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 2z8i_1_A DATA FIRST_RESID 38 DATA SEQUENCE EDVFHPVRAK QGMVASVDAT ATQVGVDILK EGGNAVDAAV AVGYALAVTH DATA SEQUENCE PQAGNLGGGG FMLIRSKNGN TTAIDFREMA PAKATRDMFL DDQGNPDSKK DATA SEQUENCE SLTSHLASGT PGTVAGFSLA LDKYGTMPLN KVVQPAFKLA RDGFIVNDAL DATA SEQUENCE ADDLKTYGSE VLPNHENSKA IFWKEGEPLK KGDTLVQANL AKSLEMIAEN DATA SEQUENCE GPDEFYKGTI AEQIAQEMQK NGGLITKEDL AAYKAVERTP ISGDYRGYQV DATA SEQUENCE YSMPPPSSGG IHIVQILNIL ENFDMKKYGF GSADAMQIMA EAEKYAYADR DATA SEQUENCE SEYLGDPDFV KVPWQALTNK AYAKSIADQI DINKAKPSSE IRPGKLAPYE 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.578 176.600 -0.036 0.000 1.382 38 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 38 E CB 0.000 29.703 29.700 0.006 0.000 0.812 39 D N 1.218 121.587 120.400 -0.053 0.000 2.255 39 D HA 0.214 4.858 4.640 0.006 0.000 0.249 39 D C 1.255 177.345 176.300 -0.350 0.000 1.078 39 D CA -0.138 53.746 54.000 -0.193 0.000 0.896 39 D CB 2.476 43.116 40.800 -0.266 0.000 1.194 39 D HN -0.215 nan 8.370 nan 0.000 0.429 40 V N 1.111 120.784 119.914 -0.401 0.000 2.825 40 V HA 0.060 4.183 4.120 0.006 0.000 0.246 40 V C 0.189 175.773 176.094 -0.850 0.000 1.068 40 V CA 0.741 62.691 62.300 -0.585 0.000 1.088 40 V CB -0.119 31.299 31.823 -0.675 0.000 0.733 40 V HN 0.351 nan 8.190 nan 0.000 0.468 41 F N -0.136 119.603 119.950 -0.352 0.000 2.444 41 F HA 0.578 5.109 4.527 0.006 0.000 0.342 41 F C 0.001 175.563 175.800 -0.396 0.000 1.121 41 F CA -0.893 56.937 58.000 -0.282 0.000 0.997 41 F CB 0.792 39.698 39.000 -0.156 0.000 1.130 41 F HN 0.084 nan 8.300 nan 0.000 0.454 42 H N 2.648 121.804 119.070 0.143 0.000 2.481 42 H HA 0.451 5.011 4.556 0.006 0.000 0.333 42 H C -1.970 173.401 175.328 0.071 0.000 1.066 42 H CA -1.681 54.414 56.048 0.078 0.000 1.209 42 H CB 0.814 30.598 29.762 0.037 0.000 1.445 42 H HN 0.426 nan 8.280 nan 0.000 0.488 43 P HA 0.125 nan 4.420 nan 0.000 0.276 43 P C -0.354 176.998 177.300 0.087 0.000 1.252 43 P CA -0.571 62.587 63.100 0.097 0.000 0.802 43 P CB 1.153 32.892 31.700 0.065 0.000 1.035 44 V N 2.170 122.119 119.914 0.058 0.000 2.686 44 V HA 0.198 4.322 4.120 0.006 0.000 0.295 44 V C 1.028 177.142 176.094 0.034 0.000 1.055 44 V CA -0.114 62.211 62.300 0.041 0.000 1.050 44 V CB 0.174 32.014 31.823 0.028 0.000 0.984 44 V HN 0.517 nan 8.190 nan 0.000 0.482 45 R N 2.389 122.905 120.500 0.026 0.000 2.670 45 R HA 0.860 5.204 4.340 0.006 0.000 0.289 45 R C -0.829 175.480 176.300 0.014 0.000 0.965 45 R CA -0.548 55.565 56.100 0.021 0.000 0.899 45 R CB 2.199 32.511 30.300 0.021 0.000 1.173 45 R HN 0.826 nan 8.270 nan 0.000 0.456 46 A N 1.379 124.207 122.820 0.013 0.000 2.594 46 A HA 0.373 4.697 4.320 0.006 0.000 0.295 46 A C -0.477 177.112 177.584 0.010 0.000 1.071 46 A CA -0.788 51.254 52.037 0.009 0.000 0.685 46 A CB 1.737 20.742 19.000 0.008 0.000 1.285 46 A HN 0.779 nan 8.150 nan 0.000 0.405 47 K N -0.038 120.367 120.400 0.007 0.000 2.348 47 K HA 0.078 4.401 4.320 0.006 0.000 0.194 47 K C 1.247 177.851 176.600 0.007 0.000 1.052 47 K CA 0.780 57.072 56.287 0.007 0.000 1.004 47 K CB 0.514 33.017 32.500 0.006 0.000 0.873 47 K HN 0.748 nan 8.250 nan 0.000 0.523 48 Q N -0.208 119.595 119.800 0.005 0.000 2.527 48 Q HA 0.169 4.513 4.340 0.006 0.000 0.194 48 Q C 0.792 176.794 176.000 0.004 0.000 0.963 48 Q CA 0.191 55.996 55.803 0.004 0.000 0.861 48 Q CB 0.536 29.276 28.738 0.003 0.000 1.051 48 Q HN 0.142 nan 8.270 nan 0.000 0.605 49 G N 0.315 109.117 108.800 0.003 0.000 2.569 49 G HA2 0.711 4.675 3.960 0.006 0.000 0.300 49 G HA3 0.711 4.675 3.960 0.006 0.000 0.300 49 G C -1.554 173.347 174.900 0.002 0.000 1.269 49 G CA -0.445 44.656 45.100 0.002 0.000 0.959 49 G HN 0.078 nan 8.290 nan 0.000 0.478 50 M N 0.673 120.273 119.600 0.001 0.000 2.471 50 M HA 0.586 5.070 4.480 0.006 0.000 0.284 50 M C -1.960 174.338 176.300 -0.002 0.000 1.203 50 M CA -0.622 54.678 55.300 0.001 0.000 0.915 50 M CB 2.414 35.016 32.600 0.005 0.000 1.734 50 M HN 0.383 nan 8.290 nan 0.000 0.485 51 V N 2.681 122.593 119.914 -0.005 0.000 2.686 51 V HA 0.909 5.032 4.120 0.006 0.000 0.306 51 V C -0.866 175.222 176.094 -0.010 0.000 1.065 51 V CA -0.664 61.631 62.300 -0.009 0.000 0.894 51 V CB 1.821 33.636 31.823 -0.014 0.000 1.004 51 V HN 0.907 nan 8.190 nan 0.000 0.424 52 A N 3.422 126.236 122.820 -0.010 0.000 2.319 52 A HA 0.950 5.273 4.320 0.006 0.000 0.310 52 A C -0.214 177.357 177.584 -0.022 0.000 1.152 52 A CA -0.114 51.915 52.037 -0.014 0.000 0.783 52 A CB 1.553 20.548 19.000 -0.009 0.000 1.184 52 A HN 1.260 nan 8.150 nan 0.000 0.474 53 S N 0.928 116.607 115.700 -0.035 0.000 2.638 53 S HA 0.442 4.915 4.470 0.006 0.000 0.274 53 S C 0.236 174.785 174.600 -0.085 0.000 1.157 53 S CA 0.102 58.269 58.200 -0.056 0.000 0.826 53 S CB 1.191 64.356 63.200 -0.058 0.000 1.139 53 S HN 1.403 nan 8.310 nan 0.000 0.474 54 V N 0.640 120.470 119.914 -0.141 0.000 3.305 54 V HA 0.159 4.283 4.120 0.006 0.000 0.269 54 V C -0.014 175.957 176.094 -0.205 0.000 1.157 54 V CA 2.008 64.190 62.300 -0.197 0.000 1.157 54 V CB -1.132 30.480 31.823 -0.352 0.000 0.772 54 V HN 0.895 nan 8.190 nan 0.000 0.498 55 D N -1.936 118.365 120.400 -0.166 0.000 2.788 55 D HA 0.572 5.215 4.640 0.006 0.000 0.247 55 D C 0.795 177.050 176.300 -0.075 0.000 1.236 55 D CA 0.330 54.259 54.000 -0.119 0.000 0.898 55 D CB 1.952 42.667 40.800 -0.142 0.000 1.401 55 D HN 0.039 nan 8.370 nan 0.000 0.549 56 A N 2.572 125.364 122.820 -0.047 0.000 1.892 56 A HA -0.203 4.121 4.320 0.006 0.000 0.218 56 A C 1.975 179.535 177.584 -0.040 0.000 1.188 56 A CA 2.269 54.287 52.037 -0.032 0.000 0.631 56 A CB -0.977 18.016 19.000 -0.012 0.000 0.822 56 A HN 0.659 nan 8.150 nan 0.000 0.447 57 T N 0.237 114.756 114.554 -0.058 0.000 2.684 57 T HA -0.071 4.282 4.350 0.006 0.000 0.267 57 T C 2.219 176.878 174.700 -0.068 0.000 1.036 57 T CA 1.882 63.940 62.100 -0.070 0.000 1.148 57 T CB -0.548 68.242 68.868 -0.130 0.000 0.863 57 T HN 0.650 nan 8.240 nan 0.000 0.436 58 A N 1.089 123.860 122.820 -0.081 0.000 1.902 58 A HA -0.134 4.190 4.320 0.006 0.000 0.217 58 A C 2.569 180.127 177.584 -0.044 0.000 1.181 58 A CA 2.121 54.122 52.037 -0.060 0.000 0.623 58 A CB -1.260 17.702 19.000 -0.063 0.000 0.818 58 A HN 0.470 nan 8.150 nan 0.000 0.443 59 T N 0.135 114.663 114.554 -0.044 0.000 2.708 59 T HA -0.180 4.174 4.350 0.006 0.000 0.266 59 T C 2.057 176.742 174.700 -0.024 0.000 1.037 59 T CA 1.805 63.886 62.100 -0.032 0.000 1.146 59 T CB -0.282 68.569 68.868 -0.030 0.000 0.865 59 T HN 0.653 nan 8.240 nan 0.000 0.435 60 Q N 0.215 120.001 119.800 -0.023 0.000 2.124 60 Q HA -0.056 4.288 4.340 0.006 0.000 0.202 60 Q C 2.522 178.514 176.000 -0.015 0.000 0.977 60 Q CA 0.985 56.778 55.803 -0.015 0.000 0.850 60 Q CB -0.362 28.369 28.738 -0.013 0.000 0.901 60 Q HN 0.341 nan 8.270 nan 0.000 0.429 61 V N 0.617 120.520 119.914 -0.019 0.000 2.295 61 V HA -0.226 3.898 4.120 0.006 0.000 0.246 61 V C 2.262 178.347 176.094 -0.016 0.000 1.049 61 V CA 2.092 64.383 62.300 -0.014 0.000 1.024 61 V CB -1.171 30.643 31.823 -0.015 0.000 0.648 61 V HN 0.547 nan 8.190 nan 0.000 0.447 62 G N -0.492 108.295 108.800 -0.021 0.000 2.422 62 G HA2 -0.199 3.765 3.960 0.006 0.000 0.218 62 G HA3 -0.199 3.765 3.960 0.006 0.000 0.218 62 G C 1.663 176.553 174.900 -0.017 0.000 1.146 62 G CA 1.204 46.290 45.100 -0.023 0.000 0.769 62 G HN 0.387 nan 8.290 nan 0.000 0.547 63 V N 1.306 121.211 119.914 -0.014 0.000 2.358 63 V HA -0.135 3.989 4.120 0.006 0.000 0.246 63 V C 2.543 178.632 176.094 -0.008 0.000 1.047 63 V CA 2.070 64.365 62.300 -0.009 0.000 1.035 63 V CB -0.354 31.464 31.823 -0.007 0.000 0.658 63 V HN 0.272 nan 8.190 nan 0.000 0.452 64 D N 0.067 120.463 120.400 -0.007 0.000 2.144 64 D HA -0.125 4.518 4.640 0.006 0.000 0.199 64 D C 2.146 178.442 176.300 -0.006 0.000 0.984 64 D CA 1.105 55.102 54.000 -0.005 0.000 0.834 64 D CB -0.142 40.656 40.800 -0.003 0.000 0.955 64 D HN 0.267 nan 8.370 nan 0.000 0.465 65 I N 0.900 121.465 120.570 -0.010 0.000 2.179 65 I HA -0.207 3.966 4.170 0.006 0.000 0.242 65 I C 2.566 178.677 176.117 -0.010 0.000 1.088 65 I CA 0.766 62.059 61.300 -0.012 0.000 1.357 65 I CB -0.970 37.020 38.000 -0.018 0.000 1.051 65 I HN 0.067 nan 8.210 nan 0.000 0.409 66 L N 0.372 121.589 121.223 -0.010 0.000 2.012 66 L HA -0.233 4.110 4.340 0.006 0.000 0.210 66 L C 2.553 179.421 176.870 -0.004 0.000 1.073 66 L CA 1.505 56.341 54.840 -0.007 0.000 0.748 66 L CB -0.631 41.424 42.059 -0.006 0.000 0.891 66 L HN 0.215 nan 8.230 nan 0.000 0.431 67 K N 0.132 120.530 120.400 -0.004 0.000 2.147 67 K HA -0.178 4.145 4.320 0.006 0.000 0.205 67 K C 1.743 178.341 176.600 -0.002 0.000 1.049 67 K CA 1.267 57.553 56.287 -0.002 0.000 0.936 67 K CB -0.079 32.420 32.500 -0.002 0.000 0.722 67 K HN 0.422 nan 8.250 nan 0.000 0.446 68 E N -0.705 119.493 120.200 -0.003 0.000 2.482 68 E HA -0.021 4.333 4.350 0.006 0.000 0.196 68 E C 0.905 177.503 176.600 -0.003 0.000 1.047 68 E CA 0.418 56.816 56.400 -0.003 0.000 0.869 68 E CB 0.351 30.048 29.700 -0.004 0.000 0.836 68 E HN 0.510 nan 8.360 nan 0.000 0.520 69 G N 0.820 109.618 108.800 -0.003 0.000 2.184 69 G HA2 -0.200 3.764 3.960 0.006 0.000 0.206 69 G HA3 -0.200 3.764 3.960 0.006 0.000 0.206 69 G C 0.518 175.417 174.900 -0.002 0.000 0.995 69 G CA -0.424 44.675 45.100 -0.002 0.000 0.651 69 G HN 0.471 nan 8.290 nan 0.000 0.511 70 G N 0.473 109.271 108.800 -0.005 0.000 2.569 70 G HA2 0.507 4.471 3.960 0.006 0.000 0.249 70 G HA3 0.507 4.471 3.960 0.006 0.000 0.249 70 G C 0.435 175.333 174.900 -0.002 0.000 1.216 70 G CA 0.525 45.622 45.100 -0.005 0.000 0.845 70 G HN 0.949 nan 8.290 nan 0.000 0.568 71 N N -0.287 118.414 118.700 0.002 0.000 2.476 71 N HA 0.440 5.184 4.740 0.006 0.000 0.287 71 N C 1.424 176.934 175.510 -0.000 0.000 1.262 71 N CA 0.017 53.070 53.050 0.005 0.000 0.980 71 N CB 0.501 38.998 38.487 0.017 0.000 1.163 71 N HN 0.440 nan 8.380 nan 0.000 0.592 72 A N -0.300 122.520 122.820 0.000 0.000 1.940 72 A HA -0.090 4.234 4.320 0.006 0.000 0.219 72 A C 2.114 179.691 177.584 -0.011 0.000 1.176 72 A CA 1.835 53.868 52.037 -0.007 0.000 0.631 72 A CB -1.151 17.843 19.000 -0.009 0.000 0.814 72 A HN 0.429 nan 8.150 nan 0.000 0.446 73 V N 0.551 120.467 119.914 0.003 0.000 2.358 73 V HA -0.231 3.892 4.120 0.006 0.000 0.246 73 V C 2.188 178.270 176.094 -0.020 0.000 1.047 73 V CA 2.197 64.501 62.300 0.007 0.000 1.035 73 V CB -0.775 31.085 31.823 0.062 0.000 0.658 73 V HN 0.517 nan 8.190 nan 0.000 0.452 74 D N 0.671 121.064 120.400 -0.011 0.000 2.092 74 D HA -0.173 4.471 4.640 0.006 0.000 0.193 74 D C 2.244 178.514 176.300 -0.050 0.000 0.994 74 D CA 1.859 55.843 54.000 -0.027 0.000 0.828 74 D CB -0.335 40.456 40.800 -0.015 0.000 0.963 74 D HN 0.447 nan 8.370 nan 0.000 0.450 75 A N 1.143 123.938 122.820 -0.041 0.000 1.902 75 A HA -0.047 4.277 4.320 0.006 0.000 0.217 75 A C 2.339 179.877 177.584 -0.076 0.000 1.181 75 A CA 2.268 54.277 52.037 -0.047 0.000 0.623 75 A CB -0.678 18.304 19.000 -0.030 0.000 0.818 75 A HN 0.246 nan 8.150 nan 0.000 0.443 76 A N -0.571 122.198 122.820 -0.086 0.000 1.902 76 A HA -0.017 4.307 4.320 0.006 0.000 0.217 76 A C 2.217 179.625 177.584 -0.292 0.000 1.181 76 A CA 1.859 53.821 52.037 -0.125 0.000 0.623 76 A CB -0.869 18.086 19.000 -0.075 0.000 0.818 76 A HN 0.401 nan 8.150 nan 0.000 0.443 77 V N -0.297 119.415 119.914 -0.338 0.000 2.427 77 V HA -0.187 3.936 4.120 0.006 0.000 0.248 77 V C 3.025 178.941 176.094 -0.297 0.000 1.051 77 V CA 1.735 63.685 62.300 -0.584 0.000 1.048 77 V CB -1.163 30.479 31.823 -0.302 0.000 0.666 77 V HN 0.610 nan 8.190 nan 0.000 0.456 78 A N -0.135 122.607 122.820 -0.130 0.000 1.902 78 A HA -0.157 4.167 4.320 0.006 0.000 0.217 78 A C 2.392 179.963 177.584 -0.022 0.000 1.181 78 A CA 2.056 54.073 52.037 -0.034 0.000 0.623 78 A CB -0.656 18.322 19.000 -0.036 0.000 0.818 78 A HN 0.331 nan 8.150 nan 0.000 0.443 79 V N -0.126 119.743 119.914 -0.075 0.000 2.358 79 V HA -0.165 3.958 4.120 0.006 0.000 0.246 79 V C 2.804 178.876 176.094 -0.037 0.000 1.047 79 V CA 1.899 64.169 62.300 -0.049 0.000 1.035 79 V CB -1.369 30.422 31.823 -0.053 0.000 0.658 79 V HN 0.618 nan 8.190 nan 0.000 0.452 80 G N -1.666 107.047 108.800 -0.145 0.000 2.418 80 G HA2 -0.279 3.685 3.960 0.006 0.000 0.217 80 G HA3 -0.279 3.685 3.960 0.006 0.000 0.217 80 G C 1.498 176.439 174.900 0.068 0.000 1.158 80 G CA 0.879 45.949 45.100 -0.050 0.000 0.771 80 G HN 0.529 nan 8.290 nan 0.000 0.545 81 Y N 1.023 121.330 120.300 0.013 0.000 2.263 81 Y HA 0.134 4.687 4.550 0.006 0.000 0.292 81 Y C 3.100 179.039 175.900 0.065 0.000 1.130 81 Y CA 0.783 58.937 58.100 0.089 0.000 1.179 81 Y CB -0.012 38.477 38.460 0.048 0.000 0.998 81 Y HN 0.269 nan 8.280 nan 0.000 0.532 82 A N 0.070 122.988 122.820 0.163 0.000 1.877 82 A HA -0.165 4.159 4.320 0.006 0.000 0.216 82 A C 2.140 179.752 177.584 0.048 0.000 1.186 82 A CA 1.493 53.577 52.037 0.078 0.000 0.620 82 A CB -1.093 17.918 19.000 0.019 0.000 0.822 82 A HN 0.462 nan 8.150 nan 0.000 0.443 83 L N -0.590 120.665 121.223 0.053 0.000 2.187 83 L HA -0.208 4.136 4.340 0.006 0.000 0.213 83 L C 2.940 179.879 176.870 0.115 0.000 1.100 83 L CA 0.861 55.745 54.840 0.073 0.000 0.765 83 L CB -0.450 41.658 42.059 0.082 0.000 0.904 83 L HN 0.449 nan 8.230 nan 0.000 0.437 84 A N -0.851 122.037 122.820 0.113 0.000 2.125 84 A HA -0.086 4.238 4.320 0.006 0.000 0.219 84 A C 2.182 179.857 177.584 0.152 0.000 1.156 84 A CA 1.570 53.676 52.037 0.115 0.000 0.671 84 A CB -0.325 18.731 19.000 0.092 0.000 0.794 84 A HN 0.257 nan 8.150 nan 0.000 0.459 85 V N -0.994 119.006 119.914 0.143 0.000 2.690 85 V HA -0.070 4.054 4.120 0.006 0.000 0.240 85 V C 2.623 178.803 176.094 0.142 0.000 1.078 85 V CA 1.879 64.284 62.300 0.175 0.000 1.102 85 V CB -0.377 31.534 31.823 0.146 0.000 0.800 85 V HN 0.715 nan 8.190 nan 0.000 0.479 86 T N -3.011 111.484 114.554 -0.098 0.000 3.081 86 T HA -0.024 4.330 4.350 0.006 0.000 0.255 86 T C 0.885 175.602 174.700 0.028 0.000 1.113 86 T CA 0.757 62.619 62.100 -0.397 0.000 1.082 86 T CB -0.235 68.280 68.868 -0.588 0.000 0.939 86 T HN 0.547 nan 8.240 nan 0.000 0.506 87 H N 1.477 120.550 119.070 0.006 0.000 2.511 87 H HA 0.276 4.835 4.556 0.006 0.000 0.228 87 H C -2.142 173.219 175.328 0.056 0.000 1.424 87 H CA -1.750 54.321 56.048 0.038 0.000 1.321 87 H CB 1.642 31.407 29.762 0.005 0.000 1.720 87 H HN 0.121 nan 8.280 nan 0.000 0.512 88 P HA -0.168 nan 4.420 nan 0.000 0.223 88 P C 0.965 178.142 177.300 -0.205 0.000 1.144 88 P CA 0.839 63.919 63.100 -0.034 0.000 0.783 88 P CB 0.470 32.191 31.700 0.035 0.000 0.771 89 Q N 0.116 119.686 119.800 -0.384 0.000 2.096 89 Q HA -0.073 4.271 4.340 0.006 0.000 0.204 89 Q C 2.135 177.961 176.000 -0.290 0.000 0.982 89 Q CA 2.542 58.106 55.803 -0.399 0.000 0.850 89 Q CB -0.633 27.769 28.738 -0.560 0.000 0.901 89 Q HN 0.344 nan 8.270 nan 0.000 0.422 90 A N -0.889 121.776 122.820 -0.259 0.000 1.999 90 A HA 0.405 4.729 4.320 0.006 0.000 0.190 90 A C 1.119 178.738 177.584 0.057 0.000 1.737 90 A CA 0.216 52.230 52.037 -0.039 0.000 1.257 90 A CB -0.345 18.694 19.000 0.064 0.000 1.401 90 A HN 0.285 nan 8.150 nan 0.000 0.430 91 G N 1.118 110.009 108.800 0.151 0.000 2.414 91 G HA2 0.400 4.364 3.960 0.006 0.000 0.236 91 G HA3 0.400 4.364 3.960 0.006 0.000 0.236 91 G C -0.314 174.624 174.900 0.064 0.000 1.293 91 G CA 0.669 45.853 45.100 0.140 0.000 0.869 91 G HN 1.061 nan 8.290 nan 0.000 0.556 92 N N -0.500 118.219 118.700 0.032 0.000 3.046 92 N HA 0.320 5.063 4.740 0.006 0.000 0.243 92 N C -0.149 175.306 175.510 -0.091 0.000 1.452 92 N CA -0.941 52.102 53.050 -0.012 0.000 0.882 92 N CB 0.903 39.370 38.487 -0.033 0.000 1.425 92 N HN 0.228 nan 8.380 nan 0.000 0.517 93 L N -1.314 119.866 121.223 -0.072 0.000 2.803 93 L HA 0.451 4.795 4.340 0.006 0.000 0.246 93 L C 1.383 178.183 176.870 -0.116 0.000 1.100 93 L CA 0.378 55.123 54.840 -0.158 0.000 0.919 93 L CB 0.546 42.613 42.059 0.014 0.000 1.285 93 L HN 0.906 nan 8.230 nan 0.000 0.522 94 G N -0.002 108.797 108.800 -0.001 0.000 3.371 94 G HA2 0.414 4.378 3.960 0.006 0.000 0.248 94 G HA3 0.414 4.378 3.960 0.006 0.000 0.248 94 G C 0.410 175.294 174.900 -0.026 0.000 1.161 94 G CA 0.513 45.641 45.100 0.047 0.000 0.796 94 G HN 0.337 nan 8.290 nan 0.000 0.539 95 G N -0.992 107.757 108.800 -0.086 0.000 3.264 95 G HA2 0.733 4.696 3.960 0.006 0.000 0.168 95 G HA3 0.733 4.696 3.960 0.006 0.000 0.168 95 G C -0.219 174.604 174.900 -0.127 0.000 1.145 95 G CA -0.161 44.883 45.100 -0.093 0.000 0.855 95 G HN 0.723 nan 8.290 nan 0.000 0.629 96 G N -2.903 105.823 108.800 -0.123 0.000 2.600 96 G HA2 0.748 4.712 3.960 0.006 0.000 0.293 96 G HA3 0.748 4.712 3.960 0.006 0.000 0.293 96 G C -0.533 174.175 174.900 -0.321 0.000 1.408 96 G CA 0.386 45.400 45.100 -0.143 0.000 0.782 96 G HN 1.837 nan 8.290 nan 0.000 0.482 97 G N -1.894 106.351 108.800 -0.926 0.000 2.348 97 G HA2 0.608 4.572 3.960 0.006 0.000 0.296 97 G HA3 0.608 4.572 3.960 0.006 0.000 0.296 97 G C -2.102 171.380 174.900 -2.364 0.000 1.258 97 G CA -0.630 43.679 45.100 -1.319 0.000 0.868 97 G HN 0.811 nan 8.290 nan 0.000 0.488 98 F N -0.181 119.158 119.950 -1.018 0.000 2.588 98 F HA 0.816 5.347 4.527 0.006 0.000 0.310 98 F C 0.185 175.926 175.800 -0.099 0.000 1.082 98 F CA -0.726 56.925 58.000 -0.581 0.000 0.929 98 F CB 2.710 41.547 39.000 -0.272 0.000 1.254 98 F HN 0.484 nan 8.300 nan 0.000 0.455 99 M N 3.639 123.435 119.600 0.328 0.000 2.327 99 M HA 0.621 5.105 4.480 0.006 0.000 0.298 99 M C -2.223 174.183 176.300 0.176 0.000 1.065 99 M CA -1.020 54.472 55.300 0.320 0.000 0.916 99 M CB 2.003 34.864 32.600 0.436 0.000 1.630 99 M HN 0.642 nan 8.290 nan 0.000 0.442 100 L N 6.101 127.385 121.223 0.102 0.000 2.313 100 L HA 0.672 5.016 4.340 0.006 0.000 0.283 100 L C -1.749 175.109 176.870 -0.019 0.000 1.013 100 L CA -0.201 54.656 54.840 0.028 0.000 0.816 100 L CB 1.480 43.552 42.059 0.022 0.000 1.236 100 L HN 0.676 nan 8.230 nan 0.000 0.419 101 I N 5.029 125.542 120.570 -0.095 0.000 2.436 101 I HA 0.552 4.725 4.170 0.006 0.000 0.289 101 I C -0.318 175.678 176.117 -0.201 0.000 1.010 101 I CA -0.372 60.829 61.300 -0.166 0.000 1.098 101 I CB 1.769 39.580 38.000 -0.315 0.000 1.266 101 I HN 0.520 nan 8.210 nan 0.000 0.434 102 R N 4.115 124.520 120.500 -0.159 0.000 2.435 102 R HA 0.621 4.964 4.340 0.006 0.000 0.308 102 R C -0.897 175.333 176.300 -0.117 0.000 0.975 102 R CA -0.281 55.720 56.100 -0.165 0.000 0.867 102 R CB 1.309 31.512 30.300 -0.162 0.000 1.171 102 R HN 0.759 nan 8.270 nan 0.000 0.470 103 S N 2.604 118.239 115.700 -0.110 0.000 2.593 103 S HA 0.024 4.498 4.470 0.006 0.000 0.269 103 S C 1.096 175.671 174.600 -0.040 0.000 1.334 103 S CA -0.570 57.597 58.200 -0.054 0.000 1.015 103 S CB 1.193 64.381 63.200 -0.020 0.000 0.912 103 S HN 0.693 nan 8.310 nan 0.000 0.541 104 K N 1.539 121.928 120.400 -0.018 0.000 2.281 104 K HA -0.156 4.168 4.320 0.006 0.000 0.203 104 K C 0.919 177.512 176.600 -0.012 0.000 1.046 104 K CA 1.536 57.816 56.287 -0.013 0.000 0.938 104 K CB -0.436 32.062 32.500 -0.002 0.000 0.737 104 K HN 0.591 nan 8.250 nan 0.000 0.458 105 N N 0.399 119.092 118.700 -0.012 0.000 2.336 105 N HA 0.014 4.758 4.740 0.006 0.000 0.189 105 N C 1.073 176.570 175.510 -0.021 0.000 1.113 105 N CA 0.844 53.889 53.050 -0.009 0.000 0.858 105 N CB 0.628 39.116 38.487 0.003 0.000 0.970 105 N HN 0.462 nan 8.380 nan 0.000 0.471 106 G N 0.617 109.392 108.800 -0.043 0.000 2.234 106 G HA2 -0.315 3.648 3.960 0.006 0.000 0.235 106 G HA3 -0.315 3.648 3.960 0.006 0.000 0.235 106 G C -0.131 174.704 174.900 -0.109 0.000 0.997 106 G CA 0.066 45.124 45.100 -0.070 0.000 0.623 106 G HN 0.658 nan 8.290 nan 0.000 0.514 107 N N 1.417 120.071 118.700 -0.078 0.000 2.414 107 N HA 0.305 5.049 4.740 0.006 0.000 0.268 107 N C -0.550 174.865 175.510 -0.160 0.000 1.286 107 N CA 0.962 53.962 53.050 -0.082 0.000 0.896 107 N CB 0.196 38.671 38.487 -0.019 0.000 1.093 107 N HN 0.196 nan 8.380 nan 0.000 0.480 108 T N 2.544 116.971 114.554 -0.210 0.000 2.792 108 T HA 0.327 4.681 4.350 0.006 0.000 0.280 108 T C -0.267 174.322 174.700 -0.184 0.000 0.990 108 T CA -0.485 61.443 62.100 -0.286 0.000 0.960 108 T CB 1.810 70.322 68.868 -0.594 0.000 0.939 108 T HN 0.448 nan 8.240 nan 0.000 0.439 109 T N 1.082 115.532 114.554 -0.174 0.000 2.864 109 T HA 0.749 5.103 4.350 0.006 0.000 0.299 109 T C -1.671 172.986 174.700 -0.071 0.000 1.166 109 T CA -0.510 61.528 62.100 -0.104 0.000 1.007 109 T CB 1.390 70.198 68.868 -0.100 0.000 1.219 109 T HN 0.789 nan 8.240 nan 0.000 0.506 110 A N 2.920 125.734 122.820 -0.011 0.000 2.355 110 A HA 0.784 5.108 4.320 0.006 0.000 0.317 110 A C -1.031 176.616 177.584 0.105 0.000 1.094 110 A CA -0.665 51.394 52.037 0.037 0.000 0.764 110 A CB 0.790 19.799 19.000 0.015 0.000 1.230 110 A HN 0.656 nan 8.150 nan 0.000 0.448 111 I N 2.685 123.364 120.570 0.183 0.000 2.355 111 I HA 0.237 4.411 4.170 0.006 0.000 0.288 111 I C -0.636 175.670 176.117 0.316 0.000 0.999 111 I CA -0.445 61.013 61.300 0.262 0.000 1.163 111 I CB 1.269 39.473 38.000 0.340 0.000 1.316 111 I HN 0.713 nan 8.210 nan 0.000 0.454 112 D N 7.501 128.054 120.400 0.255 0.000 2.380 112 D HA 0.221 4.865 4.640 0.006 0.000 0.230 112 D C -0.277 176.086 176.300 0.104 0.000 1.154 112 D CA -0.351 53.762 54.000 0.189 0.000 0.859 112 D CB 0.245 41.184 40.800 0.232 0.000 1.045 112 D HN 0.347 nan 8.370 nan 0.000 0.495 113 F N 2.038 121.881 119.950 -0.177 0.000 2.761 113 F HA 0.475 5.005 4.527 0.006 0.000 0.367 113 F C 0.123 175.796 175.800 -0.211 0.000 1.386 113 F CA -1.380 56.566 58.000 -0.091 0.000 1.177 113 F CB -0.134 38.797 39.000 -0.114 0.000 1.092 113 F HN 0.022 nan 8.300 nan 0.000 0.517 114 R N 1.803 122.098 120.500 -0.341 0.000 2.539 114 R HA 0.277 4.621 4.340 0.006 0.000 0.275 114 R C -0.171 176.140 176.300 0.019 0.000 1.077 114 R CA -0.121 55.768 56.100 -0.352 0.000 1.097 114 R CB 0.421 30.535 30.300 -0.310 0.000 1.018 114 R HN 0.431 nan 8.270 nan 0.000 0.483 115 E N 2.651 122.834 120.200 -0.027 0.000 2.418 115 E HA 0.055 4.409 4.350 0.006 0.000 0.261 115 E C -0.320 176.383 176.600 0.171 0.000 1.070 115 E CA 0.681 57.114 56.400 0.055 0.000 0.931 115 E CB 0.469 30.160 29.700 -0.014 0.000 0.954 115 E HN 0.463 nan 8.360 nan 0.000 0.439 116 M N 1.872 121.635 119.600 0.272 0.000 2.268 116 M HA 0.404 4.888 4.480 0.006 0.000 0.344 116 M C -0.322 176.060 176.300 0.137 0.000 1.106 116 M CA -0.789 54.640 55.300 0.215 0.000 1.010 116 M CB 1.832 34.610 32.600 0.296 0.000 1.649 116 M HN 0.580 nan 8.290 nan 0.000 0.443 117 A N 4.542 127.404 122.820 0.069 0.000 2.483 117 A HA 0.456 4.780 4.320 0.006 0.000 0.238 117 A C -2.418 175.210 177.584 0.073 0.000 1.070 117 A CA -0.956 51.115 52.037 0.057 0.000 0.770 117 A CB -0.750 18.257 19.000 0.012 0.000 1.008 117 A HN 0.471 nan 8.150 nan 0.000 0.497 118 P HA 0.154 nan 4.420 nan 0.000 0.269 118 P C 0.799 178.133 177.300 0.058 0.000 1.217 118 P CA 0.658 63.799 63.100 0.068 0.000 0.783 118 P CB 0.593 32.324 31.700 0.051 0.000 0.898 119 A N 2.405 125.264 122.820 0.065 0.000 2.070 119 A HA -0.179 4.145 4.320 0.006 0.000 0.220 119 A C 1.560 179.167 177.584 0.038 0.000 1.159 119 A CA 1.591 53.664 52.037 0.061 0.000 0.656 119 A CB -0.755 18.282 19.000 0.061 0.000 0.800 119 A HN 0.475 nan 8.150 nan 0.000 0.453 120 K N 0.007 120.421 120.400 0.024 0.000 2.444 120 K HA 0.374 4.697 4.320 0.006 0.000 0.193 120 K C 0.602 177.190 176.600 -0.021 0.000 1.024 120 K CA 0.427 56.717 56.287 0.004 0.000 1.077 120 K CB 0.112 32.612 32.500 0.002 0.000 0.833 120 K HN 0.436 nan 8.250 nan 0.000 0.517 121 A N 1.244 124.051 122.820 -0.022 0.000 2.445 121 A HA 0.305 4.628 4.320 0.006 0.000 0.242 121 A C 0.346 177.889 177.584 -0.069 0.000 1.075 121 A CA 0.025 52.021 52.037 -0.067 0.000 0.777 121 A CB 0.062 19.033 19.000 -0.048 0.000 1.013 121 A HN 0.293 nan 8.150 nan 0.000 0.493 122 T N -1.040 113.442 114.554 -0.120 0.000 2.906 122 T HA 0.485 4.839 4.350 0.006 0.000 0.295 122 T C 0.916 175.553 174.700 -0.106 0.000 1.061 122 T CA -0.658 61.389 62.100 -0.088 0.000 1.000 122 T CB 1.486 70.308 68.868 -0.076 0.000 1.103 122 T HN 0.708 nan 8.240 nan 0.000 0.486 123 R N 0.339 120.808 120.500 -0.052 0.000 2.113 123 R HA -0.171 4.172 4.340 0.006 0.000 0.244 123 R C 0.214 176.492 176.300 -0.037 0.000 1.142 123 R CA 2.245 58.327 56.100 -0.029 0.000 0.953 123 R CB -0.364 29.934 30.300 -0.004 0.000 0.860 123 R HN 0.669 nan 8.270 nan 0.000 0.438 124 D N -0.072 120.297 120.400 -0.053 0.000 2.388 124 D HA 0.007 4.650 4.640 0.006 0.000 0.221 124 D C 1.397 177.637 176.300 -0.101 0.000 1.133 124 D CA 0.131 54.106 54.000 -0.042 0.000 0.831 124 D CB 0.229 41.018 40.800 -0.019 0.000 0.962 124 D HN 0.477 nan 8.370 nan 0.000 0.502 125 M N -1.849 117.608 119.600 -0.240 0.000 2.346 125 M HA -0.078 4.406 4.480 0.006 0.000 0.263 125 M C 0.453 176.507 176.300 -0.411 0.000 1.064 125 M CA 1.454 56.521 55.300 -0.389 0.000 1.083 125 M CB -0.386 31.852 32.600 -0.604 0.000 1.399 125 M HN -0.170 nan 8.290 nan 0.000 0.435 126 F N 1.356 121.310 119.950 0.006 0.000 2.664 126 F HA 0.473 5.003 4.527 0.006 0.000 0.303 126 F C 0.458 176.261 175.800 0.006 0.000 1.092 126 F CA -0.666 57.337 58.000 0.006 0.000 1.305 126 F CB -0.227 38.775 39.000 0.004 0.000 1.054 126 F HN 0.015 nan 8.300 nan 0.000 0.565 127 L N 0.935 122.228 121.223 0.117 0.000 2.375 127 L HA 0.279 4.623 4.340 0.006 0.000 0.271 127 L C 0.152 177.056 176.870 0.056 0.000 1.107 127 L CA -0.935 53.953 54.840 0.079 0.000 0.806 127 L CB 0.623 42.710 42.059 0.046 0.000 1.146 127 L HN 0.065 nan 8.230 nan 0.000 0.447 128 D N -0.374 120.054 120.400 0.048 0.000 2.451 128 D HA 0.036 4.680 4.640 0.006 0.000 0.259 128 D C 0.424 176.738 176.300 0.023 0.000 1.201 128 D CA -0.590 53.432 54.000 0.036 0.000 1.028 128 D CB 0.534 41.353 40.800 0.033 0.000 1.095 128 D HN 0.365 nan 8.370 nan 0.000 0.539 129 D N -0.917 119.494 120.400 0.018 0.000 2.265 129 D HA -0.138 4.506 4.640 0.006 0.000 0.208 129 D C 1.468 177.775 176.300 0.012 0.000 0.977 129 D CA 1.006 55.013 54.000 0.012 0.000 0.871 129 D CB 0.063 40.869 40.800 0.010 0.000 0.925 129 D HN 0.357 nan 8.370 nan 0.000 0.485 130 Q N -0.806 119.002 119.800 0.014 0.000 2.424 130 Q HA 0.172 4.516 4.340 0.006 0.000 0.204 130 Q C 1.539 177.547 176.000 0.013 0.000 0.933 130 Q CA 0.712 56.522 55.803 0.012 0.000 0.929 130 Q CB 0.761 29.506 28.738 0.011 0.000 1.037 130 Q HN 0.358 nan 8.270 nan 0.000 0.511 131 G N 1.258 110.069 108.800 0.017 0.000 2.144 131 G HA2 -0.174 3.789 3.960 0.006 0.000 0.218 131 G HA3 -0.174 3.789 3.960 0.006 0.000 0.218 131 G C -0.117 174.798 174.900 0.025 0.000 0.988 131 G CA -0.290 44.822 45.100 0.019 0.000 0.659 131 G HN 0.234 nan 8.290 nan 0.000 0.522 132 N N 1.322 120.038 118.700 0.026 0.000 2.430 132 N HA 0.486 5.230 4.740 0.006 0.000 0.292 132 N C -2.874 172.661 175.510 0.041 0.000 1.051 132 N CA -1.337 51.730 53.050 0.028 0.000 0.917 132 N CB 1.794 40.292 38.487 0.020 0.000 1.164 132 N HN -0.003 nan 8.380 nan 0.000 0.484 133 P HA -0.020 nan 4.420 nan 0.000 0.266 133 P C -0.530 176.800 177.300 0.050 0.000 1.195 133 P CA 0.321 63.461 63.100 0.066 0.000 0.768 133 P CB 0.539 32.269 31.700 0.050 0.000 0.838 134 D N 1.362 121.804 120.400 0.070 0.000 2.461 134 D HA 0.083 4.727 4.640 0.006 0.000 0.240 134 D C 0.904 177.214 176.300 0.016 0.000 1.094 134 D CA -0.318 53.711 54.000 0.048 0.000 0.868 134 D CB 0.614 41.456 40.800 0.070 0.000 1.062 134 D HN 0.182 nan 8.370 nan 0.000 0.530 135 S N 3.799 119.488 115.700 -0.019 0.000 2.440 135 S HA -0.213 4.261 4.470 0.006 0.000 0.238 135 S C 1.744 176.310 174.600 -0.056 0.000 1.010 135 S CA 0.564 58.726 58.200 -0.063 0.000 0.972 135 S CB -0.058 63.111 63.200 -0.051 0.000 0.774 135 S HN 0.472 nan 8.310 nan 0.000 0.501 136 K N 2.224 122.616 120.400 -0.013 0.000 2.057 136 K HA -0.102 4.222 4.320 0.006 0.000 0.207 136 K C 1.719 178.329 176.600 0.016 0.000 1.049 136 K CA 1.558 57.847 56.287 0.003 0.000 0.931 136 K CB -0.402 32.112 32.500 0.022 0.000 0.714 136 K HN 0.499 nan 8.250 nan 0.000 0.440 137 K N 0.756 121.187 120.400 0.051 0.000 2.097 137 K HA -0.066 4.258 4.320 0.006 0.000 0.206 137 K C 2.084 178.719 176.600 0.059 0.000 1.049 137 K CA 1.762 58.135 56.287 0.144 0.000 0.933 137 K CB -0.117 32.560 32.500 0.295 0.000 0.717 137 K HN 0.331 nan 8.250 nan 0.000 0.442 138 S N -0.136 115.398 115.700 -0.276 0.000 2.575 138 S HA 0.146 4.620 4.470 0.006 0.000 0.215 138 S C 1.569 175.972 174.600 -0.329 0.000 0.966 138 S CA 0.067 57.848 58.200 -0.699 0.000 0.911 138 S CB 0.082 62.572 63.200 -1.184 0.000 0.780 138 S HN 0.156 nan 8.310 nan 0.000 0.514 139 L N 0.661 121.782 121.223 -0.170 0.000 2.730 139 L HA 0.234 4.578 4.340 0.006 0.000 0.236 139 L C 2.046 178.879 176.870 -0.063 0.000 1.061 139 L CA 0.907 55.680 54.840 -0.112 0.000 0.898 139 L CB 0.339 42.342 42.059 -0.092 0.000 1.270 139 L HN 0.488 nan 8.230 nan 0.000 0.500 140 T N -4.305 110.232 114.554 -0.029 0.000 3.004 140 T HA 0.152 4.506 4.350 0.006 0.000 0.266 140 T C 0.780 175.499 174.700 0.032 0.000 0.986 140 T CA 0.204 62.306 62.100 0.003 0.000 0.902 140 T CB 0.198 69.083 68.868 0.028 0.000 1.118 140 T HN 0.143 nan 8.240 nan 0.000 0.522 141 S N 0.456 116.187 115.700 0.052 0.000 2.693 141 S HA 0.370 4.843 4.470 0.006 0.000 0.276 141 S C 0.657 175.308 174.600 0.085 0.000 1.192 141 S CA -0.374 57.898 58.200 0.120 0.000 0.994 141 S CB 0.707 63.999 63.200 0.153 0.000 1.012 141 S HN 0.259 nan 8.310 nan 0.000 0.550 142 H N 0.272 119.370 119.070 0.046 0.000 2.545 142 H HA 0.209 4.768 4.556 0.006 0.000 0.282 142 H C 1.206 176.568 175.328 0.057 0.000 1.020 142 H CA 1.162 57.225 56.048 0.026 0.000 1.243 142 H CB -0.448 29.324 29.762 0.016 0.000 1.377 142 H HN 0.427 nan 8.280 nan 0.000 0.581 143 L N -0.604 120.743 121.223 0.208 0.000 2.478 143 L HA 0.065 4.409 4.340 0.006 0.000 0.223 143 L C 2.220 179.277 176.870 0.310 0.000 1.140 143 L CA 0.461 55.435 54.840 0.224 0.000 0.842 143 L CB -0.126 42.075 42.059 0.236 0.000 0.953 143 L HN 0.284 nan 8.230 nan 0.000 0.452 144 A N -0.883 122.050 122.820 0.188 0.000 2.167 144 A HA 0.046 4.370 4.320 0.006 0.000 0.214 144 A C 1.213 178.833 177.584 0.059 0.000 1.151 144 A CA 0.294 52.383 52.037 0.087 0.000 0.735 144 A CB -0.128 18.851 19.000 -0.034 0.000 0.802 144 A HN 0.295 nan 8.150 nan 0.000 0.467 145 S N -0.222 115.515 115.700 0.061 0.000 2.554 145 S HA 0.548 5.022 4.470 0.006 0.000 0.278 145 S C 0.408 175.044 174.600 0.059 0.000 1.242 145 S CA -0.173 58.045 58.200 0.031 0.000 1.051 145 S CB 1.534 64.734 63.200 -0.000 0.000 0.986 145 S HN 0.551 nan 8.310 nan 0.000 0.502 146 G N 0.824 109.648 108.800 0.039 0.000 2.471 146 G HA2 0.508 4.472 3.960 0.006 0.000 0.332 146 G HA3 0.508 4.472 3.960 0.006 0.000 0.332 146 G C -0.577 174.347 174.900 0.041 0.000 1.176 146 G CA -0.678 44.453 45.100 0.052 0.000 0.949 146 G HN 0.567 nan 8.290 nan 0.000 0.488 147 T N 3.136 117.733 114.554 0.071 0.000 2.829 147 T HA 0.243 4.597 4.350 0.006 0.000 0.293 147 T C -2.176 172.483 174.700 -0.068 0.000 0.970 147 T CA -0.178 61.964 62.100 0.069 0.000 1.168 147 T CB 0.914 69.888 68.868 0.177 0.000 0.911 147 T HN 0.185 nan 8.240 nan 0.000 0.535 148 P HA 0.168 nan 4.420 nan 0.000 0.265 148 P C 0.773 177.795 177.300 -0.463 0.000 1.193 148 P CA 0.090 63.102 63.100 -0.147 0.000 0.765 148 P CB 0.491 32.236 31.700 0.075 0.000 0.823 149 G N 1.434 109.941 108.800 -0.489 0.000 2.944 149 G HA2 -0.049 3.914 3.960 0.006 0.000 0.223 149 G HA3 -0.049 3.914 3.960 0.006 0.000 0.223 149 G C 1.186 175.953 174.900 -0.221 0.000 1.071 149 G CA 0.149 44.932 45.100 -0.529 0.000 0.806 149 G HN 0.342 nan 8.290 nan 0.000 0.538 150 T N 1.523 115.875 114.554 -0.337 0.000 2.624 150 T HA -0.198 4.156 4.350 0.006 0.000 0.268 150 T C 2.541 176.665 174.700 -0.960 0.000 1.041 150 T CA 1.767 63.411 62.100 -0.759 0.000 1.159 150 T CB -0.318 68.133 68.868 -0.695 0.000 0.863 150 T HN 0.039 nan 8.240 nan 0.000 0.434 151 V N 1.572 121.073 119.914 -0.688 0.000 2.332 151 V HA -0.197 3.927 4.120 0.006 0.000 0.248 151 V C 2.853 178.888 176.094 -0.097 0.000 1.055 151 V CA 1.741 63.811 62.300 -0.385 0.000 1.038 151 V CB -1.249 30.278 31.823 -0.493 0.000 0.651 151 V HN 0.568 nan 8.190 nan 0.000 0.450 152 A N 0.471 123.306 122.820 0.026 0.000 1.877 152 A HA -0.109 4.214 4.320 0.006 0.000 0.216 152 A C 2.430 179.977 177.584 -0.061 0.000 1.186 152 A CA 2.044 54.093 52.037 0.020 0.000 0.620 152 A CB -1.254 17.753 19.000 0.013 0.000 0.822 152 A HN 0.530 nan 8.150 nan 0.000 0.443 153 G N -1.294 107.350 108.800 -0.260 0.000 2.418 153 G HA2 -0.119 3.845 3.960 0.006 0.000 0.217 153 G HA3 -0.119 3.845 3.960 0.006 0.000 0.217 153 G C 1.312 176.037 174.900 -0.293 0.000 1.158 153 G CA 1.039 45.895 45.100 -0.408 0.000 0.771 153 G HN 0.362 nan 8.290 nan 0.000 0.545 154 F N 1.722 121.386 119.950 -0.477 0.000 2.171 154 F HA 0.018 4.548 4.527 0.006 0.000 0.300 154 F C 3.003 178.768 175.800 -0.059 0.000 1.090 154 F CA 0.852 58.704 58.000 -0.248 0.000 1.293 154 F CB -0.814 38.066 39.000 -0.200 0.000 1.013 154 F HN 0.106 nan 8.300 nan 0.000 0.486 155 S N 0.195 115.993 115.700 0.163 0.000 2.387 155 S HA -0.096 4.378 4.470 0.006 0.000 0.226 155 S C 2.236 176.888 174.600 0.087 0.000 1.026 155 S CA 0.505 58.780 58.200 0.125 0.000 0.972 155 S CB -0.488 62.782 63.200 0.117 0.000 0.814 155 S HN 0.353 nan 8.310 nan 0.000 0.477 156 L N 1.176 122.442 121.223 0.073 0.000 2.012 156 L HA -0.163 4.181 4.340 0.006 0.000 0.210 156 L C 2.417 179.357 176.870 0.116 0.000 1.073 156 L CA 1.605 56.489 54.840 0.074 0.000 0.748 156 L CB -0.537 41.569 42.059 0.078 0.000 0.891 156 L HN 0.348 nan 8.230 nan 0.000 0.431 157 A N -0.394 122.522 122.820 0.159 0.000 1.873 157 A HA -0.212 4.112 4.320 0.006 0.000 0.215 157 A C 2.136 179.830 177.584 0.185 0.000 1.186 157 A CA 1.684 53.862 52.037 0.235 0.000 0.616 157 A CB -0.850 18.276 19.000 0.210 0.000 0.823 157 A HN 0.456 nan 8.150 nan 0.000 0.442 158 L N 0.173 121.467 121.223 0.118 0.000 2.046 158 L HA -0.176 4.168 4.340 0.006 0.000 0.208 158 L C 1.620 178.518 176.870 0.046 0.000 1.077 158 L CA 2.487 57.372 54.840 0.075 0.000 0.747 158 L CB -0.578 41.517 42.059 0.060 0.000 0.896 158 L HN 0.348 nan 8.230 nan 0.000 0.432 159 D N -0.632 119.787 120.400 0.032 0.000 2.144 159 D HA -0.204 4.440 4.640 0.006 0.000 0.200 159 D C 2.091 178.354 176.300 -0.061 0.000 0.978 159 D CA 1.359 55.355 54.000 -0.007 0.000 0.833 159 D CB -0.008 40.790 40.800 -0.004 0.000 0.961 159 D HN 0.408 nan 8.370 nan 0.000 0.470 160 K N -0.978 119.358 120.400 -0.108 0.000 2.202 160 K HA -0.021 4.303 4.320 0.006 0.000 0.201 160 K C 0.927 177.242 176.600 -0.475 0.000 1.051 160 K CA 0.449 56.535 56.287 -0.334 0.000 0.977 160 K CB 0.281 32.481 32.500 -0.500 0.000 0.792 160 K HN 0.092 nan 8.250 nan 0.000 0.469 161 Y N -0.512 119.796 120.300 0.014 0.000 2.453 161 Y HA 0.335 4.888 4.550 0.005 0.000 0.247 161 Y C 0.974 176.876 175.900 0.003 0.000 1.124 161 Y CA -0.329 57.776 58.100 0.009 0.000 1.243 161 Y CB 1.005 39.474 38.460 0.014 0.000 1.213 161 Y HN 0.021 nan 8.280 nan 0.000 0.523 162 G N -0.275 108.591 108.800 0.109 0.000 2.568 162 G HA2 0.412 4.376 3.960 0.006 0.000 0.293 162 G HA3 0.412 4.376 3.960 0.006 0.000 0.293 162 G C 0.742 175.660 174.900 0.029 0.000 1.347 162 G CA 0.258 45.396 45.100 0.063 0.000 1.039 162 G HN 0.141 nan 8.290 nan 0.000 0.523 163 T N -3.768 110.796 114.554 0.016 0.000 2.992 163 T HA 0.306 4.659 4.350 0.006 0.000 0.255 163 T C 0.849 175.547 174.700 -0.003 0.000 0.938 163 T CA -0.094 62.008 62.100 0.005 0.000 0.895 163 T CB -0.004 68.868 68.868 0.006 0.000 1.221 163 T HN 0.264 nan 8.240 nan 0.000 0.512 164 M N 3.044 122.640 119.600 -0.005 0.000 2.409 164 M HA 0.509 4.992 4.480 0.006 0.000 0.329 164 M C -2.464 173.826 176.300 -0.017 0.000 1.180 164 M CA -2.329 52.963 55.300 -0.013 0.000 1.053 164 M CB 1.153 33.742 32.600 -0.019 0.000 1.586 164 M HN -0.033 nan 8.290 nan 0.000 0.461 165 P HA 0.061 nan 4.420 nan 0.000 0.277 165 P C 0.315 177.590 177.300 -0.042 0.000 1.240 165 P CA -0.437 62.647 63.100 -0.027 0.000 0.798 165 P CB 1.012 32.695 31.700 -0.029 0.000 0.979 166 L N 3.260 124.458 121.223 -0.042 0.000 2.043 166 L HA -0.281 4.063 4.340 0.006 0.000 0.212 166 L C 2.070 178.863 176.870 -0.128 0.000 1.075 166 L CA 2.626 57.422 54.840 -0.073 0.000 0.752 166 L CB -1.589 40.441 42.059 -0.048 0.000 0.891 166 L HN 0.491 nan 8.230 nan 0.000 0.432 167 N N -0.622 118.015 118.700 -0.105 0.000 2.149 167 N HA -0.294 4.450 4.740 0.006 0.000 0.188 167 N C 1.754 177.200 175.510 -0.107 0.000 1.019 167 N CA 1.716 54.694 53.050 -0.121 0.000 0.857 167 N CB -0.564 37.865 38.487 -0.097 0.000 0.997 167 N HN 0.325 nan 8.380 nan 0.000 0.426 168 K N 0.740 121.093 120.400 -0.078 0.000 2.097 168 K HA -0.021 4.303 4.320 0.006 0.000 0.205 168 K C 1.668 178.230 176.600 -0.062 0.000 1.050 168 K CA 1.354 57.607 56.287 -0.056 0.000 0.938 168 K CB -0.292 32.184 32.500 -0.039 0.000 0.718 168 K HN 0.304 nan 8.250 nan 0.000 0.442 169 V N -2.351 117.510 119.914 -0.088 0.000 3.306 169 V HA 0.053 4.177 4.120 0.006 0.000 0.264 169 V C 1.733 177.742 176.094 -0.141 0.000 1.149 169 V CA 0.842 63.089 62.300 -0.090 0.000 1.143 169 V CB 0.157 31.933 31.823 -0.078 0.000 0.767 169 V HN 0.032 nan 8.190 nan 0.000 0.476 170 V N 0.026 119.797 119.914 -0.238 0.000 2.992 170 V HA -0.072 4.052 4.120 0.006 0.000 0.250 170 V C 2.541 178.588 176.094 -0.078 0.000 1.090 170 V CA 1.504 63.602 62.300 -0.335 0.000 1.101 170 V CB 0.164 31.674 31.823 -0.522 0.000 0.743 170 V HN 0.583 nan 8.190 nan 0.000 0.468 171 Q N 1.189 120.969 119.800 -0.033 0.000 2.096 171 Q HA -0.207 4.136 4.340 0.006 0.000 0.208 171 Q C -0.212 175.869 176.000 0.134 0.000 0.993 171 Q CA 2.691 58.543 55.803 0.082 0.000 0.862 171 Q CB -1.528 27.237 28.738 0.044 0.000 0.915 171 Q HN 0.425 nan 8.270 nan 0.000 0.416 172 P HA -0.154 nan 4.420 nan 0.000 0.215 172 P C 0.731 178.076 177.300 0.074 0.000 1.153 172 P CA 2.206 65.341 63.100 0.059 0.000 0.853 172 P CB -0.364 31.354 31.700 0.030 0.000 0.788 173 A N -1.063 121.817 122.820 0.101 0.000 1.902 173 A HA -0.214 4.110 4.320 0.006 0.000 0.217 173 A C 2.115 179.791 177.584 0.153 0.000 1.181 173 A CA 1.433 53.550 52.037 0.133 0.000 0.623 173 A CB -1.864 17.261 19.000 0.208 0.000 0.818 173 A HN 0.153 nan 8.150 nan 0.000 0.443 174 F N 1.020 120.992 119.950 0.037 0.000 2.095 174 F HA -0.190 4.341 4.527 0.006 0.000 0.298 174 F C 2.086 177.914 175.800 0.047 0.000 1.104 174 F CA 2.219 60.241 58.000 0.037 0.000 1.232 174 F CB -0.293 38.710 39.000 0.005 0.000 0.987 174 F HN 0.151 nan 8.300 nan 0.000 0.475 175 K N 0.238 120.539 120.400 -0.164 0.000 2.057 175 K HA -0.140 4.183 4.320 0.006 0.000 0.207 175 K C 2.161 178.672 176.600 -0.147 0.000 1.049 175 K CA 1.759 57.901 56.287 -0.242 0.000 0.931 175 K CB -0.469 32.002 32.500 -0.048 0.000 0.714 175 K HN 0.351 nan 8.250 nan 0.000 0.440 176 L N 0.483 121.688 121.223 -0.030 0.000 2.083 176 L HA -0.196 4.148 4.340 0.006 0.000 0.209 176 L C 2.557 179.494 176.870 0.112 0.000 1.083 176 L CA 1.143 56.025 54.840 0.071 0.000 0.752 176 L CB -0.493 41.602 42.059 0.060 0.000 0.899 176 L HN 0.221 nan 8.230 nan 0.000 0.433 177 A N -0.274 122.564 122.820 0.030 0.000 1.897 177 A HA -0.184 4.140 4.320 0.006 0.000 0.215 177 A C 2.448 179.984 177.584 -0.079 0.000 1.181 177 A CA 1.330 53.387 52.037 0.033 0.000 0.620 177 A CB -0.440 18.594 19.000 0.056 0.000 0.821 177 A HN 0.305 nan 8.150 nan 0.000 0.443 178 R N -0.398 119.947 120.500 -0.258 0.000 2.062 178 R HA -0.120 4.224 4.340 0.006 0.000 0.229 178 R C 0.896 177.098 176.300 -0.163 0.000 1.128 178 R CA 1.788 57.715 56.100 -0.290 0.000 0.960 178 R CB -0.200 29.737 30.300 -0.604 0.000 0.855 178 R HN 0.411 nan 8.270 nan 0.000 0.432 179 D N -0.699 119.618 120.400 -0.138 0.000 2.333 179 D HA 0.141 4.784 4.640 0.006 0.000 0.208 179 D C 0.795 177.076 176.300 -0.031 0.000 0.984 179 D CA 1.060 55.017 54.000 -0.071 0.000 0.873 179 D CB 0.495 41.262 40.800 -0.054 0.000 0.935 179 D HN 0.487 nan 8.370 nan 0.000 0.521 180 G N 0.917 109.720 108.800 0.004 0.000 2.795 180 G HA2 -0.020 3.944 3.960 0.006 0.000 0.664 180 G HA3 -0.020 3.944 3.960 0.006 0.000 0.664 180 G C -0.554 174.419 174.900 0.122 0.000 1.381 180 G CA -0.415 44.687 45.100 0.004 0.000 0.853 180 G HN 0.275 nan 8.290 nan 0.000 0.545 181 F N -2.146 117.804 119.950 0.000 0.000 2.645 181 F HA 0.785 5.316 4.527 0.007 0.000 0.310 181 F C -0.454 175.357 175.800 0.017 0.000 1.102 181 F CA -1.949 56.057 58.000 0.011 0.000 0.952 181 F CB 0.758 39.773 39.000 0.024 0.000 1.326 181 F HN 0.508 nan 8.300 nan 0.000 0.456 182 I N 2.653 123.308 120.570 0.141 0.000 2.496 182 I HA 0.257 4.431 4.170 0.006 0.000 0.285 182 I C 0.043 176.231 176.117 0.119 0.000 1.080 182 I CA -0.435 60.895 61.300 0.050 0.000 1.404 182 I CB 0.861 38.904 38.000 0.072 0.000 1.403 182 I HN 0.456 nan 8.210 nan 0.000 0.539 183 V N 7.360 127.274 119.914 0.001 0.000 2.521 183 V HA 0.102 4.225 4.120 0.006 0.000 0.286 183 V C 0.433 176.586 176.094 0.098 0.000 1.034 183 V CA -0.413 61.928 62.300 0.068 0.000 1.045 183 V CB 0.028 31.847 31.823 -0.007 0.000 0.974 183 V HN 0.957 nan 8.190 nan 0.000 0.480 184 N N 3.454 122.241 118.700 0.145 0.000 2.566 184 N HA 0.232 4.975 4.740 0.006 0.000 0.299 184 N C 0.617 176.176 175.510 0.082 0.000 1.277 184 N CA -0.739 52.374 53.050 0.105 0.000 0.965 184 N CB 0.382 38.937 38.487 0.114 0.000 1.142 184 N HN 0.430 nan 8.380 nan 0.000 0.596 185 D N -0.553 119.887 120.400 0.066 0.000 2.097 185 D HA -0.161 4.483 4.640 0.006 0.000 0.195 185 D C 1.687 178.029 176.300 0.069 0.000 0.989 185 D CA 1.948 55.980 54.000 0.054 0.000 0.827 185 D CB -0.353 40.473 40.800 0.044 0.000 0.966 185 D HN 0.663 nan 8.370 nan 0.000 0.456 186 A N 1.370 124.242 122.820 0.088 0.000 1.865 186 A HA -0.195 4.129 4.320 0.006 0.000 0.217 186 A C 2.202 179.859 177.584 0.123 0.000 1.191 186 A CA 1.268 53.371 52.037 0.111 0.000 0.623 186 A CB -0.856 18.221 19.000 0.129 0.000 0.826 186 A HN 0.226 nan 8.150 nan 0.000 0.444 187 L N -0.429 120.878 121.223 0.140 0.000 2.056 187 L HA -0.000 4.343 4.340 0.006 0.000 0.207 187 L C 2.682 179.607 176.870 0.091 0.000 1.078 187 L CA 2.160 57.082 54.840 0.137 0.000 0.749 187 L CB -0.933 41.251 42.059 0.207 0.000 0.901 187 L HN 0.365 nan 8.230 nan 0.000 0.433 188 A N -0.737 122.125 122.820 0.070 0.000 1.877 188 A HA -0.222 4.102 4.320 0.006 0.000 0.216 188 A C 2.001 179.593 177.584 0.014 0.000 1.186 188 A CA 1.916 53.966 52.037 0.022 0.000 0.620 188 A CB -0.860 18.145 19.000 0.008 0.000 0.822 188 A HN 0.506 nan 8.150 nan 0.000 0.443 189 D N 0.232 120.654 120.400 0.036 0.000 2.097 189 D HA -0.116 4.528 4.640 0.006 0.000 0.195 189 D C 1.409 177.741 176.300 0.054 0.000 0.989 189 D CA 1.405 55.424 54.000 0.032 0.000 0.827 189 D CB -0.396 40.433 40.800 0.049 0.000 0.966 189 D HN 0.384 nan 8.370 nan 0.000 0.456 190 D N 0.054 120.520 120.400 0.110 0.000 2.144 190 D HA -0.071 4.573 4.640 0.006 0.000 0.200 190 D C 2.346 178.736 176.300 0.149 0.000 0.978 190 D CA 0.307 54.423 54.000 0.193 0.000 0.833 190 D CB -0.206 40.690 40.800 0.158 0.000 0.961 190 D HN 0.229 nan 8.370 nan 0.000 0.470 191 L N 0.342 121.617 121.223 0.087 0.000 2.046 191 L HA -0.182 4.162 4.340 0.006 0.000 0.208 191 L C 2.358 179.293 176.870 0.109 0.000 1.077 191 L CA 1.000 55.902 54.840 0.104 0.000 0.747 191 L CB -0.212 41.868 42.059 0.036 0.000 0.896 191 L HN -0.044 nan 8.230 nan 0.000 0.432 192 K N -0.432 119.974 120.400 0.009 0.000 2.103 192 K HA -0.084 4.240 4.320 0.006 0.000 0.204 192 K C 1.881 178.481 176.600 0.000 0.000 1.052 192 K CA 1.678 57.957 56.287 -0.013 0.000 0.945 192 K CB -0.214 32.252 32.500 -0.058 0.000 0.722 192 K HN 0.116 nan 8.250 nan 0.000 0.443 193 T N -0.521 113.991 114.554 -0.070 0.000 2.739 193 T HA 0.001 4.355 4.350 0.006 0.000 0.249 193 T C 1.507 176.040 174.700 -0.279 0.000 1.050 193 T CA 1.406 63.354 62.100 -0.252 0.000 1.165 193 T CB -0.467 68.106 68.868 -0.493 0.000 0.872 193 T HN 0.108 nan 8.240 nan 0.000 0.411 194 Y N 1.218 121.540 120.300 0.035 0.000 2.269 194 Y HA 0.237 4.791 4.550 0.007 0.000 0.294 194 Y C 2.809 178.731 175.900 0.037 0.000 1.120 194 Y CA 0.376 58.488 58.100 0.019 0.000 1.159 194 Y CB -1.067 37.387 38.460 -0.010 0.000 1.024 194 Y HN 0.278 nan 8.280 nan 0.000 0.532 195 G N -0.547 108.385 108.800 0.220 0.000 2.440 195 G HA2 -0.267 3.696 3.960 0.006 0.000 0.218 195 G HA3 -0.267 3.696 3.960 0.006 0.000 0.218 195 G C 1.857 176.889 174.900 0.221 0.000 1.154 195 G CA 1.376 46.605 45.100 0.216 0.000 0.767 195 G HN 0.364 nan 8.290 nan 0.000 0.552 196 S N 0.582 116.489 115.700 0.344 0.000 2.420 196 S HA -0.115 4.359 4.470 0.006 0.000 0.237 196 S C 2.065 176.691 174.600 0.045 0.000 1.023 196 S CA 1.395 59.766 58.200 0.285 0.000 0.991 196 S CB -0.197 63.172 63.200 0.282 0.000 0.792 196 S HN 0.633 nan 8.310 nan 0.000 0.488 197 E N 0.211 120.436 120.200 0.042 0.000 2.274 197 E HA -0.053 4.300 4.350 0.006 0.000 0.194 197 E C 1.817 178.403 176.600 -0.024 0.000 0.996 197 E CA 1.285 57.690 56.400 0.008 0.000 0.840 197 E CB 0.100 29.820 29.700 0.033 0.000 0.772 197 E HN 0.626 nan 8.360 nan 0.000 0.491 198 V N -3.679 116.211 119.914 -0.040 0.000 3.177 198 V HA 0.053 4.177 4.120 0.006 0.000 0.220 198 V C 1.933 177.996 176.094 -0.051 0.000 1.395 198 V CA -0.223 62.063 62.300 -0.023 0.000 1.317 198 V CB -0.489 31.351 31.823 0.028 0.000 1.148 198 V HN 0.043 nan 8.190 nan 0.000 0.499 199 L N 1.618 122.763 121.223 -0.130 0.000 2.021 199 L HA -0.053 4.291 4.340 0.006 0.000 0.215 199 L C 0.066 176.723 176.870 -0.355 0.000 1.074 199 L CA 2.674 57.413 54.840 -0.169 0.000 0.760 199 L CB -1.860 40.111 42.059 -0.147 0.000 0.889 199 L HN 0.376 nan 8.230 nan 0.000 0.433 200 P HA -0.091 nan 4.420 nan 0.000 0.234 200 P C 0.435 177.493 177.300 -0.403 0.000 1.167 200 P CA 1.058 63.701 63.100 -0.761 0.000 0.763 200 P CB -0.123 30.916 31.700 -1.101 0.000 0.835 201 N N -0.619 117.865 118.700 -0.360 0.000 2.398 201 N HA -0.019 4.724 4.740 0.006 0.000 0.188 201 N C -0.192 174.913 175.510 -0.675 0.000 1.122 201 N CA 0.474 53.252 53.050 -0.453 0.000 0.866 201 N CB -0.308 37.894 38.487 -0.475 0.000 0.970 201 N HN 0.447 nan 8.380 nan 0.000 0.462 202 H N -0.567 118.448 119.070 -0.091 0.000 2.744 202 H HA 0.239 4.799 4.556 0.006 0.000 0.339 202 H C 0.564 175.873 175.328 -0.031 0.000 1.004 202 H CA -0.577 55.450 56.048 -0.035 0.000 1.257 202 H CB 1.828 31.581 29.762 -0.015 0.000 1.552 202 H HN -0.090 nan 8.280 nan 0.000 0.522 203 E N 2.230 122.471 120.200 0.067 0.000 2.065 203 E HA -0.293 4.060 4.350 0.006 0.000 0.201 203 E C 1.346 177.979 176.600 0.055 0.000 1.016 203 E CA 1.942 58.366 56.400 0.039 0.000 0.818 203 E CB -0.001 29.719 29.700 0.032 0.000 0.749 203 E HN 0.782 nan 8.360 nan 0.000 0.453 204 N N 0.111 118.856 118.700 0.075 0.000 2.223 204 N HA -0.112 4.632 4.740 0.006 0.000 0.185 204 N C 1.864 177.419 175.510 0.075 0.000 1.016 204 N CA 1.158 54.244 53.050 0.059 0.000 0.863 204 N CB -0.107 38.412 38.487 0.053 0.000 0.983 204 N HN -0.092 nan 8.380 nan 0.000 0.429 205 S N 1.008 116.784 115.700 0.126 0.000 2.371 205 S HA -0.081 4.393 4.470 0.006 0.000 0.224 205 S C 1.805 176.534 174.600 0.215 0.000 1.029 205 S CA 0.661 58.991 58.200 0.215 0.000 0.978 205 S CB -0.180 63.149 63.200 0.216 0.000 0.833 205 S HN 0.366 nan 8.310 nan 0.000 0.466 206 K N 1.563 122.021 120.400 0.097 0.000 2.097 206 K HA 0.004 4.328 4.320 0.006 0.000 0.206 206 K C 2.115 178.797 176.600 0.137 0.000 1.049 206 K CA 1.047 57.375 56.287 0.069 0.000 0.933 206 K CB -0.306 32.158 32.500 -0.060 0.000 0.717 206 K HN 0.303 nan 8.250 nan 0.000 0.442 207 A N 0.655 123.516 122.820 0.068 0.000 2.070 207 A HA -0.094 4.229 4.320 0.006 0.000 0.220 207 A C 1.858 179.429 177.584 -0.021 0.000 1.159 207 A CA 1.236 53.292 52.037 0.033 0.000 0.656 207 A CB -0.343 18.664 19.000 0.010 0.000 0.800 207 A HN 0.340 nan 8.150 nan 0.000 0.453 208 I N -3.202 117.313 120.570 -0.092 0.000 2.729 208 I HA 0.053 4.227 4.170 0.006 0.000 0.256 208 I C 1.462 177.345 176.117 -0.390 0.000 1.115 208 I CA 0.611 61.704 61.300 -0.345 0.000 1.446 208 I CB 0.014 37.609 38.000 -0.674 0.000 1.176 208 I HN 0.237 nan 8.210 nan 0.000 0.446 209 F N -0.670 119.390 119.950 0.184 0.000 2.746 209 F HA 0.150 4.680 4.527 0.006 0.000 0.297 209 F C 0.897 176.930 175.800 0.389 0.000 1.113 209 F CA -0.197 57.958 58.000 0.258 0.000 1.367 209 F CB 0.008 39.198 39.000 0.316 0.000 1.111 209 F HN -0.008 nan 8.300 nan 0.000 0.590 210 W N 1.372 122.746 121.300 0.123 0.000 2.578 210 W HA 0.491 5.155 4.660 0.006 0.000 0.346 210 W C -0.344 176.190 176.519 0.025 0.000 1.075 210 W CA -0.966 56.424 57.345 0.075 0.000 1.233 210 W CB 1.709 31.210 29.460 0.069 0.000 1.358 210 W HN -0.403 nan 8.180 nan 0.000 0.574 211 K N 2.256 122.670 120.400 0.023 0.000 2.553 211 K HA 0.102 4.425 4.320 0.006 0.000 0.250 211 K C -0.545 176.040 176.600 -0.025 0.000 0.953 211 K CA -0.291 55.996 56.287 0.001 0.000 0.800 211 K CB 1.274 33.744 32.500 -0.050 0.000 1.243 211 K HN 0.642 nan 8.250 nan 0.000 0.435 212 E N 2.178 122.390 120.200 0.020 0.000 2.360 212 E HA -0.263 4.091 4.350 0.006 0.000 0.238 212 E C 0.468 177.088 176.600 0.033 0.000 1.186 212 E CA 0.875 57.285 56.400 0.015 0.000 0.719 212 E CB -1.450 28.241 29.700 -0.016 0.000 1.236 212 E HN 1.131 nan 8.360 nan 0.000 0.386 213 G N -0.804 108.065 108.800 0.114 0.000 2.168 213 G HA2 -0.340 3.623 3.960 0.006 0.000 0.263 213 G HA3 -0.340 3.623 3.960 0.006 0.000 0.263 213 G C 0.023 175.028 174.900 0.175 0.000 0.977 213 G CA 0.902 46.124 45.100 0.203 0.000 0.659 213 G HN 0.298 nan 8.290 nan 0.000 0.533 214 E N 0.064 120.173 120.200 -0.152 0.000 2.392 214 E HA 0.473 4.827 4.350 0.006 0.000 0.269 214 E C -2.690 173.146 176.600 -1.273 0.000 0.924 214 E CA -1.868 54.221 56.400 -0.520 0.000 0.784 214 E CB 2.371 31.906 29.700 -0.276 0.000 1.292 214 E HN 0.128 nan 8.360 nan 0.000 0.447 215 P HA 0.112 nan 4.420 nan 0.000 0.272 215 P C 0.151 177.061 177.300 -0.649 0.000 1.223 215 P CA -0.192 61.931 63.100 -1.630 0.000 0.784 215 P CB 0.709 31.660 31.700 -1.249 0.000 0.923 216 L N 2.126 123.134 121.223 -0.358 0.000 2.525 216 L HA 0.022 4.366 4.340 0.006 0.000 0.278 216 L C 1.355 178.130 176.870 -0.157 0.000 1.218 216 L CA 0.471 55.203 54.840 -0.178 0.000 0.878 216 L CB -0.226 41.792 42.059 -0.068 0.000 1.127 216 L HN 0.261 nan 8.230 nan 0.000 0.492 217 K N 2.977 123.303 120.400 -0.124 0.000 2.139 217 K HA 0.278 4.602 4.320 0.006 0.000 0.243 217 K C -0.406 176.162 176.600 -0.053 0.000 0.983 217 K CA -0.962 55.270 56.287 -0.091 0.000 0.890 217 K CB 0.980 33.427 32.500 -0.087 0.000 1.090 217 K HN 0.352 nan 8.250 nan 0.000 0.445 218 K N 0.243 120.624 120.400 -0.031 0.000 2.484 218 K HA 0.031 4.355 4.320 0.006 0.000 0.280 218 K C 0.669 177.260 176.600 -0.014 0.000 1.013 218 K CA 1.406 57.689 56.287 -0.008 0.000 1.029 218 K CB -0.179 32.323 32.500 0.003 0.000 0.902 218 K HN 0.768 nan 8.250 nan 0.000 0.481 219 G N 3.238 112.033 108.800 -0.008 0.000 2.259 219 G HA2 -0.200 3.764 3.960 0.006 0.000 0.217 219 G HA3 -0.200 3.764 3.960 0.006 0.000 0.217 219 G C -0.181 174.700 174.900 -0.031 0.000 1.001 219 G CA 0.055 45.147 45.100 -0.013 0.000 0.627 219 G HN 0.702 nan 8.290 nan 0.000 0.501 220 D N 1.127 121.498 120.400 -0.049 0.000 2.360 220 D HA 0.520 5.164 4.640 0.006 0.000 0.242 220 D C 0.348 176.588 176.300 -0.100 0.000 1.184 220 D CA 0.744 54.701 54.000 -0.071 0.000 0.930 220 D CB 0.832 41.583 40.800 -0.082 0.000 1.161 220 D HN 0.103 nan 8.370 nan 0.000 0.447 221 T N 1.254 115.735 114.554 -0.121 0.000 2.771 221 T HA 0.366 4.720 4.350 0.006 0.000 0.281 221 T C -0.343 174.210 174.700 -0.245 0.000 0.982 221 T CA -0.586 61.408 62.100 -0.177 0.000 0.978 221 T CB 0.847 69.642 68.868 -0.121 0.000 0.930 221 T HN 0.083 nan 8.240 nan 0.000 0.447 222 L N 5.901 126.859 121.223 -0.442 0.000 2.264 222 L HA 0.622 4.966 4.340 0.006 0.000 0.287 222 L C -0.910 175.731 176.870 -0.382 0.000 1.039 222 L CA -0.369 54.206 54.840 -0.442 0.000 0.829 222 L CB 0.573 42.281 42.059 -0.584 0.000 1.211 222 L HN 0.397 nan 8.230 nan 0.000 0.427 223 V N 5.448 125.233 119.914 -0.216 0.000 2.435 223 V HA 0.454 4.577 4.120 0.006 0.000 0.290 223 V C -0.182 175.840 176.094 -0.119 0.000 1.030 223 V CA -0.460 61.759 62.300 -0.135 0.000 0.881 223 V CB 1.639 33.399 31.823 -0.104 0.000 0.983 223 V HN 0.748 nan 8.190 nan 0.000 0.445 224 Q N 3.082 122.843 119.800 -0.066 0.000 2.907 224 Q HA 0.447 4.791 4.340 0.006 0.000 0.262 224 Q C 0.884 176.870 176.000 -0.023 0.000 0.997 224 Q CA -0.256 55.513 55.803 -0.056 0.000 0.797 224 Q CB 1.514 30.252 28.738 0.000 0.000 1.228 224 Q HN 0.914 nan 8.270 nan 0.000 0.466 225 A N 1.712 124.511 122.820 -0.035 0.000 1.902 225 A HA -0.220 4.104 4.320 0.006 0.000 0.217 225 A C 1.618 179.217 177.584 0.024 0.000 1.181 225 A CA 1.576 53.608 52.037 -0.010 0.000 0.623 225 A CB -0.079 18.912 19.000 -0.016 0.000 0.818 225 A HN 0.469 nan 8.150 nan 0.000 0.443 226 N N -0.324 118.384 118.700 0.014 0.000 2.142 226 N HA -0.104 4.640 4.740 0.006 0.000 0.186 226 N C 1.534 177.083 175.510 0.064 0.000 1.023 226 N CA 1.315 54.385 53.050 0.033 0.000 0.852 226 N CB -0.540 37.956 38.487 0.015 0.000 0.998 226 N HN 0.403 nan 8.380 nan 0.000 0.424 227 L N 1.041 122.306 121.223 0.069 0.000 2.083 227 L HA 0.035 4.379 4.340 0.006 0.000 0.209 227 L C 1.988 178.952 176.870 0.157 0.000 1.083 227 L CA 1.282 56.191 54.840 0.115 0.000 0.752 227 L CB -0.866 41.267 42.059 0.123 0.000 0.899 227 L HN 0.119 nan 8.230 nan 0.000 0.433 228 A N -0.534 122.370 122.820 0.140 0.000 1.902 228 A HA -0.255 4.069 4.320 0.006 0.000 0.217 228 A C 2.343 180.136 177.584 0.348 0.000 1.181 228 A CA 1.915 54.088 52.037 0.226 0.000 0.623 228 A CB -0.581 18.448 19.000 0.049 0.000 0.818 228 A HN 0.418 nan 8.150 nan 0.000 0.443 229 K N 0.434 120.959 120.400 0.210 0.000 2.026 229 K HA -0.055 4.269 4.320 0.006 0.000 0.208 229 K C 2.162 178.836 176.600 0.123 0.000 1.048 229 K CA 2.027 58.410 56.287 0.160 0.000 0.929 229 K CB -0.594 31.964 32.500 0.096 0.000 0.713 229 K HN 0.347 nan 8.250 nan 0.000 0.439 230 S N 0.713 116.487 115.700 0.123 0.000 2.359 230 S HA -0.107 4.366 4.470 0.006 0.000 0.224 230 S C 1.836 176.519 174.600 0.138 0.000 1.035 230 S CA 1.539 59.809 58.200 0.116 0.000 1.018 230 S CB -0.390 62.887 63.200 0.128 0.000 0.876 230 S HN 0.266 nan 8.310 nan 0.000 0.448 231 L N 1.111 122.447 121.223 0.187 0.000 2.046 231 L HA -0.145 4.198 4.340 0.006 0.000 0.208 231 L C 2.710 179.595 176.870 0.025 0.000 1.077 231 L CA 1.437 56.382 54.840 0.175 0.000 0.747 231 L CB -0.495 41.736 42.059 0.287 0.000 0.896 231 L HN 0.382 nan 8.230 nan 0.000 0.432 232 E N -0.109 120.076 120.200 -0.025 0.000 2.077 232 E HA -0.244 4.110 4.350 0.006 0.000 0.193 232 E C 2.322 178.825 176.600 -0.162 0.000 0.989 232 E CA 1.167 57.381 56.400 -0.311 0.000 0.800 232 E CB 0.124 29.620 29.700 -0.342 0.000 0.746 232 E HN 0.313 nan 8.360 nan 0.000 0.452 233 M N 0.361 119.930 119.600 -0.051 0.000 2.229 233 M HA -0.110 4.373 4.480 0.006 0.000 0.264 233 M C 2.184 178.481 176.300 -0.006 0.000 1.063 233 M CA 0.827 56.113 55.300 -0.023 0.000 1.114 233 M CB -0.520 32.085 32.600 0.009 0.000 1.387 233 M HN 0.224 nan 8.290 nan 0.000 0.420 234 I N 0.256 120.837 120.570 0.018 0.000 2.252 234 I HA -0.154 4.020 4.170 0.006 0.000 0.245 234 I C 2.559 178.660 176.117 -0.026 0.000 1.102 234 I CA 1.251 62.576 61.300 0.043 0.000 1.385 234 I CB -1.529 36.536 38.000 0.109 0.000 1.064 234 I HN 0.147 nan 8.210 nan 0.000 0.414 235 A N 0.260 123.021 122.820 -0.097 0.000 1.933 235 A HA -0.238 4.086 4.320 0.006 0.000 0.218 235 A C 2.374 179.897 177.584 -0.102 0.000 1.175 235 A CA 1.891 53.845 52.037 -0.139 0.000 0.628 235 A CB -0.558 18.317 19.000 -0.210 0.000 0.814 235 A HN 0.528 nan 8.150 nan 0.000 0.444 236 E N -0.643 119.500 120.200 -0.095 0.000 2.122 236 E HA -0.095 4.258 4.350 0.006 0.000 0.190 236 E C 0.990 177.570 176.600 -0.034 0.000 0.977 236 E CA 0.955 57.313 56.400 -0.070 0.000 0.820 236 E CB 0.001 29.654 29.700 -0.077 0.000 0.770 236 E HN 0.574 nan 8.360 nan 0.000 0.462 237 N N -0.073 118.618 118.700 -0.014 0.000 2.220 237 N HA 0.141 4.885 4.740 0.006 0.000 0.195 237 N C 0.421 175.950 175.510 0.032 0.000 1.123 237 N CA 0.815 53.871 53.050 0.010 0.000 0.874 237 N CB 1.459 39.957 38.487 0.019 0.000 0.995 237 N HN 0.244 nan 8.380 nan 0.000 0.498 238 G N 1.896 110.716 108.800 0.033 0.000 2.728 238 G HA2 -0.187 3.777 3.960 0.006 0.000 0.294 238 G HA3 -0.187 3.777 3.960 0.006 0.000 0.294 238 G C -2.006 172.965 174.900 0.117 0.000 1.342 238 G CA -0.279 44.858 45.100 0.061 0.000 0.866 238 G HN -0.005 nan 8.290 nan 0.000 0.534 239 P HA -0.047 nan 4.420 nan 0.000 0.221 239 P C 0.912 178.415 177.300 0.337 0.000 1.145 239 P CA 1.737 64.993 63.100 0.260 0.000 0.795 239 P CB -0.010 31.843 31.700 0.256 0.000 0.775 240 D N 0.223 120.765 120.400 0.236 0.000 2.218 240 D HA -0.168 4.476 4.640 0.006 0.000 0.204 240 D C 1.948 178.358 176.300 0.184 0.000 0.976 240 D CA 1.012 55.148 54.000 0.225 0.000 0.853 240 D CB -0.411 40.471 40.800 0.137 0.000 0.939 240 D HN 0.241 nan 8.370 nan 0.000 0.481 241 E N -0.027 120.261 120.200 0.147 0.000 2.118 241 E HA -0.183 4.171 4.350 0.006 0.000 0.195 241 E C 1.816 178.457 176.600 0.069 0.000 0.992 241 E CA 0.856 57.311 56.400 0.092 0.000 0.804 241 E CB -0.512 29.237 29.700 0.083 0.000 0.741 241 E HN 0.343 nan 8.360 nan 0.000 0.458 242 F N -0.868 119.046 119.950 -0.059 0.000 2.128 242 F HA -0.083 4.448 4.527 0.007 0.000 0.295 242 F C 1.408 176.986 175.800 -0.370 0.000 1.100 242 F CA 1.291 59.136 58.000 -0.260 0.000 1.260 242 F CB -0.111 38.622 39.000 -0.446 0.000 1.009 242 F HN 0.054 nan 8.300 nan 0.000 0.476 243 Y N -0.208 120.258 120.300 0.275 0.000 2.517 243 Y HA 0.140 4.695 4.550 0.007 0.000 0.281 243 Y C 1.625 177.570 175.900 0.076 0.000 1.125 243 Y CA 0.678 58.891 58.100 0.188 0.000 1.283 243 Y CB -0.025 38.586 38.460 0.252 0.000 1.042 243 Y HN -0.007 nan 8.280 nan 0.000 0.547 244 K N -1.668 118.825 120.400 0.154 0.000 2.562 244 K HA 0.252 4.576 4.320 0.006 0.000 0.218 244 K C 1.133 177.755 176.600 0.036 0.000 1.374 244 K CA 0.340 56.683 56.287 0.093 0.000 0.996 244 K CB 0.953 33.519 32.500 0.111 0.000 1.127 244 K HN 0.157 nan 8.250 nan 0.000 0.603 245 G N 0.468 109.278 108.800 0.017 0.000 2.630 245 G HA2 0.037 4.001 3.960 0.006 0.000 0.223 245 G HA3 0.037 4.001 3.960 0.006 0.000 0.223 245 G C 0.848 175.724 174.900 -0.041 0.000 1.434 245 G CA -0.068 45.030 45.100 -0.003 0.000 1.057 245 G HN -0.106 nan 8.290 nan 0.000 0.570 246 T N 0.845 115.378 114.554 -0.035 0.000 2.699 246 T HA -0.145 4.209 4.350 0.006 0.000 0.268 246 T C 2.420 177.066 174.700 -0.090 0.000 1.036 246 T CA 1.101 63.172 62.100 -0.047 0.000 1.147 246 T CB -0.174 68.678 68.868 -0.026 0.000 0.862 246 T HN 0.207 nan 8.240 nan 0.000 0.446 247 I N 1.705 122.198 120.570 -0.129 0.000 2.179 247 I HA -0.128 4.046 4.170 0.006 0.000 0.242 247 I C 2.946 178.858 176.117 -0.342 0.000 1.088 247 I CA 1.181 62.337 61.300 -0.240 0.000 1.357 247 I CB -1.714 36.092 38.000 -0.323 0.000 1.051 247 I HN 0.198 nan 8.210 nan 0.000 0.409 248 A N 0.666 123.287 122.820 -0.332 0.000 1.908 248 A HA -0.222 4.102 4.320 0.006 0.000 0.218 248 A C 2.239 179.724 177.584 -0.164 0.000 1.181 248 A CA 1.724 53.590 52.037 -0.285 0.000 0.627 248 A CB -0.642 18.264 19.000 -0.158 0.000 0.818 248 A HN 0.526 nan 8.150 nan 0.000 0.445 249 E N -0.486 119.647 120.200 -0.113 0.000 2.077 249 E HA -0.236 4.118 4.350 0.006 0.000 0.193 249 E C 2.264 178.820 176.600 -0.073 0.000 0.989 249 E CA 1.386 57.744 56.400 -0.070 0.000 0.800 249 E CB -0.236 29.436 29.700 -0.048 0.000 0.746 249 E HN 0.745 nan 8.360 nan 0.000 0.452 250 Q N 0.353 120.098 119.800 -0.092 0.000 2.124 250 Q HA -0.129 4.215 4.340 0.006 0.000 0.202 250 Q C 2.209 178.161 176.000 -0.080 0.000 0.977 250 Q CA 1.010 56.768 55.803 -0.075 0.000 0.850 250 Q CB -0.016 28.676 28.738 -0.076 0.000 0.901 250 Q HN 0.351 nan 8.270 nan 0.000 0.429 251 I N 0.129 120.621 120.570 -0.130 0.000 2.233 251 I HA -0.220 3.954 4.170 0.006 0.000 0.243 251 I C 2.379 178.462 176.117 -0.057 0.000 1.093 251 I CA 0.810 62.041 61.300 -0.114 0.000 1.380 251 I CB -0.388 37.489 38.000 -0.205 0.000 1.067 251 I HN 0.150 nan 8.210 nan 0.000 0.413 252 A N 0.301 123.085 122.820 -0.061 0.000 1.908 252 A HA -0.261 4.063 4.320 0.006 0.000 0.218 252 A C 2.250 179.823 177.584 -0.018 0.000 1.181 252 A CA 1.638 53.658 52.037 -0.029 0.000 0.627 252 A CB -0.611 18.373 19.000 -0.027 0.000 0.818 252 A HN 0.481 nan 8.150 nan 0.000 0.445 253 Q N -1.242 118.544 119.800 -0.024 0.000 2.079 253 Q HA -0.196 4.148 4.340 0.006 0.000 0.200 253 Q C 2.108 178.100 176.000 -0.013 0.000 0.974 253 Q CA 1.453 57.245 55.803 -0.019 0.000 0.840 253 Q CB -0.148 28.579 28.738 -0.019 0.000 0.898 253 Q HN 0.752 nan 8.270 nan 0.000 0.430 254 E N 0.565 120.767 120.200 0.003 0.000 2.085 254 E HA -0.189 4.165 4.350 0.006 0.000 0.194 254 E C 1.809 178.430 176.600 0.036 0.000 0.994 254 E CA 1.330 57.754 56.400 0.040 0.000 0.801 254 E CB 0.055 29.798 29.700 0.072 0.000 0.743 254 E HN 0.181 nan 8.360 nan 0.000 0.453 255 M N 0.111 119.737 119.600 0.044 0.000 2.098 255 M HA -0.100 4.384 4.480 0.006 0.000 0.262 255 M C 2.286 178.561 176.300 -0.042 0.000 1.072 255 M CA 1.443 56.764 55.300 0.036 0.000 1.133 255 M CB -1.235 31.394 32.600 0.049 0.000 1.344 255 M HN 0.244 nan 8.290 nan 0.000 0.414 256 Q N 1.421 121.203 119.800 -0.029 0.000 2.112 256 Q HA -0.182 4.162 4.340 0.006 0.000 0.206 256 Q C 1.670 177.635 176.000 -0.059 0.000 0.987 256 Q CA 1.728 57.510 55.803 -0.036 0.000 0.858 256 Q CB -0.176 28.548 28.738 -0.023 0.000 0.905 256 Q HN 0.518 nan 8.270 nan 0.000 0.420 257 K N -0.197 120.159 120.400 -0.072 0.000 2.296 257 K HA 0.013 4.337 4.320 0.006 0.000 0.200 257 K C 0.857 177.374 176.600 -0.138 0.000 1.048 257 K CA 0.683 56.921 56.287 -0.081 0.000 0.966 257 K CB 0.231 32.695 32.500 -0.059 0.000 0.754 257 K HN 0.168 nan 8.250 nan 0.000 0.466 258 N N -0.073 118.477 118.700 -0.250 0.000 2.351 258 N HA 0.070 4.814 4.740 0.006 0.000 0.254 258 N C 0.103 175.429 175.510 -0.307 0.000 1.241 258 N CA 0.427 53.236 53.050 -0.401 0.000 0.883 258 N CB 1.681 39.585 38.487 -0.972 0.000 1.202 258 N HN 0.269 nan 8.380 nan 0.000 0.512 259 G N 0.446 109.156 108.800 -0.149 0.000 2.153 259 G HA2 -0.239 3.724 3.960 0.006 0.000 0.252 259 G HA3 -0.239 3.724 3.960 0.006 0.000 0.252 259 G C 0.534 175.424 174.900 -0.017 0.000 0.994 259 G CA 0.204 45.265 45.100 -0.065 0.000 0.698 259 G HN 0.535 nan 8.290 nan 0.000 0.521 260 G N -1.481 107.309 108.800 -0.016 0.000 2.588 260 G HA2 0.614 4.577 3.960 0.006 0.000 0.281 260 G HA3 0.614 4.577 3.960 0.006 0.000 0.281 260 G C 0.982 175.906 174.900 0.040 0.000 1.236 260 G CA -0.316 44.827 45.100 0.073 0.000 0.969 260 G HN 0.539 nan 8.290 nan 0.000 0.504 261 L N -0.572 120.682 121.223 0.051 0.000 2.717 261 L HA 0.324 4.667 4.340 0.006 0.000 0.239 261 L C 0.680 177.573 176.870 0.037 0.000 1.086 261 L CA -0.101 54.758 54.840 0.032 0.000 0.897 261 L CB 0.087 42.159 42.059 0.022 0.000 1.214 261 L HN 0.305 nan 8.230 nan 0.000 0.508 262 I N 1.958 122.557 120.570 0.047 0.000 2.664 262 I HA -0.027 4.147 4.170 0.006 0.000 0.284 262 I C 0.830 176.967 176.117 0.033 0.000 1.154 262 I CA 0.422 61.750 61.300 0.047 0.000 1.402 262 I CB 0.358 38.385 38.000 0.045 0.000 1.395 262 I HN 0.216 nan 8.210 nan 0.000 0.545 263 T N 2.188 116.766 114.554 0.040 0.000 2.938 263 T HA 0.378 4.731 4.350 0.006 0.000 0.285 263 T C 0.843 175.565 174.700 0.037 0.000 1.028 263 T CA -1.001 61.117 62.100 0.030 0.000 1.005 263 T CB 1.853 70.740 68.868 0.032 0.000 1.157 263 T HN 0.491 nan 8.240 nan 0.000 0.550 264 K N 0.235 120.651 120.400 0.027 0.000 2.147 264 K HA -0.084 4.240 4.320 0.006 0.000 0.205 264 K C 2.141 178.779 176.600 0.063 0.000 1.049 264 K CA 1.362 57.670 56.287 0.035 0.000 0.936 264 K CB -0.053 32.459 32.500 0.021 0.000 0.722 264 K HN 0.668 nan 8.250 nan 0.000 0.446 265 E N 1.045 121.279 120.200 0.058 0.000 2.077 265 E HA -0.183 4.171 4.350 0.006 0.000 0.193 265 E C 1.585 178.241 176.600 0.093 0.000 0.989 265 E CA 1.019 57.458 56.400 0.066 0.000 0.800 265 E CB -0.027 29.704 29.700 0.051 0.000 0.746 265 E HN 0.285 nan 8.360 nan 0.000 0.452 266 D N 0.927 121.387 120.400 0.100 0.000 2.097 266 D HA -0.140 4.503 4.640 0.006 0.000 0.195 266 D C 2.174 178.598 176.300 0.206 0.000 0.989 266 D CA 0.883 54.966 54.000 0.137 0.000 0.827 266 D CB -0.215 40.657 40.800 0.121 0.000 0.966 266 D HN 0.136 nan 8.370 nan 0.000 0.456 267 L N 0.736 122.081 121.223 0.203 0.000 2.046 267 L HA -0.143 4.201 4.340 0.006 0.000 0.208 267 L C 2.518 179.610 176.870 0.370 0.000 1.077 267 L CA 1.172 56.209 54.840 0.329 0.000 0.747 267 L CB -0.332 41.840 42.059 0.188 0.000 0.896 267 L HN -0.035 nan 8.230 nan 0.000 0.432 268 A N -0.427 122.525 122.820 0.220 0.000 2.015 268 A HA -0.004 4.320 4.320 0.006 0.000 0.219 268 A C 2.326 179.982 177.584 0.119 0.000 1.163 268 A CA 1.436 53.575 52.037 0.169 0.000 0.646 268 A CB -0.466 18.600 19.000 0.110 0.000 0.806 268 A HN 0.386 nan 8.150 nan 0.000 0.448 269 A N -2.091 120.802 122.820 0.122 0.000 2.195 269 A HA 0.311 4.635 4.320 0.006 0.000 0.210 269 A C 0.747 178.353 177.584 0.037 0.000 1.165 269 A CA -0.267 51.811 52.037 0.068 0.000 0.806 269 A CB -0.414 18.627 19.000 0.069 0.000 0.847 269 A HN 0.501 nan 8.150 nan 0.000 0.482 270 Y N 2.038 122.345 120.300 0.011 0.000 2.578 270 Y HA 0.328 4.881 4.550 0.007 0.000 0.339 270 Y C 0.415 176.215 175.900 -0.167 0.000 1.231 270 Y CA 0.553 58.627 58.100 -0.044 0.000 1.461 270 Y CB 0.493 38.954 38.460 0.001 0.000 1.323 270 Y HN 0.370 nan 8.280 nan 0.000 0.590 271 K N 3.985 123.683 120.400 -1.171 0.000 2.557 271 K HA 0.804 5.127 4.320 0.006 0.000 0.257 271 K C -1.943 174.224 176.600 -0.722 0.000 0.933 271 K CA -0.927 54.959 56.287 -0.668 0.000 0.820 271 K CB 1.271 33.570 32.500 -0.334 0.000 1.330 271 K HN 0.664 nan 8.250 nan 0.000 0.432 272 A N 2.046 124.723 122.820 -0.239 0.000 2.322 272 A HA 0.615 4.939 4.320 0.006 0.000 0.269 272 A C -0.536 177.031 177.584 -0.027 0.000 1.094 272 A CA -0.641 51.391 52.037 -0.008 0.000 0.807 272 A CB 0.848 19.925 19.000 0.128 0.000 1.047 272 A HN 0.447 nan 8.150 nan 0.000 0.487 273 V N 1.755 121.692 119.914 0.038 0.000 2.577 273 V HA 0.309 4.433 4.120 0.006 0.000 0.303 273 V C -0.066 176.080 176.094 0.087 0.000 1.042 273 V CA -0.611 61.711 62.300 0.037 0.000 0.872 273 V CB 1.466 33.298 31.823 0.016 0.000 0.998 273 V HN 1.035 nan 8.190 nan 0.000 0.423 274 E N 5.050 125.299 120.200 0.082 0.000 2.259 274 E HA 0.481 4.835 4.350 0.006 0.000 0.281 274 E C -0.405 176.233 176.600 0.064 0.000 1.037 274 E CA -0.384 56.077 56.400 0.100 0.000 0.854 274 E CB 0.748 30.521 29.700 0.122 0.000 1.051 274 E HN 0.593 nan 8.360 nan 0.000 0.409 275 R N 2.386 122.918 120.500 0.053 0.000 2.837 275 R HA 0.344 4.688 4.340 0.006 0.000 0.271 275 R C -0.785 175.503 176.300 -0.020 0.000 0.993 275 R CA -0.947 55.158 56.100 0.009 0.000 0.931 275 R CB 1.931 32.230 30.300 -0.001 0.000 1.206 275 R HN 0.443 nan 8.270 nan 0.000 0.474 276 T N 3.815 118.333 114.554 -0.061 0.000 2.834 276 T HA 0.145 4.499 4.350 0.006 0.000 0.298 276 T C -2.216 172.416 174.700 -0.113 0.000 0.966 276 T CA -0.911 61.142 62.100 -0.079 0.000 1.141 276 T CB 0.632 69.431 68.868 -0.115 0.000 0.905 276 T HN 0.226 nan 8.240 nan 0.000 0.535 277 P HA 0.191 nan 4.420 nan 0.000 0.269 277 P C -0.278 176.964 177.300 -0.096 0.000 1.215 277 P CA -0.538 62.542 63.100 -0.033 0.000 0.780 277 P CB 0.449 32.210 31.700 0.102 0.000 0.898 278 I N 1.688 122.176 120.570 -0.137 0.000 2.396 278 I HA 0.276 4.449 4.170 0.006 0.000 0.292 278 I C 0.766 176.807 176.117 -0.127 0.000 0.999 278 I CA 0.447 61.637 61.300 -0.184 0.000 1.310 278 I CB 0.736 38.623 38.000 -0.187 0.000 1.404 278 I HN 0.479 nan 8.210 nan 0.000 0.496 279 S N 4.174 119.783 115.700 -0.151 0.000 2.638 279 S HA 0.960 5.434 4.470 0.006 0.000 0.274 279 S C -0.546 173.941 174.600 -0.188 0.000 1.157 279 S CA -0.598 57.426 58.200 -0.293 0.000 0.826 279 S CB 2.424 65.213 63.200 -0.685 0.000 1.139 279 S HN 0.861 nan 8.310 nan 0.000 0.474 280 G N -0.304 108.366 108.800 -0.217 0.000 2.721 280 G HA2 0.597 4.560 3.960 0.006 0.000 0.296 280 G HA3 0.597 4.560 3.960 0.006 0.000 0.296 280 G C -2.287 172.575 174.900 -0.063 0.000 1.383 280 G CA -0.492 44.556 45.100 -0.087 0.000 0.788 280 G HN 0.741 nan 8.290 nan 0.000 0.500 281 D N -0.789 119.625 120.400 0.024 0.000 2.593 281 D HA 0.429 5.072 4.640 0.006 0.000 0.251 281 D C -1.828 174.575 176.300 0.172 0.000 1.140 281 D CA -0.411 53.634 54.000 0.075 0.000 0.855 281 D CB 2.113 42.940 40.800 0.044 0.000 1.267 281 D HN 0.217 nan 8.370 nan 0.000 0.532 282 Y N 4.495 124.836 120.300 0.069 0.000 2.376 282 Y HA 0.280 4.834 4.550 0.006 0.000 0.326 282 Y C 0.412 176.409 175.900 0.162 0.000 0.970 282 Y CA -0.650 57.498 58.100 0.080 0.000 1.248 282 Y CB 0.508 38.995 38.460 0.045 0.000 1.117 282 Y HN 0.529 nan 8.280 nan 0.000 0.476 283 R N 3.923 124.311 120.500 -0.188 0.000 3.516 283 R HA -0.245 4.098 4.340 0.006 0.000 0.271 283 R C 1.007 177.351 176.300 0.074 0.000 1.098 283 R CA 1.058 57.083 56.100 -0.124 0.000 0.732 283 R CB -1.918 28.220 30.300 -0.270 0.000 1.152 283 R HN 1.335 nan 8.270 nan 0.000 0.455 284 G N -1.834 107.000 108.800 0.056 0.000 2.175 284 G HA2 -0.357 3.607 3.960 0.006 0.000 0.244 284 G HA3 -0.357 3.607 3.960 0.006 0.000 0.244 284 G C -0.094 174.770 174.900 -0.060 0.000 0.982 284 G CA 0.347 45.434 45.100 -0.021 0.000 0.641 284 G HN 0.405 nan 8.290 nan 0.000 0.527 285 Y N 0.449 120.774 120.300 0.042 0.000 2.342 285 Y HA 0.650 5.204 4.550 0.007 0.000 0.334 285 Y C 0.546 176.485 175.900 0.066 0.000 1.067 285 Y CA -0.807 57.336 58.100 0.072 0.000 1.128 285 Y CB 1.504 40.031 38.460 0.112 0.000 1.200 285 Y HN 0.093 nan 8.280 nan 0.000 0.464 286 Q N 1.883 121.797 119.800 0.190 0.000 2.290 286 Q HA 0.523 4.866 4.340 0.006 0.000 0.259 286 Q C -1.188 174.831 176.000 0.032 0.000 0.941 286 Q CA -0.576 55.262 55.803 0.057 0.000 0.912 286 Q CB 1.782 30.552 28.738 0.053 0.000 1.244 286 Q HN 0.419 nan 8.270 nan 0.000 0.441 287 V N 3.835 123.677 119.914 -0.120 0.000 2.370 287 V HA 0.424 4.548 4.120 0.006 0.000 0.283 287 V C -1.043 174.881 176.094 -0.284 0.000 1.023 287 V CA -0.755 61.493 62.300 -0.087 0.000 0.857 287 V CB 0.428 32.222 31.823 -0.049 0.000 0.985 287 V HN 0.653 nan 8.190 nan 0.000 0.443 288 Y N 2.666 122.966 120.300 0.001 0.000 2.364 288 Y HA 0.726 5.278 4.550 0.004 0.000 0.340 288 Y C 0.518 176.390 175.900 -0.046 0.000 0.975 288 Y CA -0.042 58.042 58.100 -0.025 0.000 1.089 288 Y CB 2.313 40.759 38.460 -0.023 0.000 1.192 288 Y HN 0.663 nan 8.280 nan 0.000 0.454 289 S N 1.731 117.462 115.700 0.051 0.000 2.790 289 S HA 0.585 5.059 4.470 0.006 0.000 0.292 289 S C -1.283 173.265 174.600 -0.085 0.000 1.197 289 S CA -0.857 57.330 58.200 -0.023 0.000 0.851 289 S CB 0.791 63.954 63.200 -0.063 0.000 1.217 289 S HN 0.466 nan 8.310 nan 0.000 0.526 290 M N 3.317 122.814 119.600 -0.172 0.000 2.217 290 M HA 0.365 4.849 4.480 0.006 0.000 0.354 290 M C -2.176 173.947 176.300 -0.296 0.000 1.225 290 M CA -2.196 52.931 55.300 -0.290 0.000 1.137 290 M CB 0.159 32.414 32.600 -0.575 0.000 1.576 290 M HN 0.466 nan 8.290 nan 0.000 0.461 291 P HA 0.494 nan 4.420 nan 0.000 0.287 291 P C -2.836 174.328 177.300 -0.226 0.000 1.296 291 P CA -1.944 61.008 63.100 -0.248 0.000 0.811 291 P CB -0.138 31.413 31.700 -0.248 0.000 1.211 292 P HA 0.049 nan 4.420 nan 0.000 0.267 292 P C -1.551 175.740 177.300 -0.014 0.000 1.200 292 P CA -0.734 62.324 63.100 -0.070 0.000 0.772 292 P CB -0.752 30.939 31.700 -0.015 0.000 0.855 293 P HA -0.079 nan 4.420 nan 0.000 0.242 293 P C 0.136 177.467 177.300 0.052 0.000 1.198 293 P CA 0.970 64.135 63.100 0.109 0.000 0.756 293 P CB 0.290 32.109 31.700 0.198 0.000 0.911 294 S N 0.053 115.647 115.700 -0.178 0.000 2.565 294 S HA 0.355 4.829 4.470 0.006 0.000 0.290 294 S C 1.258 175.744 174.600 -0.190 0.000 1.150 294 S CA -0.302 57.720 58.200 -0.298 0.000 1.058 294 S CB 1.001 63.719 63.200 -0.803 0.000 1.032 294 S HN 0.091 nan 8.310 nan 0.000 0.510 295 S N 3.012 118.647 115.700 -0.109 0.000 2.535 295 S HA 0.191 4.665 4.470 0.006 0.000 0.214 295 S C 1.817 176.355 174.600 -0.104 0.000 0.980 295 S CA 0.332 58.486 58.200 -0.075 0.000 0.907 295 S CB -0.395 62.867 63.200 0.102 0.000 0.790 295 S HN 0.846 nan 8.310 nan 0.000 0.510 296 G N 2.319 111.046 108.800 -0.121 0.000 2.514 296 G HA2 -0.027 3.937 3.960 0.006 0.000 0.217 296 G HA3 -0.027 3.937 3.960 0.006 0.000 0.217 296 G C 1.428 176.255 174.900 -0.122 0.000 1.198 296 G CA 0.756 45.794 45.100 -0.104 0.000 0.780 296 G HN 0.622 nan 8.290 nan 0.000 0.565 297 G N 0.958 109.658 108.800 -0.167 0.000 2.446 297 G HA2 -0.208 3.756 3.960 0.006 0.000 0.217 297 G HA3 -0.208 3.756 3.960 0.006 0.000 0.217 297 G C 1.698 176.513 174.900 -0.142 0.000 1.168 297 G CA 1.010 46.023 45.100 -0.145 0.000 0.771 297 G HN 0.307 nan 8.290 nan 0.000 0.551 298 I N 0.957 121.408 120.570 -0.199 0.000 2.163 298 I HA -0.135 4.039 4.170 0.006 0.000 0.243 298 I C 2.442 178.417 176.117 -0.235 0.000 1.085 298 I CA 1.270 62.432 61.300 -0.230 0.000 1.347 298 I CB -1.238 36.552 38.000 -0.350 0.000 1.044 298 I HN 0.245 nan 8.210 nan 0.000 0.408 299 H N -0.115 118.911 119.070 -0.073 0.000 2.470 299 H HA 0.099 4.660 4.556 0.007 0.000 0.289 299 H C 2.447 177.713 175.328 -0.103 0.000 1.033 299 H CA 0.804 56.789 56.048 -0.105 0.000 1.331 299 H CB 0.086 29.722 29.762 -0.211 0.000 1.414 299 H HN 0.312 nan 8.280 nan 0.000 0.545 300 I N 0.045 120.608 120.570 -0.012 0.000 2.252 300 I HA -0.204 3.970 4.170 0.006 0.000 0.245 300 I C 2.354 178.431 176.117 -0.066 0.000 1.102 300 I CA 0.669 61.939 61.300 -0.049 0.000 1.385 300 I CB -0.081 37.880 38.000 -0.066 0.000 1.064 300 I HN -0.005 nan 8.210 nan 0.000 0.414 301 V N 0.499 120.378 119.914 -0.057 0.000 2.358 301 V HA -0.303 3.821 4.120 0.006 0.000 0.246 301 V C 2.443 178.530 176.094 -0.012 0.000 1.047 301 V CA 1.964 64.238 62.300 -0.044 0.000 1.035 301 V CB -0.672 31.129 31.823 -0.037 0.000 0.658 301 V HN 0.519 nan 8.190 nan 0.000 0.452 302 Q N -0.290 119.517 119.800 0.011 0.000 2.050 302 Q HA -0.207 4.137 4.340 0.006 0.000 0.202 302 Q C 2.298 178.307 176.000 0.015 0.000 0.980 302 Q CA 1.973 57.800 55.803 0.040 0.000 0.840 302 Q CB -0.068 28.738 28.738 0.114 0.000 0.898 302 Q HN 0.483 nan 8.270 nan 0.000 0.424 303 I N 0.973 121.548 120.570 0.008 0.000 2.226 303 I HA -0.269 3.905 4.170 0.006 0.000 0.245 303 I C 2.413 178.512 176.117 -0.030 0.000 1.100 303 I CA 1.146 62.441 61.300 -0.008 0.000 1.374 303 I CB -1.150 36.839 38.000 -0.019 0.000 1.057 303 I HN 0.360 nan 8.210 nan 0.000 0.413 304 L N 0.523 121.686 121.223 -0.099 0.000 2.079 304 L HA -0.243 4.100 4.340 0.006 0.000 0.210 304 L C 2.327 179.256 176.870 0.098 0.000 1.081 304 L CA 1.197 55.918 54.840 -0.199 0.000 0.752 304 L CB -0.686 41.130 42.059 -0.405 0.000 0.896 304 L HN 0.288 nan 8.230 nan 0.000 0.433 305 N N 0.064 118.811 118.700 0.080 0.000 2.104 305 N HA -0.177 4.566 4.740 0.006 0.000 0.190 305 N C 1.777 177.344 175.510 0.094 0.000 1.024 305 N CA 1.296 54.406 53.050 0.099 0.000 0.853 305 N CB -0.163 38.345 38.487 0.035 0.000 1.008 305 N HN 0.213 nan 8.380 nan 0.000 0.424 306 I N 1.144 121.754 120.570 0.067 0.000 2.163 306 I HA -0.180 3.994 4.170 0.006 0.000 0.240 306 I C 2.170 178.448 176.117 0.268 0.000 1.081 306 I CA 0.835 62.192 61.300 0.095 0.000 1.353 306 I CB -1.121 36.907 38.000 0.046 0.000 1.054 306 I HN 0.113 nan 8.210 nan 0.000 0.407 307 L N 0.322 121.704 121.223 0.265 0.000 2.191 307 L HA -0.199 4.145 4.340 0.006 0.000 0.212 307 L C 2.433 179.586 176.870 0.472 0.000 1.103 307 L CA 1.113 56.185 54.840 0.387 0.000 0.769 307 L CB -0.669 41.535 42.059 0.242 0.000 0.908 307 L HN 0.350 nan 8.230 nan 0.000 0.438 308 E N 0.656 121.101 120.200 0.409 0.000 2.267 308 E HA -0.214 4.139 4.350 0.006 0.000 0.197 308 E C 1.516 178.162 176.600 0.076 0.000 0.998 308 E CA 0.812 57.336 56.400 0.206 0.000 0.830 308 E CB 0.112 29.895 29.700 0.139 0.000 0.751 308 E HN 0.509 nan 8.360 nan 0.000 0.491 309 N N -0.357 118.374 118.700 0.051 0.000 2.521 309 N HA -0.016 4.728 4.740 0.006 0.000 0.188 309 N C -0.677 174.573 175.510 -0.434 0.000 1.146 309 N CA 0.569 53.485 53.050 -0.224 0.000 0.893 309 N CB 0.259 38.523 38.487 -0.372 0.000 0.975 309 N HN 0.036 nan 8.380 nan 0.000 0.451 310 F N -0.115 119.881 119.950 0.077 0.000 2.561 310 F HA 0.210 4.741 4.527 0.006 0.000 0.321 310 F C 0.599 176.450 175.800 0.086 0.000 1.065 310 F CA -1.293 56.786 58.000 0.132 0.000 0.934 310 F CB 1.252 40.389 39.000 0.228 0.000 1.215 310 F HN -0.277 nan 8.300 nan 0.000 0.471 311 D N 2.724 123.232 120.400 0.180 0.000 2.619 311 D HA 0.113 4.757 4.640 0.006 0.000 0.224 311 D C 1.211 177.455 176.300 -0.094 0.000 1.133 311 D CA 0.097 54.074 54.000 -0.038 0.000 1.017 311 D CB 0.264 40.956 40.800 -0.179 0.000 1.077 311 D HN 0.322 nan 8.370 nan 0.000 0.503 312 M N 1.297 120.985 119.600 0.147 0.000 2.106 312 M HA -0.195 4.289 4.480 0.006 0.000 0.259 312 M C 1.945 178.310 176.300 0.107 0.000 1.068 312 M CA 1.330 56.768 55.300 0.230 0.000 1.100 312 M CB -0.805 31.942 32.600 0.245 0.000 1.351 312 M HN 0.322 nan 8.290 nan 0.000 0.404 313 K N 0.553 120.978 120.400 0.042 0.000 2.103 313 K HA -0.224 4.100 4.320 0.006 0.000 0.207 313 K C 2.136 178.725 176.600 -0.020 0.000 1.048 313 K CA 1.670 57.972 56.287 0.026 0.000 0.930 313 K CB -0.090 32.416 32.500 0.010 0.000 0.716 313 K HN 0.250 nan 8.250 nan 0.000 0.444 314 K N -0.368 119.951 120.400 -0.134 0.000 2.026 314 K HA -0.197 4.127 4.320 0.006 0.000 0.208 314 K C 1.928 178.432 176.600 -0.159 0.000 1.048 314 K CA 1.695 57.857 56.287 -0.208 0.000 0.929 314 K CB -0.190 32.082 32.500 -0.381 0.000 0.713 314 K HN 0.153 nan 8.250 nan 0.000 0.439 315 Y N 0.067 120.392 120.300 0.042 0.000 2.200 315 Y HA 0.080 4.633 4.550 0.006 0.000 0.290 315 Y C 1.436 177.352 175.900 0.027 0.000 1.137 315 Y CA 1.007 59.122 58.100 0.025 0.000 1.163 315 Y CB -0.748 37.717 38.460 0.008 0.000 0.988 315 Y HN 0.373 nan 8.280 nan 0.000 0.518 316 G N -0.178 108.732 108.800 0.184 0.000 2.733 316 G HA2 -0.274 3.689 3.960 0.006 0.000 0.686 316 G HA3 -0.274 3.689 3.960 0.006 0.000 0.686 316 G C -0.555 174.435 174.900 0.150 0.000 1.373 316 G CA -0.576 44.617 45.100 0.155 0.000 0.838 316 G HN 0.300 nan 8.290 nan 0.000 0.588 317 F N 1.763 121.745 119.950 0.054 0.000 2.563 317 F HA 0.400 4.931 4.527 0.006 0.000 0.363 317 F C 1.686 177.503 175.800 0.029 0.000 1.123 317 F CA 1.882 59.903 58.000 0.035 0.000 1.307 317 F CB 0.726 39.741 39.000 0.025 0.000 1.115 317 F HN 2.216 nan 8.300 nan 0.000 0.592 318 G N 3.197 111.513 108.800 -0.807 0.000 2.166 318 G HA2 -0.286 3.678 3.960 0.006 0.000 0.260 318 G HA3 -0.286 3.678 3.960 0.006 0.000 0.260 318 G C 0.073 174.883 174.900 -0.149 0.000 0.986 318 G CA 0.412 45.270 45.100 -0.403 0.000 0.683 318 G HN 1.179 nan 8.290 nan 0.000 0.527 319 S N -0.788 114.840 115.700 -0.119 0.000 2.610 319 S HA 0.782 5.255 4.470 0.006 0.000 0.273 319 S C 1.579 176.115 174.600 -0.106 0.000 1.274 319 S CA 0.390 58.559 58.200 -0.052 0.000 1.023 319 S CB 2.010 65.224 63.200 0.024 0.000 0.962 319 S HN 1.559 nan 8.310 nan 0.000 0.523 320 A N 1.632 124.400 122.820 -0.087 0.000 1.933 320 A HA -0.084 4.240 4.320 0.006 0.000 0.218 320 A C 1.750 179.230 177.584 -0.173 0.000 1.175 320 A CA 1.613 53.582 52.037 -0.114 0.000 0.628 320 A CB -0.962 17.989 19.000 -0.082 0.000 0.814 320 A HN 0.869 nan 8.150 nan 0.000 0.444 321 D N 0.190 120.468 120.400 -0.204 0.000 2.097 321 D HA -0.083 4.560 4.640 0.006 0.000 0.195 321 D C 2.281 178.271 176.300 -0.517 0.000 0.989 321 D CA 1.657 55.411 54.000 -0.411 0.000 0.827 321 D CB -0.509 39.948 40.800 -0.572 0.000 0.966 321 D HN 0.411 nan 8.370 nan 0.000 0.456 322 A N 0.670 123.281 122.820 -0.349 0.000 1.902 322 A HA -0.173 4.151 4.320 0.006 0.000 0.217 322 A C 2.299 179.740 177.584 -0.238 0.000 1.181 322 A CA 1.546 53.443 52.037 -0.234 0.000 0.623 322 A CB -0.576 18.387 19.000 -0.062 0.000 0.818 322 A HN 0.167 nan 8.150 nan 0.000 0.443 323 M N -1.339 118.126 119.600 -0.226 0.000 2.132 323 M HA -0.186 4.298 4.480 0.006 0.000 0.263 323 M C 2.430 178.614 176.300 -0.193 0.000 1.065 323 M CA 1.938 57.116 55.300 -0.203 0.000 1.122 323 M CB -0.322 32.163 32.600 -0.191 0.000 1.365 323 M HN 0.581 nan 8.290 nan 0.000 0.411 324 Q N 1.471 121.143 119.800 -0.214 0.000 2.030 324 Q HA -0.147 4.196 4.340 0.006 0.000 0.204 324 Q C 1.640 177.500 176.000 -0.233 0.000 0.986 324 Q CA 2.027 57.710 55.803 -0.200 0.000 0.843 324 Q CB -0.485 28.128 28.738 -0.208 0.000 0.904 324 Q HN 0.559 nan 8.270 nan 0.000 0.420 325 I N -0.284 120.079 120.570 -0.345 0.000 2.163 325 I HA -0.320 3.853 4.170 0.006 0.000 0.243 325 I C 2.455 178.389 176.117 -0.305 0.000 1.085 325 I CA 1.536 62.559 61.300 -0.462 0.000 1.347 325 I CB -0.299 37.251 38.000 -0.750 0.000 1.044 325 I HN 0.339 nan 8.210 nan 0.000 0.408 326 M N 0.023 119.489 119.600 -0.223 0.000 2.175 326 M HA -0.148 4.335 4.480 0.006 0.000 0.264 326 M C 2.537 178.786 176.300 -0.085 0.000 1.063 326 M CA 1.781 57.002 55.300 -0.131 0.000 1.119 326 M CB -0.435 32.099 32.600 -0.110 0.000 1.377 326 M HN 0.316 nan 8.290 nan 0.000 0.415 327 A N 0.263 123.023 122.820 -0.101 0.000 1.902 327 A HA -0.154 4.170 4.320 0.006 0.000 0.217 327 A C 2.034 179.588 177.584 -0.049 0.000 1.181 327 A CA 1.500 53.492 52.037 -0.076 0.000 0.623 327 A CB -0.494 18.448 19.000 -0.095 0.000 0.818 327 A HN 0.376 nan 8.150 nan 0.000 0.443 328 E N 0.003 120.174 120.200 -0.049 0.000 2.051 328 E HA -0.124 4.230 4.350 0.006 0.000 0.192 328 E C 2.389 179.080 176.600 0.152 0.000 0.991 328 E CA 1.255 57.668 56.400 0.023 0.000 0.799 328 E CB -0.734 28.986 29.700 0.033 0.000 0.748 328 E HN 0.561 nan 8.360 nan 0.000 0.449 329 A N 1.505 124.384 122.820 0.098 0.000 1.908 329 A HA -0.242 4.082 4.320 0.006 0.000 0.218 329 A C 2.078 179.762 177.584 0.168 0.000 1.181 329 A CA 1.814 53.939 52.037 0.147 0.000 0.627 329 A CB -0.576 18.442 19.000 0.031 0.000 0.818 329 A HN 0.235 nan 8.150 nan 0.000 0.445 330 E N -0.190 120.070 120.200 0.101 0.000 2.118 330 E HA -0.212 4.141 4.350 0.006 0.000 0.195 330 E C 2.048 178.761 176.600 0.187 0.000 0.992 330 E CA 1.484 57.973 56.400 0.149 0.000 0.804 330 E CB -0.143 29.642 29.700 0.142 0.000 0.741 330 E HN 0.616 nan 8.360 nan 0.000 0.458 331 K N 0.008 120.439 120.400 0.052 0.000 2.020 331 K HA -0.203 4.120 4.320 0.006 0.000 0.212 331 K C 2.029 178.577 176.600 -0.087 0.000 1.050 331 K CA 1.721 57.961 56.287 -0.078 0.000 0.929 331 K CB -0.325 32.008 32.500 -0.279 0.000 0.714 331 K HN 0.192 nan 8.250 nan 0.000 0.443 332 Y N 0.648 120.967 120.300 0.031 0.000 2.207 332 Y HA -0.233 4.321 4.550 0.007 0.000 0.287 332 Y C 2.502 178.422 175.900 0.034 0.000 1.156 332 Y CA 1.181 59.300 58.100 0.031 0.000 1.182 332 Y CB -0.552 37.902 38.460 -0.011 0.000 0.979 332 Y HN 0.124 nan 8.280 nan 0.000 0.521 333 A N -0.689 122.209 122.820 0.130 0.000 1.877 333 A HA -0.204 4.120 4.320 0.006 0.000 0.216 333 A C 1.850 179.210 177.584 -0.372 0.000 1.186 333 A CA 1.568 53.559 52.037 -0.076 0.000 0.620 333 A CB -1.239 17.665 19.000 -0.160 0.000 0.822 333 A HN 0.525 nan 8.150 nan 0.000 0.443 334 Y N -0.143 120.027 120.300 -0.218 0.000 2.352 334 Y HA -0.010 4.544 4.550 0.007 0.000 0.292 334 Y C 2.802 178.626 175.900 -0.127 0.000 1.136 334 Y CA 0.754 58.720 58.100 -0.224 0.000 1.227 334 Y CB -0.285 38.082 38.460 -0.154 0.000 0.991 334 Y HN 0.347 nan 8.280 nan 0.000 0.545 335 A N -0.055 122.801 122.820 0.061 0.000 1.898 335 A HA -0.159 4.164 4.320 0.006 0.000 0.216 335 A C 1.829 179.454 177.584 0.069 0.000 1.181 335 A CA 1.899 53.964 52.037 0.047 0.000 0.620 335 A CB -0.578 18.445 19.000 0.038 0.000 0.819 335 A HN 0.294 nan 8.150 nan 0.000 0.442 336 D N -0.699 119.788 120.400 0.145 0.000 2.117 336 D HA -0.140 4.503 4.640 0.006 0.000 0.197 336 D C 2.049 178.504 176.300 0.258 0.000 0.987 336 D CA 1.148 55.331 54.000 0.306 0.000 0.829 336 D CB -0.345 40.740 40.800 0.475 0.000 0.961 336 D HN 0.489 nan 8.370 nan 0.000 0.460 337 R N 0.799 121.359 120.500 0.100 0.000 2.091 337 R HA -0.154 4.190 4.340 0.006 0.000 0.238 337 R C 2.103 178.464 176.300 0.102 0.000 1.136 337 R CA 1.823 58.018 56.100 0.159 0.000 0.959 337 R CB -0.151 30.052 30.300 -0.163 0.000 0.856 337 R HN 0.227 nan 8.270 nan 0.000 0.437 338 S N -0.671 115.049 115.700 0.034 0.000 2.447 338 S HA -0.140 4.334 4.470 0.006 0.000 0.233 338 S C 1.666 176.234 174.600 -0.055 0.000 1.006 338 S CA 1.401 59.604 58.200 0.004 0.000 0.957 338 S CB 0.143 63.340 63.200 -0.004 0.000 0.773 338 S HN 0.494 nan 8.310 nan 0.000 0.507 339 E N -0.068 120.043 120.200 -0.148 0.000 2.290 339 E HA 0.197 4.550 4.350 0.006 0.000 0.199 339 E C 0.847 177.240 176.600 -0.345 0.000 0.912 339 E CA 0.342 56.532 56.400 -0.351 0.000 0.924 339 E CB -0.141 29.145 29.700 -0.690 0.000 0.901 339 E HN 0.616 nan 8.360 nan 0.000 0.487 340 Y N -0.092 120.260 120.300 0.087 0.000 2.449 340 Y HA 0.357 4.912 4.550 0.007 0.000 0.254 340 Y C 0.205 176.154 175.900 0.082 0.000 1.140 340 Y CA -0.288 57.859 58.100 0.079 0.000 1.272 340 Y CB 0.647 39.153 38.460 0.077 0.000 1.114 340 Y HN -0.022 nan 8.280 nan 0.000 0.525 341 L N 0.513 121.861 121.223 0.208 0.000 2.289 341 L HA 0.715 5.059 4.340 0.006 0.000 0.285 341 L C 0.463 177.399 176.870 0.109 0.000 1.049 341 L CA 0.074 55.006 54.840 0.153 0.000 0.804 341 L CB 0.905 43.059 42.059 0.158 0.000 1.195 341 L HN 0.296 nan 8.230 nan 0.000 0.428 342 G N 2.074 110.933 108.800 0.100 0.000 2.488 342 G HA2 0.093 4.056 3.960 0.006 0.000 0.301 342 G HA3 0.093 4.056 3.960 0.006 0.000 0.301 342 G C -1.505 173.450 174.900 0.092 0.000 1.339 342 G CA -0.600 44.550 45.100 0.083 0.000 0.803 342 G HN 0.407 nan 8.290 nan 0.000 0.482 343 D N 1.178 121.628 120.400 0.083 0.000 2.412 343 D HA 0.139 4.783 4.640 0.006 0.000 0.257 343 D C -0.611 175.809 176.300 0.199 0.000 1.217 343 D CA -1.373 52.703 54.000 0.127 0.000 0.897 343 D CB 1.675 42.520 40.800 0.075 0.000 1.132 343 D HN 0.055 nan 8.370 nan 0.000 0.493 344 P HA -0.116 nan 4.420 nan 0.000 0.222 344 P C 0.348 177.738 177.300 0.151 0.000 1.147 344 P CA 0.679 63.864 63.100 0.141 0.000 0.790 344 P CB 0.476 32.228 31.700 0.088 0.000 0.780 345 D N -1.500 119.023 120.400 0.205 0.000 2.363 345 D HA 0.012 4.655 4.640 0.006 0.000 0.220 345 D C 1.175 177.470 176.300 -0.009 0.000 0.994 345 D CA 0.738 54.802 54.000 0.108 0.000 0.890 345 D CB -0.270 40.601 40.800 0.119 0.000 0.906 345 D HN 0.259 nan 8.370 nan 0.000 0.530 346 F N -0.497 119.477 119.950 0.040 0.000 2.711 346 F HA 0.198 4.728 4.527 0.006 0.000 0.296 346 F C 0.628 176.455 175.800 0.045 0.000 1.096 346 F CA -0.188 57.836 58.000 0.040 0.000 1.280 346 F CB 0.896 39.921 39.000 0.042 0.000 1.060 346 F HN -0.303 nan 8.300 nan 0.000 0.608 347 V N 0.459 120.513 119.914 0.234 0.000 2.925 347 V HA 0.378 4.502 4.120 0.006 0.000 0.311 347 V C -0.928 175.249 176.094 0.137 0.000 1.104 347 V CA -1.084 61.313 62.300 0.161 0.000 0.954 347 V CB 2.120 34.037 31.823 0.157 0.000 1.022 347 V HN 0.022 nan 8.190 nan 0.000 0.427 348 K N 4.400 124.869 120.400 0.115 0.000 2.316 348 K HA 0.504 4.827 4.320 0.006 0.000 0.289 348 K C -1.069 175.609 176.600 0.130 0.000 1.070 348 K CA -0.336 56.019 56.287 0.113 0.000 0.928 348 K CB 1.001 33.548 32.500 0.078 0.000 1.039 348 K HN 0.577 nan 8.250 nan 0.000 0.480 349 V N 7.731 127.744 119.914 0.166 0.000 2.406 349 V HA 0.198 4.322 4.120 0.006 0.000 0.272 349 V C -1.699 174.484 176.094 0.150 0.000 1.043 349 V CA -1.572 60.835 62.300 0.178 0.000 0.915 349 V CB 1.182 33.124 31.823 0.199 0.000 0.988 349 V HN 0.819 nan 8.190 nan 0.000 0.466 350 P HA 0.021 nan 4.420 nan 0.000 0.225 350 P C 1.060 178.254 177.300 -0.177 0.000 1.768 350 P CA -0.231 62.764 63.100 -0.175 0.000 0.943 350 P CB -0.157 31.360 31.700 -0.304 0.000 1.936 351 W N 1.500 122.745 121.300 -0.092 0.000 2.374 351 W HA -0.152 4.509 4.660 0.003 0.000 0.288 351 W C 0.726 177.194 176.519 -0.086 0.000 1.218 351 W CA 0.479 57.768 57.345 -0.094 0.000 1.245 351 W CB -1.446 27.969 29.460 -0.075 0.000 1.126 351 W HN 0.096 nan 8.180 nan 0.000 0.545 352 Q N 1.665 120.904 119.800 -0.936 0.000 2.046 352 Q HA -0.066 4.277 4.340 0.006 0.000 0.200 352 Q C 2.843 178.637 176.000 -0.344 0.000 0.975 352 Q CA 2.849 58.172 55.803 -0.801 0.000 0.836 352 Q CB -1.010 27.131 28.738 -0.994 0.000 0.896 352 Q HN 0.304 nan 8.270 nan 0.000 0.428 353 A N 0.629 123.247 122.820 -0.336 0.000 1.877 353 A HA -0.149 4.175 4.320 0.006 0.000 0.216 353 A C 2.088 179.526 177.584 -0.243 0.000 1.186 353 A CA 1.239 53.116 52.037 -0.267 0.000 0.620 353 A CB -0.813 17.984 19.000 -0.338 0.000 0.822 353 A HN 0.337 nan 8.150 nan 0.000 0.443 354 L N -0.063 121.045 121.223 -0.192 0.000 2.191 354 L HA -0.124 4.220 4.340 0.006 0.000 0.212 354 L C 2.245 179.177 176.870 0.104 0.000 1.103 354 L CA 1.633 56.471 54.840 -0.004 0.000 0.769 354 L CB -0.507 41.553 42.059 0.001 0.000 0.908 354 L HN 0.647 nan 8.230 nan 0.000 0.438 355 T N -4.581 110.003 114.554 0.050 0.000 3.176 355 T HA 0.067 4.420 4.350 0.006 0.000 0.263 355 T C 0.640 175.363 174.700 0.038 0.000 1.021 355 T CA -0.471 61.668 62.100 0.066 0.000 0.905 355 T CB -0.400 68.533 68.868 0.110 0.000 1.057 355 T HN 0.090 nan 8.240 nan 0.000 0.558 356 N N 1.924 120.632 118.700 0.014 0.000 2.470 356 N HA 0.139 4.883 4.740 0.006 0.000 0.268 356 N C 0.816 176.314 175.510 -0.021 0.000 1.136 356 N CA -0.097 52.946 53.050 -0.011 0.000 0.961 356 N CB 1.134 39.599 38.487 -0.037 0.000 1.067 356 N HN 0.285 nan 8.380 nan 0.000 0.468 357 K N 2.652 123.044 120.400 -0.013 0.000 2.211 357 K HA -0.088 4.236 4.320 0.006 0.000 0.203 357 K C 1.600 178.165 176.600 -0.060 0.000 1.050 357 K CA 1.222 57.493 56.287 -0.026 0.000 0.945 357 K CB 0.059 32.558 32.500 -0.002 0.000 0.732 357 K HN 0.632 nan 8.250 nan 0.000 0.451 358 A N 0.648 123.442 122.820 -0.044 0.000 1.930 358 A HA -0.186 4.137 4.320 0.006 0.000 0.217 358 A C 2.002 179.446 177.584 -0.234 0.000 1.175 358 A CA 1.071 53.096 52.037 -0.019 0.000 0.627 358 A CB -0.587 18.524 19.000 0.186 0.000 0.815 358 A HN 0.388 nan 8.150 nan 0.000 0.443 359 Y N 0.824 120.661 120.300 -0.771 0.000 2.200 359 Y HA -0.031 4.523 4.550 0.006 0.000 0.290 359 Y C 2.588 178.223 175.900 -0.442 0.000 1.137 359 Y CA 0.911 58.363 58.100 -1.080 0.000 1.163 359 Y CB -0.776 37.069 38.460 -1.026 0.000 0.988 359 Y HN 0.290 nan 8.280 nan 0.000 0.518 360 A N 0.321 122.916 122.820 -0.374 0.000 1.940 360 A HA -0.231 4.093 4.320 0.006 0.000 0.219 360 A C 2.203 179.630 177.584 -0.262 0.000 1.176 360 A CA 2.083 53.922 52.037 -0.330 0.000 0.631 360 A CB -0.704 18.211 19.000 -0.142 0.000 0.814 360 A HN 0.406 nan 8.150 nan 0.000 0.446 361 K N 1.025 121.311 120.400 -0.190 0.000 2.097 361 K HA -0.112 4.212 4.320 0.006 0.000 0.205 361 K C 2.158 178.670 176.600 -0.146 0.000 1.050 361 K CA 2.035 58.239 56.287 -0.138 0.000 0.938 361 K CB -0.524 31.926 32.500 -0.083 0.000 0.718 361 K HN 0.530 nan 8.250 nan 0.000 0.442 362 S N -0.275 115.327 115.700 -0.164 0.000 2.423 362 S HA -0.083 4.390 4.470 0.006 0.000 0.231 362 S C 2.001 176.471 174.600 -0.217 0.000 1.014 362 S CA 1.124 59.258 58.200 -0.111 0.000 0.965 362 S CB -0.487 62.721 63.200 0.014 0.000 0.785 362 S HN 0.351 nan 8.310 nan 0.000 0.495 363 I N 1.778 122.118 120.570 -0.382 0.000 2.400 363 I HA 0.055 4.228 4.170 0.006 0.000 0.248 363 I C 3.054 178.964 176.117 -0.346 0.000 1.109 363 I CA 0.797 61.767 61.300 -0.550 0.000 1.425 363 I CB -0.623 36.936 38.000 -0.735 0.000 1.094 363 I HN 0.392 nan 8.210 nan 0.000 0.425 364 A N 0.629 123.345 122.820 -0.174 0.000 1.940 364 A HA -0.248 4.075 4.320 0.006 0.000 0.219 364 A C 1.828 179.427 177.584 0.024 0.000 1.176 364 A CA 2.054 54.112 52.037 0.035 0.000 0.631 364 A CB -0.592 18.391 19.000 -0.028 0.000 0.814 364 A HN 0.354 nan 8.150 nan 0.000 0.446 365 D N -0.560 119.801 120.400 -0.065 0.000 2.350 365 D HA -0.079 4.565 4.640 0.006 0.000 0.216 365 D C 1.832 178.131 176.300 -0.003 0.000 0.968 365 D CA 0.878 54.856 54.000 -0.036 0.000 0.894 365 D CB -0.180 40.592 40.800 -0.045 0.000 0.909 365 D HN 0.667 nan 8.370 nan 0.000 0.520 366 Q N -0.257 119.525 119.800 -0.030 0.000 2.402 366 Q HA 0.164 4.508 4.340 0.006 0.000 0.206 366 Q C 0.552 176.597 176.000 0.074 0.000 0.919 366 Q CA 0.065 55.872 55.803 0.007 0.000 0.923 366 Q CB 0.930 29.640 28.738 -0.046 0.000 1.048 366 Q HN 0.276 nan 8.270 nan 0.000 0.515 367 I N 2.243 122.871 120.570 0.097 0.000 2.436 367 I HA 0.010 4.184 4.170 0.006 0.000 0.289 367 I C -0.108 176.078 176.117 0.115 0.000 1.083 367 I CA -0.230 61.146 61.300 0.127 0.000 1.372 367 I CB 0.400 38.482 38.000 0.136 0.000 1.408 367 I HN -0.072 nan 8.210 nan 0.000 0.516 368 D N 7.170 127.611 120.400 0.068 0.000 2.373 368 D HA 0.134 4.777 4.640 0.006 0.000 0.227 368 D C 0.801 177.103 176.300 0.004 0.000 1.091 368 D CA -0.257 53.771 54.000 0.046 0.000 0.840 368 D CB 1.286 42.107 40.800 0.035 0.000 1.060 368 D HN 0.535 nan 8.370 nan 0.000 0.502 369 I N 3.506 124.076 120.570 0.001 0.000 2.850 369 I HA -0.189 3.985 4.170 0.006 0.000 0.266 369 I C 0.670 176.746 176.117 -0.067 0.000 1.257 369 I CA 0.961 62.218 61.300 -0.072 0.000 1.465 369 I CB 0.089 38.048 38.000 -0.067 0.000 1.091 369 I HN 0.340 nan 8.210 nan 0.000 0.467 370 N N -0.089 118.594 118.700 -0.029 0.000 2.184 370 N HA 0.107 4.851 4.740 0.006 0.000 0.206 370 N C -0.188 175.309 175.510 -0.023 0.000 1.151 370 N CA -0.080 52.955 53.050 -0.026 0.000 0.878 370 N CB 0.646 39.128 38.487 -0.008 0.000 1.014 370 N HN 0.071 nan 8.380 nan 0.000 0.512 371 K N 1.241 121.629 120.400 -0.020 0.000 2.619 371 K HA 0.450 4.774 4.320 0.006 0.000 0.251 371 K C -1.529 175.061 176.600 -0.016 0.000 0.987 371 K CA -0.472 55.806 56.287 -0.016 0.000 0.844 371 K CB 1.548 34.046 32.500 -0.004 0.000 1.237 371 K HN -0.056 nan 8.250 nan 0.000 0.447 372 A N 3.705 126.508 122.820 -0.028 0.000 2.425 372 A HA 0.196 4.519 4.320 0.006 0.000 0.249 372 A C -0.428 177.142 177.584 -0.023 0.000 1.084 372 A CA -0.096 51.922 52.037 -0.032 0.000 0.781 372 A CB 0.389 19.359 19.000 -0.049 0.000 1.019 372 A HN 0.707 nan 8.150 nan 0.000 0.490 373 K N 3.320 123.707 120.400 -0.022 0.000 2.253 373 K HA 0.401 4.724 4.320 0.006 0.000 0.277 373 K C -2.696 173.867 176.600 -0.061 0.000 1.053 373 K CA -1.878 54.395 56.287 -0.023 0.000 0.892 373 K CB 0.611 33.116 32.500 0.009 0.000 1.102 373 K HN 0.363 nan 8.250 nan 0.000 0.469 374 P HA -0.024 nan 4.420 nan 0.000 0.265 374 P C -0.040 177.211 177.300 -0.082 0.000 1.187 374 P CA 0.124 63.188 63.100 -0.060 0.000 0.766 374 P CB 0.786 32.461 31.700 -0.041 0.000 0.820 375 S N 1.204 116.848 115.700 -0.093 0.000 2.419 375 S HA -0.148 4.325 4.470 0.006 0.000 0.235 375 S C 1.784 176.337 174.600 -0.079 0.000 1.019 375 S CA 1.645 59.779 58.200 -0.109 0.000 0.982 375 S CB -0.739 62.400 63.200 -0.101 0.000 0.789 375 S HN 0.683 nan 8.310 nan 0.000 0.490 376 S N 1.461 117.127 115.700 -0.057 0.000 2.474 376 S HA -0.031 4.442 4.470 0.006 0.000 0.235 376 S C 1.130 175.713 174.600 -0.028 0.000 0.997 376 S CA 0.623 58.801 58.200 -0.038 0.000 0.949 376 S CB -0.282 62.901 63.200 -0.029 0.000 0.766 376 S HN 0.601 nan 8.310 nan 0.000 0.517 377 E N 0.204 120.383 120.200 -0.035 0.000 2.476 377 E HA 0.269 4.622 4.350 0.006 0.000 0.196 377 E C -0.618 175.974 176.600 -0.014 0.000 1.029 377 E CA -0.178 56.214 56.400 -0.014 0.000 0.896 377 E CB 0.382 30.079 29.700 -0.005 0.000 1.012 377 E HN 0.430 nan 8.360 nan 0.000 0.475 378 I N 1.933 122.470 120.570 -0.056 0.000 2.389 378 I HA 0.334 4.507 4.170 0.006 0.000 0.288 378 I C 0.123 176.225 176.117 -0.025 0.000 0.999 378 I CA -0.596 60.657 61.300 -0.078 0.000 1.129 378 I CB 1.084 38.921 38.000 -0.272 0.000 1.288 378 I HN -0.104 nan 8.210 nan 0.000 0.444 379 R N 5.279 125.805 120.500 0.044 0.000 2.912 379 R HA 0.616 4.960 4.340 0.006 0.000 0.262 379 R C -2.546 173.826 176.300 0.120 0.000 1.057 379 R CA -2.288 53.847 56.100 0.058 0.000 0.981 379 R CB 0.577 30.914 30.300 0.060 0.000 1.201 379 R HN 0.218 nan 8.270 nan 0.000 0.484 380 P HA 0.043 nan 4.420 nan 0.000 0.265 380 P C 0.132 177.610 177.300 0.297 0.000 1.193 380 P CA 0.296 63.502 63.100 0.176 0.000 0.765 380 P CB 0.378 32.060 31.700 -0.030 0.000 0.823 381 G N 2.770 111.836 108.800 0.443 0.000 2.664 381 G HA2 0.124 4.087 3.960 0.006 0.000 0.242 381 G HA3 0.124 4.087 3.960 0.006 0.000 0.242 381 G C -0.381 174.708 174.900 0.315 0.000 1.225 381 G CA -0.481 44.879 45.100 0.434 0.000 0.849 381 G HN 0.296 nan 8.290 nan 0.000 0.581 382 K N 1.577 122.125 120.400 0.247 0.000 2.266 382 K HA 0.220 4.544 4.320 0.006 0.000 0.274 382 K C 1.128 177.763 176.600 0.059 0.000 1.090 382 K CA -0.288 56.087 56.287 0.147 0.000 0.925 382 K CB 1.264 33.843 32.500 0.130 0.000 1.225 382 K HN 0.366 nan 8.250 nan 0.000 0.458 383 L N 1.239 122.412 121.223 -0.082 0.000 2.341 383 L HA -0.047 4.297 4.340 0.006 0.000 0.214 383 L C 2.184 178.978 176.870 -0.128 0.000 1.115 383 L CA 0.468 55.186 54.840 -0.204 0.000 0.820 383 L CB -0.454 41.344 42.059 -0.434 0.000 0.944 383 L HN 0.590 nan 8.230 nan 0.000 0.452 384 A N 1.885 124.640 122.820 -0.109 0.000 1.909 384 A HA -0.215 4.108 4.320 0.006 0.000 0.221 384 A C 0.139 177.602 177.584 -0.201 0.000 1.223 384 A CA 2.435 54.397 52.037 -0.124 0.000 0.658 384 A CB -2.085 16.865 19.000 -0.084 0.000 0.831 384 A HN 0.372 nan 8.150 nan 0.000 0.462 385 P HA -0.066 nan 4.420 nan 0.000 0.239 385 P C -0.115 176.745 177.300 -0.733 0.000 1.184 385 P CA 0.953 63.727 63.100 -0.544 0.000 0.760 385 P CB -0.180 31.112 31.700 -0.680 0.000 0.884 386 Y N -0.693 119.530 120.300 -0.129 0.000 2.557 386 Y HA 0.308 4.861 4.550 0.005 0.000 0.247 386 Y C 1.243 177.033 175.900 -0.183 0.000 1.164 386 Y CA -0.637 57.377 58.100 -0.144 0.000 1.218 386 Y CB 0.253 38.608 38.460 -0.175 0.000 1.210 386 Y HN -0.040 nan 8.280 nan 0.000 0.529 387 E N 0.000 120.137 120.200 -0.104 0.000 2.725 387 E HA 0.000 4.354 4.350 0.006 0.000 0.291 387 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 387 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440