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 2q2y_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 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 0.000 175.501 175.510 -0.016 0.000 1.280 18 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 18 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 19 I N 2.963 123.525 120.570 -0.014 0.000 2.517 19 I HA 0.047 4.217 4.170 0.000 0.000 0.285 19 I C -0.197 175.927 176.117 0.013 0.000 1.106 19 I CA 0.426 61.730 61.300 0.007 0.000 1.402 19 I CB 0.853 38.857 38.000 0.008 0.000 1.399 19 I HN 0.319 nan 8.210 nan 0.000 0.535 20 Q N 5.167 124.986 119.800 0.033 0.000 2.286 20 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 20 Q C -0.984 175.059 176.000 0.073 0.000 0.941 20 Q CA -0.295 55.535 55.803 0.046 0.000 0.912 20 Q CB 1.935 30.699 28.738 0.045 0.000 1.192 20 Q HN 0.413 nan 8.270 nan 0.000 0.410 21 V N 3.603 123.572 119.914 0.092 0.000 2.444 21 V HA 0.490 4.610 4.120 0.000 0.000 0.294 21 V C -0.389 175.775 176.094 0.117 0.000 1.022 21 V CA -0.794 61.575 62.300 0.116 0.000 0.850 21 V CB 1.588 33.508 31.823 0.162 0.000 0.992 21 V HN 0.613 nan 8.190 nan 0.000 0.426 22 V N 3.548 123.496 119.914 0.057 0.000 2.815 22 V HA 0.867 4.987 4.120 0.000 0.000 0.314 22 V C -0.689 175.339 176.094 -0.109 0.000 1.064 22 V CA -0.693 61.620 62.300 0.022 0.000 0.952 22 V CB 2.188 34.102 31.823 0.151 0.000 1.020 22 V HN 0.477 nan 8.190 nan 0.000 0.439 23 V N 4.106 123.901 119.914 -0.199 0.000 2.448 23 V HA 0.606 4.726 4.120 0.000 0.000 0.295 23 V C 0.039 176.127 176.094 -0.009 0.000 1.025 23 V CA -0.569 61.583 62.300 -0.246 0.000 0.859 23 V CB 1.550 33.044 31.823 -0.547 0.000 0.988 23 V HN 1.019 nan 8.190 nan 0.000 0.431 24 R N 3.046 123.567 120.500 0.034 0.000 2.387 24 R HA 0.620 4.961 4.340 0.000 0.000 0.314 24 R C -1.090 175.233 176.300 0.039 0.000 0.958 24 R CA -0.321 55.843 56.100 0.106 0.000 0.846 24 R CB 1.406 31.767 30.300 0.100 0.000 1.147 24 R HN 0.785 nan 8.270 nan 0.000 0.447 25 C N 5.676 125.005 119.300 0.048 0.000 2.351 25 C HA 0.579 5.039 4.460 0.000 0.000 0.326 25 C C 0.061 175.047 174.990 -0.007 0.000 1.272 25 C CA -0.779 58.239 59.018 0.001 0.000 1.650 25 C CB 0.426 28.164 27.740 -0.003 0.000 2.257 25 C HN 1.002 nan 8.230 nan 0.000 0.505 26 R N 6.161 126.627 120.500 -0.057 0.000 2.532 26 R HA 0.775 5.115 4.340 0.000 0.000 0.272 26 R C -2.699 173.547 176.300 -0.090 0.000 1.032 26 R CA -1.087 54.964 56.100 -0.082 0.000 1.089 26 R CB 0.232 30.453 30.300 -0.133 0.000 1.098 26 R HN 0.509 nan 8.270 nan 0.000 0.526 27 P HA 0.062 nan 4.420 nan 0.000 0.277 27 P C -0.759 176.537 177.300 -0.008 0.000 1.240 27 P CA -0.446 62.658 63.100 0.006 0.000 0.798 27 P CB 0.359 32.078 31.700 0.032 0.000 0.979 28 F N 1.684 121.610 119.950 -0.040 0.000 2.604 28 F HA -0.096 4.431 4.527 0.000 0.000 0.393 28 F C 1.617 177.388 175.800 -0.048 0.000 1.043 28 F CA 0.797 58.772 58.000 -0.041 0.000 1.227 28 F CB -0.399 38.584 39.000 -0.028 0.000 1.016 28 F HN 0.354 nan 8.300 nan 0.000 0.556 29 N N 3.639 122.394 118.700 0.092 0.000 2.525 29 N HA 0.078 4.818 4.740 0.000 0.000 0.271 29 N C 0.744 176.296 175.510 0.071 0.000 1.194 29 N CA -0.638 52.435 53.050 0.039 0.000 0.964 29 N CB 0.540 39.017 38.487 -0.015 0.000 1.126 29 N HN 0.640 nan 8.380 nan 0.000 0.452 30 L N 0.708 121.952 121.223 0.036 0.000 2.369 30 L HA -0.246 4.094 4.340 0.000 0.000 0.220 30 L C 1.966 178.857 176.870 0.034 0.000 1.119 30 L CA 2.143 57.001 54.840 0.030 0.000 0.780 30 L CB -0.756 41.311 42.059 0.015 0.000 0.906 30 L HN 0.819 nan 8.230 nan 0.000 0.442 31 A N -0.992 121.851 122.820 0.038 0.000 1.930 31 A HA -0.121 4.199 4.320 0.000 0.000 0.215 31 A C 2.077 179.698 177.584 0.062 0.000 1.176 31 A CA 1.491 53.550 52.037 0.037 0.000 0.632 31 A CB -0.326 18.688 19.000 0.024 0.000 0.819 31 A HN 0.621 nan 8.150 nan 0.000 0.445 32 E N -1.143 119.126 120.200 0.115 0.000 2.452 32 E HA 0.043 4.393 4.350 0.000 0.000 0.197 32 E C 1.967 178.634 176.600 0.112 0.000 1.022 32 E CA -0.281 56.239 56.400 0.200 0.000 0.890 32 E CB 0.169 30.146 29.700 0.462 0.000 0.918 32 E HN 0.203 nan 8.360 nan 0.000 0.496 33 R N 1.832 122.375 120.500 0.072 0.000 2.070 33 R HA -0.083 4.257 4.340 0.000 0.000 0.227 33 R C 2.225 178.503 176.300 -0.036 0.000 1.147 33 R CA 1.577 57.671 56.100 -0.010 0.000 0.924 33 R CB -0.673 29.636 30.300 0.015 0.000 0.827 33 R HN 0.198 nan 8.270 nan 0.000 0.431 34 K N 0.353 120.748 120.400 -0.009 0.000 2.152 34 K HA -0.010 4.310 4.320 0.000 0.000 0.206 34 K C 1.716 178.309 176.600 -0.011 0.000 1.048 34 K CA 1.694 57.974 56.287 -0.011 0.000 0.933 34 K CB -0.291 32.209 32.500 -0.000 0.000 0.721 34 K HN 0.074 nan 8.250 nan 0.000 0.447 35 A N 2.028 124.848 122.820 0.001 0.000 2.248 35 A HA -0.025 4.295 4.320 0.000 0.000 0.210 35 A C 0.705 178.284 177.584 -0.009 0.000 1.174 35 A CA 0.690 52.733 52.037 0.008 0.000 0.750 35 A CB -0.796 18.224 19.000 0.032 0.000 0.780 35 A HN 0.592 nan 8.150 nan 0.000 0.478 36 S N -2.256 113.415 115.700 -0.049 0.000 3.231 36 S HA 0.013 4.483 4.470 0.000 0.000 0.334 36 S C 0.326 174.878 174.600 -0.080 0.000 0.910 36 S CA 0.366 58.510 58.200 -0.094 0.000 1.342 36 S CB -2.289 60.872 63.200 -0.064 0.000 0.950 36 S HN 1.845 nan 8.310 nan 0.000 0.526 37 A N 2.187 124.923 122.820 -0.140 0.000 2.420 37 A HA 0.862 5.182 4.320 0.000 0.000 0.291 37 A C 0.108 177.669 177.584 -0.038 0.000 1.228 37 A CA -0.444 51.589 52.037 -0.007 0.000 0.933 37 A CB 0.361 19.437 19.000 0.126 0.000 1.428 37 A HN 1.466 nan 8.150 nan 0.000 0.493 38 H N -1.606 117.500 119.070 0.059 0.000 2.505 38 H HA 0.695 5.251 4.556 0.000 0.000 0.338 38 H C -0.400 175.155 175.328 0.378 0.000 1.057 38 H CA -0.264 55.852 56.048 0.113 0.000 1.202 38 H CB 1.285 31.090 29.762 0.072 0.000 1.466 38 H HN 0.353 nan 8.280 nan 0.000 0.499 39 S N 2.200 118.165 115.700 0.442 0.000 2.549 39 S HA 0.124 4.594 4.470 0.000 0.000 0.279 39 S C 1.150 175.870 174.600 0.200 0.000 1.321 39 S CA -0.520 57.927 58.200 0.412 0.000 1.054 39 S CB -0.093 63.351 63.200 0.407 0.000 0.899 39 S HN 0.745 nan 8.310 nan 0.000 0.497 40 I N 2.213 122.836 120.570 0.089 0.000 4.082 40 I HA 0.457 4.627 4.170 0.000 0.000 0.337 40 I C -0.600 175.560 176.117 0.071 0.000 1.352 40 I CA -0.258 61.094 61.300 0.088 0.000 1.097 40 I CB 0.606 38.633 38.000 0.046 0.000 1.048 40 I HN 0.210 nan 8.210 nan 0.000 0.393 41 V N 1.883 121.830 119.914 0.054 0.000 2.495 41 V HA 0.464 4.584 4.120 0.000 0.000 0.298 41 V C -0.575 175.562 176.094 0.071 0.000 1.031 41 V CA -0.366 61.966 62.300 0.053 0.000 0.871 41 V CB 1.673 33.501 31.823 0.008 0.000 0.988 41 V HN 0.237 nan 8.190 nan 0.000 0.432 42 E N 2.781 123.029 120.200 0.079 0.000 2.218 42 E HA 0.452 4.803 4.350 0.000 0.000 0.263 42 E C -1.469 175.179 176.600 0.080 0.000 0.879 42 E CA -0.484 55.964 56.400 0.079 0.000 0.762 42 E CB 1.916 31.661 29.700 0.075 0.000 1.166 42 E HN 0.648 nan 8.360 nan 0.000 0.415 43 C N 2.567 121.911 119.300 0.073 0.000 2.255 43 C HA 0.275 4.735 4.460 0.000 0.000 0.326 43 C C -0.116 174.911 174.990 0.060 0.000 1.258 43 C CA -0.772 58.289 59.018 0.072 0.000 1.676 43 C CB -0.079 27.700 27.740 0.065 0.000 2.314 43 C HN 0.645 nan 8.230 nan 0.000 0.509 44 D N 4.473 124.909 120.400 0.059 0.000 2.467 44 D HA 0.273 4.914 4.640 0.000 0.000 0.220 44 D C -1.558 174.754 176.300 0.020 0.000 1.103 44 D CA -2.020 52.005 54.000 0.041 0.000 0.886 44 D CB 1.186 42.011 40.800 0.042 0.000 1.025 44 D HN 0.207 nan 8.370 nan 0.000 0.514 45 P HA -0.144 nan 4.420 nan 0.000 0.216 45 P C 1.543 178.819 177.300 -0.041 0.000 1.150 45 P CA 0.347 63.416 63.100 -0.051 0.000 0.837 45 P CB 0.467 32.140 31.700 -0.045 0.000 0.786 46 V N -0.747 119.160 119.914 -0.011 0.000 2.667 46 V HA -0.108 4.012 4.120 0.000 0.000 0.252 46 V C 2.153 178.246 176.094 -0.002 0.000 1.065 46 V CA 1.655 63.952 62.300 -0.006 0.000 1.083 46 V CB -0.644 31.182 31.823 0.004 0.000 0.692 46 V HN -0.033 nan 8.190 nan 0.000 0.468 47 R N -0.138 120.367 120.500 0.007 0.000 2.334 47 R HA 0.131 4.471 4.340 0.000 0.000 0.216 47 R C 0.315 176.629 176.300 0.024 0.000 0.905 47 R CA -0.053 56.056 56.100 0.015 0.000 1.064 47 R CB 0.261 30.573 30.300 0.020 0.000 1.046 47 R HN 0.270 nan 8.270 nan 0.000 0.508 48 K N 1.220 121.632 120.400 0.020 0.000 3.148 48 K HA -0.241 4.079 4.320 0.000 0.000 0.267 48 K C -0.710 175.963 176.600 0.121 0.000 0.996 48 K CA 1.164 57.479 56.287 0.046 0.000 0.737 48 K CB -1.833 30.690 32.500 0.039 0.000 1.308 48 K HN 0.554 nan 8.250 nan 0.000 0.470 49 E N -0.208 120.065 120.200 0.122 0.000 2.331 49 E HA 0.511 4.861 4.350 0.000 0.000 0.275 49 E C -1.500 175.217 176.600 0.194 0.000 0.895 49 E CA -0.858 55.642 56.400 0.167 0.000 0.753 49 E CB 2.495 32.247 29.700 0.086 0.000 1.216 49 E HN 0.063 nan 8.360 nan 0.000 0.434 50 V N 2.460 122.549 119.914 0.292 0.000 2.604 50 V HA 0.718 4.838 4.120 0.000 0.000 0.305 50 V C -1.371 174.873 176.094 0.250 0.000 1.043 50 V CA -0.210 62.244 62.300 0.257 0.000 0.888 50 V CB 1.882 33.869 31.823 0.273 0.000 0.995 50 V HN 0.604 nan 8.190 nan 0.000 0.429 51 S N 4.550 120.352 115.700 0.170 0.000 2.594 51 S HA 0.775 5.246 4.470 0.000 0.000 0.296 51 S C -1.155 173.520 174.600 0.124 0.000 1.124 51 S CA -0.492 57.788 58.200 0.132 0.000 1.011 51 S CB 1.447 64.693 63.200 0.077 0.000 1.016 51 S HN 0.873 nan 8.310 nan 0.000 0.485 52 V N 5.511 125.507 119.914 0.136 0.000 2.459 52 V HA 0.568 4.688 4.120 0.000 0.000 0.295 52 V C 0.312 176.459 176.094 0.088 0.000 1.029 52 V CA -0.996 61.374 62.300 0.116 0.000 0.874 52 V CB 1.575 33.485 31.823 0.146 0.000 0.985 52 V HN 0.845 nan 8.190 nan 0.000 0.438 53 R N 2.523 123.072 120.500 0.081 0.000 2.220 53 R HA 0.244 4.584 4.340 0.000 0.000 0.340 53 R C 0.917 177.262 176.300 0.074 0.000 1.076 53 R CA 0.388 56.533 56.100 0.075 0.000 0.920 53 R CB 0.986 31.340 30.300 0.091 0.000 1.062 53 R HN 0.941 nan 8.270 nan 0.000 0.469 54 T N 0.378 114.968 114.554 0.060 0.000 3.065 54 T HA 0.177 4.527 4.350 0.000 0.000 0.252 54 T C 1.002 175.731 174.700 0.049 0.000 1.099 54 T CA 0.341 62.475 62.100 0.055 0.000 1.063 54 T CB 0.548 69.446 68.868 0.049 0.000 0.948 54 T HN 0.541 nan 8.240 nan 0.000 0.506 55 G N 0.652 109.480 108.800 0.047 0.000 3.365 55 G HA2 0.667 4.627 3.960 0.000 0.000 0.185 55 G HA3 0.667 4.627 3.960 0.000 0.000 0.185 55 G C 0.134 175.061 174.900 0.045 0.000 1.565 55 G CA -0.283 44.840 45.100 0.038 0.000 0.984 55 G HN 0.706 nan 8.290 nan 0.000 0.604 56 G N -2.223 106.596 108.800 0.031 0.000 2.708 56 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 56 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 56 G C -0.817 174.086 174.900 0.005 0.000 1.416 56 G CA -0.744 44.367 45.100 0.018 0.000 0.829 56 G HN 1.017 nan 8.290 nan 0.000 0.480 57 L N -1.446 119.764 121.223 -0.020 0.000 0.922 57 L HA -0.224 4.116 4.340 0.000 0.000 0.363 57 L C 1.363 178.229 176.870 -0.007 0.000 1.004 57 L CA 0.367 55.192 54.840 -0.024 0.000 1.212 57 L CB -0.149 41.901 42.059 -0.015 0.000 0.106 57 L HN 1.133 nan 8.230 nan 0.000 0.197 58 A N 1.884 124.697 122.820 -0.011 0.000 2.307 58 A HA 0.079 4.399 4.320 0.000 0.000 0.218 58 A C 1.203 178.791 177.584 0.006 0.000 1.228 58 A CA 0.881 52.923 52.037 0.009 0.000 0.857 58 A CB -0.177 18.829 19.000 0.011 0.000 0.897 58 A HN 0.882 nan 8.150 nan 0.000 0.495 59 D N -0.465 119.935 120.400 -0.001 0.000 2.324 59 D HA 0.126 4.766 4.640 0.000 0.000 0.212 59 D C 0.547 176.848 176.300 0.002 0.000 0.984 59 D CA 0.756 54.755 54.000 -0.001 0.000 0.885 59 D CB 0.270 41.066 40.800 -0.006 0.000 0.996 59 D HN 0.257 nan 8.370 nan 0.000 0.505 60 K N 0.237 120.639 120.400 0.002 0.000 2.616 60 K HA 0.338 4.658 4.320 0.000 0.000 0.255 60 K C -1.854 174.750 176.600 0.007 0.000 0.995 60 K CA -0.508 55.781 56.287 0.004 0.000 0.860 60 K CB 1.198 33.698 32.500 0.000 0.000 1.264 60 K HN 0.034 nan 8.250 nan 0.000 0.451 61 S N 1.530 117.236 115.700 0.011 0.000 2.546 61 S HA 0.467 4.938 4.470 0.000 0.000 0.274 61 S C -1.108 173.501 174.600 0.014 0.000 1.121 61 S CA -0.668 57.542 58.200 0.017 0.000 0.887 61 S CB 1.961 65.177 63.200 0.028 0.000 1.094 61 S HN 0.360 nan 8.310 nan 0.000 0.474 62 S N 0.914 116.624 115.700 0.016 0.000 2.585 62 S HA 0.735 5.205 4.470 0.000 0.000 0.277 62 S C -0.427 174.182 174.600 0.015 0.000 1.241 62 S CA -0.674 57.532 58.200 0.009 0.000 1.041 62 S CB 0.314 63.518 63.200 0.007 0.000 0.987 62 S HN 0.748 nan 8.310 nan 0.000 0.512 63 R N 1.429 121.931 120.500 0.003 0.000 2.799 63 R HA 0.508 4.848 4.340 0.000 0.000 0.270 63 R C -1.659 174.628 176.300 -0.022 0.000 1.010 63 R CA -1.063 55.041 56.100 0.007 0.000 0.916 63 R CB 1.412 31.719 30.300 0.012 0.000 1.228 63 R HN 0.358 nan 8.270 nan 0.000 0.469 64 K N 0.338 120.731 120.400 -0.011 0.000 2.376 64 K HA 0.445 4.765 4.320 0.000 0.000 0.257 64 K C -1.319 175.206 176.600 -0.125 0.000 0.939 64 K CA -0.173 56.060 56.287 -0.089 0.000 0.809 64 K CB 2.366 34.880 32.500 0.024 0.000 1.121 64 K HN 0.434 nan 8.250 nan 0.000 0.425 65 T N 2.869 117.219 114.554 -0.341 0.000 2.861 65 T HA 0.601 4.951 4.350 0.000 0.000 0.287 65 T C -1.525 172.866 174.700 -0.515 0.000 1.003 65 T CA -0.487 61.465 62.100 -0.246 0.000 0.977 65 T CB 0.358 69.146 68.868 -0.133 0.000 0.996 65 T HN 0.315 nan 8.240 nan 0.000 0.448 66 Y N 0.515 120.782 120.300 -0.056 0.000 2.545 66 Y HA 0.591 5.141 4.550 0.000 0.000 0.348 66 Y C 0.481 176.244 175.900 -0.228 0.000 1.002 66 Y CA -0.951 57.018 58.100 -0.217 0.000 1.039 66 Y CB 2.240 40.589 38.460 -0.185 0.000 1.271 66 Y HN 0.409 nan 8.280 nan 0.000 0.467 67 T N 3.115 117.536 114.554 -0.221 0.000 2.807 67 T HA 0.656 5.007 4.350 0.000 0.000 0.279 67 T C -1.051 173.385 174.700 -0.440 0.000 0.993 67 T CA -0.545 61.455 62.100 -0.166 0.000 0.970 67 T CB 0.422 69.262 68.868 -0.047 0.000 0.950 67 T HN 0.321 nan 8.240 nan 0.000 0.441 68 F N 0.216 120.231 119.950 0.108 0.000 2.712 68 F HA 0.442 4.969 4.527 0.000 0.000 0.367 68 F C 1.548 177.352 175.800 0.008 0.000 1.132 68 F CA -1.166 56.866 58.000 0.054 0.000 1.066 68 F CB 0.755 39.785 39.000 0.051 0.000 1.416 68 F HN 0.434 nan 8.300 nan 0.000 0.515 69 D N 0.047 120.577 120.400 0.217 0.000 2.277 69 D HA 0.063 4.703 4.640 0.000 0.000 0.208 69 D C 0.084 176.414 176.300 0.050 0.000 0.962 69 D CA 1.631 55.687 54.000 0.093 0.000 0.865 69 D CB 0.437 41.282 40.800 0.074 0.000 0.939 69 D HN 0.243 nan 8.370 nan 0.000 0.510 70 M N -0.132 119.499 119.600 0.051 0.000 2.484 70 M HA 0.108 4.588 4.480 0.000 0.000 0.292 70 M C -1.729 174.483 176.300 -0.147 0.000 1.123 70 M CA -0.586 54.645 55.300 -0.115 0.000 0.910 70 M CB 3.157 35.653 32.600 -0.172 0.000 1.782 70 M HN -0.290 nan 8.290 nan 0.000 0.512 71 V N -0.920 118.826 119.914 -0.280 0.000 2.876 71 V HA 0.828 4.948 4.120 0.000 0.000 0.312 71 V C -1.604 174.255 176.094 -0.392 0.000 1.085 71 V CA -0.680 61.504 62.300 -0.194 0.000 0.945 71 V CB 2.305 34.116 31.823 -0.020 0.000 1.017 71 V HN 0.703 nan 8.190 nan 0.000 0.428 72 F N 1.603 121.564 119.950 0.019 0.000 2.539 72 F HA 0.857 5.385 4.527 0.000 0.000 0.318 72 F C 0.889 176.702 175.800 0.023 0.000 1.135 72 F CA -0.042 57.974 58.000 0.026 0.000 0.915 72 F CB 2.345 41.361 39.000 0.027 0.000 1.176 72 F HN 0.948 nan 8.300 nan 0.000 0.440 73 G N 0.721 109.637 108.800 0.194 0.000 2.532 73 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 73 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 73 G C 0.856 175.825 174.900 0.115 0.000 1.349 73 G CA -0.226 44.947 45.100 0.122 0.000 1.038 73 G HN 0.835 nan 8.290 nan 0.000 0.518 74 A N -0.506 122.363 122.820 0.081 0.000 2.032 74 A HA -0.054 4.266 4.320 0.000 0.000 0.221 74 A C 2.367 179.992 177.584 0.068 0.000 1.165 74 A CA 2.496 54.571 52.037 0.063 0.000 0.645 74 A CB -0.599 18.439 19.000 0.064 0.000 0.807 74 A HN 1.326 nan 8.150 nan 0.000 0.453 75 S N -0.502 115.247 115.700 0.082 0.000 2.710 75 S HA 0.145 4.615 4.470 0.000 0.000 0.224 75 S C 0.288 174.942 174.600 0.089 0.000 0.948 75 S CA 0.255 58.501 58.200 0.078 0.000 0.949 75 S CB -0.794 62.451 63.200 0.074 0.000 0.778 75 S HN 0.340 nan 8.310 nan 0.000 0.498 76 T N 3.350 117.965 114.554 0.102 0.000 2.845 76 T HA 0.467 4.817 4.350 0.000 0.000 0.288 76 T C -0.154 174.576 174.700 0.050 0.000 0.980 76 T CA -0.656 61.500 62.100 0.094 0.000 1.071 76 T CB 1.041 69.985 68.868 0.127 0.000 0.941 76 T HN 0.118 nan 8.240 nan 0.000 0.487 77 K N 2.074 122.487 120.400 0.022 0.000 2.210 77 K HA 0.376 4.696 4.320 0.000 0.000 0.236 77 K C 1.552 178.129 176.600 -0.038 0.000 1.016 77 K CA -0.981 55.316 56.287 0.018 0.000 0.913 77 K CB 0.690 33.197 32.500 0.012 0.000 1.141 77 K HN 0.438 nan 8.250 nan 0.000 0.462 78 Q N 0.417 120.184 119.800 -0.055 0.000 2.030 78 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 78 Q C 1.904 177.856 176.000 -0.079 0.000 0.986 78 Q CA 1.395 57.129 55.803 -0.115 0.000 0.843 78 Q CB -0.474 28.144 28.738 -0.200 0.000 0.904 78 Q HN 0.567 nan 8.270 nan 0.000 0.420 79 I N 2.025 122.556 120.570 -0.065 0.000 2.236 79 I HA -0.300 3.870 4.170 0.000 0.000 0.249 79 I C 1.408 177.538 176.117 0.021 0.000 1.102 79 I CA 1.667 62.958 61.300 -0.014 0.000 1.365 79 I CB -0.234 37.747 38.000 -0.033 0.000 1.051 79 I HN 0.070 nan 8.210 nan 0.000 0.420 80 D N -0.069 120.317 120.400 -0.023 0.000 2.104 80 D HA -0.166 4.474 4.640 0.000 0.000 0.194 80 D C 2.403 178.621 176.300 -0.137 0.000 0.994 80 D CA 1.721 55.704 54.000 -0.028 0.000 0.830 80 D CB -0.464 40.326 40.800 -0.018 0.000 0.959 80 D HN 0.315 nan 8.370 nan 0.000 0.452 81 V N 0.445 120.179 119.914 -0.300 0.000 2.261 81 V HA -0.274 3.846 4.120 0.000 0.000 0.246 81 V C 2.203 178.208 176.094 -0.149 0.000 1.047 81 V CA 1.536 63.569 62.300 -0.445 0.000 1.015 81 V CB -0.659 30.932 31.823 -0.387 0.000 0.642 81 V HN 0.182 nan 8.190 nan 0.000 0.446 82 Y N 1.004 121.219 120.300 -0.141 0.000 2.053 82 Y HA -0.328 4.222 4.550 0.000 0.000 0.277 82 Y C 2.797 178.679 175.900 -0.031 0.000 1.159 82 Y CA 2.239 60.295 58.100 -0.074 0.000 1.125 82 Y CB -0.230 38.189 38.460 -0.068 0.000 0.969 82 Y HN 0.067 nan 8.280 nan 0.000 0.492 83 R N -0.586 119.964 120.500 0.083 0.000 2.103 83 R HA -0.179 4.161 4.340 0.000 0.000 0.242 83 R C 2.390 178.683 176.300 -0.010 0.000 1.142 83 R CA 1.893 58.019 56.100 0.042 0.000 0.960 83 R CB -0.383 29.971 30.300 0.090 0.000 0.858 83 R HN 0.305 nan 8.270 nan 0.000 0.439 84 S N -0.462 115.257 115.700 0.032 0.000 2.388 84 S HA -0.070 4.400 4.470 0.000 0.000 0.223 84 S C 1.946 176.585 174.600 0.064 0.000 1.034 84 S CA 1.164 59.429 58.200 0.107 0.000 0.963 84 S CB 0.247 63.649 63.200 0.336 0.000 0.827 84 S HN 0.376 nan 8.310 nan 0.000 0.481 85 V N -0.179 119.741 119.914 0.010 0.000 2.908 85 V HA 0.181 4.301 4.120 0.000 0.000 0.240 85 V C 1.798 177.822 176.094 -0.117 0.000 1.117 85 V CA 0.451 62.747 62.300 -0.006 0.000 1.133 85 V CB -0.538 31.329 31.823 0.073 0.000 0.857 85 V HN 0.274 nan 8.190 nan 0.000 0.478 86 V N -0.074 119.683 119.914 -0.262 0.000 2.323 86 V HA -0.190 3.930 4.120 0.000 0.000 0.244 86 V C 2.838 178.650 176.094 -0.471 0.000 1.041 86 V CA 2.086 64.146 62.300 -0.399 0.000 1.025 86 V CB -1.163 30.346 31.823 -0.525 0.000 0.656 86 V HN 0.706 nan 8.190 nan 0.000 0.451 87 C N 1.106 120.030 119.300 -0.626 0.000 2.376 87 C HA -0.115 4.345 4.460 0.000 0.000 0.275 87 C C 0.630 175.522 174.990 -0.162 0.000 1.200 87 C CA 2.059 60.849 59.018 -0.379 0.000 1.756 87 C CB -1.671 25.929 27.740 -0.234 0.000 2.050 87 C HN 0.443 nan 8.230 nan 0.000 0.460 88 P HA -0.047 nan 4.420 nan 0.000 0.219 88 P C 1.335 178.610 177.300 -0.042 0.000 1.146 88 P CA 1.562 64.630 63.100 -0.054 0.000 0.808 88 P CB -0.214 31.465 31.700 -0.034 0.000 0.779 89 I N -1.482 119.049 120.570 -0.066 0.000 2.333 89 I HA -0.154 4.016 4.170 0.000 0.000 0.246 89 I C 2.243 178.344 176.117 -0.026 0.000 1.106 89 I CA 0.686 61.964 61.300 -0.037 0.000 1.411 89 I CB -0.707 37.269 38.000 -0.039 0.000 1.082 89 I HN -0.145 nan 8.210 nan 0.000 0.420 90 L N 0.692 121.883 121.223 -0.055 0.000 2.079 90 L HA -0.250 4.090 4.340 0.000 0.000 0.210 90 L C 1.934 178.792 176.870 -0.019 0.000 1.081 90 L CA 1.964 56.788 54.840 -0.026 0.000 0.752 90 L CB -0.893 41.159 42.059 -0.013 0.000 0.896 90 L HN 0.236 nan 8.230 nan 0.000 0.433 91 D N -0.611 119.778 120.400 -0.019 0.000 2.117 91 D HA -0.174 4.466 4.640 0.000 0.000 0.198 91 D C 2.086 178.396 176.300 0.016 0.000 0.982 91 D CA 1.118 55.113 54.000 -0.008 0.000 0.828 91 D CB 0.044 40.841 40.800 -0.004 0.000 0.967 91 D HN 0.493 nan 8.370 nan 0.000 0.464 92 E N 0.314 120.545 120.200 0.052 0.000 2.110 92 E HA -0.103 4.247 4.350 0.000 0.000 0.193 92 E C 2.283 178.965 176.600 0.137 0.000 0.988 92 E CA 0.452 56.942 56.400 0.150 0.000 0.804 92 E CB 0.203 29.995 29.700 0.155 0.000 0.745 92 E HN 0.096 nan 8.360 nan 0.000 0.458 93 V N 1.592 121.543 119.914 0.063 0.000 2.295 93 V HA -0.251 3.869 4.120 0.000 0.000 0.246 93 V C 2.301 178.375 176.094 -0.034 0.000 1.049 93 V CA 1.388 63.705 62.300 0.027 0.000 1.024 93 V CB -0.347 31.480 31.823 0.007 0.000 0.648 93 V HN 0.276 nan 8.190 nan 0.000 0.447 94 I N -0.613 119.927 120.570 -0.051 0.000 2.335 94 I HA -0.298 3.872 4.170 0.000 0.000 0.251 94 I C 2.346 178.399 176.117 -0.108 0.000 1.129 94 I CA 1.629 62.877 61.300 -0.086 0.000 1.402 94 I CB -0.208 37.739 38.000 -0.090 0.000 1.069 94 I HN 0.313 nan 8.210 nan 0.000 0.424 95 M N -0.318 119.207 119.600 -0.125 0.000 2.632 95 M HA -0.014 4.466 4.480 0.000 0.000 0.256 95 M C 1.448 177.539 176.300 -0.349 0.000 1.080 95 M CA 1.191 56.357 55.300 -0.225 0.000 1.084 95 M CB -0.005 32.435 32.600 -0.266 0.000 1.439 95 M HN 0.506 nan 8.290 nan 0.000 0.509 96 G N -0.914 107.726 108.800 -0.268 0.000 2.168 96 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 96 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 96 G C -0.262 174.525 174.900 -0.189 0.000 0.997 96 G CA -0.653 44.302 45.100 -0.242 0.000 0.658 96 G HN 0.298 nan 8.290 nan 0.000 0.513 97 Y N 0.651 120.928 120.300 -0.038 0.000 2.340 97 Y HA 0.658 5.209 4.550 0.000 0.000 0.327 97 Y C 0.692 176.569 175.900 -0.038 0.000 1.321 97 Y CA -1.495 56.585 58.100 -0.034 0.000 1.433 97 Y CB 0.598 39.042 38.460 -0.027 0.000 1.373 97 Y HN 0.041 nan 8.280 nan 0.000 0.538 98 N N -0.030 118.773 118.700 0.172 0.000 2.392 98 N HA 0.444 5.185 4.740 0.000 0.000 0.283 98 N C -1.424 174.107 175.510 0.034 0.000 1.003 98 N CA -0.235 52.852 53.050 0.063 0.000 0.892 98 N CB 1.177 39.683 38.487 0.032 0.000 1.193 98 N HN 0.442 nan 8.380 nan 0.000 0.487 99 C N 0.424 119.734 119.300 0.017 0.000 2.779 99 C HA 0.752 5.212 4.460 0.000 0.000 0.314 99 C C -0.022 174.951 174.990 -0.029 0.000 1.231 99 C CA -0.486 58.530 59.018 -0.002 0.000 1.652 99 C CB 1.977 29.720 27.740 0.005 0.000 2.198 99 C HN 0.600 nan 8.230 nan 0.000 0.483 100 T N 2.232 116.759 114.554 -0.046 0.000 2.921 100 T HA 0.632 4.982 4.350 0.000 0.000 0.297 100 T C -0.941 173.676 174.700 -0.138 0.000 1.013 100 T CA -0.163 61.857 62.100 -0.134 0.000 0.990 100 T CB 0.854 69.606 68.868 -0.192 0.000 1.023 100 T HN 0.465 nan 8.240 nan 0.000 0.447 101 I N 2.832 123.281 120.570 -0.201 0.000 2.465 101 I HA 0.550 4.720 4.170 0.000 0.000 0.291 101 I C -1.074 174.924 176.117 -0.197 0.000 1.014 101 I CA -0.835 60.401 61.300 -0.106 0.000 1.093 101 I CB 1.506 39.495 38.000 -0.020 0.000 1.267 101 I HN 0.466 nan 8.210 nan 0.000 0.431 102 F N 3.663 123.662 119.950 0.081 0.000 2.492 102 F HA 0.727 5.254 4.527 0.000 0.000 0.327 102 F C 0.345 176.208 175.800 0.106 0.000 1.079 102 F CA -0.651 57.413 58.000 0.106 0.000 0.967 102 F CB 2.033 41.111 39.000 0.130 0.000 1.169 102 F HN 0.418 nan 8.300 nan 0.000 0.472 103 A N 3.175 126.185 122.820 0.317 0.000 2.291 103 A HA 0.603 4.923 4.320 0.000 0.000 0.311 103 A C -1.939 175.777 177.584 0.220 0.000 1.224 103 A CA -0.496 51.665 52.037 0.207 0.000 0.821 103 A CB 0.226 19.296 19.000 0.117 0.000 1.172 103 A HN 0.711 nan 8.150 nan 0.000 0.494 104 Y N 1.971 122.311 120.300 0.067 0.000 2.509 104 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 104 Y C 0.374 176.241 175.900 -0.055 0.000 1.038 104 Y CA 0.421 58.517 58.100 -0.007 0.000 1.089 104 Y CB 2.039 40.483 38.460 -0.026 0.000 1.241 104 Y HN 1.476 nan 8.280 nan 0.000 0.468 105 G N 3.509 111.902 108.800 -0.678 0.000 2.359 105 G HA2 0.057 4.017 3.960 0.000 0.000 0.314 105 G HA3 0.057 4.017 3.960 0.000 0.000 0.314 105 G C -1.795 172.867 174.900 -0.396 0.000 1.364 105 G CA -0.781 44.083 45.100 -0.393 0.000 0.978 105 G HN 0.858 nan 8.290 nan 0.000 0.615 106 Q N -0.422 119.230 119.800 -0.245 0.000 2.492 106 Q HA 0.479 4.819 4.340 0.000 0.000 0.238 106 Q C 0.197 176.101 176.000 -0.161 0.000 1.045 106 Q CA 0.382 56.066 55.803 -0.198 0.000 0.934 106 Q CB 0.358 29.014 28.738 -0.137 0.000 1.276 106 Q HN 0.544 nan 8.270 nan 0.000 0.521 107 T N 1.700 116.170 114.554 -0.141 0.000 2.870 107 T HA 0.374 4.724 4.350 0.000 0.000 0.300 107 T C 0.706 175.353 174.700 -0.089 0.000 0.989 107 T CA 0.678 62.712 62.100 -0.110 0.000 1.139 107 T CB 0.477 69.285 68.868 -0.099 0.000 0.920 107 T HN 0.934 nan 8.240 nan 0.000 0.537 108 G N 2.407 111.161 108.800 -0.077 0.000 2.141 108 G HA2 -0.296 3.664 3.960 0.000 0.000 0.231 108 G HA3 -0.296 3.664 3.960 0.000 0.000 0.231 108 G C 0.833 175.682 174.900 -0.085 0.000 0.984 108 G CA 0.586 45.644 45.100 -0.071 0.000 0.660 108 G HN 0.985 nan 8.290 nan 0.000 0.525 109 T N -3.206 111.297 114.554 -0.085 0.000 3.014 109 T HA 0.500 4.850 4.350 0.000 0.000 0.250 109 T C 1.888 176.546 174.700 -0.069 0.000 1.060 109 T CA 1.542 63.588 62.100 -0.090 0.000 1.040 109 T CB 0.822 69.636 68.868 -0.090 0.000 0.971 109 T HN 2.064 nan 8.240 nan 0.000 0.497 110 G N 1.218 109.994 108.800 -0.039 0.000 2.174 110 G HA2 -0.133 3.828 3.960 0.000 0.000 0.140 110 G HA3 -0.133 3.828 3.960 0.000 0.000 0.140 110 G C 0.673 175.614 174.900 0.068 0.000 1.031 110 G CA 0.089 45.201 45.100 0.020 0.000 0.728 110 G HN 0.428 nan 8.290 nan 0.000 0.496 111 K N -0.034 120.381 120.400 0.024 0.000 2.032 111 K HA -0.080 4.240 4.320 0.000 0.000 0.209 111 K C 2.473 179.105 176.600 0.052 0.000 1.048 111 K CA 1.968 58.274 56.287 0.031 0.000 0.927 111 K CB -0.240 32.257 32.500 -0.006 0.000 0.712 111 K HN 0.300 nan 8.250 nan 0.000 0.441 112 T N 0.889 115.475 114.554 0.054 0.000 2.857 112 T HA -0.103 4.247 4.350 0.000 0.000 0.266 112 T C 1.460 176.214 174.700 0.090 0.000 1.048 112 T CA 0.841 62.975 62.100 0.057 0.000 1.139 112 T CB -0.290 68.605 68.868 0.045 0.000 0.874 112 T HN 0.174 nan 8.240 nan 0.000 0.455 113 F N 2.130 122.065 119.950 -0.026 0.000 2.216 113 F HA -0.150 4.377 4.527 0.000 0.000 0.300 113 F C 2.327 178.109 175.800 -0.030 0.000 1.085 113 F CA 1.167 59.151 58.000 -0.027 0.000 1.326 113 F CB -0.573 38.410 39.000 -0.028 0.000 1.027 113 F HN 0.062 nan 8.300 nan 0.000 0.497 114 T N 0.588 115.201 114.554 0.098 0.000 2.770 114 T HA -0.125 4.225 4.350 0.000 0.000 0.263 114 T C 1.952 176.620 174.700 -0.053 0.000 1.039 114 T CA 1.567 63.670 62.100 0.005 0.000 1.142 114 T CB -0.091 68.811 68.868 0.057 0.000 0.868 114 T HN 0.142 nan 8.240 nan 0.000 0.435 115 M N 0.756 120.338 119.600 -0.029 0.000 2.388 115 M HA 0.166 4.646 4.480 0.000 0.000 0.265 115 M C 1.688 177.927 176.300 -0.101 0.000 1.088 115 M CA 1.238 56.510 55.300 -0.047 0.000 1.134 115 M CB -0.606 31.984 32.600 -0.016 0.000 1.384 115 M HN 0.368 nan 8.290 nan 0.000 0.447 116 E N -0.376 119.760 120.200 -0.107 0.000 2.354 116 E HA 0.361 4.711 4.350 0.000 0.000 0.203 116 E C 0.984 177.483 176.600 -0.169 0.000 0.841 116 E CA 0.350 56.672 56.400 -0.131 0.000 1.046 116 E CB 0.543 30.191 29.700 -0.087 0.000 1.040 116 E HN 0.423 nan 8.360 nan 0.000 0.504 117 G N 1.443 110.101 108.800 -0.238 0.000 2.681 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 117 G C -0.482 174.298 174.900 -0.201 0.000 1.353 117 G CA -0.028 44.807 45.100 -0.443 0.000 0.872 117 G HN 0.199 nan 8.290 nan 0.000 0.557 118 E N -0.955 119.144 120.200 -0.168 0.000 2.442 118 E HA 0.682 5.032 4.350 0.000 0.000 0.261 118 E C -0.343 176.266 176.600 0.015 0.000 0.935 118 E CA -1.133 55.273 56.400 0.011 0.000 0.856 118 E CB 1.045 30.830 29.700 0.143 0.000 1.571 118 E HN 0.442 nan 8.360 nan 0.000 0.431 119 R N 0.407 120.947 120.500 0.066 0.000 2.393 119 R HA 0.468 4.808 4.340 0.000 0.000 0.310 119 R C -0.788 175.563 176.300 0.085 0.000 0.968 119 R CA -0.589 55.557 56.100 0.077 0.000 0.867 119 R CB 1.603 31.970 30.300 0.112 0.000 1.124 119 R HN 0.355 nan 8.270 nan 0.000 0.450 120 S N 3.928 119.679 115.700 0.086 0.000 2.564 120 S HA 0.232 4.702 4.470 0.000 0.000 0.278 120 S C -1.939 172.743 174.600 0.136 0.000 1.333 120 S CA -0.802 57.475 58.200 0.129 0.000 1.048 120 S CB 0.602 63.934 63.200 0.219 0.000 0.900 120 S HN 0.314 nan 8.310 nan 0.000 0.505 121 P HA 0.125 nan 4.420 nan 0.000 0.271 121 P C 0.164 177.503 177.300 0.065 0.000 1.238 121 P CA -0.032 63.116 63.100 0.079 0.000 0.794 121 P CB 0.191 31.930 31.700 0.066 0.000 0.959 122 N N 0.140 118.866 118.700 0.044 0.000 2.710 122 N HA -0.234 4.506 4.740 0.000 0.000 0.249 122 N C -0.666 174.855 175.510 0.018 0.000 1.059 122 N CA 1.249 54.313 53.050 0.024 0.000 0.720 122 N CB -1.639 36.855 38.487 0.011 0.000 0.983 122 N HN 0.550 nan 8.380 nan 0.000 0.544 123 E N -1.581 118.641 120.200 0.036 0.000 2.238 123 E HA -0.346 4.004 4.350 0.000 0.000 0.219 123 E C 0.684 177.285 176.600 0.001 0.000 1.275 123 E CA 0.880 57.298 56.400 0.030 0.000 0.714 123 E CB -0.765 28.945 29.700 0.017 0.000 1.154 123 E HN 0.685 nan 8.360 nan 0.000 0.363 124 E N -0.791 119.414 120.200 0.009 0.000 2.152 124 E HA -0.105 4.245 4.350 0.000 0.000 0.192 124 E C 0.103 176.542 176.600 -0.269 0.000 0.983 124 E CA 0.962 57.283 56.400 -0.131 0.000 0.818 124 E CB 0.336 29.959 29.700 -0.128 0.000 0.758 124 E HN 0.341 nan 8.360 nan 0.000 0.467 125 Y N -0.903 119.372 120.300 -0.042 0.000 2.662 125 Y HA 0.244 4.794 4.550 0.000 0.000 0.335 125 Y C 0.464 176.311 175.900 -0.089 0.000 1.066 125 Y CA -0.985 57.072 58.100 -0.071 0.000 1.116 125 Y CB 1.541 39.954 38.460 -0.079 0.000 1.308 125 Y HN -0.193 nan 8.280 nan 0.000 0.502 126 T N -2.367 112.220 114.554 0.056 0.000 2.862 126 T HA 0.053 4.403 4.350 0.000 0.000 0.276 126 T C 0.980 175.614 174.700 -0.109 0.000 0.974 126 T CA -0.706 61.351 62.100 -0.072 0.000 0.966 126 T CB 0.642 69.412 68.868 -0.163 0.000 1.072 126 T HN 0.952 nan 8.240 nan 0.000 0.538 127 W N 1.277 122.405 121.300 -0.286 0.000 2.374 127 W HA -0.118 4.542 4.660 0.000 0.000 0.288 127 W C 0.990 177.376 176.519 -0.222 0.000 1.218 127 W CA 1.408 58.571 57.345 -0.303 0.000 1.245 127 W CB -0.586 28.549 29.460 -0.542 0.000 1.126 127 W HN 0.884 nan 8.180 nan 0.000 0.545 128 E N 0.706 120.189 120.200 -1.195 0.000 2.358 128 E HA -0.092 4.258 4.350 0.000 0.000 0.195 128 E C 1.202 177.338 176.600 -0.772 0.000 1.010 128 E CA 0.929 56.497 56.400 -1.387 0.000 0.856 128 E CB -0.282 28.453 29.700 -1.607 0.000 0.795 128 E HN 0.528 nan 8.360 nan 0.000 0.504 129 E N 0.980 120.900 120.200 -0.468 0.000 2.562 129 E HA 0.039 4.389 4.350 0.000 0.000 0.214 129 E C -0.166 176.205 176.600 -0.382 0.000 0.979 129 E CA -0.271 55.942 56.400 -0.312 0.000 1.002 129 E CB 0.406 30.034 29.700 -0.120 0.000 1.048 129 E HN 0.040 nan 8.360 nan 0.000 0.488 130 D N 3.087 123.263 120.400 -0.373 0.000 2.412 130 D HA -0.018 4.622 4.640 0.000 0.000 0.257 130 D C -1.258 174.743 176.300 -0.498 0.000 1.217 130 D CA -1.708 51.978 54.000 -0.523 0.000 0.897 130 D CB 1.177 41.842 40.800 -0.224 0.000 1.132 130 D HN -0.032 nan 8.370 nan 0.000 0.493 131 P HA -0.114 nan 4.420 nan 0.000 0.223 131 P C 1.428 178.581 177.300 -0.246 0.000 1.144 131 P CA 0.695 63.576 63.100 -0.366 0.000 0.783 131 P CB 0.384 31.894 31.700 -0.316 0.000 0.771 132 L N -1.504 119.575 121.223 -0.240 0.000 2.477 132 L HA 0.185 4.525 4.340 0.000 0.000 0.220 132 L C 1.351 178.031 176.870 -0.318 0.000 1.106 132 L CA -0.266 54.448 54.840 -0.209 0.000 0.851 132 L CB -0.622 41.396 42.059 -0.068 0.000 0.994 132 L HN -0.135 nan 8.230 nan 0.000 0.462 133 A N 0.557 123.232 122.820 -0.241 0.000 2.555 133 A HA 0.384 4.704 4.320 0.000 0.000 0.233 133 A C 0.703 178.124 177.584 -0.272 0.000 1.060 133 A CA 0.724 52.641 52.037 -0.201 0.000 0.759 133 A CB -0.034 18.885 19.000 -0.135 0.000 0.995 133 A HN 0.285 nan 8.150 nan 0.000 0.506 134 G N -0.062 108.590 108.800 -0.248 0.000 2.795 134 G HA2 0.469 4.429 3.960 0.000 0.000 0.267 134 G HA3 0.469 4.429 3.960 0.000 0.000 0.267 134 G C 0.887 175.709 174.900 -0.130 0.000 1.362 134 G CA -0.326 44.631 45.100 -0.239 0.000 1.048 134 G HN 0.607 nan 8.290 nan 0.000 0.547 135 I N -0.173 120.356 120.570 -0.068 0.000 2.069 135 I HA -0.249 3.921 4.170 0.000 0.000 0.237 135 I C 2.736 178.846 176.117 -0.013 0.000 1.053 135 I CA 1.360 62.678 61.300 0.030 0.000 1.311 135 I CB -0.351 37.673 38.000 0.039 0.000 1.030 135 I HN 0.388 nan 8.210 nan 0.000 0.398 136 I N 0.554 121.050 120.570 -0.124 0.000 2.113 136 I HA -0.278 3.892 4.170 0.000 0.000 0.242 136 I C -0.386 175.623 176.117 -0.181 0.000 1.057 136 I CA 1.968 63.107 61.300 -0.267 0.000 1.314 136 I CB -1.799 35.859 38.000 -0.570 0.000 1.022 136 I HN 0.269 nan 8.210 nan 0.000 0.408 137 P HA -0.077 nan 4.420 nan 0.000 0.219 137 P C 1.440 178.824 177.300 0.141 0.000 1.154 137 P CA 1.361 64.490 63.100 0.048 0.000 0.826 137 P CB -0.148 31.610 31.700 0.097 0.000 0.795 138 R N -0.275 120.201 120.500 -0.040 0.000 2.083 138 R HA -0.084 4.256 4.340 0.000 0.000 0.237 138 R C 2.403 178.624 176.300 -0.131 0.000 1.137 138 R CA 2.139 58.095 56.100 -0.239 0.000 0.951 138 R CB -1.618 28.294 30.300 -0.646 0.000 0.851 138 R HN 0.185 nan 8.270 nan 0.000 0.434 139 T N 1.939 116.513 114.554 0.034 0.000 2.635 139 T HA -0.154 4.196 4.350 0.000 0.000 0.267 139 T C 1.957 176.764 174.700 0.178 0.000 1.040 139 T CA 1.398 63.619 62.100 0.202 0.000 1.156 139 T CB -0.285 68.712 68.868 0.214 0.000 0.863 139 T HN 0.131 nan 8.240 nan 0.000 0.430 140 L N 0.086 121.428 121.223 0.199 0.000 2.042 140 L HA -0.171 4.169 4.340 0.000 0.000 0.210 140 L C 2.677 179.806 176.870 0.432 0.000 1.076 140 L CA 1.607 56.619 54.840 0.286 0.000 0.749 140 L CB -0.707 41.530 42.059 0.296 0.000 0.893 140 L HN 0.446 nan 8.230 nan 0.000 0.432 141 H N -0.223 119.062 119.070 0.359 0.000 2.321 141 H HA -0.155 4.401 4.556 0.000 0.000 0.300 141 H C 2.262 177.709 175.328 0.199 0.000 1.087 141 H CA 1.563 57.811 56.048 0.333 0.000 1.319 141 H CB 0.271 30.115 29.762 0.137 0.000 1.379 141 H HN 0.302 nan 8.280 nan 0.000 0.501 142 Q N 0.953 120.850 119.800 0.161 0.000 2.045 142 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 142 Q C 2.809 178.803 176.000 -0.009 0.000 0.991 142 Q CA 1.332 57.176 55.803 0.069 0.000 0.851 142 Q CB -0.613 28.218 28.738 0.154 0.000 0.911 142 Q HN 0.577 nan 8.270 nan 0.000 0.418 143 I N 0.092 120.644 120.570 -0.030 0.000 2.093 143 I HA -0.372 3.799 4.170 0.000 0.000 0.239 143 I C 2.216 178.119 176.117 -0.357 0.000 1.026 143 I CA 1.858 63.017 61.300 -0.233 0.000 1.295 143 I CB -0.630 37.177 38.000 -0.321 0.000 1.007 143 I HN 0.113 nan 8.210 nan 0.000 0.401 144 F N 0.758 120.651 119.950 -0.095 0.000 2.095 144 F HA -0.258 4.269 4.527 0.000 0.000 0.298 144 F C 2.610 178.349 175.800 -0.102 0.000 1.104 144 F CA 1.949 59.924 58.000 -0.042 0.000 1.232 144 F CB -0.767 38.266 39.000 0.055 0.000 0.987 144 F HN 0.090 nan 8.300 nan 0.000 0.475 145 E N 0.141 120.338 120.200 -0.005 0.000 2.273 145 E HA -0.190 4.160 4.350 0.000 0.000 0.198 145 E C 1.811 178.387 176.600 -0.039 0.000 1.002 145 E CA 1.372 57.730 56.400 -0.070 0.000 0.828 145 E CB -0.013 29.598 29.700 -0.149 0.000 0.747 145 E HN 0.341 nan 8.360 nan 0.000 0.491 146 K N -0.787 119.567 120.400 -0.078 0.000 2.157 146 K HA 0.127 4.447 4.320 0.000 0.000 0.207 146 K C 2.150 178.680 176.600 -0.117 0.000 1.030 146 K CA 0.530 56.766 56.287 -0.086 0.000 0.965 146 K CB -0.130 32.310 32.500 -0.100 0.000 0.877 146 K HN 0.093 nan 8.250 nan 0.000 0.460 147 L N 1.292 122.353 121.223 -0.270 0.000 2.046 147 L HA -0.172 4.168 4.340 0.000 0.000 0.208 147 L C 2.441 179.304 176.870 -0.012 0.000 1.077 147 L CA 1.293 55.942 54.840 -0.319 0.000 0.747 147 L CB -0.985 40.458 42.059 -1.026 0.000 0.896 147 L HN 0.282 nan 8.230 nan 0.000 0.432 148 T N -0.465 114.154 114.554 0.107 0.000 2.665 148 T HA -0.213 4.137 4.350 0.000 0.000 0.268 148 T C 1.403 176.189 174.700 0.144 0.000 1.035 148 T CA 1.698 63.961 62.100 0.271 0.000 1.151 148 T CB -0.268 68.777 68.868 0.296 0.000 0.862 148 T HN 0.363 nan 8.240 nan 0.000 0.438 149 D N 1.282 121.728 120.400 0.075 0.000 2.173 149 D HA -0.050 4.591 4.640 0.000 0.000 0.205 149 D C 1.062 177.393 176.300 0.052 0.000 1.002 149 D CA 0.753 54.783 54.000 0.050 0.000 0.881 149 D CB -0.770 40.045 40.800 0.024 0.000 1.062 149 D HN 0.345 nan 8.370 nan 0.000 0.459 150 N N 0.522 119.242 118.700 0.033 0.000 2.187 150 N HA -0.043 4.698 4.740 0.000 0.000 0.236 150 N C 0.641 176.187 175.510 0.060 0.000 1.244 150 N CA 0.663 53.733 53.050 0.033 0.000 0.850 150 N CB 0.214 38.707 38.487 0.010 0.000 1.090 150 N HN 0.134 nan 8.380 nan 0.000 0.450 151 G N 0.881 109.711 108.800 0.051 0.000 3.101 151 G HA2 0.230 4.190 3.960 0.000 0.000 0.272 151 G HA3 0.230 4.190 3.960 0.000 0.000 0.272 151 G C -0.372 174.573 174.900 0.074 0.000 0.801 151 G CA -0.193 44.943 45.100 0.060 0.000 1.978 151 G HN 0.405 nan 8.290 nan 0.000 0.591 152 T N 0.362 114.989 114.554 0.122 0.000 2.876 152 T HA 0.396 4.746 4.350 0.000 0.000 0.289 152 T C -0.453 174.376 174.700 0.214 0.000 1.014 152 T CA -0.705 61.489 62.100 0.157 0.000 0.986 152 T CB 2.609 71.575 68.868 0.163 0.000 1.021 152 T HN 0.339 nan 8.240 nan 0.000 0.458 153 E N 2.050 122.334 120.200 0.140 0.000 2.167 153 E HA 0.548 4.898 4.350 0.000 0.000 0.284 153 E C -0.856 175.832 176.600 0.148 0.000 1.016 153 E CA -0.530 55.910 56.400 0.066 0.000 0.817 153 E CB 0.787 30.503 29.700 0.027 0.000 1.080 153 E HN 0.599 nan 8.360 nan 0.000 0.397 154 F N -0.089 119.885 119.950 0.039 0.000 2.692 154 F HA 0.725 5.252 4.527 0.000 0.000 0.320 154 F C -0.880 174.953 175.800 0.056 0.000 1.123 154 F CA -1.086 56.937 58.000 0.038 0.000 0.961 154 F CB 1.375 40.373 39.000 -0.003 0.000 1.383 154 F HN 0.224 nan 8.300 nan 0.000 0.483 155 S N 0.445 116.309 115.700 0.274 0.000 2.543 155 S HA 0.758 5.228 4.470 0.000 0.000 0.271 155 S C -1.837 172.925 174.600 0.270 0.000 1.148 155 S CA -0.715 57.577 58.200 0.154 0.000 0.914 155 S CB 1.172 64.406 63.200 0.057 0.000 1.096 155 S HN 0.915 nan 8.310 nan 0.000 0.471 156 V N 2.692 122.737 119.914 0.218 0.000 2.459 156 V HA 0.623 4.743 4.120 0.000 0.000 0.295 156 V C -0.244 175.922 176.094 0.120 0.000 1.029 156 V CA -0.668 61.728 62.300 0.159 0.000 0.874 156 V CB 1.323 33.203 31.823 0.096 0.000 0.985 156 V HN 0.950 nan 8.190 nan 0.000 0.438 157 K N 3.022 123.480 120.400 0.097 0.000 2.318 157 K HA 0.882 5.202 4.320 0.000 0.000 0.249 157 K C -1.138 175.462 176.600 -0.000 0.000 0.942 157 K CA -0.870 55.444 56.287 0.045 0.000 0.808 157 K CB 2.728 35.263 32.500 0.060 0.000 1.189 157 K HN 0.629 nan 8.250 nan 0.000 0.428 158 V N -2.109 117.769 119.914 -0.061 0.000 2.925 158 V HA 0.773 4.893 4.120 0.000 0.000 0.311 158 V C -0.868 175.061 176.094 -0.275 0.000 1.104 158 V CA -0.479 61.701 62.300 -0.199 0.000 0.954 158 V CB 2.021 33.737 31.823 -0.178 0.000 1.022 158 V HN 0.699 nan 8.190 nan 0.000 0.427 159 S N 3.373 118.804 115.700 -0.449 0.000 2.541 159 S HA 0.829 5.299 4.470 0.000 0.000 0.271 159 S C -1.548 172.764 174.600 -0.480 0.000 1.133 159 S CA -0.494 57.500 58.200 -0.343 0.000 0.876 159 S CB 1.741 64.833 63.200 -0.179 0.000 1.105 159 S HN 1.120 nan 8.310 nan 0.000 0.470 160 L N 3.554 124.621 121.223 -0.260 0.000 2.406 160 L HA 0.629 4.969 4.340 0.000 0.000 0.270 160 L C -1.523 175.347 176.870 -0.000 0.000 0.982 160 L CA -0.426 54.348 54.840 -0.111 0.000 0.843 160 L CB 1.052 43.113 42.059 0.003 0.000 1.225 160 L HN 0.694 nan 8.230 nan 0.000 0.412 161 L N 4.935 126.178 121.223 0.033 0.000 2.349 161 L HA 0.593 4.933 4.340 0.000 0.000 0.278 161 L C -0.881 176.070 176.870 0.134 0.000 0.996 161 L CA -0.278 54.605 54.840 0.071 0.000 0.825 161 L CB 1.593 43.671 42.059 0.032 0.000 1.243 161 L HN 0.662 nan 8.230 nan 0.000 0.412 162 E N 5.718 126.044 120.200 0.210 0.000 2.212 162 E HA 0.470 4.820 4.350 0.000 0.000 0.268 162 E C -1.171 175.627 176.600 0.332 0.000 0.902 162 E CA -0.834 55.729 56.400 0.273 0.000 0.779 162 E CB 3.093 32.993 29.700 0.334 0.000 1.172 162 E HN 0.487 nan 8.360 nan 0.000 0.409 163 I N 2.433 123.182 120.570 0.297 0.000 2.355 163 I HA 0.240 4.410 4.170 0.000 0.000 0.288 163 I C -1.149 175.179 176.117 0.353 0.000 0.999 163 I CA -0.828 60.648 61.300 0.293 0.000 1.163 163 I CB 0.628 38.749 38.000 0.202 0.000 1.316 163 I HN 0.462 nan 8.210 nan 0.000 0.454 164 Y N 6.887 127.395 120.300 0.347 0.000 2.327 164 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 164 Y C 0.406 176.473 175.900 0.278 0.000 0.999 164 Y CA -1.075 57.196 58.100 0.285 0.000 1.195 164 Y CB 0.930 39.623 38.460 0.389 0.000 1.132 164 Y HN 0.711 nan 8.280 nan 0.000 0.455 165 N N 3.703 122.298 118.700 -0.176 0.000 2.780 165 N HA -0.198 4.542 4.740 0.000 0.000 0.248 165 N C -0.335 175.211 175.510 0.060 0.000 1.102 165 N CA 1.371 54.383 53.050 -0.062 0.000 0.697 165 N CB -0.616 37.943 38.487 0.120 0.000 1.028 165 N HN 0.789 nan 8.380 nan 0.000 0.554 166 E N -2.242 117.989 120.200 0.051 0.000 3.286 166 E HA -0.241 4.109 4.350 0.000 0.000 0.292 166 E C -0.573 176.033 176.600 0.009 0.000 0.928 166 E CA 1.448 57.864 56.400 0.027 0.000 0.982 166 E CB -1.467 28.238 29.700 0.008 0.000 1.500 166 E HN 0.823 nan 8.360 nan 0.000 0.441 167 E N -0.433 119.792 120.200 0.042 0.000 2.207 167 E HA 0.495 4.845 4.350 0.000 0.000 0.270 167 E C -0.465 175.952 176.600 -0.305 0.000 0.927 167 E CA -0.969 55.358 56.400 -0.122 0.000 0.799 167 E CB 1.132 30.805 29.700 -0.045 0.000 1.172 167 E HN -0.153 nan 8.360 nan 0.000 0.404 168 L N 3.028 123.951 121.223 -0.501 0.000 2.307 168 L HA 0.481 4.821 4.340 0.000 0.000 0.284 168 L C -1.153 175.283 176.870 -0.723 0.000 1.023 168 L CA -0.049 54.538 54.840 -0.422 0.000 0.810 168 L CB 0.467 42.398 42.059 -0.214 0.000 1.231 168 L HN 0.456 nan 8.230 nan 0.000 0.423 169 F N 1.045 121.051 119.950 0.094 0.000 2.577 169 F HA 0.447 4.974 4.527 0.000 0.000 0.318 169 F C -0.046 175.792 175.800 0.064 0.000 1.065 169 F CA -0.936 57.112 58.000 0.081 0.000 0.929 169 F CB 1.901 40.970 39.000 0.115 0.000 1.237 169 F HN 0.303 nan 8.300 nan 0.000 0.468 170 D N 2.118 122.646 120.400 0.212 0.000 2.381 170 D HA 0.284 4.924 4.640 0.000 0.000 0.235 170 D C -0.151 176.216 176.300 0.112 0.000 1.068 170 D CA -0.227 53.842 54.000 0.115 0.000 0.832 170 D CB 1.405 42.245 40.800 0.067 0.000 1.101 170 D HN 0.336 nan 8.370 nan 0.000 0.515 171 L N 4.061 125.342 121.223 0.097 0.000 2.628 171 L HA 0.213 4.554 4.340 0.000 0.000 0.229 171 L C 1.397 178.288 176.870 0.035 0.000 1.137 171 L CA 0.328 55.210 54.840 0.071 0.000 0.909 171 L CB -0.175 41.943 42.059 0.099 0.000 1.137 171 L HN 0.567 nan 8.230 nan 0.000 0.470 172 L N -1.294 119.940 121.223 0.019 0.000 2.609 172 L HA 0.137 4.477 4.340 0.000 0.000 0.230 172 L C 1.041 177.906 176.870 -0.008 0.000 1.064 172 L CA 0.053 54.891 54.840 -0.003 0.000 0.873 172 L CB 0.397 42.438 42.059 -0.030 0.000 1.139 172 L HN 0.284 nan 8.230 nan 0.000 0.490 173 N N 2.760 121.461 118.700 0.000 0.000 2.434 173 N HA -0.007 4.733 4.740 0.000 0.000 0.268 173 N C -1.651 173.858 175.510 -0.002 0.000 1.256 173 N CA -0.876 52.174 53.050 0.000 0.000 0.914 173 N CB 1.187 39.680 38.487 0.011 0.000 1.088 173 N HN -0.013 nan 8.380 nan 0.000 0.478 174 P HA 0.027 nan 4.420 nan 0.000 0.240 174 P C 0.424 177.720 177.300 -0.006 0.000 1.190 174 P CA 0.483 63.578 63.100 -0.009 0.000 0.781 174 P CB 0.375 32.068 31.700 -0.011 0.000 0.931 175 S N -0.238 115.462 115.700 -0.001 0.000 2.414 175 S HA 0.009 4.479 4.470 0.000 0.000 0.227 175 S C 1.277 175.878 174.600 0.003 0.000 1.022 175 S CA 0.395 58.596 58.200 0.001 0.000 0.958 175 S CB -0.473 62.730 63.200 0.004 0.000 0.797 175 S HN 0.348 nan 8.310 nan 0.000 0.493 176 S N 2.505 118.209 115.700 0.007 0.000 2.532 176 S HA 0.455 4.925 4.470 0.000 0.000 0.301 176 S C -1.078 173.528 174.600 0.010 0.000 1.083 176 S CA -1.043 57.164 58.200 0.012 0.000 1.025 176 S CB 1.370 64.583 63.200 0.023 0.000 1.056 176 S HN 0.290 nan 8.310 nan 0.000 0.494 177 D N 1.448 121.852 120.400 0.007 0.000 2.312 177 D HA 0.100 4.740 4.640 0.000 0.000 0.248 177 D C 1.609 177.915 176.300 0.009 0.000 1.086 177 D CA -0.690 53.305 54.000 -0.007 0.000 0.948 177 D CB 1.194 41.982 40.800 -0.021 0.000 1.162 177 D HN 0.641 nan 8.370 nan 0.000 0.446 178 V N -0.872 119.022 119.914 -0.034 0.000 3.504 178 V HA -0.105 4.015 4.120 0.000 0.000 0.273 178 V C 1.553 177.625 176.094 -0.038 0.000 1.228 178 V CA 1.206 63.476 62.300 -0.051 0.000 1.189 178 V CB -1.304 30.386 31.823 -0.222 0.000 0.881 178 V HN 0.591 nan 8.190 nan 0.000 0.529 179 S N 0.185 115.897 115.700 0.020 0.000 2.540 179 S HA 0.180 4.650 4.470 0.000 0.000 0.218 179 S C 0.556 175.245 174.600 0.148 0.000 0.977 179 S CA -0.438 57.793 58.200 0.052 0.000 0.918 179 S CB -0.204 62.996 63.200 0.000 0.000 0.806 179 S HN 0.834 nan 8.310 nan 0.000 0.496 180 E N 3.203 123.501 120.200 0.163 0.000 2.073 180 E HA 0.246 4.596 4.350 0.000 0.000 0.269 180 E C -0.505 176.166 176.600 0.118 0.000 0.917 180 E CA -0.636 55.836 56.400 0.119 0.000 0.757 180 E CB 0.882 30.624 29.700 0.070 0.000 1.111 180 E HN 0.475 nan 8.360 nan 0.000 0.410 181 R N 3.433 123.950 120.500 0.028 0.000 2.438 181 R HA 0.341 4.681 4.340 0.000 0.000 0.287 181 R C -0.177 176.041 176.300 -0.136 0.000 1.077 181 R CA -0.535 55.444 56.100 -0.201 0.000 1.034 181 R CB 0.627 30.746 30.300 -0.302 0.000 0.993 181 R HN 0.335 nan 8.270 nan 0.000 0.459 182 L N 1.812 122.936 121.223 -0.166 0.000 2.468 182 L HA 0.217 4.558 4.340 0.000 0.000 0.254 182 L C 0.562 177.352 176.870 -0.132 0.000 1.171 182 L CA -0.653 54.131 54.840 -0.092 0.000 0.809 182 L CB 0.503 42.524 42.059 -0.064 0.000 1.155 182 L HN 0.581 nan 8.230 nan 0.000 0.473 183 Q N 1.340 121.076 119.800 -0.107 0.000 2.301 183 Q HA 0.655 4.995 4.340 0.000 0.000 0.267 183 Q C -0.868 174.920 176.000 -0.354 0.000 1.035 183 Q CA -0.621 55.014 55.803 -0.280 0.000 0.856 183 Q CB 2.843 31.387 28.738 -0.323 0.000 1.337 183 Q HN 0.515 nan 8.270 nan 0.000 0.450 184 M N 1.883 121.133 119.600 -0.584 0.000 2.327 184 M HA 0.627 5.107 4.480 0.000 0.000 0.298 184 M C -2.042 173.901 176.300 -0.596 0.000 1.065 184 M CA -0.373 54.699 55.300 -0.379 0.000 0.916 184 M CB 1.261 33.745 32.600 -0.193 0.000 1.630 184 M HN 0.610 nan 8.290 nan 0.000 0.442 185 F N 0.599 120.543 119.950 -0.010 0.000 2.613 185 F HA 0.516 5.043 4.527 0.000 0.000 0.314 185 F C -0.213 175.583 175.800 -0.006 0.000 1.075 185 F CA -0.856 57.140 58.000 -0.006 0.000 0.945 185 F CB 1.282 40.278 39.000 -0.006 0.000 1.310 185 F HN 0.480 nan 8.300 nan 0.000 0.467 186 D N 0.475 120.987 120.400 0.187 0.000 2.362 186 D HA 0.040 4.680 4.640 0.000 0.000 0.242 186 D C -0.885 175.469 176.300 0.091 0.000 1.132 186 D CA 0.239 54.299 54.000 0.101 0.000 0.907 186 D CB 0.998 41.840 40.800 0.070 0.000 1.195 186 D HN 0.394 nan 8.370 nan 0.000 0.429 187 D N 1.269 121.700 120.400 0.052 0.000 2.380 187 D HA 0.106 4.746 4.640 0.000 0.000 0.230 187 D C -1.387 174.924 176.300 0.018 0.000 1.154 187 D CA -2.032 51.987 54.000 0.033 0.000 0.859 187 D CB 1.409 42.222 40.800 0.022 0.000 1.045 187 D HN 0.013 nan 8.370 nan 0.000 0.495 188 P HA -0.190 nan 4.420 nan 0.000 0.216 188 P C 1.080 178.381 177.300 0.002 0.000 1.150 188 P CA 1.043 64.146 63.100 0.005 0.000 0.843 188 P CB 0.753 32.449 31.700 -0.006 0.000 0.787 189 R N 0.605 121.104 120.500 -0.000 0.000 2.150 189 R HA 0.006 4.346 4.340 0.000 0.000 0.197 189 R C 1.472 177.772 176.300 -0.001 0.000 1.084 189 R CA 0.809 56.909 56.100 -0.001 0.000 0.998 189 R CB -1.050 29.249 30.300 -0.001 0.000 0.737 189 R HN 0.302 nan 8.270 nan 0.000 0.503 190 N N 3.069 121.768 118.700 -0.002 0.000 2.431 190 N HA -0.026 4.714 4.740 0.000 0.000 0.265 190 N C -1.023 174.482 175.510 -0.009 0.000 1.184 190 N CA -0.093 52.954 53.050 -0.006 0.000 0.943 190 N CB 0.748 39.231 38.487 -0.007 0.000 1.080 190 N HN 0.220 nan 8.380 nan 0.000 0.477 191 K N 2.600 122.993 120.400 -0.012 0.000 2.397 191 K HA -0.079 4.241 4.320 0.000 0.000 0.265 191 K C 0.680 177.259 176.600 -0.035 0.000 0.982 191 K CA -0.179 56.098 56.287 -0.016 0.000 0.931 191 K CB 0.526 33.018 32.500 -0.014 0.000 0.943 191 K HN 0.823 nan 8.250 nan 0.000 0.501 192 R N -1.375 119.099 120.500 -0.043 0.000 4.000 192 R HA -0.178 4.162 4.340 0.000 0.000 0.362 192 R C -0.541 175.716 176.300 -0.073 0.000 1.183 192 R CA 1.101 57.151 56.100 -0.084 0.000 1.011 192 R CB -2.385 27.834 30.300 -0.135 0.000 1.501 192 R HN 0.847 nan 8.270 nan 0.000 0.553 193 G N -0.013 108.765 108.800 -0.036 0.000 2.489 193 G HA2 0.695 4.655 3.960 0.000 0.000 0.327 193 G HA3 0.695 4.655 3.960 0.000 0.000 0.327 193 G C -0.288 174.613 174.900 0.001 0.000 1.189 193 G CA -0.331 44.756 45.100 -0.021 0.000 0.962 193 G HN 0.783 nan 8.290 nan 0.000 0.486 194 V N -1.738 118.183 119.914 0.011 0.000 3.040 194 V HA 0.771 4.892 4.120 0.000 0.000 0.312 194 V C -0.591 175.533 176.094 0.050 0.000 1.115 194 V CA -1.209 61.111 62.300 0.033 0.000 0.998 194 V CB 1.911 33.746 31.823 0.019 0.000 1.042 194 V HN 0.645 nan 8.190 nan 0.000 0.433 195 I N 2.997 123.625 120.570 0.097 0.000 2.389 195 I HA 0.492 4.662 4.170 0.000 0.000 0.288 195 I C -0.861 175.355 176.117 0.165 0.000 0.999 195 I CA -0.441 60.930 61.300 0.119 0.000 1.129 195 I CB 1.930 40.009 38.000 0.132 0.000 1.288 195 I HN 0.544 nan 8.210 nan 0.000 0.444 196 I N 6.928 127.560 120.570 0.104 0.000 2.306 196 I HA 0.183 4.353 4.170 0.000 0.000 0.288 196 I C 0.328 176.514 176.117 0.114 0.000 1.036 196 I CA -0.467 60.883 61.300 0.084 0.000 1.221 196 I CB 0.877 38.894 38.000 0.028 0.000 1.385 196 I HN 0.473 nan 8.210 nan 0.000 0.472 197 K N 5.758 126.279 120.400 0.201 0.000 2.383 197 K HA 0.330 4.650 4.320 0.000 0.000 0.286 197 K C 1.062 177.723 176.600 0.101 0.000 1.051 197 K CA 0.841 57.244 56.287 0.193 0.000 0.974 197 K CB 0.367 33.102 32.500 0.391 0.000 0.968 197 K HN 0.856 nan 8.250 nan 0.000 0.475 198 G N 3.449 112.287 108.800 0.063 0.000 2.213 198 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 198 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 198 G C 0.038 174.954 174.900 0.026 0.000 0.991 198 G CA -0.122 45.001 45.100 0.040 0.000 0.629 198 G HN 0.581 nan 8.290 nan 0.000 0.517 199 L N 1.721 122.958 121.223 0.024 0.000 2.513 199 L HA 0.209 4.549 4.340 0.000 0.000 0.272 199 L C 0.107 176.978 176.870 0.003 0.000 1.187 199 L CA 0.299 55.145 54.840 0.010 0.000 0.895 199 L CB 0.454 42.516 42.059 0.005 0.000 1.147 199 L HN 0.188 nan 8.230 nan 0.000 0.483 200 E N 4.699 124.897 120.200 -0.004 0.000 2.229 200 E HA 0.172 4.522 4.350 0.000 0.000 0.283 200 E C -0.747 175.836 176.600 -0.029 0.000 1.030 200 E CA -0.241 56.152 56.400 -0.011 0.000 0.836 200 E CB 1.174 30.868 29.700 -0.010 0.000 1.068 200 E HN 0.505 nan 8.360 nan 0.000 0.401 201 E N 2.525 122.710 120.200 -0.025 0.000 2.146 201 E HA 0.296 4.646 4.350 0.000 0.000 0.282 201 E C -0.491 176.087 176.600 -0.035 0.000 0.989 201 E CA -0.437 55.942 56.400 -0.036 0.000 0.799 201 E CB 1.067 30.758 29.700 -0.015 0.000 1.088 201 E HN 0.286 nan 8.360 nan 0.000 0.397 202 I N 2.318 122.857 120.570 -0.052 0.000 2.385 202 I HA 0.134 4.305 4.170 0.000 0.000 0.294 202 I C 0.204 176.283 176.117 -0.064 0.000 0.988 202 I CA -0.112 61.155 61.300 -0.055 0.000 1.265 202 I CB 1.826 39.792 38.000 -0.056 0.000 1.388 202 I HN 0.358 nan 8.210 nan 0.000 0.480 203 T N 5.697 120.185 114.554 -0.110 0.000 2.771 203 T HA 0.348 4.699 4.350 0.000 0.000 0.291 203 T C -0.186 174.328 174.700 -0.309 0.000 0.954 203 T CA -0.387 61.617 62.100 -0.161 0.000 1.045 203 T CB 0.799 69.575 68.868 -0.153 0.000 0.917 203 T HN 0.195 nan 8.240 nan 0.000 0.484 204 V N 5.336 125.193 119.914 -0.094 0.000 2.304 204 V HA 0.166 4.286 4.120 0.000 0.000 0.269 204 V C 0.791 176.972 176.094 0.145 0.000 1.036 204 V CA -0.417 61.894 62.300 0.019 0.000 0.840 204 V CB 0.163 32.141 31.823 0.258 0.000 1.036 204 V HN 0.977 nan 8.190 nan 0.000 0.466 205 H N 3.195 122.355 119.070 0.150 0.000 2.428 205 H HA 0.016 4.572 4.556 0.000 0.000 0.296 205 H C 0.787 176.156 175.328 0.068 0.000 1.062 205 H CA 1.147 57.256 56.048 0.101 0.000 1.350 205 H CB 0.257 30.038 29.762 0.031 0.000 1.403 205 H HN 0.798 nan 8.280 nan 0.000 0.533 206 N N -1.422 117.265 118.700 -0.020 0.000 2.859 206 N HA 0.024 4.764 4.740 0.000 0.000 0.250 206 N C 0.198 175.245 175.510 -0.772 0.000 1.341 206 N CA -0.925 51.875 53.050 -0.416 0.000 0.881 206 N CB 1.390 39.794 38.487 -0.139 0.000 1.516 206 N HN -0.140 nan 8.380 nan 0.000 0.503 207 K N -0.068 119.673 120.400 -1.098 0.000 2.034 207 K HA -0.198 4.122 4.320 0.000 0.000 0.214 207 K C -0.309 176.297 176.600 0.010 0.000 1.051 207 K CA 1.940 57.908 56.287 -0.533 0.000 0.931 207 K CB -0.572 31.809 32.500 -0.198 0.000 0.715 207 K HN 0.663 nan 8.250 nan 0.000 0.446 208 D N 0.941 121.355 120.400 0.022 0.000 2.370 208 D HA -0.069 4.571 4.640 0.000 0.000 0.256 208 D C 0.773 177.130 176.300 0.095 0.000 1.197 208 D CA 0.623 54.714 54.000 0.151 0.000 0.922 208 D CB 0.150 41.010 40.800 0.101 0.000 0.911 208 D HN 0.510 nan 8.370 nan 0.000 0.517 209 E N -0.713 119.505 120.200 0.029 0.000 2.641 209 E HA 0.037 4.387 4.350 0.000 0.000 0.224 209 E C 1.351 177.939 176.600 -0.021 0.000 0.951 209 E CA 0.018 56.425 56.400 0.012 0.000 1.102 209 E CB 0.653 30.360 29.700 0.010 0.000 1.091 209 E HN -0.094 nan 8.360 nan 0.000 0.507 210 V N 0.679 120.562 119.914 -0.051 0.000 2.232 210 V HA -0.233 3.887 4.120 0.000 0.000 0.239 210 V C 1.860 177.778 176.094 -0.293 0.000 1.040 210 V CA 1.973 64.181 62.300 -0.154 0.000 0.996 210 V CB -0.746 30.962 31.823 -0.192 0.000 0.638 210 V HN 0.424 nan 8.190 nan 0.000 0.453 211 Y N 1.647 121.488 120.300 -0.766 0.000 2.215 211 Y HA -0.390 4.160 4.550 0.000 0.000 0.282 211 Y C 2.640 178.351 175.900 -0.315 0.000 1.207 211 Y CA 2.459 60.137 58.100 -0.704 0.000 1.196 211 Y CB -0.314 37.624 38.460 -0.869 0.000 0.969 211 Y HN 0.534 nan 8.280 nan 0.000 0.528 212 Q N -0.997 118.696 119.800 -0.178 0.000 2.137 212 Q HA -0.069 4.272 4.340 0.000 0.000 0.198 212 Q C 2.254 178.154 176.000 -0.167 0.000 0.960 212 Q CA 1.617 57.324 55.803 -0.160 0.000 0.847 212 Q CB -0.400 28.308 28.738 -0.049 0.000 0.915 212 Q HN 0.498 nan 8.270 nan 0.000 0.448 213 I N 1.466 121.959 120.570 -0.128 0.000 2.163 213 I HA -0.288 3.882 4.170 0.000 0.000 0.243 213 I C 2.275 178.335 176.117 -0.095 0.000 1.085 213 I CA 1.331 62.585 61.300 -0.076 0.000 1.347 213 I CB -0.290 37.696 38.000 -0.023 0.000 1.044 213 I HN 0.197 nan 8.210 nan 0.000 0.408 214 L N -0.046 121.073 121.223 -0.172 0.000 2.093 214 L HA -0.175 4.165 4.340 0.000 0.000 0.208 214 L C 2.376 179.087 176.870 -0.266 0.000 1.085 214 L CA 1.280 56.004 54.840 -0.194 0.000 0.755 214 L CB -0.721 41.176 42.059 -0.271 0.000 0.904 214 L HN 0.242 nan 8.230 nan 0.000 0.435 215 E N 0.506 120.466 120.200 -0.401 0.000 2.110 215 E HA -0.258 4.092 4.350 0.000 0.000 0.193 215 E C 2.126 178.614 176.600 -0.186 0.000 0.988 215 E CA 1.186 57.370 56.400 -0.359 0.000 0.804 215 E CB 0.087 29.542 29.700 -0.408 0.000 0.745 215 E HN 0.245 nan 8.360 nan 0.000 0.458 216 K N 0.350 120.665 120.400 -0.142 0.000 2.026 216 K HA -0.110 4.210 4.320 0.000 0.000 0.208 216 K C 2.019 178.582 176.600 -0.062 0.000 1.048 216 K CA 1.614 57.851 56.287 -0.083 0.000 0.929 216 K CB -0.625 31.838 32.500 -0.062 0.000 0.713 216 K HN 0.147 nan 8.250 nan 0.000 0.439 217 G N -0.040 108.731 108.800 -0.049 0.000 2.440 217 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 217 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 217 G C 1.611 176.499 174.900 -0.020 0.000 1.154 217 G CA 1.053 46.148 45.100 -0.008 0.000 0.767 217 G HN 0.460 nan 8.290 nan 0.000 0.552 218 A N 0.781 123.567 122.820 -0.056 0.000 2.015 218 A HA 0.385 4.705 4.320 0.000 0.000 0.219 218 A C 2.735 180.288 177.584 -0.052 0.000 1.163 218 A CA 2.008 54.013 52.037 -0.053 0.000 0.646 218 A CB -0.516 18.431 19.000 -0.088 0.000 0.806 218 A HN 0.695 nan 8.150 nan 0.000 0.448 219 A N -0.205 122.576 122.820 -0.064 0.000 1.854 219 A HA -0.075 4.245 4.320 0.000 0.000 0.214 219 A C 2.116 179.661 177.584 -0.065 0.000 1.192 219 A CA 1.614 53.614 52.037 -0.061 0.000 0.611 219 A CB -0.429 18.534 19.000 -0.062 0.000 0.832 219 A HN 0.432 nan 8.150 nan 0.000 0.442 220 K N -0.625 119.738 120.400 -0.061 0.000 2.147 220 K HA -0.100 4.220 4.320 0.000 0.000 0.205 220 K C 2.284 178.816 176.600 -0.113 0.000 1.049 220 K CA 1.242 57.483 56.287 -0.076 0.000 0.936 220 K CB -0.148 32.322 32.500 -0.049 0.000 0.722 220 K HN 0.353 nan 8.250 nan 0.000 0.446 221 R N -0.301 120.155 120.500 -0.074 0.000 2.120 221 R HA -0.079 4.261 4.340 0.000 0.000 0.234 221 R C 2.179 178.398 176.300 -0.135 0.000 1.123 221 R CA 1.357 57.411 56.100 -0.078 0.000 0.975 221 R CB -0.213 30.111 30.300 0.040 0.000 0.866 221 R HN 0.142 nan 8.270 nan 0.000 0.446 222 T N -0.088 114.407 114.554 -0.098 0.000 2.788 222 T HA -0.154 4.196 4.350 0.000 0.000 0.268 222 T C 1.940 176.550 174.700 -0.151 0.000 1.044 222 T CA 1.979 64.020 62.100 -0.099 0.000 1.139 222 T CB -0.202 68.625 68.868 -0.068 0.000 0.867 222 T HN 0.542 nan 8.240 nan 0.000 0.454 223 T N 0.307 114.756 114.554 -0.176 0.000 2.896 223 T HA 0.204 4.555 4.350 0.000 0.000 0.263 223 T C 2.272 176.786 174.700 -0.309 0.000 1.050 223 T CA 0.935 62.918 62.100 -0.195 0.000 1.140 223 T CB -0.488 68.283 68.868 -0.163 0.000 0.877 223 T HN 0.273 nan 8.240 nan 0.000 0.457 224 A N 2.039 124.595 122.820 -0.440 0.000 1.948 224 A HA 0.192 4.512 4.320 0.000 0.000 0.220 224 A C 2.805 179.902 177.584 -0.811 0.000 1.177 224 A CA 2.113 53.667 52.037 -0.805 0.000 0.636 224 A CB -1.436 16.884 19.000 -1.133 0.000 0.815 224 A HN 0.805 nan 8.150 nan 0.000 0.449 225 A N -0.552 121.965 122.820 -0.506 0.000 1.930 225 A HA -0.069 4.251 4.320 0.000 0.000 0.217 225 A C 2.426 179.896 177.584 -0.190 0.000 1.175 225 A CA 2.393 54.280 52.037 -0.250 0.000 0.627 225 A CB -1.266 17.680 19.000 -0.089 0.000 0.815 225 A HN 0.831 nan 8.150 nan 0.000 0.443 226 T N -2.582 111.858 114.554 -0.190 0.000 2.951 226 T HA -0.005 4.345 4.350 0.000 0.000 0.268 226 T C 1.636 176.241 174.700 -0.160 0.000 1.073 226 T CA 1.418 63.435 62.100 -0.137 0.000 1.134 226 T CB -0.288 68.512 68.868 -0.112 0.000 0.884 226 T HN 0.115 nan 8.240 nan 0.000 0.479 227 L N -0.231 120.847 121.223 -0.241 0.000 2.179 227 L HA 0.464 4.804 4.340 0.000 0.000 0.208 227 L C 0.933 177.648 176.870 -0.259 0.000 1.096 227 L CA 1.048 55.741 54.840 -0.245 0.000 0.779 227 L CB -0.143 41.732 42.059 -0.306 0.000 0.922 227 L HN 0.356 nan 8.230 nan 0.000 0.443 228 M N -1.160 118.238 119.600 -0.337 0.000 2.457 228 M HA 0.265 4.745 4.480 0.000 0.000 0.300 228 M C -0.653 175.572 176.300 -0.125 0.000 1.141 228 M CA -0.307 54.779 55.300 -0.356 0.000 0.901 228 M CB 1.889 33.918 32.600 -0.952 0.000 1.687 228 M HN -0.084 nan 8.290 nan 0.000 0.449 229 N N 1.383 120.108 118.700 0.042 0.000 2.483 229 N HA 0.377 5.117 4.740 0.000 0.000 0.264 229 N C 0.464 176.093 175.510 0.198 0.000 1.197 229 N CA 0.193 53.311 53.050 0.113 0.000 0.927 229 N CB 0.632 39.188 38.487 0.115 0.000 1.065 229 N HN 0.947 nan 8.380 nan 0.000 0.461 230 A N 1.057 123.954 122.820 0.129 0.000 2.799 230 A HA -0.306 4.015 4.320 0.000 0.000 0.287 230 A C 1.060 178.756 177.584 0.187 0.000 1.484 230 A CA 1.018 53.126 52.037 0.118 0.000 0.813 230 A CB -2.522 16.523 19.000 0.075 0.000 1.009 230 A HN 0.935 nan 8.150 nan 0.000 0.545 231 Y N 1.517 121.868 120.300 0.086 0.000 2.096 231 Y HA -0.346 4.204 4.550 0.000 0.000 0.278 231 Y C 2.642 178.598 175.900 0.093 0.000 1.192 231 Y CA 3.356 61.522 58.100 0.111 0.000 1.143 231 Y CB -0.301 38.090 38.460 -0.115 0.000 0.963 231 Y HN 0.955 nan 8.280 nan 0.000 0.505 232 S N -1.566 114.195 115.700 0.102 0.000 2.447 232 S HA -0.136 4.334 4.470 0.000 0.000 0.233 232 S C 1.841 176.390 174.600 -0.084 0.000 1.006 232 S CA 1.198 59.397 58.200 -0.002 0.000 0.957 232 S CB -0.532 62.708 63.200 0.066 0.000 0.773 232 S HN 0.451 nan 8.310 nan 0.000 0.507 233 S N 1.875 117.534 115.700 -0.069 0.000 2.421 233 S HA 0.193 4.663 4.470 0.000 0.000 0.224 233 S C 1.755 176.247 174.600 -0.180 0.000 1.035 233 S CA 0.215 58.352 58.200 -0.105 0.000 0.953 233 S CB -0.156 63.005 63.200 -0.066 0.000 0.810 233 S HN 0.539 nan 8.310 nan 0.000 0.497 234 R N 1.718 122.114 120.500 -0.174 0.000 2.334 234 R HA 0.226 4.567 4.340 0.000 0.000 0.216 234 R C 0.251 176.321 176.300 -0.383 0.000 0.905 234 R CA 0.032 55.976 56.100 -0.260 0.000 1.064 234 R CB 0.313 30.485 30.300 -0.214 0.000 1.046 234 R HN 0.393 nan 8.270 nan 0.000 0.508 235 S N -0.025 115.433 115.700 -0.403 0.000 2.638 235 S HA 0.345 4.815 4.470 0.000 0.000 0.298 235 S C -0.438 173.909 174.600 -0.421 0.000 1.111 235 S CA -0.877 57.083 58.200 -0.399 0.000 1.027 235 S CB 1.469 64.249 63.200 -0.699 0.000 1.064 235 S HN 0.125 nan 8.310 nan 0.000 0.525 236 H N 1.382 120.422 119.070 -0.049 0.000 2.476 236 H HA 0.518 5.074 4.556 0.000 0.000 0.328 236 H C -0.314 175.044 175.328 0.050 0.000 1.073 236 H CA -0.547 55.510 56.048 0.015 0.000 1.229 236 H CB 1.610 31.404 29.762 0.054 0.000 1.432 236 H HN 0.820 nan 8.280 nan 0.000 0.477 237 S N 1.888 117.681 115.700 0.155 0.000 2.509 237 S HA 0.502 4.973 4.470 0.000 0.000 0.297 237 S C -0.110 174.582 174.600 0.153 0.000 1.118 237 S CA -0.879 57.413 58.200 0.154 0.000 1.074 237 S CB 1.876 65.158 63.200 0.136 0.000 1.038 237 S HN 0.295 nan 8.310 nan 0.000 0.498 238 V N 3.435 123.429 119.914 0.134 0.000 2.326 238 V HA 0.416 4.536 4.120 0.000 0.000 0.281 238 V C -1.020 175.133 176.094 0.099 0.000 1.015 238 V CA -0.594 61.763 62.300 0.095 0.000 0.823 238 V CB 0.356 32.211 31.823 0.053 0.000 1.009 238 V HN 0.892 nan 8.190 nan 0.000 0.436 239 F N 3.879 123.831 119.950 0.004 0.000 2.371 239 F HA 0.599 5.126 4.527 0.000 0.000 0.363 239 F C 0.549 176.345 175.800 -0.006 0.000 1.122 239 F CA 0.160 58.163 58.000 0.006 0.000 1.129 239 F CB 1.161 40.165 39.000 0.007 0.000 1.173 239 F HN 0.423 nan 8.300 nan 0.000 0.489 240 S N 5.271 120.791 115.700 -0.299 0.000 2.449 240 S HA 0.568 5.038 4.470 0.000 0.000 0.310 240 S C -1.023 173.475 174.600 -0.171 0.000 1.096 240 S CA -0.708 57.413 58.200 -0.130 0.000 1.095 240 S CB 1.664 64.796 63.200 -0.114 0.000 1.007 240 S HN 0.571 nan 8.310 nan 0.000 0.474 241 V N 4.262 124.187 119.914 0.017 0.000 2.448 241 V HA 0.672 4.792 4.120 0.000 0.000 0.295 241 V C -0.583 175.522 176.094 0.019 0.000 1.025 241 V CA -0.024 62.304 62.300 0.045 0.000 0.859 241 V CB 1.632 33.555 31.823 0.166 0.000 0.988 241 V HN 0.819 nan 8.190 nan 0.000 0.431 242 T N 8.625 123.186 114.554 0.012 0.000 2.779 242 T HA 0.598 4.948 4.350 0.000 0.000 0.280 242 T C -0.260 174.451 174.700 0.018 0.000 0.987 242 T CA -0.097 62.001 62.100 -0.005 0.000 0.966 242 T CB 0.758 69.623 68.868 -0.005 0.000 0.933 242 T HN 0.606 nan 8.240 nan 0.000 0.442 243 I N 3.372 123.915 120.570 -0.045 0.000 2.339 243 I HA 0.361 4.531 4.170 0.000 0.000 0.290 243 I C -0.330 175.738 176.117 -0.082 0.000 0.994 243 I CA -0.841 60.453 61.300 -0.010 0.000 1.191 243 I CB 0.986 38.955 38.000 -0.051 0.000 1.343 243 I HN 0.600 nan 8.210 nan 0.000 0.458 244 H N 6.554 125.662 119.070 0.063 0.000 2.581 244 H HA 0.553 5.109 4.556 0.000 0.000 0.308 244 H C -0.732 174.656 175.328 0.099 0.000 1.040 244 H CA -0.294 55.788 56.048 0.057 0.000 1.231 244 H CB 1.248 31.039 29.762 0.049 0.000 1.396 244 H HN 0.472 nan 8.280 nan 0.000 0.467 245 M N 2.512 122.202 119.600 0.149 0.000 2.311 245 M HA 0.278 4.759 4.480 0.000 0.000 0.325 245 M C 0.235 176.597 176.300 0.103 0.000 1.061 245 M CA -0.462 54.927 55.300 0.149 0.000 0.957 245 M CB 2.197 34.842 32.600 0.076 0.000 1.646 245 M HN 0.393 nan 8.290 nan 0.000 0.434 246 K N 2.590 123.053 120.400 0.105 0.000 3.109 246 K HA 0.176 4.497 4.320 0.000 0.000 0.214 246 K C -0.136 176.497 176.600 0.056 0.000 1.196 246 K CA -0.140 56.187 56.287 0.066 0.000 1.115 246 K CB 0.486 33.019 32.500 0.055 0.000 1.103 246 K HN 0.772 nan 8.250 nan 0.000 0.467 247 E N 0.568 120.799 120.200 0.052 0.000 2.492 247 E HA -0.090 4.260 4.350 0.000 0.000 0.266 247 E C -0.956 175.662 176.600 0.029 0.000 1.047 247 E CA 0.885 57.310 56.400 0.042 0.000 0.968 247 E CB 0.527 30.240 29.700 0.022 0.000 0.960 247 E HN 0.179 nan 8.360 nan 0.000 0.452 248 T N 3.328 117.899 114.554 0.027 0.000 3.365 248 T HA 0.070 4.420 4.350 0.000 0.000 0.290 248 T C -0.407 174.304 174.700 0.018 0.000 0.941 248 T CA -0.088 62.024 62.100 0.020 0.000 1.522 248 T CB 0.585 69.465 68.868 0.021 0.000 0.865 248 T HN 0.681 nan 8.240 nan 0.000 0.572 249 T N 1.472 116.034 114.554 0.012 0.000 2.791 249 T HA 0.126 4.476 4.350 0.000 0.000 0.323 249 T C 2.257 176.963 174.700 0.010 0.000 1.082 249 T CA -0.583 61.523 62.100 0.011 0.000 1.084 249 T CB 0.261 69.132 68.868 0.006 0.000 0.992 249 T HN 0.387 nan 8.240 nan 0.000 0.547 250 I N -0.103 120.473 120.570 0.010 0.000 2.182 250 I HA -0.249 3.921 4.170 0.000 0.000 0.248 250 I C 1.611 177.732 176.117 0.008 0.000 1.073 250 I CA 2.046 63.351 61.300 0.009 0.000 1.335 250 I CB -1.980 36.025 38.000 0.008 0.000 1.031 250 I HN 0.533 nan 8.210 nan 0.000 0.420 251 D N 1.836 122.240 120.400 0.006 0.000 2.158 251 D HA -0.021 4.620 4.640 0.000 0.000 0.197 251 D C 1.861 178.164 176.300 0.006 0.000 0.995 251 D CA 2.256 56.259 54.000 0.005 0.000 0.846 251 D CB -0.548 40.254 40.800 0.004 0.000 0.941 251 D HN 0.732 nan 8.370 nan 0.000 0.456 252 G N 0.469 109.273 108.800 0.007 0.000 2.167 252 G HA2 -0.239 3.721 3.960 0.000 0.000 0.194 252 G HA3 -0.239 3.721 3.960 0.000 0.000 0.194 252 G C -0.551 174.353 174.900 0.007 0.000 1.027 252 G CA -0.327 44.777 45.100 0.008 0.000 0.717 252 G HN 0.346 nan 8.290 nan 0.000 0.501 253 E N 0.979 121.182 120.200 0.006 0.000 2.044 253 E HA 0.409 4.759 4.350 0.000 0.000 0.282 253 E C 0.223 176.826 176.600 0.006 0.000 1.031 253 E CA -0.386 56.016 56.400 0.004 0.000 0.824 253 E CB 0.446 30.146 29.700 0.001 0.000 1.076 253 E HN 0.646 nan 8.360 nan 0.000 0.395 254 E N 3.513 123.717 120.200 0.007 0.000 1.893 254 E HA 0.127 4.477 4.350 0.000 0.000 0.269 254 E C -0.694 175.910 176.600 0.007 0.000 1.129 254 E CA -0.599 55.807 56.400 0.010 0.000 0.904 254 E CB 0.257 29.964 29.700 0.012 0.000 1.077 254 E HN 0.182 nan 8.360 nan 0.000 0.407 255 L N 3.874 125.099 121.223 0.004 0.000 2.290 255 L HA 0.264 4.604 4.340 0.000 0.000 0.284 255 L C -0.129 176.743 176.870 0.003 0.000 1.078 255 L CA -1.004 53.834 54.840 -0.004 0.000 0.815 255 L CB 1.155 43.205 42.059 -0.016 0.000 1.162 255 L HN 0.463 nan 8.230 nan 0.000 0.435 256 V N 4.837 124.753 119.914 0.003 0.000 2.284 256 V HA 0.236 4.356 4.120 0.000 0.000 0.260 256 V C 0.492 176.584 176.094 -0.004 0.000 1.084 256 V CA -0.652 61.657 62.300 0.015 0.000 0.894 256 V CB 0.129 31.968 31.823 0.027 0.000 1.119 256 V HN 0.668 nan 8.190 nan 0.000 0.484 257 K N 5.257 125.649 120.400 -0.013 0.000 2.159 257 K HA 0.686 5.006 4.320 0.000 0.000 0.266 257 K C -0.768 175.789 176.600 -0.072 0.000 0.975 257 K CA -0.453 55.802 56.287 -0.054 0.000 0.865 257 K CB 2.230 34.682 32.500 -0.079 0.000 1.087 257 K HN 0.458 nan 8.250 nan 0.000 0.446 258 I N 2.065 122.565 120.570 -0.116 0.000 2.410 258 I HA 0.301 4.471 4.170 0.000 0.000 0.286 258 I C 0.042 176.069 176.117 -0.150 0.000 1.009 258 I CA -0.688 60.492 61.300 -0.200 0.000 1.111 258 I CB 1.902 39.754 38.000 -0.247 0.000 1.262 258 I HN 0.698 nan 8.210 nan 0.000 0.443 259 G N 5.057 113.774 108.800 -0.138 0.000 2.461 259 G HA2 0.592 4.552 3.960 0.000 0.000 0.323 259 G HA3 0.592 4.552 3.960 0.000 0.000 0.323 259 G C -1.208 173.648 174.900 -0.073 0.000 1.229 259 G CA -0.533 44.517 45.100 -0.083 0.000 0.941 259 G HN 0.530 nan 8.290 nan 0.000 0.477 260 K N 1.343 121.720 120.400 -0.038 0.000 2.397 260 K HA 0.635 4.955 4.320 0.000 0.000 0.253 260 K C -1.670 174.926 176.600 -0.006 0.000 0.932 260 K CA -0.792 55.478 56.287 -0.028 0.000 0.795 260 K CB 1.922 34.402 32.500 -0.033 0.000 1.159 260 K HN 0.344 nan 8.250 nan 0.000 0.424 261 L N 3.714 124.939 121.223 0.004 0.000 2.381 261 L HA 0.493 4.833 4.340 0.000 0.000 0.274 261 L C -1.743 175.141 176.870 0.023 0.000 0.988 261 L CA -0.158 54.691 54.840 0.014 0.000 0.824 261 L CB 1.776 43.854 42.059 0.032 0.000 1.263 261 L HN 0.682 nan 8.230 nan 0.000 0.410 262 N N 5.581 124.272 118.700 -0.015 0.000 2.408 262 N HA 0.600 5.340 4.740 0.000 0.000 0.280 262 N C -1.369 174.111 175.510 -0.050 0.000 1.002 262 N CA -0.489 52.544 53.050 -0.028 0.000 0.907 262 N CB 1.612 40.043 38.487 -0.093 0.000 1.161 262 N HN 0.488 nan 8.380 nan 0.000 0.488 263 L N 2.769 124.016 121.223 0.040 0.000 2.301 263 L HA 0.468 4.808 4.340 0.000 0.000 0.278 263 L C -0.831 176.051 176.870 0.019 0.000 1.022 263 L CA -0.953 53.900 54.840 0.022 0.000 0.854 263 L CB 0.907 43.018 42.059 0.087 0.000 1.226 263 L HN 0.251 nan 8.230 nan 0.000 0.429 264 V N 1.674 121.536 119.914 -0.088 0.000 2.350 264 V HA 0.226 4.346 4.120 0.000 0.000 0.276 264 V C -0.182 175.978 176.094 0.109 0.000 1.028 264 V CA -0.481 61.812 62.300 -0.012 0.000 0.860 264 V CB 1.768 33.493 31.823 -0.163 0.000 0.990 264 V HN 0.573 nan 8.190 nan 0.000 0.453 265 D N 5.597 126.072 120.400 0.125 0.000 2.454 265 D HA 0.370 5.010 4.640 0.000 0.000 0.225 265 D C -0.075 176.296 176.300 0.120 0.000 1.081 265 D CA -0.257 53.807 54.000 0.107 0.000 0.864 265 D CB 0.875 41.712 40.800 0.063 0.000 1.040 265 D HN 0.379 nan 8.370 nan 0.000 0.517 266 L N 1.809 123.127 121.223 0.158 0.000 2.472 266 L HA 0.391 4.731 4.340 0.000 0.000 0.260 266 L C 1.355 178.149 176.870 -0.126 0.000 1.209 266 L CA -0.828 54.101 54.840 0.148 0.000 0.817 266 L CB 0.371 42.566 42.059 0.227 0.000 1.106 266 L HN 0.350 nan 8.230 nan 0.000 0.479 267 A N 0.791 123.364 122.820 -0.411 0.000 2.429 267 A HA 0.403 4.723 4.320 0.000 0.000 0.242 267 A C 0.625 178.020 177.584 -0.315 0.000 1.088 267 A CA 0.139 51.883 52.037 -0.489 0.000 0.784 267 A CB -0.173 18.382 19.000 -0.741 0.000 1.038 267 A HN 0.817 nan 8.150 nan 0.000 0.501 268 G N 0.052 108.690 108.800 -0.271 0.000 2.343 268 G HA2 0.351 4.311 3.960 0.000 0.000 0.254 268 G HA3 0.351 4.311 3.960 0.000 0.000 0.254 268 G C 1.069 175.793 174.900 -0.293 0.000 1.277 268 G CA 0.410 45.353 45.100 -0.262 0.000 0.909 268 G HN 1.454 nan 8.290 nan 0.000 0.502 269 S N 1.363 116.807 115.700 -0.428 0.000 2.500 269 S HA -0.098 4.372 4.470 0.000 0.000 0.239 269 S C 1.110 175.572 174.600 -0.230 0.000 0.989 269 S CA 0.816 58.749 58.200 -0.445 0.000 0.951 269 S CB -0.321 62.399 63.200 -0.800 0.000 0.759 269 S HN 0.810 nan 8.310 nan 0.000 0.523 270 E N 1.844 121.933 120.200 -0.184 0.000 2.422 270 E HA 0.167 4.517 4.350 0.000 0.000 0.260 270 E C -0.313 176.236 176.600 -0.085 0.000 1.108 270 E CA -0.143 56.189 56.400 -0.114 0.000 0.943 270 E CB 0.252 29.892 29.700 -0.099 0.000 0.961 270 E HN 0.400 nan 8.360 nan 0.000 0.443 288 I N -0.322 120.232 120.570 -0.027 0.000 2.498 288 I HA 0.494 4.664 4.170 0.000 0.000 0.301 288 I C -0.732 175.363 176.117 -0.036 0.000 0.984 288 I CA -0.248 61.038 61.300 -0.025 0.000 1.204 288 I CB 1.438 39.432 38.000 -0.011 0.000 1.362 288 I HN 0.381 nan 8.210 nan 0.000 0.471 289 N N 3.682 122.368 118.700 -0.025 0.000 2.546 289 N HA 0.128 4.868 4.740 0.000 0.000 0.238 289 N C 0.709 176.232 175.510 0.021 0.000 0.984 289 N CA -0.464 52.583 53.050 -0.005 0.000 0.935 289 N CB 1.015 39.512 38.487 0.015 0.000 1.122 289 N HN 0.756 nan 8.380 nan 0.000 0.510 290 Q N 1.576 121.381 119.800 0.009 0.000 2.096 290 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 290 Q C 1.154 177.155 176.000 0.001 0.000 0.982 290 Q CA 1.864 57.671 55.803 0.005 0.000 0.850 290 Q CB -0.123 28.614 28.738 -0.001 0.000 0.901 290 Q HN 0.584 nan 8.270 nan 0.000 0.422 291 S N -0.333 115.360 115.700 -0.012 0.000 2.402 291 S HA -0.080 4.390 4.470 0.000 0.000 0.229 291 S C 1.568 176.136 174.600 -0.054 0.000 1.021 291 S CA 0.982 59.126 58.200 -0.093 0.000 0.974 291 S CB -0.275 62.737 63.200 -0.314 0.000 0.800 291 S HN 0.372 nan 8.310 nan 0.000 0.484 292 L N 1.015 122.272 121.223 0.056 0.000 2.095 292 L HA 0.134 4.474 4.340 0.000 0.000 0.204 292 L C 1.824 178.745 176.870 0.085 0.000 1.080 292 L CA 1.217 56.125 54.840 0.113 0.000 0.759 292 L CB -0.587 41.554 42.059 0.135 0.000 0.914 292 L HN 0.175 nan 8.230 nan 0.000 0.439 293 L N -0.708 120.548 121.223 0.055 0.000 2.046 293 L HA -0.180 4.160 4.340 0.000 0.000 0.208 293 L C 2.424 179.316 176.870 0.037 0.000 1.077 293 L CA 2.104 56.972 54.840 0.048 0.000 0.747 293 L CB -1.477 40.598 42.059 0.027 0.000 0.896 293 L HN 0.280 nan 8.230 nan 0.000 0.432 294 T N -0.709 113.854 114.554 0.015 0.000 2.951 294 T HA -0.124 4.227 4.350 0.000 0.000 0.268 294 T C 1.809 176.500 174.700 -0.015 0.000 1.073 294 T CA 0.929 63.024 62.100 -0.008 0.000 1.134 294 T CB -0.188 68.670 68.868 -0.016 0.000 0.884 294 T HN 0.163 nan 8.240 nan 0.000 0.479 295 L N 1.768 122.999 121.223 0.013 0.000 1.988 295 L HA 0.165 4.505 4.340 0.000 0.000 0.207 295 L C 2.624 179.510 176.870 0.026 0.000 1.071 295 L CA 2.131 56.979 54.840 0.014 0.000 0.744 295 L CB -1.263 40.822 42.059 0.043 0.000 0.893 295 L HN 0.241 nan 8.230 nan 0.000 0.433 296 G N -0.799 108.088 108.800 0.145 0.000 2.469 296 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 296 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 296 G C 1.781 176.661 174.900 -0.033 0.000 1.136 296 G CA 0.983 46.157 45.100 0.124 0.000 0.759 296 G HN 0.415 nan 8.290 nan 0.000 0.562 297 R N -0.572 119.917 120.500 -0.019 0.000 2.115 297 R HA 0.050 4.390 4.340 0.000 0.000 0.230 297 R C 2.661 178.892 176.300 -0.114 0.000 1.111 297 R CA 0.816 56.884 56.100 -0.054 0.000 0.976 297 R CB -0.278 30.002 30.300 -0.033 0.000 0.870 297 R HN 0.314 nan 8.270 nan 0.000 0.445 298 V N 1.137 120.963 119.914 -0.147 0.000 2.358 298 V HA -0.209 3.911 4.120 0.000 0.000 0.246 298 V C 2.166 178.130 176.094 -0.217 0.000 1.047 298 V CA 1.563 63.717 62.300 -0.244 0.000 1.035 298 V CB -0.279 31.384 31.823 -0.267 0.000 0.658 298 V HN 0.280 nan 8.190 nan 0.000 0.452 299 I N -0.126 120.327 120.570 -0.195 0.000 2.226 299 I HA -0.252 3.918 4.170 0.000 0.000 0.245 299 I C 2.552 178.552 176.117 -0.195 0.000 1.100 299 I CA 1.841 63.007 61.300 -0.224 0.000 1.374 299 I CB -0.747 37.041 38.000 -0.352 0.000 1.057 299 I HN 0.315 nan 8.210 nan 0.000 0.413 300 T N 0.961 115.411 114.554 -0.173 0.000 2.652 300 T HA -0.219 4.131 4.350 0.000 0.000 0.267 300 T C 2.063 176.698 174.700 -0.107 0.000 1.039 300 T CA 1.693 63.715 62.100 -0.129 0.000 1.153 300 T CB -0.379 68.433 68.868 -0.094 0.000 0.863 300 T HN 0.506 nan 8.240 nan 0.000 0.428 301 A N 0.804 123.555 122.820 -0.115 0.000 1.986 301 A HA -0.040 4.280 4.320 0.000 0.000 0.220 301 A C 2.279 179.803 177.584 -0.100 0.000 1.171 301 A CA 1.310 53.284 52.037 -0.105 0.000 0.640 301 A CB -0.756 18.157 19.000 -0.145 0.000 0.811 301 A HN 0.507 nan 8.150 nan 0.000 0.451 302 L N -0.457 120.696 121.223 -0.117 0.000 2.127 302 L HA -0.092 4.249 4.340 0.000 0.000 0.203 302 L C 2.688 179.513 176.870 -0.074 0.000 1.080 302 L CA 1.245 56.033 54.840 -0.087 0.000 0.768 302 L CB -0.564 41.444 42.059 -0.086 0.000 0.924 302 L HN 0.424 nan 8.230 nan 0.000 0.444 303 V N -2.734 117.126 119.914 -0.090 0.000 2.379 303 V HA -0.151 3.970 4.120 0.000 0.000 0.245 303 V C 1.656 177.714 176.094 -0.060 0.000 1.044 303 V CA 1.332 63.584 62.300 -0.079 0.000 1.036 303 V CB -0.714 31.050 31.823 -0.098 0.000 0.664 303 V HN 0.402 nan 8.190 nan 0.000 0.453 304 E N -0.132 120.033 120.200 -0.059 0.000 2.485 304 E HA 0.097 4.447 4.350 0.000 0.000 0.194 304 E C 0.463 177.043 176.600 -0.034 0.000 1.098 304 E CA -0.196 56.178 56.400 -0.042 0.000 0.878 304 E CB -0.072 29.604 29.700 -0.039 0.000 0.939 304 E HN 0.365 nan 8.360 nan 0.000 0.503 305 R N 0.053 120.531 120.500 -0.037 0.000 3.932 305 R HA -0.137 4.203 4.340 0.000 0.000 0.318 305 R C -0.455 175.833 176.300 -0.019 0.000 1.219 305 R CA 0.883 56.967 56.100 -0.027 0.000 0.889 305 R CB -2.995 27.293 30.300 -0.021 0.000 1.309 305 R HN 0.164 nan 8.270 nan 0.000 0.537 306 T N 1.931 116.471 114.554 -0.022 0.000 2.928 306 T HA 0.105 4.455 4.350 0.000 0.000 0.305 306 T C -0.569 174.132 174.700 0.001 0.000 1.035 306 T CA -0.860 61.236 62.100 -0.007 0.000 1.145 306 T CB 1.012 69.876 68.868 -0.006 0.000 0.963 306 T HN 0.108 nan 8.240 nan 0.000 0.545 307 P HA -0.128 nan 4.420 nan 0.000 0.216 307 P C 0.280 177.617 177.300 0.062 0.000 1.150 307 P CA 1.268 64.392 63.100 0.040 0.000 0.837 307 P CB -0.009 31.720 31.700 0.048 0.000 0.786 308 H N 0.271 119.330 119.070 -0.019 0.000 2.552 308 H HA 0.413 4.969 4.556 0.000 0.000 0.311 308 H C -0.958 174.327 175.328 -0.072 0.000 1.071 308 H CA -0.672 55.362 56.048 -0.024 0.000 1.307 308 H CB 0.459 30.209 29.762 -0.020 0.000 1.416 308 H HN -0.304 nan 8.280 nan 0.000 0.464 309 V N 7.932 127.482 119.914 -0.605 0.000 2.417 309 V HA 0.268 4.388 4.120 0.000 0.000 0.291 309 V C -1.892 173.721 176.094 -0.803 0.000 1.024 309 V CA -1.753 60.166 62.300 -0.635 0.000 0.861 309 V CB 1.656 33.037 31.823 -0.737 0.000 0.985 309 V HN 0.860 nan 8.190 nan 0.000 0.436 310 P HA 0.108 nan 4.420 nan 0.000 0.237 310 P C 0.315 177.491 177.300 -0.207 0.000 1.723 310 P CA -0.065 62.880 63.100 -0.260 0.000 0.882 310 P CB -0.147 31.507 31.700 -0.076 0.000 1.810 311 Y N 1.492 121.723 120.300 -0.114 0.000 2.053 311 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 311 Y C 2.447 178.326 175.900 -0.036 0.000 1.159 311 Y CA 1.655 59.717 58.100 -0.064 0.000 1.125 311 Y CB -1.219 37.204 38.460 -0.062 0.000 0.969 311 Y HN 0.066 nan 8.280 nan 0.000 0.492 312 R N 0.735 121.325 120.500 0.149 0.000 2.371 312 R HA -0.156 4.184 4.340 0.000 0.000 0.226 312 R C 1.200 177.533 176.300 0.055 0.000 1.132 312 R CA 1.168 57.321 56.100 0.088 0.000 1.027 312 R CB -0.485 29.865 30.300 0.085 0.000 0.848 312 R HN 0.583 nan 8.270 nan 0.000 0.479 313 E N 0.592 120.817 120.200 0.042 0.000 2.494 313 E HA -0.009 4.341 4.350 0.000 0.000 0.193 313 E C 0.125 176.732 176.600 0.011 0.000 1.074 313 E CA 0.218 56.634 56.400 0.027 0.000 0.867 313 E CB 0.305 30.021 29.700 0.026 0.000 0.924 313 E HN 0.219 nan 8.360 nan 0.000 0.502 314 S N -0.972 114.733 115.700 0.009 0.000 2.567 314 S HA 0.225 4.695 4.470 0.000 0.000 0.270 314 S C 0.343 174.938 174.600 -0.009 0.000 1.152 314 S CA -0.997 57.197 58.200 -0.008 0.000 0.835 314 S CB 1.636 64.822 63.200 -0.023 0.000 1.115 314 S HN -0.172 nan 8.310 nan 0.000 0.459 315 K N 0.499 120.884 120.400 -0.025 0.000 2.057 315 K HA -0.005 4.315 4.320 0.000 0.000 0.206 315 K C 1.945 178.532 176.600 -0.020 0.000 1.050 315 K CA 1.229 57.501 56.287 -0.025 0.000 0.935 315 K CB -0.827 31.653 32.500 -0.033 0.000 0.715 315 K HN 0.545 nan 8.250 nan 0.000 0.439 316 L N 2.189 123.378 121.223 -0.056 0.000 1.990 316 L HA -0.225 4.115 4.340 0.000 0.000 0.213 316 L C 2.303 179.188 176.870 0.024 0.000 1.072 316 L CA 2.551 57.358 54.840 -0.056 0.000 0.755 316 L CB -1.253 40.674 42.059 -0.220 0.000 0.889 316 L HN 0.361 nan 8.230 nan 0.000 0.432 317 T N -2.956 111.618 114.554 0.033 0.000 2.833 317 T HA -0.171 4.179 4.350 0.000 0.000 0.269 317 T C 2.008 176.795 174.700 0.144 0.000 1.054 317 T CA 1.377 63.546 62.100 0.114 0.000 1.135 317 T CB -0.484 68.445 68.868 0.102 0.000 0.869 317 T HN 0.399 nan 8.240 nan 0.000 0.466 318 R N 0.408 120.957 120.500 0.081 0.000 2.075 318 R HA 0.253 4.593 4.340 0.000 0.000 0.226 318 R C 2.546 178.856 176.300 0.018 0.000 1.114 318 R CA 1.044 57.173 56.100 0.050 0.000 0.972 318 R CB -0.432 29.886 30.300 0.030 0.000 0.869 318 R HN 0.387 nan 8.270 nan 0.000 0.437 319 I N 0.934 121.518 120.570 0.023 0.000 2.099 319 I HA -0.272 3.898 4.170 0.000 0.000 0.239 319 I C 1.471 177.601 176.117 0.023 0.000 1.066 319 I CA 1.446 62.756 61.300 0.017 0.000 1.324 319 I CB -0.085 37.927 38.000 0.019 0.000 1.037 319 I HN 0.122 nan 8.210 nan 0.000 0.401 320 L N 1.336 122.597 121.223 0.062 0.000 2.783 320 L HA 0.060 4.401 4.340 0.000 0.000 0.236 320 L C 2.097 179.027 176.870 0.100 0.000 1.225 320 L CA -0.115 54.782 54.840 0.094 0.000 1.026 320 L CB -0.388 41.790 42.059 0.198 0.000 1.314 320 L HN 0.361 nan 8.230 nan 0.000 0.489 321 Q N -0.485 119.323 119.800 0.013 0.000 2.226 321 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 321 Q C 1.247 177.146 176.000 -0.169 0.000 0.975 321 Q CA 1.965 57.700 55.803 -0.114 0.000 0.866 321 Q CB -0.164 28.306 28.738 -0.446 0.000 0.915 321 Q HN 0.361 nan 8.270 nan 0.000 0.440 322 D N 0.314 120.650 120.400 -0.107 0.000 2.348 322 D HA -0.026 4.614 4.640 0.000 0.000 0.216 322 D C 1.093 177.394 176.300 0.002 0.000 0.970 322 D CA 0.883 54.839 54.000 -0.075 0.000 0.889 322 D CB 0.063 40.826 40.800 -0.061 0.000 0.912 322 D HN 0.260 nan 8.370 nan 0.000 0.524 323 S N -0.883 114.857 115.700 0.067 0.000 2.528 323 S HA 0.157 4.627 4.470 0.000 0.000 0.219 323 S C 0.618 175.318 174.600 0.167 0.000 0.985 323 S CA 0.033 58.311 58.200 0.131 0.000 0.914 323 S CB 0.402 63.733 63.200 0.219 0.000 0.776 323 S HN 0.197 nan 8.310 nan 0.000 0.526 324 L N 1.295 122.615 121.223 0.161 0.000 2.387 324 L HA 0.503 4.843 4.340 0.000 0.000 0.259 324 L C 1.007 177.989 176.870 0.187 0.000 1.050 324 L CA -0.289 54.656 54.840 0.174 0.000 0.922 324 L CB 0.880 43.084 42.059 0.242 0.000 1.280 324 L HN 0.268 nan 8.230 nan 0.000 0.449 325 G N 1.172 110.033 108.800 0.101 0.000 2.176 325 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 325 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 325 G C 0.565 175.489 174.900 0.040 0.000 0.979 325 G CA 0.019 45.167 45.100 0.081 0.000 0.641 325 G HN 0.783 nan 8.290 nan 0.000 0.530 326 G N -0.789 108.019 108.800 0.014 0.000 2.582 326 G HA2 0.528 4.488 3.960 0.000 0.000 0.232 326 G HA3 0.528 4.488 3.960 0.000 0.000 0.232 326 G C 0.882 175.768 174.900 -0.023 0.000 1.458 326 G CA 0.023 45.107 45.100 -0.028 0.000 1.062 326 G HN 0.330 nan 8.290 nan 0.000 0.566 327 R N -0.581 119.900 120.500 -0.031 0.000 2.317 327 R HA 0.123 4.463 4.340 0.000 0.000 0.208 327 R C 0.318 176.592 176.300 -0.044 0.000 0.914 327 R CA 0.066 56.144 56.100 -0.037 0.000 1.060 327 R CB -0.083 30.199 30.300 -0.030 0.000 1.015 327 R HN 0.272 nan 8.270 nan 0.000 0.498 328 T N 1.625 116.164 114.554 -0.025 0.000 2.899 328 T HA 0.104 4.454 4.350 0.000 0.000 0.295 328 T C 0.217 174.901 174.700 -0.027 0.000 1.033 328 T CA -0.242 61.846 62.100 -0.020 0.000 1.084 328 T CB 1.490 70.358 68.868 0.001 0.000 0.979 328 T HN 0.080 nan 8.240 nan 0.000 0.532 329 R N 1.955 122.431 120.500 -0.039 0.000 2.221 329 R HA 0.380 4.720 4.340 0.000 0.000 0.327 329 R C -0.214 176.089 176.300 0.005 0.000 1.033 329 R CA -0.362 55.716 56.100 -0.037 0.000 0.887 329 R CB 0.430 30.691 30.300 -0.065 0.000 1.057 329 R HN 0.781 nan 8.270 nan 0.000 0.455 330 T N 0.626 115.202 114.554 0.036 0.000 2.863 330 T HA 0.542 4.893 4.350 0.000 0.000 0.285 330 T C -0.757 174.003 174.700 0.100 0.000 1.009 330 T CA -0.586 61.567 62.100 0.089 0.000 0.989 330 T CB 1.772 70.748 68.868 0.179 0.000 1.004 330 T HN 0.426 nan 8.240 nan 0.000 0.455 331 S N 2.619 118.394 115.700 0.126 0.000 2.536 331 S HA 0.726 5.196 4.470 0.000 0.000 0.298 331 S C -0.716 174.008 174.600 0.207 0.000 1.083 331 S CA -0.794 57.481 58.200 0.127 0.000 0.995 331 S CB 1.047 64.298 63.200 0.084 0.000 1.058 331 S HN 0.777 nan 8.310 nan 0.000 0.488 332 I N 2.134 122.810 120.570 0.176 0.000 2.509 332 I HA 0.481 4.652 4.170 0.000 0.000 0.293 332 I C -0.903 175.302 176.117 0.148 0.000 1.020 332 I CA -0.615 60.809 61.300 0.207 0.000 1.088 332 I CB 1.597 39.682 38.000 0.141 0.000 1.267 332 I HN 0.477 nan 8.210 nan 0.000 0.430 333 I N 5.596 126.263 120.570 0.162 0.000 2.464 333 I HA 0.423 4.593 4.170 0.000 0.000 0.277 333 I C 0.219 176.402 176.117 0.110 0.000 1.040 333 I CA -0.465 60.903 61.300 0.113 0.000 1.153 333 I CB 1.348 39.412 38.000 0.106 0.000 1.274 333 I HN 0.573 nan 8.210 nan 0.000 0.469 334 A N 4.426 127.279 122.820 0.055 0.000 2.354 334 A HA 0.636 4.956 4.320 0.000 0.000 0.269 334 A C 0.403 177.999 177.584 0.020 0.000 1.109 334 A CA -0.195 51.889 52.037 0.077 0.000 0.800 334 A CB 0.431 19.441 19.000 0.017 0.000 1.045 334 A HN 0.694 nan 8.150 nan 0.000 0.489 335 T N 0.465 115.036 114.554 0.029 0.000 2.807 335 T HA 0.665 5.015 4.350 0.000 0.000 0.279 335 T C -0.212 174.466 174.700 -0.038 0.000 0.993 335 T CA -0.467 61.628 62.100 -0.008 0.000 0.970 335 T CB 0.542 69.410 68.868 -0.000 0.000 0.950 335 T HN 1.021 nan 8.240 nan 0.000 0.441 336 I N -0.142 120.397 120.570 -0.052 0.000 3.108 336 I HA 0.877 5.047 4.170 0.000 0.000 0.312 336 I C -0.466 175.593 176.117 -0.097 0.000 1.095 336 I CA -1.160 60.098 61.300 -0.069 0.000 1.000 336 I CB 2.377 40.340 38.000 -0.061 0.000 1.229 336 I HN 0.747 nan 8.210 nan 0.000 0.454 337 S N 2.309 117.935 115.700 -0.123 0.000 2.501 337 S HA 0.613 5.083 4.470 0.000 0.000 0.301 337 S C -1.978 172.483 174.600 -0.231 0.000 1.096 337 S CA -1.403 56.683 58.200 -0.190 0.000 1.063 337 S CB 1.734 64.816 63.200 -0.196 0.000 1.042 337 S HN 0.662 nan 8.310 nan 0.000 0.494 338 P HA 0.127 nan 4.420 nan 0.000 0.225 338 P C 0.499 177.516 177.300 -0.473 0.000 1.156 338 P CA 0.492 63.340 63.100 -0.420 0.000 0.787 338 P CB -0.352 30.931 31.700 -0.696 0.000 0.802 339 A N 1.001 123.494 122.820 -0.545 0.000 2.511 339 A HA 0.193 4.513 4.320 0.000 0.000 0.242 339 A C 1.721 179.186 177.584 -0.198 0.000 1.069 339 A CA 0.496 52.322 52.037 -0.352 0.000 0.763 339 A CB -0.139 18.704 19.000 -0.260 0.000 1.001 339 A HN 0.279 nan 8.150 nan 0.000 0.498 340 S N 2.079 117.660 115.700 -0.198 0.000 2.474 340 S HA -0.090 4.380 4.470 0.000 0.000 0.235 340 S C 1.218 175.773 174.600 -0.075 0.000 0.997 340 S CA 1.207 59.310 58.200 -0.161 0.000 0.949 340 S CB -0.441 62.551 63.200 -0.346 0.000 0.766 340 S HN 0.549 nan 8.310 nan 0.000 0.517 341 L N 2.044 123.226 121.223 -0.069 0.000 2.291 341 L HA 0.208 4.548 4.340 0.000 0.000 0.214 341 L C 1.709 178.557 176.870 -0.037 0.000 1.120 341 L CA 0.872 55.692 54.840 -0.034 0.000 0.799 341 L CB -1.614 40.429 42.059 -0.028 0.000 0.925 341 L HN 0.313 nan 8.230 nan 0.000 0.446 342 N N -0.010 118.655 118.700 -0.058 0.000 2.398 342 N HA -0.010 4.730 4.740 0.000 0.000 0.188 342 N C 1.800 177.288 175.510 -0.036 0.000 1.122 342 N CA 0.023 53.040 53.050 -0.056 0.000 0.866 342 N CB 0.154 38.591 38.487 -0.084 0.000 0.970 342 N HN 0.157 nan 8.380 nan 0.000 0.462 343 L N 2.091 123.300 121.223 -0.023 0.000 2.064 343 L HA -0.310 4.030 4.340 0.000 0.000 0.234 343 L C 2.008 178.886 176.870 0.013 0.000 1.103 343 L CA 1.984 56.825 54.840 0.002 0.000 0.824 343 L CB -0.878 41.193 42.059 0.018 0.000 0.919 343 L HN 0.206 nan 8.230 nan 0.000 0.447 344 E N -1.345 118.862 120.200 0.010 0.000 2.085 344 E HA -0.228 4.122 4.350 0.000 0.000 0.194 344 E C 2.000 178.606 176.600 0.009 0.000 0.994 344 E CA 1.331 57.740 56.400 0.016 0.000 0.801 344 E CB -0.001 29.706 29.700 0.012 0.000 0.743 344 E HN 0.564 nan 8.360 nan 0.000 0.453 345 E N -0.318 119.877 120.200 -0.009 0.000 2.152 345 E HA -0.097 4.253 4.350 0.000 0.000 0.192 345 E C 2.128 178.720 176.600 -0.014 0.000 0.983 345 E CA 0.929 57.318 56.400 -0.019 0.000 0.818 345 E CB -0.265 29.408 29.700 -0.044 0.000 0.758 345 E HN 0.219 nan 8.360 nan 0.000 0.467 346 T N 1.842 116.387 114.554 -0.015 0.000 2.746 346 T HA -0.076 4.274 4.350 0.000 0.000 0.267 346 T C 2.094 176.792 174.700 -0.004 0.000 1.039 346 T CA 0.843 62.935 62.100 -0.014 0.000 1.142 346 T CB -0.157 68.703 68.868 -0.014 0.000 0.866 346 T HN 0.098 nan 8.240 nan 0.000 0.444 347 L N 0.701 121.939 121.223 0.025 0.000 2.156 347 L HA -0.002 4.338 4.340 0.000 0.000 0.208 347 L C 2.815 179.700 176.870 0.025 0.000 1.095 347 L CA 0.757 55.623 54.840 0.043 0.000 0.770 347 L CB -0.574 41.547 42.059 0.104 0.000 0.914 347 L HN 0.246 nan 8.230 nan 0.000 0.439 348 S N -0.695 115.029 115.700 0.041 0.000 2.383 348 S HA -0.165 4.305 4.470 0.000 0.000 0.227 348 S C 1.991 176.650 174.600 0.098 0.000 1.026 348 S CA 1.979 60.220 58.200 0.068 0.000 0.981 348 S CB -0.123 63.110 63.200 0.055 0.000 0.818 348 S HN 0.420 nan 8.310 nan 0.000 0.472 349 T N 2.505 117.105 114.554 0.077 0.000 2.735 349 T HA 0.123 4.473 4.350 0.000 0.000 0.256 349 T C 1.780 176.508 174.700 0.047 0.000 1.042 349 T CA 1.225 63.409 62.100 0.139 0.000 1.147 349 T CB -0.489 68.448 68.868 0.115 0.000 0.865 349 T HN 0.271 nan 8.240 nan 0.000 0.421 350 L N 0.818 121.991 121.223 -0.084 0.000 2.021 350 L HA -0.213 4.127 4.340 0.000 0.000 0.215 350 L C 2.764 179.478 176.870 -0.259 0.000 1.074 350 L CA 1.575 56.270 54.840 -0.242 0.000 0.760 350 L CB -0.435 41.265 42.059 -0.600 0.000 0.889 350 L HN 0.256 nan 8.230 nan 0.000 0.433 351 E N -0.776 119.279 120.200 -0.242 0.000 2.051 351 E HA -0.280 4.071 4.350 0.000 0.000 0.192 351 E C 2.049 178.705 176.600 0.094 0.000 0.991 351 E CA 1.466 57.853 56.400 -0.023 0.000 0.799 351 E CB -0.350 29.390 29.700 0.065 0.000 0.748 351 E HN 0.439 nan 8.360 nan 0.000 0.449 352 Y N 0.266 120.529 120.300 -0.062 0.000 2.145 352 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 352 Y C 2.040 177.833 175.900 -0.179 0.000 1.145 352 Y CA 1.971 59.984 58.100 -0.144 0.000 1.148 352 Y CB -0.673 37.639 38.460 -0.246 0.000 0.981 352 Y HN 0.121 nan 8.280 nan 0.000 0.507 353 A N -0.788 122.105 122.820 0.122 0.000 1.902 353 A HA -0.255 4.065 4.320 0.000 0.000 0.217 353 A C 2.041 179.742 177.584 0.195 0.000 1.181 353 A CA 1.976 54.079 52.037 0.111 0.000 0.623 353 A CB -1.320 17.751 19.000 0.119 0.000 0.818 353 A HN 0.750 nan 8.150 nan 0.000 0.443 354 H N -0.410 118.760 119.070 0.167 0.000 2.293 354 H HA -0.060 4.496 4.556 0.000 0.000 0.300 354 H C 2.278 177.589 175.328 -0.029 0.000 1.082 354 H CA 2.086 58.168 56.048 0.056 0.000 1.308 354 H CB -0.081 29.680 29.762 -0.002 0.000 1.375 354 H HN 0.411 nan 8.280 nan 0.000 0.495 355 R N -0.159 120.349 120.500 0.013 0.000 2.127 355 R HA -0.116 4.224 4.340 0.000 0.000 0.238 355 R C 2.453 178.644 176.300 -0.181 0.000 1.134 355 R CA 0.928 56.975 56.100 -0.088 0.000 0.975 355 R CB -0.267 29.973 30.300 -0.100 0.000 0.865 355 R HN 0.414 nan 8.270 nan 0.000 0.447 356 A N 1.303 123.995 122.820 -0.214 0.000 2.015 356 A HA -0.160 4.160 4.320 0.000 0.000 0.219 356 A C 1.759 179.257 177.584 -0.143 0.000 1.163 356 A CA 1.138 53.049 52.037 -0.209 0.000 0.646 356 A CB -0.221 18.641 19.000 -0.230 0.000 0.806 356 A HN 0.206 nan 8.150 nan 0.000 0.448 357 K N 0.318 120.625 120.400 -0.155 0.000 2.228 357 K HA -0.146 4.174 4.320 0.000 0.000 0.205 357 K C 0.766 177.287 176.600 -0.131 0.000 1.045 357 K CA 1.364 57.564 56.287 -0.145 0.000 0.931 357 K CB -0.203 32.147 32.500 -0.249 0.000 0.727 357 K HN 0.502 nan 8.250 nan 0.000 0.458 358 N N 0.713 119.328 118.700 -0.142 0.000 2.449 358 N HA 0.014 4.754 4.740 0.000 0.000 0.191 358 N C 0.072 175.533 175.510 -0.082 0.000 1.161 358 N CA 0.501 53.488 53.050 -0.104 0.000 0.863 358 N CB 0.227 38.656 38.487 -0.098 0.000 0.980 358 N HN 0.170 nan 8.380 nan 0.000 0.458 359 I N 1.812 122.333 120.570 -0.082 0.000 2.371 359 I HA 0.074 4.244 4.170 0.000 0.000 0.290 359 I C -0.170 175.923 176.117 -0.040 0.000 1.028 359 I CA -0.571 60.692 61.300 -0.061 0.000 1.345 359 I CB 0.892 38.854 38.000 -0.063 0.000 1.407 359 I HN -0.099 nan 8.210 nan 0.000 0.501 360 L N 8.602 129.806 121.223 -0.030 0.000 2.313 360 L HA 0.523 4.863 4.340 0.000 0.000 0.283 360 L C -0.300 176.561 176.870 -0.014 0.000 1.013 360 L CA 0.244 55.070 54.840 -0.024 0.000 0.816 360 L CB 0.819 42.862 42.059 -0.026 0.000 1.236 360 L HN 0.816 nan 8.230 nan 0.000 0.419 361 N N 2.102 120.793 118.700 -0.015 0.000 3.383 361 N HA 0.464 5.204 4.740 0.000 0.000 0.296 361 N C -0.873 174.618 175.510 -0.032 0.000 1.501 361 N CA -0.834 52.208 53.050 -0.013 0.000 0.768 361 N CB 0.480 38.969 38.487 0.004 0.000 2.751 361 N HN 0.442 nan 8.380 nan 0.000 0.490 362 K N 0.000 120.374 120.400 -0.043 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 362 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543