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 1jtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXXXGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 R N 0.072 120.561 120.500 -0.018 0.000 2.582 2 R HA 0.524 4.870 4.340 0.010 0.000 0.271 2 R C -0.494 175.798 176.300 -0.013 0.000 1.078 2 R CA -0.109 55.966 56.100 -0.041 0.000 1.127 2 R CB 0.675 30.965 30.300 -0.016 0.000 1.038 2 R HN 0.653 nan 8.270 nan 0.000 0.500 3 T N 2.193 116.718 114.554 -0.047 0.000 2.752 3 T HA 0.128 4.484 4.350 0.010 0.000 0.295 3 T C -0.054 174.737 174.700 0.152 0.000 0.923 3 T CA -0.326 61.803 62.100 0.048 0.000 1.112 3 T CB 0.555 69.438 68.868 0.025 0.000 0.884 3 T HN 0.146 nan 8.240 nan 0.000 0.525 4 V N 5.521 125.525 119.914 0.150 0.000 2.432 4 V HA 0.306 4.433 4.120 0.010 0.000 0.271 4 V C 0.225 176.427 176.094 0.179 0.000 1.046 4 V CA -0.487 61.926 62.300 0.189 0.000 0.945 4 V CB 1.129 33.072 31.823 0.200 0.000 0.992 4 V HN 0.627 nan 8.190 nan 0.000 0.471 5 V N 6.605 126.628 119.914 0.183 0.000 2.495 5 V HA 0.539 4.665 4.120 0.010 0.000 0.298 5 V C -0.383 175.772 176.094 0.101 0.000 1.031 5 V CA -0.618 61.741 62.300 0.099 0.000 0.871 5 V CB 1.909 33.753 31.823 0.036 0.000 0.988 5 V HN 0.725 nan 8.190 nan 0.000 0.432 6 L N 6.011 127.229 121.223 -0.007 0.000 2.356 6 L HA 0.704 5.050 4.340 0.010 0.000 0.277 6 L C -1.151 175.650 176.870 -0.114 0.000 0.996 6 L CA -0.251 54.560 54.840 -0.047 0.000 0.822 6 L CB 1.345 43.283 42.059 -0.202 0.000 1.256 6 L HN 0.584 nan 8.230 nan 0.000 0.413 7 I N 3.652 124.173 120.570 -0.081 0.000 2.465 7 I HA 0.396 4.572 4.170 0.010 0.000 0.291 7 I C 0.142 176.209 176.117 -0.083 0.000 1.014 7 I CA -0.553 60.685 61.300 -0.103 0.000 1.093 7 I CB 2.303 40.224 38.000 -0.132 0.000 1.267 7 I HN 0.579 nan 8.210 nan 0.000 0.431 8 T N 1.045 115.554 114.554 -0.075 0.000 2.922 8 T HA 0.580 4.936 4.350 0.010 0.000 0.285 8 T C 0.736 175.410 174.700 -0.043 0.000 1.005 8 T CA -0.096 61.977 62.100 -0.046 0.000 1.061 8 T CB 1.572 70.424 68.868 -0.027 0.000 1.007 8 T HN 1.131 nan 8.240 nan 0.000 0.502 9 G N 0.508 109.291 108.800 -0.029 0.000 2.353 9 G HA2 -0.206 3.760 3.960 0.010 0.000 0.294 9 G HA3 -0.206 3.760 3.960 0.010 0.000 0.294 9 G C 0.416 175.286 174.900 -0.050 0.000 1.077 9 G CA -0.192 44.893 45.100 -0.025 0.000 1.098 9 G HN 1.010 nan 8.290 nan 0.000 0.511 10 C N 0.824 120.083 119.300 -0.069 0.000 2.693 10 C HA 0.317 4.783 4.460 0.010 0.000 0.286 10 C C 2.625 177.550 174.990 -0.108 0.000 1.277 10 C CA 0.583 59.536 59.018 -0.108 0.000 1.705 10 C CB -1.007 26.648 27.740 -0.143 0.000 1.879 10 C HN 0.968 nan 8.230 nan 0.000 0.607 11 S N 1.065 116.725 115.700 -0.067 0.000 2.447 11 S HA -0.001 4.475 4.470 0.010 0.000 0.233 11 S C 0.728 175.294 174.600 -0.056 0.000 1.006 11 S CA 0.977 59.142 58.200 -0.058 0.000 0.957 11 S CB -0.197 62.989 63.200 -0.024 0.000 0.773 11 S HN 0.723 nan 8.310 nan 0.000 0.507 12 S N -1.614 114.062 115.700 -0.041 0.000 2.661 12 S HA 0.692 5.168 4.470 0.010 0.000 0.268 12 S C 0.463 175.081 174.600 0.031 0.000 1.162 12 S CA -0.471 57.722 58.200 -0.012 0.000 0.817 12 S CB 0.619 63.828 63.200 0.016 0.000 1.141 12 S HN 1.589 nan 8.310 nan 0.000 0.477 13 G N 1.055 109.924 108.800 0.115 0.000 2.582 13 G HA2 -0.268 3.698 3.960 0.010 0.000 0.288 13 G HA3 -0.268 3.698 3.960 0.010 0.000 0.288 13 G C 0.671 175.682 174.900 0.184 0.000 1.247 13 G CA 0.386 45.580 45.100 0.157 0.000 0.972 13 G HN 1.292 nan 8.290 nan 0.000 0.557 14 I N 1.534 122.147 120.570 0.072 0.000 2.208 14 I HA -0.106 4.070 4.170 0.010 0.000 0.245 14 I C 3.070 179.119 176.117 -0.113 0.000 1.097 14 I CA 2.075 63.368 61.300 -0.012 0.000 1.363 14 I CB -0.718 37.274 38.000 -0.014 0.000 1.051 14 I HN 0.648 nan 8.210 nan 0.000 0.413 15 G N 0.736 109.472 108.800 -0.107 0.000 2.402 15 G HA2 -0.223 3.743 3.960 0.010 0.000 0.216 15 G HA3 -0.223 3.743 3.960 0.010 0.000 0.216 15 G C 1.748 176.548 174.900 -0.167 0.000 1.162 15 G CA 0.513 45.512 45.100 -0.168 0.000 0.777 15 G HN 0.343 nan 8.290 nan 0.000 0.539 16 L N -0.447 120.697 121.223 -0.133 0.000 1.989 16 L HA -0.120 4.226 4.340 0.010 0.000 0.211 16 L C 2.790 179.499 176.870 -0.269 0.000 1.071 16 L CA 1.674 56.382 54.840 -0.221 0.000 0.749 16 L CB -0.358 41.553 42.059 -0.246 0.000 0.890 16 L HN 0.265 nan 8.230 nan 0.000 0.431 17 H N -0.849 118.134 119.070 -0.145 0.000 2.389 17 H HA -0.159 4.403 4.556 0.009 0.000 0.299 17 H C 2.137 177.356 175.328 -0.181 0.000 1.081 17 H CA 1.733 57.699 56.048 -0.136 0.000 1.345 17 H CB 0.039 29.743 29.762 -0.096 0.000 1.393 17 H HN 0.344 nan 8.280 nan 0.000 0.520 18 L N 1.223 122.356 121.223 -0.150 0.000 2.017 18 L HA -0.074 4.272 4.340 0.010 0.000 0.208 18 L C 2.623 179.345 176.870 -0.246 0.000 1.073 18 L CA 1.782 56.464 54.840 -0.263 0.000 0.745 18 L CB -0.813 40.957 42.059 -0.482 0.000 0.894 18 L HN 0.138 nan 8.230 nan 0.000 0.432 19 A N -0.581 122.095 122.820 -0.240 0.000 1.883 19 A HA -0.205 4.121 4.320 0.010 0.000 0.217 19 A C 2.288 179.745 177.584 -0.212 0.000 1.186 19 A CA 2.793 54.691 52.037 -0.231 0.000 0.624 19 A CB -1.433 17.422 19.000 -0.242 0.000 0.822 19 A HN 0.554 nan 8.150 nan 0.000 0.444 20 V N -2.024 117.766 119.914 -0.207 0.000 2.719 20 V HA -0.096 4.030 4.120 0.010 0.000 0.252 20 V C 2.353 178.378 176.094 -0.114 0.000 1.065 20 V CA 2.143 64.343 62.300 -0.166 0.000 1.086 20 V CB -0.997 30.721 31.823 -0.176 0.000 0.700 20 V HN 0.486 nan 8.190 nan 0.000 0.467 21 R N 1.149 121.581 120.500 -0.114 0.000 2.083 21 R HA -0.025 4.321 4.340 0.010 0.000 0.237 21 R C 2.046 178.279 176.300 -0.111 0.000 1.137 21 R CA 2.188 58.234 56.100 -0.090 0.000 0.951 21 R CB -1.079 29.165 30.300 -0.095 0.000 0.851 21 R HN 0.580 nan 8.270 nan 0.000 0.434 22 L N -0.247 120.851 121.223 -0.208 0.000 2.056 22 L HA -0.005 4.341 4.340 0.010 0.000 0.207 22 L C 2.523 179.368 176.870 -0.042 0.000 1.078 22 L CA 1.311 55.970 54.840 -0.301 0.000 0.749 22 L CB -0.622 41.125 42.059 -0.520 0.000 0.901 22 L HN 0.363 nan 8.230 nan 0.000 0.433 23 A N -0.190 122.594 122.820 -0.060 0.000 1.969 23 A HA -0.160 4.166 4.320 0.010 0.000 0.218 23 A C 2.346 179.948 177.584 0.029 0.000 1.169 23 A CA 1.719 53.755 52.037 -0.002 0.000 0.635 23 A CB -0.480 18.484 19.000 -0.059 0.000 0.810 23 A HN 0.502 nan 8.150 nan 0.000 0.445 24 S N -0.527 115.179 115.700 0.011 0.000 2.575 24 S HA 0.097 4.573 4.470 0.010 0.000 0.215 24 S C 0.220 174.850 174.600 0.049 0.000 0.966 24 S CA 0.184 58.398 58.200 0.023 0.000 0.911 24 S CB -0.624 62.578 63.200 0.003 0.000 0.780 24 S HN 0.452 nan 8.310 nan 0.000 0.514 25 D N 3.248 123.704 120.400 0.094 0.000 2.531 25 D HA 0.124 4.770 4.640 0.010 0.000 0.239 25 D C -1.409 174.942 176.300 0.084 0.000 1.144 25 D CA -1.170 52.906 54.000 0.126 0.000 0.869 25 D CB 0.867 41.842 40.800 0.292 0.000 1.160 25 D HN 0.040 nan 8.370 nan 0.000 0.484 26 P HA -0.199 nan 4.420 nan 0.000 0.216 26 P C 1.133 178.447 177.300 0.024 0.000 1.150 26 P CA 1.331 64.451 63.100 0.034 0.000 0.843 26 P CB 0.013 31.731 31.700 0.029 0.000 0.787 27 S N -1.292 114.420 115.700 0.021 0.000 2.515 27 S HA -0.148 4.328 4.470 0.010 0.000 0.231 27 S C 1.015 175.595 174.600 -0.033 0.000 0.987 27 S CA 0.412 58.604 58.200 -0.014 0.000 0.936 27 S CB -1.115 62.063 63.200 -0.037 0.000 0.766 27 S HN 0.221 nan 8.310 nan 0.000 0.528 28 Q N 0.063 119.860 119.800 -0.005 0.000 2.475 28 Q HA -0.166 4.180 4.340 0.010 0.000 0.280 28 Q C 0.787 176.739 176.000 -0.080 0.000 1.234 28 Q CA 0.643 56.441 55.803 -0.009 0.000 0.873 28 Q CB -2.369 26.365 28.738 -0.006 0.000 1.256 28 Q HN 0.612 nan 8.270 nan 0.000 0.475 29 S N -0.844 114.730 115.700 -0.210 0.000 2.461 29 S HA 0.042 4.518 4.470 0.010 0.000 0.228 29 S C 0.267 174.535 174.600 -0.552 0.000 1.005 29 S CA 0.719 58.633 58.200 -0.475 0.000 0.942 29 S CB 0.166 62.816 63.200 -0.915 0.000 0.776 29 S HN 0.356 nan 8.310 nan 0.000 0.514 30 F N 1.285 121.229 119.950 -0.010 0.000 2.480 30 F HA 0.609 5.143 4.527 0.011 0.000 0.329 30 F C -0.045 175.739 175.800 -0.027 0.000 1.091 30 F CA -1.372 56.620 58.000 -0.013 0.000 0.972 30 F CB 1.128 40.115 39.000 -0.022 0.000 1.150 30 F HN -0.298 nan 8.300 nan 0.000 0.467 31 K N 2.110 122.605 120.400 0.159 0.000 2.307 31 K HA 0.671 4.997 4.320 0.010 0.000 0.263 31 K C -1.874 174.729 176.600 0.005 0.000 0.973 31 K CA -0.400 55.909 56.287 0.036 0.000 0.846 31 K CB 1.241 33.751 32.500 0.017 0.000 1.100 31 K HN 0.457 nan 8.250 nan 0.000 0.438 32 V N 5.808 125.663 119.914 -0.098 0.000 2.417 32 V HA 0.370 4.497 4.120 0.010 0.000 0.291 32 V C -1.002 174.952 176.094 -0.234 0.000 1.024 32 V CA -0.762 61.474 62.300 -0.106 0.000 0.861 32 V CB 0.905 32.663 31.823 -0.110 0.000 0.985 32 V HN 0.635 nan 8.190 nan 0.000 0.436 33 Y N 3.115 123.399 120.300 -0.028 0.000 2.504 33 Y HA 0.611 5.167 4.550 0.010 0.000 0.339 33 Y C 0.701 176.560 175.900 -0.069 0.000 0.974 33 Y CA -0.415 57.670 58.100 -0.025 0.000 1.232 33 Y CB 1.208 39.666 38.460 -0.004 0.000 1.108 33 Y HN 0.700 nan 8.280 nan 0.000 0.509 34 A N 2.993 125.813 122.820 0.000 0.000 2.269 34 A HA 0.510 4.836 4.320 0.010 0.000 0.302 34 A C 0.331 177.902 177.584 -0.022 0.000 1.266 34 A CA -0.462 51.532 52.037 -0.072 0.000 0.894 34 A CB -0.190 18.694 19.000 -0.194 0.000 1.147 34 A HN 0.653 nan 8.150 nan 0.000 0.537 35 T N 0.810 115.355 114.554 -0.016 0.000 2.859 35 T HA 0.740 5.097 4.350 0.010 0.000 0.281 35 T C -0.573 174.121 174.700 -0.010 0.000 1.005 35 T CA -0.547 61.559 62.100 0.010 0.000 1.025 35 T CB 0.687 69.569 68.868 0.023 0.000 0.977 35 T HN 0.324 nan 8.240 nan 0.000 0.458 36 L N 2.308 123.536 121.223 0.008 0.000 2.409 36 L HA 0.596 4.942 4.340 0.010 0.000 0.262 36 L C 1.508 178.390 176.870 0.020 0.000 0.992 36 L CA -0.850 53.993 54.840 0.005 0.000 0.817 36 L CB 2.058 44.119 42.059 0.004 0.000 1.350 36 L HN 0.714 nan 8.230 nan 0.000 0.411 37 R N 0.181 120.692 120.500 0.018 0.000 2.075 37 R HA 0.001 4.348 4.340 0.010 0.000 0.232 37 R C -0.532 175.784 176.300 0.027 0.000 1.126 37 R CA 1.209 57.323 56.100 0.023 0.000 0.963 37 R CB 0.310 30.623 30.300 0.021 0.000 0.858 37 R HN 0.635 nan 8.270 nan 0.000 0.435 38 D N 0.278 120.693 120.400 0.026 0.000 2.481 38 D HA 0.109 4.755 4.640 0.010 0.000 0.246 38 D C 0.592 176.914 176.300 0.037 0.000 1.109 38 D CA -0.258 53.760 54.000 0.030 0.000 0.845 38 D CB 2.016 42.831 40.800 0.026 0.000 1.160 38 D HN 0.085 nan 8.370 nan 0.000 0.534 39 L N 2.073 123.324 121.223 0.047 0.000 2.353 39 L HA -0.186 4.161 4.340 0.010 0.000 0.220 39 L C 2.424 179.333 176.870 0.066 0.000 1.133 39 L CA 1.015 55.895 54.840 0.066 0.000 0.798 39 L CB -0.281 41.825 42.059 0.078 0.000 0.922 39 L HN 0.332 nan 8.230 nan 0.000 0.445 40 K N -0.133 120.296 120.400 0.049 0.000 2.360 40 K HA -0.137 4.189 4.320 0.010 0.000 0.201 40 K C 1.482 178.109 176.600 0.046 0.000 1.046 40 K CA 1.633 57.947 56.287 0.045 0.000 0.945 40 K CB -0.549 31.971 32.500 0.033 0.000 0.750 40 K HN 0.314 nan 8.250 nan 0.000 0.464 41 T N -1.208 113.371 114.554 0.041 0.000 3.163 41 T HA 0.014 4.370 4.350 0.010 0.000 0.252 41 T C 1.481 176.200 174.700 0.032 0.000 1.056 41 T CA -0.138 61.980 62.100 0.030 0.000 0.947 41 T CB 0.138 69.016 68.868 0.016 0.000 1.016 41 T HN 0.539 nan 8.240 nan 0.000 0.554 42 Q N 0.593 120.433 119.800 0.067 0.000 2.444 42 Q HA 0.227 4.573 4.340 0.010 0.000 0.206 42 Q C 2.072 178.150 176.000 0.130 0.000 0.948 42 Q CA 0.561 56.409 55.803 0.075 0.000 0.946 42 Q CB -0.561 28.288 28.738 0.185 0.000 1.027 42 Q HN 0.484 nan 8.270 nan 0.000 0.513 43 G N 1.915 110.790 108.800 0.124 0.000 2.418 43 G HA2 -0.239 3.727 3.960 0.010 0.000 0.217 43 G HA3 -0.239 3.727 3.960 0.010 0.000 0.217 43 G C 1.573 176.522 174.900 0.082 0.000 1.158 43 G CA 0.478 45.663 45.100 0.140 0.000 0.771 43 G HN 0.285 nan 8.290 nan 0.000 0.545 44 R N -0.650 119.857 120.500 0.013 0.000 2.092 44 R HA 0.033 4.379 4.340 0.010 0.000 0.231 44 R C 2.475 178.720 176.300 -0.092 0.000 1.119 44 R CA 0.943 57.025 56.100 -0.029 0.000 0.970 44 R CB -0.447 29.828 30.300 -0.041 0.000 0.864 44 R HN 0.377 nan 8.270 nan 0.000 0.440 45 L N -0.137 120.991 121.223 -0.160 0.000 2.012 45 L HA -0.148 4.199 4.340 0.010 0.000 0.210 45 L C 1.627 178.290 176.870 -0.345 0.000 1.073 45 L CA 1.797 56.444 54.840 -0.321 0.000 0.748 45 L CB -0.446 41.340 42.059 -0.454 0.000 0.891 45 L HN 0.173 nan 8.230 nan 0.000 0.431 46 W N 0.051 121.319 121.300 -0.052 0.000 2.402 46 W HA -0.108 4.560 4.660 0.012 0.000 0.286 46 W C 2.632 179.126 176.519 -0.042 0.000 1.221 46 W CA 1.102 58.421 57.345 -0.043 0.000 1.257 46 W CB -0.099 29.342 29.460 -0.031 0.000 1.120 46 W HN 0.291 nan 8.180 nan 0.000 0.551 47 E N 0.612 120.898 120.200 0.143 0.000 2.072 47 E HA -0.213 4.143 4.350 0.010 0.000 0.191 47 E C 2.256 178.869 176.600 0.023 0.000 0.985 47 E CA 1.424 57.869 56.400 0.075 0.000 0.801 47 E CB -0.181 29.545 29.700 0.042 0.000 0.750 47 E HN 0.187 nan 8.360 nan 0.000 0.452 48 A N 1.144 123.939 122.820 -0.041 0.000 1.930 48 A HA -0.030 4.296 4.320 0.010 0.000 0.217 48 A C 2.359 179.904 177.584 -0.065 0.000 1.175 48 A CA 1.581 53.567 52.037 -0.085 0.000 0.627 48 A CB -0.600 18.285 19.000 -0.192 0.000 0.815 48 A HN 0.396 nan 8.150 nan 0.000 0.443 49 A N -0.029 122.753 122.820 -0.064 0.000 1.902 49 A HA -0.150 4.176 4.320 0.010 0.000 0.217 49 A C 2.191 179.807 177.584 0.053 0.000 1.181 49 A CA 2.047 54.067 52.037 -0.027 0.000 0.623 49 A CB -0.431 18.545 19.000 -0.040 0.000 0.818 49 A HN 0.482 nan 8.150 nan 0.000 0.443 50 R N 0.053 120.611 120.500 0.097 0.000 2.092 50 R HA 0.007 4.354 4.340 0.010 0.000 0.231 50 R C 2.093 178.418 176.300 0.041 0.000 1.119 50 R CA 1.746 57.894 56.100 0.080 0.000 0.970 50 R CB -0.679 29.674 30.300 0.088 0.000 0.864 50 R HN 0.381 nan 8.270 nan 0.000 0.440 51 A N 0.131 122.967 122.820 0.026 0.000 1.972 51 A HA -0.046 4.281 4.320 0.010 0.000 0.219 51 A C 1.882 179.472 177.584 0.010 0.000 1.169 51 A CA 1.214 53.259 52.037 0.014 0.000 0.635 51 A CB -0.341 18.662 19.000 0.006 0.000 0.810 51 A HN 0.369 nan 8.150 nan 0.000 0.446 52 L N -1.380 119.846 121.223 0.006 0.000 2.628 52 L HA 0.306 4.652 4.340 0.010 0.000 0.229 52 L C 1.232 178.110 176.870 0.013 0.000 1.137 52 L CA 0.254 55.097 54.840 0.005 0.000 0.909 52 L CB -0.135 41.919 42.059 -0.008 0.000 1.137 52 L HN 0.474 nan 8.230 nan 0.000 0.470 53 A N -0.670 122.163 122.820 0.022 0.000 2.610 53 A HA -0.235 4.092 4.320 0.010 0.000 0.299 53 A C 0.536 178.138 177.584 0.031 0.000 1.487 53 A CA 0.226 52.280 52.037 0.027 0.000 0.743 53 A CB -2.727 16.285 19.000 0.021 0.000 1.070 53 A HN 0.428 nan 8.150 nan 0.000 0.439 54 C N 1.359 120.682 119.300 0.038 0.000 2.638 54 C HA 0.409 4.875 4.460 0.010 0.000 0.410 54 C C -0.945 174.077 174.990 0.052 0.000 1.404 54 C CA -0.303 58.739 59.018 0.039 0.000 1.651 54 C CB -0.482 27.281 27.740 0.038 0.000 2.495 54 C HN 0.679 nan 8.230 nan 0.000 0.606 55 P HA 0.159 nan 4.420 nan 0.000 0.268 55 P C -2.468 174.859 177.300 0.044 0.000 1.208 55 P CA -0.875 62.246 63.100 0.035 0.000 0.777 55 P CB -0.283 31.432 31.700 0.025 0.000 0.875 56 P HA 0.062 nan 4.420 nan 0.000 0.263 56 P C 0.996 178.312 177.300 0.027 0.000 1.195 56 P CA 1.235 64.354 63.100 0.032 0.000 0.762 56 P CB -0.049 31.658 31.700 0.011 0.000 0.799 57 G N 2.639 111.460 108.800 0.035 0.000 2.175 57 G HA2 -0.308 3.659 3.960 0.010 0.000 0.244 57 G HA3 -0.308 3.659 3.960 0.010 0.000 0.244 57 G C 1.167 176.062 174.900 -0.007 0.000 0.982 57 G CA 0.509 45.617 45.100 0.012 0.000 0.641 57 G HN 0.593 nan 8.290 nan 0.000 0.527 58 S N -1.302 114.406 115.700 0.012 0.000 2.470 58 S HA 0.522 4.998 4.470 0.010 0.000 0.225 58 S C 0.660 175.233 174.600 -0.045 0.000 1.006 58 S CA 1.233 59.431 58.200 -0.004 0.000 0.934 58 S CB 0.458 63.670 63.200 0.020 0.000 0.778 58 S HN 1.316 nan 8.310 nan 0.000 0.517 59 L N 1.669 122.881 121.223 -0.019 0.000 2.410 59 L HA 0.663 5.009 4.340 0.010 0.000 0.270 59 L C -1.646 175.246 176.870 0.037 0.000 0.983 59 L CA -0.279 54.519 54.840 -0.070 0.000 0.822 59 L CB 2.020 44.005 42.059 -0.123 0.000 1.285 59 L HN -0.031 nan 8.230 nan 0.000 0.409 60 E N 2.211 122.364 120.200 -0.079 0.000 2.317 60 E HA 0.589 4.946 4.350 0.010 0.000 0.270 60 E C -0.998 175.652 176.600 0.083 0.000 0.885 60 E CA -0.558 55.879 56.400 0.062 0.000 0.760 60 E CB 2.132 31.792 29.700 -0.067 0.000 1.227 60 E HN 0.642 nan 8.360 nan 0.000 0.434 61 T N -0.418 114.270 114.554 0.222 0.000 2.859 61 T HA 0.780 5.136 4.350 0.010 0.000 0.281 61 T C 0.195 175.003 174.700 0.179 0.000 1.005 61 T CA -0.760 61.437 62.100 0.161 0.000 1.025 61 T CB 0.730 69.721 68.868 0.205 0.000 0.977 61 T HN 0.238 nan 8.240 nan 0.000 0.458 62 L N 1.895 123.205 121.223 0.144 0.000 2.370 62 L HA 0.517 4.863 4.340 0.010 0.000 0.266 62 L C -0.008 176.914 176.870 0.088 0.000 1.002 62 L CA -1.203 53.715 54.840 0.130 0.000 0.818 62 L CB 2.337 44.479 42.059 0.139 0.000 1.325 62 L HN 0.614 nan 8.230 nan 0.000 0.418 63 Q N 3.642 123.487 119.800 0.076 0.000 2.286 63 Q HA 0.486 4.832 4.340 0.010 0.000 0.257 63 Q C -1.573 174.458 176.000 0.052 0.000 0.941 63 Q CA -0.100 55.738 55.803 0.057 0.000 0.912 63 Q CB 1.545 30.314 28.738 0.051 0.000 1.192 63 Q HN 0.645 nan 8.270 nan 0.000 0.410 64 L N 4.423 125.673 121.223 0.044 0.000 2.580 64 L HA 0.330 4.676 4.340 0.010 0.000 0.266 64 L C -1.684 175.208 176.870 0.036 0.000 0.955 64 L CA -0.482 54.384 54.840 0.044 0.000 0.886 64 L CB 1.886 43.975 42.059 0.050 0.000 1.263 64 L HN 0.549 nan 8.230 nan 0.000 0.406 65 D N 3.598 124.019 120.400 0.035 0.000 2.392 65 D HA 0.194 4.840 4.640 0.010 0.000 0.228 65 D C 1.010 177.329 176.300 0.033 0.000 1.074 65 D CA -0.410 53.608 54.000 0.030 0.000 0.838 65 D CB 2.054 42.870 40.800 0.027 0.000 1.067 65 D HN 0.388 nan 8.370 nan 0.000 0.511 66 V N 2.824 122.758 119.914 0.033 0.000 3.078 66 V HA -0.052 4.075 4.120 0.010 0.000 0.265 66 V C 1.729 177.841 176.094 0.030 0.000 1.122 66 V CA 0.937 63.258 62.300 0.035 0.000 1.141 66 V CB -0.688 31.156 31.823 0.034 0.000 0.735 66 V HN 0.397 nan 8.190 nan 0.000 0.498 67 R N 0.776 121.292 120.500 0.026 0.000 2.276 67 R HA 0.108 4.454 4.340 0.010 0.000 0.203 67 R C 0.395 176.707 176.300 0.019 0.000 1.017 67 R CA 0.845 56.958 56.100 0.022 0.000 1.010 67 R CB -0.065 30.248 30.300 0.021 0.000 0.900 67 R HN 0.543 nan 8.270 nan 0.000 0.469 68 D N -0.258 120.155 120.400 0.021 0.000 2.462 68 D HA 0.049 4.695 4.640 0.010 0.000 0.245 68 D C 0.688 176.998 176.300 0.017 0.000 1.122 68 D CA -0.315 53.695 54.000 0.017 0.000 0.864 68 D CB 1.427 42.238 40.800 0.017 0.000 1.098 68 D HN -0.026 nan 8.370 nan 0.000 0.541 69 S N 3.521 119.228 115.700 0.011 0.000 2.442 69 S HA -0.181 4.295 4.470 0.010 0.000 0.236 69 S C 1.447 176.046 174.600 -0.002 0.000 1.007 69 S CA 0.739 58.942 58.200 0.005 0.000 0.965 69 S CB -0.082 63.116 63.200 -0.003 0.000 0.773 69 S HN 0.486 nan 8.310 nan 0.000 0.504 70 K N 1.143 121.544 120.400 0.000 0.000 2.103 70 K HA 0.041 4.367 4.320 0.010 0.000 0.204 70 K C 2.515 179.117 176.600 0.004 0.000 1.052 70 K CA 1.140 57.425 56.287 -0.002 0.000 0.945 70 K CB -0.382 32.118 32.500 -0.000 0.000 0.722 70 K HN 0.428 nan 8.250 nan 0.000 0.443 71 S N 0.860 116.569 115.700 0.014 0.000 2.368 71 S HA -0.090 4.386 4.470 0.010 0.000 0.224 71 S C 2.068 176.689 174.600 0.035 0.000 1.029 71 S CA 0.793 59.008 58.200 0.024 0.000 0.988 71 S CB -0.135 63.082 63.200 0.028 0.000 0.838 71 S HN 0.059 nan 8.310 nan 0.000 0.462 72 V N 2.129 122.066 119.914 0.039 0.000 2.295 72 V HA -0.144 3.982 4.120 0.010 0.000 0.246 72 V C 2.896 179.006 176.094 0.026 0.000 1.049 72 V CA 1.890 64.231 62.300 0.067 0.000 1.024 72 V CB -1.324 30.540 31.823 0.069 0.000 0.648 72 V HN 0.617 nan 8.190 nan 0.000 0.447 73 A N -0.276 122.529 122.820 -0.025 0.000 1.930 73 A HA -0.030 4.296 4.320 0.010 0.000 0.217 73 A C 2.381 179.936 177.584 -0.047 0.000 1.175 73 A CA 1.850 53.843 52.037 -0.073 0.000 0.627 73 A CB -0.659 18.300 19.000 -0.068 0.000 0.815 73 A HN 0.565 nan 8.150 nan 0.000 0.443 74 A N -0.162 122.649 122.820 -0.014 0.000 1.930 74 A HA 0.221 4.547 4.320 0.010 0.000 0.217 74 A C 2.448 180.037 177.584 0.007 0.000 1.175 74 A CA 1.828 53.863 52.037 -0.004 0.000 0.627 74 A CB -0.839 18.166 19.000 0.008 0.000 0.815 74 A HN 0.958 nan 8.150 nan 0.000 0.443 75 A N -0.252 122.587 122.820 0.030 0.000 1.898 75 A HA -0.131 4.196 4.320 0.010 0.000 0.216 75 A C 2.240 179.848 177.584 0.041 0.000 1.181 75 A CA 1.558 53.624 52.037 0.048 0.000 0.620 75 A CB -0.497 18.554 19.000 0.085 0.000 0.819 75 A HN 0.535 nan 8.150 nan 0.000 0.442 76 R N -0.374 120.160 120.500 0.057 0.000 2.105 76 R HA -0.158 4.188 4.340 0.010 0.000 0.239 76 R C 1.551 177.814 176.300 -0.062 0.000 1.135 76 R CA 1.640 57.741 56.100 0.001 0.000 0.967 76 R CB -0.164 29.926 30.300 -0.349 0.000 0.861 76 R HN 0.398 nan 8.270 nan 0.000 0.442 77 E N 0.269 120.432 120.200 -0.061 0.000 2.268 77 E HA -0.113 4.243 4.350 0.010 0.000 0.195 77 E C 1.764 178.342 176.600 -0.036 0.000 0.995 77 E CA 0.631 57.002 56.400 -0.048 0.000 0.836 77 E CB -0.064 29.614 29.700 -0.037 0.000 0.763 77 E HN 0.252 nan 8.360 nan 0.000 0.491 78 R N 0.533 121.009 120.500 -0.039 0.000 2.307 78 R HA 0.058 4.404 4.340 0.010 0.000 0.199 78 R C 0.252 176.488 176.300 -0.106 0.000 1.000 78 R CA 0.048 56.133 56.100 -0.024 0.000 1.023 78 R CB -0.120 30.191 30.300 0.018 0.000 0.908 78 R HN -0.034 nan 8.270 nan 0.000 0.473 79 V N 2.927 122.700 119.914 -0.235 0.000 2.381 79 V HA -0.042 4.084 4.120 0.010 0.000 0.257 79 V C 1.836 177.897 176.094 -0.054 0.000 1.057 79 V CA 0.387 62.452 62.300 -0.391 0.000 1.013 79 V CB 0.563 32.165 31.823 -0.368 0.000 1.069 79 V HN 0.368 nan 8.190 nan 0.000 0.484 80 T N 1.471 116.085 114.554 0.099 0.000 2.881 80 T HA -0.191 4.165 4.350 0.010 0.000 0.270 80 T C 1.333 176.089 174.700 0.092 0.000 1.068 80 T CA 1.287 63.452 62.100 0.108 0.000 1.131 80 T CB -0.137 68.817 68.868 0.144 0.000 0.871 80 T HN 0.584 nan 8.240 nan 0.000 0.479 81 E N 1.469 121.740 120.200 0.119 0.000 2.338 81 E HA 0.266 4.623 4.350 0.010 0.000 0.197 81 E C 1.740 178.378 176.600 0.064 0.000 1.007 81 E CA 0.681 57.139 56.400 0.096 0.000 0.849 81 E CB -0.873 28.903 29.700 0.127 0.000 0.774 81 E HN 0.702 nan 8.360 nan 0.000 0.506 82 G N 1.182 110.009 108.800 0.045 0.000 2.153 82 G HA2 -0.377 3.590 3.960 0.010 0.000 0.252 82 G HA3 -0.377 3.590 3.960 0.010 0.000 0.252 82 G C 0.056 174.980 174.900 0.041 0.000 0.994 82 G CA 0.629 45.746 45.100 0.029 0.000 0.698 82 G HN 0.413 nan 8.290 nan 0.000 0.521 83 R N -2.497 118.040 120.500 0.062 0.000 2.664 83 R HA 0.680 5.026 4.340 0.010 0.000 0.266 83 R C -1.706 174.657 176.300 0.106 0.000 1.046 83 R CA -1.053 55.096 56.100 0.082 0.000 0.885 83 R CB 1.387 31.731 30.300 0.073 0.000 1.254 83 R HN 0.394 nan 8.270 nan 0.000 0.465 84 V N 2.456 122.447 119.914 0.127 0.000 2.443 84 V HA 0.204 4.330 4.120 0.010 0.000 0.293 84 V C -0.199 175.951 176.094 0.094 0.000 1.021 84 V CA -0.540 61.825 62.300 0.107 0.000 0.848 84 V CB 1.629 33.502 31.823 0.083 0.000 0.998 84 V HN 0.900 nan 8.190 nan 0.000 0.424 85 D N 2.753 123.209 120.400 0.094 0.000 2.183 85 D HA 0.034 4.680 4.640 0.010 0.000 0.205 85 D C 0.338 176.691 176.300 0.087 0.000 0.962 85 D CA 1.337 55.395 54.000 0.095 0.000 0.849 85 D CB 0.940 41.803 40.800 0.105 0.000 0.978 85 D HN 0.340 nan 8.370 nan 0.000 0.488 86 V N 1.939 121.896 119.914 0.072 0.000 2.525 86 V HA 0.246 4.372 4.120 0.010 0.000 0.299 86 V C -0.765 175.316 176.094 -0.022 0.000 1.034 86 V CA -0.886 61.441 62.300 0.046 0.000 0.863 86 V CB 2.478 34.342 31.823 0.068 0.000 0.999 86 V HN -0.057 nan 8.190 nan 0.000 0.423 87 L N 6.694 127.885 121.223 -0.054 0.000 2.296 87 L HA 0.747 5.093 4.340 0.010 0.000 0.286 87 L C -0.564 176.262 176.870 -0.075 0.000 1.023 87 L CA -0.018 54.735 54.840 -0.145 0.000 0.812 87 L CB 1.788 43.730 42.059 -0.195 0.000 1.223 87 L HN 0.439 nan 8.230 nan 0.000 0.421 88 V N 4.903 124.768 119.914 -0.083 0.000 2.326 88 V HA 0.262 4.388 4.120 0.010 0.000 0.281 88 V C -0.389 175.686 176.094 -0.032 0.000 1.015 88 V CA -0.554 61.736 62.300 -0.017 0.000 0.823 88 V CB 1.098 32.902 31.823 -0.032 0.000 1.009 88 V HN 0.866 nan 8.190 nan 0.000 0.436 89 C N 4.616 123.918 119.300 0.003 0.000 2.227 89 C HA 0.271 4.737 4.460 0.010 0.000 0.333 89 C C 1.536 176.549 174.990 0.037 0.000 1.145 89 C CA -0.256 58.764 59.018 0.003 0.000 1.643 89 C CB -1.176 26.568 27.740 0.006 0.000 2.185 89 C HN 1.005 nan 8.230 nan 0.000 0.497 90 N N 1.535 120.247 118.700 0.021 0.000 2.297 90 N HA 0.150 4.896 4.740 0.010 0.000 0.208 90 N C 0.760 176.288 175.510 0.031 0.000 1.176 90 N CA 0.122 53.194 53.050 0.037 0.000 0.882 90 N CB 0.151 38.629 38.487 -0.015 0.000 1.134 90 N HN 0.672 nan 8.380 nan 0.000 0.489 91 A N 0.112 122.942 122.820 0.017 0.000 2.567 91 A HA 0.505 4.832 4.320 0.010 0.000 0.240 91 A C 0.611 178.221 177.584 0.044 0.000 1.053 91 A CA 0.836 52.888 52.037 0.025 0.000 0.755 91 A CB -0.564 18.448 19.000 0.019 0.000 0.978 91 A HN 0.431 nan 8.150 nan 0.000 0.507 92 G N 0.524 109.359 108.800 0.058 0.000 2.632 92 G HA2 0.533 4.499 3.960 0.010 0.000 0.292 92 G HA3 0.533 4.499 3.960 0.010 0.000 0.292 92 G C -1.373 173.588 174.900 0.102 0.000 1.465 92 G CA -0.807 44.344 45.100 0.086 0.000 0.824 92 G HN 0.741 nan 8.290 nan 0.000 0.509 93 L N 0.296 121.598 121.223 0.130 0.000 2.354 93 L HA 0.792 5.138 4.340 0.010 0.000 0.269 93 L C 0.825 177.828 176.870 0.222 0.000 1.005 93 L CA -0.970 53.948 54.840 0.130 0.000 0.819 93 L CB 2.318 44.437 42.059 0.100 0.000 1.311 93 L HN 0.765 nan 8.230 nan 0.000 0.423 94 G N 1.293 110.163 108.800 0.117 0.000 2.461 94 G HA2 0.684 4.650 3.960 0.010 0.000 0.329 94 G HA3 0.684 4.650 3.960 0.010 0.000 0.329 94 G C -1.672 173.261 174.900 0.055 0.000 1.170 94 G CA -0.351 44.757 45.100 0.013 0.000 0.935 94 G HN 0.356 nan 8.290 nan 0.000 0.492 95 L N 0.284 121.531 121.223 0.040 0.000 2.639 95 L HA 0.624 4.970 4.340 0.010 0.000 0.264 95 L C -1.771 175.130 176.870 0.051 0.000 0.948 95 L CA -0.622 54.256 54.840 0.062 0.000 0.912 95 L CB 1.810 43.926 42.059 0.096 0.000 1.294 95 L HN 0.504 nan 8.230 nan 0.000 0.412 96 L N 4.746 126.000 121.223 0.052 0.000 2.386 96 L HA 1.080 5.426 4.340 0.010 0.000 0.271 96 L C -0.070 176.828 176.870 0.047 0.000 0.993 96 L CA 0.693 55.589 54.840 0.093 0.000 0.819 96 L CB 1.869 44.022 42.059 0.156 0.000 1.294 96 L HN 0.851 nan 8.230 nan 0.000 0.414 97 G N 3.390 112.133 108.800 -0.096 0.000 2.361 97 G HA2 0.201 4.168 3.960 0.010 0.000 0.305 97 G HA3 0.201 4.168 3.960 0.010 0.000 0.305 97 G C -3.350 171.403 174.900 -0.246 0.000 1.367 97 G CA -0.934 43.819 45.100 -0.578 0.000 0.951 97 G HN 0.409 nan 8.290 nan 0.000 0.615 98 P HA 0.226 nan 4.420 nan 0.000 0.264 98 P C 1.281 178.570 177.300 -0.018 0.000 1.193 98 P CA -0.417 62.705 63.100 0.036 0.000 0.763 98 P CB 0.958 32.674 31.700 0.025 0.000 0.810 99 L N 4.300 125.512 121.223 -0.017 0.000 2.043 99 L HA -0.241 4.106 4.340 0.010 0.000 0.212 99 L C 2.056 178.919 176.870 -0.013 0.000 1.075 99 L CA 1.947 56.773 54.840 -0.024 0.000 0.752 99 L CB -0.856 41.180 42.059 -0.038 0.000 0.891 99 L HN 0.452 nan 8.230 nan 0.000 0.432 100 E N -0.524 119.674 120.200 -0.003 0.000 2.418 100 E HA -0.127 4.229 4.350 0.010 0.000 0.197 100 E C 1.648 178.252 176.600 0.007 0.000 1.026 100 E CA 1.006 57.409 56.400 0.004 0.000 0.862 100 E CB -0.308 29.400 29.700 0.013 0.000 0.799 100 E HN 0.575 nan 8.360 nan 0.000 0.518 101 A N 1.161 123.981 122.820 -0.000 0.000 2.238 101 A HA 0.249 4.575 4.320 0.010 0.000 0.210 101 A C 1.181 178.762 177.584 -0.005 0.000 1.179 101 A CA -0.302 51.734 52.037 -0.000 0.000 0.827 101 A CB -0.110 18.882 19.000 -0.012 0.000 0.856 101 A HN 0.147 nan 8.150 nan 0.000 0.488 102 L N 0.719 121.937 121.223 -0.008 0.000 2.331 102 L HA 0.447 4.793 4.340 0.010 0.000 0.278 102 L C 1.026 177.900 176.870 0.007 0.000 1.106 102 L CA -0.613 54.227 54.840 -0.001 0.000 0.824 102 L CB 0.862 42.921 42.059 0.000 0.000 1.142 102 L HN 0.269 nan 8.230 nan 0.000 0.443 103 G N 1.081 109.888 108.800 0.012 0.000 2.441 103 G HA2 0.016 3.982 3.960 0.010 0.000 0.243 103 G HA3 0.016 3.982 3.960 0.010 0.000 0.243 103 G C 0.690 175.597 174.900 0.012 0.000 1.281 103 G CA -0.299 44.808 45.100 0.012 0.000 0.854 103 G HN 0.925 nan 8.290 nan 0.000 0.560 104 E N 0.973 121.179 120.200 0.010 0.000 2.085 104 E HA -0.194 4.162 4.350 0.010 0.000 0.194 104 E C 1.360 177.966 176.600 0.011 0.000 0.994 104 E CA 1.597 58.002 56.400 0.008 0.000 0.801 104 E CB 0.075 29.779 29.700 0.007 0.000 0.743 104 E HN 0.545 nan 8.360 nan 0.000 0.453 105 D N 0.174 120.582 120.400 0.012 0.000 2.117 105 D HA -0.153 4.493 4.640 0.010 0.000 0.197 105 D C 1.839 178.150 176.300 0.018 0.000 0.987 105 D CA 1.444 55.453 54.000 0.014 0.000 0.829 105 D CB -0.400 40.409 40.800 0.015 0.000 0.961 105 D HN 0.333 nan 8.370 nan 0.000 0.460 106 A N 0.581 123.413 122.820 0.020 0.000 1.902 106 A HA -0.132 4.194 4.320 0.010 0.000 0.217 106 A C 2.541 180.142 177.584 0.029 0.000 1.181 106 A CA 1.242 53.294 52.037 0.026 0.000 0.623 106 A CB -0.715 18.301 19.000 0.027 0.000 0.818 106 A HN 0.145 nan 8.150 nan 0.000 0.443 107 V N -0.122 119.806 119.914 0.023 0.000 2.261 107 V HA -0.252 3.875 4.120 0.010 0.000 0.246 107 V C 3.074 179.180 176.094 0.020 0.000 1.047 107 V CA 2.011 64.324 62.300 0.022 0.000 1.015 107 V CB -1.321 30.510 31.823 0.013 0.000 0.642 107 V HN 0.609 nan 8.190 nan 0.000 0.446 108 A N -0.432 122.398 122.820 0.016 0.000 1.940 108 A HA -0.217 4.109 4.320 0.010 0.000 0.219 108 A C 2.475 180.071 177.584 0.019 0.000 1.176 108 A CA 2.278 54.323 52.037 0.014 0.000 0.631 108 A CB -0.707 18.300 19.000 0.011 0.000 0.814 108 A HN 0.510 nan 8.150 nan 0.000 0.446 109 S N -0.529 115.185 115.700 0.023 0.000 2.368 109 S HA -0.124 4.352 4.470 0.010 0.000 0.225 109 S C 1.884 176.505 174.600 0.034 0.000 1.030 109 S CA 1.380 59.596 58.200 0.027 0.000 0.999 109 S CB -0.428 62.789 63.200 0.029 0.000 0.844 109 S HN 0.357 nan 8.310 nan 0.000 0.459 110 V N 2.156 122.095 119.914 0.042 0.000 2.343 110 V HA -0.127 3.999 4.120 0.010 0.000 0.247 110 V C 2.260 178.376 176.094 0.037 0.000 1.051 110 V CA 1.261 63.594 62.300 0.056 0.000 1.036 110 V CB -0.587 31.281 31.823 0.076 0.000 0.654 110 V HN 0.378 nan 8.190 nan 0.000 0.451 111 L N 0.008 121.246 121.223 0.025 0.000 2.056 111 L HA -0.154 4.193 4.340 0.010 0.000 0.207 111 L C 2.318 179.196 176.870 0.014 0.000 1.078 111 L CA 2.231 57.079 54.840 0.013 0.000 0.749 111 L CB -1.465 40.598 42.059 0.008 0.000 0.901 111 L HN 0.436 nan 8.230 nan 0.000 0.433 112 D N -0.636 119.774 120.400 0.017 0.000 2.117 112 D HA -0.136 4.510 4.640 0.010 0.000 0.198 112 D C 2.190 178.502 176.300 0.020 0.000 0.982 112 D CA 0.879 54.889 54.000 0.017 0.000 0.828 112 D CB 0.370 41.180 40.800 0.017 0.000 0.967 112 D HN 0.048 nan 8.370 nan 0.000 0.464 113 V N 0.563 120.493 119.914 0.026 0.000 2.302 113 V HA -0.137 3.989 4.120 0.010 0.000 0.243 113 V C 2.028 178.138 176.094 0.028 0.000 1.036 113 V CA 1.607 63.925 62.300 0.029 0.000 1.020 113 V CB -0.541 31.305 31.823 0.037 0.000 0.657 113 V HN 0.198 nan 8.190 nan 0.000 0.453 114 N N -0.094 118.622 118.700 0.026 0.000 2.216 114 N HA -0.066 4.680 4.740 0.010 0.000 0.183 114 N C 1.508 177.021 175.510 0.005 0.000 1.017 114 N CA 1.339 54.400 53.050 0.017 0.000 0.861 114 N CB -0.140 38.349 38.487 0.004 0.000 0.986 114 N HN 0.381 nan 8.380 nan 0.000 0.428 115 V N -0.385 119.531 119.914 0.004 0.000 2.602 115 V HA 0.050 4.176 4.120 0.010 0.000 0.235 115 V C 2.252 178.350 176.094 0.007 0.000 1.087 115 V CA 0.477 62.778 62.300 0.002 0.000 1.117 115 V CB -0.614 31.208 31.823 -0.001 0.000 0.820 115 V HN -0.067 nan 8.190 nan 0.000 0.490 116 V N 1.658 121.578 119.914 0.009 0.000 2.407 116 V HA -0.146 3.980 4.120 0.010 0.000 0.248 116 V C 2.666 178.770 176.094 0.016 0.000 1.055 116 V CA 2.227 64.534 62.300 0.011 0.000 1.049 116 V CB -1.523 30.306 31.823 0.010 0.000 0.662 116 V HN 0.623 nan 8.190 nan 0.000 0.455 117 G N -0.215 108.597 108.800 0.020 0.000 2.422 117 G HA2 -0.228 3.738 3.960 0.010 0.000 0.218 117 G HA3 -0.228 3.738 3.960 0.010 0.000 0.218 117 G C 1.667 176.585 174.900 0.030 0.000 1.146 117 G CA 1.530 46.645 45.100 0.026 0.000 0.769 117 G HN 0.485 nan 8.290 nan 0.000 0.547 118 T N 0.716 115.284 114.554 0.023 0.000 2.857 118 T HA -0.063 4.293 4.350 0.010 0.000 0.266 118 T C 2.549 177.265 174.700 0.026 0.000 1.048 118 T CA 1.003 63.117 62.100 0.023 0.000 1.139 118 T CB -0.156 68.719 68.868 0.012 0.000 0.874 118 T HN 0.068 nan 8.240 nan 0.000 0.455 119 V N 1.750 121.676 119.914 0.019 0.000 2.343 119 V HA -0.202 3.924 4.120 0.010 0.000 0.247 119 V C 2.621 178.731 176.094 0.027 0.000 1.051 119 V CA 1.649 63.959 62.300 0.016 0.000 1.036 119 V CB -0.565 31.263 31.823 0.008 0.000 0.654 119 V HN 0.409 nan 8.190 nan 0.000 0.451 120 R N -0.782 119.736 120.500 0.031 0.000 2.091 120 R HA -0.150 4.196 4.340 0.010 0.000 0.238 120 R C 2.322 178.667 176.300 0.075 0.000 1.136 120 R CA 1.494 57.616 56.100 0.038 0.000 0.959 120 R CB -0.370 29.951 30.300 0.035 0.000 0.856 120 R HN 0.382 nan 8.270 nan 0.000 0.437 121 M N 0.498 120.160 119.600 0.103 0.000 2.117 121 M HA -0.121 4.365 4.480 0.010 0.000 0.262 121 M C 2.361 178.802 176.300 0.234 0.000 1.065 121 M CA 1.573 56.993 55.300 0.201 0.000 1.114 121 M CB -0.778 31.892 32.600 0.117 0.000 1.361 121 M HN 0.161 nan 8.290 nan 0.000 0.408 122 L N -0.314 120.979 121.223 0.116 0.000 2.083 122 L HA -0.229 4.117 4.340 0.010 0.000 0.209 122 L C 2.565 179.472 176.870 0.061 0.000 1.083 122 L CA 1.183 56.075 54.840 0.086 0.000 0.752 122 L CB -0.666 41.413 42.059 0.032 0.000 0.899 122 L HN 0.393 nan 8.230 nan 0.000 0.433 123 Q N -0.301 119.519 119.800 0.034 0.000 2.167 123 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 123 Q C 2.423 178.401 176.000 -0.037 0.000 0.970 123 Q CA 1.439 57.239 55.803 -0.006 0.000 0.855 123 Q CB -0.205 28.525 28.738 -0.013 0.000 0.911 123 Q HN 0.565 nan 8.270 nan 0.000 0.438 124 A N -0.171 122.624 122.820 -0.042 0.000 1.929 124 A HA -0.074 4.252 4.320 0.010 0.000 0.216 124 A C 1.439 178.780 177.584 -0.405 0.000 1.176 124 A CA 1.012 52.908 52.037 -0.234 0.000 0.628 124 A CB -0.229 18.593 19.000 -0.298 0.000 0.816 124 A HN 0.320 nan 8.150 nan 0.000 0.444 125 F N -1.211 118.722 119.950 -0.028 0.000 2.717 125 F HA 0.294 4.825 4.527 0.007 0.000 0.297 125 F C 1.775 177.557 175.800 -0.030 0.000 1.113 125 F CA -0.090 57.894 58.000 -0.026 0.000 1.319 125 F CB 0.039 39.026 39.000 -0.021 0.000 1.097 125 F HN 0.033 nan 8.300 nan 0.000 0.595 126 L N 0.630 121.917 121.223 0.106 0.000 2.046 126 L HA -0.125 4.221 4.340 0.010 0.000 0.208 126 L C -0.476 176.385 176.870 -0.016 0.000 1.077 126 L CA 1.438 56.293 54.840 0.026 0.000 0.747 126 L CB -1.625 40.417 42.059 -0.029 0.000 0.896 126 L HN 0.042 nan 8.230 nan 0.000 0.432 127 P HA -0.211 nan 4.420 nan 0.000 0.216 127 P C 1.184 178.478 177.300 -0.009 0.000 1.153 127 P CA 1.533 64.612 63.100 -0.034 0.000 0.858 127 P CB -0.021 31.653 31.700 -0.043 0.000 0.789 128 D N -1.211 119.188 120.400 -0.001 0.000 2.144 128 D HA -0.128 4.518 4.640 0.010 0.000 0.199 128 D C 1.784 178.109 176.300 0.041 0.000 0.984 128 D CA 1.184 55.195 54.000 0.019 0.000 0.834 128 D CB -0.153 40.658 40.800 0.019 0.000 0.955 128 D HN 0.127 nan 8.370 nan 0.000 0.465 129 M N 0.235 119.863 119.600 0.048 0.000 2.132 129 M HA -0.128 4.358 4.480 0.010 0.000 0.263 129 M C 2.247 178.576 176.300 0.050 0.000 1.065 129 M CA 1.249 56.580 55.300 0.051 0.000 1.122 129 M CB -0.063 32.563 32.600 0.044 0.000 1.365 129 M HN -0.147 nan 8.290 nan 0.000 0.411 130 K N 0.237 120.652 120.400 0.025 0.000 2.097 130 K HA -0.148 4.178 4.320 0.010 0.000 0.206 130 K C 2.103 178.799 176.600 0.160 0.000 1.049 130 K CA 1.178 57.516 56.287 0.086 0.000 0.933 130 K CB -0.294 32.164 32.500 -0.070 0.000 0.717 130 K HN 0.354 nan 8.250 nan 0.000 0.442 131 R N 1.387 121.942 120.500 0.092 0.000 2.153 131 R HA -0.064 4.282 4.340 0.010 0.000 0.218 131 R C 1.937 178.278 176.300 0.069 0.000 1.072 131 R CA 1.329 57.477 56.100 0.081 0.000 0.990 131 R CB -0.195 30.137 30.300 0.052 0.000 0.889 131 R HN 0.104 nan 8.270 nan 0.000 0.452 132 R N 0.368 120.907 120.500 0.065 0.000 2.161 132 R HA 0.001 4.348 4.340 0.010 0.000 0.213 132 R C 0.577 176.915 176.300 0.063 0.000 1.055 132 R CA 1.107 57.241 56.100 0.057 0.000 0.996 132 R CB -0.073 30.260 30.300 0.056 0.000 0.901 132 R HN 0.499 nan 8.270 nan 0.000 0.456 133 G N 0.581 109.430 108.800 0.082 0.000 2.182 133 G HA2 -0.268 3.698 3.960 0.010 0.000 0.248 133 G HA3 -0.268 3.698 3.960 0.010 0.000 0.248 133 G C -0.358 174.583 174.900 0.068 0.000 1.042 133 G CA 0.423 45.573 45.100 0.083 0.000 0.775 133 G HN 0.640 nan 8.290 nan 0.000 0.501 134 S N -1.860 113.881 115.700 0.068 0.000 2.567 134 S HA 1.007 5.483 4.470 0.010 0.000 0.270 134 S C -0.209 174.438 174.600 0.078 0.000 1.152 134 S CA 0.209 58.456 58.200 0.078 0.000 0.835 134 S CB 2.135 65.388 63.200 0.088 0.000 1.115 134 S HN 2.483 nan 8.310 nan 0.000 0.459 135 G N 1.124 109.989 108.800 0.107 0.000 2.307 135 G HA2 0.408 4.374 3.960 0.010 0.000 0.348 135 G HA3 0.408 4.374 3.960 0.010 0.000 0.348 135 G C -2.104 172.875 174.900 0.131 0.000 1.603 135 G CA -1.155 44.006 45.100 0.102 0.000 0.961 135 G HN 0.662 nan 8.290 nan 0.000 0.686 136 R N 0.061 120.632 120.500 0.119 0.000 2.599 136 R HA 0.737 5.083 4.340 0.010 0.000 0.295 136 R C -0.728 175.615 176.300 0.071 0.000 0.963 136 R CA -0.832 55.342 56.100 0.124 0.000 0.883 136 R CB 1.962 32.330 30.300 0.114 0.000 1.171 136 R HN 0.552 nan 8.270 nan 0.000 0.450 137 V N 4.854 124.806 119.914 0.064 0.000 2.444 137 V HA 0.469 4.595 4.120 0.010 0.000 0.294 137 V C -0.126 175.989 176.094 0.035 0.000 1.022 137 V CA -0.755 61.565 62.300 0.033 0.000 0.850 137 V CB 1.891 33.726 31.823 0.020 0.000 0.992 137 V HN 0.488 nan 8.190 nan 0.000 0.426 138 L N 5.391 126.636 121.223 0.038 0.000 2.322 138 L HA 0.735 5.081 4.340 0.010 0.000 0.281 138 L C -0.732 176.176 176.870 0.063 0.000 1.014 138 L CA -0.844 54.022 54.840 0.043 0.000 0.815 138 L CB 2.037 44.160 42.059 0.107 0.000 1.247 138 L HN 0.330 nan 8.230 nan 0.000 0.421 139 V N 1.145 121.070 119.914 0.018 0.000 2.487 139 V HA 0.271 4.397 4.120 0.010 0.000 0.298 139 V C 0.182 176.291 176.094 0.024 0.000 1.028 139 V CA -0.592 61.726 62.300 0.030 0.000 0.860 139 V CB 1.933 33.752 31.823 -0.007 0.000 0.991 139 V HN 0.747 nan 8.190 nan 0.000 0.427 140 T N 4.606 119.230 114.554 0.116 0.000 2.784 140 T HA 0.413 4.769 4.350 0.010 0.000 0.291 140 T C 0.630 175.352 174.700 0.036 0.000 0.942 140 T CA 0.367 62.553 62.100 0.143 0.000 1.161 140 T CB 0.616 69.623 68.868 0.232 0.000 0.885 140 T HN 0.945 nan 8.240 nan 0.000 0.534 141 G N 1.538 110.321 108.800 -0.028 0.000 2.601 141 G HA2 0.670 4.636 3.960 0.010 0.000 0.317 141 G HA3 0.670 4.636 3.960 0.010 0.000 0.317 141 G C -0.839 174.050 174.900 -0.018 0.000 1.246 141 G CA -0.628 44.436 45.100 -0.060 0.000 1.012 141 G HN 0.709 nan 8.290 nan 0.000 0.494 142 S N -2.091 113.589 115.700 -0.032 0.000 2.588 142 S HA 0.313 4.789 4.470 0.010 0.000 0.275 142 S C 0.843 175.438 174.600 -0.008 0.000 1.130 142 S CA 0.017 58.234 58.200 0.028 0.000 0.855 142 S CB 1.704 64.968 63.200 0.107 0.000 1.116 142 S HN 1.113 nan 8.310 nan 0.000 0.472 143 V N 3.910 123.825 119.914 0.002 0.000 2.594 143 V HA 0.107 4.234 4.120 0.010 0.000 0.253 143 V C 1.977 178.060 176.094 -0.019 0.000 1.069 143 V CA 2.790 65.068 62.300 -0.037 0.000 1.082 143 V CB -0.991 30.703 31.823 -0.215 0.000 0.680 143 V HN 1.021 nan 8.190 nan 0.000 0.469 144 G N -0.566 108.272 108.800 0.062 0.000 2.625 144 G HA2 -0.044 3.922 3.960 0.010 0.000 0.214 144 G HA3 -0.044 3.922 3.960 0.010 0.000 0.214 144 G C 1.315 176.295 174.900 0.133 0.000 1.132 144 G CA 0.598 45.798 45.100 0.168 0.000 0.782 144 G HN 0.706 nan 8.290 nan 0.000 0.538 145 G N -0.041 108.719 108.800 -0.067 0.000 2.939 145 G HA2 0.207 4.173 3.960 0.010 0.000 0.210 145 G HA3 0.207 4.173 3.960 0.010 0.000 0.210 145 G C 1.397 175.801 174.900 -0.827 0.000 1.160 145 G CA -0.012 44.922 45.100 -0.277 0.000 0.770 145 G HN 0.421 nan 8.290 nan 0.000 0.543 146 L N -0.415 120.500 121.223 -0.514 0.000 2.609 146 L HA 0.483 4.829 4.340 0.010 0.000 0.230 146 L C 0.735 177.393 176.870 -0.353 0.000 1.087 146 L CA 0.117 54.660 54.840 -0.495 0.000 0.874 146 L CB 0.109 42.076 42.059 -0.154 0.000 1.114 146 L HN 0.277 nan 8.230 nan 0.000 0.488 147 M N -1.339 118.217 119.600 -0.075 0.000 2.413 147 M HA 0.605 5.091 4.480 0.010 0.000 0.287 147 M C -0.566 175.936 176.300 0.337 0.000 1.186 147 M CA -0.591 54.742 55.300 0.055 0.000 0.927 147 M CB 1.638 34.169 32.600 -0.115 0.000 1.715 147 M HN -0.106 nan 8.290 nan 0.000 0.478 148 G N 3.529 112.513 108.800 0.306 0.000 2.406 148 G HA2 0.570 4.537 3.960 0.010 0.000 0.251 148 G HA3 0.570 4.537 3.960 0.010 0.000 0.251 148 G C -0.930 174.144 174.900 0.289 0.000 1.271 148 G CA -0.635 44.606 45.100 0.236 0.000 0.859 148 G HN 0.717 nan 8.290 nan 0.000 0.540 149 L N 4.286 125.622 121.223 0.189 0.000 2.362 149 L HA 0.396 4.742 4.340 0.010 0.000 0.275 149 L C -1.978 174.907 176.870 0.026 0.000 0.998 149 L CA -2.228 52.705 54.840 0.156 0.000 0.820 149 L CB 2.699 44.874 42.059 0.194 0.000 1.270 149 L HN 0.372 nan 8.230 nan 0.000 0.415 150 P HA 0.081 nan 4.420 nan 0.000 0.269 150 P C -0.059 177.045 177.300 -0.327 0.000 1.209 150 P CA 0.087 63.065 63.100 -0.205 0.000 0.776 150 P CB 0.465 32.122 31.700 -0.071 0.000 0.876 151 F N -0.017 119.814 119.950 -0.199 0.000 2.871 151 F HA -0.231 4.302 4.527 0.010 0.000 0.326 151 F C 0.583 176.263 175.800 -0.201 0.000 0.675 151 F CA 1.173 59.023 58.000 -0.251 0.000 1.188 151 F CB -2.824 35.992 39.000 -0.307 0.000 1.567 151 F HN 0.370 nan 8.300 nan 0.000 0.325 152 N N -0.306 118.383 118.700 -0.017 0.000 2.351 152 N HA 0.122 4.868 4.740 0.010 0.000 0.254 152 N C 0.833 176.396 175.510 0.088 0.000 1.241 152 N CA 0.093 53.194 53.050 0.084 0.000 0.883 152 N CB 0.172 38.750 38.487 0.151 0.000 1.202 152 N HN 0.189 nan 8.380 nan 0.000 0.512 153 D N 0.124 120.528 120.400 0.007 0.000 2.116 153 D HA -0.152 4.494 4.640 0.010 0.000 0.193 153 D C 1.638 177.932 176.300 -0.011 0.000 0.998 153 D CA 1.340 55.322 54.000 -0.031 0.000 0.836 153 D CB 0.100 40.863 40.800 -0.061 0.000 0.951 153 D HN 0.108 nan 8.370 nan 0.000 0.449 154 V N 0.349 120.281 119.914 0.029 0.000 2.535 154 V HA -0.196 3.930 4.120 0.010 0.000 0.246 154 V C 2.159 178.298 176.094 0.076 0.000 1.045 154 V CA 0.829 63.150 62.300 0.034 0.000 1.058 154 V CB -0.620 31.225 31.823 0.037 0.000 0.689 154 V HN 0.108 nan 8.190 nan 0.000 0.461 155 Y N 0.732 121.042 120.300 0.016 0.000 2.097 155 Y HA -0.310 4.268 4.550 0.046 0.000 0.282 155 Y C 2.599 178.536 175.900 0.063 0.000 1.152 155 Y CA 1.972 60.096 58.100 0.040 0.000 1.136 155 Y CB -0.764 37.725 38.460 0.049 0.000 0.975 155 Y HN 0.229 nan 8.280 nan 0.000 0.498 156 C N 0.373 119.714 119.300 0.067 0.000 2.425 156 C HA -0.135 4.331 4.460 0.010 0.000 0.277 156 C C 3.059 178.047 174.990 -0.004 0.000 1.280 156 C CA 1.035 60.079 59.018 0.044 0.000 1.744 156 C CB -1.851 25.938 27.740 0.081 0.000 1.989 156 C HN 0.747 nan 8.230 nan 0.000 0.491 157 A N 1.288 124.059 122.820 -0.081 0.000 1.883 157 A HA -0.223 4.103 4.320 0.010 0.000 0.217 157 A C 2.338 179.908 177.584 -0.024 0.000 1.186 157 A CA 2.674 54.656 52.037 -0.091 0.000 0.624 157 A CB -1.013 17.939 19.000 -0.079 0.000 0.822 157 A HN 0.713 nan 8.150 nan 0.000 0.444 158 S N -0.684 114.979 115.700 -0.061 0.000 2.383 158 S HA -0.136 4.341 4.470 0.010 0.000 0.227 158 S C 1.818 176.362 174.600 -0.093 0.000 1.026 158 S CA 1.406 59.563 58.200 -0.072 0.000 0.981 158 S CB -0.200 62.952 63.200 -0.081 0.000 0.818 158 S HN 0.453 nan 8.310 nan 0.000 0.472 159 K N 0.382 120.684 120.400 -0.163 0.000 2.167 159 K HA 0.204 4.530 4.320 0.010 0.000 0.203 159 K C 1.626 178.214 176.600 -0.020 0.000 1.052 159 K CA 0.560 56.756 56.287 -0.153 0.000 0.956 159 K CB -0.748 31.579 32.500 -0.288 0.000 0.735 159 K HN 0.452 nan 8.250 nan 0.000 0.451 160 F N 1.760 121.631 119.950 -0.131 0.000 2.171 160 F HA -0.129 4.373 4.527 -0.041 0.000 0.300 160 F C 2.421 178.177 175.800 -0.072 0.000 1.090 160 F CA 1.126 59.074 58.000 -0.086 0.000 1.293 160 F CB -0.713 38.245 39.000 -0.071 0.000 1.013 160 F HN 0.004 nan 8.300 nan 0.000 0.486 161 A N 0.035 122.927 122.820 0.119 0.000 1.908 161 A HA -0.161 4.165 4.320 0.010 0.000 0.218 161 A C 2.270 179.859 177.584 0.008 0.000 1.181 161 A CA 1.481 53.546 52.037 0.046 0.000 0.627 161 A CB -1.098 17.914 19.000 0.019 0.000 0.818 161 A HN 0.392 nan 8.150 nan 0.000 0.445 162 L N -0.563 120.650 121.223 -0.017 0.000 2.131 162 L HA -0.174 4.172 4.340 0.010 0.000 0.210 162 L C 2.635 179.477 176.870 -0.048 0.000 1.092 162 L CA 1.120 55.940 54.840 -0.034 0.000 0.759 162 L CB -0.559 41.471 42.059 -0.048 0.000 0.903 162 L HN 0.396 nan 8.230 nan 0.000 0.435 163 E N 0.270 120.428 120.200 -0.070 0.000 2.058 163 E HA -0.184 4.173 4.350 0.010 0.000 0.194 163 E C 2.183 178.751 176.600 -0.054 0.000 0.997 163 E CA 1.527 57.871 56.400 -0.093 0.000 0.801 163 E CB -0.428 29.174 29.700 -0.162 0.000 0.746 163 E HN 0.528 nan 8.360 nan 0.000 0.450 164 G N 1.478 110.263 108.800 -0.024 0.000 2.402 164 G HA2 -0.218 3.748 3.960 0.010 0.000 0.216 164 G HA3 -0.218 3.748 3.960 0.010 0.000 0.216 164 G C 1.659 176.552 174.900 -0.012 0.000 1.162 164 G CA 0.761 45.856 45.100 -0.008 0.000 0.777 164 G HN 0.207 nan 8.290 nan 0.000 0.539 165 L N 0.755 121.971 121.223 -0.013 0.000 1.994 165 L HA -0.067 4.279 4.340 0.010 0.000 0.208 165 L C 2.762 179.620 176.870 -0.020 0.000 1.071 165 L CA 1.911 56.743 54.840 -0.014 0.000 0.745 165 L CB -0.909 41.143 42.059 -0.012 0.000 0.892 165 L HN 0.250 nan 8.230 nan 0.000 0.431 166 C N -0.474 118.810 119.300 -0.026 0.000 2.440 166 C HA -0.107 4.359 4.460 0.010 0.000 0.278 166 C C 2.681 177.655 174.990 -0.026 0.000 1.295 166 C CA 0.902 59.903 59.018 -0.028 0.000 1.738 166 C CB -0.888 26.830 27.740 -0.037 0.000 1.987 166 C HN 0.677 nan 8.230 nan 0.000 0.492 167 E N 1.073 121.256 120.200 -0.029 0.000 2.072 167 E HA -0.157 4.200 4.350 0.010 0.000 0.191 167 E C 2.136 178.728 176.600 -0.014 0.000 0.985 167 E CA 1.349 57.734 56.400 -0.024 0.000 0.801 167 E CB 0.017 29.700 29.700 -0.028 0.000 0.750 167 E HN 0.557 nan 8.360 nan 0.000 0.452 168 S N 0.646 116.338 115.700 -0.013 0.000 2.368 168 S HA -0.140 4.336 4.470 0.010 0.000 0.225 168 S C 1.934 176.526 174.600 -0.013 0.000 1.030 168 S CA 0.924 59.118 58.200 -0.009 0.000 0.999 168 S CB -0.211 62.984 63.200 -0.009 0.000 0.844 168 S HN 0.263 nan 8.310 nan 0.000 0.459 169 L N 1.030 122.240 121.223 -0.021 0.000 2.093 169 L HA -0.090 4.256 4.340 0.010 0.000 0.208 169 L C 2.769 179.623 176.870 -0.027 0.000 1.085 169 L CA 1.082 55.901 54.840 -0.035 0.000 0.755 169 L CB -0.640 41.395 42.059 -0.041 0.000 0.904 169 L HN 0.327 nan 8.230 nan 0.000 0.435 170 A N -0.396 122.416 122.820 -0.013 0.000 1.933 170 A HA -0.152 4.174 4.320 0.010 0.000 0.218 170 A C 2.316 179.910 177.584 0.017 0.000 1.175 170 A CA 1.694 53.733 52.037 0.003 0.000 0.628 170 A CB -0.765 18.239 19.000 0.007 0.000 0.814 170 A HN 0.209 nan 8.150 nan 0.000 0.444 171 V N -0.354 119.568 119.914 0.014 0.000 2.343 171 V HA -0.237 3.889 4.120 0.010 0.000 0.247 171 V C 2.488 178.611 176.094 0.047 0.000 1.051 171 V CA 2.015 64.331 62.300 0.026 0.000 1.036 171 V CB -0.755 31.079 31.823 0.018 0.000 0.654 171 V HN 0.623 nan 8.190 nan 0.000 0.451 172 L N -0.345 120.901 121.223 0.040 0.000 2.072 172 L HA -0.037 4.309 4.340 0.010 0.000 0.205 172 L C 2.085 179.045 176.870 0.151 0.000 1.079 172 L CA 1.795 56.683 54.840 0.080 0.000 0.752 172 L CB -0.461 41.608 42.059 0.016 0.000 0.906 172 L HN 0.201 nan 8.230 nan 0.000 0.436 173 L N -0.864 120.388 121.223 0.048 0.000 2.456 173 L HA -0.139 4.207 4.340 0.010 0.000 0.224 173 L C 2.347 179.318 176.870 0.169 0.000 1.148 173 L CA 0.085 54.966 54.840 0.069 0.000 0.825 173 L CB -0.618 41.400 42.059 -0.067 0.000 0.937 173 L HN 0.353 nan 8.230 nan 0.000 0.450 174 L N 1.864 123.162 121.223 0.124 0.000 2.011 174 L HA -0.201 4.145 4.340 0.010 0.000 0.225 174 L C -0.220 176.699 176.870 0.082 0.000 1.084 174 L CA 2.412 57.305 54.840 0.088 0.000 0.791 174 L CB -1.538 40.563 42.059 0.070 0.000 0.898 174 L HN 0.214 nan 8.230 nan 0.000 0.440 175 P HA -0.034 nan 4.420 nan 0.000 0.249 175 P C 1.319 178.584 177.300 -0.058 0.000 1.229 175 P CA 0.758 63.851 63.100 -0.012 0.000 0.788 175 P CB -0.127 31.523 31.700 -0.084 0.000 1.072 176 F N 0.546 120.462 119.950 -0.056 0.000 2.710 176 F HA 0.256 4.792 4.527 0.014 0.000 0.298 176 F C 2.008 177.755 175.800 -0.089 0.000 1.137 176 F CA 1.262 59.226 58.000 -0.060 0.000 1.444 176 F CB -0.541 38.424 39.000 -0.057 0.000 1.111 176 F HN 0.096 nan 8.300 nan 0.000 0.580 177 G N 0.155 108.957 108.800 0.003 0.000 2.176 177 G HA2 -0.253 3.714 3.960 0.010 0.000 0.253 177 G HA3 -0.253 3.714 3.960 0.010 0.000 0.253 177 G C -0.028 174.670 174.900 -0.336 0.000 0.979 177 G CA 0.154 45.188 45.100 -0.110 0.000 0.641 177 G HN 0.142 nan 8.290 nan 0.000 0.530 178 V N 2.961 122.701 119.914 -0.289 0.000 2.394 178 V HA 0.506 4.632 4.120 0.010 0.000 0.282 178 V C 0.018 175.878 176.094 -0.389 0.000 1.031 178 V CA -0.909 61.243 62.300 -0.246 0.000 0.881 178 V CB 1.362 33.132 31.823 -0.087 0.000 0.982 178 V HN 0.341 nan 8.190 nan 0.000 0.451 179 H N 5.559 124.661 119.070 0.054 0.000 2.511 179 H HA 0.483 5.045 4.556 0.009 0.000 0.328 179 H C -0.549 174.800 175.328 0.036 0.000 1.044 179 H CA -0.419 55.659 56.048 0.049 0.000 1.212 179 H CB 2.317 32.113 29.762 0.056 0.000 1.428 179 H HN 0.483 nan 8.280 nan 0.000 0.483 180 L N 2.474 123.765 121.223 0.113 0.000 2.322 180 L HA 0.441 4.787 4.340 0.010 0.000 0.281 180 L C -0.628 176.284 176.870 0.069 0.000 1.014 180 L CA -0.318 54.562 54.840 0.066 0.000 0.815 180 L CB 1.104 43.175 42.059 0.021 0.000 1.247 180 L HN 0.447 nan 8.230 nan 0.000 0.421 181 S N 4.842 120.573 115.700 0.051 0.000 2.541 181 S HA 0.585 5.061 4.470 0.010 0.000 0.280 181 S C -0.853 173.735 174.600 -0.021 0.000 1.112 181 S CA -0.575 57.656 58.200 0.052 0.000 0.925 181 S CB 1.938 65.225 63.200 0.146 0.000 1.067 181 S HN 0.488 nan 8.310 nan 0.000 0.479 182 L N 2.957 124.143 121.223 -0.061 0.000 2.289 182 L HA 0.508 4.854 4.340 0.010 0.000 0.285 182 L C -0.684 176.062 176.870 -0.206 0.000 1.049 182 L CA -0.614 54.145 54.840 -0.135 0.000 0.804 182 L CB 0.646 42.607 42.059 -0.164 0.000 1.195 182 L HN 0.481 nan 8.230 nan 0.000 0.428 183 I N 3.478 123.867 120.570 -0.303 0.000 2.337 183 I HA 0.189 4.366 4.170 0.010 0.000 0.285 183 I C -0.018 175.919 176.117 -0.301 0.000 1.041 183 I CA -0.580 60.462 61.300 -0.431 0.000 1.199 183 I CB 0.884 38.273 38.000 -1.020 0.000 1.370 183 I HN 0.537 nan 8.210 nan 0.000 0.470 184 E N 5.195 125.203 120.200 -0.321 0.000 2.070 184 E HA 0.191 4.547 4.350 0.010 0.000 0.282 184 E C -0.587 175.982 176.600 -0.052 0.000 1.104 184 E CA -0.119 56.139 56.400 -0.236 0.000 0.876 184 E CB 1.145 30.573 29.700 -0.454 0.000 1.055 184 E HN 0.430 nan 8.360 nan 0.000 0.401 185 C N 2.768 122.074 119.300 0.010 0.000 2.365 185 C HA 0.625 5.091 4.460 0.010 0.000 0.351 185 C C 1.382 176.435 174.990 0.106 0.000 1.240 185 C CA -0.592 58.474 59.018 0.081 0.000 2.062 185 C CB 0.891 28.693 27.740 0.103 0.000 2.387 185 C HN 0.830 nan 8.230 nan 0.000 0.537 186 G N 2.550 111.442 108.800 0.153 0.000 2.574 186 G HA2 0.573 4.540 3.960 0.010 0.000 0.248 186 G HA3 0.573 4.540 3.960 0.010 0.000 0.248 186 G C -2.510 172.454 174.900 0.107 0.000 1.422 186 G CA -0.463 44.736 45.100 0.166 0.000 1.051 186 G HN 0.615 nan 8.290 nan 0.000 0.560 187 P HA 0.275 nan 4.420 nan 0.000 0.268 187 P C -0.865 176.380 177.300 -0.091 0.000 1.204 187 P CA 0.037 63.166 63.100 0.048 0.000 0.768 187 P CB 1.353 33.049 31.700 -0.006 0.000 0.842 188 V N 3.857 123.759 119.914 -0.020 0.000 2.638 188 V HA 0.182 4.308 4.120 0.010 0.000 0.306 188 V C 0.386 176.473 176.094 -0.011 0.000 1.052 188 V CA -0.837 61.423 62.300 -0.066 0.000 0.885 188 V CB 1.222 33.068 31.823 0.037 0.000 0.999 188 V HN 0.578 nan 8.190 nan 0.000 0.424 189 H N 4.026 123.071 119.070 -0.043 0.000 3.091 189 H HA 0.350 4.913 4.556 0.012 0.000 0.289 189 H C 0.481 175.857 175.328 0.081 0.000 0.995 189 H CA 0.719 56.808 56.048 0.069 0.000 1.461 189 H CB 0.782 30.520 29.762 -0.039 0.000 1.510 189 H HN 0.929 nan 8.280 nan 0.000 0.546 199 S N 0.454 116.209 115.700 0.092 0.000 2.550 199 S HA 0.202 4.678 4.470 0.010 0.000 0.285 199 S C -1.232 173.466 174.600 0.162 0.000 1.326 199 S CA 0.271 58.532 58.200 0.101 0.000 1.037 199 S CB 1.283 64.528 63.200 0.075 0.000 0.838 199 S HN 0.311 nan 8.310 nan 0.000 0.519 200 P HA -0.116 nan 4.420 nan 0.000 0.216 200 P C 1.187 178.660 177.300 0.288 0.000 1.153 200 P CA 1.439 64.746 63.100 0.346 0.000 0.858 200 P CB -0.030 31.865 31.700 0.324 0.000 0.789 201 E N -0.372 119.910 120.200 0.138 0.000 2.038 201 E HA -0.202 4.154 4.350 0.010 0.000 0.195 201 E C 2.070 178.702 176.600 0.054 0.000 1.000 201 E CA 1.178 57.609 56.400 0.052 0.000 0.803 201 E CB -0.843 28.878 29.700 0.035 0.000 0.750 201 E HN 0.253 nan 8.360 nan 0.000 0.448 202 E N 0.140 120.388 120.200 0.080 0.000 2.106 202 E HA -0.089 4.267 4.350 0.010 0.000 0.192 202 E C 2.214 178.870 176.600 0.094 0.000 0.984 202 E CA 0.581 57.022 56.400 0.068 0.000 0.806 202 E CB -0.141 29.595 29.700 0.059 0.000 0.750 202 E HN 0.129 nan 8.360 nan 0.000 0.458 203 V N 1.433 121.450 119.914 0.171 0.000 2.358 203 V HA -0.232 3.894 4.120 0.010 0.000 0.246 203 V C 2.486 178.723 176.094 0.239 0.000 1.047 203 V CA 1.357 63.790 62.300 0.221 0.000 1.035 203 V CB -0.526 31.497 31.823 0.333 0.000 0.658 203 V HN 0.184 nan 8.190 nan 0.000 0.452 204 L N 0.704 122.029 121.223 0.170 0.000 2.079 204 L HA -0.188 4.158 4.340 0.010 0.000 0.210 204 L C 2.014 178.837 176.870 -0.080 0.000 1.081 204 L CA 2.050 56.790 54.840 -0.166 0.000 0.752 204 L CB -0.929 40.783 42.059 -0.578 0.000 0.896 204 L HN 0.336 nan 8.230 nan 0.000 0.433 205 D N -0.424 119.957 120.400 -0.032 0.000 2.264 205 D HA -0.115 4.531 4.640 0.010 0.000 0.208 205 D C 1.686 177.988 176.300 0.004 0.000 0.966 205 D CA 0.929 54.916 54.000 -0.020 0.000 0.864 205 D CB -0.055 40.739 40.800 -0.009 0.000 0.933 205 D HN 0.477 nan 8.370 nan 0.000 0.499 206 R N -0.558 119.959 120.500 0.029 0.000 2.432 206 R HA 0.195 4.541 4.340 0.010 0.000 0.260 206 R C 0.635 176.962 176.300 0.045 0.000 0.935 206 R CA 0.039 56.158 56.100 0.032 0.000 1.080 206 R CB 1.070 31.389 30.300 0.032 0.000 1.155 206 R HN -0.055 nan 8.270 nan 0.000 0.531 207 T N 0.118 114.709 114.554 0.063 0.000 2.696 207 T HA 0.130 4.486 4.350 0.010 0.000 0.291 207 T C -1.676 173.070 174.700 0.077 0.000 1.095 207 T CA -0.898 61.255 62.100 0.087 0.000 1.026 207 T CB 1.571 70.522 68.868 0.138 0.000 1.390 207 T HN 0.202 nan 8.240 nan 0.000 0.513 208 D N 1.030 121.490 120.400 0.099 0.000 2.294 208 D HA 0.183 4.829 4.640 0.010 0.000 0.250 208 D C 1.288 177.630 176.300 0.069 0.000 1.058 208 D CA -0.599 53.440 54.000 0.065 0.000 0.950 208 D CB 1.359 42.214 40.800 0.093 0.000 1.158 208 D HN 0.381 nan 8.370 nan 0.000 0.453 209 I N 0.707 121.234 120.570 -0.072 0.000 2.335 209 I HA -0.292 3.884 4.170 0.010 0.000 0.251 209 I C 2.035 178.132 176.117 -0.033 0.000 1.129 209 I CA 1.497 62.735 61.300 -0.103 0.000 1.402 209 I CB -0.414 37.428 38.000 -0.264 0.000 1.069 209 I HN 0.397 nan 8.210 nan 0.000 0.424 210 H N -0.666 118.501 119.070 0.160 0.000 2.333 210 H HA -0.028 4.534 4.556 0.009 0.000 0.302 210 H C 2.191 177.672 175.328 0.253 0.000 1.075 210 H CA 1.873 58.018 56.048 0.162 0.000 1.348 210 H CB -0.944 28.867 29.762 0.082 0.000 1.393 210 H HN 0.294 nan 8.280 nan 0.000 0.509 211 T N 1.652 116.415 114.554 0.348 0.000 2.746 211 T HA -0.154 4.202 4.350 0.010 0.000 0.267 211 T C 1.868 176.820 174.700 0.420 0.000 1.039 211 T CA 1.108 63.433 62.100 0.376 0.000 1.142 211 T CB -0.560 68.489 68.868 0.303 0.000 0.866 211 T HN 0.189 nan 8.240 nan 0.000 0.444 212 F N 1.387 121.473 119.950 0.228 0.000 2.095 212 F HA -0.180 4.354 4.527 0.010 0.000 0.298 212 F C 2.395 178.354 175.800 0.266 0.000 1.104 212 F CA 1.982 60.114 58.000 0.219 0.000 1.232 212 F CB -0.426 38.658 39.000 0.140 0.000 0.987 212 F HN 0.291 nan 8.300 nan 0.000 0.475 213 H N -0.094 119.156 119.070 0.300 0.000 2.387 213 H HA -0.091 4.471 4.556 0.010 0.000 0.299 213 H C 2.307 177.764 175.328 0.215 0.000 1.090 213 H CA 1.731 57.899 56.048 0.200 0.000 1.332 213 H CB -0.042 29.834 29.762 0.189 0.000 1.386 213 H HN -0.046 nan 8.280 nan 0.000 0.516 214 R N -0.367 120.339 120.500 0.345 0.000 2.115 214 R HA -0.114 4.232 4.340 0.010 0.000 0.230 214 R C 2.120 178.671 176.300 0.419 0.000 1.111 214 R CA 0.941 57.282 56.100 0.402 0.000 0.976 214 R CB -1.032 29.507 30.300 0.398 0.000 0.870 214 R HN 0.381 nan 8.270 nan 0.000 0.445 215 F N 0.725 120.550 119.950 -0.209 0.000 2.134 215 F HA -0.234 4.299 4.527 0.011 0.000 0.299 215 F C 2.205 177.779 175.800 -0.377 0.000 1.097 215 F CA 0.908 58.390 58.000 -0.864 0.000 1.264 215 F CB -0.824 37.585 39.000 -0.984 0.000 1.001 215 F HN 0.026 nan 8.300 nan 0.000 0.479 216 Y N 1.195 121.216 120.300 -0.465 0.000 2.128 216 Y HA -0.279 4.277 4.550 0.010 0.000 0.284 216 Y C 2.511 178.235 175.900 -0.294 0.000 1.154 216 Y CA 2.380 60.203 58.100 -0.462 0.000 1.149 216 Y CB -0.740 37.492 38.460 -0.380 0.000 0.976 216 Y HN 0.217 nan 8.280 nan 0.000 0.505 217 Q N -1.320 118.518 119.800 0.063 0.000 2.084 217 Q HA -0.266 4.080 4.340 0.010 0.000 0.202 217 Q C 2.094 178.076 176.000 -0.031 0.000 0.978 217 Q CA 1.977 57.830 55.803 0.083 0.000 0.844 217 Q CB -0.603 28.310 28.738 0.291 0.000 0.898 217 Q HN 0.709 nan 8.270 nan 0.000 0.426 218 Y N 1.348 121.634 120.300 -0.023 0.000 2.097 218 Y HA -0.259 4.299 4.550 0.014 0.000 0.282 218 Y C 1.848 177.639 175.900 -0.182 0.000 1.152 218 Y CA 1.526 59.575 58.100 -0.085 0.000 1.136 218 Y CB -0.312 38.242 38.460 0.157 0.000 0.975 218 Y HN 0.007 nan 8.280 nan 0.000 0.498 219 L N -0.133 120.821 121.223 -0.448 0.000 2.042 219 L HA -0.265 4.081 4.340 0.010 0.000 0.210 219 L C 2.819 179.367 176.870 -0.536 0.000 1.076 219 L CA 1.319 55.818 54.840 -0.567 0.000 0.749 219 L CB -1.061 40.588 42.059 -0.682 0.000 0.893 219 L HN 0.384 nan 8.230 nan 0.000 0.432 220 A N -0.627 121.869 122.820 -0.539 0.000 1.902 220 A HA -0.294 4.032 4.320 0.010 0.000 0.217 220 A C 2.114 179.525 177.584 -0.288 0.000 1.181 220 A CA 1.977 53.762 52.037 -0.420 0.000 0.623 220 A CB -0.820 17.932 19.000 -0.412 0.000 0.818 220 A HN 0.560 nan 8.150 nan 0.000 0.443 221 H N -0.289 118.562 119.070 -0.365 0.000 2.321 221 H HA -0.081 4.480 4.556 0.009 0.000 0.300 221 H C 2.399 177.526 175.328 -0.334 0.000 1.087 221 H CA 2.088 57.948 56.048 -0.313 0.000 1.319 221 H CB -0.286 29.267 29.762 -0.350 0.000 1.379 221 H HN 0.389 nan 8.280 nan 0.000 0.501 222 S N -0.228 115.122 115.700 -0.584 0.000 2.370 222 S HA -0.169 4.307 4.470 0.010 0.000 0.226 222 S C 2.032 176.441 174.600 -0.319 0.000 1.033 222 S CA 1.526 59.408 58.200 -0.528 0.000 1.011 222 S CB -0.194 62.611 63.200 -0.660 0.000 0.852 222 S HN 0.484 nan 8.310 nan 0.000 0.457 223 K N 0.169 120.388 120.400 -0.303 0.000 2.097 223 K HA -0.127 4.199 4.320 0.010 0.000 0.206 223 K C 2.410 178.940 176.600 -0.118 0.000 1.049 223 K CA 1.458 57.634 56.287 -0.184 0.000 0.933 223 K CB -0.293 32.082 32.500 -0.207 0.000 0.717 223 K HN 0.351 nan 8.250 nan 0.000 0.442 224 Q N 1.134 120.819 119.800 -0.192 0.000 2.079 224 Q HA -0.092 4.254 4.340 0.010 0.000 0.200 224 Q C 1.931 177.842 176.000 -0.148 0.000 0.974 224 Q CA 1.305 57.017 55.803 -0.151 0.000 0.840 224 Q CB -0.129 28.512 28.738 -0.161 0.000 0.898 224 Q HN 0.043 nan 8.270 nan 0.000 0.430 225 V N 0.413 120.179 119.914 -0.246 0.000 2.358 225 V HA -0.193 3.933 4.120 0.010 0.000 0.246 225 V C 1.992 178.046 176.094 -0.067 0.000 1.047 225 V CA 1.799 63.997 62.300 -0.170 0.000 1.035 225 V CB -0.741 30.949 31.823 -0.221 0.000 0.658 225 V HN 0.394 nan 8.190 nan 0.000 0.452 226 F N 1.147 120.997 119.950 -0.167 0.000 2.126 226 F HA -0.203 4.329 4.527 0.008 0.000 0.299 226 F C 2.581 178.303 175.800 -0.130 0.000 1.096 226 F CA 1.825 59.735 58.000 -0.149 0.000 1.255 226 F CB -0.180 38.727 39.000 -0.155 0.000 0.997 226 F HN -0.036 nan 8.300 nan 0.000 0.479 227 R N 0.042 120.580 120.500 0.065 0.000 2.096 227 R HA -0.156 4.190 4.340 0.010 0.000 0.235 227 R C 2.137 178.408 176.300 -0.048 0.000 1.127 227 R CA 1.947 58.067 56.100 0.033 0.000 0.968 227 R CB -0.349 29.973 30.300 0.037 0.000 0.861 227 R HN 0.403 nan 8.270 nan 0.000 0.440 228 E N -0.800 119.353 120.200 -0.078 0.000 2.122 228 E HA -0.014 4.343 4.350 0.010 0.000 0.190 228 E C 1.295 177.828 176.600 -0.112 0.000 0.977 228 E CA 1.028 57.380 56.400 -0.080 0.000 0.820 228 E CB 0.275 29.929 29.700 -0.077 0.000 0.770 228 E HN 0.327 nan 8.360 nan 0.000 0.462 229 A N 0.482 123.205 122.820 -0.162 0.000 2.469 229 A HA 0.507 4.833 4.320 0.010 0.000 0.245 229 A C 0.785 178.209 177.584 -0.267 0.000 1.221 229 A CA -0.021 51.916 52.037 -0.166 0.000 0.946 229 A CB 0.453 19.393 19.000 -0.101 0.000 1.049 229 A HN 0.172 nan 8.150 nan 0.000 0.529 230 A N 0.537 123.023 122.820 -0.558 0.000 2.511 230 A HA 0.408 4.734 4.320 0.010 0.000 0.242 230 A C 0.272 177.569 177.584 -0.479 0.000 1.069 230 A CA 0.194 51.720 52.037 -0.853 0.000 0.763 230 A CB -0.051 17.724 19.000 -2.042 0.000 1.001 230 A HN 0.597 nan 8.150 nan 0.000 0.498 231 Q N 1.241 120.878 119.800 -0.272 0.000 2.227 231 Q HA 0.169 4.516 4.340 0.010 0.000 0.245 231 Q C -0.291 175.712 176.000 0.006 0.000 0.926 231 Q CA -0.424 55.331 55.803 -0.080 0.000 0.895 231 Q CB 0.900 29.616 28.738 -0.036 0.000 1.230 231 Q HN 0.874 nan 8.270 nan 0.000 0.450 232 N N 2.324 121.053 118.700 0.048 0.000 2.492 232 N HA -0.009 4.737 4.740 0.010 0.000 0.260 232 N C -1.695 173.779 175.510 -0.059 0.000 1.215 232 N CA -1.084 51.975 53.050 0.015 0.000 0.923 232 N CB 0.675 39.150 38.487 -0.020 0.000 1.092 232 N HN 0.406 nan 8.380 nan 0.000 0.448 233 P HA -0.120 nan 4.420 nan 0.000 0.220 233 P C 0.281 177.478 177.300 -0.173 0.000 1.148 233 P CA 1.287 64.228 63.100 -0.266 0.000 0.803 233 P CB 0.327 31.574 31.700 -0.756 0.000 0.782 234 E N 0.360 120.480 120.200 -0.134 0.000 2.072 234 E HA -0.177 4.179 4.350 0.010 0.000 0.191 234 E C 2.154 178.747 176.600 -0.010 0.000 0.985 234 E CA 1.089 57.465 56.400 -0.039 0.000 0.801 234 E CB -0.673 29.016 29.700 -0.017 0.000 0.750 234 E HN 0.421 nan 8.360 nan 0.000 0.452 235 E N 0.113 120.308 120.200 -0.010 0.000 2.072 235 E HA -0.137 4.219 4.350 0.010 0.000 0.191 235 E C 1.850 178.474 176.600 0.040 0.000 0.985 235 E CA 0.965 57.373 56.400 0.013 0.000 0.801 235 E CB 0.191 29.896 29.700 0.009 0.000 0.750 235 E HN 0.070 nan 8.360 nan 0.000 0.452 236 V N 1.140 121.082 119.914 0.047 0.000 2.307 236 V HA -0.234 3.892 4.120 0.010 0.000 0.245 236 V C 2.432 178.651 176.094 0.208 0.000 1.045 236 V CA 1.725 64.094 62.300 0.116 0.000 1.024 236 V CB -0.741 31.149 31.823 0.112 0.000 0.651 236 V HN 0.430 nan 8.190 nan 0.000 0.449 237 A N -0.216 122.668 122.820 0.107 0.000 1.940 237 A HA -0.272 4.055 4.320 0.010 0.000 0.219 237 A C 2.149 179.803 177.584 0.116 0.000 1.176 237 A CA 2.092 54.169 52.037 0.068 0.000 0.631 237 A CB -0.511 18.465 19.000 -0.041 0.000 0.814 237 A HN 0.527 nan 8.150 nan 0.000 0.446 238 E N -0.283 119.960 120.200 0.072 0.000 2.204 238 E HA -0.079 4.277 4.350 0.010 0.000 0.194 238 E C 1.780 178.406 176.600 0.044 0.000 0.989 238 E CA 1.067 57.493 56.400 0.043 0.000 0.824 238 E CB -0.293 29.422 29.700 0.026 0.000 0.756 238 E HN 0.324 nan 8.360 nan 0.000 0.477 239 V N 0.170 120.123 119.914 0.065 0.000 2.427 239 V HA -0.213 3.913 4.120 0.010 0.000 0.248 239 V C 1.752 177.768 176.094 -0.130 0.000 1.051 239 V CA 1.522 63.803 62.300 -0.031 0.000 1.048 239 V CB -0.605 31.196 31.823 -0.036 0.000 0.666 239 V HN 0.237 nan 8.190 nan 0.000 0.456 240 F N -0.615 119.247 119.950 -0.147 0.000 2.134 240 F HA -0.147 4.384 4.527 0.007 0.000 0.299 240 F C 2.255 177.935 175.800 -0.199 0.000 1.097 240 F CA 1.233 59.124 58.000 -0.181 0.000 1.264 240 F CB -0.663 38.252 39.000 -0.142 0.000 1.001 240 F HN 0.033 nan 8.300 nan 0.000 0.479 241 L N -0.403 120.840 121.223 0.034 0.000 2.046 241 L HA -0.207 4.139 4.340 0.010 0.000 0.208 241 L C 2.334 179.172 176.870 -0.054 0.000 1.077 241 L CA 1.936 56.758 54.840 -0.031 0.000 0.747 241 L CB -1.785 40.260 42.059 -0.024 0.000 0.896 241 L HN 0.216 nan 8.230 nan 0.000 0.432 242 T N 0.220 114.718 114.554 -0.093 0.000 2.746 242 T HA -0.153 4.203 4.350 0.010 0.000 0.267 242 T C 1.973 176.522 174.700 -0.252 0.000 1.039 242 T CA 1.406 63.432 62.100 -0.124 0.000 1.142 242 T CB -0.155 68.655 68.868 -0.097 0.000 0.866 242 T HN 0.443 nan 8.240 nan 0.000 0.444 243 A N 1.062 123.573 122.820 -0.514 0.000 1.933 243 A HA 0.045 4.371 4.320 0.010 0.000 0.218 243 A C 2.300 179.728 177.584 -0.260 0.000 1.175 243 A CA 1.075 52.686 52.037 -0.710 0.000 0.628 243 A CB -0.793 17.619 19.000 -0.978 0.000 0.814 243 A HN 0.475 nan 8.150 nan 0.000 0.444 244 L N -1.125 120.013 121.223 -0.143 0.000 2.083 244 L HA -0.155 4.191 4.340 0.010 0.000 0.209 244 L C 2.693 179.567 176.870 0.006 0.000 1.083 244 L CA 1.270 56.095 54.840 -0.026 0.000 0.752 244 L CB -0.354 41.724 42.059 0.031 0.000 0.899 244 L HN 0.376 nan 8.230 nan 0.000 0.433 245 R N -0.027 120.471 120.500 -0.002 0.000 2.240 245 R HA 0.170 4.516 4.340 0.010 0.000 0.203 245 R C 0.855 177.151 176.300 -0.007 0.000 1.011 245 R CA 0.215 56.325 56.100 0.017 0.000 1.007 245 R CB -0.070 30.250 30.300 0.033 0.000 0.911 245 R HN 0.172 nan 8.270 nan 0.000 0.468 246 A N 2.592 125.397 122.820 -0.026 0.000 2.488 246 A HA 0.157 4.483 4.320 0.010 0.000 0.249 246 A C -1.561 175.991 177.584 -0.052 0.000 1.083 246 A CA -1.142 50.890 52.037 -0.009 0.000 0.768 246 A CB 0.245 19.273 19.000 0.047 0.000 1.017 246 A HN -0.029 nan 8.150 nan 0.000 0.496 247 P HA -0.047 nan 4.420 nan 0.000 0.217 247 P C -0.001 177.213 177.300 -0.143 0.000 1.151 247 P CA 1.381 64.438 63.100 -0.072 0.000 0.828 247 P CB 0.166 31.850 31.700 -0.026 0.000 0.788 248 K N -0.084 120.259 120.400 -0.094 0.000 2.753 248 K HA 0.289 4.615 4.320 0.010 0.000 0.185 248 K C -2.574 174.014 176.600 -0.021 0.000 1.071 248 K CA -1.555 54.683 56.287 -0.082 0.000 0.999 248 K CB 1.078 33.577 32.500 -0.001 0.000 1.244 248 K HN 0.079 nan 8.250 nan 0.000 0.594 249 P HA -0.023 nan 4.420 nan 0.000 0.268 249 P C 0.125 177.500 177.300 0.125 0.000 1.205 249 P CA -0.030 63.150 63.100 0.134 0.000 0.771 249 P CB 0.634 32.407 31.700 0.123 0.000 0.858 250 T N -0.358 114.233 114.554 0.062 0.000 2.816 250 T HA 0.129 4.485 4.350 0.010 0.000 0.282 250 T C 1.144 175.813 174.700 -0.052 0.000 0.993 250 T CA -0.752 61.291 62.100 -0.094 0.000 0.994 250 T CB 0.471 69.160 68.868 -0.298 0.000 1.025 250 T HN 0.203 nan 8.240 nan 0.000 0.529 251 L N -0.197 120.986 121.223 -0.067 0.000 2.083 251 L HA 0.237 4.583 4.340 0.010 0.000 0.209 251 L C 1.107 177.916 176.870 -0.102 0.000 1.083 251 L CA 1.536 56.348 54.840 -0.046 0.000 0.752 251 L CB -0.491 41.542 42.059 -0.044 0.000 0.899 251 L HN 0.607 nan 8.230 nan 0.000 0.433 252 R N -1.631 118.734 120.500 -0.224 0.000 2.686 252 R HA 0.434 4.780 4.340 0.010 0.000 0.283 252 R C -1.685 174.291 176.300 -0.540 0.000 0.978 252 R CA -0.652 55.248 56.100 -0.333 0.000 0.897 252 R CB 1.674 31.745 30.300 -0.382 0.000 1.192 252 R HN -0.032 nan 8.270 nan 0.000 0.457 253 Y N 1.579 121.644 120.300 -0.392 0.000 2.446 253 Y HA 0.454 5.009 4.550 0.008 0.000 0.345 253 Y C -0.582 175.026 175.900 -0.488 0.000 0.984 253 Y CA -0.640 57.292 58.100 -0.280 0.000 1.058 253 Y CB 1.656 39.986 38.460 -0.216 0.000 1.220 253 Y HN 0.390 nan 8.280 nan 0.000 0.455 254 F N 0.353 120.338 119.950 0.058 0.000 2.458 254 F HA 0.252 4.785 4.527 0.011 0.000 0.336 254 F C 1.236 177.065 175.800 0.047 0.000 1.114 254 F CA -0.764 57.256 58.000 0.034 0.000 0.987 254 F CB 2.076 41.087 39.000 0.018 0.000 1.130 254 F HN 0.583 nan 8.300 nan 0.000 0.458 255 T N -2.304 112.356 114.554 0.177 0.000 3.055 255 T HA 0.052 4.409 4.350 0.010 0.000 0.265 255 T C 0.618 175.397 174.700 0.131 0.000 1.111 255 T CA 0.886 63.060 62.100 0.123 0.000 1.118 255 T CB -0.025 68.897 68.868 0.091 0.000 0.909 255 T HN 0.590 nan 8.240 nan 0.000 0.501 256 T N -0.263 114.397 114.554 0.177 0.000 2.853 256 T HA 0.448 4.804 4.350 0.010 0.000 0.311 256 T C -1.075 173.679 174.700 0.090 0.000 1.307 256 T CA -0.585 61.578 62.100 0.105 0.000 1.019 256 T CB 2.102 71.015 68.868 0.075 0.000 1.264 256 T HN -0.021 nan 8.240 nan 0.000 0.497 257 E N 0.886 121.077 120.200 -0.015 0.000 2.481 257 E HA 0.306 4.662 4.350 0.010 0.000 0.198 257 E C 1.827 178.345 176.600 -0.136 0.000 1.027 257 E CA -0.183 56.168 56.400 -0.082 0.000 0.900 257 E CB 0.174 29.820 29.700 -0.089 0.000 0.993 257 E HN 0.465 nan 8.360 nan 0.000 0.482 258 R N -0.089 120.278 120.500 -0.222 0.000 2.105 258 R HA -0.116 4.230 4.340 0.010 0.000 0.239 258 R C 0.553 176.511 176.300 -0.569 0.000 1.135 258 R CA 1.312 57.128 56.100 -0.473 0.000 0.967 258 R CB -0.041 29.791 30.300 -0.778 0.000 0.861 258 R HN 0.226 nan 8.270 nan 0.000 0.442 259 F N -0.284 119.669 119.950 0.005 0.000 2.695 259 F HA 0.158 4.695 4.527 0.017 0.000 0.303 259 F C 1.599 177.392 175.800 -0.013 0.000 1.091 259 F CA -0.346 57.669 58.000 0.025 0.000 1.300 259 F CB 0.202 39.243 39.000 0.068 0.000 1.071 259 F HN -0.076 nan 8.300 nan 0.000 0.578 260 L N 0.767 121.998 121.223 0.013 0.000 2.012 260 L HA -0.158 4.189 4.340 0.010 0.000 0.210 260 L C -0.326 176.528 176.870 -0.027 0.000 1.073 260 L CA 1.554 56.344 54.840 -0.082 0.000 0.748 260 L CB -1.852 40.087 42.059 -0.201 0.000 0.891 260 L HN 0.072 nan 8.230 nan 0.000 0.431 261 P HA -0.202 nan 4.420 nan 0.000 0.215 261 P C 1.967 179.309 177.300 0.070 0.000 1.157 261 P CA 1.469 64.578 63.100 0.014 0.000 0.874 261 P CB 0.058 31.759 31.700 0.003 0.000 0.790 262 L N -1.678 119.622 121.223 0.130 0.000 2.046 262 L HA -0.181 4.165 4.340 0.010 0.000 0.208 262 L C 2.407 179.396 176.870 0.199 0.000 1.077 262 L CA 1.024 55.992 54.840 0.213 0.000 0.747 262 L CB -0.984 41.261 42.059 0.310 0.000 0.896 262 L HN -0.007 nan 8.230 nan 0.000 0.432 263 L N -0.448 120.851 121.223 0.127 0.000 2.012 263 L HA -0.197 4.149 4.340 0.010 0.000 0.210 263 L C 2.748 179.630 176.870 0.020 0.000 1.073 263 L CA 1.733 56.600 54.840 0.047 0.000 0.748 263 L CB -0.584 41.483 42.059 0.013 0.000 0.891 263 L HN 0.103 nan 8.230 nan 0.000 0.431 264 R N -0.491 120.018 120.500 0.014 0.000 2.096 264 R HA -0.166 4.180 4.340 0.010 0.000 0.235 264 R C 2.242 178.562 176.300 0.034 0.000 1.127 264 R CA 1.942 58.045 56.100 0.005 0.000 0.968 264 R CB -0.997 29.297 30.300 -0.010 0.000 0.861 264 R HN 0.577 nan 8.270 nan 0.000 0.440 265 M N 0.355 119.996 119.600 0.070 0.000 2.117 265 M HA -0.183 4.303 4.480 0.010 0.000 0.262 265 M C 2.387 178.758 176.300 0.119 0.000 1.065 265 M CA 1.638 56.996 55.300 0.097 0.000 1.114 265 M CB -0.142 32.537 32.600 0.130 0.000 1.361 265 M HN -0.030 nan 8.290 nan 0.000 0.408 266 R N 0.693 121.270 120.500 0.129 0.000 2.070 266 R HA -0.139 4.207 4.340 0.010 0.000 0.232 266 R C 2.095 178.405 176.300 0.017 0.000 1.138 266 R CA 2.025 58.158 56.100 0.056 0.000 0.936 266 R CB -0.578 29.627 30.300 -0.159 0.000 0.839 266 R HN 0.512 nan 8.270 nan 0.000 0.429 267 L N 0.595 121.818 121.223 -0.000 0.000 2.191 267 L HA -0.147 4.199 4.340 0.010 0.000 0.212 267 L C 1.651 178.528 176.870 0.012 0.000 1.103 267 L CA 0.935 55.773 54.840 -0.003 0.000 0.769 267 L CB -0.437 41.613 42.059 -0.014 0.000 0.908 267 L HN 0.217 nan 8.230 nan 0.000 0.438 268 D N -0.553 119.861 120.400 0.023 0.000 2.277 268 D HA -0.083 4.563 4.640 0.010 0.000 0.208 268 D C 0.565 176.883 176.300 0.031 0.000 0.962 268 D CA 0.980 54.995 54.000 0.024 0.000 0.865 268 D CB 0.004 40.819 40.800 0.026 0.000 0.939 268 D HN 0.181 nan 8.370 nan 0.000 0.510 269 D N -0.483 119.944 120.400 0.044 0.000 2.462 269 D HA 0.174 4.820 4.640 0.010 0.000 0.249 269 D C -2.027 174.301 176.300 0.047 0.000 1.117 269 D CA -2.155 51.874 54.000 0.047 0.000 0.900 269 D CB 1.578 42.414 40.800 0.060 0.000 1.039 269 D HN -0.185 nan 8.370 nan 0.000 0.516 270 P HA -0.122 nan 4.420 nan 0.000 0.222 270 P C 1.343 178.664 177.300 0.035 0.000 1.147 270 P CA 0.784 63.902 63.100 0.030 0.000 0.790 270 P CB 0.157 31.870 31.700 0.021 0.000 0.780 271 S N -1.266 114.456 115.700 0.037 0.000 2.447 271 S HA 0.027 4.503 4.470 0.010 0.000 0.233 271 S C 1.909 176.540 174.600 0.051 0.000 1.006 271 S CA 1.190 59.412 58.200 0.037 0.000 0.957 271 S CB -1.474 61.745 63.200 0.032 0.000 0.773 271 S HN 0.306 nan 8.310 nan 0.000 0.507 272 G N 0.407 109.251 108.800 0.073 0.000 2.225 272 G HA2 -0.366 3.600 3.960 0.010 0.000 0.254 272 G HA3 -0.366 3.600 3.960 0.010 0.000 0.254 272 G C 1.114 176.095 174.900 0.135 0.000 0.988 272 G CA 0.988 46.157 45.100 0.115 0.000 0.625 272 G HN 0.796 nan 8.290 nan 0.000 0.527 273 S N 0.536 116.289 115.700 0.088 0.000 2.365 273 S HA -0.194 4.282 4.470 0.010 0.000 0.225 273 S C 2.297 176.941 174.600 0.074 0.000 1.039 273 S CA 2.207 60.447 58.200 0.067 0.000 1.033 273 S CB -0.306 62.919 63.200 0.043 0.000 0.887 273 S HN 0.580 nan 8.310 nan 0.000 0.447 274 N N 0.008 118.761 118.700 0.088 0.000 2.084 274 N HA -0.088 4.658 4.740 0.010 0.000 0.190 274 N C 1.496 177.066 175.510 0.100 0.000 1.030 274 N CA 1.556 54.655 53.050 0.083 0.000 0.849 274 N CB -0.884 37.653 38.487 0.084 0.000 1.012 274 N HN 0.623 nan 8.380 nan 0.000 0.423 275 Y N 1.779 122.112 120.300 0.054 0.000 2.145 275 Y HA -0.175 4.384 4.550 0.014 0.000 0.286 275 Y C 2.225 178.172 175.900 0.079 0.000 1.145 275 Y CA 1.250 59.391 58.100 0.068 0.000 1.148 275 Y CB -0.484 38.019 38.460 0.073 0.000 0.981 275 Y HN -0.185 nan 8.280 nan 0.000 0.507 276 V N -0.351 119.585 119.914 0.037 0.000 2.287 276 V HA -0.373 3.753 4.120 0.010 0.000 0.248 276 V C 2.305 178.371 176.094 -0.047 0.000 1.053 276 V CA 2.515 64.802 62.300 -0.023 0.000 1.027 276 V CB -1.236 30.630 31.823 0.072 0.000 0.646 276 V HN 0.494 nan 8.190 nan 0.000 0.447 277 T N 0.260 114.805 114.554 -0.015 0.000 2.708 277 T HA -0.175 4.181 4.350 0.010 0.000 0.266 277 T C 2.058 176.760 174.700 0.003 0.000 1.037 277 T CA 1.736 63.841 62.100 0.008 0.000 1.146 277 T CB -0.471 68.402 68.868 0.009 0.000 0.865 277 T HN 0.584 nan 8.240 nan 0.000 0.435 278 A N 1.134 123.920 122.820 -0.056 0.000 1.902 278 A HA -0.076 4.250 4.320 0.010 0.000 0.217 278 A C 2.233 179.745 177.584 -0.120 0.000 1.181 278 A CA 1.898 53.896 52.037 -0.065 0.000 0.623 278 A CB -0.628 18.341 19.000 -0.051 0.000 0.818 278 A HN 0.418 nan 8.150 nan 0.000 0.443 279 M N -1.186 118.237 119.600 -0.295 0.000 2.254 279 M HA -0.071 4.415 4.480 0.010 0.000 0.265 279 M C 1.902 178.140 176.300 -0.104 0.000 1.066 279 M CA 1.739 56.871 55.300 -0.279 0.000 1.123 279 M CB -0.723 31.534 32.600 -0.571 0.000 1.388 279 M HN 0.630 nan 8.290 nan 0.000 0.425 280 H N -0.253 118.789 119.070 -0.047 0.000 2.353 280 H HA -0.139 4.422 4.556 0.009 0.000 0.300 280 H C 2.225 177.641 175.328 0.147 0.000 1.090 280 H CA 2.077 58.225 56.048 0.167 0.000 1.327 280 H CB -0.022 29.831 29.762 0.153 0.000 1.383 280 H HN 0.413 nan 8.280 nan 0.000 0.508 281 R N 0.602 121.195 120.500 0.156 0.000 2.075 281 R HA -0.149 4.198 4.340 0.010 0.000 0.232 281 R C 2.458 178.734 176.300 -0.041 0.000 1.126 281 R CA 1.860 58.014 56.100 0.090 0.000 0.963 281 R CB -0.115 30.231 30.300 0.076 0.000 0.858 281 R HN 0.350 nan 8.270 nan 0.000 0.435 282 E N -0.346 119.796 120.200 -0.097 0.000 2.085 282 E HA -0.153 4.203 4.350 0.010 0.000 0.194 282 E C 1.625 177.940 176.600 -0.475 0.000 0.994 282 E CA 1.828 58.132 56.400 -0.160 0.000 0.801 282 E CB -0.011 29.640 29.700 -0.082 0.000 0.743 282 E HN 0.220 nan 8.360 nan 0.000 0.453 283 V N -0.513 119.014 119.914 -0.646 0.000 2.446 283 V HA -0.060 4.066 4.120 0.010 0.000 0.244 283 V C 1.542 177.095 176.094 -0.902 0.000 1.039 283 V CA 1.417 63.030 62.300 -1.146 0.000 1.045 283 V CB -0.384 30.789 31.823 -1.083 0.000 0.681 283 V HN 0.278 nan 8.190 nan 0.000 0.459 284 F N 0.289 120.053 119.950 -0.310 0.000 2.746 284 F HA 0.577 5.109 4.527 0.008 0.000 0.297 284 F C 1.427 177.177 175.800 -0.084 0.000 1.113 284 F CA 0.388 58.269 58.000 -0.199 0.000 1.367 284 F CB -0.370 38.405 39.000 -0.375 0.000 1.111 284 F HN 0.265 nan 8.300 nan 0.000 0.590 285 G N 0.000 108.832 108.800 0.053 0.000 5.446 285 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 285 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 285 G CA 0.000 45.146 45.100 0.077 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925