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 1jkt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.664 174.700 -0.060 0.000 1.109 2 T CA 0.000 62.128 62.100 0.046 0.000 1.349 2 T CB 0.000 68.902 68.868 0.056 0.000 0.612 3 V N 0.175 119.972 119.914 -0.194 0.000 2.924 3 V HA 0.633 4.749 4.120 -0.006 0.000 0.305 3 V C 0.109 176.052 176.094 -0.252 0.000 1.073 3 V CA 0.084 62.108 62.300 -0.459 0.000 1.098 3 V CB -0.407 31.253 31.823 -0.271 0.000 1.000 3 V HN 0.784 nan 8.190 nan 0.000 0.484 4 F N 1.260 121.167 119.950 -0.072 0.000 2.138 4 F HA 0.659 5.182 4.527 -0.007 0.000 0.212 4 F C 0.792 176.512 175.800 -0.133 0.000 1.162 4 F CA -0.706 57.225 58.000 -0.114 0.000 1.251 4 F CB -0.260 38.661 39.000 -0.133 0.000 1.676 4 F HN 0.311 nan 8.300 nan 0.000 0.409 5 R N 0.928 121.473 120.500 0.074 0.000 2.532 5 R HA 0.454 4.790 4.340 -0.006 0.000 0.297 5 R C -1.438 174.897 176.300 0.057 0.000 0.984 5 R CA -0.472 55.620 56.100 -0.015 0.000 0.884 5 R CB 1.689 31.860 30.300 -0.214 0.000 1.182 5 R HN 0.496 nan 8.270 nan 0.000 0.442 6 Q N 1.968 121.782 119.800 0.023 0.000 2.674 6 Q HA 0.359 4.695 4.340 -0.006 0.000 0.249 6 Q C -0.668 175.357 176.000 0.042 0.000 1.011 6 Q CA -0.161 55.655 55.803 0.022 0.000 0.734 6 Q CB 1.798 30.516 28.738 -0.033 0.000 1.201 6 Q HN 0.559 nan 8.270 nan 0.000 0.498 7 E N 0.414 120.654 120.200 0.066 0.000 2.090 7 E HA 0.257 4.603 4.350 -0.006 0.000 0.221 7 E C -1.249 175.380 176.600 0.048 0.000 1.323 7 E CA -0.875 55.567 56.400 0.070 0.000 0.934 7 E CB 0.951 30.714 29.700 0.104 0.000 1.828 7 E HN 0.100 nan 8.360 nan 0.000 0.519 8 N N 1.353 120.101 118.700 0.081 0.000 2.501 8 N HA 0.133 4.869 4.740 -0.006 0.000 0.245 8 N C 0.305 175.839 175.510 0.041 0.000 0.974 8 N CA 0.046 53.122 53.050 0.045 0.000 0.941 8 N CB 1.723 40.248 38.487 0.063 0.000 1.122 8 N HN 0.330 nan 8.380 nan 0.000 0.507 9 V N 3.530 123.318 119.914 -0.209 0.000 2.453 9 V HA -0.232 3.884 4.120 -0.006 0.000 0.252 9 V C 1.289 177.393 176.094 0.016 0.000 1.068 9 V CA 1.881 63.930 62.300 -0.418 0.000 1.070 9 V CB -0.224 31.141 31.823 -0.764 0.000 0.664 9 V HN 0.623 nan 8.190 nan 0.000 0.461 10 D N 0.276 120.692 120.400 0.026 0.000 2.218 10 D HA -0.205 4.431 4.640 -0.006 0.000 0.194 10 D C 1.623 177.934 176.300 0.018 0.000 1.007 10 D CA 1.875 55.905 54.000 0.050 0.000 0.879 10 D CB -0.318 40.502 40.800 0.033 0.000 0.918 10 D HN 0.568 nan 8.370 nan 0.000 0.449 11 D N -1.370 119.003 120.400 -0.046 0.000 2.363 11 D HA -0.045 4.591 4.640 -0.006 0.000 0.226 11 D C 0.977 176.911 176.300 -0.610 0.000 1.020 11 D CA 0.417 54.216 54.000 -0.335 0.000 0.892 11 D CB 0.133 40.640 40.800 -0.488 0.000 0.900 11 D HN 0.462 nan 8.370 nan 0.000 0.531 12 Y N -1.928 118.438 120.300 0.110 0.000 2.640 12 Y HA 0.198 4.744 4.550 -0.006 0.000 0.274 12 Y C 0.310 176.503 175.900 0.488 0.000 1.164 12 Y CA -0.393 57.875 58.100 0.281 0.000 1.189 12 Y CB 0.786 39.453 38.460 0.345 0.000 1.333 12 Y HN -0.169 nan 8.280 nan 0.000 0.494 13 Y N 1.459 121.821 120.300 0.104 0.000 2.425 13 Y HA 0.394 4.940 4.550 -0.006 0.000 0.344 13 Y C -0.817 175.112 175.900 0.049 0.000 0.969 13 Y CA -1.455 56.688 58.100 0.072 0.000 1.052 13 Y CB 1.683 40.178 38.460 0.058 0.000 1.215 13 Y HN -0.106 nan 8.280 nan 0.000 0.451 14 D N 2.946 123.450 120.400 0.174 0.000 2.460 14 D HA 0.122 4.758 4.640 -0.006 0.000 0.232 14 D C 0.240 176.608 176.300 0.113 0.000 1.079 14 D CA -0.148 53.917 54.000 0.109 0.000 0.864 14 D CB 1.639 42.471 40.800 0.053 0.000 1.048 14 D HN 0.652 nan 8.370 nan 0.000 0.523 15 T N -0.270 114.364 114.554 0.133 0.000 2.652 15 T HA 0.484 4.830 4.350 -0.006 0.000 0.345 15 T C 0.845 175.593 174.700 0.081 0.000 1.051 15 T CA 0.138 62.317 62.100 0.132 0.000 1.021 15 T CB 1.320 70.273 68.868 0.141 0.000 1.141 15 T HN 0.468 nan 8.240 nan 0.000 0.518 16 G N -1.110 107.733 108.800 0.071 0.000 2.637 16 G HA2 0.320 4.276 3.960 -0.006 0.000 0.112 16 G HA3 0.320 4.276 3.960 -0.006 0.000 0.112 16 G C -0.763 174.159 174.900 0.037 0.000 1.181 16 G CA -0.381 44.745 45.100 0.045 0.000 1.150 16 G HN 0.979 nan 8.290 nan 0.000 0.561 17 E N 0.621 120.841 120.200 0.033 0.000 2.492 17 E HA 0.048 4.394 4.350 -0.006 0.000 0.266 17 E C -0.406 176.215 176.600 0.035 0.000 1.047 17 E CA 0.387 56.804 56.400 0.028 0.000 0.968 17 E CB 0.449 30.165 29.700 0.028 0.000 0.960 17 E HN 0.383 nan 8.360 nan 0.000 0.452 18 E N 4.202 124.416 120.200 0.023 0.000 2.028 18 E HA 0.078 4.424 4.350 -0.006 0.000 0.266 18 E C 0.435 177.053 176.600 0.031 0.000 0.962 18 E CA -0.450 55.964 56.400 0.022 0.000 0.784 18 E CB 0.393 30.094 29.700 0.001 0.000 1.114 18 E HN 0.496 nan 8.360 nan 0.000 0.414 19 L N 3.251 124.503 121.223 0.047 0.000 1.961 19 L HA 0.106 4.443 4.340 -0.006 0.000 0.210 19 L C 1.327 178.223 176.870 0.043 0.000 1.072 19 L CA 1.864 56.733 54.840 0.049 0.000 0.749 19 L CB -0.441 41.657 42.059 0.064 0.000 0.889 19 L HN 0.547 nan 8.230 nan 0.000 0.432 20 G N -2.261 106.569 108.800 0.049 0.000 2.718 20 G HA2 0.518 4.474 3.960 -0.006 0.000 0.295 20 G HA3 0.518 4.474 3.960 -0.006 0.000 0.295 20 G C -1.612 173.311 174.900 0.039 0.000 1.421 20 G CA -0.218 44.907 45.100 0.041 0.000 0.902 20 G HN -0.060 nan 8.290 nan 0.000 0.501 21 S N 0.162 115.874 115.700 0.021 0.000 2.779 21 S HA 0.647 5.113 4.470 -0.006 0.000 0.293 21 S C 0.916 175.507 174.600 -0.016 0.000 1.150 21 S CA 0.281 58.486 58.200 0.009 0.000 1.057 21 S CB 0.670 63.867 63.200 -0.005 0.000 1.021 21 S HN 1.238 nan 8.310 nan 0.000 0.485 22 G N 2.293 111.081 108.800 -0.020 0.000 2.961 22 G HA2 0.086 4.042 3.960 -0.006 0.000 0.150 22 G HA3 0.086 4.042 3.960 -0.006 0.000 0.150 22 G C 0.533 175.331 174.900 -0.170 0.000 1.864 22 G CA 0.408 45.466 45.100 -0.071 0.000 0.992 22 G HN 0.683 nan 8.290 nan 0.000 0.458 23 Q N -1.876 117.723 119.800 -0.335 0.000 2.353 23 Q HA 0.249 4.585 4.340 -0.006 0.000 0.240 23 Q C 0.063 175.528 176.000 -0.891 0.000 0.868 23 Q CA 0.077 55.475 55.803 -0.674 0.000 0.944 23 Q CB 0.560 28.707 28.738 -0.986 0.000 1.104 23 Q HN 0.400 nan 8.270 nan 0.000 0.531 24 F N -0.260 119.703 119.950 0.023 0.000 2.671 24 F HA 0.610 5.133 4.527 -0.007 0.000 0.384 24 F C -0.309 175.524 175.800 0.055 0.000 1.351 24 F CA -0.514 57.506 58.000 0.033 0.000 1.151 24 F CB 1.188 40.207 39.000 0.033 0.000 1.147 24 F HN -0.034 nan 8.300 nan 0.000 0.513 25 A N -0.280 122.618 122.820 0.131 0.000 2.549 25 A HA 0.748 5.065 4.320 -0.006 0.000 0.291 25 A C -2.182 175.449 177.584 0.078 0.000 1.034 25 A CA -0.767 51.351 52.037 0.136 0.000 0.655 25 A CB 1.335 20.434 19.000 0.166 0.000 1.299 25 A HN 0.106 nan 8.150 nan 0.000 0.427 26 V N 0.706 120.677 119.914 0.094 0.000 2.841 26 V HA 0.701 4.817 4.120 -0.006 0.000 0.310 26 V C -1.268 174.897 176.094 0.118 0.000 1.090 26 V CA -0.500 61.833 62.300 0.055 0.000 0.930 26 V CB 2.104 33.911 31.823 -0.026 0.000 1.014 26 V HN 1.171 nan 8.190 nan 0.000 0.425 27 V N 6.649 126.623 119.914 0.100 0.000 2.328 27 V HA 0.552 4.668 4.120 -0.006 0.000 0.278 27 V C -0.133 176.032 176.094 0.117 0.000 1.021 27 V CA -0.605 61.775 62.300 0.134 0.000 0.838 27 V CB 1.184 33.072 31.823 0.109 0.000 0.999 27 V HN 0.844 nan 8.190 nan 0.000 0.447 28 K N 4.408 124.909 120.400 0.168 0.000 2.413 28 K HA 0.495 4.811 4.320 -0.006 0.000 0.257 28 K C -0.343 176.355 176.600 0.164 0.000 0.946 28 K CA -0.843 55.526 56.287 0.137 0.000 0.823 28 K CB 2.482 35.048 32.500 0.109 0.000 1.109 28 K HN 0.539 nan 8.250 nan 0.000 0.427 29 K N 0.947 121.419 120.400 0.119 0.000 2.339 29 K HA 0.074 4.391 4.320 -0.006 0.000 0.260 29 K C 0.144 176.826 176.600 0.136 0.000 0.989 29 K CA 0.170 56.527 56.287 0.116 0.000 0.888 29 K CB 0.177 32.720 32.500 0.072 0.000 0.983 29 K HN 0.872 nan 8.250 nan 0.000 0.515 30 C N -0.639 118.738 119.300 0.129 0.000 3.276 30 C HA 0.413 4.869 4.460 -0.006 0.000 0.394 30 C C -0.522 174.500 174.990 0.054 0.000 1.065 30 C CA -1.240 57.856 59.018 0.131 0.000 1.159 30 C CB 1.095 28.978 27.740 0.239 0.000 1.527 30 C HN 1.058 nan 8.230 nan 0.000 0.571 31 R N 1.527 122.020 120.500 -0.011 0.000 2.603 31 R HA 0.778 5.114 4.340 -0.006 0.000 0.225 31 R C -0.079 176.085 176.300 -0.227 0.000 1.300 31 R CA -0.139 55.886 56.100 -0.125 0.000 1.075 31 R CB 1.251 31.495 30.300 -0.094 0.000 1.663 31 R HN 0.936 nan 8.270 nan 0.000 0.546 32 E N -0.840 119.195 120.200 -0.275 0.000 2.428 32 E HA 0.232 4.578 4.350 -0.006 0.000 0.259 32 E C -0.013 176.502 176.600 -0.142 0.000 0.930 32 E CA -0.626 55.545 56.400 -0.380 0.000 0.823 32 E CB 1.790 31.256 29.700 -0.391 0.000 1.403 32 E HN 0.388 nan 8.360 nan 0.000 0.415 33 K N -0.546 119.821 120.400 -0.054 0.000 2.244 33 K HA 0.173 4.489 4.320 -0.006 0.000 0.200 33 K C 0.728 177.325 176.600 -0.005 0.000 1.052 33 K CA 0.454 56.738 56.287 -0.005 0.000 0.980 33 K CB 0.380 32.900 32.500 0.034 0.000 0.838 33 K HN 0.159 nan 8.250 nan 0.000 0.481 34 S N 0.607 116.315 115.700 0.013 0.000 2.562 34 S HA 0.038 4.504 4.470 -0.006 0.000 0.246 34 S C 0.652 175.252 174.600 -0.001 0.000 1.056 34 S CA 0.084 58.296 58.200 0.019 0.000 1.042 34 S CB 0.686 63.921 63.200 0.058 0.000 0.822 34 S HN 0.480 nan 8.310 nan 0.000 0.465 35 T N -3.258 111.270 114.554 -0.043 0.000 3.421 35 T HA 0.297 4.643 4.350 -0.006 0.000 0.277 35 T C 1.494 176.130 174.700 -0.106 0.000 0.867 35 T CA 1.008 63.070 62.100 -0.063 0.000 0.957 35 T CB -0.478 68.351 68.868 -0.065 0.000 1.225 35 T HN 0.630 nan 8.240 nan 0.000 0.544 36 G N 2.018 110.737 108.800 -0.134 0.000 2.189 36 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.267 36 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.267 36 G C 0.151 174.924 174.900 -0.211 0.000 0.975 36 G CA 0.492 45.508 45.100 -0.141 0.000 0.644 36 G HN 0.763 nan 8.290 nan 0.000 0.537 37 L N 1.643 122.683 121.223 -0.306 0.000 2.574 37 L HA 0.125 4.461 4.340 -0.006 0.000 0.281 37 L C 1.306 177.722 176.870 -0.756 0.000 1.212 37 L CA -0.087 54.453 54.840 -0.500 0.000 1.082 37 L CB 0.117 41.836 42.059 -0.566 0.000 1.362 37 L HN 0.314 nan 8.230 nan 0.000 0.451 38 Q N 2.141 121.685 119.800 -0.427 0.000 2.362 38 Q HA -0.099 4.237 4.340 -0.006 0.000 0.305 38 Q C -0.667 175.143 176.000 -0.316 0.000 1.120 38 Q CA 0.871 56.497 55.803 -0.295 0.000 1.011 38 Q CB 0.383 29.037 28.738 -0.140 0.000 1.048 38 Q HN 0.439 nan 8.270 nan 0.000 0.386 39 Y N 0.974 121.257 120.300 -0.028 0.000 3.288 39 Y HA 0.657 5.203 4.550 -0.006 0.000 0.346 39 Y C -0.059 175.874 175.900 0.054 0.000 1.333 39 Y CA -0.735 57.371 58.100 0.009 0.000 0.853 39 Y CB 0.591 39.052 38.460 0.002 0.000 1.155 39 Y HN 0.531 nan 8.280 nan 0.000 0.862 40 A N -0.371 122.643 122.820 0.324 0.000 1.668 40 A HA 0.575 4.891 4.320 -0.006 0.000 0.256 40 A C -1.335 176.373 177.584 0.207 0.000 0.976 40 A CA -0.340 51.836 52.037 0.233 0.000 0.862 40 A CB -0.885 18.222 19.000 0.179 0.000 0.979 40 A HN 0.947 nan 8.150 nan 0.000 0.330 41 A N 2.326 125.282 122.820 0.226 0.000 2.401 41 A HA 0.640 4.956 4.320 -0.006 0.000 0.259 41 A C 0.326 178.015 177.584 0.175 0.000 1.103 41 A CA 0.125 52.203 52.037 0.068 0.000 0.789 41 A CB 0.393 19.302 19.000 -0.153 0.000 1.035 41 A HN 0.874 nan 8.150 nan 0.000 0.491 42 K N 1.879 122.298 120.400 0.032 0.000 2.206 42 K HA 0.587 4.903 4.320 -0.006 0.000 0.264 42 K C -1.789 174.883 176.600 0.120 0.000 0.967 42 K CA -0.377 56.035 56.287 0.208 0.000 0.844 42 K CB 0.582 33.155 32.500 0.122 0.000 1.099 42 K HN 0.492 nan 8.250 nan 0.000 0.441 43 F N 4.857 124.844 119.950 0.061 0.000 2.493 43 F HA 0.476 4.999 4.527 -0.006 0.000 0.329 43 F C -0.110 175.736 175.800 0.077 0.000 1.126 43 F CA -1.057 56.982 58.000 0.064 0.000 0.937 43 F CB 1.063 40.098 39.000 0.057 0.000 1.146 43 F HN 0.219 nan 8.300 nan 0.000 0.442 44 I N 2.836 123.551 120.570 0.242 0.000 2.389 44 I HA 0.299 4.466 4.170 -0.006 0.000 0.288 44 I C -0.147 176.078 176.117 0.180 0.000 0.999 44 I CA -1.272 60.151 61.300 0.204 0.000 1.129 44 I CB 1.721 39.816 38.000 0.158 0.000 1.288 44 I HN 0.353 nan 8.210 nan 0.000 0.444 45 K N 6.737 127.260 120.400 0.205 0.000 2.419 45 K HA 0.098 4.414 4.320 -0.006 0.000 0.282 45 K C 0.139 176.750 176.600 0.019 0.000 1.056 45 K CA 0.539 56.909 56.287 0.138 0.000 1.035 45 K CB 0.346 32.967 32.500 0.203 0.000 0.921 45 K HN 0.441 nan 8.250 nan 0.000 0.472 46 K N 3.304 123.710 120.400 0.009 0.000 3.054 46 K HA 0.241 4.557 4.320 -0.006 0.000 0.348 46 K C -0.172 176.369 176.600 -0.099 0.000 1.024 46 K CA 0.220 56.483 56.287 -0.040 0.000 1.316 46 K CB 0.191 32.688 32.500 -0.004 0.000 1.328 46 K HN 0.470 nan 8.250 nan 0.000 0.534 47 R N 0.232 120.689 120.500 -0.072 0.000 2.522 47 R HA 0.229 4.565 4.340 -0.006 0.000 0.283 47 R C 0.663 176.939 176.300 -0.040 0.000 1.074 47 R CA -0.733 55.321 56.100 -0.077 0.000 0.925 47 R CB 1.502 31.744 30.300 -0.096 0.000 1.205 47 R HN 0.299 nan 8.270 nan 0.000 0.436 48 R N 0.342 120.825 120.500 -0.028 0.000 2.097 48 R HA -0.076 4.260 4.340 -0.006 0.000 0.236 48 R C 0.902 177.192 176.300 -0.017 0.000 1.135 48 R CA 1.864 57.955 56.100 -0.015 0.000 0.934 48 R CB -0.515 29.780 30.300 -0.009 0.000 0.846 48 R HN 0.709 nan 8.270 nan 0.000 0.431 49 T N -1.402 113.140 114.554 -0.020 0.000 2.918 49 T HA 0.360 4.706 4.350 -0.006 0.000 0.286 49 T C 0.386 175.071 174.700 -0.025 0.000 1.026 49 T CA -0.908 61.181 62.100 -0.019 0.000 1.031 49 T CB 2.085 70.945 68.868 -0.013 0.000 1.046 49 T HN -0.022 nan 8.240 nan 0.000 0.479 50 K N 0.678 121.064 120.400 -0.023 0.000 2.732 50 K HA 0.049 4.365 4.320 -0.006 0.000 0.206 50 K C 0.856 177.440 176.600 -0.027 0.000 0.992 50 K CA 0.328 56.599 56.287 -0.027 0.000 1.035 50 K CB -0.224 32.263 32.500 -0.022 0.000 0.843 50 K HN 0.541 nan 8.250 nan 0.000 0.488 51 S N -0.067 115.618 115.700 -0.026 0.000 3.022 51 S HA 0.049 4.515 4.470 -0.006 0.000 0.247 51 S C -0.405 174.181 174.600 -0.023 0.000 0.845 51 S CA -0.573 57.614 58.200 -0.021 0.000 1.104 51 S CB 0.270 63.463 63.200 -0.012 0.000 1.228 51 S HN 0.250 nan 8.310 nan 0.000 0.532 52 S N 1.261 116.940 115.700 -0.036 0.000 2.614 52 S HA 0.433 4.899 4.470 -0.006 0.000 0.265 52 S C 1.372 175.945 174.600 -0.045 0.000 1.303 52 S CA -0.493 57.684 58.200 -0.039 0.000 1.000 52 S CB 0.488 63.656 63.200 -0.054 0.000 0.935 52 S HN 0.614 nan 8.310 nan 0.000 0.551 53 R N 1.183 121.665 120.500 -0.030 0.000 2.404 53 R HA 0.319 4.656 4.340 -0.006 0.000 0.237 53 R C -0.460 175.832 176.300 -0.015 0.000 0.907 53 R CA -0.145 55.948 56.100 -0.012 0.000 1.063 53 R CB -0.236 30.077 30.300 0.021 0.000 1.134 53 R HN 0.295 nan 8.270 nan 0.000 0.529 54 R N 0.933 121.407 120.500 -0.043 0.000 2.337 54 R HA 0.606 4.942 4.340 -0.006 0.000 0.319 54 R C 0.108 176.256 176.300 -0.254 0.000 0.954 54 R CA 0.547 56.639 56.100 -0.014 0.000 0.840 54 R CB 1.544 31.900 30.300 0.093 0.000 1.164 54 R HN 0.419 nan 8.270 nan 0.000 0.472 55 G N 0.218 108.446 108.800 -0.953 0.000 2.358 55 G HA2 -0.010 3.946 3.960 -0.006 0.000 0.198 55 G HA3 -0.010 3.946 3.960 -0.006 0.000 0.198 55 G C -1.567 172.601 174.900 -1.219 0.000 1.220 55 G CA -0.429 44.029 45.100 -1.069 0.000 1.187 55 G HN 0.514 nan 8.290 nan 0.000 0.544 56 V N -0.164 119.450 119.914 -0.499 0.000 3.000 56 V HA 0.642 4.758 4.120 -0.006 0.000 0.300 56 V C 0.433 176.444 176.094 -0.138 0.000 1.251 56 V CA -0.192 61.937 62.300 -0.285 0.000 0.972 56 V CB 1.520 33.257 31.823 -0.144 0.000 1.065 56 V HN 1.250 nan 8.190 nan 0.000 0.431 57 S N 1.490 117.129 115.700 -0.103 0.000 2.606 57 S HA 0.254 4.720 4.470 -0.006 0.000 0.257 57 S C 1.094 175.675 174.600 -0.032 0.000 1.327 57 S CA -0.246 57.916 58.200 -0.065 0.000 0.984 57 S CB 0.857 64.017 63.200 -0.067 0.000 0.941 57 S HN 0.828 nan 8.310 nan 0.000 0.576 58 R N 1.323 121.813 120.500 -0.018 0.000 2.070 58 R HA -0.115 4.221 4.340 -0.006 0.000 0.232 58 R C 2.167 178.473 176.300 0.010 0.000 1.138 58 R CA 2.228 58.335 56.100 0.011 0.000 0.936 58 R CB -0.816 29.490 30.300 0.010 0.000 0.839 58 R HN 0.813 nan 8.270 nan 0.000 0.429 59 E N -0.071 120.121 120.200 -0.013 0.000 2.113 59 E HA -0.294 4.053 4.350 -0.006 0.000 0.210 59 E C 1.402 177.987 176.600 -0.026 0.000 1.040 59 E CA 2.377 58.764 56.400 -0.022 0.000 0.847 59 E CB -0.292 29.373 29.700 -0.058 0.000 0.755 59 E HN 0.408 nan 8.360 nan 0.000 0.459 60 D N -0.252 120.128 120.400 -0.034 0.000 2.117 60 D HA -0.119 4.517 4.640 -0.006 0.000 0.197 60 D C 1.855 178.148 176.300 -0.010 0.000 0.987 60 D CA 1.066 55.048 54.000 -0.030 0.000 0.829 60 D CB -0.149 40.640 40.800 -0.018 0.000 0.961 60 D HN 0.271 nan 8.370 nan 0.000 0.460 61 I N 0.975 121.550 120.570 0.008 0.000 2.040 61 I HA -0.322 3.844 4.170 -0.006 0.000 0.224 61 I C 2.303 178.420 176.117 0.001 0.000 1.038 61 I CA 1.480 62.791 61.300 0.019 0.000 1.330 61 I CB -0.490 37.546 38.000 0.061 0.000 1.076 61 I HN 0.012 nan 8.210 nan 0.000 0.388 62 E N 0.824 121.052 120.200 0.046 0.000 2.312 62 E HA -0.327 4.019 4.350 -0.006 0.000 0.209 62 E C 2.032 178.628 176.600 -0.007 0.000 1.047 62 E CA 1.566 57.992 56.400 0.043 0.000 0.840 62 E CB -0.495 29.276 29.700 0.119 0.000 0.738 62 E HN 0.392 nan 8.360 nan 0.000 0.478 63 R N 0.848 121.339 120.500 -0.016 0.000 2.060 63 R HA -0.151 4.185 4.340 -0.006 0.000 0.225 63 R C 2.375 178.651 176.300 -0.041 0.000 1.155 63 R CA 1.757 57.833 56.100 -0.040 0.000 0.930 63 R CB -0.296 29.951 30.300 -0.088 0.000 0.829 63 R HN 0.346 nan 8.270 nan 0.000 0.433 64 E N -0.104 120.079 120.200 -0.028 0.000 2.233 64 E HA -0.183 4.163 4.350 -0.006 0.000 0.199 64 E C 1.810 178.383 176.600 -0.044 0.000 1.004 64 E CA 1.453 57.856 56.400 0.005 0.000 0.819 64 E CB 0.135 29.857 29.700 0.038 0.000 0.738 64 E HN 0.192 nan 8.360 nan 0.000 0.478 65 V N -0.272 119.589 119.914 -0.088 0.000 2.231 65 V HA -0.211 3.906 4.120 -0.006 0.000 0.240 65 V C 2.275 178.295 176.094 -0.124 0.000 1.039 65 V CA 1.839 64.044 62.300 -0.159 0.000 0.998 65 V CB -0.674 30.988 31.823 -0.269 0.000 0.639 65 V HN 0.269 nan 8.190 nan 0.000 0.451 66 S N -0.814 114.836 115.700 -0.083 0.000 2.465 66 S HA -0.106 4.360 4.470 -0.006 0.000 0.241 66 S C 1.714 176.299 174.600 -0.025 0.000 1.000 66 S CA 1.296 59.469 58.200 -0.045 0.000 0.964 66 S CB -0.443 62.753 63.200 -0.007 0.000 0.763 66 S HN 0.478 nan 8.310 nan 0.000 0.512 67 I N -0.210 120.346 120.570 -0.022 0.000 2.480 67 I HA -0.054 4.112 4.170 -0.006 0.000 0.251 67 I C 1.936 178.025 176.117 -0.046 0.000 1.124 67 I CA 0.460 61.767 61.300 0.012 0.000 1.444 67 I CB -0.140 37.899 38.000 0.065 0.000 1.098 67 I HN 0.263 nan 8.210 nan 0.000 0.428 68 L N 0.927 122.076 121.223 -0.124 0.000 2.034 68 L HA -0.103 4.233 4.340 -0.006 0.000 0.203 68 L C 2.316 179.095 176.870 -0.151 0.000 1.074 68 L CA 1.656 56.358 54.840 -0.230 0.000 0.748 68 L CB -0.613 41.284 42.059 -0.270 0.000 0.905 68 L HN 0.044 nan 8.230 nan 0.000 0.439 69 K N -0.304 120.018 120.400 -0.130 0.000 2.587 69 K HA -0.247 4.069 4.320 -0.006 0.000 0.196 69 K C 1.379 177.941 176.600 -0.063 0.000 1.046 69 K CA 1.359 57.581 56.287 -0.107 0.000 0.930 69 K CB 0.023 32.456 32.500 -0.113 0.000 0.771 69 K HN 0.431 nan 8.250 nan 0.000 0.492 70 E N -0.332 119.843 120.200 -0.041 0.000 2.413 70 E HA 0.117 4.463 4.350 -0.006 0.000 0.203 70 E C 0.242 176.873 176.600 0.051 0.000 0.957 70 E CA -0.199 56.203 56.400 0.004 0.000 0.950 70 E CB 0.334 30.043 29.700 0.016 0.000 0.957 70 E HN 0.267 nan 8.360 nan 0.000 0.497 71 I N 0.414 121.007 120.570 0.040 0.000 3.211 71 I HA 0.189 4.355 4.170 -0.006 0.000 0.297 71 I C 0.031 176.195 176.117 0.077 0.000 1.095 71 I CA -0.296 61.082 61.300 0.130 0.000 1.239 71 I CB 0.391 38.418 38.000 0.046 0.000 1.455 71 I HN -0.140 nan 8.210 nan 0.000 0.630 72 Q N 2.696 122.526 119.800 0.050 0.000 3.115 72 Q HA 0.238 4.574 4.340 -0.006 0.000 0.195 72 Q C -1.384 174.501 176.000 -0.191 0.000 0.832 72 Q CA -0.133 55.647 55.803 -0.037 0.000 1.287 72 Q CB 0.216 28.970 28.738 0.025 0.000 1.605 72 Q HN 0.806 nan 8.270 nan 0.000 0.620 73 H N 2.966 121.812 119.070 -0.375 0.000 3.043 73 H HA 0.288 4.841 4.556 -0.006 0.000 0.317 73 H C -2.579 172.600 175.328 -0.249 0.000 1.321 73 H CA -0.973 54.794 56.048 -0.469 0.000 1.243 73 H CB 1.432 30.530 29.762 -1.108 0.000 1.924 73 H HN 0.340 nan 8.280 nan 0.000 0.527 74 P HA -0.206 nan 4.420 nan 0.000 0.224 74 P C 0.510 177.726 177.300 -0.139 0.000 0.880 74 P CA 1.971 64.791 63.100 -0.466 0.000 1.070 74 P CB -0.011 31.317 31.700 -0.621 0.000 0.652 75 N N -1.160 117.526 118.700 -0.023 0.000 2.786 75 N HA 0.015 4.752 4.740 -0.006 0.000 0.201 75 N C -0.291 175.287 175.510 0.114 0.000 1.405 75 N CA 0.402 53.499 53.050 0.078 0.000 0.959 75 N CB -0.958 37.601 38.487 0.120 0.000 1.092 75 N HN 0.111 nan 8.380 nan 0.000 0.449 76 V N -2.234 117.757 119.914 0.128 0.000 2.447 76 V HA 0.411 4.527 4.120 -0.006 0.000 0.292 76 V C 0.299 176.429 176.094 0.060 0.000 1.021 76 V CA -1.556 60.823 62.300 0.131 0.000 0.850 76 V CB 0.977 32.901 31.823 0.169 0.000 1.005 76 V HN 0.084 nan 8.190 nan 0.000 0.426 77 I N 4.803 125.414 120.570 0.069 0.000 3.224 77 I HA 0.170 4.336 4.170 -0.006 0.000 0.306 77 I C 0.997 177.094 176.117 -0.034 0.000 1.231 77 I CA 1.743 63.060 61.300 0.029 0.000 1.421 77 I CB 1.164 39.199 38.000 0.057 0.000 1.315 77 I HN 1.168 nan 8.210 nan 0.000 0.581 78 T N 5.979 120.512 114.554 -0.035 0.000 2.841 78 T HA 0.546 4.892 4.350 -0.006 0.000 0.276 78 T C -0.707 173.946 174.700 -0.079 0.000 1.003 78 T CA -0.932 61.128 62.100 -0.066 0.000 0.995 78 T CB 1.460 70.301 68.868 -0.045 0.000 1.260 78 T HN 0.692 nan 8.240 nan 0.000 0.581 79 L N 0.783 121.948 121.223 -0.096 0.000 2.356 79 L HA 0.496 4.832 4.340 -0.006 0.000 0.277 79 L C 0.876 177.682 176.870 -0.106 0.000 0.996 79 L CA -0.714 54.061 54.840 -0.109 0.000 0.822 79 L CB 1.639 43.611 42.059 -0.143 0.000 1.256 79 L HN 0.917 nan 8.230 nan 0.000 0.413 80 H N 3.792 122.750 119.070 -0.188 0.000 2.284 80 H HA 0.329 4.882 4.556 -0.006 0.000 0.314 80 H C -0.248 174.975 175.328 -0.176 0.000 1.058 80 H CA 1.140 57.072 56.048 -0.193 0.000 1.394 80 H CB 0.771 30.339 29.762 -0.324 0.000 1.431 80 H HN 0.768 nan 8.280 nan 0.000 0.537 81 E N -0.823 119.367 120.200 -0.016 0.000 2.425 81 E HA 0.370 4.717 4.350 -0.006 0.000 0.272 81 E C -1.507 174.956 176.600 -0.228 0.000 1.061 81 E CA -0.780 55.534 56.400 -0.144 0.000 0.877 81 E CB 2.962 32.582 29.700 -0.133 0.000 1.590 81 E HN 0.013 nan 8.360 nan 0.000 0.462 82 V N 0.792 120.517 119.914 -0.315 0.000 2.487 82 V HA 0.435 4.551 4.120 -0.006 0.000 0.298 82 V C -1.350 174.604 176.094 -0.233 0.000 1.028 82 V CA -0.778 61.325 62.300 -0.329 0.000 0.860 82 V CB 0.991 32.415 31.823 -0.665 0.000 0.991 82 V HN 0.579 nan 8.190 nan 0.000 0.427 83 Y N 3.062 123.311 120.300 -0.085 0.000 2.345 83 Y HA 0.508 5.055 4.550 -0.006 0.000 0.331 83 Y C 0.475 176.388 175.900 0.022 0.000 0.959 83 Y CA -0.600 57.453 58.100 -0.078 0.000 1.204 83 Y CB 1.692 39.996 38.460 -0.261 0.000 1.135 83 Y HN 0.820 nan 8.280 nan 0.000 0.477 84 E N 3.307 123.679 120.200 0.286 0.000 2.183 84 E HA 0.506 4.852 4.350 -0.006 0.000 0.271 84 E C -1.297 175.354 176.600 0.084 0.000 0.919 84 E CA -1.072 55.445 56.400 0.195 0.000 0.781 84 E CB 1.735 31.514 29.700 0.131 0.000 1.140 84 E HN 0.529 nan 8.360 nan 0.000 0.402 85 N N 2.289 121.032 118.700 0.070 0.000 2.357 85 N HA 0.182 4.918 4.740 -0.006 0.000 0.284 85 N C 0.297 175.833 175.510 0.042 0.000 1.236 85 N CA -0.831 52.248 53.050 0.049 0.000 0.774 85 N CB 1.360 39.884 38.487 0.063 0.000 1.534 85 N HN 0.287 nan 8.380 nan 0.000 0.478 86 K N 0.658 121.074 120.400 0.027 0.000 2.007 86 K HA -0.216 4.100 4.320 -0.006 0.000 0.231 86 K C 1.543 178.164 176.600 0.034 0.000 1.044 86 K CA 2.801 59.101 56.287 0.021 0.000 0.996 86 K CB -1.276 31.236 32.500 0.020 0.000 0.738 86 K HN 0.786 nan 8.250 nan 0.000 0.447 87 T N 1.235 115.819 114.554 0.049 0.000 2.607 87 T HA -0.140 4.206 4.350 -0.006 0.000 0.267 87 T C 0.807 175.552 174.700 0.074 0.000 1.049 87 T CA 1.602 63.737 62.100 0.058 0.000 1.162 87 T CB -0.109 68.800 68.868 0.068 0.000 0.863 87 T HN 0.271 nan 8.240 nan 0.000 0.424 88 D N -1.142 119.322 120.400 0.106 0.000 2.614 88 D HA 0.581 5.218 4.640 -0.006 0.000 0.264 88 D C -1.075 175.298 176.300 0.123 0.000 1.092 88 D CA -0.568 53.506 54.000 0.123 0.000 1.071 88 D CB 2.142 43.052 40.800 0.183 0.000 1.443 88 D HN -0.088 nan 8.370 nan 0.000 0.528 89 V N 1.281 121.271 119.914 0.127 0.000 2.417 89 V HA 0.419 4.535 4.120 -0.006 0.000 0.291 89 V C -0.496 175.617 176.094 0.032 0.000 1.024 89 V CA -0.583 61.804 62.300 0.145 0.000 0.861 89 V CB 1.364 33.311 31.823 0.207 0.000 0.985 89 V HN 0.286 nan 8.190 nan 0.000 0.436 90 I N 5.730 126.258 120.570 -0.070 0.000 2.355 90 I HA 0.372 4.538 4.170 -0.006 0.000 0.288 90 I C -0.088 175.892 176.117 -0.228 0.000 0.999 90 I CA -0.170 60.954 61.300 -0.293 0.000 1.163 90 I CB 1.455 38.980 38.000 -0.791 0.000 1.316 90 I HN 0.333 nan 8.210 nan 0.000 0.454 91 L N 6.270 127.386 121.223 -0.179 0.000 2.369 91 L HA 0.266 4.602 4.340 -0.006 0.000 0.279 91 L C -0.004 176.795 176.870 -0.117 0.000 1.108 91 L CA -0.315 54.443 54.840 -0.138 0.000 0.852 91 L CB 0.396 42.410 42.059 -0.075 0.000 1.169 91 L HN 0.452 nan 8.230 nan 0.000 0.452 92 I N 5.947 126.450 120.570 -0.111 0.000 2.206 92 I HA 0.159 4.325 4.170 -0.006 0.000 0.292 92 I C 0.499 176.553 176.117 -0.105 0.000 1.156 92 I CA 0.031 61.286 61.300 -0.076 0.000 1.356 92 I CB -0.277 37.701 38.000 -0.037 0.000 1.494 92 I HN 0.443 nan 8.210 nan 0.000 0.601 93 L N 3.203 124.391 121.223 -0.058 0.000 2.436 93 L HA 0.227 4.563 4.340 -0.006 0.000 0.265 93 L C 1.177 178.036 176.870 -0.018 0.000 1.168 93 L CA -0.436 54.383 54.840 -0.034 0.000 0.815 93 L CB 0.594 42.664 42.059 0.020 0.000 1.109 93 L HN 0.428 nan 8.230 nan 0.000 0.462 94 E N 2.442 122.649 120.200 0.011 0.000 2.341 94 E HA -0.021 4.325 4.350 -0.006 0.000 0.256 94 E C -0.493 176.199 176.600 0.154 0.000 1.125 94 E CA -0.664 55.795 56.400 0.098 0.000 0.939 94 E CB 0.598 30.340 29.700 0.070 0.000 0.991 94 E HN 0.290 nan 8.360 nan 0.000 0.458 95 L N 5.686 127.073 121.223 0.273 0.000 2.640 95 L HA -0.047 4.289 4.340 -0.006 0.000 0.280 95 L C -1.047 175.893 176.870 0.116 0.000 1.229 95 L CA 0.675 55.632 54.840 0.195 0.000 0.919 95 L CB 0.543 42.721 42.059 0.198 0.000 1.168 95 L HN 0.240 nan 8.230 nan 0.000 0.496 96 V N 4.371 124.340 119.914 0.091 0.000 3.074 96 V HA 0.889 5.005 4.120 -0.006 0.000 0.314 96 V C 0.372 176.498 176.094 0.053 0.000 1.117 96 V CA -0.045 62.292 62.300 0.062 0.000 1.014 96 V CB 1.396 33.255 31.823 0.060 0.000 1.057 96 V HN 0.913 nan 8.190 nan 0.000 0.438 97 A N 0.440 123.280 122.820 0.034 0.000 2.709 97 A HA 0.444 4.760 4.320 -0.006 0.000 0.212 97 A C 1.497 179.093 177.584 0.019 0.000 1.280 97 A CA 0.644 52.700 52.037 0.031 0.000 1.034 97 A CB -0.169 18.849 19.000 0.029 0.000 1.255 97 A HN 1.114 nan 8.150 nan 0.000 0.547 98 G N 0.119 108.919 108.800 0.001 0.000 2.471 98 G HA2 0.377 4.333 3.960 -0.006 0.000 0.219 98 G HA3 0.377 4.333 3.960 -0.006 0.000 0.219 98 G C 1.403 176.301 174.900 -0.003 0.000 1.125 98 G CA 1.291 46.375 45.100 -0.027 0.000 0.775 98 G HN 1.833 nan 8.290 nan 0.000 0.548 99 G N 0.086 108.895 108.800 0.014 0.000 2.527 99 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.268 99 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.268 99 G C -0.168 174.749 174.900 0.028 0.000 1.175 99 G CA 0.077 45.196 45.100 0.031 0.000 0.962 99 G HN 0.498 nan 8.290 nan 0.000 0.560 100 E N 0.949 121.178 120.200 0.048 0.000 2.105 100 E HA 0.342 4.688 4.350 -0.006 0.000 0.285 100 E C 1.470 178.107 176.600 0.062 0.000 1.055 100 E CA -0.303 56.142 56.400 0.075 0.000 0.843 100 E CB 1.313 31.095 29.700 0.136 0.000 1.067 100 E HN 0.563 nan 8.360 nan 0.000 0.398 101 L N 5.765 126.990 121.223 0.003 0.000 2.081 101 L HA -0.218 4.118 4.340 -0.006 0.000 0.212 101 L C 1.695 178.619 176.870 0.091 0.000 1.080 101 L CA 1.797 56.598 54.840 -0.065 0.000 0.754 101 L CB -0.607 41.271 42.059 -0.301 0.000 0.893 101 L HN 0.624 nan 8.230 nan 0.000 0.433 102 F N 0.481 120.419 119.950 -0.019 0.000 2.287 102 F HA -0.220 4.303 4.527 -0.006 0.000 0.301 102 F C 1.747 177.576 175.800 0.048 0.000 1.069 102 F CA 1.937 59.948 58.000 0.018 0.000 1.372 102 F CB -0.483 38.521 39.000 0.007 0.000 1.056 102 F HN 0.291 nan 8.300 nan 0.000 0.523 103 D N -0.795 119.514 120.400 -0.152 0.000 2.468 103 D HA -0.069 4.567 4.640 -0.006 0.000 0.243 103 D C 1.988 178.250 176.300 -0.064 0.000 0.994 103 D CA 1.191 55.057 54.000 -0.224 0.000 0.932 103 D CB -0.810 39.926 40.800 -0.107 0.000 1.078 103 D HN 0.251 nan 8.370 nan 0.000 0.473 104 F N 1.675 121.565 119.950 -0.100 0.000 2.082 104 F HA -0.246 4.277 4.527 -0.006 0.000 0.298 104 F C 1.851 177.628 175.800 -0.039 0.000 1.091 104 F CA 1.490 59.459 58.000 -0.052 0.000 1.230 104 F CB -0.300 38.683 39.000 -0.028 0.000 0.983 104 F HN 0.028 nan 8.300 nan 0.000 0.485 105 L N -0.219 121.006 121.223 0.004 0.000 2.418 105 L HA 0.179 4.516 4.340 -0.006 0.000 0.218 105 L C 2.384 179.175 176.870 -0.133 0.000 1.125 105 L CA 0.993 55.761 54.840 -0.121 0.000 0.835 105 L CB -0.705 41.443 42.059 0.149 0.000 0.953 105 L HN 0.274 nan 8.230 nan 0.000 0.454 106 A N 1.465 124.184 122.820 -0.168 0.000 1.893 106 A HA -0.354 3.963 4.320 -0.006 0.000 0.222 106 A C 2.127 179.618 177.584 -0.154 0.000 1.309 106 A CA 2.573 54.471 52.037 -0.230 0.000 0.681 106 A CB -1.145 17.649 19.000 -0.343 0.000 0.842 106 A HN 0.731 nan 8.150 nan 0.000 0.468 107 E N 0.606 120.714 120.200 -0.153 0.000 2.284 107 E HA -0.236 4.110 4.350 -0.006 0.000 0.200 107 E C 0.672 177.212 176.600 -0.100 0.000 1.008 107 E CA 1.758 58.088 56.400 -0.118 0.000 0.829 107 E CB -0.352 29.273 29.700 -0.124 0.000 0.744 107 E HN 0.684 nan 8.360 nan 0.000 0.491 108 K N 0.934 121.267 120.400 -0.110 0.000 2.969 108 K HA 0.152 4.468 4.320 -0.006 0.000 0.222 108 K C 0.971 177.550 176.600 -0.035 0.000 1.172 108 K CA 0.545 56.786 56.287 -0.077 0.000 1.192 108 K CB 0.171 32.613 32.500 -0.096 0.000 1.111 108 K HN 0.313 nan 8.250 nan 0.000 0.457 109 E N 0.430 120.613 120.200 -0.027 0.000 3.848 109 E HA -0.402 3.944 4.350 -0.006 0.000 0.326 109 E C 0.986 177.614 176.600 0.046 0.000 1.382 109 E CA 2.660 59.065 56.400 0.010 0.000 1.859 109 E CB -1.547 28.150 29.700 -0.004 0.000 1.665 109 E HN 0.569 nan 8.360 nan 0.000 0.299 110 S N -1.156 114.568 115.700 0.040 0.000 4.225 110 S HA 0.872 5.338 4.470 -0.006 0.000 0.215 110 S C 1.141 175.792 174.600 0.085 0.000 1.051 110 S CA 0.014 58.257 58.200 0.072 0.000 1.729 110 S CB 1.156 64.379 63.200 0.039 0.000 0.892 110 S HN 1.282 nan 8.310 nan 0.000 0.720 111 L N -0.242 121.036 121.223 0.092 0.000 3.329 111 L HA 0.490 4.826 4.340 -0.006 0.000 0.222 111 L C -1.391 175.521 176.870 0.071 0.000 1.876 111 L CA 0.113 55.013 54.840 0.100 0.000 1.997 111 L CB 0.923 43.082 42.059 0.167 0.000 1.937 111 L HN 0.979 nan 8.230 nan 0.000 0.576 112 T N -2.690 111.909 114.554 0.075 0.000 3.293 112 T HA 0.233 4.579 4.350 -0.006 0.000 0.320 112 T C 0.281 175.003 174.700 0.037 0.000 0.995 112 T CA -0.444 61.684 62.100 0.045 0.000 1.041 112 T CB 1.773 70.649 68.868 0.014 0.000 1.058 112 T HN 0.598 nan 8.240 nan 0.000 0.453 113 E N 1.241 121.478 120.200 0.060 0.000 2.196 113 E HA -0.331 4.015 4.350 -0.006 0.000 0.222 113 E C 1.655 178.161 176.600 -0.158 0.000 1.072 113 E CA 2.233 58.646 56.400 0.021 0.000 0.902 113 E CB 0.107 29.848 29.700 0.069 0.000 0.780 113 E HN 0.721 nan 8.360 nan 0.000 0.467 114 E N 0.157 120.275 120.200 -0.136 0.000 2.017 114 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 114 E C 2.023 178.535 176.600 -0.147 0.000 0.997 114 E CA 1.287 57.586 56.400 -0.168 0.000 0.804 114 E CB -0.272 29.358 29.700 -0.116 0.000 0.757 114 E HN 0.420 nan 8.360 nan 0.000 0.448 115 E N 0.691 120.835 120.200 -0.095 0.000 2.204 115 E HA -0.121 4.225 4.350 -0.006 0.000 0.195 115 E C 1.919 178.466 176.600 -0.087 0.000 0.990 115 E CA 0.703 57.042 56.400 -0.102 0.000 0.821 115 E CB -0.058 29.613 29.700 -0.048 0.000 0.750 115 E HN 0.171 nan 8.360 nan 0.000 0.477 116 A N 1.749 124.564 122.820 -0.008 0.000 1.821 116 A HA -0.238 4.078 4.320 -0.006 0.000 0.215 116 A C 2.549 180.173 177.584 0.066 0.000 1.216 116 A CA 2.576 54.675 52.037 0.103 0.000 0.615 116 A CB -1.589 17.501 19.000 0.150 0.000 0.862 116 A HN 0.390 nan 8.150 nan 0.000 0.450 117 T N -1.768 112.727 114.554 -0.098 0.000 2.774 117 T HA -0.305 4.041 4.350 -0.006 0.000 0.264 117 T C 1.469 176.137 174.700 -0.053 0.000 1.037 117 T CA 1.945 63.950 62.100 -0.158 0.000 1.152 117 T CB -0.753 67.813 68.868 -0.503 0.000 0.842 117 T HN 0.483 nan 8.240 nan 0.000 0.483 118 E N 0.607 120.736 120.200 -0.118 0.000 2.114 118 E HA -0.113 4.234 4.350 -0.006 0.000 0.199 118 E C 1.831 178.393 176.600 -0.064 0.000 1.008 118 E CA 1.429 57.731 56.400 -0.162 0.000 0.810 118 E CB -0.506 29.004 29.700 -0.318 0.000 0.739 118 E HN 0.773 nan 8.360 nan 0.000 0.456 119 F N -0.195 119.775 119.950 0.033 0.000 2.270 119 F HA -0.103 4.420 4.527 -0.007 0.000 0.295 119 F C 2.379 178.232 175.800 0.089 0.000 1.087 119 F CA -0.262 57.773 58.000 0.057 0.000 1.365 119 F CB 0.052 39.099 39.000 0.078 0.000 1.056 119 F HN 0.041 nan 8.300 nan 0.000 0.506 120 L N 1.339 122.758 121.223 0.326 0.000 1.970 120 L HA -0.243 4.093 4.340 -0.006 0.000 0.212 120 L C 1.918 178.931 176.870 0.239 0.000 1.071 120 L CA 2.090 57.111 54.840 0.301 0.000 0.751 120 L CB -0.996 41.294 42.059 0.384 0.000 0.889 120 L HN 0.132 nan 8.230 nan 0.000 0.432 121 K N -0.746 119.757 120.400 0.172 0.000 2.589 121 K HA -0.184 4.132 4.320 -0.006 0.000 0.195 121 K C 1.838 178.514 176.600 0.128 0.000 1.040 121 K CA 0.597 56.960 56.287 0.127 0.000 0.950 121 K CB 0.012 32.540 32.500 0.047 0.000 0.781 121 K HN 0.548 nan 8.250 nan 0.000 0.486 122 Q N 0.156 120.052 119.800 0.160 0.000 2.226 122 Q HA 0.043 4.379 4.340 -0.006 0.000 0.199 122 Q C 2.109 178.196 176.000 0.145 0.000 0.945 122 Q CA 0.731 56.625 55.803 0.151 0.000 0.861 122 Q CB 0.220 29.078 28.738 0.201 0.000 0.953 122 Q HN 0.361 nan 8.270 nan 0.000 0.490 123 I N 0.567 121.224 120.570 0.146 0.000 2.233 123 I HA -0.235 3.931 4.170 -0.006 0.000 0.243 123 I C 2.222 178.416 176.117 0.128 0.000 1.093 123 I CA 0.776 62.142 61.300 0.110 0.000 1.380 123 I CB -0.528 37.523 38.000 0.085 0.000 1.067 123 I HN 0.091 nan 8.210 nan 0.000 0.413 124 L N 1.078 122.405 121.223 0.173 0.000 2.064 124 L HA -0.280 4.056 4.340 -0.006 0.000 0.216 124 L C 2.111 179.112 176.870 0.217 0.000 1.077 124 L CA 1.930 56.898 54.840 0.213 0.000 0.766 124 L CB -1.074 41.134 42.059 0.248 0.000 0.890 124 L HN 0.367 nan 8.230 nan 0.000 0.435 125 N N -0.194 118.617 118.700 0.185 0.000 2.250 125 N HA -0.072 4.664 4.740 -0.006 0.000 0.181 125 N C 1.904 177.537 175.510 0.204 0.000 1.017 125 N CA 1.069 54.232 53.050 0.187 0.000 0.866 125 N CB -0.246 38.331 38.487 0.150 0.000 0.985 125 N HN 0.296 nan 8.380 nan 0.000 0.429 126 G N 0.284 109.189 108.800 0.175 0.000 2.402 126 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.216 126 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.216 126 G C 1.475 176.366 174.900 -0.014 0.000 1.162 126 G CA 0.892 46.069 45.100 0.129 0.000 0.777 126 G HN 0.152 nan 8.290 nan 0.000 0.539 127 V N -0.111 119.775 119.914 -0.047 0.000 2.307 127 V HA -0.150 3.966 4.120 -0.006 0.000 0.245 127 V C 2.195 178.021 176.094 -0.445 0.000 1.045 127 V CA 1.582 63.717 62.300 -0.274 0.000 1.024 127 V CB -1.167 30.506 31.823 -0.251 0.000 0.651 127 V HN 0.413 nan 8.190 nan 0.000 0.449 128 Y N 0.729 120.877 120.300 -0.253 0.000 1.888 128 Y HA -0.505 4.041 4.550 -0.006 0.000 0.236 128 Y C 2.573 178.418 175.900 -0.091 0.000 1.145 128 Y CA 2.802 60.861 58.100 -0.067 0.000 1.055 128 Y CB -0.933 37.569 38.460 0.070 0.000 0.893 128 Y HN 0.281 nan 8.280 nan 0.000 0.506 129 Y N 0.487 120.934 120.300 0.246 0.000 2.150 129 Y HA -0.457 4.089 4.550 -0.006 0.000 0.264 129 Y C 2.077 177.947 175.900 -0.050 0.000 1.278 129 Y CA 2.479 60.594 58.100 0.025 0.000 1.089 129 Y CB -0.994 37.156 38.460 -0.516 0.000 0.903 129 Y HN 0.320 nan 8.280 nan 0.000 0.513 130 L N -1.363 119.812 121.223 -0.080 0.000 1.943 130 L HA -0.320 4.016 4.340 -0.006 0.000 0.215 130 L C 2.569 179.348 176.870 -0.152 0.000 1.074 130 L CA 1.622 56.371 54.840 -0.152 0.000 0.759 130 L CB -1.277 40.740 42.059 -0.069 0.000 0.888 130 L HN 0.352 nan 8.230 nan 0.000 0.433 131 H N -0.326 118.659 119.070 -0.141 0.000 2.315 131 H HA -0.282 4.271 4.556 -0.006 0.000 0.284 131 H C 2.433 177.630 175.328 -0.220 0.000 1.102 131 H CA 2.068 57.996 56.048 -0.199 0.000 1.159 131 H CB -1.083 28.507 29.762 -0.286 0.000 1.382 131 H HN 0.255 nan 8.280 nan 0.000 0.542 132 S N 0.156 115.767 115.700 -0.149 0.000 2.571 132 S HA -0.042 4.424 4.470 -0.006 0.000 0.245 132 S C 1.600 176.128 174.600 -0.120 0.000 0.976 132 S CA 0.301 58.418 58.200 -0.139 0.000 0.954 132 S CB -0.436 62.700 63.200 -0.106 0.000 0.756 132 S HN 0.280 nan 8.310 nan 0.000 0.535 133 L N 0.428 121.562 121.223 -0.150 0.000 2.906 133 L HA 0.333 4.669 4.340 -0.006 0.000 0.255 133 L C 0.239 177.066 176.870 -0.072 0.000 1.166 133 L CA -0.220 54.525 54.840 -0.158 0.000 0.977 133 L CB 0.154 42.026 42.059 -0.311 0.000 1.313 133 L HN 0.105 nan 8.230 nan 0.000 0.549 134 Q N 1.508 121.279 119.800 -0.048 0.000 2.454 134 Q HA -0.150 4.186 4.340 -0.006 0.000 0.341 134 Q C -0.570 175.446 176.000 0.027 0.000 1.437 134 Q CA 1.009 56.802 55.803 -0.017 0.000 0.935 134 Q CB -1.277 27.450 28.738 -0.019 0.000 1.164 134 Q HN 0.510 nan 8.270 nan 0.000 0.373 135 I N -0.078 120.519 120.570 0.045 0.000 2.678 135 I HA 0.339 4.506 4.170 -0.006 0.000 0.269 135 I C 0.508 176.694 176.117 0.115 0.000 1.323 135 I CA -0.364 61.000 61.300 0.106 0.000 0.982 135 I CB 1.006 39.083 38.000 0.127 0.000 1.321 135 I HN 0.296 nan 8.210 nan 0.000 0.519 136 A N 3.448 126.309 122.820 0.067 0.000 2.346 136 A HA 0.211 4.527 4.320 -0.006 0.000 0.255 136 A C 0.841 178.471 177.584 0.077 0.000 1.113 136 A CA 0.451 52.483 52.037 -0.008 0.000 0.798 136 A CB 0.307 19.111 19.000 -0.327 0.000 1.073 136 A HN 0.826 nan 8.150 nan 0.000 0.502 137 H N -2.203 116.800 119.070 -0.112 0.000 2.393 137 H HA 0.126 4.678 4.556 -0.007 0.000 0.301 137 H C 0.217 175.604 175.328 0.097 0.000 1.019 137 H CA 1.134 57.134 56.048 -0.080 0.000 1.311 137 H CB 0.271 29.915 29.762 -0.197 0.000 1.475 137 H HN 0.686 nan 8.280 nan 0.000 0.572 138 F N -0.167 119.814 119.950 0.052 0.000 2.511 138 F HA -0.266 4.256 4.527 -0.007 0.000 0.625 138 F C 1.336 177.118 175.800 -0.030 0.000 0.499 138 F CA 1.412 59.419 58.000 0.012 0.000 1.029 138 F CB -1.127 37.867 39.000 -0.010 0.000 1.823 138 F HN 0.283 nan 8.300 nan 0.000 0.261 139 D N 1.001 121.386 120.400 -0.025 0.000 2.360 139 D HA 0.188 4.824 4.640 -0.006 0.000 0.210 139 D C 0.589 176.935 176.300 0.077 0.000 1.047 139 D CA 0.211 54.182 54.000 -0.048 0.000 0.854 139 D CB 0.020 40.660 40.800 -0.268 0.000 0.936 139 D HN 0.214 nan 8.370 nan 0.000 0.514 140 L N 2.135 123.514 121.223 0.260 0.000 2.894 140 L HA -0.130 4.206 4.340 -0.006 0.000 0.286 140 L C 0.499 177.334 176.870 -0.058 0.000 1.077 140 L CA 0.787 55.700 54.840 0.121 0.000 1.070 140 L CB -0.621 41.491 42.059 0.088 0.000 1.470 140 L HN -0.003 nan 8.230 nan 0.000 0.452 141 K N 2.371 122.669 120.400 -0.169 0.000 2.502 141 K HA 0.508 4.824 4.320 -0.006 0.000 0.257 141 K C -2.613 173.766 176.600 -0.368 0.000 0.938 141 K CA -1.943 54.062 56.287 -0.470 0.000 0.819 141 K CB 1.772 33.935 32.500 -0.563 0.000 1.333 141 K HN -0.209 nan 8.250 nan 0.000 0.434 142 P HA -0.291 nan 4.420 nan 0.000 0.221 142 P C 0.477 177.714 177.300 -0.105 0.000 1.160 142 P CA 1.673 64.614 63.100 -0.266 0.000 0.933 142 P CB 0.126 31.542 31.700 -0.474 0.000 0.793 143 E N -1.159 118.972 120.200 -0.115 0.000 2.284 143 E HA -0.192 4.154 4.350 -0.006 0.000 0.200 143 E C 1.569 178.174 176.600 0.009 0.000 1.008 143 E CA 1.273 57.675 56.400 0.003 0.000 0.829 143 E CB -0.952 28.745 29.700 -0.004 0.000 0.744 143 E HN 0.522 nan 8.360 nan 0.000 0.491 144 N N -0.588 118.097 118.700 -0.025 0.000 2.387 144 N HA 0.080 4.816 4.740 -0.006 0.000 0.176 144 N C 0.222 175.739 175.510 0.012 0.000 1.022 144 N CA -0.218 52.840 53.050 0.013 0.000 0.883 144 N CB 0.319 38.823 38.487 0.029 0.000 1.019 144 N HN 0.101 nan 8.380 nan 0.000 0.435 145 I N 2.498 123.056 120.570 -0.019 0.000 2.906 145 I HA -0.133 4.034 4.170 -0.006 0.000 0.301 145 I C -0.136 175.967 176.117 -0.022 0.000 1.221 145 I CA 1.091 62.372 61.300 -0.030 0.000 1.435 145 I CB 0.215 38.183 38.000 -0.052 0.000 1.345 145 I HN 0.096 nan 8.210 nan 0.000 0.558 146 M N 6.955 126.538 119.600 -0.029 0.000 2.421 146 M HA 0.361 4.837 4.480 -0.006 0.000 0.287 146 M C -1.237 175.029 176.300 -0.057 0.000 1.183 146 M CA -0.977 54.304 55.300 -0.031 0.000 0.916 146 M CB 2.149 34.756 32.600 0.011 0.000 1.701 146 M HN 0.172 nan 8.290 nan 0.000 0.470 147 L N 1.963 123.130 121.223 -0.093 0.000 2.421 147 L HA 0.363 4.699 4.340 -0.006 0.000 0.263 147 L C 0.992 177.831 176.870 -0.052 0.000 1.122 147 L CA 0.220 54.997 54.840 -0.106 0.000 0.804 147 L CB 0.626 42.556 42.059 -0.215 0.000 1.150 147 L HN 0.743 nan 8.230 nan 0.000 0.457 148 L N 0.686 121.887 121.223 -0.037 0.000 2.591 148 L HA 0.193 4.529 4.340 -0.006 0.000 0.228 148 L C -0.382 176.477 176.870 -0.018 0.000 1.133 148 L CA 0.568 55.400 54.840 -0.015 0.000 0.880 148 L CB 0.129 42.185 42.059 -0.006 0.000 1.033 148 L HN 0.660 nan 8.230 nan 0.000 0.450 149 D N -0.824 119.553 120.400 -0.038 0.000 2.633 149 D HA 0.051 4.687 4.640 -0.006 0.000 0.198 149 D C 0.209 176.479 176.300 -0.051 0.000 1.273 149 D CA -0.378 53.607 54.000 -0.025 0.000 0.830 149 D CB 1.054 41.845 40.800 -0.016 0.000 1.771 149 D HN 0.059 nan 8.370 nan 0.000 0.547 150 R N 1.848 122.336 120.500 -0.021 0.000 2.323 150 R HA 0.115 4.451 4.340 -0.006 0.000 0.198 150 R C 0.999 177.341 176.300 0.069 0.000 0.988 150 R CA 0.207 56.301 56.100 -0.011 0.000 1.041 150 R CB 0.256 30.617 30.300 0.102 0.000 0.926 150 R HN 0.258 nan 8.270 nan 0.000 0.476 151 N N 0.580 119.305 118.700 0.042 0.000 2.482 151 N HA 0.024 4.761 4.740 -0.006 0.000 0.179 151 N C 0.487 176.026 175.510 0.047 0.000 1.039 151 N CA 0.150 53.240 53.050 0.065 0.000 0.884 151 N CB 0.326 38.843 38.487 0.049 0.000 1.113 151 N HN -0.117 nan 8.380 nan 0.000 0.440 152 V N 4.873 124.796 119.914 0.015 0.000 2.902 152 V HA -0.104 4.012 4.120 -0.006 0.000 0.297 152 V C -0.661 175.445 176.094 0.020 0.000 1.230 152 V CA -0.172 62.132 62.300 0.008 0.000 1.344 152 V CB 0.429 32.248 31.823 -0.008 0.000 0.889 152 V HN 0.238 nan 8.190 nan 0.000 0.515 153 P HA -0.142 nan 4.420 nan 0.000 0.216 153 P C 0.082 177.390 177.300 0.014 0.000 1.150 153 P CA 1.437 64.551 63.100 0.024 0.000 0.843 153 P CB 0.194 31.898 31.700 0.006 0.000 0.787 154 K N -0.576 119.814 120.400 -0.017 0.000 2.507 154 K HA 0.637 4.953 4.320 -0.006 0.000 0.252 154 K C -3.234 173.346 176.600 -0.034 0.000 0.943 154 K CA -2.455 53.797 56.287 -0.058 0.000 0.808 154 K CB 1.908 34.356 32.500 -0.086 0.000 1.142 154 K HN -0.186 nan 8.250 nan 0.000 0.426 155 P HA 0.287 nan 4.420 nan 0.000 0.278 155 P C -1.154 176.216 177.300 0.116 0.000 1.238 155 P CA -0.836 62.295 63.100 0.052 0.000 0.794 155 P CB 0.720 32.453 31.700 0.054 0.000 0.955 156 R N 2.246 122.780 120.500 0.057 0.000 2.275 156 R HA 0.379 4.715 4.340 -0.006 0.000 0.326 156 R C 0.177 176.502 176.300 0.041 0.000 0.973 156 R CA -0.709 55.424 56.100 0.055 0.000 0.854 156 R CB -0.528 29.777 30.300 0.009 0.000 1.156 156 R HN 0.551 nan 8.270 nan 0.000 0.487 157 I N -0.545 120.064 120.570 0.064 0.000 3.378 157 I HA 0.328 4.494 4.170 -0.006 0.000 0.284 157 I C -0.106 176.022 176.117 0.019 0.000 1.157 157 I CA -0.389 60.914 61.300 0.006 0.000 1.193 157 I CB 0.708 38.695 38.000 -0.020 0.000 1.461 157 I HN 0.190 nan 8.210 nan 0.000 0.674 158 K N 1.655 122.064 120.400 0.015 0.000 2.213 158 K HA 0.682 4.999 4.320 -0.006 0.000 0.254 158 K C -1.103 175.526 176.600 0.049 0.000 1.062 158 K CA -0.770 55.542 56.287 0.043 0.000 0.884 158 K CB 1.908 34.438 32.500 0.050 0.000 1.437 158 K HN 0.658 nan 8.250 nan 0.000 0.464 159 I N 1.389 122.018 120.570 0.097 0.000 2.656 159 I HA 0.387 4.554 4.170 -0.006 0.000 0.292 159 I C -1.001 175.309 176.117 0.322 0.000 1.144 159 I CA -0.873 60.478 61.300 0.085 0.000 1.038 159 I CB 1.725 39.740 38.000 0.025 0.000 1.244 159 I HN 0.523 nan 8.210 nan 0.000 0.420 160 I N 1.166 121.905 120.570 0.280 0.000 3.437 160 I HA 0.591 4.757 4.170 -0.006 0.000 0.319 160 I C -0.405 175.936 176.117 0.373 0.000 1.259 160 I CA -1.046 60.584 61.300 0.551 0.000 0.927 160 I CB 0.431 38.611 38.000 0.301 0.000 1.322 160 I HN 0.497 nan 8.210 nan 0.000 0.473 161 D N 0.228 120.875 120.400 0.410 0.000 2.775 161 D HA -0.195 4.441 4.640 -0.006 0.000 0.235 161 D C -0.653 175.723 176.300 0.127 0.000 1.120 161 D CA 0.594 54.726 54.000 0.221 0.000 0.708 161 D CB -1.033 39.828 40.800 0.103 0.000 1.084 161 D HN 0.457 nan 8.370 nan 0.000 0.434 162 F N -0.037 119.994 119.950 0.135 0.000 2.626 162 F HA 0.333 4.856 4.527 -0.007 0.000 0.374 162 F C 1.958 177.753 175.800 -0.009 0.000 1.184 162 F CA 0.471 58.510 58.000 0.064 0.000 1.339 162 F CB -0.136 38.952 39.000 0.146 0.000 1.730 162 F HN 0.118 nan 8.300 nan 0.000 0.650 163 G N 0.400 109.218 108.800 0.030 0.000 2.508 163 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.212 163 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.212 163 G C 1.545 176.451 174.900 0.010 0.000 1.206 163 G CA -0.022 45.100 45.100 0.037 0.000 0.822 163 G HN 0.382 nan 8.290 nan 0.000 0.550 164 L N 1.309 122.516 121.223 -0.027 0.000 2.141 164 L HA 0.144 4.480 4.340 -0.006 0.000 0.209 164 L C 2.111 179.065 176.870 0.140 0.000 1.094 164 L CA 0.241 55.093 54.840 0.020 0.000 0.763 164 L CB -0.891 41.175 42.059 0.013 0.000 0.908 164 L HN 0.249 nan 8.230 nan 0.000 0.437 165 A N 0.095 122.956 122.820 0.068 0.000 2.616 165 A HA -0.028 4.289 4.320 -0.006 0.000 0.234 165 A C -0.048 177.693 177.584 0.261 0.000 1.024 165 A CA 0.918 53.068 52.037 0.189 0.000 0.758 165 A CB -0.275 18.856 19.000 0.219 0.000 0.939 165 A HN 0.437 nan 8.150 nan 0.000 0.510 166 H N 1.105 120.325 119.070 0.250 0.000 3.079 166 H HA 0.310 4.863 4.556 -0.006 0.000 0.356 166 H C -0.855 174.577 175.328 0.174 0.000 1.221 166 H CA -0.951 55.221 56.048 0.207 0.000 1.185 166 H CB 1.199 31.093 29.762 0.221 0.000 1.882 166 H HN 0.622 nan 8.280 nan 0.000 0.543 167 K N 3.342 124.074 120.400 0.554 0.000 2.447 167 K HA 0.075 4.391 4.320 -0.006 0.000 0.281 167 K C 0.736 177.431 176.600 0.159 0.000 1.031 167 K CA -0.139 56.316 56.287 0.280 0.000 1.019 167 K CB 0.253 32.903 32.500 0.249 0.000 0.918 167 K HN 0.403 nan 8.250 nan 0.000 0.476 168 I N 2.529 123.156 120.570 0.094 0.000 3.904 168 I HA -0.053 4.113 4.170 -0.006 0.000 0.333 168 I C 1.162 177.266 176.117 -0.021 0.000 1.361 168 I CA -0.022 61.292 61.300 0.024 0.000 1.116 168 I CB -0.566 37.435 38.000 0.003 0.000 1.028 168 I HN 0.469 nan 8.210 nan 0.000 0.398 169 D N 1.603 122.022 120.400 0.031 0.000 2.177 169 D HA -0.234 4.402 4.640 -0.006 0.000 0.189 169 D C 1.704 177.966 176.300 -0.064 0.000 1.002 169 D CA 2.208 56.228 54.000 0.034 0.000 0.845 169 D CB 0.138 41.025 40.800 0.146 0.000 0.960 169 D HN 0.315 nan 8.370 nan 0.000 0.447 170 F N -1.889 118.058 119.950 -0.006 0.000 1.901 170 F HA 0.305 4.827 4.527 -0.008 0.000 0.239 170 F C 0.807 176.583 175.800 -0.040 0.000 1.133 170 F CA 0.700 58.689 58.000 -0.018 0.000 1.271 170 F CB 0.026 39.019 39.000 -0.012 0.000 1.652 170 F HN 0.108 nan 8.300 nan 0.000 0.543 171 G N 1.745 110.666 108.800 0.203 0.000 3.222 171 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.685 171 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.685 171 G C -0.642 174.261 174.900 0.006 0.000 1.498 171 G CA 0.042 45.165 45.100 0.038 0.000 1.195 171 G HN 0.648 nan 8.290 nan 0.000 0.602 172 N N 0.811 119.511 118.700 -0.000 0.000 3.245 172 N HA 0.304 5.040 4.740 -0.006 0.000 0.296 172 N C 0.010 175.493 175.510 -0.046 0.000 1.254 172 N CA -0.418 52.615 53.050 -0.030 0.000 1.190 172 N CB 0.814 39.307 38.487 0.010 0.000 1.460 172 N HN 0.562 nan 8.380 nan 0.000 0.538 173 E N 0.970 121.109 120.200 -0.102 0.000 2.672 173 E HA -0.103 4.243 4.350 -0.006 0.000 0.234 173 E C -0.464 176.133 176.600 -0.004 0.000 1.162 173 E CA 0.408 56.734 56.400 -0.124 0.000 0.952 173 E CB -0.245 29.411 29.700 -0.073 0.000 0.987 173 E HN 0.425 nan 8.360 nan 0.000 0.507 174 F N 2.699 122.631 119.950 -0.030 0.000 2.808 174 F HA 0.106 4.631 4.527 -0.004 0.000 0.257 174 F C 1.522 177.339 175.800 0.029 0.000 1.286 174 F CA -0.435 57.578 58.000 0.021 0.000 0.999 174 F CB 0.095 39.137 39.000 0.071 0.000 2.005 174 F HN 0.265 nan 8.300 nan 0.000 0.528 175 K N 1.011 121.704 120.400 0.489 0.000 3.187 175 K HA -0.471 3.845 4.320 -0.006 0.000 0.293 175 K C 0.850 177.487 176.600 0.061 0.000 1.117 175 K CA 1.785 58.143 56.287 0.119 0.000 0.922 175 K CB -2.526 29.979 32.500 0.008 0.000 1.307 175 K HN 0.769 nan 8.250 nan 0.000 0.411 176 N N 0.282 119.012 118.700 0.050 0.000 1.691 176 N HA -0.359 4.378 4.740 -0.006 0.000 0.146 176 N C 0.783 176.224 175.510 -0.116 0.000 0.436 176 N CA 3.429 56.435 53.050 -0.073 0.000 1.237 176 N CB -0.650 37.781 38.487 -0.094 0.000 1.356 176 N HN 0.598 nan 8.380 nan 0.000 0.422 177 I N -4.239 116.236 120.570 -0.159 0.000 9.058 177 I HA -0.349 3.817 4.170 -0.006 0.000 0.306 177 I C 0.017 175.981 176.117 -0.255 0.000 1.996 177 I CA 1.008 62.245 61.300 -0.105 0.000 1.985 177 I CB -0.767 37.254 38.000 0.034 0.000 3.927 177 I HN 0.332 nan 8.210 nan 0.000 0.248 178 F N -0.079 119.863 119.950 -0.012 0.000 2.452 178 F HA 0.777 5.301 4.527 -0.005 0.000 0.353 178 F C 0.954 176.740 175.800 -0.023 0.000 1.089 178 F CA 0.453 58.445 58.000 -0.013 0.000 1.080 178 F CB 1.387 40.395 39.000 0.015 0.000 1.399 178 F HN 0.540 nan 8.300 nan 0.000 0.492 179 G N -0.685 108.268 108.800 0.256 0.000 2.677 179 G HA2 0.455 4.412 3.960 -0.006 0.000 0.291 179 G HA3 0.455 4.412 3.960 -0.006 0.000 0.291 179 G C -1.869 173.143 174.900 0.187 0.000 1.435 179 G CA -0.738 44.458 45.100 0.160 0.000 0.826 179 G HN 0.408 nan 8.290 nan 0.000 0.491 180 T N 2.898 117.570 114.554 0.196 0.000 2.729 180 T HA 0.351 4.697 4.350 -0.006 0.000 0.296 180 T C -1.392 173.422 174.700 0.189 0.000 0.928 180 T CA -0.774 61.452 62.100 0.211 0.000 1.045 180 T CB 1.636 70.679 68.868 0.292 0.000 0.902 180 T HN 0.197 nan 8.240 nan 0.000 0.500 181 P HA -0.183 nan 4.420 nan 0.000 0.222 181 P C 0.864 178.167 177.300 0.004 0.000 1.139 181 P CA 1.106 64.241 63.100 0.059 0.000 0.794 181 P CB 0.265 31.991 31.700 0.043 0.000 0.750 182 E N -2.695 117.469 120.200 -0.060 0.000 2.485 182 E HA 0.059 4.405 4.350 -0.006 0.000 0.213 182 E C 0.722 177.012 176.600 -0.517 0.000 0.923 182 E CA 0.162 56.332 56.400 -0.383 0.000 1.054 182 E CB 0.301 29.531 29.700 -0.784 0.000 1.077 182 E HN 0.184 nan 8.360 nan 0.000 0.509 183 F N 0.520 120.569 119.950 0.165 0.000 2.831 183 F HA 0.185 4.708 4.527 -0.007 0.000 0.334 183 F C 0.574 176.575 175.800 0.334 0.000 1.071 183 F CA -0.564 57.564 58.000 0.212 0.000 1.172 183 F CB 0.514 39.577 39.000 0.104 0.000 1.054 183 F HN -0.196 nan 8.300 nan 0.000 0.572 184 V N 0.709 120.864 119.914 0.402 0.000 2.763 184 V HA 0.541 4.657 4.120 -0.006 0.000 0.306 184 V C 0.608 176.845 176.094 0.237 0.000 1.059 184 V CA -1.452 61.027 62.300 0.299 0.000 1.138 184 V CB -0.098 31.812 31.823 0.145 0.000 0.940 184 V HN 0.188 nan 8.190 nan 0.000 0.489 185 A N 4.658 127.509 122.820 0.053 0.000 2.407 185 A HA 0.525 4.841 4.320 -0.006 0.000 0.248 185 A C -0.750 176.465 177.584 -0.616 0.000 1.082 185 A CA -1.004 50.604 52.037 -0.715 0.000 0.785 185 A CB -0.167 18.541 19.000 -0.485 0.000 1.020 185 A HN 0.796 nan 8.150 nan 0.000 0.489 186 P HA -0.341 nan 4.420 nan 0.000 0.216 186 P C 1.395 178.445 177.300 -0.417 0.000 1.151 186 P CA 2.300 65.044 63.100 -0.593 0.000 0.953 186 P CB -0.072 31.233 31.700 -0.657 0.000 0.789 187 E N -0.436 119.540 120.200 -0.373 0.000 2.172 187 E HA -0.268 4.078 4.350 -0.006 0.000 0.213 187 E C 1.871 178.320 176.600 -0.252 0.000 1.051 187 E CA 1.954 58.195 56.400 -0.265 0.000 0.860 187 E CB -1.743 27.869 29.700 -0.146 0.000 0.755 187 E HN 0.277 nan 8.360 nan 0.000 0.462 188 I N 1.451 121.904 120.570 -0.195 0.000 2.179 188 I HA -0.219 3.947 4.170 -0.006 0.000 0.242 188 I C 2.808 178.801 176.117 -0.207 0.000 1.088 188 I CA 0.940 62.137 61.300 -0.171 0.000 1.357 188 I CB -0.638 37.299 38.000 -0.104 0.000 1.051 188 I HN -0.070 nan 8.210 nan 0.000 0.409 189 V N 0.544 120.326 119.914 -0.220 0.000 2.469 189 V HA -0.249 3.867 4.120 -0.006 0.000 0.251 189 V C 0.469 176.388 176.094 -0.292 0.000 1.064 189 V CA 1.664 63.835 62.300 -0.215 0.000 1.066 189 V CB -1.053 30.642 31.823 -0.213 0.000 0.667 189 V HN 0.512 nan 8.190 nan 0.000 0.461 190 N N 0.643 119.073 118.700 -0.451 0.000 2.626 190 N HA 0.369 5.105 4.740 -0.006 0.000 0.242 190 N C -0.969 173.808 175.510 -1.221 0.000 1.005 190 N CA -0.664 51.889 53.050 -0.829 0.000 0.905 190 N CB 0.814 38.749 38.487 -0.919 0.000 1.128 190 N HN 0.442 nan 8.380 nan 0.000 0.512 191 Y N 0.312 120.560 120.300 -0.087 0.000 2.993 191 Y HA -0.279 4.268 4.550 -0.005 0.000 0.206 191 Y C -0.355 175.494 175.900 -0.085 0.000 1.256 191 Y CA -0.497 57.553 58.100 -0.083 0.000 0.808 191 Y CB -2.645 35.773 38.460 -0.071 0.000 1.211 191 Y HN 0.532 nan 8.280 nan 0.000 0.417 192 E N -0.457 119.706 120.200 -0.061 0.000 1.906 192 E HA -0.205 4.141 4.350 -0.006 0.000 0.168 192 E C -1.310 175.276 176.600 -0.022 0.000 1.352 192 E CA 1.025 57.383 56.400 -0.071 0.000 0.615 192 E CB -0.463 29.189 29.700 -0.079 0.000 1.036 192 E HN 0.653 nan 8.360 nan 0.000 0.294 193 P HA 0.176 nan 4.420 nan 0.000 0.231 193 P C 0.476 177.820 177.300 0.073 0.000 1.257 193 P CA 0.051 63.168 63.100 0.028 0.000 0.656 193 P CB 0.374 32.077 31.700 0.005 0.000 0.993 194 L N -5.364 115.943 121.223 0.140 0.000 2.409 194 L HA 0.451 4.787 4.340 -0.006 0.000 0.307 194 L C -0.845 176.135 176.870 0.183 0.000 0.653 194 L CA -0.408 54.637 54.840 0.342 0.000 1.165 194 L CB -0.141 42.051 42.059 0.222 0.000 1.695 194 L HN 0.541 nan 8.230 nan 0.000 0.335 195 G N 0.129 108.955 108.800 0.044 0.000 2.777 195 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.686 195 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.686 195 G C -0.187 174.548 174.900 -0.274 0.000 1.177 195 G CA -0.092 44.939 45.100 -0.114 0.000 0.775 195 G HN 1.032 nan 8.290 nan 0.000 0.613 196 L N -1.437 119.648 121.223 -0.231 0.000 2.492 196 L HA 0.409 4.745 4.340 -0.006 0.000 0.223 196 L C 1.901 178.604 176.870 -0.278 0.000 1.132 196 L CA 1.435 56.127 54.840 -0.248 0.000 0.850 196 L CB -0.160 41.754 42.059 -0.243 0.000 0.966 196 L HN 0.463 nan 8.230 nan 0.000 0.454 197 E N 1.438 121.517 120.200 -0.201 0.000 2.427 197 E HA 0.030 4.376 4.350 -0.006 0.000 0.196 197 E C 2.251 178.823 176.600 -0.047 0.000 1.028 197 E CA 0.992 57.314 56.400 -0.130 0.000 0.864 197 E CB -0.112 29.534 29.700 -0.090 0.000 0.813 197 E HN 0.627 nan 8.360 nan 0.000 0.514 198 A N 0.763 123.535 122.820 -0.079 0.000 1.903 198 A HA -0.111 4.206 4.320 -0.006 0.000 0.213 198 A C 1.504 179.139 177.584 0.084 0.000 1.185 198 A CA 1.184 53.224 52.037 0.005 0.000 0.628 198 A CB -0.266 18.702 19.000 -0.054 0.000 0.830 198 A HN 0.061 nan 8.150 nan 0.000 0.446 199 D N -0.219 120.168 120.400 -0.021 0.000 2.182 199 D HA -0.129 4.507 4.640 -0.006 0.000 0.201 199 D C 1.587 177.969 176.300 0.136 0.000 0.986 199 D CA 1.077 55.127 54.000 0.083 0.000 0.847 199 D CB -0.161 40.745 40.800 0.177 0.000 0.942 199 D HN 0.265 nan 8.370 nan 0.000 0.467 200 M N -0.976 118.683 119.600 0.098 0.000 2.628 200 M HA -0.002 4.475 4.480 -0.006 0.000 0.232 200 M C 1.501 177.870 176.300 0.115 0.000 1.128 200 M CA 0.267 55.619 55.300 0.086 0.000 1.040 200 M CB -0.713 31.905 32.600 0.031 0.000 1.608 200 M HN 0.346 nan 8.290 nan 0.000 0.507 201 W N 1.073 122.374 121.300 0.001 0.000 2.644 201 W HA -0.072 4.585 4.660 -0.005 0.000 0.279 201 W C 2.135 178.689 176.519 0.058 0.000 1.164 201 W CA 1.414 58.772 57.345 0.022 0.000 1.457 201 W CB -0.287 29.198 29.460 0.041 0.000 1.087 201 W HN 0.364 nan 8.180 nan 0.000 0.573 202 S N 1.644 117.481 115.700 0.229 0.000 2.354 202 S HA -0.295 4.172 4.470 -0.006 0.000 0.219 202 S C 1.943 176.536 174.600 -0.011 0.000 1.035 202 S CA 1.781 60.064 58.200 0.137 0.000 1.037 202 S CB -1.312 61.987 63.200 0.164 0.000 0.956 202 S HN 0.284 nan 8.310 nan 0.000 0.428 203 I N 2.445 123.023 120.570 0.015 0.000 2.300 203 I HA -0.155 4.011 4.170 -0.006 0.000 0.252 203 I C 2.731 178.779 176.117 -0.115 0.000 1.119 203 I CA 1.329 62.623 61.300 -0.010 0.000 1.384 203 I CB -0.864 37.167 38.000 0.052 0.000 1.062 203 I HN 0.573 nan 8.210 nan 0.000 0.426 204 G N -0.242 108.424 108.800 -0.224 0.000 2.534 204 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.217 204 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.217 204 G C 1.549 176.227 174.900 -0.371 0.000 1.128 204 G CA 0.573 45.442 45.100 -0.385 0.000 0.784 204 G HN 0.262 nan 8.290 nan 0.000 0.542 205 V N 1.137 120.856 119.914 -0.324 0.000 2.283 205 V HA -0.027 4.089 4.120 -0.006 0.000 0.239 205 V C 2.652 178.703 176.094 -0.073 0.000 1.035 205 V CA 1.030 63.163 62.300 -0.279 0.000 1.018 205 V CB -0.697 31.033 31.823 -0.154 0.000 0.658 205 V HN 0.297 nan 8.190 nan 0.000 0.459 206 I N 0.888 121.449 120.570 -0.015 0.000 2.121 206 I HA -0.369 3.797 4.170 -0.006 0.000 0.243 206 I C 2.488 178.662 176.117 0.096 0.000 1.047 206 I CA 2.316 63.634 61.300 0.030 0.000 1.308 206 I CB -0.848 37.153 38.000 0.001 0.000 1.015 206 I HN 0.361 nan 8.210 nan 0.000 0.410 207 T N -0.614 113.991 114.554 0.087 0.000 2.996 207 T HA -0.228 4.118 4.350 -0.006 0.000 0.271 207 T C 1.436 176.241 174.700 0.176 0.000 1.126 207 T CA 1.253 63.453 62.100 0.166 0.000 1.103 207 T CB -0.331 68.619 68.868 0.136 0.000 0.870 207 T HN 0.477 nan 8.240 nan 0.000 0.528 208 Y N 0.217 120.507 120.300 -0.017 0.000 2.479 208 Y HA 0.349 4.896 4.550 -0.006 0.000 0.283 208 Y C 1.632 177.595 175.900 0.105 0.000 1.109 208 Y CA -0.196 57.933 58.100 0.048 0.000 1.239 208 Y CB -0.115 38.299 38.460 -0.077 0.000 1.108 208 Y HN 0.146 nan 8.280 nan 0.000 0.548 209 I N -0.033 120.760 120.570 0.371 0.000 2.296 209 I HA -0.198 3.969 4.170 -0.006 0.000 0.242 209 I C 2.340 178.548 176.117 0.152 0.000 1.087 209 I CA 0.958 62.404 61.300 0.243 0.000 1.393 209 I CB -0.453 37.644 38.000 0.161 0.000 1.093 209 I HN 0.192 nan 8.210 nan 0.000 0.421 210 L N 1.105 122.431 121.223 0.173 0.000 2.369 210 L HA -0.207 4.129 4.340 -0.006 0.000 0.220 210 L C 1.346 178.330 176.870 0.189 0.000 1.119 210 L CA 1.544 56.503 54.840 0.198 0.000 0.780 210 L CB -0.046 42.148 42.059 0.224 0.000 0.906 210 L HN 0.333 nan 8.230 nan 0.000 0.442 211 L N -3.801 117.508 121.223 0.143 0.000 3.229 211 L HA 0.350 4.686 4.340 -0.006 0.000 0.286 211 L C 1.081 177.902 176.870 -0.081 0.000 1.239 211 L CA 0.294 55.196 54.840 0.103 0.000 1.035 211 L CB 0.186 42.374 42.059 0.215 0.000 1.408 211 L HN 0.119 nan 8.230 nan 0.000 0.593 212 S N -2.075 113.525 115.700 -0.165 0.000 2.560 212 S HA 0.264 4.730 4.470 -0.006 0.000 0.281 212 S C 1.211 175.751 174.600 -0.101 0.000 1.075 212 S CA 0.441 58.403 58.200 -0.397 0.000 1.295 212 S CB 0.536 63.104 63.200 -1.053 0.000 1.156 212 S HN 0.474 nan 8.310 nan 0.000 0.627 213 G N 1.554 110.369 108.800 0.026 0.000 2.372 213 G HA2 0.258 4.214 3.960 -0.006 0.000 0.297 213 G HA3 0.258 4.214 3.960 -0.006 0.000 0.297 213 G C 0.125 175.090 174.900 0.108 0.000 1.005 213 G CA 0.086 45.268 45.100 0.138 0.000 1.173 213 G HN 1.800 nan 8.290 nan 0.000 0.511 214 A N -0.200 122.615 122.820 -0.008 0.000 2.483 214 A HA 0.696 5.013 4.320 -0.006 0.000 0.298 214 A C 0.184 177.767 177.584 -0.002 0.000 1.052 214 A CA 0.418 52.342 52.037 -0.189 0.000 0.978 214 A CB 0.243 18.805 19.000 -0.730 0.000 1.506 214 A HN 1.309 nan 8.150 nan 0.000 0.388 215 S N 3.888 119.543 115.700 -0.076 0.000 2.552 215 S HA 0.285 4.751 4.470 -0.006 0.000 0.289 215 S C -0.645 173.791 174.600 -0.274 0.000 1.304 215 S CA 0.202 58.295 58.200 -0.178 0.000 1.063 215 S CB 0.699 63.773 63.200 -0.211 0.000 0.848 215 S HN 0.717 nan 8.310 nan 0.000 0.499 216 P HA 0.058 nan 4.420 nan 0.000 0.222 216 P C 0.432 177.442 177.300 -0.483 0.000 1.157 216 P CA 1.058 63.683 63.100 -0.792 0.000 0.816 216 P CB 0.146 30.878 31.700 -1.614 0.000 0.813 217 F N -1.074 118.743 119.950 -0.223 0.000 2.667 217 F HA 0.291 4.814 4.527 -0.006 0.000 0.288 217 F C 1.311 177.023 175.800 -0.147 0.000 1.086 217 F CA -1.450 56.452 58.000 -0.163 0.000 1.297 217 F CB -1.512 37.400 39.000 -0.145 0.000 1.059 217 F HN -0.265 nan 8.300 nan 0.000 0.624 218 L N 1.295 122.492 121.223 -0.043 0.000 2.685 218 L HA 0.257 4.593 4.340 -0.006 0.000 0.305 218 L C 0.541 177.397 176.870 -0.023 0.000 1.258 218 L CA 0.757 55.558 54.840 -0.065 0.000 0.876 218 L CB -0.082 41.911 42.059 -0.110 0.000 1.124 218 L HN 0.296 nan 8.230 nan 0.000 0.507 219 G N 2.456 111.247 108.800 -0.016 0.000 2.818 219 G HA2 0.349 4.305 3.960 -0.006 0.000 0.286 219 G HA3 0.349 4.305 3.960 -0.006 0.000 0.286 219 G C -0.123 174.774 174.900 -0.005 0.000 1.364 219 G CA -0.072 45.024 45.100 -0.006 0.000 0.938 219 G HN 0.646 nan 8.290 nan 0.000 0.490 220 D N -0.645 119.755 120.400 -0.001 0.000 2.149 220 D HA 0.051 4.687 4.640 -0.006 0.000 0.198 220 D C 1.312 177.613 176.300 0.003 0.000 0.990 220 D CA 1.497 55.499 54.000 0.003 0.000 0.839 220 D CB 0.171 40.974 40.800 0.005 0.000 0.948 220 D HN 0.330 nan 8.370 nan 0.000 0.460 221 T N -1.092 113.463 114.554 0.001 0.000 2.940 221 T HA 0.219 4.565 4.350 -0.006 0.000 0.288 221 T C 0.763 175.463 174.700 0.001 0.000 1.045 221 T CA -0.906 61.196 62.100 0.002 0.000 1.018 221 T CB 2.753 71.622 68.868 0.002 0.000 1.151 221 T HN -0.192 nan 8.240 nan 0.000 0.529 222 K N 0.708 121.111 120.400 0.005 0.000 1.968 222 K HA -0.187 4.129 4.320 -0.006 0.000 0.222 222 K C 2.534 179.136 176.600 0.003 0.000 1.043 222 K CA 1.661 57.953 56.287 0.008 0.000 0.991 222 K CB -0.329 32.182 32.500 0.017 0.000 0.744 222 K HN 0.707 nan 8.250 nan 0.000 0.445 223 Q N 1.124 120.927 119.800 0.004 0.000 2.065 223 Q HA -0.334 4.002 4.340 -0.006 0.000 0.213 223 Q C 1.862 177.854 176.000 -0.014 0.000 1.012 223 Q CA 2.424 58.224 55.803 -0.004 0.000 0.876 223 Q CB -0.936 27.800 28.738 -0.003 0.000 0.954 223 Q HN 0.603 nan 8.270 nan 0.000 0.413 224 E N 0.392 120.585 120.200 -0.012 0.000 2.114 224 E HA -0.198 4.148 4.350 -0.006 0.000 0.199 224 E C 1.849 178.436 176.600 -0.021 0.000 1.008 224 E CA 2.120 58.511 56.400 -0.016 0.000 0.810 224 E CB -0.024 29.671 29.700 -0.009 0.000 0.739 224 E HN 0.582 nan 8.360 nan 0.000 0.456 225 T N 1.106 115.651 114.554 -0.015 0.000 2.520 225 T HA -0.200 4.146 4.350 -0.006 0.000 0.258 225 T C 1.869 176.548 174.700 -0.034 0.000 1.125 225 T CA 1.682 63.775 62.100 -0.012 0.000 1.206 225 T CB -0.555 68.308 68.868 -0.009 0.000 0.864 225 T HN 0.185 nan 8.240 nan 0.000 0.400 226 L N 0.950 122.151 121.223 -0.036 0.000 2.166 226 L HA -0.360 3.976 4.340 -0.006 0.000 0.228 226 L C 2.836 179.647 176.870 -0.099 0.000 1.101 226 L CA 1.828 56.630 54.840 -0.064 0.000 0.821 226 L CB -1.032 40.997 42.059 -0.051 0.000 0.908 226 L HN 0.363 nan 8.230 nan 0.000 0.447 227 A N -0.549 122.225 122.820 -0.078 0.000 2.148 227 A HA -0.232 4.084 4.320 -0.006 0.000 0.222 227 A C 2.002 179.515 177.584 -0.118 0.000 1.161 227 A CA 2.155 54.140 52.037 -0.086 0.000 0.662 227 A CB -0.582 18.383 19.000 -0.059 0.000 0.799 227 A HN 0.635 nan 8.150 nan 0.000 0.466 228 N N -0.571 118.051 118.700 -0.130 0.000 2.368 228 N HA -0.026 4.710 4.740 -0.006 0.000 0.178 228 N C 1.721 176.976 175.510 -0.425 0.000 1.021 228 N CA 1.282 54.219 53.050 -0.189 0.000 0.875 228 N CB -0.109 38.339 38.487 -0.065 0.000 1.020 228 N HN 0.303 nan 8.380 nan 0.000 0.433 229 V N 2.283 121.947 119.914 -0.418 0.000 2.229 229 V HA -0.240 3.876 4.120 -0.006 0.000 0.243 229 V C 2.676 178.539 176.094 -0.385 0.000 1.042 229 V CA 2.127 64.109 62.300 -0.530 0.000 1.000 229 V CB -1.009 30.679 31.823 -0.225 0.000 0.637 229 V HN 0.393 nan 8.190 nan 0.000 0.446 230 S N 1.682 117.212 115.700 -0.283 0.000 2.408 230 S HA -0.351 4.115 4.470 -0.006 0.000 0.241 230 S C 1.945 176.404 174.600 -0.235 0.000 1.080 230 S CA 2.182 60.229 58.200 -0.254 0.000 1.109 230 S CB -0.845 62.237 63.200 -0.196 0.000 0.966 230 S HN 0.708 nan 8.310 nan 0.000 0.449 231 A N 0.563 123.249 122.820 -0.224 0.000 2.030 231 A HA 0.549 4.865 4.320 -0.006 0.000 0.215 231 A C 1.050 178.507 177.584 -0.211 0.000 1.164 231 A CA 0.503 52.426 52.037 -0.190 0.000 0.697 231 A CB -0.340 18.564 19.000 -0.159 0.000 0.827 231 A HN 1.179 nan 8.150 nan 0.000 0.457 232 V N 0.406 120.140 119.914 -0.300 0.000 4.660 232 V HA -0.212 3.904 4.120 -0.006 0.000 0.398 232 V C 0.054 175.989 176.094 -0.265 0.000 0.675 232 V CA 1.213 63.346 62.300 -0.277 0.000 1.614 232 V CB -2.146 29.648 31.823 -0.049 0.000 1.958 232 V HN 0.812 nan 8.190 nan 0.000 0.477 233 N N 2.960 121.503 118.700 -0.261 0.000 2.696 233 N HA 0.379 5.116 4.740 -0.006 0.000 0.308 233 N C 0.303 175.743 175.510 -0.116 0.000 1.915 233 N CA -0.677 52.234 53.050 -0.232 0.000 0.906 233 N CB 0.465 38.861 38.487 -0.153 0.000 1.284 233 N HN 0.819 nan 8.380 nan 0.000 0.488 234 Y N 0.003 120.365 120.300 0.104 0.000 2.223 234 Y HA 0.326 4.872 4.550 -0.007 0.000 0.352 234 Y C 0.082 175.896 175.900 -0.144 0.000 1.293 234 Y CA -0.421 57.669 58.100 -0.017 0.000 1.601 234 Y CB 0.468 38.803 38.460 -0.207 0.000 1.407 234 Y HN 0.152 nan 8.280 nan 0.000 0.639 235 E N 0.620 120.944 120.200 0.207 0.000 2.647 235 E HA 0.226 4.572 4.350 -0.006 0.000 0.320 235 E C -2.217 174.397 176.600 0.022 0.000 0.951 235 E CA -0.657 55.807 56.400 0.106 0.000 0.809 235 E CB 0.633 30.391 29.700 0.097 0.000 1.295 235 E HN 0.540 nan 8.360 nan 0.000 0.407 236 F N 2.996 123.040 119.950 0.157 0.000 2.502 236 F HA 0.164 4.687 4.527 -0.006 0.000 0.371 236 F C 0.955 176.929 175.800 0.290 0.000 1.083 236 F CA -0.033 58.004 58.000 0.061 0.000 1.174 236 F CB 0.588 39.442 39.000 -0.244 0.000 1.096 236 F HN 0.246 nan 8.300 nan 0.000 0.545 237 E N 3.228 123.837 120.200 0.682 0.000 2.259 237 E HA 0.009 4.355 4.350 -0.006 0.000 0.281 237 E C 0.428 177.312 176.600 0.472 0.000 1.037 237 E CA -0.025 56.668 56.400 0.489 0.000 0.854 237 E CB 0.975 30.942 29.700 0.444 0.000 1.051 237 E HN 0.591 nan 8.360 nan 0.000 0.409 238 D N 2.696 123.284 120.400 0.312 0.000 2.173 238 D HA -0.200 4.436 4.640 -0.006 0.000 0.205 238 D C 1.353 177.752 176.300 0.164 0.000 1.002 238 D CA 1.354 55.487 54.000 0.222 0.000 0.881 238 D CB 0.067 40.955 40.800 0.148 0.000 1.062 238 D HN 0.562 nan 8.370 nan 0.000 0.459 239 E N -1.502 118.756 120.200 0.097 0.000 2.324 239 E HA -0.244 4.102 4.350 -0.006 0.000 0.205 239 E C 1.191 177.687 176.600 -0.173 0.000 1.031 239 E CA 1.013 57.386 56.400 -0.045 0.000 0.836 239 E CB -0.068 29.582 29.700 -0.083 0.000 0.742 239 E HN 0.446 nan 8.360 nan 0.000 0.491 240 Y N -2.819 117.485 120.300 0.007 0.000 2.449 240 Y HA 0.165 4.711 4.550 -0.006 0.000 0.254 240 Y C 0.735 176.422 175.900 -0.355 0.000 1.140 240 Y CA 0.163 58.174 58.100 -0.148 0.000 1.272 240 Y CB 0.706 39.093 38.460 -0.123 0.000 1.114 240 Y HN 0.009 nan 8.280 nan 0.000 0.525 241 F N -3.486 116.542 119.950 0.130 0.000 2.938 241 F HA 0.040 4.563 4.527 -0.006 0.000 0.370 241 F C 2.092 177.899 175.800 0.012 0.000 0.981 241 F CA 0.308 58.345 58.000 0.061 0.000 1.108 241 F CB -0.065 38.994 39.000 0.098 0.000 1.086 241 F HN -0.200 nan 8.300 nan 0.000 0.569 242 S N 1.145 116.957 115.700 0.186 0.000 2.444 242 S HA -0.377 4.089 4.470 -0.006 0.000 0.274 242 S C 1.112 175.760 174.600 0.080 0.000 1.130 242 S CA 2.157 60.418 58.200 0.102 0.000 1.243 242 S CB -0.884 62.349 63.200 0.055 0.000 1.166 242 S HN 0.498 nan 8.310 nan 0.000 0.439 243 N N 1.618 120.356 118.700 0.063 0.000 3.193 243 N HA 0.111 4.847 4.740 -0.006 0.000 0.312 243 N C -1.204 174.360 175.510 0.089 0.000 1.261 243 N CA 0.004 53.087 53.050 0.054 0.000 1.208 243 N CB -0.045 38.459 38.487 0.029 0.000 1.471 243 N HN 0.389 nan 8.380 nan 0.000 0.548 244 T N -0.304 114.311 114.554 0.101 0.000 2.886 244 T HA 0.162 4.508 4.350 -0.006 0.000 0.292 244 T C 0.002 174.721 174.700 0.031 0.000 1.012 244 T CA -0.871 61.300 62.100 0.117 0.000 0.982 244 T CB 1.595 70.601 68.868 0.231 0.000 1.018 244 T HN 0.179 nan 8.240 nan 0.000 0.451 245 S N 1.753 117.499 115.700 0.077 0.000 2.465 245 S HA 0.393 4.859 4.470 -0.006 0.000 0.280 245 S C 1.737 176.322 174.600 -0.026 0.000 1.232 245 S CA -0.356 57.884 58.200 0.065 0.000 1.066 245 S CB 0.726 64.034 63.200 0.181 0.000 0.929 245 S HN 0.895 nan 8.310 nan 0.000 0.494 246 A N 4.471 127.252 122.820 -0.064 0.000 1.985 246 A HA -0.160 4.156 4.320 -0.006 0.000 0.223 246 A C 1.988 179.524 177.584 -0.080 0.000 1.189 246 A CA 1.947 53.911 52.037 -0.121 0.000 0.658 246 A CB -0.973 17.988 19.000 -0.064 0.000 0.820 246 A HN 0.902 nan 8.150 nan 0.000 0.464 247 L N -1.138 120.103 121.223 0.029 0.000 1.976 247 L HA -0.219 4.117 4.340 -0.006 0.000 0.209 247 L C 3.151 180.009 176.870 -0.021 0.000 1.071 247 L CA 1.265 56.176 54.840 0.120 0.000 0.746 247 L CB -0.873 41.338 42.059 0.254 0.000 0.890 247 L HN 0.438 nan 8.230 nan 0.000 0.432 248 A N 0.235 123.037 122.820 -0.030 0.000 1.903 248 A HA -0.290 4.026 4.320 -0.006 0.000 0.219 248 A C 2.309 179.520 177.584 -0.620 0.000 1.191 248 A CA 2.250 53.917 52.037 -0.617 0.000 0.638 248 A CB -0.560 18.530 19.000 0.150 0.000 0.823 248 A HN 0.375 nan 8.150 nan 0.000 0.451 249 K N -0.992 119.167 120.400 -0.402 0.000 1.971 249 K HA -0.246 4.070 4.320 -0.006 0.000 0.221 249 K C 1.852 178.300 176.600 -0.255 0.000 1.050 249 K CA 1.695 57.697 56.287 -0.475 0.000 0.967 249 K CB -0.619 31.398 32.500 -0.805 0.000 0.733 249 K HN 0.498 nan 8.250 nan 0.000 0.445 250 D N -0.010 120.292 120.400 -0.164 0.000 2.569 250 D HA -0.272 4.364 4.640 -0.006 0.000 0.191 250 D C 1.489 177.741 176.300 -0.080 0.000 1.042 250 D CA 1.950 55.932 54.000 -0.031 0.000 0.873 250 D CB -0.267 40.596 40.800 0.106 0.000 0.946 250 D HN 0.256 nan 8.370 nan 0.000 0.467 251 F N 0.766 120.412 119.950 -0.507 0.000 2.094 251 F HA -0.365 4.158 4.527 -0.006 0.000 0.300 251 F C 2.468 178.041 175.800 -0.379 0.000 1.217 251 F CA 2.313 59.913 58.000 -0.667 0.000 1.229 251 F CB -0.568 37.862 39.000 -0.951 0.000 0.934 251 F HN 0.122 nan 8.300 nan 0.000 0.542 252 I N -0.439 119.824 120.570 -0.511 0.000 2.147 252 I HA -0.419 3.747 4.170 -0.006 0.000 0.245 252 I C 2.474 178.361 176.117 -0.383 0.000 1.059 252 I CA 2.148 63.151 61.300 -0.494 0.000 1.320 252 I CB -1.191 36.671 38.000 -0.230 0.000 1.021 252 I HN 0.328 nan 8.210 nan 0.000 0.415 253 R N 1.383 121.722 120.500 -0.268 0.000 2.143 253 R HA -0.185 4.151 4.340 -0.006 0.000 0.239 253 R C 2.463 178.713 176.300 -0.082 0.000 1.126 253 R CA 2.273 58.245 56.100 -0.214 0.000 0.927 253 R CB -0.304 29.963 30.300 -0.054 0.000 0.860 253 R HN 0.400 nan 8.270 nan 0.000 0.433 254 R N 0.443 120.907 120.500 -0.060 0.000 2.357 254 R HA -0.069 4.267 4.340 -0.006 0.000 0.202 254 R C 1.569 177.845 176.300 -0.038 0.000 1.047 254 R CA 0.598 56.700 56.100 0.004 0.000 1.034 254 R CB -0.032 30.300 30.300 0.055 0.000 0.875 254 R HN 0.389 nan 8.270 nan 0.000 0.473 255 L N -0.242 120.888 121.223 -0.155 0.000 2.556 255 L HA 0.153 4.489 4.340 -0.006 0.000 0.226 255 L C 0.662 177.444 176.870 -0.147 0.000 1.089 255 L CA 0.188 54.914 54.840 -0.190 0.000 0.864 255 L CB 0.300 42.108 42.059 -0.418 0.000 1.067 255 L HN 0.030 nan 8.230 nan 0.000 0.477 256 L N 1.462 122.621 121.223 -0.106 0.000 2.494 256 L HA 0.410 4.746 4.340 -0.006 0.000 0.251 256 L C -0.927 176.185 176.870 0.402 0.000 1.119 256 L CA -0.262 54.562 54.840 -0.026 0.000 1.026 256 L CB 0.865 42.923 42.059 -0.002 0.000 1.370 256 L HN -0.151 nan 8.230 nan 0.000 0.426 257 V N 1.476 121.733 119.914 0.571 0.000 2.588 257 V HA 0.239 4.355 4.120 -0.006 0.000 0.304 257 V C 0.795 177.012 176.094 0.206 0.000 1.042 257 V CA -0.705 61.781 62.300 0.310 0.000 0.877 257 V CB 2.538 34.472 31.823 0.186 0.000 0.996 257 V HN 0.489 nan 8.190 nan 0.000 0.425 258 K N 3.574 124.001 120.400 0.045 0.000 1.965 258 K HA -0.130 4.186 4.320 -0.006 0.000 0.218 258 K C 0.751 177.278 176.600 -0.122 0.000 1.048 258 K CA 1.724 57.946 56.287 -0.109 0.000 0.960 258 K CB -0.356 32.084 32.500 -0.099 0.000 0.732 258 K HN 0.712 nan 8.250 nan 0.000 0.444 259 D N 0.365 120.728 120.400 -0.062 0.000 2.434 259 D HA 0.043 4.679 4.640 -0.006 0.000 0.252 259 D C -1.876 174.402 176.300 -0.037 0.000 1.185 259 D CA -1.499 52.469 54.000 -0.054 0.000 0.886 259 D CB 1.063 41.846 40.800 -0.029 0.000 1.148 259 D HN 0.032 nan 8.370 nan 0.000 0.483 260 P HA -0.222 nan 4.420 nan 0.000 0.211 260 P C 0.998 178.291 177.300 -0.012 0.000 1.181 260 P CA 1.773 64.851 63.100 -0.036 0.000 0.929 260 P CB 0.140 31.807 31.700 -0.055 0.000 0.789 261 K N -0.155 120.233 120.400 -0.020 0.000 2.144 261 K HA -0.213 4.103 4.320 -0.006 0.000 0.209 261 K C 1.731 178.333 176.600 0.003 0.000 1.047 261 K CA 1.621 57.900 56.287 -0.013 0.000 0.927 261 K CB -0.434 32.056 32.500 -0.016 0.000 0.716 261 K HN 0.259 nan 8.250 nan 0.000 0.454 262 K N 0.913 121.319 120.400 0.010 0.000 2.525 262 K HA -0.023 4.293 4.320 -0.006 0.000 0.192 262 K C 0.832 177.459 176.600 0.045 0.000 1.029 262 K CA 0.039 56.341 56.287 0.025 0.000 1.029 262 K CB 0.076 32.588 32.500 0.021 0.000 0.814 262 K HN 0.149 nan 8.250 nan 0.000 0.503 263 R N 1.008 121.538 120.500 0.049 0.000 2.598 263 R HA 0.286 4.622 4.340 -0.006 0.000 0.279 263 R C -0.091 176.242 176.300 0.056 0.000 0.984 263 R CA -0.498 55.648 56.100 0.076 0.000 0.999 263 R CB 0.987 31.356 30.300 0.115 0.000 1.114 263 R HN -0.072 nan 8.270 nan 0.000 0.493 264 M N 1.244 120.880 119.600 0.060 0.000 2.043 264 M HA 0.077 4.554 4.480 -0.006 0.000 0.272 264 M C -0.015 176.303 176.300 0.031 0.000 1.279 264 M CA 0.711 56.046 55.300 0.058 0.000 1.109 264 M CB 0.722 33.373 32.600 0.085 0.000 1.377 264 M HN 0.935 nan 8.290 nan 0.000 0.469 265 T N -1.381 113.193 114.554 0.033 0.000 2.838 265 T HA 0.315 4.661 4.350 -0.006 0.000 0.292 265 T C 0.549 175.267 174.700 0.030 0.000 1.113 265 T CA -0.758 61.326 62.100 -0.026 0.000 1.008 265 T CB 0.837 69.659 68.868 -0.076 0.000 1.259 265 T HN 0.678 nan 8.240 nan 0.000 0.520 266 I N 1.672 122.228 120.570 -0.022 0.000 2.044 266 I HA -0.251 3.915 4.170 -0.006 0.000 0.234 266 I C 2.683 178.914 176.117 0.190 0.000 1.031 266 I CA 2.042 63.425 61.300 0.138 0.000 1.305 266 I CB -0.636 37.497 38.000 0.222 0.000 1.026 266 I HN 0.865 nan 8.210 nan 0.000 0.392 267 Q N 0.304 120.186 119.800 0.136 0.000 1.991 267 Q HA -0.323 4.014 4.340 -0.006 0.000 0.213 267 Q C 2.021 178.130 176.000 0.182 0.000 1.022 267 Q CA 2.476 58.399 55.803 0.201 0.000 0.877 267 Q CB -1.042 27.769 28.738 0.123 0.000 0.970 267 Q HN 0.656 nan 8.270 nan 0.000 0.414 268 D N 0.662 121.144 120.400 0.137 0.000 2.127 268 D HA -0.176 4.461 4.640 -0.006 0.000 0.190 268 D C 2.223 178.654 176.300 0.220 0.000 1.000 268 D CA 2.021 56.111 54.000 0.150 0.000 0.839 268 D CB -0.465 40.412 40.800 0.128 0.000 0.955 268 D HN 0.374 nan 8.370 nan 0.000 0.446 269 S N 0.845 116.699 115.700 0.256 0.000 2.387 269 S HA -0.165 4.301 4.470 -0.006 0.000 0.230 269 S C 2.038 176.853 174.600 0.358 0.000 1.035 269 S CA 0.606 59.037 58.200 0.384 0.000 1.014 269 S CB -0.735 62.675 63.200 0.349 0.000 0.836 269 S HN 0.251 nan 8.310 nan 0.000 0.466 270 L N 0.646 122.040 121.223 0.285 0.000 2.693 270 L HA 0.153 4.489 4.340 -0.006 0.000 0.242 270 L C 1.249 178.221 176.870 0.171 0.000 1.157 270 L CA 0.297 55.280 54.840 0.238 0.000 0.929 270 L CB -0.162 42.057 42.059 0.267 0.000 1.103 270 L HN 0.401 nan 8.230 nan 0.000 0.430 271 Q N -2.550 117.355 119.800 0.175 0.000 2.040 271 Q HA 0.128 4.464 4.340 -0.006 0.000 0.212 271 Q C 0.142 176.210 176.000 0.113 0.000 0.766 271 Q CA -0.184 55.690 55.803 0.117 0.000 0.967 271 Q CB 0.266 29.064 28.738 0.099 0.000 1.202 271 Q HN 0.321 nan 8.270 nan 0.000 0.446 272 H N 3.714 122.833 119.070 0.082 0.000 3.001 272 H HA 0.025 4.577 4.556 -0.007 0.000 0.334 272 H C -1.601 173.744 175.328 0.027 0.000 1.034 272 H CA -0.722 55.368 56.048 0.070 0.000 1.420 272 H CB 1.255 31.076 29.762 0.097 0.000 1.405 272 H HN -0.203 nan 8.280 nan 0.000 0.593 273 P HA -0.225 nan 4.420 nan 0.000 0.221 273 P C 1.172 178.584 177.300 0.187 0.000 1.153 273 P CA 1.676 64.735 63.100 -0.068 0.000 0.858 273 P CB -0.180 31.404 31.700 -0.194 0.000 0.783 274 W N -0.484 120.954 121.300 0.230 0.000 2.436 274 W HA -0.019 4.637 4.660 -0.006 0.000 0.284 274 W C 0.733 177.178 176.519 -0.124 0.000 1.225 274 W CA 0.965 58.291 57.345 -0.032 0.000 1.271 274 W CB 0.015 29.286 29.460 -0.316 0.000 1.114 274 W HN -0.212 nan 8.180 nan 0.000 0.559 275 I N 1.933 122.521 120.570 0.031 0.000 3.261 275 I HA 0.096 4.262 4.170 -0.006 0.000 0.341 275 I C -0.093 176.009 176.117 -0.026 0.000 1.355 275 I CA -0.335 60.932 61.300 -0.056 0.000 1.070 275 I CB -0.696 37.298 38.000 -0.010 0.000 1.742 275 I HN -0.229 nan 8.210 nan 0.000 0.498 276 K N 4.777 125.151 120.400 -0.043 0.000 2.229 276 K HA 0.410 4.726 4.320 -0.006 0.000 0.247 276 K C -1.630 174.940 176.600 -0.050 0.000 1.117 276 K CA -1.097 55.171 56.287 -0.033 0.000 1.036 276 K CB 0.299 32.784 32.500 -0.025 0.000 1.654 276 K HN 0.188 nan 8.250 nan 0.000 0.405 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 277 P CB 0.000 31.676 31.700 -0.040 0.000 0.726