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 1x88_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT 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 TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKPE 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 53.037 53.050 -0.022 0.000 0.885 18 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 19 I N -1.604 118.965 120.570 -0.002 0.000 2.823 19 I HA 0.329 4.499 4.170 0.000 0.000 0.290 19 I C 0.207 176.340 176.117 0.026 0.000 1.091 19 I CA -0.445 60.867 61.300 0.021 0.000 1.365 19 I CB 0.873 38.898 38.000 0.041 0.000 1.427 19 I HN 0.460 nan 8.210 nan 0.000 0.583 20 Q N 3.777 123.604 119.800 0.045 0.000 2.256 20 Q HA 0.515 4.855 4.340 0.000 0.000 0.254 20 Q C -1.655 174.395 176.000 0.083 0.000 0.916 20 Q CA -0.706 55.131 55.803 0.055 0.000 0.932 20 Q CB 1.628 30.397 28.738 0.053 0.000 1.207 20 Q HN 0.700 nan 8.270 nan 0.000 0.426 21 V N 5.334 125.310 119.914 0.103 0.000 2.483 21 V HA 0.503 4.623 4.120 0.000 0.000 0.297 21 V C -0.320 175.859 176.094 0.143 0.000 1.027 21 V CA -0.675 61.706 62.300 0.136 0.000 0.855 21 V CB 1.472 33.416 31.823 0.200 0.000 0.995 21 V HN 0.694 nan 8.190 nan 0.000 0.424 22 V N 3.214 123.163 119.914 0.058 0.000 3.001 22 V HA 0.905 5.025 4.120 0.000 0.000 0.314 22 V C -0.786 175.225 176.094 -0.138 0.000 1.099 22 V CA -0.776 61.531 62.300 0.011 0.000 0.989 22 V CB 2.246 34.174 31.823 0.175 0.000 1.040 22 V HN 0.468 nan 8.190 nan 0.000 0.434 23 V N 2.720 122.512 119.914 -0.203 0.000 2.680 23 V HA 0.697 4.817 4.120 0.000 0.000 0.309 23 V C -0.193 175.926 176.094 0.042 0.000 1.052 23 V CA -0.644 61.522 62.300 -0.224 0.000 0.908 23 V CB 1.842 33.367 31.823 -0.497 0.000 1.001 23 V HN 1.070 nan 8.190 nan 0.000 0.431 24 R N 2.633 123.170 120.500 0.062 0.000 2.502 24 R HA 0.600 4.940 4.340 0.000 0.000 0.300 24 R C -1.263 175.056 176.300 0.031 0.000 0.984 24 R CA -0.316 55.862 56.100 0.130 0.000 0.882 24 R CB 1.543 31.920 30.300 0.128 0.000 1.180 24 R HN 0.815 nan 8.270 nan 0.000 0.444 25 C N 5.045 124.356 119.300 0.019 0.000 2.365 25 C HA 0.560 5.020 4.460 0.000 0.000 0.351 25 C C 0.344 175.287 174.990 -0.078 0.000 1.240 25 C CA -0.649 58.342 59.018 -0.045 0.000 2.062 25 C CB 0.401 28.108 27.740 -0.054 0.000 2.387 25 C HN 0.998 nan 8.230 nan 0.000 0.537 26 R N 6.505 126.926 120.500 -0.132 0.000 2.528 26 R HA 0.704 5.045 4.340 0.000 0.000 0.271 26 R C -2.629 173.530 176.300 -0.234 0.000 1.056 26 R CA -0.959 55.033 56.100 -0.180 0.000 1.117 26 R CB 0.461 30.647 30.300 -0.190 0.000 1.085 26 R HN 0.542 nan 8.270 nan 0.000 0.530 27 P HA 0.115 nan 4.420 nan 0.000 0.278 27 P C -0.834 176.352 177.300 -0.190 0.000 1.266 27 P CA -0.505 62.477 63.100 -0.196 0.000 0.807 27 P CB 0.552 32.191 31.700 -0.101 0.000 1.094 28 F N 0.913 120.836 119.950 -0.044 0.000 2.506 28 F HA 0.063 4.591 4.527 0.000 0.000 0.351 28 F C 1.663 177.432 175.800 -0.050 0.000 1.136 28 F CA 0.205 58.180 58.000 -0.042 0.000 1.298 28 F CB 0.145 39.127 39.000 -0.030 0.000 1.145 28 F HN 0.371 nan 8.300 nan 0.000 0.593 29 N N 1.769 120.575 118.700 0.177 0.000 2.447 29 N HA 0.130 4.870 4.740 0.000 0.000 0.271 29 N C 0.666 176.214 175.510 0.064 0.000 1.226 29 N CA -0.757 52.337 53.050 0.073 0.000 0.980 29 N CB 0.354 38.864 38.487 0.037 0.000 1.206 29 N HN 0.505 nan 8.380 nan 0.000 0.558 30 L N -0.491 120.750 121.223 0.030 0.000 2.043 30 L HA -0.182 4.159 4.340 0.000 0.000 0.212 30 L C 1.952 178.819 176.870 -0.004 0.000 1.075 30 L CA 2.403 57.249 54.840 0.011 0.000 0.752 30 L CB -1.719 40.345 42.059 0.008 0.000 0.891 30 L HN 0.818 nan 8.230 nan 0.000 0.432 31 A N -0.299 122.522 122.820 0.001 0.000 1.877 31 A HA -0.234 4.086 4.320 0.000 0.000 0.216 31 A C 2.048 179.611 177.584 -0.035 0.000 1.186 31 A CA 1.749 53.779 52.037 -0.012 0.000 0.620 31 A CB -0.477 18.523 19.000 -0.001 0.000 0.822 31 A HN 0.621 nan 8.150 nan 0.000 0.443 32 E N -0.916 119.273 120.200 -0.018 0.000 2.152 32 E HA -0.143 4.207 4.350 0.000 0.000 0.192 32 E C 2.265 178.724 176.600 -0.236 0.000 0.983 32 E CA 0.787 57.132 56.400 -0.091 0.000 0.818 32 E CB -0.152 29.595 29.700 0.078 0.000 0.758 32 E HN 0.566 nan 8.360 nan 0.000 0.467 33 R N 1.481 121.896 120.500 -0.141 0.000 2.073 33 R HA -0.135 4.205 4.340 0.000 0.000 0.234 33 R C 2.011 178.223 176.300 -0.146 0.000 1.134 33 R CA 1.458 57.466 56.100 -0.153 0.000 0.952 33 R CB 0.092 30.362 30.300 -0.050 0.000 0.850 33 R HN 0.001 nan 8.270 nan 0.000 0.433 34 K N -0.459 119.881 120.400 -0.100 0.000 2.148 34 K HA -0.050 4.270 4.320 0.000 0.000 0.204 34 K C 1.681 178.216 176.600 -0.108 0.000 1.050 34 K CA 1.136 57.373 56.287 -0.084 0.000 0.942 34 K CB 0.025 32.492 32.500 -0.054 0.000 0.724 34 K HN 0.169 nan 8.250 nan 0.000 0.446 35 A N 0.965 123.704 122.820 -0.136 0.000 2.252 35 A HA 0.013 4.333 4.320 0.000 0.000 0.207 35 A C 0.443 177.895 177.584 -0.221 0.000 1.194 35 A CA 0.316 52.263 52.037 -0.149 0.000 0.809 35 A CB -0.301 18.618 19.000 -0.136 0.000 0.814 35 A HN 0.188 nan 8.150 nan 0.000 0.482 36 S N -1.570 113.977 115.700 -0.255 0.000 3.614 36 S HA -0.172 4.298 4.470 0.000 0.000 0.360 36 S C 0.548 174.781 174.600 -0.612 0.000 1.023 36 S CA 0.332 58.330 58.200 -0.338 0.000 1.114 36 S CB -2.183 60.882 63.200 -0.225 0.000 0.907 36 S HN 1.572 nan 8.310 nan 0.000 0.470 37 A N 1.564 123.999 122.820 -0.641 0.000 2.425 37 A HA 0.515 4.835 4.320 0.000 0.000 0.249 37 A C 0.247 177.340 177.584 -0.819 0.000 1.084 37 A CA 0.043 51.637 52.037 -0.738 0.000 0.781 37 A CB 0.241 18.773 19.000 -0.780 0.000 1.019 37 A HN 0.536 nan 8.150 nan 0.000 0.490 38 H N 1.152 120.119 119.070 -0.172 0.000 2.466 38 H HA 0.345 4.901 4.556 0.000 0.000 0.338 38 H C 0.113 175.602 175.328 0.269 0.000 1.091 38 H CA -0.366 55.693 56.048 0.018 0.000 1.207 38 H CB 1.679 31.455 29.762 0.023 0.000 1.466 38 H HN 0.663 nan 8.280 nan 0.000 0.493 39 S N 2.192 118.225 115.700 0.555 0.000 2.549 39 S HA 0.076 4.546 4.470 0.000 0.000 0.283 39 S C 1.496 176.230 174.600 0.223 0.000 1.320 39 S CA -0.582 57.868 58.200 0.417 0.000 1.058 39 S CB -0.106 63.238 63.200 0.240 0.000 0.882 39 S HN 0.641 nan 8.310 nan 0.000 0.498 40 I N 2.611 123.275 120.570 0.156 0.000 3.928 40 I HA 0.432 4.602 4.170 0.000 0.000 0.335 40 I C -0.624 175.540 176.117 0.079 0.000 1.325 40 I CA -0.392 60.974 61.300 0.110 0.000 1.107 40 I CB 0.366 38.425 38.000 0.100 0.000 1.014 40 I HN 0.212 nan 8.210 nan 0.000 0.400 41 V N 1.782 121.732 119.914 0.059 0.000 2.459 41 V HA 0.417 4.537 4.120 0.000 0.000 0.295 41 V C -0.465 175.657 176.094 0.046 0.000 1.029 41 V CA -0.426 61.900 62.300 0.044 0.000 0.874 41 V CB 1.838 33.664 31.823 0.005 0.000 0.985 41 V HN 0.314 nan 8.190 nan 0.000 0.438 42 E N 3.147 123.382 120.200 0.057 0.000 2.218 42 E HA 0.497 4.848 4.350 0.000 0.000 0.263 42 E C -1.650 174.984 176.600 0.056 0.000 0.879 42 E CA -0.438 55.993 56.400 0.053 0.000 0.762 42 E CB 1.611 31.342 29.700 0.051 0.000 1.166 42 E HN 0.746 nan 8.360 nan 0.000 0.415 43 C N 3.629 122.956 119.300 0.045 0.000 2.322 43 C HA 0.416 4.876 4.460 0.000 0.000 0.324 43 C C -0.504 174.505 174.990 0.031 0.000 1.284 43 C CA -0.809 58.234 59.018 0.042 0.000 1.606 43 C CB 0.691 28.450 27.740 0.030 0.000 2.251 43 C HN 0.654 nan 8.230 nan 0.000 0.502 44 D N 4.648 125.066 120.400 0.030 0.000 2.464 44 D HA 0.223 4.863 4.640 0.000 0.000 0.243 44 D C -1.345 174.955 176.300 -0.001 0.000 1.104 44 D CA -1.518 52.492 54.000 0.018 0.000 0.883 44 D CB 1.713 42.527 40.800 0.023 0.000 1.050 44 D HN 0.272 nan 8.370 nan 0.000 0.524 45 P HA -0.137 nan 4.420 nan 0.000 0.218 45 P C 1.564 178.844 177.300 -0.035 0.000 1.149 45 P CA 0.435 63.503 63.100 -0.054 0.000 0.817 45 P CB 0.722 32.394 31.700 -0.046 0.000 0.785 46 V N 1.086 120.993 119.914 -0.012 0.000 2.270 46 V HA -0.149 3.971 4.120 0.000 0.000 0.245 46 V C 2.670 178.761 176.094 -0.005 0.000 1.043 46 V CA 1.901 64.198 62.300 -0.006 0.000 1.014 46 V CB -1.067 30.756 31.823 0.001 0.000 0.645 46 V HN 0.086 nan 8.190 nan 0.000 0.447 47 R N -0.249 120.251 120.500 0.001 0.000 2.297 47 R HA 0.107 4.447 4.340 0.000 0.000 0.197 47 R C 0.488 176.794 176.300 0.011 0.000 0.943 47 R CA -0.014 56.089 56.100 0.005 0.000 1.038 47 R CB -0.059 30.247 30.300 0.009 0.000 0.957 47 R HN 0.433 nan 8.270 nan 0.000 0.484 48 K N 1.301 121.705 120.400 0.008 0.000 3.096 48 K HA -0.206 4.114 4.320 0.000 0.000 0.266 48 K C -0.962 175.689 176.600 0.085 0.000 1.043 48 K CA 0.896 57.195 56.287 0.020 0.000 0.758 48 K CB -1.253 31.254 32.500 0.012 0.000 1.260 48 K HN 0.406 nan 8.250 nan 0.000 0.481 49 E N -0.166 120.087 120.200 0.087 0.000 2.299 49 E HA 0.551 4.901 4.350 0.000 0.000 0.265 49 E C -0.688 176.015 176.600 0.172 0.000 0.911 49 E CA -1.157 55.326 56.400 0.138 0.000 0.789 49 E CB 2.488 32.234 29.700 0.078 0.000 1.246 49 E HN -0.041 nan 8.360 nan 0.000 0.427 50 V N 1.526 121.597 119.914 0.262 0.000 2.483 50 V HA 0.315 4.435 4.120 0.000 0.000 0.297 50 V C -0.591 175.651 176.094 0.247 0.000 1.027 50 V CA -0.554 61.893 62.300 0.246 0.000 0.855 50 V CB 1.672 33.680 31.823 0.309 0.000 0.995 50 V HN 0.569 nan 8.190 nan 0.000 0.424 51 S N 4.222 120.015 115.700 0.156 0.000 2.473 51 S HA 0.791 5.261 4.470 0.000 0.000 0.307 51 S C -0.850 173.822 174.600 0.120 0.000 1.094 51 S CA -0.436 57.839 58.200 0.125 0.000 1.070 51 S CB 1.443 64.683 63.200 0.068 0.000 1.019 51 S HN 0.482 nan 8.310 nan 0.000 0.480 52 V N 5.793 125.787 119.914 0.134 0.000 2.495 52 V HA 0.532 4.652 4.120 0.000 0.000 0.298 52 V C 0.326 176.471 176.094 0.084 0.000 1.031 52 V CA -0.975 61.395 62.300 0.116 0.000 0.871 52 V CB 1.588 33.502 31.823 0.151 0.000 0.988 52 V HN 0.860 nan 8.190 nan 0.000 0.432 53 R N 2.351 122.894 120.500 0.071 0.000 2.288 53 R HA 0.206 4.547 4.340 0.000 0.000 0.330 53 R C 1.057 177.392 176.300 0.058 0.000 1.069 53 R CA 0.531 56.665 56.100 0.057 0.000 0.941 53 R CB 0.924 31.258 30.300 0.057 0.000 0.998 53 R HN 0.980 nan 8.270 nan 0.000 0.452 54 T N 0.199 114.782 114.554 0.049 0.000 3.037 54 T HA 0.298 4.648 4.350 0.000 0.000 0.251 54 T C 0.810 175.532 174.700 0.037 0.000 1.079 54 T CA 0.320 62.449 62.100 0.047 0.000 1.067 54 T CB 0.645 69.540 68.868 0.045 0.000 0.948 54 T HN 0.616 nan 8.240 nan 0.000 0.496 55 G N -0.971 107.848 108.800 0.032 0.000 2.428 55 G HA2 0.565 4.525 3.960 0.000 0.000 0.305 55 G HA3 0.565 4.525 3.960 0.000 0.000 0.305 55 G C -0.269 174.644 174.900 0.022 0.000 1.260 55 G CA -0.085 45.031 45.100 0.026 0.000 0.853 55 G HN 1.223 nan 8.290 nan 0.000 0.480 56 G N -1.714 107.096 108.800 0.017 0.000 2.690 56 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 56 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 56 G C -0.774 174.134 174.900 0.014 0.000 1.277 56 G CA -0.241 44.867 45.100 0.013 0.000 0.799 56 G HN 1.306 nan 8.290 nan 0.000 0.613 57 L N 1.807 123.036 121.223 0.010 0.000 2.318 57 L HA 0.585 4.925 4.340 0.000 0.000 0.277 57 L C 1.416 178.288 176.870 0.004 0.000 1.008 57 L CA 0.174 55.019 54.840 0.009 0.000 0.846 57 L CB 0.549 42.613 42.059 0.009 0.000 1.220 57 L HN 2.327 nan 8.230 nan 0.000 0.423 58 A N 3.312 126.133 122.820 0.002 0.000 5.065 58 A HA -0.404 3.916 4.320 0.000 0.000 0.353 58 A C 1.542 179.122 177.584 -0.007 0.000 1.666 58 A CA 2.171 54.204 52.037 -0.007 0.000 0.694 58 A CB -1.531 17.462 19.000 -0.010 0.000 1.495 58 A HN 0.987 nan 8.150 nan 0.000 0.410 59 D N 1.064 121.460 120.400 -0.007 0.000 2.411 59 D HA 0.054 4.694 4.640 0.000 0.000 0.226 59 D C 0.593 176.890 176.300 -0.004 0.000 0.988 59 D CA 1.903 55.900 54.000 -0.006 0.000 0.938 59 D CB -0.446 40.351 40.800 -0.005 0.000 0.883 59 D HN 1.152 nan 8.370 nan 0.000 0.525 60 K N -2.172 118.227 120.400 -0.002 0.000 2.583 60 K HA 0.538 4.858 4.320 0.000 0.000 0.260 60 K C -1.609 174.992 176.600 0.002 0.000 0.931 60 K CA -0.777 55.510 56.287 -0.001 0.000 0.849 60 K CB 1.581 34.080 32.500 -0.001 0.000 1.347 60 K HN -0.105 nan 8.250 nan 0.000 0.425 61 S N 0.565 116.267 115.700 0.003 0.000 2.672 61 S HA 0.581 5.051 4.470 0.000 0.000 0.271 61 S C -1.493 173.109 174.600 0.004 0.000 1.171 61 S CA -0.841 57.362 58.200 0.006 0.000 0.817 61 S CB 1.556 64.762 63.200 0.011 0.000 1.150 61 S HN 0.852 nan 8.310 nan 0.000 0.478 62 S N 0.464 116.168 115.700 0.007 0.000 2.537 62 S HA 0.871 5.341 4.470 0.000 0.000 0.301 62 S C -0.775 173.829 174.600 0.007 0.000 1.092 62 S CA -0.909 57.293 58.200 0.002 0.000 1.048 62 S CB 1.351 64.553 63.200 0.003 0.000 1.053 62 S HN 0.681 nan 8.310 nan 0.000 0.501 63 R N 0.461 120.959 120.500 -0.003 0.000 2.764 63 R HA 0.573 4.913 4.340 0.000 0.000 0.270 63 R C -1.394 174.890 176.300 -0.026 0.000 1.014 63 R CA -1.095 55.007 56.100 0.002 0.000 0.904 63 R CB 1.583 31.886 30.300 0.005 0.000 1.236 63 R HN 0.482 nan 8.270 nan 0.000 0.466 64 K N 1.543 121.935 120.400 -0.014 0.000 2.413 64 K HA 0.412 4.733 4.320 0.000 0.000 0.257 64 K C -1.089 175.427 176.600 -0.140 0.000 0.946 64 K CA -0.392 55.830 56.287 -0.109 0.000 0.823 64 K CB 2.445 34.955 32.500 0.017 0.000 1.109 64 K HN 0.567 nan 8.250 nan 0.000 0.427 65 T N 2.825 117.173 114.554 -0.344 0.000 2.856 65 T HA 0.618 4.968 4.350 0.000 0.000 0.283 65 T C -1.053 173.365 174.700 -0.469 0.000 1.008 65 T CA -0.511 61.460 62.100 -0.214 0.000 0.997 65 T CB 0.620 69.424 68.868 -0.108 0.000 0.992 65 T HN 0.254 nan 8.240 nan 0.000 0.454 66 Y N 0.626 120.923 120.300 -0.005 0.000 2.492 66 Y HA 0.566 5.116 4.550 0.000 0.000 0.346 66 Y C 0.590 176.437 175.900 -0.089 0.000 0.997 66 Y CA -1.245 56.791 58.100 -0.108 0.000 1.025 66 Y CB 1.765 40.193 38.460 -0.052 0.000 1.263 66 Y HN 0.671 nan 8.280 nan 0.000 0.454 67 T N -0.562 113.952 114.554 -0.066 0.000 2.824 67 T HA 0.834 5.184 4.350 0.000 0.000 0.280 67 T C -0.936 173.535 174.700 -0.382 0.000 0.995 67 T CA -0.493 61.559 62.100 -0.079 0.000 1.009 67 T CB 0.799 69.646 68.868 -0.035 0.000 0.955 67 T HN 0.354 nan 8.240 nan 0.000 0.452 68 F N -0.017 119.971 119.950 0.062 0.000 2.691 68 F HA 0.436 4.963 4.527 0.000 0.000 0.334 68 F C 1.282 177.065 175.800 -0.029 0.000 1.107 68 F CA -1.272 56.732 58.000 0.007 0.000 0.991 68 F CB 1.256 40.264 39.000 0.013 0.000 1.400 68 F HN 0.485 nan 8.300 nan 0.000 0.503 69 D N 0.282 120.790 120.400 0.180 0.000 2.178 69 D HA -0.027 4.613 4.640 0.000 0.000 0.202 69 D C 0.180 176.493 176.300 0.022 0.000 0.974 69 D CA 1.834 55.876 54.000 0.070 0.000 0.841 69 D CB 0.237 41.075 40.800 0.064 0.000 0.953 69 D HN 0.252 nan 8.370 nan 0.000 0.478 70 M N -0.265 119.333 119.600 -0.004 0.000 2.465 70 M HA 0.307 4.787 4.480 0.000 0.000 0.284 70 M C -1.546 174.561 176.300 -0.322 0.000 1.212 70 M CA -0.585 54.586 55.300 -0.216 0.000 0.910 70 M CB 3.799 36.225 32.600 -0.290 0.000 1.725 70 M HN -0.431 nan 8.290 nan 0.000 0.477 71 V N 2.143 121.756 119.914 -0.502 0.000 2.638 71 V HA 0.597 4.717 4.120 0.000 0.000 0.306 71 V C -1.566 174.184 176.094 -0.574 0.000 1.052 71 V CA -0.555 61.519 62.300 -0.377 0.000 0.885 71 V CB 2.162 33.927 31.823 -0.096 0.000 0.999 71 V HN 0.635 nan 8.190 nan 0.000 0.424 72 F N 2.439 122.391 119.950 0.004 0.000 2.427 72 F HA 0.712 5.239 4.527 0.000 0.000 0.348 72 F C 0.970 176.767 175.800 -0.004 0.000 1.125 72 F CA -0.563 57.441 58.000 0.007 0.000 0.989 72 F CB 1.690 40.695 39.000 0.008 0.000 1.165 72 F HN 0.600 nan 8.300 nan 0.000 0.442 73 G N 0.965 109.856 108.800 0.152 0.000 2.634 73 G HA2 0.377 4.337 3.960 0.000 0.000 0.255 73 G HA3 0.377 4.337 3.960 0.000 0.000 0.255 73 G C 0.956 175.894 174.900 0.063 0.000 1.205 73 G CA -0.128 45.020 45.100 0.080 0.000 0.884 73 G HN 0.876 nan 8.290 nan 0.000 0.549 74 A N -0.021 122.802 122.820 0.006 0.000 1.986 74 A HA -0.110 4.210 4.320 0.000 0.000 0.220 74 A C 2.500 180.076 177.584 -0.012 0.000 1.171 74 A CA 2.648 54.663 52.037 -0.038 0.000 0.640 74 A CB -0.562 18.384 19.000 -0.091 0.000 0.811 74 A HN 1.303 nan 8.150 nan 0.000 0.451 75 S N -1.297 114.417 115.700 0.023 0.000 2.593 75 S HA 0.086 4.556 4.470 0.000 0.000 0.217 75 S C 0.606 175.236 174.600 0.050 0.000 0.966 75 S CA 0.407 58.627 58.200 0.033 0.000 0.914 75 S CB -0.747 62.479 63.200 0.042 0.000 0.776 75 S HN 0.345 nan 8.310 nan 0.000 0.523 76 T N 3.693 118.291 114.554 0.072 0.000 2.902 76 T HA 0.231 4.581 4.350 0.000 0.000 0.301 76 T C 0.054 174.786 174.700 0.053 0.000 1.012 76 T CA 0.157 62.310 62.100 0.089 0.000 1.151 76 T CB 0.352 69.307 68.868 0.145 0.000 0.946 76 T HN 0.168 nan 8.240 nan 0.000 0.542 77 K N 2.612 123.038 120.400 0.044 0.000 2.098 77 K HA 0.255 4.575 4.320 0.000 0.000 0.257 77 K C 1.595 178.199 176.600 0.008 0.000 0.999 77 K CA -0.595 55.715 56.287 0.039 0.000 0.924 77 K CB 0.527 33.041 32.500 0.023 0.000 1.028 77 K HN 0.387 nan 8.250 nan 0.000 0.466 78 Q N 0.748 120.559 119.800 0.018 0.000 2.112 78 Q HA -0.201 4.140 4.340 0.000 0.000 0.206 78 Q C 1.749 177.726 176.000 -0.039 0.000 0.987 78 Q CA 1.414 57.197 55.803 -0.034 0.000 0.858 78 Q CB -0.394 28.287 28.738 -0.095 0.000 0.905 78 Q HN 0.580 nan 8.270 nan 0.000 0.420 79 I N 1.776 122.322 120.570 -0.040 0.000 2.361 79 I HA -0.231 3.939 4.170 0.000 0.000 0.251 79 I C 1.331 177.467 176.117 0.033 0.000 1.133 79 I CA 1.550 62.839 61.300 -0.017 0.000 1.413 79 I CB -0.229 37.743 38.000 -0.047 0.000 1.073 79 I HN 0.054 nan 8.210 nan 0.000 0.424 80 D N -0.385 120.018 120.400 0.005 0.000 2.194 80 D HA -0.068 4.572 4.640 0.000 0.000 0.204 80 D C 2.381 178.641 176.300 -0.067 0.000 0.964 80 D CA 1.089 55.101 54.000 0.019 0.000 0.846 80 D CB -0.007 40.825 40.800 0.053 0.000 0.962 80 D HN 0.288 nan 8.370 nan 0.000 0.490 81 V N 0.766 120.547 119.914 -0.221 0.000 2.358 81 V HA -0.245 3.875 4.120 0.000 0.000 0.246 81 V C 2.196 178.173 176.094 -0.196 0.000 1.047 81 V CA 1.219 63.230 62.300 -0.481 0.000 1.035 81 V CB -0.561 30.978 31.823 -0.473 0.000 0.658 81 V HN 0.156 nan 8.190 nan 0.000 0.452 82 Y N 1.238 121.448 120.300 -0.150 0.000 2.163 82 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 82 Y C 2.718 178.595 175.900 -0.038 0.000 1.136 82 Y CA 1.779 59.829 58.100 -0.084 0.000 1.147 82 Y CB -0.173 38.243 38.460 -0.073 0.000 0.987 82 Y HN 0.086 nan 8.280 nan 0.000 0.509 83 R N -0.590 119.996 120.500 0.144 0.000 2.083 83 R HA -0.154 4.187 4.340 0.000 0.000 0.237 83 R C 2.447 178.759 176.300 0.020 0.000 1.137 83 R CA 1.813 57.973 56.100 0.100 0.000 0.951 83 R CB -0.527 29.841 30.300 0.113 0.000 0.851 83 R HN 0.241 nan 8.270 nan 0.000 0.434 84 S N -0.165 115.568 115.700 0.055 0.000 2.368 84 S HA -0.060 4.410 4.470 0.000 0.000 0.224 84 S C 1.988 176.637 174.600 0.082 0.000 1.029 84 S CA 1.156 59.429 58.200 0.123 0.000 0.988 84 S CB 0.135 63.536 63.200 0.335 0.000 0.838 84 S HN 0.084 nan 8.310 nan 0.000 0.462 85 V N 0.454 120.372 119.914 0.007 0.000 2.690 85 V HA 0.086 4.206 4.120 0.000 0.000 0.240 85 V C 2.097 178.101 176.094 -0.149 0.000 1.078 85 V CA 0.651 62.938 62.300 -0.022 0.000 1.102 85 V CB -0.250 31.577 31.823 0.008 0.000 0.800 85 V HN 0.295 nan 8.190 nan 0.000 0.479 86 V N -1.137 118.567 119.914 -0.350 0.000 2.446 86 V HA -0.175 3.945 4.120 0.000 0.000 0.244 86 V C 2.530 178.320 176.094 -0.507 0.000 1.039 86 V CA 1.552 63.540 62.300 -0.520 0.000 1.045 86 V CB -0.733 30.537 31.823 -0.922 0.000 0.681 86 V HN 0.575 nan 8.190 nan 0.000 0.459 87 C N 0.575 119.545 119.300 -0.550 0.000 2.376 87 C HA -0.141 4.319 4.460 0.000 0.000 0.275 87 C C 0.701 175.629 174.990 -0.102 0.000 1.200 87 C CA 2.014 60.900 59.018 -0.219 0.000 1.756 87 C CB -1.911 25.795 27.740 -0.058 0.000 2.050 87 C HN 0.459 nan 8.230 nan 0.000 0.460 88 P HA -0.055 nan 4.420 nan 0.000 0.217 88 P C 1.447 178.729 177.300 -0.031 0.000 1.150 88 P CA 1.385 64.464 63.100 -0.036 0.000 0.832 88 P CB -0.186 31.500 31.700 -0.023 0.000 0.787 89 I N -1.536 118.998 120.570 -0.060 0.000 2.252 89 I HA -0.191 3.979 4.170 0.000 0.000 0.245 89 I C 2.161 178.262 176.117 -0.026 0.000 1.102 89 I CA 0.942 62.218 61.300 -0.039 0.000 1.385 89 I CB -0.555 37.410 38.000 -0.059 0.000 1.064 89 I HN -0.065 nan 8.210 nan 0.000 0.414 90 L N 0.789 121.983 121.223 -0.050 0.000 2.093 90 L HA -0.200 4.141 4.340 0.000 0.000 0.208 90 L C 1.919 178.781 176.870 -0.013 0.000 1.085 90 L CA 1.937 56.765 54.840 -0.020 0.000 0.755 90 L CB -0.766 41.299 42.059 0.010 0.000 0.904 90 L HN 0.157 nan 8.230 nan 0.000 0.435 91 D N -0.209 120.187 120.400 -0.008 0.000 2.144 91 D HA -0.196 4.445 4.640 0.000 0.000 0.199 91 D C 2.042 178.355 176.300 0.021 0.000 0.984 91 D CA 1.392 55.391 54.000 -0.001 0.000 0.834 91 D CB 0.082 40.887 40.800 0.008 0.000 0.955 91 D HN 0.546 nan 8.370 nan 0.000 0.465 92 E N 0.098 120.333 120.200 0.059 0.000 2.106 92 E HA -0.088 4.262 4.350 0.000 0.000 0.192 92 E C 2.302 178.981 176.600 0.132 0.000 0.984 92 E CA 0.370 56.871 56.400 0.167 0.000 0.806 92 E CB 0.200 30.000 29.700 0.167 0.000 0.750 92 E HN 0.066 nan 8.360 nan 0.000 0.458 93 V N 1.580 121.523 119.914 0.048 0.000 2.343 93 V HA -0.254 3.866 4.120 0.000 0.000 0.247 93 V C 2.207 178.257 176.094 -0.073 0.000 1.051 93 V CA 1.505 63.805 62.300 -0.000 0.000 1.036 93 V CB -0.356 31.459 31.823 -0.013 0.000 0.654 93 V HN 0.290 nan 8.190 nan 0.000 0.451 94 I N -0.620 119.902 120.570 -0.079 0.000 2.567 94 I HA -0.252 3.918 4.170 0.000 0.000 0.257 94 I C 2.241 178.266 176.117 -0.153 0.000 1.184 94 I CA 1.450 62.678 61.300 -0.120 0.000 1.451 94 I CB -0.226 37.705 38.000 -0.114 0.000 1.089 94 I HN 0.309 nan 8.210 nan 0.000 0.441 95 M N -0.138 119.354 119.600 -0.180 0.000 2.619 95 M HA 0.092 4.572 4.480 0.000 0.000 0.251 95 M C 1.305 177.271 176.300 -0.556 0.000 1.106 95 M CA 0.900 56.011 55.300 -0.315 0.000 1.086 95 M CB 0.120 32.556 32.600 -0.273 0.000 1.465 95 M HN 0.450 nan 8.290 nan 0.000 0.506 96 G N 0.070 108.605 108.800 -0.442 0.000 2.135 96 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 96 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 96 G C -0.551 174.119 174.900 -0.384 0.000 1.004 96 G CA -0.620 44.243 45.100 -0.395 0.000 0.677 96 G HN 0.355 nan 8.290 nan 0.000 0.512 97 Y N 0.200 120.472 120.300 -0.046 0.000 2.568 97 Y HA 0.684 5.234 4.550 0.000 0.000 0.327 97 Y C 0.543 176.417 175.900 -0.044 0.000 1.163 97 Y CA -1.820 56.257 58.100 -0.040 0.000 1.219 97 Y CB 0.880 39.322 38.460 -0.031 0.000 1.308 97 Y HN 0.053 nan 8.280 nan 0.000 0.503 98 N N 0.310 119.098 118.700 0.146 0.000 2.430 98 N HA 0.525 5.265 4.740 0.000 0.000 0.292 98 N C -1.345 174.191 175.510 0.043 0.000 1.051 98 N CA -0.146 52.937 53.050 0.055 0.000 0.917 98 N CB 1.466 39.969 38.487 0.025 0.000 1.164 98 N HN 0.497 nan 8.380 nan 0.000 0.484 99 C N 0.206 119.515 119.300 0.016 0.000 2.898 99 C HA 0.718 5.178 4.460 0.000 0.000 0.304 99 C C -0.052 174.916 174.990 -0.037 0.000 1.237 99 C CA -0.516 58.501 59.018 -0.001 0.000 1.529 99 C CB 2.048 29.791 27.740 0.006 0.000 2.021 99 C HN 0.620 nan 8.230 nan 0.000 0.474 100 T N 2.011 116.528 114.554 -0.061 0.000 2.952 100 T HA 0.647 4.997 4.350 0.000 0.000 0.305 100 T C -1.099 173.509 174.700 -0.154 0.000 1.064 100 T CA -0.213 61.790 62.100 -0.162 0.000 1.008 100 T CB 1.008 69.717 68.868 -0.266 0.000 1.078 100 T HN 0.484 nan 8.240 nan 0.000 0.459 101 I N 2.892 123.342 120.570 -0.199 0.000 2.466 101 I HA 0.497 4.667 4.170 0.000 0.000 0.289 101 I C -1.164 174.874 176.117 -0.132 0.000 1.026 101 I CA -0.753 60.498 61.300 -0.082 0.000 1.078 101 I CB 1.479 39.463 38.000 -0.027 0.000 1.249 101 I HN 0.493 nan 8.210 nan 0.000 0.429 102 F N 4.135 124.129 119.950 0.074 0.000 2.450 102 F HA 0.704 5.231 4.527 0.000 0.000 0.332 102 F C 0.481 176.343 175.800 0.105 0.000 1.093 102 F CA -0.615 57.446 58.000 0.101 0.000 1.003 102 F CB 1.866 40.941 39.000 0.125 0.000 1.151 102 F HN 0.395 nan 8.300 nan 0.000 0.474 103 A N 3.385 126.395 122.820 0.316 0.000 2.287 103 A HA 0.611 4.931 4.320 0.000 0.000 0.317 103 A C -1.980 175.742 177.584 0.230 0.000 1.220 103 A CA -0.509 51.653 52.037 0.209 0.000 0.835 103 A CB 0.262 19.337 19.000 0.125 0.000 1.180 103 A HN 0.710 nan 8.150 nan 0.000 0.500 104 Y N 1.832 122.167 120.300 0.058 0.000 2.425 104 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 104 Y C 0.224 176.086 175.900 -0.063 0.000 0.969 104 Y CA 0.354 58.444 58.100 -0.017 0.000 1.052 104 Y CB 1.988 40.418 38.460 -0.050 0.000 1.215 104 Y HN 1.343 nan 8.280 nan 0.000 0.451 105 G N 4.264 112.682 108.800 -0.636 0.000 2.336 105 G HA2 0.122 4.082 3.960 0.000 0.000 0.300 105 G HA3 0.122 4.082 3.960 0.000 0.000 0.300 105 G C -1.946 172.736 174.900 -0.363 0.000 1.375 105 G CA -1.067 43.806 45.100 -0.378 0.000 0.885 105 G HN 0.814 nan 8.290 nan 0.000 0.599 106 Q N 0.044 119.710 119.800 -0.225 0.000 2.392 106 Q HA 0.425 4.765 4.340 0.000 0.000 0.262 106 Q C 0.258 176.179 176.000 -0.131 0.000 1.003 106 Q CA 0.251 55.952 55.803 -0.170 0.000 0.888 106 Q CB 0.347 29.020 28.738 -0.108 0.000 1.260 106 Q HN 0.504 nan 8.270 nan 0.000 0.435 107 T N 2.789 117.273 114.554 -0.116 0.000 2.908 107 T HA 0.265 4.615 4.350 0.000 0.000 0.301 107 T C 0.899 175.562 174.700 -0.060 0.000 1.019 107 T CA 1.036 63.086 62.100 -0.084 0.000 1.152 107 T CB 0.183 69.009 68.868 -0.071 0.000 0.966 107 T HN 0.979 nan 8.240 nan 0.000 0.540 108 G N 2.399 111.171 108.800 -0.047 0.000 2.157 108 G HA2 -0.301 3.659 3.960 0.000 0.000 0.239 108 G HA3 -0.301 3.659 3.960 0.000 0.000 0.239 108 G C 0.819 175.689 174.900 -0.050 0.000 0.982 108 G CA 0.539 45.616 45.100 -0.038 0.000 0.650 108 G HN 0.990 nan 8.290 nan 0.000 0.527 109 T N -2.403 112.118 114.554 -0.055 0.000 3.060 109 T HA 0.487 4.837 4.350 0.000 0.000 0.249 109 T C 1.940 176.610 174.700 -0.049 0.000 1.079 109 T CA 1.414 63.476 62.100 -0.063 0.000 1.013 109 T CB 0.749 69.578 68.868 -0.065 0.000 0.975 109 T HN 2.120 nan 8.240 nan 0.000 0.518 110 G N 1.433 110.224 108.800 -0.015 0.000 2.145 110 G HA2 -0.184 3.776 3.960 0.000 0.000 0.145 110 G HA3 -0.184 3.776 3.960 0.000 0.000 0.145 110 G C 0.674 175.631 174.900 0.095 0.000 1.017 110 G CA 0.102 45.231 45.100 0.048 0.000 0.682 110 G HN 0.460 nan 8.290 nan 0.000 0.504 111 K N -0.262 120.167 120.400 0.049 0.000 2.002 111 K HA -0.047 4.273 4.320 0.000 0.000 0.209 111 K C 2.524 179.163 176.600 0.065 0.000 1.048 111 K CA 1.884 58.200 56.287 0.049 0.000 0.930 111 K CB -0.263 32.245 32.500 0.013 0.000 0.714 111 K HN 0.286 nan 8.250 nan 0.000 0.438 112 T N 1.012 115.606 114.554 0.066 0.000 2.821 112 T HA -0.114 4.236 4.350 0.000 0.000 0.267 112 T C 1.469 176.208 174.700 0.065 0.000 1.046 112 T CA 0.921 63.054 62.100 0.056 0.000 1.139 112 T CB -0.289 68.610 68.868 0.051 0.000 0.871 112 T HN 0.172 nan 8.240 nan 0.000 0.454 113 F N 2.011 121.952 119.950 -0.015 0.000 2.134 113 F HA -0.163 4.364 4.527 0.000 0.000 0.299 113 F C 2.413 178.199 175.800 -0.023 0.000 1.097 113 F CA 1.311 59.301 58.000 -0.017 0.000 1.264 113 F CB -0.572 38.416 39.000 -0.020 0.000 1.001 113 F HN 0.056 nan 8.300 nan 0.000 0.479 114 T N 0.701 115.332 114.554 0.128 0.000 2.770 114 T HA -0.138 4.212 4.350 0.000 0.000 0.263 114 T C 1.966 176.635 174.700 -0.051 0.000 1.039 114 T CA 1.573 63.692 62.100 0.031 0.000 1.142 114 T CB -0.117 68.792 68.868 0.068 0.000 0.868 114 T HN 0.119 nan 8.240 nan 0.000 0.435 115 M N 0.870 120.454 119.600 -0.027 0.000 2.254 115 M HA 0.115 4.595 4.480 0.000 0.000 0.265 115 M C 1.864 178.106 176.300 -0.097 0.000 1.066 115 M CA 1.392 56.666 55.300 -0.043 0.000 1.123 115 M CB -0.797 31.799 32.600 -0.007 0.000 1.388 115 M HN 0.348 nan 8.290 nan 0.000 0.425 116 E N -0.721 119.411 120.200 -0.113 0.000 2.288 116 E HA 0.362 4.712 4.350 0.000 0.000 0.200 116 E C 0.845 177.332 176.600 -0.188 0.000 0.880 116 E CA 0.375 56.693 56.400 -0.138 0.000 0.971 116 E CB 0.575 30.221 29.700 -0.090 0.000 0.954 116 E HN 0.452 nan 8.360 nan 0.000 0.489 117 G N 1.271 109.893 108.800 -0.297 0.000 2.728 117 G HA2 -0.202 3.758 3.960 0.000 0.000 0.294 117 G HA3 -0.202 3.758 3.960 0.000 0.000 0.294 117 G C -0.681 174.052 174.900 -0.280 0.000 1.342 117 G CA -0.256 44.537 45.100 -0.512 0.000 0.866 117 G HN 0.165 nan 8.290 nan 0.000 0.534 118 E N -0.813 119.243 120.200 -0.241 0.000 2.459 118 E HA 0.644 4.995 4.350 0.000 0.000 0.275 118 E C -0.446 176.159 176.600 0.008 0.000 0.987 118 E CA -1.221 55.160 56.400 -0.032 0.000 0.828 118 E CB 1.161 30.911 29.700 0.083 0.000 1.428 118 E HN 0.418 nan 8.360 nan 0.000 0.457 119 R N 0.439 120.979 120.500 0.068 0.000 2.428 119 R HA 0.441 4.781 4.340 0.000 0.000 0.294 119 R C -0.538 175.821 176.300 0.097 0.000 1.000 119 R CA -0.572 55.578 56.100 0.085 0.000 0.960 119 R CB 1.265 31.633 30.300 0.113 0.000 1.076 119 R HN 0.382 nan 8.270 nan 0.000 0.475 120 S N 3.795 119.564 115.700 0.113 0.000 2.562 120 S HA 0.205 4.675 4.470 0.000 0.000 0.281 120 S C -1.993 172.688 174.600 0.134 0.000 1.333 120 S CA -0.745 57.546 58.200 0.152 0.000 1.052 120 S CB 0.414 63.780 63.200 0.277 0.000 0.884 120 S HN 0.316 nan 8.310 nan 0.000 0.506 121 P HA 0.183 nan 4.420 nan 0.000 0.270 121 P C 0.202 177.536 177.300 0.057 0.000 1.223 121 P CA 0.071 63.216 63.100 0.076 0.000 0.785 121 P CB 0.200 31.939 31.700 0.064 0.000 0.923 122 N N 0.721 119.445 118.700 0.040 0.000 2.741 122 N HA -0.217 4.523 4.740 0.000 0.000 0.250 122 N C -0.650 174.864 175.510 0.007 0.000 1.115 122 N CA 1.217 54.278 53.050 0.018 0.000 0.724 122 N CB -1.677 36.813 38.487 0.005 0.000 1.090 122 N HN 0.611 nan 8.380 nan 0.000 0.558 123 E N -1.575 118.641 120.200 0.026 0.000 2.328 123 E HA -0.350 4.000 4.350 0.000 0.000 0.233 123 E C 0.693 177.273 176.600 -0.032 0.000 1.219 123 E CA 0.898 57.308 56.400 0.017 0.000 0.717 123 E CB -0.971 28.736 29.700 0.011 0.000 1.210 123 E HN 0.747 nan 8.360 nan 0.000 0.381 124 E N -0.493 119.674 120.200 -0.054 0.000 2.150 124 E HA -0.135 4.215 4.350 0.000 0.000 0.193 124 E C 0.029 176.357 176.600 -0.454 0.000 0.985 124 E CA 1.054 57.297 56.400 -0.262 0.000 0.814 124 E CB 0.295 29.817 29.700 -0.297 0.000 0.752 124 E HN 0.374 nan 8.360 nan 0.000 0.466 125 Y N -0.541 119.738 120.300 -0.036 0.000 2.576 125 Y HA 0.240 4.790 4.550 0.000 0.000 0.346 125 Y C 0.341 176.193 175.900 -0.080 0.000 1.018 125 Y CA -1.002 57.059 58.100 -0.065 0.000 1.050 125 Y CB 1.637 40.051 38.460 -0.077 0.000 1.280 125 Y HN -0.176 nan 8.280 nan 0.000 0.474 126 T N -1.826 112.762 114.554 0.056 0.000 2.849 126 T HA 0.014 4.364 4.350 0.000 0.000 0.284 126 T C 1.089 175.723 174.700 -0.111 0.000 1.004 126 T CA -0.653 61.415 62.100 -0.053 0.000 1.021 126 T CB 0.613 69.406 68.868 -0.125 0.000 1.013 126 T HN 0.950 nan 8.240 nan 0.000 0.527 127 W N 1.192 122.307 121.300 -0.308 0.000 2.342 127 W HA -0.108 4.552 4.660 0.000 0.000 0.297 127 W C 1.114 177.488 176.519 -0.242 0.000 1.213 127 W CA 1.332 58.451 57.345 -0.377 0.000 1.251 127 W CB -0.914 28.084 29.460 -0.770 0.000 1.136 127 W HN 0.814 nan 8.180 nan 0.000 0.526 128 E N 0.375 119.823 120.200 -1.252 0.000 2.153 128 E HA -0.172 4.178 4.350 0.000 0.000 0.194 128 E C 1.748 177.929 176.600 -0.699 0.000 0.988 128 E CA 1.188 56.809 56.400 -1.297 0.000 0.811 128 E CB -0.113 28.883 29.700 -1.173 0.000 0.746 128 E HN 0.205 nan 8.360 nan 0.000 0.466 129 E N 0.692 120.629 120.200 -0.437 0.000 2.498 129 E HA 0.005 4.355 4.350 0.000 0.000 0.203 129 E C -0.351 176.039 176.600 -0.350 0.000 1.013 129 E CA -0.016 56.205 56.400 -0.299 0.000 0.927 129 E CB 0.315 29.942 29.700 -0.122 0.000 1.012 129 E HN 0.089 nan 8.360 nan 0.000 0.482 130 D N 2.241 122.454 120.400 -0.313 0.000 2.382 130 D HA -0.008 4.632 4.640 0.000 0.000 0.259 130 D C -1.399 174.648 176.300 -0.422 0.000 1.224 130 D CA -1.504 52.260 54.000 -0.393 0.000 0.894 130 D CB 1.417 42.133 40.800 -0.141 0.000 1.127 130 D HN -0.028 nan 8.370 nan 0.000 0.487 131 P HA -0.081 nan 4.420 nan 0.000 0.225 131 P C 1.354 178.531 177.300 -0.205 0.000 1.148 131 P CA 0.544 63.434 63.100 -0.350 0.000 0.779 131 P CB 0.397 31.882 31.700 -0.357 0.000 0.780 132 L N -1.228 119.887 121.223 -0.182 0.000 2.592 132 L HA 0.217 4.557 4.340 0.000 0.000 0.227 132 L C 1.312 178.023 176.870 -0.266 0.000 1.127 132 L CA -0.431 54.323 54.840 -0.144 0.000 0.884 132 L CB -0.523 41.520 42.059 -0.026 0.000 1.065 132 L HN -0.133 nan 8.230 nan 0.000 0.457 133 A N 0.493 123.191 122.820 -0.202 0.000 2.531 133 A HA 0.440 4.760 4.320 0.000 0.000 0.236 133 A C 0.757 178.207 177.584 -0.224 0.000 1.062 133 A CA 0.538 52.475 52.037 -0.166 0.000 0.760 133 A CB 0.106 19.048 19.000 -0.097 0.000 0.995 133 A HN 0.278 nan 8.150 nan 0.000 0.501 134 G N -0.112 108.561 108.800 -0.211 0.000 2.702 134 G HA2 0.448 4.408 3.960 0.000 0.000 0.254 134 G HA3 0.448 4.408 3.960 0.000 0.000 0.254 134 G C 0.922 175.771 174.900 -0.083 0.000 1.380 134 G CA -0.356 44.624 45.100 -0.199 0.000 1.042 134 G HN 0.621 nan 8.290 nan 0.000 0.557 135 I N -0.180 120.369 120.570 -0.035 0.000 2.163 135 I HA -0.194 3.977 4.170 0.000 0.000 0.243 135 I C 2.646 178.782 176.117 0.032 0.000 1.085 135 I CA 1.144 62.487 61.300 0.072 0.000 1.347 135 I CB -0.258 37.763 38.000 0.035 0.000 1.044 135 I HN 0.356 nan 8.210 nan 0.000 0.408 136 I N 1.040 121.549 120.570 -0.103 0.000 2.099 136 I HA -0.209 3.961 4.170 0.000 0.000 0.239 136 I C -0.216 175.831 176.117 -0.117 0.000 1.066 136 I CA 1.654 62.815 61.300 -0.231 0.000 1.324 136 I CB -1.898 35.775 38.000 -0.545 0.000 1.037 136 I HN 0.192 nan 8.210 nan 0.000 0.401 137 P HA -0.155 nan 4.420 nan 0.000 0.217 137 P C 1.467 178.890 177.300 0.205 0.000 1.150 137 P CA 1.606 64.774 63.100 0.113 0.000 0.832 137 P CB -0.173 31.631 31.700 0.172 0.000 0.787 138 R N -0.571 119.945 120.500 0.026 0.000 2.092 138 R HA -0.039 4.301 4.340 0.000 0.000 0.231 138 R C 2.489 178.737 176.300 -0.087 0.000 1.119 138 R CA 1.833 57.826 56.100 -0.178 0.000 0.970 138 R CB -1.112 28.859 30.300 -0.550 0.000 0.864 138 R HN 0.206 nan 8.270 nan 0.000 0.440 139 T N 1.579 116.207 114.554 0.123 0.000 2.737 139 T HA -0.076 4.274 4.350 0.000 0.000 0.265 139 T C 1.882 176.693 174.700 0.184 0.000 1.038 139 T CA 1.039 63.285 62.100 0.244 0.000 1.144 139 T CB -0.151 68.850 68.868 0.223 0.000 0.866 139 T HN 0.112 nan 8.240 nan 0.000 0.434 140 L N 0.281 121.626 121.223 0.204 0.000 2.046 140 L HA -0.155 4.185 4.340 0.000 0.000 0.208 140 L C 2.714 179.832 176.870 0.413 0.000 1.077 140 L CA 1.478 56.484 54.840 0.277 0.000 0.747 140 L CB -0.710 41.535 42.059 0.310 0.000 0.896 140 L HN 0.414 nan 8.230 nan 0.000 0.432 141 H N 0.062 119.336 119.070 0.340 0.000 2.353 141 H HA -0.152 4.404 4.556 0.000 0.000 0.300 141 H C 2.209 177.664 175.328 0.212 0.000 1.090 141 H CA 1.476 57.720 56.048 0.327 0.000 1.327 141 H CB 0.281 30.127 29.762 0.141 0.000 1.383 141 H HN 0.333 nan 8.280 nan 0.000 0.508 142 Q N 0.538 120.479 119.800 0.234 0.000 2.124 142 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 142 Q C 2.765 178.784 176.000 0.030 0.000 0.977 142 Q CA 0.826 56.709 55.803 0.133 0.000 0.850 142 Q CB -0.132 28.688 28.738 0.138 0.000 0.901 142 Q HN 0.582 nan 8.270 nan 0.000 0.429 143 I N -0.082 120.466 120.570 -0.036 0.000 2.163 143 I HA -0.294 3.876 4.170 0.000 0.000 0.243 143 I C 1.885 177.770 176.117 -0.387 0.000 1.085 143 I CA 1.293 62.433 61.300 -0.267 0.000 1.347 143 I CB -0.366 37.398 38.000 -0.393 0.000 1.044 143 I HN 0.078 nan 8.210 nan 0.000 0.408 144 F N 0.776 120.693 119.950 -0.055 0.000 2.234 144 F HA -0.150 4.377 4.527 0.000 0.000 0.299 144 F C 2.598 178.369 175.800 -0.049 0.000 1.087 144 F CA 1.052 59.056 58.000 0.007 0.000 1.340 144 F CB -0.459 38.569 39.000 0.047 0.000 1.031 144 F HN 0.031 nan 8.300 nan 0.000 0.500 145 E N 0.706 120.947 120.200 0.068 0.000 2.047 145 E HA -0.150 4.201 4.350 0.000 0.000 0.191 145 E C 2.059 178.661 176.600 0.002 0.000 0.987 145 E CA 1.057 57.477 56.400 0.032 0.000 0.799 145 E CB -0.387 29.337 29.700 0.041 0.000 0.752 145 E HN 0.427 nan 8.360 nan 0.000 0.449 146 K N 0.387 120.760 120.400 -0.045 0.000 2.211 146 K HA 0.002 4.322 4.320 0.000 0.000 0.203 146 K C 1.649 178.178 176.600 -0.118 0.000 1.050 146 K CA 0.629 56.873 56.287 -0.071 0.000 0.945 146 K CB 0.077 32.526 32.500 -0.084 0.000 0.732 146 K HN 0.082 nan 8.250 nan 0.000 0.451 147 L N 0.769 121.867 121.223 -0.208 0.000 2.872 147 L HA 0.116 4.456 4.340 0.000 0.000 0.245 147 L C 1.168 178.054 176.870 0.027 0.000 1.211 147 L CA -0.185 54.511 54.840 -0.239 0.000 1.013 147 L CB 0.152 41.715 42.059 -0.826 0.000 1.326 147 L HN 0.062 nan 8.230 nan 0.000 0.525 148 T N 0.900 115.495 114.554 0.069 0.000 2.665 148 T HA -0.159 4.192 4.350 0.000 0.000 0.268 148 T C 0.640 175.420 174.700 0.133 0.000 1.035 148 T CA 2.058 64.241 62.100 0.139 0.000 1.151 148 T CB -0.135 68.787 68.868 0.090 0.000 0.862 148 T HN 0.578 nan 8.240 nan 0.000 0.438 149 D N -0.053 120.399 120.400 0.086 0.000 3.404 149 D HA 0.054 4.694 4.640 0.000 0.000 0.329 149 D C 0.067 176.399 176.300 0.052 0.000 1.421 149 D CA -0.510 53.535 54.000 0.075 0.000 0.742 149 D CB -1.097 39.738 40.800 0.058 0.000 1.290 149 D HN 0.294 nan 8.370 nan 0.000 0.600 150 N N 0.695 119.424 118.700 0.048 0.000 2.270 150 N HA 0.197 4.937 4.740 0.000 0.000 0.198 150 N C 1.436 176.966 175.510 0.033 0.000 1.117 150 N CA 0.411 53.478 53.050 0.028 0.000 0.845 150 N CB 0.339 38.830 38.487 0.006 0.000 0.980 150 N HN 0.424 nan 8.380 nan 0.000 0.486 151 G N -0.717 108.114 108.800 0.052 0.000 2.175 151 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 151 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 151 G C -0.287 174.650 174.900 0.062 0.000 0.982 151 G CA 0.397 45.526 45.100 0.050 0.000 0.641 151 G HN 0.428 nan 8.290 nan 0.000 0.527 152 T N 2.324 116.928 114.554 0.084 0.000 2.753 152 T HA 0.481 4.832 4.350 0.000 0.000 0.297 152 T C 0.074 174.907 174.700 0.222 0.000 0.981 152 T CA -0.426 61.737 62.100 0.106 0.000 0.956 152 T CB 1.406 70.306 68.868 0.054 0.000 0.936 152 T HN 0.311 nan 8.240 nan 0.000 0.463 153 E N 3.184 123.485 120.200 0.168 0.000 2.373 153 E HA 0.457 4.807 4.350 0.000 0.000 0.267 153 E C -0.461 176.287 176.600 0.246 0.000 1.032 153 E CA -0.060 56.432 56.400 0.154 0.000 0.889 153 E CB 0.888 30.625 29.700 0.061 0.000 0.984 153 E HN 0.652 nan 8.360 nan 0.000 0.425 154 F N -1.516 118.449 119.950 0.024 0.000 2.713 154 F HA 0.533 5.060 4.527 0.000 0.000 0.311 154 F C -1.100 174.717 175.800 0.028 0.000 1.141 154 F CA -1.042 56.968 58.000 0.017 0.000 0.939 154 F CB 1.187 40.174 39.000 -0.022 0.000 1.325 154 F HN 0.266 nan 8.300 nan 0.000 0.453 155 S N 0.895 116.662 115.700 0.112 0.000 2.549 155 S HA 0.869 5.339 4.470 0.000 0.000 0.280 155 S C -1.804 172.890 174.600 0.158 0.000 1.109 155 S CA -0.735 57.474 58.200 0.015 0.000 0.905 155 S CB 1.658 64.845 63.200 -0.022 0.000 1.081 155 S HN 0.872 nan 8.310 nan 0.000 0.477 156 V N 2.443 122.421 119.914 0.107 0.000 2.540 156 V HA 0.604 4.724 4.120 0.000 0.000 0.302 156 V C -0.423 175.708 176.094 0.061 0.000 1.035 156 V CA -0.577 61.786 62.300 0.104 0.000 0.873 156 V CB 1.615 33.487 31.823 0.082 0.000 0.992 156 V HN 0.938 nan 8.190 nan 0.000 0.428 157 K N 3.113 123.549 120.400 0.060 0.000 2.422 157 K HA 0.837 5.157 4.320 0.000 0.000 0.251 157 K C -1.173 175.428 176.600 0.003 0.000 0.933 157 K CA -0.739 55.559 56.287 0.018 0.000 0.798 157 K CB 2.776 35.283 32.500 0.012 0.000 1.238 157 K HN 0.598 nan 8.250 nan 0.000 0.428 158 V N -1.458 118.428 119.914 -0.048 0.000 2.914 158 V HA 0.834 4.955 4.120 0.000 0.000 0.314 158 V C -0.679 175.258 176.094 -0.261 0.000 1.084 158 V CA -0.668 61.528 62.300 -0.174 0.000 0.963 158 V CB 1.755 33.475 31.823 -0.170 0.000 1.025 158 V HN 0.897 nan 8.190 nan 0.000 0.432 159 S N 2.933 118.380 115.700 -0.422 0.000 2.556 159 S HA 0.849 5.319 4.470 0.000 0.000 0.271 159 S C -1.403 172.923 174.600 -0.457 0.000 1.135 159 S CA -0.729 57.281 58.200 -0.318 0.000 0.858 159 S CB 1.876 64.978 63.200 -0.164 0.000 1.114 159 S HN 1.671 nan 8.310 nan 0.000 0.468 160 L N 2.294 123.363 121.223 -0.257 0.000 2.427 160 L HA 0.689 5.029 4.340 0.000 0.000 0.264 160 L C -1.617 175.250 176.870 -0.005 0.000 0.989 160 L CA -0.721 54.031 54.840 -0.146 0.000 0.865 160 L CB 1.216 43.239 42.059 -0.059 0.000 1.209 160 L HN 0.859 nan 8.230 nan 0.000 0.430 161 L N 4.428 125.666 121.223 0.026 0.000 2.295 161 L HA 0.641 4.981 4.340 0.000 0.000 0.285 161 L C -0.617 176.340 176.870 0.146 0.000 1.035 161 L CA 0.281 55.170 54.840 0.081 0.000 0.806 161 L CB 1.307 43.396 42.059 0.050 0.000 1.214 161 L HN 0.648 nan 8.230 nan 0.000 0.426 162 E N 5.796 126.130 120.200 0.223 0.000 2.256 162 E HA 0.499 4.849 4.350 0.000 0.000 0.267 162 E C -1.226 175.588 176.600 0.358 0.000 0.892 162 E CA -0.687 55.880 56.400 0.279 0.000 0.775 162 E CB 2.681 32.574 29.700 0.321 0.000 1.207 162 E HN 0.506 nan 8.360 nan 0.000 0.420 163 I N 2.370 123.133 120.570 0.322 0.000 2.389 163 I HA 0.328 4.498 4.170 0.000 0.000 0.288 163 I C -1.225 175.116 176.117 0.374 0.000 0.999 163 I CA -0.924 60.582 61.300 0.342 0.000 1.129 163 I CB 0.992 39.153 38.000 0.269 0.000 1.288 163 I HN 0.496 nan 8.210 nan 0.000 0.444 164 Y N 6.745 127.236 120.300 0.318 0.000 2.354 164 Y HA 0.319 4.869 4.550 0.000 0.000 0.330 164 Y C 0.459 176.503 175.900 0.240 0.000 1.011 164 Y CA -0.680 57.541 58.100 0.201 0.000 1.099 164 Y CB 1.076 39.640 38.460 0.172 0.000 1.179 164 Y HN 0.651 nan 8.280 nan 0.000 0.442 165 N N 4.799 123.291 118.700 -0.347 0.000 2.735 165 N HA -0.212 4.528 4.740 0.000 0.000 0.248 165 N C -0.395 175.118 175.510 0.005 0.000 1.083 165 N CA 1.613 54.536 53.050 -0.212 0.000 0.703 165 N CB -0.448 37.915 38.487 -0.207 0.000 1.005 165 N HN 0.943 nan 8.380 nan 0.000 0.550 166 E N -2.009 118.219 120.200 0.046 0.000 3.170 166 E HA -0.232 4.118 4.350 0.000 0.000 0.284 166 E C -0.373 176.255 176.600 0.047 0.000 0.967 166 E CA 1.271 57.702 56.400 0.052 0.000 0.919 166 E CB -1.262 28.448 29.700 0.018 0.000 1.469 166 E HN 0.713 nan 8.360 nan 0.000 0.444 167 E N -0.192 120.073 120.200 0.109 0.000 2.207 167 E HA 0.586 4.936 4.350 0.000 0.000 0.270 167 E C 0.223 176.749 176.600 -0.122 0.000 0.927 167 E CA -0.792 55.590 56.400 -0.029 0.000 0.799 167 E CB 1.444 31.156 29.700 0.019 0.000 1.172 167 E HN -0.005 nan 8.360 nan 0.000 0.404 168 L N 2.650 123.648 121.223 -0.375 0.000 2.307 168 L HA 0.520 4.860 4.340 0.000 0.000 0.284 168 L C -0.861 175.651 176.870 -0.597 0.000 1.023 168 L CA -0.594 54.079 54.840 -0.278 0.000 0.810 168 L CB 0.409 42.382 42.059 -0.144 0.000 1.231 168 L HN 0.415 nan 8.230 nan 0.000 0.423 169 F N 0.373 120.384 119.950 0.101 0.000 2.563 169 F HA 0.344 4.871 4.527 0.000 0.000 0.316 169 F C -0.077 175.761 175.800 0.064 0.000 1.076 169 F CA -0.922 57.128 58.000 0.083 0.000 0.921 169 F CB 1.753 40.819 39.000 0.110 0.000 1.209 169 F HN 0.319 nan 8.300 nan 0.000 0.462 170 D N 2.636 123.157 120.400 0.202 0.000 2.427 170 D HA 0.237 4.877 4.640 0.000 0.000 0.226 170 D C 0.221 176.583 176.300 0.103 0.000 1.076 170 D CA -0.174 53.892 54.000 0.111 0.000 0.849 170 D CB 1.133 41.968 40.800 0.058 0.000 1.052 170 D HN 0.362 nan 8.370 nan 0.000 0.515 171 L N 3.751 125.028 121.223 0.091 0.000 2.591 171 L HA 0.126 4.466 4.340 0.000 0.000 0.228 171 L C 1.417 178.301 176.870 0.024 0.000 1.133 171 L CA 0.483 55.358 54.840 0.059 0.000 0.880 171 L CB -0.205 41.902 42.059 0.081 0.000 1.033 171 L HN 0.566 nan 8.230 nan 0.000 0.450 172 L N -0.903 120.325 121.223 0.009 0.000 2.766 172 L HA 0.174 4.514 4.340 0.000 0.000 0.242 172 L C 0.700 177.565 176.870 -0.007 0.000 1.136 172 L CA -0.104 54.730 54.840 -0.010 0.000 0.933 172 L CB 0.227 42.262 42.059 -0.040 0.000 1.241 172 L HN 0.153 nan 8.230 nan 0.000 0.522 173 N N 1.715 120.417 118.700 0.004 0.000 2.406 173 N HA 0.141 4.881 4.740 0.000 0.000 0.251 173 N C -1.957 173.555 175.510 0.002 0.000 1.069 173 N CA -1.497 51.556 53.050 0.005 0.000 0.947 173 N CB 1.785 40.281 38.487 0.015 0.000 1.111 173 N HN -0.109 nan 8.380 nan 0.000 0.497 174 P HA -0.008 nan 4.420 nan 0.000 0.229 174 P C 0.691 177.988 177.300 -0.005 0.000 1.160 174 P CA 0.853 63.949 63.100 -0.007 0.000 0.777 174 P CB 0.325 32.020 31.700 -0.008 0.000 0.814 175 S N -2.665 113.034 115.700 -0.000 0.000 2.539 175 S HA 0.172 4.642 4.470 0.000 0.000 0.221 175 S C 0.726 175.329 174.600 0.005 0.000 0.987 175 S CA -0.376 57.825 58.200 0.001 0.000 0.929 175 S CB -0.641 62.560 63.200 0.001 0.000 0.832 175 S HN 0.087 nan 8.310 nan 0.000 0.492 176 S N 1.120 116.826 115.700 0.010 0.000 2.549 176 S HA 0.545 5.015 4.470 0.000 0.000 0.297 176 S C -0.818 173.794 174.600 0.019 0.000 1.115 176 S CA -0.653 57.558 58.200 0.018 0.000 1.059 176 S CB 1.319 64.537 63.200 0.029 0.000 1.046 176 S HN 0.187 nan 8.310 nan 0.000 0.506 177 D N 1.011 121.425 120.400 0.024 0.000 2.345 177 D HA 0.146 4.786 4.640 0.000 0.000 0.247 177 D C 1.171 177.495 176.300 0.040 0.000 1.108 177 D CA -0.589 53.422 54.000 0.019 0.000 0.894 177 D CB 1.187 41.999 40.800 0.020 0.000 1.203 177 D HN 0.272 nan 8.370 nan 0.000 0.430 178 V N 2.816 122.730 119.914 0.000 0.000 3.026 178 V HA -0.167 3.953 4.120 0.000 0.000 0.265 178 V C 2.231 178.362 176.094 0.061 0.000 1.121 178 V CA 1.821 64.108 62.300 -0.021 0.000 1.142 178 V CB -0.532 31.192 31.823 -0.164 0.000 0.730 178 V HN 0.615 nan 8.190 nan 0.000 0.503 179 S N -0.689 115.059 115.700 0.081 0.000 2.470 179 S HA -0.030 4.441 4.470 0.000 0.000 0.225 179 S C 0.979 175.714 174.600 0.225 0.000 1.006 179 S CA 0.040 58.330 58.200 0.150 0.000 0.934 179 S CB -0.128 63.114 63.200 0.071 0.000 0.778 179 S HN 0.623 nan 8.310 nan 0.000 0.517 180 E N 2.590 122.889 120.200 0.165 0.000 2.351 180 E HA 0.091 4.441 4.350 0.000 0.000 0.266 180 E C -0.126 176.499 176.600 0.043 0.000 1.031 180 E CA 0.010 56.468 56.400 0.096 0.000 0.911 180 E CB 0.378 30.117 29.700 0.064 0.000 0.986 180 E HN 0.252 nan 8.360 nan 0.000 0.446 181 R N 4.133 124.582 120.500 -0.085 0.000 2.536 181 R HA 0.465 4.805 4.340 0.000 0.000 0.279 181 R C -0.170 176.017 176.300 -0.187 0.000 1.001 181 R CA -0.776 55.135 56.100 -0.315 0.000 1.027 181 R CB 0.446 30.564 30.300 -0.303 0.000 1.096 181 R HN 0.516 nan 8.270 nan 0.000 0.502 182 L N 1.616 122.706 121.223 -0.221 0.000 2.352 182 L HA 0.351 4.691 4.340 0.000 0.000 0.269 182 L C 0.301 177.099 176.870 -0.120 0.000 1.034 182 L CA -1.027 53.748 54.840 -0.108 0.000 0.806 182 L CB 1.141 43.156 42.059 -0.074 0.000 1.244 182 L HN 0.196 nan 8.230 nan 0.000 0.447 183 Q N 2.332 122.092 119.800 -0.067 0.000 2.274 183 Q HA 0.494 4.834 4.340 0.000 0.000 0.260 183 Q C -0.828 174.996 176.000 -0.293 0.000 0.974 183 Q CA -0.291 55.389 55.803 -0.204 0.000 0.876 183 Q CB 2.676 31.331 28.738 -0.139 0.000 1.297 183 Q HN 0.558 nan 8.270 nan 0.000 0.446 184 M N 2.769 122.060 119.600 -0.514 0.000 2.336 184 M HA 0.617 5.097 4.480 0.000 0.000 0.342 184 M C -1.654 174.243 176.300 -0.672 0.000 1.128 184 M CA -0.340 54.739 55.300 -0.369 0.000 1.016 184 M CB 0.853 33.336 32.600 -0.195 0.000 1.665 184 M HN 0.496 nan 8.290 nan 0.000 0.445 185 F N 0.927 120.873 119.950 -0.006 0.000 2.613 185 F HA 0.453 4.980 4.527 0.000 0.000 0.314 185 F C -0.303 175.496 175.800 -0.002 0.000 1.075 185 F CA -0.992 57.006 58.000 -0.003 0.000 0.945 185 F CB 1.272 40.270 39.000 -0.004 0.000 1.310 185 F HN 0.457 nan 8.300 nan 0.000 0.467 186 D N 0.847 121.361 120.400 0.191 0.000 2.382 186 D HA 0.020 4.660 4.640 0.000 0.000 0.245 186 D C -0.732 175.627 176.300 0.099 0.000 1.120 186 D CA 0.166 54.229 54.000 0.106 0.000 0.890 186 D CB 1.071 41.917 40.800 0.077 0.000 1.201 186 D HN 0.411 nan 8.370 nan 0.000 0.433 187 D N 1.783 122.219 120.400 0.061 0.000 2.325 187 D HA 0.097 4.737 4.640 0.000 0.000 0.251 187 D C -1.680 174.636 176.300 0.027 0.000 1.196 187 D CA -1.951 52.074 54.000 0.041 0.000 0.866 187 D CB 1.622 42.439 40.800 0.028 0.000 1.101 187 D HN -0.049 nan 8.370 nan 0.000 0.476 188 P HA -0.133 nan 4.420 nan 0.000 0.217 188 P C 0.654 177.959 177.300 0.008 0.000 1.148 188 P CA 1.218 64.324 63.100 0.011 0.000 0.828 188 P CB 0.125 31.825 31.700 -0.000 0.000 0.783 189 R N -1.966 118.538 120.500 0.007 0.000 2.466 189 R HA 0.259 4.599 4.340 0.000 0.000 0.279 189 R C -0.257 176.047 176.300 0.006 0.000 0.976 189 R CA -0.050 56.053 56.100 0.006 0.000 1.081 189 R CB -0.370 29.933 30.300 0.004 0.000 1.215 189 R HN 0.049 nan 8.270 nan 0.000 0.546 190 N N 1.968 120.673 118.700 0.008 0.000 2.629 190 N HA 0.017 4.758 4.740 0.000 0.000 0.277 190 N C -0.054 175.459 175.510 0.004 0.000 1.188 190 N CA -0.351 52.702 53.050 0.004 0.000 0.835 190 N CB 1.887 40.375 38.487 0.003 0.000 1.420 190 N HN 0.201 nan 8.380 nan 0.000 0.542 191 K N 1.587 121.988 120.400 0.002 0.000 2.074 191 K HA -0.179 4.141 4.320 0.000 0.000 0.209 191 K C 1.012 177.609 176.600 -0.004 0.000 1.048 191 K CA 1.279 57.569 56.287 0.004 0.000 0.926 191 K CB 0.047 32.550 32.500 0.005 0.000 0.713 191 K HN 0.408 nan 8.250 nan 0.000 0.444 192 R N 0.893 121.379 120.500 -0.024 0.000 2.552 192 R HA 0.300 4.640 4.340 0.000 0.000 0.314 192 R C 0.052 176.321 176.300 -0.053 0.000 1.041 192 R CA -0.284 55.783 56.100 -0.055 0.000 1.076 192 R CB 0.771 31.011 30.300 -0.100 0.000 1.290 192 R HN 0.156 nan 8.270 nan 0.000 0.563 193 G N 0.597 109.384 108.800 -0.022 0.000 2.454 193 G HA2 0.555 4.515 3.960 0.000 0.000 0.329 193 G HA3 0.555 4.515 3.960 0.000 0.000 0.329 193 G C -0.673 174.233 174.900 0.010 0.000 1.177 193 G CA -0.534 44.559 45.100 -0.011 0.000 0.951 193 G HN 0.141 nan 8.290 nan 0.000 0.485 194 V N -1.590 118.334 119.914 0.017 0.000 3.102 194 V HA 0.792 4.912 4.120 0.000 0.000 0.312 194 V C -0.621 175.507 176.094 0.057 0.000 1.135 194 V CA -1.275 61.050 62.300 0.042 0.000 1.022 194 V CB 1.930 33.769 31.823 0.028 0.000 1.056 194 V HN 0.651 nan 8.190 nan 0.000 0.436 195 I N 2.872 123.503 120.570 0.103 0.000 2.436 195 I HA 0.449 4.620 4.170 0.000 0.000 0.289 195 I C -0.997 175.216 176.117 0.159 0.000 1.010 195 I CA -0.606 60.763 61.300 0.115 0.000 1.098 195 I CB 2.038 40.108 38.000 0.117 0.000 1.266 195 I HN 0.447 nan 8.210 nan 0.000 0.434 196 I N 6.510 127.140 120.570 0.101 0.000 2.282 196 I HA 0.176 4.346 4.170 0.000 0.000 0.290 196 I C 0.500 176.681 176.117 0.107 0.000 1.090 196 I CA -0.491 60.862 61.300 0.088 0.000 1.231 196 I CB 0.536 38.557 38.000 0.036 0.000 1.434 196 I HN 0.590 nan 8.210 nan 0.000 0.487 197 K N 4.653 125.170 120.400 0.195 0.000 2.472 197 K HA 0.215 4.535 4.320 0.000 0.000 0.280 197 K C 1.198 177.850 176.600 0.087 0.000 1.028 197 K CA 1.115 57.496 56.287 0.157 0.000 1.045 197 K CB 0.318 32.982 32.500 0.273 0.000 0.902 197 K HN 0.883 nan 8.250 nan 0.000 0.478 198 G N 3.115 111.944 108.800 0.049 0.000 2.217 198 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 198 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 198 G C -0.140 174.772 174.900 0.020 0.000 0.990 198 G CA 0.088 45.206 45.100 0.030 0.000 0.627 198 G HN 0.596 nan 8.290 nan 0.000 0.522 199 L N 2.574 123.809 121.223 0.020 0.000 2.562 199 L HA 0.419 4.759 4.340 0.000 0.000 0.271 199 L C 0.644 177.513 176.870 -0.003 0.000 1.167 199 L CA 0.055 54.900 54.840 0.009 0.000 0.917 199 L CB 0.108 42.172 42.059 0.007 0.000 1.187 199 L HN 0.336 nan 8.230 nan 0.000 0.482 200 E N 4.850 125.044 120.200 -0.009 0.000 2.331 200 E HA 0.198 4.548 4.350 0.000 0.000 0.272 200 E C -0.704 175.874 176.600 -0.036 0.000 1.036 200 E CA -0.294 56.096 56.400 -0.017 0.000 0.864 200 E CB 0.811 30.503 29.700 -0.013 0.000 1.035 200 E HN 0.575 nan 8.360 nan 0.000 0.408 201 E N 2.631 122.811 120.200 -0.034 0.000 2.145 201 E HA 0.323 4.674 4.350 0.000 0.000 0.270 201 E C -0.548 176.028 176.600 -0.041 0.000 0.906 201 E CA -0.368 56.005 56.400 -0.046 0.000 0.761 201 E CB 1.454 31.134 29.700 -0.034 0.000 1.116 201 E HN 0.318 nan 8.360 nan 0.000 0.408 202 I N 2.528 123.069 120.570 -0.049 0.000 2.331 202 I HA 0.148 4.319 4.170 0.000 0.000 0.292 202 I C 0.255 176.347 176.117 -0.043 0.000 0.998 202 I CA -0.414 60.867 61.300 -0.032 0.000 1.267 202 I CB 1.494 39.482 38.000 -0.020 0.000 1.386 202 I HN 0.352 nan 8.210 nan 0.000 0.476 203 T N 6.009 120.517 114.554 -0.078 0.000 2.794 203 T HA 0.225 4.575 4.350 0.000 0.000 0.296 203 T C 0.064 174.626 174.700 -0.229 0.000 0.949 203 T CA -0.344 61.639 62.100 -0.194 0.000 1.101 203 T CB 0.927 69.581 68.868 -0.357 0.000 0.905 203 T HN 0.223 nan 8.240 nan 0.000 0.516 204 V N 5.307 125.169 119.914 -0.086 0.000 2.320 204 V HA 0.160 4.280 4.120 0.000 0.000 0.265 204 V C 0.683 176.834 176.094 0.094 0.000 1.048 204 V CA -0.464 61.888 62.300 0.087 0.000 0.865 204 V CB 0.200 32.206 31.823 0.305 0.000 1.043 204 V HN 0.929 nan 8.190 nan 0.000 0.474 205 H N 2.999 122.144 119.070 0.124 0.000 2.462 205 H HA 0.044 4.600 4.556 0.000 0.000 0.292 205 H C 0.850 176.190 175.328 0.022 0.000 1.049 205 H CA 1.298 57.391 56.048 0.075 0.000 1.334 205 H CB 0.144 29.910 29.762 0.007 0.000 1.404 205 H HN 0.847 nan 8.280 nan 0.000 0.544 206 N N -1.784 116.850 118.700 -0.109 0.000 3.046 206 N HA 0.042 4.782 4.740 0.000 0.000 0.243 206 N C 0.181 175.093 175.510 -0.997 0.000 1.452 206 N CA -0.790 51.858 53.050 -0.670 0.000 0.882 206 N CB 1.121 39.451 38.487 -0.261 0.000 1.425 206 N HN 0.019 nan 8.380 nan 0.000 0.517 207 K N -1.174 118.511 120.400 -1.192 0.000 2.152 207 K HA -0.132 4.188 4.320 0.000 0.000 0.206 207 K C -0.132 176.477 176.600 0.015 0.000 1.048 207 K CA 1.620 57.607 56.287 -0.500 0.000 0.933 207 K CB -0.306 32.011 32.500 -0.305 0.000 0.721 207 K HN 0.479 nan 8.250 nan 0.000 0.447 208 D N 1.024 121.406 120.400 -0.030 0.000 2.363 208 D HA -0.052 4.588 4.640 0.000 0.000 0.226 208 D C 0.997 177.353 176.300 0.094 0.000 1.020 208 D CA 0.663 54.730 54.000 0.112 0.000 0.892 208 D CB 0.325 41.157 40.800 0.055 0.000 0.900 208 D HN 0.486 nan 8.370 nan 0.000 0.531 209 E N -0.268 119.954 120.200 0.037 0.000 2.473 209 E HA 0.013 4.363 4.350 0.000 0.000 0.204 209 E C 1.994 178.601 176.600 0.011 0.000 0.994 209 E CA -0.089 56.335 56.400 0.040 0.000 0.945 209 E CB 0.936 30.678 29.700 0.070 0.000 0.990 209 E HN -0.006 nan 8.360 nan 0.000 0.493 210 V N 0.956 120.871 119.914 0.002 0.000 2.233 210 V HA -0.319 3.801 4.120 0.000 0.000 0.247 210 V C 2.033 177.943 176.094 -0.307 0.000 1.050 210 V CA 2.051 64.293 62.300 -0.096 0.000 1.010 210 V CB -0.651 31.127 31.823 -0.075 0.000 0.637 210 V HN 0.384 nan 8.190 nan 0.000 0.444 211 Y N 0.192 120.023 120.300 -0.783 0.000 2.128 211 Y HA -0.344 4.206 4.550 0.000 0.000 0.284 211 Y C 2.896 178.586 175.900 -0.350 0.000 1.154 211 Y CA 2.318 59.935 58.100 -0.804 0.000 1.149 211 Y CB -0.061 37.719 38.460 -1.133 0.000 0.976 211 Y HN 0.253 nan 8.280 nan 0.000 0.505 212 Q N 0.242 119.911 119.800 -0.218 0.000 2.124 212 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 212 Q C 2.139 178.031 176.000 -0.180 0.000 0.977 212 Q CA 2.047 57.735 55.803 -0.191 0.000 0.850 212 Q CB -0.227 28.473 28.738 -0.062 0.000 0.901 212 Q HN 0.645 nan 8.270 nan 0.000 0.429 213 I N 0.321 120.815 120.570 -0.126 0.000 2.179 213 I HA -0.315 3.855 4.170 0.000 0.000 0.242 213 I C 2.117 178.185 176.117 -0.081 0.000 1.088 213 I CA 0.951 62.213 61.300 -0.064 0.000 1.357 213 I CB -0.205 37.796 38.000 0.002 0.000 1.051 213 I HN 0.278 nan 8.210 nan 0.000 0.409 214 L N 0.210 121.344 121.223 -0.148 0.000 2.046 214 L HA -0.200 4.140 4.340 0.000 0.000 0.208 214 L C 2.477 179.214 176.870 -0.221 0.000 1.077 214 L CA 1.434 56.187 54.840 -0.145 0.000 0.747 214 L CB -0.672 41.253 42.059 -0.222 0.000 0.896 214 L HN 0.269 nan 8.230 nan 0.000 0.432 215 E N 0.337 120.305 120.200 -0.387 0.000 2.110 215 E HA -0.233 4.118 4.350 0.000 0.000 0.193 215 E C 2.172 178.665 176.600 -0.178 0.000 0.988 215 E CA 1.103 57.295 56.400 -0.346 0.000 0.804 215 E CB -0.013 29.428 29.700 -0.431 0.000 0.745 215 E HN 0.447 nan 8.360 nan 0.000 0.458 216 K N 0.095 120.412 120.400 -0.138 0.000 2.057 216 K HA -0.104 4.216 4.320 0.000 0.000 0.207 216 K C 2.286 178.853 176.600 -0.055 0.000 1.049 216 K CA 1.155 57.394 56.287 -0.081 0.000 0.931 216 K CB -0.272 32.193 32.500 -0.059 0.000 0.714 216 K HN 0.151 nan 8.250 nan 0.000 0.440 217 G N 1.121 109.898 108.800 -0.038 0.000 2.422 217 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 217 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 217 G C 1.621 176.514 174.900 -0.013 0.000 1.146 217 G CA 0.917 46.016 45.100 -0.002 0.000 0.769 217 G HN 0.347 nan 8.290 nan 0.000 0.547 218 A N 1.234 124.031 122.820 -0.038 0.000 1.902 218 A HA 0.258 4.578 4.320 0.000 0.000 0.217 218 A C 2.818 180.373 177.584 -0.048 0.000 1.181 218 A CA 2.257 54.270 52.037 -0.040 0.000 0.623 218 A CB -0.797 18.162 19.000 -0.068 0.000 0.818 218 A HN 0.766 nan 8.150 nan 0.000 0.443 219 A N -0.423 122.360 122.820 -0.062 0.000 1.902 219 A HA -0.167 4.153 4.320 0.000 0.000 0.217 219 A C 2.140 179.683 177.584 -0.069 0.000 1.181 219 A CA 1.984 53.984 52.037 -0.062 0.000 0.623 219 A CB -0.426 18.537 19.000 -0.061 0.000 0.818 219 A HN 0.536 nan 8.150 nan 0.000 0.443 220 K N -0.590 119.771 120.400 -0.065 0.000 2.148 220 K HA -0.069 4.251 4.320 0.000 0.000 0.204 220 K C 2.219 178.741 176.600 -0.129 0.000 1.050 220 K CA 0.917 57.155 56.287 -0.083 0.000 0.942 220 K CB -0.122 32.345 32.500 -0.056 0.000 0.724 220 K HN 0.387 nan 8.250 nan 0.000 0.446 221 R N -0.356 120.085 120.500 -0.098 0.000 2.148 221 R HA -0.062 4.278 4.340 0.000 0.000 0.227 221 R C 2.021 178.215 176.300 -0.177 0.000 1.103 221 R CA 1.470 57.491 56.100 -0.132 0.000 0.983 221 R CB -0.216 30.089 30.300 0.009 0.000 0.874 221 R HN 0.222 nan 8.270 nan 0.000 0.451 222 T N 0.199 114.682 114.554 -0.118 0.000 2.821 222 T HA -0.093 4.257 4.350 0.000 0.000 0.267 222 T C 1.767 176.373 174.700 -0.156 0.000 1.046 222 T CA 1.659 63.694 62.100 -0.109 0.000 1.139 222 T CB -0.141 68.684 68.868 -0.071 0.000 0.871 222 T HN 0.285 nan 8.240 nan 0.000 0.454 223 T N 1.911 116.363 114.554 -0.171 0.000 2.821 223 T HA 0.022 4.372 4.350 0.000 0.000 0.267 223 T C 2.404 176.932 174.700 -0.287 0.000 1.046 223 T CA 1.043 63.033 62.100 -0.183 0.000 1.139 223 T CB -0.453 68.325 68.868 -0.150 0.000 0.871 223 T HN 0.422 nan 8.240 nan 0.000 0.454 224 A N 1.505 124.060 122.820 -0.442 0.000 1.902 224 A HA 0.156 4.476 4.320 0.000 0.000 0.217 224 A C 2.639 179.785 177.584 -0.730 0.000 1.181 224 A CA 1.769 53.335 52.037 -0.785 0.000 0.623 224 A CB -1.066 17.110 19.000 -1.373 0.000 0.818 224 A HN 0.500 nan 8.150 nan 0.000 0.443 225 A N -1.058 121.470 122.820 -0.488 0.000 1.972 225 A HA -0.072 4.249 4.320 0.000 0.000 0.219 225 A C 2.253 179.737 177.584 -0.165 0.000 1.169 225 A CA 2.208 54.111 52.037 -0.223 0.000 0.635 225 A CB -1.139 17.810 19.000 -0.085 0.000 0.810 225 A HN 0.430 nan 8.150 nan 0.000 0.446 226 T N -0.236 114.216 114.554 -0.171 0.000 2.867 226 T HA -0.033 4.317 4.350 0.000 0.000 0.268 226 T C 1.785 176.411 174.700 -0.123 0.000 1.057 226 T CA 1.309 63.338 62.100 -0.118 0.000 1.136 226 T CB -0.199 68.607 68.868 -0.104 0.000 0.874 226 T HN 0.414 nan 8.240 nan 0.000 0.466 227 L N -0.731 120.382 121.223 -0.183 0.000 2.202 227 L HA 0.348 4.688 4.340 0.000 0.000 0.205 227 L C 0.330 177.104 176.870 -0.159 0.000 1.083 227 L CA 0.685 55.427 54.840 -0.163 0.000 0.790 227 L CB 0.144 42.086 42.059 -0.196 0.000 0.942 227 L HN 0.213 nan 8.230 nan 0.000 0.452 228 M N 1.085 120.535 119.600 -0.251 0.000 2.294 228 M HA 0.269 4.749 4.480 0.000 0.000 0.335 228 M C -0.816 175.437 176.300 -0.080 0.000 1.079 228 M CA -0.764 54.394 55.300 -0.236 0.000 0.982 228 M CB 1.484 33.678 32.600 -0.676 0.000 1.651 228 M HN -0.000 nan 8.290 nan 0.000 0.437 229 N N 2.328 121.078 118.700 0.083 0.000 2.412 229 N HA 0.139 4.879 4.740 0.000 0.000 0.258 229 N C 0.524 176.142 175.510 0.181 0.000 1.236 229 N CA 0.504 53.628 53.050 0.123 0.000 0.882 229 N CB 0.598 39.164 38.487 0.133 0.000 1.066 229 N HN 0.945 nan 8.380 nan 0.000 0.465 230 A N 1.577 124.461 122.820 0.107 0.000 2.704 230 A HA -0.296 4.024 4.320 0.000 0.000 0.299 230 A C 1.212 178.875 177.584 0.132 0.000 1.507 230 A CA 1.086 53.181 52.037 0.096 0.000 0.776 230 A CB -2.466 16.577 19.000 0.071 0.000 1.027 230 A HN 0.826 nan 8.150 nan 0.000 0.475 231 Y N 1.440 121.723 120.300 -0.029 0.000 2.081 231 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 231 Y C 2.657 178.541 175.900 -0.027 0.000 1.163 231 Y CA 3.271 61.304 58.100 -0.113 0.000 1.135 231 Y CB -0.309 37.961 38.460 -0.316 0.000 0.970 231 Y HN 0.945 nan 8.280 nan 0.000 0.498 232 S N -1.236 114.485 115.700 0.036 0.000 2.442 232 S HA -0.174 4.297 4.470 0.000 0.000 0.236 232 S C 1.885 176.432 174.600 -0.089 0.000 1.007 232 S CA 1.261 59.447 58.200 -0.024 0.000 0.965 232 S CB -0.844 62.381 63.200 0.042 0.000 0.773 232 S HN 0.578 nan 8.310 nan 0.000 0.504 233 S N 0.802 116.456 115.700 -0.077 0.000 2.497 233 S HA 0.289 4.760 4.470 0.000 0.000 0.218 233 S C 1.742 176.254 174.600 -0.146 0.000 1.023 233 S CA -0.546 57.595 58.200 -0.097 0.000 0.913 233 S CB -0.174 62.989 63.200 -0.061 0.000 0.800 233 S HN 0.501 nan 8.310 nan 0.000 0.505 234 R N 1.898 122.321 120.500 -0.128 0.000 2.265 234 R HA 0.250 4.590 4.340 0.000 0.000 0.194 234 R C 0.599 176.724 176.300 -0.291 0.000 0.931 234 R CA 0.561 56.557 56.100 -0.173 0.000 1.032 234 R CB 0.279 30.537 30.300 -0.071 0.000 0.980 234 R HN 0.561 nan 8.270 nan 0.000 0.497 235 S N 0.381 115.901 115.700 -0.300 0.000 2.632 235 S HA 0.220 4.690 4.470 0.000 0.000 0.271 235 S C -0.274 174.103 174.600 -0.371 0.000 1.260 235 S CA -0.654 57.343 58.200 -0.337 0.000 1.010 235 S CB 1.081 63.866 63.200 -0.692 0.000 0.965 235 S HN 0.128 nan 8.310 nan 0.000 0.534 236 H N 0.948 120.009 119.070 -0.015 0.000 2.469 236 H HA 0.565 5.121 4.556 0.000 0.000 0.342 236 H C -0.389 174.977 175.328 0.063 0.000 1.115 236 H CA -0.491 55.580 56.048 0.038 0.000 1.204 236 H CB 1.778 31.585 29.762 0.076 0.000 1.492 236 H HN 0.841 nan 8.280 nan 0.000 0.499 237 S N 1.699 117.510 115.700 0.184 0.000 2.500 237 S HA 0.526 4.996 4.470 0.000 0.000 0.301 237 S C -0.508 174.190 174.600 0.164 0.000 1.092 237 S CA -0.812 57.487 58.200 0.165 0.000 1.030 237 S CB 1.726 65.012 63.200 0.143 0.000 1.031 237 S HN 0.260 nan 8.310 nan 0.000 0.483 238 V N 3.931 123.932 119.914 0.144 0.000 2.349 238 V HA 0.440 4.560 4.120 0.000 0.000 0.284 238 V C -1.086 175.076 176.094 0.112 0.000 1.014 238 V CA -0.570 61.795 62.300 0.109 0.000 0.826 238 V CB 0.528 32.390 31.823 0.065 0.000 1.009 238 V HN 0.903 nan 8.190 nan 0.000 0.431 239 F N 4.076 124.035 119.950 0.016 0.000 2.391 239 F HA 0.615 5.142 4.527 0.000 0.000 0.359 239 F C 0.558 176.359 175.800 0.002 0.000 1.122 239 F CA 0.121 58.130 58.000 0.016 0.000 1.120 239 F CB 1.192 40.202 39.000 0.016 0.000 1.142 239 F HN 0.428 nan 8.300 nan 0.000 0.483 240 S N 4.603 120.202 115.700 -0.168 0.000 2.472 240 S HA 0.727 5.197 4.470 0.000 0.000 0.303 240 S C -0.980 173.590 174.600 -0.050 0.000 1.099 240 S CA -0.734 57.439 58.200 -0.044 0.000 1.077 240 S CB 1.820 64.980 63.200 -0.067 0.000 1.031 240 S HN 0.392 nan 8.310 nan 0.000 0.487 241 V N 2.931 122.889 119.914 0.073 0.000 2.444 241 V HA 0.515 4.636 4.120 0.000 0.000 0.294 241 V C -0.235 175.882 176.094 0.039 0.000 1.022 241 V CA -0.582 61.772 62.300 0.089 0.000 0.850 241 V CB 1.755 33.679 31.823 0.167 0.000 0.992 241 V HN 0.895 nan 8.190 nan 0.000 0.426 242 T N 6.282 120.856 114.554 0.033 0.000 2.792 242 T HA 0.679 5.029 4.350 0.000 0.000 0.280 242 T C -0.343 174.387 174.700 0.049 0.000 0.990 242 T CA -0.175 61.937 62.100 0.021 0.000 0.960 242 T CB 1.083 69.983 68.868 0.053 0.000 0.939 242 T HN 0.430 nan 8.240 nan 0.000 0.439 243 I N 3.370 123.931 120.570 -0.015 0.000 2.382 243 I HA 0.323 4.493 4.170 0.000 0.000 0.286 243 I C -0.455 175.641 176.117 -0.035 0.000 1.002 243 I CA -0.836 60.477 61.300 0.021 0.000 1.135 243 I CB 1.072 39.047 38.000 -0.042 0.000 1.288 243 I HN 0.592 nan 8.210 nan 0.000 0.448 244 H N 6.649 125.744 119.070 0.041 0.000 2.517 244 H HA 0.587 5.143 4.556 0.000 0.000 0.317 244 H C -0.527 174.842 175.328 0.068 0.000 1.080 244 H CA -0.009 56.058 56.048 0.032 0.000 1.301 244 H CB 1.201 30.975 29.762 0.019 0.000 1.425 244 H HN 0.447 nan 8.280 nan 0.000 0.471 245 M N 2.575 122.238 119.600 0.105 0.000 2.535 245 M HA 0.391 4.871 4.480 0.000 0.000 0.314 245 M C -0.714 175.630 176.300 0.073 0.000 1.153 245 M CA -0.690 54.672 55.300 0.104 0.000 0.924 245 M CB 2.462 35.081 32.600 0.032 0.000 1.710 245 M HN 0.386 nan 8.290 nan 0.000 0.451 246 K N 2.039 122.488 120.400 0.081 0.000 2.507 246 K HA 0.465 4.785 4.320 0.000 0.000 0.251 246 K C -1.572 175.056 176.600 0.046 0.000 0.943 246 K CA -0.380 55.938 56.287 0.052 0.000 0.794 246 K CB 1.915 34.446 32.500 0.051 0.000 1.188 246 K HN 0.704 nan 8.250 nan 0.000 0.428 247 E N 1.375 121.591 120.200 0.027 0.000 2.207 247 E HA 0.349 4.699 4.350 0.000 0.000 0.270 247 E C -1.149 175.462 176.600 0.018 0.000 0.927 247 E CA -0.962 55.452 56.400 0.023 0.000 0.799 247 E CB 2.308 32.014 29.700 0.010 0.000 1.172 247 E HN 0.378 nan 8.360 nan 0.000 0.404 248 T N 1.668 116.233 114.554 0.018 0.000 2.809 248 T HA 0.266 4.617 4.350 0.000 0.000 0.284 248 T C 0.033 174.740 174.700 0.012 0.000 0.992 248 T CA -0.850 61.259 62.100 0.015 0.000 0.957 248 T CB 1.094 69.971 68.868 0.016 0.000 0.942 248 T HN 0.611 nan 8.240 nan 0.000 0.439 249 T N 0.658 115.217 114.554 0.009 0.000 2.726 249 T HA 0.303 4.653 4.350 0.000 0.000 0.294 249 T C 1.501 176.206 174.700 0.008 0.000 1.013 249 T CA -0.726 61.379 62.100 0.007 0.000 0.996 249 T CB 0.369 69.240 68.868 0.005 0.000 1.016 249 T HN 0.539 nan 8.240 nan 0.000 0.529 250 I N -0.272 120.302 120.570 0.007 0.000 2.916 250 I HA -0.076 4.094 4.170 0.000 0.000 0.267 250 I C 0.648 176.769 176.117 0.006 0.000 1.263 250 I CA 1.285 62.589 61.300 0.007 0.000 1.471 250 I CB -0.095 37.909 38.000 0.007 0.000 1.089 250 I HN 0.541 nan 8.210 nan 0.000 0.468 251 D N 0.580 120.984 120.400 0.006 0.000 2.368 251 D HA 0.231 4.871 4.640 0.000 0.000 0.218 251 D C 1.391 177.694 176.300 0.006 0.000 1.112 251 D CA 0.819 54.822 54.000 0.005 0.000 0.834 251 D CB 0.602 41.405 40.800 0.005 0.000 0.953 251 D HN 0.438 nan 8.370 nan 0.000 0.505 252 G N 1.514 110.318 108.800 0.006 0.000 2.179 252 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 252 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 252 G C 0.344 175.248 174.900 0.007 0.000 0.977 252 G CA 0.269 45.373 45.100 0.007 0.000 0.641 252 G HN 0.435 nan 8.290 nan 0.000 0.533 253 E N 0.929 121.133 120.200 0.006 0.000 2.373 253 E HA 0.410 4.760 4.350 0.000 0.000 0.267 253 E C -0.008 176.596 176.600 0.007 0.000 1.032 253 E CA -0.271 56.132 56.400 0.006 0.000 0.889 253 E CB 0.306 30.009 29.700 0.005 0.000 0.984 253 E HN 0.484 nan 8.360 nan 0.000 0.425 254 E N 3.857 124.062 120.200 0.008 0.000 2.174 254 E HA 0.271 4.621 4.350 0.000 0.000 0.282 254 E C -0.775 175.830 176.600 0.007 0.000 0.992 254 E CA -0.418 55.988 56.400 0.010 0.000 0.803 254 E CB 1.169 30.876 29.700 0.012 0.000 1.090 254 E HN 0.416 nan 8.360 nan 0.000 0.396 255 L N 3.398 124.625 121.223 0.006 0.000 2.296 255 L HA 0.491 4.831 4.340 0.000 0.000 0.286 255 L C -0.541 176.329 176.870 0.000 0.000 1.023 255 L CA -0.992 53.847 54.840 -0.000 0.000 0.812 255 L CB 1.304 43.359 42.059 -0.006 0.000 1.223 255 L HN 0.234 nan 8.230 nan 0.000 0.421 256 V N 3.610 123.522 119.914 -0.004 0.000 2.581 256 V HA 0.572 4.692 4.120 0.000 0.000 0.303 256 V C -0.278 175.798 176.094 -0.030 0.000 1.041 256 V CA -0.657 61.642 62.300 -0.002 0.000 0.907 256 V CB 2.047 33.879 31.823 0.013 0.000 0.994 256 V HN 0.842 nan 8.190 nan 0.000 0.442 257 K N 4.144 124.517 120.400 -0.045 0.000 2.542 257 K HA 0.766 5.086 4.320 0.000 0.000 0.259 257 K C -1.853 174.674 176.600 -0.122 0.000 0.932 257 K CA -0.795 55.435 56.287 -0.095 0.000 0.820 257 K CB 2.494 34.918 32.500 -0.127 0.000 1.345 257 K HN 0.474 nan 8.250 nan 0.000 0.432 258 I N 1.538 122.008 120.570 -0.167 0.000 2.466 258 I HA 0.445 4.616 4.170 0.000 0.000 0.289 258 I C -0.291 175.709 176.117 -0.195 0.000 1.026 258 I CA -0.882 60.267 61.300 -0.252 0.000 1.078 258 I CB 2.304 40.100 38.000 -0.340 0.000 1.249 258 I HN 0.896 nan 8.210 nan 0.000 0.429 259 G N 4.669 113.364 108.800 -0.176 0.000 2.452 259 G HA2 0.642 4.602 3.960 0.000 0.000 0.324 259 G HA3 0.642 4.602 3.960 0.000 0.000 0.324 259 G C -1.410 173.438 174.900 -0.087 0.000 1.214 259 G CA -0.528 44.504 45.100 -0.114 0.000 0.947 259 G HN 0.539 nan 8.290 nan 0.000 0.478 260 K N 1.075 121.446 120.400 -0.047 0.000 2.427 260 K HA 0.630 4.950 4.320 0.000 0.000 0.252 260 K C -1.860 174.735 176.600 -0.009 0.000 0.931 260 K CA -0.840 55.429 56.287 -0.029 0.000 0.793 260 K CB 2.240 34.721 32.500 -0.032 0.000 1.211 260 K HN 0.345 nan 8.250 nan 0.000 0.426 261 L N 3.464 124.691 121.223 0.006 0.000 2.376 261 L HA 0.471 4.811 4.340 0.000 0.000 0.275 261 L C -1.662 175.222 176.870 0.022 0.000 0.987 261 L CA -0.138 54.709 54.840 0.012 0.000 0.828 261 L CB 1.622 43.699 42.059 0.030 0.000 1.249 261 L HN 0.659 nan 8.230 nan 0.000 0.409 262 N N 5.545 124.232 118.700 -0.022 0.000 2.408 262 N HA 0.605 5.346 4.740 0.000 0.000 0.280 262 N C -1.343 174.133 175.510 -0.057 0.000 1.002 262 N CA -0.467 52.560 53.050 -0.037 0.000 0.907 262 N CB 1.412 39.832 38.487 -0.112 0.000 1.161 262 N HN 0.496 nan 8.380 nan 0.000 0.488 263 L N 2.960 124.202 121.223 0.032 0.000 2.295 263 L HA 0.473 4.813 4.340 0.000 0.000 0.281 263 L C -0.879 176.011 176.870 0.033 0.000 1.018 263 L CA -0.913 53.938 54.840 0.019 0.000 0.841 263 L CB 1.125 43.220 42.059 0.060 0.000 1.218 263 L HN 0.230 nan 8.230 nan 0.000 0.424 264 V N 1.519 121.407 119.914 -0.044 0.000 2.370 264 V HA 0.268 4.388 4.120 0.000 0.000 0.283 264 V C -0.310 175.864 176.094 0.133 0.000 1.023 264 V CA -0.490 61.829 62.300 0.033 0.000 0.857 264 V CB 1.869 33.650 31.823 -0.070 0.000 0.985 264 V HN 0.561 nan 8.190 nan 0.000 0.443 265 D N 5.238 125.724 120.400 0.143 0.000 2.473 265 D HA 0.376 5.016 4.640 0.000 0.000 0.226 265 D C -0.124 176.268 176.300 0.154 0.000 1.089 265 D CA -0.207 53.867 54.000 0.125 0.000 0.883 265 D CB 0.839 41.687 40.800 0.080 0.000 1.029 265 D HN 0.383 nan 8.370 nan 0.000 0.517 266 L N 1.732 123.074 121.223 0.198 0.000 2.464 266 L HA 0.380 4.721 4.340 0.000 0.000 0.264 266 L C 1.247 178.122 176.870 0.008 0.000 1.199 266 L CA -0.798 54.194 54.840 0.253 0.000 0.818 266 L CB 0.581 42.806 42.059 0.277 0.000 1.102 266 L HN 0.342 nan 8.230 nan 0.000 0.473 267 A N 1.116 123.830 122.820 -0.177 0.000 2.466 267 A HA 0.403 4.724 4.320 0.000 0.000 0.238 267 A C 0.639 178.079 177.584 -0.239 0.000 1.074 267 A CA 0.125 51.946 52.037 -0.359 0.000 0.774 267 A CB -0.089 18.527 19.000 -0.640 0.000 1.015 267 A HN 0.816 nan 8.150 nan 0.000 0.498 268 G N 0.080 108.748 108.800 -0.220 0.000 2.353 268 G HA2 0.327 4.288 3.960 0.000 0.000 0.239 268 G HA3 0.327 4.288 3.960 0.000 0.000 0.239 268 G C 1.003 175.743 174.900 -0.267 0.000 1.295 268 G CA 0.373 45.336 45.100 -0.230 0.000 0.884 268 G HN 1.466 nan 8.290 nan 0.000 0.537 269 S N 0.686 116.156 115.700 -0.383 0.000 2.603 269 S HA 0.010 4.480 4.470 0.000 0.000 0.220 269 S C 0.950 175.434 174.600 -0.194 0.000 0.967 269 S CA 0.242 58.211 58.200 -0.385 0.000 0.920 269 S CB -0.157 62.606 63.200 -0.728 0.000 0.773 269 S HN 0.802 nan 8.310 nan 0.000 0.529 270 E N 2.191 122.300 120.200 -0.152 0.000 2.418 270 E HA 0.085 4.435 4.350 0.000 0.000 0.261 270 E C -0.599 175.966 176.600 -0.058 0.000 1.070 270 E CA -0.097 56.251 56.400 -0.087 0.000 0.931 270 E CB 0.270 29.926 29.700 -0.074 0.000 0.954 270 E HN 0.487 nan 8.360 nan 0.000 0.439 288 I N 1.369 121.923 120.570 -0.027 0.000 7.265 288 I HA -0.249 3.922 4.170 0.000 0.000 0.126 288 I C -0.514 175.586 176.117 -0.028 0.000 1.836 288 I CA 0.706 61.994 61.300 -0.019 0.000 2.040 288 I CB -1.839 36.151 38.000 -0.016 0.000 3.621 288 I HN 0.729 nan 8.210 nan 0.000 0.170 289 N N 3.686 122.379 118.700 -0.012 0.000 2.678 289 N HA 0.295 5.035 4.740 0.000 0.000 0.231 289 N C 1.096 176.633 175.510 0.046 0.000 1.038 289 N CA -0.444 52.612 53.050 0.009 0.000 0.932 289 N CB 0.712 39.211 38.487 0.021 0.000 1.176 289 N HN 0.395 nan 8.380 nan 0.000 0.511 290 Q N 1.398 121.216 119.800 0.030 0.000 2.112 290 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 290 Q C 1.260 177.281 176.000 0.034 0.000 0.987 290 Q CA 1.902 57.722 55.803 0.028 0.000 0.858 290 Q CB -0.134 28.613 28.738 0.016 0.000 0.905 290 Q HN 0.556 nan 8.270 nan 0.000 0.420 291 S N -0.444 115.284 115.700 0.047 0.000 2.383 291 S HA -0.078 4.392 4.470 0.000 0.000 0.227 291 S C 1.572 176.158 174.600 -0.024 0.000 1.026 291 S CA 0.950 59.132 58.200 -0.031 0.000 0.981 291 S CB -0.332 62.765 63.200 -0.171 0.000 0.818 291 S HN 0.389 nan 8.310 nan 0.000 0.472 292 L N 1.730 123.020 121.223 0.112 0.000 2.056 292 L HA 0.075 4.415 4.340 0.000 0.000 0.207 292 L C 1.918 178.852 176.870 0.106 0.000 1.078 292 L CA 1.499 56.428 54.840 0.149 0.000 0.749 292 L CB -0.619 41.557 42.059 0.194 0.000 0.901 292 L HN 0.279 nan 8.230 nan 0.000 0.433 293 L N -1.407 119.863 121.223 0.077 0.000 2.046 293 L HA -0.219 4.121 4.340 0.000 0.000 0.208 293 L C 2.282 179.180 176.870 0.047 0.000 1.077 293 L CA 1.766 56.644 54.840 0.063 0.000 0.747 293 L CB -0.968 41.116 42.059 0.041 0.000 0.896 293 L HN 0.252 nan 8.230 nan 0.000 0.432 294 T N 0.048 114.618 114.554 0.027 0.000 2.821 294 T HA -0.156 4.194 4.350 0.000 0.000 0.267 294 T C 1.813 176.508 174.700 -0.008 0.000 1.046 294 T CA 1.028 63.128 62.100 0.001 0.000 1.139 294 T CB -0.211 68.656 68.868 -0.002 0.000 0.871 294 T HN 0.116 nan 8.240 nan 0.000 0.454 295 L N 1.763 122.994 121.223 0.014 0.000 2.012 295 L HA 0.036 4.376 4.340 0.000 0.000 0.210 295 L C 2.522 179.403 176.870 0.018 0.000 1.073 295 L CA 2.118 56.965 54.840 0.010 0.000 0.748 295 L CB -1.219 40.859 42.059 0.031 0.000 0.891 295 L HN 0.279 nan 8.230 nan 0.000 0.431 296 G N -1.021 107.840 108.800 0.102 0.000 2.422 296 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 296 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 296 G C 1.754 176.625 174.900 -0.048 0.000 1.146 296 G CA 0.765 45.917 45.100 0.086 0.000 0.769 296 G HN 0.417 nan 8.290 nan 0.000 0.547 297 R N -0.385 120.093 120.500 -0.037 0.000 2.115 297 R HA 0.061 4.401 4.340 0.000 0.000 0.230 297 R C 2.603 178.818 176.300 -0.140 0.000 1.111 297 R CA 0.718 56.773 56.100 -0.076 0.000 0.976 297 R CB -0.311 29.956 30.300 -0.055 0.000 0.870 297 R HN 0.287 nan 8.270 nan 0.000 0.445 298 V N 1.183 121.001 119.914 -0.160 0.000 2.358 298 V HA -0.216 3.904 4.120 0.000 0.000 0.246 298 V C 2.171 178.138 176.094 -0.212 0.000 1.047 298 V CA 1.644 63.796 62.300 -0.247 0.000 1.035 298 V CB -0.293 31.400 31.823 -0.216 0.000 0.658 298 V HN 0.266 nan 8.190 nan 0.000 0.452 299 I N -0.107 120.352 120.570 -0.186 0.000 2.226 299 I HA -0.245 3.925 4.170 0.000 0.000 0.245 299 I C 2.529 178.527 176.117 -0.198 0.000 1.100 299 I CA 1.856 63.028 61.300 -0.213 0.000 1.374 299 I CB -0.632 37.173 38.000 -0.326 0.000 1.057 299 I HN 0.318 nan 8.210 nan 0.000 0.413 300 T N 0.740 115.183 114.554 -0.186 0.000 2.746 300 T HA -0.152 4.198 4.350 0.000 0.000 0.267 300 T C 2.058 176.683 174.700 -0.125 0.000 1.039 300 T CA 1.466 63.479 62.100 -0.145 0.000 1.142 300 T CB -0.300 68.500 68.868 -0.113 0.000 0.866 300 T HN 0.481 nan 8.240 nan 0.000 0.444 301 A N 1.078 123.812 122.820 -0.144 0.000 1.902 301 A HA 0.008 4.328 4.320 0.000 0.000 0.217 301 A C 2.299 179.805 177.584 -0.130 0.000 1.181 301 A CA 1.201 53.152 52.037 -0.144 0.000 0.623 301 A CB -0.794 18.079 19.000 -0.212 0.000 0.818 301 A HN 0.472 nan 8.150 nan 0.000 0.443 302 L N -0.099 121.039 121.223 -0.141 0.000 2.027 302 L HA -0.146 4.194 4.340 0.000 0.000 0.206 302 L C 2.705 179.527 176.870 -0.079 0.000 1.074 302 L CA 1.528 56.308 54.840 -0.100 0.000 0.745 302 L CB -0.650 41.356 42.059 -0.087 0.000 0.898 302 L HN 0.449 nan 8.230 nan 0.000 0.433 303 V N -2.824 117.035 119.914 -0.092 0.000 2.515 303 V HA -0.165 3.955 4.120 0.000 0.000 0.250 303 V C 1.665 177.722 176.094 -0.062 0.000 1.058 303 V CA 1.447 63.700 62.300 -0.078 0.000 1.064 303 V CB -0.680 31.086 31.823 -0.094 0.000 0.675 303 V HN 0.468 nan 8.190 nan 0.000 0.461 304 E N 0.062 120.224 120.200 -0.064 0.000 2.476 304 E HA 0.181 4.531 4.350 0.000 0.000 0.191 304 E C 0.362 176.937 176.600 -0.041 0.000 1.064 304 E CA -0.162 56.208 56.400 -0.049 0.000 0.866 304 E CB -0.055 29.616 29.700 -0.049 0.000 0.952 304 E HN 0.578 nan 8.360 nan 0.000 0.492 305 R N 1.096 121.569 120.500 -0.045 0.000 3.627 305 R HA -0.141 4.199 4.340 0.000 0.000 0.281 305 R C -0.056 176.227 176.300 -0.029 0.000 1.140 305 R CA 0.922 57.002 56.100 -0.034 0.000 0.761 305 R CB -2.609 27.677 30.300 -0.024 0.000 1.181 305 R HN 0.269 nan 8.270 nan 0.000 0.472 306 T N -2.633 111.897 114.554 -0.039 0.000 2.930 306 T HA 0.245 4.596 4.350 0.000 0.000 0.306 306 T C -1.000 173.691 174.700 -0.016 0.000 1.045 306 T CA -1.504 60.581 62.100 -0.026 0.000 1.134 306 T CB 1.329 70.177 68.868 -0.033 0.000 0.961 306 T HN -0.147 nan 8.240 nan 0.000 0.545 307 P HA -0.123 nan 4.420 nan 0.000 0.214 307 P C 0.288 177.627 177.300 0.066 0.000 1.163 307 P CA 1.332 64.453 63.100 0.036 0.000 0.889 307 P CB -0.110 31.616 31.700 0.044 0.000 0.790 308 H N -0.646 118.404 119.070 -0.034 0.000 2.517 308 H HA 0.389 4.945 4.556 0.000 0.000 0.317 308 H C -1.061 174.208 175.328 -0.100 0.000 1.080 308 H CA -0.736 55.285 56.048 -0.045 0.000 1.301 308 H CB 0.382 30.123 29.762 -0.035 0.000 1.425 308 H HN -0.308 nan 8.280 nan 0.000 0.471 309 V N 8.775 128.266 119.914 -0.705 0.000 2.357 309 V HA 0.247 4.367 4.120 0.000 0.000 0.284 309 V C -1.816 173.661 176.094 -1.029 0.000 1.018 309 V CA -1.578 60.244 62.300 -0.795 0.000 0.841 309 V CB 1.669 32.989 31.823 -0.839 0.000 0.991 309 V HN 0.876 nan 8.190 nan 0.000 0.437 310 P HA 0.005 nan 4.420 nan 0.000 0.262 310 P C 0.429 177.605 177.300 -0.208 0.000 1.647 310 P CA 0.102 62.966 63.100 -0.394 0.000 0.865 310 P CB -0.125 31.467 31.700 -0.180 0.000 1.834 311 Y N 1.122 121.354 120.300 -0.113 0.000 2.151 311 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 311 Y C 2.478 178.369 175.900 -0.015 0.000 1.166 311 Y CA 1.470 59.540 58.100 -0.049 0.000 1.163 311 Y CB -0.958 37.481 38.460 -0.035 0.000 0.974 311 Y HN 0.085 nan 8.280 nan 0.000 0.511 312 R N 0.384 120.987 120.500 0.172 0.000 2.316 312 R HA -0.083 4.257 4.340 0.000 0.000 0.202 312 R C 1.378 177.721 176.300 0.072 0.000 1.029 312 R CA 0.648 56.815 56.100 0.112 0.000 1.018 312 R CB -0.255 30.113 30.300 0.113 0.000 0.888 312 R HN 0.519 nan 8.270 nan 0.000 0.471 313 E N 0.634 120.870 120.200 0.060 0.000 2.511 313 E HA -0.035 4.315 4.350 0.000 0.000 0.196 313 E C 0.113 176.728 176.600 0.025 0.000 1.066 313 E CA 0.358 56.781 56.400 0.038 0.000 0.871 313 E CB 0.357 30.075 29.700 0.030 0.000 0.863 313 E HN 0.179 nan 8.360 nan 0.000 0.520 314 S N -1.309 114.408 115.700 0.028 0.000 2.570 314 S HA 0.291 4.761 4.470 0.000 0.000 0.270 314 S C 0.229 174.838 174.600 0.015 0.000 1.149 314 S CA -0.985 57.224 58.200 0.015 0.000 0.837 314 S CB 1.945 65.147 63.200 0.004 0.000 1.124 314 S HN -0.120 nan 8.310 nan 0.000 0.465 315 K N 0.121 120.523 120.400 0.003 0.000 2.097 315 K HA -0.010 4.310 4.320 0.000 0.000 0.205 315 K C 1.807 178.410 176.600 0.006 0.000 1.050 315 K CA 1.207 57.495 56.287 0.001 0.000 0.938 315 K CB -0.482 32.016 32.500 -0.002 0.000 0.718 315 K HN 0.503 nan 8.250 nan 0.000 0.442 316 L N 1.645 122.857 121.223 -0.019 0.000 2.012 316 L HA -0.187 4.153 4.340 0.000 0.000 0.210 316 L C 2.346 179.237 176.870 0.035 0.000 1.073 316 L CA 2.208 57.031 54.840 -0.029 0.000 0.748 316 L CB -0.909 41.041 42.059 -0.183 0.000 0.891 316 L HN 0.290 nan 8.230 nan 0.000 0.431 317 T N -3.745 110.838 114.554 0.049 0.000 2.995 317 T HA -0.093 4.257 4.350 0.000 0.000 0.269 317 T C 1.999 176.774 174.700 0.125 0.000 1.091 317 T CA 0.812 62.986 62.100 0.123 0.000 1.128 317 T CB -0.376 68.577 68.868 0.141 0.000 0.891 317 T HN 0.358 nan 8.240 nan 0.000 0.492 318 R N 0.432 120.976 120.500 0.073 0.000 2.075 318 R HA 0.265 4.605 4.340 0.000 0.000 0.226 318 R C 2.454 178.759 176.300 0.009 0.000 1.114 318 R CA 1.173 57.298 56.100 0.041 0.000 0.972 318 R CB -0.396 29.921 30.300 0.029 0.000 0.869 318 R HN 0.398 nan 8.270 nan 0.000 0.437 319 I N 0.838 121.420 120.570 0.020 0.000 2.286 319 I HA -0.232 3.938 4.170 0.000 0.000 0.248 319 I C 1.444 177.569 176.117 0.014 0.000 1.115 319 I CA 1.296 62.605 61.300 0.014 0.000 1.392 319 I CB 0.039 38.052 38.000 0.023 0.000 1.065 319 I HN 0.126 nan 8.210 nan 0.000 0.418 320 L N 0.344 121.594 121.223 0.045 0.000 2.872 320 L HA 0.132 4.472 4.340 0.000 0.000 0.245 320 L C 1.953 178.853 176.870 0.051 0.000 1.211 320 L CA -0.049 54.832 54.840 0.069 0.000 1.013 320 L CB -0.146 42.016 42.059 0.171 0.000 1.326 320 L HN 0.263 nan 8.230 nan 0.000 0.525 321 Q N 1.106 120.871 119.800 -0.058 0.000 2.133 321 Q HA -0.302 4.038 4.340 0.000 0.000 0.208 321 Q C 1.479 177.320 176.000 -0.265 0.000 0.991 321 Q CA 2.398 58.023 55.803 -0.297 0.000 0.867 321 Q CB 0.102 28.518 28.738 -0.536 0.000 0.911 321 Q HN 0.465 nan 8.270 nan 0.000 0.417 322 D N -0.941 119.371 120.400 -0.147 0.000 2.350 322 D HA -0.033 4.607 4.640 0.000 0.000 0.216 322 D C 1.122 177.415 176.300 -0.011 0.000 0.968 322 D CA 0.846 54.793 54.000 -0.089 0.000 0.894 322 D CB 0.085 40.848 40.800 -0.062 0.000 0.909 322 D HN 0.175 nan 8.370 nan 0.000 0.520 323 S N -0.925 114.801 115.700 0.043 0.000 2.528 323 S HA 0.176 4.646 4.470 0.000 0.000 0.219 323 S C 0.633 175.344 174.600 0.184 0.000 0.985 323 S CA -0.038 58.234 58.200 0.120 0.000 0.914 323 S CB 0.393 63.689 63.200 0.160 0.000 0.776 323 S HN 0.224 nan 8.310 nan 0.000 0.526 324 L N 1.558 122.878 121.223 0.162 0.000 2.387 324 L HA 0.508 4.848 4.340 0.000 0.000 0.259 324 L C 0.914 177.896 176.870 0.187 0.000 1.050 324 L CA -0.517 54.436 54.840 0.188 0.000 0.922 324 L CB 0.649 42.870 42.059 0.269 0.000 1.280 324 L HN 0.267 nan 8.230 nan 0.000 0.449 325 G N 1.299 110.164 108.800 0.108 0.000 2.147 325 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 325 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 325 G C 0.353 175.291 174.900 0.063 0.000 1.005 325 G CA 0.057 45.210 45.100 0.088 0.000 0.713 325 G HN 0.788 nan 8.290 nan 0.000 0.515 326 G N -1.120 107.700 108.800 0.034 0.000 3.039 326 G HA2 0.601 4.562 3.960 0.000 0.000 0.159 326 G HA3 0.601 4.562 3.960 0.000 0.000 0.159 326 G C 0.657 175.554 174.900 -0.006 0.000 1.284 326 G CA -0.375 44.721 45.100 -0.005 0.000 0.996 326 G HN 0.300 nan 8.290 nan 0.000 0.592 327 R N -0.486 120.005 120.500 -0.016 0.000 2.388 327 R HA 0.216 4.556 4.340 0.000 0.000 0.247 327 R C -0.096 176.194 176.300 -0.017 0.000 0.931 327 R CA 0.050 56.140 56.100 -0.018 0.000 1.082 327 R CB 0.389 30.681 30.300 -0.012 0.000 1.135 327 R HN 0.244 nan 8.270 nan 0.000 0.525 328 T N 1.277 115.827 114.554 -0.007 0.000 2.837 328 T HA 0.196 4.546 4.350 0.000 0.000 0.285 328 T C -0.137 174.561 174.700 -0.003 0.000 0.984 328 T CA -0.568 61.532 62.100 -0.000 0.000 1.049 328 T CB 1.669 70.541 68.868 0.006 0.000 0.947 328 T HN 0.170 nan 8.240 nan 0.000 0.472 329 R N 2.408 122.900 120.500 -0.013 0.000 2.296 329 R HA 0.323 4.663 4.340 0.000 0.000 0.323 329 R C -0.649 175.659 176.300 0.014 0.000 1.067 329 R CA 0.049 56.139 56.100 -0.016 0.000 0.946 329 R CB 0.068 30.346 30.300 -0.036 0.000 0.991 329 R HN 0.521 nan 8.270 nan 0.000 0.448 330 T N 2.753 117.332 114.554 0.042 0.000 2.888 330 T HA 0.445 4.795 4.350 0.000 0.000 0.284 330 T C -0.925 173.836 174.700 0.103 0.000 1.017 330 T CA -0.561 61.594 62.100 0.091 0.000 1.022 330 T CB 1.799 70.771 68.868 0.174 0.000 1.013 330 T HN 0.570 nan 8.240 nan 0.000 0.465 331 S N 1.642 117.421 115.700 0.132 0.000 2.541 331 S HA 0.663 5.133 4.470 0.000 0.000 0.280 331 S C -0.929 173.800 174.600 0.215 0.000 1.112 331 S CA -0.676 57.603 58.200 0.131 0.000 0.925 331 S CB 1.038 64.286 63.200 0.080 0.000 1.067 331 S HN 0.545 nan 8.310 nan 0.000 0.479 332 I N 2.738 123.421 120.570 0.188 0.000 2.436 332 I HA 0.460 4.630 4.170 0.000 0.000 0.289 332 I C -0.996 175.209 176.117 0.147 0.000 1.010 332 I CA -0.545 60.883 61.300 0.213 0.000 1.098 332 I CB 1.541 39.626 38.000 0.142 0.000 1.266 332 I HN 0.470 nan 8.210 nan 0.000 0.434 333 I N 5.927 126.592 120.570 0.159 0.000 2.330 333 I HA 0.414 4.584 4.170 0.000 0.000 0.286 333 I C 0.365 176.548 176.117 0.109 0.000 1.025 333 I CA -0.377 60.991 61.300 0.114 0.000 1.197 333 I CB 1.386 39.448 38.000 0.102 0.000 1.358 333 I HN 0.583 nan 8.210 nan 0.000 0.467 334 A N 4.926 127.770 122.820 0.040 0.000 2.276 334 A HA 0.599 4.919 4.320 0.000 0.000 0.300 334 A C 0.347 177.934 177.584 0.005 0.000 1.235 334 A CA -0.387 51.680 52.037 0.049 0.000 0.867 334 A CB 0.260 19.230 19.000 -0.050 0.000 1.137 334 A HN 0.701 nan 8.150 nan 0.000 0.527 335 T N 0.968 115.539 114.554 0.028 0.000 2.829 335 T HA 0.694 5.044 4.350 0.000 0.000 0.282 335 T C -0.012 174.668 174.700 -0.032 0.000 0.990 335 T CA -0.449 61.648 62.100 -0.006 0.000 1.028 335 T CB 0.563 69.430 68.868 -0.001 0.000 0.951 335 T HN 0.905 nan 8.240 nan 0.000 0.460 336 I N -0.954 119.588 120.570 -0.047 0.000 3.145 336 I HA 0.845 5.015 4.170 0.000 0.000 0.313 336 I C -0.454 175.618 176.117 -0.076 0.000 1.122 336 I CA -1.227 60.039 61.300 -0.056 0.000 0.987 336 I CB 2.205 40.173 38.000 -0.053 0.000 1.236 336 I HN 0.672 nan 8.210 nan 0.000 0.453 337 S N 1.486 117.139 115.700 -0.077 0.000 2.578 337 S HA 0.638 5.109 4.470 0.000 0.000 0.301 337 S C -2.026 172.496 174.600 -0.131 0.000 1.091 337 S CA -1.623 56.510 58.200 -0.111 0.000 1.032 337 S CB 1.668 64.823 63.200 -0.076 0.000 1.064 337 S HN 0.682 nan 8.310 nan 0.000 0.508 338 P HA 0.241 nan 4.420 nan 0.000 0.251 338 P C 0.088 177.334 177.300 -0.090 0.000 1.223 338 P CA 0.061 62.989 63.100 -0.286 0.000 0.796 338 P CB -0.014 31.256 31.700 -0.716 0.000 1.068 339 A N 1.094 123.912 122.820 -0.004 0.000 2.401 339 A HA 0.304 4.624 4.320 0.000 0.000 0.259 339 A C 1.670 179.322 177.584 0.114 0.000 1.103 339 A CA 0.195 52.343 52.037 0.185 0.000 0.789 339 A CB 0.177 19.282 19.000 0.174 0.000 1.035 339 A HN 0.204 nan 8.150 nan 0.000 0.491 340 S N 2.911 118.688 115.700 0.129 0.000 2.419 340 S HA -0.148 4.322 4.470 0.000 0.000 0.233 340 S C 1.668 176.305 174.600 0.061 0.000 1.016 340 S CA 1.087 59.340 58.200 0.087 0.000 0.974 340 S CB -0.334 62.916 63.200 0.084 0.000 0.786 340 S HN 0.756 nan 8.310 nan 0.000 0.492 341 L N 2.305 123.564 121.223 0.059 0.000 2.191 341 L HA 0.019 4.359 4.340 0.000 0.000 0.212 341 L C 0.697 177.585 176.870 0.030 0.000 1.103 341 L CA 1.780 56.644 54.840 0.040 0.000 0.769 341 L CB -1.411 40.670 42.059 0.037 0.000 0.908 341 L HN 0.409 nan 8.230 nan 0.000 0.438 342 N N -0.638 118.081 118.700 0.030 0.000 2.268 342 N HA -0.034 4.706 4.740 0.000 0.000 0.204 342 N C 1.446 176.968 175.510 0.020 0.000 1.124 342 N CA -0.238 52.822 53.050 0.016 0.000 0.838 342 N CB 0.378 38.866 38.487 0.002 0.000 0.994 342 N HN 0.119 nan 8.380 nan 0.000 0.489 343 L N 1.716 122.959 121.223 0.032 0.000 1.997 343 L HA -0.264 4.076 4.340 0.000 0.000 0.216 343 L C 2.211 179.104 176.870 0.039 0.000 1.074 343 L CA 1.937 56.801 54.840 0.040 0.000 0.763 343 L CB -0.515 41.572 42.059 0.046 0.000 0.890 343 L HN 0.259 nan 8.230 nan 0.000 0.434 344 E N -1.073 119.147 120.200 0.033 0.000 2.058 344 E HA -0.248 4.102 4.350 0.000 0.000 0.194 344 E C 1.978 178.596 176.600 0.029 0.000 0.997 344 E CA 1.422 57.842 56.400 0.033 0.000 0.801 344 E CB -0.070 29.646 29.700 0.027 0.000 0.746 344 E HN 0.547 nan 8.360 nan 0.000 0.450 345 E N -0.077 120.132 120.200 0.015 0.000 2.150 345 E HA -0.114 4.236 4.350 0.000 0.000 0.193 345 E C 2.154 178.758 176.600 0.007 0.000 0.985 345 E CA 1.198 57.601 56.400 0.004 0.000 0.814 345 E CB -0.378 29.311 29.700 -0.018 0.000 0.752 345 E HN 0.282 nan 8.360 nan 0.000 0.466 346 T N 1.807 116.365 114.554 0.008 0.000 2.708 346 T HA -0.075 4.275 4.350 0.000 0.000 0.266 346 T C 2.095 176.799 174.700 0.007 0.000 1.037 346 T CA 0.758 62.859 62.100 0.003 0.000 1.146 346 T CB -0.185 68.688 68.868 0.008 0.000 0.865 346 T HN 0.098 nan 8.240 nan 0.000 0.435 347 L N 0.748 121.992 121.223 0.034 0.000 2.083 347 L HA -0.095 4.245 4.340 0.000 0.000 0.209 347 L C 2.868 179.760 176.870 0.036 0.000 1.083 347 L CA 1.061 55.931 54.840 0.050 0.000 0.752 347 L CB -0.602 41.516 42.059 0.099 0.000 0.899 347 L HN 0.292 nan 8.230 nan 0.000 0.433 348 S N -0.767 114.966 115.700 0.054 0.000 2.368 348 S HA -0.192 4.278 4.470 0.000 0.000 0.225 348 S C 2.003 176.672 174.600 0.115 0.000 1.030 348 S CA 2.059 60.309 58.200 0.084 0.000 0.999 348 S CB -0.167 63.078 63.200 0.074 0.000 0.844 348 S HN 0.408 nan 8.310 nan 0.000 0.459 349 T N 2.753 117.362 114.554 0.091 0.000 2.746 349 T HA 0.031 4.381 4.350 0.000 0.000 0.267 349 T C 1.734 176.482 174.700 0.081 0.000 1.039 349 T CA 1.486 63.676 62.100 0.150 0.000 1.142 349 T CB -0.392 68.535 68.868 0.098 0.000 0.866 349 T HN 0.325 nan 8.240 nan 0.000 0.444 350 L N 0.494 121.686 121.223 -0.052 0.000 2.046 350 L HA -0.078 4.262 4.340 0.000 0.000 0.208 350 L C 2.780 179.570 176.870 -0.133 0.000 1.077 350 L CA 1.188 55.915 54.840 -0.189 0.000 0.747 350 L CB -0.435 41.265 42.059 -0.598 0.000 0.896 350 L HN 0.167 nan 8.230 nan 0.000 0.432 351 E N -0.530 119.618 120.200 -0.088 0.000 2.106 351 E HA -0.242 4.108 4.350 0.000 0.000 0.192 351 E C 1.959 178.638 176.600 0.132 0.000 0.984 351 E CA 1.167 57.607 56.400 0.067 0.000 0.806 351 E CB -0.250 29.516 29.700 0.110 0.000 0.750 351 E HN 0.409 nan 8.360 nan 0.000 0.458 352 Y N 0.101 120.393 120.300 -0.013 0.000 2.163 352 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 352 Y C 2.027 177.853 175.900 -0.123 0.000 1.136 352 Y CA 1.809 59.854 58.100 -0.092 0.000 1.147 352 Y CB -0.538 37.822 38.460 -0.167 0.000 0.987 352 Y HN 0.083 nan 8.280 nan 0.000 0.509 353 A N -0.647 122.287 122.820 0.191 0.000 1.898 353 A HA -0.227 4.093 4.320 0.000 0.000 0.216 353 A C 2.273 180.022 177.584 0.274 0.000 1.181 353 A CA 1.725 53.865 52.037 0.172 0.000 0.620 353 A CB -1.300 17.779 19.000 0.130 0.000 0.819 353 A HN 0.699 nan 8.150 nan 0.000 0.442 354 H N 0.034 119.266 119.070 0.270 0.000 2.387 354 H HA -0.043 4.513 4.556 0.000 0.000 0.299 354 H C 2.235 177.558 175.328 -0.008 0.000 1.090 354 H CA 1.751 57.851 56.048 0.088 0.000 1.332 354 H CB 0.022 29.788 29.762 0.008 0.000 1.386 354 H HN 0.473 nan 8.280 nan 0.000 0.516 355 R N -0.052 120.491 120.500 0.071 0.000 2.075 355 R HA -0.012 4.328 4.340 0.000 0.000 0.232 355 R C 2.570 178.791 176.300 -0.131 0.000 1.126 355 R CA 0.907 56.983 56.100 -0.040 0.000 0.963 355 R CB -0.184 30.054 30.300 -0.103 0.000 0.858 355 R HN 0.229 nan 8.270 nan 0.000 0.435 356 A N 1.578 124.295 122.820 -0.172 0.000 2.070 356 A HA -0.180 4.141 4.320 0.000 0.000 0.220 356 A C 1.715 179.236 177.584 -0.106 0.000 1.159 356 A CA 1.253 53.184 52.037 -0.176 0.000 0.656 356 A CB -0.272 18.612 19.000 -0.194 0.000 0.800 356 A HN 0.228 nan 8.150 nan 0.000 0.453 357 K N 0.175 120.513 120.400 -0.104 0.000 2.211 357 K HA -0.110 4.210 4.320 0.000 0.000 0.204 357 K C 0.853 177.392 176.600 -0.101 0.000 1.047 357 K CA 1.187 57.409 56.287 -0.107 0.000 0.935 357 K CB -0.174 32.196 32.500 -0.218 0.000 0.728 357 K HN 0.457 nan 8.250 nan 0.000 0.452 358 N N 0.870 119.507 118.700 -0.105 0.000 2.521 358 N HA 0.009 4.749 4.740 0.000 0.000 0.188 358 N C 0.342 175.813 175.510 -0.064 0.000 1.146 358 N CA 0.501 53.502 53.050 -0.081 0.000 0.893 358 N CB 0.138 38.580 38.487 -0.076 0.000 0.975 358 N HN 0.194 nan 8.380 nan 0.000 0.451 359 I N 1.916 122.448 120.570 -0.063 0.000 2.556 359 I HA 0.028 4.198 4.170 0.000 0.000 0.284 359 I C 0.142 176.244 176.117 -0.026 0.000 1.114 359 I CA -0.017 61.256 61.300 -0.045 0.000 1.418 359 I CB 0.559 38.533 38.000 -0.043 0.000 1.394 359 I HN -0.229 nan 8.210 nan 0.000 0.552 360 L N 7.034 128.247 121.223 -0.018 0.000 2.296 360 L HA 0.427 4.767 4.340 0.000 0.000 0.286 360 L C -0.492 176.377 176.870 -0.002 0.000 1.023 360 L CA -0.523 54.309 54.840 -0.013 0.000 0.812 360 L CB 1.053 43.102 42.059 -0.016 0.000 1.223 360 L HN 0.569 nan 8.230 nan 0.000 0.421 361 N N 1.816 120.513 118.700 -0.005 0.000 2.362 361 N HA 0.473 5.213 4.740 0.000 0.000 0.299 361 N C -1.061 174.437 175.510 -0.021 0.000 1.170 361 N CA -0.815 52.233 53.050 -0.004 0.000 0.825 361 N CB 1.805 40.294 38.487 0.003 0.000 1.299 361 N HN 0.381 nan 8.380 nan 0.000 0.502 362 K N 1.141 121.525 120.400 -0.025 0.000 2.562 362 K HA 0.363 4.683 4.320 0.000 0.000 0.206 362 K C -2.630 173.934 176.600 -0.060 0.000 1.033 362 K CA -1.483 54.781 56.287 -0.040 0.000 1.029 362 K CB 1.322 33.807 32.500 -0.026 0.000 1.393 362 K HN 0.318 nan 8.250 nan 0.000 0.539 363 P HA -0.193 nan 4.420 nan 0.000 0.261 363 P C 0.138 177.346 177.300 -0.154 0.000 1.165 363 P CA 0.601 63.600 63.100 -0.168 0.000 0.759 363 P CB 0.389 31.920 31.700 -0.282 0.000 0.772 364 E N 0.000 120.152 120.200 -0.080 0.000 2.725 364 E HA 0.000 4.350 4.350 0.000 0.000 0.291 364 E CA 0.000 56.420 56.400 0.033 0.000 0.976 364 E CB 0.000 29.842 29.700 0.237 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440