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 3h1k_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.854 174.990 -0.227 0.000 1.270 18 C CA 0.000 58.933 59.018 -0.142 0.000 1.963 18 C CB 0.000 27.677 27.740 -0.105 0.000 2.134 19 P HA 0.442 nan 4.420 nan 0.000 0.279 19 P C 0.719 177.739 177.300 -0.467 0.000 1.452 19 P CA 1.129 63.757 63.100 -0.787 0.000 1.090 19 P CB 0.110 30.831 31.700 -1.632 0.000 1.134 20 G N -2.646 105.884 108.800 -0.450 0.000 2.601 20 G HA2 0.420 4.381 3.960 0.000 0.000 0.080 20 G HA3 0.420 4.381 3.960 0.000 0.000 0.080 20 G C -1.685 173.230 174.900 0.025 0.000 1.046 20 G CA -0.019 44.998 45.100 -0.137 0.000 1.143 20 G HN 0.672 nan 8.290 nan 0.000 0.507 21 A N 0.483 123.327 122.820 0.040 0.000 2.444 21 A HA 0.766 5.086 4.320 0.000 0.000 0.332 21 A C -0.085 177.551 177.584 0.086 0.000 1.430 21 A CA 0.119 52.197 52.037 0.069 0.000 0.975 21 A CB 0.699 19.720 19.000 0.035 0.000 1.147 21 A HN 0.545 nan 8.150 nan 0.000 0.524 22 E N 1.440 121.717 120.200 0.129 0.000 2.359 22 E HA 0.441 4.791 4.350 0.000 0.000 0.255 22 E C -0.560 176.062 176.600 0.037 0.000 1.191 22 E CA -0.247 56.214 56.400 0.102 0.000 0.952 22 E CB 0.773 30.546 29.700 0.122 0.000 1.152 22 E HN 0.725 nan 8.360 nan 0.000 0.496 23 D N 0.797 121.203 120.400 0.009 0.000 2.619 23 D HA 0.152 4.792 4.640 0.000 0.000 0.241 23 D C -0.587 175.676 176.300 -0.061 0.000 1.087 23 D CA -0.648 53.337 54.000 -0.025 0.000 0.851 23 D CB 0.848 41.635 40.800 -0.022 0.000 1.474 23 D HN 0.437 nan 8.370 nan 0.000 0.478 24 L N 1.129 122.296 121.223 -0.094 0.000 2.515 24 L HA 0.129 4.469 4.340 0.000 0.000 0.281 24 L C 0.134 176.904 176.870 -0.166 0.000 1.131 24 L CA 0.047 54.807 54.840 -0.135 0.000 0.905 24 L CB -0.113 41.827 42.059 -0.199 0.000 1.246 24 L HN 0.251 nan 8.230 nan 0.000 0.463 25 E N 5.637 125.690 120.200 -0.244 0.000 2.319 25 E HA 0.378 4.728 4.350 0.000 0.000 0.268 25 E C -0.572 175.698 176.600 -0.549 0.000 1.050 25 E CA -0.532 55.588 56.400 -0.467 0.000 0.878 25 E CB 2.631 31.888 29.700 -0.738 0.000 1.066 25 E HN 0.603 nan 8.360 nan 0.000 0.406 26 I N 1.981 122.293 120.570 -0.430 0.000 2.628 26 I HA 0.105 4.275 4.170 0.000 0.000 0.271 26 I C -0.885 175.208 176.117 -0.039 0.000 1.237 26 I CA -0.019 61.191 61.300 -0.150 0.000 1.036 26 I CB 0.931 38.893 38.000 -0.063 0.000 1.285 26 I HN 0.411 nan 8.210 nan 0.000 0.500 27 T N 5.042 119.657 114.554 0.102 0.000 2.788 27 T HA 0.352 4.702 4.350 0.000 0.000 0.280 27 T C -0.428 174.325 174.700 0.088 0.000 0.984 27 T CA -0.510 61.666 62.100 0.126 0.000 0.972 27 T CB 1.154 70.167 68.868 0.241 0.000 1.039 27 T HN 0.472 nan 8.240 nan 0.000 0.530 28 K N 1.455 121.892 120.400 0.060 0.000 2.588 28 K HA 0.403 4.723 4.320 0.000 0.000 0.250 28 K C -1.173 175.447 176.600 0.034 0.000 0.972 28 K CA -0.476 55.837 56.287 0.043 0.000 0.821 28 K CB 1.083 33.603 32.500 0.032 0.000 1.249 28 K HN 0.475 nan 8.250 nan 0.000 0.442 29 L N 4.261 125.502 121.223 0.030 0.000 2.543 29 L HA 0.353 4.693 4.340 0.000 0.000 0.231 29 L C -1.450 175.432 176.870 0.020 0.000 1.194 29 L CA -1.976 52.877 54.840 0.023 0.000 0.823 29 L CB 0.261 42.331 42.059 0.019 0.000 1.374 29 L HN 0.558 nan 8.230 nan 0.000 0.507 30 P HA -0.147 nan 4.420 nan 0.000 0.214 30 P C 0.794 178.105 177.300 0.017 0.000 1.163 30 P CA 1.526 64.635 63.100 0.015 0.000 0.883 30 P CB -0.211 31.497 31.700 0.013 0.000 0.788 31 N N -1.227 117.484 118.700 0.019 0.000 2.588 31 N HA -0.081 4.659 4.740 0.000 0.000 0.190 31 N C 1.010 176.533 175.510 0.023 0.000 1.094 31 N CA 0.825 53.888 53.050 0.021 0.000 0.921 31 N CB -0.732 37.768 38.487 0.022 0.000 0.959 31 N HN 0.157 nan 8.380 nan 0.000 0.448 32 G N -0.095 108.719 108.800 0.023 0.000 2.132 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 32 G C -0.291 174.625 174.900 0.028 0.000 1.000 32 G CA 0.070 45.185 45.100 0.025 0.000 0.693 32 G HN 0.362 nan 8.290 nan 0.000 0.515 33 L N 0.469 121.710 121.223 0.029 0.000 2.399 33 L HA 0.831 5.171 4.340 0.000 0.000 0.266 33 L C 0.411 177.304 176.870 0.038 0.000 1.114 33 L CA -0.688 54.172 54.840 0.033 0.000 0.804 33 L CB 0.813 42.892 42.059 0.033 0.000 1.146 33 L HN 0.180 nan 8.230 nan 0.000 0.451 34 I N 4.661 125.257 120.570 0.043 0.000 2.603 34 I HA 0.393 4.563 4.170 0.000 0.000 0.300 34 I C -0.761 175.393 176.117 0.063 0.000 1.017 34 I CA -0.521 60.808 61.300 0.049 0.000 1.098 34 I CB 1.922 39.943 38.000 0.035 0.000 1.279 34 I HN 0.447 nan 8.210 nan 0.000 0.437 35 I N 5.102 125.730 120.570 0.097 0.000 2.563 35 I HA 0.354 4.524 4.170 0.000 0.000 0.276 35 I C -0.064 176.186 176.117 0.222 0.000 1.074 35 I CA -0.446 60.932 61.300 0.130 0.000 1.124 35 I CB 1.472 39.523 38.000 0.084 0.000 1.225 35 I HN 0.540 nan 8.210 nan 0.000 0.482 36 A N 4.245 127.132 122.820 0.112 0.000 2.310 36 A HA 0.589 4.909 4.320 0.000 0.000 0.300 36 A C 0.262 177.910 177.584 0.107 0.000 1.269 36 A CA 0.007 52.087 52.037 0.071 0.000 0.909 36 A CB 0.731 19.722 19.000 -0.016 0.000 1.144 36 A HN 0.616 nan 8.150 nan 0.000 0.540 37 S N 1.578 117.382 115.700 0.173 0.000 2.647 37 S HA 0.833 5.304 4.470 0.000 0.000 0.284 37 S C -0.786 173.828 174.600 0.024 0.000 1.134 37 S CA -0.148 58.158 58.200 0.177 0.000 1.027 37 S CB 0.762 64.223 63.200 0.435 0.000 1.180 37 S HN 1.921 nan 8.310 nan 0.000 0.521 38 L N 1.995 123.219 121.223 0.002 0.000 5.372 38 L HA 0.303 4.643 4.340 0.000 0.000 0.240 38 L C -1.540 175.288 176.870 -0.070 0.000 1.177 38 L CA 0.039 54.850 54.840 -0.048 0.000 1.049 38 L CB 0.049 42.068 42.059 -0.066 0.000 1.676 38 L HN 0.722 nan 8.230 nan 0.000 0.467 39 E N 3.948 124.082 120.200 -0.110 0.000 2.130 39 E HA 0.494 4.844 4.350 0.000 0.000 0.284 39 E C 0.318 176.806 176.600 -0.187 0.000 1.018 39 E CA 0.180 56.436 56.400 -0.240 0.000 0.817 39 E CB 0.758 30.220 29.700 -0.397 0.000 1.078 39 E HN 0.551 nan 8.360 nan 0.000 0.396 40 N N 5.070 123.688 118.700 -0.137 0.000 2.282 40 N HA -0.007 4.733 4.740 0.000 0.000 0.240 40 N C -0.505 175.086 175.510 0.134 0.000 1.182 40 N CA -0.397 52.670 53.050 0.028 0.000 0.874 40 N CB -0.443 38.058 38.487 0.023 0.000 1.126 40 N HN 0.527 nan 8.380 nan 0.000 0.516 41 F N 0.528 120.480 119.950 0.003 0.000 3.056 41 F HA -0.259 4.268 4.527 0.000 0.000 0.266 41 F C 0.747 176.549 175.800 0.003 0.000 0.957 41 F CA 0.598 58.600 58.000 0.002 0.000 0.894 41 F CB -2.141 36.859 39.000 0.001 0.000 0.832 41 F HN 0.112 nan 8.300 nan 0.000 0.745 42 S N 1.228 116.983 115.700 0.093 0.000 2.586 42 S HA 0.349 4.819 4.470 0.000 0.000 0.274 42 S C -0.537 174.095 174.600 0.054 0.000 1.281 42 S CA -1.227 57.014 58.200 0.069 0.000 1.035 42 S CB 1.152 64.376 63.200 0.040 0.000 0.962 42 S HN 0.066 nan 8.310 nan 0.000 0.512 43 P HA 0.093 nan 4.420 nan 0.000 0.236 43 P C -0.306 177.009 177.300 0.025 0.000 1.172 43 P CA 0.400 63.523 63.100 0.038 0.000 0.759 43 P CB -0.153 31.568 31.700 0.036 0.000 0.843 44 A N -0.580 122.254 122.820 0.025 0.000 2.381 44 A HA 0.560 4.880 4.320 0.000 0.000 0.299 44 A C 0.060 177.656 177.584 0.020 0.000 1.049 44 A CA -0.383 51.669 52.037 0.025 0.000 0.715 44 A CB 1.213 20.232 19.000 0.033 0.000 1.222 44 A HN -0.040 nan 8.150 nan 0.000 0.428 45 S N 0.722 116.434 115.700 0.020 0.000 2.632 45 S HA 0.715 5.186 4.470 0.000 0.000 0.267 45 S C 0.269 174.892 174.600 0.038 0.000 1.276 45 S CA -0.530 57.681 58.200 0.018 0.000 0.998 45 S CB 0.941 64.151 63.200 0.016 0.000 0.953 45 S HN 0.748 nan 8.310 nan 0.000 0.547 46 R N 1.216 121.742 120.500 0.044 0.000 3.039 46 R HA 0.373 4.713 4.340 0.000 0.000 0.264 46 R C -1.620 174.728 176.300 0.079 0.000 1.708 46 R CA -0.063 56.074 56.100 0.062 0.000 1.134 46 R CB -0.095 30.240 30.300 0.058 0.000 1.386 46 R HN 0.644 nan 8.270 nan 0.000 0.477 47 I N 2.122 122.742 120.570 0.084 0.000 2.612 47 I HA 0.678 4.848 4.170 0.000 0.000 0.295 47 I C 0.644 176.830 176.117 0.115 0.000 1.011 47 I CA -0.590 60.771 61.300 0.101 0.000 1.326 47 I CB 1.950 40.002 38.000 0.087 0.000 1.427 47 I HN 0.733 nan 8.210 nan 0.000 0.537 48 G N 3.363 112.254 108.800 0.152 0.000 2.755 48 G HA2 0.506 4.466 3.960 0.000 0.000 0.297 48 G HA3 0.506 4.466 3.960 0.000 0.000 0.297 48 G C -1.749 173.239 174.900 0.148 0.000 1.441 48 G CA -0.383 44.776 45.100 0.100 0.000 0.964 48 G HN 0.306 nan 8.290 nan 0.000 0.540 49 V N 2.198 122.144 119.914 0.053 0.000 2.333 49 V HA 0.447 4.567 4.120 0.000 0.000 0.274 49 V C -0.678 175.420 176.094 0.007 0.000 1.028 49 V CA -0.470 61.887 62.300 0.096 0.000 0.851 49 V CB 0.247 32.099 31.823 0.048 0.000 1.000 49 V HN 0.501 nan 8.190 nan 0.000 0.456 50 F N 5.687 125.657 119.950 0.034 0.000 2.385 50 F HA 0.677 5.204 4.527 0.000 0.000 0.336 50 F C 0.353 176.126 175.800 -0.044 0.000 1.100 50 F CA -0.545 57.466 58.000 0.018 0.000 1.116 50 F CB 1.116 40.132 39.000 0.026 0.000 1.166 50 F HN 0.227 nan 8.300 nan 0.000 0.511 51 I N 1.659 122.266 120.570 0.062 0.000 2.913 51 I HA 0.257 4.427 4.170 0.000 0.000 0.302 51 I C -0.758 175.335 176.117 -0.039 0.000 1.246 51 I CA -1.134 60.115 61.300 -0.086 0.000 1.010 51 I CB 2.618 40.364 38.000 -0.423 0.000 1.259 51 I HN 0.367 nan 8.210 nan 0.000 0.434 52 K N 3.828 124.193 120.400 -0.059 0.000 2.184 52 K HA 0.670 4.990 4.320 0.000 0.000 0.259 52 K C -0.623 175.837 176.600 -0.234 0.000 1.119 52 K CA -0.099 56.170 56.287 -0.030 0.000 0.991 52 K CB 0.809 33.321 32.500 0.020 0.000 1.522 52 K HN 0.661 nan 8.250 nan 0.000 0.405 53 A N 1.375 124.125 122.820 -0.116 0.000 2.567 53 A HA 0.944 5.264 4.320 0.000 0.000 0.289 53 A C -0.400 177.327 177.584 0.237 0.000 1.177 53 A CA -0.305 51.663 52.037 -0.117 0.000 0.694 53 A CB 1.804 20.988 19.000 0.306 0.000 1.292 53 A HN 0.621 nan 8.150 nan 0.000 0.425 54 G N -1.444 107.641 108.800 0.476 0.000 2.369 54 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 54 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 54 G C 0.467 175.609 174.900 0.403 0.000 1.298 54 G CA 0.606 45.933 45.100 0.378 0.000 0.940 54 G HN 2.013 nan 8.290 nan 0.000 0.536 55 S N -0.781 115.026 115.700 0.178 0.000 2.595 55 S HA -0.025 4.445 4.470 0.000 0.000 0.235 55 S C 1.810 176.467 174.600 0.095 0.000 0.974 55 S CA 1.364 59.631 58.200 0.111 0.000 0.942 55 S CB 0.034 63.234 63.200 -0.001 0.000 0.766 55 S HN 0.767 nan 8.310 nan 0.000 0.536 56 R N 0.015 120.584 120.500 0.115 0.000 2.100 56 R HA 0.098 4.438 4.340 0.000 0.000 0.220 56 R C 0.694 176.891 176.300 -0.171 0.000 1.091 56 R CA 0.853 56.881 56.100 -0.120 0.000 0.986 56 R CB -0.098 30.010 30.300 -0.320 0.000 0.888 56 R HN 0.556 nan 8.270 nan 0.000 0.444 57 Y N 0.821 121.193 120.300 0.120 0.000 2.470 57 Y HA 0.301 4.851 4.550 0.000 0.000 0.284 57 Y C -0.258 175.745 175.900 0.172 0.000 1.188 57 Y CA -0.375 57.788 58.100 0.105 0.000 1.269 57 Y CB 0.007 38.486 38.460 0.031 0.000 1.094 57 Y HN -0.068 nan 8.280 nan 0.000 0.518 58 E N 0.495 120.886 120.200 0.318 0.000 2.301 58 E HA 0.271 4.621 4.350 0.000 0.000 0.275 58 E C -0.166 176.524 176.600 0.150 0.000 1.030 58 E CA -0.220 56.337 56.400 0.262 0.000 0.852 58 E CB 1.038 30.854 29.700 0.193 0.000 1.060 58 E HN 0.084 nan 8.360 nan 0.000 0.401 59 T N 0.907 115.543 114.554 0.137 0.000 2.944 59 T HA 0.029 4.380 4.350 0.000 0.000 0.284 59 T C 1.295 176.046 174.700 0.086 0.000 1.010 59 T CA -0.659 61.498 62.100 0.095 0.000 1.025 59 T CB 1.526 70.447 68.868 0.088 0.000 1.079 59 T HN 0.505 nan 8.240 nan 0.000 0.516 60 T N 0.767 115.366 114.554 0.075 0.000 2.849 60 T HA -0.136 4.214 4.350 0.000 0.000 0.270 60 T C 1.916 176.680 174.700 0.107 0.000 1.066 60 T CA 1.510 63.663 62.100 0.088 0.000 1.130 60 T CB -0.569 68.345 68.868 0.076 0.000 0.864 60 T HN 0.658 nan 8.240 nan 0.000 0.481 61 A N 1.690 124.564 122.820 0.090 0.000 2.119 61 A HA 0.080 4.400 4.320 0.000 0.000 0.216 61 A C 1.750 179.385 177.584 0.084 0.000 1.152 61 A CA 1.219 53.310 52.037 0.091 0.000 0.708 61 A CB -0.167 18.878 19.000 0.075 0.000 0.805 61 A HN 0.728 nan 8.150 nan 0.000 0.460 62 N N -0.290 118.458 118.700 0.080 0.000 2.299 62 N HA 0.165 4.905 4.740 0.000 0.000 0.246 62 N C -0.272 175.252 175.510 0.024 0.000 1.254 62 N CA -0.349 52.738 53.050 0.062 0.000 0.879 62 N CB -0.680 37.874 38.487 0.111 0.000 1.214 62 N HN 0.291 nan 8.380 nan 0.000 0.510 63 L N 0.474 121.703 121.223 0.010 0.000 2.586 63 L HA -0.013 4.328 4.340 0.000 0.000 0.307 63 L C 1.809 178.633 176.870 -0.078 0.000 1.274 63 L CA 1.613 56.439 54.840 -0.024 0.000 0.857 63 L CB -0.050 41.976 42.059 -0.055 0.000 1.099 63 L HN 0.485 nan 8.230 nan 0.000 0.525 64 G N 0.375 109.143 108.800 -0.053 0.000 2.382 64 G HA2 -0.445 3.515 3.960 0.000 0.000 0.259 64 G HA3 -0.445 3.515 3.960 0.000 0.000 0.259 64 G C 1.093 175.920 174.900 -0.121 0.000 1.009 64 G CA 1.146 46.217 45.100 -0.050 0.000 0.625 64 G HN 0.779 nan 8.290 nan 0.000 0.541 65 T N 0.318 114.766 114.554 -0.177 0.000 2.848 65 T HA 0.022 4.372 4.350 0.000 0.000 0.269 65 T C 2.574 176.989 174.700 -0.476 0.000 1.081 65 T CA 2.858 64.786 62.100 -0.287 0.000 1.125 65 T CB -0.441 68.291 68.868 -0.225 0.000 0.848 65 T HN 1.396 nan 8.240 nan 0.000 0.503 66 A N -0.200 122.325 122.820 -0.493 0.000 1.874 66 A HA 0.006 4.327 4.320 0.000 0.000 0.214 66 A C 2.043 179.521 177.584 -0.175 0.000 1.189 66 A CA 1.850 53.562 52.037 -0.542 0.000 0.615 66 A CB -1.180 17.616 19.000 -0.340 0.000 0.830 66 A HN 0.844 nan 8.150 nan 0.000 0.443 67 H N -0.825 118.140 119.070 -0.175 0.000 2.265 67 H HA -0.215 4.341 4.556 0.000 0.000 0.293 67 H C 2.054 177.303 175.328 -0.130 0.000 1.089 67 H CA 1.745 57.743 56.048 -0.082 0.000 1.244 67 H CB -0.131 29.617 29.762 -0.022 0.000 1.355 67 H HN 0.332 nan 8.280 nan 0.000 0.485 68 L N 0.923 122.069 121.223 -0.128 0.000 2.013 68 L HA -0.180 4.160 4.340 0.000 0.000 0.212 68 L C 2.448 179.197 176.870 -0.202 0.000 1.073 68 L CA 1.630 56.321 54.840 -0.248 0.000 0.753 68 L CB -1.166 40.710 42.059 -0.306 0.000 0.890 68 L HN 0.472 nan 8.230 nan 0.000 0.432 69 L N 0.028 121.103 121.223 -0.246 0.000 2.129 69 L HA -0.235 4.105 4.340 0.000 0.000 0.212 69 L C 2.706 179.558 176.870 -0.030 0.000 1.087 69 L CA 2.151 56.860 54.840 -0.218 0.000 0.757 69 L CB -0.837 41.061 42.059 -0.268 0.000 0.896 69 L HN 0.468 nan 8.230 nan 0.000 0.434 70 R N -0.711 119.777 120.500 -0.021 0.000 2.115 70 R HA -0.100 4.240 4.340 0.000 0.000 0.230 70 R C 1.926 178.203 176.300 -0.039 0.000 1.111 70 R CA 1.690 57.773 56.100 -0.028 0.000 0.976 70 R CB -0.179 30.117 30.300 -0.007 0.000 0.870 70 R HN 0.565 nan 8.270 nan 0.000 0.445 71 L N -1.050 120.155 121.223 -0.030 0.000 2.416 71 L HA 0.304 4.644 4.340 0.000 0.000 0.216 71 L C 2.294 179.142 176.870 -0.037 0.000 1.098 71 L CA 0.517 55.330 54.840 -0.045 0.000 0.840 71 L CB -0.425 41.596 42.059 -0.064 0.000 0.981 71 L HN 0.099 nan 8.230 nan 0.000 0.462 72 A N 1.322 124.111 122.820 -0.051 0.000 2.259 72 A HA -0.132 4.189 4.320 0.000 0.000 0.212 72 A C 2.459 180.093 177.584 0.083 0.000 1.178 72 A CA 1.370 53.386 52.037 -0.035 0.000 0.734 72 A CB -0.568 18.334 19.000 -0.164 0.000 0.774 72 A HN 0.574 nan 8.150 nan 0.000 0.481 73 S N 1.384 117.155 115.700 0.119 0.000 2.372 73 S HA -0.164 4.306 4.470 0.000 0.000 0.227 73 S C -0.052 174.620 174.600 0.119 0.000 1.044 73 S CA 1.544 59.860 58.200 0.194 0.000 1.050 73 S CB -1.913 61.394 63.200 0.179 0.000 0.901 73 S HN 0.622 nan 8.310 nan 0.000 0.447 74 P HA 0.148 nan 4.420 nan 0.000 0.234 74 P C 0.333 177.659 177.300 0.042 0.000 1.167 74 P CA 0.303 63.422 63.100 0.032 0.000 0.763 74 P CB -0.243 31.458 31.700 0.002 0.000 0.835 75 L N 0.773 122.030 121.223 0.057 0.000 2.473 75 L HA 0.108 4.448 4.340 0.000 0.000 0.268 75 L C 1.309 178.211 176.870 0.054 0.000 1.215 75 L CA -0.409 54.464 54.840 0.055 0.000 0.823 75 L CB -0.284 41.814 42.059 0.065 0.000 1.099 75 L HN -0.025 nan 8.230 nan 0.000 0.483 76 T N -1.139 113.441 114.554 0.043 0.000 2.908 76 T HA 0.202 4.552 4.350 0.000 0.000 0.325 76 T C 0.170 174.862 174.700 -0.012 0.000 1.092 76 T CA -0.399 61.722 62.100 0.036 0.000 1.125 76 T CB 0.552 69.448 68.868 0.046 0.000 1.016 76 T HN 0.832 nan 8.240 nan 0.000 0.550 77 T N -1.346 113.200 114.554 -0.013 0.000 2.888 77 T HA 0.481 4.831 4.350 0.000 0.000 0.288 77 T C 0.709 175.377 174.700 -0.053 0.000 1.063 77 T CA -1.288 60.772 62.100 -0.066 0.000 1.010 77 T CB 1.679 70.515 68.868 -0.054 0.000 1.214 77 T HN 0.535 nan 8.240 nan 0.000 0.533 78 K N -0.135 120.218 120.400 -0.078 0.000 2.442 78 K HA 0.102 4.422 4.320 0.000 0.000 0.198 78 K C 1.818 178.390 176.600 -0.048 0.000 1.042 78 K CA 1.106 57.358 56.287 -0.058 0.000 0.958 78 K CB -0.269 32.189 32.500 -0.070 0.000 0.766 78 K HN 0.727 nan 8.250 nan 0.000 0.474 79 G N 0.636 109.402 108.800 -0.056 0.000 2.789 79 G HA2 0.253 4.213 3.960 0.000 0.000 0.207 79 G HA3 0.253 4.213 3.960 0.000 0.000 0.207 79 G C -0.039 174.850 174.900 -0.018 0.000 1.153 79 G CA 0.190 45.253 45.100 -0.061 0.000 0.847 79 G HN 0.280 nan 8.290 nan 0.000 0.615 80 A N 0.340 123.169 122.820 0.016 0.000 2.320 80 A HA 0.688 5.008 4.320 0.000 0.000 0.334 80 A C 0.270 177.922 177.584 0.114 0.000 1.147 80 A CA 0.014 52.113 52.037 0.103 0.000 0.820 80 A CB 1.170 20.310 19.000 0.232 0.000 1.218 80 A HN 0.849 nan 8.150 nan 0.000 0.482 81 S N 0.670 116.459 115.700 0.149 0.000 2.562 81 S HA 0.317 4.787 4.470 0.000 0.000 0.275 81 S C 1.152 175.846 174.600 0.157 0.000 1.281 81 S CA 0.185 58.475 58.200 0.151 0.000 1.045 81 S CB 1.413 64.722 63.200 0.183 0.000 0.962 81 S HN 1.206 nan 8.310 nan 0.000 0.503 82 S N 1.454 117.236 115.700 0.137 0.000 2.421 82 S HA -0.210 4.260 4.470 0.000 0.000 0.239 82 S C 1.181 175.858 174.600 0.128 0.000 1.054 82 S CA 1.711 59.978 58.200 0.112 0.000 1.035 82 S CB -0.783 62.487 63.200 0.116 0.000 0.840 82 S HN 0.717 nan 8.310 nan 0.000 0.475 83 F N 1.829 121.786 119.950 0.012 0.000 2.025 83 F HA 0.182 4.709 4.527 0.000 0.000 0.291 83 F C 2.497 178.280 175.800 -0.028 0.000 1.150 83 F CA 1.786 59.783 58.000 -0.005 0.000 1.166 83 F CB -0.895 38.113 39.000 0.012 0.000 0.995 83 F HN 0.054 nan 8.300 nan 0.000 0.474 84 R N 0.536 121.117 120.500 0.134 0.000 2.185 84 R HA -0.208 4.133 4.340 0.000 0.000 0.247 84 R C 2.239 178.416 176.300 -0.205 0.000 1.159 84 R CA 1.846 57.954 56.100 0.013 0.000 0.988 84 R CB -0.585 29.858 30.300 0.238 0.000 0.871 84 R HN 0.479 nan 8.270 nan 0.000 0.458 85 I N -0.587 119.881 120.570 -0.169 0.000 2.113 85 I HA -0.295 3.875 4.170 0.000 0.000 0.238 85 I C 2.081 177.844 176.117 -0.591 0.000 1.070 85 I CA 1.781 62.817 61.300 -0.440 0.000 1.332 85 I CB -0.444 37.496 38.000 -0.099 0.000 1.044 85 I HN 0.239 nan 8.210 nan 0.000 0.402 86 T N 0.453 114.793 114.554 -0.357 0.000 2.668 86 T HA -0.099 4.251 4.350 0.000 0.000 0.262 86 T C 2.053 176.517 174.700 -0.393 0.000 1.045 86 T CA 0.928 62.833 62.100 -0.325 0.000 1.152 86 T CB -0.172 68.561 68.868 -0.226 0.000 0.864 86 T HN 0.154 nan 8.240 nan 0.000 0.419 87 R N 0.942 121.143 120.500 -0.498 0.000 2.105 87 R HA -0.005 4.335 4.340 0.000 0.000 0.239 87 R C 2.745 178.832 176.300 -0.356 0.000 1.135 87 R CA 1.465 57.273 56.100 -0.487 0.000 0.967 87 R CB -1.404 28.415 30.300 -0.803 0.000 0.861 87 R HN 0.521 nan 8.270 nan 0.000 0.442 88 G N 0.816 109.378 108.800 -0.395 0.000 2.418 88 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 88 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 88 G C 1.640 176.380 174.900 -0.267 0.000 1.158 88 G CA 0.363 45.308 45.100 -0.258 0.000 0.771 88 G HN 0.232 nan 8.290 nan 0.000 0.545 89 I N 0.286 120.570 120.570 -0.478 0.000 2.286 89 I HA -0.084 4.086 4.170 0.000 0.000 0.245 89 I C 2.757 178.769 176.117 -0.174 0.000 1.104 89 I CA 0.918 62.052 61.300 -0.276 0.000 1.397 89 I CB -0.142 37.672 38.000 -0.311 0.000 1.072 89 I HN 0.244 nan 8.210 nan 0.000 0.417 90 E N 0.929 121.011 120.200 -0.197 0.000 2.110 90 E HA -0.201 4.149 4.350 0.000 0.000 0.193 90 E C 2.258 178.782 176.600 -0.127 0.000 0.988 90 E CA 1.151 57.465 56.400 -0.143 0.000 0.804 90 E CB -0.158 29.451 29.700 -0.151 0.000 0.745 90 E HN 0.478 nan 8.360 nan 0.000 0.458 91 A N 1.282 124.015 122.820 -0.145 0.000 2.139 91 A HA -0.138 4.182 4.320 0.000 0.000 0.221 91 A C 2.093 179.582 177.584 -0.159 0.000 1.159 91 A CA 1.554 53.514 52.037 -0.128 0.000 0.662 91 A CB -0.362 18.570 19.000 -0.113 0.000 0.796 91 A HN 0.225 nan 8.150 nan 0.000 0.463 92 V N -5.148 114.656 119.914 -0.183 0.000 2.988 92 V HA 0.608 4.728 4.120 0.000 0.000 0.356 92 V C 0.915 176.934 176.094 -0.126 0.000 1.380 92 V CA 0.294 62.414 62.300 -0.299 0.000 1.184 92 V CB -0.779 30.783 31.823 -0.434 0.000 1.204 92 V HN 1.384 nan 8.190 nan 0.000 0.530 93 G N 0.343 109.097 108.800 -0.076 0.000 2.321 93 G HA2 -0.176 3.784 3.960 0.000 0.000 0.287 93 G HA3 -0.176 3.784 3.960 0.000 0.000 0.287 93 G C 0.657 175.554 174.900 -0.006 0.000 1.018 93 G CA 0.598 45.682 45.100 -0.026 0.000 0.855 93 G HN 1.410 nan 8.290 nan 0.000 0.507 94 G N -0.857 107.927 108.800 -0.026 0.000 2.516 94 G HA2 0.856 4.816 3.960 0.000 0.000 0.276 94 G HA3 0.856 4.816 3.960 0.000 0.000 0.276 94 G C 0.320 175.215 174.900 -0.008 0.000 1.390 94 G CA 0.794 45.895 45.100 0.001 0.000 1.050 94 G HN 1.983 nan 8.290 nan 0.000 0.519 95 S N -2.128 113.575 115.700 0.004 0.000 2.633 95 S HA 0.551 5.021 4.470 0.000 0.000 0.271 95 S C -1.433 173.179 174.600 0.019 0.000 1.112 95 S CA -0.379 57.821 58.200 0.000 0.000 0.828 95 S CB 1.357 64.566 63.200 0.016 0.000 1.086 95 S HN 2.123 nan 8.310 nan 0.000 0.461 96 L N -1.245 119.984 121.223 0.009 0.000 2.612 96 L HA 0.995 5.335 4.340 0.000 0.000 0.256 96 L C -0.989 175.874 176.870 -0.012 0.000 0.949 96 L CA -0.106 54.752 54.840 0.029 0.000 0.867 96 L CB 1.418 43.505 42.059 0.047 0.000 1.417 96 L HN 1.461 nan 8.230 nan 0.000 0.414 97 S N 0.487 116.170 115.700 -0.029 0.000 2.587 97 S HA 0.878 5.348 4.470 0.000 0.000 0.269 97 S C -1.289 173.136 174.600 -0.293 0.000 1.154 97 S CA -0.702 57.388 58.200 -0.183 0.000 0.824 97 S CB 1.377 64.413 63.200 -0.273 0.000 1.118 97 S HN 0.843 nan 8.310 nan 0.000 0.462 98 V N 1.477 121.096 119.914 -0.492 0.000 2.581 98 V HA 0.636 4.756 4.120 0.000 0.000 0.303 98 V C -1.668 174.064 176.094 -0.604 0.000 1.041 98 V CA -0.457 61.507 62.300 -0.560 0.000 0.907 98 V CB 1.307 32.764 31.823 -0.611 0.000 0.994 98 V HN 0.894 nan 8.190 nan 0.000 0.442 99 Y N 2.145 122.297 120.300 -0.246 0.000 2.354 99 Y HA 0.629 5.179 4.550 0.000 0.000 0.330 99 Y C 0.162 175.989 175.900 -0.122 0.000 1.011 99 Y CA -0.502 57.512 58.100 -0.143 0.000 1.099 99 Y CB 2.353 40.744 38.460 -0.115 0.000 1.179 99 Y HN 0.680 nan 8.280 nan 0.000 0.442 100 S N 0.451 116.187 115.700 0.060 0.000 2.564 100 S HA 0.867 5.337 4.470 0.000 0.000 0.274 100 S C -0.529 174.086 174.600 0.025 0.000 1.124 100 S CA -0.680 57.543 58.200 0.038 0.000 0.869 100 S CB 2.147 65.356 63.200 0.015 0.000 1.105 100 S HN 0.649 nan 8.310 nan 0.000 0.472 101 T N -0.583 113.991 114.554 0.034 0.000 2.841 101 T HA 0.592 4.942 4.350 0.000 0.000 0.276 101 T C 0.742 175.428 174.700 -0.024 0.000 1.003 101 T CA -0.899 61.204 62.100 0.006 0.000 0.995 101 T CB 0.938 69.847 68.868 0.068 0.000 1.260 101 T HN 0.452 nan 8.240 nan 0.000 0.581 102 R N 0.761 121.197 120.500 -0.108 0.000 2.200 102 R HA 0.010 4.350 4.340 0.000 0.000 0.234 102 R C 1.960 178.252 176.300 -0.014 0.000 1.127 102 R CA 1.855 57.876 56.100 -0.130 0.000 0.989 102 R CB -0.355 29.761 30.300 -0.307 0.000 0.869 102 R HN 0.910 nan 8.270 nan 0.000 0.459 103 E N -0.122 120.077 120.200 -0.001 0.000 2.641 103 E HA 0.062 4.412 4.350 0.000 0.000 0.224 103 E C -0.617 176.095 176.600 0.188 0.000 0.951 103 E CA -0.328 56.168 56.400 0.159 0.000 1.102 103 E CB 0.416 30.146 29.700 0.050 0.000 1.091 103 E HN 0.064 nan 8.360 nan 0.000 0.507 104 K N 0.897 121.377 120.400 0.134 0.000 2.482 104 K HA 0.495 4.815 4.320 0.000 0.000 0.251 104 K C -1.184 175.471 176.600 0.092 0.000 0.936 104 K CA -0.564 55.798 56.287 0.125 0.000 0.791 104 K CB 1.964 34.552 32.500 0.147 0.000 1.213 104 K HN -0.024 nan 8.250 nan 0.000 0.428 105 M N 2.675 122.310 119.600 0.060 0.000 2.259 105 M HA 0.390 4.870 4.480 0.000 0.000 0.304 105 M C -1.120 175.152 176.300 -0.047 0.000 1.019 105 M CA -0.600 54.708 55.300 0.014 0.000 0.922 105 M CB 2.767 35.412 32.600 0.076 0.000 1.600 105 M HN 0.805 nan 8.290 nan 0.000 0.433 106 T N 2.455 116.932 114.554 -0.127 0.000 2.840 106 T HA 0.498 4.848 4.350 0.000 0.000 0.287 106 T C -1.367 173.218 174.700 -0.192 0.000 0.991 106 T CA -0.455 61.491 62.100 -0.256 0.000 0.964 106 T CB 0.714 69.221 68.868 -0.603 0.000 0.954 106 T HN 0.309 nan 8.240 nan 0.000 0.438 107 Y N 2.655 122.859 120.300 -0.160 0.000 2.417 107 Y HA 0.488 5.038 4.550 0.000 0.000 0.336 107 Y C 0.829 176.692 175.900 -0.062 0.000 0.961 107 Y CA -1.045 57.022 58.100 -0.055 0.000 1.215 107 Y CB 0.451 38.909 38.460 -0.003 0.000 1.120 107 Y HN 0.816 nan 8.280 nan 0.000 0.499 108 C N 1.746 121.100 119.300 0.089 0.000 2.707 108 C HA 0.977 5.437 4.460 0.000 0.000 0.313 108 C C -0.236 174.817 174.990 0.104 0.000 1.209 108 C CA -1.356 57.709 59.018 0.078 0.000 1.635 108 C CB 0.697 28.456 27.740 0.031 0.000 2.206 108 C HN 0.690 nan 8.230 nan 0.000 0.485 109 V N -0.624 119.348 119.914 0.098 0.000 2.577 109 V HA 0.700 4.820 4.120 0.000 0.000 0.303 109 V C -0.730 175.414 176.094 0.084 0.000 1.042 109 V CA -0.318 62.037 62.300 0.092 0.000 0.872 109 V CB 1.402 33.287 31.823 0.103 0.000 0.998 109 V HN 1.015 nan 8.190 nan 0.000 0.423 110 E N 3.149 123.394 120.200 0.075 0.000 2.227 110 E HA 0.852 5.202 4.350 0.000 0.000 0.268 110 E C -0.455 176.187 176.600 0.070 0.000 0.990 110 E CA -0.362 56.078 56.400 0.068 0.000 0.856 110 E CB 2.153 31.889 29.700 0.061 0.000 1.159 110 E HN 1.262 nan 8.360 nan 0.000 0.401 111 C N -0.821 118.522 119.300 0.072 0.000 3.056 111 C HA 0.354 4.814 4.460 0.000 0.000 0.336 111 C C -1.261 173.782 174.990 0.089 0.000 1.356 111 C CA -1.154 57.920 59.018 0.092 0.000 1.216 111 C CB -0.451 27.363 27.740 0.123 0.000 1.391 111 C HN 0.732 nan 8.230 nan 0.000 0.445 112 L N 1.921 123.219 121.223 0.124 0.000 2.452 112 L HA 0.386 4.726 4.340 0.000 0.000 0.267 112 L C 1.915 178.788 176.870 0.005 0.000 1.188 112 L CA -0.328 54.551 54.840 0.065 0.000 0.821 112 L CB 0.300 42.410 42.059 0.085 0.000 1.102 112 L HN 0.841 nan 8.230 nan 0.000 0.470 113 R N 0.734 121.215 120.500 -0.032 0.000 2.094 113 R HA -0.182 4.158 4.340 0.000 0.000 0.239 113 R C 1.530 177.774 176.300 -0.093 0.000 1.137 113 R CA 1.968 58.041 56.100 -0.046 0.000 0.943 113 R CB -0.358 29.919 30.300 -0.038 0.000 0.850 113 R HN 0.712 nan 8.270 nan 0.000 0.433 114 D N 0.234 120.510 120.400 -0.208 0.000 2.182 114 D HA -0.146 4.494 4.640 0.000 0.000 0.201 114 D C 0.639 176.803 176.300 -0.227 0.000 0.986 114 D CA 1.205 55.043 54.000 -0.270 0.000 0.847 114 D CB -0.319 40.224 40.800 -0.428 0.000 0.942 114 D HN 0.437 nan 8.370 nan 0.000 0.467 115 H N 0.604 119.693 119.070 0.031 0.000 2.672 115 H HA 0.230 4.786 4.556 0.000 0.000 0.262 115 H C 1.332 176.686 175.328 0.044 0.000 1.577 115 H CA -0.278 55.794 56.048 0.039 0.000 1.183 115 H CB 0.001 29.788 29.762 0.042 0.000 1.546 115 H HN -0.027 nan 8.280 nan 0.000 0.502 116 V N 0.887 120.862 119.914 0.101 0.000 2.423 116 V HA -0.175 3.945 4.120 0.000 0.000 0.233 116 V C 2.245 178.390 176.094 0.085 0.000 1.067 116 V CA 1.514 63.862 62.300 0.080 0.000 1.073 116 V CB -0.041 31.805 31.823 0.039 0.000 0.715 116 V HN 0.538 nan 8.190 nan 0.000 0.485 117 D N -0.017 120.424 120.400 0.069 0.000 2.203 117 D HA -0.237 4.403 4.640 0.000 0.000 0.199 117 D C 1.798 178.131 176.300 0.055 0.000 0.997 117 D CA 2.122 56.162 54.000 0.068 0.000 0.863 117 D CB -0.722 40.117 40.800 0.064 0.000 0.928 117 D HN 0.461 nan 8.370 nan 0.000 0.458 118 T N 0.513 115.117 114.554 0.083 0.000 2.770 118 T HA -0.039 4.311 4.350 0.000 0.000 0.263 118 T C 2.175 176.942 174.700 0.111 0.000 1.039 118 T CA 1.082 63.230 62.100 0.080 0.000 1.142 118 T CB -0.311 68.639 68.868 0.136 0.000 0.868 118 T HN 0.067 nan 8.240 nan 0.000 0.435 119 V N 1.203 121.212 119.914 0.159 0.000 3.141 119 V HA -0.045 4.075 4.120 0.000 0.000 0.265 119 V C 2.213 178.403 176.094 0.161 0.000 1.126 119 V CA 0.998 63.424 62.300 0.209 0.000 1.141 119 V CB -0.637 31.280 31.823 0.157 0.000 0.743 119 V HN 0.338 nan 8.190 nan 0.000 0.492 120 M N 0.263 119.907 119.600 0.073 0.000 2.134 120 M HA -0.044 4.436 4.480 0.000 0.000 0.262 120 M C 2.062 178.320 176.300 -0.070 0.000 1.076 120 M CA 1.755 57.075 55.300 0.033 0.000 1.143 120 M CB -0.582 32.049 32.600 0.051 0.000 1.346 120 M HN 0.370 nan 8.290 nan 0.000 0.421 121 E N -0.807 119.267 120.200 -0.211 0.000 2.132 121 E HA -0.321 4.029 4.350 0.000 0.000 0.218 121 E C 1.864 178.227 176.600 -0.395 0.000 1.058 121 E CA 2.639 58.791 56.400 -0.414 0.000 0.882 121 E CB -0.437 28.867 29.700 -0.659 0.000 0.774 121 E HN 0.680 nan 8.360 nan 0.000 0.467 122 Y N 0.022 120.299 120.300 -0.039 0.000 2.089 122 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 122 Y C 2.426 178.310 175.900 -0.025 0.000 1.139 122 Y CA 0.893 58.974 58.100 -0.031 0.000 1.123 122 Y CB -0.745 37.706 38.460 -0.015 0.000 0.980 122 Y HN 0.190 nan 8.280 nan 0.000 0.493 123 L N 0.733 122.037 121.223 0.135 0.000 1.991 123 L HA -0.277 4.063 4.340 0.000 0.000 0.221 123 L C 2.330 179.206 176.870 0.010 0.000 1.079 123 L CA 1.727 56.619 54.840 0.087 0.000 0.778 123 L CB -1.255 40.857 42.059 0.089 0.000 0.893 123 L HN 0.433 nan 8.230 nan 0.000 0.437 124 L N -0.515 120.690 121.223 -0.031 0.000 1.978 124 L HA -0.331 4.009 4.340 0.000 0.000 0.218 124 L C 2.455 179.267 176.870 -0.097 0.000 1.075 124 L CA 2.225 57.020 54.840 -0.075 0.000 0.767 124 L CB -0.690 41.280 42.059 -0.148 0.000 0.890 124 L HN 0.484 nan 8.230 nan 0.000 0.434 125 N N -0.157 118.474 118.700 -0.114 0.000 2.018 125 N HA -0.206 4.534 4.740 0.000 0.000 0.196 125 N C 1.845 177.307 175.510 -0.080 0.000 1.043 125 N CA 2.092 55.080 53.050 -0.103 0.000 0.856 125 N CB -0.644 37.793 38.487 -0.084 0.000 1.042 125 N HN 0.300 nan 8.380 nan 0.000 0.423 126 V N 1.064 120.960 119.914 -0.030 0.000 2.278 126 V HA -0.272 3.848 4.120 0.000 0.000 0.251 126 V C 2.458 178.470 176.094 -0.137 0.000 1.062 126 V CA 2.469 64.754 62.300 -0.026 0.000 1.038 126 V CB -1.307 30.551 31.823 0.059 0.000 0.646 126 V HN 0.595 nan 8.190 nan 0.000 0.447 127 T N -3.222 111.201 114.554 -0.218 0.000 3.065 127 T HA -0.026 4.324 4.350 0.000 0.000 0.252 127 T C 1.482 176.148 174.700 -0.057 0.000 1.099 127 T CA 1.164 63.091 62.100 -0.288 0.000 1.063 127 T CB 0.089 68.711 68.868 -0.411 0.000 0.948 127 T HN 0.639 nan 8.240 nan 0.000 0.506 128 T N -1.915 112.592 114.554 -0.080 0.000 2.954 128 T HA 0.599 4.949 4.350 0.000 0.000 0.252 128 T C 0.993 175.634 174.700 -0.098 0.000 0.983 128 T CA 0.237 62.307 62.100 -0.049 0.000 0.941 128 T CB 0.180 69.026 68.868 -0.037 0.000 1.141 128 T HN 0.410 nan 8.240 nan 0.000 0.500 129 A N 2.824 125.559 122.820 -0.142 0.000 3.176 129 A HA 0.599 4.919 4.320 0.000 0.000 0.265 129 A C -2.965 174.476 177.584 -0.239 0.000 0.936 129 A CA -1.213 50.724 52.037 -0.167 0.000 1.033 129 A CB 0.595 19.520 19.000 -0.126 0.000 1.158 129 A HN 0.394 nan 8.150 nan 0.000 0.485 130 P HA 0.246 nan 4.420 nan 0.000 0.284 130 P C -0.007 176.882 177.300 -0.686 0.000 1.253 130 P CA 0.058 62.809 63.100 -0.583 0.000 0.800 130 P CB 1.591 32.752 31.700 -0.898 0.000 0.961 131 E N 1.637 121.600 120.200 -0.395 0.000 2.447 131 E HA 0.093 4.443 4.350 0.000 0.000 0.195 131 E C -0.021 176.507 176.600 -0.121 0.000 1.028 131 E CA -0.247 56.028 56.400 -0.208 0.000 0.876 131 E CB -0.367 29.269 29.700 -0.106 0.000 0.885 131 E HN 0.476 nan 8.360 nan 0.000 0.500 132 F N 1.969 121.797 119.950 -0.203 0.000 2.694 132 F HA -0.290 4.237 4.527 0.000 0.000 0.215 132 F C 0.101 175.745 175.800 -0.260 0.000 1.032 132 F CA -0.298 57.539 58.000 -0.271 0.000 0.871 132 F CB -1.228 37.486 39.000 -0.476 0.000 0.776 132 F HN -0.004 nan 8.300 nan 0.000 0.850 133 R N 1.447 121.800 120.500 -0.244 0.000 2.421 133 R HA 0.005 4.345 4.340 0.000 0.000 0.305 133 R C -1.400 174.457 176.300 -0.739 0.000 1.039 133 R CA -1.256 54.417 56.100 -0.711 0.000 1.003 133 R CB 0.170 29.772 30.300 -1.163 0.000 0.959 133 R HN 0.048 nan 8.270 nan 0.000 0.427 134 P HA -0.255 nan 4.420 nan 0.000 0.222 134 P C 0.772 177.995 177.300 -0.129 0.000 1.159 134 P CA 1.740 64.707 63.100 -0.222 0.000 0.920 134 P CB -0.061 31.616 31.700 -0.037 0.000 0.793 135 W N 0.142 121.449 121.300 0.013 0.000 2.380 135 W HA -0.005 4.655 4.660 0.000 0.000 0.317 135 W C 1.981 178.498 176.519 -0.003 0.000 1.196 135 W CA 0.918 58.264 57.345 0.001 0.000 1.307 135 W CB -1.701 27.760 29.460 0.002 0.000 1.157 135 W HN -0.072 nan 8.180 nan 0.000 0.483 136 E N 0.878 120.906 120.200 -0.287 0.000 2.136 136 E HA -0.275 4.075 4.350 0.000 0.000 0.202 136 E C 2.157 178.702 176.600 -0.091 0.000 1.019 136 E CA 2.474 58.811 56.400 -0.104 0.000 0.819 136 E CB -0.479 29.101 29.700 -0.200 0.000 0.739 136 E HN 0.228 nan 8.360 nan 0.000 0.458 137 V N 0.936 120.754 119.914 -0.160 0.000 2.261 137 V HA -0.277 3.843 4.120 0.000 0.000 0.246 137 V C 2.357 178.394 176.094 -0.095 0.000 1.047 137 V CA 2.343 64.556 62.300 -0.145 0.000 1.015 137 V CB -0.844 30.872 31.823 -0.177 0.000 0.642 137 V HN 0.362 nan 8.190 nan 0.000 0.446 138 T N -1.205 113.320 114.554 -0.048 0.000 2.833 138 T HA -0.153 4.197 4.350 0.000 0.000 0.269 138 T C 1.119 175.814 174.700 -0.009 0.000 1.054 138 T CA 1.151 63.238 62.100 -0.021 0.000 1.135 138 T CB -0.281 68.600 68.868 0.021 0.000 0.869 138 T HN 0.384 nan 8.240 nan 0.000 0.466 139 D N 0.994 121.407 120.400 0.021 0.000 3.032 139 D HA 0.267 4.907 4.640 0.000 0.000 0.241 139 D C 0.541 176.837 176.300 -0.008 0.000 1.196 139 D CA 0.121 54.137 54.000 0.027 0.000 0.927 139 D CB 0.595 41.444 40.800 0.081 0.000 1.129 139 D HN 0.194 nan 8.370 nan 0.000 0.458 140 L N -0.719 120.478 121.223 -0.043 0.000 2.459 140 L HA -0.050 4.290 4.340 0.000 0.000 0.276 140 L C 1.564 178.371 176.870 -0.104 0.000 1.104 140 L CA 0.308 55.105 54.840 -0.072 0.000 1.393 140 L CB -0.190 41.817 42.059 -0.087 0.000 2.603 140 L HN -0.188 nan 8.230 nan 0.000 0.550 141 Q N 2.129 121.863 119.800 -0.110 0.000 2.065 141 Q HA -0.161 4.179 4.340 0.000 0.000 0.213 141 Q C -0.768 175.152 176.000 -0.133 0.000 1.012 141 Q CA 2.807 58.530 55.803 -0.134 0.000 0.876 141 Q CB -1.727 26.946 28.738 -0.108 0.000 0.954 141 Q HN 0.498 nan 8.270 nan 0.000 0.413 142 P HA -0.191 nan 4.420 nan 0.000 0.222 142 P C 1.216 178.455 177.300 -0.103 0.000 1.142 142 P CA 1.426 64.471 63.100 -0.090 0.000 0.788 142 P CB 0.049 31.712 31.700 -0.062 0.000 0.767 143 Q N 0.403 120.136 119.800 -0.112 0.000 2.124 143 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 143 Q C 2.283 178.195 176.000 -0.145 0.000 0.977 143 Q CA 1.319 57.055 55.803 -0.112 0.000 0.850 143 Q CB -1.201 27.473 28.738 -0.105 0.000 0.901 143 Q HN 0.250 nan 8.270 nan 0.000 0.429 144 L N -0.168 120.929 121.223 -0.210 0.000 2.083 144 L HA -0.168 4.172 4.340 0.000 0.000 0.209 144 L C 2.386 179.137 176.870 -0.197 0.000 1.083 144 L CA 1.293 55.960 54.840 -0.289 0.000 0.752 144 L CB -0.467 41.322 42.059 -0.450 0.000 0.899 144 L HN 0.146 nan 8.230 nan 0.000 0.433 145 K N -0.280 120.022 120.400 -0.164 0.000 2.113 145 K HA -0.179 4.141 4.320 0.000 0.000 0.208 145 K C 1.999 178.522 176.600 -0.128 0.000 1.047 145 K CA 1.342 57.547 56.287 -0.138 0.000 0.928 145 K CB -0.036 32.401 32.500 -0.106 0.000 0.716 145 K HN 0.118 nan 8.250 nan 0.000 0.446 146 V N 0.368 120.214 119.914 -0.114 0.000 2.436 146 V HA -0.160 3.960 4.120 0.000 0.000 0.240 146 V C 1.772 177.804 176.094 -0.103 0.000 1.040 146 V CA 1.645 63.889 62.300 -0.094 0.000 1.052 146 V CB -0.213 31.566 31.823 -0.073 0.000 0.707 146 V HN 0.332 nan 8.190 nan 0.000 0.469 147 D N 0.676 121.009 120.400 -0.111 0.000 2.170 147 D HA -0.314 4.326 4.640 0.000 0.000 0.193 147 D C 2.051 178.229 176.300 -0.203 0.000 1.004 147 D CA 2.040 55.964 54.000 -0.127 0.000 0.860 147 D CB -0.152 40.597 40.800 -0.085 0.000 0.931 147 D HN 0.429 nan 8.370 nan 0.000 0.448 148 K N -1.006 119.269 120.400 -0.209 0.000 2.486 148 K HA 0.125 4.445 4.320 0.000 0.000 0.194 148 K C 1.614 178.108 176.600 -0.175 0.000 1.033 148 K CA 0.740 56.868 56.287 -0.266 0.000 1.004 148 K CB 0.061 32.400 32.500 -0.268 0.000 0.798 148 K HN 0.166 nan 8.250 nan 0.000 0.495 149 A N 0.622 123.373 122.820 -0.115 0.000 1.911 149 A HA -0.018 4.302 4.320 0.000 0.000 0.212 149 A C 2.095 179.699 177.584 0.033 0.000 1.189 149 A CA 0.927 52.932 52.037 -0.053 0.000 0.639 149 A CB -0.553 18.410 19.000 -0.062 0.000 0.839 149 A HN 0.226 nan 8.150 nan 0.000 0.449 150 V N -1.463 118.456 119.914 0.009 0.000 2.358 150 V HA -0.065 4.055 4.120 0.000 0.000 0.246 150 V C 2.443 178.582 176.094 0.074 0.000 1.047 150 V CA 2.065 64.381 62.300 0.026 0.000 1.035 150 V CB -1.299 30.521 31.823 -0.005 0.000 0.658 150 V HN 0.508 nan 8.190 nan 0.000 0.452 151 A N 0.387 123.263 122.820 0.094 0.000 1.859 151 A HA -0.136 4.184 4.320 0.000 0.000 0.217 151 A C 1.810 179.536 177.584 0.236 0.000 1.198 151 A CA 2.166 54.309 52.037 0.177 0.000 0.629 151 A CB -1.239 17.879 19.000 0.196 0.000 0.830 151 A HN 0.635 nan 8.150 nan 0.000 0.446 152 F N 0.485 120.456 119.950 0.036 0.000 2.738 152 F HA 0.053 4.580 4.527 0.000 0.000 0.301 152 F C 2.040 177.851 175.800 0.019 0.000 1.269 152 F CA 0.748 58.775 58.000 0.044 0.000 1.441 152 F CB -0.764 38.263 39.000 0.045 0.000 1.101 152 F HN 0.399 nan 8.300 nan 0.000 0.545 153 Q N -0.433 119.456 119.800 0.150 0.000 2.389 153 Q HA 0.026 4.366 4.340 0.000 0.000 0.204 153 Q C 0.175 176.189 176.000 0.023 0.000 0.944 153 Q CA 0.363 56.212 55.803 0.078 0.000 0.908 153 Q CB 0.319 29.090 28.738 0.055 0.000 1.002 153 Q HN 0.186 nan 8.270 nan 0.000 0.493 154 S N 1.170 116.873 115.700 0.006 0.000 2.461 154 S HA 0.245 4.715 4.470 0.000 0.000 0.322 154 S C -2.267 172.274 174.600 -0.098 0.000 1.063 154 S CA -1.301 56.878 58.200 -0.034 0.000 1.120 154 S CB 1.445 64.641 63.200 -0.005 0.000 0.968 154 S HN 0.080 nan 8.310 nan 0.000 0.467 155 P HA -0.210 nan 4.420 nan 0.000 0.220 155 P C 1.680 178.851 177.300 -0.215 0.000 1.144 155 P CA 0.798 63.723 63.100 -0.291 0.000 0.800 155 P CB 0.136 31.472 31.700 -0.607 0.000 0.772 156 Q N -0.045 119.720 119.800 -0.058 0.000 2.173 156 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 156 Q C 1.754 177.769 176.000 0.026 0.000 0.989 156 Q CA 1.671 57.590 55.803 0.193 0.000 0.872 156 Q CB -0.590 28.250 28.738 0.169 0.000 0.909 156 Q HN 0.166 nan 8.270 nan 0.000 0.420 157 V N -0.186 119.654 119.914 -0.123 0.000 3.608 157 V HA 0.089 4.210 4.120 0.000 0.000 0.269 157 V C 1.753 177.588 176.094 -0.431 0.000 1.245 157 V CA 1.241 63.376 62.300 -0.275 0.000 1.138 157 V CB 0.158 31.778 31.823 -0.339 0.000 0.841 157 V HN 0.488 nan 8.190 nan 0.000 0.451 158 G N 0.150 108.758 108.800 -0.320 0.000 2.396 158 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 158 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 158 G C 1.565 176.387 174.900 -0.130 0.000 1.166 158 G CA 1.365 46.325 45.100 -0.233 0.000 0.793 158 G HN 0.646 nan 8.290 nan 0.000 0.533 159 V N -1.411 118.428 119.914 -0.125 0.000 2.649 159 V HA 0.162 4.282 4.120 0.000 0.000 0.248 159 V C 2.491 178.474 176.094 -0.185 0.000 1.054 159 V CA 0.471 62.687 62.300 -0.140 0.000 1.073 159 V CB -0.504 31.210 31.823 -0.181 0.000 0.699 159 V HN 0.142 nan 8.190 nan 0.000 0.463 160 L N 0.156 121.252 121.223 -0.213 0.000 2.127 160 L HA -0.093 4.247 4.340 0.000 0.000 0.211 160 L C 2.913 179.738 176.870 -0.074 0.000 1.089 160 L CA 1.993 56.733 54.840 -0.167 0.000 0.757 160 L CB -1.005 40.955 42.059 -0.165 0.000 0.899 160 L HN 0.486 nan 8.230 nan 0.000 0.434 161 E N -0.195 119.931 120.200 -0.125 0.000 2.046 161 E HA -0.128 4.222 4.350 0.000 0.000 0.190 161 E C 1.846 178.458 176.600 0.020 0.000 0.982 161 E CA 0.684 57.038 56.400 -0.076 0.000 0.800 161 E CB -0.121 29.559 29.700 -0.033 0.000 0.756 161 E HN 0.522 nan 8.360 nan 0.000 0.449 162 N N 1.042 119.753 118.700 0.018 0.000 2.309 162 N HA -0.116 4.624 4.740 0.000 0.000 0.182 162 N C 1.963 177.494 175.510 0.035 0.000 1.018 162 N CA 0.303 53.380 53.050 0.044 0.000 0.876 162 N CB -0.179 38.322 38.487 0.025 0.000 0.972 162 N HN 0.072 nan 8.380 nan 0.000 0.434 163 L N 1.356 122.581 121.223 0.003 0.000 1.932 163 L HA -0.174 4.166 4.340 0.000 0.000 0.217 163 L C 1.896 178.792 176.870 0.043 0.000 1.077 163 L CA 1.935 56.759 54.840 -0.027 0.000 0.765 163 L CB -1.053 40.953 42.059 -0.088 0.000 0.888 163 L HN 0.121 nan 8.230 nan 0.000 0.433 164 H N -0.460 118.589 119.070 -0.034 0.000 2.400 164 H HA -0.206 4.350 4.556 0.000 0.000 0.295 164 H C 2.057 177.391 175.328 0.011 0.000 1.118 164 H CA 1.716 57.722 56.048 -0.069 0.000 1.256 164 H CB -0.677 28.998 29.762 -0.145 0.000 1.365 164 H HN 0.560 nan 8.280 nan 0.000 0.502 165 A N 0.674 123.601 122.820 0.180 0.000 1.845 165 A HA -0.018 4.302 4.320 0.000 0.000 0.215 165 A C 2.329 180.138 177.584 0.375 0.000 1.195 165 A CA 1.554 53.730 52.037 0.231 0.000 0.616 165 A CB -1.055 18.062 19.000 0.195 0.000 0.832 165 A HN 0.451 nan 8.150 nan 0.000 0.443 166 A N -1.194 121.753 122.820 0.212 0.000 2.265 166 A HA 0.499 4.820 4.320 0.000 0.000 0.213 166 A C 1.661 179.125 177.584 -0.199 0.000 1.255 166 A CA 1.242 53.241 52.037 -0.063 0.000 0.862 166 A CB -0.678 18.187 19.000 -0.225 0.000 0.852 166 A HN 0.960 nan 8.150 nan 0.000 0.484 167 A N -1.635 121.227 122.820 0.069 0.000 2.026 167 A HA 0.567 4.887 4.320 0.000 0.000 0.198 167 A C 0.601 178.142 177.584 -0.071 0.000 1.390 167 A CA 0.362 52.333 52.037 -0.108 0.000 0.915 167 A CB 0.198 19.226 19.000 0.046 0.000 0.974 167 A HN 0.348 nan 8.150 nan 0.000 0.477 168 Y N -0.762 119.534 120.300 -0.008 0.000 2.772 168 Y HA 0.595 5.145 4.550 0.000 0.000 0.324 168 Y C 1.018 177.034 175.900 0.194 0.000 1.169 168 Y CA -1.118 57.015 58.100 0.055 0.000 1.198 168 Y CB 0.916 39.389 38.460 0.022 0.000 1.402 168 Y HN -0.042 nan 8.280 nan 0.000 0.577 169 K N -0.811 119.740 120.400 0.252 0.000 2.529 169 K HA 0.238 4.558 4.320 0.000 0.000 0.215 169 K C -0.522 176.113 176.600 0.059 0.000 1.286 169 K CA 0.450 56.767 56.287 0.050 0.000 0.997 169 K CB 1.292 33.768 32.500 -0.040 0.000 1.063 169 K HN 0.795 nan 8.250 nan 0.000 0.590 170 T N -4.007 110.626 114.554 0.132 0.000 2.731 170 T HA 0.647 4.997 4.350 0.000 0.000 0.300 170 T C 0.742 175.492 174.700 0.083 0.000 1.283 170 T CA -0.349 61.801 62.100 0.083 0.000 1.005 170 T CB 1.488 70.387 68.868 0.052 0.000 1.420 170 T HN -0.015 nan 8.240 nan 0.000 0.503 171 A N 0.718 123.547 122.820 0.016 0.000 5.017 171 A HA -0.278 4.042 4.320 0.000 0.000 0.368 171 A C 1.898 179.429 177.584 -0.090 0.000 1.562 171 A CA 2.750 54.755 52.037 -0.054 0.000 0.699 171 A CB -2.268 16.678 19.000 -0.091 0.000 1.542 171 A HN 1.247 nan 8.150 nan 0.000 0.438 172 L N -0.440 120.713 121.223 -0.116 0.000 2.353 172 L HA -0.023 4.317 4.340 0.000 0.000 0.220 172 L C 2.835 179.506 176.870 -0.332 0.000 1.133 172 L CA 1.073 55.727 54.840 -0.310 0.000 0.798 172 L CB -0.513 41.277 42.059 -0.447 0.000 0.922 172 L HN 0.737 nan 8.230 nan 0.000 0.445 173 A N -0.831 121.903 122.820 -0.144 0.000 2.167 173 A HA -0.023 4.297 4.320 0.000 0.000 0.214 173 A C 0.955 178.544 177.584 0.008 0.000 1.151 173 A CA 0.349 52.379 52.037 -0.013 0.000 0.735 173 A CB -0.392 18.705 19.000 0.162 0.000 0.802 173 A HN 0.335 nan 8.150 nan 0.000 0.467 174 N N 0.957 119.641 118.700 -0.027 0.000 2.503 174 N HA 0.270 5.010 4.740 0.000 0.000 0.267 174 N C -2.719 172.763 175.510 -0.047 0.000 1.214 174 N CA -1.383 51.660 53.050 -0.011 0.000 0.959 174 N CB 0.371 38.857 38.487 -0.002 0.000 1.142 174 N HN 0.214 nan 8.380 nan 0.000 0.455 175 P HA 0.055 nan 4.420 nan 0.000 0.277 175 P C 0.553 177.799 177.300 -0.089 0.000 1.240 175 P CA -0.416 62.660 63.100 -0.040 0.000 0.798 175 P CB 1.099 32.827 31.700 0.047 0.000 0.979 176 L N 2.039 123.135 121.223 -0.212 0.000 2.446 176 L HA 0.198 4.538 4.340 0.000 0.000 0.219 176 L C 0.193 176.886 176.870 -0.294 0.000 1.116 176 L CA 0.359 54.994 54.840 -0.341 0.000 0.844 176 L CB -0.922 40.783 42.059 -0.590 0.000 0.970 176 L HN 0.304 nan 8.230 nan 0.000 0.457 177 Y N -0.950 119.328 120.300 -0.035 0.000 2.326 177 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 177 Y C 0.463 176.464 175.900 0.169 0.000 0.962 177 Y CA -1.435 56.668 58.100 0.006 0.000 1.167 177 Y CB 1.172 39.742 38.460 0.183 0.000 1.148 177 Y HN -0.142 nan 8.280 nan 0.000 0.463 178 C N 8.111 127.735 119.300 0.540 0.000 2.155 178 C HA -0.020 4.440 4.460 0.000 0.000 0.396 178 C C -1.548 173.452 174.990 0.016 0.000 1.545 178 C CA -1.309 57.805 59.018 0.159 0.000 1.442 178 C CB -0.656 27.079 27.740 -0.008 0.000 2.553 178 C HN 0.528 nan 8.230 nan 0.000 0.598 179 P HA 0.074 nan 4.420 nan 0.000 0.269 179 P C 0.518 177.725 177.300 -0.155 0.000 1.217 179 P CA 0.359 63.403 63.100 -0.093 0.000 0.783 179 P CB 0.579 32.207 31.700 -0.121 0.000 0.898 180 D N 1.037 121.388 120.400 -0.082 0.000 2.092 180 D HA -0.205 4.435 4.640 0.000 0.000 0.193 180 D C 1.890 178.168 176.300 -0.037 0.000 0.994 180 D CA 1.772 55.731 54.000 -0.068 0.000 0.828 180 D CB -1.090 39.693 40.800 -0.029 0.000 0.963 180 D HN 0.581 nan 8.370 nan 0.000 0.450 181 Y N 1.386 121.668 120.300 -0.030 0.000 2.193 181 Y HA -0.135 4.416 4.550 0.000 0.000 0.285 181 Y C 1.818 177.701 175.900 -0.028 0.000 1.166 181 Y CA 1.348 59.434 58.100 -0.025 0.000 1.181 181 Y CB -0.666 37.786 38.460 -0.013 0.000 0.976 181 Y HN -0.173 nan 8.280 nan 0.000 0.520 182 R N 0.622 120.766 120.500 -0.594 0.000 2.313 182 R HA 0.129 4.469 4.340 0.000 0.000 0.199 182 R C -0.100 176.068 176.300 -0.222 0.000 0.958 182 R CA -0.182 55.654 56.100 -0.439 0.000 1.047 182 R CB -0.053 29.868 30.300 -0.631 0.000 0.955 182 R HN 0.259 nan 8.270 nan 0.000 0.481 183 I N 1.257 121.725 120.570 -0.171 0.000 2.587 183 I HA -0.032 4.138 4.170 0.000 0.000 0.284 183 I C 1.423 177.478 176.117 -0.103 0.000 1.134 183 I CA 1.131 62.343 61.300 -0.146 0.000 1.410 183 I CB 0.436 38.359 38.000 -0.128 0.000 1.392 183 I HN 0.512 nan 8.210 nan 0.000 0.545 184 G N 6.308 115.039 108.800 -0.115 0.000 2.179 184 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 184 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 184 G C 1.030 175.893 174.900 -0.061 0.000 0.977 184 G CA 0.219 45.269 45.100 -0.084 0.000 0.641 184 G HN 0.609 nan 8.290 nan 0.000 0.533 185 K N -0.303 120.060 120.400 -0.062 0.000 2.358 185 K HA 0.412 4.732 4.320 0.000 0.000 0.197 185 K C 1.019 177.592 176.600 -0.045 0.000 1.025 185 K CA -0.309 55.960 56.287 -0.031 0.000 1.104 185 K CB 0.450 32.957 32.500 0.011 0.000 0.855 185 K HN 0.468 nan 8.250 nan 0.000 0.531 186 I N 1.847 122.365 120.570 -0.086 0.000 2.638 186 I HA -0.022 4.148 4.170 0.000 0.000 0.286 186 I C 1.025 177.090 176.117 -0.088 0.000 1.088 186 I CA -0.072 61.168 61.300 -0.099 0.000 1.397 186 I CB 1.090 38.996 38.000 -0.156 0.000 1.414 186 I HN 0.103 nan 8.210 nan 0.000 0.566 187 T N 0.295 114.805 114.554 -0.074 0.000 2.937 187 T HA 0.189 4.539 4.350 0.000 0.000 0.283 187 T C 0.799 175.439 174.700 -0.100 0.000 1.012 187 T CA -0.485 61.579 62.100 -0.060 0.000 0.997 187 T CB 1.735 70.596 68.868 -0.012 0.000 1.136 187 T HN 0.526 nan 8.240 nan 0.000 0.551 188 S N -0.520 115.142 115.700 -0.064 0.000 2.395 188 S HA -0.037 4.433 4.470 0.000 0.000 0.225 188 S C 1.697 176.332 174.600 0.057 0.000 1.027 188 S CA 1.171 59.348 58.200 -0.038 0.000 0.965 188 S CB -0.732 62.481 63.200 0.021 0.000 0.812 188 S HN 0.763 nan 8.310 nan 0.000 0.482 189 E N 1.442 121.639 120.200 -0.005 0.000 2.051 189 E HA -0.110 4.240 4.350 0.000 0.000 0.192 189 E C 2.353 178.821 176.600 -0.220 0.000 0.991 189 E CA 1.339 57.636 56.400 -0.172 0.000 0.799 189 E CB -0.272 29.377 29.700 -0.085 0.000 0.748 189 E HN 0.595 nan 8.360 nan 0.000 0.449 190 Q N 0.129 119.912 119.800 -0.028 0.000 2.096 190 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 190 Q C 2.269 178.277 176.000 0.012 0.000 0.982 190 Q CA 1.098 56.932 55.803 0.053 0.000 0.850 190 Q CB -0.246 28.502 28.738 0.017 0.000 0.901 190 Q HN 0.312 nan 8.270 nan 0.000 0.422 191 L N -0.395 120.739 121.223 -0.149 0.000 1.943 191 L HA -0.269 4.071 4.340 0.000 0.000 0.215 191 L C 2.263 179.139 176.870 0.009 0.000 1.074 191 L CA 1.830 56.484 54.840 -0.310 0.000 0.759 191 L CB -0.933 40.548 42.059 -0.963 0.000 0.888 191 L HN 0.331 nan 8.230 nan 0.000 0.433 192 H N -1.000 118.165 119.070 0.158 0.000 2.268 192 H HA -0.259 4.297 4.556 0.000 0.000 0.288 192 H C 2.396 177.778 175.328 0.089 0.000 1.088 192 H CA 2.286 58.421 56.048 0.145 0.000 1.182 192 H CB -0.363 29.355 29.762 -0.074 0.000 1.348 192 H HN 0.354 nan 8.280 nan 0.000 0.499 193 H N -0.827 118.396 119.070 0.256 0.000 2.325 193 H HA -0.205 4.351 4.556 0.000 0.000 0.293 193 H C 2.336 177.737 175.328 0.121 0.000 1.106 193 H CA 1.659 57.794 56.048 0.145 0.000 1.247 193 H CB -1.141 28.691 29.762 0.116 0.000 1.359 193 H HN 0.368 nan 8.280 nan 0.000 0.488 194 F N 1.092 121.117 119.950 0.126 0.000 2.091 194 F HA -0.236 4.291 4.527 0.000 0.000 0.299 194 F C 2.484 178.267 175.800 -0.029 0.000 1.103 194 F CA 1.280 59.305 58.000 0.041 0.000 1.228 194 F CB -0.419 38.570 39.000 -0.019 0.000 0.984 194 F HN -0.099 nan 8.300 nan 0.000 0.477 195 V N 0.555 120.550 119.914 0.135 0.000 2.270 195 V HA -0.324 3.796 4.120 0.000 0.000 0.245 195 V C 2.257 178.321 176.094 -0.049 0.000 1.043 195 V CA 2.299 64.510 62.300 -0.149 0.000 1.014 195 V CB -0.875 30.821 31.823 -0.212 0.000 0.645 195 V HN 0.406 nan 8.190 nan 0.000 0.447 196 Q N 0.017 119.841 119.800 0.040 0.000 2.197 196 Q HA -0.217 4.123 4.340 0.000 0.000 0.207 196 Q C 1.969 177.987 176.000 0.030 0.000 0.984 196 Q CA 1.544 57.382 55.803 0.057 0.000 0.869 196 Q CB -0.298 28.506 28.738 0.110 0.000 0.906 196 Q HN 0.647 nan 8.270 nan 0.000 0.426 197 N N -0.035 118.658 118.700 -0.012 0.000 2.336 197 N HA -0.008 4.732 4.740 0.000 0.000 0.177 197 N C 1.170 176.615 175.510 -0.109 0.000 1.018 197 N CA 0.773 53.786 53.050 -0.060 0.000 0.878 197 N CB 0.074 38.508 38.487 -0.088 0.000 0.997 197 N HN 0.314 nan 8.380 nan 0.000 0.433 198 N N -0.259 118.334 118.700 -0.179 0.000 2.407 198 N HA 0.055 4.795 4.740 0.000 0.000 0.182 198 N C -0.368 175.223 175.510 0.134 0.000 1.079 198 N CA 0.054 53.010 53.050 -0.157 0.000 0.882 198 N CB 0.249 38.431 38.487 -0.507 0.000 1.106 198 N HN 0.011 nan 8.380 nan 0.000 0.461 199 F N 2.767 122.662 119.950 -0.092 0.000 2.659 199 F HA 0.155 4.682 4.527 0.000 0.000 0.360 199 F C 0.809 176.593 175.800 -0.027 0.000 1.218 199 F CA -0.623 57.360 58.000 -0.029 0.000 1.317 199 F CB -0.730 38.274 39.000 0.007 0.000 1.697 199 F HN -0.206 nan 8.300 nan 0.000 0.637 200 T N -2.715 111.902 114.554 0.105 0.000 2.812 200 T HA 0.353 4.703 4.350 0.000 0.000 0.282 200 T C 1.202 175.924 174.700 0.036 0.000 0.990 200 T CA -0.101 62.036 62.100 0.061 0.000 0.960 200 T CB 1.643 70.536 68.868 0.041 0.000 0.948 200 T HN 0.365 nan 8.240 nan 0.000 0.438 201 S N 4.113 119.835 115.700 0.037 0.000 2.570 201 S HA -0.406 4.064 4.470 0.000 0.000 0.328 201 S C 2.353 176.969 174.600 0.026 0.000 1.282 201 S CA 2.011 60.229 58.200 0.030 0.000 1.204 201 S CB -1.716 61.502 63.200 0.030 0.000 1.271 201 S HN 1.647 nan 8.310 nan 0.000 0.449 202 A N 1.833 124.669 122.820 0.026 0.000 2.084 202 A HA -0.082 4.239 4.320 0.000 0.000 0.221 202 A C 2.335 179.934 177.584 0.025 0.000 1.161 202 A CA 1.685 53.738 52.037 0.026 0.000 0.653 202 A CB -0.580 18.436 19.000 0.027 0.000 0.802 202 A HN 0.781 nan 8.150 nan 0.000 0.457 203 R N -1.770 118.740 120.500 0.017 0.000 2.362 203 R HA 0.362 4.703 4.340 0.000 0.000 0.227 203 R C -0.056 176.244 176.300 -0.000 0.000 0.905 203 R CA -0.029 56.075 56.100 0.007 0.000 1.067 203 R CB 0.202 30.489 30.300 -0.020 0.000 1.078 203 R HN 0.442 nan 8.270 nan 0.000 0.516 204 M N 0.487 120.091 119.600 0.006 0.000 2.404 204 M HA 0.512 4.992 4.480 0.000 0.000 0.338 204 M C -0.845 175.485 176.300 0.049 0.000 1.150 204 M CA -0.714 54.593 55.300 0.013 0.000 1.016 204 M CB 2.301 34.897 32.600 -0.007 0.000 1.672 204 M HN -0.046 nan 8.290 nan 0.000 0.448 205 A N 2.963 125.838 122.820 0.093 0.000 2.375 205 A HA 0.644 4.964 4.320 0.000 0.000 0.295 205 A C -1.408 176.277 177.584 0.168 0.000 1.066 205 A CA -0.625 51.472 52.037 0.100 0.000 0.722 205 A CB 1.095 20.128 19.000 0.056 0.000 1.206 205 A HN 0.768 nan 8.150 nan 0.000 0.435 206 L N 4.991 126.288 121.223 0.122 0.000 2.389 206 L HA 0.456 4.796 4.340 0.000 0.000 0.265 206 L C -0.034 176.919 176.870 0.137 0.000 1.167 206 L CA 0.149 55.072 54.840 0.139 0.000 1.045 206 L CB -0.323 41.787 42.059 0.084 0.000 1.351 206 L HN 0.484 nan 8.230 nan 0.000 0.419 207 V N 2.551 122.589 119.914 0.207 0.000 3.815 207 V HA 0.824 4.944 4.120 0.000 0.000 0.269 207 V C 0.878 177.069 176.094 0.160 0.000 0.928 207 V CA 0.009 62.391 62.300 0.136 0.000 0.912 207 V CB 0.383 32.232 31.823 0.044 0.000 1.227 207 V HN 0.912 nan 8.190 nan 0.000 0.404 208 G N -0.585 108.297 108.800 0.136 0.000 2.542 208 G HA2 0.121 4.081 3.960 0.000 0.000 0.391 208 G HA3 0.121 4.081 3.960 0.000 0.000 0.391 208 G C -1.165 173.768 174.900 0.056 0.000 1.551 208 G CA -0.623 44.541 45.100 0.106 0.000 0.946 208 G HN 0.482 nan 8.290 nan 0.000 0.662 209 I N 1.239 121.835 120.570 0.044 0.000 4.088 209 I HA 0.555 4.726 4.170 0.000 0.000 0.239 209 I C 2.099 178.207 176.117 -0.014 0.000 1.479 209 I CA 0.098 61.404 61.300 0.009 0.000 0.897 209 I CB 0.420 38.428 38.000 0.015 0.000 1.709 209 I HN 1.430 nan 8.210 nan 0.000 0.750 210 G N 0.848 109.624 108.800 -0.039 0.000 2.327 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.297 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.297 210 G C 0.028 174.866 174.900 -0.103 0.000 0.994 210 G CA 0.991 46.049 45.100 -0.070 0.000 0.735 210 G HN 0.668 nan 8.290 nan 0.000 0.518 211 V N -4.857 114.997 119.914 -0.098 0.000 3.159 211 V HA 0.773 4.893 4.120 0.000 0.000 0.308 211 V C 0.079 176.113 176.094 -0.100 0.000 1.190 211 V CA -1.607 60.634 62.300 -0.099 0.000 1.037 211 V CB 1.820 33.614 31.823 -0.049 0.000 1.060 211 V HN 0.281 nan 8.190 nan 0.000 0.437 212 K N 0.171 120.516 120.400 -0.092 0.000 2.298 212 K HA 0.229 4.549 4.320 0.000 0.000 0.280 212 K C 0.987 177.584 176.600 -0.006 0.000 1.032 212 K CA -0.102 56.153 56.287 -0.053 0.000 0.958 212 K CB 0.541 33.013 32.500 -0.047 0.000 0.978 212 K HN 0.970 nan 8.250 nan 0.000 0.472 213 H N 2.264 121.303 119.070 -0.052 0.000 2.390 213 H HA -0.171 4.385 4.556 0.000 0.000 0.298 213 H C 1.618 176.929 175.328 -0.028 0.000 1.106 213 H CA 2.657 58.684 56.048 -0.036 0.000 1.297 213 H CB 0.189 29.932 29.762 -0.032 0.000 1.375 213 H HN 0.770 nan 8.280 nan 0.000 0.509 214 S N 0.027 115.714 115.700 -0.022 0.000 2.365 214 S HA -0.226 4.244 4.470 0.000 0.000 0.225 214 S C 1.754 176.281 174.600 -0.123 0.000 1.039 214 S CA 1.494 59.655 58.200 -0.065 0.000 1.033 214 S CB -0.285 62.907 63.200 -0.014 0.000 0.887 214 S HN 0.514 nan 8.310 nan 0.000 0.447 215 D N 1.883 122.223 120.400 -0.100 0.000 2.075 215 D HA -0.028 4.612 4.640 0.000 0.000 0.196 215 D C 1.952 178.181 176.300 -0.118 0.000 0.985 215 D CA 0.997 54.941 54.000 -0.093 0.000 0.834 215 D CB -0.765 39.999 40.800 -0.060 0.000 0.987 215 D HN 0.325 nan 8.370 nan 0.000 0.452 216 L N 1.122 122.268 121.223 -0.127 0.000 2.456 216 L HA -0.195 4.145 4.340 0.000 0.000 0.225 216 L C 1.891 178.656 176.870 -0.174 0.000 1.142 216 L CA 1.561 56.329 54.840 -0.119 0.000 0.796 216 L CB -0.318 41.676 42.059 -0.108 0.000 0.920 216 L HN -0.046 nan 8.230 nan 0.000 0.446 217 K N -1.191 119.054 120.400 -0.258 0.000 2.056 217 K HA -0.161 4.159 4.320 0.000 0.000 0.205 217 K C 2.106 178.620 176.600 -0.144 0.000 1.035 217 K CA 0.953 57.098 56.287 -0.236 0.000 0.955 217 K CB -0.268 32.057 32.500 -0.291 0.000 0.769 217 K HN 0.411 nan 8.250 nan 0.000 0.447 218 Q N 0.714 120.427 119.800 -0.146 0.000 2.156 218 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 218 Q C 1.821 177.692 176.000 -0.215 0.000 0.995 218 Q CA 2.218 57.922 55.803 -0.164 0.000 0.877 218 Q CB -0.087 28.552 28.738 -0.166 0.000 0.920 218 Q HN 0.231 nan 8.270 nan 0.000 0.416 219 V N 0.872 120.691 119.914 -0.159 0.000 2.216 219 V HA -0.324 3.796 4.120 0.000 0.000 0.242 219 V C 2.411 178.514 176.094 0.014 0.000 1.042 219 V CA 1.951 64.202 62.300 -0.082 0.000 0.991 219 V CB -1.506 30.360 31.823 0.073 0.000 0.633 219 V HN 0.610 nan 8.190 nan 0.000 0.449 220 A N 0.703 123.537 122.820 0.023 0.000 1.909 220 A HA -0.381 3.939 4.320 0.000 0.000 0.221 220 A C 2.125 179.731 177.584 0.035 0.000 1.223 220 A CA 3.020 55.081 52.037 0.040 0.000 0.658 220 A CB -0.822 18.182 19.000 0.007 0.000 0.831 220 A HN 0.860 nan 8.150 nan 0.000 0.462 221 E N -0.434 119.757 120.200 -0.014 0.000 1.997 221 E HA -0.180 4.170 4.350 0.000 0.000 0.196 221 E C 1.415 178.011 176.600 -0.006 0.000 0.990 221 E CA 0.649 57.042 56.400 -0.012 0.000 0.845 221 E CB -0.608 29.071 29.700 -0.034 0.000 0.795 221 E HN 0.591 nan 8.360 nan 0.000 0.479 222 Q N 0.219 119.970 119.800 -0.082 0.000 2.465 222 Q HA 0.037 4.377 4.340 0.000 0.000 0.237 222 Q C -0.817 175.142 176.000 -0.069 0.000 1.288 222 Q CA 0.326 56.069 55.803 -0.100 0.000 0.888 222 Q CB -0.338 28.274 28.738 -0.210 0.000 1.570 222 Q HN 0.617 nan 8.270 nan 0.000 0.532 223 F N 0.683 120.621 119.950 -0.020 0.000 1.728 223 F HA -0.132 4.395 4.527 0.000 0.000 0.447 223 F C -0.323 175.465 175.800 -0.020 0.000 0.971 223 F CA -0.600 57.386 58.000 -0.023 0.000 0.907 223 F CB 0.141 39.125 39.000 -0.028 0.000 1.492 223 F HN 0.238 nan 8.300 nan 0.000 0.329 224 L N 3.021 124.350 121.223 0.178 0.000 2.278 224 L HA 0.330 4.670 4.340 0.000 0.000 0.287 224 L C -0.678 176.228 176.870 0.060 0.000 1.072 224 L CA 0.191 55.084 54.840 0.088 0.000 0.819 224 L CB 0.919 43.021 42.059 0.072 0.000 1.176 224 L HN 0.187 nan 8.230 nan 0.000 0.435 225 N N 2.349 121.072 118.700 0.039 0.000 3.201 225 N HA 0.560 5.300 4.740 0.000 0.000 0.344 225 N C 0.707 176.231 175.510 0.024 0.000 1.465 225 N CA -0.685 52.382 53.050 0.029 0.000 0.731 225 N CB 0.937 39.436 38.487 0.020 0.000 1.677 225 N HN 0.362 nan 8.380 nan 0.000 0.631 226 I N -2.583 117.998 120.570 0.019 0.000 3.765 226 I HA -0.364 3.807 4.170 0.000 0.000 0.162 226 I C 0.961 177.097 176.117 0.032 0.000 0.353 226 I CA 1.220 62.532 61.300 0.021 0.000 1.248 226 I CB -2.149 35.861 38.000 0.016 0.000 1.086 226 I HN 0.595 nan 8.210 nan 0.000 0.235 227 R N 2.633 123.154 120.500 0.035 0.000 0.578 227 R HA 0.385 4.725 4.340 0.000 0.000 0.048 227 R C 1.102 177.420 176.300 0.031 0.000 0.480 227 R CA 0.650 56.773 56.100 0.039 0.000 2.166 227 R CB -1.096 29.226 30.300 0.038 0.000 0.498 227 R HN 0.597 nan 8.270 nan 0.000 0.803 228 S N -1.497 114.219 115.700 0.028 0.000 3.391 228 S HA 0.105 4.575 4.470 0.000 0.000 0.458 228 S C 0.074 174.688 174.600 0.023 0.000 0.812 228 S CA 0.076 58.291 58.200 0.024 0.000 1.366 228 S CB -2.165 61.047 63.200 0.021 0.000 0.943 228 S HN 1.536 nan 8.310 nan 0.000 0.680 229 G N 0.763 109.577 108.800 0.023 0.000 2.356 229 G HA2 0.700 4.660 3.960 0.000 0.000 0.300 229 G HA3 0.700 4.660 3.960 0.000 0.000 0.300 229 G C -0.167 174.747 174.900 0.023 0.000 1.331 229 G CA 0.007 45.120 45.100 0.022 0.000 0.905 229 G HN 1.832 nan 8.290 nan 0.000 0.587 230 A N -0.841 121.993 122.820 0.023 0.000 2.508 230 A HA 0.733 5.053 4.320 0.000 0.000 0.250 230 A C 1.791 179.390 177.584 0.025 0.000 1.208 230 A CA 1.436 53.489 52.037 0.027 0.000 0.960 230 A CB -0.450 18.569 19.000 0.032 0.000 1.099 230 A HN 2.832 nan 8.150 nan 0.000 0.542 231 G N 0.109 108.920 108.800 0.017 0.000 2.564 231 G HA2 -0.264 3.697 3.960 0.000 0.000 0.309 231 G HA3 -0.264 3.697 3.960 0.000 0.000 0.309 231 G C 0.346 175.257 174.900 0.018 0.000 1.320 231 G CA 0.248 45.353 45.100 0.008 0.000 0.941 231 G HN 0.775 nan 8.290 nan 0.000 0.543 232 T N 0.679 115.239 114.554 0.010 0.000 2.903 232 T HA 0.459 4.809 4.350 0.000 0.000 0.314 232 T C 0.684 175.442 174.700 0.096 0.000 1.078 232 T CA 0.678 62.803 62.100 0.040 0.000 1.114 232 T CB 0.752 69.638 68.868 0.031 0.000 0.987 232 T HN 0.772 nan 8.240 nan 0.000 0.548 233 S N 1.675 117.432 115.700 0.094 0.000 2.489 233 S HA 0.381 4.851 4.470 0.000 0.000 0.291 233 S C 0.237 174.895 174.600 0.096 0.000 1.151 233 S CA -0.734 57.529 58.200 0.105 0.000 1.082 233 S CB 1.439 64.674 63.200 0.059 0.000 1.019 233 S HN 0.713 nan 8.310 nan 0.000 0.492 234 S N 2.683 118.418 115.700 0.058 0.000 2.510 234 S HA 0.411 4.881 4.470 0.000 0.000 0.279 234 S C 0.461 174.994 174.600 -0.112 0.000 1.284 234 S CA -0.867 57.220 58.200 -0.188 0.000 1.059 234 S CB -0.002 62.826 63.200 -0.621 0.000 0.901 234 S HN 0.872 nan 8.310 nan 0.000 0.491 235 A N 6.158 128.925 122.820 -0.088 0.000 2.561 235 A HA 0.154 4.474 4.320 0.000 0.000 0.251 235 A C 0.579 178.140 177.584 -0.038 0.000 1.062 235 A CA 0.141 52.155 52.037 -0.038 0.000 0.761 235 A CB -0.206 18.783 19.000 -0.019 0.000 0.986 235 A HN 0.892 nan 8.150 nan 0.000 0.510 236 K N 1.654 122.048 120.400 -0.010 0.000 2.530 236 K HA 0.097 4.417 4.320 0.000 0.000 0.280 236 K C 0.604 177.223 176.600 0.030 0.000 1.004 236 K CA 0.661 56.953 56.287 0.008 0.000 1.071 236 K CB 0.241 32.752 32.500 0.019 0.000 0.876 236 K HN 0.784 nan 8.250 nan 0.000 0.487 237 A N 3.837 126.692 122.820 0.058 0.000 2.444 237 A HA 0.114 4.435 4.320 0.000 0.000 0.273 237 A C 0.069 177.707 177.584 0.090 0.000 1.136 237 A CA -0.079 52.036 52.037 0.129 0.000 0.799 237 A CB 0.031 19.173 19.000 0.236 0.000 1.081 237 A HN 0.626 nan 8.150 nan 0.000 0.509 238 T N 2.140 116.742 114.554 0.080 0.000 2.928 238 T HA 0.414 4.764 4.350 0.000 0.000 0.284 238 T C -0.487 174.208 174.700 -0.008 0.000 1.008 238 T CA 0.071 62.201 62.100 0.049 0.000 1.057 238 T CB 0.745 69.647 68.868 0.058 0.000 1.018 238 T HN 0.502 nan 8.240 nan 0.000 0.493 239 Y N 0.970 121.196 120.300 -0.124 0.000 2.334 239 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 239 Y C -0.004 175.927 175.900 0.053 0.000 1.130 239 Y CA -0.670 57.321 58.100 -0.181 0.000 1.163 239 Y CB 0.945 39.287 38.460 -0.196 0.000 1.207 239 Y HN 0.826 nan 8.280 nan 0.000 0.471 240 W N 3.718 125.010 121.300 -0.014 0.000 3.305 240 W HA 0.355 5.015 4.660 0.000 0.000 0.252 240 W C 0.657 177.333 176.519 0.261 0.000 0.929 240 W CA 1.166 58.569 57.345 0.097 0.000 2.186 240 W CB -0.253 29.206 29.460 -0.001 0.000 1.174 240 W HN 0.772 nan 8.180 nan 0.000 0.589 241 G N 1.399 110.211 108.800 0.019 0.000 2.526 241 G HA2 0.159 4.120 3.960 0.000 0.000 0.225 241 G HA3 0.159 4.120 3.960 0.000 0.000 0.225 241 G C 0.058 174.553 174.900 -0.673 0.000 1.120 241 G CA -0.041 45.052 45.100 -0.013 0.000 0.904 241 G HN 0.699 nan 8.290 nan 0.000 0.498 242 G N -0.882 107.166 108.800 -1.254 0.000 2.552 242 G HA2 0.768 4.728 3.960 0.000 0.000 0.318 242 G HA3 0.768 4.728 3.960 0.000 0.000 0.318 242 G C -0.360 174.115 174.900 -0.708 0.000 1.240 242 G CA 0.097 44.231 45.100 -1.610 0.000 1.002 242 G HN 0.747 nan 8.290 nan 0.000 0.493 243 E N -0.424 119.475 120.200 -0.501 0.000 2.317 243 E HA 0.395 4.745 4.350 0.000 0.000 0.270 243 E C -1.341 175.188 176.600 -0.118 0.000 0.899 243 E CA -0.518 55.746 56.400 -0.227 0.000 0.814 243 E CB 1.267 30.893 29.700 -0.123 0.000 1.296 243 E HN 0.340 nan 8.360 nan 0.000 0.404 244 I N 3.764 124.281 120.570 -0.088 0.000 2.412 244 I HA 0.505 4.675 4.170 0.000 0.000 0.296 244 I C -0.126 175.967 176.117 -0.041 0.000 0.987 244 I CA -0.830 60.459 61.300 -0.018 0.000 1.180 244 I CB 1.721 39.735 38.000 0.024 0.000 1.340 244 I HN 0.398 nan 8.210 nan 0.000 0.455 245 R N 4.111 124.595 120.500 -0.027 0.000 2.502 245 R HA 0.312 4.652 4.340 0.000 0.000 0.300 245 R C -0.952 175.338 176.300 -0.016 0.000 0.984 245 R CA -0.704 55.364 56.100 -0.053 0.000 0.882 245 R CB 2.217 32.445 30.300 -0.121 0.000 1.180 245 R HN 0.534 nan 8.270 nan 0.000 0.444 246 E N 3.146 123.340 120.200 -0.009 0.000 2.103 246 E HA 0.054 4.404 4.350 0.000 0.000 0.254 246 E C -0.943 175.657 176.600 0.001 0.000 0.940 246 E CA -0.703 55.703 56.400 0.010 0.000 0.771 246 E CB 0.888 30.606 29.700 0.029 0.000 1.153 246 E HN 0.295 nan 8.360 nan 0.000 0.428 247 Q N 3.346 123.142 119.800 -0.007 0.000 2.297 247 Q HA 0.029 4.369 4.340 0.000 0.000 0.267 247 Q C -0.433 175.551 176.000 -0.027 0.000 1.006 247 Q CA 0.812 56.607 55.803 -0.014 0.000 0.896 247 Q CB 0.322 29.055 28.738 -0.008 0.000 1.186 247 Q HN 0.736 nan 8.270 nan 0.000 0.392 248 N N 2.053 120.722 118.700 -0.052 0.000 2.261 248 N HA 0.177 4.917 4.740 0.000 0.000 0.241 248 N C -0.049 175.329 175.510 -0.220 0.000 1.374 248 N CA -0.241 52.733 53.050 -0.125 0.000 0.802 248 N CB 0.413 38.815 38.487 -0.141 0.000 1.339 248 N HN 0.731 nan 8.380 nan 0.000 0.498 249 G N 1.547 110.276 108.800 -0.119 0.000 2.372 249 G HA2 -0.267 3.693 3.960 0.000 0.000 0.290 249 G HA3 -0.267 3.693 3.960 0.000 0.000 0.290 249 G C -0.923 173.910 174.900 -0.112 0.000 0.965 249 G CA 0.329 45.372 45.100 -0.095 0.000 1.263 249 G HN 0.617 nan 8.290 nan 0.000 0.498 250 H N -0.170 118.906 119.070 0.011 0.000 2.569 250 H HA 0.486 5.042 4.556 0.000 0.000 0.357 250 H C 1.754 177.095 175.328 0.022 0.000 1.153 250 H CA -0.423 55.634 56.048 0.015 0.000 1.193 250 H CB 1.885 31.655 29.762 0.013 0.000 1.602 250 H HN 0.315 nan 8.280 nan 0.000 0.523 251 S N 2.454 118.266 115.700 0.187 0.000 2.387 251 S HA -0.074 4.396 4.470 0.000 0.000 0.230 251 S C 1.020 175.676 174.600 0.093 0.000 1.035 251 S CA 0.791 59.051 58.200 0.100 0.000 1.014 251 S CB -0.085 63.157 63.200 0.070 0.000 0.836 251 S HN 0.363 nan 8.310 nan 0.000 0.466 252 L N 0.849 122.134 121.223 0.104 0.000 2.387 252 L HA 0.612 4.953 4.340 0.000 0.000 0.266 252 L C -0.790 176.177 176.870 0.162 0.000 1.059 252 L CA -0.924 53.988 54.840 0.119 0.000 0.801 252 L CB 1.700 43.834 42.059 0.125 0.000 1.223 252 L HN 0.005 nan 8.230 nan 0.000 0.456 253 V N 0.517 120.538 119.914 0.178 0.000 2.443 253 V HA 0.237 4.357 4.120 0.000 0.000 0.272 253 V C -0.305 175.935 176.094 0.242 0.000 1.002 253 V CA -0.561 61.843 62.300 0.175 0.000 0.840 253 V CB 0.698 32.580 31.823 0.099 0.000 1.042 253 V HN 0.625 nan 8.190 nan 0.000 0.446 254 H N 2.837 121.968 119.070 0.102 0.000 2.652 254 H HA 0.688 5.244 4.556 0.000 0.000 0.349 254 H C 0.220 175.670 175.328 0.203 0.000 1.099 254 H CA 0.192 56.365 56.048 0.209 0.000 1.417 254 H CB 1.746 31.674 29.762 0.276 0.000 1.457 254 H HN 0.752 nan 8.280 nan 0.000 0.568 255 A N 1.671 124.735 122.820 0.407 0.000 2.513 255 A HA 0.603 4.923 4.320 0.000 0.000 0.296 255 A C -1.422 176.259 177.584 0.163 0.000 1.052 255 A CA -0.291 51.854 52.037 0.180 0.000 0.714 255 A CB 1.369 20.458 19.000 0.148 0.000 1.279 255 A HN 0.757 nan 8.150 nan 0.000 0.397 256 A N 1.377 124.112 122.820 -0.142 0.000 2.374 256 A HA 0.758 5.078 4.320 0.000 0.000 0.305 256 A C -1.121 176.340 177.584 -0.204 0.000 1.053 256 A CA -0.515 51.371 52.037 -0.253 0.000 0.726 256 A CB 1.453 19.968 19.000 -0.807 0.000 1.229 256 A HN 1.513 nan 8.150 nan 0.000 0.431 257 V N 3.401 123.141 119.914 -0.290 0.000 2.483 257 V HA 0.678 4.798 4.120 0.000 0.000 0.297 257 V C 0.011 175.944 176.094 -0.268 0.000 1.027 257 V CA -0.285 61.824 62.300 -0.320 0.000 0.855 257 V CB 1.178 32.756 31.823 -0.409 0.000 0.995 257 V HN 1.291 nan 8.190 nan 0.000 0.424 258 V N 2.154 122.059 119.914 -0.016 0.000 3.165 258 V HA 0.931 5.052 4.120 0.000 0.000 0.309 258 V C -0.483 175.773 176.094 0.269 0.000 1.267 258 V CA -0.539 61.879 62.300 0.197 0.000 1.067 258 V CB 2.391 34.332 31.823 0.196 0.000 1.082 258 V HN 0.704 nan 8.190 nan 0.000 0.451 259 T N -0.062 114.718 114.554 0.377 0.000 2.864 259 T HA 0.421 4.771 4.350 0.000 0.000 0.299 259 T C -0.814 174.065 174.700 0.297 0.000 1.166 259 T CA -0.496 61.791 62.100 0.311 0.000 1.007 259 T CB 1.820 70.827 68.868 0.232 0.000 1.219 259 T HN 1.072 nan 8.240 nan 0.000 0.506 260 E N 0.865 121.232 120.200 0.277 0.000 2.614 260 E HA 0.258 4.608 4.350 0.000 0.000 0.245 260 E C 0.741 177.344 176.600 0.005 0.000 1.039 260 E CA -0.142 56.378 56.400 0.200 0.000 0.948 260 E CB -0.107 29.611 29.700 0.030 0.000 0.937 260 E HN 0.704 nan 8.360 nan 0.000 0.498 261 G N 3.239 111.965 108.800 -0.124 0.000 2.582 261 G HA2 0.535 4.495 3.960 0.000 0.000 0.232 261 G HA3 0.535 4.495 3.960 0.000 0.000 0.232 261 G C -0.297 174.309 174.900 -0.491 0.000 1.458 261 G CA 0.066 44.828 45.100 -0.564 0.000 1.062 261 G HN 0.702 nan 8.290 nan 0.000 0.566 262 A N -1.535 120.880 122.820 -0.674 0.000 2.298 262 A HA 0.858 5.178 4.320 0.000 0.000 0.302 262 A C 0.306 177.797 177.584 -0.155 0.000 1.177 262 A CA 0.301 52.173 52.037 -0.274 0.000 0.912 262 A CB 0.686 19.598 19.000 -0.148 0.000 1.331 262 A HN 1.724 nan 8.150 nan 0.000 0.504 263 A N -1.293 121.494 122.820 -0.054 0.000 2.387 263 A HA 0.654 4.974 4.320 0.000 0.000 0.303 263 A C -0.243 177.347 177.584 0.010 0.000 1.145 263 A CA -0.520 51.517 52.037 -0.000 0.000 0.801 263 A CB 0.409 19.434 19.000 0.042 0.000 1.342 263 A HN 1.154 nan 8.150 nan 0.000 0.440 264 V N 0.619 120.559 119.914 0.042 0.000 2.901 264 V HA 0.372 4.492 4.120 0.000 0.000 0.307 264 V C 1.841 177.955 176.094 0.033 0.000 1.084 264 V CA 1.625 63.950 62.300 0.042 0.000 1.184 264 V CB 0.149 32.014 31.823 0.071 0.000 0.941 264 V HN 2.136 nan 8.190 nan 0.000 0.493 265 G N 2.914 111.727 108.800 0.022 0.000 2.412 265 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 265 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 265 G C 0.776 175.683 174.900 0.013 0.000 1.038 265 G CA 0.751 45.860 45.100 0.014 0.000 0.628 265 G HN 1.260 nan 8.290 nan 0.000 0.531 266 S N 0.666 116.377 115.700 0.018 0.000 2.549 266 S HA 0.411 4.881 4.470 0.000 0.000 0.278 266 S C 1.865 176.477 174.600 0.020 0.000 1.344 266 S CA 0.857 59.069 58.200 0.020 0.000 1.025 266 S CB 0.822 64.036 63.200 0.023 0.000 0.851 266 S HN 1.740 nan 8.310 nan 0.000 0.530 267 A N 2.428 125.261 122.820 0.021 0.000 1.861 267 A HA 0.116 4.436 4.320 0.000 0.000 0.212 267 A C 1.833 179.435 177.584 0.031 0.000 1.199 267 A CA 1.091 53.137 52.037 0.015 0.000 0.613 267 A CB -0.889 18.116 19.000 0.007 0.000 0.846 267 A HN 0.970 nan 8.150 nan 0.000 0.446 268 E N 0.252 120.484 120.200 0.053 0.000 2.495 268 E HA 0.021 4.371 4.350 0.000 0.000 0.204 268 E C 1.476 178.205 176.600 0.215 0.000 1.163 268 E CA 0.338 56.800 56.400 0.103 0.000 0.922 268 E CB -0.211 29.571 29.700 0.137 0.000 0.918 268 E HN 0.574 nan 8.360 nan 0.000 0.537 269 A N 1.384 124.284 122.820 0.133 0.000 1.831 269 A HA -0.142 4.178 4.320 0.000 0.000 0.213 269 A C 1.837 179.521 177.584 0.166 0.000 1.223 269 A CA 0.937 53.062 52.037 0.146 0.000 0.604 269 A CB -0.460 18.573 19.000 0.054 0.000 0.878 269 A HN 0.329 nan 8.150 nan 0.000 0.450 270 N N 0.923 119.668 118.700 0.075 0.000 2.182 270 N HA -0.277 4.463 4.740 0.000 0.000 0.192 270 N C 1.850 177.381 175.510 0.035 0.000 1.007 270 N CA 1.577 54.657 53.050 0.049 0.000 0.873 270 N CB -0.498 37.995 38.487 0.010 0.000 0.998 270 N HN 0.525 nan 8.380 nan 0.000 0.436 271 A N 1.377 124.188 122.820 -0.014 0.000 1.849 271 A HA -0.166 4.154 4.320 0.000 0.000 0.217 271 A C 2.036 179.486 177.584 -0.224 0.000 1.202 271 A CA 1.515 53.445 52.037 -0.178 0.000 0.629 271 A CB -1.093 17.690 19.000 -0.362 0.000 0.834 271 A HN 0.197 nan 8.150 nan 0.000 0.447 272 F N 0.753 120.586 119.950 -0.194 0.000 2.075 272 F HA -0.153 4.374 4.527 0.000 0.000 0.297 272 F C 2.869 178.678 175.800 0.016 0.000 1.113 272 F CA 1.506 59.342 58.000 -0.274 0.000 1.218 272 F CB -0.978 37.718 39.000 -0.507 0.000 0.984 272 F HN 0.129 nan 8.300 nan 0.000 0.472 273 S N 0.228 116.068 115.700 0.234 0.000 2.389 273 S HA -0.211 4.259 4.470 0.000 0.000 0.231 273 S C 2.216 176.921 174.600 0.176 0.000 1.052 273 S CA 1.657 59.956 58.200 0.166 0.000 1.053 273 S CB -0.752 62.530 63.200 0.136 0.000 0.886 273 S HN 0.177 nan 8.310 nan 0.000 0.456 274 V N 1.308 121.313 119.914 0.152 0.000 2.379 274 V HA -0.019 4.102 4.120 0.000 0.000 0.243 274 V C 2.130 178.301 176.094 0.128 0.000 1.035 274 V CA 1.291 63.687 62.300 0.159 0.000 1.035 274 V CB -0.639 31.226 31.823 0.071 0.000 0.673 274 V HN 0.419 nan 8.190 nan 0.000 0.457 275 L N 0.648 121.909 121.223 0.063 0.000 2.187 275 L HA -0.212 4.128 4.340 0.000 0.000 0.213 275 L C 2.371 179.364 176.870 0.205 0.000 1.100 275 L CA 2.290 57.176 54.840 0.076 0.000 0.765 275 L CB -0.870 41.152 42.059 -0.061 0.000 0.904 275 L HN 0.522 nan 8.230 nan 0.000 0.437 276 Q N -1.288 118.659 119.800 0.247 0.000 1.967 276 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 276 Q C 2.167 178.175 176.000 0.013 0.000 0.985 276 Q CA 1.925 57.807 55.803 0.132 0.000 0.839 276 Q CB -0.431 28.327 28.738 0.033 0.000 0.906 276 Q HN 0.626 nan 8.270 nan 0.000 0.423 277 H N -0.273 118.863 119.070 0.110 0.000 2.353 277 H HA -0.116 4.440 4.556 0.000 0.000 0.298 277 H C 2.301 177.670 175.328 0.068 0.000 1.103 277 H CA 1.716 57.811 56.048 0.078 0.000 1.293 277 H CB -0.228 29.572 29.762 0.064 0.000 1.372 277 H HN 0.206 nan 8.280 nan 0.000 0.501 278 V N 1.016 121.038 119.914 0.180 0.000 2.469 278 V HA -0.217 3.903 4.120 0.000 0.000 0.251 278 V C 2.684 178.839 176.094 0.100 0.000 1.064 278 V CA 1.321 63.691 62.300 0.116 0.000 1.066 278 V CB -0.533 31.342 31.823 0.086 0.000 0.667 278 V HN 0.230 nan 8.190 nan 0.000 0.461 279 L N -0.225 121.059 121.223 0.102 0.000 2.307 279 L HA 0.380 4.720 4.340 0.000 0.000 0.211 279 L C 1.106 178.030 176.870 0.089 0.000 1.099 279 L CA 0.917 55.809 54.840 0.086 0.000 0.816 279 L CB -0.175 41.929 42.059 0.075 0.000 0.952 279 L HN 0.539 nan 8.230 nan 0.000 0.455 280 G N 0.372 109.229 108.800 0.095 0.000 3.445 280 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 280 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 280 G C -0.609 174.339 174.900 0.081 0.000 1.113 280 G CA -0.481 44.687 45.100 0.113 0.000 0.974 280 G HN 0.373 nan 8.290 nan 0.000 0.492 281 A N 1.715 124.576 122.820 0.068 0.000 2.522 281 A HA 1.134 5.454 4.320 0.000 0.000 0.285 281 A C 0.862 178.487 177.584 0.069 0.000 1.198 281 A CA 0.812 52.867 52.037 0.029 0.000 0.742 281 A CB 0.979 19.938 19.000 -0.068 0.000 1.176 281 A HN 2.961 nan 8.150 nan 0.000 0.444 282 G N 3.081 111.925 108.800 0.074 0.000 2.895 282 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 282 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 282 G C -2.620 172.332 174.900 0.086 0.000 1.108 282 G CA -0.334 44.810 45.100 0.074 0.000 0.761 282 G HN 0.890 nan 8.290 nan 0.000 0.611 283 P HA 0.706 nan 4.420 nan 0.000 0.285 283 P C 0.671 177.987 177.300 0.026 0.000 1.285 283 P CA -0.904 62.223 63.100 0.044 0.000 0.854 283 P CB 1.368 33.089 31.700 0.035 0.000 1.180 284 L N -0.814 120.414 121.223 0.008 0.000 3.086 284 L HA 0.465 4.805 4.340 0.000 0.000 0.274 284 L C 0.565 177.428 176.870 -0.011 0.000 1.184 284 L CA 0.002 54.844 54.840 0.003 0.000 1.002 284 L CB 0.191 42.252 42.059 0.005 0.000 1.383 284 L HN 0.154 nan 8.230 nan 0.000 0.582 285 I N 1.660 122.216 120.570 -0.024 0.000 2.420 285 I HA 0.209 4.379 4.170 0.000 0.000 0.282 285 I C 0.102 176.199 176.117 -0.034 0.000 1.019 285 I CA -0.470 60.810 61.300 -0.033 0.000 1.130 285 I CB 1.812 39.782 38.000 -0.050 0.000 1.262 285 I HN 0.062 nan 8.210 nan 0.000 0.454 286 K N 7.225 127.610 120.400 -0.025 0.000 2.437 286 K HA 0.037 4.357 4.320 0.000 0.000 0.277 286 K C 0.269 176.850 176.600 -0.031 0.000 1.073 286 K CA 0.470 56.743 56.287 -0.023 0.000 1.105 286 K CB 0.137 32.627 32.500 -0.017 0.000 0.881 286 K HN 0.566 nan 8.250 nan 0.000 0.475 287 R N 0.958 121.438 120.500 -0.034 0.000 3.656 287 R HA -0.176 4.164 4.340 0.000 0.000 0.297 287 R C 0.353 176.620 176.300 -0.056 0.000 1.166 287 R CA 0.543 56.619 56.100 -0.040 0.000 0.799 287 R CB -2.109 28.172 30.300 -0.032 0.000 1.285 287 R HN 0.869 nan 8.270 nan 0.000 0.477 288 G N -0.542 108.213 108.800 -0.074 0.000 3.008 288 G HA2 0.605 4.565 3.960 0.000 0.000 0.181 288 G HA3 0.605 4.565 3.960 0.000 0.000 0.181 288 G C -0.804 173.983 174.900 -0.187 0.000 1.309 288 G CA 0.238 45.275 45.100 -0.107 0.000 1.009 288 G HN 0.104 nan 8.290 nan 0.000 0.584 289 S N -1.704 113.850 115.700 -0.243 0.000 2.600 289 S HA 0.610 5.080 4.470 0.000 0.000 0.300 289 S C -0.606 173.750 174.600 -0.406 0.000 1.087 289 S CA -0.474 57.461 58.200 -0.442 0.000 0.965 289 S CB 1.710 64.722 63.200 -0.313 0.000 1.089 289 S HN 0.433 nan 8.310 nan 0.000 0.496 290 S N 2.614 117.963 115.700 -0.584 0.000 2.665 290 S HA 0.215 4.685 4.470 0.000 0.000 0.230 290 S C 1.102 175.597 174.600 -0.176 0.000 1.326 290 S CA -0.654 57.373 58.200 -0.289 0.000 1.055 290 S CB 0.591 63.678 63.200 -0.189 0.000 1.178 290 S HN 0.567 nan 8.310 nan 0.000 0.489 291 V N 2.267 122.106 119.914 -0.124 0.000 2.594 291 V HA -0.144 3.976 4.120 0.000 0.000 0.253 291 V C 2.357 178.434 176.094 -0.028 0.000 1.069 291 V CA 1.867 64.127 62.300 -0.068 0.000 1.082 291 V CB -0.983 30.807 31.823 -0.055 0.000 0.680 291 V HN 0.656 nan 8.190 nan 0.000 0.469 292 T N -0.719 113.822 114.554 -0.021 0.000 2.857 292 T HA -0.086 4.264 4.350 0.000 0.000 0.266 292 T C 1.207 175.927 174.700 0.034 0.000 1.048 292 T CA 1.252 63.357 62.100 0.008 0.000 1.139 292 T CB -0.122 68.754 68.868 0.013 0.000 0.874 292 T HN 0.460 nan 8.240 nan 0.000 0.455 293 S N 1.127 116.852 115.700 0.042 0.000 2.455 293 S HA 0.145 4.615 4.470 0.000 0.000 0.278 293 S C 1.167 175.825 174.600 0.097 0.000 1.216 293 S CA -0.503 57.752 58.200 0.090 0.000 1.055 293 S CB 0.414 63.699 63.200 0.142 0.000 0.939 293 S HN 0.279 nan 8.310 nan 0.000 0.494 294 K N 3.573 124.026 120.400 0.087 0.000 2.031 294 K HA -0.064 4.256 4.320 0.000 0.000 0.205 294 K C 1.859 178.515 176.600 0.094 0.000 1.049 294 K CA 0.931 57.264 56.287 0.077 0.000 0.939 294 K CB -0.347 32.189 32.500 0.060 0.000 0.717 294 K HN 0.570 nan 8.250 nan 0.000 0.438 295 L N 1.004 122.283 121.223 0.093 0.000 1.963 295 L HA -0.279 4.061 4.340 0.000 0.000 0.220 295 L C 2.215 179.160 176.870 0.125 0.000 1.076 295 L CA 1.872 56.752 54.840 0.068 0.000 0.772 295 L CB -0.971 41.116 42.059 0.047 0.000 0.892 295 L HN 0.156 nan 8.230 nan 0.000 0.435 296 Y N 0.295 120.632 120.300 0.061 0.000 2.002 296 Y HA -0.377 4.173 4.550 0.000 0.000 0.268 296 Y C 2.770 178.758 175.900 0.147 0.000 1.177 296 Y CA 2.397 60.586 58.100 0.147 0.000 1.111 296 Y CB -0.777 37.736 38.460 0.090 0.000 0.952 296 Y HN 0.386 nan 8.280 nan 0.000 0.491 297 Q N -0.452 119.544 119.800 0.327 0.000 1.998 297 Q HA -0.228 4.112 4.340 0.000 0.000 0.209 297 Q C 2.575 178.649 176.000 0.124 0.000 1.002 297 Q CA 1.840 57.749 55.803 0.176 0.000 0.858 297 Q CB -1.462 27.324 28.738 0.081 0.000 0.932 297 Q HN 0.657 nan 8.270 nan 0.000 0.416 298 G N 0.374 109.219 108.800 0.075 0.000 2.469 298 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 298 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 298 G C 1.652 176.530 174.900 -0.037 0.000 1.150 298 G CA 1.365 46.475 45.100 0.016 0.000 0.763 298 G HN 0.290 nan 8.290 nan 0.000 0.561 299 V N 1.533 121.406 119.914 -0.069 0.000 2.332 299 V HA -0.160 3.960 4.120 0.000 0.000 0.248 299 V C 3.323 179.222 176.094 -0.325 0.000 1.055 299 V CA 2.034 64.164 62.300 -0.284 0.000 1.038 299 V CB -0.960 30.582 31.823 -0.468 0.000 0.651 299 V HN 0.501 nan 8.190 nan 0.000 0.450 300 A N -0.128 122.675 122.820 -0.029 0.000 1.933 300 A HA -0.241 4.079 4.320 0.000 0.000 0.218 300 A C 2.261 179.849 177.584 0.007 0.000 1.175 300 A CA 1.910 54.014 52.037 0.113 0.000 0.628 300 A CB -0.448 18.742 19.000 0.318 0.000 0.814 300 A HN 0.570 nan 8.150 nan 0.000 0.444 301 K N -0.480 119.916 120.400 -0.006 0.000 2.280 301 K HA 0.001 4.321 4.320 0.000 0.000 0.202 301 K C 2.009 178.578 176.600 -0.052 0.000 1.047 301 K CA 0.961 57.237 56.287 -0.019 0.000 0.942 301 K CB -0.177 32.317 32.500 -0.009 0.000 0.739 301 K HN 0.486 nan 8.250 nan 0.000 0.457 302 A N 0.585 123.347 122.820 -0.097 0.000 1.920 302 A HA 0.013 4.333 4.320 0.000 0.000 0.209 302 A C 1.408 178.907 177.584 -0.141 0.000 1.229 302 A CA 0.554 52.525 52.037 -0.109 0.000 0.671 302 A CB -0.039 18.887 19.000 -0.124 0.000 0.886 302 A HN 0.204 nan 8.150 nan 0.000 0.461 303 T N -1.304 113.117 114.554 -0.222 0.000 2.849 303 T HA 0.413 4.763 4.350 0.000 0.000 0.284 303 T C 1.098 175.668 174.700 -0.217 0.000 1.004 303 T CA 0.581 62.517 62.100 -0.274 0.000 1.021 303 T CB 1.036 69.665 68.868 -0.398 0.000 1.013 303 T HN 0.274 nan 8.240 nan 0.000 0.527 304 T N 1.909 116.265 114.554 -0.329 0.000 3.156 304 T HA 0.191 4.541 4.350 0.000 0.000 0.236 304 T C 0.452 175.076 174.700 -0.127 0.000 0.978 304 T CA -0.133 61.840 62.100 -0.211 0.000 1.240 304 T CB 0.009 68.733 68.868 -0.239 0.000 0.951 304 T HN 0.481 nan 8.240 nan 0.000 0.420 305 Q N 1.734 121.409 119.800 -0.209 0.000 2.368 305 Q HA 0.346 4.686 4.340 0.000 0.000 0.237 305 Q C -2.329 173.734 176.000 0.104 0.000 0.987 305 Q CA -1.978 53.815 55.803 -0.017 0.000 0.896 305 Q CB -0.399 28.379 28.738 0.067 0.000 1.241 305 Q HN 0.176 nan 8.270 nan 0.000 0.485 306 P HA -0.037 nan 4.420 nan 0.000 0.272 306 P C -0.714 176.710 177.300 0.207 0.000 1.225 306 P CA 0.487 63.648 63.100 0.103 0.000 0.800 306 P CB 0.280 31.989 31.700 0.014 0.000 0.894 307 F N -2.704 117.201 119.950 -0.075 0.000 3.593 307 F HA 0.568 5.095 4.527 0.000 0.000 0.323 307 F C -2.362 173.290 175.800 -0.247 0.000 1.006 307 F CA -1.025 56.886 58.000 -0.147 0.000 0.812 307 F CB 0.701 39.605 39.000 -0.159 0.000 1.650 307 F HN 0.273 nan 8.300 nan 0.000 0.449 308 D N 0.676 120.902 120.400 -0.289 0.000 2.878 308 D HA 0.696 5.336 4.640 0.000 0.000 0.211 308 D C -1.729 174.436 176.300 -0.225 0.000 1.271 308 D CA 0.126 53.802 54.000 -0.540 0.000 0.845 308 D CB 2.216 42.739 40.800 -0.461 0.000 1.679 308 D HN 1.176 nan 8.370 nan 0.000 0.536 309 A N 1.823 124.469 122.820 -0.292 0.000 2.486 309 A HA 0.853 5.173 4.320 0.000 0.000 0.300 309 A C -0.897 176.593 177.584 -0.157 0.000 1.048 309 A CA -0.455 51.471 52.037 -0.185 0.000 0.696 309 A CB 1.951 20.863 19.000 -0.146 0.000 1.278 309 A HN 0.400 nan 8.150 nan 0.000 0.405 310 S N -0.706 114.954 115.700 -0.065 0.000 2.776 310 S HA 0.807 5.277 4.470 0.000 0.000 0.292 310 S C -0.498 174.130 174.600 0.047 0.000 1.187 310 S CA 0.031 58.229 58.200 -0.003 0.000 0.834 310 S CB 1.719 64.912 63.200 -0.012 0.000 1.199 310 S HN 1.806 nan 8.310 nan 0.000 0.514 311 A N 1.333 124.156 122.820 0.004 0.000 2.260 311 A HA 0.649 4.969 4.320 0.000 0.000 0.312 311 A C -0.991 176.548 177.584 -0.075 0.000 1.321 311 A CA -0.201 51.775 52.037 -0.101 0.000 0.928 311 A CB -0.535 18.388 19.000 -0.128 0.000 1.158 311 A HN 0.568 nan 8.150 nan 0.000 0.542 312 F N 3.723 123.489 119.950 -0.308 0.000 2.404 312 F HA 0.514 5.041 4.527 0.000 0.000 0.358 312 F C -0.098 175.514 175.800 -0.313 0.000 1.120 312 F CA -0.849 57.014 58.000 -0.229 0.000 1.144 312 F CB 0.641 39.548 39.000 -0.154 0.000 1.133 312 F HN 0.573 nan 8.300 nan 0.000 0.495 313 N N 4.955 123.287 118.700 -0.614 0.000 2.410 313 N HA 0.551 5.291 4.740 0.000 0.000 0.287 313 N C -2.056 173.107 175.510 -0.577 0.000 1.044 313 N CA -0.447 52.317 53.050 -0.477 0.000 0.881 313 N CB 1.778 40.257 38.487 -0.013 0.000 1.405 313 N HN 0.265 nan 8.380 nan 0.000 0.490 314 V N 3.036 122.548 119.914 -0.669 0.000 2.495 314 V HA 0.567 4.687 4.120 0.000 0.000 0.298 314 V C -0.692 175.101 176.094 -0.502 0.000 1.031 314 V CA -0.940 60.981 62.300 -0.631 0.000 0.871 314 V CB 1.745 33.071 31.823 -0.828 0.000 0.988 314 V HN 0.639 nan 8.190 nan 0.000 0.432 315 N N 3.778 122.243 118.700 -0.392 0.000 2.569 315 N HA 0.451 5.191 4.740 0.000 0.000 0.254 315 N C -1.152 174.321 175.510 -0.062 0.000 1.004 315 N CA -0.250 52.674 53.050 -0.211 0.000 0.904 315 N CB 1.388 39.818 38.487 -0.096 0.000 1.165 315 N HN 0.658 nan 8.380 nan 0.000 0.513 316 Y N 0.017 120.328 120.300 0.018 0.000 2.519 316 Y HA 0.097 4.647 4.550 0.000 0.000 0.324 316 Y C 2.113 178.043 175.900 0.049 0.000 1.214 316 Y CA -0.919 57.210 58.100 0.049 0.000 1.260 316 Y CB 1.208 39.715 38.460 0.079 0.000 1.311 316 Y HN 0.448 nan 8.280 nan 0.000 0.505 317 S N 0.221 116.064 115.700 0.239 0.000 2.369 317 S HA -0.279 4.191 4.470 0.000 0.000 0.225 317 S C 0.729 175.400 174.600 0.118 0.000 1.043 317 S CA 2.077 60.360 58.200 0.139 0.000 1.074 317 S CB -0.494 62.768 63.200 0.102 0.000 0.962 317 S HN 0.835 nan 8.310 nan 0.000 0.433 318 D N 0.052 120.528 120.400 0.126 0.000 2.670 318 D HA 0.592 5.232 4.640 0.000 0.000 0.255 318 D C 0.038 176.417 176.300 0.132 0.000 1.286 318 D CA -0.123 53.939 54.000 0.103 0.000 0.830 318 D CB 0.277 41.121 40.800 0.073 0.000 1.065 318 D HN 0.351 nan 8.370 nan 0.000 0.486 319 S N -2.079 113.722 115.700 0.169 0.000 2.653 319 S HA 0.629 5.099 4.470 0.000 0.000 0.264 319 S C -1.349 173.348 174.600 0.162 0.000 1.070 319 S CA -0.323 57.979 58.200 0.171 0.000 0.885 319 S CB 0.636 63.985 63.200 0.248 0.000 1.157 319 S HN 0.733 nan 8.310 nan 0.000 0.479 320 G N -0.002 108.854 108.800 0.094 0.000 2.550 320 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 320 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 320 G C -2.391 172.463 174.900 -0.076 0.000 1.402 320 G CA -0.516 44.530 45.100 -0.089 0.000 0.784 320 G HN 0.807 nan 8.290 nan 0.000 0.482 321 L N -0.401 120.684 121.223 -0.230 0.000 2.409 321 L HA 0.858 5.198 4.340 0.000 0.000 0.262 321 L C -1.404 175.361 176.870 -0.175 0.000 0.992 321 L CA -0.820 53.940 54.840 -0.132 0.000 0.817 321 L CB 2.741 44.716 42.059 -0.141 0.000 1.350 321 L HN 0.640 nan 8.230 nan 0.000 0.411 322 F N 1.025 120.865 119.950 -0.184 0.000 2.654 322 F HA 0.743 5.270 4.527 0.000 0.000 0.314 322 F C -0.275 175.516 175.800 -0.015 0.000 1.116 322 F CA 0.188 58.084 58.000 -0.174 0.000 1.017 322 F CB 1.948 40.806 39.000 -0.236 0.000 1.285 322 F HN 0.560 nan 8.300 nan 0.000 0.448 323 G N 3.097 111.493 108.800 -0.673 0.000 2.336 323 G HA2 0.360 4.320 3.960 0.000 0.000 0.286 323 G HA3 0.360 4.320 3.960 0.000 0.000 0.286 323 G C -1.827 172.794 174.900 -0.464 0.000 1.269 323 G CA -0.170 44.553 45.100 -0.630 0.000 0.873 323 G HN 0.969 nan 8.290 nan 0.000 0.494 324 F N -0.964 118.879 119.950 -0.178 0.000 2.450 324 F HA 0.919 5.447 4.527 0.000 0.000 0.361 324 F C -0.358 175.475 175.800 0.056 0.000 1.092 324 F CA -2.401 55.549 58.000 -0.083 0.000 1.105 324 F CB 1.074 40.032 39.000 -0.069 0.000 1.458 324 F HN 0.670 nan 8.300 nan 0.000 0.496 325 Y N 0.626 121.131 120.300 0.342 0.000 2.333 325 Y HA 0.394 4.944 4.550 0.000 0.000 0.319 325 Y C -0.900 175.009 175.900 0.015 0.000 1.200 325 Y CA -0.740 57.433 58.100 0.123 0.000 1.084 325 Y CB 1.502 39.912 38.460 -0.082 0.000 1.268 325 Y HN 1.110 nan 8.280 nan 0.000 0.422 326 T N 3.520 118.251 114.554 0.294 0.000 2.870 326 T HA 0.848 5.198 4.350 0.000 0.000 0.277 326 T C -0.863 173.704 174.700 -0.222 0.000 1.000 326 T CA -0.676 61.388 62.100 -0.060 0.000 0.982 326 T CB 2.201 71.046 68.868 -0.039 0.000 1.249 326 T HN 0.507 nan 8.240 nan 0.000 0.589 327 I N 1.081 121.533 120.570 -0.196 0.000 2.715 327 I HA 0.472 4.642 4.170 0.000 0.000 0.288 327 I C -1.170 174.925 176.117 -0.037 0.000 1.371 327 I CA -0.690 60.469 61.300 -0.234 0.000 1.056 327 I CB 2.245 39.973 38.000 -0.453 0.000 1.339 327 I HN 1.070 nan 8.210 nan 0.000 0.425 328 S N 3.356 119.075 115.700 0.032 0.000 2.565 328 S HA 0.368 4.838 4.470 0.000 0.000 0.274 328 S C -1.209 173.450 174.600 0.098 0.000 1.144 328 S CA -1.187 57.066 58.200 0.088 0.000 0.849 328 S CB 1.653 64.895 63.200 0.071 0.000 1.103 328 S HN 0.601 nan 8.310 nan 0.000 0.455 329 Q N 0.929 120.808 119.800 0.133 0.000 2.310 329 Q HA 0.151 4.491 4.340 0.000 0.000 0.315 329 Q C 1.790 177.811 176.000 0.035 0.000 1.081 329 Q CA 0.513 56.377 55.803 0.102 0.000 0.981 329 Q CB 0.325 29.160 28.738 0.162 0.000 1.184 329 Q HN 0.973 nan 8.270 nan 0.000 0.389 330 A N 3.371 126.199 122.820 0.014 0.000 1.909 330 A HA -0.343 3.977 4.320 0.000 0.000 0.221 330 A C 2.037 179.579 177.584 -0.069 0.000 1.223 330 A CA 2.528 54.559 52.037 -0.010 0.000 0.658 330 A CB -0.968 18.029 19.000 -0.005 0.000 0.831 330 A HN 0.901 nan 8.150 nan 0.000 0.462 331 A N -2.455 120.256 122.820 -0.182 0.000 2.066 331 A HA -0.062 4.258 4.320 0.000 0.000 0.218 331 A C 1.782 179.174 177.584 -0.321 0.000 1.157 331 A CA 1.328 53.195 52.037 -0.284 0.000 0.670 331 A CB -0.611 18.148 19.000 -0.402 0.000 0.804 331 A HN 0.695 nan 8.150 nan 0.000 0.453 332 H N -0.899 118.170 119.070 -0.002 0.000 2.551 332 H HA 0.360 4.916 4.556 0.000 0.000 0.271 332 H C 2.237 177.540 175.328 -0.042 0.000 0.984 332 H CA 0.466 56.498 56.048 -0.026 0.000 1.164 332 H CB -0.312 29.432 29.762 -0.029 0.000 1.437 332 H HN 0.514 nan 8.280 nan 0.000 0.550 333 A N 1.303 124.147 122.820 0.041 0.000 1.884 333 A HA -0.195 4.125 4.320 0.000 0.000 0.219 333 A C 2.715 180.303 177.584 0.007 0.000 1.197 333 A CA 1.950 54.000 52.037 0.022 0.000 0.637 333 A CB -1.270 17.742 19.000 0.019 0.000 0.827 333 A HN 0.454 nan 8.150 nan 0.000 0.450 334 G N 0.281 109.089 108.800 0.013 0.000 2.679 334 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 334 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 334 G C 1.312 176.212 174.900 -0.000 0.000 1.267 334 G CA 1.401 46.511 45.100 0.016 0.000 0.799 334 G HN 0.770 nan 8.290 nan 0.000 0.606 335 E N 0.115 120.317 120.200 0.004 0.000 2.147 335 E HA -0.158 4.192 4.350 0.000 0.000 0.199 335 E C 2.462 179.006 176.600 -0.095 0.000 1.005 335 E CA 1.410 57.794 56.400 -0.026 0.000 0.810 335 E CB -0.552 29.145 29.700 -0.005 0.000 0.736 335 E HN 0.314 nan 8.360 nan 0.000 0.460 336 V N 1.407 121.249 119.914 -0.120 0.000 2.515 336 V HA -0.207 3.913 4.120 0.000 0.000 0.250 336 V C 2.239 178.179 176.094 -0.256 0.000 1.058 336 V CA 1.453 63.607 62.300 -0.244 0.000 1.064 336 V CB -0.433 31.237 31.823 -0.255 0.000 0.675 336 V HN 0.276 nan 8.190 nan 0.000 0.461 337 I N -0.749 119.728 120.570 -0.154 0.000 2.277 337 I HA -0.138 4.032 4.170 0.000 0.000 0.243 337 I C 2.752 178.791 176.117 -0.130 0.000 1.094 337 I CA 1.167 62.375 61.300 -0.153 0.000 1.393 337 I CB -0.482 37.536 38.000 0.031 0.000 1.078 337 I HN 0.173 nan 8.210 nan 0.000 0.417 338 R N 1.277 121.751 120.500 -0.043 0.000 2.103 338 R HA -0.217 4.123 4.340 0.000 0.000 0.234 338 R C 2.482 178.753 176.300 -0.049 0.000 1.132 338 R CA 1.815 57.913 56.100 -0.003 0.000 0.925 338 R CB -0.978 29.324 30.300 0.003 0.000 0.842 338 R HN 0.374 nan 8.270 nan 0.000 0.430 339 A N 1.535 124.295 122.820 -0.101 0.000 1.940 339 A HA -0.281 4.039 4.320 0.000 0.000 0.221 339 A C 2.465 179.961 177.584 -0.147 0.000 1.190 339 A CA 2.351 54.316 52.037 -0.119 0.000 0.647 339 A CB -0.856 18.040 19.000 -0.175 0.000 0.821 339 A HN 0.517 nan 8.150 nan 0.000 0.457 340 A N -1.278 121.372 122.820 -0.283 0.000 1.883 340 A HA -0.144 4.176 4.320 0.000 0.000 0.217 340 A C 2.241 179.752 177.584 -0.121 0.000 1.186 340 A CA 2.037 53.819 52.037 -0.425 0.000 0.624 340 A CB -0.503 17.796 19.000 -1.169 0.000 0.822 340 A HN 0.474 nan 8.150 nan 0.000 0.444 341 M N 0.264 119.900 119.600 0.059 0.000 2.084 341 M HA -0.180 4.300 4.480 0.000 0.000 0.259 341 M C 1.954 178.381 176.300 0.212 0.000 1.072 341 M CA 1.787 57.285 55.300 0.329 0.000 1.107 341 M CB -1.612 31.161 32.600 0.289 0.000 1.299 341 M HN 0.499 nan 8.290 nan 0.000 0.413 342 N N 0.286 119.053 118.700 0.113 0.000 2.060 342 N HA -0.219 4.521 4.740 0.000 0.000 0.195 342 N C 1.540 177.100 175.510 0.085 0.000 1.028 342 N CA 1.237 54.337 53.050 0.084 0.000 0.861 342 N CB -0.696 37.816 38.487 0.042 0.000 1.029 342 N HN 0.439 nan 8.380 nan 0.000 0.428 343 Q N 0.374 120.209 119.800 0.059 0.000 2.561 343 Q HA 0.062 4.402 4.340 0.000 0.000 0.217 343 Q C 1.699 177.754 176.000 0.092 0.000 0.980 343 Q CA 0.278 56.113 55.803 0.054 0.000 0.927 343 Q CB -0.008 28.739 28.738 0.015 0.000 0.980 343 Q HN 0.480 nan 8.270 nan 0.000 0.525 344 L N -1.193 120.121 121.223 0.152 0.000 2.537 344 L HA 0.022 4.362 4.340 0.000 0.000 0.224 344 L C 1.937 178.930 176.870 0.206 0.000 1.065 344 L CA 0.253 55.214 54.840 0.201 0.000 0.860 344 L CB 0.220 42.477 42.059 0.330 0.000 1.086 344 L HN 0.015 nan 8.230 nan 0.000 0.482 345 K N 0.188 120.698 120.400 0.183 0.000 2.007 345 K HA -0.010 4.310 4.320 0.000 0.000 0.206 345 K C 2.056 178.713 176.600 0.096 0.000 1.047 345 K CA 1.188 57.560 56.287 0.141 0.000 0.937 345 K CB -0.247 32.321 32.500 0.113 0.000 0.718 345 K HN 0.195 nan 8.250 nan 0.000 0.438 346 A N 1.572 124.439 122.820 0.079 0.000 2.093 346 A HA -0.186 4.134 4.320 0.000 0.000 0.222 346 A C 2.237 179.853 177.584 0.053 0.000 1.162 346 A CA 2.058 54.128 52.037 0.056 0.000 0.655 346 A CB -0.570 18.458 19.000 0.047 0.000 0.805 346 A HN 0.389 nan 8.150 nan 0.000 0.461 347 A N -1.002 121.859 122.820 0.068 0.000 2.044 347 A HA 0.484 4.804 4.320 0.000 0.000 0.213 347 A C 2.227 179.842 177.584 0.052 0.000 1.169 347 A CA 1.136 53.208 52.037 0.058 0.000 0.724 347 A CB -0.560 18.482 19.000 0.071 0.000 0.840 347 A HN 0.995 nan 8.150 nan 0.000 0.463 348 A N -0.744 122.121 122.820 0.075 0.000 2.209 348 A HA 0.087 4.408 4.320 0.000 0.000 0.212 348 A C 0.880 178.487 177.584 0.039 0.000 1.158 348 A CA 0.505 52.581 52.037 0.067 0.000 0.742 348 A CB -0.197 18.871 19.000 0.113 0.000 0.790 348 A HN 0.578 nan 8.150 nan 0.000 0.472 349 Q N -0.938 118.884 119.800 0.036 0.000 2.932 349 Q HA 0.427 4.767 4.340 0.000 0.000 0.248 349 Q C 0.497 176.508 176.000 0.017 0.000 0.982 349 Q CA -0.187 55.630 55.803 0.024 0.000 0.730 349 Q CB 0.882 29.636 28.738 0.027 0.000 1.249 349 Q HN 0.519 nan 8.270 nan 0.000 0.476 350 G N 1.294 110.100 108.800 0.009 0.000 2.380 350 G HA2 -0.329 3.631 3.960 0.000 0.000 0.298 350 G HA3 -0.329 3.631 3.960 0.000 0.000 0.298 350 G C 0.588 175.494 174.900 0.010 0.000 0.989 350 G CA 0.547 45.651 45.100 0.006 0.000 0.836 350 G HN 0.708 nan 8.290 nan 0.000 0.511 351 G N -1.198 107.613 108.800 0.017 0.000 3.518 351 G HA2 0.431 4.391 3.960 0.000 0.000 0.273 351 G HA3 0.431 4.391 3.960 0.000 0.000 0.273 351 G C 0.086 174.998 174.900 0.020 0.000 1.199 351 G CA 0.364 45.476 45.100 0.020 0.000 0.899 351 G HN 0.737 nan 8.290 nan 0.000 0.533 352 V N 1.654 121.577 119.914 0.014 0.000 2.304 352 V HA 0.238 4.358 4.120 0.000 0.000 0.278 352 V C 0.380 176.479 176.094 0.008 0.000 1.018 352 V CA -0.696 61.612 62.300 0.013 0.000 0.814 352 V CB 0.830 32.658 31.823 0.008 0.000 1.021 352 V HN 0.178 nan 8.190 nan 0.000 0.440 353 T N 3.075 117.635 114.554 0.010 0.000 2.946 353 T HA -0.010 4.340 4.350 0.000 0.000 0.311 353 T C 1.265 175.967 174.700 0.003 0.000 1.063 353 T CA 0.166 62.270 62.100 0.006 0.000 1.139 353 T CB 0.910 69.782 68.868 0.007 0.000 0.994 353 T HN 0.837 nan 8.240 nan 0.000 0.547 354 E N 1.336 121.537 120.200 0.000 0.000 2.401 354 E HA -0.117 4.233 4.350 0.000 0.000 0.199 354 E C 1.841 178.440 176.600 -0.001 0.000 1.023 354 E CA 1.200 57.598 56.400 -0.003 0.000 0.859 354 E CB 0.060 29.757 29.700 -0.004 0.000 0.780 354 E HN 0.773 nan 8.360 nan 0.000 0.523 355 E N -0.555 119.646 120.200 0.001 0.000 2.102 355 E HA -0.105 4.245 4.350 0.000 0.000 0.190 355 E C 1.168 177.771 176.600 0.004 0.000 0.971 355 E CA 0.874 57.275 56.400 0.001 0.000 0.821 355 E CB 0.100 29.801 29.700 0.001 0.000 0.777 355 E HN 0.243 nan 8.360 nan 0.000 0.460 356 D N 0.159 120.565 120.400 0.009 0.000 2.126 356 D HA -0.204 4.436 4.640 0.000 0.000 0.190 356 D C 1.943 178.254 176.300 0.018 0.000 1.001 356 D CA 1.408 55.418 54.000 0.017 0.000 0.841 356 D CB -0.355 40.459 40.800 0.022 0.000 0.949 356 D HN 0.047 nan 8.370 nan 0.000 0.446 357 V N 0.705 120.626 119.914 0.013 0.000 2.252 357 V HA -0.309 3.811 4.120 0.000 0.000 0.249 357 V C 2.465 178.562 176.094 0.004 0.000 1.056 357 V CA 2.302 64.608 62.300 0.010 0.000 1.022 357 V CB -1.088 30.735 31.823 -0.001 0.000 0.641 357 V HN 0.276 nan 8.190 nan 0.000 0.445 358 T N -0.203 114.350 114.554 -0.001 0.000 2.653 358 T HA -0.279 4.071 4.350 0.000 0.000 0.268 358 T C 1.880 176.574 174.700 -0.009 0.000 1.035 358 T CA 1.972 64.069 62.100 -0.006 0.000 1.154 358 T CB -0.277 68.587 68.868 -0.006 0.000 0.862 358 T HN 0.525 nan 8.240 nan 0.000 0.441 359 K N 1.167 121.563 120.400 -0.005 0.000 1.984 359 K HA 0.103 4.423 4.320 0.000 0.000 0.209 359 K C 2.772 179.357 176.600 -0.023 0.000 1.046 359 K CA 1.156 57.437 56.287 -0.011 0.000 0.934 359 K CB -0.402 32.096 32.500 -0.002 0.000 0.717 359 K HN 0.276 nan 8.250 nan 0.000 0.438 360 A N 1.991 124.809 122.820 -0.002 0.000 2.024 360 A HA -0.207 4.113 4.320 0.000 0.000 0.220 360 A C 1.817 179.366 177.584 -0.058 0.000 1.164 360 A CA 1.540 53.577 52.037 -0.001 0.000 0.643 360 A CB -0.376 18.683 19.000 0.099 0.000 0.806 360 A HN 0.231 nan 8.150 nan 0.000 0.451 361 K N -0.475 119.907 120.400 -0.030 0.000 2.362 361 K HA -0.070 4.250 4.320 0.000 0.000 0.200 361 K C 1.102 177.667 176.600 -0.059 0.000 1.046 361 K CA 1.113 57.380 56.287 -0.033 0.000 0.952 361 K CB -0.053 32.436 32.500 -0.019 0.000 0.753 361 K HN 0.525 nan 8.250 nan 0.000 0.466 362 N N 0.412 119.069 118.700 -0.072 0.000 2.499 362 N HA -0.046 4.694 4.740 0.000 0.000 0.182 362 N C 1.509 176.953 175.510 -0.110 0.000 1.034 362 N CA 0.481 53.492 53.050 -0.065 0.000 0.882 362 N CB 0.005 38.467 38.487 -0.041 0.000 1.125 362 N HN 0.177 nan 8.380 nan 0.000 0.436 363 Q N 0.620 120.318 119.800 -0.170 0.000 2.248 363 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 363 Q C 1.762 177.521 176.000 -0.402 0.000 0.984 363 Q CA 1.068 56.724 55.803 -0.246 0.000 0.875 363 Q CB -0.049 28.527 28.738 -0.270 0.000 0.910 363 Q HN 0.187 nan 8.270 nan 0.000 0.433 364 L N 0.773 121.709 121.223 -0.477 0.000 2.102 364 L HA -0.072 4.268 4.340 0.000 0.000 0.202 364 L C 1.820 178.677 176.870 -0.022 0.000 1.076 364 L CA 1.706 56.368 54.840 -0.295 0.000 0.761 364 L CB -0.245 41.742 42.059 -0.120 0.000 0.921 364 L HN -0.079 nan 8.230 nan 0.000 0.444 365 K N -0.155 120.231 120.400 -0.023 0.000 2.044 365 K HA -0.188 4.132 4.320 0.000 0.000 0.210 365 K C 2.031 178.703 176.600 0.119 0.000 1.049 365 K CA 1.565 57.884 56.287 0.054 0.000 0.927 365 K CB -0.496 32.013 32.500 0.016 0.000 0.713 365 K HN 0.484 nan 8.250 nan 0.000 0.443 366 A N 1.142 123.986 122.820 0.040 0.000 1.829 366 A HA -0.218 4.102 4.320 0.000 0.000 0.216 366 A C 2.311 179.926 177.584 0.051 0.000 1.207 366 A CA 2.384 54.443 52.037 0.036 0.000 0.622 366 A CB -1.407 17.591 19.000 -0.003 0.000 0.846 366 A HN 0.286 nan 8.150 nan 0.000 0.447 367 T N -1.224 113.354 114.554 0.040 0.000 2.602 367 T HA -0.322 4.028 4.350 0.000 0.000 0.264 367 T C 1.687 176.433 174.700 0.078 0.000 1.085 367 T CA 2.473 64.613 62.100 0.066 0.000 1.164 367 T CB -0.707 68.230 68.868 0.115 0.000 0.860 367 T HN 0.581 nan 8.240 nan 0.000 0.442 368 Y N 1.620 121.937 120.300 0.029 0.000 2.014 368 Y HA -0.216 4.334 4.550 0.000 0.000 0.272 368 Y C 2.204 178.118 175.900 0.023 0.000 1.164 368 Y CA 1.525 59.644 58.100 0.030 0.000 1.114 368 Y CB -0.853 37.621 38.460 0.023 0.000 0.961 368 Y HN 0.180 nan 8.280 nan 0.000 0.489 369 L N -0.161 121.008 121.223 -0.089 0.000 2.137 369 L HA -0.324 4.016 4.340 0.000 0.000 0.213 369 L C 2.510 179.286 176.870 -0.157 0.000 1.085 369 L CA 1.987 56.736 54.840 -0.153 0.000 0.760 369 L CB -0.464 41.631 42.059 0.061 0.000 0.893 369 L HN 0.462 nan 8.230 nan 0.000 0.434 370 M N -2.044 117.498 119.600 -0.095 0.000 2.447 370 M HA -0.080 4.400 4.480 0.000 0.000 0.264 370 M C 2.262 178.509 176.300 -0.087 0.000 1.095 370 M CA 0.797 56.058 55.300 -0.066 0.000 1.125 370 M CB -0.096 32.489 32.600 -0.026 0.000 1.389 370 M HN 0.078 nan 8.290 nan 0.000 0.459 371 S N 0.484 116.106 115.700 -0.130 0.000 2.423 371 S HA -0.040 4.430 4.470 0.000 0.000 0.231 371 S C 1.463 175.985 174.600 -0.130 0.000 1.014 371 S CA 0.848 58.979 58.200 -0.115 0.000 0.965 371 S CB -0.148 62.981 63.200 -0.119 0.000 0.785 371 S HN 0.286 nan 8.310 nan 0.000 0.495 372 V N 1.934 121.731 119.914 -0.195 0.000 3.350 372 V HA 0.168 4.288 4.120 0.000 0.000 0.354 372 V C 1.232 177.278 176.094 -0.079 0.000 1.257 372 V CA 0.302 62.515 62.300 -0.145 0.000 1.323 372 V CB -0.948 30.751 31.823 -0.205 0.000 1.201 372 V HN 0.416 nan 8.190 nan 0.000 0.447 373 E N -0.127 120.037 120.200 -0.061 0.000 2.162 373 E HA 0.047 4.397 4.350 0.000 0.000 0.193 373 E C 0.663 177.251 176.600 -0.020 0.000 0.953 373 E CA 0.310 56.690 56.400 -0.033 0.000 0.849 373 E CB 0.141 29.824 29.700 -0.027 0.000 0.810 373 E HN 0.440 nan 8.360 nan 0.000 0.470 374 T N 1.543 116.084 114.554 -0.022 0.000 2.779 374 T HA 0.180 4.530 4.350 0.000 0.000 0.296 374 T C 0.983 175.677 174.700 -0.010 0.000 0.938 374 T CA 0.077 62.169 62.100 -0.013 0.000 1.119 374 T CB 1.341 70.199 68.868 -0.016 0.000 0.891 374 T HN 0.173 nan 8.240 nan 0.000 0.526 375 A N 3.319 126.140 122.820 0.001 0.000 2.084 375 A HA -0.186 4.134 4.320 0.000 0.000 0.221 375 A C 2.184 179.773 177.584 0.009 0.000 1.161 375 A CA 1.593 53.636 52.037 0.010 0.000 0.653 375 A CB -0.518 18.493 19.000 0.020 0.000 0.802 375 A HN 0.876 nan 8.150 nan 0.000 0.457 376 Q N -1.000 118.794 119.800 -0.011 0.000 2.311 376 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 376 Q C 1.833 177.802 176.000 -0.052 0.000 0.954 376 Q CA 1.177 56.951 55.803 -0.048 0.000 0.885 376 Q CB -0.265 28.430 28.738 -0.071 0.000 0.963 376 Q HN 0.576 nan 8.270 nan 0.000 0.471 377 G N 0.629 109.411 108.800 -0.031 0.000 2.490 377 G HA2 -0.124 3.836 3.960 0.000 0.000 0.211 377 G HA3 -0.124 3.836 3.960 0.000 0.000 0.211 377 G C 1.234 176.127 174.900 -0.012 0.000 1.159 377 G CA 0.404 45.487 45.100 -0.029 0.000 0.819 377 G HN 0.356 nan 8.290 nan 0.000 0.539 378 L N 0.708 121.924 121.223 -0.011 0.000 2.056 378 L HA 0.125 4.465 4.340 0.000 0.000 0.207 378 L C 2.446 179.335 176.870 0.033 0.000 1.078 378 L CA 1.665 56.505 54.840 -0.000 0.000 0.749 378 L CB -0.767 41.288 42.059 -0.007 0.000 0.901 378 L HN 0.164 nan 8.230 nan 0.000 0.433 379 L N 0.539 121.796 121.223 0.056 0.000 1.989 379 L HA -0.232 4.108 4.340 0.000 0.000 0.211 379 L C 2.313 179.277 176.870 0.158 0.000 1.071 379 L CA 2.332 57.241 54.840 0.114 0.000 0.749 379 L CB -1.275 40.880 42.059 0.160 0.000 0.890 379 L HN 0.626 nan 8.230 nan 0.000 0.431 380 N N -0.463 118.349 118.700 0.187 0.000 2.023 380 N HA -0.329 4.411 4.740 0.000 0.000 0.200 380 N C 1.893 177.437 175.510 0.056 0.000 1.048 380 N CA 1.968 55.154 53.050 0.227 0.000 0.872 380 N CB -0.403 38.158 38.487 0.124 0.000 1.070 380 N HN 0.468 nan 8.380 nan 0.000 0.441 381 E N 0.333 120.562 120.200 0.048 0.000 2.055 381 E HA -0.213 4.137 4.350 0.000 0.000 0.209 381 E C 2.016 178.636 176.600 0.033 0.000 1.036 381 E CA 1.975 58.405 56.400 0.051 0.000 0.849 381 E CB -0.691 29.057 29.700 0.079 0.000 0.767 381 E HN 0.591 nan 8.360 nan 0.000 0.461 382 I N -0.212 120.387 120.570 0.048 0.000 2.185 382 I HA -0.313 3.857 4.170 0.000 0.000 0.246 382 I C 2.296 178.328 176.117 -0.142 0.000 1.088 382 I CA 1.425 62.751 61.300 0.043 0.000 1.347 382 I CB -0.807 37.179 38.000 -0.024 0.000 1.041 382 I HN 0.269 nan 8.210 nan 0.000 0.415 383 G N 0.041 108.585 108.800 -0.427 0.000 2.556 383 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 383 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 383 G C 1.616 176.185 174.900 -0.552 0.000 1.258 383 G CA 0.922 45.437 45.100 -0.974 0.000 0.811 383 G HN 0.361 nan 8.290 nan 0.000 0.557 384 S N 0.901 116.387 115.700 -0.357 0.000 2.444 384 S HA -0.311 4.159 4.470 0.000 0.000 0.274 384 S C 2.110 176.668 174.600 -0.071 0.000 1.130 384 S CA 2.135 60.277 58.200 -0.096 0.000 1.243 384 S CB -0.581 62.618 63.200 -0.000 0.000 1.166 384 S HN 0.659 nan 8.310 nan 0.000 0.439 385 E N 1.260 121.422 120.200 -0.064 0.000 2.007 385 E HA -0.094 4.256 4.350 0.000 0.000 0.194 385 E C 2.266 178.843 176.600 -0.039 0.000 0.999 385 E CA 1.019 57.396 56.400 -0.039 0.000 0.811 385 E CB -0.353 29.322 29.700 -0.041 0.000 0.762 385 E HN 0.555 nan 8.360 nan 0.000 0.450 386 A N 0.530 123.316 122.820 -0.057 0.000 2.309 386 A HA -0.134 4.186 4.320 0.000 0.000 0.210 386 A C 1.836 179.391 177.584 -0.049 0.000 1.216 386 A CA 0.943 52.951 52.037 -0.049 0.000 0.731 386 A CB -0.325 18.631 19.000 -0.073 0.000 0.762 386 A HN 0.219 nan 8.150 nan 0.000 0.497 387 L N -2.776 118.419 121.223 -0.047 0.000 2.641 387 L HA 0.409 4.749 4.340 0.000 0.000 0.207 387 L C 1.314 178.194 176.870 0.018 0.000 1.049 387 L CA 0.739 55.575 54.840 -0.007 0.000 0.866 387 L CB 0.184 42.247 42.059 0.006 0.000 1.264 387 L HN 0.200 nan 8.230 nan 0.000 0.483 388 L N -0.864 120.369 121.223 0.017 0.000 2.688 388 L HA 0.245 4.585 4.340 0.000 0.000 0.234 388 L C 1.040 177.922 176.870 0.020 0.000 1.192 388 L CA 0.655 55.513 54.840 0.031 0.000 0.984 388 L CB 0.152 42.236 42.059 0.042 0.000 1.232 388 L HN 0.414 nan 8.230 nan 0.000 0.465 389 S N -1.546 114.161 115.700 0.012 0.000 4.026 389 S HA 0.129 4.599 4.470 0.000 0.000 0.198 389 S C 1.002 175.607 174.600 0.008 0.000 1.069 389 S CA 0.620 58.825 58.200 0.008 0.000 1.200 389 S CB 0.011 63.210 63.200 -0.001 0.000 1.385 389 S HN 0.334 nan 8.310 nan 0.000 0.449 390 G N 1.564 110.368 108.800 0.006 0.000 2.142 390 G HA2 -0.134 3.826 3.960 0.000 0.000 0.225 390 G HA3 -0.134 3.826 3.960 0.000 0.000 0.225 390 G C 0.096 175.004 174.900 0.013 0.000 1.015 390 G CA 0.857 45.963 45.100 0.010 0.000 0.716 390 G HN 1.689 nan 8.290 nan 0.000 0.508 391 T N -2.884 111.679 114.554 0.015 0.000 2.952 391 T HA 0.577 4.927 4.350 0.000 0.000 0.305 391 T C -0.897 173.829 174.700 0.043 0.000 1.064 391 T CA -0.547 61.568 62.100 0.025 0.000 1.008 391 T CB 2.191 71.063 68.868 0.007 0.000 1.078 391 T HN 0.595 nan 8.240 nan 0.000 0.459 392 H N 3.065 122.123 119.070 -0.020 0.000 2.700 392 H HA 0.292 4.848 4.556 0.000 0.000 0.269 392 H C -0.397 174.929 175.328 -0.004 0.000 1.222 392 H CA -0.327 55.713 56.048 -0.013 0.000 1.254 392 H CB 0.206 29.958 29.762 -0.017 0.000 1.413 392 H HN 0.787 nan 8.280 nan 0.000 0.507 393 T N 4.640 119.048 114.554 -0.243 0.000 2.761 393 T HA 0.118 4.468 4.350 0.000 0.000 0.262 393 T C 0.974 175.558 174.700 -0.194 0.000 0.968 393 T CA 0.299 62.298 62.100 -0.169 0.000 1.235 393 T CB -0.563 68.209 68.868 -0.160 0.000 0.925 393 T HN 0.683 nan 8.240 nan 0.000 0.545 394 A N 7.373 130.192 122.820 -0.002 0.000 2.645 394 A HA 0.072 4.392 4.320 0.000 0.000 0.233 394 A C 0.041 177.647 177.584 0.036 0.000 1.100 394 A CA -0.657 51.437 52.037 0.094 0.000 0.793 394 A CB -0.118 18.931 19.000 0.082 0.000 1.028 394 A HN 0.539 nan 8.150 nan 0.000 0.516 395 P HA -0.166 nan 4.420 nan 0.000 0.216 395 P C 1.415 178.723 177.300 0.015 0.000 1.153 395 P CA 2.087 65.247 63.100 0.101 0.000 0.848 395 P CB -0.262 31.540 31.700 0.170 0.000 0.787 396 S N -0.860 114.852 115.700 0.020 0.000 2.481 396 S HA -0.032 4.438 4.470 0.000 0.000 0.231 396 S C 1.942 176.525 174.600 -0.030 0.000 0.996 396 S CA 0.788 58.986 58.200 -0.003 0.000 0.942 396 S CB -1.466 61.739 63.200 0.008 0.000 0.768 396 S HN -0.018 nan 8.310 nan 0.000 0.520 397 V N 1.035 120.925 119.914 -0.039 0.000 2.446 397 V HA 0.022 4.143 4.120 0.000 0.000 0.244 397 V C 2.477 178.516 176.094 -0.092 0.000 1.039 397 V CA 1.212 63.479 62.300 -0.054 0.000 1.045 397 V CB -0.592 31.202 31.823 -0.049 0.000 0.681 397 V HN 0.510 nan 8.190 nan 0.000 0.459 398 V N 0.248 120.075 119.914 -0.144 0.000 3.141 398 V HA -0.027 4.093 4.120 0.000 0.000 0.265 398 V C 2.294 178.266 176.094 -0.204 0.000 1.126 398 V CA 1.690 63.857 62.300 -0.223 0.000 1.141 398 V CB 0.013 31.588 31.823 -0.413 0.000 0.743 398 V HN 0.466 nan 8.190 nan 0.000 0.492 399 A N -0.741 121.994 122.820 -0.141 0.000 1.887 399 A HA -0.117 4.203 4.320 0.000 0.000 0.212 399 A C 2.187 179.730 177.584 -0.067 0.000 1.198 399 A CA 1.273 53.252 52.037 -0.096 0.000 0.628 399 A CB -0.528 18.439 19.000 -0.055 0.000 0.847 399 A HN 0.604 nan 8.150 nan 0.000 0.449 400 Q N -0.395 119.371 119.800 -0.057 0.000 2.167 400 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 400 Q C 1.336 177.308 176.000 -0.046 0.000 0.970 400 Q CA 1.320 57.097 55.803 -0.042 0.000 0.855 400 Q CB -0.024 28.694 28.738 -0.034 0.000 0.911 400 Q HN 0.382 nan 8.270 nan 0.000 0.438 401 K N 0.446 120.810 120.400 -0.061 0.000 2.305 401 K HA -0.014 4.306 4.320 0.000 0.000 0.199 401 K C 1.960 178.526 176.600 -0.057 0.000 1.047 401 K CA 0.188 56.440 56.287 -0.058 0.000 0.976 401 K CB 0.020 32.478 32.500 -0.069 0.000 0.765 401 K HN 0.319 nan 8.250 nan 0.000 0.474 402 I N 2.742 123.271 120.570 -0.069 0.000 2.315 402 I HA -0.207 3.963 4.170 0.000 0.000 0.233 402 I C 0.771 176.865 176.117 -0.037 0.000 1.067 402 I CA 1.697 62.964 61.300 -0.057 0.000 1.376 402 I CB -0.797 37.157 38.000 -0.077 0.000 1.143 402 I HN 0.100 nan 8.210 nan 0.000 0.421 403 D N 0.671 121.049 120.400 -0.037 0.000 2.389 403 D HA -0.150 4.490 4.640 0.000 0.000 0.221 403 D C 1.633 177.918 176.300 -0.026 0.000 0.974 403 D CA 0.939 54.922 54.000 -0.027 0.000 0.923 403 D CB -0.852 39.933 40.800 -0.025 0.000 0.892 403 D HN 0.385 nan 8.370 nan 0.000 0.518 404 S N -0.357 115.326 115.700 -0.029 0.000 3.009 404 S HA 0.165 4.635 4.470 0.000 0.000 0.243 404 S C 0.317 174.901 174.600 -0.027 0.000 1.012 404 S CA -0.678 57.506 58.200 -0.027 0.000 1.113 404 S CB -0.732 62.452 63.200 -0.028 0.000 0.827 404 S HN 0.071 nan 8.310 nan 0.000 0.495 405 V N 2.553 122.450 119.914 -0.027 0.000 2.435 405 V HA 0.518 4.638 4.120 0.000 0.000 0.290 405 V C 0.597 176.672 176.094 -0.032 0.000 1.030 405 V CA -0.608 61.672 62.300 -0.032 0.000 0.881 405 V CB 1.663 33.467 31.823 -0.033 0.000 0.983 405 V HN 0.653 nan 8.190 nan 0.000 0.445 406 T N 0.666 115.198 114.554 -0.037 0.000 2.928 406 T HA 0.241 4.591 4.350 0.000 0.000 0.284 406 T C 1.318 175.994 174.700 -0.040 0.000 1.008 406 T CA 0.171 62.250 62.100 -0.034 0.000 1.057 406 T CB 1.572 70.421 68.868 -0.032 0.000 1.018 406 T HN 0.561 nan 8.240 nan 0.000 0.493 407 S N 1.067 116.748 115.700 -0.031 0.000 2.407 407 S HA -0.194 4.276 4.470 0.000 0.000 0.235 407 S C 2.121 176.696 174.600 -0.042 0.000 1.036 407 S CA 1.593 59.774 58.200 -0.031 0.000 1.013 407 S CB -1.078 62.110 63.200 -0.020 0.000 0.820 407 S HN 0.900 nan 8.310 nan 0.000 0.476 408 A N 1.666 124.460 122.820 -0.043 0.000 1.825 408 A HA -0.088 4.232 4.320 0.000 0.000 0.214 408 A C 1.923 179.462 177.584 -0.075 0.000 1.206 408 A CA 1.642 53.650 52.037 -0.049 0.000 0.609 408 A CB -1.251 17.725 19.000 -0.041 0.000 0.851 408 A HN 0.555 nan 8.150 nan 0.000 0.445 409 D N -0.344 120.008 120.400 -0.081 0.000 2.263 409 D HA -0.181 4.459 4.640 0.000 0.000 0.193 409 D C 1.997 178.190 176.300 -0.179 0.000 1.013 409 D CA 1.810 55.741 54.000 -0.116 0.000 0.892 409 D CB -0.295 40.447 40.800 -0.097 0.000 0.909 409 D HN 0.229 nan 8.370 nan 0.000 0.449 410 V N 0.542 120.368 119.914 -0.146 0.000 2.231 410 V HA -0.204 3.916 4.120 0.000 0.000 0.240 410 V C 2.729 178.727 176.094 -0.160 0.000 1.039 410 V CA 1.124 63.322 62.300 -0.170 0.000 0.998 410 V CB -0.704 31.063 31.823 -0.094 0.000 0.639 410 V HN 0.014 nan 8.190 nan 0.000 0.451 411 V N 1.021 120.880 119.914 -0.092 0.000 2.277 411 V HA -0.349 3.771 4.120 0.000 0.000 0.253 411 V C 2.309 178.356 176.094 -0.078 0.000 1.067 411 V CA 2.473 64.736 62.300 -0.061 0.000 1.047 411 V CB -1.055 30.747 31.823 -0.035 0.000 0.649 411 V HN 0.577 nan 8.190 nan 0.000 0.447 412 N N 0.154 118.795 118.700 -0.099 0.000 2.223 412 N HA -0.118 4.622 4.740 0.000 0.000 0.185 412 N C 1.877 177.290 175.510 -0.162 0.000 1.016 412 N CA 1.613 54.603 53.050 -0.100 0.000 0.863 412 N CB -0.325 38.107 38.487 -0.092 0.000 0.983 412 N HN 0.555 nan 8.380 nan 0.000 0.429 413 A N 0.909 123.545 122.820 -0.306 0.000 1.930 413 A HA 0.065 4.385 4.320 0.000 0.000 0.217 413 A C 2.300 179.650 177.584 -0.390 0.000 1.175 413 A CA 1.630 53.296 52.037 -0.618 0.000 0.627 413 A CB -0.501 17.873 19.000 -1.043 0.000 0.815 413 A HN 0.305 nan 8.150 nan 0.000 0.443 414 A N -0.586 122.120 122.820 -0.190 0.000 2.066 414 A HA -0.030 4.290 4.320 0.000 0.000 0.218 414 A C 2.068 179.735 177.584 0.137 0.000 1.157 414 A CA 1.457 53.502 52.037 0.013 0.000 0.670 414 A CB -0.228 18.791 19.000 0.032 0.000 0.804 414 A HN 0.524 nan 8.150 nan 0.000 0.453 415 K N -0.315 120.118 120.400 0.056 0.000 2.021 415 K HA -0.053 4.268 4.320 0.000 0.000 0.205 415 K C 2.039 178.694 176.600 0.091 0.000 1.047 415 K CA 1.141 57.472 56.287 0.072 0.000 0.943 415 K CB -0.190 32.321 32.500 0.020 0.000 0.725 415 K HN 0.393 nan 8.250 nan 0.000 0.439 416 K N 0.547 120.987 120.400 0.066 0.000 2.207 416 K HA -0.250 4.070 4.320 0.000 0.000 0.208 416 K C 1.924 178.611 176.600 0.145 0.000 1.046 416 K CA 1.630 57.968 56.287 0.085 0.000 0.929 416 K CB -0.191 32.378 32.500 0.114 0.000 0.720 416 K HN 0.078 nan 8.250 nan 0.000 0.463 417 F N 0.360 120.356 119.950 0.077 0.000 2.149 417 F HA -0.105 4.423 4.527 0.000 0.000 0.294 417 F C 1.696 177.539 175.800 0.072 0.000 1.095 417 F CA 1.080 59.153 58.000 0.121 0.000 1.276 417 F CB -0.262 38.873 39.000 0.225 0.000 1.023 417 F HN -0.202 nan 8.300 nan 0.000 0.480 418 V N 0.468 120.362 119.914 -0.035 0.000 2.626 418 V HA -0.224 3.897 4.120 0.000 0.000 0.252 418 V C 2.390 178.393 176.094 -0.152 0.000 1.067 418 V CA 1.804 64.016 62.300 -0.147 0.000 1.081 418 V CB -1.278 30.568 31.823 0.038 0.000 0.686 418 V HN 0.569 nan 8.190 nan 0.000 0.468 419 S N 0.163 115.804 115.700 -0.099 0.000 2.460 419 S HA 0.205 4.675 4.470 0.000 0.000 0.226 419 S C 1.504 176.035 174.600 -0.117 0.000 1.057 419 S CA 0.435 58.583 58.200 -0.087 0.000 0.948 419 S CB -0.607 62.564 63.200 -0.047 0.000 0.822 419 S HN 0.555 nan 8.310 nan 0.000 0.512 420 G N 1.658 110.385 108.800 -0.122 0.000 2.794 420 G HA2 0.192 4.153 3.960 0.000 0.000 0.249 420 G HA3 0.192 4.153 3.960 0.000 0.000 0.249 420 G C -0.472 174.314 174.900 -0.190 0.000 1.236 420 G CA -0.500 44.509 45.100 -0.152 0.000 0.880 420 G HN 0.528 nan 8.290 nan 0.000 0.586 421 K N 0.253 120.518 120.400 -0.224 0.000 2.297 421 K HA 0.209 4.529 4.320 0.000 0.000 0.286 421 K C 0.145 176.669 176.600 -0.127 0.000 1.053 421 K CA -0.166 56.013 56.287 -0.179 0.000 0.940 421 K CB 0.343 32.738 32.500 -0.175 0.000 1.019 421 K HN 0.396 nan 8.250 nan 0.000 0.475 422 K N 1.438 121.770 120.400 -0.113 0.000 2.098 422 K HA 0.258 4.578 4.320 0.000 0.000 0.261 422 K C -0.744 175.833 176.600 -0.038 0.000 0.987 422 K CA -0.745 55.489 56.287 -0.088 0.000 0.916 422 K CB 1.542 33.930 32.500 -0.187 0.000 1.039 422 K HN 0.613 nan 8.250 nan 0.000 0.455 423 S N 1.794 117.476 115.700 -0.029 0.000 2.736 423 S HA 0.354 4.824 4.470 0.000 0.000 0.285 423 S C -0.633 173.900 174.600 -0.112 0.000 1.163 423 S CA -0.990 57.147 58.200 -0.105 0.000 1.025 423 S CB 0.839 63.958 63.200 -0.135 0.000 1.030 423 S HN 0.672 nan 8.310 nan 0.000 0.486 424 M N 3.010 122.536 119.600 -0.124 0.000 2.369 424 M HA 0.798 5.278 4.480 0.000 0.000 0.291 424 M C -0.989 175.235 176.300 -0.127 0.000 1.178 424 M CA -0.442 54.791 55.300 -0.112 0.000 0.996 424 M CB 1.705 34.260 32.600 -0.076 0.000 1.472 424 M HN 1.051 nan 8.290 nan 0.000 0.496 425 A N 1.956 124.703 122.820 -0.121 0.000 2.511 425 A HA 0.732 5.052 4.320 0.000 0.000 0.292 425 A C -1.637 175.887 177.584 -0.099 0.000 1.045 425 A CA -0.337 51.630 52.037 -0.115 0.000 0.870 425 A CB 0.542 19.460 19.000 -0.136 0.000 1.361 425 A HN 1.056 nan 8.150 nan 0.000 0.396 426 A N 1.238 124.019 122.820 -0.065 0.000 2.479 426 A HA 0.997 5.317 4.320 0.000 0.000 0.296 426 A C -0.158 177.426 177.584 -0.000 0.000 1.121 426 A CA -0.093 51.932 52.037 -0.019 0.000 0.743 426 A CB 1.534 20.521 19.000 -0.020 0.000 1.323 426 A HN 2.282 nan 8.150 nan 0.000 0.415 427 S N -0.071 115.656 115.700 0.045 0.000 2.446 427 S HA 0.710 5.180 4.470 0.000 0.000 0.230 427 S C -0.259 174.394 174.600 0.089 0.000 1.051 427 S CA 0.228 58.456 58.200 0.048 0.000 1.113 427 S CB 0.440 63.659 63.200 0.031 0.000 1.184 427 S HN 2.509 nan 8.310 nan 0.000 0.435 428 G N 1.191 110.038 108.800 0.079 0.000 2.428 428 G HA2 0.341 4.301 3.960 0.000 0.000 0.305 428 G HA3 0.341 4.301 3.960 0.000 0.000 0.305 428 G C -2.011 172.922 174.900 0.055 0.000 1.260 428 G CA -0.555 44.614 45.100 0.115 0.000 0.853 428 G HN 0.524 nan 8.290 nan 0.000 0.480 429 D N 1.357 121.791 120.400 0.057 0.000 2.483 429 D HA 0.184 4.824 4.640 0.000 0.000 0.220 429 D C 1.391 177.699 176.300 0.012 0.000 1.173 429 D CA -0.325 53.688 54.000 0.022 0.000 0.964 429 D CB 0.315 41.129 40.800 0.023 0.000 1.046 429 D HN 0.308 nan 8.370 nan 0.000 0.517 430 L N 2.512 123.733 121.223 -0.004 0.000 2.622 430 L HA 0.071 4.411 4.340 0.000 0.000 0.233 430 L C 2.509 179.367 176.870 -0.019 0.000 1.156 430 L CA 0.225 55.049 54.840 -0.027 0.000 0.866 430 L CB -0.313 41.702 42.059 -0.073 0.000 0.980 430 L HN 0.359 nan 8.230 nan 0.000 0.448 431 G N -0.073 108.727 108.800 0.000 0.000 2.631 431 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 431 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 431 G C 1.441 176.353 174.900 0.020 0.000 1.095 431 G CA 1.290 46.400 45.100 0.016 0.000 0.727 431 G HN 0.490 nan 8.290 nan 0.000 0.587 432 S N -1.245 114.459 115.700 0.006 0.000 2.649 432 S HA 0.131 4.601 4.470 0.000 0.000 0.246 432 S C 0.655 175.262 174.600 0.012 0.000 1.057 432 S CA -0.282 57.924 58.200 0.009 0.000 1.051 432 S CB 0.806 63.996 63.200 -0.017 0.000 1.018 432 S HN 0.233 nan 8.310 nan 0.000 0.569 433 T N 5.844 120.395 114.554 -0.006 0.000 2.834 433 T HA 0.235 4.586 4.350 0.000 0.000 0.298 433 T C -2.302 172.380 174.700 -0.031 0.000 0.966 433 T CA -0.762 61.326 62.100 -0.020 0.000 1.141 433 T CB 0.579 69.419 68.868 -0.047 0.000 0.905 433 T HN 0.172 nan 8.240 nan 0.000 0.535 434 P HA 0.247 nan 4.420 nan 0.000 0.274 434 P C -0.720 176.599 177.300 0.032 0.000 1.231 434 P CA -0.504 62.645 63.100 0.080 0.000 0.790 434 P CB 0.559 32.315 31.700 0.092 0.000 0.951 435 F N 0.982 120.945 119.950 0.021 0.000 2.375 435 F HA 0.099 4.626 4.527 0.000 0.000 0.333 435 F C 1.966 177.770 175.800 0.007 0.000 1.104 435 F CA -0.369 57.638 58.000 0.011 0.000 1.149 435 F CB 0.540 39.544 39.000 0.005 0.000 1.190 435 F HN 0.162 nan 8.300 nan 0.000 0.533 436 L N 2.334 123.652 121.223 0.159 0.000 2.103 436 L HA -0.283 4.058 4.340 0.000 0.000 0.215 436 L C 2.073 178.986 176.870 0.072 0.000 1.080 436 L CA 2.194 57.079 54.840 0.075 0.000 0.764 436 L CB -0.778 41.293 42.059 0.020 0.000 0.890 436 L HN 0.755 nan 8.230 nan 0.000 0.435 437 D N -1.104 119.356 120.400 0.101 0.000 2.348 437 D HA -0.177 4.463 4.640 0.000 0.000 0.216 437 D C 0.930 177.260 176.300 0.050 0.000 0.970 437 D CA 0.867 54.897 54.000 0.051 0.000 0.889 437 D CB -0.587 40.229 40.800 0.027 0.000 0.912 437 D HN 0.590 nan 8.370 nan 0.000 0.524 438 E N 0.309 120.562 120.200 0.088 0.000 2.320 438 E HA 0.318 4.668 4.350 0.000 0.000 0.234 438 E C -0.032 176.609 176.600 0.069 0.000 1.290 438 E CA -0.148 56.298 56.400 0.076 0.000 1.545 438 E CB 0.271 30.035 29.700 0.107 0.000 1.379 438 E HN 0.363 nan 8.360 nan 0.000 0.437 439 L N 0.000 121.255 121.223 0.053 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.873 54.840 0.055 0.000 0.813 439 L CB 0.000 42.103 42.059 0.073 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502