REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jva_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETXX XXXXXXESAD 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 K N 1.949 122.352 120.400 0.006 0.000 2.422 2 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 2 K C -1.290 175.296 176.600 -0.024 0.000 0.933 2 K CA -0.729 55.552 56.287 -0.010 0.000 0.798 2 K CB 3.165 35.660 32.500 -0.009 0.000 1.238 2 K HN 0.666 nan 8.250 nan 0.000 0.428 3 I N 3.118 123.666 120.570 -0.037 0.000 2.533 3 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 3 I C 1.472 177.568 176.117 -0.034 0.000 1.109 3 I CA 0.341 61.614 61.300 -0.046 0.000 1.412 3 I CB 0.706 38.670 38.000 -0.060 0.000 1.396 3 I HN 0.692 nan 8.210 nan 0.000 0.543 4 K N 6.291 126.674 120.400 -0.028 0.000 2.141 4 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 4 K C 0.177 176.766 176.600 -0.019 0.000 1.045 4 K CA 0.690 56.967 56.287 -0.018 0.000 0.971 4 K CB 0.480 32.975 32.500 -0.008 0.000 0.795 4 K HN 0.773 nan 8.250 nan 0.000 0.459 5 Q N -0.483 119.306 119.800 -0.017 0.000 2.522 5 Q HA 0.407 4.747 4.340 -0.000 0.000 0.285 5 Q C -1.580 174.403 176.000 -0.028 0.000 0.982 5 Q CA -1.104 54.682 55.803 -0.027 0.000 0.805 5 Q CB 2.201 30.947 28.738 0.014 0.000 1.457 5 Q HN -0.097 nan 8.270 nan 0.000 0.394 6 V N 1.304 121.164 119.914 -0.090 0.000 2.577 6 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 6 V C -1.327 174.667 176.094 -0.167 0.000 1.042 6 V CA -0.582 61.675 62.300 -0.072 0.000 0.872 6 V CB 1.552 33.337 31.823 -0.063 0.000 0.998 6 V HN 0.773 nan 8.190 nan 0.000 0.423 7 H N 1.822 120.862 119.070 -0.050 0.000 2.621 7 H HA 0.857 5.413 4.556 -0.000 0.000 0.360 7 H C -0.763 174.540 175.328 -0.042 0.000 1.163 7 H CA -0.509 55.514 56.048 -0.041 0.000 1.194 7 H CB 2.215 31.955 29.762 -0.037 0.000 1.649 7 H HN 0.505 nan 8.280 nan 0.000 0.532 8 V N 2.733 122.694 119.914 0.079 0.000 3.012 8 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 8 V C -1.546 174.563 176.094 0.023 0.000 1.166 8 V CA -0.661 61.656 62.300 0.028 0.000 0.974 8 V CB 1.849 33.667 31.823 -0.008 0.000 1.040 8 V HN 0.985 nan 8.190 nan 0.000 0.428 9 R N 4.826 125.327 120.500 0.003 0.000 2.740 9 R HA 0.907 5.247 4.340 -0.000 0.000 0.273 9 R C -0.786 175.506 176.300 -0.013 0.000 0.998 9 R CA -0.440 55.658 56.100 -0.004 0.000 0.900 9 R CB 2.025 32.318 30.300 -0.013 0.000 1.223 9 R HN 0.995 nan 8.270 nan 0.000 0.466 10 A N 1.222 124.036 122.820 -0.010 0.000 2.388 10 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 10 A C -0.295 177.284 177.584 -0.009 0.000 1.095 10 A CA -0.287 51.743 52.037 -0.011 0.000 0.791 10 A CB 0.957 19.953 19.000 -0.008 0.000 1.029 10 A HN 0.670 nan 8.150 nan 0.000 0.489 11 S N 1.193 116.887 115.700 -0.009 0.000 2.521 11 S HA 0.609 5.079 4.470 -0.000 0.000 0.295 11 S C -0.807 173.793 174.600 0.001 0.000 1.098 11 S CA -0.707 57.490 58.200 -0.005 0.000 0.999 11 S CB 0.900 64.094 63.200 -0.011 0.000 1.034 11 S HN 0.716 nan 8.310 nan 0.000 0.483 12 K N 5.243 125.647 120.400 0.007 0.000 2.604 12 K HA 0.467 4.787 4.320 -0.000 0.000 0.247 12 K C -1.465 175.143 176.600 0.013 0.000 0.956 12 K CA -0.633 55.659 56.287 0.009 0.000 0.896 12 K CB 0.620 33.126 32.500 0.010 0.000 1.131 12 K HN 0.562 nan 8.250 nan 0.000 0.440 13 I N 3.854 124.431 120.570 0.012 0.000 2.378 13 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 13 I C 0.127 176.253 176.117 0.015 0.000 0.992 13 I CA -0.821 60.488 61.300 0.014 0.000 1.154 13 I CB 1.496 39.504 38.000 0.013 0.000 1.315 13 I HN 0.601 nan 8.210 nan 0.000 0.448 14 K N 6.280 126.689 120.400 0.015 0.000 2.350 14 K HA 0.361 4.681 4.320 -0.000 0.000 0.279 14 K C -0.792 175.818 176.600 0.016 0.000 1.027 14 K CA -0.352 55.944 56.287 0.015 0.000 0.969 14 K CB 0.716 33.225 32.500 0.014 0.000 0.954 14 K HN 0.494 nan 8.250 nan 0.000 0.474 15 L N 5.024 126.256 121.223 0.015 0.000 2.350 15 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 15 L C 1.329 178.208 176.870 0.015 0.000 1.099 15 L CA -0.381 54.468 54.840 0.016 0.000 0.808 15 L CB 1.210 43.277 42.059 0.013 0.000 1.149 15 L HN 0.741 nan 8.230 nan 0.000 0.442 16 K N 0.812 121.224 120.400 0.019 0.000 2.209 16 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 16 K C -0.084 176.522 176.600 0.009 0.000 1.048 16 K CA 0.985 57.282 56.287 0.017 0.000 0.940 16 K CB 0.169 32.684 32.500 0.024 0.000 0.729 16 K HN 0.492 nan 8.250 nan 0.000 0.451 17 E N 0.368 120.572 120.200 0.006 0.000 2.314 17 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 17 E C -0.432 176.166 176.600 -0.004 0.000 0.884 17 E CA -0.395 56.004 56.400 -0.002 0.000 0.753 17 E CB 1.988 31.685 29.700 -0.006 0.000 1.213 17 E HN 0.102 nan 8.360 nan 0.000 0.432 28 S N 0.139 115.852 115.700 0.021 0.000 2.625 28 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 28 S C -0.971 173.645 174.600 0.025 0.000 1.161 28 S CA -0.475 57.737 58.200 0.020 0.000 0.820 28 S CB 1.810 65.021 63.200 0.017 0.000 1.137 28 S HN 0.704 nan 8.310 nan 0.000 0.470 29 A N 1.115 123.947 122.820 0.019 0.000 2.249 29 A HA 0.629 4.949 4.320 -0.000 0.000 0.314 29 A C -0.807 176.783 177.584 0.010 0.000 1.290 29 A CA -0.553 51.494 52.037 0.016 0.000 0.893 29 A CB -0.038 18.967 19.000 0.008 0.000 1.165 29 A HN 0.718 nan 8.150 nan 0.000 0.530 30 D N 2.370 122.776 120.400 0.010 0.000 2.381 30 D HA 0.508 5.148 4.640 -0.000 0.000 0.235 30 D C -0.190 176.104 176.300 -0.010 0.000 1.068 30 D CA 0.302 54.304 54.000 0.002 0.000 0.832 30 D CB 1.804 42.608 40.800 0.007 0.000 1.101 30 D HN 0.623 nan 8.370 nan 0.000 0.515 31 S N 0.043 115.735 115.700 -0.013 0.000 2.671 31 S HA 0.797 5.267 4.470 -0.000 0.000 0.277 31 S C -1.028 173.560 174.600 -0.020 0.000 1.165 31 S CA -1.011 57.177 58.200 -0.021 0.000 0.822 31 S CB 1.936 65.124 63.200 -0.020 0.000 1.150 31 S HN 0.371 nan 8.310 nan 0.000 0.479 32 A N 0.949 123.756 122.820 -0.022 0.000 2.271 32 A HA 0.760 5.080 4.320 -0.000 0.000 0.317 32 A C -0.545 177.032 177.584 -0.011 0.000 1.245 32 A CA -0.773 51.252 52.037 -0.020 0.000 0.857 32 A CB -0.061 18.922 19.000 -0.028 0.000 1.175 32 A HN 0.773 nan 8.150 nan 0.000 0.512 33 I N 3.021 123.585 120.570 -0.010 0.000 2.377 33 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 33 I C -0.587 175.538 176.117 0.012 0.000 0.987 33 I CA -0.692 60.609 61.300 0.003 0.000 1.185 33 I CB 1.842 39.831 38.000 -0.019 0.000 1.341 33 I HN 0.304 nan 8.210 nan 0.000 0.455 34 V N 6.117 126.050 119.914 0.032 0.000 2.581 34 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 34 V C -0.318 175.772 176.094 -0.007 0.000 1.041 34 V CA -0.609 61.702 62.300 0.017 0.000 0.907 34 V CB 2.073 33.901 31.823 0.008 0.000 0.994 34 V HN 0.680 nan 8.190 nan 0.000 0.442 35 E N 4.180 124.351 120.200 -0.048 0.000 2.218 35 E HA 0.553 4.903 4.350 -0.000 0.000 0.263 35 E C -1.365 175.162 176.600 -0.121 0.000 0.879 35 E CA -0.442 55.841 56.400 -0.195 0.000 0.762 35 E CB 2.520 32.111 29.700 -0.182 0.000 1.166 35 E HN 0.508 nan 8.360 nan 0.000 0.415 36 I N 2.552 123.015 120.570 -0.179 0.000 2.362 36 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 36 I C -0.116 175.924 176.117 -0.128 0.000 0.994 36 I CA -0.474 60.758 61.300 -0.114 0.000 1.158 36 I CB 1.602 39.533 38.000 -0.114 0.000 1.315 36 I HN 0.456 nan 8.210 nan 0.000 0.451 37 E N 4.779 124.936 120.200 -0.072 0.000 2.195 37 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 37 E C -0.563 176.009 176.600 -0.046 0.000 0.923 37 E CA -0.572 55.790 56.400 -0.063 0.000 0.790 37 E CB 1.765 31.446 29.700 -0.031 0.000 1.155 37 E HN 0.669 nan 8.360 nan 0.000 0.402 38 T N 0.890 115.417 114.554 -0.045 0.000 2.902 38 T HA 0.209 4.559 4.350 -0.000 0.000 0.280 38 T C 1.033 175.723 174.700 -0.017 0.000 0.992 38 T CA -0.743 61.338 62.100 -0.032 0.000 1.015 38 T CB 1.270 70.121 68.868 -0.029 0.000 1.044 38 T HN 0.410 nan 8.240 nan 0.000 0.520 39 E N 0.696 120.889 120.200 -0.012 0.000 2.160 39 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 39 E C 1.621 178.219 176.600 -0.003 0.000 0.991 39 E CA 1.387 57.783 56.400 -0.006 0.000 0.810 39 E CB -0.066 29.631 29.700 -0.005 0.000 0.742 39 E HN 0.795 nan 8.360 nan 0.000 0.466 40 E N -0.752 119.446 120.200 -0.002 0.000 2.476 40 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 40 E C 0.847 177.446 176.600 -0.000 0.000 1.064 40 E CA 0.363 56.764 56.400 0.001 0.000 0.866 40 E CB 0.337 30.040 29.700 0.006 0.000 0.952 40 E HN 0.355 nan 8.360 nan 0.000 0.492 41 G N 1.144 109.941 108.800 -0.005 0.000 2.176 41 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 41 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 41 G C 0.248 175.140 174.900 -0.013 0.000 0.986 41 G CA -0.317 44.779 45.100 -0.007 0.000 0.643 41 G HN 0.156 nan 8.290 nan 0.000 0.522 42 L N 0.876 122.088 121.223 -0.018 0.000 2.417 42 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 42 L C 0.356 177.189 176.870 -0.062 0.000 1.158 42 L CA -0.595 54.229 54.840 -0.027 0.000 0.819 42 L CB 1.469 43.514 42.059 -0.023 0.000 1.112 42 L HN -0.036 nan 8.230 nan 0.000 0.458 43 V N 1.707 121.572 119.914 -0.082 0.000 2.483 43 V HA 0.551 4.671 4.120 -0.000 0.000 0.297 43 V C 0.365 176.291 176.094 -0.279 0.000 1.027 43 V CA -0.559 61.624 62.300 -0.194 0.000 0.855 43 V CB 1.600 33.293 31.823 -0.217 0.000 0.995 43 V HN 0.880 nan 8.190 nan 0.000 0.424 44 G N 2.940 111.550 108.800 -0.318 0.000 2.400 44 G HA2 0.647 4.607 3.960 -0.000 0.000 0.333 44 G HA3 0.647 4.607 3.960 -0.000 0.000 0.333 44 G C -1.597 173.052 174.900 -0.419 0.000 1.143 44 G CA -0.383 44.564 45.100 -0.255 0.000 0.914 44 G HN 0.475 nan 8.290 nan 0.000 0.480 45 Y N -0.005 120.287 120.300 -0.014 0.000 2.360 45 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 45 Y C 0.830 176.725 175.900 -0.008 0.000 1.039 45 Y CA -0.194 57.900 58.100 -0.010 0.000 1.109 45 Y CB 2.614 41.072 38.460 -0.003 0.000 1.201 45 Y HN 0.762 nan 8.280 nan 0.000 0.458 46 G N 1.325 110.199 108.800 0.123 0.000 2.642 46 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 46 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 46 G C -1.964 172.974 174.900 0.062 0.000 1.341 46 G CA -0.802 44.342 45.100 0.074 0.000 0.916 46 G HN 0.522 nan 8.290 nan 0.000 0.474 47 E N -0.662 119.562 120.200 0.039 0.000 2.331 47 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 47 E C -0.748 175.854 176.600 0.004 0.000 0.895 47 E CA -1.052 55.359 56.400 0.019 0.000 0.753 47 E CB 2.074 31.782 29.700 0.013 0.000 1.216 47 E HN 0.765 nan 8.360 nan 0.000 0.434 48 G N 1.668 110.463 108.800 -0.009 0.000 2.660 48 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 48 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 48 G C -0.458 174.418 174.900 -0.039 0.000 1.329 48 G CA -0.565 44.521 45.100 -0.024 0.000 1.000 48 G HN 0.430 nan 8.290 nan 0.000 0.514 49 G N 3.490 112.260 108.800 -0.051 0.000 2.504 49 G HA2 0.576 4.536 3.960 -0.000 0.000 0.326 49 G HA3 0.576 4.536 3.960 -0.000 0.000 0.326 49 G C -2.335 172.511 174.900 -0.090 0.000 1.073 49 G CA -1.129 43.934 45.100 -0.060 0.000 1.030 49 G HN 0.404 nan 8.290 nan 0.000 0.448 50 P HA 0.348 nan 4.420 nan 0.000 0.274 50 P C 0.605 177.791 177.300 -0.189 0.000 1.264 50 P CA 0.029 63.056 63.100 -0.121 0.000 0.795 50 P CB 0.848 32.492 31.700 -0.092 0.000 1.064 51 G N -0.178 108.459 108.800 -0.271 0.000 4.002 51 G HA2 0.083 4.043 3.960 -0.000 0.000 0.280 51 G HA3 0.083 4.043 3.960 -0.000 0.000 0.280 51 G C 0.295 174.863 174.900 -0.553 0.000 3.418 51 G CA -0.270 44.489 45.100 -0.568 0.000 0.589 51 G HN 0.568 nan 8.290 nan 0.000 0.283 52 I N 1.279 121.608 120.570 -0.402 0.000 2.194 52 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 52 I C 2.354 178.403 176.117 -0.112 0.000 1.093 52 I CA 1.840 63.045 61.300 -0.159 0.000 1.355 52 I CB 0.107 38.099 38.000 -0.015 0.000 1.046 52 I HN 0.533 nan 8.210 nan 0.000 0.413 53 F N -0.588 119.388 119.950 0.044 0.000 2.748 53 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 53 F C 1.697 177.536 175.800 0.066 0.000 1.154 53 F CA 0.514 58.539 58.000 0.043 0.000 1.446 53 F CB -0.830 38.183 39.000 0.022 0.000 1.112 53 F HN -0.032 nan 8.300 nan 0.000 0.584 54 I N 0.149 120.623 120.570 -0.160 0.000 3.443 54 I HA -0.035 4.135 4.170 -0.000 0.000 0.277 54 I C 2.196 178.431 176.117 0.196 0.000 1.169 54 I CA 1.173 62.499 61.300 0.044 0.000 1.419 54 I CB -0.087 37.869 38.000 -0.073 0.000 1.331 54 I HN 0.222 nan 8.210 nan 0.000 0.458 55 T N -2.890 111.731 114.554 0.113 0.000 2.971 55 T HA 0.337 4.687 4.350 -0.000 0.000 0.252 55 T C 1.534 176.416 174.700 0.303 0.000 1.022 55 T CA 0.605 62.914 62.100 0.350 0.000 0.980 55 T CB 1.008 70.007 68.868 0.217 0.000 1.044 55 T HN 0.459 nan 8.240 nan 0.000 0.501 56 G N 1.362 110.236 108.800 0.124 0.000 2.195 56 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 56 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 56 G C -0.196 174.752 174.900 0.079 0.000 0.984 56 G CA 0.029 45.195 45.100 0.109 0.000 0.633 56 G HN 0.655 nan 8.290 nan 0.000 0.525 57 E N 1.653 121.880 120.200 0.047 0.000 2.338 57 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 57 E C 0.819 177.395 176.600 -0.039 0.000 1.029 57 E CA 0.542 56.938 56.400 -0.007 0.000 0.872 57 E CB 0.749 30.413 29.700 -0.060 0.000 1.015 57 E HN 0.448 nan 8.360 nan 0.000 0.417 58 T N -0.171 114.365 114.554 -0.029 0.000 2.950 58 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 58 T C 0.711 175.387 174.700 -0.039 0.000 1.035 58 T CA -0.918 61.164 62.100 -0.029 0.000 1.028 58 T CB 1.160 70.021 68.868 -0.013 0.000 1.109 58 T HN 0.308 nan 8.240 nan 0.000 0.514 59 L N 1.587 122.790 121.223 -0.032 0.000 2.056 59 L HA 0.189 4.529 4.340 -0.000 0.000 0.207 59 L C 2.709 179.556 176.870 -0.038 0.000 1.078 59 L CA 2.345 57.164 54.840 -0.035 0.000 0.749 59 L CB -1.475 40.570 42.059 -0.023 0.000 0.901 59 L HN 0.934 nan 8.230 nan 0.000 0.433 60 A N -0.553 122.248 122.820 -0.031 0.000 1.902 60 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 60 A C 2.320 179.875 177.584 -0.048 0.000 1.181 60 A CA 1.574 53.591 52.037 -0.034 0.000 0.623 60 A CB -1.532 17.454 19.000 -0.023 0.000 0.818 60 A HN 0.525 nan 8.150 nan 0.000 0.443 61 G N -1.432 107.339 108.800 -0.048 0.000 2.403 61 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 61 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 61 G C 1.544 176.386 174.900 -0.098 0.000 1.154 61 G CA 1.538 46.600 45.100 -0.063 0.000 0.784 61 G HN 0.426 nan 8.290 nan 0.000 0.538 62 T N 1.454 115.954 114.554 -0.090 0.000 2.777 62 T HA -0.015 4.334 4.350 -0.000 0.000 0.266 62 T C 2.428 177.056 174.700 -0.119 0.000 1.040 62 T CA 0.783 62.818 62.100 -0.108 0.000 1.141 62 T CB -0.179 68.640 68.868 -0.081 0.000 0.868 62 T HN 0.138 nan 8.240 nan 0.000 0.444 63 L N 0.682 121.850 121.223 -0.090 0.000 2.017 63 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 63 L C 2.802 179.604 176.870 -0.114 0.000 1.073 63 L CA 1.620 56.409 54.840 -0.085 0.000 0.745 63 L CB -0.529 41.496 42.059 -0.058 0.000 0.894 63 L HN 0.348 nan 8.230 nan 0.000 0.432 64 E N -0.245 119.885 120.200 -0.117 0.000 2.077 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 64 E C 1.962 178.435 176.600 -0.213 0.000 0.989 64 E CA 1.906 58.227 56.400 -0.132 0.000 0.800 64 E CB 0.071 29.709 29.700 -0.104 0.000 0.746 64 E HN 0.376 nan 8.360 nan 0.000 0.452 65 T N 1.108 115.489 114.554 -0.289 0.000 2.777 65 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 65 T C 1.890 176.147 174.700 -0.738 0.000 1.040 65 T CA 1.318 63.089 62.100 -0.549 0.000 1.141 65 T CB -0.194 68.334 68.868 -0.567 0.000 0.868 65 T HN 0.191 nan 8.240 nan 0.000 0.444 66 I N 1.008 121.325 120.570 -0.422 0.000 2.208 66 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 66 I C 2.657 178.689 176.117 -0.141 0.000 1.097 66 I CA 1.415 62.584 61.300 -0.218 0.000 1.363 66 I CB -0.400 37.551 38.000 -0.080 0.000 1.051 66 I HN 0.347 nan 8.210 nan 0.000 0.413 67 E N 0.701 120.810 120.200 -0.151 0.000 2.085 67 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 67 E C 2.343 178.890 176.600 -0.089 0.000 0.994 67 E CA 1.200 57.538 56.400 -0.104 0.000 0.801 67 E CB -0.121 29.520 29.700 -0.099 0.000 0.743 67 E HN 0.486 nan 8.360 nan 0.000 0.453 68 L N 0.032 121.168 121.223 -0.145 0.000 2.046 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 68 L C 2.362 179.266 176.870 0.057 0.000 1.077 68 L CA 0.797 55.586 54.840 -0.085 0.000 0.747 68 L CB -0.363 41.606 42.059 -0.151 0.000 0.896 68 L HN 0.111 nan 8.230 nan 0.000 0.432 69 F N 0.446 120.358 119.950 -0.062 0.000 2.102 69 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 69 F C 2.550 178.302 175.800 -0.079 0.000 1.105 69 F CA 0.960 58.916 58.000 -0.074 0.000 1.239 69 F CB -1.740 37.208 39.000 -0.087 0.000 0.991 69 F HN 0.023 nan 8.300 nan 0.000 0.474 70 G N -0.475 108.398 108.800 0.122 0.000 2.476 70 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 70 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 70 G C 1.556 176.453 174.900 -0.005 0.000 1.164 70 G CA 0.824 45.938 45.100 0.022 0.000 0.768 70 G HN 0.385 nan 8.290 nan 0.000 0.560 71 Q N 0.166 119.963 119.800 -0.005 0.000 2.124 71 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 71 Q C 2.900 178.897 176.000 -0.005 0.000 0.977 71 Q CA 1.204 56.997 55.803 -0.016 0.000 0.850 71 Q CB -0.239 28.488 28.738 -0.018 0.000 0.901 71 Q HN 0.503 nan 8.270 nan 0.000 0.429 72 A N 1.268 124.099 122.820 0.019 0.000 2.067 72 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 72 A C 1.905 179.478 177.584 -0.019 0.000 1.156 72 A CA 0.663 52.705 52.037 0.009 0.000 0.683 72 A CB -0.463 18.559 19.000 0.038 0.000 0.808 72 A HN 0.524 nan 8.150 nan 0.000 0.455 73 I N -3.270 117.283 120.570 -0.029 0.000 3.956 73 I HA 0.289 4.459 4.170 -0.000 0.000 0.333 73 I C -0.431 175.656 176.117 -0.050 0.000 1.302 73 I CA -0.622 60.645 61.300 -0.056 0.000 1.122 73 I CB -0.030 37.918 38.000 -0.087 0.000 1.013 73 I HN -0.138 nan 8.210 nan 0.000 0.405 74 I N 3.642 124.189 120.570 -0.039 0.000 2.683 74 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 74 I C 1.552 177.649 176.117 -0.033 0.000 1.175 74 I CA 1.397 62.675 61.300 -0.037 0.000 1.429 74 I CB -0.176 37.805 38.000 -0.033 0.000 1.371 74 I HN 0.612 nan 8.210 nan 0.000 0.569 75 G N 5.525 114.306 108.800 -0.031 0.000 2.241 75 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 75 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 75 G C 0.308 175.192 174.900 -0.027 0.000 0.998 75 G CA -0.304 44.780 45.100 -0.025 0.000 0.621 75 G HN 0.462 nan 8.290 nan 0.000 0.519 76 L N 0.676 121.876 121.223 -0.038 0.000 2.439 76 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 76 L C 0.611 177.457 176.870 -0.039 0.000 1.153 76 L CA -0.901 53.914 54.840 -0.042 0.000 0.808 76 L CB 0.612 42.634 42.059 -0.061 0.000 1.126 76 L HN 0.182 nan 8.230 nan 0.000 0.460 77 N N 1.536 120.221 118.700 -0.025 0.000 2.434 77 N HA 0.182 4.922 4.740 -0.000 0.000 0.272 77 N C -2.002 173.482 175.510 -0.043 0.000 1.040 77 N CA -1.825 51.225 53.050 0.001 0.000 0.956 77 N CB 1.868 40.388 38.487 0.054 0.000 1.108 77 N HN 0.214 nan 8.380 nan 0.000 0.481 78 P HA -0.059 nan 4.420 nan 0.000 0.218 78 P C 0.779 177.879 177.300 -0.334 0.000 1.146 78 P CA 1.116 64.065 63.100 -0.251 0.000 0.813 78 P CB 0.040 31.543 31.700 -0.329 0.000 0.778 79 F N -1.275 118.596 119.950 -0.132 0.000 2.407 79 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 79 F C 1.412 177.140 175.800 -0.120 0.000 1.097 79 F CA 0.748 58.670 58.000 -0.130 0.000 1.422 79 F CB -0.789 38.162 39.000 -0.083 0.000 1.067 79 F HN -0.117 nan 8.300 nan 0.000 0.539 80 N N 1.348 120.068 118.700 0.033 0.000 3.254 80 N HA -0.036 4.704 4.740 -0.000 0.000 0.308 80 N C 1.346 176.804 175.510 -0.087 0.000 1.281 80 N CA 0.117 53.161 53.050 -0.009 0.000 1.212 80 N CB -0.462 38.016 38.487 -0.015 0.000 1.478 80 N HN 0.162 nan 8.380 nan 0.000 0.548 81 I N 0.554 121.052 120.570 -0.120 0.000 2.567 81 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 81 I C 1.801 177.782 176.117 -0.227 0.000 1.184 81 I CA 1.227 62.408 61.300 -0.198 0.000 1.451 81 I CB 0.157 38.017 38.000 -0.232 0.000 1.089 81 I HN 0.272 nan 8.210 nan 0.000 0.441 82 E N 0.512 120.633 120.200 -0.132 0.000 2.028 82 E HA -0.276 4.073 4.350 -0.000 0.000 0.191 82 E C 2.146 178.701 176.600 -0.075 0.000 0.988 82 E CA 1.266 57.611 56.400 -0.091 0.000 0.799 82 E CB -0.306 29.403 29.700 0.015 0.000 0.755 82 E HN 0.523 nan 8.360 nan 0.000 0.447 83 K N 0.551 120.912 120.400 -0.066 0.000 2.097 83 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 83 K C 2.155 178.687 176.600 -0.112 0.000 1.050 83 K CA 0.553 56.800 56.287 -0.067 0.000 0.938 83 K CB 0.041 32.508 32.500 -0.054 0.000 0.718 83 K HN -0.032 nan 8.250 nan 0.000 0.442 84 I N 1.485 121.960 120.570 -0.158 0.000 2.163 84 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 84 I C 2.295 178.212 176.117 -0.333 0.000 1.085 84 I CA 1.667 62.818 61.300 -0.248 0.000 1.347 84 I CB -1.307 36.517 38.000 -0.293 0.000 1.044 84 I HN 0.366 nan 8.210 nan 0.000 0.408 85 H N 0.118 119.027 119.070 -0.267 0.000 2.428 85 H HA -0.119 4.437 4.556 -0.000 0.000 0.296 85 H C 2.121 177.345 175.328 -0.174 0.000 1.062 85 H CA 1.314 57.217 56.048 -0.243 0.000 1.350 85 H CB 0.199 29.807 29.762 -0.256 0.000 1.403 85 H HN 0.471 nan 8.280 nan 0.000 0.533 86 E N 0.822 121.000 120.200 -0.037 0.000 2.051 86 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 86 E C 2.255 178.817 176.600 -0.063 0.000 0.991 86 E CA 1.117 57.500 56.400 -0.028 0.000 0.799 86 E CB 0.192 29.879 29.700 -0.022 0.000 0.748 86 E HN 0.090 nan 8.360 nan 0.000 0.449 87 V N 1.227 121.075 119.914 -0.110 0.000 2.295 87 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 87 V C 2.511 178.504 176.094 -0.167 0.000 1.049 87 V CA 2.024 64.255 62.300 -0.115 0.000 1.024 87 V CB -0.440 31.307 31.823 -0.127 0.000 0.648 87 V HN 0.393 nan 8.190 nan 0.000 0.447 88 M N -0.423 118.958 119.600 -0.364 0.000 2.159 88 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 88 M C 1.891 178.069 176.300 -0.204 0.000 1.063 88 M CA 1.709 56.617 55.300 -0.655 0.000 1.110 88 M CB -0.649 31.257 32.600 -1.155 0.000 1.374 88 M HN 0.326 nan 8.290 nan 0.000 0.411 89 D N 0.445 120.789 120.400 -0.094 0.000 2.219 89 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 89 D C 1.858 178.190 176.300 0.053 0.000 0.970 89 D CA 1.075 55.090 54.000 0.026 0.000 0.851 89 D CB -0.145 40.682 40.800 0.046 0.000 0.943 89 D HN 0.340 nan 8.370 nan 0.000 0.488 90 K N 0.089 120.507 120.400 0.029 0.000 2.103 90 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 90 K C 2.183 178.828 176.600 0.074 0.000 1.052 90 K CA 0.495 56.808 56.287 0.042 0.000 0.945 90 K CB 0.171 32.684 32.500 0.022 0.000 0.722 90 K HN 0.153 nan 8.250 nan 0.000 0.443 91 I N -0.183 120.455 120.570 0.114 0.000 2.233 91 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 91 I C 1.138 177.366 176.117 0.185 0.000 1.093 91 I CA 0.545 61.950 61.300 0.175 0.000 1.380 91 I CB 0.191 38.382 38.000 0.318 0.000 1.067 91 I HN -0.065 nan 8.210 nan 0.000 0.413 92 S N -0.340 115.515 115.700 0.257 0.000 2.561 92 S HA 0.593 5.063 4.470 -0.000 0.000 0.303 92 S C 0.529 175.240 174.600 0.184 0.000 1.110 92 S CA -0.433 57.891 58.200 0.206 0.000 1.034 92 S CB 1.793 65.137 63.200 0.240 0.000 1.010 92 S HN 0.218 nan 8.310 nan 0.000 0.482 93 A N 3.776 126.695 122.820 0.164 0.000 2.119 93 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 93 A C 0.253 178.012 177.584 0.293 0.000 1.153 93 A CA 0.670 52.815 52.037 0.179 0.000 0.692 93 A CB -0.238 18.845 19.000 0.138 0.000 0.799 93 A HN 0.986 nan 8.150 nan 0.000 0.458 94 F N -1.972 118.034 119.950 0.093 0.000 2.911 94 F HA 0.491 5.018 4.527 0.000 0.000 0.349 94 F C -0.679 175.185 175.800 0.105 0.000 1.222 94 F CA -0.318 57.742 58.000 0.100 0.000 1.164 94 F CB 0.808 39.852 39.000 0.074 0.000 1.454 94 F HN 0.165 nan 8.300 nan 0.000 0.616 95 A N 7.435 129.975 122.820 -0.467 0.000 3.134 95 A HA 0.386 4.706 4.320 -0.000 0.000 0.237 95 A C -2.517 174.905 177.584 -0.270 0.000 1.233 95 A CA -0.523 51.293 52.037 -0.368 0.000 1.112 95 A CB -0.119 18.832 19.000 -0.082 0.000 1.365 95 A HN 0.375 nan 8.150 nan 0.000 0.796 96 P HA -0.208 nan 4.420 nan 0.000 0.216 96 P C 1.573 178.807 177.300 -0.109 0.000 1.150 96 P CA 2.009 64.991 63.100 -0.197 0.000 0.837 96 P CB 0.245 31.821 31.700 -0.207 0.000 0.786 97 A N 0.592 123.330 122.820 -0.137 0.000 1.873 97 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 97 A C 2.541 180.109 177.584 -0.026 0.000 1.186 97 A CA 2.058 54.045 52.037 -0.083 0.000 0.616 97 A CB -1.507 17.434 19.000 -0.099 0.000 0.823 97 A HN 0.230 nan 8.150 nan 0.000 0.442 98 A N -0.067 122.747 122.820 -0.010 0.000 1.898 98 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 98 A C 2.109 179.836 177.584 0.238 0.000 1.181 98 A CA 1.781 53.864 52.037 0.076 0.000 0.620 98 A CB -0.421 18.563 19.000 -0.027 0.000 0.819 98 A HN 0.536 nan 8.150 nan 0.000 0.442 99 K N -0.264 120.274 120.400 0.230 0.000 2.097 99 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 99 K C 2.273 178.890 176.600 0.028 0.000 1.050 99 K CA 1.049 57.380 56.287 0.073 0.000 0.938 99 K CB -0.307 32.214 32.500 0.035 0.000 0.718 99 K HN 0.431 nan 8.250 nan 0.000 0.442 100 A N 1.617 124.467 122.820 0.050 0.000 1.933 100 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 100 A C 2.378 179.987 177.584 0.041 0.000 1.175 100 A CA 1.746 53.812 52.037 0.050 0.000 0.628 100 A CB -0.634 18.376 19.000 0.016 0.000 0.814 100 A HN 0.324 nan 8.150 nan 0.000 0.444 101 A N 0.138 122.979 122.820 0.035 0.000 1.877 101 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 101 A C 2.032 179.631 177.584 0.025 0.000 1.186 101 A CA 1.698 53.755 52.037 0.032 0.000 0.620 101 A CB -0.484 18.534 19.000 0.030 0.000 0.822 101 A HN 0.404 nan 8.150 nan 0.000 0.443 102 I N 0.496 121.076 120.570 0.017 0.000 2.163 102 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 102 I C 2.353 178.432 176.117 -0.064 0.000 1.081 102 I CA 1.823 63.099 61.300 -0.040 0.000 1.353 102 I CB -1.417 36.524 38.000 -0.098 0.000 1.054 102 I HN 0.486 nan 8.210 nan 0.000 0.407 103 D N 1.448 121.817 120.400 -0.053 0.000 2.106 103 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 103 D C 2.281 178.702 176.300 0.200 0.000 0.997 103 D CA 1.621 55.665 54.000 0.073 0.000 0.834 103 D CB -0.044 40.890 40.800 0.223 0.000 0.956 103 D HN 0.340 nan 8.370 nan 0.000 0.448 104 I N 1.118 121.774 120.570 0.142 0.000 2.226 104 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 104 I C 2.780 178.957 176.117 0.101 0.000 1.100 104 I CA 1.168 62.550 61.300 0.138 0.000 1.374 104 I CB -0.325 37.721 38.000 0.076 0.000 1.057 104 I HN 0.023 nan 8.210 nan 0.000 0.413 105 A N -0.214 122.628 122.820 0.037 0.000 1.933 105 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 105 A C 2.430 179.971 177.584 -0.071 0.000 1.175 105 A CA 1.794 53.819 52.037 -0.019 0.000 0.628 105 A CB -1.167 17.800 19.000 -0.054 0.000 0.814 105 A HN 0.549 nan 8.150 nan 0.000 0.444 106 C N -2.341 116.901 119.300 -0.097 0.000 2.446 106 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 106 C C 2.463 177.280 174.990 -0.290 0.000 1.275 106 C CA 0.839 59.722 59.018 -0.224 0.000 1.727 106 C CB -1.630 25.938 27.740 -0.287 0.000 2.010 106 C HN 0.712 nan 8.230 nan 0.000 0.486 107 Y N 0.887 121.108 120.300 -0.132 0.000 2.293 107 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 107 Y C 2.330 178.143 175.900 -0.145 0.000 1.137 107 Y CA 1.926 59.947 58.100 -0.131 0.000 1.202 107 Y CB -0.372 38.052 38.460 -0.060 0.000 0.990 107 Y HN 0.316 nan 8.280 nan 0.000 0.537 108 D N 0.224 120.639 120.400 0.023 0.000 2.097 108 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 108 D C 2.053 178.309 176.300 -0.074 0.000 0.989 108 D CA 1.305 55.294 54.000 -0.018 0.000 0.827 108 D CB -0.279 40.534 40.800 0.021 0.000 0.966 108 D HN 0.290 nan 8.370 nan 0.000 0.456 109 L N -0.308 120.835 121.223 -0.134 0.000 2.083 109 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 109 L C 2.791 179.511 176.870 -0.250 0.000 1.083 109 L CA 0.822 55.559 54.840 -0.173 0.000 0.752 109 L CB -0.325 41.610 42.059 -0.206 0.000 0.899 109 L HN 0.138 nan 8.230 nan 0.000 0.433 110 M N -0.760 118.583 119.600 -0.429 0.000 2.080 110 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 110 M C 2.318 178.546 176.300 -0.119 0.000 1.068 110 M CA 2.049 56.962 55.300 -0.646 0.000 1.109 110 M CB -0.949 31.202 32.600 -0.748 0.000 1.342 110 M HN 0.375 nan 8.290 nan 0.000 0.405 111 G N -0.342 108.417 108.800 -0.070 0.000 2.418 111 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 111 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 111 G C 1.387 176.291 174.900 0.007 0.000 1.158 111 G CA 0.552 45.646 45.100 -0.010 0.000 0.771 111 G HN 0.509 nan 8.290 nan 0.000 0.545 112 Q N -0.196 119.599 119.800 -0.010 0.000 2.079 112 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 112 Q C 2.490 178.513 176.000 0.038 0.000 0.974 112 Q CA 1.420 57.229 55.803 0.010 0.000 0.840 112 Q CB -0.135 28.604 28.738 0.000 0.000 0.898 112 Q HN 0.350 nan 8.270 nan 0.000 0.430 113 K N 1.151 121.589 120.400 0.063 0.000 2.097 113 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 113 K C 1.653 178.335 176.600 0.138 0.000 1.050 113 K CA 1.428 57.790 56.287 0.126 0.000 0.938 113 K CB -0.314 32.335 32.500 0.248 0.000 0.718 113 K HN 0.161 nan 8.250 nan 0.000 0.442 114 A N 0.127 123.052 122.820 0.174 0.000 2.208 114 A HA 0.026 4.346 4.320 -0.000 0.000 0.209 114 A C -0.051 177.568 177.584 0.058 0.000 1.161 114 A CA 0.626 52.736 52.037 0.122 0.000 0.782 114 A CB -0.332 18.767 19.000 0.165 0.000 0.816 114 A HN 0.495 nan 8.150 nan 0.000 0.477 115 Q N -1.570 118.258 119.800 0.048 0.000 2.460 115 Q HA -0.163 4.177 4.340 -0.000 0.000 0.311 115 Q C -1.223 174.781 176.000 0.008 0.000 1.396 115 Q CA 0.657 56.475 55.803 0.025 0.000 0.838 115 Q CB -1.675 27.076 28.738 0.022 0.000 1.140 115 Q HN 0.651 nan 8.270 nan 0.000 0.415 116 L N -0.845 120.375 121.223 -0.005 0.000 2.434 116 L HA 0.596 4.935 4.340 -0.000 0.000 0.260 116 L C -2.394 174.420 176.870 -0.093 0.000 0.983 116 L CA -2.370 52.441 54.840 -0.049 0.000 0.820 116 L CB 2.164 44.197 42.059 -0.044 0.000 1.361 116 L HN -0.150 nan 8.230 nan 0.000 0.410 117 P HA 0.036 nan 4.420 nan 0.000 0.269 117 P C 0.447 177.596 177.300 -0.252 0.000 1.209 117 P CA -0.393 62.599 63.100 -0.181 0.000 0.776 117 P CB 0.734 32.266 31.700 -0.281 0.000 0.876 118 L N 4.598 125.687 121.223 -0.223 0.000 2.043 118 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 118 L C 2.066 178.958 176.870 0.037 0.000 1.075 118 L CA 2.018 56.763 54.840 -0.158 0.000 0.752 118 L CB -1.739 40.093 42.059 -0.379 0.000 0.891 118 L HN 0.481 nan 8.230 nan 0.000 0.432 119 Y N -1.609 118.904 120.300 0.355 0.000 2.384 119 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 119 Y C 2.105 178.095 175.900 0.150 0.000 1.152 119 Y CA 1.185 59.434 58.100 0.248 0.000 1.258 119 Y CB -1.255 37.333 38.460 0.213 0.000 0.979 119 Y HN 0.280 nan 8.280 nan 0.000 0.549 120 Q N 0.726 120.356 119.800 -0.282 0.000 2.230 120 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 120 Q C 2.059 178.076 176.000 0.028 0.000 0.963 120 Q CA 1.042 56.782 55.803 -0.104 0.000 0.866 120 Q CB -0.066 28.533 28.738 -0.231 0.000 0.931 120 Q HN 0.631 nan 8.270 nan 0.000 0.452 121 L N -0.168 121.080 121.223 0.043 0.000 2.558 121 L HA 0.068 4.408 4.340 -0.000 0.000 0.225 121 L C 1.437 178.386 176.870 0.132 0.000 1.128 121 L CA 0.196 55.099 54.840 0.105 0.000 0.868 121 L CB 0.137 42.280 42.059 0.140 0.000 1.006 121 L HN 0.081 nan 8.230 nan 0.000 0.454 122 L N -1.089 120.210 121.223 0.126 0.000 2.769 122 L HA 0.375 4.715 4.340 -0.000 0.000 0.240 122 L C 1.231 178.166 176.870 0.108 0.000 1.163 122 L CA 0.454 55.358 54.840 0.107 0.000 0.962 122 L CB 0.378 42.484 42.059 0.078 0.000 1.258 122 L HN 0.318 nan 8.230 nan 0.000 0.513 123 G N -1.063 107.814 108.800 0.129 0.000 2.705 123 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.193 123 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.193 123 G C 0.941 175.951 174.900 0.182 0.000 1.015 123 G CA -0.186 44.991 45.100 0.129 0.000 0.743 123 G HN 0.332 nan 8.290 nan 0.000 0.476 124 G N -0.280 108.665 108.800 0.241 0.000 2.269 124 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.277 124 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.277 124 G C 0.885 175.939 174.900 0.256 0.000 1.008 124 G CA 1.397 46.677 45.100 0.300 0.000 0.774 124 G HN 1.431 nan 8.290 nan 0.000 0.511 125 Y N 0.419 120.770 120.300 0.086 0.000 2.224 125 Y HA 0.210 4.760 4.550 -0.000 0.000 0.289 125 Y C 1.314 177.211 175.900 -0.005 0.000 1.146 125 Y CA 1.847 59.968 58.100 0.035 0.000 1.182 125 Y CB 0.412 38.884 38.460 0.019 0.000 0.983 125 Y HN 0.370 nan 8.280 nan 0.000 0.524 126 D N -2.173 118.218 120.400 -0.015 0.000 2.643 126 D HA 0.147 4.786 4.640 -0.000 0.000 0.283 126 D C -0.899 175.150 176.300 -0.419 0.000 1.242 126 D CA -0.369 53.514 54.000 -0.195 0.000 0.863 126 D CB 0.629 41.340 40.800 -0.149 0.000 1.382 126 D HN 0.306 nan 8.370 nan 0.000 0.444 127 N N -0.303 118.082 118.700 -0.525 0.000 2.291 127 N HA 0.114 4.854 4.740 -0.000 0.000 0.244 127 N C -0.467 174.736 175.510 -0.512 0.000 1.216 127 N CA -0.411 52.075 53.050 -0.941 0.000 0.879 127 N CB 0.894 38.941 38.487 -0.733 0.000 1.167 127 N HN 0.364 nan 8.380 nan 0.000 0.515 128 Q N -0.743 118.860 119.800 -0.327 0.000 2.522 128 Q HA 0.542 4.882 4.340 -0.000 0.000 0.285 128 Q C -2.119 173.803 176.000 -0.131 0.000 0.982 128 Q CA -1.033 54.651 55.803 -0.199 0.000 0.805 128 Q CB 2.365 31.017 28.738 -0.143 0.000 1.457 128 Q HN -0.039 nan 8.270 nan 0.000 0.394 129 V N 1.777 121.640 119.914 -0.084 0.000 2.971 129 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 129 V C -1.571 174.520 176.094 -0.006 0.000 1.130 129 V CA -0.834 61.444 62.300 -0.037 0.000 0.964 129 V CB 2.141 33.947 31.823 -0.027 0.000 1.029 129 V HN 0.849 nan 8.190 nan 0.000 0.427 130 I N 4.776 125.353 120.570 0.013 0.000 2.331 130 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 130 I C 0.283 176.450 176.117 0.083 0.000 0.998 130 I CA -0.020 61.301 61.300 0.035 0.000 1.267 130 I CB 1.789 39.803 38.000 0.022 0.000 1.386 130 I HN 0.715 nan 8.210 nan 0.000 0.476 131 T N 3.774 118.418 114.554 0.151 0.000 2.932 131 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 131 T C -0.500 174.394 174.700 0.323 0.000 1.039 131 T CA -0.743 61.482 62.100 0.208 0.000 1.024 131 T CB 1.271 70.280 68.868 0.234 0.000 1.090 131 T HN 0.691 nan 8.240 nan 0.000 0.496 132 D N 2.022 122.565 120.400 0.238 0.000 2.478 132 D HA 0.506 5.146 4.640 -0.000 0.000 0.274 132 D C -0.330 176.056 176.300 0.144 0.000 1.234 132 D CA -0.573 53.559 54.000 0.220 0.000 1.069 132 D CB 0.531 41.393 40.800 0.103 0.000 1.113 132 D HN 0.578 nan 8.370 nan 0.000 0.571 133 I N -1.510 118.998 120.570 -0.103 0.000 2.656 133 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 133 I C -1.177 174.840 176.117 -0.166 0.000 1.144 133 I CA -0.549 60.590 61.300 -0.269 0.000 1.038 133 I CB 2.115 39.538 38.000 -0.962 0.000 1.244 133 I HN 0.320 nan 8.210 nan 0.000 0.420 134 T N 7.492 121.987 114.554 -0.098 0.000 2.806 134 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 134 T C -0.152 174.500 174.700 -0.079 0.000 0.966 134 T CA -0.299 61.759 62.100 -0.070 0.000 1.060 134 T CB 0.649 69.491 68.868 -0.043 0.000 0.927 134 T HN 0.304 nan 8.240 nan 0.000 0.485 135 L N 2.826 124.006 121.223 -0.072 0.000 2.292 135 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 135 L C 1.273 178.113 176.870 -0.050 0.000 1.065 135 L CA -0.849 53.951 54.840 -0.066 0.000 0.806 135 L CB 0.750 42.771 42.059 -0.063 0.000 1.175 135 L HN 0.715 nan 8.230 nan 0.000 0.431 136 G N 4.036 112.809 108.800 -0.044 0.000 2.398 136 G HA2 0.242 4.202 3.960 -0.000 0.000 0.246 136 G HA3 0.242 4.202 3.960 -0.000 0.000 0.246 136 G C 0.185 175.062 174.900 -0.039 0.000 1.289 136 G CA -0.631 44.446 45.100 -0.039 0.000 0.869 136 G HN 0.335 nan 8.290 nan 0.000 0.543 137 I N 1.963 122.509 120.570 -0.040 0.000 2.710 137 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 137 I C 0.396 176.493 176.117 -0.034 0.000 1.181 137 I CA 0.661 61.939 61.300 -0.038 0.000 1.430 137 I CB 0.941 38.916 38.000 -0.040 0.000 1.367 137 I HN 0.532 nan 8.210 nan 0.000 0.577 138 D N 3.561 123.942 120.400 -0.031 0.000 3.010 138 D HA 0.141 4.781 4.640 -0.000 0.000 0.353 138 D C -0.888 175.396 176.300 -0.027 0.000 1.415 138 D CA -0.456 53.528 54.000 -0.028 0.000 0.864 138 D CB 0.993 41.776 40.800 -0.027 0.000 1.445 138 D HN 0.285 nan 8.370 nan 0.000 0.516 139 E N 0.788 120.974 120.200 -0.024 0.000 2.413 139 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 139 E C -1.686 174.896 176.600 -0.030 0.000 1.015 139 E CA -1.026 55.360 56.400 -0.024 0.000 0.916 139 E CB 0.441 30.130 29.700 -0.020 0.000 0.947 139 E HN 0.192 nan 8.360 nan 0.000 0.440 140 P HA -0.194 nan 4.420 nan 0.000 0.217 140 P C 0.712 177.986 177.300 -0.042 0.000 1.151 140 P CA 1.566 64.639 63.100 -0.044 0.000 0.849 140 P CB 0.215 31.887 31.700 -0.046 0.000 0.787 141 N N -0.965 117.716 118.700 -0.033 0.000 2.106 141 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 141 N C 1.573 177.065 175.510 -0.029 0.000 1.029 141 N CA 0.949 53.982 53.050 -0.029 0.000 0.848 141 N CB -0.604 37.870 38.487 -0.022 0.000 1.007 141 N HN -0.057 nan 8.380 nan 0.000 0.423 142 V N 1.853 121.751 119.914 -0.027 0.000 2.343 142 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 142 V C 2.268 178.343 176.094 -0.031 0.000 1.051 142 V CA 1.581 63.866 62.300 -0.026 0.000 1.036 142 V CB -0.473 31.336 31.823 -0.023 0.000 0.654 142 V HN 0.344 nan 8.190 nan 0.000 0.451 143 M N -0.168 119.411 119.600 -0.036 0.000 2.159 143 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 143 M C 2.383 178.656 176.300 -0.045 0.000 1.063 143 M CA 1.996 57.271 55.300 -0.042 0.000 1.110 143 M CB -0.561 32.011 32.600 -0.047 0.000 1.374 143 M HN 0.413 nan 8.290 nan 0.000 0.411 144 A N -0.186 122.606 122.820 -0.046 0.000 1.930 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 144 A C 2.024 179.585 177.584 -0.038 0.000 1.175 144 A CA 1.674 53.682 52.037 -0.048 0.000 0.627 144 A CB -0.772 18.198 19.000 -0.050 0.000 0.815 144 A HN 0.582 nan 8.150 nan 0.000 0.443 145 Q N -0.100 119.681 119.800 -0.031 0.000 2.124 145 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 145 Q C 1.803 177.788 176.000 -0.024 0.000 0.977 145 Q CA 1.755 57.543 55.803 -0.025 0.000 0.850 145 Q CB -0.098 28.627 28.738 -0.021 0.000 0.901 145 Q HN 0.683 nan 8.270 nan 0.000 0.429 146 K N -0.273 120.110 120.400 -0.029 0.000 2.155 146 K HA -0.008 4.311 4.320 -0.000 0.000 0.203 146 K C 2.048 178.628 176.600 -0.034 0.000 1.052 146 K CA 0.741 57.009 56.287 -0.031 0.000 0.948 146 K CB -0.017 32.460 32.500 -0.038 0.000 0.728 146 K HN 0.197 nan 8.250 nan 0.000 0.448 147 A N 1.311 124.109 122.820 -0.037 0.000 1.902 147 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 147 A C 2.380 179.955 177.584 -0.016 0.000 1.181 147 A CA 1.354 53.371 52.037 -0.034 0.000 0.623 147 A CB -0.671 18.304 19.000 -0.042 0.000 0.818 147 A HN 0.052 nan 8.150 nan 0.000 0.443 148 V N 0.058 119.962 119.914 -0.017 0.000 2.343 148 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 148 V C 2.409 178.506 176.094 0.005 0.000 1.051 148 V CA 2.323 64.619 62.300 -0.007 0.000 1.036 148 V CB -0.885 30.931 31.823 -0.012 0.000 0.654 148 V HN 0.641 nan 8.190 nan 0.000 0.451 149 E N -0.110 120.090 120.200 0.000 0.000 2.058 149 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 149 E C 2.346 178.966 176.600 0.034 0.000 0.997 149 E CA 1.183 57.588 56.400 0.008 0.000 0.801 149 E CB -0.135 29.563 29.700 -0.004 0.000 0.746 149 E HN 0.426 nan 8.360 nan 0.000 0.450 150 K N 0.458 120.877 120.400 0.032 0.000 2.057 150 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 150 K C 2.210 178.935 176.600 0.209 0.000 1.049 150 K CA 0.724 57.071 56.287 0.100 0.000 0.931 150 K CB -0.693 31.778 32.500 -0.047 0.000 0.714 150 K HN 0.076 nan 8.250 nan 0.000 0.440 151 V N 1.793 121.774 119.914 0.112 0.000 2.490 151 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 151 V C 2.404 178.533 176.094 0.059 0.000 1.061 151 V CA 1.669 64.026 62.300 0.095 0.000 1.064 151 V CB -0.443 31.408 31.823 0.048 0.000 0.670 151 V HN 0.265 nan 8.190 nan 0.000 0.461 152 K N 0.581 121.007 120.400 0.044 0.000 2.211 152 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 152 K C 1.680 178.283 176.600 0.005 0.000 1.050 152 K CA 1.481 57.778 56.287 0.017 0.000 0.945 152 K CB -0.392 32.115 32.500 0.011 0.000 0.732 152 K HN 0.458 nan 8.250 nan 0.000 0.451 153 L N -1.246 119.999 121.223 0.037 0.000 2.554 153 L HA 0.185 4.525 4.340 -0.000 0.000 0.226 153 L C 1.239 178.015 176.870 -0.156 0.000 1.137 153 L CA 0.555 55.385 54.840 -0.017 0.000 0.863 153 L CB -0.025 42.090 42.059 0.093 0.000 0.985 153 L HN 0.583 nan 8.230 nan 0.000 0.451 154 G N -0.925 107.809 108.800 -0.111 0.000 2.211 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.201 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.201 154 G C 0.103 174.876 174.900 -0.212 0.000 0.997 154 G CA -0.702 44.284 45.100 -0.190 0.000 0.652 154 G HN 0.096 nan 8.290 nan 0.000 0.500 155 F N 2.615 122.542 119.950 -0.039 0.000 2.543 155 F HA 0.380 4.907 4.527 -0.000 0.000 0.375 155 F C 1.516 177.312 175.800 -0.007 0.000 1.075 155 F CA 0.400 58.389 58.000 -0.019 0.000 1.225 155 F CB 1.006 39.995 39.000 -0.020 0.000 1.099 155 F HN 0.209 nan 8.300 nan 0.000 0.561 156 D N -0.677 119.817 120.400 0.158 0.000 2.379 156 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 156 D C 0.059 176.424 176.300 0.109 0.000 1.065 156 D CA 0.208 54.269 54.000 0.101 0.000 0.848 156 D CB -0.041 40.793 40.800 0.058 0.000 0.949 156 D HN 0.305 nan 8.370 nan 0.000 0.509 157 T N 0.844 115.488 114.554 0.149 0.000 2.879 157 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 157 T C -0.463 174.291 174.700 0.090 0.000 0.993 157 T CA -0.654 61.512 62.100 0.110 0.000 0.975 157 T CB 1.718 70.649 68.868 0.106 0.000 0.981 157 T HN 0.004 nan 8.240 nan 0.000 0.439 158 L N 2.731 123.980 121.223 0.043 0.000 2.346 158 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 158 L C -0.039 176.829 176.870 -0.002 0.000 1.007 158 L CA -1.018 53.820 54.840 -0.003 0.000 0.818 158 L CB 2.049 44.098 42.059 -0.018 0.000 1.284 158 L HN 0.401 nan 8.230 nan 0.000 0.424 159 K N 4.309 124.696 120.400 -0.022 0.000 2.270 159 K HA 0.765 5.085 4.320 -0.000 0.000 0.255 159 K C -1.296 175.289 176.600 -0.024 0.000 0.936 159 K CA -0.570 55.709 56.287 -0.012 0.000 0.809 159 K CB 2.101 34.596 32.500 -0.008 0.000 1.131 159 K HN 0.679 nan 8.250 nan 0.000 0.427 160 I N -0.183 120.377 120.570 -0.016 0.000 2.802 160 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 160 I C -1.295 174.809 176.117 -0.021 0.000 1.176 160 I CA -1.098 60.188 61.300 -0.024 0.000 1.025 160 I CB 2.127 40.112 38.000 -0.025 0.000 1.243 160 I HN 0.519 nan 8.210 nan 0.000 0.424 161 K N 4.303 124.683 120.400 -0.034 0.000 2.218 161 K HA 0.664 4.984 4.320 -0.000 0.000 0.276 161 K C -0.577 175.998 176.600 -0.041 0.000 1.022 161 K CA -0.495 55.763 56.287 -0.049 0.000 0.946 161 K CB 1.370 33.833 32.500 -0.063 0.000 1.000 161 K HN 0.666 nan 8.250 nan 0.000 0.468 162 V N -0.491 119.385 119.914 -0.063 0.000 3.105 162 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 162 V C 0.552 176.558 176.094 -0.148 0.000 1.282 162 V CA -0.183 62.104 62.300 -0.022 0.000 1.065 162 V CB 0.964 32.847 31.823 0.101 0.000 1.136 162 V HN 0.948 nan 8.190 nan 0.000 0.469 163 G N 0.072 108.846 108.800 -0.043 0.000 2.141 163 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 163 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 163 G C 0.623 175.502 174.900 -0.034 0.000 0.984 163 G CA 1.042 45.999 45.100 -0.239 0.000 0.660 163 G HN 2.082 nan 8.290 nan 0.000 0.525 164 T N -1.886 112.691 114.554 0.037 0.000 3.086 164 T HA 0.545 4.895 4.350 -0.000 0.000 0.250 164 T C 1.185 175.930 174.700 0.075 0.000 1.074 164 T CA 0.841 62.958 62.100 0.029 0.000 0.988 164 T CB 0.919 69.788 68.868 0.003 0.000 0.988 164 T HN 2.200 nan 8.240 nan 0.000 0.530 165 G N 0.550 109.438 108.800 0.147 0.000 2.873 165 G HA2 0.094 4.054 3.960 -0.000 0.000 0.507 165 G HA3 0.094 4.054 3.960 -0.000 0.000 0.507 165 G C 0.228 175.211 174.900 0.138 0.000 1.440 165 G CA -0.518 44.662 45.100 0.134 0.000 1.016 165 G HN 0.191 nan 8.290 nan 0.000 0.615 166 I N 1.073 121.723 120.570 0.134 0.000 2.113 166 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 166 I C 2.960 179.117 176.117 0.066 0.000 1.057 166 I CA 2.216 63.570 61.300 0.089 0.000 1.314 166 I CB -0.166 37.846 38.000 0.020 0.000 1.022 166 I HN 0.797 nan 8.210 nan 0.000 0.408 167 E N 2.348 122.578 120.200 0.049 0.000 2.085 167 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 167 E C 2.155 178.772 176.600 0.029 0.000 0.994 167 E CA 1.794 58.216 56.400 0.036 0.000 0.801 167 E CB -0.721 28.996 29.700 0.028 0.000 0.743 167 E HN 0.506 nan 8.360 nan 0.000 0.453 168 A N 1.921 124.761 122.820 0.033 0.000 1.898 168 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 168 A C 1.901 179.495 177.584 0.016 0.000 1.181 168 A CA 1.753 53.802 52.037 0.020 0.000 0.620 168 A CB -0.464 18.550 19.000 0.023 0.000 0.819 168 A HN 0.178 nan 8.150 nan 0.000 0.442 169 D N 0.223 120.652 120.400 0.048 0.000 2.092 169 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 169 D C 1.889 178.192 176.300 0.004 0.000 0.994 169 D CA 1.341 55.374 54.000 0.055 0.000 0.828 169 D CB -0.411 40.474 40.800 0.141 0.000 0.963 169 D HN 0.511 nan 8.370 nan 0.000 0.450 170 I N 1.233 121.809 120.570 0.010 0.000 2.226 170 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 170 I C 2.515 178.548 176.117 -0.139 0.000 1.100 170 I CA 0.996 62.270 61.300 -0.042 0.000 1.374 170 I CB -0.242 37.790 38.000 0.054 0.000 1.057 170 I HN -0.077 nan 8.210 nan 0.000 0.413 171 A N 0.958 123.736 122.820 -0.070 0.000 1.883 171 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 171 A C 2.383 179.899 177.584 -0.114 0.000 1.186 171 A CA 1.758 53.748 52.037 -0.077 0.000 0.624 171 A CB -0.588 18.391 19.000 -0.035 0.000 0.822 171 A HN 0.324 nan 8.150 nan 0.000 0.444 172 R N -0.882 119.559 120.500 -0.098 0.000 2.062 172 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 172 R C 2.074 178.281 176.300 -0.154 0.000 1.136 172 R CA 1.451 57.491 56.100 -0.099 0.000 0.948 172 R CB -0.624 29.638 30.300 -0.063 0.000 0.845 172 R HN 0.366 nan 8.270 nan 0.000 0.430 173 V N 1.643 121.434 119.914 -0.204 0.000 2.332 173 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 173 V C 2.379 178.190 176.094 -0.471 0.000 1.055 173 V CA 1.877 64.005 62.300 -0.287 0.000 1.038 173 V CB -0.495 31.154 31.823 -0.289 0.000 0.651 173 V HN 0.334 nan 8.190 nan 0.000 0.450 174 K N 0.225 120.234 120.400 -0.652 0.000 2.032 174 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 174 K C 2.235 178.689 176.600 -0.243 0.000 1.048 174 K CA 1.681 57.613 56.287 -0.592 0.000 0.927 174 K CB -0.393 31.878 32.500 -0.381 0.000 0.712 174 K HN 0.414 nan 8.250 nan 0.000 0.441 175 A N 1.398 124.111 122.820 -0.179 0.000 1.865 175 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 175 A C 2.134 179.652 177.584 -0.110 0.000 1.191 175 A CA 1.794 53.765 52.037 -0.109 0.000 0.623 175 A CB -0.693 18.256 19.000 -0.085 0.000 0.826 175 A HN 0.369 nan 8.150 nan 0.000 0.444 176 I N -1.121 119.373 120.570 -0.126 0.000 2.142 176 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 176 I C 2.692 178.728 176.117 -0.134 0.000 1.078 176 I CA 1.867 63.101 61.300 -0.111 0.000 1.343 176 I CB -0.330 37.610 38.000 -0.101 0.000 1.046 176 I HN 0.303 nan 8.210 nan 0.000 0.405 177 R N 1.379 121.774 120.500 -0.175 0.000 2.105 177 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 177 R C 2.050 178.181 176.300 -0.282 0.000 1.135 177 R CA 1.808 57.758 56.100 -0.250 0.000 0.967 177 R CB -0.535 29.633 30.300 -0.220 0.000 0.861 177 R HN 0.418 nan 8.270 nan 0.000 0.442 178 E N -1.095 119.005 120.200 -0.168 0.000 2.152 178 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 178 E C 1.489 178.037 176.600 -0.087 0.000 0.983 178 E CA 0.970 57.306 56.400 -0.106 0.000 0.818 178 E CB -0.054 29.622 29.700 -0.041 0.000 0.758 178 E HN 0.477 nan 8.360 nan 0.000 0.467 179 A N 0.269 123.037 122.820 -0.086 0.000 2.021 179 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 179 A C 2.070 179.619 177.584 -0.059 0.000 1.163 179 A CA 1.085 53.087 52.037 -0.060 0.000 0.676 179 A CB 0.076 19.045 19.000 -0.052 0.000 0.818 179 A HN 0.269 nan 8.150 nan 0.000 0.453 180 V N -4.422 115.442 119.914 -0.084 0.000 3.643 180 V HA 0.573 4.693 4.120 -0.000 0.000 0.280 180 V C 1.029 177.075 176.094 -0.080 0.000 1.351 180 V CA 0.381 62.641 62.300 -0.066 0.000 1.073 180 V CB -0.970 30.820 31.823 -0.054 0.000 0.863 180 V HN 1.591 nan 8.190 nan 0.000 0.436 181 G N 0.691 109.399 108.800 -0.153 0.000 2.698 181 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.225 181 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.225 181 G C -0.411 174.320 174.900 -0.281 0.000 1.345 181 G CA 0.074 45.075 45.100 -0.165 0.000 0.871 181 G HN 0.298 nan 8.290 nan 0.000 0.540 182 F N 0.486 120.460 119.950 0.039 0.000 2.727 182 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 182 F C 2.101 177.922 175.800 0.036 0.000 1.097 182 F CA 0.600 58.625 58.000 0.042 0.000 1.330 182 F CB 0.490 39.513 39.000 0.038 0.000 1.084 182 F HN 0.364 nan 8.300 nan 0.000 0.578 183 D N 0.340 120.831 120.400 0.151 0.000 2.277 183 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 183 D C 0.925 177.273 176.300 0.079 0.000 0.962 183 D CA 0.801 54.864 54.000 0.106 0.000 0.865 183 D CB 0.434 41.279 40.800 0.075 0.000 0.939 183 D HN 0.064 nan 8.370 nan 0.000 0.510 184 I N 2.015 122.620 120.570 0.058 0.000 2.416 184 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 184 I C 0.795 176.947 176.117 0.059 0.000 1.051 184 I CA -0.391 60.937 61.300 0.047 0.000 1.375 184 I CB 0.538 38.550 38.000 0.019 0.000 1.407 184 I HN -0.365 nan 8.210 nan 0.000 0.516 185 K N 6.653 127.093 120.400 0.066 0.000 2.298 185 K HA 0.503 4.823 4.320 -0.000 0.000 0.280 185 K C -0.764 175.871 176.600 0.059 0.000 1.032 185 K CA -0.357 55.973 56.287 0.071 0.000 0.958 185 K CB 1.020 33.562 32.500 0.069 0.000 0.978 185 K HN 0.436 nan 8.250 nan 0.000 0.472 186 L N 4.649 125.910 121.223 0.063 0.000 2.349 186 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 186 L C -0.227 176.678 176.870 0.058 0.000 0.996 186 L CA -0.874 53.996 54.840 0.050 0.000 0.825 186 L CB 1.454 43.541 42.059 0.046 0.000 1.243 186 L HN 0.602 nan 8.230 nan 0.000 0.412 187 R N 3.973 124.501 120.500 0.047 0.000 2.514 187 R HA 0.838 5.178 4.340 -0.000 0.000 0.301 187 R C -1.394 174.931 176.300 0.041 0.000 0.962 187 R CA -0.846 55.284 56.100 0.049 0.000 0.882 187 R CB 1.657 31.983 30.300 0.044 0.000 1.143 187 R HN 0.454 nan 8.270 nan 0.000 0.452 188 L N 1.395 122.649 121.223 0.053 0.000 2.334 188 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 188 L C -0.543 176.344 176.870 0.027 0.000 1.013 188 L CA -1.074 53.794 54.840 0.046 0.000 0.816 188 L CB 1.878 43.988 42.059 0.086 0.000 1.278 188 L HN 0.648 nan 8.230 nan 0.000 0.431 189 D N 1.019 121.414 120.400 -0.008 0.000 2.471 189 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 189 D C 0.246 176.479 176.300 -0.111 0.000 1.116 189 D CA -0.375 53.603 54.000 -0.038 0.000 0.853 189 D CB 2.299 43.080 40.800 -0.032 0.000 1.123 189 D HN 0.613 nan 8.370 nan 0.000 0.540 190 A N 3.832 126.543 122.820 -0.183 0.000 2.208 190 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 190 A C 1.013 178.351 177.584 -0.410 0.000 1.161 190 A CA 0.014 51.774 52.037 -0.462 0.000 0.782 190 A CB -0.523 18.036 19.000 -0.735 0.000 0.816 190 A HN 0.749 nan 8.150 nan 0.000 0.477 191 N N 0.052 118.625 118.700 -0.211 0.000 2.699 191 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 191 N C -0.099 175.319 175.510 -0.153 0.000 0.993 191 N CA 1.119 54.084 53.050 -0.142 0.000 0.759 191 N CB -1.470 36.940 38.487 -0.128 0.000 0.906 191 N HN 0.675 nan 8.380 nan 0.000 0.541 192 Q N -3.835 115.881 119.800 -0.140 0.000 2.461 192 Q HA -0.345 3.995 4.340 -0.000 0.000 0.264 192 Q C 1.107 177.019 176.000 -0.147 0.000 1.085 192 Q CA 0.879 56.625 55.803 -0.095 0.000 1.006 192 Q CB -1.686 27.036 28.738 -0.026 0.000 1.437 192 Q HN 0.674 nan 8.270 nan 0.000 0.514 193 A N -0.609 122.006 122.820 -0.342 0.000 2.014 193 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 193 A C 0.454 177.918 177.584 -0.199 0.000 1.163 193 A CA 0.672 52.478 52.037 -0.385 0.000 0.652 193 A CB 0.128 18.727 19.000 -0.669 0.000 0.808 193 A HN 0.458 nan 8.150 nan 0.000 0.449 194 W N -0.017 121.300 121.300 0.029 0.000 2.647 194 W HA 0.489 5.149 4.660 -0.000 0.000 0.353 194 W C 0.345 176.881 176.519 0.029 0.000 1.080 194 W CA -0.464 56.898 57.345 0.030 0.000 1.208 194 W CB 0.089 29.571 29.460 0.037 0.000 1.396 194 W HN 0.138 nan 8.180 nan 0.000 0.573 195 T N -1.635 113.084 114.554 0.275 0.000 2.849 195 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 195 T C -1.769 173.027 174.700 0.161 0.000 1.004 195 T CA -1.225 60.964 62.100 0.148 0.000 1.021 195 T CB 1.538 70.456 68.868 0.083 0.000 1.013 195 T HN -0.003 nan 8.240 nan 0.000 0.527 196 P HA -0.080 nan 4.420 nan 0.000 0.214 196 P C 1.410 178.815 177.300 0.175 0.000 1.163 196 P CA 1.375 64.562 63.100 0.145 0.000 0.889 196 P CB 0.067 31.782 31.700 0.025 0.000 0.790 197 K N -1.017 119.420 120.400 0.062 0.000 2.155 197 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 197 K C 1.615 178.236 176.600 0.035 0.000 1.052 197 K CA 1.174 57.518 56.287 0.095 0.000 0.948 197 K CB -0.468 32.037 32.500 0.008 0.000 0.728 197 K HN 0.107 nan 8.250 nan 0.000 0.448 198 D N 0.898 121.299 120.400 0.002 0.000 2.144 198 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 198 D C 1.808 177.941 176.300 -0.278 0.000 0.978 198 D CA 1.029 54.965 54.000 -0.106 0.000 0.833 198 D CB -0.086 40.686 40.800 -0.046 0.000 0.961 198 D HN 0.162 nan 8.370 nan 0.000 0.470 199 A N 0.483 123.245 122.820 -0.097 0.000 1.902 199 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 199 A C 2.503 179.986 177.584 -0.170 0.000 1.181 199 A CA 1.270 53.237 52.037 -0.116 0.000 0.623 199 A CB -0.778 18.410 19.000 0.314 0.000 0.818 199 A HN 0.144 nan 8.150 nan 0.000 0.443 200 V N 0.303 120.200 119.914 -0.030 0.000 2.343 200 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 200 V C 2.586 178.617 176.094 -0.105 0.000 1.051 200 V CA 2.509 64.789 62.300 -0.035 0.000 1.036 200 V CB -0.662 31.180 31.823 0.032 0.000 0.654 200 V HN 0.649 nan 8.190 nan 0.000 0.451 201 K N 1.142 121.461 120.400 -0.135 0.000 2.002 201 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 201 K C 2.093 178.559 176.600 -0.223 0.000 1.048 201 K CA 1.973 58.170 56.287 -0.150 0.000 0.930 201 K CB -0.865 31.551 32.500 -0.141 0.000 0.714 201 K HN 0.364 nan 8.250 nan 0.000 0.438 202 A N 0.624 123.189 122.820 -0.425 0.000 1.877 202 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 202 A C 2.339 179.733 177.584 -0.318 0.000 1.186 202 A CA 1.820 53.543 52.037 -0.524 0.000 0.620 202 A CB -0.729 17.512 19.000 -1.264 0.000 0.822 202 A HN 0.367 nan 8.150 nan 0.000 0.443 203 I N -0.454 119.942 120.570 -0.290 0.000 2.226 203 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 203 I C 2.732 178.834 176.117 -0.026 0.000 1.100 203 I CA 1.578 62.838 61.300 -0.067 0.000 1.374 203 I CB -0.452 37.550 38.000 0.003 0.000 1.057 203 I HN 0.447 nan 8.210 nan 0.000 0.413 204 Q N 0.441 120.209 119.800 -0.054 0.000 2.226 204 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 204 Q C 2.376 178.362 176.000 -0.023 0.000 0.975 204 Q CA 1.469 57.251 55.803 -0.034 0.000 0.866 204 Q CB -0.192 28.518 28.738 -0.045 0.000 0.915 204 Q HN 0.587 nan 8.270 nan 0.000 0.440 205 A N 0.653 123.456 122.820 -0.027 0.000 1.930 205 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 205 A C 1.979 179.613 177.584 0.082 0.000 1.176 205 A CA 0.717 52.758 52.037 0.007 0.000 0.632 205 A CB -0.354 18.643 19.000 -0.004 0.000 0.819 205 A HN 0.257 nan 8.150 nan 0.000 0.445 206 L N -0.684 120.602 121.223 0.105 0.000 2.217 206 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 206 L C 2.898 179.894 176.870 0.210 0.000 1.107 206 L CA 0.676 55.647 54.840 0.217 0.000 0.783 206 L CB -0.380 41.783 42.059 0.174 0.000 0.919 206 L HN 0.410 nan 8.230 nan 0.000 0.442 207 A N -0.251 122.629 122.820 0.100 0.000 2.076 207 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 207 A C 1.778 179.378 177.584 0.026 0.000 1.160 207 A CA 1.681 53.759 52.037 0.067 0.000 0.653 207 A CB -0.424 18.591 19.000 0.026 0.000 0.801 207 A HN 0.364 nan 8.150 nan 0.000 0.455 208 D N -1.488 118.875 120.400 -0.062 0.000 2.310 208 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 208 D C 0.315 176.453 176.300 -0.270 0.000 0.965 208 D CA 0.993 54.855 54.000 -0.229 0.000 0.879 208 D CB -0.161 40.397 40.800 -0.403 0.000 0.921 208 D HN 0.677 nan 8.370 nan 0.000 0.510 209 Y N 0.447 120.830 120.300 0.137 0.000 2.532 209 Y HA 0.147 4.697 4.550 -0.000 0.000 0.283 209 Y C 0.327 176.381 175.900 0.257 0.000 1.181 209 Y CA -0.362 57.865 58.100 0.212 0.000 1.256 209 Y CB -0.239 38.283 38.460 0.104 0.000 1.112 209 Y HN -0.117 nan 8.280 nan 0.000 0.521 210 Q N 1.527 121.496 119.800 0.281 0.000 2.401 210 Q HA -0.164 4.176 4.340 -0.000 0.000 0.355 210 Q C -1.559 174.558 176.000 0.195 0.000 1.355 210 Q CA -0.082 55.858 55.803 0.229 0.000 0.971 210 Q CB -0.689 28.252 28.738 0.340 0.000 1.102 210 Q HN 0.254 nan 8.270 nan 0.000 0.309 211 I N 3.345 124.002 120.570 0.144 0.000 2.377 211 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 211 I C 1.481 177.654 176.117 0.094 0.000 0.987 211 I CA 0.080 61.453 61.300 0.122 0.000 1.185 211 I CB 1.350 39.423 38.000 0.122 0.000 1.341 211 I HN 0.740 nan 8.210 nan 0.000 0.455 212 E N 6.241 126.492 120.200 0.085 0.000 2.047 212 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 212 E C -0.399 176.239 176.600 0.062 0.000 0.987 212 E CA 1.238 57.679 56.400 0.069 0.000 0.799 212 E CB 0.433 30.172 29.700 0.064 0.000 0.752 212 E HN 0.569 nan 8.360 nan 0.000 0.449 213 L N -3.368 117.895 121.223 0.067 0.000 2.869 213 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 213 L C -1.398 175.518 176.870 0.076 0.000 1.011 213 L CA -1.118 53.761 54.840 0.065 0.000 0.913 213 L CB 1.823 43.914 42.059 0.053 0.000 1.490 213 L HN -0.301 nan 8.230 nan 0.000 0.410 214 V N 0.574 120.539 119.914 0.085 0.000 2.487 214 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 214 V C -0.343 175.800 176.094 0.080 0.000 1.028 214 V CA -0.320 62.042 62.300 0.103 0.000 0.860 214 V CB 1.516 33.437 31.823 0.163 0.000 0.991 214 V HN 0.864 nan 8.190 nan 0.000 0.427 215 E N 2.676 122.908 120.200 0.054 0.000 2.249 215 E HA 0.343 4.693 4.350 -0.000 0.000 0.280 215 E C -0.221 176.391 176.600 0.021 0.000 1.016 215 E CA -0.644 55.777 56.400 0.035 0.000 0.830 215 E CB 0.818 30.530 29.700 0.019 0.000 1.081 215 E HN 0.634 nan 8.360 nan 0.000 0.395 216 Q N 3.392 123.214 119.800 0.036 0.000 2.410 216 Q HA -0.171 4.169 4.340 -0.000 0.000 0.369 216 Q C -1.995 174.008 176.000 0.006 0.000 1.342 216 Q CA 0.467 56.289 55.803 0.031 0.000 1.133 216 Q CB -0.125 28.628 28.738 0.024 0.000 1.288 216 Q HN 0.424 nan 8.270 nan 0.000 0.320 217 P HA -0.063 nan 4.420 nan 0.000 0.225 217 P C 0.366 177.739 177.300 0.122 0.000 1.156 217 P CA 1.373 64.549 63.100 0.127 0.000 0.787 217 P CB 0.178 32.079 31.700 0.335 0.000 0.802 218 V N -4.613 115.362 119.914 0.101 0.000 3.155 218 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 218 V C -0.059 176.064 176.094 0.048 0.000 1.162 218 V CA -1.639 60.717 62.300 0.093 0.000 1.048 218 V CB 1.510 33.405 31.823 0.120 0.000 1.092 218 V HN -0.354 nan 8.190 nan 0.000 0.447 219 K N 1.444 121.869 120.400 0.041 0.000 2.527 219 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 219 K C 1.623 178.240 176.600 0.028 0.000 0.981 219 K CA 0.757 57.060 56.287 0.026 0.000 1.009 219 K CB 0.560 33.072 32.500 0.019 0.000 0.895 219 K HN 0.915 nan 8.250 nan 0.000 0.493 220 R N 1.983 122.498 120.500 0.025 0.000 2.105 220 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 220 R C 1.703 178.001 176.300 -0.005 0.000 1.135 220 R CA 1.658 57.771 56.100 0.022 0.000 0.967 220 R CB -0.178 30.136 30.300 0.023 0.000 0.861 220 R HN 0.403 nan 8.270 nan 0.000 0.442 221 R N 1.038 121.526 120.500 -0.021 0.000 2.299 221 R HA -0.024 4.316 4.340 -0.000 0.000 0.197 221 R C -0.011 176.283 176.300 -0.010 0.000 0.971 221 R CA 0.585 56.666 56.100 -0.031 0.000 1.030 221 R CB 0.044 30.316 30.300 -0.047 0.000 0.932 221 R HN 0.157 nan 8.270 nan 0.000 0.477 222 D N 0.498 120.903 120.400 0.007 0.000 2.619 222 D HA -0.000 4.640 4.640 -0.000 0.000 0.224 222 D C 0.767 177.086 176.300 0.032 0.000 1.133 222 D CA -0.070 53.941 54.000 0.018 0.000 1.017 222 D CB 0.292 41.108 40.800 0.027 0.000 1.077 222 D HN 0.064 nan 8.370 nan 0.000 0.503 223 L N 1.336 122.574 121.223 0.025 0.000 2.141 223 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 223 L C 2.048 178.947 176.870 0.047 0.000 1.094 223 L CA 1.128 55.988 54.840 0.034 0.000 0.763 223 L CB -0.739 41.334 42.059 0.023 0.000 0.908 223 L HN 0.354 nan 8.230 nan 0.000 0.437 224 E N 0.118 120.342 120.200 0.041 0.000 2.072 224 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 224 E C 2.221 178.872 176.600 0.085 0.000 0.985 224 E CA 1.252 57.684 56.400 0.053 0.000 0.801 224 E CB -0.326 29.392 29.700 0.030 0.000 0.750 224 E HN 0.465 nan 8.360 nan 0.000 0.452 225 G N 1.310 110.151 108.800 0.069 0.000 2.408 225 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 225 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 225 G C 1.616 176.613 174.900 0.160 0.000 1.150 225 G CA 0.634 45.793 45.100 0.098 0.000 0.776 225 G HN 0.217 nan 8.290 nan 0.000 0.542 226 L N 0.821 122.115 121.223 0.117 0.000 2.046 226 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 226 L C 2.622 179.559 176.870 0.113 0.000 1.077 226 L CA 2.330 57.238 54.840 0.114 0.000 0.747 226 L CB -0.542 41.567 42.059 0.082 0.000 0.896 226 L HN 0.256 nan 8.230 nan 0.000 0.432 227 K N -1.915 118.548 120.400 0.105 0.000 2.097 227 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 227 K C 2.270 178.930 176.600 0.100 0.000 1.049 227 K CA 1.648 57.987 56.287 0.086 0.000 0.933 227 K CB -0.434 32.111 32.500 0.075 0.000 0.717 227 K HN 0.419 nan 8.250 nan 0.000 0.442 228 Y N 1.097 121.413 120.300 0.028 0.000 2.097 228 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 228 Y C 1.860 177.777 175.900 0.029 0.000 1.152 228 Y CA 1.747 59.862 58.100 0.025 0.000 1.136 228 Y CB -0.437 38.038 38.460 0.024 0.000 0.975 228 Y HN -0.162 nan 8.280 nan 0.000 0.498 229 V N -0.199 119.782 119.914 0.111 0.000 2.255 229 V HA -0.383 3.737 4.120 -0.000 0.000 0.247 229 V C 2.313 178.378 176.094 -0.048 0.000 1.051 229 V CA 2.544 64.860 62.300 0.026 0.000 1.018 229 V CB -1.309 30.599 31.823 0.142 0.000 0.641 229 V HN 0.516 nan 8.190 nan 0.000 0.445 230 T N 0.618 115.170 114.554 -0.003 0.000 2.699 230 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 230 T C 1.988 176.656 174.700 -0.053 0.000 1.036 230 T CA 2.087 64.182 62.100 -0.009 0.000 1.147 230 T CB -0.395 68.482 68.868 0.015 0.000 0.862 230 T HN 0.742 nan 8.240 nan 0.000 0.446 231 S N 0.551 116.195 115.700 -0.092 0.000 2.522 231 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 231 S C 1.787 176.280 174.600 -0.178 0.000 0.986 231 S CA 0.296 58.427 58.200 -0.114 0.000 0.929 231 S CB -0.103 63.037 63.200 -0.099 0.000 0.769 231 S HN 0.299 nan 8.310 nan 0.000 0.529 232 Q N 0.860 120.502 119.800 -0.263 0.000 2.378 232 Q HA 0.322 4.662 4.340 -0.000 0.000 0.216 232 Q C 0.693 176.603 176.000 -0.149 0.000 0.892 232 Q CA 0.323 55.962 55.803 -0.273 0.000 0.931 232 Q CB 1.002 29.442 28.738 -0.497 0.000 1.086 232 Q HN 0.689 nan 8.270 nan 0.000 0.528 233 V N -2.394 117.458 119.914 -0.103 0.000 2.864 233 V HA 0.434 4.554 4.120 -0.000 0.000 0.314 233 V C 0.564 176.638 176.094 -0.033 0.000 1.073 233 V CA -0.781 61.486 62.300 -0.055 0.000 0.956 233 V CB 1.720 33.526 31.823 -0.030 0.000 1.023 233 V HN -0.030 nan 8.190 nan 0.000 0.435 234 N N 0.704 119.391 118.700 -0.022 0.000 2.354 234 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 234 N C 0.363 175.875 175.510 0.004 0.000 1.021 234 N CA 0.767 53.811 53.050 -0.011 0.000 0.887 234 N CB 0.012 38.492 38.487 -0.012 0.000 0.974 234 N HN 0.807 nan 8.380 nan 0.000 0.437 235 T N 1.332 115.894 114.554 0.014 0.000 2.928 235 T HA -0.006 4.344 4.350 -0.000 0.000 0.305 235 T C 0.306 175.026 174.700 0.034 0.000 1.035 235 T CA 0.281 62.401 62.100 0.033 0.000 1.145 235 T CB 0.905 69.803 68.868 0.050 0.000 0.963 235 T HN 0.009 nan 8.240 nan 0.000 0.545 236 T N 5.053 119.630 114.554 0.038 0.000 2.902 236 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 236 T C 0.362 175.090 174.700 0.047 0.000 1.012 236 T CA -0.249 61.873 62.100 0.037 0.000 1.151 236 T CB -0.044 68.846 68.868 0.036 0.000 0.946 236 T HN 0.263 nan 8.240 nan 0.000 0.542 237 I N 4.001 124.598 120.570 0.044 0.000 2.377 237 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 237 I C 0.078 176.224 176.117 0.049 0.000 0.987 237 I CA -0.751 60.583 61.300 0.056 0.000 1.185 237 I CB 1.396 39.431 38.000 0.058 0.000 1.341 237 I HN 0.641 nan 8.210 nan 0.000 0.455 238 M N 5.177 124.809 119.600 0.052 0.000 2.383 238 M HA 0.712 5.192 4.480 -0.000 0.000 0.325 238 M C -0.805 175.524 176.300 0.049 0.000 1.092 238 M CA -0.569 54.757 55.300 0.045 0.000 0.961 238 M CB 2.045 34.669 32.600 0.039 0.000 1.672 238 M HN 0.682 nan 8.290 nan 0.000 0.438 239 A N 3.049 125.898 122.820 0.048 0.000 2.309 239 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 239 A C -0.459 177.159 177.584 0.057 0.000 1.165 239 A CA -0.402 51.669 52.037 0.057 0.000 0.821 239 A CB 0.666 19.702 19.000 0.059 0.000 1.102 239 A HN 0.967 nan 8.150 nan 0.000 0.500 240 D N 0.679 121.119 120.400 0.068 0.000 3.040 240 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 240 D C 1.203 177.576 176.300 0.122 0.000 1.515 240 D CA 0.365 54.405 54.000 0.066 0.000 1.379 240 D CB -0.201 40.627 40.800 0.046 0.000 0.992 240 D HN 0.407 nan 8.370 nan 0.000 0.234 241 E N 0.265 120.555 120.200 0.149 0.000 2.267 241 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 241 E C 1.923 178.701 176.600 0.298 0.000 0.998 241 E CA 0.820 57.392 56.400 0.287 0.000 0.830 241 E CB -0.151 29.685 29.700 0.227 0.000 0.751 241 E HN 0.062 nan 8.360 nan 0.000 0.491 242 S N -0.758 115.042 115.700 0.166 0.000 2.515 242 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 242 S C 0.540 175.225 174.600 0.141 0.000 0.987 242 S CA 0.249 58.514 58.200 0.109 0.000 0.936 242 S CB -0.039 63.204 63.200 0.071 0.000 0.766 242 S HN 0.358 nan 8.310 nan 0.000 0.528 243 C N 1.185 120.617 119.300 0.219 0.000 2.321 243 C HA 0.618 5.078 4.460 -0.000 0.000 0.323 243 C C 0.577 175.781 174.990 0.357 0.000 1.191 243 C CA -0.891 58.258 59.018 0.218 0.000 1.455 243 C CB -1.303 26.509 27.740 0.121 0.000 2.083 243 C HN 0.382 nan 8.230 nan 0.000 0.442 244 F N 2.428 122.407 119.950 0.048 0.000 2.399 244 F HA 0.249 4.776 4.527 0.000 0.000 0.282 244 F C 1.274 177.111 175.800 0.062 0.000 1.027 244 F CA 0.811 58.854 58.000 0.070 0.000 1.333 244 F CB -0.168 38.903 39.000 0.119 0.000 1.132 244 F HN 0.650 nan 8.300 nan 0.000 0.590 245 D N -1.485 119.078 120.400 0.271 0.000 2.689 245 D HA 0.484 5.124 4.640 -0.000 0.000 0.255 245 D C 1.000 177.355 176.300 0.091 0.000 1.113 245 D CA -0.163 53.930 54.000 0.154 0.000 1.115 245 D CB 0.246 41.145 40.800 0.165 0.000 1.334 245 D HN 0.016 nan 8.370 nan 0.000 0.621 246 A N -0.795 122.057 122.820 0.054 0.000 1.972 246 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 246 A C 1.968 179.571 177.584 0.031 0.000 1.169 246 A CA 1.589 53.641 52.037 0.026 0.000 0.635 246 A CB -0.948 18.051 19.000 -0.002 0.000 0.810 246 A HN 0.593 nan 8.150 nan 0.000 0.446 247 Q N -0.500 119.325 119.800 0.042 0.000 2.119 247 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 247 Q C 1.300 177.320 176.000 0.033 0.000 0.972 247 Q CA 1.362 57.185 55.803 0.034 0.000 0.847 247 Q CB -0.173 28.586 28.738 0.035 0.000 0.903 247 Q HN 0.601 nan 8.270 nan 0.000 0.433 248 D N 0.494 120.924 120.400 0.050 0.000 2.117 248 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 248 D C 1.795 178.122 176.300 0.044 0.000 0.982 248 D CA 1.236 55.265 54.000 0.048 0.000 0.828 248 D CB -0.172 40.678 40.800 0.083 0.000 0.967 248 D HN 0.225 nan 8.370 nan 0.000 0.464 249 A N 1.010 123.858 122.820 0.046 0.000 1.883 249 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 249 A C 2.165 179.762 177.584 0.022 0.000 1.186 249 A CA 1.101 53.158 52.037 0.033 0.000 0.624 249 A CB -0.787 18.228 19.000 0.025 0.000 0.822 249 A HN 0.239 nan 8.150 nan 0.000 0.444 250 L N -0.300 120.934 121.223 0.018 0.000 2.042 250 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 250 L C 2.199 179.077 176.870 0.013 0.000 1.076 250 L CA 2.709 57.556 54.840 0.012 0.000 0.749 250 L CB -0.651 41.414 42.059 0.010 0.000 0.893 250 L HN 0.441 nan 8.230 nan 0.000 0.432 251 E N -0.546 119.663 120.200 0.016 0.000 2.072 251 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 251 E C 2.168 178.778 176.600 0.017 0.000 0.985 251 E CA 1.486 57.894 56.400 0.014 0.000 0.801 251 E CB -0.337 29.370 29.700 0.012 0.000 0.750 251 E HN 0.551 nan 8.360 nan 0.000 0.452 252 L N -0.188 121.048 121.223 0.022 0.000 2.046 252 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 252 L C 2.504 179.387 176.870 0.021 0.000 1.077 252 L CA 1.353 56.208 54.840 0.025 0.000 0.747 252 L CB -0.713 41.365 42.059 0.032 0.000 0.896 252 L HN 0.191 nan 8.230 nan 0.000 0.432 253 V N -2.405 117.520 119.914 0.017 0.000 2.548 253 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 253 V C 2.454 178.555 176.094 0.012 0.000 1.055 253 V CA 1.672 63.980 62.300 0.013 0.000 1.065 253 V CB -0.722 31.107 31.823 0.009 0.000 0.681 253 V HN 0.431 nan 8.190 nan 0.000 0.462 254 K N 0.989 121.396 120.400 0.012 0.000 2.057 254 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 254 K C 2.094 178.701 176.600 0.012 0.000 1.049 254 K CA 1.895 58.188 56.287 0.010 0.000 0.931 254 K CB -0.130 32.376 32.500 0.010 0.000 0.714 254 K HN 0.542 nan 8.250 nan 0.000 0.440 255 K N -0.779 119.630 120.400 0.015 0.000 2.393 255 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 255 K C 0.552 177.164 176.600 0.020 0.000 1.026 255 K CA 0.496 56.794 56.287 0.018 0.000 1.064 255 K CB 0.561 33.073 32.500 0.021 0.000 0.833 255 K HN 0.419 nan 8.250 nan 0.000 0.521 256 G N 2.130 110.941 108.800 0.018 0.000 2.273 256 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 256 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 256 G C 0.650 175.563 174.900 0.022 0.000 1.047 256 G CA 0.740 45.850 45.100 0.017 0.000 0.869 256 G HN 0.278 nan 8.290 nan 0.000 0.502 257 T N -1.493 113.077 114.554 0.027 0.000 2.821 257 T HA 0.203 4.553 4.350 -0.000 0.000 0.267 257 T C 1.485 176.207 174.700 0.037 0.000 1.046 257 T CA 1.782 63.904 62.100 0.036 0.000 1.139 257 T CB -0.070 68.821 68.868 0.038 0.000 0.871 257 T HN 1.582 nan 8.240 nan 0.000 0.454 258 V N -1.795 118.138 119.914 0.032 0.000 3.167 258 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 258 V C -0.321 175.788 176.094 0.025 0.000 1.207 258 V CA -0.954 61.365 62.300 0.033 0.000 1.059 258 V CB 1.970 33.816 31.823 0.039 0.000 1.079 258 V HN -0.171 nan 8.190 nan 0.000 0.446 259 D N -0.058 120.357 120.400 0.025 0.000 2.240 259 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 259 D C 0.352 176.663 176.300 0.020 0.000 0.963 259 D CA 1.325 55.337 54.000 0.020 0.000 0.863 259 D CB 1.195 42.008 40.800 0.021 0.000 0.973 259 D HN 0.407 nan 8.370 nan 0.000 0.501 260 V N 0.890 120.819 119.914 0.024 0.000 3.049 260 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 260 V C -0.618 175.492 176.094 0.025 0.000 1.148 260 V CA -0.823 61.491 62.300 0.022 0.000 0.990 260 V CB 3.239 35.075 31.823 0.023 0.000 1.039 260 V HN -0.126 nan 8.190 nan 0.000 0.430 261 I N 2.462 123.044 120.570 0.021 0.000 2.465 261 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 261 I C -0.694 175.435 176.117 0.019 0.000 1.014 261 I CA -0.582 60.733 61.300 0.025 0.000 1.093 261 I CB 2.088 40.102 38.000 0.024 0.000 1.267 261 I HN 0.605 nan 8.210 nan 0.000 0.431 262 N N 7.051 125.764 118.700 0.022 0.000 2.422 262 N HA 0.453 5.193 4.740 -0.000 0.000 0.266 262 N C -0.921 174.590 175.510 0.002 0.000 1.007 262 N CA -0.183 52.874 53.050 0.011 0.000 0.941 262 N CB 0.814 39.309 38.487 0.013 0.000 1.115 262 N HN 0.413 nan 8.380 nan 0.000 0.492 263 I N 2.628 123.193 120.570 -0.009 0.000 2.440 263 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 263 I C 0.242 176.334 176.117 -0.041 0.000 0.995 263 I CA -0.484 60.803 61.300 -0.023 0.000 1.306 263 I CB 1.061 39.047 38.000 -0.023 0.000 1.407 263 I HN 0.259 nan 8.210 nan 0.000 0.501 264 K N 5.928 126.289 120.400 -0.066 0.000 2.565 264 K HA 0.368 4.688 4.320 -0.000 0.000 0.249 264 K C 0.392 176.937 176.600 -0.090 0.000 0.958 264 K CA -0.628 55.608 56.287 -0.085 0.000 0.806 264 K CB 2.363 34.790 32.500 -0.121 0.000 1.194 264 K HN 0.530 nan 8.250 nan 0.000 0.434 265 L N 1.804 122.987 121.223 -0.067 0.000 2.129 265 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 265 L C 1.718 178.549 176.870 -0.066 0.000 1.087 265 L CA 1.275 56.084 54.840 -0.052 0.000 0.757 265 L CB -0.277 41.761 42.059 -0.035 0.000 0.896 265 L HN 0.688 nan 8.230 nan 0.000 0.434 266 M N -0.786 118.756 119.600 -0.096 0.000 2.619 266 M HA -0.077 4.403 4.480 -0.000 0.000 0.251 266 M C 1.831 178.014 176.300 -0.196 0.000 1.106 266 M CA 1.275 56.500 55.300 -0.124 0.000 1.086 266 M CB -0.670 31.855 32.600 -0.125 0.000 1.465 266 M HN 0.207 nan 8.290 nan 0.000 0.506 267 K N -0.373 119.880 120.400 -0.245 0.000 2.244 267 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 267 K C 1.848 178.336 176.600 -0.187 0.000 1.052 267 K CA 1.099 57.126 56.287 -0.433 0.000 0.980 267 K CB 0.297 32.434 32.500 -0.606 0.000 0.838 267 K HN 0.498 nan 8.250 nan 0.000 0.481 268 C N -0.993 118.258 119.300 -0.081 0.000 2.799 268 C HA 0.437 4.896 4.460 -0.000 0.000 0.267 268 C C 1.308 176.324 174.990 0.044 0.000 1.257 268 C CA -0.121 58.907 59.018 0.018 0.000 1.702 268 C CB -0.569 27.176 27.740 0.009 0.000 1.934 268 C HN 0.567 nan 8.230 nan 0.000 0.594 269 G N 0.147 108.960 108.800 0.022 0.000 2.149 269 G HA2 0.408 4.367 3.960 -0.000 0.000 0.235 269 G HA3 0.408 4.367 3.960 -0.000 0.000 0.235 269 G C 0.635 175.629 174.900 0.157 0.000 1.018 269 G CA 0.286 45.433 45.100 0.078 0.000 0.728 269 G HN 2.549 nan 8.290 nan 0.000 0.508 270 G N -1.748 107.107 108.800 0.092 0.000 2.423 270 G HA2 0.159 4.119 3.960 -0.000 0.000 0.684 270 G HA3 0.159 4.119 3.960 -0.000 0.000 0.684 270 G C 0.716 175.648 174.900 0.053 0.000 1.309 270 G CA -0.139 45.032 45.100 0.118 0.000 0.950 270 G HN 0.900 nan 8.290 nan 0.000 0.587 271 I N -0.512 120.051 120.570 -0.012 0.000 2.286 271 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 271 I C 2.363 178.410 176.117 -0.118 0.000 1.115 271 I CA 2.046 63.220 61.300 -0.211 0.000 1.392 271 I CB -0.314 37.260 38.000 -0.711 0.000 1.065 271 I HN 0.714 nan 8.210 nan 0.000 0.418 272 H N 0.876 119.940 119.070 -0.009 0.000 2.319 272 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 272 H C 2.110 177.359 175.328 -0.132 0.000 1.092 272 H CA 2.231 58.270 56.048 -0.016 0.000 1.302 272 H CB 0.106 29.777 29.762 -0.151 0.000 1.373 272 H HN 0.239 nan 8.280 nan 0.000 0.497 273 E N -0.142 119.990 120.200 -0.113 0.000 2.158 273 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 273 E C 2.217 178.761 176.600 -0.094 0.000 0.982 273 E CA 0.952 57.280 56.400 -0.121 0.000 0.823 273 E CB -0.392 29.285 29.700 -0.037 0.000 0.766 273 E HN 0.532 nan 8.360 nan 0.000 0.468 274 A N 0.514 123.290 122.820 -0.074 0.000 1.933 274 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 274 A C 2.201 179.736 177.584 -0.082 0.000 1.175 274 A CA 1.249 53.246 52.037 -0.067 0.000 0.628 274 A CB -0.706 18.254 19.000 -0.067 0.000 0.814 274 A HN 0.340 nan 8.150 nan 0.000 0.444 275 L N -0.698 120.457 121.223 -0.113 0.000 2.083 275 L HA -0.225 4.114 4.340 -0.000 0.000 0.209 275 L C 2.591 179.400 176.870 -0.102 0.000 1.083 275 L CA 1.730 56.507 54.840 -0.105 0.000 0.752 275 L CB -0.398 41.591 42.059 -0.116 0.000 0.899 275 L HN 0.376 nan 8.230 nan 0.000 0.433 276 K N 0.175 120.496 120.400 -0.133 0.000 2.026 276 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 276 K C 2.063 178.627 176.600 -0.062 0.000 1.048 276 K CA 1.364 57.587 56.287 -0.106 0.000 0.929 276 K CB -0.253 32.174 32.500 -0.122 0.000 0.713 276 K HN 0.219 nan 8.250 nan 0.000 0.439 277 I N 1.591 122.132 120.570 -0.050 0.000 2.127 277 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 277 I C 2.337 178.438 176.117 -0.027 0.000 1.075 277 I CA 1.365 62.650 61.300 -0.025 0.000 1.334 277 I CB -0.440 37.552 38.000 -0.013 0.000 1.040 277 I HN 0.231 nan 8.210 nan 0.000 0.405 278 N N 0.760 119.438 118.700 -0.037 0.000 2.120 278 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 278 N C 1.882 177.369 175.510 -0.037 0.000 1.024 278 N CA 1.586 54.614 53.050 -0.036 0.000 0.852 278 N CB -0.055 38.406 38.487 -0.042 0.000 1.003 278 N HN 0.356 nan 8.380 nan 0.000 0.424 279 Q N -0.395 119.380 119.800 -0.042 0.000 2.119 279 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 279 Q C 2.090 178.073 176.000 -0.029 0.000 0.972 279 Q CA 1.132 56.913 55.803 -0.038 0.000 0.847 279 Q CB -0.020 28.694 28.738 -0.041 0.000 0.903 279 Q HN 0.501 nan 8.270 nan 0.000 0.433 280 I N -0.024 120.531 120.570 -0.026 0.000 2.252 280 I HA -0.316 3.853 4.170 -0.000 0.000 0.245 280 I C 2.289 178.399 176.117 -0.013 0.000 1.102 280 I CA 0.726 62.016 61.300 -0.017 0.000 1.385 280 I CB -0.235 37.758 38.000 -0.012 0.000 1.064 280 I HN 0.316 nan 8.210 nan 0.000 0.414 281 C N 0.275 119.567 119.300 -0.013 0.000 2.453 281 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 281 C C 2.785 177.766 174.990 -0.015 0.000 1.262 281 C CA 0.982 59.994 59.018 -0.010 0.000 1.718 281 C CB -0.958 26.776 27.740 -0.009 0.000 2.031 281 C HN 0.529 nan 8.230 nan 0.000 0.480 282 E N 0.527 120.713 120.200 -0.024 0.000 2.118 282 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 282 E C 1.861 178.447 176.600 -0.023 0.000 0.992 282 E CA 1.747 58.129 56.400 -0.030 0.000 0.804 282 E CB -0.072 29.602 29.700 -0.043 0.000 0.741 282 E HN 0.586 nan 8.360 nan 0.000 0.458 283 T N 0.029 114.571 114.554 -0.020 0.000 2.867 283 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 283 T C 1.607 176.301 174.700 -0.010 0.000 1.057 283 T CA 1.076 63.167 62.100 -0.015 0.000 1.136 283 T CB -0.071 68.789 68.868 -0.013 0.000 0.874 283 T HN 0.295 nan 8.240 nan 0.000 0.466 284 A N 0.301 123.116 122.820 -0.008 0.000 2.251 284 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 284 A C 1.809 179.391 177.584 -0.004 0.000 1.187 284 A CA 0.696 52.731 52.037 -0.004 0.000 0.823 284 A CB -0.626 18.373 19.000 -0.001 0.000 0.846 284 A HN 0.693 nan 8.150 nan 0.000 0.486 285 G N -0.790 108.006 108.800 -0.008 0.000 2.149 285 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.235 285 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.235 285 G C -0.183 174.714 174.900 -0.005 0.000 1.018 285 G CA 0.228 45.324 45.100 -0.007 0.000 0.728 285 G HN 0.311 nan 8.290 nan 0.000 0.508 286 I N 0.942 121.509 120.570 -0.005 0.000 2.362 286 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 286 I C 0.628 176.741 176.117 -0.006 0.000 0.994 286 I CA -1.135 60.164 61.300 -0.001 0.000 1.158 286 I CB 1.295 39.297 38.000 0.003 0.000 1.315 286 I HN 0.191 nan 8.210 nan 0.000 0.451 287 E N 3.821 124.019 120.200 -0.003 0.000 2.374 287 E HA 0.352 4.702 4.350 -0.000 0.000 0.260 287 E C -0.897 175.702 176.600 -0.002 0.000 1.101 287 E CA -0.272 56.124 56.400 -0.007 0.000 0.907 287 E CB 1.353 31.052 29.700 -0.002 0.000 1.014 287 E HN 0.521 nan 8.360 nan 0.000 0.427 288 C N 1.935 121.231 119.300 -0.007 0.000 2.614 288 C HA 0.586 5.046 4.460 -0.000 0.000 0.320 288 C C -0.133 174.858 174.990 0.001 0.000 1.200 288 C CA -0.637 58.379 59.018 -0.003 0.000 1.700 288 C CB 0.971 28.705 27.740 -0.010 0.000 2.275 288 C HN 0.746 nan 8.230 nan 0.000 0.492 289 M N 2.536 122.139 119.600 0.005 0.000 2.662 289 M HA 0.764 5.244 4.480 -0.000 0.000 0.310 289 M C -1.536 174.764 176.300 0.000 0.000 1.204 289 M CA -0.587 54.718 55.300 0.007 0.000 0.891 289 M CB 1.661 34.269 32.600 0.014 0.000 1.732 289 M HN 0.795 nan 8.290 nan 0.000 0.467 290 I N 2.203 122.772 120.570 -0.001 0.000 2.498 290 I HA 0.732 4.902 4.170 -0.000 0.000 0.290 290 I C -0.450 175.659 176.117 -0.013 0.000 1.032 290 I CA -0.242 61.052 61.300 -0.011 0.000 1.073 290 I CB 1.726 39.719 38.000 -0.013 0.000 1.251 290 I HN 0.820 nan 8.210 nan 0.000 0.426 291 G N 5.185 113.971 108.800 -0.023 0.000 3.119 291 G HA2 0.725 4.685 3.960 -0.000 0.000 0.206 291 G HA3 0.725 4.685 3.960 -0.000 0.000 0.206 291 G C -1.134 173.741 174.900 -0.041 0.000 1.313 291 G CA -0.292 44.792 45.100 -0.027 0.000 1.010 291 G HN 0.910 nan 8.290 nan 0.000 0.578 292 C N -2.311 116.962 119.300 -0.044 0.000 3.318 292 C HA 0.830 5.290 4.460 -0.000 0.000 0.322 292 C C -0.424 174.540 174.990 -0.044 0.000 1.398 292 C CA -1.226 57.761 59.018 -0.053 0.000 1.339 292 C CB 0.939 28.641 27.740 -0.063 0.000 1.668 292 C HN 0.623 nan 8.230 nan 0.000 0.462 293 M N 1.749 121.320 119.600 -0.049 0.000 2.444 293 M HA 0.442 4.922 4.480 -0.000 0.000 0.319 293 M C 1.229 177.525 176.300 -0.006 0.000 1.183 293 M CA -0.208 55.072 55.300 -0.035 0.000 1.032 293 M CB 1.183 33.740 32.600 -0.072 0.000 1.569 293 M HN 1.055 nan 8.290 nan 0.000 0.468 294 A N 0.725 123.574 122.820 0.049 0.000 2.119 294 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 294 A C 1.448 179.057 177.584 0.042 0.000 1.153 294 A CA 1.177 53.253 52.037 0.065 0.000 0.692 294 A CB -0.248 18.841 19.000 0.148 0.000 0.799 294 A HN 0.797 nan 8.150 nan 0.000 0.458 295 E N 0.436 120.648 120.200 0.020 0.000 2.472 295 E HA 0.014 4.363 4.350 -0.000 0.000 0.196 295 E C 0.433 177.023 176.600 -0.017 0.000 1.033 295 E CA 0.218 56.619 56.400 0.002 0.000 0.886 295 E CB 0.039 29.727 29.700 -0.020 0.000 0.944 295 E HN 0.961 nan 8.360 nan 0.000 0.492 296 E N 0.808 120.992 120.200 -0.026 0.000 2.280 296 E HA 0.372 4.722 4.350 -0.000 0.000 0.261 296 E C 0.361 176.943 176.600 -0.031 0.000 1.088 296 E CA -0.497 55.884 56.400 -0.031 0.000 0.915 296 E CB 1.325 31.002 29.700 -0.039 0.000 1.141 296 E HN -0.098 nan 8.360 nan 0.000 0.433 297 T N -1.860 112.678 114.554 -0.027 0.000 2.529 297 T HA 0.208 4.558 4.350 -0.000 0.000 0.224 297 T C 1.308 175.991 174.700 -0.030 0.000 0.791 297 T CA 0.165 62.248 62.100 -0.028 0.000 1.241 297 T CB 0.092 68.951 68.868 -0.015 0.000 1.554 297 T HN 0.401 nan 8.240 nan 0.000 0.491 298 T N 1.511 116.053 114.554 -0.020 0.000 2.624 298 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 298 T C 1.963 176.662 174.700 -0.002 0.000 1.041 298 T CA 2.154 64.245 62.100 -0.014 0.000 1.159 298 T CB -0.818 68.043 68.868 -0.011 0.000 0.863 298 T HN 0.471 nan 8.240 nan 0.000 0.434 299 I N 1.083 121.653 120.570 0.000 0.000 2.142 299 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 299 I C 2.999 179.131 176.117 0.025 0.000 1.078 299 I CA 1.511 62.825 61.300 0.022 0.000 1.343 299 I CB -0.942 37.081 38.000 0.038 0.000 1.046 299 I HN 0.347 nan 8.210 nan 0.000 0.405 300 G N 1.308 110.113 108.800 0.007 0.000 2.440 300 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 300 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 300 G C 1.610 176.507 174.900 -0.005 0.000 1.154 300 G CA 0.488 45.586 45.100 -0.002 0.000 0.767 300 G HN 0.188 nan 8.290 nan 0.000 0.552 301 I N 1.387 121.946 120.570 -0.019 0.000 2.252 301 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 301 I C 2.905 179.029 176.117 0.012 0.000 1.102 301 I CA 1.424 62.705 61.300 -0.032 0.000 1.385 301 I CB -1.449 36.504 38.000 -0.078 0.000 1.064 301 I HN 0.117 nan 8.210 nan 0.000 0.414 302 T N 1.409 115.990 114.554 0.045 0.000 2.708 302 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 302 T C 2.078 176.899 174.700 0.202 0.000 1.037 302 T CA 1.590 63.764 62.100 0.125 0.000 1.146 302 T CB -0.314 68.632 68.868 0.130 0.000 0.865 302 T HN 0.436 nan 8.240 nan 0.000 0.435 303 A N 1.535 124.425 122.820 0.118 0.000 1.883 303 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 303 A C 2.654 180.288 177.584 0.084 0.000 1.186 303 A CA 1.962 54.054 52.037 0.091 0.000 0.624 303 A CB -1.166 17.855 19.000 0.035 0.000 0.822 303 A HN 0.515 nan 8.150 nan 0.000 0.444 304 A N -0.272 122.575 122.820 0.045 0.000 1.933 304 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 304 A C 2.493 180.098 177.584 0.035 0.000 1.175 304 A CA 2.065 54.114 52.037 0.019 0.000 0.628 304 A CB -0.970 18.026 19.000 -0.007 0.000 0.814 304 A HN 1.067 nan 8.150 nan 0.000 0.444 305 A N -1.159 121.687 122.820 0.044 0.000 1.902 305 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 305 A C 2.065 179.650 177.584 0.002 0.000 1.181 305 A CA 1.535 53.574 52.037 0.004 0.000 0.623 305 A CB -0.949 18.035 19.000 -0.027 0.000 0.818 305 A HN 0.684 nan 8.150 nan 0.000 0.443 306 H N -1.287 117.816 119.070 0.055 0.000 2.353 306 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 306 H C 2.124 177.504 175.328 0.087 0.000 1.090 306 H CA 1.850 57.967 56.048 0.114 0.000 1.327 306 H CB -0.217 29.624 29.762 0.132 0.000 1.383 306 H HN 0.432 nan 8.280 nan 0.000 0.508 307 L N 1.028 122.338 121.223 0.145 0.000 2.046 307 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 307 L C 2.575 179.472 176.870 0.046 0.000 1.077 307 L CA 1.792 56.667 54.840 0.058 0.000 0.747 307 L CB -0.802 41.250 42.059 -0.011 0.000 0.896 307 L HN 0.143 nan 8.230 nan 0.000 0.432 308 A N -0.487 122.352 122.820 0.032 0.000 1.902 308 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 308 A C 2.433 180.035 177.584 0.029 0.000 1.181 308 A CA 1.772 53.820 52.037 0.019 0.000 0.623 308 A CB -1.156 17.849 19.000 0.008 0.000 0.818 308 A HN 0.565 nan 8.150 nan 0.000 0.443 309 A N -0.351 122.476 122.820 0.012 0.000 1.969 309 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 309 A C 2.433 180.058 177.584 0.069 0.000 1.169 309 A CA 1.817 53.845 52.037 -0.016 0.000 0.635 309 A CB -0.815 18.087 19.000 -0.164 0.000 0.810 309 A HN 0.990 nan 8.150 nan 0.000 0.445 310 A N -1.394 121.499 122.820 0.122 0.000 1.929 310 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 310 A C 1.213 178.884 177.584 0.146 0.000 1.176 310 A CA 0.682 52.831 52.037 0.185 0.000 0.628 310 A CB -0.101 19.020 19.000 0.201 0.000 0.816 310 A HN 0.466 nan 8.150 nan 0.000 0.444 311 Q N -0.318 119.525 119.800 0.070 0.000 2.314 311 Q HA 0.197 4.537 4.340 -0.000 0.000 0.259 311 Q C 0.468 176.405 176.000 -0.105 0.000 0.951 311 Q CA -0.210 55.582 55.803 -0.019 0.000 0.909 311 Q CB 1.790 30.511 28.738 -0.028 0.000 1.236 311 Q HN 0.587 nan 8.270 nan 0.000 0.444 312 K N 3.081 123.267 120.400 -0.357 0.000 2.063 312 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 312 K C 1.126 177.569 176.600 -0.262 0.000 1.048 312 K CA 1.766 57.675 56.287 -0.629 0.000 0.928 312 K CB 0.225 32.068 32.500 -1.095 0.000 0.713 312 K HN 0.382 nan 8.250 nan 0.000 0.442 313 N N 0.484 119.075 118.700 -0.181 0.000 2.550 313 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 313 N C -0.154 175.323 175.510 -0.056 0.000 1.110 313 N CA 0.345 53.335 53.050 -0.099 0.000 0.912 313 N CB 0.071 38.510 38.487 -0.080 0.000 0.968 313 N HN 0.182 nan 8.380 nan 0.000 0.448 314 I N 1.123 121.664 120.570 -0.047 0.000 2.256 314 I HA 0.045 4.215 4.170 -0.000 0.000 0.294 314 I C 1.038 177.154 176.117 -0.002 0.000 1.127 314 I CA -0.151 61.138 61.300 -0.018 0.000 1.247 314 I CB 0.577 38.570 38.000 -0.012 0.000 1.460 314 I HN 0.165 nan 8.210 nan 0.000 0.511 315 T N 2.242 116.798 114.554 0.002 0.000 3.065 315 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 315 T C 0.908 175.624 174.700 0.027 0.000 1.099 315 T CA 0.090 62.201 62.100 0.018 0.000 1.063 315 T CB 0.222 69.099 68.868 0.015 0.000 0.948 315 T HN 0.397 nan 8.240 nan 0.000 0.506 316 R N 0.095 120.609 120.500 0.024 0.000 2.837 316 R HA 0.805 5.145 4.340 -0.000 0.000 0.271 316 R C -1.585 174.732 176.300 0.027 0.000 0.993 316 R CA -0.876 55.242 56.100 0.030 0.000 0.931 316 R CB 2.336 32.654 30.300 0.031 0.000 1.206 316 R HN 0.239 nan 8.270 nan 0.000 0.474 317 A N 0.903 123.745 122.820 0.037 0.000 2.455 317 A HA 0.394 4.713 4.320 -0.000 0.000 0.300 317 A C -1.572 176.037 177.584 0.042 0.000 1.040 317 A CA -0.574 51.482 52.037 0.032 0.000 0.697 317 A CB 1.678 20.698 19.000 0.033 0.000 1.265 317 A HN 0.694 nan 8.150 nan 0.000 0.407 318 D N 2.490 122.902 120.400 0.021 0.000 2.502 318 D HA 0.413 5.052 4.640 -0.000 0.000 0.301 318 D C -1.099 175.190 176.300 -0.019 0.000 1.202 318 D CA 0.062 54.071 54.000 0.015 0.000 0.878 318 D CB -0.034 40.770 40.800 0.007 0.000 1.062 318 D HN 0.336 nan 8.370 nan 0.000 0.499 319 L N 2.563 123.768 121.223 -0.029 0.000 2.599 319 L HA 0.362 4.702 4.340 -0.000 0.000 0.241 319 L C 0.221 176.937 176.870 -0.257 0.000 1.207 319 L CA -0.378 54.400 54.840 -0.103 0.000 0.987 319 L CB 0.851 42.867 42.059 -0.071 0.000 1.318 319 L HN 0.172 nan 8.230 nan 0.000 0.458 320 D N -0.128 120.098 120.400 -0.289 0.000 2.431 320 D HA 0.064 4.704 4.640 -0.000 0.000 0.213 320 D C 1.522 177.508 176.300 -0.524 0.000 1.130 320 D CA 0.209 53.863 54.000 -0.576 0.000 0.834 320 D CB 0.627 41.364 40.800 -0.106 0.000 0.985 320 D HN 0.241 nan 8.370 nan 0.000 0.504 321 A N 1.296 123.919 122.820 -0.327 0.000 1.917 321 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 321 A C 2.337 179.811 177.584 -0.183 0.000 1.182 321 A CA 2.756 54.678 52.037 -0.191 0.000 0.633 321 A CB -1.404 17.521 19.000 -0.125 0.000 0.819 321 A HN 0.442 nan 8.150 nan 0.000 0.448 322 T N -3.119 111.267 114.554 -0.280 0.000 2.881 322 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 322 T C 1.402 176.138 174.700 0.060 0.000 1.068 322 T CA 1.367 63.397 62.100 -0.117 0.000 1.131 322 T CB -0.604 68.210 68.868 -0.090 0.000 0.871 322 T HN 0.263 nan 8.240 nan 0.000 0.479 323 F N 2.112 122.078 119.950 0.028 0.000 2.407 323 F HA 0.345 4.872 4.527 -0.000 0.000 0.299 323 F C 2.462 178.266 175.800 0.007 0.000 1.097 323 F CA -0.256 57.761 58.000 0.028 0.000 1.422 323 F CB -1.150 37.867 39.000 0.029 0.000 1.067 323 F HN 0.401 nan 8.300 nan 0.000 0.539 324 G N -0.170 108.714 108.800 0.140 0.000 3.088 324 G HA2 0.275 4.235 3.960 -0.000 0.000 0.217 324 G HA3 0.275 4.235 3.960 -0.000 0.000 0.217 324 G C 0.471 175.402 174.900 0.051 0.000 1.159 324 G CA -0.157 44.989 45.100 0.076 0.000 0.760 324 G HN 0.106 nan 8.290 nan 0.000 0.550 325 L N 0.321 121.578 121.223 0.056 0.000 2.334 325 L HA 0.366 4.706 4.340 -0.000 0.000 0.277 325 L C 1.121 178.017 176.870 0.044 0.000 1.075 325 L CA -0.820 54.044 54.840 0.039 0.000 0.804 325 L CB 1.509 43.586 42.059 0.030 0.000 1.174 325 L HN -0.029 nan 8.230 nan 0.000 0.438 326 E N 0.441 120.660 120.200 0.032 0.000 2.216 326 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 326 E C 0.507 177.124 176.600 0.029 0.000 0.988 326 E CA 0.689 57.106 56.400 0.029 0.000 0.834 326 E CB 0.488 30.201 29.700 0.021 0.000 0.772 326 E HN 0.673 nan 8.360 nan 0.000 0.479 327 T N -1.207 113.364 114.554 0.028 0.000 2.792 327 T HA 0.585 4.935 4.350 -0.000 0.000 0.303 327 T C -1.834 172.882 174.700 0.026 0.000 1.310 327 T CA -0.381 61.734 62.100 0.026 0.000 1.007 327 T CB 1.665 70.546 68.868 0.021 0.000 1.335 327 T HN -0.025 nan 8.240 nan 0.000 0.504 328 A N 2.777 125.611 122.820 0.024 0.000 2.305 328 A HA 0.718 5.038 4.320 -0.000 0.000 0.322 328 A C -1.495 176.104 177.584 0.025 0.000 1.187 328 A CA -1.461 50.589 52.037 0.021 0.000 0.825 328 A CB 0.780 19.791 19.000 0.018 0.000 1.164 328 A HN 0.721 nan 8.150 nan 0.000 0.498 329 P HA 0.038 nan 4.420 nan 0.000 0.236 329 P C 0.233 177.581 177.300 0.079 0.000 1.177 329 P CA 1.207 64.332 63.100 0.041 0.000 0.773 329 P CB -0.218 31.490 31.700 0.014 0.000 0.878 330 V N -4.978 114.957 119.914 0.034 0.000 3.165 330 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 330 V C -0.700 175.375 176.094 -0.031 0.000 1.267 330 V CA -0.846 61.463 62.300 0.015 0.000 1.067 330 V CB 1.333 33.086 31.823 -0.118 0.000 1.082 330 V HN -0.256 nan 8.190 nan 0.000 0.451 331 T N 1.125 115.636 114.554 -0.073 0.000 2.867 331 T HA 0.793 5.143 4.350 -0.000 0.000 0.282 331 T C 0.278 174.939 174.700 -0.064 0.000 1.000 331 T CA 0.728 62.792 62.100 -0.059 0.000 1.042 331 T CB 0.700 69.531 68.868 -0.061 0.000 0.973 331 T HN 2.188 nan 8.240 nan 0.000 0.465 332 G N 1.301 110.086 108.800 -0.026 0.000 2.698 332 G HA2 0.367 4.327 3.960 -0.000 0.000 0.225 332 G HA3 0.367 4.327 3.960 -0.000 0.000 0.225 332 G C 0.247 175.152 174.900 0.007 0.000 1.345 332 G CA -0.326 44.771 45.100 -0.005 0.000 0.871 332 G HN 1.891 nan 8.290 nan 0.000 0.540 333 G N -2.543 106.280 108.800 0.039 0.000 2.693 333 G HA2 0.193 4.153 3.960 -0.000 0.000 0.226 333 G HA3 0.193 4.153 3.960 -0.000 0.000 0.226 333 G C 0.316 175.253 174.900 0.061 0.000 1.354 333 G CA 0.366 45.504 45.100 0.064 0.000 0.873 333 G HN 2.081 nan 8.290 nan 0.000 0.562 334 V N 1.637 121.587 119.914 0.059 0.000 2.540 334 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 334 V C 1.516 177.650 176.094 0.066 0.000 1.024 334 V CA 0.731 63.066 62.300 0.058 0.000 1.105 334 V CB 0.629 32.472 31.823 0.034 0.000 0.938 334 V HN 1.589 nan 8.190 nan 0.000 0.482 335 S N 5.359 121.116 115.700 0.095 0.000 2.624 335 S HA 0.342 4.812 4.470 -0.000 0.000 0.263 335 S C 0.730 175.430 174.600 0.166 0.000 1.287 335 S CA -0.615 57.647 58.200 0.102 0.000 0.990 335 S CB 0.889 64.140 63.200 0.085 0.000 0.950 335 S HN 0.362 nan 8.310 nan 0.000 0.561 336 L N 0.563 121.871 121.223 0.141 0.000 2.376 336 L HA 0.265 4.605 4.340 -0.000 0.000 0.219 336 L C 1.460 178.475 176.870 0.243 0.000 1.133 336 L CA 0.974 55.926 54.840 0.186 0.000 0.816 336 L CB -1.174 40.951 42.059 0.110 0.000 0.933 336 L HN 0.837 nan 8.230 nan 0.000 0.449 337 E N 1.222 121.516 120.200 0.157 0.000 2.417 337 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 337 E C 0.015 176.576 176.600 -0.064 0.000 1.000 337 E CA -0.176 56.258 56.400 0.058 0.000 0.919 337 E CB 0.654 30.364 29.700 0.017 0.000 0.955 337 E HN 0.251 nan 8.360 nan 0.000 0.455 338 A N 6.347 129.013 122.820 -0.256 0.000 2.457 338 A HA 0.171 4.491 4.320 -0.000 0.000 0.298 338 A C -0.435 176.856 177.584 -0.489 0.000 1.288 338 A CA -0.234 51.349 52.037 -0.758 0.000 0.956 338 A CB -0.031 18.747 19.000 -0.368 0.000 1.135 338 A HN 0.487 nan 8.150 nan 0.000 0.535 339 K N 3.662 123.677 120.400 -0.642 0.000 2.523 339 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 339 K C -3.144 173.100 176.600 -0.593 0.000 0.932 339 K CA -1.686 54.262 56.287 -0.566 0.000 0.812 339 K CB 1.767 34.098 32.500 -0.281 0.000 1.326 339 K HN 0.219 nan 8.250 nan 0.000 0.433 340 P HA -0.094 nan 4.420 nan 0.000 0.219 340 P C 0.530 177.762 177.300 -0.113 0.000 1.150 340 P CA 0.449 63.233 63.100 -0.526 0.000 0.814 340 P CB 0.329 31.649 31.700 -0.632 0.000 0.787 341 L N 1.094 122.233 121.223 -0.140 0.000 2.260 341 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 341 L C -0.287 176.577 176.870 -0.011 0.000 1.057 341 L CA -0.459 54.345 54.840 -0.060 0.000 0.811 341 L CB 0.042 42.051 42.059 -0.083 0.000 1.184 341 L HN -0.184 nan 8.230 nan 0.000 0.429 342 L N 5.832 127.062 121.223 0.012 0.000 2.272 342 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 342 L C -0.094 176.751 176.870 -0.042 0.000 1.045 342 L CA -0.369 54.481 54.840 0.018 0.000 0.842 342 L CB 0.569 42.648 42.059 0.034 0.000 1.224 342 L HN 0.584 nan 8.230 nan 0.000 0.430 343 E N 3.624 123.801 120.200 -0.039 0.000 2.167 343 E HA 0.205 4.555 4.350 -0.000 0.000 0.284 343 E C 0.564 177.130 176.600 -0.058 0.000 1.016 343 E CA -0.391 55.970 56.400 -0.065 0.000 0.817 343 E CB 2.069 31.743 29.700 -0.043 0.000 1.080 343 E HN 0.600 nan 8.360 nan 0.000 0.397 344 L N 2.488 123.645 121.223 -0.110 0.000 2.109 344 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 344 L C 1.214 178.140 176.870 0.092 0.000 1.086 344 L CA 0.915 55.711 54.840 -0.074 0.000 0.760 344 L CB -0.655 41.253 42.059 -0.252 0.000 0.910 344 L HN 0.849 nan 8.230 nan 0.000 0.437 345 G N 0.138 109.003 108.800 0.108 0.000 2.757 345 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.638 345 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.638 345 G C 0.042 175.072 174.900 0.216 0.000 1.344 345 G CA -0.411 44.771 45.100 0.136 0.000 0.855 345 G HN 0.150 nan 8.290 nan 0.000 0.537 346 E N 0.036 120.324 120.200 0.146 0.000 2.463 346 E HA 0.395 4.745 4.350 -0.000 0.000 0.193 346 E C 1.564 178.216 176.600 0.086 0.000 1.041 346 E CA 0.617 57.090 56.400 0.122 0.000 0.879 346 E CB 0.447 30.199 29.700 0.087 0.000 0.997 346 E HN 1.048 nan 8.360 nan 0.000 0.478 347 A N 1.378 124.257 122.820 0.099 0.000 2.498 347 A HA 0.395 4.715 4.320 -0.000 0.000 0.239 347 A C 0.590 178.208 177.584 0.056 0.000 1.068 347 A CA 0.262 52.343 52.037 0.074 0.000 0.766 347 A CB 0.269 19.317 19.000 0.081 0.000 1.003 347 A HN 0.176 nan 8.150 nan 0.000 0.497 348 A N 1.972 124.811 122.820 0.031 0.000 2.445 348 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 348 A C 1.566 179.146 177.584 -0.007 0.000 1.075 348 A CA 0.787 52.828 52.037 0.006 0.000 0.777 348 A CB -0.730 18.278 19.000 0.013 0.000 1.013 348 A HN 2.896 nan 8.150 nan 0.000 0.493 349 G N 0.216 108.985 108.800 -0.051 0.000 2.591 349 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.298 349 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.298 349 G C 0.763 175.555 174.900 -0.180 0.000 1.195 349 G CA 0.662 45.707 45.100 -0.092 0.000 0.989 349 G HN 1.166 nan 8.290 nan 0.000 0.551 350 L N 2.004 123.169 121.223 -0.095 0.000 2.529 350 L HA 0.395 4.735 4.340 -0.000 0.000 0.223 350 L C 2.318 179.226 176.870 0.064 0.000 1.113 350 L CA 0.900 55.699 54.840 -0.070 0.000 0.861 350 L CB -0.288 41.777 42.059 0.010 0.000 1.012 350 L HN 1.967 nan 8.230 nan 0.000 0.461 351 G N 1.419 110.256 108.800 0.062 0.000 2.198 351 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 351 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 351 G C 0.081 175.006 174.900 0.041 0.000 1.025 351 G CA 0.139 45.282 45.100 0.072 0.000 0.769 351 G HN 0.306 nan 8.290 nan 0.000 0.507 352 I N 0.712 121.294 120.570 0.021 0.000 2.525 352 I HA 0.681 4.851 4.170 -0.000 0.000 0.301 352 I C 0.583 176.566 176.117 -0.223 0.000 0.992 352 I CA -0.275 60.959 61.300 -0.110 0.000 1.162 352 I CB 2.131 40.031 38.000 -0.168 0.000 1.332 352 I HN 0.387 nan 8.210 nan 0.000 0.458 353 S N 3.669 119.161 115.700 -0.346 0.000 2.638 353 S HA 0.622 5.091 4.470 -0.000 0.000 0.274 353 S C -1.125 173.316 174.600 -0.264 0.000 1.157 353 S CA -0.716 57.316 58.200 -0.279 0.000 0.826 353 S CB 2.586 65.780 63.200 -0.011 0.000 1.139 353 S HN 0.784 nan 8.310 nan 0.000 0.474 354 H N 0.000 118.986 119.070 -0.141 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 354 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 354 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496