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 2h3b_1_A DATA FIRST_RESID 8 DATA SEQUENCE EFNILXATDS YKVTHYKQYP PNTSKVYSYF ECREKXXXXX XXXXXKYEET DATA SEQUENCE VFYGLQYILN KYLKGKVVTK EKIQEAKEVY REHFQDDVFN ERGWNYILEK DATA SEQUENCE YDGHLPIEVK AVPEGSVIPR GNVLFTVENT DPECYWLTNW IETILVQSWY DATA SEQUENCE PITVATNSRE QKKILAKYLX ETSGNLDGLE YKLHDFGYRG VSSQETAGIG DATA SEQUENCE ASAHLVNFKG TDTVAGIALI KKYYGTKDPV PGYSVPAAEH STITAWGKDH DATA SEQUENCE EKDAFEHIVT QFSSVPVSVV SDSYDIYNAC EKIWGEDLRH LIVSRSTEAP DATA SEQUENCE LIIRPDSGNP XDTVLKVLDI LGKKFPVTEN SKGYKLLPPY LRVIQGDGVD DATA SEQUENCE INTLQEIVEG XKQKKWSIEN VSFGSGGALL QKLTRDLLNC SFKCSYVVTN DATA SEQUENCE GLGVNVFKDP VADPNKRSKK GRLSXHRTPA GNFVTLEEGK GDLEEYGHDL DATA SEQUENCE LHTVFKNGKV TKSYSFDEVR KNAQLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.666 176.600 0.110 0.000 1.382 8 E CA 0.000 56.448 56.400 0.080 0.000 0.976 8 E CB 0.000 29.731 29.700 0.051 0.000 0.812 9 F N 2.708 122.676 119.950 0.028 0.000 2.456 9 F HA 0.332 4.853 4.527 -0.011 0.000 0.358 9 F C 0.028 175.838 175.800 0.018 0.000 1.095 9 F CA -0.121 57.906 58.000 0.045 0.000 1.216 9 F CB 0.568 39.655 39.000 0.145 0.000 1.125 9 F HN 0.266 nan 8.300 nan 0.000 0.549 10 N N 6.629 124.933 118.700 -0.661 0.000 2.564 10 N HA 0.111 4.842 4.740 -0.016 0.000 0.248 10 N C 0.661 175.787 175.510 -0.641 0.000 0.986 10 N CA -0.384 52.386 53.050 -0.467 0.000 0.921 10 N CB 0.724 39.004 38.487 -0.345 0.000 1.136 10 N HN 0.804 nan 8.380 nan 0.000 0.509 11 I N 3.392 123.782 120.570 -0.299 0.000 2.423 11 I HA -0.138 4.022 4.170 -0.016 0.000 0.254 11 I C 0.407 176.533 176.117 0.015 0.000 1.151 11 I CA 1.007 62.284 61.300 -0.038 0.000 1.421 11 I CB -0.038 38.092 38.000 0.217 0.000 1.079 11 I HN 0.488 nan 8.210 nan 0.000 0.431 15 T N -0.585 113.863 114.554 -0.177 0.000 2.821 15 T HA 0.438 4.779 4.350 -0.016 0.000 0.306 15 T C -1.700 172.777 174.700 -0.371 0.000 1.313 15 T CA -0.385 61.494 62.100 -0.367 0.000 1.012 15 T CB 1.293 69.639 68.868 -0.869 0.000 1.298 15 T HN 0.262 nan 8.240 nan 0.000 0.502 16 D N 2.292 122.422 120.400 -0.451 0.000 2.458 16 D HA 0.113 4.744 4.640 -0.016 0.000 0.243 16 D C 1.189 177.156 176.300 -0.555 0.000 1.146 16 D CA 0.325 54.014 54.000 -0.519 0.000 0.877 16 D CB 1.428 41.739 40.800 -0.816 0.000 1.176 16 D HN 0.512 nan 8.370 nan 0.000 0.461 17 S N 2.043 117.593 115.700 -0.250 0.000 2.381 17 S HA -0.289 4.171 4.470 -0.016 0.000 0.230 17 S C 1.838 176.506 174.600 0.113 0.000 1.052 17 S CA 1.632 59.849 58.200 0.029 0.000 1.068 17 S CB -0.505 62.835 63.200 0.232 0.000 0.918 17 S HN 0.689 nan 8.310 nan 0.000 0.448 18 Y N 1.436 121.811 120.300 0.126 0.000 2.384 18 Y HA 0.051 4.592 4.550 -0.016 0.000 0.289 18 Y C 1.666 177.317 175.900 -0.413 0.000 1.152 18 Y CA 0.701 58.818 58.100 0.027 0.000 1.258 18 Y CB -0.810 37.694 38.460 0.073 0.000 0.979 18 Y HN 0.088 nan 8.280 nan 0.000 0.549 19 K N 0.452 120.456 120.400 -0.660 0.000 2.360 19 K HA -0.047 4.263 4.320 -0.016 0.000 0.201 19 K C 1.820 178.174 176.600 -0.410 0.000 1.046 19 K CA 1.042 56.801 56.287 -0.880 0.000 0.945 19 K CB -0.158 31.950 32.500 -0.653 0.000 0.750 19 K HN 0.308 nan 8.250 nan 0.000 0.464 20 V N 1.301 121.008 119.914 -0.344 0.000 2.594 20 V HA -0.198 3.912 4.120 -0.016 0.000 0.253 20 V C 2.231 178.396 176.094 0.117 0.000 1.069 20 V CA 2.220 64.496 62.300 -0.039 0.000 1.082 20 V CB -0.635 31.028 31.823 -0.268 0.000 0.680 20 V HN 0.528 nan 8.190 nan 0.000 0.469 21 T N -4.209 110.307 114.554 -0.063 0.000 3.086 21 T HA 0.034 4.374 4.350 -0.016 0.000 0.250 21 T C 1.391 176.104 174.700 0.022 0.000 1.074 21 T CA 0.278 62.329 62.100 -0.081 0.000 0.988 21 T CB -0.498 68.265 68.868 -0.175 0.000 0.988 21 T HN 0.605 nan 8.240 nan 0.000 0.530 22 H N 0.363 119.493 119.070 0.101 0.000 2.457 22 H HA -0.016 4.530 4.556 -0.016 0.000 0.294 22 H C 1.888 177.319 175.328 0.170 0.000 1.064 22 H CA 1.413 57.508 56.048 0.079 0.000 1.330 22 H CB -0.213 29.672 29.762 0.204 0.000 1.395 22 H HN 0.719 nan 8.280 nan 0.000 0.541 23 Y N 1.265 121.760 120.300 0.326 0.000 2.483 23 Y HA -0.066 4.474 4.550 -0.016 0.000 0.291 23 Y C 1.176 177.262 175.900 0.310 0.000 1.143 23 Y CA 0.513 58.809 58.100 0.325 0.000 1.289 23 Y CB -0.181 38.190 38.460 -0.148 0.000 0.983 23 Y HN -0.072 nan 8.280 nan 0.000 0.556 24 K N 0.164 120.314 120.400 -0.417 0.000 2.372 24 K HA 0.144 4.454 4.320 -0.016 0.000 0.200 24 K C 1.025 177.540 176.600 -0.141 0.000 1.022 24 K CA 0.166 56.247 56.287 -0.344 0.000 1.125 24 K CB 0.281 32.439 32.500 -0.570 0.000 0.855 24 K HN 0.472 nan 8.250 nan 0.000 0.524 25 Q N -0.589 119.154 119.800 -0.095 0.000 2.316 25 Q HA 0.124 4.454 4.340 -0.016 0.000 0.235 25 Q C -0.346 175.553 176.000 -0.169 0.000 0.863 25 Q CA -0.039 55.661 55.803 -0.171 0.000 0.939 25 Q CB 0.456 29.028 28.738 -0.278 0.000 1.108 25 Q HN 0.186 nan 8.270 nan 0.000 0.522 26 Y N 1.743 122.092 120.300 0.081 0.000 2.314 26 Y HA 0.155 4.695 4.550 -0.017 0.000 0.334 26 Y C -1.801 174.087 175.900 -0.019 0.000 1.266 26 Y CA -2.298 55.839 58.100 0.062 0.000 1.391 26 Y CB -0.235 38.328 38.460 0.172 0.000 1.306 26 Y HN -0.013 nan 8.280 nan 0.000 0.558 27 P HA 0.074 nan 4.420 nan 0.000 0.266 27 P C -2.542 174.742 177.300 -0.026 0.000 1.195 27 P CA -0.851 62.264 63.100 0.025 0.000 0.768 27 P CB 0.043 31.750 31.700 0.011 0.000 0.838 28 P HA -0.007 nan 4.420 nan 0.000 0.268 28 P C -0.156 177.081 177.300 -0.105 0.000 1.208 28 P CA 0.383 63.440 63.100 -0.070 0.000 0.777 28 P CB 0.124 31.798 31.700 -0.043 0.000 0.875 29 N N -1.808 116.809 118.700 -0.139 0.000 2.754 29 N HA -0.128 4.603 4.740 -0.016 0.000 0.248 29 N C -0.786 174.619 175.510 -0.175 0.000 1.093 29 N CA 1.039 54.007 53.050 -0.136 0.000 0.699 29 N CB -2.325 36.114 38.487 -0.080 0.000 1.016 29 N HN 0.360 nan 8.380 nan 0.000 0.552 30 T N 0.156 114.529 114.554 -0.301 0.000 2.743 30 T HA 0.361 4.701 4.350 -0.016 0.000 0.293 30 T C 1.363 175.887 174.700 -0.292 0.000 0.945 30 T CA 0.014 61.941 62.100 -0.289 0.000 1.030 30 T CB 1.157 69.834 68.868 -0.319 0.000 0.912 30 T HN 0.319 nan 8.240 nan 0.000 0.483 31 S N 2.015 117.641 115.700 -0.123 0.000 2.512 31 S HA 0.316 4.776 4.470 -0.016 0.000 0.216 31 S C 0.360 174.978 174.600 0.030 0.000 1.006 31 S CA -0.440 57.746 58.200 -0.024 0.000 0.915 31 S CB 0.192 63.383 63.200 -0.014 0.000 0.824 31 S HN 0.425 nan 8.310 nan 0.000 0.497 32 K N 0.967 121.367 120.400 0.000 0.000 2.513 32 K HA 0.644 4.954 4.320 -0.016 0.000 0.251 32 K C -2.062 174.553 176.600 0.025 0.000 0.939 32 K CA -0.460 55.851 56.287 0.040 0.000 0.793 32 K CB 2.252 34.788 32.500 0.060 0.000 1.241 32 K HN 0.013 nan 8.250 nan 0.000 0.431 33 V N 5.204 125.164 119.914 0.076 0.000 2.482 33 V HA 0.405 4.516 4.120 -0.016 0.000 0.295 33 V C -1.513 174.715 176.094 0.224 0.000 1.026 33 V CA -0.810 61.544 62.300 0.089 0.000 0.856 33 V CB 1.297 33.106 31.823 -0.023 0.000 1.001 33 V HN 0.758 nan 8.190 nan 0.000 0.424 34 Y N 3.952 124.341 120.300 0.148 0.000 2.328 34 Y HA 0.734 5.275 4.550 -0.015 0.000 0.336 34 Y C 0.111 176.099 175.900 0.147 0.000 0.960 34 Y CA -0.010 58.200 58.100 0.183 0.000 1.134 34 Y CB 1.829 40.459 38.460 0.283 0.000 1.166 34 Y HN 0.628 nan 8.280 nan 0.000 0.464 35 S N 5.277 120.828 115.700 -0.248 0.000 2.634 35 S HA 0.619 5.079 4.470 -0.016 0.000 0.296 35 S C -1.699 172.552 174.600 -0.582 0.000 1.104 35 S CA -0.699 57.268 58.200 -0.389 0.000 0.920 35 S CB 1.627 64.493 63.200 -0.556 0.000 1.111 35 S HN 0.686 nan 8.310 nan 0.000 0.493 36 Y N -0.481 119.376 120.300 -0.739 0.000 2.615 36 Y HA 0.825 5.365 4.550 -0.017 0.000 0.341 36 Y C -1.680 173.877 175.900 -0.572 0.000 1.089 36 Y CA -1.579 56.181 58.100 -0.567 0.000 1.049 36 Y CB 0.954 39.217 38.460 -0.328 0.000 1.296 36 Y HN 0.589 nan 8.280 nan 0.000 0.470 37 F N 2.558 122.051 119.950 -0.762 0.000 2.495 37 F HA 0.645 5.163 4.527 -0.014 0.000 0.327 37 F C -0.860 174.733 175.800 -0.345 0.000 1.103 37 F CA -0.331 57.216 58.000 -0.754 0.000 0.949 37 F CB 1.501 39.634 39.000 -1.444 0.000 1.142 37 F HN 0.819 nan 8.300 nan 0.000 0.457 38 E N 3.417 123.250 120.200 -0.611 0.000 2.433 38 E HA 0.454 4.795 4.350 -0.016 0.000 0.278 38 E C -1.918 174.446 176.600 -0.393 0.000 0.976 38 E CA -1.128 55.142 56.400 -0.218 0.000 0.793 38 E CB 1.536 31.266 29.700 0.050 0.000 1.311 38 E HN 0.523 nan 8.360 nan 0.000 0.460 39 C N 2.195 121.435 119.300 -0.101 0.000 2.170 39 C HA 0.416 4.866 4.460 -0.016 0.000 0.339 39 C C 0.465 175.434 174.990 -0.036 0.000 1.056 39 C CA -0.479 58.506 59.018 -0.056 0.000 1.535 39 C CB -1.450 26.337 27.740 0.078 0.000 1.785 39 C HN 0.629 nan 8.230 nan 0.000 0.440 40 R N 1.983 122.439 120.500 -0.072 0.000 2.619 40 R HA -0.015 4.315 4.340 -0.016 0.000 0.268 40 R C 0.486 176.785 176.300 -0.001 0.000 0.990 40 R CA 0.663 56.746 56.100 -0.029 0.000 1.092 40 R CB 0.488 30.763 30.300 -0.042 0.000 0.935 40 R HN 0.679 nan 8.270 nan 0.000 0.415 41 E N 1.772 121.979 120.200 0.012 0.000 2.418 41 E HA 0.020 4.360 4.350 -0.016 0.000 0.261 41 E C 0.401 177.015 176.600 0.023 0.000 1.070 41 E CA 0.195 56.609 56.400 0.022 0.000 0.931 41 E CB 0.538 30.251 29.700 0.021 0.000 0.954 41 E HN 0.614 nan 8.360 nan 0.000 0.439 54 Y N 2.634 122.952 120.300 0.029 0.000 2.902 54 Y HA 0.372 4.912 4.550 -0.017 0.000 0.353 54 Y C 1.134 177.051 175.900 0.029 0.000 1.116 54 Y CA -0.735 57.385 58.100 0.033 0.000 1.222 54 Y CB 0.944 39.431 38.460 0.044 0.000 1.302 54 Y HN 0.393 nan 8.280 nan 0.000 0.590 55 E N 1.397 121.663 120.200 0.110 0.000 2.153 55 E HA -0.140 4.200 4.350 -0.016 0.000 0.194 55 E C 0.107 176.751 176.600 0.073 0.000 0.988 55 E CA 0.986 57.433 56.400 0.078 0.000 0.811 55 E CB 0.313 30.040 29.700 0.045 0.000 0.746 55 E HN 0.686 nan 8.360 nan 0.000 0.466 56 E N 0.492 120.742 120.200 0.084 0.000 2.293 56 E HA 0.349 4.689 4.350 -0.016 0.000 0.270 56 E C -0.731 175.918 176.600 0.081 0.000 0.879 56 E CA -0.834 55.595 56.400 0.049 0.000 0.756 56 E CB 1.776 31.486 29.700 0.017 0.000 1.208 56 E HN -0.115 nan 8.360 nan 0.000 0.428 57 T N -1.142 113.448 114.554 0.061 0.000 2.912 57 T HA 0.485 4.825 4.350 -0.016 0.000 0.288 57 T C -0.192 174.559 174.700 0.085 0.000 1.030 57 T CA -0.826 61.331 62.100 0.094 0.000 1.020 57 T CB 1.433 70.381 68.868 0.133 0.000 1.056 57 T HN 0.280 nan 8.240 nan 0.000 0.480 58 V N 3.352 123.319 119.914 0.089 0.000 2.385 58 V HA 0.339 4.449 4.120 -0.016 0.000 0.269 58 V C -0.337 175.850 176.094 0.154 0.000 1.043 58 V CA -0.778 61.568 62.300 0.075 0.000 0.906 58 V CB 0.126 31.953 31.823 0.006 0.000 0.995 58 V HN 0.864 nan 8.190 nan 0.000 0.467 59 F N 7.851 127.827 119.950 0.043 0.000 2.404 59 F HA 0.529 5.049 4.527 -0.011 0.000 0.359 59 F C -0.637 175.227 175.800 0.107 0.000 1.134 59 F CA -0.559 57.487 58.000 0.077 0.000 1.160 59 F CB 0.070 39.110 39.000 0.067 0.000 1.186 59 F HN 0.530 nan 8.300 nan 0.000 0.526 60 Y N 4.549 124.508 120.300 -0.568 0.000 2.479 60 Y HA 0.560 5.096 4.550 -0.024 0.000 0.338 60 Y C 0.076 175.705 175.900 -0.451 0.000 1.055 60 Y CA -0.602 57.220 58.100 -0.463 0.000 1.023 60 Y CB 1.970 40.262 38.460 -0.280 0.000 1.287 60 Y HN 0.685 nan 8.280 nan 0.000 0.447 61 G N 3.463 111.524 108.800 -1.233 0.000 2.428 61 G HA2 -0.261 3.689 3.960 -0.016 0.000 0.199 61 G HA3 -0.261 3.689 3.960 -0.016 0.000 0.199 61 G C 0.503 175.129 174.900 -0.456 0.000 1.005 61 G CA 0.139 44.695 45.100 -0.907 0.000 0.671 61 G HN 0.947 nan 8.290 nan 0.000 0.485 62 L N 1.526 122.443 121.223 -0.509 0.000 2.079 62 L HA 0.096 4.426 4.340 -0.016 0.000 0.210 62 L C 2.611 179.349 176.870 -0.220 0.000 1.081 62 L CA 3.317 57.943 54.840 -0.356 0.000 0.752 62 L CB -0.557 41.318 42.059 -0.308 0.000 0.896 62 L HN 0.538 nan 8.230 nan 0.000 0.433 63 Q N -1.953 117.766 119.800 -0.135 0.000 2.135 63 Q HA -0.297 4.033 4.340 -0.016 0.000 0.204 63 Q C 2.233 178.090 176.000 -0.239 0.000 0.981 63 Q CA 2.122 57.836 55.803 -0.148 0.000 0.856 63 Q CB -0.431 28.188 28.738 -0.200 0.000 0.902 63 Q HN 0.697 nan 8.270 nan 0.000 0.425 64 Y N 0.605 120.686 120.300 -0.366 0.000 2.114 64 Y HA -0.221 4.317 4.550 -0.020 0.000 0.284 64 Y C 1.723 177.305 175.900 -0.531 0.000 1.143 64 Y CA 1.917 59.692 58.100 -0.541 0.000 1.135 64 Y CB -0.289 37.903 38.460 -0.446 0.000 0.980 64 Y HN 0.108 nan 8.280 nan 0.000 0.499 65 I N -0.086 120.239 120.570 -0.410 0.000 2.226 65 I HA -0.330 3.831 4.170 -0.016 0.000 0.245 65 I C 2.382 178.300 176.117 -0.331 0.000 1.100 65 I CA 1.331 62.407 61.300 -0.374 0.000 1.374 65 I CB -0.486 37.415 38.000 -0.165 0.000 1.057 65 I HN 0.285 nan 8.210 nan 0.000 0.413 66 L N 0.329 121.385 121.223 -0.278 0.000 2.017 66 L HA -0.223 4.107 4.340 -0.016 0.000 0.208 66 L C 2.347 179.144 176.870 -0.121 0.000 1.073 66 L CA 1.431 56.149 54.840 -0.204 0.000 0.745 66 L CB -0.746 41.259 42.059 -0.089 0.000 0.894 66 L HN 0.350 nan 8.230 nan 0.000 0.432 67 N N -0.016 118.587 118.700 -0.162 0.000 2.216 67 N HA -0.176 4.554 4.740 -0.016 0.000 0.183 67 N C 1.836 177.248 175.510 -0.163 0.000 1.017 67 N CA 1.104 54.106 53.050 -0.080 0.000 0.861 67 N CB 0.068 38.590 38.487 0.059 0.000 0.986 67 N HN 0.341 nan 8.380 nan 0.000 0.428 68 K N -0.344 119.753 120.400 -0.506 0.000 2.098 68 K HA -0.051 4.259 4.320 -0.016 0.000 0.203 68 K C 0.978 177.120 176.600 -0.763 0.000 1.051 68 K CA 0.991 56.829 56.287 -0.748 0.000 0.957 68 K CB 0.153 31.746 32.500 -1.512 0.000 0.738 68 K HN 0.085 nan 8.250 nan 0.000 0.447 69 Y N -0.547 119.528 120.300 -0.374 0.000 2.535 69 Y HA 0.208 4.751 4.550 -0.011 0.000 0.264 69 Y C 1.524 177.371 175.900 -0.089 0.000 1.087 69 Y CA 0.020 57.953 58.100 -0.280 0.000 1.285 69 Y CB 0.486 38.719 38.460 -0.378 0.000 1.200 69 Y HN -0.095 nan 8.280 nan 0.000 0.514 70 L N 0.288 121.523 121.223 0.020 0.000 2.515 70 L HA 0.127 4.458 4.340 -0.016 0.000 0.223 70 L C 0.712 177.704 176.870 0.203 0.000 1.079 70 L CA -0.001 54.848 54.840 0.014 0.000 0.857 70 L CB 0.031 41.897 42.059 -0.323 0.000 1.050 70 L HN -0.013 nan 8.230 nan 0.000 0.476 71 K N 0.731 121.273 120.400 0.238 0.000 2.202 71 K HA 0.535 4.846 4.320 -0.016 0.000 0.264 71 K C 0.573 177.193 176.600 0.033 0.000 1.010 71 K CA 0.219 56.669 56.287 0.271 0.000 0.940 71 K CB 0.925 33.541 32.500 0.194 0.000 0.983 71 K HN 0.030 nan 8.250 nan 0.000 0.475 72 G N 1.233 109.963 108.800 -0.117 0.000 2.593 72 G HA2 -0.324 3.626 3.960 -0.016 0.000 0.237 72 G HA3 -0.324 3.626 3.960 -0.016 0.000 0.237 72 G C -1.005 173.460 174.900 -0.724 0.000 1.312 72 G CA 0.084 44.953 45.100 -0.385 0.000 0.896 72 G HN 0.848 nan 8.290 nan 0.000 0.574 73 K N 0.660 120.774 120.400 -0.476 0.000 2.171 73 K HA 0.422 4.732 4.320 -0.016 0.000 0.274 73 K C 1.536 178.103 176.600 -0.055 0.000 1.110 73 K CA 0.290 56.446 56.287 -0.219 0.000 0.952 73 K CB 0.087 32.595 32.500 0.013 0.000 1.309 73 K HN 1.136 nan 8.250 nan 0.000 0.414 74 V N 1.245 121.154 119.914 -0.008 0.000 3.647 74 V HA 0.165 4.275 4.120 -0.016 0.000 0.279 74 V C 0.208 176.350 176.094 0.080 0.000 1.314 74 V CA -0.270 62.072 62.300 0.070 0.000 1.125 74 V CB 0.416 32.314 31.823 0.126 0.000 0.907 74 V HN 0.198 nan 8.190 nan 0.000 0.434 75 V N 2.062 122.039 119.914 0.105 0.000 2.495 75 V HA 0.759 4.869 4.120 -0.016 0.000 0.298 75 V C 0.113 176.263 176.094 0.094 0.000 1.031 75 V CA 0.452 62.821 62.300 0.114 0.000 0.871 75 V CB 1.456 33.435 31.823 0.260 0.000 0.988 75 V HN 0.654 nan 8.190 nan 0.000 0.432 76 T N 0.433 115.021 114.554 0.057 0.000 2.896 76 T HA 0.473 4.813 4.350 -0.016 0.000 0.297 76 T C 0.534 175.262 174.700 0.047 0.000 1.108 76 T CA -0.861 61.270 62.100 0.052 0.000 1.004 76 T CB 2.174 71.060 68.868 0.029 0.000 1.159 76 T HN 0.417 nan 8.240 nan 0.000 0.499 77 K N 0.218 120.647 120.400 0.049 0.000 2.103 77 K HA -0.141 4.169 4.320 -0.016 0.000 0.207 77 K C 1.820 178.436 176.600 0.026 0.000 1.048 77 K CA 1.866 58.182 56.287 0.048 0.000 0.930 77 K CB -0.111 32.414 32.500 0.042 0.000 0.716 77 K HN 0.618 nan 8.250 nan 0.000 0.444 78 E N 0.808 121.013 120.200 0.008 0.000 2.072 78 E HA -0.128 4.212 4.350 -0.016 0.000 0.191 78 E C 1.679 178.253 176.600 -0.043 0.000 0.985 78 E CA 1.248 57.640 56.400 -0.014 0.000 0.801 78 E CB 0.000 29.691 29.700 -0.015 0.000 0.750 78 E HN 0.190 nan 8.360 nan 0.000 0.452 79 K N 0.224 120.595 120.400 -0.049 0.000 2.097 79 K HA -0.038 4.272 4.320 -0.016 0.000 0.206 79 K C 2.135 178.660 176.600 -0.126 0.000 1.049 79 K CA 0.969 57.195 56.287 -0.102 0.000 0.933 79 K CB -0.164 32.274 32.500 -0.104 0.000 0.717 79 K HN 0.122 nan 8.250 nan 0.000 0.442 80 I N 0.866 121.409 120.570 -0.045 0.000 2.179 80 I HA -0.291 3.869 4.170 -0.016 0.000 0.242 80 I C 2.669 178.784 176.117 -0.004 0.000 1.088 80 I CA 1.109 62.432 61.300 0.038 0.000 1.357 80 I CB -0.158 37.939 38.000 0.162 0.000 1.051 80 I HN 0.169 nan 8.210 nan 0.000 0.409 81 Q N 1.321 121.115 119.800 -0.010 0.000 2.084 81 Q HA -0.271 4.059 4.340 -0.016 0.000 0.202 81 Q C 1.964 177.901 176.000 -0.104 0.000 0.978 81 Q CA 2.053 57.841 55.803 -0.025 0.000 0.844 81 Q CB -0.245 28.487 28.738 -0.010 0.000 0.898 81 Q HN 0.504 nan 8.270 nan 0.000 0.426 82 E N -0.814 119.303 120.200 -0.138 0.000 2.031 82 E HA -0.221 4.119 4.350 -0.016 0.000 0.193 82 E C 1.809 178.231 176.600 -0.295 0.000 0.994 82 E CA 1.260 57.548 56.400 -0.186 0.000 0.800 82 E CB -0.359 29.233 29.700 -0.180 0.000 0.752 82 E HN 0.429 nan 8.360 nan 0.000 0.447 83 A N 1.558 124.139 122.820 -0.398 0.000 1.908 83 A HA -0.266 4.044 4.320 -0.016 0.000 0.218 83 A C 2.160 179.315 177.584 -0.714 0.000 1.181 83 A CA 1.997 53.662 52.037 -0.620 0.000 0.627 83 A CB -0.663 17.890 19.000 -0.745 0.000 0.818 83 A HN 0.303 nan 8.150 nan 0.000 0.445 84 K N -0.133 119.863 120.400 -0.673 0.000 2.032 84 K HA -0.230 4.081 4.320 -0.016 0.000 0.209 84 K C 1.907 178.451 176.600 -0.093 0.000 1.048 84 K CA 1.914 58.027 56.287 -0.291 0.000 0.927 84 K CB -0.220 32.300 32.500 0.034 0.000 0.712 84 K HN 0.674 nan 8.250 nan 0.000 0.441 85 E N 0.012 120.140 120.200 -0.120 0.000 2.072 85 E HA -0.142 4.199 4.350 -0.016 0.000 0.191 85 E C 2.090 178.628 176.600 -0.103 0.000 0.985 85 E CA 1.211 57.567 56.400 -0.073 0.000 0.801 85 E CB 0.017 29.669 29.700 -0.080 0.000 0.750 85 E HN 0.093 nan 8.360 nan 0.000 0.452 86 V N 0.847 120.624 119.914 -0.229 0.000 2.255 86 V HA -0.277 3.833 4.120 -0.016 0.000 0.247 86 V C 1.997 177.942 176.094 -0.249 0.000 1.051 86 V CA 1.855 63.959 62.300 -0.326 0.000 1.018 86 V CB -0.622 30.857 31.823 -0.573 0.000 0.641 86 V HN 0.248 nan 8.190 nan 0.000 0.445 87 Y N 0.118 120.398 120.300 -0.034 0.000 2.352 87 Y HA -0.116 4.424 4.550 -0.017 0.000 0.292 87 Y C 2.598 178.673 175.900 0.292 0.000 1.136 87 Y CA 1.452 59.668 58.100 0.194 0.000 1.227 87 Y CB -0.563 38.081 38.460 0.307 0.000 0.991 87 Y HN 0.137 nan 8.280 nan 0.000 0.545 88 R N 0.650 121.326 120.500 0.293 0.000 2.091 88 R HA -0.206 4.125 4.340 -0.016 0.000 0.238 88 R C 2.244 178.656 176.300 0.187 0.000 1.136 88 R CA 1.909 58.151 56.100 0.236 0.000 0.959 88 R CB -0.225 30.160 30.300 0.142 0.000 0.856 88 R HN 0.432 nan 8.270 nan 0.000 0.437 89 E N -0.892 119.379 120.200 0.118 0.000 2.076 89 E HA -0.228 4.112 4.350 -0.016 0.000 0.190 89 E C 1.769 178.419 176.600 0.083 0.000 0.979 89 E CA 1.079 57.523 56.400 0.073 0.000 0.807 89 E CB -0.112 29.599 29.700 0.019 0.000 0.761 89 E HN 0.439 nan 8.360 nan 0.000 0.454 90 H N -0.687 118.356 119.070 -0.046 0.000 2.352 90 H HA -0.134 4.413 4.556 -0.016 0.000 0.299 90 H C 1.235 176.425 175.328 -0.229 0.000 1.097 90 H CA 2.026 57.965 56.048 -0.182 0.000 1.311 90 H CB -0.143 29.451 29.762 -0.280 0.000 1.377 90 H HN 0.160 nan 8.280 nan 0.000 0.504 91 F N -0.071 119.944 119.950 0.108 0.000 2.749 91 F HA 0.129 4.647 4.527 -0.017 0.000 0.300 91 F C 0.836 176.654 175.800 0.030 0.000 1.103 91 F CA 0.155 58.175 58.000 0.034 0.000 1.342 91 F CB 0.313 39.379 39.000 0.109 0.000 1.098 91 F HN 0.003 nan 8.300 nan 0.000 0.586 92 Q N 1.252 121.162 119.800 0.184 0.000 2.457 92 Q HA -0.257 4.074 4.340 -0.016 0.000 0.283 92 Q C -0.887 175.196 176.000 0.138 0.000 1.234 92 Q CA 1.375 57.251 55.803 0.122 0.000 0.877 92 Q CB -1.606 27.173 28.738 0.069 0.000 1.250 92 Q HN 0.536 nan 8.270 nan 0.000 0.481 93 D N -0.962 119.551 120.400 0.189 0.000 2.685 93 D HA 0.171 4.801 4.640 -0.016 0.000 0.236 93 D C -1.619 174.789 176.300 0.179 0.000 1.233 93 D CA -0.484 53.605 54.000 0.149 0.000 0.760 93 D CB 1.055 41.927 40.800 0.120 0.000 1.410 93 D HN -0.090 nan 8.370 nan 0.000 0.439 94 D N 2.429 122.913 120.400 0.139 0.000 2.500 94 D HA 0.183 4.813 4.640 -0.016 0.000 0.219 94 D C 0.219 176.607 176.300 0.147 0.000 1.137 94 D CA -0.018 54.082 54.000 0.167 0.000 0.946 94 D CB 1.059 41.944 40.800 0.140 0.000 1.022 94 D HN 0.105 nan 8.370 nan 0.000 0.518 95 V N 5.292 125.295 119.914 0.147 0.000 3.605 95 V HA 0.185 4.295 4.120 -0.016 0.000 0.284 95 V C 0.349 176.564 176.094 0.201 0.000 1.386 95 V CA -0.366 61.986 62.300 0.087 0.000 1.053 95 V CB -0.304 31.436 31.823 -0.138 0.000 0.857 95 V HN 0.291 nan 8.190 nan 0.000 0.436 96 F N 2.563 122.575 119.950 0.103 0.000 2.608 96 F HA 0.201 4.718 4.527 -0.017 0.000 0.380 96 F C 0.790 176.594 175.800 0.006 0.000 1.083 96 F CA 0.018 58.083 58.000 0.108 0.000 1.266 96 F CB 0.214 39.332 39.000 0.197 0.000 1.076 96 F HN 0.186 nan 8.300 nan 0.000 0.574 97 N N 5.021 123.157 118.700 -0.940 0.000 2.971 97 N HA -0.061 4.669 4.740 -0.016 0.000 0.294 97 N C 1.203 176.094 175.510 -1.030 0.000 1.210 97 N CA 0.409 52.722 53.050 -1.228 0.000 1.157 97 N CB -0.394 36.946 38.487 -1.912 0.000 1.450 97 N HN 0.872 nan 8.380 nan 0.000 0.527 98 E N 1.686 121.525 120.200 -0.601 0.000 2.085 98 E HA -0.200 4.141 4.350 -0.016 0.000 0.194 98 E C 1.493 178.015 176.600 -0.130 0.000 0.994 98 E CA 0.936 57.215 56.400 -0.202 0.000 0.801 98 E CB 0.199 29.948 29.700 0.082 0.000 0.743 98 E HN 0.466 nan 8.360 nan 0.000 0.453 99 R N -0.387 119.998 120.500 -0.192 0.000 2.080 99 R HA -0.121 4.209 4.340 -0.016 0.000 0.236 99 R C 2.539 178.765 176.300 -0.124 0.000 1.137 99 R CA 1.337 57.368 56.100 -0.115 0.000 0.943 99 R CB -0.699 29.528 30.300 -0.123 0.000 0.846 99 R HN 0.315 nan 8.270 nan 0.000 0.431 100 G N -0.152 108.426 108.800 -0.370 0.000 2.469 100 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.219 100 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.219 100 G C 0.970 175.786 174.900 -0.139 0.000 1.150 100 G CA 0.773 45.662 45.100 -0.353 0.000 0.763 100 G HN 0.421 nan 8.290 nan 0.000 0.561 101 W N 0.560 121.764 121.300 -0.160 0.000 2.436 101 W HA 0.116 4.766 4.660 -0.017 0.000 0.284 101 W C 2.557 179.118 176.519 0.070 0.000 1.225 101 W CA 0.582 57.924 57.345 -0.004 0.000 1.271 101 W CB -0.127 29.282 29.460 -0.084 0.000 1.114 101 W HN 0.212 nan 8.180 nan 0.000 0.559 102 N N -0.882 117.962 118.700 0.241 0.000 2.188 102 N HA -0.255 4.475 4.740 -0.016 0.000 0.184 102 N C 1.582 177.194 175.510 0.170 0.000 1.018 102 N CA 1.263 54.422 53.050 0.182 0.000 0.858 102 N CB -0.418 38.146 38.487 0.128 0.000 0.989 102 N HN 0.106 nan 8.380 nan 0.000 0.426 103 Y N 1.658 121.997 120.300 0.065 0.000 2.181 103 Y HA -0.109 4.431 4.550 -0.016 0.000 0.288 103 Y C 1.880 177.839 175.900 0.099 0.000 1.146 103 Y CA 1.342 59.476 58.100 0.057 0.000 1.164 103 Y CB -0.217 38.275 38.460 0.052 0.000 0.982 103 Y HN 0.024 nan 8.280 nan 0.000 0.515 104 I N -0.658 120.009 120.570 0.162 0.000 2.315 104 I HA -0.261 3.899 4.170 -0.016 0.000 0.248 104 I C 2.248 178.451 176.117 0.143 0.000 1.117 104 I CA 1.022 62.426 61.300 0.173 0.000 1.404 104 I CB -0.400 37.728 38.000 0.213 0.000 1.071 104 I HN 0.309 nan 8.210 nan 0.000 0.419 105 L N 0.777 122.093 121.223 0.155 0.000 2.017 105 L HA -0.190 4.140 4.340 -0.016 0.000 0.208 105 L C 2.500 179.391 176.870 0.034 0.000 1.073 105 L CA 1.941 56.858 54.840 0.130 0.000 0.745 105 L CB -0.690 41.455 42.059 0.143 0.000 0.894 105 L HN 0.148 nan 8.230 nan 0.000 0.432 106 E N -0.110 120.071 120.200 -0.033 0.000 2.015 106 E HA -0.256 4.084 4.350 -0.016 0.000 0.191 106 E C 2.230 178.694 176.600 -0.227 0.000 0.991 106 E CA 1.382 57.721 56.400 -0.101 0.000 0.802 106 E CB -0.346 29.299 29.700 -0.092 0.000 0.759 106 E HN 0.319 nan 8.360 nan 0.000 0.447 107 K N 0.134 120.260 120.400 -0.456 0.000 2.097 107 K HA -0.112 4.198 4.320 -0.016 0.000 0.205 107 K C 0.992 177.121 176.600 -0.786 0.000 1.050 107 K CA 1.131 56.965 56.287 -0.756 0.000 0.938 107 K CB -0.123 31.573 32.500 -1.339 0.000 0.718 107 K HN 0.108 nan 8.250 nan 0.000 0.442 108 Y N 0.124 120.327 120.300 -0.162 0.000 2.696 108 Y HA 0.231 4.772 4.550 -0.016 0.000 0.260 108 Y C -0.325 175.572 175.900 -0.005 0.000 1.165 108 Y CA -0.593 57.457 58.100 -0.083 0.000 1.189 108 Y CB 0.296 38.733 38.460 -0.037 0.000 1.180 108 Y HN 0.105 nan 8.280 nan 0.000 0.538 109 D N 1.099 121.550 120.400 0.084 0.000 2.708 109 D HA -0.203 4.428 4.640 -0.016 0.000 0.236 109 D C 1.343 177.830 176.300 0.311 0.000 1.146 109 D CA 1.522 55.605 54.000 0.139 0.000 0.662 109 D CB -1.140 39.701 40.800 0.069 0.000 1.059 109 D HN 0.759 nan 8.370 nan 0.000 0.428 110 G N -0.428 108.533 108.800 0.269 0.000 2.155 110 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.257 110 G HA3 -0.346 3.604 3.960 -0.016 0.000 0.257 110 G C 0.086 175.139 174.900 0.255 0.000 0.983 110 G CA 0.517 45.772 45.100 0.258 0.000 0.676 110 G HN 0.704 nan 8.290 nan 0.000 0.528 111 H N -0.459 118.701 119.070 0.150 0.000 2.527 111 H HA 0.554 5.101 4.556 -0.016 0.000 0.321 111 H C 1.023 176.393 175.328 0.070 0.000 1.087 111 H CA -0.658 55.457 56.048 0.111 0.000 1.337 111 H CB 0.849 30.649 29.762 0.064 0.000 1.440 111 H HN 0.224 nan 8.280 nan 0.000 0.490 112 L N 5.868 127.197 121.223 0.177 0.000 2.500 112 L HA 0.142 4.472 4.340 -0.016 0.000 0.272 112 L C -1.792 175.067 176.870 -0.019 0.000 1.149 112 L CA -1.618 53.283 54.840 0.101 0.000 0.897 112 L CB 0.339 42.514 42.059 0.194 0.000 1.178 112 L HN 0.485 nan 8.230 nan 0.000 0.473 113 P HA 0.129 nan 4.420 nan 0.000 0.231 113 P C -0.589 176.608 177.300 -0.171 0.000 1.756 113 P CA 0.302 63.173 63.100 -0.383 0.000 0.990 113 P CB -0.371 30.999 31.700 -0.549 0.000 1.973 114 I N -3.353 117.215 120.570 -0.003 0.000 2.969 114 I HA 0.638 4.798 4.170 -0.016 0.000 0.307 114 I C -0.877 175.357 176.117 0.195 0.000 1.149 114 I CA -1.471 59.878 61.300 0.081 0.000 1.008 114 I CB 3.183 41.240 38.000 0.095 0.000 1.232 114 I HN -0.185 nan 8.210 nan 0.000 0.435 115 E N 3.424 123.729 120.200 0.175 0.000 2.199 115 E HA 0.649 4.989 4.350 -0.016 0.000 0.265 115 E C -1.853 174.878 176.600 0.219 0.000 0.882 115 E CA -0.773 55.748 56.400 0.202 0.000 0.759 115 E CB 2.443 32.229 29.700 0.142 0.000 1.148 115 E HN 0.594 nan 8.360 nan 0.000 0.412 116 V N 4.643 124.712 119.914 0.257 0.000 2.495 116 V HA 0.429 4.539 4.120 -0.016 0.000 0.298 116 V C -0.401 175.817 176.094 0.207 0.000 1.031 116 V CA -0.798 61.629 62.300 0.212 0.000 0.871 116 V CB 1.715 33.622 31.823 0.140 0.000 0.988 116 V HN 0.626 nan 8.190 nan 0.000 0.432 117 K N 2.917 123.439 120.400 0.203 0.000 2.259 117 K HA 0.925 5.235 4.320 -0.016 0.000 0.252 117 K C -0.647 176.073 176.600 0.200 0.000 0.936 117 K CA -0.551 55.848 56.287 0.187 0.000 0.810 117 K CB 2.563 35.155 32.500 0.153 0.000 1.143 117 K HN 0.852 nan 8.250 nan 0.000 0.427 118 A N 1.013 123.941 122.820 0.181 0.000 2.606 118 A HA 0.524 4.834 4.320 -0.016 0.000 0.293 118 A C -0.797 176.831 177.584 0.073 0.000 1.082 118 A CA -0.867 51.237 52.037 0.112 0.000 0.685 118 A CB 0.950 20.063 19.000 0.190 0.000 1.284 118 A HN 0.491 nan 8.150 nan 0.000 0.408 119 V N -1.092 118.741 119.914 -0.135 0.000 2.881 119 V HA 0.534 4.644 4.120 -0.016 0.000 0.303 119 V C -2.557 173.594 176.094 0.096 0.000 1.070 119 V CA -1.710 60.564 62.300 -0.044 0.000 1.074 119 V CB 0.023 31.751 31.823 -0.158 0.000 1.012 119 V HN 0.662 nan 8.190 nan 0.000 0.482 120 P HA 0.043 nan 4.420 nan 0.000 0.265 120 P C -0.153 177.014 177.300 -0.221 0.000 1.187 120 P CA 0.305 63.253 63.100 -0.253 0.000 0.766 120 P CB 0.219 31.781 31.700 -0.229 0.000 0.820 121 E N 1.858 121.751 120.200 -0.513 0.000 2.415 121 E HA 0.131 4.472 4.350 -0.016 0.000 0.263 121 E C 1.491 178.027 176.600 -0.107 0.000 0.995 121 E CA 1.323 57.676 56.400 -0.078 0.000 0.915 121 E CB 0.002 29.770 29.700 0.114 0.000 0.951 121 E HN 0.811 nan 8.360 nan 0.000 0.449 122 G N 2.906 111.711 108.800 0.008 0.000 2.217 122 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.246 122 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.246 122 G C 0.457 175.339 174.900 -0.030 0.000 0.990 122 G CA 0.242 45.299 45.100 -0.072 0.000 0.627 122 G HN 0.469 nan 8.290 nan 0.000 0.522 123 S N -0.203 115.518 115.700 0.034 0.000 2.558 123 S HA 0.388 4.848 4.470 -0.016 0.000 0.288 123 S C 0.550 175.165 174.600 0.026 0.000 1.318 123 S CA 0.157 58.378 58.200 0.035 0.000 1.056 123 S CB 1.830 65.062 63.200 0.053 0.000 0.853 123 S HN 0.755 nan 8.310 nan 0.000 0.505 124 V N 5.514 125.416 119.914 -0.020 0.000 2.311 124 V HA 0.340 4.450 4.120 -0.016 0.000 0.275 124 V C -0.292 175.685 176.094 -0.194 0.000 1.022 124 V CA -0.455 61.816 62.300 -0.049 0.000 0.830 124 V CB 0.323 32.133 31.823 -0.023 0.000 1.012 124 V HN 0.631 nan 8.190 nan 0.000 0.452 125 I N 6.704 127.141 120.570 -0.221 0.000 2.474 125 I HA 0.503 4.663 4.170 -0.016 0.000 0.294 125 I C -2.467 173.486 176.117 -0.274 0.000 1.005 125 I CA -2.863 58.161 61.300 -0.460 0.000 1.113 125 I CB 1.950 39.744 38.000 -0.343 0.000 1.289 125 I HN 0.317 nan 8.210 nan 0.000 0.436 126 P HA 0.142 nan 4.420 nan 0.000 0.269 126 P C -0.045 177.225 177.300 -0.050 0.000 1.215 126 P CA -0.376 62.665 63.100 -0.097 0.000 0.780 126 P CB 0.478 32.163 31.700 -0.025 0.000 0.898 127 R N 1.574 122.078 120.500 0.007 0.000 2.756 127 R HA 0.211 4.541 4.340 -0.016 0.000 0.264 127 R C 1.437 177.746 176.300 0.014 0.000 1.026 127 R CA 1.145 57.259 56.100 0.023 0.000 1.121 127 R CB -0.987 29.340 30.300 0.044 0.000 0.999 127 R HN 0.914 nan 8.270 nan 0.000 0.449 128 G N 1.243 110.052 108.800 0.015 0.000 2.136 128 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.242 128 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.242 128 G C -0.177 174.727 174.900 0.007 0.000 0.989 128 G CA 0.364 45.472 45.100 0.014 0.000 0.682 128 G HN 0.627 nan 8.290 nan 0.000 0.522 129 N N -1.299 117.402 118.700 0.002 0.000 2.384 129 N HA 0.548 5.278 4.740 -0.016 0.000 0.301 129 N C -0.063 175.450 175.510 0.004 0.000 1.133 129 N CA -0.442 52.600 53.050 -0.013 0.000 0.853 129 N CB 2.632 41.096 38.487 -0.038 0.000 1.241 129 N HN 0.260 nan 8.380 nan 0.000 0.502 130 V N 3.246 123.148 119.914 -0.020 0.000 2.529 130 V HA 0.075 4.186 4.120 -0.016 0.000 0.292 130 V C 0.497 176.578 176.094 -0.023 0.000 1.028 130 V CA 0.544 62.853 62.300 0.014 0.000 1.074 130 V CB -0.273 31.514 31.823 -0.059 0.000 0.958 130 V HN 0.641 nan 8.190 nan 0.000 0.481 131 L N 6.733 127.949 121.223 -0.011 0.000 2.388 131 L HA 0.397 4.727 4.340 -0.016 0.000 0.209 131 L C 0.204 176.960 176.870 -0.189 0.000 1.061 131 L CA 0.358 55.090 54.840 -0.181 0.000 0.834 131 L CB 0.057 42.086 42.059 -0.050 0.000 1.029 131 L HN 0.766 nan 8.230 nan 0.000 0.473 132 F N -1.440 118.485 119.950 -0.043 0.000 2.678 132 F HA 0.623 5.141 4.527 -0.014 0.000 0.308 132 F C -0.755 175.089 175.800 0.073 0.000 1.118 132 F CA -1.113 56.880 58.000 -0.011 0.000 0.959 132 F CB 0.975 39.984 39.000 0.015 0.000 1.305 132 F HN -0.175 nan 8.300 nan 0.000 0.443 133 T N -0.119 114.612 114.554 0.295 0.000 2.916 133 T HA 0.873 5.213 4.350 -0.016 0.000 0.292 133 T C -1.502 173.283 174.700 0.141 0.000 1.055 133 T CA -0.876 61.245 62.100 0.036 0.000 1.009 133 T CB 1.730 70.482 68.868 -0.194 0.000 1.118 133 T HN 0.879 nan 8.240 nan 0.000 0.497 134 V N 1.859 121.772 119.914 -0.002 0.000 2.841 134 V HA 0.784 4.894 4.120 -0.016 0.000 0.310 134 V C -0.747 175.378 176.094 0.051 0.000 1.090 134 V CA -0.889 61.492 62.300 0.136 0.000 0.930 134 V CB 1.652 33.681 31.823 0.343 0.000 1.014 134 V HN 1.201 nan 8.190 nan 0.000 0.425 135 E N 2.599 122.879 120.200 0.133 0.000 2.392 135 E HA 0.405 4.745 4.350 -0.016 0.000 0.279 135 E C -1.577 175.089 176.600 0.110 0.000 0.964 135 E CA -1.005 55.498 56.400 0.172 0.000 0.777 135 E CB 1.987 31.879 29.700 0.320 0.000 1.249 135 E HN 0.635 nan 8.360 nan 0.000 0.449 136 N N 0.999 119.734 118.700 0.060 0.000 2.530 136 N HA 0.042 4.772 4.740 -0.016 0.000 0.277 136 N C 0.478 175.994 175.510 0.010 0.000 1.168 136 N CA 0.084 53.119 53.050 -0.026 0.000 0.979 136 N CB 1.381 39.801 38.487 -0.111 0.000 1.141 136 N HN 0.687 nan 8.380 nan 0.000 0.459 137 T N -3.891 110.645 114.554 -0.031 0.000 3.054 137 T HA 0.072 4.412 4.350 -0.016 0.000 0.255 137 T C -0.140 174.567 174.700 0.012 0.000 1.035 137 T CA -0.162 61.935 62.100 -0.005 0.000 0.941 137 T CB 0.028 68.874 68.868 -0.037 0.000 1.026 137 T HN 0.559 nan 8.240 nan 0.000 0.533 138 D N 1.192 121.595 120.400 0.005 0.000 2.593 138 D HA 0.359 4.989 4.640 -0.016 0.000 0.251 138 D C -2.290 174.053 176.300 0.071 0.000 1.140 138 D CA -2.300 51.760 54.000 0.100 0.000 0.855 138 D CB 2.685 43.620 40.800 0.226 0.000 1.267 138 D HN -0.208 nan 8.370 nan 0.000 0.532 139 P HA -0.124 nan 4.420 nan 0.000 0.217 139 P C 0.898 178.274 177.300 0.127 0.000 1.148 139 P CA 0.905 64.056 63.100 0.084 0.000 0.828 139 P CB 0.475 32.212 31.700 0.061 0.000 0.783 140 E N -1.456 118.781 120.200 0.063 0.000 2.268 140 E HA -0.073 4.267 4.350 -0.016 0.000 0.195 140 E C 0.754 177.367 176.600 0.023 0.000 0.995 140 E CA 0.754 57.152 56.400 -0.004 0.000 0.836 140 E CB -0.627 28.802 29.700 -0.452 0.000 0.763 140 E HN 0.285 nan 8.360 nan 0.000 0.491 141 C N 1.692 120.908 119.300 -0.140 0.000 2.470 141 C HA 0.166 4.617 4.460 -0.016 0.000 0.311 141 C C 1.745 176.256 174.990 -0.798 0.000 1.387 141 C CA -1.079 57.523 59.018 -0.693 0.000 1.783 141 C CB -2.253 25.131 27.740 -0.593 0.000 2.416 141 C HN 0.454 nan 8.230 nan 0.000 0.558 142 Y N 0.033 120.140 120.300 -0.322 0.000 2.256 142 Y HA -0.188 4.352 4.550 -0.016 0.000 0.288 142 Y C 2.185 177.921 175.900 -0.274 0.000 1.155 142 Y CA 1.487 59.443 58.100 -0.239 0.000 1.203 142 Y CB -0.898 37.476 38.460 -0.144 0.000 0.980 142 Y HN 0.629 nan 8.280 nan 0.000 0.530 143 W N 0.308 121.014 121.300 -0.991 0.000 2.595 143 W HA 0.010 4.660 4.660 -0.017 0.000 0.257 143 W C 1.326 177.796 176.519 -0.082 0.000 1.267 143 W CA 0.286 57.362 57.345 -0.449 0.000 1.300 143 W CB -1.006 28.171 29.460 -0.473 0.000 1.120 143 W HN 0.253 nan 8.180 nan 0.000 0.618 144 L N 2.587 123.212 121.223 -0.995 0.000 2.141 144 L HA -0.087 4.243 4.340 -0.016 0.000 0.209 144 L C 2.426 179.235 176.870 -0.100 0.000 1.094 144 L CA 2.432 56.827 54.840 -0.741 0.000 0.763 144 L CB -1.062 40.297 42.059 -1.166 0.000 0.908 144 L HN -0.157 nan 8.230 nan 0.000 0.437 145 T N -0.008 114.514 114.554 -0.054 0.000 2.635 145 T HA -0.246 4.095 4.350 -0.016 0.000 0.267 145 T C 1.619 176.520 174.700 0.335 0.000 1.040 145 T CA 2.363 64.551 62.100 0.146 0.000 1.156 145 T CB -0.486 68.470 68.868 0.146 0.000 0.863 145 T HN 0.530 nan 8.240 nan 0.000 0.430 146 N N -0.381 118.561 118.700 0.404 0.000 2.446 146 N HA 0.002 4.732 4.740 -0.016 0.000 0.179 146 N C 1.571 177.339 175.510 0.430 0.000 1.054 146 N CA 0.026 53.377 53.050 0.500 0.000 0.905 146 N CB 0.046 38.891 38.487 0.597 0.000 0.973 146 N HN 0.455 nan 8.380 nan 0.000 0.448 147 W N 3.037 124.504 121.300 0.279 0.000 2.358 147 W HA -0.071 4.578 4.660 -0.018 0.000 0.303 147 W C 1.270 177.883 176.519 0.157 0.000 1.208 147 W CA 0.973 58.483 57.345 0.274 0.000 1.274 147 W CB -0.102 29.610 29.460 0.419 0.000 1.138 147 W HN 0.016 nan 8.180 nan 0.000 0.515 148 I N -0.462 120.369 120.570 0.434 0.000 3.749 148 I HA 0.042 4.203 4.170 -0.016 0.000 0.314 148 I C 1.861 177.934 176.117 -0.074 0.000 1.267 148 I CA 0.851 62.287 61.300 0.226 0.000 1.169 148 I CB -0.765 37.345 38.000 0.183 0.000 1.009 148 I HN -0.004 nan 8.210 nan 0.000 0.444 149 E N 2.220 122.290 120.200 -0.217 0.000 2.058 149 E HA -0.217 4.123 4.350 -0.016 0.000 0.194 149 E C 1.762 178.151 176.600 -0.352 0.000 0.997 149 E CA 2.423 58.406 56.400 -0.695 0.000 0.801 149 E CB -0.110 29.263 29.700 -0.545 0.000 0.746 149 E HN 0.548 nan 8.360 nan 0.000 0.450 150 T N 1.454 115.900 114.554 -0.179 0.000 2.635 150 T HA -0.225 4.115 4.350 -0.016 0.000 0.267 150 T C 1.906 176.571 174.700 -0.058 0.000 1.040 150 T CA 1.596 63.636 62.100 -0.100 0.000 1.156 150 T CB -0.412 68.375 68.868 -0.134 0.000 0.863 150 T HN 0.231 nan 8.240 nan 0.000 0.430 151 I N 0.801 121.329 120.570 -0.069 0.000 2.226 151 I HA -0.057 4.103 4.170 -0.016 0.000 0.245 151 I C 2.030 178.110 176.117 -0.062 0.000 1.100 151 I CA 1.318 62.575 61.300 -0.072 0.000 1.374 151 I CB -0.316 37.652 38.000 -0.053 0.000 1.057 151 I HN 0.212 nan 8.210 nan 0.000 0.413 152 L N -0.986 120.190 121.223 -0.077 0.000 2.156 152 L HA -0.104 4.226 4.340 -0.016 0.000 0.208 152 L C 2.399 179.338 176.870 0.115 0.000 1.095 152 L CA 0.544 55.355 54.840 -0.050 0.000 0.770 152 L CB -0.591 41.448 42.059 -0.033 0.000 0.914 152 L HN 0.055 nan 8.230 nan 0.000 0.439 153 V N -0.312 119.699 119.914 0.162 0.000 2.759 153 V HA -0.244 3.867 4.120 -0.016 0.000 0.256 153 V C 2.256 178.640 176.094 0.483 0.000 1.080 153 V CA 1.297 63.851 62.300 0.423 0.000 1.101 153 V CB -0.539 31.484 31.823 0.334 0.000 0.698 153 V HN 0.518 nan 8.190 nan 0.000 0.477 154 Q N 0.341 120.306 119.800 0.275 0.000 2.508 154 Q HA -0.143 4.187 4.340 -0.016 0.000 0.214 154 Q C 2.292 178.265 176.000 -0.045 0.000 0.979 154 Q CA 1.357 57.272 55.803 0.187 0.000 0.911 154 Q CB -0.240 28.535 28.738 0.062 0.000 0.969 154 Q HN 0.840 nan 8.270 nan 0.000 0.504 155 S N 0.484 116.195 115.700 0.018 0.000 2.469 155 S HA -0.141 4.319 4.470 -0.016 0.000 0.238 155 S C 1.590 176.163 174.600 -0.045 0.000 0.998 155 S CA 0.473 58.599 58.200 -0.123 0.000 0.957 155 S CB -0.760 62.309 63.200 -0.218 0.000 0.764 155 S HN 0.692 nan 8.310 nan 0.000 0.514 156 W N 0.878 122.305 121.300 0.211 0.000 2.325 156 W HA -0.245 4.409 4.660 -0.009 0.000 0.299 156 W C 1.797 178.435 176.519 0.199 0.000 1.215 156 W CA 0.874 58.403 57.345 0.307 0.000 1.244 156 W CB -1.172 28.488 29.460 0.333 0.000 1.140 156 W HN 0.363 nan 8.180 nan 0.000 0.523 157 Y N 4.225 123.732 120.300 -1.321 0.000 2.089 157 Y HA -0.141 4.397 4.550 -0.020 0.000 0.282 157 Y C -0.043 175.553 175.900 -0.507 0.000 1.139 157 Y CA 2.328 59.592 58.100 -1.393 0.000 1.123 157 Y CB -1.969 35.641 38.460 -1.416 0.000 0.980 157 Y HN -0.214 nan 8.280 nan 0.000 0.493 158 P HA -0.185 nan 4.420 nan 0.000 0.217 158 P C 1.824 179.014 177.300 -0.183 0.000 1.150 158 P CA 2.020 64.887 63.100 -0.387 0.000 0.832 158 P CB -0.154 31.349 31.700 -0.330 0.000 0.787 159 I N -0.111 120.376 120.570 -0.138 0.000 2.179 159 I HA -0.210 3.950 4.170 -0.016 0.000 0.242 159 I C 2.367 178.493 176.117 0.015 0.000 1.088 159 I CA 1.888 63.189 61.300 0.002 0.000 1.357 159 I CB -1.181 36.904 38.000 0.141 0.000 1.051 159 I HN -0.006 nan 8.210 nan 0.000 0.409 160 T N 0.239 114.803 114.554 0.016 0.000 2.777 160 T HA -0.100 4.240 4.350 -0.016 0.000 0.266 160 T C 2.003 176.658 174.700 -0.074 0.000 1.040 160 T CA 1.096 63.212 62.100 0.027 0.000 1.141 160 T CB -0.229 68.782 68.868 0.238 0.000 0.868 160 T HN 0.089 nan 8.240 nan 0.000 0.444 161 V N 1.770 121.549 119.914 -0.224 0.000 2.295 161 V HA -0.158 3.952 4.120 -0.016 0.000 0.246 161 V C 2.916 178.961 176.094 -0.082 0.000 1.049 161 V CA 1.728 63.901 62.300 -0.212 0.000 1.024 161 V CB -1.207 30.355 31.823 -0.435 0.000 0.648 161 V HN 0.522 nan 8.190 nan 0.000 0.447 162 A N -0.353 122.415 122.820 -0.086 0.000 1.908 162 A HA -0.233 4.077 4.320 -0.016 0.000 0.218 162 A C 2.391 179.968 177.584 -0.011 0.000 1.181 162 A CA 2.587 54.587 52.037 -0.062 0.000 0.627 162 A CB -0.936 18.017 19.000 -0.079 0.000 0.818 162 A HN 0.519 nan 8.150 nan 0.000 0.445 163 T N -0.051 114.511 114.554 0.013 0.000 2.737 163 T HA -0.131 4.209 4.350 -0.016 0.000 0.265 163 T C 1.954 176.735 174.700 0.134 0.000 1.038 163 T CA 1.592 63.730 62.100 0.064 0.000 1.144 163 T CB -0.419 68.483 68.868 0.055 0.000 0.866 163 T HN 0.660 nan 8.240 nan 0.000 0.434 164 N N 0.816 119.580 118.700 0.108 0.000 2.166 164 N HA -0.078 4.652 4.740 -0.016 0.000 0.186 164 N C 1.997 177.620 175.510 0.189 0.000 1.019 164 N CA 1.440 54.618 53.050 0.214 0.000 0.856 164 N CB -0.361 38.199 38.487 0.122 0.000 0.993 164 N HN 0.209 nan 8.380 nan 0.000 0.426 165 S N -0.080 115.715 115.700 0.159 0.000 2.356 165 S HA -0.107 4.354 4.470 -0.016 0.000 0.223 165 S C 2.009 176.764 174.600 0.258 0.000 1.032 165 S CA 1.082 59.433 58.200 0.251 0.000 1.005 165 S CB -0.359 63.022 63.200 0.301 0.000 0.867 165 S HN 0.424 nan 8.310 nan 0.000 0.449 166 R N 0.516 121.090 120.500 0.122 0.000 2.096 166 R HA -0.058 4.273 4.340 -0.016 0.000 0.235 166 R C 2.120 178.465 176.300 0.075 0.000 1.127 166 R CA 1.623 57.747 56.100 0.039 0.000 0.968 166 R CB -0.202 30.090 30.300 -0.013 0.000 0.861 166 R HN 0.347 nan 8.270 nan 0.000 0.440 167 E N 0.631 120.903 120.200 0.120 0.000 2.110 167 E HA -0.208 4.132 4.350 -0.016 0.000 0.193 167 E C 1.964 178.612 176.600 0.080 0.000 0.988 167 E CA 1.264 57.718 56.400 0.090 0.000 0.804 167 E CB -0.058 29.707 29.700 0.108 0.000 0.745 167 E HN 0.557 nan 8.360 nan 0.000 0.458 168 Q N 0.262 120.137 119.800 0.124 0.000 2.172 168 Q HA -0.077 4.253 4.340 -0.016 0.000 0.200 168 Q C 2.138 178.244 176.000 0.177 0.000 0.964 168 Q CA 0.906 56.770 55.803 0.101 0.000 0.855 168 Q CB -0.035 28.749 28.738 0.077 0.000 0.918 168 Q HN 0.096 nan 8.270 nan 0.000 0.444 169 K N 1.318 121.880 120.400 0.269 0.000 2.097 169 K HA -0.154 4.156 4.320 -0.016 0.000 0.206 169 K C 1.746 178.396 176.600 0.084 0.000 1.049 169 K CA 1.103 57.527 56.287 0.229 0.000 0.933 169 K CB 0.183 32.614 32.500 -0.115 0.000 0.717 169 K HN 0.010 nan 8.250 nan 0.000 0.442 170 K N 0.480 120.910 120.400 0.051 0.000 2.026 170 K HA -0.129 4.181 4.320 -0.016 0.000 0.208 170 K C 2.099 178.738 176.600 0.065 0.000 1.048 170 K CA 1.687 57.994 56.287 0.032 0.000 0.929 170 K CB -0.172 32.340 32.500 0.019 0.000 0.713 170 K HN 0.175 nan 8.250 nan 0.000 0.439 171 I N 1.160 121.776 120.570 0.078 0.000 2.127 171 I HA -0.315 3.846 4.170 -0.016 0.000 0.241 171 I C 2.265 178.487 176.117 0.175 0.000 1.075 171 I CA 1.321 62.692 61.300 0.119 0.000 1.334 171 I CB -0.305 37.709 38.000 0.023 0.000 1.040 171 I HN 0.125 nan 8.210 nan 0.000 0.405 172 L N 0.440 121.733 121.223 0.117 0.000 2.046 172 L HA -0.210 4.120 4.340 -0.016 0.000 0.208 172 L C 2.841 179.804 176.870 0.154 0.000 1.077 172 L CA 1.356 56.283 54.840 0.146 0.000 0.747 172 L CB -0.696 41.473 42.059 0.184 0.000 0.896 172 L HN 0.254 nan 8.230 nan 0.000 0.432 173 A N 0.063 122.947 122.820 0.106 0.000 1.902 173 A HA -0.264 4.046 4.320 -0.016 0.000 0.217 173 A C 2.400 180.012 177.584 0.047 0.000 1.181 173 A CA 2.027 54.098 52.037 0.056 0.000 0.623 173 A CB -0.474 18.533 19.000 0.011 0.000 0.818 173 A HN 0.352 nan 8.150 nan 0.000 0.443 174 K N -1.608 118.825 120.400 0.056 0.000 2.032 174 K HA -0.198 4.112 4.320 -0.016 0.000 0.209 174 K C 1.831 178.374 176.600 -0.097 0.000 1.048 174 K CA 1.944 58.215 56.287 -0.027 0.000 0.927 174 K CB -0.371 32.103 32.500 -0.043 0.000 0.712 174 K HN 0.543 nan 8.250 nan 0.000 0.441 175 Y N 0.646 120.934 120.300 -0.021 0.000 2.314 175 Y HA -0.075 4.465 4.550 -0.017 0.000 0.293 175 Y C 1.273 177.137 175.900 -0.059 0.000 1.129 175 Y CA -0.012 58.064 58.100 -0.041 0.000 1.201 175 Y CB -0.030 38.419 38.460 -0.018 0.000 0.999 175 Y HN 0.127 nan 8.280 nan 0.000 0.541 179 T N -1.326 113.037 114.554 -0.319 0.000 3.081 179 T HA 0.169 4.510 4.350 -0.016 0.000 0.250 179 T C 1.477 176.069 174.700 -0.180 0.000 1.100 179 T CA 1.131 62.859 62.100 -0.620 0.000 1.038 179 T CB 0.145 68.548 68.868 -0.775 0.000 0.962 179 T HN 0.201 nan 8.240 nan 0.000 0.516 180 S N -0.639 115.023 115.700 -0.064 0.000 2.653 180 S HA 0.524 4.984 4.470 -0.016 0.000 0.259 180 S C 1.836 176.448 174.600 0.019 0.000 1.076 180 S CA 0.553 58.759 58.200 0.009 0.000 1.051 180 S CB 0.012 63.221 63.200 0.015 0.000 0.994 180 S HN 1.171 nan 8.310 nan 0.000 0.552 181 G N 1.922 110.725 108.800 0.004 0.000 2.175 181 G HA2 -0.211 3.739 3.960 -0.016 0.000 0.244 181 G HA3 -0.211 3.739 3.960 -0.016 0.000 0.244 181 G C -0.210 174.692 174.900 0.004 0.000 0.982 181 G CA 0.327 45.432 45.100 0.008 0.000 0.641 181 G HN 1.186 nan 8.290 nan 0.000 0.527 182 N N -1.730 116.972 118.700 0.004 0.000 3.020 182 N HA 0.625 5.355 4.740 -0.016 0.000 0.248 182 N C 0.046 175.560 175.510 0.007 0.000 1.480 182 N CA -1.027 52.025 53.050 0.004 0.000 0.874 182 N CB 0.373 38.865 38.487 0.008 0.000 1.433 182 N HN 0.031 nan 8.380 nan 0.000 0.530 183 L N -0.533 120.692 121.223 0.004 0.000 2.965 183 L HA 0.381 4.711 4.340 -0.016 0.000 0.254 183 L C -0.696 176.182 176.870 0.015 0.000 1.220 183 L CA -0.498 54.346 54.840 0.007 0.000 1.023 183 L CB -0.387 41.664 42.059 -0.014 0.000 1.355 183 L HN 0.488 nan 8.230 nan 0.000 0.545 184 D N 1.469 121.884 120.400 0.025 0.000 2.493 184 D HA 0.195 4.825 4.640 -0.016 0.000 0.240 184 D C 1.356 177.702 176.300 0.077 0.000 1.142 184 D CA 1.309 55.334 54.000 0.041 0.000 0.872 184 D CB 1.295 42.117 40.800 0.036 0.000 1.173 184 D HN 0.344 nan 8.370 nan 0.000 0.467 185 G N 1.511 110.387 108.800 0.127 0.000 2.179 185 G HA2 -0.349 3.601 3.960 -0.016 0.000 0.260 185 G HA3 -0.349 3.601 3.960 -0.016 0.000 0.260 185 G C 1.019 176.033 174.900 0.190 0.000 0.977 185 G CA 0.504 45.755 45.100 0.250 0.000 0.641 185 G HN 0.504 nan 8.290 nan 0.000 0.533 186 L N 1.237 122.504 121.223 0.074 0.000 2.013 186 L HA 0.033 4.363 4.340 -0.016 0.000 0.212 186 L C 2.403 179.309 176.870 0.059 0.000 1.073 186 L CA 3.177 58.059 54.840 0.071 0.000 0.753 186 L CB -0.568 41.486 42.059 -0.008 0.000 0.890 186 L HN 0.409 nan 8.230 nan 0.000 0.432 187 E N -1.440 118.642 120.200 -0.196 0.000 2.463 187 E HA -0.187 4.153 4.350 -0.016 0.000 0.201 187 E C 0.748 177.258 176.600 -0.151 0.000 1.045 187 E CA 1.113 57.304 56.400 -0.347 0.000 0.872 187 E CB -0.424 28.901 29.700 -0.625 0.000 0.797 187 E HN 0.692 nan 8.360 nan 0.000 0.538 188 Y N -0.402 120.062 120.300 0.274 0.000 2.612 188 Y HA 0.289 4.825 4.550 -0.024 0.000 0.250 188 Y C 1.200 177.257 175.900 0.261 0.000 1.175 188 Y CA -0.437 57.846 58.100 0.305 0.000 1.205 188 Y CB 0.585 39.135 38.460 0.150 0.000 1.201 188 Y HN -0.130 nan 8.280 nan 0.000 0.532 189 K N 0.294 120.920 120.400 0.376 0.000 2.365 189 K HA 0.135 4.446 4.320 -0.016 0.000 0.197 189 K C -0.130 176.533 176.600 0.104 0.000 1.042 189 K CA 0.393 56.838 56.287 0.263 0.000 0.987 189 K CB 0.432 33.125 32.500 0.321 0.000 0.779 189 K HN 0.175 nan 8.250 nan 0.000 0.484 190 L N 1.386 122.467 121.223 -0.237 0.000 2.415 190 L HA 0.278 4.609 4.340 -0.016 0.000 0.268 190 L C -1.076 175.587 176.870 -0.345 0.000 0.984 190 L CA -0.509 54.047 54.840 -0.474 0.000 0.853 190 L CB 1.192 42.622 42.059 -1.048 0.000 1.215 190 L HN 0.057 nan 8.230 nan 0.000 0.419 191 H N 2.493 121.326 119.070 -0.396 0.000 2.487 191 H HA 0.246 4.794 4.556 -0.014 0.000 0.333 191 H C -1.077 173.819 175.328 -0.719 0.000 1.114 191 H CA -0.332 55.419 56.048 -0.494 0.000 1.310 191 H CB 1.683 31.032 29.762 -0.689 0.000 1.462 191 H HN 0.673 nan 8.280 nan 0.000 0.516 192 D N 3.919 123.953 120.400 -0.610 0.000 2.365 192 D HA 0.007 4.637 4.640 -0.016 0.000 0.237 192 D C -0.397 175.842 176.300 -0.103 0.000 1.190 192 D CA -0.171 53.538 54.000 -0.486 0.000 0.867 192 D CB -0.235 40.315 40.800 -0.418 0.000 1.050 192 D HN 0.272 nan 8.370 nan 0.000 0.491 193 F N 1.835 121.775 119.950 -0.017 0.000 2.647 193 F HA 0.350 4.865 4.527 -0.020 0.000 0.300 193 F C 2.048 177.868 175.800 0.033 0.000 1.106 193 F CA -0.729 57.295 58.000 0.039 0.000 1.313 193 F CB 0.580 39.595 39.000 0.024 0.000 1.007 193 F HN 0.534 nan 8.300 nan 0.000 0.536 194 G N -1.651 107.246 108.800 0.162 0.000 3.026 194 G HA2 -0.158 3.793 3.960 -0.016 0.000 0.208 194 G HA3 -0.158 3.793 3.960 -0.016 0.000 0.208 194 G C 1.448 176.457 174.900 0.183 0.000 1.169 194 G CA -0.037 45.142 45.100 0.131 0.000 0.788 194 G HN 0.402 nan 8.290 nan 0.000 0.533 195 Y N 1.764 122.101 120.300 0.060 0.000 2.081 195 Y HA -0.319 4.224 4.550 -0.011 0.000 0.280 195 Y C 3.060 178.978 175.900 0.031 0.000 1.163 195 Y CA 1.773 59.898 58.100 0.041 0.000 1.135 195 Y CB 0.200 38.684 38.460 0.041 0.000 0.970 195 Y HN 0.333 nan 8.280 nan 0.000 0.498 196 R N -0.176 120.432 120.500 0.180 0.000 2.189 196 R HA -0.008 4.322 4.340 -0.016 0.000 0.218 196 R C 1.935 178.277 176.300 0.070 0.000 1.074 196 R CA 1.240 57.370 56.100 0.050 0.000 0.991 196 R CB -0.769 29.531 30.300 -0.000 0.000 0.883 196 R HN 0.307 nan 8.270 nan 0.000 0.457 197 G N 1.773 110.632 108.800 0.099 0.000 2.985 197 G HA2 0.144 4.094 3.960 -0.016 0.000 0.209 197 G HA3 0.144 4.094 3.960 -0.016 0.000 0.209 197 G C 0.600 175.548 174.900 0.081 0.000 1.165 197 G CA 0.293 45.441 45.100 0.080 0.000 0.776 197 G HN 0.220 nan 8.290 nan 0.000 0.541 198 V N -1.826 118.146 119.914 0.098 0.000 3.234 198 V HA 0.589 4.699 4.120 -0.016 0.000 0.317 198 V C 1.428 177.553 176.094 0.050 0.000 1.081 198 V CA 0.210 62.554 62.300 0.074 0.000 1.037 198 V CB 1.273 33.145 31.823 0.082 0.000 1.148 198 V HN 0.119 nan 8.190 nan 0.000 0.453 199 S N -0.147 115.562 115.700 0.014 0.000 2.489 199 S HA 0.176 4.636 4.470 -0.016 0.000 0.228 199 S C 0.765 175.372 174.600 0.011 0.000 0.995 199 S CA 0.422 58.626 58.200 0.005 0.000 0.934 199 S CB -0.737 62.452 63.200 -0.017 0.000 0.771 199 S HN 1.836 nan 8.310 nan 0.000 0.522 200 S N -1.246 114.468 115.700 0.023 0.000 2.636 200 S HA 0.383 4.844 4.470 -0.016 0.000 0.266 200 S C -0.038 174.611 174.600 0.081 0.000 1.147 200 S CA -0.863 57.362 58.200 0.041 0.000 0.815 200 S CB 0.803 64.015 63.200 0.019 0.000 1.119 200 S HN -0.090 nan 8.310 nan 0.000 0.470 201 Q N 1.020 120.879 119.800 0.098 0.000 2.046 201 Q HA -0.090 4.240 4.340 -0.016 0.000 0.200 201 Q C 1.880 177.930 176.000 0.085 0.000 0.975 201 Q CA 2.152 58.041 55.803 0.144 0.000 0.836 201 Q CB -0.569 28.245 28.738 0.127 0.000 0.896 201 Q HN 0.927 nan 8.270 nan 0.000 0.428 202 E N -0.092 120.144 120.200 0.060 0.000 2.051 202 E HA -0.154 4.187 4.350 -0.016 0.000 0.192 202 E C 1.741 178.336 176.600 -0.008 0.000 0.991 202 E CA 1.581 58.008 56.400 0.045 0.000 0.799 202 E CB 0.177 29.923 29.700 0.077 0.000 0.748 202 E HN 0.234 nan 8.360 nan 0.000 0.449 203 T N 0.524 115.060 114.554 -0.030 0.000 2.746 203 T HA -0.156 4.184 4.350 -0.016 0.000 0.267 203 T C 1.807 176.505 174.700 -0.004 0.000 1.039 203 T CA 1.269 63.319 62.100 -0.084 0.000 1.142 203 T CB -0.334 68.426 68.868 -0.181 0.000 0.866 203 T HN 0.365 nan 8.240 nan 0.000 0.444 204 A N 1.305 124.123 122.820 -0.004 0.000 1.908 204 A HA 0.043 4.353 4.320 -0.016 0.000 0.218 204 A C 2.598 180.086 177.584 -0.160 0.000 1.181 204 A CA 2.014 54.007 52.037 -0.072 0.000 0.627 204 A CB -1.360 17.573 19.000 -0.112 0.000 0.818 204 A HN 0.522 nan 8.150 nan 0.000 0.445 205 G N -0.072 108.644 108.800 -0.141 0.000 2.404 205 G HA2 -0.158 3.792 3.960 -0.016 0.000 0.215 205 G HA3 -0.158 3.792 3.960 -0.016 0.000 0.215 205 G C 1.543 176.344 174.900 -0.165 0.000 1.174 205 G CA 1.079 46.085 45.100 -0.157 0.000 0.780 205 G HN 0.476 nan 8.290 nan 0.000 0.537 206 I N 1.313 121.776 120.570 -0.178 0.000 2.127 206 I HA -0.117 4.043 4.170 -0.016 0.000 0.241 206 I C 3.117 179.181 176.117 -0.089 0.000 1.075 206 I CA 1.163 62.327 61.300 -0.226 0.000 1.334 206 I CB -0.603 37.286 38.000 -0.184 0.000 1.040 206 I HN 0.249 nan 8.210 nan 0.000 0.405 207 G N 0.456 109.288 108.800 0.053 0.000 2.446 207 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.217 207 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.217 207 G C 1.865 176.717 174.900 -0.078 0.000 1.168 207 G CA 0.889 45.956 45.100 -0.055 0.000 0.771 207 G HN 0.504 nan 8.290 nan 0.000 0.551 208 A N 1.236 124.007 122.820 -0.081 0.000 1.902 208 A HA -0.049 4.261 4.320 -0.016 0.000 0.217 208 A C 2.761 180.305 177.584 -0.067 0.000 1.181 208 A CA 2.681 54.668 52.037 -0.085 0.000 0.623 208 A CB -0.791 18.115 19.000 -0.156 0.000 0.818 208 A HN 0.800 nan 8.150 nan 0.000 0.443 209 S N 0.102 115.740 115.700 -0.102 0.000 2.383 209 S HA 0.054 4.514 4.470 -0.016 0.000 0.227 209 S C 2.066 176.603 174.600 -0.105 0.000 1.026 209 S CA 1.324 59.445 58.200 -0.132 0.000 0.981 209 S CB -0.611 62.525 63.200 -0.107 0.000 0.818 209 S HN 0.893 nan 8.310 nan 0.000 0.472 210 A N 1.462 124.256 122.820 -0.044 0.000 1.930 210 A HA -0.073 4.237 4.320 -0.016 0.000 0.217 210 A C 2.104 179.603 177.584 -0.141 0.000 1.175 210 A CA 1.771 53.722 52.037 -0.144 0.000 0.627 210 A CB -1.294 17.663 19.000 -0.071 0.000 0.815 210 A HN 0.762 nan 8.150 nan 0.000 0.443 211 H N -0.106 118.882 119.070 -0.136 0.000 2.389 211 H HA 0.083 4.627 4.556 -0.021 0.000 0.299 211 H C 1.525 176.846 175.328 -0.013 0.000 1.081 211 H CA 1.538 57.549 56.048 -0.062 0.000 1.345 211 H CB -0.281 29.434 29.762 -0.079 0.000 1.393 211 H HN 0.354 nan 8.280 nan 0.000 0.520 212 L N -0.252 120.923 121.223 -0.079 0.000 2.549 212 L HA -0.083 4.247 4.340 -0.016 0.000 0.229 212 L C 2.028 178.878 176.870 -0.034 0.000 1.158 212 L CA 0.151 54.961 54.840 -0.050 0.000 0.842 212 L CB -0.063 42.004 42.059 0.013 0.000 0.952 212 L HN 0.221 nan 8.230 nan 0.000 0.452 213 V N 0.201 119.991 119.914 -0.207 0.000 2.515 213 V HA -0.239 3.871 4.120 -0.016 0.000 0.250 213 V C 1.582 177.411 176.094 -0.442 0.000 1.058 213 V CA 2.107 64.102 62.300 -0.508 0.000 1.064 213 V CB -0.490 30.953 31.823 -0.634 0.000 0.675 213 V HN 0.609 nan 8.190 nan 0.000 0.461 214 N N -2.063 116.395 118.700 -0.403 0.000 2.463 214 N HA 0.231 4.961 4.740 -0.016 0.000 0.183 214 N C 0.057 175.055 175.510 -0.854 0.000 1.064 214 N CA 0.174 52.877 53.050 -0.579 0.000 0.879 214 N CB 0.369 38.543 38.487 -0.522 0.000 1.148 214 N HN 0.373 nan 8.380 nan 0.000 0.451 215 F N -0.165 119.515 119.950 -0.450 0.000 2.679 215 F HA 0.487 5.000 4.527 -0.022 0.000 0.341 215 F C 0.995 176.636 175.800 -0.265 0.000 1.095 215 F CA -0.942 56.827 58.000 -0.384 0.000 1.004 215 F CB 1.680 40.400 39.000 -0.466 0.000 1.388 215 F HN -0.386 nan 8.300 nan 0.000 0.505 216 K N -0.182 120.275 120.400 0.096 0.000 2.380 216 K HA 0.247 4.557 4.320 -0.016 0.000 0.198 216 K C 0.389 177.154 176.600 0.273 0.000 1.070 216 K CA -0.024 56.378 56.287 0.192 0.000 1.040 216 K CB 1.006 33.651 32.500 0.241 0.000 0.903 216 K HN 0.689 nan 8.250 nan 0.000 0.549 217 G N 0.916 109.803 108.800 0.145 0.000 2.320 217 G HA2 0.318 4.268 3.960 -0.016 0.000 0.300 217 G HA3 0.318 4.268 3.960 -0.016 0.000 0.300 217 G C -0.798 173.553 174.900 -0.916 0.000 1.126 217 G CA 0.089 44.876 45.100 -0.522 0.000 0.896 217 G HN -0.063 nan 8.290 nan 0.000 0.436 218 T N 0.564 114.540 114.554 -0.964 0.000 2.889 218 T HA 0.367 4.707 4.350 -0.016 0.000 0.315 218 T C -0.841 173.750 174.700 -0.182 0.000 1.291 218 T CA -0.647 61.111 62.100 -0.570 0.000 1.028 218 T CB 1.855 70.590 68.868 -0.223 0.000 1.235 218 T HN 0.260 nan 8.240 nan 0.000 0.491 219 D N 1.971 122.416 120.400 0.075 0.000 2.402 219 D HA 0.218 4.848 4.640 -0.016 0.000 0.216 219 D C -0.155 176.225 176.300 0.132 0.000 1.128 219 D CA 0.170 54.294 54.000 0.206 0.000 0.833 219 D CB 0.758 41.769 40.800 0.351 0.000 0.971 219 D HN 0.451 nan 8.370 nan 0.000 0.503 220 T N 0.998 115.527 114.554 -0.041 0.000 3.053 220 T HA 0.135 4.475 4.350 -0.016 0.000 0.363 220 T C 1.801 176.388 174.700 -0.187 0.000 1.239 220 T CA -0.419 61.520 62.100 -0.269 0.000 1.071 220 T CB 1.478 70.020 68.868 -0.544 0.000 1.089 220 T HN -0.070 nan 8.240 nan 0.000 0.527 221 V N 0.949 120.823 119.914 -0.066 0.000 2.867 221 V HA -0.067 4.043 4.120 -0.016 0.000 0.260 221 V C 2.562 178.614 176.094 -0.071 0.000 1.099 221 V CA 1.612 63.886 62.300 -0.043 0.000 1.122 221 V CB -1.275 30.558 31.823 0.016 0.000 0.708 221 V HN 0.754 nan 8.190 nan 0.000 0.490 222 A N 1.498 124.249 122.820 -0.114 0.000 1.978 222 A HA -0.020 4.290 4.320 -0.016 0.000 0.220 222 A C 2.363 179.881 177.584 -0.110 0.000 1.170 222 A CA 1.986 53.966 52.037 -0.096 0.000 0.636 222 A CB -1.370 17.546 19.000 -0.140 0.000 0.810 222 A HN 0.720 nan 8.150 nan 0.000 0.448 223 G N -0.059 108.646 108.800 -0.158 0.000 2.408 223 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.217 223 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.217 223 G C 1.482 176.290 174.900 -0.154 0.000 1.150 223 G CA 1.057 46.064 45.100 -0.155 0.000 0.776 223 G HN 0.512 nan 8.290 nan 0.000 0.542 224 I N 1.273 121.768 120.570 -0.125 0.000 2.252 224 I HA -0.100 4.060 4.170 -0.016 0.000 0.245 224 I C 3.255 179.318 176.117 -0.091 0.000 1.102 224 I CA 0.879 62.108 61.300 -0.119 0.000 1.385 224 I CB -0.202 37.758 38.000 -0.067 0.000 1.064 224 I HN 0.220 nan 8.210 nan 0.000 0.414 225 A N 0.940 123.729 122.820 -0.053 0.000 1.902 225 A HA -0.196 4.114 4.320 -0.016 0.000 0.217 225 A C 2.387 179.972 177.584 0.001 0.000 1.181 225 A CA 1.426 53.447 52.037 -0.027 0.000 0.623 225 A CB -0.835 18.160 19.000 -0.008 0.000 0.818 225 A HN 0.462 nan 8.150 nan 0.000 0.443 226 L N -0.477 120.768 121.223 0.036 0.000 2.017 226 L HA -0.160 4.170 4.340 -0.016 0.000 0.208 226 L C 2.385 179.380 176.870 0.208 0.000 1.073 226 L CA 1.608 56.565 54.840 0.196 0.000 0.745 226 L CB -0.256 41.860 42.059 0.094 0.000 0.894 226 L HN 0.433 nan 8.230 nan 0.000 0.432 227 I N -0.042 120.515 120.570 -0.022 0.000 2.163 227 I HA -0.351 3.809 4.170 -0.016 0.000 0.243 227 I C 2.499 178.621 176.117 0.007 0.000 1.085 227 I CA 1.624 62.833 61.300 -0.152 0.000 1.347 227 I CB -0.274 37.342 38.000 -0.640 0.000 1.044 227 I HN 0.258 nan 8.210 nan 0.000 0.408 228 K N 0.400 120.780 120.400 -0.035 0.000 2.148 228 K HA -0.194 4.116 4.320 -0.016 0.000 0.204 228 K C 2.155 178.731 176.600 -0.040 0.000 1.050 228 K CA 1.030 57.308 56.287 -0.016 0.000 0.942 228 K CB -0.073 32.408 32.500 -0.032 0.000 0.724 228 K HN 0.228 nan 8.250 nan 0.000 0.446 229 K N 0.038 120.377 120.400 -0.102 0.000 2.076 229 K HA -0.095 4.216 4.320 -0.016 0.000 0.204 229 K C 1.205 177.544 176.600 -0.434 0.000 1.051 229 K CA 1.220 57.316 56.287 -0.319 0.000 0.949 229 K CB 0.144 32.337 32.500 -0.511 0.000 0.726 229 K HN 0.094 nan 8.250 nan 0.000 0.443 230 Y N -1.811 118.504 120.300 0.025 0.000 2.458 230 Y HA 0.117 4.656 4.550 -0.018 0.000 0.254 230 Y C 0.830 176.559 175.900 -0.285 0.000 1.120 230 Y CA 0.104 58.142 58.100 -0.103 0.000 1.282 230 Y CB 0.532 38.966 38.460 -0.044 0.000 1.109 230 Y HN 0.065 nan 8.280 nan 0.000 0.526 231 Y N -1.101 119.311 120.300 0.187 0.000 2.784 231 Y HA 0.496 5.029 4.550 -0.029 0.000 0.267 231 Y C 1.298 177.291 175.900 0.155 0.000 1.117 231 Y CA 0.089 58.322 58.100 0.221 0.000 1.231 231 Y CB 0.447 39.124 38.460 0.363 0.000 1.441 231 Y HN -0.139 nan 8.280 nan 0.000 0.469 232 G N 0.835 109.791 108.800 0.259 0.000 2.777 232 G HA2 0.114 4.065 3.960 -0.016 0.000 0.686 232 G HA3 0.114 4.065 3.960 -0.016 0.000 0.686 232 G C -0.621 174.397 174.900 0.196 0.000 1.177 232 G CA -0.095 45.098 45.100 0.156 0.000 0.775 232 G HN 0.335 nan 8.290 nan 0.000 0.613 233 T N 0.401 115.033 114.554 0.130 0.000 2.923 233 T HA 0.639 4.979 4.350 -0.016 0.000 0.311 233 T C 0.918 175.669 174.700 0.084 0.000 1.183 233 T CA -0.288 61.894 62.100 0.137 0.000 1.020 233 T CB 1.458 70.420 68.868 0.157 0.000 1.165 233 T HN 0.611 nan 8.240 nan 0.000 0.482 234 K N 1.240 121.685 120.400 0.075 0.000 2.379 234 K HA 0.121 4.431 4.320 -0.016 0.000 0.194 234 K C 0.119 176.748 176.600 0.048 0.000 1.031 234 K CA -0.184 56.133 56.287 0.051 0.000 1.037 234 K CB 0.180 32.705 32.500 0.043 0.000 0.824 234 K HN 0.523 nan 8.250 nan 0.000 0.516 235 D N 2.130 122.566 120.400 0.059 0.000 2.450 235 D HA -0.032 4.599 4.640 -0.016 0.000 0.247 235 D C -1.241 175.090 176.300 0.052 0.000 1.162 235 D CA -1.633 52.400 54.000 0.055 0.000 0.879 235 D CB 1.147 41.989 40.800 0.070 0.000 1.163 235 D HN -0.034 nan 8.370 nan 0.000 0.472 236 P HA -0.104 nan 4.420 nan 0.000 0.219 236 P C 0.481 177.812 177.300 0.052 0.000 1.150 236 P CA 0.477 63.602 63.100 0.042 0.000 0.814 236 P CB 0.467 32.188 31.700 0.035 0.000 0.787 237 V N 2.245 122.199 119.914 0.067 0.000 2.383 237 V HA 0.228 4.338 4.120 -0.016 0.000 0.261 237 V C -1.713 174.449 176.094 0.112 0.000 0.987 237 V CA -2.010 60.345 62.300 0.092 0.000 0.853 237 V CB 1.324 33.210 31.823 0.105 0.000 1.095 237 V HN -0.095 nan 8.190 nan 0.000 0.461 238 P HA 0.067 nan 4.420 nan 0.000 0.218 238 P C 0.692 178.050 177.300 0.097 0.000 1.149 238 P CA 1.197 64.349 63.100 0.086 0.000 0.817 238 P CB 0.401 32.124 31.700 0.039 0.000 0.785 239 G N -0.905 107.954 108.800 0.099 0.000 2.701 239 G HA2 0.549 4.499 3.960 -0.016 0.000 0.300 239 G HA3 0.549 4.499 3.960 -0.016 0.000 0.300 239 G C -1.804 173.198 174.900 0.170 0.000 1.410 239 G CA -0.546 44.614 45.100 0.101 0.000 1.014 239 G HN 0.197 nan 8.290 nan 0.000 0.509 240 Y N 0.062 120.404 120.300 0.071 0.000 2.634 240 Y HA 0.876 5.412 4.550 -0.024 0.000 0.340 240 Y C -0.287 175.703 175.900 0.151 0.000 1.058 240 Y CA -1.240 56.918 58.100 0.098 0.000 1.081 240 Y CB 2.141 40.670 38.460 0.115 0.000 1.295 240 Y HN 0.784 nan 8.280 nan 0.000 0.487 241 S N 0.542 116.152 115.700 -0.150 0.000 2.615 241 S HA 0.780 5.241 4.470 -0.016 0.000 0.269 241 S C -1.753 172.892 174.600 0.074 0.000 1.161 241 S CA -0.133 57.989 58.200 -0.129 0.000 0.817 241 S CB 1.157 64.368 63.200 0.019 0.000 1.131 241 S HN 1.574 nan 8.310 nan 0.000 0.467 242 V N 0.034 119.950 119.914 0.003 0.000 3.040 242 V HA 0.825 4.936 4.120 -0.016 0.000 0.312 242 V C -2.934 173.068 176.094 -0.154 0.000 1.115 242 V CA -2.454 59.833 62.300 -0.022 0.000 0.998 242 V CB 0.591 32.412 31.823 -0.003 0.000 1.042 242 V HN 0.726 nan 8.190 nan 0.000 0.433 243 P HA 0.540 nan 4.420 nan 0.000 0.266 243 P C -0.563 176.467 177.300 -0.450 0.000 1.195 243 P CA 0.518 63.289 63.100 -0.548 0.000 0.768 243 P CB 0.654 31.615 31.700 -1.232 0.000 0.838 244 A N 1.754 124.348 122.820 -0.376 0.000 2.566 244 A HA 0.706 5.016 4.320 -0.016 0.000 0.297 244 A C -0.931 176.536 177.584 -0.196 0.000 1.059 244 A CA -0.475 51.401 52.037 -0.268 0.000 0.691 244 A CB 1.323 20.183 19.000 -0.233 0.000 1.282 244 A HN 0.532 nan 8.150 nan 0.000 0.401 245 A N 1.005 123.736 122.820 -0.149 0.000 2.271 245 A HA 0.779 5.089 4.320 -0.016 0.000 0.288 245 A C 0.134 177.631 177.584 -0.144 0.000 1.094 245 A CA 0.160 52.151 52.037 -0.077 0.000 0.828 245 A CB 0.346 19.343 19.000 -0.004 0.000 1.091 245 A HN 1.099 nan 8.150 nan 0.000 0.493 246 E N -0.616 119.518 120.200 -0.109 0.000 2.393 246 E HA 0.421 4.761 4.350 -0.016 0.000 0.265 246 E C -0.220 176.281 176.600 -0.164 0.000 0.941 246 E CA -0.850 55.438 56.400 -0.187 0.000 0.801 246 E CB 0.433 30.071 29.700 -0.104 0.000 1.313 246 E HN 0.608 nan 8.360 nan 0.000 0.435 247 H N 0.347 119.398 119.070 -0.031 0.000 2.422 247 H HA -0.144 4.403 4.556 -0.016 0.000 0.298 247 H C 2.205 177.542 175.328 0.015 0.000 1.098 247 H CA 2.195 58.227 56.048 -0.028 0.000 1.315 247 H CB -0.037 29.688 29.762 -0.062 0.000 1.382 247 H HN 0.663 nan 8.280 nan 0.000 0.523 248 S N 0.645 116.417 115.700 0.120 0.000 2.368 248 S HA -0.158 4.303 4.470 -0.016 0.000 0.225 248 S C 2.338 177.020 174.600 0.137 0.000 1.030 248 S CA 1.836 60.099 58.200 0.105 0.000 0.999 248 S CB -0.799 62.441 63.200 0.067 0.000 0.844 248 S HN 0.586 nan 8.310 nan 0.000 0.459 249 T N -0.510 114.130 114.554 0.144 0.000 3.035 249 T HA 0.178 4.518 4.350 -0.016 0.000 0.268 249 T C 1.684 176.602 174.700 0.365 0.000 1.109 249 T CA 0.562 62.804 62.100 0.237 0.000 1.119 249 T CB -0.356 68.641 68.868 0.215 0.000 0.900 249 T HN 0.322 nan 8.240 nan 0.000 0.503 250 I N 2.691 123.415 120.570 0.257 0.000 2.512 250 I HA 0.012 4.173 4.170 -0.016 0.000 0.247 250 I C 2.982 179.283 176.117 0.308 0.000 1.094 250 I CA 1.670 63.118 61.300 0.246 0.000 1.427 250 I CB -1.627 36.475 38.000 0.169 0.000 1.149 250 I HN 0.463 nan 8.210 nan 0.000 0.438 251 T N 0.066 114.757 114.554 0.228 0.000 2.881 251 T HA -0.042 4.298 4.350 -0.016 0.000 0.270 251 T C 1.980 176.841 174.700 0.268 0.000 1.068 251 T CA 1.059 63.309 62.100 0.251 0.000 1.131 251 T CB -0.506 68.454 68.868 0.153 0.000 0.871 251 T HN 0.234 nan 8.240 nan 0.000 0.479 252 A N 0.658 123.624 122.820 0.243 0.000 2.024 252 A HA -0.014 4.296 4.320 -0.016 0.000 0.220 252 A C 1.874 179.515 177.584 0.095 0.000 1.164 252 A CA 1.153 53.265 52.037 0.125 0.000 0.643 252 A CB -1.257 17.769 19.000 0.044 0.000 0.806 252 A HN 0.761 nan 8.150 nan 0.000 0.451 253 W N -0.742 120.594 121.300 0.061 0.000 2.800 253 W HA 0.371 5.020 4.660 -0.018 0.000 0.249 253 W C 1.280 177.874 176.519 0.124 0.000 1.294 253 W CA 1.185 58.563 57.345 0.055 0.000 1.402 253 W CB -0.408 29.084 29.460 0.054 0.000 1.126 253 W HN 0.667 nan 8.180 nan 0.000 0.652 254 G N 0.232 109.221 108.800 0.314 0.000 2.788 254 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.686 254 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.686 254 G C 0.456 175.430 174.900 0.123 0.000 1.147 254 G CA -0.215 45.012 45.100 0.212 0.000 0.755 254 G HN 0.111 nan 8.290 nan 0.000 0.634 255 K N -0.029 120.333 120.400 -0.063 0.000 2.113 255 K HA -0.147 4.163 4.320 -0.016 0.000 0.208 255 K C 1.557 177.880 176.600 -0.461 0.000 1.047 255 K CA 2.011 58.001 56.287 -0.494 0.000 0.928 255 K CB -0.078 32.002 32.500 -0.701 0.000 0.716 255 K HN 0.520 nan 8.250 nan 0.000 0.446 256 D N -0.334 119.834 120.400 -0.388 0.000 2.363 256 D HA -0.081 4.549 4.640 -0.016 0.000 0.220 256 D C 0.464 176.412 176.300 -0.588 0.000 0.994 256 D CA 0.782 54.485 54.000 -0.495 0.000 0.890 256 D CB 0.137 40.606 40.800 -0.552 0.000 0.906 256 D HN 0.380 nan 8.370 nan 0.000 0.530 257 H N -0.142 118.889 119.070 -0.064 0.000 2.475 257 H HA 0.128 4.674 4.556 -0.017 0.000 0.276 257 H C 1.388 176.633 175.328 -0.139 0.000 1.126 257 H CA -0.146 55.882 56.048 -0.034 0.000 1.023 257 H CB 0.513 30.353 29.762 0.131 0.000 1.669 257 H HN 0.290 nan 8.280 nan 0.000 0.573 258 E N 1.936 122.036 120.200 -0.166 0.000 2.085 258 E HA -0.192 4.148 4.350 -0.016 0.000 0.194 258 E C 2.100 178.236 176.600 -0.772 0.000 0.994 258 E CA 1.108 57.264 56.400 -0.406 0.000 0.801 258 E CB 0.316 29.792 29.700 -0.372 0.000 0.743 258 E HN 0.280 nan 8.360 nan 0.000 0.453 259 K N 0.294 120.349 120.400 -0.574 0.000 2.063 259 K HA -0.205 4.105 4.320 -0.016 0.000 0.208 259 K C 1.641 178.025 176.600 -0.360 0.000 1.048 259 K CA 1.961 57.950 56.287 -0.497 0.000 0.928 259 K CB -0.033 32.307 32.500 -0.267 0.000 0.713 259 K HN 0.145 nan 8.250 nan 0.000 0.442 260 D N 0.354 120.585 120.400 -0.282 0.000 2.144 260 D HA -0.151 4.479 4.640 -0.016 0.000 0.199 260 D C 1.799 177.612 176.300 -0.812 0.000 0.984 260 D CA 1.307 55.117 54.000 -0.316 0.000 0.834 260 D CB -0.171 40.582 40.800 -0.078 0.000 0.955 260 D HN 0.395 nan 8.370 nan 0.000 0.465 261 A N 0.935 123.099 122.820 -1.095 0.000 1.877 261 A HA -0.165 4.146 4.320 -0.016 0.000 0.216 261 A C 2.022 179.353 177.584 -0.422 0.000 1.186 261 A CA 0.905 52.057 52.037 -1.476 0.000 0.620 261 A CB -0.818 17.545 19.000 -1.062 0.000 0.822 261 A HN 0.054 nan 8.150 nan 0.000 0.443 262 F N 0.115 119.808 119.950 -0.429 0.000 2.069 262 F HA -0.164 4.354 4.527 -0.015 0.000 0.298 262 F C 2.393 178.134 175.800 -0.099 0.000 1.113 262 F CA 1.319 59.167 58.000 -0.253 0.000 1.214 262 F CB -1.246 37.354 39.000 -0.667 0.000 0.978 262 F HN 0.510 nan 8.300 nan 0.000 0.474 263 E N -0.864 119.363 120.200 0.046 0.000 2.058 263 E HA -0.279 4.062 4.350 -0.016 0.000 0.194 263 E C 2.437 179.072 176.600 0.058 0.000 0.997 263 E CA 1.473 57.903 56.400 0.050 0.000 0.801 263 E CB -0.457 29.248 29.700 0.008 0.000 0.746 263 E HN 0.469 nan 8.360 nan 0.000 0.450 264 H N 0.549 119.559 119.070 -0.100 0.000 2.353 264 H HA -0.110 4.436 4.556 -0.017 0.000 0.300 264 H C 2.174 177.540 175.328 0.065 0.000 1.090 264 H CA 1.853 57.894 56.048 -0.012 0.000 1.327 264 H CB -0.045 29.707 29.762 -0.016 0.000 1.383 264 H HN 0.269 nan 8.280 nan 0.000 0.508 265 I N 1.021 121.682 120.570 0.153 0.000 2.202 265 I HA -0.233 3.927 4.170 -0.016 0.000 0.242 265 I C 2.861 179.096 176.117 0.197 0.000 1.091 265 I CA 1.276 62.707 61.300 0.219 0.000 1.368 265 I CB -0.276 37.892 38.000 0.281 0.000 1.058 265 I HN 0.166 nan 8.210 nan 0.000 0.410 266 V N -2.359 117.653 119.914 0.164 0.000 2.626 266 V HA -0.176 3.934 4.120 -0.016 0.000 0.252 266 V C 2.194 178.318 176.094 0.049 0.000 1.067 266 V CA 2.078 64.454 62.300 0.126 0.000 1.081 266 V CB -1.379 30.527 31.823 0.139 0.000 0.686 266 V HN 0.346 nan 8.190 nan 0.000 0.468 267 T N -0.307 114.240 114.554 -0.011 0.000 2.857 267 T HA -0.091 4.250 4.350 -0.016 0.000 0.266 267 T C 2.013 176.618 174.700 -0.160 0.000 1.048 267 T CA 1.507 63.564 62.100 -0.072 0.000 1.139 267 T CB -0.261 68.561 68.868 -0.077 0.000 0.874 267 T HN 0.462 nan 8.240 nan 0.000 0.455 268 Q N 0.139 119.772 119.800 -0.279 0.000 2.167 268 Q HA 0.054 4.384 4.340 -0.016 0.000 0.202 268 Q C 0.194 175.810 176.000 -0.641 0.000 0.970 268 Q CA 0.994 56.488 55.803 -0.515 0.000 0.855 268 Q CB -0.118 28.199 28.738 -0.702 0.000 0.911 268 Q HN 0.540 nan 8.270 nan 0.000 0.438 269 F N 0.383 120.302 119.950 -0.051 0.000 2.532 269 F HA 0.178 4.696 4.527 -0.016 0.000 0.313 269 F C 1.173 176.948 175.800 -0.041 0.000 1.301 269 F CA -0.409 57.570 58.000 -0.036 0.000 1.154 269 F CB 0.388 39.370 39.000 -0.029 0.000 1.335 269 F HN -0.092 nan 8.300 nan 0.000 0.542 270 S N -2.081 113.643 115.700 0.041 0.000 2.496 270 S HA -0.036 4.424 4.470 -0.016 0.000 0.224 270 S C 1.358 175.970 174.600 0.020 0.000 0.996 270 S CA 0.677 58.888 58.200 0.018 0.000 0.927 270 S CB -0.051 63.139 63.200 -0.016 0.000 0.774 270 S HN 0.225 nan 8.310 nan 0.000 0.524 271 S N 0.887 116.608 115.700 0.035 0.000 2.578 271 S HA 0.446 4.906 4.470 -0.016 0.000 0.231 271 S C 0.153 174.775 174.600 0.037 0.000 0.994 271 S CA -0.106 58.110 58.200 0.026 0.000 0.956 271 S CB 0.691 63.901 63.200 0.017 0.000 0.870 271 S HN 0.622 nan 8.310 nan 0.000 0.494 272 V N -1.747 118.205 119.914 0.063 0.000 3.102 272 V HA 0.717 4.827 4.120 -0.016 0.000 0.312 272 V C -3.415 172.690 176.094 0.018 0.000 1.135 272 V CA -3.199 59.131 62.300 0.050 0.000 1.022 272 V CB 1.343 33.223 31.823 0.095 0.000 1.056 272 V HN -0.229 nan 8.190 nan 0.000 0.436 273 P HA 0.376 nan 4.420 nan 0.000 0.271 273 P C -0.992 176.255 177.300 -0.090 0.000 1.218 273 P CA 0.069 63.133 63.100 -0.059 0.000 0.780 273 P CB 1.109 32.771 31.700 -0.062 0.000 0.901 274 V N 2.478 122.317 119.914 -0.126 0.000 2.623 274 V HA 0.454 4.564 4.120 -0.016 0.000 0.304 274 V C -0.726 175.240 176.094 -0.212 0.000 1.054 274 V CA -0.472 61.720 62.300 -0.181 0.000 0.882 274 V CB 1.918 33.676 31.823 -0.108 0.000 1.002 274 V HN 0.518 nan 8.190 nan 0.000 0.424 275 S N 5.435 121.001 115.700 -0.224 0.000 2.480 275 S HA 0.746 5.206 4.470 -0.016 0.000 0.286 275 S C -0.860 173.609 174.600 -0.219 0.000 1.180 275 S CA -0.419 57.646 58.200 -0.225 0.000 1.075 275 S CB 1.183 64.263 63.200 -0.199 0.000 0.996 275 S HN 0.831 nan 8.310 nan 0.000 0.487 276 V N 6.024 125.795 119.914 -0.238 0.000 2.380 276 V HA 0.349 4.459 4.120 -0.016 0.000 0.286 276 V C 0.156 176.146 176.094 -0.172 0.000 1.015 276 V CA -0.920 61.268 62.300 -0.187 0.000 0.834 276 V CB 1.403 33.128 31.823 -0.164 0.000 1.009 276 V HN 0.773 nan 8.190 nan 0.000 0.428 277 V N 5.241 125.054 119.914 -0.169 0.000 2.509 277 V HA 0.093 4.204 4.120 -0.016 0.000 0.297 277 V C 1.095 177.170 176.094 -0.031 0.000 1.014 277 V CA 1.157 63.353 62.300 -0.174 0.000 1.127 277 V CB 1.493 33.086 31.823 -0.383 0.000 0.925 277 V HN 1.007 nan 8.190 nan 0.000 0.480 278 S N 3.986 119.711 115.700 0.042 0.000 2.663 278 S HA 0.160 4.620 4.470 -0.016 0.000 0.243 278 S C 0.681 175.377 174.600 0.161 0.000 1.009 278 S CA 0.115 58.451 58.200 0.227 0.000 0.988 278 S CB -0.020 63.365 63.200 0.308 0.000 0.896 278 S HN 1.012 nan 8.310 nan 0.000 0.502 279 D N 0.409 120.857 120.400 0.080 0.000 2.402 279 D HA 0.183 4.813 4.640 -0.016 0.000 0.216 279 D C 0.928 177.221 176.300 -0.011 0.000 1.128 279 D CA -0.018 53.994 54.000 0.020 0.000 0.833 279 D CB -0.148 40.650 40.800 -0.003 0.000 0.971 279 D HN 0.021 nan 8.370 nan 0.000 0.503 280 S N -0.057 115.613 115.700 -0.050 0.000 2.380 280 S HA -0.185 4.275 4.470 -0.016 0.000 0.229 280 S C 0.741 174.968 174.600 -0.622 0.000 1.043 280 S CA 1.487 59.464 58.200 -0.372 0.000 1.038 280 S CB -0.225 62.587 63.200 -0.646 0.000 0.872 280 S HN 0.480 nan 8.310 nan 0.000 0.456 281 Y N -0.799 119.512 120.300 0.018 0.000 2.784 281 Y HA 0.421 4.962 4.550 -0.015 0.000 0.267 281 Y C 0.251 176.139 175.900 -0.019 0.000 1.117 281 Y CA -0.589 57.502 58.100 -0.014 0.000 1.231 281 Y CB 0.642 39.081 38.460 -0.036 0.000 1.441 281 Y HN 0.050 nan 8.280 nan 0.000 0.469 282 D N 0.148 120.623 120.400 0.124 0.000 2.318 282 D HA 0.118 4.748 4.640 -0.016 0.000 0.233 282 D C 0.432 176.722 176.300 -0.017 0.000 1.348 282 D CA -0.093 53.937 54.000 0.049 0.000 0.983 282 D CB 1.067 41.921 40.800 0.090 0.000 1.416 282 D HN 0.167 nan 8.370 nan 0.000 0.558 283 I N 3.913 124.376 120.570 -0.178 0.000 2.248 283 I HA -0.254 3.906 4.170 -0.016 0.000 0.248 283 I C 1.083 177.083 176.117 -0.196 0.000 1.107 283 I CA 1.823 62.980 61.300 -0.238 0.000 1.373 283 I CB -0.209 37.518 38.000 -0.455 0.000 1.055 283 I HN 0.364 nan 8.210 nan 0.000 0.418 284 Y N 0.441 120.803 120.300 0.103 0.000 2.242 284 Y HA -0.160 4.381 4.550 -0.016 0.000 0.291 284 Y C 2.573 178.536 175.900 0.104 0.000 1.137 284 Y CA 1.520 59.678 58.100 0.098 0.000 1.181 284 Y CB -1.510 36.993 38.460 0.073 0.000 0.989 284 Y HN 0.373 nan 8.280 nan 0.000 0.527 285 N N 0.638 119.453 118.700 0.193 0.000 2.188 285 N HA -0.167 4.563 4.740 -0.016 0.000 0.184 285 N C 1.953 177.531 175.510 0.114 0.000 1.018 285 N CA 1.139 54.268 53.050 0.131 0.000 0.858 285 N CB -0.069 38.468 38.487 0.083 0.000 0.989 285 N HN 0.337 nan 8.380 nan 0.000 0.426 286 A N 0.890 123.783 122.820 0.121 0.000 1.877 286 A HA -0.133 4.177 4.320 -0.016 0.000 0.216 286 A C 2.810 180.544 177.584 0.249 0.000 1.186 286 A CA 1.436 53.558 52.037 0.142 0.000 0.620 286 A CB -1.068 18.085 19.000 0.256 0.000 0.822 286 A HN 0.581 nan 8.150 nan 0.000 0.443 287 C N -1.195 118.308 119.300 0.339 0.000 2.453 287 C HA -0.040 4.411 4.460 -0.016 0.000 0.277 287 C C 2.719 177.924 174.990 0.358 0.000 1.262 287 C CA 1.225 60.504 59.018 0.434 0.000 1.718 287 C CB -1.034 26.899 27.740 0.321 0.000 2.031 287 C HN 0.794 nan 8.230 nan 0.000 0.480 288 E N 0.398 120.750 120.200 0.253 0.000 2.051 288 E HA -0.136 4.204 4.350 -0.016 0.000 0.189 288 E C 2.038 178.722 176.600 0.139 0.000 0.979 288 E CA 0.882 57.393 56.400 0.186 0.000 0.803 288 E CB 0.118 29.909 29.700 0.152 0.000 0.761 288 E HN 0.405 nan 8.360 nan 0.000 0.451 289 K N 0.063 120.533 120.400 0.117 0.000 2.168 289 K HA 0.110 4.420 4.320 -0.016 0.000 0.201 289 K C 2.189 178.823 176.600 0.058 0.000 1.049 289 K CA 0.446 56.775 56.287 0.069 0.000 0.974 289 K CB 0.077 32.600 32.500 0.037 0.000 0.792 289 K HN 0.244 nan 8.250 nan 0.000 0.463 290 I N -1.109 119.482 120.570 0.035 0.000 2.260 290 I HA -0.158 4.002 4.170 -0.016 0.000 0.237 290 I C 2.235 178.401 176.117 0.081 0.000 1.075 290 I CA 1.154 62.426 61.300 -0.046 0.000 1.376 290 I CB -0.374 37.485 38.000 -0.235 0.000 1.107 290 I HN 0.138 nan 8.210 nan 0.000 0.420 291 W N 0.960 122.405 121.300 0.241 0.000 2.379 291 W HA -0.037 4.613 4.660 -0.016 0.000 0.307 291 W C 2.515 179.206 176.519 0.287 0.000 1.200 291 W CA 0.740 58.233 57.345 0.248 0.000 1.297 291 W CB -0.571 29.021 29.460 0.220 0.000 1.140 291 W HN 0.120 nan 8.180 nan 0.000 0.507 292 G N -0.457 108.608 108.800 0.442 0.000 2.650 292 G HA2 -0.046 3.904 3.960 -0.016 0.000 0.214 292 G HA3 -0.046 3.904 3.960 -0.016 0.000 0.214 292 G C 1.042 175.935 174.900 -0.012 0.000 1.136 292 G CA 0.866 46.037 45.100 0.118 0.000 0.789 292 G HN 0.287 nan 8.290 nan 0.000 0.536 293 E N -0.593 119.657 120.200 0.085 0.000 3.635 293 E HA 0.030 4.370 4.350 -0.016 0.000 0.183 293 E C 1.390 178.053 176.600 0.106 0.000 1.263 293 E CA -0.195 56.239 56.400 0.055 0.000 1.427 293 E CB 0.167 29.890 29.700 0.037 0.000 1.724 293 E HN -0.033 nan 8.360 nan 0.000 0.520 294 D N 1.388 121.847 120.400 0.098 0.000 2.116 294 D HA -0.145 4.485 4.640 -0.016 0.000 0.193 294 D C 1.653 178.084 176.300 0.219 0.000 0.998 294 D CA 1.348 55.416 54.000 0.114 0.000 0.836 294 D CB 0.105 40.934 40.800 0.047 0.000 0.951 294 D HN 0.140 nan 8.370 nan 0.000 0.449 295 L N 0.112 121.449 121.223 0.189 0.000 2.769 295 L HA 0.273 4.603 4.340 -0.016 0.000 0.240 295 L C 2.056 179.003 176.870 0.128 0.000 1.163 295 L CA -0.254 54.661 54.840 0.125 0.000 0.962 295 L CB 0.216 42.360 42.059 0.143 0.000 1.258 295 L HN -0.113 nan 8.230 nan 0.000 0.513 296 R N 1.050 121.696 120.500 0.244 0.000 2.117 296 R HA -0.223 4.108 4.340 -0.016 0.000 0.243 296 R C 2.413 178.816 176.300 0.173 0.000 1.143 296 R CA 2.091 58.339 56.100 0.245 0.000 0.968 296 R CB -0.233 30.121 30.300 0.090 0.000 0.863 296 R HN 0.580 nan 8.270 nan 0.000 0.444 297 H N -0.334 118.790 119.070 0.090 0.000 2.489 297 H HA -0.083 4.463 4.556 -0.016 0.000 0.293 297 H C 1.719 177.067 175.328 0.034 0.000 1.066 297 H CA 1.059 57.134 56.048 0.045 0.000 1.305 297 H CB -0.336 29.446 29.762 0.032 0.000 1.386 297 H HN 0.320 nan 8.280 nan 0.000 0.551 298 L N 0.170 121.133 121.223 -0.432 0.000 2.509 298 L HA 0.014 4.344 4.340 -0.016 0.000 0.222 298 L C 1.896 178.693 176.870 -0.122 0.000 1.123 298 L CA -0.075 54.607 54.840 -0.263 0.000 0.856 298 L CB 0.067 41.963 42.059 -0.272 0.000 0.985 298 L HN 0.152 nan 8.230 nan 0.000 0.456 299 I N -0.392 120.133 120.570 -0.075 0.000 2.556 299 I HA -0.077 4.083 4.170 -0.016 0.000 0.251 299 I C 2.562 178.406 176.117 -0.454 0.000 1.105 299 I CA 1.106 62.331 61.300 -0.125 0.000 1.436 299 I CB -0.956 37.068 38.000 0.041 0.000 1.139 299 I HN 0.095 nan 8.210 nan 0.000 0.438 300 V N 0.006 119.650 119.914 -0.450 0.000 3.026 300 V HA -0.097 4.013 4.120 -0.016 0.000 0.265 300 V C 2.136 177.838 176.094 -0.653 0.000 1.121 300 V CA 1.736 63.473 62.300 -0.939 0.000 1.142 300 V CB -1.411 30.267 31.823 -0.242 0.000 0.730 300 V HN 0.484 nan 8.190 nan 0.000 0.503 301 S N -0.782 114.712 115.700 -0.343 0.000 2.548 301 S HA 0.242 4.702 4.470 -0.016 0.000 0.215 301 S C 0.998 175.510 174.600 -0.146 0.000 0.976 301 S CA -0.468 57.627 58.200 -0.175 0.000 0.908 301 S CB -0.261 62.891 63.200 -0.082 0.000 0.781 301 S HN 0.681 nan 8.310 nan 0.000 0.519 302 R N 1.764 122.143 120.500 -0.202 0.000 2.582 302 R HA 0.429 4.760 4.340 -0.016 0.000 0.271 302 R C 0.340 176.645 176.300 0.008 0.000 1.078 302 R CA -0.098 55.955 56.100 -0.079 0.000 1.127 302 R CB 0.609 30.870 30.300 -0.065 0.000 1.038 302 R HN 0.278 nan 8.270 nan 0.000 0.500 303 S N -0.222 115.490 115.700 0.021 0.000 2.617 303 S HA -0.005 4.455 4.470 -0.016 0.000 0.269 303 S C 1.531 176.161 174.600 0.050 0.000 1.292 303 S CA -0.309 57.914 58.200 0.039 0.000 1.010 303 S CB 1.123 64.332 63.200 0.014 0.000 0.944 303 S HN 0.718 nan 8.310 nan 0.000 0.536 304 T N 1.012 115.592 114.554 0.042 0.000 2.929 304 T HA -0.017 4.323 4.350 -0.016 0.000 0.271 304 T C 1.017 175.704 174.700 -0.021 0.000 1.085 304 T CA 1.297 63.404 62.100 0.011 0.000 1.125 304 T CB -0.408 68.460 68.868 -0.000 0.000 0.874 304 T HN 0.651 nan 8.240 nan 0.000 0.494 305 E N 1.614 121.803 120.200 -0.019 0.000 2.371 305 E HA 0.420 4.760 4.350 -0.016 0.000 0.194 305 E C 1.004 177.580 176.600 -0.041 0.000 1.012 305 E CA 0.635 57.011 56.400 -0.039 0.000 0.860 305 E CB 0.160 29.842 29.700 -0.030 0.000 0.811 305 E HN 0.684 nan 8.360 nan 0.000 0.502 306 A N 1.422 124.227 122.820 -0.025 0.000 3.317 306 A HA 0.320 4.630 4.320 -0.016 0.000 0.307 306 A C -2.631 174.933 177.584 -0.033 0.000 1.003 306 A CA -1.252 50.770 52.037 -0.026 0.000 0.882 306 A CB 0.200 19.196 19.000 -0.006 0.000 1.136 306 A HN -0.080 nan 8.150 nan 0.000 0.488 307 P HA 0.335 nan 4.420 nan 0.000 0.276 307 P C -0.331 176.886 177.300 -0.138 0.000 1.252 307 P CA -0.353 62.704 63.100 -0.072 0.000 0.802 307 P CB 1.247 32.888 31.700 -0.098 0.000 1.035 308 L N 1.899 123.002 121.223 -0.201 0.000 2.305 308 L HA 0.390 4.720 4.340 -0.016 0.000 0.281 308 L C -0.432 176.216 176.870 -0.371 0.000 1.085 308 L CA -0.181 54.455 54.840 -0.340 0.000 0.813 308 L CB -0.247 41.502 42.059 -0.516 0.000 1.157 308 L HN 0.187 nan 8.230 nan 0.000 0.436 309 I N 6.853 127.210 120.570 -0.356 0.000 2.371 309 I HA 0.312 4.472 4.170 -0.016 0.000 0.282 309 I C -0.208 175.686 176.117 -0.371 0.000 1.031 309 I CA -0.387 60.722 61.300 -0.317 0.000 1.180 309 I CB 0.915 38.780 38.000 -0.225 0.000 1.336 309 I HN 0.545 nan 8.210 nan 0.000 0.467 310 I N 6.041 126.359 120.570 -0.420 0.000 2.556 310 I HA 0.174 4.335 4.170 -0.016 0.000 0.284 310 I C 0.685 176.660 176.117 -0.237 0.000 1.114 310 I CA 0.063 61.130 61.300 -0.388 0.000 1.418 310 I CB 0.497 38.265 38.000 -0.388 0.000 1.394 310 I HN 0.548 nan 8.210 nan 0.000 0.552 311 R N 8.810 129.203 120.500 -0.178 0.000 2.358 311 R HA 0.409 4.739 4.340 -0.016 0.000 0.309 311 R C -2.626 173.621 176.300 -0.088 0.000 1.026 311 R CA -1.645 54.374 56.100 -0.136 0.000 0.909 311 R CB 1.222 31.431 30.300 -0.153 0.000 1.153 311 R HN 0.300 nan 8.270 nan 0.000 0.515 312 P HA 0.156 nan 4.420 nan 0.000 0.274 312 P C -0.749 176.536 177.300 -0.024 0.000 1.246 312 P CA -0.011 63.060 63.100 -0.048 0.000 0.795 312 P CB 1.137 32.807 31.700 -0.049 0.000 1.006 313 D N -1.438 118.963 120.400 0.002 0.000 2.755 313 D HA 0.121 4.751 4.640 -0.016 0.000 0.293 313 D C -0.795 175.527 176.300 0.036 0.000 1.642 313 D CA -0.060 53.959 54.000 0.033 0.000 0.825 313 D CB 0.089 40.931 40.800 0.069 0.000 1.303 313 D HN 0.372 nan 8.370 nan 0.000 0.434 314 S N -1.706 114.003 115.700 0.015 0.000 2.615 314 S HA 0.809 5.269 4.470 -0.016 0.000 0.269 314 S C 0.373 174.985 174.600 0.020 0.000 1.161 314 S CA -0.296 57.910 58.200 0.010 0.000 0.817 314 S CB 1.492 64.685 63.200 -0.012 0.000 1.131 314 S HN 0.757 nan 8.310 nan 0.000 0.467 315 G N 1.357 110.177 108.800 0.033 0.000 2.728 315 G HA2 -0.101 3.849 3.960 -0.016 0.000 0.294 315 G HA3 -0.101 3.849 3.960 -0.016 0.000 0.294 315 G C -0.604 174.334 174.900 0.063 0.000 1.342 315 G CA -0.358 44.778 45.100 0.059 0.000 0.866 315 G HN 1.214 nan 8.290 nan 0.000 0.534 316 N N 1.418 120.162 118.700 0.074 0.000 2.452 316 N HA 0.272 5.002 4.740 -0.016 0.000 0.266 316 N C -1.549 174.004 175.510 0.071 0.000 1.209 316 N CA -0.572 52.517 53.050 0.065 0.000 0.929 316 N CB 0.449 38.973 38.487 0.063 0.000 1.063 316 N HN 0.272 nan 8.380 nan 0.000 0.472 320 T N 1.372 116.007 114.554 0.136 0.000 2.746 320 T HA -0.052 4.288 4.350 -0.016 0.000 0.267 320 T C 2.158 176.938 174.700 0.133 0.000 1.039 320 T CA 1.388 63.611 62.100 0.206 0.000 1.142 320 T CB -0.123 68.834 68.868 0.147 0.000 0.866 320 T HN -0.035 nan 8.240 nan 0.000 0.444 321 V N 1.559 121.507 119.914 0.057 0.000 2.295 321 V HA -0.115 3.995 4.120 -0.016 0.000 0.246 321 V C 2.499 178.552 176.094 -0.069 0.000 1.049 321 V CA 1.495 63.784 62.300 -0.018 0.000 1.024 321 V CB -0.651 31.164 31.823 -0.013 0.000 0.648 321 V HN 0.441 nan 8.190 nan 0.000 0.447 322 L N -0.314 120.895 121.223 -0.024 0.000 2.083 322 L HA -0.203 4.127 4.340 -0.016 0.000 0.209 322 L C 2.539 179.392 176.870 -0.028 0.000 1.083 322 L CA 1.869 56.685 54.840 -0.041 0.000 0.752 322 L CB -0.572 41.516 42.059 0.048 0.000 0.899 322 L HN 0.310 nan 8.230 nan 0.000 0.433 323 K N -0.050 120.363 120.400 0.023 0.000 2.155 323 K HA -0.100 4.210 4.320 -0.016 0.000 0.203 323 K C 2.006 178.651 176.600 0.076 0.000 1.052 323 K CA 0.774 57.070 56.287 0.015 0.000 0.948 323 K CB 0.176 32.619 32.500 -0.095 0.000 0.728 323 K HN 0.034 nan 8.250 nan 0.000 0.448 324 V N 1.649 121.629 119.914 0.110 0.000 2.358 324 V HA -0.235 3.875 4.120 -0.016 0.000 0.246 324 V C 2.224 178.273 176.094 -0.074 0.000 1.047 324 V CA 1.511 63.860 62.300 0.081 0.000 1.035 324 V CB -0.292 31.545 31.823 0.023 0.000 0.658 324 V HN 0.326 nan 8.190 nan 0.000 0.452 325 L N 0.070 121.126 121.223 -0.278 0.000 2.083 325 L HA -0.200 4.130 4.340 -0.016 0.000 0.209 325 L C 2.411 179.080 176.870 -0.334 0.000 1.083 325 L CA 1.978 56.422 54.840 -0.661 0.000 0.752 325 L CB -0.674 40.540 42.059 -1.409 0.000 0.899 325 L HN 0.418 nan 8.230 nan 0.000 0.433 326 D N 0.586 120.964 120.400 -0.037 0.000 2.097 326 D HA -0.184 4.446 4.640 -0.016 0.000 0.195 326 D C 2.156 178.563 176.300 0.179 0.000 0.989 326 D CA 1.392 55.519 54.000 0.211 0.000 0.827 326 D CB 0.012 40.910 40.800 0.164 0.000 0.966 326 D HN 0.257 nan 8.370 nan 0.000 0.456 327 I N 0.026 120.671 120.570 0.125 0.000 2.179 327 I HA -0.240 3.920 4.170 -0.016 0.000 0.242 327 I C 2.450 178.686 176.117 0.199 0.000 1.088 327 I CA 0.689 62.082 61.300 0.154 0.000 1.357 327 I CB -0.216 37.891 38.000 0.179 0.000 1.051 327 I HN 0.103 nan 8.210 nan 0.000 0.409 328 L N 0.318 121.657 121.223 0.193 0.000 2.083 328 L HA -0.127 4.204 4.340 -0.016 0.000 0.209 328 L C 2.617 179.708 176.870 0.367 0.000 1.083 328 L CA 1.457 56.484 54.840 0.311 0.000 0.752 328 L CB -1.104 41.029 42.059 0.125 0.000 0.899 328 L HN 0.329 nan 8.230 nan 0.000 0.433 329 G N -0.159 108.840 108.800 0.331 0.000 2.471 329 G HA2 -0.198 3.752 3.960 -0.016 0.000 0.219 329 G HA3 -0.198 3.752 3.960 -0.016 0.000 0.219 329 G C 1.686 176.754 174.900 0.281 0.000 1.125 329 G CA 0.342 45.703 45.100 0.433 0.000 0.775 329 G HN 0.323 nan 8.290 nan 0.000 0.548 330 K N -0.321 120.212 120.400 0.220 0.000 2.361 330 K HA 0.123 4.433 4.320 -0.016 0.000 0.196 330 K C 1.942 178.591 176.600 0.082 0.000 1.039 330 K CA 0.352 56.721 56.287 0.137 0.000 1.001 330 K CB 0.213 32.782 32.500 0.114 0.000 0.795 330 K HN -0.001 nan 8.250 nan 0.000 0.495 331 K N -0.332 120.115 120.400 0.078 0.000 2.348 331 K HA 0.186 4.497 4.320 -0.016 0.000 0.194 331 K C -0.026 176.363 176.600 -0.353 0.000 1.052 331 K CA 0.447 56.648 56.287 -0.143 0.000 1.004 331 K CB 0.538 32.912 32.500 -0.211 0.000 0.873 331 K HN -0.055 nan 8.250 nan 0.000 0.523 332 F N 1.700 121.731 119.950 0.134 0.000 2.561 332 F HA 0.345 4.863 4.527 -0.015 0.000 0.321 332 F C -2.060 173.814 175.800 0.123 0.000 1.065 332 F CA -2.674 55.414 58.000 0.147 0.000 0.934 332 F CB 1.362 40.455 39.000 0.155 0.000 1.215 332 F HN -0.196 nan 8.300 nan 0.000 0.471 333 P HA 0.144 nan 4.420 nan 0.000 0.271 333 P C -0.971 176.422 177.300 0.155 0.000 1.220 333 P CA 0.121 63.334 63.100 0.188 0.000 0.768 333 P CB 1.272 33.074 31.700 0.171 0.000 0.848 334 V N 3.874 123.861 119.914 0.122 0.000 2.555 334 V HA 0.465 4.576 4.120 -0.016 0.000 0.302 334 V C 0.900 177.017 176.094 0.039 0.000 1.038 334 V CA -0.302 62.057 62.300 0.099 0.000 0.887 334 V CB 1.875 33.765 31.823 0.111 0.000 0.991 334 V HN 0.766 nan 8.190 nan 0.000 0.434 335 T N 0.655 115.223 114.554 0.024 0.000 2.938 335 T HA 0.698 5.039 4.350 -0.016 0.000 0.285 335 T C -0.655 174.035 174.700 -0.016 0.000 1.028 335 T CA -0.750 61.353 62.100 0.004 0.000 1.005 335 T CB 2.249 71.122 68.868 0.010 0.000 1.157 335 T HN 0.710 nan 8.240 nan 0.000 0.550 336 E N 1.367 121.554 120.200 -0.021 0.000 2.185 336 E HA 0.337 4.677 4.350 -0.016 0.000 0.261 336 E C -0.396 176.204 176.600 0.001 0.000 0.879 336 E CA -0.878 55.503 56.400 -0.031 0.000 0.756 336 E CB 0.942 30.604 29.700 -0.064 0.000 1.152 336 E HN 0.746 nan 8.360 nan 0.000 0.416 337 N N 1.944 120.665 118.700 0.034 0.000 2.294 337 N HA -0.074 4.656 4.740 -0.016 0.000 0.248 337 N C 0.894 176.430 175.510 0.044 0.000 1.300 337 N CA 0.355 53.433 53.050 0.048 0.000 0.925 337 N CB 0.421 38.954 38.487 0.076 0.000 1.188 337 N HN 0.398 nan 8.380 nan 0.000 0.512 338 S N -1.614 114.112 115.700 0.044 0.000 2.440 338 S HA -0.104 4.356 4.470 -0.016 0.000 0.238 338 S C 1.056 175.687 174.600 0.052 0.000 1.010 338 S CA 0.643 58.864 58.200 0.036 0.000 0.972 338 S CB -0.303 62.915 63.200 0.030 0.000 0.774 338 S HN 0.505 nan 8.310 nan 0.000 0.501 339 K N 0.837 121.299 120.400 0.103 0.000 2.404 339 K HA 0.270 4.580 4.320 -0.016 0.000 0.194 339 K C 1.355 178.029 176.600 0.123 0.000 1.023 339 K CA 0.573 56.958 56.287 0.165 0.000 1.094 339 K CB -0.310 32.352 32.500 0.270 0.000 0.841 339 K HN 0.601 nan 8.250 nan 0.000 0.523 340 G N 1.052 109.864 108.800 0.019 0.000 2.132 340 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.234 340 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.234 340 G C -0.423 174.284 174.900 -0.322 0.000 0.989 340 G CA -0.081 44.927 45.100 -0.155 0.000 0.676 340 G HN 0.264 nan 8.290 nan 0.000 0.522 341 Y N 0.589 120.865 120.300 -0.040 0.000 2.387 341 Y HA 0.556 5.097 4.550 -0.015 0.000 0.336 341 Y C 1.070 176.919 175.900 -0.085 0.000 1.067 341 Y CA -0.802 57.265 58.100 -0.055 0.000 1.114 341 Y CB 1.114 39.581 38.460 0.011 0.000 1.208 341 Y HN 0.004 nan 8.280 nan 0.000 0.458 342 K N 2.664 123.016 120.400 -0.079 0.000 2.382 342 K HA 0.332 4.642 4.320 -0.016 0.000 0.275 342 K C -1.291 175.365 176.600 0.092 0.000 1.009 342 K CA -0.335 55.842 56.287 -0.183 0.000 0.970 342 K CB 0.642 32.677 32.500 -0.775 0.000 0.934 342 K HN 0.354 nan 8.250 nan 0.000 0.479 343 L N 4.038 125.328 121.223 0.111 0.000 2.438 343 L HA 0.336 4.666 4.340 -0.016 0.000 0.270 343 L C -0.952 176.005 176.870 0.144 0.000 0.972 343 L CA -0.461 54.476 54.840 0.162 0.000 0.831 343 L CB 1.394 43.502 42.059 0.082 0.000 1.273 343 L HN 0.548 nan 8.230 nan 0.000 0.405 344 L N 5.824 127.137 121.223 0.149 0.000 2.476 344 L HA 0.356 4.687 4.340 -0.016 0.000 0.264 344 L C -1.716 175.076 176.870 -0.131 0.000 1.224 344 L CA -1.598 53.262 54.840 0.032 0.000 0.821 344 L CB 0.193 42.213 42.059 -0.066 0.000 1.101 344 L HN 0.527 nan 8.230 nan 0.000 0.488 345 P HA 0.025 nan 4.420 nan 0.000 0.269 345 P C -2.194 174.753 177.300 -0.589 0.000 1.215 345 P CA -1.263 61.529 63.100 -0.515 0.000 0.780 345 P CB -0.019 31.121 31.700 -0.933 0.000 0.898 346 P HA -0.168 nan 4.420 nan 0.000 0.220 346 P C 0.991 178.151 177.300 -0.233 0.000 1.144 346 P CA 1.721 64.672 63.100 -0.248 0.000 0.800 346 P CB -0.497 31.134 31.700 -0.114 0.000 0.772 347 Y N -1.598 118.641 120.300 -0.102 0.000 2.471 347 Y HA 0.554 5.093 4.550 -0.017 0.000 0.286 347 Y C 0.444 176.207 175.900 -0.229 0.000 1.188 347 Y CA -1.332 56.685 58.100 -0.138 0.000 1.286 347 Y CB -0.736 37.660 38.460 -0.106 0.000 1.072 347 Y HN -0.204 nan 8.280 nan 0.000 0.517 348 L N 1.664 122.690 121.223 -0.328 0.000 2.438 348 L HA 0.669 4.999 4.340 -0.016 0.000 0.270 348 L C -1.255 175.425 176.870 -0.318 0.000 0.972 348 L CA -0.996 53.634 54.840 -0.350 0.000 0.831 348 L CB 1.460 43.199 42.059 -0.534 0.000 1.273 348 L HN 0.025 nan 8.230 nan 0.000 0.405 349 R N 2.888 123.212 120.500 -0.293 0.000 2.869 349 R HA 0.841 5.171 4.340 -0.016 0.000 0.263 349 R C -1.625 174.511 176.300 -0.273 0.000 1.066 349 R CA -0.854 55.096 56.100 -0.249 0.000 0.960 349 R CB 2.258 32.441 30.300 -0.195 0.000 1.221 349 R HN 0.397 nan 8.270 nan 0.000 0.474 350 V N 1.421 121.182 119.914 -0.254 0.000 2.876 350 V HA 0.578 4.688 4.120 -0.016 0.000 0.312 350 V C -0.491 175.439 176.094 -0.274 0.000 1.085 350 V CA -0.878 61.265 62.300 -0.262 0.000 0.945 350 V CB 2.620 34.285 31.823 -0.263 0.000 1.017 350 V HN 0.644 nan 8.190 nan 0.000 0.428 351 I N 2.949 123.375 120.570 -0.241 0.000 2.499 351 I HA 0.574 4.734 4.170 -0.016 0.000 0.288 351 I C -0.976 175.035 176.117 -0.176 0.000 1.048 351 I CA -0.604 60.556 61.300 -0.233 0.000 1.062 351 I CB 1.962 39.883 38.000 -0.131 0.000 1.238 351 I HN 0.755 nan 8.210 nan 0.000 0.426 352 Q N 5.569 125.234 119.800 -0.224 0.000 2.400 352 Q HA 0.507 4.838 4.340 -0.016 0.000 0.255 352 Q C -0.086 175.980 176.000 0.111 0.000 1.008 352 Q CA -0.259 55.516 55.803 -0.048 0.000 0.841 352 Q CB 1.573 30.303 28.738 -0.012 0.000 1.220 352 Q HN 0.762 nan 8.270 nan 0.000 0.474 353 G N 2.953 111.847 108.800 0.158 0.000 3.651 353 G HA2 0.144 4.094 3.960 -0.016 0.000 0.279 353 G HA3 0.144 4.094 3.960 -0.016 0.000 0.279 353 G C -0.627 174.397 174.900 0.206 0.000 1.024 353 G CA -0.238 45.046 45.100 0.306 0.000 0.813 353 G HN 0.588 nan 8.290 nan 0.000 0.518 354 D N -1.180 119.300 120.400 0.133 0.000 2.481 354 D HA 0.466 5.096 4.640 -0.016 0.000 0.244 354 D C 1.112 177.466 176.300 0.090 0.000 1.057 354 D CA 0.286 54.343 54.000 0.096 0.000 0.848 354 D CB 1.311 42.149 40.800 0.064 0.000 1.388 354 D HN 0.205 nan 8.370 nan 0.000 0.475 355 G N 1.810 110.654 108.800 0.073 0.000 2.258 355 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.274 355 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.274 355 G C 0.043 174.975 174.900 0.054 0.000 1.021 355 G CA 0.501 45.636 45.100 0.058 0.000 0.798 355 G HN 0.509 nan 8.290 nan 0.000 0.507 356 V N 1.425 121.378 119.914 0.064 0.000 2.383 356 V HA 0.617 4.727 4.120 -0.016 0.000 0.275 356 V C 0.150 176.243 176.094 -0.002 0.000 1.036 356 V CA 0.185 62.504 62.300 0.032 0.000 0.889 356 V CB 1.479 33.346 31.823 0.074 0.000 0.985 356 V HN 0.642 nan 8.190 nan 0.000 0.459 357 D N 2.780 123.162 120.400 -0.029 0.000 2.610 357 D HA 0.279 4.910 4.640 -0.016 0.000 0.271 357 D C 0.894 177.165 176.300 -0.047 0.000 1.174 357 D CA -0.867 53.121 54.000 -0.019 0.000 0.949 357 D CB 1.239 42.048 40.800 0.014 0.000 1.430 357 D HN 0.292 nan 8.370 nan 0.000 0.467 358 I N 0.101 120.663 120.570 -0.014 0.000 2.315 358 I HA -0.320 3.840 4.170 -0.016 0.000 0.251 358 I C 0.991 177.077 176.117 -0.052 0.000 1.125 358 I CA 1.552 62.837 61.300 -0.025 0.000 1.392 358 I CB -0.181 37.841 38.000 0.037 0.000 1.065 358 I HN 0.368 nan 8.210 nan 0.000 0.424 359 N N -0.470 118.211 118.700 -0.032 0.000 2.148 359 N HA -0.157 4.574 4.740 -0.016 0.000 0.186 359 N C 1.717 177.193 175.510 -0.057 0.000 1.031 359 N CA 1.812 54.841 53.050 -0.036 0.000 0.848 359 N CB -0.213 38.268 38.487 -0.009 0.000 1.005 359 N HN 0.425 nan 8.380 nan 0.000 0.427 360 T N -0.150 114.371 114.554 -0.055 0.000 2.951 360 T HA -0.040 4.300 4.350 -0.016 0.000 0.268 360 T C 1.874 176.494 174.700 -0.133 0.000 1.073 360 T CA 0.404 62.467 62.100 -0.062 0.000 1.134 360 T CB -0.338 68.513 68.868 -0.027 0.000 0.884 360 T HN 0.046 nan 8.240 nan 0.000 0.479 361 L N 1.518 122.618 121.223 -0.205 0.000 2.012 361 L HA -0.076 4.255 4.340 -0.016 0.000 0.210 361 L C 2.737 179.387 176.870 -0.366 0.000 1.073 361 L CA 2.233 56.831 54.840 -0.402 0.000 0.748 361 L CB -1.145 40.663 42.059 -0.418 0.000 0.891 361 L HN 0.319 nan 8.230 nan 0.000 0.431 362 Q N 0.095 119.746 119.800 -0.248 0.000 2.061 362 Q HA -0.248 4.082 4.340 -0.016 0.000 0.204 362 Q C 2.025 177.889 176.000 -0.227 0.000 0.984 362 Q CA 2.385 58.047 55.803 -0.235 0.000 0.846 362 Q CB -0.347 28.324 28.738 -0.112 0.000 0.902 362 Q HN 0.694 nan 8.270 nan 0.000 0.421 363 E N -0.185 119.933 120.200 -0.137 0.000 2.077 363 E HA -0.160 4.180 4.350 -0.016 0.000 0.193 363 E C 2.114 178.665 176.600 -0.082 0.000 0.989 363 E CA 1.364 57.715 56.400 -0.080 0.000 0.800 363 E CB -0.223 29.455 29.700 -0.037 0.000 0.746 363 E HN 0.466 nan 8.360 nan 0.000 0.452 364 I N 1.175 121.686 120.570 -0.099 0.000 2.142 364 I HA -0.240 3.920 4.170 -0.016 0.000 0.240 364 I C 2.706 178.792 176.117 -0.051 0.000 1.078 364 I CA 1.106 62.391 61.300 -0.025 0.000 1.343 364 I CB -0.544 37.492 38.000 0.059 0.000 1.046 364 I HN 0.071 nan 8.210 nan 0.000 0.405 365 V N -0.892 118.892 119.914 -0.217 0.000 2.490 365 V HA -0.218 3.892 4.120 -0.016 0.000 0.250 365 V C 2.360 178.247 176.094 -0.344 0.000 1.061 365 V CA 2.043 64.156 62.300 -0.313 0.000 1.064 365 V CB -0.821 30.617 31.823 -0.643 0.000 0.670 365 V HN 0.386 nan 8.190 nan 0.000 0.461 366 E N 2.242 122.225 120.200 -0.362 0.000 2.072 366 E HA 0.103 4.443 4.350 -0.016 0.000 0.191 366 E C 1.549 178.207 176.600 0.097 0.000 0.985 366 E CA 1.010 57.403 56.400 -0.011 0.000 0.801 366 E CB -0.992 28.726 29.700 0.030 0.000 0.750 366 E HN 0.734 nan 8.360 nan 0.000 0.452 370 Q N 1.292 121.246 119.800 0.255 0.000 2.170 370 Q HA -0.025 4.305 4.340 -0.016 0.000 0.203 370 Q C 0.950 177.049 176.000 0.164 0.000 0.976 370 Q CA 1.113 57.028 55.803 0.186 0.000 0.858 370 Q CB 0.140 28.964 28.738 0.144 0.000 0.907 370 Q HN 0.167 nan 8.270 nan 0.000 0.433 371 K N 0.797 121.328 120.400 0.219 0.000 2.458 371 K HA 0.020 4.330 4.320 -0.016 0.000 0.194 371 K C 0.036 176.683 176.600 0.078 0.000 1.024 371 K CA -0.067 56.342 56.287 0.204 0.000 1.108 371 K CB 0.448 33.175 32.500 0.378 0.000 0.846 371 K HN 0.029 nan 8.250 nan 0.000 0.518 372 K N -0.845 119.632 120.400 0.128 0.000 3.129 372 K HA -0.184 4.126 4.320 -0.016 0.000 0.273 372 K C -0.911 175.719 176.600 0.051 0.000 1.123 372 K CA 0.679 56.978 56.287 0.019 0.000 0.800 372 K CB -2.167 30.171 32.500 -0.271 0.000 1.238 372 K HN 0.242 nan 8.250 nan 0.000 0.492 373 W N 0.953 122.437 121.300 0.307 0.000 2.433 373 W HA 0.348 4.999 4.660 -0.016 0.000 0.315 373 W C 1.100 177.744 176.519 0.208 0.000 1.087 373 W CA -0.514 56.961 57.345 0.216 0.000 1.205 373 W CB 1.400 30.935 29.460 0.124 0.000 1.288 373 W HN 0.036 nan 8.180 nan 0.000 0.504 374 S N 2.466 118.409 115.700 0.405 0.000 2.572 374 S HA 0.036 4.496 4.470 -0.016 0.000 0.279 374 S C 0.912 175.608 174.600 0.160 0.000 1.341 374 S CA -0.301 58.007 58.200 0.181 0.000 1.043 374 S CB 0.513 63.809 63.200 0.161 0.000 0.887 374 S HN 0.417 nan 8.310 nan 0.000 0.516 375 I N 3.829 124.451 120.570 0.087 0.000 3.176 375 I HA -0.001 4.160 4.170 -0.016 0.000 0.275 375 I C 2.063 178.234 176.117 0.090 0.000 1.298 375 I CA 0.950 62.321 61.300 0.118 0.000 1.445 375 I CB -0.737 37.352 38.000 0.148 0.000 1.075 375 I HN 0.753 nan 8.210 nan 0.000 0.482 376 E N 0.289 120.533 120.200 0.074 0.000 2.204 376 E HA -0.228 4.112 4.350 -0.016 0.000 0.195 376 E C 1.662 178.271 176.600 0.015 0.000 0.990 376 E CA 1.277 57.707 56.400 0.049 0.000 0.821 376 E CB -0.282 29.447 29.700 0.047 0.000 0.750 376 E HN 0.623 nan 8.360 nan 0.000 0.477 377 N N -0.259 118.457 118.700 0.026 0.000 2.309 377 N HA -0.058 4.673 4.740 -0.016 0.000 0.182 377 N C -0.346 175.085 175.510 -0.133 0.000 1.018 377 N CA 0.441 53.469 53.050 -0.037 0.000 0.876 377 N CB 0.457 38.947 38.487 0.006 0.000 0.972 377 N HN -0.118 nan 8.380 nan 0.000 0.434 378 V N -0.190 119.634 119.914 -0.149 0.000 2.656 378 V HA 0.430 4.540 4.120 -0.016 0.000 0.307 378 V C -0.365 175.473 176.094 -0.427 0.000 1.051 378 V CA -0.791 61.311 62.300 -0.330 0.000 0.893 378 V CB 2.040 33.614 31.823 -0.416 0.000 0.999 378 V HN -0.077 nan 8.190 nan 0.000 0.426 379 S N 2.470 117.857 115.700 -0.523 0.000 2.689 379 S HA 0.888 5.348 4.470 -0.016 0.000 0.306 379 S C -1.128 173.027 174.600 -0.741 0.000 1.104 379 S CA -0.377 57.585 58.200 -0.398 0.000 0.973 379 S CB 1.602 64.730 63.200 -0.120 0.000 1.121 379 S HN 0.452 nan 8.310 nan 0.000 0.523 380 F N -0.129 119.784 119.950 -0.062 0.000 2.611 380 F HA 0.771 5.287 4.527 -0.018 0.000 0.324 380 F C 0.685 176.373 175.800 -0.187 0.000 1.061 380 F CA -0.730 57.215 58.000 -0.092 0.000 0.954 380 F CB 1.924 40.863 39.000 -0.100 0.000 1.301 380 F HN 0.683 nan 8.300 nan 0.000 0.482 381 G N -0.054 108.758 108.800 0.021 0.000 2.638 381 G HA2 0.546 4.497 3.960 -0.016 0.000 0.302 381 G HA3 0.546 4.497 3.960 -0.016 0.000 0.302 381 G C -1.856 173.004 174.900 -0.065 0.000 1.365 381 G CA -0.751 44.130 45.100 -0.364 0.000 0.987 381 G HN 0.624 nan 8.290 nan 0.000 0.495 382 S N -0.338 115.255 115.700 -0.179 0.000 2.536 382 S HA 0.774 5.234 4.470 -0.016 0.000 0.271 382 S C 0.567 175.167 174.600 -0.001 0.000 1.134 382 S CA 0.282 58.465 58.200 -0.028 0.000 0.897 382 S CB 1.571 64.713 63.200 -0.097 0.000 1.094 382 S HN 1.205 nan 8.310 nan 0.000 0.473 383 G N 2.443 111.294 108.800 0.084 0.000 2.560 383 G HA2 0.386 4.336 3.960 -0.016 0.000 0.212 383 G HA3 0.386 4.336 3.960 -0.016 0.000 0.212 383 G C 1.281 176.217 174.900 0.060 0.000 2.038 383 G CA 0.497 45.654 45.100 0.096 0.000 0.728 383 G HN 1.008 nan 8.290 nan 0.000 0.784 384 G N 1.068 109.912 108.800 0.074 0.000 2.442 384 G HA2 0.046 3.996 3.960 -0.016 0.000 0.219 384 G HA3 0.046 3.996 3.960 -0.016 0.000 0.219 384 G C 1.969 176.910 174.900 0.068 0.000 1.141 384 G CA 1.905 47.048 45.100 0.072 0.000 0.763 384 G HN 0.824 nan 8.290 nan 0.000 0.554 385 A N -0.075 122.777 122.820 0.054 0.000 2.019 385 A HA 0.155 4.465 4.320 -0.016 0.000 0.219 385 A C 2.295 179.903 177.584 0.040 0.000 1.164 385 A CA 1.547 53.615 52.037 0.050 0.000 0.644 385 A CB -0.227 18.796 19.000 0.038 0.000 0.805 385 A HN 0.442 nan 8.150 nan 0.000 0.449 386 L N -1.469 119.758 121.223 0.007 0.000 2.202 386 L HA 0.227 4.558 4.340 -0.016 0.000 0.205 386 L C 1.670 178.536 176.870 -0.006 0.000 1.083 386 L CA 1.484 56.302 54.840 -0.037 0.000 0.790 386 L CB 0.033 41.996 42.059 -0.159 0.000 0.942 386 L HN 0.325 nan 8.230 nan 0.000 0.452 387 L N -1.739 119.510 121.223 0.042 0.000 2.920 387 L HA 0.258 4.588 4.340 -0.016 0.000 0.257 387 L C 1.615 178.634 176.870 0.248 0.000 1.150 387 L CA 0.000 54.918 54.840 0.129 0.000 0.959 387 L CB 0.381 42.502 42.059 0.104 0.000 1.321 387 L HN 0.253 nan 8.230 nan 0.000 0.555 388 Q N 0.853 120.757 119.800 0.173 0.000 2.619 388 Q HA 0.090 4.420 4.340 -0.016 0.000 0.230 388 Q C 1.084 177.186 176.000 0.170 0.000 0.871 388 Q CA 0.726 56.626 55.803 0.162 0.000 0.934 388 Q CB 0.515 29.315 28.738 0.103 0.000 1.183 388 Q HN 0.045 nan 8.270 nan 0.000 0.631 389 K N 1.309 121.790 120.400 0.135 0.000 2.715 389 K HA 0.248 4.558 4.320 -0.016 0.000 0.248 389 K C -1.118 175.569 176.600 0.146 0.000 1.276 389 K CA 0.038 56.398 56.287 0.121 0.000 1.209 389 K CB -0.736 31.816 32.500 0.087 0.000 1.509 389 K HN 0.172 nan 8.250 nan 0.000 0.261 390 L N 0.727 122.082 121.223 0.220 0.000 2.422 390 L HA 0.434 4.764 4.340 -0.016 0.000 0.264 390 L C -0.155 176.908 176.870 0.321 0.000 0.984 390 L CA -0.888 54.111 54.840 0.265 0.000 0.819 390 L CB 2.390 44.652 42.059 0.338 0.000 1.330 390 L HN 0.291 nan 8.230 nan 0.000 0.410 391 T N -2.603 112.017 114.554 0.110 0.000 2.887 391 T HA 0.381 4.721 4.350 -0.016 0.000 0.292 391 T C 0.546 174.886 174.700 -0.601 0.000 1.087 391 T CA -0.815 61.114 62.100 -0.284 0.000 1.009 391 T CB 2.116 70.860 68.868 -0.206 0.000 1.203 391 T HN 0.606 nan 8.240 nan 0.000 0.518 392 R N -0.256 119.565 120.500 -1.131 0.000 2.193 392 R HA -0.059 4.271 4.340 -0.016 0.000 0.229 392 R C 0.738 176.839 176.300 -0.330 0.000 1.110 392 R CA 1.412 56.987 56.100 -0.875 0.000 0.988 392 R CB -0.341 29.378 30.300 -0.968 0.000 0.871 392 R HN 0.617 nan 8.270 nan 0.000 0.458 393 D N -0.061 120.183 120.400 -0.261 0.000 2.323 393 D HA -0.097 4.533 4.640 -0.016 0.000 0.209 393 D C 1.515 177.768 176.300 -0.078 0.000 0.973 393 D CA 0.279 54.198 54.000 -0.135 0.000 0.874 393 D CB 0.083 40.819 40.800 -0.106 0.000 0.930 393 D HN 0.122 nan 8.370 nan 0.000 0.521 394 L N 0.028 121.204 121.223 -0.078 0.000 2.042 394 L HA -0.084 4.246 4.340 -0.016 0.000 0.210 394 L C 1.433 178.258 176.870 -0.075 0.000 1.076 394 L CA 1.764 56.563 54.840 -0.068 0.000 0.749 394 L CB -0.093 41.898 42.059 -0.115 0.000 0.893 394 L HN 0.041 nan 8.230 nan 0.000 0.432 395 L N -0.838 120.352 121.223 -0.055 0.000 2.808 395 L HA 0.240 4.570 4.340 -0.016 0.000 0.246 395 L C 0.132 176.997 176.870 -0.009 0.000 1.153 395 L CA -0.253 54.578 54.840 -0.015 0.000 0.956 395 L CB -0.119 41.951 42.059 0.018 0.000 1.270 395 L HN 0.217 nan 8.230 nan 0.000 0.528 396 N N 0.176 118.851 118.700 -0.041 0.000 2.714 396 N HA -0.170 4.560 4.740 -0.016 0.000 0.253 396 N C -0.239 175.195 175.510 -0.127 0.000 1.024 396 N CA 0.520 53.525 53.050 -0.075 0.000 0.726 396 N CB -1.815 36.641 38.487 -0.052 0.000 0.908 396 N HN 0.272 nan 8.380 nan 0.000 0.542 397 C N 0.688 119.921 119.300 -0.112 0.000 2.627 397 C HA 0.434 4.884 4.460 -0.016 0.000 0.404 397 C C 1.287 176.069 174.990 -0.346 0.000 1.340 397 C CA -0.201 58.680 59.018 -0.228 0.000 1.758 397 C CB -0.057 27.808 27.740 0.208 0.000 2.501 397 C HN 0.491 nan 8.230 nan 0.000 0.588 398 S N 2.456 117.763 115.700 -0.654 0.000 2.546 398 S HA 0.731 5.191 4.470 -0.016 0.000 0.274 398 S C -1.320 172.984 174.600 -0.494 0.000 1.121 398 S CA -0.427 57.529 58.200 -0.407 0.000 0.887 398 S CB 0.969 63.999 63.200 -0.283 0.000 1.094 398 S HN 0.576 nan 8.310 nan 0.000 0.474 399 F N 4.352 124.109 119.950 -0.322 0.000 2.449 399 F HA 0.721 5.239 4.527 -0.016 0.000 0.342 399 F C -0.461 175.197 175.800 -0.237 0.000 1.127 399 F CA -0.376 57.477 58.000 -0.245 0.000 0.975 399 F CB 0.904 39.940 39.000 0.059 0.000 1.146 399 F HN 0.389 nan 8.300 nan 0.000 0.444 400 K N 5.065 125.058 120.400 -0.679 0.000 2.502 400 K HA 0.306 4.616 4.320 -0.016 0.000 0.257 400 K C -1.415 175.020 176.600 -0.275 0.000 0.938 400 K CA -0.645 55.437 56.287 -0.342 0.000 0.819 400 K CB 1.788 34.138 32.500 -0.249 0.000 1.333 400 K HN 0.710 nan 8.250 nan 0.000 0.434 401 C N 2.020 121.320 119.300 0.000 0.000 2.514 401 C HA 0.319 4.769 4.460 -0.016 0.000 0.392 401 C C 1.536 176.667 174.990 0.237 0.000 1.294 401 C CA 0.273 59.363 59.018 0.120 0.000 1.957 401 C CB -0.977 26.882 27.740 0.197 0.000 2.541 401 C HN 0.866 nan 8.230 nan 0.000 0.569 402 S N 3.227 119.139 115.700 0.354 0.000 2.632 402 S HA 0.246 4.706 4.470 -0.016 0.000 0.237 402 S C -0.380 174.479 174.600 0.431 0.000 1.037 402 S CA -0.177 58.264 58.200 0.401 0.000 1.009 402 S CB 0.067 63.505 63.200 0.398 0.000 0.974 402 S HN 0.941 nan 8.310 nan 0.000 0.544 403 Y N 1.345 121.811 120.300 0.276 0.000 2.480 403 Y HA 0.574 5.114 4.550 -0.017 0.000 0.329 403 Y C -1.388 174.603 175.900 0.150 0.000 1.127 403 Y CA -1.018 57.175 58.100 0.155 0.000 1.037 403 Y CB 1.924 40.382 38.460 -0.004 0.000 1.320 403 Y HN 0.351 nan 8.280 nan 0.000 0.446 404 V N 2.588 122.208 119.914 -0.491 0.000 3.114 404 V HA 0.897 5.007 4.120 -0.016 0.000 0.308 404 V C -1.954 173.783 176.094 -0.596 0.000 1.168 404 V CA -1.034 61.045 62.300 -0.370 0.000 1.015 404 V CB 1.665 33.413 31.823 -0.125 0.000 1.050 404 V HN 0.589 nan 8.190 nan 0.000 0.433 405 V N 1.757 121.470 119.914 -0.334 0.000 2.407 405 V HA 0.702 4.812 4.120 -0.016 0.000 0.291 405 V C -0.036 175.970 176.094 -0.147 0.000 1.018 405 V CA 0.037 62.191 62.300 -0.243 0.000 0.842 405 V CB 1.611 33.357 31.823 -0.129 0.000 0.996 405 V HN 1.121 nan 8.190 nan 0.000 0.426 406 T N 3.583 118.063 114.554 -0.124 0.000 2.848 406 T HA 0.400 4.740 4.350 -0.016 0.000 0.285 406 T C 0.328 174.987 174.700 -0.069 0.000 0.995 406 T CA -0.508 61.535 62.100 -0.095 0.000 0.970 406 T CB 0.889 69.708 68.868 -0.081 0.000 0.976 406 T HN 0.798 nan 8.240 nan 0.000 0.441 407 N N 1.533 120.196 118.700 -0.061 0.000 2.747 407 N HA -0.234 4.496 4.740 -0.016 0.000 0.249 407 N C 1.002 176.492 175.510 -0.033 0.000 1.107 407 N CA 0.590 53.614 53.050 -0.042 0.000 0.707 407 N CB -0.950 37.516 38.487 -0.035 0.000 1.054 407 N HN 1.225 nan 8.380 nan 0.000 0.555 408 G N -0.988 107.791 108.800 -0.035 0.000 2.168 408 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.263 408 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.263 408 G C -0.021 174.868 174.900 -0.018 0.000 0.977 408 G CA 0.731 45.819 45.100 -0.020 0.000 0.659 408 G HN 0.392 nan 8.290 nan 0.000 0.533 409 L N 0.508 121.710 121.223 -0.034 0.000 2.329 409 L HA 0.682 5.012 4.340 -0.016 0.000 0.279 409 L C 1.098 177.926 176.870 -0.069 0.000 1.014 409 L CA -0.681 54.142 54.840 -0.029 0.000 0.814 409 L CB 1.837 43.883 42.059 -0.023 0.000 1.257 409 L HN 0.148 nan 8.230 nan 0.000 0.424 410 G N 2.052 110.832 108.800 -0.033 0.000 2.432 410 G HA2 0.476 4.426 3.960 -0.016 0.000 0.257 410 G HA3 0.476 4.426 3.960 -0.016 0.000 0.257 410 G C -0.642 174.196 174.900 -0.103 0.000 1.238 410 G CA -0.174 44.858 45.100 -0.114 0.000 0.838 410 G HN 0.319 nan 8.290 nan 0.000 0.547 411 V N 2.982 122.739 119.914 -0.263 0.000 2.569 411 V HA 0.237 4.348 4.120 -0.016 0.000 0.301 411 V C -0.823 175.282 176.094 0.018 0.000 1.044 411 V CA -1.395 60.860 62.300 -0.074 0.000 0.874 411 V CB 1.811 33.588 31.823 -0.077 0.000 1.002 411 V HN 0.679 nan 8.190 nan 0.000 0.424 412 N N 3.517 122.317 118.700 0.168 0.000 2.411 412 N HA 0.426 5.156 4.740 -0.016 0.000 0.259 412 N C -0.232 175.457 175.510 0.297 0.000 1.103 412 N CA -0.015 53.193 53.050 0.263 0.000 0.954 412 N CB 1.819 40.429 38.487 0.205 0.000 1.085 412 N HN 0.693 nan 8.380 nan 0.000 0.485 413 V N 0.418 120.517 119.914 0.309 0.000 2.881 413 V HA 0.977 5.087 4.120 -0.016 0.000 0.316 413 V C -0.487 175.863 176.094 0.427 0.000 1.070 413 V CA -0.749 61.717 62.300 0.277 0.000 0.976 413 V CB 1.289 33.195 31.823 0.139 0.000 1.038 413 V HN 0.585 nan 8.190 nan 0.000 0.446 414 F N 0.047 120.048 119.950 0.086 0.000 2.944 414 F HA 0.754 5.271 4.527 -0.017 0.000 0.324 414 F C -1.174 174.661 175.800 0.058 0.000 1.151 414 F CA -1.227 56.824 58.000 0.086 0.000 0.883 414 F CB 1.230 40.275 39.000 0.075 0.000 1.341 414 F HN 0.813 nan 8.300 nan 0.000 0.456 415 K N 0.136 120.586 120.400 0.083 0.000 2.340 415 K HA 0.749 5.059 4.320 -0.016 0.000 0.244 415 K C -1.960 174.740 176.600 0.166 0.000 0.973 415 K CA -0.781 55.493 56.287 -0.021 0.000 0.828 415 K CB 2.454 34.959 32.500 0.008 0.000 1.226 415 K HN 0.734 nan 8.250 nan 0.000 0.437 416 D N 1.744 122.202 120.400 0.095 0.000 3.036 416 D HA 0.258 4.889 4.640 -0.016 0.000 0.244 416 D C -2.630 173.713 176.300 0.070 0.000 1.337 416 D CA -0.990 53.100 54.000 0.150 0.000 0.829 416 D CB 0.712 41.686 40.800 0.290 0.000 1.478 416 D HN 0.381 nan 8.370 nan 0.000 0.570 417 P HA -0.005 nan 4.420 nan 0.000 0.264 417 P C 1.109 178.424 177.300 0.024 0.000 1.193 417 P CA -0.366 62.746 63.100 0.019 0.000 0.763 417 P CB 1.404 33.111 31.700 0.012 0.000 0.810 418 V N 3.473 123.397 119.914 0.017 0.000 2.407 418 V HA -0.246 3.865 4.120 -0.016 0.000 0.248 418 V C 1.785 177.888 176.094 0.014 0.000 1.055 418 V CA 2.626 64.937 62.300 0.018 0.000 1.049 418 V CB -0.952 30.878 31.823 0.011 0.000 0.662 418 V HN 0.682 nan 8.190 nan 0.000 0.455 419 A N -1.157 121.668 122.820 0.009 0.000 2.208 419 A HA 0.098 4.408 4.320 -0.016 0.000 0.209 419 A C 0.968 178.557 177.584 0.009 0.000 1.161 419 A CA 0.966 53.007 52.037 0.007 0.000 0.782 419 A CB -0.119 18.883 19.000 0.003 0.000 0.816 419 A HN 0.593 nan 8.150 nan 0.000 0.477 420 D N -1.559 118.849 120.400 0.013 0.000 2.472 420 D HA 0.302 4.932 4.640 -0.016 0.000 0.248 420 D C -2.429 173.883 176.300 0.021 0.000 1.271 420 D CA -1.497 52.511 54.000 0.013 0.000 0.888 420 D CB 1.138 41.943 40.800 0.008 0.000 1.337 420 D HN -0.105 nan 8.370 nan 0.000 0.526 421 P HA -0.093 nan 4.420 nan 0.000 0.218 421 P C 1.095 178.412 177.300 0.028 0.000 1.146 421 P CA 0.735 63.852 63.100 0.029 0.000 0.813 421 P CB 0.343 32.057 31.700 0.022 0.000 0.778 422 N N -0.501 118.211 118.700 0.021 0.000 2.381 422 N HA -0.102 4.629 4.740 -0.016 0.000 0.182 422 N C 1.089 176.611 175.510 0.019 0.000 1.025 422 N CA 0.981 54.042 53.050 0.018 0.000 0.888 422 N CB -0.224 38.270 38.487 0.012 0.000 0.965 422 N HN 0.324 nan 8.380 nan 0.000 0.438 423 K N 0.828 121.242 120.400 0.023 0.000 2.458 423 K HA 0.076 4.386 4.320 -0.016 0.000 0.194 423 K C 0.603 177.235 176.600 0.053 0.000 1.024 423 K CA -0.250 56.052 56.287 0.025 0.000 1.108 423 K CB 0.441 32.950 32.500 0.015 0.000 0.846 423 K HN 0.105 nan 8.250 nan 0.000 0.518 424 R N 2.036 122.578 120.500 0.070 0.000 2.537 424 R HA 0.002 4.332 4.340 -0.016 0.000 0.280 424 R C -0.168 176.209 176.300 0.128 0.000 1.058 424 R CA 0.153 56.323 56.100 0.117 0.000 1.057 424 R CB 0.559 30.915 30.300 0.095 0.000 0.973 424 R HN 0.033 nan 8.270 nan 0.000 0.438 425 S N 2.873 118.693 115.700 0.200 0.000 2.718 425 S HA 0.410 4.870 4.470 -0.016 0.000 0.300 425 S C -0.596 174.135 174.600 0.217 0.000 1.117 425 S CA -1.037 57.307 58.200 0.241 0.000 1.002 425 S CB 1.614 64.972 63.200 0.263 0.000 1.092 425 S HN 0.597 nan 8.310 nan 0.000 0.542 426 K N 0.620 121.144 120.400 0.206 0.000 2.168 426 K HA 0.325 4.635 4.320 -0.016 0.000 0.258 426 K C -0.403 176.209 176.600 0.021 0.000 1.010 426 K CA -0.336 55.923 56.287 -0.046 0.000 0.929 426 K CB 0.454 32.725 32.500 -0.383 0.000 0.998 426 K HN 0.512 nan 8.250 nan 0.000 0.479 427 K N 0.708 121.068 120.400 -0.066 0.000 2.221 427 K HA 0.429 4.739 4.320 -0.016 0.000 0.258 427 K C 0.077 176.685 176.600 0.012 0.000 0.944 427 K CA -0.560 55.736 56.287 0.014 0.000 0.823 427 K CB 1.787 34.213 32.500 -0.123 0.000 1.113 427 K HN 0.818 nan 8.250 nan 0.000 0.431 428 G N 1.918 110.793 108.800 0.125 0.000 2.645 428 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.246 428 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.246 428 G C -0.764 174.055 174.900 -0.135 0.000 1.322 428 G CA -0.655 44.481 45.100 0.059 0.000 0.898 428 G HN 0.634 nan 8.290 nan 0.000 0.573 429 R N -0.456 119.751 120.500 -0.489 0.000 2.489 429 R HA 0.438 4.768 4.340 -0.016 0.000 0.287 429 R C 0.409 176.566 176.300 -0.238 0.000 1.053 429 R CA 0.057 55.775 56.100 -0.637 0.000 1.036 429 R CB 0.127 29.957 30.300 -0.784 0.000 0.966 429 R HN 0.426 nan 8.270 nan 0.000 0.432 430 L N 1.374 122.574 121.223 -0.038 0.000 2.322 430 L HA 0.594 4.924 4.340 -0.016 0.000 0.269 430 L C 0.188 177.065 176.870 0.011 0.000 1.012 430 L CA -0.643 54.179 54.840 -0.029 0.000 0.815 430 L CB 1.976 43.980 42.059 -0.091 0.000 1.295 430 L HN 0.787 nan 8.230 nan 0.000 0.438 434 R N 1.085 121.626 120.500 0.067 0.000 2.410 434 R HA 0.405 4.735 4.340 -0.016 0.000 0.288 434 R C 0.103 176.436 176.300 0.054 0.000 1.051 434 R CA -0.393 55.636 56.100 -0.119 0.000 1.021 434 R CB 0.749 30.952 30.300 -0.161 0.000 1.032 434 R HN 0.856 nan 8.270 nan 0.000 0.481 435 T N -1.012 113.545 114.554 0.005 0.000 2.881 435 T HA 0.306 4.646 4.350 -0.016 0.000 0.278 435 T C -1.626 173.088 174.700 0.025 0.000 0.982 435 T CA -1.615 60.564 62.100 0.130 0.000 0.989 435 T CB 1.098 70.033 68.868 0.111 0.000 1.058 435 T HN 0.191 nan 8.240 nan 0.000 0.529 436 P HA 0.082 nan 4.420 nan 0.000 0.218 436 P C 1.247 178.529 177.300 -0.031 0.000 1.149 436 P CA 0.963 64.042 63.100 -0.036 0.000 0.817 436 P CB -0.232 31.431 31.700 -0.062 0.000 0.785 437 A N -1.087 121.720 122.820 -0.020 0.000 2.238 437 A HA 0.422 4.732 4.320 -0.016 0.000 0.208 437 A C 1.572 179.134 177.584 -0.036 0.000 1.177 437 A CA 0.773 52.797 52.037 -0.021 0.000 0.804 437 A CB -1.218 17.779 19.000 -0.005 0.000 0.823 437 A HN 0.248 nan 8.150 nan 0.000 0.482 438 G N -0.855 107.904 108.800 -0.068 0.000 2.131 438 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.223 438 G HA3 -0.245 3.706 3.960 -0.016 0.000 0.223 438 G C 0.001 174.778 174.900 -0.206 0.000 0.990 438 G CA 0.290 45.317 45.100 -0.122 0.000 0.671 438 G HN 0.643 nan 8.290 nan 0.000 0.521 439 N N -1.134 117.462 118.700 -0.174 0.000 2.681 439 N HA 0.829 5.560 4.740 -0.016 0.000 0.311 439 N C -0.399 174.888 175.510 -0.371 0.000 1.303 439 N CA -0.665 52.294 53.050 -0.152 0.000 0.926 439 N CB 0.620 39.131 38.487 0.039 0.000 1.136 439 N HN 0.104 nan 8.380 nan 0.000 0.592 440 F N -0.289 119.679 119.950 0.029 0.000 2.561 440 F HA 0.712 5.230 4.527 -0.016 0.000 0.321 440 F C -0.357 175.435 175.800 -0.014 0.000 1.065 440 F CA -0.956 57.052 58.000 0.013 0.000 0.934 440 F CB 1.735 40.738 39.000 0.005 0.000 1.215 440 F HN -0.014 nan 8.300 nan 0.000 0.471 441 V N 0.990 120.982 119.914 0.130 0.000 2.891 441 V HA 0.532 4.642 4.120 -0.016 0.000 0.304 441 V C -1.197 174.883 176.094 -0.024 0.000 1.171 441 V CA -0.206 62.089 62.300 -0.007 0.000 0.943 441 V CB 2.365 34.084 31.823 -0.174 0.000 1.037 441 V HN 0.782 nan 8.190 nan 0.000 0.427 442 T N 7.864 122.392 114.554 -0.043 0.000 2.756 442 T HA 0.549 4.889 4.350 -0.016 0.000 0.290 442 T C -0.290 174.355 174.700 -0.092 0.000 0.985 442 T CA -0.156 61.913 62.100 -0.053 0.000 0.955 442 T CB 0.594 69.417 68.868 -0.076 0.000 0.930 442 T HN 0.532 nan 8.240 nan 0.000 0.451 443 L N 3.868 125.050 121.223 -0.068 0.000 2.305 443 L HA 0.445 4.775 4.340 -0.016 0.000 0.281 443 L C 0.813 177.624 176.870 -0.098 0.000 1.085 443 L CA -0.518 54.257 54.840 -0.109 0.000 0.813 443 L CB 0.888 42.869 42.059 -0.131 0.000 1.157 443 L HN 0.585 nan 8.230 nan 0.000 0.436 444 E N 1.617 121.748 120.200 -0.115 0.000 2.284 444 E HA 0.242 4.582 4.350 -0.016 0.000 0.255 444 E C -0.296 176.237 176.600 -0.112 0.000 1.052 444 E CA -0.777 55.548 56.400 -0.125 0.000 0.904 444 E CB 0.828 30.448 29.700 -0.134 0.000 1.217 444 E HN 0.487 nan 8.360 nan 0.000 0.438 445 E N -0.383 119.749 120.200 -0.113 0.000 2.539 445 E HA -0.292 4.048 4.350 -0.016 0.000 0.253 445 E C 0.442 176.965 176.600 -0.128 0.000 1.145 445 E CA 0.258 56.598 56.400 -0.101 0.000 0.738 445 E CB -1.789 27.868 29.700 -0.071 0.000 1.308 445 E HN 0.960 nan 8.360 nan 0.000 0.409 446 G N 0.131 108.830 108.800 -0.169 0.000 2.187 446 G HA2 -0.428 3.523 3.960 -0.016 0.000 0.261 446 G HA3 -0.428 3.523 3.960 -0.016 0.000 0.261 446 G C 0.736 175.577 174.900 -0.098 0.000 1.000 446 G CA 0.958 45.959 45.100 -0.165 0.000 0.718 446 G HN 0.418 nan 8.290 nan 0.000 0.519 447 K N -0.004 120.345 120.400 -0.084 0.000 2.442 447 K HA 0.025 4.336 4.320 -0.016 0.000 0.198 447 K C 2.635 179.197 176.600 -0.064 0.000 1.044 447 K CA 0.731 56.977 56.287 -0.067 0.000 0.948 447 K CB -0.246 32.213 32.500 -0.068 0.000 0.762 447 K HN 0.411 nan 8.250 nan 0.000 0.472 448 G N 1.664 110.436 108.800 -0.047 0.000 2.470 448 G HA2 -0.231 3.720 3.960 -0.016 0.000 0.220 448 G HA3 -0.231 3.720 3.960 -0.016 0.000 0.220 448 G C 0.917 175.819 174.900 0.005 0.000 1.121 448 G CA 0.682 45.776 45.100 -0.010 0.000 0.766 448 G HN 0.246 nan 8.290 nan 0.000 0.553 449 D N 0.485 120.876 120.400 -0.015 0.000 2.269 449 D HA -0.025 4.605 4.640 -0.016 0.000 0.208 449 D C 2.479 178.769 176.300 -0.016 0.000 0.963 449 D CA 0.205 54.199 54.000 -0.011 0.000 0.864 449 D CB -0.008 40.775 40.800 -0.029 0.000 0.936 449 D HN 0.321 nan 8.370 nan 0.000 0.505 450 L N 0.482 121.689 121.223 -0.027 0.000 2.353 450 L HA -0.096 4.235 4.340 -0.016 0.000 0.220 450 L C 0.449 177.300 176.870 -0.031 0.000 1.133 450 L CA 0.648 55.471 54.840 -0.028 0.000 0.798 450 L CB -0.493 41.550 42.059 -0.028 0.000 0.922 450 L HN 0.027 nan 8.230 nan 0.000 0.445 451 E N -0.302 119.879 120.200 -0.031 0.000 2.476 451 E HA -0.265 4.075 4.350 -0.016 0.000 0.251 451 E C 0.635 177.194 176.600 -0.068 0.000 1.130 451 E CA 0.548 56.925 56.400 -0.038 0.000 0.736 451 E CB -1.050 28.634 29.700 -0.027 0.000 1.298 451 E HN 0.638 nan 8.360 nan 0.000 0.400 452 E N -0.994 119.166 120.200 -0.066 0.000 2.385 452 E HA -0.026 4.315 4.350 -0.016 0.000 0.194 452 E C 0.322 176.735 176.600 -0.311 0.000 1.013 452 E CA 0.626 56.930 56.400 -0.160 0.000 0.866 452 E CB 0.239 29.851 29.700 -0.148 0.000 0.832 452 E HN 0.296 nan 8.360 nan 0.000 0.500 453 Y N 0.049 120.215 120.300 -0.224 0.000 2.699 453 Y HA 0.472 5.012 4.550 -0.016 0.000 0.326 453 Y C 1.287 177.106 175.900 -0.135 0.000 1.141 453 Y CA -0.743 57.235 58.100 -0.203 0.000 1.246 453 Y CB 0.342 38.594 38.460 -0.346 0.000 1.426 453 Y HN -0.158 nan 8.280 nan 0.000 0.559 454 G N -0.829 108.054 108.800 0.138 0.000 2.468 454 G HA2 0.074 4.024 3.960 -0.016 0.000 0.264 454 G HA3 0.074 4.024 3.960 -0.016 0.000 0.264 454 G C -0.503 174.438 174.900 0.069 0.000 1.460 454 G CA -0.478 44.614 45.100 -0.013 0.000 1.060 454 G HN 0.554 nan 8.290 nan 0.000 0.543 455 H N -0.275 118.894 119.070 0.165 0.000 2.690 455 H HA 0.113 4.660 4.556 -0.016 0.000 0.365 455 H C -0.170 175.144 175.328 -0.025 0.000 1.142 455 H CA -0.277 55.833 56.048 0.103 0.000 1.417 455 H CB 0.956 30.744 29.762 0.044 0.000 1.446 455 H HN 0.405 nan 8.280 nan 0.000 0.599 456 D N 1.399 121.785 120.400 -0.025 0.000 2.455 456 D HA -0.056 4.574 4.640 -0.016 0.000 0.241 456 D C 0.982 177.139 176.300 -0.239 0.000 1.138 456 D CA 0.035 53.826 54.000 -0.348 0.000 0.877 456 D CB 0.699 41.389 40.800 -0.183 0.000 1.187 456 D HN 0.413 nan 8.370 nan 0.000 0.451 457 L N 2.523 123.588 121.223 -0.264 0.000 2.492 457 L HA 0.044 4.374 4.340 -0.016 0.000 0.223 457 L C 0.512 177.220 176.870 -0.271 0.000 1.132 457 L CA -0.147 54.583 54.840 -0.183 0.000 0.850 457 L CB -0.212 41.825 42.059 -0.036 0.000 0.966 457 L HN 0.265 nan 8.230 nan 0.000 0.454 458 L N -0.220 120.862 121.223 -0.234 0.000 2.371 458 L HA 0.231 4.561 4.340 -0.016 0.000 0.272 458 L C 0.164 176.891 176.870 -0.238 0.000 1.124 458 L CA 0.385 55.133 54.840 -0.153 0.000 0.816 458 L CB 0.366 42.397 42.059 -0.047 0.000 1.129 458 L HN -0.008 nan 8.230 nan 0.000 0.448 459 H N 0.613 119.746 119.070 0.104 0.000 2.622 459 H HA 0.330 4.876 4.556 -0.016 0.000 0.363 459 H C -0.608 174.792 175.328 0.120 0.000 1.151 459 H CA -0.741 55.373 56.048 0.111 0.000 1.184 459 H CB 1.679 31.527 29.762 0.143 0.000 1.643 459 H HN 0.431 nan 8.280 nan 0.000 0.531 460 T N 2.303 116.993 114.554 0.226 0.000 2.799 460 T HA 0.099 4.439 4.350 -0.016 0.000 0.296 460 T C 1.593 176.398 174.700 0.175 0.000 0.947 460 T CA -0.203 62.002 62.100 0.175 0.000 1.141 460 T CB 0.151 69.094 68.868 0.124 0.000 0.891 460 T HN 0.519 nan 8.240 nan 0.000 0.533 461 V N 1.319 121.350 119.914 0.196 0.000 3.645 461 V HA 0.566 4.676 4.120 -0.016 0.000 0.275 461 V C -0.026 176.198 176.094 0.217 0.000 1.356 461 V CA -0.106 62.305 62.300 0.186 0.000 1.051 461 V CB -0.407 31.549 31.823 0.222 0.000 0.828 461 V HN 0.660 nan 8.190 nan 0.000 0.441 462 F N 0.981 120.955 119.950 0.040 0.000 2.615 462 F HA 0.744 5.260 4.527 -0.018 0.000 0.312 462 F C -0.869 174.946 175.800 0.025 0.000 1.119 462 F CA -0.772 57.240 58.000 0.020 0.000 0.979 462 F CB 1.796 40.800 39.000 0.006 0.000 1.266 462 F HN -0.039 nan 8.300 nan 0.000 0.444 463 K N 4.759 124.930 120.400 -0.380 0.000 2.589 463 K HA 0.281 4.591 4.320 -0.016 0.000 0.253 463 K C -1.098 175.284 176.600 -0.364 0.000 0.974 463 K CA -0.591 55.580 56.287 -0.193 0.000 0.835 463 K CB 0.943 33.400 32.500 -0.072 0.000 1.272 463 K HN 0.751 nan 8.250 nan 0.000 0.444 464 N N 2.768 121.337 118.700 -0.218 0.000 2.688 464 N HA -0.212 4.518 4.740 -0.016 0.000 0.258 464 N C 0.474 175.867 175.510 -0.195 0.000 1.016 464 N CA 1.737 54.672 53.050 -0.192 0.000 0.747 464 N CB -1.178 37.207 38.487 -0.170 0.000 0.895 464 N HN 1.123 nan 8.380 nan 0.000 0.543 465 G N -1.330 107.277 108.800 -0.322 0.000 2.184 465 G HA2 -0.354 3.596 3.960 -0.016 0.000 0.264 465 G HA3 -0.354 3.596 3.960 -0.016 0.000 0.264 465 G C -0.046 174.609 174.900 -0.408 0.000 0.975 465 G CA 0.978 45.972 45.100 -0.177 0.000 0.642 465 G HN 0.579 nan 8.290 nan 0.000 0.536 466 K N -0.175 119.758 120.400 -0.778 0.000 2.371 466 K HA 0.610 4.921 4.320 -0.016 0.000 0.251 466 K C -0.285 175.996 176.600 -0.531 0.000 0.934 466 K CA -0.988 55.019 56.287 -0.466 0.000 0.798 466 K CB 3.083 35.442 32.500 -0.234 0.000 1.204 466 K HN -0.004 nan 8.250 nan 0.000 0.427 467 V N 2.858 122.659 119.914 -0.189 0.000 2.427 467 V HA -0.000 4.110 4.120 -0.016 0.000 0.268 467 V C 1.281 177.338 176.094 -0.063 0.000 1.046 467 V CA 0.266 62.551 62.300 -0.026 0.000 0.970 467 V CB 0.722 32.569 31.823 0.041 0.000 1.001 467 V HN 1.035 nan 8.190 nan 0.000 0.476 468 T N 1.399 115.929 114.554 -0.040 0.000 3.044 468 T HA 0.237 4.577 4.350 -0.016 0.000 0.250 468 T C 0.435 175.107 174.700 -0.046 0.000 1.081 468 T CA 0.002 62.076 62.100 -0.044 0.000 1.040 468 T CB 0.259 69.110 68.868 -0.028 0.000 0.962 468 T HN 0.480 nan 8.240 nan 0.000 0.506 469 K N 1.124 121.498 120.400 -0.044 0.000 2.561 469 K HA 0.488 4.798 4.320 -0.016 0.000 0.254 469 K C -1.479 175.015 176.600 -0.177 0.000 0.942 469 K CA -0.421 55.786 56.287 -0.134 0.000 0.818 469 K CB 2.020 34.456 32.500 -0.107 0.000 1.306 469 K HN 0.291 nan 8.250 nan 0.000 0.435 470 S N 1.404 116.897 115.700 -0.346 0.000 2.697 470 S HA 0.660 5.120 4.470 -0.016 0.000 0.289 470 S C -1.434 172.802 174.600 -0.608 0.000 1.149 470 S CA -0.795 57.223 58.200 -0.303 0.000 0.850 470 S CB 1.003 64.129 63.200 -0.123 0.000 1.151 470 S HN 0.440 nan 8.310 nan 0.000 0.491 471 Y N 0.733 121.097 120.300 0.107 0.000 2.492 471 Y HA 0.615 5.153 4.550 -0.020 0.000 0.346 471 Y C 0.618 176.672 175.900 0.258 0.000 0.997 471 Y CA -0.752 57.448 58.100 0.168 0.000 1.025 471 Y CB 2.169 40.758 38.460 0.215 0.000 1.263 471 Y HN 0.953 nan 8.280 nan 0.000 0.454 472 S N 1.135 117.034 115.700 0.333 0.000 2.614 472 S HA 0.147 4.607 4.470 -0.016 0.000 0.265 472 S C 0.568 175.411 174.600 0.405 0.000 1.303 472 S CA -0.451 57.942 58.200 0.322 0.000 1.000 472 S CB 0.513 63.830 63.200 0.195 0.000 0.935 472 S HN 0.654 nan 8.310 nan 0.000 0.551 473 F N 1.115 121.197 119.950 0.221 0.000 2.365 473 F HA -0.006 4.538 4.527 0.028 0.000 0.300 473 F C 1.711 177.515 175.800 0.007 0.000 1.090 473 F CA 1.193 59.235 58.000 0.070 0.000 1.408 473 F CB -0.403 38.603 39.000 0.009 0.000 1.060 473 F HN 0.635 nan 8.300 nan 0.000 0.534 474 D N -0.038 120.420 120.400 0.097 0.000 2.144 474 D HA -0.145 4.486 4.640 -0.016 0.000 0.200 474 D C 2.036 178.304 176.300 -0.054 0.000 0.978 474 D CA 1.018 55.014 54.000 -0.007 0.000 0.833 474 D CB -0.185 40.642 40.800 0.046 0.000 0.961 474 D HN 0.322 nan 8.370 nan 0.000 0.470 475 E N 0.661 120.875 120.200 0.024 0.000 2.107 475 E HA -0.066 4.274 4.350 -0.016 0.000 0.191 475 E C 2.515 179.079 176.600 -0.059 0.000 0.982 475 E CA 0.168 56.592 56.400 0.039 0.000 0.809 475 E CB -0.302 29.511 29.700 0.188 0.000 0.756 475 E HN 0.134 nan 8.360 nan 0.000 0.459 476 V N 1.415 121.254 119.914 -0.125 0.000 2.287 476 V HA -0.268 3.842 4.120 -0.016 0.000 0.248 476 V C 2.460 178.307 176.094 -0.411 0.000 1.053 476 V CA 1.894 64.025 62.300 -0.281 0.000 1.027 476 V CB -0.421 31.137 31.823 -0.443 0.000 0.646 476 V HN 0.184 nan 8.190 nan 0.000 0.447 477 R N -0.224 119.953 120.500 -0.538 0.000 2.081 477 R HA -0.186 4.144 4.340 -0.016 0.000 0.235 477 R C 2.457 178.590 176.300 -0.279 0.000 1.131 477 R CA 1.715 57.531 56.100 -0.472 0.000 0.960 477 R CB -0.319 29.704 30.300 -0.462 0.000 0.856 477 R HN 0.459 nan 8.270 nan 0.000 0.436 478 K N 0.506 120.789 120.400 -0.195 0.000 2.057 478 K HA -0.126 4.184 4.320 -0.016 0.000 0.207 478 K C 1.606 178.142 176.600 -0.106 0.000 1.049 478 K CA 1.467 57.680 56.287 -0.123 0.000 0.931 478 K CB 0.058 32.516 32.500 -0.070 0.000 0.714 478 K HN 0.078 nan 8.250 nan 0.000 0.440 479 N N 0.517 119.152 118.700 -0.109 0.000 2.223 479 N HA -0.122 4.608 4.740 -0.016 0.000 0.185 479 N C 1.252 176.707 175.510 -0.091 0.000 1.016 479 N CA 1.298 54.302 53.050 -0.078 0.000 0.863 479 N CB -0.144 38.294 38.487 -0.082 0.000 0.983 479 N HN 0.272 nan 8.380 nan 0.000 0.429 480 A N 0.600 123.329 122.820 -0.152 0.000 2.251 480 A HA 0.062 4.372 4.320 -0.016 0.000 0.209 480 A C 0.791 178.282 177.584 -0.155 0.000 1.187 480 A CA -0.152 51.791 52.037 -0.157 0.000 0.823 480 A CB -0.117 18.745 19.000 -0.229 0.000 0.846 480 A HN 0.262 nan 8.150 nan 0.000 0.486 481 Q N -0.132 119.582 119.800 -0.144 0.000 2.479 481 Q HA 0.240 4.571 4.340 -0.016 0.000 0.267 481 Q C -0.456 175.482 176.000 -0.103 0.000 1.071 481 Q CA 0.187 55.907 55.803 -0.139 0.000 0.935 481 Q CB 0.488 29.159 28.738 -0.113 0.000 1.295 481 Q HN 0.489 nan 8.270 nan 0.000 0.476 482 L N 1.987 123.144 121.223 -0.109 0.000 2.436 482 L HA 0.165 4.496 4.340 -0.016 0.000 0.265 482 L C 0.499 177.338 176.870 -0.051 0.000 1.168 482 L CA -0.669 54.125 54.840 -0.076 0.000 0.815 482 L CB 0.283 42.292 42.059 -0.084 0.000 1.109 482 L HN 0.634 nan 8.230 nan 0.000 0.462 483 N N 0.000 118.683 118.700 -0.029 0.000 1.763 483 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 483 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 483 N CB 0.000 38.488 38.487 0.002 0.000 1.341 483 N HN 0.000 nan 8.380 nan 0.000 0.667