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 2q1y_1_A DATA FIRST_RESID 8 DATA SEQUENCE LAVIKVVGIG GGGVNAVNRM IEQGLKGVEF IAINTDAQAL LMSDADVKLD DATA SEQUENCE VGRDSTRGLG AGADPEVGRK AAEDAKDEIE ELLRGADMVF VTAGEGGGTG DATA SEQUENCE TGGAPVVASI ARKLGALTVG VVTRPFSFEG KRRSNQAENG IAALRESCDT DATA SEQUENCE LIVIPNDRLL QMGDAAVSLM DAFRSADEVL LNGVQGITDL ITTPGLINVD DATA SEQUENCE FADVKGIMSG AGTALMGIGS ARGEGRSLKA AEIAINSPLL EASMEGAQGV DATA SEQUENCE LMSIAGGSDL GLFEINEAAS LVQDAAHPDA NIIFGTVIDD SLGDEVRVTV DATA SEQUENCE IAAGF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.801 176.870 -0.116 0.000 1.165 8 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 8 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 9 A N 3.878 126.596 122.820 -0.171 0.000 2.409 9 A HA 0.655 4.977 4.320 0.004 0.000 0.262 9 A C -0.297 177.137 177.584 -0.251 0.000 1.113 9 A CA -0.238 51.585 52.037 -0.358 0.000 0.790 9 A CB 0.612 19.258 19.000 -0.591 0.000 1.046 9 A HN 0.593 nan 8.150 nan 0.000 0.496 10 V N 4.621 124.382 119.914 -0.255 0.000 2.385 10 V HA 0.280 4.402 4.120 0.004 0.000 0.269 10 V C -0.013 175.990 176.094 -0.151 0.000 1.043 10 V CA 0.162 62.363 62.300 -0.165 0.000 0.906 10 V CB 0.452 32.199 31.823 -0.127 0.000 0.995 10 V HN 0.662 nan 8.190 nan 0.000 0.467 11 I N 5.658 126.167 120.570 -0.102 0.000 2.406 11 I HA 0.518 4.690 4.170 0.004 0.000 0.290 11 I C -0.118 175.966 176.117 -0.055 0.000 0.999 11 I CA -0.595 60.685 61.300 -0.033 0.000 1.124 11 I CB 1.682 39.693 38.000 0.017 0.000 1.289 11 I HN 0.466 nan 8.210 nan 0.000 0.441 12 K N 5.277 125.680 120.400 0.005 0.000 2.324 12 K HA 0.685 5.007 4.320 0.004 0.000 0.253 12 K C -1.348 175.293 176.600 0.068 0.000 0.932 12 K CA -0.775 55.498 56.287 -0.023 0.000 0.799 12 K CB 3.046 35.538 32.500 -0.013 0.000 1.154 12 K HN 0.257 nan 8.250 nan 0.000 0.425 13 V N 3.372 123.287 119.914 0.001 0.000 2.350 13 V HA 0.247 4.369 4.120 0.004 0.000 0.285 13 V C -0.402 175.772 176.094 0.135 0.000 1.014 13 V CA -0.946 61.416 62.300 0.103 0.000 0.831 13 V CB 1.515 33.353 31.823 0.025 0.000 1.000 13 V HN 0.468 nan 8.190 nan 0.000 0.433 14 V N 3.926 123.925 119.914 0.141 0.000 2.439 14 V HA 0.697 4.819 4.120 0.004 0.000 0.282 14 V C 0.838 176.998 176.094 0.111 0.000 1.039 14 V CA -0.232 62.135 62.300 0.111 0.000 0.913 14 V CB 1.666 33.537 31.823 0.080 0.000 0.983 14 V HN 0.920 nan 8.190 nan 0.000 0.460 15 G N 4.480 113.337 108.800 0.094 0.000 2.370 15 G HA2 0.686 4.648 3.960 0.004 0.000 0.317 15 G HA3 0.686 4.648 3.960 0.004 0.000 0.317 15 G C -1.074 173.852 174.900 0.044 0.000 1.162 15 G CA -0.389 44.751 45.100 0.067 0.000 0.922 15 G HN 0.699 nan 8.290 nan 0.000 0.454 16 I N 2.499 123.089 120.570 0.033 0.000 2.466 16 I HA 0.696 4.868 4.170 0.004 0.000 0.289 16 I C 0.401 176.522 176.117 0.007 0.000 1.026 16 I CA 0.282 61.594 61.300 0.020 0.000 1.078 16 I CB 1.434 39.447 38.000 0.022 0.000 1.249 16 I HN 1.129 nan 8.210 nan 0.000 0.429 17 G N 4.065 112.865 108.800 -0.000 0.000 2.746 17 G HA2 -0.149 3.813 3.960 0.004 0.000 0.685 17 G HA3 -0.149 3.813 3.960 0.004 0.000 0.685 17 G C 0.499 175.387 174.900 -0.021 0.000 1.350 17 G CA -0.260 44.832 45.100 -0.012 0.000 0.837 17 G HN 1.157 nan 8.290 nan 0.000 0.564 18 G N -0.263 108.515 108.800 -0.036 0.000 2.418 18 G HA2 0.224 4.186 3.960 0.004 0.000 0.217 18 G HA3 0.224 4.186 3.960 0.004 0.000 0.217 18 G C 1.941 176.808 174.900 -0.056 0.000 1.158 18 G CA 2.102 47.174 45.100 -0.047 0.000 0.771 18 G HN 1.899 nan 8.290 nan 0.000 0.545 19 G N 0.844 109.602 108.800 -0.070 0.000 2.433 19 G HA2 0.049 4.011 3.960 0.004 0.000 0.216 19 G HA3 0.049 4.011 3.960 0.004 0.000 0.216 19 G C 1.811 176.697 174.900 -0.024 0.000 1.186 19 G CA 1.367 46.427 45.100 -0.067 0.000 0.779 19 G HN 0.575 nan 8.290 nan 0.000 0.543 20 G N 0.203 108.997 108.800 -0.011 0.000 2.422 20 G HA2 -0.125 3.837 3.960 0.004 0.000 0.218 20 G HA3 -0.125 3.837 3.960 0.004 0.000 0.218 20 G C 1.767 176.673 174.900 0.009 0.000 1.146 20 G CA 1.234 46.340 45.100 0.010 0.000 0.769 20 G HN 0.337 nan 8.290 nan 0.000 0.547 21 V N 1.338 121.251 119.914 -0.002 0.000 2.358 21 V HA -0.157 3.965 4.120 0.004 0.000 0.246 21 V C 2.651 178.731 176.094 -0.023 0.000 1.047 21 V CA 1.745 64.041 62.300 -0.006 0.000 1.035 21 V CB -0.459 31.360 31.823 -0.008 0.000 0.658 21 V HN 0.283 nan 8.190 nan 0.000 0.452 22 N N 0.795 119.480 118.700 -0.024 0.000 2.104 22 N HA -0.136 4.607 4.740 0.004 0.000 0.190 22 N C 1.907 177.402 175.510 -0.024 0.000 1.024 22 N CA 1.735 54.770 53.050 -0.025 0.000 0.853 22 N CB -0.584 37.890 38.487 -0.021 0.000 1.008 22 N HN 0.482 nan 8.380 nan 0.000 0.424 23 A N 0.694 123.508 122.820 -0.010 0.000 1.908 23 A HA -0.101 4.221 4.320 0.004 0.000 0.218 23 A C 2.527 180.088 177.584 -0.039 0.000 1.181 23 A CA 1.423 53.456 52.037 -0.006 0.000 0.627 23 A CB -0.891 18.118 19.000 0.016 0.000 0.818 23 A HN 0.109 nan 8.150 nan 0.000 0.445 24 V N 0.983 120.872 119.914 -0.041 0.000 2.332 24 V HA -0.294 3.828 4.120 0.004 0.000 0.248 24 V C 2.353 178.298 176.094 -0.249 0.000 1.055 24 V CA 2.252 64.490 62.300 -0.103 0.000 1.038 24 V CB -1.003 30.810 31.823 -0.017 0.000 0.651 24 V HN 0.563 nan 8.190 nan 0.000 0.450 25 N N 0.047 118.650 118.700 -0.161 0.000 2.104 25 N HA -0.194 4.548 4.740 0.004 0.000 0.190 25 N C 1.955 177.368 175.510 -0.162 0.000 1.024 25 N CA 1.422 54.373 53.050 -0.166 0.000 0.853 25 N CB -0.498 37.934 38.487 -0.092 0.000 1.008 25 N HN 0.319 nan 8.380 nan 0.000 0.424 26 R N 1.094 121.526 120.500 -0.113 0.000 2.073 26 R HA 0.076 4.418 4.340 0.004 0.000 0.234 26 R C 2.132 178.363 176.300 -0.115 0.000 1.134 26 R CA 1.318 57.368 56.100 -0.083 0.000 0.952 26 R CB -0.605 29.673 30.300 -0.037 0.000 0.850 26 R HN 0.261 nan 8.270 nan 0.000 0.433 27 M N -0.531 118.975 119.600 -0.157 0.000 2.108 27 M HA -0.172 4.310 4.480 0.004 0.000 0.261 27 M C 2.181 178.321 176.300 -0.267 0.000 1.066 27 M CA 1.840 57.040 55.300 -0.166 0.000 1.107 27 M CB -0.388 32.133 32.600 -0.132 0.000 1.356 27 M HN 0.116 nan 8.290 nan 0.000 0.406 28 I N -0.434 119.842 120.570 -0.490 0.000 2.252 28 I HA -0.238 3.934 4.170 0.004 0.000 0.245 28 I C 2.706 178.715 176.117 -0.180 0.000 1.102 28 I CA 1.073 62.113 61.300 -0.433 0.000 1.385 28 I CB -0.560 37.143 38.000 -0.495 0.000 1.064 28 I HN 0.348 nan 8.210 nan 0.000 0.414 29 E N 0.933 121.046 120.200 -0.145 0.000 2.110 29 E HA -0.231 4.121 4.350 0.004 0.000 0.193 29 E C 1.825 178.395 176.600 -0.050 0.000 0.988 29 E CA 1.224 57.577 56.400 -0.079 0.000 0.804 29 E CB 0.061 29.723 29.700 -0.064 0.000 0.745 29 E HN 0.471 nan 8.360 nan 0.000 0.458 30 Q N -0.730 119.039 119.800 -0.051 0.000 2.444 30 Q HA 0.069 4.411 4.340 0.004 0.000 0.206 30 Q C 0.842 176.839 176.000 -0.006 0.000 0.948 30 Q CA 0.751 56.541 55.803 -0.022 0.000 0.946 30 Q CB 0.589 29.317 28.738 -0.016 0.000 1.027 30 Q HN 0.450 nan 8.270 nan 0.000 0.513 31 G N 1.785 110.580 108.800 -0.007 0.000 2.182 31 G HA2 -0.265 3.698 3.960 0.004 0.000 0.248 31 G HA3 -0.265 3.698 3.960 0.004 0.000 0.248 31 G C -0.203 174.733 174.900 0.060 0.000 1.042 31 G CA 0.161 45.276 45.100 0.024 0.000 0.775 31 G HN 0.325 nan 8.290 nan 0.000 0.501 32 L N 0.331 121.609 121.223 0.091 0.000 2.513 32 L HA 0.590 4.932 4.340 0.004 0.000 0.272 32 L C 0.557 177.544 176.870 0.194 0.000 1.187 32 L CA 0.399 55.327 54.840 0.146 0.000 0.895 32 L CB 0.214 42.400 42.059 0.211 0.000 1.147 32 L HN 0.286 nan 8.230 nan 0.000 0.483 33 K N 3.165 123.619 120.400 0.090 0.000 2.258 33 K HA 0.707 5.029 4.320 0.004 0.000 0.236 33 K C 0.697 177.289 176.600 -0.014 0.000 1.008 33 K CA -0.346 55.972 56.287 0.051 0.000 0.869 33 K CB 1.451 33.973 32.500 0.036 0.000 1.171 33 K HN 0.749 nan 8.250 nan 0.000 0.447 34 G N -0.475 108.304 108.800 -0.036 0.000 2.155 34 G HA2 -0.229 3.733 3.960 0.004 0.000 0.257 34 G HA3 -0.229 3.733 3.960 0.004 0.000 0.257 34 G C -0.208 174.616 174.900 -0.127 0.000 0.983 34 G CA 0.524 45.586 45.100 -0.063 0.000 0.676 34 G HN 0.554 nan 8.290 nan 0.000 0.528 35 V N -3.243 116.532 119.914 -0.232 0.000 2.962 35 V HA 0.874 4.997 4.120 0.004 0.000 0.313 35 V C -0.255 175.492 176.094 -0.578 0.000 1.099 35 V CA -0.953 61.109 62.300 -0.398 0.000 0.971 35 V CB 2.171 33.678 31.823 -0.527 0.000 1.028 35 V HN 0.431 nan 8.190 nan 0.000 0.430 36 E N 2.256 122.185 120.200 -0.452 0.000 2.216 36 E HA 0.527 4.879 4.350 0.004 0.000 0.279 36 E C -1.644 174.687 176.600 -0.448 0.000 0.997 36 E CA -0.698 55.487 56.400 -0.358 0.000 0.817 36 E CB 1.211 30.821 29.700 -0.149 0.000 1.096 36 E HN 0.666 nan 8.360 nan 0.000 0.393 37 F N 4.816 124.766 119.950 -0.000 0.000 2.415 37 F HA 0.435 4.964 4.527 0.003 0.000 0.348 37 F C 0.092 175.896 175.800 0.006 0.000 1.119 37 F CA -0.725 57.276 58.000 0.001 0.000 1.069 37 F CB 0.999 39.995 39.000 -0.007 0.000 1.124 37 F HN 0.268 nan 8.300 nan 0.000 0.472 38 I N 3.282 123.961 120.570 0.182 0.000 2.436 38 I HA 0.580 4.752 4.170 0.004 0.000 0.289 38 I C -0.578 175.598 176.117 0.098 0.000 1.010 38 I CA -0.848 60.516 61.300 0.107 0.000 1.098 38 I CB 1.825 39.866 38.000 0.067 0.000 1.266 38 I HN 0.640 nan 8.210 nan 0.000 0.434 39 A N 8.051 130.913 122.820 0.071 0.000 2.303 39 A HA 0.869 5.192 4.320 0.004 0.000 0.320 39 A C -0.698 176.906 177.584 0.034 0.000 1.192 39 A CA -0.432 51.634 52.037 0.048 0.000 0.821 39 A CB 0.749 19.770 19.000 0.034 0.000 1.188 39 A HN 0.683 nan 8.150 nan 0.000 0.492 40 I N 2.694 123.281 120.570 0.028 0.000 2.466 40 I HA 0.462 4.634 4.170 0.004 0.000 0.289 40 I C -0.522 175.603 176.117 0.012 0.000 1.026 40 I CA -0.605 60.706 61.300 0.020 0.000 1.078 40 I CB 2.204 40.217 38.000 0.021 0.000 1.249 40 I HN 0.688 nan 8.210 nan 0.000 0.429 41 N N 2.010 120.714 118.700 0.007 0.000 2.927 41 N HA 0.337 5.079 4.740 0.004 0.000 0.248 41 N C -0.292 175.218 175.510 0.001 0.000 1.443 41 N CA -0.443 52.608 53.050 0.002 0.000 0.870 41 N CB 2.125 40.611 38.487 -0.002 0.000 1.444 41 N HN 0.567 nan 8.380 nan 0.000 0.519 42 T N -2.454 112.099 114.554 -0.002 0.000 3.243 42 T HA 0.310 4.662 4.350 0.004 0.000 0.264 42 T C -0.493 174.206 174.700 -0.003 0.000 1.000 42 T CA -0.306 61.793 62.100 -0.002 0.000 0.901 42 T CB -0.310 68.556 68.868 -0.002 0.000 1.083 42 T HN 0.316 nan 8.240 nan 0.000 0.559 43 D N 0.497 120.895 120.400 -0.003 0.000 2.386 43 D HA 0.544 5.187 4.640 0.004 0.000 0.247 43 D C 0.965 177.263 176.300 -0.003 0.000 1.336 43 D CA -0.465 53.532 54.000 -0.004 0.000 0.976 43 D CB 1.456 42.252 40.800 -0.008 0.000 1.257 43 D HN 0.095 nan 8.370 nan 0.000 0.570 44 A N 3.520 126.338 122.820 -0.002 0.000 1.933 44 A HA -0.195 4.127 4.320 0.004 0.000 0.218 44 A C 1.846 179.429 177.584 -0.002 0.000 1.175 44 A CA 1.269 53.305 52.037 -0.001 0.000 0.628 44 A CB -0.121 18.879 19.000 -0.000 0.000 0.814 44 A HN 0.552 nan 8.150 nan 0.000 0.444 45 Q N -0.469 119.330 119.800 -0.003 0.000 2.079 45 Q HA -0.070 4.273 4.340 0.004 0.000 0.200 45 Q C 2.431 178.428 176.000 -0.005 0.000 0.974 45 Q CA 1.534 57.335 55.803 -0.003 0.000 0.840 45 Q CB -0.810 27.926 28.738 -0.003 0.000 0.898 45 Q HN 0.650 nan 8.270 nan 0.000 0.430 46 A N 1.110 123.926 122.820 -0.007 0.000 1.902 46 A HA -0.130 4.192 4.320 0.004 0.000 0.217 46 A C 2.246 179.825 177.584 -0.009 0.000 1.181 46 A CA 1.060 53.091 52.037 -0.010 0.000 0.623 46 A CB -0.744 18.248 19.000 -0.013 0.000 0.818 46 A HN 0.303 nan 8.150 nan 0.000 0.443 47 L N -0.563 120.656 121.223 -0.005 0.000 2.201 47 L HA -0.137 4.206 4.340 0.004 0.000 0.212 47 L C 2.363 179.232 176.870 -0.003 0.000 1.105 47 L CA 0.654 55.492 54.840 -0.003 0.000 0.775 47 L CB -0.394 41.665 42.059 0.001 0.000 0.913 47 L HN 0.396 nan 8.230 nan 0.000 0.440 48 L N -0.929 120.292 121.223 -0.003 0.000 2.191 48 L HA -0.224 4.118 4.340 0.004 0.000 0.212 48 L C 2.395 179.262 176.870 -0.006 0.000 1.103 48 L CA 1.197 56.035 54.840 -0.003 0.000 0.769 48 L CB -0.329 41.728 42.059 -0.002 0.000 0.908 48 L HN 0.370 nan 8.230 nan 0.000 0.438 49 M N -1.367 118.228 119.600 -0.008 0.000 2.558 49 M HA -0.005 4.478 4.480 0.004 0.000 0.255 49 M C 1.101 177.390 176.300 -0.018 0.000 1.113 49 M CA 0.162 55.455 55.300 -0.012 0.000 1.097 49 M CB 0.009 32.601 32.600 -0.012 0.000 1.426 49 M HN 0.084 nan 8.290 nan 0.000 0.488 50 S N 1.039 116.729 115.700 -0.016 0.000 2.548 50 S HA 0.036 4.508 4.470 0.004 0.000 0.277 50 S C 0.501 175.087 174.600 -0.023 0.000 1.315 50 S CA -0.454 57.732 58.200 -0.023 0.000 1.050 50 S CB 0.571 63.763 63.200 -0.013 0.000 0.918 50 S HN 0.254 nan 8.310 nan 0.000 0.497 51 D N 2.918 123.292 120.400 -0.043 0.000 2.342 51 D HA 0.207 4.849 4.640 0.004 0.000 0.221 51 D C 0.747 177.032 176.300 -0.026 0.000 1.101 51 D CA 0.101 54.076 54.000 -0.040 0.000 0.837 51 D CB 0.194 40.954 40.800 -0.067 0.000 0.938 51 D HN 0.634 nan 8.370 nan 0.000 0.508 52 A N 1.037 123.852 122.820 -0.008 0.000 2.448 52 A HA -0.018 4.305 4.320 0.004 0.000 0.239 52 A C 1.182 178.819 177.584 0.089 0.000 1.080 52 A CA -0.010 52.066 52.037 0.064 0.000 0.779 52 A CB 0.603 19.651 19.000 0.080 0.000 1.026 52 A HN -0.048 nan 8.150 nan 0.000 0.499 53 D N -0.259 120.228 120.400 0.145 0.000 2.144 53 D HA -0.016 4.626 4.640 0.004 0.000 0.200 53 D C 0.282 176.620 176.300 0.063 0.000 0.978 53 D CA 1.498 55.557 54.000 0.099 0.000 0.833 53 D CB -0.107 40.754 40.800 0.102 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.470 54 V N 0.710 120.664 119.914 0.067 0.000 2.656 54 V HA 0.326 4.448 4.120 0.004 0.000 0.307 54 V C -0.319 175.802 176.094 0.044 0.000 1.051 54 V CA -0.789 61.538 62.300 0.045 0.000 0.893 54 V CB 2.514 34.359 31.823 0.037 0.000 0.999 54 V HN -0.149 nan 8.190 nan 0.000 0.426 55 K N 4.188 124.606 120.400 0.030 0.000 2.545 55 K HA 0.649 4.971 4.320 0.004 0.000 0.252 55 K C -1.617 174.994 176.600 0.018 0.000 0.948 55 K CA -0.662 55.639 56.287 0.024 0.000 0.827 55 K CB 2.352 34.863 32.500 0.019 0.000 1.128 55 K HN 0.455 nan 8.250 nan 0.000 0.429 56 L N 2.775 124.009 121.223 0.018 0.000 2.343 56 L HA 0.363 4.706 4.340 0.004 0.000 0.278 56 L C -1.216 175.660 176.870 0.011 0.000 0.996 56 L CA -0.379 54.469 54.840 0.013 0.000 0.831 56 L CB 1.381 43.448 42.059 0.014 0.000 1.232 56 L HN 0.478 nan 8.230 nan 0.000 0.413 57 D N 3.861 124.266 120.400 0.008 0.000 2.280 57 D HA 0.458 5.100 4.640 0.004 0.000 0.243 57 D C -0.515 175.788 176.300 0.005 0.000 1.129 57 D CA -0.053 53.951 54.000 0.005 0.000 0.848 57 D CB 1.220 42.022 40.800 0.004 0.000 1.107 57 D HN 0.387 nan 8.370 nan 0.000 0.471 58 V N 0.441 120.357 119.914 0.004 0.000 3.103 58 V HA 0.878 5.000 4.120 0.004 0.000 0.318 58 V C 1.021 177.116 176.094 0.002 0.000 1.114 58 V CA -0.402 61.901 62.300 0.004 0.000 1.020 58 V CB 1.173 32.999 31.823 0.004 0.000 1.085 58 V HN 0.773 nan 8.190 nan 0.000 0.446 59 G N 1.398 110.199 108.800 0.002 0.000 2.305 59 G HA2 -0.251 3.711 3.960 0.004 0.000 0.287 59 G HA3 -0.251 3.711 3.960 0.004 0.000 0.287 59 G C 0.733 175.634 174.900 0.001 0.000 1.036 59 G CA 0.934 46.035 45.100 0.001 0.000 0.887 59 G HN 0.936 nan 8.290 nan 0.000 0.505 60 R N -0.544 119.957 120.500 0.001 0.000 2.092 60 R HA -0.044 4.298 4.340 0.004 0.000 0.231 60 R C 1.862 178.163 176.300 0.001 0.000 1.119 60 R CA 1.488 57.589 56.100 0.001 0.000 0.970 60 R CB -0.162 30.138 30.300 0.001 0.000 0.864 60 R HN 0.441 nan 8.270 nan 0.000 0.440 61 D N 0.366 120.767 120.400 0.001 0.000 2.091 61 D HA -0.096 4.547 4.640 0.004 0.000 0.199 61 D C 2.070 178.371 176.300 0.001 0.000 0.980 61 D CA 1.811 55.811 54.000 0.001 0.000 0.831 61 D CB -0.209 40.591 40.800 0.001 0.000 0.987 61 D HN 0.185 nan 8.370 nan 0.000 0.460 62 S N 0.023 115.723 115.700 0.001 0.000 2.423 62 S HA -0.127 4.345 4.470 0.004 0.000 0.231 62 S C 2.002 176.602 174.600 0.001 0.000 1.014 62 S CA 1.848 60.049 58.200 0.001 0.000 0.965 62 S CB -0.451 62.750 63.200 0.001 0.000 0.785 62 S HN 0.366 nan 8.310 nan 0.000 0.495 63 T N -2.005 112.549 114.554 0.000 0.000 2.969 63 T HA 0.327 4.679 4.350 0.004 0.000 0.250 63 T C 0.643 175.343 174.700 0.000 0.000 1.021 63 T CA -0.070 62.030 62.100 0.000 0.000 1.003 63 T CB -0.297 68.571 68.868 -0.000 0.000 1.040 63 T HN 0.373 nan 8.240 nan 0.000 0.492 64 R N 0.894 121.394 120.500 0.000 0.000 3.651 64 R HA -0.131 4.211 4.340 0.004 0.000 0.292 64 R C 1.052 177.352 176.300 -0.000 0.000 1.161 64 R CA 0.415 56.515 56.100 0.000 0.000 0.787 64 R CB -2.379 27.922 30.300 0.000 0.000 1.249 64 R HN 0.980 nan 8.270 nan 0.000 0.476 65 G N -0.333 108.467 108.800 -0.000 0.000 2.160 65 G HA2 -0.303 3.659 3.960 0.004 0.000 0.251 65 G HA3 -0.303 3.659 3.960 0.004 0.000 0.251 65 G C 0.332 175.231 174.900 -0.002 0.000 1.008 65 G CA 0.355 45.455 45.100 -0.001 0.000 0.724 65 G HN 0.368 nan 8.290 nan 0.000 0.514 66 L N -0.263 120.959 121.223 -0.002 0.000 2.959 66 L HA 0.519 4.861 4.340 0.004 0.000 0.259 66 L C 1.390 178.258 176.870 -0.004 0.000 1.185 66 L CA 0.126 54.965 54.840 -0.003 0.000 0.998 66 L CB 0.066 42.124 42.059 -0.001 0.000 1.337 66 L HN 1.110 nan 8.230 nan 0.000 0.555 67 G N 0.420 109.217 108.800 -0.004 0.000 2.756 67 G HA2 -0.117 3.845 3.960 0.004 0.000 0.678 67 G HA3 -0.117 3.845 3.960 0.004 0.000 0.678 67 G C 0.311 175.208 174.900 -0.004 0.000 1.349 67 G CA -0.288 44.809 45.100 -0.006 0.000 0.847 67 G HN 0.144 nan 8.290 nan 0.000 0.548 68 A N -0.071 122.746 122.820 -0.004 0.000 2.251 68 A HA 0.599 4.922 4.320 0.004 0.000 0.209 68 A C 2.419 180.002 177.584 -0.001 0.000 1.187 68 A CA 1.623 53.659 52.037 -0.002 0.000 0.823 68 A CB -0.754 18.244 19.000 -0.003 0.000 0.846 68 A HN 2.956 nan 8.150 nan 0.000 0.486 69 G N -1.330 107.469 108.800 -0.001 0.000 2.356 69 G HA2 0.073 4.035 3.960 0.004 0.000 0.296 69 G HA3 0.073 4.035 3.960 0.004 0.000 0.296 69 G C 1.016 175.917 174.900 0.003 0.000 1.022 69 G CA 0.912 46.013 45.100 0.002 0.000 0.961 69 G HN 2.101 nan 8.290 nan 0.000 0.510 70 A N -1.534 121.287 122.820 0.001 0.000 2.847 70 A HA -0.204 4.118 4.320 0.004 0.000 0.263 70 A C 0.688 178.274 177.584 0.002 0.000 1.391 70 A CA 1.909 53.947 52.037 0.002 0.000 0.866 70 A CB -1.492 17.512 19.000 0.007 0.000 1.057 70 A HN 1.666 nan 8.150 nan 0.000 0.673 71 D N -1.095 119.306 120.400 0.001 0.000 2.443 71 D HA 0.509 5.151 4.640 0.004 0.000 0.221 71 D C -1.217 175.083 176.300 -0.000 0.000 1.097 71 D CA -2.105 51.896 54.000 0.001 0.000 0.865 71 D CB 1.050 41.852 40.800 0.002 0.000 1.034 71 D HN 0.140 nan 8.370 nan 0.000 0.511 72 P HA -0.113 nan 4.420 nan 0.000 0.219 72 P C 1.004 178.303 177.300 -0.001 0.000 1.146 72 P CA 0.697 63.797 63.100 -0.001 0.000 0.808 72 P CB 0.540 32.239 31.700 -0.002 0.000 0.779 73 E N -0.429 119.771 120.200 -0.000 0.000 2.106 73 E HA -0.112 4.240 4.350 0.004 0.000 0.192 73 E C 1.863 178.463 176.600 0.000 0.000 0.984 73 E CA 0.826 57.226 56.400 -0.000 0.000 0.806 73 E CB -1.122 28.578 29.700 0.000 0.000 0.750 73 E HN -0.058 nan 8.360 nan 0.000 0.458 74 V N -0.097 119.817 119.914 0.000 0.000 2.295 74 V HA -0.197 3.925 4.120 0.004 0.000 0.246 74 V C 2.262 178.356 176.094 0.000 0.000 1.049 74 V CA 1.933 64.233 62.300 0.000 0.000 1.024 74 V CB -1.068 30.755 31.823 0.000 0.000 0.648 74 V HN 0.462 nan 8.190 nan 0.000 0.447 75 G N -0.441 108.358 108.800 -0.000 0.000 2.418 75 G HA2 -0.305 3.657 3.960 0.004 0.000 0.217 75 G HA3 -0.305 3.657 3.960 0.004 0.000 0.217 75 G C 1.725 176.625 174.900 0.000 0.000 1.158 75 G CA 0.987 46.086 45.100 -0.000 0.000 0.771 75 G HN 0.429 nan 8.290 nan 0.000 0.545 76 R N 0.329 120.829 120.500 0.000 0.000 2.073 76 R HA -0.084 4.258 4.340 0.004 0.000 0.234 76 R C 2.471 178.771 176.300 0.001 0.000 1.134 76 R CA 1.796 57.896 56.100 0.000 0.000 0.952 76 R CB -0.206 30.094 30.300 -0.000 0.000 0.850 76 R HN 0.264 nan 8.270 nan 0.000 0.433 77 K N 0.406 120.806 120.400 0.000 0.000 2.097 77 K HA 0.003 4.326 4.320 0.004 0.000 0.205 77 K C 1.762 178.362 176.600 0.001 0.000 1.050 77 K CA 1.517 57.805 56.287 0.001 0.000 0.938 77 K CB -0.299 32.202 32.500 0.000 0.000 0.718 77 K HN 0.275 nan 8.250 nan 0.000 0.442 78 A N 0.561 123.382 122.820 0.001 0.000 1.883 78 A HA -0.090 4.232 4.320 0.004 0.000 0.217 78 A C 2.378 179.964 177.584 0.002 0.000 1.186 78 A CA 2.136 54.174 52.037 0.002 0.000 0.624 78 A CB -1.090 17.911 19.000 0.001 0.000 0.822 78 A HN 0.416 nan 8.150 nan 0.000 0.444 79 A N -0.787 122.035 122.820 0.003 0.000 1.898 79 A HA -0.098 4.224 4.320 0.004 0.000 0.216 79 A C 1.981 179.566 177.584 0.003 0.000 1.181 79 A CA 1.537 53.576 52.037 0.004 0.000 0.620 79 A CB -0.419 18.584 19.000 0.004 0.000 0.819 79 A HN 0.449 nan 8.150 nan 0.000 0.442 80 E N 0.525 120.726 120.200 0.002 0.000 2.058 80 E HA -0.200 4.152 4.350 0.004 0.000 0.194 80 E C 1.526 178.126 176.600 0.001 0.000 0.997 80 E CA 1.474 57.874 56.400 0.001 0.000 0.801 80 E CB -0.462 29.238 29.700 0.000 0.000 0.746 80 E HN 0.534 nan 8.360 nan 0.000 0.450 81 D N 0.292 120.692 120.400 0.001 0.000 2.190 81 D HA -0.136 4.506 4.640 0.004 0.000 0.200 81 D C 1.233 177.534 176.300 0.002 0.000 0.992 81 D CA 1.354 55.355 54.000 0.001 0.000 0.854 81 D CB -0.092 40.709 40.800 0.001 0.000 0.936 81 D HN 0.156 nan 8.370 nan 0.000 0.462 82 A N 0.447 123.268 122.820 0.002 0.000 2.460 82 A HA 0.049 4.371 4.320 0.004 0.000 0.258 82 A C 1.760 179.346 177.584 0.003 0.000 1.300 82 A CA -0.084 51.955 52.037 0.003 0.000 0.913 82 A CB -0.287 18.716 19.000 0.004 0.000 1.031 82 A HN 0.242 nan 8.150 nan 0.000 0.512 83 K N -0.113 120.288 120.400 0.002 0.000 2.097 83 K HA -0.183 4.140 4.320 0.004 0.000 0.206 83 K C 0.546 177.147 176.600 0.001 0.000 1.049 83 K CA 1.727 58.015 56.287 0.002 0.000 0.933 83 K CB -0.231 32.270 32.500 0.001 0.000 0.717 83 K HN 0.193 nan 8.250 nan 0.000 0.442 84 D N 1.228 121.628 120.400 0.001 0.000 2.117 84 D HA -0.143 4.500 4.640 0.004 0.000 0.198 84 D C 1.894 178.195 176.300 0.001 0.000 0.982 84 D CA 1.139 55.139 54.000 0.001 0.000 0.828 84 D CB -0.093 40.708 40.800 0.000 0.000 0.967 84 D HN 0.458 nan 8.370 nan 0.000 0.464 85 E N 0.356 120.558 120.200 0.002 0.000 2.051 85 E HA -0.135 4.217 4.350 0.004 0.000 0.192 85 E C 2.279 178.881 176.600 0.004 0.000 0.991 85 E CA 0.713 57.115 56.400 0.003 0.000 0.799 85 E CB -0.071 29.631 29.700 0.004 0.000 0.748 85 E HN 0.201 nan 8.360 nan 0.000 0.449 86 I N 0.834 121.407 120.570 0.005 0.000 2.208 86 I HA -0.287 3.886 4.170 0.004 0.000 0.245 86 I C 2.624 178.743 176.117 0.004 0.000 1.097 86 I CA 1.542 62.845 61.300 0.006 0.000 1.363 86 I CB -0.342 37.663 38.000 0.007 0.000 1.051 86 I HN 0.276 nan 8.210 nan 0.000 0.413 87 E N 0.982 121.183 120.200 0.002 0.000 2.077 87 E HA -0.282 4.071 4.350 0.004 0.000 0.193 87 E C 2.180 178.779 176.600 -0.001 0.000 0.989 87 E CA 1.167 57.567 56.400 -0.000 0.000 0.800 87 E CB -0.040 29.659 29.700 -0.001 0.000 0.746 87 E HN 0.312 nan 8.360 nan 0.000 0.452 88 E N 0.582 120.782 120.200 -0.001 0.000 2.153 88 E HA -0.164 4.188 4.350 0.004 0.000 0.194 88 E C 2.142 178.741 176.600 -0.002 0.000 0.988 88 E CA 0.749 57.148 56.400 -0.002 0.000 0.811 88 E CB -0.033 29.666 29.700 -0.001 0.000 0.746 88 E HN 0.411 nan 8.360 nan 0.000 0.466 89 L N 0.009 121.233 121.223 0.001 0.000 2.156 89 L HA -0.094 4.248 4.340 0.004 0.000 0.208 89 L C 2.507 179.375 176.870 -0.002 0.000 1.095 89 L CA 0.563 55.404 54.840 0.001 0.000 0.770 89 L CB -0.215 41.848 42.059 0.007 0.000 0.914 89 L HN 0.115 nan 8.230 nan 0.000 0.439 90 L N -0.944 120.278 121.223 -0.002 0.000 2.249 90 L HA 0.018 4.360 4.340 0.004 0.000 0.207 90 L C 1.081 177.943 176.870 -0.012 0.000 1.090 90 L CA -0.024 54.813 54.840 -0.005 0.000 0.802 90 L CB -0.211 41.847 42.059 -0.002 0.000 0.947 90 L HN 0.092 nan 8.230 nan 0.000 0.453 91 R N 0.694 121.187 120.500 -0.011 0.000 2.481 91 R HA 0.037 4.379 4.340 0.004 0.000 0.291 91 R C 1.076 177.364 176.300 -0.021 0.000 0.934 91 R CA 1.086 57.178 56.100 -0.014 0.000 1.116 91 R CB -0.085 30.208 30.300 -0.011 0.000 0.895 91 R HN 0.414 nan 8.270 nan 0.000 0.410 92 G N 1.122 109.907 108.800 -0.026 0.000 2.195 92 G HA2 -0.252 3.711 3.960 0.004 0.000 0.224 92 G HA3 -0.252 3.711 3.960 0.004 0.000 0.224 92 G C 0.047 174.914 174.900 -0.054 0.000 0.990 92 G CA -0.209 44.869 45.100 -0.037 0.000 0.639 92 G HN 0.861 nan 8.290 nan 0.000 0.514 93 A N 0.385 123.175 122.820 -0.049 0.000 2.363 93 A HA 0.614 4.936 4.320 0.004 0.000 0.270 93 A C 0.988 178.522 177.584 -0.083 0.000 1.121 93 A CA 0.542 52.539 52.037 -0.066 0.000 0.800 93 A CB 0.425 19.400 19.000 -0.041 0.000 1.052 93 A HN 0.168 nan 8.150 nan 0.000 0.493 94 D N 0.952 121.255 120.400 -0.161 0.000 2.271 94 D HA 0.066 4.709 4.640 0.004 0.000 0.206 94 D C 0.198 176.455 176.300 -0.072 0.000 0.967 94 D CA 1.180 55.048 54.000 -0.220 0.000 0.867 94 D CB 0.258 40.660 40.800 -0.663 0.000 0.960 94 D HN 0.605 nan 8.370 nan 0.000 0.509 95 M N 1.026 120.587 119.600 -0.065 0.000 2.324 95 M HA 0.286 4.768 4.480 0.004 0.000 0.288 95 M C -2.219 174.086 176.300 0.009 0.000 1.097 95 M CA -0.472 54.845 55.300 0.027 0.000 0.928 95 M CB 2.896 35.575 32.600 0.132 0.000 1.648 95 M HN -0.409 nan 8.290 nan 0.000 0.460 96 V N 4.837 124.720 119.914 -0.051 0.000 2.531 96 V HA 0.545 4.667 4.120 0.004 0.000 0.301 96 V C -1.164 174.875 176.094 -0.092 0.000 1.034 96 V CA -0.507 61.791 62.300 -0.005 0.000 0.865 96 V CB 1.850 33.669 31.823 -0.006 0.000 0.995 96 V HN 0.710 nan 8.190 nan 0.000 0.424 97 F N 3.285 123.240 119.950 0.009 0.000 2.421 97 F HA 0.650 5.179 4.527 0.003 0.000 0.337 97 F C 0.164 175.978 175.800 0.023 0.000 1.105 97 F CA -0.702 57.310 58.000 0.020 0.000 1.049 97 F CB 1.959 40.976 39.000 0.027 0.000 1.139 97 F HN 0.169 nan 8.300 nan 0.000 0.479 98 V N 2.361 122.378 119.914 0.172 0.000 2.376 98 V HA 0.438 4.560 4.120 0.004 0.000 0.287 98 V C -0.304 175.860 176.094 0.117 0.000 1.015 98 V CA -0.733 61.635 62.300 0.113 0.000 0.834 98 V CB 1.430 33.285 31.823 0.055 0.000 1.001 98 V HN 0.849 nan 8.190 nan 0.000 0.428 99 T N 1.832 116.453 114.554 0.112 0.000 2.885 99 T HA 0.952 5.305 4.350 0.004 0.000 0.285 99 T C -0.395 174.337 174.700 0.054 0.000 1.019 99 T CA -0.420 61.733 62.100 0.088 0.000 1.010 99 T CB 2.280 71.204 68.868 0.093 0.000 1.022 99 T HN 1.289 nan 8.240 nan 0.000 0.466 100 A N 1.065 123.907 122.820 0.037 0.000 2.599 100 A HA 0.805 5.128 4.320 0.004 0.000 0.294 100 A C -0.155 177.432 177.584 0.006 0.000 1.055 100 A CA -0.654 51.393 52.037 0.017 0.000 0.683 100 A CB 0.854 19.861 19.000 0.013 0.000 1.278 100 A HN 1.410 nan 8.150 nan 0.000 0.412 101 G N 1.148 109.943 108.800 -0.008 0.000 2.333 101 G HA2 0.514 4.476 3.960 0.004 0.000 0.290 101 G HA3 0.514 4.476 3.960 0.004 0.000 0.290 101 G C -0.340 174.548 174.900 -0.021 0.000 1.150 101 G CA -0.232 44.857 45.100 -0.018 0.000 0.895 101 G HN 0.564 nan 8.290 nan 0.000 0.444 102 E N 0.767 120.953 120.200 -0.023 0.000 2.366 102 E HA 0.447 4.799 4.350 0.004 0.000 0.266 102 E C 1.059 177.645 176.600 -0.024 0.000 1.051 102 E CA 0.869 57.256 56.400 -0.022 0.000 0.884 102 E CB 1.760 31.445 29.700 -0.024 0.000 1.006 102 E HN 0.787 nan 8.360 nan 0.000 0.417 103 G N 1.825 110.614 108.800 -0.017 0.000 2.617 103 G HA2 -0.169 3.793 3.960 0.004 0.000 0.197 103 G HA3 -0.169 3.793 3.960 0.004 0.000 0.197 103 G C 0.611 175.507 174.900 -0.006 0.000 1.017 103 G CA -0.125 44.969 45.100 -0.011 0.000 0.713 103 G HN 0.749 nan 8.290 nan 0.000 0.481 104 G N -0.321 108.472 108.800 -0.011 0.000 2.510 104 G HA2 0.558 4.520 3.960 0.004 0.000 0.280 104 G HA3 0.558 4.520 3.960 0.004 0.000 0.280 104 G C 1.201 176.097 174.900 -0.007 0.000 1.386 104 G CA 0.438 45.532 45.100 -0.010 0.000 1.047 104 G HN 1.141 nan 8.290 nan 0.000 0.527 105 G N -1.819 106.977 108.800 -0.007 0.000 2.490 105 G HA2 0.066 4.028 3.960 0.004 0.000 0.211 105 G HA3 0.066 4.028 3.960 0.004 0.000 0.211 105 G C 1.627 176.525 174.900 -0.005 0.000 1.159 105 G CA 1.444 46.541 45.100 -0.004 0.000 0.819 105 G HN 0.550 nan 8.290 nan 0.000 0.539 106 T N 0.974 115.524 114.554 -0.006 0.000 2.732 106 T HA 0.027 4.379 4.350 0.004 0.000 0.261 106 T C 2.467 177.166 174.700 -0.003 0.000 1.040 106 T CA 1.451 63.548 62.100 -0.005 0.000 1.145 106 T CB -0.502 68.362 68.868 -0.006 0.000 0.866 106 T HN 0.290 nan 8.240 nan 0.000 0.427 107 G N 1.260 110.056 108.800 -0.006 0.000 2.414 107 G HA2 -0.181 3.781 3.960 0.004 0.000 0.215 107 G HA3 -0.181 3.781 3.960 0.004 0.000 0.215 107 G C 1.740 176.639 174.900 -0.002 0.000 1.188 107 G CA 1.410 46.508 45.100 -0.003 0.000 0.783 107 G HN 0.437 nan 8.290 nan 0.000 0.537 108 T N 1.075 115.626 114.554 -0.005 0.000 2.624 108 T HA -0.139 4.213 4.350 0.004 0.000 0.268 108 T C 2.429 177.127 174.700 -0.003 0.000 1.041 108 T CA 1.826 63.923 62.100 -0.005 0.000 1.159 108 T CB -0.727 68.137 68.868 -0.006 0.000 0.863 108 T HN 0.369 nan 8.240 nan 0.000 0.434 109 G N 0.272 109.071 108.800 -0.002 0.000 2.408 109 G HA2 0.118 4.081 3.960 0.004 0.000 0.215 109 G HA3 0.118 4.081 3.960 0.004 0.000 0.215 109 G C 1.647 176.547 174.900 0.001 0.000 1.156 109 G CA 0.818 45.917 45.100 -0.001 0.000 0.793 109 G HN 0.588 nan 8.290 nan 0.000 0.535 110 G N 0.695 109.496 108.800 0.002 0.000 2.492 110 G HA2 0.232 4.194 3.960 0.004 0.000 0.214 110 G HA3 0.232 4.194 3.960 0.004 0.000 0.214 110 G C 1.971 176.875 174.900 0.006 0.000 1.147 110 G CA 1.231 46.333 45.100 0.004 0.000 0.809 110 G HN 0.532 nan 8.290 nan 0.000 0.533 111 A N 1.867 124.692 122.820 0.007 0.000 1.908 111 A HA 0.011 4.333 4.320 0.004 0.000 0.218 111 A C 0.652 178.240 177.584 0.007 0.000 1.181 111 A CA 1.974 54.017 52.037 0.011 0.000 0.627 111 A CB -1.155 17.853 19.000 0.012 0.000 0.818 111 A HN 0.371 nan 8.150 nan 0.000 0.445 112 P HA -0.059 nan 4.420 nan 0.000 0.220 112 P C 1.518 178.818 177.300 -0.000 0.000 1.148 112 P CA 0.973 64.073 63.100 -0.000 0.000 0.803 112 P CB -0.120 31.579 31.700 -0.002 0.000 0.782 113 V N -0.449 119.466 119.914 0.001 0.000 2.307 113 V HA -0.183 3.939 4.120 0.004 0.000 0.245 113 V C 2.483 178.579 176.094 0.002 0.000 1.045 113 V CA 1.687 63.987 62.300 0.001 0.000 1.024 113 V CB -1.212 30.612 31.823 0.002 0.000 0.651 113 V HN -0.035 nan 8.190 nan 0.000 0.449 114 V N 0.513 120.431 119.914 0.006 0.000 2.295 114 V HA -0.255 3.867 4.120 0.004 0.000 0.246 114 V C 2.746 178.842 176.094 0.004 0.000 1.049 114 V CA 2.064 64.369 62.300 0.008 0.000 1.024 114 V CB -1.283 30.550 31.823 0.016 0.000 0.648 114 V HN 0.543 nan 8.190 nan 0.000 0.447 115 A N -0.111 122.709 122.820 0.002 0.000 1.883 115 A HA -0.228 4.094 4.320 0.004 0.000 0.217 115 A C 2.493 180.070 177.584 -0.011 0.000 1.186 115 A CA 2.369 54.402 52.037 -0.007 0.000 0.624 115 A CB -0.859 18.136 19.000 -0.009 0.000 0.822 115 A HN 0.508 nan 8.150 nan 0.000 0.444 116 S N -0.171 115.525 115.700 -0.008 0.000 2.370 116 S HA -0.151 4.322 4.470 0.004 0.000 0.226 116 S C 1.791 176.386 174.600 -0.007 0.000 1.033 116 S CA 1.583 59.778 58.200 -0.008 0.000 1.011 116 S CB -0.528 62.668 63.200 -0.006 0.000 0.852 116 S HN 0.537 nan 8.310 nan 0.000 0.457 117 I N 1.561 122.128 120.570 -0.005 0.000 2.179 117 I HA -0.216 3.957 4.170 0.004 0.000 0.242 117 I C 2.708 178.821 176.117 -0.006 0.000 1.088 117 I CA 1.088 62.385 61.300 -0.004 0.000 1.357 117 I CB -0.521 37.478 38.000 -0.001 0.000 1.051 117 I HN 0.270 nan 8.210 nan 0.000 0.409 118 A N 0.607 123.422 122.820 -0.007 0.000 1.883 118 A HA -0.261 4.061 4.320 0.004 0.000 0.217 118 A C 2.440 180.017 177.584 -0.013 0.000 1.186 118 A CA 1.849 53.880 52.037 -0.011 0.000 0.624 118 A CB -0.663 18.328 19.000 -0.015 0.000 0.822 118 A HN 0.315 nan 8.150 nan 0.000 0.444 119 R N -0.444 120.047 120.500 -0.016 0.000 2.092 119 R HA -0.118 4.224 4.340 0.004 0.000 0.231 119 R C 2.328 178.621 176.300 -0.011 0.000 1.119 119 R CA 1.655 57.745 56.100 -0.017 0.000 0.970 119 R CB -0.211 30.077 30.300 -0.020 0.000 0.864 119 R HN 0.602 nan 8.270 nan 0.000 0.440 120 K N 0.633 121.028 120.400 -0.009 0.000 2.063 120 K HA -0.141 4.181 4.320 0.004 0.000 0.208 120 K C 1.850 178.447 176.600 -0.006 0.000 1.048 120 K CA 1.342 57.625 56.287 -0.007 0.000 0.928 120 K CB -0.098 32.398 32.500 -0.006 0.000 0.713 120 K HN 0.202 nan 8.250 nan 0.000 0.442 121 L N -0.323 120.897 121.223 -0.005 0.000 2.456 121 L HA -0.020 4.322 4.340 0.004 0.000 0.224 121 L C 1.335 178.204 176.870 -0.001 0.000 1.148 121 L CA 0.847 55.684 54.840 -0.004 0.000 0.825 121 L CB -0.210 41.845 42.059 -0.006 0.000 0.937 121 L HN 0.678 nan 8.230 nan 0.000 0.450 122 G N -0.516 108.284 108.800 0.000 0.000 2.157 122 G HA2 -0.259 3.703 3.960 0.004 0.000 0.248 122 G HA3 -0.259 3.703 3.960 0.004 0.000 0.248 122 G C 0.382 175.294 174.900 0.020 0.000 0.979 122 G CA -0.043 45.062 45.100 0.007 0.000 0.650 122 G HN 0.523 nan 8.290 nan 0.000 0.529 123 A N -0.010 122.818 122.820 0.013 0.000 2.462 123 A HA 0.629 4.952 4.320 0.004 0.000 0.243 123 A C 0.696 178.294 177.584 0.023 0.000 1.076 123 A CA 0.148 52.200 52.037 0.026 0.000 0.773 123 A CB 0.526 19.526 19.000 0.000 0.000 1.010 123 A HN 1.593 nan 8.150 nan 0.000 0.493 124 L N 2.726 123.992 121.223 0.072 0.000 2.562 124 L HA 0.235 4.577 4.340 0.004 0.000 0.271 124 L C 0.163 176.986 176.870 -0.079 0.000 1.167 124 L CA 1.315 56.162 54.840 0.011 0.000 0.917 124 L CB -0.097 42.006 42.059 0.074 0.000 1.187 124 L HN 0.596 nan 8.230 nan 0.000 0.482 125 T N 5.375 119.862 114.554 -0.110 0.000 2.788 125 T HA 0.512 4.864 4.350 0.004 0.000 0.296 125 T C -0.525 174.060 174.700 -0.193 0.000 1.009 125 T CA -0.395 61.621 62.100 -0.140 0.000 0.949 125 T CB 0.915 69.737 68.868 -0.076 0.000 0.946 125 T HN 0.326 nan 8.240 nan 0.000 0.453 126 V N 3.121 122.839 119.914 -0.327 0.000 2.378 126 V HA 0.685 4.807 4.120 0.004 0.000 0.288 126 V C 0.773 176.776 176.094 -0.152 0.000 1.016 126 V CA -0.882 61.224 62.300 -0.323 0.000 0.840 126 V CB 1.664 33.093 31.823 -0.658 0.000 0.994 126 V HN 0.961 nan 8.190 nan 0.000 0.431 127 G N 3.292 112.065 108.800 -0.045 0.000 2.377 127 G HA2 0.576 4.538 3.960 0.004 0.000 0.299 127 G HA3 0.576 4.538 3.960 0.004 0.000 0.299 127 G C -0.859 174.086 174.900 0.075 0.000 1.150 127 G CA -0.360 44.756 45.100 0.027 0.000 0.847 127 G HN 0.614 nan 8.290 nan 0.000 0.501 128 V N 2.654 122.636 119.914 0.114 0.000 2.462 128 V HA 0.535 4.658 4.120 0.004 0.000 0.288 128 V C -0.033 176.104 176.094 0.072 0.000 1.020 128 V CA -0.679 61.688 62.300 0.112 0.000 0.857 128 V CB 0.892 32.815 31.823 0.167 0.000 1.013 128 V HN 0.938 nan 8.190 nan 0.000 0.431 129 V N 1.530 121.469 119.914 0.041 0.000 3.078 129 V HA 0.951 5.073 4.120 0.004 0.000 0.311 129 V C -0.049 176.043 176.094 -0.004 0.000 1.138 129 V CA -0.513 61.798 62.300 0.019 0.000 1.007 129 V CB 2.293 34.122 31.823 0.011 0.000 1.045 129 V HN 0.816 nan 8.190 nan 0.000 0.432 130 T N 0.691 115.232 114.554 -0.022 0.000 2.902 130 T HA 0.653 5.005 4.350 0.004 0.000 0.283 130 T C -0.115 174.537 174.700 -0.079 0.000 1.009 130 T CA -0.773 61.291 62.100 -0.061 0.000 1.051 130 T CB 1.328 70.150 68.868 -0.076 0.000 0.999 130 T HN 0.880 nan 8.240 nan 0.000 0.474 131 R N 2.451 122.882 120.500 -0.114 0.000 2.410 131 R HA 0.394 4.737 4.340 0.004 0.000 0.288 131 R C -2.228 173.952 176.300 -0.201 0.000 1.051 131 R CA -1.932 54.093 56.100 -0.125 0.000 1.021 131 R CB 0.599 30.829 30.300 -0.117 0.000 1.032 131 R HN 0.550 nan 8.270 nan 0.000 0.481 132 P HA -0.011 nan 4.420 nan 0.000 0.272 132 P C -0.604 176.507 177.300 -0.315 0.000 1.240 132 P CA -0.031 62.954 63.100 -0.191 0.000 0.791 132 P CB 0.410 32.070 31.700 -0.067 0.000 0.978 133 F N -0.106 119.656 119.950 -0.313 0.000 2.518 133 F HA 0.010 4.538 4.527 0.002 0.000 0.359 133 F C 2.241 177.744 175.800 -0.495 0.000 1.118 133 F CA 0.529 58.193 58.000 -0.560 0.000 1.287 133 F CB -0.353 37.848 39.000 -1.332 0.000 1.132 133 F HN 0.251 nan 8.300 nan 0.000 0.587 134 S N 2.146 117.772 115.700 -0.122 0.000 2.387 134 S HA -0.257 4.215 4.470 0.004 0.000 0.230 134 S C 1.843 176.441 174.600 -0.002 0.000 1.035 134 S CA 1.645 59.818 58.200 -0.044 0.000 1.014 134 S CB -0.594 62.619 63.200 0.022 0.000 0.836 134 S HN 0.696 nan 8.310 nan 0.000 0.466 135 F N 2.048 122.066 119.950 0.114 0.000 2.408 135 F HA 0.087 4.616 4.527 0.003 0.000 0.300 135 F C 1.537 177.387 175.800 0.083 0.000 1.090 135 F CA 0.475 58.514 58.000 0.065 0.000 1.427 135 F CB -0.987 38.017 39.000 0.006 0.000 1.070 135 F HN 0.170 nan 8.300 nan 0.000 0.549 136 E N 0.889 121.104 120.200 0.025 0.000 2.427 136 E HA 0.293 4.645 4.350 0.004 0.000 0.196 136 E C 1.108 177.773 176.600 0.108 0.000 1.028 136 E CA 0.444 56.928 56.400 0.140 0.000 0.864 136 E CB -0.299 29.445 29.700 0.074 0.000 0.813 136 E HN 0.585 nan 8.360 nan 0.000 0.514 137 G N 1.298 110.144 108.800 0.077 0.000 2.587 137 G HA2 -0.215 3.747 3.960 0.004 0.000 0.686 137 G HA3 -0.215 3.747 3.960 0.004 0.000 0.686 137 G C -0.087 174.834 174.900 0.034 0.000 1.236 137 G CA -0.197 44.940 45.100 0.062 0.000 0.820 137 G HN 0.053 nan 8.290 nan 0.000 0.645 138 K N -0.102 120.316 120.400 0.029 0.000 2.148 138 K HA 0.066 4.388 4.320 0.004 0.000 0.204 138 K C 2.628 179.235 176.600 0.012 0.000 1.050 138 K CA 1.503 57.800 56.287 0.016 0.000 0.942 138 K CB -0.127 32.382 32.500 0.016 0.000 0.724 138 K HN 0.477 nan 8.250 nan 0.000 0.446 139 R N -0.021 120.489 120.500 0.016 0.000 2.081 139 R HA -0.063 4.279 4.340 0.004 0.000 0.235 139 R C 2.356 178.662 176.300 0.009 0.000 1.131 139 R CA 1.533 57.641 56.100 0.013 0.000 0.960 139 R CB -0.103 30.206 30.300 0.016 0.000 0.856 139 R HN 0.161 nan 8.270 nan 0.000 0.436 140 R N -0.261 120.246 120.500 0.013 0.000 2.092 140 R HA -0.017 4.325 4.340 0.004 0.000 0.231 140 R C 2.375 178.671 176.300 -0.007 0.000 1.119 140 R CA 1.421 57.525 56.100 0.007 0.000 0.970 140 R CB -0.102 30.209 30.300 0.017 0.000 0.864 140 R HN 0.117 nan 8.270 nan 0.000 0.440 141 S N 1.067 116.761 115.700 -0.010 0.000 2.368 141 S HA -0.092 4.380 4.470 0.004 0.000 0.225 141 S C 1.518 176.108 174.600 -0.017 0.000 1.030 141 S CA 1.234 59.421 58.200 -0.021 0.000 0.999 141 S CB -0.228 62.960 63.200 -0.020 0.000 0.844 141 S HN 0.329 nan 8.310 nan 0.000 0.459 142 N N 1.456 120.151 118.700 -0.009 0.000 2.142 142 N HA -0.040 4.702 4.740 0.004 0.000 0.186 142 N C 1.842 177.348 175.510 -0.008 0.000 1.023 142 N CA 0.934 53.979 53.050 -0.007 0.000 0.852 142 N CB -0.373 38.112 38.487 -0.003 0.000 0.998 142 N HN 0.503 nan 8.380 nan 0.000 0.424 143 Q N 0.132 119.928 119.800 -0.006 0.000 2.119 143 Q HA 0.049 4.391 4.340 0.004 0.000 0.201 143 Q C 2.036 178.030 176.000 -0.010 0.000 0.972 143 Q CA 1.321 57.121 55.803 -0.006 0.000 0.847 143 Q CB -0.105 28.631 28.738 -0.003 0.000 0.903 143 Q HN 0.381 nan 8.270 nan 0.000 0.433 144 A N 1.081 123.892 122.820 -0.015 0.000 1.877 144 A HA -0.263 4.059 4.320 0.004 0.000 0.216 144 A C 1.932 179.504 177.584 -0.020 0.000 1.186 144 A CA 1.770 53.795 52.037 -0.021 0.000 0.620 144 A CB -0.539 18.442 19.000 -0.032 0.000 0.822 144 A HN 0.306 nan 8.150 nan 0.000 0.443 145 E N 0.702 120.890 120.200 -0.020 0.000 2.070 145 E HA -0.203 4.150 4.350 0.004 0.000 0.197 145 E C 1.789 178.381 176.600 -0.014 0.000 1.004 145 E CA 1.943 58.332 56.400 -0.019 0.000 0.805 145 E CB -0.223 29.466 29.700 -0.018 0.000 0.744 145 E HN 0.618 nan 8.360 nan 0.000 0.451 146 N N -0.430 118.264 118.700 -0.011 0.000 2.171 146 N HA -0.066 4.676 4.740 0.004 0.000 0.184 146 N C 1.814 177.319 175.510 -0.008 0.000 1.021 146 N CA 1.282 54.327 53.050 -0.008 0.000 0.854 146 N CB -0.830 37.653 38.487 -0.006 0.000 0.994 146 N HN 0.321 nan 8.380 nan 0.000 0.426 147 G N 1.188 109.983 108.800 -0.008 0.000 2.432 147 G HA2 -0.153 3.809 3.960 0.004 0.000 0.219 147 G HA3 -0.153 3.809 3.960 0.004 0.000 0.219 147 G C 1.647 176.543 174.900 -0.007 0.000 1.135 147 G CA 0.303 45.398 45.100 -0.007 0.000 0.767 147 G HN 0.256 nan 8.290 nan 0.000 0.550 148 I N 1.012 121.577 120.570 -0.010 0.000 2.286 148 I HA -0.077 4.095 4.170 0.004 0.000 0.245 148 I C 3.254 179.367 176.117 -0.006 0.000 1.104 148 I CA 0.799 62.093 61.300 -0.009 0.000 1.397 148 I CB -0.143 37.849 38.000 -0.014 0.000 1.072 148 I HN 0.232 nan 8.210 nan 0.000 0.417 149 A N 0.839 123.655 122.820 -0.007 0.000 1.883 149 A HA -0.208 4.114 4.320 0.004 0.000 0.217 149 A C 2.536 180.117 177.584 -0.005 0.000 1.186 149 A CA 1.981 54.015 52.037 -0.006 0.000 0.624 149 A CB -0.898 18.098 19.000 -0.006 0.000 0.822 149 A HN 0.428 nan 8.150 nan 0.000 0.444 150 A N -0.618 122.199 122.820 -0.005 0.000 1.883 150 A HA -0.078 4.244 4.320 0.004 0.000 0.217 150 A C 2.129 179.710 177.584 -0.005 0.000 1.186 150 A CA 1.827 53.861 52.037 -0.005 0.000 0.624 150 A CB -0.676 18.322 19.000 -0.004 0.000 0.822 150 A HN 0.686 nan 8.150 nan 0.000 0.444 151 L N -0.331 120.890 121.223 -0.004 0.000 2.141 151 L HA -0.057 4.285 4.340 0.004 0.000 0.209 151 L C 2.378 179.244 176.870 -0.006 0.000 1.094 151 L CA 1.982 56.820 54.840 -0.003 0.000 0.763 151 L CB -0.625 41.434 42.059 -0.001 0.000 0.908 151 L HN 0.444 nan 8.230 nan 0.000 0.437 152 R N -0.417 120.080 120.500 -0.004 0.000 2.096 152 R HA -0.160 4.182 4.340 0.004 0.000 0.235 152 R C 2.055 178.350 176.300 -0.008 0.000 1.127 152 R CA 1.668 57.765 56.100 -0.004 0.000 0.968 152 R CB -0.091 30.209 30.300 -0.000 0.000 0.861 152 R HN 0.523 nan 8.270 nan 0.000 0.440 153 E N -0.611 119.584 120.200 -0.008 0.000 2.204 153 E HA -0.109 4.243 4.350 0.004 0.000 0.195 153 E C 1.570 178.162 176.600 -0.013 0.000 0.990 153 E CA 1.372 57.766 56.400 -0.010 0.000 0.821 153 E CB 0.160 29.856 29.700 -0.008 0.000 0.750 153 E HN 0.271 nan 8.360 nan 0.000 0.477 154 S N -0.323 115.369 115.700 -0.013 0.000 2.524 154 S HA 0.068 4.540 4.470 0.004 0.000 0.216 154 S C 0.559 175.146 174.600 -0.022 0.000 0.987 154 S CA -0.160 58.031 58.200 -0.015 0.000 0.909 154 S CB 0.409 63.602 63.200 -0.011 0.000 0.781 154 S HN 0.169 nan 8.310 nan 0.000 0.521 155 C N 2.179 121.464 119.300 -0.025 0.000 2.391 155 C HA 0.392 4.854 4.460 0.004 0.000 0.339 155 C C 1.536 176.500 174.990 -0.044 0.000 1.205 155 C CA -0.972 58.023 59.018 -0.039 0.000 1.937 155 C CB 1.179 28.897 27.740 -0.037 0.000 2.341 155 C HN 0.438 nan 8.230 nan 0.000 0.516 156 D N 0.750 121.114 120.400 -0.061 0.000 2.084 156 D HA -0.054 4.589 4.640 0.004 0.000 0.194 156 D C 0.426 176.688 176.300 -0.063 0.000 0.990 156 D CA 1.589 55.550 54.000 -0.066 0.000 0.826 156 D CB 0.204 40.954 40.800 -0.084 0.000 0.971 156 D HN 0.561 nan 8.370 nan 0.000 0.453 157 T N 0.532 115.043 114.554 -0.071 0.000 2.881 157 T HA 0.433 4.785 4.350 0.004 0.000 0.290 157 T C -0.885 173.794 174.700 -0.034 0.000 1.000 157 T CA -0.588 61.481 62.100 -0.052 0.000 0.978 157 T CB 2.363 71.194 68.868 -0.062 0.000 0.997 157 T HN -0.136 nan 8.240 nan 0.000 0.443 158 L N 4.842 126.062 121.223 -0.005 0.000 2.318 158 L HA 0.617 4.959 4.340 0.004 0.000 0.277 158 L C -1.011 175.879 176.870 0.033 0.000 1.008 158 L CA -0.528 54.318 54.840 0.011 0.000 0.846 158 L CB 0.395 42.460 42.059 0.009 0.000 1.220 158 L HN 0.636 nan 8.230 nan 0.000 0.423 159 I N 5.725 126.321 120.570 0.044 0.000 2.352 159 I HA 0.297 4.469 4.170 0.004 0.000 0.290 159 I C -0.473 175.668 176.117 0.040 0.000 1.036 159 I CA -0.458 60.876 61.300 0.056 0.000 1.336 159 I CB 1.190 39.234 38.000 0.074 0.000 1.407 159 I HN 0.264 nan 8.210 nan 0.000 0.497 160 V N 8.126 128.057 119.914 0.027 0.000 2.409 160 V HA 0.416 4.538 4.120 0.004 0.000 0.291 160 V C -0.019 176.069 176.094 -0.010 0.000 1.020 160 V CA -0.468 61.834 62.300 0.002 0.000 0.848 160 V CB 1.646 33.462 31.823 -0.011 0.000 0.990 160 V HN 0.466 nan 8.190 nan 0.000 0.430 161 I N 7.815 128.372 120.570 -0.022 0.000 2.328 161 I HA 0.368 4.540 4.170 0.004 0.000 0.287 161 I C -2.304 173.765 176.117 -0.080 0.000 1.012 161 I CA -1.947 59.331 61.300 -0.037 0.000 1.195 161 I CB 2.230 40.216 38.000 -0.024 0.000 1.350 161 I HN 0.425 nan 8.210 nan 0.000 0.464 162 P HA 0.192 nan 4.420 nan 0.000 0.280 162 P C -0.196 176.996 177.300 -0.180 0.000 1.300 162 P CA -0.260 62.765 63.100 -0.125 0.000 0.785 162 P CB 0.877 32.523 31.700 -0.089 0.000 0.874 163 N N 2.576 121.072 118.700 -0.340 0.000 2.205 163 N HA -0.150 4.592 4.740 0.004 0.000 0.186 163 N C 0.947 176.234 175.510 -0.372 0.000 1.015 163 N CA 1.291 53.980 53.050 -0.602 0.000 0.862 163 N CB -0.455 37.170 38.487 -1.437 0.000 0.986 163 N HN 0.404 nan 8.380 nan 0.000 0.429 164 D N 0.402 120.681 120.400 -0.201 0.000 2.158 164 D HA -0.133 4.509 4.640 0.004 0.000 0.197 164 D C 1.780 178.116 176.300 0.060 0.000 0.995 164 D CA 0.833 54.861 54.000 0.046 0.000 0.846 164 D CB -0.009 40.799 40.800 0.012 0.000 0.941 164 D HN 0.179 nan 8.370 nan 0.000 0.456 165 R N 0.077 120.577 120.500 0.001 0.000 2.189 165 R HA 0.081 4.423 4.340 0.004 0.000 0.218 165 R C 2.410 178.732 176.300 0.036 0.000 1.074 165 R CA 0.048 56.156 56.100 0.014 0.000 0.991 165 R CB -0.628 29.667 30.300 -0.009 0.000 0.883 165 R HN 0.330 nan 8.270 nan 0.000 0.457 166 L N 0.454 121.705 121.223 0.047 0.000 2.141 166 L HA -0.099 4.243 4.340 0.004 0.000 0.209 166 L C 2.137 179.072 176.870 0.108 0.000 1.094 166 L CA 0.933 55.819 54.840 0.077 0.000 0.763 166 L CB -0.417 41.702 42.059 0.098 0.000 0.908 166 L HN 0.091 nan 8.230 nan 0.000 0.437 167 L N -0.706 120.608 121.223 0.151 0.000 2.362 167 L HA -0.178 4.165 4.340 0.004 0.000 0.219 167 L C 1.749 178.659 176.870 0.066 0.000 1.134 167 L CA 0.800 55.709 54.840 0.116 0.000 0.807 167 L CB -0.389 41.756 42.059 0.143 0.000 0.927 167 L HN 0.369 nan 8.230 nan 0.000 0.447 168 Q N -0.271 119.563 119.800 0.058 0.000 2.282 168 Q HA 0.232 4.575 4.340 0.004 0.000 0.205 168 Q C -0.203 175.816 176.000 0.032 0.000 0.915 168 Q CA 0.188 56.014 55.803 0.037 0.000 0.949 168 Q CB 0.282 29.039 28.738 0.031 0.000 1.035 168 Q HN 0.457 nan 8.270 nan 0.000 0.484 169 M N -1.505 118.117 119.600 0.036 0.000 2.575 169 M HA 0.515 4.997 4.480 0.004 0.000 0.284 169 M C 0.322 176.640 176.300 0.030 0.000 1.253 169 M CA -0.542 54.777 55.300 0.031 0.000 0.861 169 M CB 2.261 34.881 32.600 0.033 0.000 1.733 169 M HN 0.179 nan 8.290 nan 0.000 0.462 170 G N 1.165 109.980 108.800 0.024 0.000 2.547 170 G HA2 -0.171 3.792 3.960 0.004 0.000 0.271 170 G HA3 -0.171 3.792 3.960 0.004 0.000 0.271 170 G C -1.104 173.804 174.900 0.015 0.000 1.209 170 G CA -0.175 44.937 45.100 0.021 0.000 0.959 170 G HN 0.696 nan 8.290 nan 0.000 0.563 171 D N 1.090 121.496 120.400 0.010 0.000 2.175 171 D HA 0.586 5.228 4.640 0.004 0.000 0.248 171 D C 1.146 177.445 176.300 -0.003 0.000 1.047 171 D CA 0.341 54.343 54.000 0.003 0.000 0.883 171 D CB 1.445 42.245 40.800 -0.001 0.000 1.180 171 D HN 0.817 nan 8.370 nan 0.000 0.438 172 A N 1.233 124.050 122.820 -0.006 0.000 2.206 172 A HA 0.194 4.516 4.320 0.004 0.000 0.211 172 A C 1.325 178.895 177.584 -0.024 0.000 1.158 172 A CA 0.797 52.827 52.037 -0.012 0.000 0.761 172 A CB 0.066 19.060 19.000 -0.009 0.000 0.801 172 A HN 0.491 nan 8.150 nan 0.000 0.473 173 A N 0.221 123.026 122.820 -0.025 0.000 2.610 173 A HA 0.493 4.816 4.320 0.004 0.000 0.286 173 A C 0.694 178.253 177.584 -0.042 0.000 1.306 173 A CA 0.171 52.188 52.037 -0.033 0.000 0.942 173 A CB -0.960 18.025 19.000 -0.025 0.000 1.112 173 A HN 0.799 nan 8.150 nan 0.000 0.527 174 V N -0.317 119.569 119.914 -0.047 0.000 2.843 174 V HA 0.493 4.616 4.120 0.004 0.000 0.305 174 V C 0.610 176.652 176.094 -0.088 0.000 1.065 174 V CA -0.097 62.169 62.300 -0.057 0.000 1.116 174 V CB 0.571 32.361 31.823 -0.055 0.000 0.968 174 V HN 0.605 nan 8.190 nan 0.000 0.487 175 S N 3.748 119.400 115.700 -0.080 0.000 2.686 175 S HA 0.401 4.873 4.470 0.004 0.000 0.270 175 S C 0.759 175.274 174.600 -0.142 0.000 1.194 175 S CA -0.113 58.026 58.200 -0.102 0.000 0.990 175 S CB 1.173 64.336 63.200 -0.061 0.000 1.029 175 S HN 0.944 nan 8.310 nan 0.000 0.560 176 L N 0.478 121.606 121.223 -0.158 0.000 2.093 176 L HA 0.140 4.482 4.340 0.004 0.000 0.208 176 L C 2.516 179.344 176.870 -0.069 0.000 1.085 176 L CA 1.763 56.482 54.840 -0.203 0.000 0.755 176 L CB -0.835 41.138 42.059 -0.144 0.000 0.904 176 L HN 0.929 nan 8.230 nan 0.000 0.435 177 M N -1.190 118.434 119.600 0.040 0.000 2.175 177 M HA -0.182 4.300 4.480 0.004 0.000 0.264 177 M C 1.579 177.938 176.300 0.098 0.000 1.063 177 M CA 1.600 56.979 55.300 0.131 0.000 1.119 177 M CB -0.165 32.486 32.600 0.086 0.000 1.377 177 M HN 0.208 nan 8.290 nan 0.000 0.415 178 D N 0.329 120.744 120.400 0.026 0.000 2.144 178 D HA -0.090 4.552 4.640 0.004 0.000 0.199 178 D C 1.884 178.195 176.300 0.020 0.000 0.984 178 D CA 1.485 55.497 54.000 0.020 0.000 0.834 178 D CB -0.153 40.642 40.800 -0.008 0.000 0.955 178 D HN 0.435 nan 8.370 nan 0.000 0.465 179 A N 0.062 122.846 122.820 -0.058 0.000 1.873 179 A HA -0.129 4.194 4.320 0.004 0.000 0.215 179 A C 2.115 179.730 177.584 0.051 0.000 1.186 179 A CA 0.915 52.901 52.037 -0.084 0.000 0.616 179 A CB -1.058 17.707 19.000 -0.392 0.000 0.823 179 A HN 0.215 nan 8.150 nan 0.000 0.442 180 F N -0.796 119.271 119.950 0.195 0.000 2.293 180 F HA -0.086 4.444 4.527 0.005 0.000 0.300 180 F C 2.545 178.414 175.800 0.115 0.000 1.086 180 F CA 1.215 59.330 58.000 0.193 0.000 1.375 180 F CB -0.065 39.031 39.000 0.160 0.000 1.045 180 F HN 0.103 nan 8.300 nan 0.000 0.516 181 R N 0.042 120.687 120.500 0.241 0.000 2.092 181 R HA -0.114 4.228 4.340 0.004 0.000 0.231 181 R C 2.275 178.644 176.300 0.116 0.000 1.119 181 R CA 1.491 57.677 56.100 0.144 0.000 0.970 181 R CB -0.303 30.055 30.300 0.098 0.000 0.864 181 R HN 0.057 nan 8.270 nan 0.000 0.440 182 S N 0.018 115.789 115.700 0.117 0.000 2.402 182 S HA -0.089 4.383 4.470 0.004 0.000 0.229 182 S C 1.882 176.546 174.600 0.107 0.000 1.021 182 S CA 0.963 59.221 58.200 0.097 0.000 0.974 182 S CB -0.044 63.212 63.200 0.094 0.000 0.800 182 S HN 0.506 nan 8.310 nan 0.000 0.484 183 A N 2.352 125.266 122.820 0.157 0.000 1.877 183 A HA -0.160 4.162 4.320 0.004 0.000 0.216 183 A C 1.808 179.453 177.584 0.100 0.000 1.186 183 A CA 1.641 53.759 52.037 0.136 0.000 0.620 183 A CB -0.712 18.423 19.000 0.225 0.000 0.822 183 A HN 0.345 nan 8.150 nan 0.000 0.443 184 D N -0.478 119.988 120.400 0.111 0.000 2.133 184 D HA -0.185 4.457 4.640 0.004 0.000 0.195 184 D C 1.878 178.204 176.300 0.043 0.000 0.997 184 D CA 1.805 55.844 54.000 0.066 0.000 0.840 184 D CB -0.323 40.512 40.800 0.059 0.000 0.947 184 D HN 0.602 nan 8.370 nan 0.000 0.452 185 E N 0.787 121.015 120.200 0.048 0.000 2.031 185 E HA -0.119 4.233 4.350 0.004 0.000 0.193 185 E C 2.047 178.665 176.600 0.030 0.000 0.994 185 E CA 0.605 57.025 56.400 0.033 0.000 0.800 185 E CB -0.520 29.202 29.700 0.036 0.000 0.752 185 E HN 0.066 nan 8.360 nan 0.000 0.447 186 V N 0.259 120.195 119.914 0.037 0.000 2.392 186 V HA -0.220 3.902 4.120 0.004 0.000 0.249 186 V C 2.237 178.348 176.094 0.029 0.000 1.059 186 V CA 1.771 64.090 62.300 0.031 0.000 1.051 186 V CB -0.301 31.540 31.823 0.029 0.000 0.658 186 V HN 0.350 nan 8.190 nan 0.000 0.455 187 L N -0.827 120.415 121.223 0.031 0.000 2.056 187 L HA -0.146 4.196 4.340 0.004 0.000 0.207 187 L C 2.476 179.356 176.870 0.018 0.000 1.078 187 L CA 1.734 56.593 54.840 0.032 0.000 0.749 187 L CB -0.743 41.337 42.059 0.036 0.000 0.901 187 L HN 0.448 nan 8.230 nan 0.000 0.433 188 L N 0.246 121.476 121.223 0.011 0.000 1.990 188 L HA -0.268 4.074 4.340 0.004 0.000 0.213 188 L C 1.972 178.839 176.870 -0.006 0.000 1.072 188 L CA 2.091 56.930 54.840 -0.002 0.000 0.755 188 L CB -0.919 41.139 42.059 -0.001 0.000 0.889 188 L HN 0.268 nan 8.230 nan 0.000 0.432 189 N N -0.532 118.173 118.700 0.008 0.000 2.094 189 N HA -0.180 4.562 4.740 0.004 0.000 0.191 189 N C 1.786 177.304 175.510 0.014 0.000 1.023 189 N CA 1.120 54.178 53.050 0.013 0.000 0.857 189 N CB -0.579 37.921 38.487 0.022 0.000 1.013 189 N HN 0.600 nan 8.380 nan 0.000 0.426 190 G N 0.860 109.674 108.800 0.023 0.000 2.418 190 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 190 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 190 G C 1.617 176.537 174.900 0.033 0.000 1.158 190 G CA 0.612 45.740 45.100 0.048 0.000 0.771 190 G HN 0.109 nan 8.290 nan 0.000 0.545 191 V N 0.513 120.389 119.914 -0.063 0.000 2.229 191 V HA -0.231 3.891 4.120 0.004 0.000 0.243 191 V C 2.743 178.685 176.094 -0.252 0.000 1.042 191 V CA 2.334 64.434 62.300 -0.333 0.000 1.000 191 V CB -0.743 30.820 31.823 -0.433 0.000 0.637 191 V HN 0.490 nan 8.190 nan 0.000 0.446 192 Q N 0.226 119.949 119.800 -0.129 0.000 2.135 192 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 192 Q C 2.208 178.196 176.000 -0.020 0.000 0.981 192 Q CA 2.038 57.803 55.803 -0.065 0.000 0.856 192 Q CB -0.612 28.112 28.738 -0.022 0.000 0.902 192 Q HN 0.667 nan 8.270 nan 0.000 0.425 193 G N 0.678 109.479 108.800 0.001 0.000 2.475 193 G HA2 -0.245 3.717 3.960 0.004 0.000 0.220 193 G HA3 -0.245 3.717 3.960 0.004 0.000 0.220 193 G C 1.295 176.222 174.900 0.046 0.000 1.125 193 G CA 1.189 46.306 45.100 0.028 0.000 0.755 193 G HN 0.409 nan 8.290 nan 0.000 0.565 194 I N 0.543 121.151 120.570 0.064 0.000 2.512 194 I HA -0.032 4.140 4.170 0.004 0.000 0.247 194 I C 3.146 179.334 176.117 0.119 0.000 1.094 194 I CA 1.415 62.791 61.300 0.126 0.000 1.427 194 I CB -0.453 37.708 38.000 0.268 0.000 1.149 194 I HN 0.254 nan 8.210 nan 0.000 0.438 195 T N -2.020 112.571 114.554 0.062 0.000 2.833 195 T HA -0.166 4.186 4.350 0.004 0.000 0.269 195 T C 1.467 176.190 174.700 0.039 0.000 1.054 195 T CA 1.434 63.564 62.100 0.050 0.000 1.135 195 T CB -0.438 68.384 68.868 -0.076 0.000 0.869 195 T HN 0.113 nan 8.240 nan 0.000 0.466 196 D N 1.190 121.604 120.400 0.022 0.000 2.218 196 D HA 0.065 4.707 4.640 0.004 0.000 0.204 196 D C 2.008 178.333 176.300 0.040 0.000 0.976 196 D CA 0.397 54.412 54.000 0.026 0.000 0.853 196 D CB -0.382 40.431 40.800 0.021 0.000 0.939 196 D HN 0.395 nan 8.370 nan 0.000 0.481 197 L N 0.004 121.259 121.223 0.053 0.000 2.042 197 L HA -0.170 4.172 4.340 0.004 0.000 0.210 197 L C 2.267 179.175 176.870 0.063 0.000 1.076 197 L CA 0.926 55.801 54.840 0.057 0.000 0.749 197 L CB -0.220 41.877 42.059 0.062 0.000 0.893 197 L HN 0.069 nan 8.230 nan 0.000 0.432 198 I N -1.102 119.515 120.570 0.078 0.000 2.400 198 I HA -0.167 4.005 4.170 0.004 0.000 0.248 198 I C 2.569 178.721 176.117 0.057 0.000 1.109 198 I CA 1.504 62.858 61.300 0.090 0.000 1.425 198 I CB -0.268 37.816 38.000 0.138 0.000 1.094 198 I HN 0.341 nan 8.210 nan 0.000 0.425 199 T N -4.134 110.445 114.554 0.041 0.000 3.035 199 T HA -0.034 4.318 4.350 0.004 0.000 0.259 199 T C 1.190 175.903 174.700 0.021 0.000 1.078 199 T CA 0.788 62.901 62.100 0.021 0.000 1.132 199 T CB 0.052 68.924 68.868 0.006 0.000 0.900 199 T HN 0.175 nan 8.240 nan 0.000 0.480 200 T N 3.794 118.363 114.554 0.026 0.000 3.816 200 T HA 0.375 4.727 4.350 0.004 0.000 0.232 200 T C -3.122 171.595 174.700 0.028 0.000 1.125 200 T CA -1.519 60.595 62.100 0.024 0.000 1.609 200 T CB 0.752 69.633 68.868 0.021 0.000 0.805 200 T HN 0.118 nan 8.240 nan 0.000 0.647 201 P HA 0.377 nan 4.420 nan 0.000 0.271 201 P C 0.611 177.929 177.300 0.031 0.000 1.218 201 P CA 0.137 63.258 63.100 0.034 0.000 0.780 201 P CB 1.113 32.835 31.700 0.037 0.000 0.901 202 G N 1.159 109.978 108.800 0.032 0.000 2.695 202 G HA2 0.236 4.199 3.960 0.004 0.000 0.213 202 G HA3 0.236 4.199 3.960 0.004 0.000 0.213 202 G C 1.163 176.080 174.900 0.029 0.000 1.406 202 G CA -0.722 44.396 45.100 0.029 0.000 1.049 202 G HN 0.403 nan 8.290 nan 0.000 0.573 203 L N -0.506 120.733 121.223 0.027 0.000 2.079 203 L HA 0.045 4.387 4.340 0.004 0.000 0.210 203 L C 0.732 177.619 176.870 0.028 0.000 1.081 203 L CA 1.053 55.908 54.840 0.026 0.000 0.752 203 L CB -0.333 41.740 42.059 0.024 0.000 0.896 203 L HN 0.164 nan 8.230 nan 0.000 0.433 204 I N 0.567 121.157 120.570 0.033 0.000 2.330 204 I HA 0.118 4.290 4.170 0.004 0.000 0.286 204 I C -0.083 176.061 176.117 0.045 0.000 1.025 204 I CA -0.249 61.075 61.300 0.040 0.000 1.197 204 I CB 0.950 38.979 38.000 0.049 0.000 1.358 204 I HN 0.042 nan 8.210 nan 0.000 0.467 205 N N 6.905 125.629 118.700 0.040 0.000 2.439 205 N HA 0.238 4.980 4.740 0.004 0.000 0.249 205 N C -1.185 174.349 175.510 0.040 0.000 1.003 205 N CA -0.188 52.886 53.050 0.039 0.000 0.942 205 N CB 1.577 40.085 38.487 0.034 0.000 1.115 205 N HN 0.234 nan 8.380 nan 0.000 0.505 206 V N 4.445 124.384 119.914 0.042 0.000 2.311 206 V HA 0.159 4.282 4.120 0.004 0.000 0.275 206 V C 0.048 176.168 176.094 0.042 0.000 1.022 206 V CA -0.822 61.498 62.300 0.034 0.000 0.830 206 V CB 0.992 32.833 31.823 0.029 0.000 1.012 206 V HN 0.699 nan 8.190 nan 0.000 0.452 207 D N 3.156 123.581 120.400 0.041 0.000 2.478 207 D HA 0.150 4.792 4.640 0.004 0.000 0.263 207 D C 1.079 177.433 176.300 0.089 0.000 1.153 207 D CA -0.850 53.195 54.000 0.075 0.000 1.038 207 D CB 0.639 41.483 40.800 0.073 0.000 1.120 207 D HN 0.223 nan 8.370 nan 0.000 0.564 208 F N 0.650 120.605 119.950 0.008 0.000 2.120 208 F HA -0.127 4.402 4.527 0.004 0.000 0.300 208 F C 2.213 178.010 175.800 -0.004 0.000 1.095 208 F CA 2.312 60.316 58.000 0.006 0.000 1.249 208 F CB -0.680 38.322 39.000 0.004 0.000 0.995 208 F HN 0.405 nan 8.300 nan 0.000 0.480 209 A N 0.025 122.745 122.820 -0.167 0.000 1.933 209 A HA -0.188 4.134 4.320 0.004 0.000 0.218 209 A C 2.024 179.472 177.584 -0.227 0.000 1.175 209 A CA 1.918 53.808 52.037 -0.244 0.000 0.628 209 A CB -0.992 17.969 19.000 -0.065 0.000 0.814 209 A HN 0.471 nan 8.150 nan 0.000 0.444 210 D N -0.161 120.157 120.400 -0.137 0.000 2.097 210 D HA -0.106 4.536 4.640 0.004 0.000 0.195 210 D C 2.108 178.321 176.300 -0.146 0.000 0.989 210 D CA 1.546 55.480 54.000 -0.109 0.000 0.827 210 D CB -0.490 40.278 40.800 -0.054 0.000 0.966 210 D HN 0.240 nan 8.370 nan 0.000 0.456 211 V N 1.070 120.884 119.914 -0.167 0.000 2.295 211 V HA -0.230 3.892 4.120 0.004 0.000 0.246 211 V C 2.491 178.440 176.094 -0.242 0.000 1.049 211 V CA 1.576 63.782 62.300 -0.157 0.000 1.024 211 V CB -0.443 31.335 31.823 -0.076 0.000 0.648 211 V HN 0.140 nan 8.190 nan 0.000 0.447 212 K N 0.375 120.512 120.400 -0.437 0.000 2.063 212 K HA -0.163 4.159 4.320 0.004 0.000 0.208 212 K C 2.171 178.621 176.600 -0.251 0.000 1.048 212 K CA 1.711 57.740 56.287 -0.430 0.000 0.928 212 K CB -0.694 31.386 32.500 -0.699 0.000 0.713 212 K HN 0.479 nan 8.250 nan 0.000 0.442 213 G N 1.264 109.933 108.800 -0.218 0.000 2.446 213 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 213 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 213 G C 1.486 176.309 174.900 -0.128 0.000 1.168 213 G CA 1.061 46.073 45.100 -0.148 0.000 0.771 213 G HN 0.422 nan 8.290 nan 0.000 0.551 214 I N -0.340 120.151 120.570 -0.131 0.000 2.852 214 I HA 0.147 4.319 4.170 0.004 0.000 0.264 214 I C 2.482 178.527 176.117 -0.119 0.000 1.179 214 I CA 0.503 61.731 61.300 -0.120 0.000 1.480 214 I CB 0.152 38.081 38.000 -0.118 0.000 1.111 214 I HN 0.143 nan 8.210 nan 0.000 0.441 215 M N -0.537 118.989 119.600 -0.125 0.000 2.501 215 M HA 0.080 4.562 4.480 0.004 0.000 0.261 215 M C 0.858 177.092 176.300 -0.111 0.000 1.129 215 M CA 0.103 55.334 55.300 -0.114 0.000 1.126 215 M CB 0.086 32.617 32.600 -0.115 0.000 1.359 215 M HN -0.016 nan 8.290 nan 0.000 0.471 216 S N 1.189 116.819 115.700 -0.117 0.000 2.544 216 S HA 0.192 4.664 4.470 0.004 0.000 0.290 216 S C 1.202 175.753 174.600 -0.082 0.000 1.276 216 S CA 0.594 58.736 58.200 -0.097 0.000 1.075 216 S CB 0.249 63.391 63.200 -0.097 0.000 0.849 216 S HN 0.736 nan 8.310 nan 0.000 0.494 217 G N 2.545 111.303 108.800 -0.069 0.000 2.309 217 G HA2 -0.336 3.626 3.960 0.004 0.000 0.286 217 G HA3 -0.336 3.626 3.960 0.004 0.000 0.286 217 G C 0.896 175.758 174.900 -0.064 0.000 1.002 217 G CA 0.558 45.623 45.100 -0.059 0.000 0.786 217 G HN 1.027 nan 8.290 nan 0.000 0.511 218 A N -1.030 121.745 122.820 -0.075 0.000 2.014 218 A HA 0.488 4.810 4.320 0.004 0.000 0.218 218 A C 2.648 180.191 177.584 -0.068 0.000 1.163 218 A CA 1.996 53.981 52.037 -0.086 0.000 0.652 218 A CB -0.420 18.520 19.000 -0.100 0.000 0.808 218 A HN 2.625 nan 8.150 nan 0.000 0.449 219 G N -1.655 107.118 108.800 -0.045 0.000 2.498 219 G HA2 -0.168 3.794 3.960 0.004 0.000 0.245 219 G HA3 -0.168 3.794 3.960 0.004 0.000 0.245 219 G C 0.325 175.231 174.900 0.010 0.000 1.204 219 G CA 0.178 45.267 45.100 -0.017 0.000 0.933 219 G HN 1.037 nan 8.290 nan 0.000 0.574 220 T N 0.754 115.341 114.554 0.054 0.000 2.897 220 T HA 0.701 5.053 4.350 0.004 0.000 0.294 220 T C 0.389 175.208 174.700 0.197 0.000 1.004 220 T CA 1.245 63.406 62.100 0.102 0.000 1.106 220 T CB 0.364 69.293 68.868 0.102 0.000 0.949 220 T HN 2.100 nan 8.240 nan 0.000 0.520 221 A N 4.371 127.296 122.820 0.175 0.000 2.556 221 A HA 0.843 5.165 4.320 0.004 0.000 0.294 221 A C -1.529 176.164 177.584 0.182 0.000 1.091 221 A CA -0.768 51.399 52.037 0.217 0.000 0.704 221 A CB 1.327 20.381 19.000 0.090 0.000 1.300 221 A HN 0.795 nan 8.150 nan 0.000 0.406 222 L N 0.919 122.273 121.223 0.218 0.000 2.354 222 L HA 0.774 5.116 4.340 0.004 0.000 0.264 222 L C -0.227 176.706 176.870 0.105 0.000 1.008 222 L CA -0.646 54.269 54.840 0.125 0.000 0.819 222 L CB 2.203 44.323 42.059 0.102 0.000 1.339 222 L HN 0.959 nan 8.230 nan 0.000 0.420 223 M N 0.148 119.788 119.600 0.066 0.000 2.602 223 M HA 0.927 5.409 4.480 0.004 0.000 0.312 223 M C -0.556 175.771 176.300 0.046 0.000 1.181 223 M CA -0.503 54.831 55.300 0.057 0.000 0.910 223 M CB 2.319 34.950 32.600 0.052 0.000 1.723 223 M HN 0.476 nan 8.290 nan 0.000 0.459 224 G N 2.585 111.412 108.800 0.044 0.000 2.591 224 G HA2 0.754 4.716 3.960 0.004 0.000 0.306 224 G HA3 0.754 4.716 3.960 0.004 0.000 0.306 224 G C -1.287 173.636 174.900 0.037 0.000 1.334 224 G CA -1.033 44.090 45.100 0.039 0.000 0.981 224 G HN 1.075 nan 8.290 nan 0.000 0.491 225 I N -0.462 120.128 120.570 0.033 0.000 2.730 225 I HA 0.982 5.154 4.170 0.004 0.000 0.298 225 I C -0.056 176.079 176.117 0.030 0.000 1.089 225 I CA -1.274 60.046 61.300 0.032 0.000 1.041 225 I CB 2.640 40.657 38.000 0.030 0.000 1.235 225 I HN 0.759 nan 8.210 nan 0.000 0.423 226 G N 2.442 111.259 108.800 0.030 0.000 2.733 226 G HA2 0.676 4.638 3.960 0.004 0.000 0.297 226 G HA3 0.676 4.638 3.960 0.004 0.000 0.297 226 G C -1.418 173.497 174.900 0.025 0.000 1.422 226 G CA -0.423 44.694 45.100 0.027 0.000 0.942 226 G HN 1.033 nan 8.290 nan 0.000 0.510 227 S N -0.857 114.857 115.700 0.022 0.000 2.607 227 S HA 0.987 5.459 4.470 0.004 0.000 0.273 227 S C -0.480 174.131 174.600 0.019 0.000 1.148 227 S CA -0.135 58.078 58.200 0.021 0.000 0.833 227 S CB 1.985 65.198 63.200 0.021 0.000 1.130 227 S HN 2.510 nan 8.310 nan 0.000 0.470 228 A N 0.855 123.686 122.820 0.018 0.000 2.586 228 A HA 0.861 5.183 4.320 0.004 0.000 0.291 228 A C -1.257 176.337 177.584 0.017 0.000 1.062 228 A CA -1.012 51.035 52.037 0.017 0.000 0.666 228 A CB 1.219 20.229 19.000 0.017 0.000 1.281 228 A HN 0.894 nan 8.150 nan 0.000 0.421 229 R N -0.462 120.048 120.500 0.017 0.000 2.888 229 R HA 0.763 5.105 4.340 0.004 0.000 0.264 229 R C 0.553 176.864 176.300 0.019 0.000 1.045 229 R CA 0.003 56.114 56.100 0.018 0.000 0.962 229 R CB 1.870 32.179 30.300 0.016 0.000 1.210 229 R HN 2.456 nan 8.270 nan 0.000 0.479 230 G N 1.073 109.885 108.800 0.020 0.000 2.562 230 G HA2 -0.326 3.636 3.960 0.004 0.000 0.250 230 G HA3 -0.326 3.636 3.960 0.004 0.000 0.250 230 G C -0.520 174.396 174.900 0.026 0.000 1.269 230 G CA -0.011 45.102 45.100 0.021 0.000 0.919 230 G HN 0.684 nan 8.290 nan 0.000 0.574 231 E N 1.331 121.547 120.200 0.026 0.000 2.415 231 E HA 0.396 4.749 4.350 0.004 0.000 0.263 231 E C 1.415 178.036 176.600 0.035 0.000 0.995 231 E CA 1.066 57.486 56.400 0.033 0.000 0.915 231 E CB -0.306 29.412 29.700 0.029 0.000 0.951 231 E HN 2.292 nan 8.360 nan 0.000 0.449 232 G N 4.463 113.291 108.800 0.046 0.000 2.179 232 G HA2 -0.399 3.563 3.960 0.004 0.000 0.257 232 G HA3 -0.399 3.563 3.960 0.004 0.000 0.257 232 G C 0.930 175.843 174.900 0.023 0.000 1.010 232 G CA 0.847 45.970 45.100 0.038 0.000 0.736 232 G HN 0.802 nan 8.290 nan 0.000 0.513 233 R N -0.129 120.385 120.500 0.025 0.000 2.096 233 R HA -0.108 4.234 4.340 0.004 0.000 0.240 233 R C 2.295 178.601 176.300 0.011 0.000 1.139 233 R CA 2.105 58.216 56.100 0.019 0.000 0.952 233 R CB -0.893 29.420 30.300 0.022 0.000 0.854 233 R HN 0.317 nan 8.270 nan 0.000 0.436 234 S N 1.368 117.070 115.700 0.003 0.000 2.368 234 S HA 0.003 4.475 4.470 0.004 0.000 0.224 234 S C 2.046 176.634 174.600 -0.021 0.000 1.029 234 S CA 1.199 59.392 58.200 -0.013 0.000 0.988 234 S CB -0.234 62.945 63.200 -0.036 0.000 0.838 234 S HN 0.227 nan 8.310 nan 0.000 0.462 235 L N 1.190 122.396 121.223 -0.028 0.000 2.046 235 L HA -0.150 4.192 4.340 0.004 0.000 0.208 235 L C 2.511 179.379 176.870 -0.004 0.000 1.077 235 L CA 1.260 56.086 54.840 -0.024 0.000 0.747 235 L CB -0.445 41.601 42.059 -0.023 0.000 0.896 235 L HN 0.264 nan 8.230 nan 0.000 0.432 236 K N -0.003 120.399 120.400 0.004 0.000 2.001 236 K HA -0.134 4.189 4.320 0.004 0.000 0.208 236 K C 2.249 178.857 176.600 0.014 0.000 1.048 236 K CA 1.384 57.678 56.287 0.010 0.000 0.932 236 K CB -0.308 32.200 32.500 0.013 0.000 0.715 236 K HN 0.256 nan 8.250 nan 0.000 0.437 237 A N 1.652 124.481 122.820 0.014 0.000 1.940 237 A HA -0.171 4.151 4.320 0.004 0.000 0.219 237 A C 2.370 179.968 177.584 0.024 0.000 1.176 237 A CA 2.069 54.118 52.037 0.019 0.000 0.631 237 A CB -0.645 18.366 19.000 0.020 0.000 0.814 237 A HN 0.372 nan 8.150 nan 0.000 0.446 238 A N -0.768 122.065 122.820 0.021 0.000 1.929 238 A HA -0.118 4.204 4.320 0.004 0.000 0.216 238 A C 2.047 179.650 177.584 0.032 0.000 1.176 238 A CA 1.603 53.660 52.037 0.032 0.000 0.628 238 A CB -0.456 18.560 19.000 0.026 0.000 0.816 238 A HN 0.646 nan 8.150 nan 0.000 0.444 239 E N -0.124 120.090 120.200 0.022 0.000 2.072 239 E HA -0.148 4.204 4.350 0.004 0.000 0.191 239 E C 1.887 178.502 176.600 0.024 0.000 0.985 239 E CA 1.075 57.489 56.400 0.022 0.000 0.801 239 E CB -0.189 29.521 29.700 0.016 0.000 0.750 239 E HN 0.662 nan 8.360 nan 0.000 0.452 240 I N 0.985 121.569 120.570 0.023 0.000 2.163 240 I HA -0.295 3.878 4.170 0.004 0.000 0.243 240 I C 2.612 178.746 176.117 0.028 0.000 1.085 240 I CA 1.185 62.499 61.300 0.023 0.000 1.347 240 I CB -0.364 37.649 38.000 0.022 0.000 1.044 240 I HN 0.166 nan 8.210 nan 0.000 0.408 241 A N 0.883 123.722 122.820 0.031 0.000 1.877 241 A HA -0.185 4.137 4.320 0.004 0.000 0.216 241 A C 2.314 179.921 177.584 0.039 0.000 1.186 241 A CA 1.484 53.543 52.037 0.036 0.000 0.620 241 A CB -0.873 18.151 19.000 0.041 0.000 0.822 241 A HN 0.386 nan 8.150 nan 0.000 0.443 242 I N 0.077 120.672 120.570 0.042 0.000 2.335 242 I HA -0.240 3.932 4.170 0.004 0.000 0.251 242 I C 1.325 177.465 176.117 0.039 0.000 1.129 242 I CA 1.187 62.514 61.300 0.045 0.000 1.402 242 I CB -0.232 37.795 38.000 0.046 0.000 1.069 242 I HN 0.360 nan 8.210 nan 0.000 0.424 243 N N 0.118 118.837 118.700 0.032 0.000 2.236 243 N HA 0.027 4.770 4.740 0.004 0.000 0.196 243 N C 0.493 176.017 175.510 0.024 0.000 1.114 243 N CA 0.065 53.131 53.050 0.027 0.000 0.859 243 N CB 0.411 38.912 38.487 0.023 0.000 0.982 243 N HN 0.051 nan 8.380 nan 0.000 0.493 244 S N 2.096 117.812 115.700 0.026 0.000 2.593 244 S HA 0.018 4.491 4.470 0.004 0.000 0.300 244 S C -1.268 173.343 174.600 0.018 0.000 1.267 244 S CA -0.966 57.248 58.200 0.023 0.000 1.065 244 S CB 0.943 64.159 63.200 0.027 0.000 0.807 244 S HN 0.053 nan 8.310 nan 0.000 0.499 245 P HA -0.114 nan 4.420 nan 0.000 0.217 245 P C 1.202 178.503 177.300 0.001 0.000 1.148 245 P CA 1.151 64.255 63.100 0.008 0.000 0.828 245 P CB 0.011 31.718 31.700 0.012 0.000 0.783 246 L N -1.775 119.451 121.223 0.005 0.000 2.191 246 L HA -0.125 4.217 4.340 0.004 0.000 0.212 246 L C 2.247 179.117 176.870 -0.001 0.000 1.103 246 L CA 1.022 55.862 54.840 -0.001 0.000 0.769 246 L CB -0.812 41.251 42.059 0.008 0.000 0.908 246 L HN 0.003 nan 8.230 nan 0.000 0.438 247 L N -0.331 120.898 121.223 0.011 0.000 2.552 247 L HA -0.046 4.296 4.340 0.004 0.000 0.227 247 L C 0.563 177.425 176.870 -0.014 0.000 1.146 247 L CA 0.278 55.130 54.840 0.019 0.000 0.858 247 L CB -0.287 41.798 42.059 0.044 0.000 0.969 247 L HN 0.318 nan 8.230 nan 0.000 0.451 248 E N -0.445 119.740 120.200 -0.024 0.000 2.360 248 E HA -0.313 4.040 4.350 0.004 0.000 0.238 248 E C 0.819 177.396 176.600 -0.039 0.000 1.186 248 E CA 0.232 56.606 56.400 -0.044 0.000 0.719 248 E CB -1.257 28.395 29.700 -0.081 0.000 1.236 248 E HN 0.555 nan 8.360 nan 0.000 0.386 249 A N -0.802 122.012 122.820 -0.010 0.000 2.798 249 A HA -0.332 3.990 4.320 0.004 0.000 0.282 249 A C 1.300 178.891 177.584 0.012 0.000 1.464 249 A CA 1.551 53.591 52.037 0.004 0.000 0.844 249 A CB -1.758 17.242 19.000 -0.001 0.000 1.006 249 A HN 0.417 nan 8.150 nan 0.000 0.577 250 S N -1.639 114.069 115.700 0.014 0.000 2.554 250 S HA 0.179 4.651 4.470 0.004 0.000 0.226 250 S C 1.333 176.039 174.600 0.177 0.000 0.980 250 S CA 0.651 58.877 58.200 0.044 0.000 0.939 250 S CB 0.171 63.291 63.200 -0.134 0.000 0.832 250 S HN 0.742 nan 8.310 nan 0.000 0.486 251 M N 2.893 122.573 119.600 0.134 0.000 2.106 251 M HA -0.157 4.325 4.480 0.004 0.000 0.259 251 M C 1.497 177.879 176.300 0.137 0.000 1.068 251 M CA 1.864 57.245 55.300 0.136 0.000 1.100 251 M CB -0.563 32.090 32.600 0.088 0.000 1.351 251 M HN 0.225 nan 8.290 nan 0.000 0.404 252 E N -1.218 119.055 120.200 0.122 0.000 2.265 252 E HA -0.093 4.259 4.350 0.004 0.000 0.196 252 E C 1.793 178.512 176.600 0.199 0.000 0.996 252 E CA 0.953 57.429 56.400 0.127 0.000 0.832 252 E CB -0.461 29.292 29.700 0.088 0.000 0.756 252 E HN 0.751 nan 8.360 nan 0.000 0.491 253 G N 0.841 109.770 108.800 0.216 0.000 2.939 253 G HA2 0.198 4.160 3.960 0.004 0.000 0.210 253 G HA3 0.198 4.160 3.960 0.004 0.000 0.210 253 G C 0.471 175.440 174.900 0.116 0.000 1.160 253 G CA 0.155 45.400 45.100 0.240 0.000 0.770 253 G HN 0.232 nan 8.290 nan 0.000 0.543 254 A N 0.450 123.310 122.820 0.066 0.000 2.409 254 A HA 0.479 4.802 4.320 0.004 0.000 0.267 254 A C 1.243 178.674 177.584 -0.254 0.000 1.127 254 A CA -0.238 51.661 52.037 -0.229 0.000 0.795 254 A CB 0.541 19.431 19.000 -0.183 0.000 1.061 254 A HN 0.195 nan 8.150 nan 0.000 0.502 255 Q N 1.774 121.357 119.800 -0.363 0.000 2.398 255 Q HA 0.075 4.417 4.340 0.004 0.000 0.204 255 Q C 0.786 176.649 176.000 -0.228 0.000 0.932 255 Q CA 1.037 56.658 55.803 -0.304 0.000 0.916 255 Q CB 0.458 29.014 28.738 -0.303 0.000 1.024 255 Q HN 0.824 nan 8.270 nan 0.000 0.504 256 G N 0.276 108.917 108.800 -0.265 0.000 2.626 256 G HA2 0.527 4.490 3.960 0.004 0.000 0.304 256 G HA3 0.527 4.490 3.960 0.004 0.000 0.304 256 G C -1.207 173.568 174.900 -0.209 0.000 1.385 256 G CA -0.231 44.739 45.100 -0.216 0.000 0.957 256 G HN -0.058 nan 8.290 nan 0.000 0.504 257 V N 3.111 122.915 119.914 -0.183 0.000 2.577 257 V HA 0.495 4.617 4.120 0.004 0.000 0.303 257 V C -0.823 175.147 176.094 -0.207 0.000 1.042 257 V CA -0.862 61.333 62.300 -0.175 0.000 0.872 257 V CB 1.725 33.448 31.823 -0.167 0.000 0.998 257 V HN 0.710 nan 8.190 nan 0.000 0.423 258 L N 5.666 126.796 121.223 -0.155 0.000 2.287 258 L HA 0.728 5.070 4.340 0.004 0.000 0.287 258 L C -0.527 176.272 176.870 -0.119 0.000 1.022 258 L CA -0.078 54.674 54.840 -0.147 0.000 0.814 258 L CB 1.273 43.281 42.059 -0.084 0.000 1.217 258 L HN 0.802 nan 8.230 nan 0.000 0.420 259 M N 3.938 123.447 119.600 -0.153 0.000 2.393 259 M HA 0.477 4.959 4.480 0.004 0.000 0.316 259 M C -1.133 175.186 176.300 0.031 0.000 1.087 259 M CA -0.242 55.029 55.300 -0.049 0.000 0.937 259 M CB 1.961 34.546 32.600 -0.024 0.000 1.668 259 M HN 0.675 nan 8.290 nan 0.000 0.438 260 S N 4.890 120.623 115.700 0.054 0.000 2.473 260 S HA 0.682 5.155 4.470 0.004 0.000 0.307 260 S C -1.173 173.470 174.600 0.071 0.000 1.094 260 S CA -0.770 57.468 58.200 0.063 0.000 1.070 260 S CB 1.034 64.263 63.200 0.048 0.000 1.019 260 S HN 0.736 nan 8.310 nan 0.000 0.480 261 I N 4.525 125.138 120.570 0.072 0.000 2.410 261 I HA 0.744 4.916 4.170 0.004 0.000 0.286 261 I C -0.461 175.681 176.117 0.043 0.000 1.009 261 I CA -0.528 60.805 61.300 0.055 0.000 1.111 261 I CB 1.175 39.206 38.000 0.052 0.000 1.262 261 I HN 0.721 nan 8.210 nan 0.000 0.443 262 A N 5.226 128.067 122.820 0.036 0.000 2.324 262 A HA 0.964 5.286 4.320 0.004 0.000 0.330 262 A C -0.165 177.435 177.584 0.027 0.000 1.165 262 A CA -0.055 52.000 52.037 0.031 0.000 0.813 262 A CB 1.292 20.309 19.000 0.029 0.000 1.197 262 A HN 0.944 nan 8.150 nan 0.000 0.484 263 G N -0.147 108.668 108.800 0.025 0.000 2.550 263 G HA2 0.620 4.582 3.960 0.004 0.000 0.293 263 G HA3 0.620 4.582 3.960 0.004 0.000 0.293 263 G C 0.041 174.954 174.900 0.022 0.000 1.402 263 G CA 0.048 45.161 45.100 0.023 0.000 0.784 263 G HN 1.272 nan 8.290 nan 0.000 0.482 264 G N -0.638 108.175 108.800 0.021 0.000 2.712 264 G HA2 0.373 4.335 3.960 0.004 0.000 0.258 264 G HA3 0.373 4.335 3.960 0.004 0.000 0.258 264 G C 1.284 176.197 174.900 0.021 0.000 1.241 264 G CA 0.738 45.850 45.100 0.020 0.000 0.923 264 G HN 0.851 nan 8.290 nan 0.000 0.548 265 S N 0.205 115.916 115.700 0.019 0.000 2.419 265 S HA -0.130 4.342 4.470 0.004 0.000 0.235 265 S C 1.795 176.407 174.600 0.020 0.000 1.019 265 S CA 1.520 59.731 58.200 0.019 0.000 0.982 265 S CB -0.160 63.050 63.200 0.017 0.000 0.789 265 S HN 0.804 nan 8.310 nan 0.000 0.490 266 D N 0.848 121.260 120.400 0.021 0.000 2.319 266 D HA 0.026 4.668 4.640 0.004 0.000 0.230 266 D C 0.307 176.625 176.300 0.029 0.000 1.094 266 D CA -0.231 53.782 54.000 0.023 0.000 0.856 266 D CB -0.433 40.379 40.800 0.021 0.000 0.915 266 D HN 0.230 nan 8.370 nan 0.000 0.517 267 L N 1.764 123.004 121.223 0.029 0.000 2.456 267 L HA 0.421 4.763 4.340 0.004 0.000 0.277 267 L C 0.575 177.467 176.870 0.036 0.000 1.124 267 L CA -0.004 54.855 54.840 0.032 0.000 0.880 267 L CB 0.564 42.639 42.059 0.027 0.000 1.192 267 L HN 0.059 nan 8.230 nan 0.000 0.463 268 G N 4.529 113.360 108.800 0.050 0.000 2.502 268 G HA2 0.352 4.314 3.960 0.004 0.000 0.305 268 G HA3 0.352 4.314 3.960 0.004 0.000 0.305 268 G C 0.750 175.686 174.900 0.061 0.000 1.190 268 G CA -0.694 44.443 45.100 0.062 0.000 0.933 268 G HN 0.729 nan 8.290 nan 0.000 0.503 269 L N -0.038 121.224 121.223 0.064 0.000 2.093 269 L HA -0.044 4.298 4.340 0.004 0.000 0.208 269 L C 2.481 179.378 176.870 0.046 0.000 1.085 269 L CA 0.946 55.810 54.840 0.041 0.000 0.755 269 L CB -0.346 41.738 42.059 0.042 0.000 0.904 269 L HN 0.624 nan 8.230 nan 0.000 0.435 270 F N 1.244 121.181 119.950 -0.023 0.000 2.069 270 F HA -0.269 4.260 4.527 0.004 0.000 0.298 270 F C 2.466 178.247 175.800 -0.032 0.000 1.113 270 F CA 1.879 59.863 58.000 -0.027 0.000 1.214 270 F CB -0.229 38.760 39.000 -0.019 0.000 0.978 270 F HN 0.042 nan 8.300 nan 0.000 0.474 271 E N 0.443 120.615 120.200 -0.048 0.000 2.038 271 E HA -0.254 4.098 4.350 0.004 0.000 0.195 271 E C 2.353 178.845 176.600 -0.179 0.000 1.000 271 E CA 1.993 58.313 56.400 -0.133 0.000 0.803 271 E CB -0.414 29.299 29.700 0.022 0.000 0.750 271 E HN 0.512 nan 8.360 nan 0.000 0.448 272 I N 1.247 121.750 120.570 -0.110 0.000 2.151 272 I HA -0.309 3.864 4.170 0.004 0.000 0.243 272 I C 2.296 178.290 176.117 -0.206 0.000 1.080 272 I CA 1.167 62.400 61.300 -0.112 0.000 1.339 272 I CB -0.281 37.681 38.000 -0.062 0.000 1.039 272 I HN 0.098 nan 8.210 nan 0.000 0.409 273 N N 0.331 118.883 118.700 -0.247 0.000 2.244 273 N HA -0.173 4.569 4.740 0.004 0.000 0.183 273 N C 1.795 177.093 175.510 -0.353 0.000 1.016 273 N CA 0.975 53.844 53.050 -0.302 0.000 0.866 273 N CB 0.072 38.417 38.487 -0.237 0.000 0.980 273 N HN 0.197 nan 8.380 nan 0.000 0.430 274 E N 0.260 120.200 120.200 -0.433 0.000 2.051 274 E HA -0.141 4.211 4.350 0.004 0.000 0.192 274 E C 1.889 178.345 176.600 -0.240 0.000 0.991 274 E CA 1.129 57.298 56.400 -0.384 0.000 0.799 274 E CB -0.511 28.911 29.700 -0.464 0.000 0.748 274 E HN 0.462 nan 8.360 nan 0.000 0.449 275 A N 1.512 124.209 122.820 -0.205 0.000 1.902 275 A HA -0.114 4.209 4.320 0.004 0.000 0.217 275 A C 2.436 179.931 177.584 -0.149 0.000 1.181 275 A CA 2.207 54.169 52.037 -0.123 0.000 0.623 275 A CB -0.624 18.333 19.000 -0.072 0.000 0.818 275 A HN 0.276 nan 8.150 nan 0.000 0.443 276 A N -0.809 121.809 122.820 -0.337 0.000 1.902 276 A HA -0.124 4.199 4.320 0.004 0.000 0.217 276 A C 2.496 179.823 177.584 -0.429 0.000 1.181 276 A CA 2.240 53.828 52.037 -0.749 0.000 0.623 276 A CB -1.031 17.202 19.000 -1.279 0.000 0.818 276 A HN 0.597 nan 8.150 nan 0.000 0.443 277 S N -0.840 114.685 115.700 -0.292 0.000 2.370 277 S HA -0.158 4.314 4.470 0.004 0.000 0.226 277 S C 1.931 176.491 174.600 -0.066 0.000 1.033 277 S CA 1.592 59.700 58.200 -0.154 0.000 1.011 277 S CB -0.458 62.655 63.200 -0.146 0.000 0.852 277 S HN 0.451 nan 8.310 nan 0.000 0.457 278 L N 1.545 122.730 121.223 -0.063 0.000 2.046 278 L HA 0.005 4.347 4.340 0.004 0.000 0.208 278 L C 2.338 179.228 176.870 0.034 0.000 1.077 278 L CA 1.675 56.506 54.840 -0.015 0.000 0.747 278 L CB -0.747 41.300 42.059 -0.020 0.000 0.896 278 L HN 0.232 nan 8.230 nan 0.000 0.432 279 V N -0.609 119.352 119.914 0.078 0.000 2.358 279 V HA -0.293 3.829 4.120 0.004 0.000 0.246 279 V C 2.546 178.743 176.094 0.172 0.000 1.047 279 V CA 1.783 64.177 62.300 0.157 0.000 1.035 279 V CB -0.670 31.330 31.823 0.295 0.000 0.658 279 V HN 0.532 nan 8.190 nan 0.000 0.452 280 Q N -0.227 119.695 119.800 0.204 0.000 2.077 280 Q HA -0.275 4.067 4.340 0.004 0.000 0.206 280 Q C 2.093 178.143 176.000 0.083 0.000 0.989 280 Q CA 1.982 57.882 55.803 0.162 0.000 0.853 280 Q CB -0.374 28.442 28.738 0.130 0.000 0.907 280 Q HN 0.622 nan 8.270 nan 0.000 0.418 281 D N 0.172 120.603 120.400 0.051 0.000 2.178 281 D HA -0.115 4.527 4.640 0.004 0.000 0.201 281 D C 1.508 177.826 176.300 0.031 0.000 0.980 281 D CA 1.303 55.321 54.000 0.029 0.000 0.842 281 D CB -0.108 40.700 40.800 0.014 0.000 0.948 281 D HN 0.278 nan 8.370 nan 0.000 0.472 282 A N 0.166 123.013 122.820 0.044 0.000 2.169 282 A HA 0.396 4.719 4.320 0.004 0.000 0.212 282 A C 1.309 178.926 177.584 0.054 0.000 1.153 282 A CA 0.582 52.645 52.037 0.044 0.000 0.756 282 A CB -0.125 18.904 19.000 0.048 0.000 0.813 282 A HN 0.206 nan 8.150 nan 0.000 0.471 283 A N -0.392 122.466 122.820 0.064 0.000 2.313 283 A HA 0.428 4.750 4.320 0.004 0.000 0.261 283 A C 0.363 177.997 177.584 0.085 0.000 1.090 283 A CA -0.451 51.633 52.037 0.079 0.000 0.807 283 A CB -0.200 18.847 19.000 0.077 0.000 1.055 283 A HN 0.500 nan 8.150 nan 0.000 0.492 284 H N 0.974 120.052 119.070 0.012 0.000 2.972 284 H HA 0.043 4.601 4.556 0.004 0.000 0.343 284 H C -1.618 173.712 175.328 0.003 0.000 1.054 284 H CA -0.742 55.310 56.048 0.007 0.000 1.412 284 H CB 0.921 30.681 29.762 -0.002 0.000 1.385 284 H HN 0.265 nan 8.280 nan 0.000 0.600 285 P HA -0.106 nan 4.420 nan 0.000 0.216 285 P C 0.357 177.719 177.300 0.103 0.000 1.150 285 P CA 1.241 64.313 63.100 -0.048 0.000 0.837 285 P CB 0.334 31.948 31.700 -0.144 0.000 0.786 286 D N -0.986 119.606 120.400 0.320 0.000 2.325 286 D HA 0.180 4.822 4.640 0.004 0.000 0.225 286 D C 0.601 176.969 176.300 0.113 0.000 1.096 286 D CA 0.012 54.134 54.000 0.204 0.000 0.844 286 D CB -0.257 40.659 40.800 0.193 0.000 0.925 286 D HN 0.091 nan 8.370 nan 0.000 0.513 287 A N 1.183 124.080 122.820 0.129 0.000 2.477 287 A HA 0.142 4.465 4.320 0.004 0.000 0.246 287 A C 0.399 177.969 177.584 -0.023 0.000 1.078 287 A CA -0.277 51.767 52.037 0.011 0.000 0.770 287 A CB 0.139 19.156 19.000 0.028 0.000 1.011 287 A HN 0.023 nan 8.150 nan 0.000 0.494 288 N N 1.862 120.519 118.700 -0.072 0.000 2.420 288 N HA 0.435 5.177 4.740 0.004 0.000 0.249 288 N C -0.980 174.452 175.510 -0.131 0.000 1.033 288 N CA -0.036 52.965 53.050 -0.083 0.000 0.944 288 N CB 0.053 38.486 38.487 -0.090 0.000 1.113 288 N HN 0.489 nan 8.380 nan 0.000 0.502 289 I N 4.071 124.549 120.570 -0.154 0.000 2.406 289 I HA 0.384 4.556 4.170 0.004 0.000 0.290 289 I C -0.234 175.655 176.117 -0.380 0.000 0.999 289 I CA -0.786 60.318 61.300 -0.327 0.000 1.124 289 I CB 1.607 39.351 38.000 -0.427 0.000 1.289 289 I HN 0.326 nan 8.210 nan 0.000 0.441 290 I N 5.923 126.246 120.570 -0.411 0.000 2.378 290 I HA 0.359 4.531 4.170 0.004 0.000 0.291 290 I C -0.953 174.929 176.117 -0.391 0.000 0.992 290 I CA -0.394 60.739 61.300 -0.279 0.000 1.154 290 I CB 1.275 39.188 38.000 -0.146 0.000 1.315 290 I HN 0.350 nan 8.210 nan 0.000 0.448 291 F N 4.221 124.164 119.950 -0.011 0.000 2.411 291 F HA 0.673 5.201 4.527 0.002 0.000 0.352 291 F C 0.770 176.568 175.800 -0.003 0.000 1.123 291 F CA -0.491 57.504 58.000 -0.008 0.000 1.044 291 F CB 1.864 40.857 39.000 -0.011 0.000 1.135 291 F HN 0.390 nan 8.300 nan 0.000 0.461 292 G N 0.762 109.659 108.800 0.162 0.000 2.605 292 G HA2 0.672 4.634 3.960 0.004 0.000 0.296 292 G HA3 0.672 4.634 3.960 0.004 0.000 0.296 292 G C -1.224 173.730 174.900 0.091 0.000 1.304 292 G CA -0.867 44.294 45.100 0.102 0.000 0.941 292 G HN 0.591 nan 8.290 nan 0.000 0.475 293 T N -2.553 112.041 114.554 0.067 0.000 2.916 293 T HA 0.745 5.097 4.350 0.004 0.000 0.292 293 T C -1.032 173.695 174.700 0.045 0.000 1.055 293 T CA -0.767 61.365 62.100 0.053 0.000 1.009 293 T CB 1.963 70.857 68.868 0.043 0.000 1.118 293 T HN 0.607 nan 8.240 nan 0.000 0.497 294 V N 2.189 122.127 119.914 0.039 0.000 2.656 294 V HA 0.491 4.613 4.120 0.004 0.000 0.307 294 V C -0.315 175.797 176.094 0.029 0.000 1.051 294 V CA -1.018 61.302 62.300 0.034 0.000 0.893 294 V CB 1.824 33.667 31.823 0.033 0.000 0.999 294 V HN 0.907 nan 8.190 nan 0.000 0.426 295 I N 3.897 124.483 120.570 0.027 0.000 2.342 295 I HA 0.401 4.573 4.170 0.004 0.000 0.291 295 I C -0.578 175.552 176.117 0.022 0.000 1.010 295 I CA 0.247 61.561 61.300 0.023 0.000 1.308 295 I CB 1.063 39.076 38.000 0.022 0.000 1.400 295 I HN 0.571 nan 8.210 nan 0.000 0.488 296 D N 5.690 126.102 120.400 0.021 0.000 2.336 296 D HA 0.134 4.777 4.640 0.004 0.000 0.248 296 D C 0.024 176.335 176.300 0.018 0.000 1.326 296 D CA -0.338 53.674 54.000 0.019 0.000 0.973 296 D CB 0.940 41.752 40.800 0.020 0.000 1.255 296 D HN 0.383 nan 8.370 nan 0.000 0.558 297 D N 0.863 121.273 120.400 0.017 0.000 2.378 297 D HA -0.083 4.559 4.640 0.004 0.000 0.227 297 D C 1.572 177.880 176.300 0.014 0.000 1.012 297 D CA 0.449 54.458 54.000 0.015 0.000 0.905 297 D CB 0.402 41.210 40.800 0.014 0.000 0.895 297 D HN 0.400 nan 8.370 nan 0.000 0.532 298 S N -0.709 115.000 115.700 0.014 0.000 2.548 298 S HA 0.079 4.551 4.470 0.004 0.000 0.215 298 S C 1.865 176.473 174.600 0.013 0.000 0.976 298 S CA -0.184 58.023 58.200 0.013 0.000 0.908 298 S CB -0.096 63.112 63.200 0.013 0.000 0.781 298 S HN 0.184 nan 8.310 nan 0.000 0.519 299 L N 0.990 122.221 121.223 0.015 0.000 2.313 299 L HA 0.226 4.568 4.340 0.004 0.000 0.214 299 L C 2.043 178.922 176.870 0.015 0.000 1.119 299 L CA 0.556 55.405 54.840 0.015 0.000 0.809 299 L CB -1.104 40.965 42.059 0.017 0.000 0.933 299 L HN 0.665 nan 8.230 nan 0.000 0.449 300 G N 1.522 110.330 108.800 0.014 0.000 2.543 300 G HA2 -0.423 3.540 3.960 0.004 0.000 0.286 300 G HA3 -0.423 3.540 3.960 0.004 0.000 0.286 300 G C 0.398 175.307 174.900 0.015 0.000 1.153 300 G CA 0.373 45.481 45.100 0.014 0.000 0.968 300 G HN 0.464 nan 8.290 nan 0.000 0.544 301 D N 2.024 122.433 120.400 0.015 0.000 2.328 301 D HA 0.187 4.830 4.640 0.004 0.000 0.221 301 D C 0.868 177.179 176.300 0.018 0.000 1.072 301 D CA 1.030 55.040 54.000 0.017 0.000 0.850 301 D CB -0.191 40.618 40.800 0.016 0.000 0.922 301 D HN 0.984 nan 8.370 nan 0.000 0.516 302 E N 0.424 120.635 120.200 0.017 0.000 2.242 302 E HA 0.410 4.762 4.350 0.004 0.000 0.275 302 E C -0.241 176.371 176.600 0.019 0.000 1.002 302 E CA -1.147 55.264 56.400 0.018 0.000 0.841 302 E CB 2.081 31.791 29.700 0.017 0.000 1.109 302 E HN -0.012 nan 8.360 nan 0.000 0.394 303 V N 0.382 120.308 119.914 0.020 0.000 2.815 303 V HA 0.668 4.791 4.120 0.004 0.000 0.314 303 V C -0.554 175.553 176.094 0.022 0.000 1.064 303 V CA -1.153 61.159 62.300 0.021 0.000 0.952 303 V CB 1.643 33.477 31.823 0.020 0.000 1.020 303 V HN 0.859 nan 8.190 nan 0.000 0.439 304 R N 2.365 122.880 120.500 0.024 0.000 2.451 304 R HA 0.739 5.081 4.340 0.004 0.000 0.307 304 R C -1.943 174.376 176.300 0.032 0.000 0.965 304 R CA -0.449 55.667 56.100 0.026 0.000 0.865 304 R CB 2.044 32.359 30.300 0.025 0.000 1.174 304 R HN 0.770 nan 8.270 nan 0.000 0.455 305 V N 3.985 123.919 119.914 0.034 0.000 2.398 305 V HA 0.418 4.540 4.120 0.004 0.000 0.286 305 V C -0.206 175.913 176.094 0.042 0.000 1.026 305 V CA -0.373 61.953 62.300 0.043 0.000 0.868 305 V CB 1.839 33.689 31.823 0.046 0.000 0.982 305 V HN 0.798 nan 8.190 nan 0.000 0.443 306 T N 4.307 118.888 114.554 0.045 0.000 2.829 306 T HA 0.672 5.024 4.350 0.004 0.000 0.280 306 T C -0.599 174.124 174.700 0.038 0.000 0.999 306 T CA -0.496 61.629 62.100 0.041 0.000 0.983 306 T CB 1.900 70.791 68.868 0.039 0.000 0.968 306 T HN 0.320 nan 8.240 nan 0.000 0.446 307 V N 4.320 124.254 119.914 0.034 0.000 2.531 307 V HA 0.470 4.593 4.120 0.004 0.000 0.301 307 V C -0.861 175.248 176.094 0.025 0.000 1.034 307 V CA -0.902 61.411 62.300 0.022 0.000 0.865 307 V CB 1.723 33.565 31.823 0.032 0.000 0.995 307 V HN 0.742 nan 8.190 nan 0.000 0.424 308 I N 4.342 124.916 120.570 0.005 0.000 2.355 308 I HA 0.662 4.835 4.170 0.004 0.000 0.288 308 I C 0.397 176.506 176.117 -0.013 0.000 0.999 308 I CA -0.450 60.858 61.300 0.014 0.000 1.163 308 I CB 1.397 39.403 38.000 0.011 0.000 1.316 308 I HN 0.675 nan 8.210 nan 0.000 0.454 309 A N 5.381 128.220 122.820 0.032 0.000 2.304 309 A HA 0.949 5.271 4.320 0.004 0.000 0.323 309 A C -0.173 177.344 177.584 -0.112 0.000 1.195 309 A CA -0.287 51.742 52.037 -0.013 0.000 0.826 309 A CB 1.333 20.415 19.000 0.137 0.000 1.184 309 A HN 0.876 nan 8.150 nan 0.000 0.496 310 A N 0.806 123.350 122.820 -0.460 0.000 2.567 310 A HA 0.858 5.180 4.320 0.004 0.000 0.289 310 A C 0.485 177.505 177.584 -0.941 0.000 1.177 310 A CA -0.146 51.499 52.037 -0.653 0.000 0.694 310 A CB 0.422 19.261 19.000 -0.268 0.000 1.292 310 A HN 2.714 nan 8.150 nan 0.000 0.425 311 G N -0.597 107.787 108.800 -0.694 0.000 2.385 311 G HA2 -0.074 3.889 3.960 0.004 0.000 0.294 311 G HA3 -0.074 3.889 3.960 0.004 0.000 0.294 311 G C -0.335 174.250 174.900 -0.526 0.000 1.070 311 G CA 0.505 45.329 45.100 -0.459 0.000 1.172 311 G HN 0.986 nan 8.290 nan 0.000 0.516 312 F N 0.000 119.912 119.950 -0.064 0.000 2.286 312 F HA 0.000 4.529 4.527 0.003 0.000 0.279 312 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 312 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574