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 3k5e_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKXSA HSIVECDPVR KEVSVRTGGX XDKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTXXXEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.504 175.510 -0.011 0.000 1.280 18 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 18 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 19 I N 2.887 123.455 120.570 -0.003 0.000 2.668 19 I HA -0.024 4.147 4.170 0.000 0.000 0.285 19 I C 0.037 176.170 176.117 0.026 0.000 1.168 19 I CA 0.637 61.950 61.300 0.020 0.000 1.424 19 I CB 0.637 38.652 38.000 0.024 0.000 1.377 19 I HN 0.330 nan 8.210 nan 0.000 0.560 20 Q N 5.625 125.452 119.800 0.044 0.000 2.295 20 Q HA 0.342 4.682 4.340 0.000 0.000 0.259 20 Q C -0.988 175.068 176.000 0.092 0.000 0.976 20 Q CA -0.330 55.506 55.803 0.056 0.000 0.923 20 Q CB 1.655 30.422 28.738 0.047 0.000 1.185 20 Q HN 0.418 nan 8.270 nan 0.000 0.410 21 V N 3.975 123.960 119.914 0.118 0.000 2.378 21 V HA 0.433 4.553 4.120 0.000 0.000 0.288 21 V C -0.157 176.052 176.094 0.192 0.000 1.016 21 V CA -0.804 61.598 62.300 0.170 0.000 0.840 21 V CB 1.406 33.372 31.823 0.239 0.000 0.994 21 V HN 0.582 nan 8.190 nan 0.000 0.431 22 V N 3.489 123.469 119.914 0.110 0.000 2.815 22 V HA 0.850 4.970 4.120 0.000 0.000 0.314 22 V C -0.601 175.449 176.094 -0.074 0.000 1.064 22 V CA -0.698 61.647 62.300 0.075 0.000 0.952 22 V CB 2.153 34.121 31.823 0.242 0.000 1.020 22 V HN 0.458 nan 8.190 nan 0.000 0.439 23 V N 4.361 124.183 119.914 -0.153 0.000 2.459 23 V HA 0.613 4.733 4.120 0.000 0.000 0.295 23 V C 0.069 176.200 176.094 0.062 0.000 1.029 23 V CA -0.581 61.592 62.300 -0.212 0.000 0.874 23 V CB 1.608 33.153 31.823 -0.464 0.000 0.985 23 V HN 1.034 nan 8.190 nan 0.000 0.438 24 R N 3.422 123.966 120.500 0.073 0.000 2.393 24 R HA 0.518 4.858 4.340 0.000 0.000 0.315 24 R C -0.970 175.345 176.300 0.026 0.000 0.952 24 R CA -0.365 55.809 56.100 0.123 0.000 0.842 24 R CB 1.265 31.629 30.300 0.107 0.000 1.163 24 R HN 0.771 nan 8.270 nan 0.000 0.450 25 C N 5.384 124.695 119.300 0.019 0.000 2.369 25 C HA 0.428 4.888 4.460 0.000 0.000 0.358 25 C C 0.548 175.488 174.990 -0.083 0.000 1.274 25 C CA -0.618 58.372 59.018 -0.047 0.000 1.935 25 C CB -0.001 27.706 27.740 -0.055 0.000 2.431 25 C HN 0.975 nan 8.230 nan 0.000 0.545 26 R N 6.129 126.546 120.500 -0.138 0.000 2.615 26 R HA 0.686 5.026 4.340 0.000 0.000 0.270 26 R C -2.726 173.414 176.300 -0.267 0.000 1.081 26 R CA -0.682 55.299 56.100 -0.199 0.000 1.154 26 R CB 0.105 30.279 30.300 -0.211 0.000 1.063 26 R HN 0.449 nan 8.270 nan 0.000 0.519 27 P HA 0.213 nan 4.420 nan 0.000 0.283 27 P C -0.958 176.172 177.300 -0.283 0.000 1.278 27 P CA -0.753 62.177 63.100 -0.283 0.000 0.834 27 P CB 0.440 32.051 31.700 -0.148 0.000 1.150 28 F N 0.503 120.414 119.950 -0.066 0.000 2.518 28 F HA 0.101 4.628 4.527 0.000 0.000 0.359 28 F C 1.648 177.409 175.800 -0.065 0.000 1.118 28 F CA 0.006 57.968 58.000 -0.063 0.000 1.287 28 F CB -0.050 38.920 39.000 -0.050 0.000 1.132 28 F HN 0.336 nan 8.300 nan 0.000 0.587 29 N N 2.029 120.817 118.700 0.148 0.000 2.347 29 N HA 0.132 4.872 4.740 0.000 0.000 0.253 29 N C 0.587 176.133 175.510 0.060 0.000 1.274 29 N CA -0.657 52.429 53.050 0.061 0.000 0.941 29 N CB 0.397 38.900 38.487 0.027 0.000 1.200 29 N HN 0.551 nan 8.380 nan 0.000 0.514 30 L N -0.512 120.728 121.223 0.028 0.000 2.127 30 L HA -0.007 4.334 4.340 0.000 0.000 0.211 30 L C 2.106 178.976 176.870 0.000 0.000 1.089 30 L CA 1.874 56.722 54.840 0.014 0.000 0.757 30 L CB -1.198 40.867 42.059 0.010 0.000 0.899 30 L HN 0.815 nan 8.230 nan 0.000 0.434 31 A N -1.221 121.601 122.820 0.002 0.000 2.015 31 A HA -0.170 4.150 4.320 0.000 0.000 0.219 31 A C 2.159 179.725 177.584 -0.030 0.000 1.163 31 A CA 1.504 53.536 52.037 -0.010 0.000 0.646 31 A CB -0.444 18.554 19.000 -0.003 0.000 0.806 31 A HN 0.577 nan 8.150 nan 0.000 0.448 32 E N -0.566 119.618 120.200 -0.026 0.000 2.216 32 E HA -0.102 4.248 4.350 0.000 0.000 0.192 32 E C 2.218 178.691 176.600 -0.212 0.000 0.988 32 E CA 0.468 56.803 56.400 -0.108 0.000 0.834 32 E CB 0.007 29.693 29.700 -0.023 0.000 0.772 32 E HN 0.438 nan 8.360 nan 0.000 0.479 33 R N 1.714 122.136 120.500 -0.130 0.000 2.057 33 R HA -0.040 4.300 4.340 0.000 0.000 0.229 33 R C 1.463 177.709 176.300 -0.090 0.000 1.136 33 R CA 0.895 56.923 56.100 -0.121 0.000 0.952 33 R CB -0.788 29.480 30.300 -0.053 0.000 0.848 33 R HN 0.163 nan 8.270 nan 0.000 0.430 37 A N 2.486 125.068 122.820 -0.396 0.000 2.310 37 A HA 0.795 5.115 4.320 0.000 0.000 0.299 37 A C 0.033 177.309 177.584 -0.513 0.000 1.147 37 A CA -0.711 50.994 52.037 -0.553 0.000 0.818 37 A CB -0.081 18.401 19.000 -0.862 0.000 1.096 37 A HN 1.223 nan 8.150 nan 0.000 0.495 38 H N 0.242 119.201 119.070 -0.184 0.000 2.489 38 H HA 0.615 5.171 4.556 0.000 0.000 0.322 38 H C 0.075 175.539 175.328 0.227 0.000 1.091 38 H CA -0.165 55.883 56.048 0.000 0.000 1.291 38 H CB 1.122 30.893 29.762 0.016 0.000 1.436 38 H HN 0.383 nan 8.280 nan 0.000 0.480 39 S N 2.719 118.669 115.700 0.418 0.000 2.528 39 S HA 0.093 4.564 4.470 0.000 0.000 0.277 39 S C 1.185 175.930 174.600 0.242 0.000 1.297 39 S CA -0.711 57.715 58.200 0.378 0.000 1.052 39 S CB -0.265 63.089 63.200 0.257 0.000 0.917 39 S HN 0.755 nan 8.310 nan 0.000 0.492 40 I N 3.151 123.828 120.570 0.178 0.000 3.793 40 I HA 0.405 4.576 4.170 0.000 0.000 0.315 40 I C -0.510 175.666 176.117 0.099 0.000 1.275 40 I CA -0.214 61.178 61.300 0.153 0.000 1.214 40 I CB 0.328 38.417 38.000 0.148 0.000 1.018 40 I HN 0.231 nan 8.210 nan 0.000 0.439 41 V N 1.948 121.904 119.914 0.070 0.000 2.409 41 V HA 0.390 4.510 4.120 0.000 0.000 0.291 41 V C -0.452 175.672 176.094 0.050 0.000 1.020 41 V CA -0.410 61.921 62.300 0.052 0.000 0.848 41 V CB 1.500 33.331 31.823 0.014 0.000 0.990 41 V HN 0.244 nan 8.190 nan 0.000 0.430 42 E N 3.100 123.337 120.200 0.061 0.000 2.145 42 E HA 0.476 4.826 4.350 0.000 0.000 0.270 42 E C -1.225 175.409 176.600 0.056 0.000 0.906 42 E CA -0.395 56.037 56.400 0.054 0.000 0.761 42 E CB 1.652 31.384 29.700 0.054 0.000 1.116 42 E HN 0.664 nan 8.360 nan 0.000 0.408 43 C N 2.424 121.751 119.300 0.045 0.000 2.341 43 C HA 0.403 4.863 4.460 0.000 0.000 0.338 43 C C -0.239 174.770 174.990 0.032 0.000 1.257 43 C CA -0.617 58.427 59.018 0.043 0.000 1.883 43 C CB 0.529 28.288 27.740 0.032 0.000 2.334 43 C HN 0.685 nan 8.230 nan 0.000 0.524 44 D N 2.833 123.251 120.400 0.030 0.000 2.408 44 D HA 0.333 4.973 4.640 0.000 0.000 0.261 44 D C -1.786 174.513 176.300 -0.002 0.000 1.190 44 D CA -1.735 52.275 54.000 0.017 0.000 0.910 44 D CB 1.364 42.178 40.800 0.023 0.000 1.097 44 D HN 0.150 nan 8.370 nan 0.000 0.522 45 P HA -0.152 nan 4.420 nan 0.000 0.216 45 P C 1.517 178.789 177.300 -0.046 0.000 1.150 45 P CA 0.457 63.517 63.100 -0.065 0.000 0.837 45 P CB 0.403 32.065 31.700 -0.063 0.000 0.786 46 V N -0.272 119.630 119.914 -0.021 0.000 2.719 46 V HA -0.073 4.047 4.120 0.000 0.000 0.252 46 V C 1.903 177.992 176.094 -0.009 0.000 1.065 46 V CA 1.523 63.815 62.300 -0.013 0.000 1.086 46 V CB -0.733 31.087 31.823 -0.005 0.000 0.700 46 V HN -0.015 nan 8.190 nan 0.000 0.467 47 R N -0.106 120.393 120.500 -0.003 0.000 2.297 47 R HA 0.176 4.516 4.340 0.000 0.000 0.197 47 R C 0.327 176.633 176.300 0.009 0.000 0.943 47 R CA 0.025 56.127 56.100 0.003 0.000 1.038 47 R CB 0.070 30.375 30.300 0.008 0.000 0.957 47 R HN 0.388 nan 8.270 nan 0.000 0.484 48 K N 1.611 122.013 120.400 0.002 0.000 3.077 48 K HA -0.208 4.112 4.320 0.000 0.000 0.264 48 K C -0.397 176.250 176.600 0.078 0.000 1.008 48 K CA 1.115 57.410 56.287 0.012 0.000 0.740 48 K CB -1.558 30.945 32.500 0.005 0.000 1.273 48 K HN 0.559 nan 8.250 nan 0.000 0.477 49 E N -0.309 119.941 120.200 0.085 0.000 2.317 49 E HA 0.533 4.883 4.350 0.000 0.000 0.270 49 E C -1.436 175.261 176.600 0.162 0.000 0.885 49 E CA -0.895 55.588 56.400 0.138 0.000 0.760 49 E CB 2.596 32.342 29.700 0.078 0.000 1.227 49 E HN 0.006 nan 8.360 nan 0.000 0.434 50 V N 2.224 122.291 119.914 0.255 0.000 2.555 50 V HA 0.601 4.721 4.120 0.000 0.000 0.302 50 V C -1.240 174.991 176.094 0.228 0.000 1.038 50 V CA -0.284 62.152 62.300 0.227 0.000 0.887 50 V CB 1.920 33.892 31.823 0.249 0.000 0.991 50 V HN 0.683 nan 8.190 nan 0.000 0.434 51 S N 4.570 120.362 115.700 0.153 0.000 2.561 51 S HA 0.781 5.251 4.470 0.000 0.000 0.303 51 S C -1.138 173.534 174.600 0.119 0.000 1.110 51 S CA -0.510 57.764 58.200 0.124 0.000 1.034 51 S CB 1.507 64.748 63.200 0.069 0.000 1.010 51 S HN 0.753 nan 8.310 nan 0.000 0.482 52 V N 5.182 125.176 119.914 0.134 0.000 2.459 52 V HA 0.569 4.689 4.120 0.000 0.000 0.295 52 V C 0.282 176.430 176.094 0.091 0.000 1.029 52 V CA -0.980 61.392 62.300 0.120 0.000 0.874 52 V CB 1.544 33.459 31.823 0.155 0.000 0.985 52 V HN 0.822 nan 8.190 nan 0.000 0.438 53 R N 1.992 122.543 120.500 0.086 0.000 2.216 53 R HA 0.341 4.681 4.340 0.000 0.000 0.332 53 R C 1.042 177.387 176.300 0.075 0.000 1.056 53 R CA 0.401 56.545 56.100 0.073 0.000 0.901 53 R CB 1.178 31.523 30.300 0.077 0.000 1.039 53 R HN 1.004 nan 8.270 nan 0.000 0.456 54 T N -0.057 114.533 114.554 0.060 0.000 3.040 54 T HA 0.251 4.601 4.350 0.000 0.000 0.252 54 T C 0.846 175.574 174.700 0.047 0.000 1.064 54 T CA 0.203 62.337 62.100 0.057 0.000 1.110 54 T CB 0.669 69.567 68.868 0.051 0.000 0.921 54 T HN 0.531 nan 8.240 nan 0.000 0.480 55 G N -0.912 107.910 108.800 0.037 0.000 2.733 55 G HA2 0.680 4.640 3.960 0.000 0.000 0.288 55 G HA3 0.680 4.640 3.960 0.000 0.000 0.288 55 G C -0.843 174.068 174.900 0.018 0.000 1.373 55 G CA -0.481 44.635 45.100 0.027 0.000 0.895 55 G HN 0.551 nan 8.290 nan 0.000 0.479 60 K N 0.774 121.168 120.400 -0.009 0.000 2.575 60 K HA 0.512 4.832 4.320 0.000 0.000 0.271 60 K C -1.907 174.689 176.600 -0.005 0.000 1.013 60 K CA -0.236 56.047 56.287 -0.006 0.000 0.939 60 K CB 1.010 33.506 32.500 -0.007 0.000 1.328 60 K HN 0.126 nan 8.250 nan 0.000 0.450 61 S N 0.884 116.584 115.700 -0.001 0.000 2.672 61 S HA 0.491 4.961 4.470 0.000 0.000 0.271 61 S C -1.244 173.359 174.600 0.004 0.000 1.171 61 S CA -0.932 57.270 58.200 0.003 0.000 0.817 61 S CB 1.601 64.805 63.200 0.007 0.000 1.150 61 S HN 0.409 nan 8.310 nan 0.000 0.478 62 S N -0.454 115.251 115.700 0.008 0.000 2.537 62 S HA 0.758 5.228 4.470 0.000 0.000 0.301 62 S C -0.940 173.667 174.600 0.013 0.000 1.092 62 S CA -0.752 57.451 58.200 0.006 0.000 1.048 62 S CB 0.683 63.886 63.200 0.005 0.000 1.053 62 S HN 0.631 nan 8.310 nan 0.000 0.501 63 R N 1.603 122.105 120.500 0.004 0.000 2.795 63 R HA 0.529 4.869 4.340 0.000 0.000 0.275 63 R C -1.510 174.783 176.300 -0.012 0.000 0.981 63 R CA -1.090 55.016 56.100 0.011 0.000 0.917 63 R CB 1.639 31.946 30.300 0.011 0.000 1.202 63 R HN 0.374 nan 8.270 nan 0.000 0.469 64 K N 0.407 120.811 120.400 0.007 0.000 2.221 64 K HA 0.454 4.774 4.320 0.000 0.000 0.258 64 K C -1.136 175.398 176.600 -0.110 0.000 0.944 64 K CA -0.180 56.070 56.287 -0.062 0.000 0.823 64 K CB 2.249 34.785 32.500 0.061 0.000 1.113 64 K HN 0.439 nan 8.250 nan 0.000 0.431 65 T N 2.872 117.195 114.554 -0.384 0.000 2.886 65 T HA 0.579 4.929 4.350 0.000 0.000 0.292 65 T C -1.607 172.735 174.700 -0.597 0.000 1.012 65 T CA -0.514 61.410 62.100 -0.294 0.000 0.982 65 T CB 0.374 69.150 68.868 -0.154 0.000 1.018 65 T HN 0.329 nan 8.240 nan 0.000 0.451 66 Y N 0.572 120.867 120.300 -0.008 0.000 2.470 66 Y HA 0.473 5.024 4.550 0.000 0.000 0.341 66 Y C 0.408 176.286 175.900 -0.037 0.000 1.021 66 Y CA -1.006 57.038 58.100 -0.094 0.000 1.025 66 Y CB 2.060 40.535 38.460 0.025 0.000 1.266 66 Y HN 0.419 nan 8.280 nan 0.000 0.448 67 T N 4.056 118.615 114.554 0.009 0.000 2.795 67 T HA 0.594 4.944 4.350 0.000 0.000 0.282 67 T C -0.854 173.686 174.700 -0.268 0.000 0.980 67 T CA -0.363 61.729 62.100 -0.014 0.000 1.012 67 T CB 0.171 69.037 68.868 -0.005 0.000 0.936 67 T HN 0.303 nan 8.240 nan 0.000 0.457 68 F N 0.467 120.472 119.950 0.092 0.000 2.639 68 F HA 0.381 4.908 4.527 0.001 0.000 0.339 68 F C 1.592 177.384 175.800 -0.014 0.000 1.071 68 F CA -1.068 56.953 58.000 0.035 0.000 0.994 68 F CB 1.079 40.104 39.000 0.042 0.000 1.341 68 F HN 0.450 nan 8.300 nan 0.000 0.498 69 D N 0.370 120.884 120.400 0.189 0.000 2.117 69 D HA -0.058 4.582 4.640 0.000 0.000 0.197 69 D C 0.177 176.495 176.300 0.030 0.000 0.987 69 D CA 1.841 55.886 54.000 0.076 0.000 0.829 69 D CB 0.185 41.026 40.800 0.070 0.000 0.961 69 D HN 0.261 nan 8.370 nan 0.000 0.460 70 M N -0.179 119.428 119.600 0.011 0.000 2.470 70 M HA 0.283 4.763 4.480 0.000 0.000 0.285 70 M C -0.981 175.158 176.300 -0.269 0.000 1.213 70 M CA -0.904 54.280 55.300 -0.193 0.000 0.901 70 M CB 3.586 35.995 32.600 -0.318 0.000 1.718 70 M HN -0.297 nan 8.290 nan 0.000 0.469 71 V N -0.715 118.957 119.914 -0.403 0.000 2.604 71 V HA 0.775 4.896 4.120 0.000 0.000 0.305 71 V C -1.653 174.121 176.094 -0.532 0.000 1.043 71 V CA -0.510 61.597 62.300 -0.322 0.000 0.888 71 V CB 1.799 33.585 31.823 -0.061 0.000 0.995 71 V HN 0.702 nan 8.190 nan 0.000 0.429 72 F N 3.076 123.030 119.950 0.008 0.000 2.477 72 F HA 0.831 5.358 4.527 0.000 0.000 0.335 72 F C 1.045 176.842 175.800 -0.005 0.000 1.130 72 F CA -0.143 57.862 58.000 0.007 0.000 0.948 72 F CB 1.937 40.942 39.000 0.008 0.000 1.154 72 F HN 0.919 nan 8.300 nan 0.000 0.439 73 G N 0.851 109.743 108.800 0.155 0.000 2.621 73 G HA2 0.422 4.382 3.960 0.000 0.000 0.271 73 G HA3 0.422 4.382 3.960 0.000 0.000 0.271 73 G C 0.879 175.814 174.900 0.058 0.000 1.236 73 G CA -0.199 44.946 45.100 0.076 0.000 0.958 73 G HN 0.845 nan 8.290 nan 0.000 0.512 74 A N -0.439 122.382 122.820 0.000 0.000 2.076 74 A HA -0.051 4.269 4.320 0.000 0.000 0.220 74 A C 2.500 180.077 177.584 -0.012 0.000 1.160 74 A CA 2.393 54.404 52.037 -0.043 0.000 0.653 74 A CB -0.558 18.379 19.000 -0.106 0.000 0.801 74 A HN 1.080 nan 8.150 nan 0.000 0.455 75 S N -0.851 114.863 115.700 0.023 0.000 2.489 75 S HA 0.002 4.473 4.470 0.000 0.000 0.228 75 S C 0.818 175.450 174.600 0.052 0.000 0.995 75 S CA 0.602 58.824 58.200 0.035 0.000 0.934 75 S CB -0.913 62.312 63.200 0.042 0.000 0.771 75 S HN 0.396 nan 8.310 nan 0.000 0.522 76 T N 4.274 118.874 114.554 0.076 0.000 2.822 76 T HA 0.101 4.451 4.350 0.000 0.000 0.288 76 T C 0.203 174.936 174.700 0.053 0.000 0.991 76 T CA 0.258 62.411 62.100 0.088 0.000 1.176 76 T CB 0.163 69.110 68.868 0.131 0.000 0.951 76 T HN 0.212 nan 8.240 nan 0.000 0.526 77 K N 3.002 123.427 120.400 0.042 0.000 2.090 77 K HA 0.243 4.563 4.320 0.000 0.000 0.249 77 K C 1.561 178.162 176.600 0.002 0.000 0.995 77 K CA -0.787 55.524 56.287 0.040 0.000 0.914 77 K CB 0.787 33.300 32.500 0.023 0.000 1.057 77 K HN 0.490 nan 8.250 nan 0.000 0.462 78 Q N 0.553 120.352 119.800 -0.002 0.000 2.181 78 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 78 Q C 1.854 177.819 176.000 -0.057 0.000 0.980 78 Q CA 1.260 57.024 55.803 -0.065 0.000 0.862 78 Q CB -0.285 28.369 28.738 -0.140 0.000 0.905 78 Q HN 0.521 nan 8.270 nan 0.000 0.429 79 I N 1.697 122.239 120.570 -0.047 0.000 2.315 79 I HA -0.227 3.943 4.170 0.000 0.000 0.248 79 I C 1.282 177.414 176.117 0.025 0.000 1.117 79 I CA 1.350 62.642 61.300 -0.014 0.000 1.404 79 I CB -0.158 37.818 38.000 -0.041 0.000 1.071 79 I HN 0.011 nan 8.210 nan 0.000 0.419 80 D N 0.089 120.487 120.400 -0.003 0.000 2.104 80 D HA -0.171 4.469 4.640 0.000 0.000 0.194 80 D C 2.413 178.662 176.300 -0.085 0.000 0.994 80 D CA 1.629 55.633 54.000 0.006 0.000 0.830 80 D CB -0.597 40.227 40.800 0.040 0.000 0.959 80 D HN 0.291 nan 8.370 nan 0.000 0.452 81 V N 0.533 120.306 119.914 -0.235 0.000 2.295 81 V HA -0.270 3.850 4.120 0.000 0.000 0.246 81 V C 2.244 178.247 176.094 -0.152 0.000 1.049 81 V CA 1.459 63.519 62.300 -0.401 0.000 1.024 81 V CB -0.676 30.912 31.823 -0.391 0.000 0.648 81 V HN 0.173 nan 8.190 nan 0.000 0.447 82 Y N 1.102 121.316 120.300 -0.144 0.000 2.145 82 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 82 Y C 2.769 178.640 175.900 -0.048 0.000 1.145 82 Y CA 1.898 59.945 58.100 -0.088 0.000 1.148 82 Y CB -0.148 38.263 38.460 -0.082 0.000 0.981 82 Y HN 0.064 nan 8.280 nan 0.000 0.507 83 R N -0.610 119.904 120.500 0.024 0.000 2.096 83 R HA -0.128 4.213 4.340 0.000 0.000 0.235 83 R C 2.397 178.665 176.300 -0.052 0.000 1.127 83 R CA 1.630 57.722 56.100 -0.013 0.000 0.968 83 R CB -0.304 30.037 30.300 0.068 0.000 0.861 83 R HN 0.264 nan 8.270 nan 0.000 0.440 84 S N -0.166 115.533 115.700 -0.002 0.000 2.371 84 S HA -0.069 4.401 4.470 0.000 0.000 0.221 84 S C 2.023 176.647 174.600 0.040 0.000 1.036 84 S CA 1.186 59.431 58.200 0.075 0.000 0.965 84 S CB 0.176 63.536 63.200 0.267 0.000 0.845 84 S HN 0.350 nan 8.310 nan 0.000 0.475 85 V N -0.239 119.672 119.914 -0.004 0.000 2.788 85 V HA 0.186 4.306 4.120 0.000 0.000 0.241 85 V C 1.783 177.802 176.094 -0.126 0.000 1.083 85 V CA 0.587 62.878 62.300 -0.015 0.000 1.103 85 V CB -0.483 31.373 31.823 0.056 0.000 0.800 85 V HN 0.289 nan 8.190 nan 0.000 0.476 86 V N -0.382 119.373 119.914 -0.265 0.000 2.446 86 V HA -0.135 3.986 4.120 0.000 0.000 0.244 86 V C 2.817 178.626 176.094 -0.474 0.000 1.039 86 V CA 1.797 63.875 62.300 -0.369 0.000 1.045 86 V CB -0.710 30.847 31.823 -0.443 0.000 0.681 86 V HN 0.702 nan 8.190 nan 0.000 0.459 87 C N 1.623 120.541 119.300 -0.635 0.000 2.398 87 C HA -0.086 4.374 4.460 0.000 0.000 0.276 87 C C 0.833 175.707 174.990 -0.192 0.000 1.222 87 C CA 2.042 60.805 59.018 -0.425 0.000 1.746 87 C CB -1.475 26.084 27.740 -0.300 0.000 2.039 87 C HN 0.497 nan 8.230 nan 0.000 0.470 88 P HA -0.050 nan 4.420 nan 0.000 0.219 88 P C 1.555 178.810 177.300 -0.075 0.000 1.150 88 P CA 1.527 64.578 63.100 -0.083 0.000 0.814 88 P CB -0.270 31.393 31.700 -0.061 0.000 0.787 89 I N -0.742 119.774 120.570 -0.090 0.000 2.252 89 I HA -0.217 3.954 4.170 0.000 0.000 0.245 89 I C 2.477 178.566 176.117 -0.047 0.000 1.102 89 I CA 0.941 62.203 61.300 -0.063 0.000 1.385 89 I CB -0.630 37.334 38.000 -0.060 0.000 1.064 89 I HN -0.110 nan 8.210 nan 0.000 0.414 90 L N 0.680 121.862 121.223 -0.067 0.000 2.083 90 L HA -0.240 4.100 4.340 0.000 0.000 0.209 90 L C 1.941 178.794 176.870 -0.027 0.000 1.083 90 L CA 1.950 56.768 54.840 -0.037 0.000 0.752 90 L CB -0.722 41.322 42.059 -0.025 0.000 0.899 90 L HN 0.190 nan 8.230 nan 0.000 0.433 91 D N -0.360 120.021 120.400 -0.032 0.000 2.144 91 D HA -0.194 4.447 4.640 0.000 0.000 0.199 91 D C 2.066 178.378 176.300 0.020 0.000 0.984 91 D CA 1.247 55.238 54.000 -0.014 0.000 0.834 91 D CB 0.061 40.850 40.800 -0.018 0.000 0.955 91 D HN 0.532 nan 8.370 nan 0.000 0.465 92 E N 0.158 120.376 120.200 0.029 0.000 2.107 92 E HA -0.083 4.267 4.350 0.000 0.000 0.191 92 E C 2.306 179.012 176.600 0.176 0.000 0.982 92 E CA 0.289 56.754 56.400 0.108 0.000 0.809 92 E CB 0.265 29.969 29.700 0.007 0.000 0.756 92 E HN 0.101 nan 8.360 nan 0.000 0.459 93 V N 1.358 121.318 119.914 0.076 0.000 2.295 93 V HA -0.265 3.855 4.120 0.000 0.000 0.246 93 V C 2.231 178.329 176.094 0.007 0.000 1.049 93 V CA 1.364 63.692 62.300 0.046 0.000 1.024 93 V CB -0.346 31.481 31.823 0.007 0.000 0.648 93 V HN 0.193 nan 8.190 nan 0.000 0.447 94 I N -0.571 119.990 120.570 -0.014 0.000 2.335 94 I HA -0.251 3.919 4.170 0.000 0.000 0.251 94 I C 2.304 178.402 176.117 -0.032 0.000 1.129 94 I CA 1.684 62.955 61.300 -0.048 0.000 1.402 94 I CB -0.511 37.447 38.000 -0.069 0.000 1.069 94 I HN 0.242 nan 8.210 nan 0.000 0.424 95 M N -0.718 118.891 119.600 0.016 0.000 2.549 95 M HA 0.049 4.529 4.480 0.000 0.000 0.260 95 M C 1.336 177.547 176.300 -0.147 0.000 1.076 95 M CA 1.141 56.442 55.300 0.001 0.000 1.090 95 M CB -0.203 32.483 32.600 0.143 0.000 1.418 95 M HN 0.448 nan 8.290 nan 0.000 0.486 96 G N -0.411 108.301 108.800 -0.146 0.000 2.151 96 G HA2 -0.196 3.764 3.960 0.000 0.000 0.156 96 G HA3 -0.196 3.764 3.960 0.000 0.000 0.156 96 G C -0.571 174.133 174.900 -0.327 0.000 1.017 96 G CA -0.776 44.181 45.100 -0.238 0.000 0.686 96 G HN 0.348 nan 8.290 nan 0.000 0.503 97 Y N 0.540 120.819 120.300 -0.036 0.000 2.453 97 Y HA 0.613 5.163 4.550 0.000 0.000 0.326 97 Y C 0.647 176.524 175.900 -0.038 0.000 1.186 97 Y CA -1.142 56.938 58.100 -0.032 0.000 1.200 97 Y CB 0.985 39.429 38.460 -0.027 0.000 1.247 97 Y HN 0.069 nan 8.280 nan 0.000 0.482 98 N N 1.048 119.839 118.700 0.151 0.000 2.455 98 N HA 0.396 5.137 4.740 0.000 0.000 0.280 98 N C -1.274 174.271 175.510 0.059 0.000 1.055 98 N CA -0.110 52.978 53.050 0.064 0.000 0.961 98 N CB 1.124 39.629 38.487 0.030 0.000 1.121 98 N HN 0.474 nan 8.380 nan 0.000 0.476 99 C N 0.437 119.752 119.300 0.024 0.000 2.779 99 C HA 0.696 5.156 4.460 0.000 0.000 0.314 99 C C 0.200 175.173 174.990 -0.030 0.000 1.231 99 C CA -0.556 58.463 59.018 0.001 0.000 1.652 99 C CB 1.964 29.703 27.740 -0.001 0.000 2.198 99 C HN 0.583 nan 8.230 nan 0.000 0.483 100 T N 1.977 116.501 114.554 -0.050 0.000 2.921 100 T HA 0.608 4.959 4.350 0.000 0.000 0.297 100 T C -0.965 173.663 174.700 -0.121 0.000 1.013 100 T CA -0.122 61.897 62.100 -0.136 0.000 0.990 100 T CB 0.803 69.550 68.868 -0.203 0.000 1.023 100 T HN 0.459 nan 8.240 nan 0.000 0.447 101 I N 3.298 123.777 120.570 -0.152 0.000 2.382 101 I HA 0.464 4.634 4.170 0.000 0.000 0.286 101 I C -0.859 175.185 176.117 -0.122 0.000 1.002 101 I CA -0.710 60.550 61.300 -0.067 0.000 1.135 101 I CB 1.107 39.100 38.000 -0.012 0.000 1.288 101 I HN 0.479 nan 8.210 nan 0.000 0.448 102 F N 4.401 124.399 119.950 0.078 0.000 2.385 102 F HA 0.644 5.171 4.527 0.000 0.000 0.336 102 F C 0.676 176.540 175.800 0.106 0.000 1.100 102 F CA -0.435 57.627 58.000 0.104 0.000 1.116 102 F CB 1.484 40.559 39.000 0.126 0.000 1.166 102 F HN 0.423 nan 8.300 nan 0.000 0.511 103 A N 4.024 127.024 122.820 0.300 0.000 2.288 103 A HA 0.585 4.905 4.320 0.000 0.000 0.320 103 A C -1.849 175.882 177.584 0.245 0.000 1.217 103 A CA -0.485 51.682 52.037 0.217 0.000 0.840 103 A CB 0.275 19.348 19.000 0.122 0.000 1.179 103 A HN 0.737 nan 8.150 nan 0.000 0.504 104 Y N 1.683 122.021 120.300 0.062 0.000 2.425 104 Y HA 0.633 5.184 4.550 0.001 0.000 0.344 104 Y C 0.238 176.100 175.900 -0.063 0.000 0.969 104 Y CA 0.529 58.620 58.100 -0.014 0.000 1.052 104 Y CB 1.981 40.413 38.460 -0.045 0.000 1.215 104 Y HN 1.349 nan 8.280 nan 0.000 0.451 105 G N 4.180 112.555 108.800 -0.707 0.000 2.352 105 G HA2 0.058 4.018 3.960 0.000 0.000 0.302 105 G HA3 0.058 4.018 3.960 0.000 0.000 0.302 105 G C -1.905 172.754 174.900 -0.401 0.000 1.370 105 G CA -1.212 43.600 45.100 -0.480 0.000 0.918 105 G HN 0.762 nan 8.290 nan 0.000 0.610 106 Q N 0.029 119.670 119.800 -0.265 0.000 2.349 106 Q HA 0.334 4.674 4.340 0.000 0.000 0.287 106 Q C 0.519 176.429 176.000 -0.150 0.000 1.044 106 Q CA 0.399 56.088 55.803 -0.190 0.000 0.918 106 Q CB 0.235 28.898 28.738 -0.125 0.000 1.242 106 Q HN 0.560 nan 8.270 nan 0.000 0.405 107 T N 2.941 117.417 114.554 -0.130 0.000 2.905 107 T HA 0.187 4.538 4.350 0.000 0.000 0.299 107 T C 0.939 175.596 174.700 -0.072 0.000 1.024 107 T CA 1.049 63.094 62.100 -0.092 0.000 1.151 107 T CB 0.144 68.965 68.868 -0.077 0.000 0.987 107 T HN 0.953 nan 8.240 nan 0.000 0.535 108 G N 2.410 111.175 108.800 -0.059 0.000 2.176 108 G HA2 -0.305 3.655 3.960 0.000 0.000 0.232 108 G HA3 -0.305 3.655 3.960 0.000 0.000 0.232 108 G C 0.876 175.736 174.900 -0.067 0.000 0.986 108 G CA 0.605 45.673 45.100 -0.053 0.000 0.643 108 G HN 0.993 nan 8.290 nan 0.000 0.522 109 T N -2.175 112.336 114.554 -0.072 0.000 3.044 109 T HA 0.475 4.825 4.350 0.000 0.000 0.250 109 T C 1.958 176.619 174.700 -0.066 0.000 1.081 109 T CA 1.431 63.483 62.100 -0.080 0.000 1.040 109 T CB 0.693 69.511 68.868 -0.084 0.000 0.962 109 T HN 2.162 nan 8.240 nan 0.000 0.506 110 G N 1.543 110.326 108.800 -0.029 0.000 2.181 110 G HA2 -0.183 3.778 3.960 0.000 0.000 0.152 110 G HA3 -0.183 3.778 3.960 0.000 0.000 0.152 110 G C 0.548 175.499 174.900 0.085 0.000 1.026 110 G CA 0.110 45.236 45.100 0.043 0.000 0.699 110 G HN 0.476 nan 8.290 nan 0.000 0.497 111 K N -0.455 119.968 120.400 0.039 0.000 2.001 111 K HA -0.045 4.275 4.320 0.000 0.000 0.208 111 K C 2.587 179.222 176.600 0.059 0.000 1.048 111 K CA 1.925 58.237 56.287 0.041 0.000 0.932 111 K CB -0.249 32.255 32.500 0.006 0.000 0.715 111 K HN 0.308 nan 8.250 nan 0.000 0.437 112 T N 1.162 115.752 114.554 0.059 0.000 2.777 112 T HA -0.128 4.222 4.350 0.000 0.000 0.266 112 T C 1.501 176.243 174.700 0.069 0.000 1.040 112 T CA 0.996 63.128 62.100 0.053 0.000 1.141 112 T CB -0.363 68.534 68.868 0.048 0.000 0.868 112 T HN 0.152 nan 8.240 nan 0.000 0.444 113 F N 2.278 122.215 119.950 -0.021 0.000 2.065 113 F HA -0.237 4.290 4.527 0.000 0.000 0.298 113 F C 2.466 178.247 175.800 -0.030 0.000 1.112 113 F CA 1.749 59.735 58.000 -0.023 0.000 1.212 113 F CB -0.782 38.201 39.000 -0.027 0.000 0.975 113 F HN 0.084 nan 8.300 nan 0.000 0.476 114 T N 0.753 115.374 114.554 0.111 0.000 2.737 114 T HA -0.171 4.179 4.350 0.000 0.000 0.265 114 T C 1.982 176.643 174.700 -0.064 0.000 1.038 114 T CA 1.647 63.755 62.100 0.013 0.000 1.144 114 T CB -0.179 68.725 68.868 0.059 0.000 0.866 114 T HN 0.136 nan 8.240 nan 0.000 0.434 115 M N 0.983 120.562 119.600 -0.035 0.000 2.200 115 M HA 0.083 4.563 4.480 0.000 0.000 0.265 115 M C 1.912 178.149 176.300 -0.106 0.000 1.066 115 M CA 1.469 56.738 55.300 -0.051 0.000 1.127 115 M CB -0.827 31.766 32.600 -0.013 0.000 1.379 115 M HN 0.374 nan 8.290 nan 0.000 0.420 116 E N -0.905 119.225 120.200 -0.116 0.000 2.306 116 E HA 0.351 4.701 4.350 0.000 0.000 0.201 116 E C 0.994 177.487 176.600 -0.178 0.000 0.874 116 E CA 0.354 56.673 56.400 -0.135 0.000 0.972 116 E CB 0.490 30.139 29.700 -0.084 0.000 0.957 116 E HN 0.454 nan 8.360 nan 0.000 0.492 117 G N 1.523 110.159 108.800 -0.274 0.000 2.693 117 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 117 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 117 G C -0.527 174.241 174.900 -0.219 0.000 1.354 117 G CA -0.047 44.785 45.100 -0.447 0.000 0.873 117 G HN 0.201 nan 8.290 nan 0.000 0.562 118 E N -0.838 119.250 120.200 -0.187 0.000 2.456 118 E HA 0.637 4.987 4.350 0.000 0.000 0.276 118 E C -0.422 176.191 176.600 0.023 0.000 0.981 118 E CA -1.182 55.211 56.400 -0.012 0.000 0.814 118 E CB 1.130 30.881 29.700 0.085 0.000 1.382 118 E HN 0.440 nan 8.360 nan 0.000 0.459 119 R N 0.592 121.139 120.500 0.077 0.000 2.312 119 R HA 0.404 4.744 4.340 0.000 0.000 0.311 119 R C -0.496 175.867 176.300 0.104 0.000 1.004 119 R CA -0.545 55.611 56.100 0.094 0.000 0.902 119 R CB 1.250 31.621 30.300 0.118 0.000 1.073 119 R HN 0.388 nan 8.270 nan 0.000 0.457 120 S N 4.769 120.548 115.700 0.131 0.000 2.552 120 S HA 0.094 4.565 4.470 0.000 0.000 0.289 120 S C -1.796 172.871 174.600 0.111 0.000 1.304 120 S CA -0.643 57.653 58.200 0.160 0.000 1.063 120 S CB 0.248 63.633 63.200 0.310 0.000 0.848 120 S HN 0.374 nan 8.310 nan 0.000 0.499 121 P HA 0.102 nan 4.420 nan 0.000 0.268 121 P C 0.093 177.408 177.300 0.025 0.000 1.208 121 P CA 0.086 63.218 63.100 0.053 0.000 0.777 121 P CB 0.127 31.855 31.700 0.046 0.000 0.875 122 N N 0.646 119.356 118.700 0.017 0.000 2.782 122 N HA -0.193 4.548 4.740 0.000 0.000 0.251 122 N C -0.636 174.863 175.510 -0.020 0.000 1.101 122 N CA 1.272 54.320 53.050 -0.004 0.000 0.764 122 N CB -1.595 36.882 38.487 -0.017 0.000 1.122 122 N HN 0.635 nan 8.380 nan 0.000 0.561 123 E N -1.511 118.687 120.200 -0.004 0.000 2.297 123 E HA -0.335 4.015 4.350 0.000 0.000 0.228 123 E C 0.576 177.132 176.600 -0.074 0.000 1.213 123 E CA 0.901 57.293 56.400 -0.013 0.000 0.712 123 E CB -1.069 28.629 29.700 -0.003 0.000 1.202 123 E HN 0.735 nan 8.360 nan 0.000 0.376 124 E N -0.428 119.693 120.200 -0.131 0.000 2.107 124 E HA -0.090 4.260 4.350 0.000 0.000 0.191 124 E C 0.039 176.336 176.600 -0.506 0.000 0.982 124 E CA 0.980 57.161 56.400 -0.365 0.000 0.809 124 E CB 0.336 29.733 29.700 -0.505 0.000 0.756 124 E HN 0.398 nan 8.360 nan 0.000 0.459 125 Y N -0.011 120.263 120.300 -0.043 0.000 2.524 125 Y HA 0.220 4.770 4.550 0.000 0.000 0.344 125 Y C 0.267 176.112 175.900 -0.090 0.000 1.012 125 Y CA -1.107 56.948 58.100 -0.075 0.000 1.068 125 Y CB 1.742 40.150 38.460 -0.088 0.000 1.249 125 Y HN -0.139 nan 8.280 nan 0.000 0.468 126 T N -0.888 113.688 114.554 0.036 0.000 2.900 126 T HA -0.061 4.289 4.350 0.000 0.000 0.307 126 T C 1.184 175.785 174.700 -0.166 0.000 1.065 126 T CA -0.601 61.451 62.100 -0.080 0.000 1.105 126 T CB 0.545 69.314 68.868 -0.164 0.000 0.979 126 T HN 0.943 nan 8.240 nan 0.000 0.544 127 W N 3.164 124.289 121.300 -0.293 0.000 2.342 127 W HA -0.174 4.486 4.660 0.001 0.000 0.297 127 W C 1.395 177.758 176.519 -0.261 0.000 1.213 127 W CA 1.519 58.632 57.345 -0.386 0.000 1.251 127 W CB -0.847 28.116 29.460 -0.829 0.000 1.136 127 W HN 0.928 nan 8.180 nan 0.000 0.526 128 E N 0.874 120.219 120.200 -1.426 0.000 2.204 128 E HA -0.186 4.164 4.350 0.000 0.000 0.194 128 E C 1.250 177.387 176.600 -0.771 0.000 0.989 128 E CA 1.354 56.912 56.400 -1.404 0.000 0.824 128 E CB -0.692 28.096 29.700 -1.520 0.000 0.756 128 E HN 0.484 nan 8.360 nan 0.000 0.477 129 E N 0.879 120.770 120.200 -0.514 0.000 2.481 129 E HA 0.024 4.374 4.350 0.000 0.000 0.198 129 E C -0.154 176.194 176.600 -0.420 0.000 1.027 129 E CA -0.254 55.923 56.400 -0.371 0.000 0.900 129 E CB 0.312 29.893 29.700 -0.198 0.000 0.993 129 E HN 0.119 nan 8.360 nan 0.000 0.482 130 D N 2.146 122.339 120.400 -0.346 0.000 2.358 130 D HA 0.003 4.644 4.640 0.000 0.000 0.258 130 D C -1.425 174.642 176.300 -0.389 0.000 1.223 130 D CA -1.908 51.879 54.000 -0.355 0.000 0.886 130 D CB 1.277 42.017 40.800 -0.101 0.000 1.120 130 D HN -0.011 nan 8.370 nan 0.000 0.482 131 P HA -0.036 nan 4.420 nan 0.000 0.237 131 P C 1.242 178.423 177.300 -0.199 0.000 1.178 131 P CA 0.395 63.297 63.100 -0.330 0.000 0.766 131 P CB 0.369 31.869 31.700 -0.334 0.000 0.876 132 L N -1.171 119.952 121.223 -0.167 0.000 2.592 132 L HA 0.234 4.574 4.340 0.000 0.000 0.227 132 L C 1.295 178.001 176.870 -0.274 0.000 1.127 132 L CA -0.432 54.314 54.840 -0.156 0.000 0.884 132 L CB -0.497 41.547 42.059 -0.026 0.000 1.065 132 L HN -0.130 nan 8.230 nan 0.000 0.457 133 A N 0.506 123.198 122.820 -0.212 0.000 2.498 133 A HA 0.447 4.767 4.320 0.000 0.000 0.239 133 A C 0.770 178.206 177.584 -0.246 0.000 1.068 133 A CA 0.552 52.478 52.037 -0.184 0.000 0.766 133 A CB 0.123 19.044 19.000 -0.131 0.000 1.003 133 A HN 0.281 nan 8.150 nan 0.000 0.497 134 G N -0.091 108.573 108.800 -0.227 0.000 2.736 134 G HA2 0.446 4.406 3.960 0.000 0.000 0.229 134 G HA3 0.446 4.406 3.960 0.000 0.000 0.229 134 G C 0.904 175.724 174.900 -0.133 0.000 1.380 134 G CA -0.293 44.673 45.100 -0.223 0.000 1.040 134 G HN 0.606 nan 8.290 nan 0.000 0.568 135 I N -0.203 120.316 120.570 -0.086 0.000 2.179 135 I HA -0.129 4.041 4.170 0.000 0.000 0.242 135 I C 2.658 178.751 176.117 -0.041 0.000 1.088 135 I CA 1.004 62.304 61.300 0.001 0.000 1.357 135 I CB -0.211 37.795 38.000 0.009 0.000 1.051 135 I HN 0.327 nan 8.210 nan 0.000 0.409 136 I N 0.926 121.403 120.570 -0.155 0.000 2.142 136 I HA -0.198 3.972 4.170 0.000 0.000 0.240 136 I C -0.340 175.670 176.117 -0.178 0.000 1.078 136 I CA 1.661 62.780 61.300 -0.302 0.000 1.343 136 I CB -1.664 35.961 38.000 -0.625 0.000 1.046 136 I HN 0.192 nan 8.210 nan 0.000 0.405 137 P HA -0.114 nan 4.420 nan 0.000 0.217 137 P C 1.485 178.868 177.300 0.138 0.000 1.151 137 P CA 1.469 64.618 63.100 0.083 0.000 0.828 137 P CB -0.170 31.631 31.700 0.167 0.000 0.788 138 R N -0.608 119.860 120.500 -0.052 0.000 2.091 138 R HA -0.066 4.275 4.340 0.000 0.000 0.238 138 R C 2.354 178.564 176.300 -0.150 0.000 1.136 138 R CA 1.979 57.918 56.100 -0.268 0.000 0.959 138 R CB -1.237 28.670 30.300 -0.656 0.000 0.856 138 R HN 0.208 nan 8.270 nan 0.000 0.437 139 T N 1.632 116.208 114.554 0.036 0.000 2.674 139 T HA -0.096 4.254 4.350 0.000 0.000 0.265 139 T C 1.920 176.707 174.700 0.146 0.000 1.039 139 T CA 1.117 63.326 62.100 0.182 0.000 1.150 139 T CB -0.227 68.738 68.868 0.160 0.000 0.864 139 T HN 0.112 nan 8.240 nan 0.000 0.427 140 L N 0.460 121.778 121.223 0.159 0.000 2.013 140 L HA -0.199 4.142 4.340 0.000 0.000 0.212 140 L C 2.712 179.798 176.870 0.360 0.000 1.073 140 L CA 1.647 56.625 54.840 0.229 0.000 0.753 140 L CB -0.728 41.499 42.059 0.280 0.000 0.890 140 L HN 0.432 nan 8.230 nan 0.000 0.432 141 H N -0.254 119.000 119.070 0.306 0.000 2.423 141 H HA -0.121 4.435 4.556 0.000 0.000 0.297 141 H C 2.088 177.539 175.328 0.205 0.000 1.075 141 H CA 1.260 57.500 56.048 0.320 0.000 1.342 141 H CB 0.389 30.244 29.762 0.154 0.000 1.395 141 H HN 0.360 nan 8.280 nan 0.000 0.530 142 Q N 0.383 120.322 119.800 0.232 0.000 2.212 142 Q HA 0.011 4.352 4.340 0.000 0.000 0.199 142 Q C 2.756 178.782 176.000 0.042 0.000 0.950 142 Q CA 0.267 56.161 55.803 0.153 0.000 0.863 142 Q CB 0.105 28.959 28.738 0.193 0.000 0.944 142 Q HN 0.544 nan 8.270 nan 0.000 0.465 143 I N 0.176 120.724 120.570 -0.036 0.000 2.194 143 I HA -0.298 3.872 4.170 0.000 0.000 0.246 143 I C 1.734 177.646 176.117 -0.341 0.000 1.093 143 I CA 1.361 62.512 61.300 -0.249 0.000 1.355 143 I CB -0.314 37.461 38.000 -0.374 0.000 1.046 143 I HN 0.067 nan 8.210 nan 0.000 0.413 144 F N 0.575 120.515 119.950 -0.017 0.000 2.234 144 F HA -0.158 4.369 4.527 0.000 0.000 0.299 144 F C 2.500 178.291 175.800 -0.015 0.000 1.087 144 F CA 1.226 59.260 58.000 0.058 0.000 1.340 144 F CB -0.454 38.597 39.000 0.085 0.000 1.031 144 F HN 0.023 nan 8.300 nan 0.000 0.500 145 E N 0.513 120.771 120.200 0.096 0.000 2.033 145 E HA -0.107 4.243 4.350 0.000 0.000 0.189 145 E C 2.097 178.706 176.600 0.015 0.000 0.979 145 E CA 1.133 57.561 56.400 0.046 0.000 0.802 145 E CB -0.054 29.671 29.700 0.041 0.000 0.763 145 E HN 0.147 nan 8.360 nan 0.000 0.449 146 K N -0.202 120.182 120.400 -0.028 0.000 2.063 146 K HA -0.081 4.239 4.320 0.000 0.000 0.208 146 K C 1.365 177.904 176.600 -0.103 0.000 1.048 146 K CA 1.162 57.413 56.287 -0.060 0.000 0.928 146 K CB -0.076 32.374 32.500 -0.083 0.000 0.713 146 K HN 0.197 nan 8.250 nan 0.000 0.442 147 L N 0.454 121.552 121.223 -0.208 0.000 2.685 147 L HA 0.057 4.397 4.340 0.000 0.000 0.233 147 L C 1.736 178.614 176.870 0.014 0.000 1.173 147 L CA -0.080 54.608 54.840 -0.253 0.000 0.961 147 L CB 0.084 41.640 42.059 -0.839 0.000 1.217 147 L HN 0.113 nan 8.230 nan 0.000 0.478 148 T N 1.056 115.654 114.554 0.074 0.000 2.746 148 T HA -0.137 4.213 4.350 0.000 0.000 0.267 148 T C 0.814 175.595 174.700 0.135 0.000 1.039 148 T CA 2.021 64.214 62.100 0.155 0.000 1.142 148 T CB -0.002 68.933 68.868 0.112 0.000 0.866 148 T HN 0.636 nan 8.240 nan 0.000 0.444 149 D N -0.080 120.372 120.400 0.087 0.000 2.996 149 D HA 0.097 4.737 4.640 0.000 0.000 0.343 149 D C -0.106 176.226 176.300 0.053 0.000 1.574 149 D CA -0.613 53.431 54.000 0.074 0.000 0.773 149 D CB -0.995 39.840 40.800 0.059 0.000 1.241 149 D HN 0.348 nan 8.370 nan 0.000 0.469 150 N N -0.194 118.534 118.700 0.048 0.000 2.443 150 N HA 0.312 5.052 4.740 0.000 0.000 0.294 150 N C 1.406 176.944 175.510 0.046 0.000 1.289 150 N CA 0.050 53.120 53.050 0.033 0.000 0.966 150 N CB -0.256 38.239 38.487 0.012 0.000 1.122 150 N HN -0.014 nan 8.380 nan 0.000 0.569 151 G N -2.026 106.796 108.800 0.036 0.000 3.124 151 G HA2 0.069 4.029 3.960 0.000 0.000 0.212 151 G HA3 0.069 4.029 3.960 0.000 0.000 0.212 151 G C -0.463 174.472 174.900 0.057 0.000 1.181 151 G CA 0.084 45.209 45.100 0.042 0.000 0.803 151 G HN 0.579 nan 8.290 nan 0.000 0.529 152 T N 1.307 115.905 114.554 0.074 0.000 2.770 152 T HA 0.352 4.702 4.350 0.000 0.000 0.297 152 T C -0.156 174.668 174.700 0.207 0.000 0.997 152 T CA -0.361 61.800 62.100 0.102 0.000 0.949 152 T CB 1.829 70.729 68.868 0.053 0.000 0.941 152 T HN 0.280 nan 8.240 nan 0.000 0.457 153 E N 2.559 122.867 120.200 0.181 0.000 2.366 153 E HA 0.559 4.909 4.350 0.000 0.000 0.266 153 E C -0.431 176.351 176.600 0.302 0.000 1.051 153 E CA -0.392 56.129 56.400 0.201 0.000 0.884 153 E CB 0.686 30.442 29.700 0.094 0.000 1.006 153 E HN 0.659 nan 8.360 nan 0.000 0.417 154 F N -1.083 118.899 119.950 0.052 0.000 2.741 154 F HA 0.594 5.121 4.527 0.000 0.000 0.311 154 F C -1.153 174.692 175.800 0.075 0.000 1.149 154 F CA -0.970 57.062 58.000 0.054 0.000 0.930 154 F CB 1.103 40.114 39.000 0.018 0.000 1.312 154 F HN 0.351 nan 8.300 nan 0.000 0.450 155 S N 0.940 116.706 115.700 0.109 0.000 2.595 155 S HA 0.896 5.366 4.470 0.000 0.000 0.281 155 S C -1.864 172.840 174.600 0.174 0.000 1.117 155 S CA -0.732 57.475 58.200 0.012 0.000 0.873 155 S CB 1.778 64.989 63.200 0.018 0.000 1.108 155 S HN 0.953 nan 8.310 nan 0.000 0.477 156 V N 1.768 121.752 119.914 0.117 0.000 2.540 156 V HA 0.609 4.729 4.120 0.000 0.000 0.302 156 V C -0.460 175.669 176.094 0.058 0.000 1.035 156 V CA -0.615 61.746 62.300 0.101 0.000 0.873 156 V CB 1.521 33.379 31.823 0.059 0.000 0.992 156 V HN 0.934 nan 8.190 nan 0.000 0.428 157 K N 2.886 123.314 120.400 0.048 0.000 2.375 157 K HA 0.856 5.176 4.320 0.000 0.000 0.249 157 K C -1.170 175.419 176.600 -0.018 0.000 0.942 157 K CA -0.792 55.500 56.287 0.010 0.000 0.806 157 K CB 2.786 35.301 32.500 0.025 0.000 1.227 157 K HN 0.616 nan 8.250 nan 0.000 0.430 158 V N -1.395 118.477 119.914 -0.069 0.000 2.823 158 V HA 0.798 4.918 4.120 0.000 0.000 0.312 158 V C -0.627 175.311 176.094 -0.259 0.000 1.072 158 V CA -0.656 61.526 62.300 -0.196 0.000 0.937 158 V CB 1.675 33.352 31.823 -0.243 0.000 1.013 158 V HN 0.884 nan 8.190 nan 0.000 0.430 159 S N 3.513 118.988 115.700 -0.375 0.000 2.595 159 S HA 0.893 5.363 4.470 0.000 0.000 0.281 159 S C -1.230 173.114 174.600 -0.427 0.000 1.117 159 S CA -0.779 57.242 58.200 -0.297 0.000 0.873 159 S CB 1.933 65.040 63.200 -0.155 0.000 1.108 159 S HN 1.703 nan 8.310 nan 0.000 0.477 160 L N 2.186 123.260 121.223 -0.248 0.000 2.471 160 L HA 0.601 4.941 4.340 0.000 0.000 0.263 160 L C -1.529 175.336 176.870 -0.009 0.000 0.985 160 L CA -0.585 54.166 54.840 -0.149 0.000 0.868 160 L CB 1.256 43.260 42.059 -0.092 0.000 1.203 160 L HN 0.911 nan 8.230 nan 0.000 0.429 161 L N 4.209 125.447 121.223 0.025 0.000 2.317 161 L HA 0.662 5.003 4.340 0.000 0.000 0.281 161 L C -0.864 176.088 176.870 0.137 0.000 1.024 161 L CA -0.267 54.617 54.840 0.074 0.000 0.810 161 L CB 1.665 43.749 42.059 0.042 0.000 1.240 161 L HN 0.686 nan 8.230 nan 0.000 0.427 162 E N 5.346 125.675 120.200 0.216 0.000 2.317 162 E HA 0.497 4.847 4.350 0.000 0.000 0.270 162 E C -1.361 175.458 176.600 0.365 0.000 0.885 162 E CA -0.762 55.809 56.400 0.284 0.000 0.760 162 E CB 3.196 33.098 29.700 0.337 0.000 1.227 162 E HN 0.490 nan 8.360 nan 0.000 0.434 163 I N 2.201 122.972 120.570 0.335 0.000 2.410 163 I HA 0.328 4.498 4.170 0.000 0.000 0.286 163 I C -1.303 175.050 176.117 0.394 0.000 1.009 163 I CA -0.865 60.641 61.300 0.344 0.000 1.111 163 I CB 1.064 39.210 38.000 0.242 0.000 1.262 163 I HN 0.480 nan 8.210 nan 0.000 0.443 164 Y N 6.291 126.806 120.300 0.358 0.000 2.373 164 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 164 Y C 0.587 176.648 175.900 0.270 0.000 0.979 164 Y CA -0.760 57.492 58.100 0.254 0.000 1.080 164 Y CB 1.318 39.956 38.460 0.297 0.000 1.190 164 Y HN 0.706 nan 8.280 nan 0.000 0.446 165 N N 3.821 122.313 118.700 -0.346 0.000 2.727 165 N HA -0.231 4.509 4.740 0.000 0.000 0.249 165 N C -0.366 175.146 175.510 0.003 0.000 1.048 165 N CA 1.541 54.468 53.050 -0.206 0.000 0.714 165 N CB -0.554 37.820 38.487 -0.188 0.000 0.959 165 N HN 0.799 nan 8.380 nan 0.000 0.544 166 E N -2.515 117.706 120.200 0.036 0.000 3.065 166 E HA -0.261 4.089 4.350 0.000 0.000 0.277 166 E C -0.656 175.960 176.600 0.027 0.000 1.008 166 E CA 1.538 57.960 56.400 0.036 0.000 0.864 166 E CB -1.524 28.180 29.700 0.006 0.000 1.439 166 E HN 0.820 nan 8.360 nan 0.000 0.445 167 E N -0.229 120.018 120.200 0.078 0.000 2.212 167 E HA 0.493 4.844 4.350 0.000 0.000 0.270 167 E C -0.212 176.265 176.600 -0.204 0.000 0.956 167 E CA -1.037 55.313 56.400 -0.084 0.000 0.825 167 E CB 1.148 30.799 29.700 -0.081 0.000 1.167 167 E HN -0.153 nan 8.360 nan 0.000 0.400 168 L N 2.426 123.388 121.223 -0.435 0.000 2.309 168 L HA 0.490 4.830 4.340 0.000 0.000 0.282 168 L C -0.934 175.599 176.870 -0.562 0.000 1.036 168 L CA -0.134 54.524 54.840 -0.303 0.000 0.806 168 L CB 0.156 42.117 42.059 -0.163 0.000 1.220 168 L HN 0.486 nan 8.230 nan 0.000 0.429 169 F N 0.863 120.872 119.950 0.098 0.000 2.578 169 F HA 0.350 4.878 4.527 0.001 0.000 0.311 169 F C -0.129 175.708 175.800 0.062 0.000 1.094 169 F CA -0.979 57.071 58.000 0.083 0.000 0.923 169 F CB 2.037 41.110 39.000 0.121 0.000 1.230 169 F HN 0.322 nan 8.300 nan 0.000 0.450 170 D N 3.057 123.582 120.400 0.209 0.000 2.427 170 D HA 0.242 4.882 4.640 0.000 0.000 0.226 170 D C 0.141 176.499 176.300 0.097 0.000 1.076 170 D CA -0.156 53.910 54.000 0.110 0.000 0.849 170 D CB 1.094 41.929 40.800 0.058 0.000 1.052 170 D HN 0.387 nan 8.370 nan 0.000 0.515 171 L N 3.867 125.141 121.223 0.084 0.000 2.612 171 L HA 0.146 4.486 4.340 0.000 0.000 0.230 171 L C 1.416 178.295 176.870 0.015 0.000 1.140 171 L CA 0.434 55.305 54.840 0.052 0.000 0.896 171 L CB -0.173 41.932 42.059 0.076 0.000 1.065 171 L HN 0.575 nan 8.230 nan 0.000 0.447 172 L N -1.379 119.844 121.223 -0.000 0.000 2.642 172 L HA 0.123 4.463 4.340 0.000 0.000 0.233 172 L C 1.023 177.882 176.870 -0.018 0.000 1.077 172 L CA 0.028 54.855 54.840 -0.022 0.000 0.879 172 L CB 0.328 42.353 42.059 -0.056 0.000 1.151 172 L HN 0.266 nan 8.230 nan 0.000 0.495 173 N N 2.434 121.130 118.700 -0.007 0.000 2.416 173 N HA 0.022 4.762 4.740 0.000 0.000 0.271 173 N C -1.900 173.607 175.510 -0.004 0.000 1.245 173 N CA -1.027 52.021 53.050 -0.003 0.000 0.940 173 N CB 1.072 39.563 38.487 0.007 0.000 1.175 173 N HN -0.048 nan 8.380 nan 0.000 0.483 174 P HA 0.131 nan 4.420 nan 0.000 0.257 174 P C -0.189 177.106 177.300 -0.008 0.000 1.281 174 P CA 0.204 63.297 63.100 -0.012 0.000 0.826 174 P CB 0.638 32.330 31.700 -0.014 0.000 1.237 175 S N -1.461 114.237 115.700 -0.003 0.000 2.540 175 S HA 0.172 4.642 4.470 0.000 0.000 0.222 175 S C 0.612 175.213 174.600 0.002 0.000 1.008 175 S CA -0.188 58.011 58.200 -0.001 0.000 0.939 175 S CB 0.142 63.342 63.200 0.000 0.000 0.865 175 S HN 0.241 nan 8.310 nan 0.000 0.499 176 S N 1.634 117.337 115.700 0.005 0.000 2.569 176 S HA 0.640 5.110 4.470 0.000 0.000 0.280 176 S C -1.079 173.528 174.600 0.010 0.000 1.111 176 S CA -1.046 57.160 58.200 0.010 0.000 0.887 176 S CB 1.733 64.944 63.200 0.018 0.000 1.095 176 S HN 0.236 nan 8.310 nan 0.000 0.476 177 D N -0.082 120.324 120.400 0.010 0.000 2.478 177 D HA 0.358 4.998 4.640 0.000 0.000 0.269 177 D C 1.268 177.584 176.300 0.026 0.000 1.232 177 D CA -0.543 53.458 54.000 0.001 0.000 1.059 177 D CB 0.334 41.126 40.800 -0.013 0.000 1.104 177 D HN 0.680 nan 8.370 nan 0.000 0.566 178 V N -2.561 117.352 119.914 -0.003 0.000 3.633 178 V HA 0.110 4.230 4.120 0.000 0.000 0.283 178 V C 0.995 177.141 176.094 0.087 0.000 1.305 178 V CA 0.434 62.745 62.300 0.017 0.000 1.153 178 V CB -0.691 31.026 31.823 -0.177 0.000 0.950 178 V HN 0.479 nan 8.190 nan 0.000 0.432 179 S N 0.485 116.233 115.700 0.081 0.000 2.414 179 S HA 0.047 4.517 4.470 0.000 0.000 0.227 179 S C 0.737 175.449 174.600 0.187 0.000 1.022 179 S CA 0.438 58.713 58.200 0.124 0.000 0.958 179 S CB -0.236 62.998 63.200 0.057 0.000 0.797 179 S HN 0.774 nan 8.310 nan 0.000 0.493 180 E N 2.625 122.911 120.200 0.143 0.000 2.265 180 E HA 0.126 4.476 4.350 0.000 0.000 0.272 180 E C 0.311 176.947 176.600 0.060 0.000 1.067 180 E CA -0.255 56.198 56.400 0.087 0.000 0.900 180 E CB 0.409 30.143 29.700 0.056 0.000 1.017 180 E HN 0.407 nan 8.360 nan 0.000 0.431 181 R N 3.414 123.873 120.500 -0.068 0.000 2.500 181 R HA 0.473 4.813 4.340 0.000 0.000 0.277 181 R C -0.571 175.620 176.300 -0.182 0.000 1.026 181 R CA -0.700 55.217 56.100 -0.306 0.000 1.058 181 R CB 0.793 30.876 30.300 -0.362 0.000 1.078 181 R HN 0.308 nan 8.270 nan 0.000 0.509 182 L N 1.042 122.138 121.223 -0.212 0.000 2.400 182 L HA 0.376 4.716 4.340 0.000 0.000 0.264 182 L C 0.146 176.941 176.870 -0.124 0.000 1.061 182 L CA -1.057 53.717 54.840 -0.109 0.000 0.799 182 L CB 1.466 43.484 42.059 -0.069 0.000 1.240 182 L HN 0.599 nan 8.230 nan 0.000 0.461 183 Q N 1.301 121.052 119.800 -0.080 0.000 2.312 183 Q HA 0.562 4.902 4.340 0.000 0.000 0.263 183 Q C -1.011 174.833 176.000 -0.261 0.000 0.995 183 Q CA -0.365 55.322 55.803 -0.194 0.000 0.853 183 Q CB 2.872 31.539 28.738 -0.118 0.000 1.300 183 Q HN 0.471 nan 8.270 nan 0.000 0.448 184 M N 2.762 122.083 119.600 -0.465 0.000 2.436 184 M HA 0.591 5.071 4.480 0.000 0.000 0.331 184 M C -1.783 174.138 176.300 -0.632 0.000 1.135 184 M CA -0.432 54.663 55.300 -0.342 0.000 0.987 184 M CB 0.947 33.434 32.600 -0.188 0.000 1.687 184 M HN 0.604 nan 8.290 nan 0.000 0.445 185 F N 0.919 120.864 119.950 -0.009 0.000 2.613 185 F HA 0.389 4.916 4.527 0.000 0.000 0.310 185 F C -0.302 175.495 175.800 -0.006 0.000 1.085 185 F CA -1.011 56.985 58.000 -0.006 0.000 0.945 185 F CB 1.432 40.428 39.000 -0.007 0.000 1.298 185 F HN 0.451 nan 8.300 nan 0.000 0.455 186 D N 1.340 121.855 120.400 0.192 0.000 2.424 186 D HA -0.004 4.636 4.640 0.000 0.000 0.244 186 D C -0.726 175.633 176.300 0.098 0.000 1.134 186 D CA 0.439 54.503 54.000 0.107 0.000 0.881 186 D CB 1.025 41.873 40.800 0.080 0.000 1.191 186 D HN 0.388 nan 8.370 nan 0.000 0.445 187 D N 2.294 122.729 120.400 0.058 0.000 2.359 187 D HA 0.153 4.793 4.640 0.000 0.000 0.230 187 D C -1.715 174.597 176.300 0.020 0.000 1.118 187 D CA -2.125 51.897 54.000 0.037 0.000 0.844 187 D CB 1.744 42.559 40.800 0.026 0.000 1.059 187 D HN -0.030 nan 8.370 nan 0.000 0.493 188 P HA -0.081 nan 4.420 nan 0.000 0.216 188 P C 1.215 178.517 177.300 0.003 0.000 1.153 188 P CA 1.006 64.110 63.100 0.007 0.000 0.848 188 P CB 0.461 32.160 31.700 -0.001 0.000 0.787 189 R N 0.475 120.976 120.500 0.001 0.000 2.147 189 R HA -0.086 4.254 4.340 0.000 0.000 0.225 189 R C 1.197 177.497 176.300 -0.000 0.000 1.120 189 R CA 1.445 57.544 56.100 -0.001 0.000 0.891 189 R CB -1.425 28.874 30.300 -0.001 0.000 0.822 189 R HN 0.393 nan 8.270 nan 0.000 0.433 190 N N 2.683 121.383 118.700 -0.001 0.000 2.414 190 N HA 0.077 4.818 4.740 0.000 0.000 0.256 190 N C -0.991 174.516 175.510 -0.006 0.000 1.029 190 N CA -0.459 52.589 53.050 -0.004 0.000 0.948 190 N CB 1.186 39.669 38.487 -0.006 0.000 1.102 190 N HN 0.181 nan 8.380 nan 0.000 0.496 191 K N 2.292 122.688 120.400 -0.006 0.000 2.336 191 K HA -0.061 4.259 4.320 0.000 0.000 0.262 191 K C 0.553 177.138 176.600 -0.025 0.000 0.992 191 K CA -0.354 55.928 56.287 -0.009 0.000 0.927 191 K CB 0.614 33.111 32.500 -0.004 0.000 0.956 191 K HN 0.811 nan 8.250 nan 0.000 0.495 192 R N -1.219 119.261 120.500 -0.033 0.000 3.847 192 R HA -0.198 4.142 4.340 0.000 0.000 0.304 192 R C -0.445 175.814 176.300 -0.069 0.000 1.203 192 R CA 1.006 57.063 56.100 -0.072 0.000 0.835 192 R CB -2.572 27.653 30.300 -0.124 0.000 1.253 192 R HN 0.789 nan 8.270 nan 0.000 0.516 193 G N -0.060 108.720 108.800 -0.033 0.000 2.489 193 G HA2 0.687 4.648 3.960 0.000 0.000 0.327 193 G HA3 0.687 4.648 3.960 0.000 0.000 0.327 193 G C -0.221 174.679 174.900 -0.000 0.000 1.189 193 G CA -0.333 44.754 45.100 -0.021 0.000 0.962 193 G HN 0.756 nan 8.290 nan 0.000 0.486 194 V N -1.702 118.217 119.914 0.009 0.000 3.074 194 V HA 0.807 4.928 4.120 0.000 0.000 0.314 194 V C -0.660 175.465 176.094 0.052 0.000 1.117 194 V CA -1.286 61.035 62.300 0.035 0.000 1.014 194 V CB 1.874 33.711 31.823 0.023 0.000 1.057 194 V HN 0.632 nan 8.190 nan 0.000 0.438 195 I N 2.626 123.255 120.570 0.099 0.000 2.389 195 I HA 0.487 4.657 4.170 0.000 0.000 0.288 195 I C -1.028 175.179 176.117 0.150 0.000 0.999 195 I CA -0.456 60.912 61.300 0.112 0.000 1.129 195 I CB 1.777 39.845 38.000 0.113 0.000 1.288 195 I HN 0.494 nan 8.210 nan 0.000 0.444 196 I N 6.643 127.267 120.570 0.090 0.000 2.291 196 I HA 0.176 4.346 4.170 0.000 0.000 0.290 196 I C 0.500 176.675 176.117 0.095 0.000 1.050 196 I CA -0.276 61.071 61.300 0.078 0.000 1.245 196 I CB 0.576 38.593 38.000 0.028 0.000 1.405 196 I HN 0.465 nan 8.210 nan 0.000 0.478 197 K N 5.383 125.881 120.400 0.163 0.000 2.447 197 K HA 0.280 4.601 4.320 0.000 0.000 0.281 197 K C 1.212 177.857 176.600 0.076 0.000 1.031 197 K CA 0.977 57.350 56.287 0.143 0.000 1.019 197 K CB 0.168 32.826 32.500 0.264 0.000 0.918 197 K HN 0.896 nan 8.250 nan 0.000 0.476 198 G N 3.063 111.892 108.800 0.048 0.000 2.176 198 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 198 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 198 G C -0.199 174.713 174.900 0.020 0.000 0.979 198 G CA 0.143 45.261 45.100 0.030 0.000 0.641 198 G HN 0.574 nan 8.290 nan 0.000 0.530 199 L N 2.105 123.340 121.223 0.020 0.000 2.410 199 L HA 0.485 4.825 4.340 0.000 0.000 0.273 199 L C 0.384 177.253 176.870 -0.001 0.000 1.144 199 L CA -0.296 54.549 54.840 0.009 0.000 0.863 199 L CB 0.427 42.490 42.059 0.007 0.000 1.140 199 L HN 0.238 nan 8.230 nan 0.000 0.463 200 E N 4.899 125.094 120.200 -0.009 0.000 2.216 200 E HA 0.253 4.603 4.350 0.000 0.000 0.279 200 E C -0.830 175.749 176.600 -0.034 0.000 0.997 200 E CA -0.381 56.009 56.400 -0.016 0.000 0.817 200 E CB 1.218 30.910 29.700 -0.014 0.000 1.096 200 E HN 0.565 nan 8.360 nan 0.000 0.393 201 E N 2.279 122.462 120.200 -0.029 0.000 2.113 201 E HA 0.291 4.641 4.350 0.000 0.000 0.273 201 E C -0.684 175.894 176.600 -0.038 0.000 0.924 201 E CA -0.643 55.732 56.400 -0.041 0.000 0.764 201 E CB 1.150 30.838 29.700 -0.020 0.000 1.104 201 E HN 0.257 nan 8.360 nan 0.000 0.406 202 I N 2.512 123.049 120.570 -0.054 0.000 2.342 202 I HA 0.078 4.248 4.170 0.000 0.000 0.291 202 I C 0.414 176.489 176.117 -0.069 0.000 1.010 202 I CA -0.078 61.193 61.300 -0.049 0.000 1.308 202 I CB 1.484 39.458 38.000 -0.042 0.000 1.400 202 I HN 0.322 nan 8.210 nan 0.000 0.488 203 T N 5.988 120.474 114.554 -0.114 0.000 2.834 203 T HA 0.241 4.591 4.350 0.000 0.000 0.298 203 T C 0.099 174.590 174.700 -0.349 0.000 0.966 203 T CA -0.347 61.608 62.100 -0.242 0.000 1.141 203 T CB 0.351 69.013 68.868 -0.343 0.000 0.905 203 T HN 0.244 nan 8.240 nan 0.000 0.535 204 V N 5.236 125.058 119.914 -0.155 0.000 2.320 204 V HA 0.165 4.285 4.120 0.000 0.000 0.265 204 V C 0.701 176.844 176.094 0.082 0.000 1.048 204 V CA -0.461 61.850 62.300 0.018 0.000 0.865 204 V CB 0.119 32.096 31.823 0.256 0.000 1.043 204 V HN 0.945 nan 8.190 nan 0.000 0.474 205 H N 3.061 122.205 119.070 0.123 0.000 2.470 205 H HA 0.070 4.626 4.556 0.000 0.000 0.289 205 H C 0.888 176.195 175.328 -0.034 0.000 1.033 205 H CA 1.209 57.291 56.048 0.056 0.000 1.331 205 H CB 0.264 30.023 29.762 -0.005 0.000 1.414 205 H HN 0.841 nan 8.280 nan 0.000 0.545 206 N N -1.890 116.717 118.700 -0.155 0.000 3.116 206 N HA 0.032 4.773 4.740 0.000 0.000 0.244 206 N C 0.141 175.119 175.510 -0.887 0.000 1.485 206 N CA -0.915 51.702 53.050 -0.723 0.000 0.884 206 N CB 1.176 39.480 38.487 -0.305 0.000 1.415 206 N HN -0.184 nan 8.380 nan 0.000 0.524 207 K N -0.580 119.224 120.400 -0.994 0.000 2.152 207 K HA -0.162 4.158 4.320 0.000 0.000 0.206 207 K C -0.222 176.419 176.600 0.068 0.000 1.048 207 K CA 1.721 57.797 56.287 -0.352 0.000 0.933 207 K CB -0.453 31.914 32.500 -0.223 0.000 0.721 207 K HN 0.608 nan 8.250 nan 0.000 0.447 208 D N 0.570 120.974 120.400 0.006 0.000 2.378 208 D HA -0.068 4.572 4.640 0.000 0.000 0.227 208 D C 1.059 177.416 176.300 0.095 0.000 1.012 208 D CA 0.656 54.729 54.000 0.121 0.000 0.905 208 D CB 0.343 41.183 40.800 0.067 0.000 0.895 208 D HN 0.443 nan 8.370 nan 0.000 0.532 209 E N -0.538 119.690 120.200 0.047 0.000 2.431 209 E HA 0.001 4.351 4.350 0.000 0.000 0.200 209 E C 1.993 178.602 176.600 0.014 0.000 0.995 209 E CA -0.093 56.331 56.400 0.041 0.000 0.915 209 E CB 0.712 30.447 29.700 0.058 0.000 0.930 209 E HN -0.083 nan 8.360 nan 0.000 0.496 210 V N 0.859 120.784 119.914 0.019 0.000 2.233 210 V HA -0.301 3.820 4.120 0.000 0.000 0.247 210 V C 2.015 177.957 176.094 -0.252 0.000 1.050 210 V CA 2.036 64.303 62.300 -0.054 0.000 1.010 210 V CB -0.585 31.244 31.823 0.010 0.000 0.637 210 V HN 0.402 nan 8.190 nan 0.000 0.444 211 Y N 1.546 121.445 120.300 -0.669 0.000 2.145 211 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 211 Y C 2.873 178.564 175.900 -0.348 0.000 1.145 211 Y CA 2.171 59.801 58.100 -0.784 0.000 1.148 211 Y CB -0.605 37.142 38.460 -1.189 0.000 0.981 211 Y HN 0.528 nan 8.280 nan 0.000 0.507 212 Q N -0.629 119.016 119.800 -0.259 0.000 2.170 212 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 212 Q C 2.076 177.961 176.000 -0.191 0.000 0.976 212 Q CA 2.190 57.860 55.803 -0.223 0.000 0.858 212 Q CB -0.747 27.939 28.738 -0.087 0.000 0.907 212 Q HN 0.563 nan 8.270 nan 0.000 0.433 213 I N 1.040 121.527 120.570 -0.138 0.000 2.252 213 I HA -0.253 3.917 4.170 0.000 0.000 0.245 213 I C 2.279 178.343 176.117 -0.087 0.000 1.102 213 I CA 0.985 62.239 61.300 -0.076 0.000 1.385 213 I CB -0.155 37.838 38.000 -0.012 0.000 1.064 213 I HN 0.189 nan 8.210 nan 0.000 0.414 214 L N 0.037 121.167 121.223 -0.155 0.000 2.083 214 L HA -0.199 4.141 4.340 0.000 0.000 0.209 214 L C 2.448 179.180 176.870 -0.231 0.000 1.083 214 L CA 1.425 56.172 54.840 -0.155 0.000 0.752 214 L CB -0.661 41.264 42.059 -0.223 0.000 0.899 214 L HN 0.261 nan 8.230 nan 0.000 0.433 215 E N 0.189 120.155 120.200 -0.389 0.000 2.077 215 E HA -0.258 4.092 4.350 0.000 0.000 0.193 215 E C 2.130 178.625 176.600 -0.175 0.000 0.989 215 E CA 1.086 57.285 56.400 -0.335 0.000 0.800 215 E CB 0.039 29.492 29.700 -0.411 0.000 0.746 215 E HN 0.210 nan 8.360 nan 0.000 0.452 216 K N 0.328 120.644 120.400 -0.139 0.000 2.063 216 K HA -0.129 4.191 4.320 0.000 0.000 0.208 216 K C 1.950 178.514 176.600 -0.060 0.000 1.048 216 K CA 1.398 57.635 56.287 -0.084 0.000 0.928 216 K CB -0.620 31.841 32.500 -0.065 0.000 0.713 216 K HN 0.202 nan 8.250 nan 0.000 0.442 217 G N -0.092 108.680 108.800 -0.047 0.000 2.433 217 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 217 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 217 G C 1.604 176.493 174.900 -0.019 0.000 1.186 217 G CA 1.051 46.146 45.100 -0.009 0.000 0.779 217 G HN 0.415 nan 8.290 nan 0.000 0.543 218 A N 1.243 124.037 122.820 -0.043 0.000 1.883 218 A HA 0.197 4.518 4.320 0.000 0.000 0.217 218 A C 2.857 180.411 177.584 -0.049 0.000 1.186 218 A CA 2.516 54.528 52.037 -0.041 0.000 0.624 218 A CB -0.956 18.007 19.000 -0.060 0.000 0.822 218 A HN 0.896 nan 8.150 nan 0.000 0.444 219 A N -0.093 122.689 122.820 -0.063 0.000 1.892 219 A HA -0.221 4.099 4.320 0.000 0.000 0.218 219 A C 2.115 179.657 177.584 -0.071 0.000 1.188 219 A CA 1.952 53.951 52.037 -0.063 0.000 0.631 219 A CB -0.493 18.469 19.000 -0.063 0.000 0.822 219 A HN 0.559 nan 8.150 nan 0.000 0.447 220 K N -0.916 119.443 120.400 -0.069 0.000 2.211 220 K HA -0.046 4.274 4.320 0.000 0.000 0.203 220 K C 2.213 178.732 176.600 -0.135 0.000 1.050 220 K CA 0.847 57.081 56.287 -0.089 0.000 0.945 220 K CB -0.142 32.320 32.500 -0.063 0.000 0.732 220 K HN 0.363 nan 8.250 nan 0.000 0.451 221 R N 0.322 120.764 120.500 -0.097 0.000 2.092 221 R HA -0.054 4.286 4.340 0.000 0.000 0.231 221 R C 2.147 178.356 176.300 -0.151 0.000 1.119 221 R CA 1.347 57.383 56.100 -0.108 0.000 0.970 221 R CB -0.343 29.963 30.300 0.009 0.000 0.864 221 R HN 0.180 nan 8.270 nan 0.000 0.440 222 T N 0.347 114.836 114.554 -0.107 0.000 2.746 222 T HA -0.145 4.206 4.350 0.000 0.000 0.267 222 T C 2.028 176.640 174.700 -0.147 0.000 1.039 222 T CA 1.983 64.023 62.100 -0.101 0.000 1.142 222 T CB -0.363 68.465 68.868 -0.067 0.000 0.866 222 T HN 0.515 nan 8.240 nan 0.000 0.444 223 T N 1.315 115.771 114.554 -0.164 0.000 2.708 223 T HA -0.037 4.313 4.350 0.000 0.000 0.266 223 T C 2.293 176.813 174.700 -0.299 0.000 1.037 223 T CA 1.225 63.212 62.100 -0.187 0.000 1.146 223 T CB -0.738 68.037 68.868 -0.155 0.000 0.865 223 T HN 0.324 nan 8.240 nan 0.000 0.435 224 A N 2.266 124.811 122.820 -0.458 0.000 1.892 224 A HA 0.177 4.497 4.320 0.000 0.000 0.218 224 A C 2.890 180.027 177.584 -0.744 0.000 1.188 224 A CA 2.419 53.952 52.037 -0.839 0.000 0.631 224 A CB -1.548 16.564 19.000 -1.480 0.000 0.822 224 A HN 0.866 nan 8.150 nan 0.000 0.447 225 A N -0.653 121.887 122.820 -0.468 0.000 1.940 225 A HA -0.132 4.188 4.320 0.000 0.000 0.219 225 A C 2.470 179.956 177.584 -0.164 0.000 1.176 225 A CA 2.663 54.576 52.037 -0.206 0.000 0.631 225 A CB -1.376 17.576 19.000 -0.081 0.000 0.814 225 A HN 0.856 nan 8.150 nan 0.000 0.446 226 T N -2.059 112.395 114.554 -0.168 0.000 2.904 226 T HA -0.076 4.274 4.350 0.000 0.000 0.267 226 T C 1.687 176.311 174.700 -0.127 0.000 1.059 226 T CA 1.556 63.585 62.100 -0.119 0.000 1.137 226 T CB -0.292 68.518 68.868 -0.097 0.000 0.879 226 T HN 0.325 nan 8.240 nan 0.000 0.467 227 L N -0.482 120.628 121.223 -0.187 0.000 2.375 227 L HA 0.561 4.901 4.340 0.000 0.000 0.215 227 L C 0.511 177.278 176.870 -0.172 0.000 1.108 227 L CA 0.821 55.561 54.840 -0.166 0.000 0.830 227 L CB -0.219 41.727 42.059 -0.188 0.000 0.959 227 L HN 0.304 nan 8.230 nan 0.000 0.457 228 M N 0.676 120.123 119.600 -0.255 0.000 2.259 228 M HA 0.283 4.763 4.480 0.000 0.000 0.304 228 M C -0.566 175.655 176.300 -0.132 0.000 1.019 228 M CA -0.230 54.905 55.300 -0.274 0.000 0.922 228 M CB 1.637 33.820 32.600 -0.695 0.000 1.600 228 M HN 0.024 nan 8.290 nan 0.000 0.433 229 N N 2.028 120.750 118.700 0.037 0.000 2.411 229 N HA 0.187 4.928 4.740 0.000 0.000 0.261 229 N C 0.513 176.119 175.510 0.160 0.000 1.248 229 N CA 0.186 53.297 53.050 0.102 0.000 0.885 229 N CB 0.446 39.013 38.487 0.133 0.000 1.062 229 N HN 0.946 nan 8.380 nan 0.000 0.471 230 A N 1.657 124.535 122.820 0.096 0.000 2.665 230 A HA -0.283 4.037 4.320 0.000 0.000 0.301 230 A C 0.951 178.611 177.584 0.127 0.000 1.509 230 A CA 0.845 52.937 52.037 0.092 0.000 0.789 230 A CB -2.259 16.786 19.000 0.074 0.000 1.024 230 A HN 0.911 nan 8.150 nan 0.000 0.460 231 Y N 1.173 121.436 120.300 -0.061 0.000 2.193 231 Y HA -0.272 4.278 4.550 0.000 0.000 0.285 231 Y C 2.584 178.464 175.900 -0.035 0.000 1.166 231 Y CA 3.000 61.009 58.100 -0.150 0.000 1.181 231 Y CB -0.133 38.115 38.460 -0.353 0.000 0.976 231 Y HN 0.913 nan 8.280 nan 0.000 0.520 232 S N -2.205 113.504 115.700 0.015 0.000 2.461 232 S HA -0.078 4.392 4.470 0.000 0.000 0.228 232 S C 1.848 176.397 174.600 -0.084 0.000 1.005 232 S CA 1.037 59.219 58.200 -0.030 0.000 0.942 232 S CB -0.338 62.883 63.200 0.036 0.000 0.776 232 S HN 0.345 nan 8.310 nan 0.000 0.514 233 S N 1.238 116.898 115.700 -0.067 0.000 2.470 233 S HA 0.271 4.741 4.470 0.000 0.000 0.222 233 S C 1.804 176.327 174.600 -0.129 0.000 1.024 233 S CA -0.063 58.086 58.200 -0.085 0.000 0.931 233 S CB -0.008 63.161 63.200 -0.050 0.000 0.791 233 S HN 0.514 nan 8.310 nan 0.000 0.513 234 R N 1.522 121.960 120.500 -0.103 0.000 2.282 234 R HA 0.192 4.533 4.340 0.000 0.000 0.195 234 R C 0.563 176.728 176.300 -0.226 0.000 0.909 234 R CA 0.155 56.182 56.100 -0.121 0.000 1.039 234 R CB 0.279 30.585 30.300 0.011 0.000 1.015 234 R HN 0.342 nan 8.270 nan 0.000 0.513 235 S N 0.491 116.029 115.700 -0.271 0.000 2.610 235 S HA 0.239 4.709 4.470 0.000 0.000 0.273 235 S C -0.258 174.131 174.600 -0.352 0.000 1.274 235 S CA -0.702 57.312 58.200 -0.311 0.000 1.023 235 S CB 1.047 63.834 63.200 -0.688 0.000 0.962 235 S HN 0.134 nan 8.310 nan 0.000 0.523 236 H N 0.950 120.014 119.070 -0.011 0.000 2.457 236 H HA 0.571 5.127 4.556 0.001 0.000 0.335 236 H C -0.281 175.083 175.328 0.060 0.000 1.115 236 H CA -0.543 55.530 56.048 0.041 0.000 1.219 236 H CB 1.731 31.544 29.762 0.085 0.000 1.471 236 H HN 0.827 nan 8.280 nan 0.000 0.491 237 S N 1.587 117.396 115.700 0.181 0.000 2.502 237 S HA 0.467 4.938 4.470 0.000 0.000 0.304 237 S C -0.573 174.120 174.600 0.155 0.000 1.097 237 S CA -0.811 57.484 58.200 0.159 0.000 1.045 237 S CB 1.586 64.867 63.200 0.135 0.000 1.019 237 S HN 0.283 nan 8.310 nan 0.000 0.481 238 V N 4.250 124.245 119.914 0.135 0.000 2.304 238 V HA 0.404 4.524 4.120 0.000 0.000 0.278 238 V C -1.002 175.154 176.094 0.104 0.000 1.018 238 V CA -0.570 61.789 62.300 0.098 0.000 0.814 238 V CB 0.394 32.250 31.823 0.055 0.000 1.021 238 V HN 0.910 nan 8.190 nan 0.000 0.440 239 F N 4.292 124.246 119.950 0.007 0.000 2.404 239 F HA 0.497 5.024 4.527 0.000 0.000 0.359 239 F C 0.724 176.518 175.800 -0.008 0.000 1.134 239 F CA 0.134 58.138 58.000 0.006 0.000 1.160 239 F CB 0.743 39.747 39.000 0.007 0.000 1.186 239 F HN 0.419 nan 8.300 nan 0.000 0.526 240 S N 5.076 120.687 115.700 -0.148 0.000 2.489 240 S HA 0.599 5.070 4.470 0.000 0.000 0.291 240 S C -0.787 173.772 174.600 -0.069 0.000 1.151 240 S CA -0.722 57.449 58.200 -0.049 0.000 1.082 240 S CB 1.735 64.892 63.200 -0.071 0.000 1.019 240 S HN 0.566 nan 8.310 nan 0.000 0.492 241 V N 3.616 123.565 119.914 0.059 0.000 2.540 241 V HA 0.723 4.844 4.120 0.000 0.000 0.302 241 V C -0.793 175.303 176.094 0.003 0.000 1.035 241 V CA -0.101 62.234 62.300 0.059 0.000 0.873 241 V CB 1.816 33.738 31.823 0.166 0.000 0.992 241 V HN 0.843 nan 8.190 nan 0.000 0.428 242 T N 8.338 122.879 114.554 -0.022 0.000 2.792 242 T HA 0.613 4.963 4.350 0.000 0.000 0.280 242 T C -0.373 174.285 174.700 -0.069 0.000 0.990 242 T CA -0.076 61.977 62.100 -0.077 0.000 0.960 242 T CB 0.979 69.787 68.868 -0.100 0.000 0.939 242 T HN 0.610 nan 8.240 nan 0.000 0.439 243 I N 3.379 123.886 120.570 -0.105 0.000 2.354 243 I HA 0.308 4.478 4.170 0.000 0.000 0.286 243 I C -0.155 175.908 176.117 -0.089 0.000 1.007 243 I CA -0.811 60.467 61.300 -0.035 0.000 1.167 243 I CB 0.739 38.712 38.000 -0.044 0.000 1.320 243 I HN 0.609 nan 8.210 nan 0.000 0.458 244 H N 6.708 125.819 119.070 0.069 0.000 2.620 244 H HA 0.539 5.095 4.556 0.000 0.000 0.313 244 H C -0.421 174.965 175.328 0.096 0.000 1.075 244 H CA 0.155 56.237 56.048 0.056 0.000 1.397 244 H CB 1.004 30.789 29.762 0.039 0.000 1.446 244 H HN 0.462 nan 8.280 nan 0.000 0.493 245 M N 2.850 122.550 119.600 0.167 0.000 2.457 245 M HA 0.342 4.822 4.480 0.000 0.000 0.300 245 M C -0.890 175.470 176.300 0.100 0.000 1.141 245 M CA -0.672 54.709 55.300 0.136 0.000 0.901 245 M CB 2.412 35.051 32.600 0.065 0.000 1.687 245 M HN 0.443 nan 8.290 nan 0.000 0.449 246 K N 2.580 123.039 120.400 0.098 0.000 2.565 246 K HA 0.461 4.781 4.320 0.000 0.000 0.249 246 K C -1.625 175.011 176.600 0.059 0.000 0.958 246 K CA -0.404 55.923 56.287 0.065 0.000 0.806 246 K CB 1.830 34.365 32.500 0.059 0.000 1.194 246 K HN 0.715 nan 8.250 nan 0.000 0.434 247 E N 1.499 121.722 120.200 0.039 0.000 2.202 247 E HA 0.263 4.614 4.350 0.000 0.000 0.272 247 E C -0.855 175.761 176.600 0.026 0.000 0.951 247 E CA -0.873 55.547 56.400 0.033 0.000 0.813 247 E CB 2.231 31.944 29.700 0.022 0.000 1.151 247 E HN 0.428 nan 8.360 nan 0.000 0.398 248 T N 0.972 115.541 114.554 0.025 0.000 2.952 248 T HA 0.492 4.842 4.350 0.000 0.000 0.286 248 T C -0.618 174.091 174.700 0.015 0.000 1.024 248 T CA 0.505 62.617 62.100 0.019 0.000 1.029 248 T CB 0.749 69.629 68.868 0.020 0.000 1.094 248 T HN 0.871 nan 8.240 nan 0.000 0.515 254 E N 3.079 123.283 120.200 0.008 0.000 2.146 254 E HA 0.359 4.709 4.350 0.000 0.000 0.282 254 E C -0.721 175.884 176.600 0.009 0.000 0.989 254 E CA -0.404 56.002 56.400 0.011 0.000 0.799 254 E CB 1.260 30.967 29.700 0.011 0.000 1.088 254 E HN 0.239 nan 8.360 nan 0.000 0.397 255 L N 3.263 124.492 121.223 0.010 0.000 2.282 255 L HA 0.389 4.729 4.340 0.000 0.000 0.288 255 L C -0.576 176.300 176.870 0.010 0.000 1.033 255 L CA -0.944 53.899 54.840 0.005 0.000 0.807 255 L CB 1.231 43.290 42.059 0.001 0.000 1.209 255 L HN 0.251 nan 8.230 nan 0.000 0.423 256 V N 3.881 123.799 119.914 0.006 0.000 2.370 256 V HA 0.377 4.497 4.120 0.000 0.000 0.279 256 V C 0.017 176.109 176.094 -0.003 0.000 1.029 256 V CA -0.629 61.680 62.300 0.016 0.000 0.870 256 V CB 1.533 33.370 31.823 0.022 0.000 0.984 256 V HN 0.650 nan 8.190 nan 0.000 0.451 257 K N 5.330 125.731 120.400 0.002 0.000 2.345 257 K HA 0.694 5.014 4.320 0.000 0.000 0.255 257 K C -1.277 175.305 176.600 -0.030 0.000 0.934 257 K CA -0.594 55.672 56.287 -0.035 0.000 0.801 257 K CB 2.414 34.885 32.500 -0.047 0.000 1.137 257 K HN 0.525 nan 8.250 nan 0.000 0.424 258 I N 1.716 122.240 120.570 -0.076 0.000 2.410 258 I HA 0.335 4.505 4.170 0.000 0.000 0.286 258 I C 0.165 176.199 176.117 -0.138 0.000 1.009 258 I CA -0.740 60.478 61.300 -0.137 0.000 1.111 258 I CB 2.045 39.958 38.000 -0.145 0.000 1.262 258 I HN 0.612 nan 8.210 nan 0.000 0.443 259 G N 5.005 113.723 108.800 -0.138 0.000 2.415 259 G HA2 0.623 4.583 3.960 0.000 0.000 0.327 259 G HA3 0.623 4.583 3.960 0.000 0.000 0.327 259 G C -1.221 173.625 174.900 -0.089 0.000 1.182 259 G CA -0.517 44.529 45.100 -0.091 0.000 0.924 259 G HN 0.548 nan 8.290 nan 0.000 0.470 260 K N 1.295 121.664 120.400 -0.052 0.000 2.371 260 K HA 0.704 5.024 4.320 0.000 0.000 0.251 260 K C -1.814 174.778 176.600 -0.012 0.000 0.934 260 K CA -0.869 55.393 56.287 -0.041 0.000 0.798 260 K CB 2.195 34.665 32.500 -0.050 0.000 1.204 260 K HN 0.356 nan 8.250 nan 0.000 0.427 261 L N 3.150 124.373 121.223 -0.001 0.000 2.438 261 L HA 0.475 4.815 4.340 0.000 0.000 0.270 261 L C -1.869 175.014 176.870 0.022 0.000 0.972 261 L CA -0.154 54.692 54.840 0.010 0.000 0.831 261 L CB 1.826 43.901 42.059 0.026 0.000 1.273 261 L HN 0.712 nan 8.230 nan 0.000 0.405 262 N N 5.664 124.354 118.700 -0.016 0.000 2.419 262 N HA 0.617 5.358 4.740 0.000 0.000 0.277 262 N C -1.321 174.161 175.510 -0.045 0.000 1.006 262 N CA -0.474 52.560 53.050 -0.026 0.000 0.923 262 N CB 1.506 39.937 38.487 -0.094 0.000 1.140 262 N HN 0.486 nan 8.380 nan 0.000 0.488 263 L N 2.724 123.971 121.223 0.040 0.000 2.277 263 L HA 0.482 4.822 4.340 0.000 0.000 0.284 263 L C -0.861 176.026 176.870 0.028 0.000 1.028 263 L CA -0.929 53.923 54.840 0.019 0.000 0.835 263 L CB 0.934 43.017 42.059 0.040 0.000 1.215 263 L HN 0.250 nan 8.230 nan 0.000 0.425 264 V N 1.658 121.541 119.914 -0.052 0.000 2.384 264 V HA 0.290 4.411 4.120 0.000 0.000 0.287 264 V C -0.440 175.720 176.094 0.111 0.000 1.020 264 V CA -0.503 61.797 62.300 -0.001 0.000 0.850 264 V CB 1.952 33.669 31.823 -0.178 0.000 0.987 264 V HN 0.576 nan 8.190 nan 0.000 0.436 265 D N 5.273 125.753 120.400 0.134 0.000 2.472 265 D HA 0.373 5.013 4.640 0.000 0.000 0.234 265 D C -0.120 176.267 176.300 0.145 0.000 1.088 265 D CA -0.288 53.784 54.000 0.120 0.000 0.882 265 D CB 0.851 41.695 40.800 0.073 0.000 1.037 265 D HN 0.388 nan 8.370 nan 0.000 0.520 266 L N 1.790 123.135 121.223 0.202 0.000 2.467 266 L HA 0.329 4.670 4.340 0.000 0.000 0.270 266 L C 1.270 178.113 176.870 -0.046 0.000 1.205 266 L CA -0.746 54.231 54.840 0.230 0.000 0.828 266 L CB 0.452 42.691 42.059 0.299 0.000 1.101 266 L HN 0.377 nan 8.230 nan 0.000 0.479 267 A N 1.709 124.333 122.820 -0.327 0.000 2.520 267 A HA 0.345 4.665 4.320 0.000 0.000 0.235 267 A C 0.754 178.186 177.584 -0.253 0.000 1.065 267 A CA 0.173 51.971 52.037 -0.398 0.000 0.764 267 A CB -0.176 18.436 19.000 -0.646 0.000 1.002 267 A HN 0.842 nan 8.150 nan 0.000 0.502 268 G N 0.595 109.259 108.800 -0.225 0.000 2.414 268 G HA2 0.329 4.290 3.960 0.000 0.000 0.236 268 G HA3 0.329 4.290 3.960 0.000 0.000 0.236 268 G C 0.999 175.737 174.900 -0.270 0.000 1.293 268 G CA 0.337 45.293 45.100 -0.239 0.000 0.869 268 G HN 1.508 nan 8.290 nan 0.000 0.556 269 S N 0.657 116.119 115.700 -0.397 0.000 2.603 269 S HA 0.013 4.483 4.470 0.000 0.000 0.220 269 S C 0.861 175.334 174.600 -0.211 0.000 0.967 269 S CA 0.115 58.075 58.200 -0.401 0.000 0.920 269 S CB -0.103 62.615 63.200 -0.804 0.000 0.773 269 S HN 0.772 nan 8.310 nan 0.000 0.529 270 E N 2.174 122.276 120.200 -0.164 0.000 2.376 270 E HA 0.207 4.557 4.350 0.000 0.000 0.266 270 E C -0.517 176.046 176.600 -0.061 0.000 1.009 270 E CA -0.227 56.114 56.400 -0.097 0.000 0.902 270 E CB 0.319 29.969 29.700 -0.083 0.000 0.972 270 E HN 0.246 nan 8.360 nan 0.000 0.439 288 I N -0.628 119.925 120.570 -0.029 0.000 2.359 288 I HA 0.551 4.721 4.170 0.000 0.000 0.294 288 I C -0.930 175.169 176.117 -0.031 0.000 0.987 288 I CA -0.336 60.951 61.300 -0.021 0.000 1.225 288 I CB 1.662 39.657 38.000 -0.008 0.000 1.366 288 I HN 0.363 nan 8.210 nan 0.000 0.466 289 N N 4.065 122.758 118.700 -0.012 0.000 2.699 289 N HA 0.113 4.853 4.740 0.000 0.000 0.232 289 N C 0.818 176.355 175.510 0.044 0.000 1.027 289 N CA -0.432 52.624 53.050 0.011 0.000 0.920 289 N CB 0.900 39.402 38.487 0.026 0.000 1.148 289 N HN 0.750 nan 8.380 nan 0.000 0.509 290 Q N 1.362 121.179 119.800 0.028 0.000 2.096 290 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 290 Q C 1.201 177.221 176.000 0.033 0.000 0.982 290 Q CA 1.858 57.677 55.803 0.026 0.000 0.850 290 Q CB -0.067 28.678 28.738 0.012 0.000 0.901 290 Q HN 0.557 nan 8.270 nan 0.000 0.422 291 S N -0.221 115.503 115.700 0.040 0.000 2.383 291 S HA -0.095 4.376 4.470 0.000 0.000 0.227 291 S C 1.619 176.212 174.600 -0.012 0.000 1.026 291 S CA 1.023 59.202 58.200 -0.035 0.000 0.981 291 S CB -0.341 62.743 63.200 -0.193 0.000 0.818 291 S HN 0.402 nan 8.310 nan 0.000 0.472 292 L N 1.696 122.997 121.223 0.131 0.000 2.072 292 L HA 0.096 4.436 4.340 0.000 0.000 0.205 292 L C 1.949 178.890 176.870 0.118 0.000 1.079 292 L CA 1.446 56.392 54.840 0.176 0.000 0.752 292 L CB -0.537 41.652 42.059 0.216 0.000 0.906 292 L HN 0.262 nan 8.230 nan 0.000 0.436 293 L N -1.187 120.087 121.223 0.085 0.000 2.042 293 L HA -0.236 4.105 4.340 0.000 0.000 0.210 293 L C 2.260 179.163 176.870 0.055 0.000 1.076 293 L CA 1.846 56.728 54.840 0.069 0.000 0.749 293 L CB -0.920 41.166 42.059 0.046 0.000 0.893 293 L HN 0.295 nan 8.230 nan 0.000 0.432 294 T N -0.230 114.345 114.554 0.036 0.000 2.896 294 T HA -0.120 4.231 4.350 0.000 0.000 0.263 294 T C 1.779 176.483 174.700 0.006 0.000 1.050 294 T CA 0.770 62.877 62.100 0.013 0.000 1.140 294 T CB -0.141 68.732 68.868 0.007 0.000 0.877 294 T HN 0.107 nan 8.240 nan 0.000 0.457 295 L N 1.929 123.168 121.223 0.027 0.000 1.989 295 L HA 0.036 4.376 4.340 0.000 0.000 0.211 295 L C 2.563 179.449 176.870 0.026 0.000 1.071 295 L CA 2.210 57.062 54.840 0.021 0.000 0.749 295 L CB -1.288 40.791 42.059 0.034 0.000 0.890 295 L HN 0.276 nan 8.230 nan 0.000 0.431 296 G N -0.803 108.066 108.800 0.115 0.000 2.476 296 G HA2 -0.315 3.646 3.960 0.000 0.000 0.218 296 G HA3 -0.315 3.646 3.960 0.000 0.000 0.218 296 G C 1.733 176.617 174.900 -0.025 0.000 1.164 296 G CA 1.036 46.203 45.100 0.110 0.000 0.768 296 G HN 0.454 nan 8.290 nan 0.000 0.560 297 R N -0.381 120.109 120.500 -0.015 0.000 2.115 297 R HA 0.068 4.408 4.340 0.000 0.000 0.230 297 R C 2.610 178.846 176.300 -0.106 0.000 1.111 297 R CA 0.738 56.808 56.100 -0.050 0.000 0.976 297 R CB -0.410 29.873 30.300 -0.028 0.000 0.870 297 R HN 0.293 nan 8.270 nan 0.000 0.445 298 V N 1.239 121.075 119.914 -0.129 0.000 2.295 298 V HA -0.237 3.884 4.120 0.000 0.000 0.246 298 V C 2.174 178.159 176.094 -0.183 0.000 1.049 298 V CA 1.724 63.898 62.300 -0.210 0.000 1.024 298 V CB -0.308 31.402 31.823 -0.189 0.000 0.648 298 V HN 0.249 nan 8.190 nan 0.000 0.447 299 I N -0.272 120.200 120.570 -0.163 0.000 2.142 299 I HA -0.267 3.903 4.170 0.000 0.000 0.240 299 I C 2.576 178.586 176.117 -0.179 0.000 1.078 299 I CA 1.984 63.168 61.300 -0.193 0.000 1.343 299 I CB -0.706 37.112 38.000 -0.303 0.000 1.046 299 I HN 0.311 nan 8.210 nan 0.000 0.405 300 T N 0.856 115.308 114.554 -0.170 0.000 2.624 300 T HA -0.308 4.042 4.350 0.000 0.000 0.268 300 T C 2.001 176.638 174.700 -0.104 0.000 1.041 300 T CA 1.872 63.897 62.100 -0.126 0.000 1.159 300 T CB -0.496 68.316 68.868 -0.094 0.000 0.863 300 T HN 0.528 nan 8.240 nan 0.000 0.434 301 A N 0.806 123.557 122.820 -0.114 0.000 1.902 301 A HA 0.001 4.321 4.320 0.000 0.000 0.217 301 A C 2.345 179.868 177.584 -0.102 0.000 1.181 301 A CA 1.309 53.281 52.037 -0.109 0.000 0.623 301 A CB -0.813 18.093 19.000 -0.157 0.000 0.818 301 A HN 0.497 nan 8.150 nan 0.000 0.443 302 L N -0.190 120.965 121.223 -0.114 0.000 2.056 302 L HA -0.138 4.203 4.340 0.000 0.000 0.207 302 L C 2.670 179.500 176.870 -0.067 0.000 1.078 302 L CA 1.445 56.236 54.840 -0.082 0.000 0.749 302 L CB -0.480 41.537 42.059 -0.070 0.000 0.901 302 L HN 0.463 nan 8.230 nan 0.000 0.433 303 V N -3.253 116.612 119.914 -0.081 0.000 2.591 303 V HA -0.101 4.020 4.120 0.000 0.000 0.249 303 V C 1.783 177.844 176.094 -0.055 0.000 1.053 303 V CA 1.187 63.444 62.300 -0.071 0.000 1.068 303 V CB -0.464 31.306 31.823 -0.089 0.000 0.689 303 V HN 0.405 nan 8.190 nan 0.000 0.462 304 E N 0.113 120.279 120.200 -0.055 0.000 2.482 304 E HA 0.076 4.426 4.350 0.000 0.000 0.196 304 E C 0.154 176.734 176.600 -0.033 0.000 1.047 304 E CA 0.003 56.379 56.400 -0.040 0.000 0.869 304 E CB 0.036 29.713 29.700 -0.039 0.000 0.836 304 E HN 0.477 nan 8.360 nan 0.000 0.520 305 R N 0.122 120.600 120.500 -0.036 0.000 3.651 305 R HA -0.118 4.222 4.340 0.000 0.000 0.292 305 R C -0.625 175.663 176.300 -0.020 0.000 1.161 305 R CA 0.694 56.778 56.100 -0.026 0.000 0.787 305 R CB -3.353 26.935 30.300 -0.019 0.000 1.249 305 R HN 0.078 nan 8.270 nan 0.000 0.476 306 T N 2.443 116.981 114.554 -0.027 0.000 2.916 306 T HA 0.177 4.527 4.350 0.000 0.000 0.303 306 T C -0.442 174.255 174.700 -0.005 0.000 1.025 306 T CA -0.918 61.175 62.100 -0.012 0.000 1.142 306 T CB 1.138 69.998 68.868 -0.014 0.000 0.947 306 T HN 0.098 nan 8.240 nan 0.000 0.544 307 P HA -0.110 nan 4.420 nan 0.000 0.217 307 P C 0.288 177.620 177.300 0.053 0.000 1.150 307 P CA 1.141 64.261 63.100 0.033 0.000 0.832 307 P CB 0.007 31.733 31.700 0.042 0.000 0.787 308 H N 0.401 119.450 119.070 -0.035 0.000 2.652 308 H HA 0.379 4.935 4.556 0.000 0.000 0.298 308 H C -0.952 174.317 175.328 -0.099 0.000 1.076 308 H CA -0.492 55.527 56.048 -0.048 0.000 1.360 308 H CB 0.260 29.999 29.762 -0.038 0.000 1.421 308 H HN -0.306 nan 8.280 nan 0.000 0.464 309 V N 8.633 128.185 119.914 -0.604 0.000 2.378 309 V HA 0.258 4.378 4.120 0.000 0.000 0.288 309 V C -1.925 173.674 176.094 -0.825 0.000 1.016 309 V CA -1.557 60.349 62.300 -0.656 0.000 0.840 309 V CB 1.667 33.074 31.823 -0.693 0.000 0.994 309 V HN 0.852 nan 8.190 nan 0.000 0.431 310 P HA 0.140 nan 4.420 nan 0.000 0.226 310 P C 0.505 177.689 177.300 -0.194 0.000 1.758 310 P CA -0.241 62.665 63.100 -0.324 0.000 0.896 310 P CB -0.114 31.522 31.700 -0.107 0.000 1.784 311 Y N 0.972 121.212 120.300 -0.101 0.000 2.096 311 Y HA -0.214 4.336 4.550 0.000 0.000 0.278 311 Y C 2.494 178.377 175.900 -0.029 0.000 1.192 311 Y CA 1.593 59.662 58.100 -0.053 0.000 1.143 311 Y CB -1.084 37.347 38.460 -0.048 0.000 0.963 311 Y HN 0.074 nan 8.280 nan 0.000 0.505 312 R N 0.335 120.917 120.500 0.136 0.000 2.316 312 R HA -0.093 4.247 4.340 0.000 0.000 0.202 312 R C 1.588 177.920 176.300 0.053 0.000 1.029 312 R CA 0.601 56.751 56.100 0.083 0.000 1.018 312 R CB -0.172 30.173 30.300 0.075 0.000 0.888 312 R HN 0.516 nan 8.270 nan 0.000 0.471 313 E N -0.043 120.183 120.200 0.044 0.000 2.418 313 E HA -0.054 4.296 4.350 0.000 0.000 0.197 313 E C 0.183 176.795 176.600 0.021 0.000 1.026 313 E CA 0.548 56.966 56.400 0.030 0.000 0.862 313 E CB 0.323 30.038 29.700 0.025 0.000 0.799 313 E HN 0.187 nan 8.360 nan 0.000 0.518 314 S N -1.222 114.492 115.700 0.023 0.000 2.607 314 S HA 0.284 4.754 4.470 0.000 0.000 0.273 314 S C 0.482 175.087 174.600 0.007 0.000 1.148 314 S CA -1.008 57.198 58.200 0.009 0.000 0.833 314 S CB 1.878 65.078 63.200 -0.001 0.000 1.130 314 S HN -0.249 nan 8.310 nan 0.000 0.470 315 K N 0.426 120.822 120.400 -0.007 0.000 2.032 315 K HA -0.062 4.258 4.320 0.000 0.000 0.209 315 K C 1.880 178.476 176.600 -0.007 0.000 1.048 315 K CA 1.457 57.738 56.287 -0.010 0.000 0.927 315 K CB -1.052 31.442 32.500 -0.010 0.000 0.712 315 K HN 0.591 nan 8.250 nan 0.000 0.441 316 L N 1.641 122.843 121.223 -0.035 0.000 2.017 316 L HA -0.173 4.167 4.340 0.000 0.000 0.208 316 L C 2.357 179.244 176.870 0.029 0.000 1.073 316 L CA 2.398 57.212 54.840 -0.044 0.000 0.745 316 L CB -0.987 40.947 42.059 -0.209 0.000 0.894 316 L HN 0.403 nan 8.230 nan 0.000 0.432 317 T N -3.572 111.010 114.554 0.047 0.000 2.951 317 T HA -0.108 4.242 4.350 0.000 0.000 0.268 317 T C 2.005 176.778 174.700 0.121 0.000 1.073 317 T CA 0.835 63.012 62.100 0.127 0.000 1.134 317 T CB -0.420 68.543 68.868 0.159 0.000 0.884 317 T HN 0.357 nan 8.240 nan 0.000 0.479 318 R N 0.611 121.152 120.500 0.069 0.000 2.066 318 R HA 0.152 4.492 4.340 0.000 0.000 0.232 318 R C 2.463 178.761 176.300 -0.004 0.000 1.131 318 R CA 1.566 57.683 56.100 0.028 0.000 0.955 318 R CB -0.555 29.756 30.300 0.020 0.000 0.851 318 R HN 0.409 nan 8.270 nan 0.000 0.432 319 I N 0.693 121.269 120.570 0.008 0.000 2.315 319 I HA -0.226 3.944 4.170 0.000 0.000 0.248 319 I C 1.508 177.627 176.117 0.004 0.000 1.117 319 I CA 1.256 62.558 61.300 0.004 0.000 1.404 319 I CB 0.057 38.064 38.000 0.012 0.000 1.071 319 I HN 0.108 nan 8.210 nan 0.000 0.419 320 L N 0.875 122.118 121.223 0.033 0.000 2.965 320 L HA 0.116 4.456 4.340 0.000 0.000 0.254 320 L C 2.081 178.973 176.870 0.036 0.000 1.220 320 L CA -0.127 54.747 54.840 0.056 0.000 1.023 320 L CB -0.205 41.944 42.059 0.151 0.000 1.355 320 L HN 0.304 nan 8.230 nan 0.000 0.545 321 Q N -0.295 119.457 119.800 -0.081 0.000 2.135 321 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 321 Q C 1.165 176.994 176.000 -0.285 0.000 0.981 321 Q CA 2.255 57.858 55.803 -0.334 0.000 0.856 321 Q CB -0.367 27.934 28.738 -0.728 0.000 0.902 321 Q HN 0.340 nan 8.270 nan 0.000 0.425 322 D N 0.512 120.814 120.400 -0.163 0.000 2.309 322 D HA -0.051 4.589 4.640 0.000 0.000 0.212 322 D C 1.128 177.422 176.300 -0.011 0.000 0.968 322 D CA 1.045 54.992 54.000 -0.090 0.000 0.882 322 D CB 0.027 40.791 40.800 -0.060 0.000 0.918 322 D HN 0.262 nan 8.370 nan 0.000 0.503 323 S N -0.962 114.759 115.700 0.035 0.000 2.562 323 S HA 0.147 4.617 4.470 0.000 0.000 0.221 323 S C 0.577 175.277 174.600 0.167 0.000 0.975 323 S CA 0.078 58.344 58.200 0.110 0.000 0.918 323 S CB 0.313 63.604 63.200 0.152 0.000 0.772 323 S HN 0.225 nan 8.310 nan 0.000 0.531 324 L N 1.270 122.580 121.223 0.145 0.000 2.408 324 L HA 0.500 4.840 4.340 0.000 0.000 0.257 324 L C 0.820 177.802 176.870 0.188 0.000 1.053 324 L CA -0.549 54.402 54.840 0.184 0.000 0.922 324 L CB 0.820 43.041 42.059 0.271 0.000 1.261 324 L HN 0.223 nan 8.230 nan 0.000 0.458 325 G N 1.254 110.121 108.800 0.112 0.000 2.160 325 G HA2 -0.176 3.785 3.960 0.000 0.000 0.244 325 G HA3 -0.176 3.785 3.960 0.000 0.000 0.244 325 G C 0.288 175.227 174.900 0.065 0.000 1.022 325 G CA 0.104 45.260 45.100 0.094 0.000 0.741 325 G HN 0.820 nan 8.290 nan 0.000 0.508 326 G N -1.279 107.542 108.800 0.035 0.000 3.212 326 G HA2 0.626 4.586 3.960 0.000 0.000 0.188 326 G HA3 0.626 4.586 3.960 0.000 0.000 0.188 326 G C 0.708 175.616 174.900 0.014 0.000 1.254 326 G CA -0.337 44.765 45.100 0.004 0.000 0.957 326 G HN 0.275 nan 8.290 nan 0.000 0.596 327 R N -0.344 120.163 120.500 0.012 0.000 2.334 327 R HA 0.173 4.514 4.340 0.000 0.000 0.220 327 R C 0.041 176.368 176.300 0.045 0.000 0.917 327 R CA 0.118 56.237 56.100 0.031 0.000 1.073 327 R CB 0.178 30.499 30.300 0.036 0.000 1.056 327 R HN 0.242 nan 8.270 nan 0.000 0.506 328 T N 1.617 116.190 114.554 0.031 0.000 2.882 328 T HA 0.174 4.525 4.350 0.000 0.000 0.287 328 T C 0.002 174.713 174.700 0.018 0.000 0.992 328 T CA -0.485 61.635 62.100 0.033 0.000 1.076 328 T CB 1.842 70.723 68.868 0.022 0.000 0.961 328 T HN 0.108 nan 8.240 nan 0.000 0.490 329 R N 2.245 122.744 120.500 -0.001 0.000 2.296 329 R HA 0.308 4.649 4.340 0.000 0.000 0.323 329 R C -0.114 176.189 176.300 0.006 0.000 1.067 329 R CA -0.153 55.931 56.100 -0.026 0.000 0.946 329 R CB 0.222 30.474 30.300 -0.080 0.000 0.991 329 R HN 0.645 nan 8.270 nan 0.000 0.448 330 T N 1.789 116.364 114.554 0.035 0.000 2.856 330 T HA 0.472 4.822 4.350 0.000 0.000 0.283 330 T C -0.794 173.964 174.700 0.097 0.000 1.008 330 T CA -0.500 61.650 62.100 0.083 0.000 0.997 330 T CB 1.440 70.409 68.868 0.168 0.000 0.992 330 T HN 0.525 nan 8.240 nan 0.000 0.454 331 S N 3.475 119.245 115.700 0.117 0.000 2.536 331 S HA 0.684 5.154 4.470 0.000 0.000 0.298 331 S C -0.688 174.044 174.600 0.220 0.000 1.083 331 S CA -0.756 57.523 58.200 0.132 0.000 0.995 331 S CB 1.037 64.289 63.200 0.087 0.000 1.058 331 S HN 0.733 nan 8.310 nan 0.000 0.488 332 I N 2.533 123.223 120.570 0.199 0.000 2.389 332 I HA 0.418 4.588 4.170 0.000 0.000 0.288 332 I C -0.924 175.291 176.117 0.163 0.000 0.999 332 I CA -0.524 60.912 61.300 0.226 0.000 1.129 332 I CB 1.322 39.414 38.000 0.154 0.000 1.288 332 I HN 0.469 nan 8.210 nan 0.000 0.444 333 I N 6.099 126.772 120.570 0.171 0.000 2.291 333 I HA 0.393 4.563 4.170 0.000 0.000 0.290 333 I C 0.515 176.704 176.117 0.121 0.000 1.050 333 I CA -0.296 61.079 61.300 0.125 0.000 1.245 333 I CB 1.127 39.190 38.000 0.104 0.000 1.405 333 I HN 0.589 nan 8.210 nan 0.000 0.478 334 A N 5.111 127.965 122.820 0.056 0.000 2.309 334 A HA 0.602 4.923 4.320 0.000 0.000 0.290 334 A C 0.369 177.951 177.584 -0.003 0.000 1.206 334 A CA -0.368 51.703 52.037 0.057 0.000 0.850 334 A CB 0.191 19.174 19.000 -0.028 0.000 1.118 334 A HN 0.710 nan 8.150 nan 0.000 0.523 335 T N 0.765 115.326 114.554 0.012 0.000 2.859 335 T HA 0.730 5.081 4.350 0.000 0.000 0.281 335 T C -0.103 174.567 174.700 -0.050 0.000 1.005 335 T CA -0.482 61.606 62.100 -0.019 0.000 1.025 335 T CB 0.795 69.657 68.868 -0.010 0.000 0.977 335 T HN 0.971 nan 8.240 nan 0.000 0.458 336 I N -1.035 119.498 120.570 -0.062 0.000 3.074 336 I HA 0.813 4.984 4.170 0.000 0.000 0.310 336 I C -0.367 175.695 176.117 -0.091 0.000 1.153 336 I CA -1.221 60.037 61.300 -0.071 0.000 0.993 336 I CB 2.259 40.221 38.000 -0.064 0.000 1.237 336 I HN 0.717 nan 8.210 nan 0.000 0.443 337 S N 2.194 117.840 115.700 -0.091 0.000 2.608 337 S HA 0.636 5.106 4.470 0.000 0.000 0.291 337 S C -1.978 172.539 174.600 -0.138 0.000 1.146 337 S CA -1.393 56.734 58.200 -0.123 0.000 1.043 337 S CB 1.452 64.598 63.200 -0.089 0.000 1.037 337 S HN 0.688 nan 8.310 nan 0.000 0.520 338 P HA 0.258 nan 4.420 nan 0.000 0.257 338 P C 0.044 177.301 177.300 -0.072 0.000 1.241 338 P CA 0.061 63.008 63.100 -0.255 0.000 0.816 338 P CB -0.106 31.214 31.700 -0.634 0.000 1.150 339 A N 0.983 123.801 122.820 -0.005 0.000 2.409 339 A HA 0.326 4.646 4.320 0.000 0.000 0.262 339 A C 1.620 179.224 177.584 0.034 0.000 1.113 339 A CA 0.109 52.214 52.037 0.114 0.000 0.790 339 A CB 0.150 19.225 19.000 0.124 0.000 1.046 339 A HN 0.184 nan 8.150 nan 0.000 0.496 340 S N 2.548 118.246 115.700 -0.004 0.000 2.440 340 S HA -0.172 4.298 4.470 0.000 0.000 0.238 340 S C 1.402 176.025 174.600 0.038 0.000 1.010 340 S CA 1.540 59.766 58.200 0.043 0.000 0.972 340 S CB -0.657 62.616 63.200 0.122 0.000 0.774 340 S HN 0.562 nan 8.310 nan 0.000 0.501 341 L N 2.294 123.528 121.223 0.019 0.000 2.127 341 L HA -0.016 4.324 4.340 0.000 0.000 0.211 341 L C 1.669 178.548 176.870 0.015 0.000 1.089 341 L CA 1.319 56.169 54.840 0.017 0.000 0.757 341 L CB -1.056 41.009 42.059 0.010 0.000 0.899 341 L HN 0.348 nan 8.230 nan 0.000 0.434 342 N N -0.424 118.283 118.700 0.011 0.000 2.276 342 N HA 0.061 4.801 4.740 0.000 0.000 0.212 342 N C 1.629 177.145 175.510 0.010 0.000 1.127 342 N CA -0.040 53.011 53.050 0.001 0.000 0.834 342 N CB 0.377 38.855 38.487 -0.015 0.000 1.014 342 N HN 0.192 nan 8.380 nan 0.000 0.491 343 L N 1.508 122.746 121.223 0.026 0.000 1.990 343 L HA -0.169 4.171 4.340 0.000 0.000 0.213 343 L C 2.211 179.104 176.870 0.037 0.000 1.072 343 L CA 1.952 56.816 54.840 0.039 0.000 0.755 343 L CB -0.405 41.685 42.059 0.051 0.000 0.889 343 L HN 0.182 nan 8.230 nan 0.000 0.432 344 E N -1.030 119.189 120.200 0.031 0.000 2.051 344 E HA -0.226 4.124 4.350 0.000 0.000 0.192 344 E C 1.952 178.568 176.600 0.026 0.000 0.991 344 E CA 1.261 57.680 56.400 0.032 0.000 0.799 344 E CB -0.044 29.672 29.700 0.027 0.000 0.748 344 E HN 0.523 nan 8.360 nan 0.000 0.449 345 E N -0.112 120.093 120.200 0.009 0.000 2.208 345 E HA -0.098 4.252 4.350 0.000 0.000 0.193 345 E C 2.092 178.688 176.600 -0.006 0.000 0.988 345 E CA 1.075 57.471 56.400 -0.007 0.000 0.828 345 E CB -0.186 29.495 29.700 -0.031 0.000 0.763 345 E HN 0.283 nan 8.360 nan 0.000 0.478 346 T N 1.659 116.212 114.554 -0.001 0.000 2.777 346 T HA -0.039 4.311 4.350 0.000 0.000 0.266 346 T C 2.116 176.821 174.700 0.008 0.000 1.040 346 T CA 0.610 62.708 62.100 -0.003 0.000 1.141 346 T CB -0.127 68.742 68.868 0.003 0.000 0.868 346 T HN 0.087 nan 8.240 nan 0.000 0.444 347 L N 0.592 121.835 121.223 0.034 0.000 2.056 347 L HA -0.087 4.253 4.340 0.000 0.000 0.207 347 L C 2.896 179.789 176.870 0.040 0.000 1.078 347 L CA 0.907 55.778 54.840 0.052 0.000 0.749 347 L CB -0.530 41.583 42.059 0.091 0.000 0.901 347 L HN 0.226 nan 8.230 nan 0.000 0.433 348 S N -0.841 114.893 115.700 0.056 0.000 2.359 348 S HA -0.194 4.276 4.470 0.000 0.000 0.224 348 S C 1.994 176.674 174.600 0.134 0.000 1.035 348 S CA 1.924 60.178 58.200 0.089 0.000 1.018 348 S CB -0.207 63.038 63.200 0.075 0.000 0.876 348 S HN 0.446 nan 8.310 nan 0.000 0.448 349 T N 2.708 117.326 114.554 0.106 0.000 2.708 349 T HA 0.007 4.357 4.350 0.000 0.000 0.266 349 T C 1.760 176.537 174.700 0.128 0.000 1.037 349 T CA 1.064 63.275 62.100 0.185 0.000 1.146 349 T CB -0.414 68.509 68.868 0.091 0.000 0.865 349 T HN 0.250 nan 8.240 nan 0.000 0.435 350 L N 0.523 121.733 121.223 -0.020 0.000 2.017 350 L HA -0.109 4.231 4.340 0.000 0.000 0.208 350 L C 2.799 179.622 176.870 -0.078 0.000 1.073 350 L CA 1.325 56.081 54.840 -0.140 0.000 0.745 350 L CB -0.482 41.277 42.059 -0.499 0.000 0.894 350 L HN 0.181 nan 8.230 nan 0.000 0.432 351 E N -0.446 119.699 120.200 -0.092 0.000 2.051 351 E HA -0.269 4.081 4.350 0.000 0.000 0.192 351 E C 2.021 178.703 176.600 0.137 0.000 0.991 351 E CA 1.399 57.829 56.400 0.050 0.000 0.799 351 E CB -0.344 29.413 29.700 0.095 0.000 0.748 351 E HN 0.397 nan 8.360 nan 0.000 0.449 352 Y N 0.230 120.537 120.300 0.012 0.000 2.097 352 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 352 Y C 2.089 177.939 175.900 -0.082 0.000 1.152 352 Y CA 2.169 60.233 58.100 -0.060 0.000 1.136 352 Y CB -0.676 37.718 38.460 -0.110 0.000 0.975 352 Y HN 0.109 nan 8.280 nan 0.000 0.498 353 A N -1.120 121.841 122.820 0.234 0.000 1.930 353 A HA -0.230 4.090 4.320 0.000 0.000 0.217 353 A C 2.017 179.792 177.584 0.318 0.000 1.175 353 A CA 1.872 54.042 52.037 0.222 0.000 0.627 353 A CB -1.250 17.858 19.000 0.180 0.000 0.815 353 A HN 0.739 nan 8.150 nan 0.000 0.443 354 H N -0.408 118.828 119.070 0.276 0.000 2.321 354 H HA -0.050 4.506 4.556 0.000 0.000 0.300 354 H C 2.350 177.655 175.328 -0.039 0.000 1.087 354 H CA 1.951 58.016 56.048 0.028 0.000 1.319 354 H CB -0.039 29.686 29.762 -0.063 0.000 1.379 354 H HN 0.370 nan 8.280 nan 0.000 0.501 355 R N -0.076 120.455 120.500 0.053 0.000 2.112 355 R HA -0.197 4.144 4.340 0.000 0.000 0.242 355 R C 2.475 178.690 176.300 -0.142 0.000 1.137 355 R CA 1.268 57.328 56.100 -0.066 0.000 0.944 355 R CB -0.680 29.543 30.300 -0.128 0.000 0.857 355 R HN 0.435 nan 8.270 nan 0.000 0.435 356 A N 1.372 124.086 122.820 -0.176 0.000 2.076 356 A HA -0.195 4.125 4.320 0.000 0.000 0.220 356 A C 1.905 179.426 177.584 -0.105 0.000 1.160 356 A CA 1.400 53.335 52.037 -0.169 0.000 0.653 356 A CB -0.343 18.543 19.000 -0.190 0.000 0.801 356 A HN 0.278 nan 8.150 nan 0.000 0.455 357 K N 0.080 120.412 120.400 -0.113 0.000 2.160 357 K HA -0.153 4.167 4.320 0.000 0.000 0.206 357 K C 0.777 177.312 176.600 -0.110 0.000 1.047 357 K CA 1.387 57.602 56.287 -0.120 0.000 0.930 357 K CB -0.185 32.170 32.500 -0.241 0.000 0.720 357 K HN 0.483 nan 8.250 nan 0.000 0.450 358 N N 0.724 119.354 118.700 -0.117 0.000 2.521 358 N HA 0.004 4.744 4.740 0.000 0.000 0.188 358 N C 0.120 175.591 175.510 -0.066 0.000 1.146 358 N CA 0.566 53.564 53.050 -0.088 0.000 0.893 358 N CB 0.022 38.459 38.487 -0.084 0.000 0.975 358 N HN 0.180 nan 8.380 nan 0.000 0.451 359 I N 1.405 121.937 120.570 -0.063 0.000 2.416 359 I HA 0.072 4.242 4.170 0.000 0.000 0.288 359 I C -0.025 176.078 176.117 -0.023 0.000 1.051 359 I CA -0.639 60.636 61.300 -0.042 0.000 1.375 359 I CB 0.870 38.846 38.000 -0.041 0.000 1.407 359 I HN -0.108 nan 8.210 nan 0.000 0.516 360 L N 8.813 130.027 121.223 -0.015 0.000 2.307 360 L HA 0.509 4.849 4.340 0.000 0.000 0.284 360 L C -0.315 176.559 176.870 0.007 0.000 1.023 360 L CA 0.200 55.036 54.840 -0.008 0.000 0.810 360 L CB 0.675 42.727 42.059 -0.011 0.000 1.231 360 L HN 0.819 nan 8.230 nan 0.000 0.423 361 N N 2.145 120.849 118.700 0.007 0.000 3.283 361 N HA 0.516 5.257 4.740 0.000 0.000 0.338 361 N C -1.034 174.478 175.510 0.003 0.000 1.517 361 N CA -0.984 52.074 53.050 0.013 0.000 0.733 361 N CB 0.804 39.307 38.487 0.027 0.000 1.797 361 N HN 0.388 nan 8.380 nan 0.000 0.637 362 K N 0.000 120.405 120.400 0.009 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543