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 1tkk_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.141 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 K N 2.205 122.700 120.400 0.159 0.000 2.130 2 K HA 0.687 5.007 4.320 -0.000 0.000 0.268 2 K C -0.550 176.166 176.600 0.194 0.000 0.983 2 K CA -0.580 55.795 56.287 0.147 0.000 0.893 2 K CB 1.576 34.124 32.500 0.080 0.000 1.066 2 K HN 0.622 nan 8.250 nan 0.000 0.450 3 I N 5.980 126.611 120.570 0.103 0.000 2.352 3 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 3 I C 1.187 177.247 176.117 -0.094 0.000 1.036 3 I CA 0.058 61.304 61.300 -0.089 0.000 1.336 3 I CB 0.770 38.706 38.000 -0.107 0.000 1.407 3 I HN 0.645 nan 8.210 nan 0.000 0.497 4 I N 2.797 123.285 120.570 -0.137 0.000 4.187 4 I HA 0.408 4.578 4.170 -0.000 0.000 0.326 4 I C 0.653 176.707 176.117 -0.105 0.000 1.302 4 I CA -0.129 61.119 61.300 -0.088 0.000 1.196 4 I CB 0.384 38.354 38.000 -0.049 0.000 1.095 4 I HN 0.460 nan 8.210 nan 0.000 0.411 5 R N 1.493 121.896 120.500 -0.162 0.000 2.566 5 R HA 0.668 5.008 4.340 -0.000 0.000 0.271 5 R C -1.893 174.293 176.300 -0.190 0.000 1.071 5 R CA -0.503 55.512 56.100 -0.142 0.000 0.915 5 R CB 2.126 32.355 30.300 -0.117 0.000 1.228 5 R HN 0.199 nan 8.270 nan 0.000 0.449 6 I N 3.335 123.812 120.570 -0.154 0.000 2.439 6 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 6 I C -0.610 175.422 176.117 -0.141 0.000 1.021 6 I CA -0.642 60.543 61.300 -0.191 0.000 1.091 6 I CB 2.021 39.886 38.000 -0.224 0.000 1.242 6 I HN 0.546 nan 8.210 nan 0.000 0.439 7 E N 4.433 124.549 120.200 -0.140 0.000 2.183 7 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 7 E C -0.561 176.011 176.600 -0.047 0.000 0.919 7 E CA -0.629 55.737 56.400 -0.057 0.000 0.781 7 E CB 2.545 32.191 29.700 -0.091 0.000 1.140 7 E HN 0.643 nan 8.360 nan 0.000 0.402 8 T N -0.815 113.783 114.554 0.073 0.000 2.924 8 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 8 T C -0.369 174.375 174.700 0.073 0.000 1.045 8 T CA -0.848 61.300 62.100 0.079 0.000 1.015 8 T CB 1.674 70.637 68.868 0.159 0.000 1.103 8 T HN 0.449 nan 8.240 nan 0.000 0.496 9 S N 0.615 116.356 115.700 0.068 0.000 2.565 9 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 9 S C -1.401 173.243 174.600 0.073 0.000 1.144 9 S CA -1.253 56.983 58.200 0.061 0.000 0.849 9 S CB 1.403 64.641 63.200 0.063 0.000 1.103 9 S HN 0.960 nan 8.310 nan 0.000 0.455 10 R N 0.902 121.436 120.500 0.057 0.000 2.668 10 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 10 R C -0.251 176.080 176.300 0.051 0.000 0.976 10 R CA -0.817 55.316 56.100 0.056 0.000 0.978 10 R CB 1.407 31.731 30.300 0.040 0.000 1.133 10 R HN 0.811 nan 8.270 nan 0.000 0.484 11 I N -2.272 118.330 120.570 0.055 0.000 3.108 11 I HA 0.908 5.078 4.170 -0.000 0.000 0.312 11 I C -1.123 175.013 176.117 0.031 0.000 1.095 11 I CA -1.250 60.069 61.300 0.032 0.000 1.000 11 I CB 2.619 40.633 38.000 0.024 0.000 1.229 11 I HN 0.602 nan 8.210 nan 0.000 0.454 12 A N 2.722 125.552 122.820 0.017 0.000 2.466 12 A HA 0.708 5.028 4.320 -0.000 0.000 0.284 12 A C -1.405 176.187 177.584 0.013 0.000 1.049 12 A CA -0.458 51.591 52.037 0.021 0.000 0.760 12 A CB 1.281 20.294 19.000 0.023 0.000 1.274 12 A HN 0.542 nan 8.150 nan 0.000 0.412 13 V N 3.567 123.491 119.914 0.017 0.000 2.588 13 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 13 V C -2.481 173.628 176.094 0.025 0.000 1.042 13 V CA -1.930 60.378 62.300 0.012 0.000 0.877 13 V CB 1.932 33.758 31.823 0.005 0.000 0.996 13 V HN 0.755 nan 8.190 nan 0.000 0.425 14 P HA 0.234 nan 4.420 nan 0.000 0.269 14 P C -0.808 176.521 177.300 0.048 0.000 1.215 14 P CA -0.296 62.833 63.100 0.048 0.000 0.780 14 P CB 0.526 32.252 31.700 0.043 0.000 0.898 15 L N 2.037 123.302 121.223 0.071 0.000 2.292 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.284 15 L C 1.728 178.650 176.870 0.085 0.000 1.065 15 L CA 0.616 55.498 54.840 0.070 0.000 0.806 15 L CB 0.035 42.144 42.059 0.085 0.000 1.175 15 L HN 0.402 nan 8.230 nan 0.000 0.431 16 T N 0.999 115.598 114.554 0.075 0.000 2.685 16 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 16 T C 0.709 175.467 174.700 0.097 0.000 1.034 16 T CA 1.636 63.783 62.100 0.078 0.000 1.149 16 T CB -0.126 68.791 68.868 0.081 0.000 0.860 16 T HN 0.401 nan 8.240 nan 0.000 0.449 17 K N 0.695 121.168 120.400 0.122 0.000 2.525 17 K HA 0.370 4.690 4.320 -0.000 0.000 0.254 17 K C -3.130 173.568 176.600 0.163 0.000 0.934 17 K CA -2.183 54.187 56.287 0.138 0.000 0.802 17 K CB 2.085 34.669 32.500 0.140 0.000 1.295 17 K HN -0.170 nan 8.250 nan 0.000 0.433 18 P HA -0.009 nan 4.420 nan 0.000 0.266 18 P C -1.138 176.237 177.300 0.126 0.000 1.195 18 P CA -0.032 63.160 63.100 0.152 0.000 0.768 18 P CB 0.220 32.039 31.700 0.199 0.000 0.838 19 F N 3.693 123.600 119.950 -0.072 0.000 2.410 19 F HA 0.382 4.909 4.527 -0.000 0.000 0.349 19 F C 0.023 175.764 175.800 -0.098 0.000 1.117 19 F CA -0.242 57.717 58.000 -0.068 0.000 1.104 19 F CB 0.838 39.790 39.000 -0.081 0.000 1.122 19 F HN 0.052 nan 8.300 nan 0.000 0.483 20 K N 5.580 125.621 120.400 -0.598 0.000 2.545 20 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 20 K C -0.559 175.721 176.600 -0.533 0.000 0.948 20 K CA -0.637 55.397 56.287 -0.422 0.000 0.827 20 K CB 2.032 34.407 32.500 -0.208 0.000 1.128 20 K HN 0.798 nan 8.250 nan 0.000 0.429 21 T N -2.131 112.175 114.554 -0.413 0.000 2.762 21 T HA 0.477 4.827 4.350 -0.000 0.000 0.272 21 T C 1.077 175.675 174.700 -0.170 0.000 0.982 21 T CA -0.455 61.467 62.100 -0.297 0.000 1.013 21 T CB 1.415 70.135 68.868 -0.247 0.000 1.309 21 T HN 0.353 nan 8.240 nan 0.000 0.572 22 A N -0.444 122.290 122.820 -0.143 0.000 2.167 22 A HA 0.316 4.636 4.320 -0.000 0.000 0.214 22 A C 1.987 179.530 177.584 -0.068 0.000 1.151 22 A CA 0.577 52.552 52.037 -0.104 0.000 0.735 22 A CB -0.972 17.948 19.000 -0.132 0.000 0.802 22 A HN 0.711 nan 8.150 nan 0.000 0.467 23 L N -1.312 119.873 121.223 -0.064 0.000 2.388 23 L HA 0.240 4.580 4.340 -0.000 0.000 0.209 23 L C 1.172 178.029 176.870 -0.021 0.000 1.061 23 L CA 0.256 55.077 54.840 -0.031 0.000 0.834 23 L CB 0.056 42.104 42.059 -0.019 0.000 1.029 23 L HN 0.523 nan 8.230 nan 0.000 0.473 24 R N -1.277 119.203 120.500 -0.034 0.000 2.733 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 24 R C -1.537 174.724 176.300 -0.066 0.000 1.029 24 R CA -0.642 55.442 56.100 -0.026 0.000 0.888 24 R CB 1.567 31.874 30.300 0.011 0.000 1.251 24 R HN -0.308 nan 8.270 nan 0.000 0.464 25 T N 1.094 115.587 114.554 -0.101 0.000 2.861 25 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 25 T C -1.093 173.404 174.700 -0.338 0.000 1.003 25 T CA -0.609 61.355 62.100 -0.228 0.000 0.977 25 T CB 1.812 70.511 68.868 -0.283 0.000 0.996 25 T HN 0.358 nan 8.240 nan 0.000 0.448 26 V N 3.697 123.419 119.914 -0.319 0.000 2.444 26 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 26 V C -0.587 175.317 176.094 -0.317 0.000 1.022 26 V CA -0.660 61.498 62.300 -0.236 0.000 0.850 26 V CB 1.281 33.097 31.823 -0.011 0.000 0.992 26 V HN 0.985 nan 8.190 nan 0.000 0.426 27 Y N 1.930 122.271 120.300 0.068 0.000 2.500 27 Y HA 0.213 4.763 4.550 -0.000 0.000 0.284 27 Y C 1.457 177.381 175.900 0.041 0.000 1.118 27 Y CA 0.546 58.679 58.100 0.054 0.000 1.241 27 Y CB 0.917 39.402 38.460 0.041 0.000 1.171 27 Y HN 0.645 nan 8.280 nan 0.000 0.540 28 T N -0.638 114.011 114.554 0.158 0.000 2.921 28 T HA 0.726 5.076 4.350 -0.000 0.000 0.297 28 T C -0.836 173.892 174.700 0.046 0.000 1.013 28 T CA -0.938 61.218 62.100 0.092 0.000 0.990 28 T CB 1.557 70.480 68.868 0.092 0.000 1.023 28 T HN 0.175 nan 8.240 nan 0.000 0.447 29 A N 3.999 126.832 122.820 0.022 0.000 2.457 29 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 29 A C 0.339 177.935 177.584 0.020 0.000 1.288 29 A CA -0.414 51.624 52.037 0.002 0.000 0.956 29 A CB -0.348 18.643 19.000 -0.015 0.000 1.135 29 A HN 0.882 nan 8.150 nan 0.000 0.535 30 E N 1.265 121.479 120.200 0.023 0.000 2.242 30 E HA 0.629 4.979 4.350 -0.000 0.000 0.275 30 E C -0.692 175.930 176.600 0.036 0.000 1.002 30 E CA -0.501 55.919 56.400 0.032 0.000 0.841 30 E CB 1.677 31.398 29.700 0.034 0.000 1.109 30 E HN 0.453 nan 8.360 nan 0.000 0.394 31 S N 0.782 116.513 115.700 0.051 0.000 2.543 31 S HA 0.248 4.718 4.470 -0.000 0.000 0.273 31 S C -1.080 173.566 174.600 0.076 0.000 1.152 31 S CA -0.713 57.526 58.200 0.064 0.000 0.910 31 S CB 1.500 64.754 63.200 0.091 0.000 1.105 31 S HN 0.252 nan 8.310 nan 0.000 0.465 32 V N 4.459 124.414 119.914 0.068 0.000 2.461 32 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 32 V C -0.375 175.777 176.094 0.096 0.000 1.047 32 V CA -0.182 62.162 62.300 0.072 0.000 0.955 32 V CB 0.757 32.611 31.823 0.052 0.000 0.988 32 V HN 0.682 nan 8.190 nan 0.000 0.471 33 I N 5.130 125.775 120.570 0.125 0.000 2.441 33 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 33 I C -0.206 175.963 176.117 0.087 0.000 0.994 33 I CA -0.178 61.223 61.300 0.168 0.000 1.144 33 I CB 2.020 40.217 38.000 0.327 0.000 1.314 33 I HN 0.295 nan 8.210 nan 0.000 0.445 34 V N 6.584 126.524 119.914 0.043 0.000 2.513 34 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 34 V C -0.126 175.867 176.094 -0.169 0.000 1.035 34 V CA -0.785 61.479 62.300 -0.060 0.000 0.889 34 V CB 1.726 33.511 31.823 -0.064 0.000 0.988 34 V HN 0.588 nan 8.190 nan 0.000 0.440 35 R N 4.362 124.685 120.500 -0.295 0.000 2.451 35 R HA 0.615 4.955 4.340 -0.000 0.000 0.307 35 R C -1.189 174.885 176.300 -0.376 0.000 0.965 35 R CA -0.484 55.302 56.100 -0.523 0.000 0.865 35 R CB 1.957 31.852 30.300 -0.675 0.000 1.174 35 R HN 0.623 nan 8.270 nan 0.000 0.455 36 I N 2.700 123.055 120.570 -0.359 0.000 2.315 36 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 36 I C 0.059 175.871 176.117 -0.509 0.000 1.006 36 I CA -0.285 60.763 61.300 -0.419 0.000 1.265 36 I CB 1.860 39.605 38.000 -0.426 0.000 1.387 36 I HN 0.454 nan 8.210 nan 0.000 0.475 37 T N 5.736 120.022 114.554 -0.446 0.000 2.806 37 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 37 T C -0.460 173.989 174.700 -0.418 0.000 0.966 37 T CA -0.185 61.732 62.100 -0.306 0.000 1.060 37 T CB 0.480 69.245 68.868 -0.171 0.000 0.927 37 T HN 0.177 nan 8.240 nan 0.000 0.485 38 Y N 1.269 121.549 120.300 -0.034 0.000 2.545 38 Y HA 0.264 4.814 4.550 -0.000 0.000 0.324 38 Y C 1.742 177.636 175.900 -0.010 0.000 1.220 38 Y CA -1.079 57.011 58.100 -0.017 0.000 1.290 38 Y CB 0.691 39.147 38.460 -0.006 0.000 1.355 38 Y HN 0.639 nan 8.280 nan 0.000 0.516 39 D N -1.612 118.889 120.400 0.169 0.000 2.363 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.220 39 D C 1.289 177.636 176.300 0.078 0.000 0.994 39 D CA 1.085 55.137 54.000 0.087 0.000 0.890 39 D CB -0.534 40.306 40.800 0.068 0.000 0.906 39 D HN 0.409 nan 8.370 nan 0.000 0.530 40 S N -1.481 114.279 115.700 0.101 0.000 2.562 40 S HA 0.326 4.796 4.470 -0.000 0.000 0.221 40 S C 1.927 176.566 174.600 0.065 0.000 0.975 40 S CA 0.358 58.597 58.200 0.066 0.000 0.918 40 S CB -0.203 63.025 63.200 0.045 0.000 0.772 40 S HN 0.536 nan 8.310 nan 0.000 0.531 41 G N 1.178 110.027 108.800 0.081 0.000 2.268 41 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.240 41 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.240 41 G C 0.392 175.351 174.900 0.098 0.000 1.010 41 G CA -0.073 45.070 45.100 0.071 0.000 0.618 41 G HN 1.391 nan 8.290 nan 0.000 0.516 42 A N -0.010 122.886 122.820 0.126 0.000 2.561 42 A HA 0.507 4.827 4.320 -0.000 0.000 0.234 42 A C 0.518 178.250 177.584 0.247 0.000 1.055 42 A CA 1.103 53.236 52.037 0.160 0.000 0.756 42 A CB 0.474 19.534 19.000 0.100 0.000 0.986 42 A HN 1.358 nan 8.150 nan 0.000 0.505 43 V N 2.280 122.317 119.914 0.205 0.000 2.448 43 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 43 V C 0.794 176.989 176.094 0.167 0.000 1.025 43 V CA -0.072 62.291 62.300 0.106 0.000 0.859 43 V CB 1.495 33.300 31.823 -0.029 0.000 0.988 43 V HN 1.196 nan 8.190 nan 0.000 0.431 44 G N 2.679 111.564 108.800 0.141 0.000 2.389 44 G HA2 0.615 4.575 3.960 -0.000 0.000 0.328 44 G HA3 0.615 4.575 3.960 -0.000 0.000 0.328 44 G C -1.700 173.159 174.900 -0.070 0.000 1.133 44 G CA -0.425 44.792 45.100 0.195 0.000 0.891 44 G HN 0.578 nan 8.290 nan 0.000 0.485 45 W N -0.019 121.297 121.300 0.027 0.000 2.761 45 W HA 0.710 5.370 4.660 -0.000 0.000 0.340 45 W C 0.302 176.786 176.519 -0.057 0.000 1.072 45 W CA -0.407 56.920 57.345 -0.028 0.000 1.215 45 W CB 2.885 32.294 29.460 -0.085 0.000 1.420 45 W HN 0.842 nan 8.180 nan 0.000 0.519 46 G N 0.957 109.854 108.800 0.163 0.000 2.720 46 G HA2 0.553 4.513 3.960 -0.000 0.000 0.295 46 G HA3 0.553 4.513 3.960 -0.000 0.000 0.295 46 G C -2.177 172.758 174.900 0.058 0.000 1.437 46 G CA -0.713 44.428 45.100 0.068 0.000 0.886 46 G HN 0.379 nan 8.290 nan 0.000 0.509 47 E N -0.346 119.868 120.200 0.023 0.000 2.314 47 E HA 0.700 5.050 4.350 -0.000 0.000 0.272 47 E C -1.109 175.502 176.600 0.020 0.000 0.884 47 E CA -1.103 55.317 56.400 0.034 0.000 0.753 47 E CB 2.257 31.966 29.700 0.016 0.000 1.213 47 E HN 0.984 nan 8.360 nan 0.000 0.432 48 A N 4.819 127.656 122.820 0.029 0.000 2.442 48 A HA 0.523 4.843 4.320 -0.000 0.000 0.284 48 A C -2.834 174.765 177.584 0.024 0.000 1.058 48 A CA -1.266 50.782 52.037 0.018 0.000 0.738 48 A CB 1.495 20.504 19.000 0.014 0.000 1.242 48 A HN 0.414 nan 8.150 nan 0.000 0.421 49 P HA 0.487 nan 4.420 nan 0.000 0.281 49 P C -2.930 174.379 177.300 0.014 0.000 1.264 49 P CA -1.811 61.298 63.100 0.014 0.000 0.824 49 P CB 0.702 32.401 31.700 -0.003 0.000 1.092 50 P HA 0.148 nan 4.420 nan 0.000 0.280 50 P C -0.507 176.803 177.300 0.018 0.000 1.244 50 P CA 0.124 63.237 63.100 0.022 0.000 0.784 50 P CB 0.107 31.822 31.700 0.025 0.000 0.913 51 T N 0.022 114.591 114.554 0.025 0.000 3.296 51 T HA 0.288 4.638 4.350 -0.000 0.000 0.333 51 T C 1.042 175.765 174.700 0.039 0.000 1.280 51 T CA -0.540 61.576 62.100 0.028 0.000 1.558 51 T CB -0.582 68.301 68.868 0.024 0.000 0.929 51 T HN 0.050 nan 8.240 nan 0.000 0.596 52 L N 1.612 122.855 121.223 0.033 0.000 2.127 52 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 52 L C 2.641 179.531 176.870 0.034 0.000 1.089 52 L CA 1.456 56.316 54.840 0.033 0.000 0.757 52 L CB -0.275 41.801 42.059 0.029 0.000 0.899 52 L HN 0.674 nan 8.230 nan 0.000 0.434 53 V N -4.326 115.608 119.914 0.034 0.000 3.608 53 V HA 0.092 4.212 4.120 -0.000 0.000 0.269 53 V C 1.671 177.790 176.094 0.042 0.000 1.245 53 V CA 0.522 62.841 62.300 0.031 0.000 1.138 53 V CB -0.269 31.569 31.823 0.024 0.000 0.841 53 V HN 0.312 nan 8.190 nan 0.000 0.451 54 I N 1.414 122.023 120.570 0.064 0.000 3.196 54 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 54 I C 2.524 178.763 176.117 0.203 0.000 1.105 54 I CA 1.328 62.697 61.300 0.116 0.000 1.482 54 I CB -0.641 37.411 38.000 0.086 0.000 1.400 54 I HN 0.356 nan 8.210 nan 0.000 0.464 55 T N -1.862 112.796 114.554 0.174 0.000 3.037 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.252 55 T C 1.664 176.419 174.700 0.092 0.000 1.073 55 T CA 0.758 62.983 62.100 0.208 0.000 1.091 55 T CB 0.627 69.603 68.868 0.180 0.000 0.935 55 T HN 0.603 nan 8.240 nan 0.000 0.488 56 G N 1.633 110.470 108.800 0.062 0.000 2.234 56 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 56 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 56 G C -0.246 174.675 174.900 0.035 0.000 0.987 56 G CA 0.116 45.237 45.100 0.036 0.000 0.625 56 G HN 0.618 nan 8.290 nan 0.000 0.532 57 D N 1.510 121.936 120.400 0.043 0.000 2.390 57 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 57 D C 0.910 177.230 176.300 0.033 0.000 1.144 57 D CA 1.080 55.103 54.000 0.037 0.000 0.880 57 D CB 1.495 42.318 40.800 0.039 0.000 1.182 57 D HN 0.610 nan 8.370 nan 0.000 0.451 58 S N 1.254 116.973 115.700 0.031 0.000 2.726 58 S HA 0.364 4.834 4.470 -0.000 0.000 0.308 58 S C 1.240 175.859 174.600 0.031 0.000 1.115 58 S CA -0.841 57.377 58.200 0.030 0.000 0.965 58 S CB 1.747 64.964 63.200 0.029 0.000 1.145 58 S HN 0.380 nan 8.310 nan 0.000 0.532 59 M N 0.779 120.397 119.600 0.031 0.000 2.117 59 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 59 M C 1.119 177.439 176.300 0.033 0.000 1.065 59 M CA 1.524 56.844 55.300 0.033 0.000 1.114 59 M CB -0.711 31.908 32.600 0.033 0.000 1.361 59 M HN 0.691 nan 8.290 nan 0.000 0.408 60 D N 0.416 120.835 120.400 0.031 0.000 2.097 60 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 60 D C 2.174 178.498 176.300 0.040 0.000 0.989 60 D CA 2.014 56.034 54.000 0.033 0.000 0.827 60 D CB -0.361 40.458 40.800 0.031 0.000 0.966 60 D HN 0.381 nan 8.370 nan 0.000 0.456 61 S N 0.318 116.041 115.700 0.038 0.000 2.382 61 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 61 S C 2.285 176.909 174.600 0.039 0.000 1.027 61 S CA 0.580 58.805 58.200 0.041 0.000 0.991 61 S CB -0.622 62.598 63.200 0.034 0.000 0.823 61 S HN 0.239 nan 8.310 nan 0.000 0.469 62 I N 1.909 122.499 120.570 0.034 0.000 2.179 62 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 62 I C 2.958 179.093 176.117 0.030 0.000 1.088 62 I CA 1.660 62.977 61.300 0.027 0.000 1.357 62 I CB -0.373 37.642 38.000 0.026 0.000 1.051 62 I HN 0.394 nan 8.210 nan 0.000 0.409 63 E N 0.066 120.294 120.200 0.048 0.000 2.047 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 63 E C 2.287 178.937 176.600 0.084 0.000 0.987 63 E CA 1.436 57.893 56.400 0.094 0.000 0.799 63 E CB -0.185 29.567 29.700 0.085 0.000 0.752 63 E HN 0.297 nan 8.360 nan 0.000 0.449 64 S N 0.487 116.208 115.700 0.034 0.000 2.365 64 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 64 S C 2.092 176.714 174.600 0.037 0.000 1.039 64 S CA 1.426 59.639 58.200 0.021 0.000 1.033 64 S CB -0.187 63.106 63.200 0.156 0.000 0.887 64 S HN 0.362 nan 8.310 nan 0.000 0.447 65 A N 1.164 124.012 122.820 0.048 0.000 1.877 65 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 65 A C 2.127 179.708 177.584 -0.006 0.000 1.186 65 A CA 1.614 53.673 52.037 0.038 0.000 0.620 65 A CB -0.828 18.186 19.000 0.023 0.000 0.822 65 A HN 0.616 nan 8.150 nan 0.000 0.443 66 I N -1.245 119.292 120.570 -0.054 0.000 2.208 66 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 66 I C 2.475 178.455 176.117 -0.228 0.000 1.097 66 I CA 1.389 62.595 61.300 -0.156 0.000 1.363 66 I CB -0.409 37.450 38.000 -0.236 0.000 1.051 66 I HN 0.427 nan 8.210 nan 0.000 0.413 67 H N -0.974 118.005 119.070 -0.152 0.000 2.431 67 H HA 0.026 4.582 4.556 -0.000 0.000 0.295 67 H C 1.967 177.203 175.328 -0.153 0.000 1.038 67 H CA 1.002 56.930 56.048 -0.201 0.000 1.360 67 H CB 0.089 29.657 29.762 -0.324 0.000 1.433 67 H HN 0.390 nan 8.280 nan 0.000 0.536 68 H N -0.230 118.903 119.070 0.104 0.000 2.525 68 H HA 0.071 4.627 4.556 -0.000 0.000 0.275 68 H C 1.895 177.236 175.328 0.022 0.000 0.984 68 H CA 0.597 56.677 56.048 0.052 0.000 1.264 68 H CB 0.731 30.517 29.762 0.039 0.000 1.432 68 H HN 0.136 nan 8.280 nan 0.000 0.549 69 V N -0.484 119.493 119.914 0.106 0.000 3.102 69 V HA 0.003 4.123 4.120 -0.000 0.000 0.225 69 V C 2.357 178.459 176.094 0.014 0.000 1.301 69 V CA 0.143 62.476 62.300 0.055 0.000 1.308 69 V CB 0.028 31.879 31.823 0.047 0.000 1.129 69 V HN 0.081 nan 8.190 nan 0.000 0.502 70 L N 0.624 121.840 121.223 -0.013 0.000 2.131 70 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 70 L C 2.497 179.338 176.870 -0.048 0.000 1.087 70 L CA 1.736 56.556 54.840 -0.033 0.000 0.767 70 L CB -0.501 41.529 42.059 -0.049 0.000 0.917 70 L HN 0.344 nan 8.230 nan 0.000 0.441 71 K N 0.852 121.209 120.400 -0.072 0.000 2.026 71 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 71 K C -0.513 176.063 176.600 -0.039 0.000 1.048 71 K CA 1.330 57.567 56.287 -0.083 0.000 0.929 71 K CB -0.760 31.669 32.500 -0.118 0.000 0.713 71 K HN 0.124 nan 8.250 nan 0.000 0.439 72 P HA -0.121 nan 4.420 nan 0.000 0.219 72 P C 0.442 177.740 177.300 -0.004 0.000 1.146 72 P CA 1.586 64.687 63.100 0.002 0.000 0.808 72 P CB 0.026 31.738 31.700 0.021 0.000 0.779 73 A N -1.698 121.117 122.820 -0.008 0.000 2.195 73 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 73 A C 1.896 179.474 177.584 -0.009 0.000 1.165 73 A CA 0.539 52.572 52.037 -0.006 0.000 0.806 73 A CB -0.814 18.184 19.000 -0.004 0.000 0.847 73 A HN 0.117 nan 8.150 nan 0.000 0.482 74 L N -0.546 120.664 121.223 -0.021 0.000 2.470 74 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 74 L C 0.219 177.073 176.870 -0.026 0.000 1.071 74 L CA -0.024 54.803 54.840 -0.023 0.000 0.850 74 L CB -0.331 41.703 42.059 -0.042 0.000 1.040 74 L HN 0.219 nan 8.230 nan 0.000 0.475 75 L N 0.796 121.998 121.223 -0.035 0.000 2.490 75 L HA 0.136 4.476 4.340 -0.000 0.000 0.274 75 L C 1.432 178.295 176.870 -0.013 0.000 1.201 75 L CA 0.812 55.632 54.840 -0.034 0.000 0.869 75 L CB 0.069 42.108 42.059 -0.034 0.000 1.123 75 L HN 0.422 nan 8.230 nan 0.000 0.484 76 G N 1.587 110.383 108.800 -0.007 0.000 2.234 76 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 76 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 76 G C 0.362 175.274 174.900 0.021 0.000 0.987 76 G CA -0.156 44.949 45.100 0.008 0.000 0.625 76 G HN 0.489 nan 8.290 nan 0.000 0.532 77 K N 1.228 121.642 120.400 0.023 0.000 2.185 77 K HA 0.653 4.973 4.320 -0.000 0.000 0.271 77 K C 0.300 176.941 176.600 0.067 0.000 1.013 77 K CA -0.107 56.202 56.287 0.037 0.000 0.943 77 K CB 1.447 33.966 32.500 0.032 0.000 0.998 77 K HN 0.214 nan 8.250 nan 0.000 0.468 78 S N 1.538 117.281 115.700 0.072 0.000 2.690 78 S HA 0.386 4.856 4.470 -0.000 0.000 0.291 78 S C 1.343 176.015 174.600 0.119 0.000 1.138 78 S CA -0.767 57.491 58.200 0.098 0.000 1.013 78 S CB 0.888 64.133 63.200 0.076 0.000 1.053 78 S HN 0.433 nan 8.310 nan 0.000 0.539 79 L N 1.056 122.367 121.223 0.146 0.000 2.591 79 L HA 0.134 4.474 4.340 -0.000 0.000 0.228 79 L C 2.032 179.075 176.870 0.289 0.000 1.133 79 L CA 0.240 55.203 54.840 0.204 0.000 0.880 79 L CB -0.506 41.662 42.059 0.182 0.000 1.033 79 L HN 0.808 nan 8.230 nan 0.000 0.450 80 A N 0.071 123.005 122.820 0.191 0.000 2.206 80 A HA 0.141 4.461 4.320 -0.000 0.000 0.211 80 A C 1.526 179.166 177.584 0.093 0.000 1.158 80 A CA 1.006 53.146 52.037 0.170 0.000 0.761 80 A CB -0.337 18.724 19.000 0.102 0.000 0.801 80 A HN 0.366 nan 8.150 nan 0.000 0.473 81 G N -0.842 107.999 108.800 0.069 0.000 4.828 81 G HA2 0.361 4.321 3.960 -0.000 0.000 0.294 81 G HA3 0.361 4.321 3.960 -0.000 0.000 0.294 81 G C 0.493 175.360 174.900 -0.055 0.000 1.288 81 G CA 0.316 45.398 45.100 -0.030 0.000 0.987 81 G HN 0.563 nan 8.290 nan 0.000 0.587 82 Y N -0.737 119.506 120.300 -0.096 0.000 2.439 82 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 82 Y C 1.992 177.797 175.900 -0.158 0.000 1.130 82 Y CA 0.957 58.950 58.100 -0.179 0.000 1.254 82 Y CB 0.040 38.271 38.460 -0.382 0.000 1.000 82 Y HN 0.335 nan 8.280 nan 0.000 0.554 83 E N 1.809 121.710 120.200 -0.497 0.000 2.058 83 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 83 E C 2.310 178.843 176.600 -0.113 0.000 0.997 83 E CA 1.866 58.080 56.400 -0.311 0.000 0.801 83 E CB -0.523 28.969 29.700 -0.346 0.000 0.746 83 E HN 0.504 nan 8.360 nan 0.000 0.450 84 A N 0.228 122.993 122.820 -0.093 0.000 1.969 84 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 84 A C 2.286 179.887 177.584 0.028 0.000 1.169 84 A CA 1.343 53.371 52.037 -0.016 0.000 0.635 84 A CB -0.587 18.397 19.000 -0.026 0.000 0.810 84 A HN 0.369 nan 8.150 nan 0.000 0.445 85 I N -0.344 120.236 120.570 0.016 0.000 2.163 85 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 85 I C 2.359 178.504 176.117 0.047 0.000 1.081 85 I CA 1.078 62.396 61.300 0.030 0.000 1.353 85 I CB -0.395 37.623 38.000 0.030 0.000 1.054 85 I HN 0.273 nan 8.210 nan 0.000 0.407 86 L N -0.160 121.097 121.223 0.057 0.000 2.043 86 L HA -0.326 4.014 4.340 -0.000 0.000 0.212 86 L C 2.743 179.701 176.870 0.147 0.000 1.075 86 L CA 1.713 56.606 54.840 0.089 0.000 0.752 86 L CB -0.997 41.124 42.059 0.104 0.000 0.891 86 L HN 0.413 nan 8.230 nan 0.000 0.432 87 H N -0.198 118.885 119.070 0.022 0.000 2.353 87 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 87 H C 1.793 177.165 175.328 0.073 0.000 1.090 87 H CA 1.545 57.609 56.048 0.027 0.000 1.327 87 H CB 0.326 30.028 29.762 -0.099 0.000 1.383 87 H HN 0.336 nan 8.280 nan 0.000 0.508 88 D N 0.570 120.991 120.400 0.035 0.000 2.117 88 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 88 D C 2.380 178.681 176.300 0.001 0.000 0.987 88 D CA 0.799 54.788 54.000 -0.019 0.000 0.829 88 D CB -0.243 40.559 40.800 0.003 0.000 0.961 88 D HN 0.441 nan 8.370 nan 0.000 0.460 89 I N 0.790 121.376 120.570 0.027 0.000 2.208 89 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 89 I C 2.173 178.300 176.117 0.017 0.000 1.097 89 I CA 1.044 62.356 61.300 0.021 0.000 1.363 89 I CB -0.035 37.983 38.000 0.030 0.000 1.051 89 I HN -0.032 nan 8.210 nan 0.000 0.413 90 Q N -0.804 119.027 119.800 0.051 0.000 2.398 90 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 90 Q C 1.431 177.324 176.000 -0.178 0.000 0.932 90 Q CA 1.058 56.857 55.803 -0.006 0.000 0.916 90 Q CB 0.154 28.938 28.738 0.076 0.000 1.024 90 Q HN 0.675 nan 8.270 nan 0.000 0.504 91 H N -1.274 117.696 119.070 -0.166 0.000 3.255 91 H HA 0.240 4.796 4.556 -0.000 0.000 0.256 91 H C 1.603 176.851 175.328 -0.134 0.000 1.049 91 H CA -0.099 55.832 56.048 -0.195 0.000 1.202 91 H CB 0.981 30.497 29.762 -0.410 0.000 1.497 91 H HN 0.064 nan 8.280 nan 0.000 0.503 92 L N 1.733 122.952 121.223 -0.007 0.000 2.465 92 L HA 0.062 4.402 4.340 -0.000 0.000 0.224 92 L C 0.506 177.368 176.870 -0.013 0.000 1.145 92 L CA 0.711 55.544 54.840 -0.011 0.000 0.834 92 L CB 0.136 42.189 42.059 -0.009 0.000 0.944 92 L HN 0.136 nan 8.230 nan 0.000 0.451 93 L N -5.800 115.406 121.223 -0.028 0.000 2.622 93 L HA 0.571 4.911 4.340 -0.000 0.000 0.258 93 L C -0.688 176.148 176.870 -0.056 0.000 0.996 93 L CA -0.743 54.080 54.840 -0.029 0.000 0.858 93 L CB 1.982 44.033 42.059 -0.012 0.000 1.449 93 L HN -0.431 nan 8.230 nan 0.000 0.411 94 T N 0.137 114.661 114.554 -0.050 0.000 2.929 94 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 94 T C 0.653 175.326 174.700 -0.045 0.000 1.014 94 T CA 0.948 63.009 62.100 -0.064 0.000 1.051 94 T CB 1.130 69.963 68.868 -0.058 0.000 1.028 94 T HN 1.645 nan 8.240 nan 0.000 0.485 95 G N 3.670 112.440 108.800 -0.049 0.000 2.614 95 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.303 95 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.303 95 G C 0.182 175.078 174.900 -0.007 0.000 1.270 95 G CA 0.368 45.451 45.100 -0.028 0.000 0.988 95 G HN 1.296 nan 8.290 nan 0.000 0.551 96 N N -1.018 117.687 118.700 0.008 0.000 2.714 96 N HA -0.191 4.549 4.740 -0.000 0.000 0.252 96 N C 1.468 176.994 175.510 0.026 0.000 1.014 96 N CA 1.101 54.162 53.050 0.018 0.000 0.735 96 N CB -0.398 38.095 38.487 0.010 0.000 0.924 96 N HN 0.491 nan 8.380 nan 0.000 0.540 97 M N -0.847 118.784 119.600 0.053 0.000 2.254 97 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 97 M C 2.118 178.439 176.300 0.036 0.000 1.066 97 M CA 1.114 56.450 55.300 0.060 0.000 1.123 97 M CB -0.833 31.849 32.600 0.135 0.000 1.388 97 M HN 0.099 nan 8.290 nan 0.000 0.425 98 S N 1.230 116.953 115.700 0.038 0.000 2.368 98 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 98 S C 2.145 176.751 174.600 0.010 0.000 1.030 98 S CA 1.383 59.593 58.200 0.018 0.000 0.999 98 S CB -0.316 62.899 63.200 0.024 0.000 0.844 98 S HN 0.576 nan 8.310 nan 0.000 0.459 99 A N 1.794 124.621 122.820 0.011 0.000 1.872 99 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 99 A C 1.987 179.567 177.584 -0.006 0.000 1.187 99 A CA 1.230 53.267 52.037 0.001 0.000 0.614 99 A CB -0.466 18.535 19.000 0.001 0.000 0.826 99 A HN 0.414 nan 8.150 nan 0.000 0.442 100 K N -0.112 120.287 120.400 -0.001 0.000 2.127 100 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 100 K C 2.156 178.760 176.600 0.007 0.000 1.047 100 K CA 1.453 57.741 56.287 0.002 0.000 0.927 100 K CB -0.329 32.174 32.500 0.004 0.000 0.716 100 K HN 0.483 nan 8.250 nan 0.000 0.450 101 A N 1.080 123.902 122.820 0.002 0.000 1.898 101 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 101 A C 2.359 179.945 177.584 0.004 0.000 1.183 101 A CA 1.309 53.344 52.037 -0.003 0.000 0.622 101 A CB -0.600 18.388 19.000 -0.021 0.000 0.824 101 A HN 0.300 nan 8.150 nan 0.000 0.444 102 A N -0.284 122.537 122.820 0.001 0.000 1.892 102 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 102 A C 2.197 179.785 177.584 0.007 0.000 1.188 102 A CA 2.087 54.127 52.037 0.004 0.000 0.631 102 A CB -1.062 17.937 19.000 -0.001 0.000 0.822 102 A HN 0.443 nan 8.150 nan 0.000 0.447 103 V N -0.120 119.792 119.914 -0.004 0.000 2.515 103 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 103 V C 2.408 178.521 176.094 0.032 0.000 1.058 103 V CA 2.058 64.353 62.300 -0.009 0.000 1.064 103 V CB -0.683 31.122 31.823 -0.030 0.000 0.675 103 V HN 0.597 nan 8.190 nan 0.000 0.461 104 E N -0.188 120.047 120.200 0.059 0.000 2.107 104 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 104 E C 2.267 178.994 176.600 0.211 0.000 0.982 104 E CA 1.319 57.802 56.400 0.138 0.000 0.809 104 E CB -0.127 29.663 29.700 0.151 0.000 0.756 104 E HN 0.599 nan 8.360 nan 0.000 0.459 105 M N 0.387 120.059 119.600 0.120 0.000 2.080 105 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 105 M C 2.556 178.943 176.300 0.146 0.000 1.068 105 M CA 1.653 57.019 55.300 0.110 0.000 1.109 105 M CB -0.443 32.181 32.600 0.039 0.000 1.342 105 M HN 0.031 nan 8.290 nan 0.000 0.405 106 A N 0.472 123.361 122.820 0.115 0.000 1.933 106 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 106 A C 2.192 179.888 177.584 0.186 0.000 1.175 106 A CA 1.333 53.447 52.037 0.127 0.000 0.628 106 A CB -0.768 18.257 19.000 0.041 0.000 0.814 106 A HN 0.434 nan 8.150 nan 0.000 0.444 107 L N -2.035 119.278 121.223 0.150 0.000 2.093 107 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 107 L C 2.272 179.176 176.870 0.057 0.000 1.085 107 L CA 1.748 56.658 54.840 0.115 0.000 0.755 107 L CB -0.457 41.599 42.059 -0.006 0.000 0.904 107 L HN 0.479 nan 8.230 nan 0.000 0.435 108 Y N -0.946 119.396 120.300 0.070 0.000 2.286 108 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 108 Y C 2.425 178.420 175.900 0.158 0.000 1.124 108 Y CA 1.403 59.572 58.100 0.114 0.000 1.178 108 Y CB -0.210 38.290 38.460 0.067 0.000 1.010 108 Y HN 0.273 nan 8.280 nan 0.000 0.536 109 D N -0.330 120.217 120.400 0.244 0.000 2.106 109 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 109 D C 2.414 178.763 176.300 0.081 0.000 0.997 109 D CA 1.783 55.869 54.000 0.143 0.000 0.834 109 D CB -0.679 40.214 40.800 0.156 0.000 0.956 109 D HN 0.333 nan 8.370 nan 0.000 0.448 110 G N -0.423 108.411 108.800 0.057 0.000 2.459 110 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 110 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 110 G C 1.588 176.330 174.900 -0.263 0.000 1.183 110 G CA 0.916 45.840 45.100 -0.295 0.000 0.776 110 G HN 0.459 nan 8.290 nan 0.000 0.552 111 W N 1.914 123.043 121.300 -0.285 0.000 2.342 111 W HA 0.047 4.707 4.660 0.000 0.000 0.297 111 W C 2.609 179.027 176.519 -0.168 0.000 1.213 111 W CA 2.184 59.372 57.345 -0.261 0.000 1.251 111 W CB -0.113 29.121 29.460 -0.377 0.000 1.136 111 W HN 0.248 nan 8.180 nan 0.000 0.526 112 A N -0.364 122.365 122.820 -0.151 0.000 1.970 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 112 A C 1.897 179.343 177.584 -0.231 0.000 1.170 112 A CA 1.348 53.205 52.037 -0.299 0.000 0.645 112 A CB -0.622 18.334 19.000 -0.074 0.000 0.816 112 A HN 0.491 nan 8.150 nan 0.000 0.447 113 Q N -1.112 118.594 119.800 -0.158 0.000 2.124 113 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 113 Q C 2.108 178.005 176.000 -0.172 0.000 0.977 113 Q CA 1.552 57.276 55.803 -0.132 0.000 0.850 113 Q CB -0.250 28.430 28.738 -0.098 0.000 0.901 113 Q HN 0.797 nan 8.270 nan 0.000 0.429 114 M N -0.387 119.073 119.600 -0.233 0.000 2.159 114 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 114 M C 1.271 177.444 176.300 -0.212 0.000 1.063 114 M CA 1.333 56.505 55.300 -0.213 0.000 1.110 114 M CB 0.110 32.578 32.600 -0.220 0.000 1.374 114 M HN 0.254 nan 8.290 nan 0.000 0.411 115 C N 0.707 119.828 119.300 -0.299 0.000 2.697 115 C HA 0.376 4.836 4.460 -0.000 0.000 0.267 115 C C 1.590 176.458 174.990 -0.203 0.000 1.278 115 C CA 0.178 59.029 59.018 -0.280 0.000 1.708 115 C CB -1.235 26.246 27.740 -0.432 0.000 1.860 115 C HN 0.862 nan 8.230 nan 0.000 0.589 116 G N 0.914 109.614 108.800 -0.168 0.000 2.153 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 116 G C -0.124 174.712 174.900 -0.107 0.000 0.994 116 G CA 0.271 45.303 45.100 -0.114 0.000 0.698 116 G HN 0.532 nan 8.290 nan 0.000 0.521 117 L N -0.548 120.593 121.223 -0.137 0.000 2.333 117 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 117 L C -2.162 174.662 176.870 -0.078 0.000 1.014 117 L CA -2.662 52.107 54.840 -0.118 0.000 0.820 117 L CB 2.032 43.993 42.059 -0.163 0.000 1.352 117 L HN -0.214 nan 8.230 nan 0.000 0.421 118 P HA -0.075 nan 4.420 nan 0.000 0.266 118 P C 0.438 177.807 177.300 0.114 0.000 1.193 118 P CA -0.085 63.084 63.100 0.116 0.000 0.770 118 P CB 0.602 32.411 31.700 0.181 0.000 0.836 119 L N 4.481 125.886 121.223 0.302 0.000 2.083 119 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 119 L C 2.245 179.323 176.870 0.346 0.000 1.083 119 L CA 1.727 56.743 54.840 0.292 0.000 0.752 119 L CB -1.635 40.559 42.059 0.225 0.000 0.899 119 L HN 0.490 nan 8.230 nan 0.000 0.433 120 Y N -1.039 119.466 120.300 0.342 0.000 2.224 120 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 120 Y C 2.230 178.160 175.900 0.050 0.000 1.146 120 Y CA 1.518 59.668 58.100 0.083 0.000 1.182 120 Y CB -0.946 37.394 38.460 -0.199 0.000 0.983 120 Y HN 0.302 nan 8.280 nan 0.000 0.524 121 Q N -0.254 119.124 119.800 -0.704 0.000 2.172 121 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 121 Q C 2.139 178.018 176.000 -0.202 0.000 0.964 121 Q CA 1.260 56.723 55.803 -0.567 0.000 0.855 121 Q CB -0.080 28.281 28.738 -0.629 0.000 0.918 121 Q HN 0.498 nan 8.270 nan 0.000 0.444 122 M N 0.134 119.667 119.600 -0.112 0.000 2.279 122 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 122 M C 1.662 178.061 176.300 0.166 0.000 1.062 122 M CA 1.348 56.626 55.300 -0.036 0.000 1.099 122 M CB -0.376 32.135 32.600 -0.147 0.000 1.394 122 M HN 0.235 nan 8.290 nan 0.000 0.426 123 L N -1.671 119.661 121.223 0.182 0.000 2.607 123 L HA 0.233 4.573 4.340 -0.000 0.000 0.228 123 L C 1.504 178.449 176.870 0.125 0.000 1.123 123 L CA 0.325 55.291 54.840 0.210 0.000 0.890 123 L CB -0.058 42.133 42.059 0.220 0.000 1.103 123 L HN 0.502 nan 8.230 nan 0.000 0.468 124 G N -1.153 107.691 108.800 0.073 0.000 3.134 124 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.195 124 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.195 124 G C 0.853 175.782 174.900 0.048 0.000 1.054 124 G CA -0.186 44.953 45.100 0.066 0.000 0.828 124 G HN 0.358 nan 8.290 nan 0.000 0.462 125 G N -0.163 108.661 108.800 0.041 0.000 2.314 125 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.292 125 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.292 125 G C 0.656 175.638 174.900 0.137 0.000 1.059 125 G CA 1.086 46.197 45.100 0.017 0.000 0.982 125 G HN 1.527 nan 8.290 nan 0.000 0.505 126 Y N 0.608 120.948 120.300 0.067 0.000 2.163 126 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 126 Y C 1.797 177.729 175.900 0.053 0.000 1.136 126 Y CA 2.190 60.317 58.100 0.045 0.000 1.147 126 Y CB 0.203 38.682 38.460 0.032 0.000 0.987 126 Y HN 0.727 nan 8.280 nan 0.000 0.509 127 R N -0.332 120.227 120.500 0.098 0.000 2.888 127 R HA 0.305 4.645 4.340 -0.000 0.000 0.264 127 R C -0.631 175.648 176.300 -0.036 0.000 1.045 127 R CA -0.052 56.029 56.100 -0.031 0.000 0.962 127 R CB 1.094 31.383 30.300 -0.019 0.000 1.210 127 R HN 0.216 nan 8.270 nan 0.000 0.479 128 D N -0.491 119.828 120.400 -0.134 0.000 2.500 128 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 128 D C -0.075 176.033 176.300 -0.320 0.000 1.140 128 D CA 0.098 53.927 54.000 -0.284 0.000 0.830 128 D CB 0.911 41.634 40.800 -0.128 0.000 1.055 128 D HN 0.634 nan 8.370 nan 0.000 0.512 129 T N -0.243 114.163 114.554 -0.247 0.000 2.926 129 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 129 T C -0.604 173.915 174.700 -0.301 0.000 1.054 129 T CA -0.764 61.182 62.100 -0.256 0.000 1.015 129 T CB 2.475 71.237 68.868 -0.178 0.000 1.167 129 T HN 0.184 nan 8.240 nan 0.000 0.526 130 L N -2.364 118.656 121.223 -0.339 0.000 2.653 130 L HA 0.699 5.039 4.340 -0.000 0.000 0.257 130 L C -1.005 175.707 176.870 -0.263 0.000 0.969 130 L CA -1.043 53.514 54.840 -0.472 0.000 0.869 130 L CB 1.925 43.288 42.059 -1.159 0.000 1.439 130 L HN 0.864 nan 8.230 nan 0.000 0.414 131 E N 1.007 121.145 120.200 -0.103 0.000 2.115 131 E HA 0.369 4.719 4.350 -0.000 0.000 0.282 131 E C -1.043 175.675 176.600 0.197 0.000 0.987 131 E CA -0.385 56.053 56.400 0.062 0.000 0.797 131 E CB 1.368 31.129 29.700 0.101 0.000 1.086 131 E HN 0.793 nan 8.360 nan 0.000 0.397 132 T N 3.480 118.169 114.554 0.224 0.000 2.909 132 T HA 0.130 4.480 4.350 -0.000 0.000 0.286 132 T C -0.217 174.680 174.700 0.328 0.000 1.002 132 T CA -0.818 61.456 62.100 0.289 0.000 1.074 132 T CB 0.740 69.829 68.868 0.369 0.000 0.984 132 T HN 0.583 nan 8.240 nan 0.000 0.495 133 D N 2.192 122.719 120.400 0.212 0.000 2.398 133 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 133 D C -0.896 175.482 176.300 0.130 0.000 1.227 133 D CA -0.161 53.960 54.000 0.202 0.000 0.980 133 D CB 0.248 41.102 40.800 0.089 0.000 1.106 133 D HN 0.586 nan 8.370 nan 0.000 0.493 134 Y N -1.574 118.660 120.300 -0.110 0.000 2.462 134 Y HA 0.375 4.925 4.550 -0.000 0.000 0.346 134 Y C -0.546 175.204 175.900 -0.250 0.000 0.976 134 Y CA -0.827 57.019 58.100 -0.422 0.000 1.044 134 Y CB 2.373 40.208 38.460 -1.041 0.000 1.230 134 Y HN 0.326 nan 8.280 nan 0.000 0.455 135 T N 4.794 119.256 114.554 -0.152 0.000 2.771 135 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 135 T C -0.775 174.044 174.700 0.199 0.000 0.954 135 T CA -0.484 61.635 62.100 0.033 0.000 1.045 135 T CB 0.585 69.490 68.868 0.062 0.000 0.917 135 T HN 0.360 nan 8.240 nan 0.000 0.484 136 V N 4.489 124.526 119.914 0.205 0.000 2.339 136 V HA 0.157 4.277 4.120 -0.000 0.000 0.261 136 V C 0.830 176.964 176.094 0.066 0.000 1.058 136 V CA -0.457 61.982 62.300 0.233 0.000 0.897 136 V CB 0.342 32.273 31.823 0.181 0.000 1.052 136 V HN 0.955 nan 8.190 nan 0.000 0.480 137 S N 3.727 119.448 115.700 0.035 0.000 2.563 137 S HA 0.133 4.603 4.470 -0.000 0.000 0.284 137 S C 0.404 174.951 174.600 -0.087 0.000 1.331 137 S CA -0.452 57.672 58.200 -0.127 0.000 1.047 137 S CB 0.929 64.058 63.200 -0.118 0.000 0.859 137 S HN 0.504 nan 8.310 nan 0.000 0.514 138 V N 5.641 125.472 119.914 -0.137 0.000 2.557 138 V HA 0.100 4.220 4.120 -0.000 0.000 0.301 138 V C 0.715 176.779 176.094 -0.049 0.000 1.026 138 V CA 0.516 62.767 62.300 -0.083 0.000 1.137 138 V CB -0.511 31.253 31.823 -0.097 0.000 0.917 138 V HN 0.796 nan 8.190 nan 0.000 0.484 139 N N 1.308 119.995 118.700 -0.021 0.000 3.526 139 N HA 0.297 5.037 4.740 -0.000 0.000 0.328 139 N C -0.544 174.967 175.510 0.001 0.000 1.601 139 N CA -0.336 52.710 53.050 -0.006 0.000 0.834 139 N CB 1.694 40.180 38.487 -0.001 0.000 1.983 139 N HN 0.661 nan 8.380 nan 0.000 0.579 140 S N 0.330 116.032 115.700 0.004 0.000 2.589 140 S HA 0.242 4.712 4.470 -0.000 0.000 0.265 140 S C -1.832 172.771 174.600 0.004 0.000 1.342 140 S CA -0.550 57.653 58.200 0.006 0.000 1.005 140 S CB 1.169 64.373 63.200 0.005 0.000 0.909 140 S HN 0.285 nan 8.310 nan 0.000 0.555 141 P HA -0.147 nan 4.420 nan 0.000 0.216 141 P C 1.493 178.793 177.300 -0.001 0.000 1.153 141 P CA 1.619 64.723 63.100 0.007 0.000 0.858 141 P CB 0.025 31.731 31.700 0.009 0.000 0.789 142 E N 0.424 120.622 120.200 -0.003 0.000 2.047 142 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 142 E C 2.068 178.657 176.600 -0.018 0.000 0.987 142 E CA 1.462 57.856 56.400 -0.010 0.000 0.799 142 E CB -0.870 28.825 29.700 -0.008 0.000 0.752 142 E HN 0.190 nan 8.360 nan 0.000 0.449 143 E N -0.640 119.552 120.200 -0.015 0.000 2.153 143 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 143 E C 2.003 178.584 176.600 -0.032 0.000 0.988 143 E CA 1.393 57.781 56.400 -0.020 0.000 0.811 143 E CB -0.075 29.621 29.700 -0.008 0.000 0.746 143 E HN 0.381 nan 8.360 nan 0.000 0.466 144 M N -0.326 119.261 119.600 -0.022 0.000 2.236 144 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 144 M C 2.386 178.662 176.300 -0.040 0.000 1.070 144 M CA 1.142 56.429 55.300 -0.020 0.000 1.137 144 M CB 0.046 32.646 32.600 0.000 0.000 1.378 144 M HN 0.175 nan 8.290 nan 0.000 0.426 145 A N 0.582 123.383 122.820 -0.033 0.000 1.933 145 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 145 A C 2.346 179.887 177.584 -0.072 0.000 1.175 145 A CA 1.881 53.895 52.037 -0.038 0.000 0.628 145 A CB -0.863 18.124 19.000 -0.022 0.000 0.814 145 A HN 0.477 nan 8.150 nan 0.000 0.444 146 A N 0.295 123.065 122.820 -0.083 0.000 1.858 146 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 146 A C 1.785 179.244 177.584 -0.209 0.000 1.190 146 A CA 1.924 53.893 52.037 -0.112 0.000 0.617 146 A CB -0.762 18.184 19.000 -0.089 0.000 0.827 146 A HN 0.436 nan 8.150 nan 0.000 0.443 147 D N 0.111 120.351 120.400 -0.266 0.000 2.149 147 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 147 D C 2.177 178.014 176.300 -0.771 0.000 1.001 147 D CA 1.708 55.363 54.000 -0.576 0.000 0.849 147 D CB -0.462 40.101 40.800 -0.394 0.000 0.939 147 D HN 0.448 nan 8.370 nan 0.000 0.449 148 A N 0.716 123.344 122.820 -0.321 0.000 1.873 148 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 148 A C 2.143 179.659 177.584 -0.113 0.000 1.186 148 A CA 1.880 53.837 52.037 -0.133 0.000 0.616 148 A CB -0.652 18.338 19.000 -0.016 0.000 0.823 148 A HN 0.315 nan 8.150 nan 0.000 0.442 149 E N -0.126 120.002 120.200 -0.120 0.000 2.085 149 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 149 E C 1.886 178.432 176.600 -0.090 0.000 0.994 149 E CA 1.646 58.001 56.400 -0.075 0.000 0.801 149 E CB -0.250 29.409 29.700 -0.068 0.000 0.743 149 E HN 0.647 nan 8.360 nan 0.000 0.453 150 N N -0.970 117.611 118.700 -0.199 0.000 2.270 150 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 150 N C 1.435 176.897 175.510 -0.081 0.000 1.016 150 N CA 1.261 54.204 53.050 -0.179 0.000 0.870 150 N CB -0.111 38.212 38.487 -0.274 0.000 0.979 150 N HN 0.333 nan 8.380 nan 0.000 0.431 151 Y N -0.722 119.522 120.300 -0.092 0.000 2.337 151 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 151 Y C 1.948 177.920 175.900 0.120 0.000 1.123 151 Y CA -0.101 57.933 58.100 -0.111 0.000 1.201 151 Y CB -0.011 38.262 38.460 -0.312 0.000 1.011 151 Y HN 0.122 nan 8.280 nan 0.000 0.545 152 L N 0.984 122.331 121.223 0.207 0.000 2.093 152 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 152 L C 1.925 178.864 176.870 0.115 0.000 1.085 152 L CA 1.780 56.718 54.840 0.162 0.000 0.755 152 L CB -0.440 41.676 42.059 0.096 0.000 0.904 152 L HN -0.111 nan 8.230 nan 0.000 0.435 153 K N -0.412 120.038 120.400 0.083 0.000 2.097 153 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 153 K C 2.105 178.749 176.600 0.073 0.000 1.049 153 K CA 1.348 57.668 56.287 0.055 0.000 0.933 153 K CB -0.184 32.334 32.500 0.029 0.000 0.717 153 K HN 0.486 nan 8.250 nan 0.000 0.442 154 Q N -1.155 118.728 119.800 0.138 0.000 2.488 154 Q HA 0.049 4.389 4.340 -0.000 0.000 0.211 154 Q C 0.256 176.276 176.000 0.033 0.000 0.967 154 Q CA 0.799 56.696 55.803 0.157 0.000 0.926 154 Q CB 0.485 29.409 28.738 0.310 0.000 0.992 154 Q HN 0.502 nan 8.270 nan 0.000 0.506 155 G N 0.506 109.315 108.800 0.014 0.000 2.145 155 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.176 155 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.176 155 G C -0.485 174.259 174.900 -0.261 0.000 1.013 155 G CA -0.664 44.353 45.100 -0.139 0.000 0.689 155 G HN 0.216 nan 8.290 nan 0.000 0.506 156 F N 1.129 121.123 119.950 0.074 0.000 2.291 156 F HA 0.458 4.985 4.527 -0.000 0.000 0.368 156 F C 1.419 177.275 175.800 0.094 0.000 1.085 156 F CA -0.545 57.514 58.000 0.099 0.000 1.165 156 F CB 1.547 40.618 39.000 0.119 0.000 1.429 156 F HN 0.114 nan 8.300 nan 0.000 0.503 157 Q N 0.558 120.467 119.800 0.182 0.000 2.444 157 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 157 Q C 0.001 176.087 176.000 0.144 0.000 0.948 157 Q CA 0.514 56.398 55.803 0.135 0.000 0.946 157 Q CB 0.401 29.186 28.738 0.078 0.000 1.027 157 Q HN 0.435 nan 8.270 nan 0.000 0.513 158 T N 1.128 115.796 114.554 0.190 0.000 2.833 158 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 158 T C -0.732 174.080 174.700 0.186 0.000 1.015 158 T CA -0.431 61.766 62.100 0.161 0.000 0.963 158 T CB 0.755 69.707 68.868 0.141 0.000 0.955 158 T HN 0.036 nan 8.240 nan 0.000 0.449 159 L N 3.119 124.432 121.223 0.150 0.000 2.322 159 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 159 L C 0.166 177.096 176.870 0.100 0.000 1.014 159 L CA -1.030 53.901 54.840 0.151 0.000 0.815 159 L CB 1.876 44.036 42.059 0.168 0.000 1.247 159 L HN 0.408 nan 8.230 nan 0.000 0.421 160 K N 4.022 124.470 120.400 0.080 0.000 2.211 160 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 160 K C -1.014 175.613 176.600 0.044 0.000 1.024 160 K CA -0.566 55.745 56.287 0.040 0.000 0.887 160 K CB 0.928 33.433 32.500 0.009 0.000 1.084 160 K HN 0.422 nan 8.250 nan 0.000 0.463 161 I N 5.168 125.754 120.570 0.027 0.000 2.354 161 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 161 I C -0.088 176.014 176.117 -0.026 0.000 1.007 161 I CA -0.943 60.369 61.300 0.021 0.000 1.167 161 I CB 0.989 39.013 38.000 0.039 0.000 1.320 161 I HN 0.538 nan 8.210 nan 0.000 0.458 162 K N 5.801 126.166 120.400 -0.058 0.000 2.412 162 K HA 0.395 4.715 4.320 -0.000 0.000 0.281 162 K C 0.095 176.638 176.600 -0.095 0.000 1.027 162 K CA 0.015 56.233 56.287 -0.116 0.000 0.989 162 K CB 1.461 33.847 32.500 -0.189 0.000 0.935 162 K HN 0.579 nan 8.250 nan 0.000 0.475 163 V N -2.191 117.639 119.914 -0.139 0.000 3.076 163 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 163 V C 0.793 176.756 176.094 -0.219 0.000 1.346 163 V CA -0.210 62.026 62.300 -0.107 0.000 1.056 163 V CB 1.212 33.026 31.823 -0.015 0.000 1.093 163 V HN 0.791 nan 8.190 nan 0.000 0.468 164 G N -0.238 108.470 108.800 -0.152 0.000 2.176 164 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 164 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 164 G C 0.808 175.670 174.900 -0.062 0.000 0.979 164 G CA 0.882 45.831 45.100 -0.252 0.000 0.641 164 G HN 1.030 nan 8.290 nan 0.000 0.530 165 K N 0.011 120.394 120.400 -0.027 0.000 2.021 165 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 165 K C 1.641 178.264 176.600 0.039 0.000 1.047 165 K CA 1.632 57.913 56.287 -0.008 0.000 0.943 165 K CB -0.040 32.444 32.500 -0.027 0.000 0.725 165 K HN 0.414 nan 8.250 nan 0.000 0.439 166 D N 0.675 121.113 120.400 0.062 0.000 2.357 166 D HA -0.009 4.631 4.640 -0.000 0.000 0.284 166 D C 0.224 176.584 176.300 0.099 0.000 1.184 166 D CA 0.477 54.517 54.000 0.067 0.000 0.973 166 D CB 0.017 40.850 40.800 0.055 0.000 0.945 166 D HN 0.287 nan 8.370 nan 0.000 0.279 167 D N -0.383 120.074 120.400 0.095 0.000 2.497 167 D HA 0.149 4.788 4.640 -0.000 0.000 0.243 167 D C 1.159 177.518 176.300 0.099 0.000 1.039 167 D CA -0.510 53.544 54.000 0.091 0.000 1.052 167 D CB 1.562 42.389 40.800 0.045 0.000 1.344 167 D HN -0.062 nan 8.370 nan 0.000 0.553 168 I N 0.725 121.312 120.570 0.028 0.000 2.163 168 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 168 I C 2.679 178.784 176.117 -0.020 0.000 1.085 168 I CA 1.566 62.832 61.300 -0.055 0.000 1.347 168 I CB -1.710 36.173 38.000 -0.195 0.000 1.044 168 I HN 0.648 nan 8.210 nan 0.000 0.408 169 A N 0.519 123.329 122.820 -0.016 0.000 1.883 169 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 169 A C 2.401 179.993 177.584 0.013 0.000 1.186 169 A CA 2.716 54.747 52.037 -0.010 0.000 0.624 169 A CB -1.216 17.779 19.000 -0.008 0.000 0.822 169 A HN 0.469 nan 8.150 nan 0.000 0.444 170 T N 0.036 114.607 114.554 0.030 0.000 2.833 170 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 170 T C 1.442 176.175 174.700 0.056 0.000 1.054 170 T CA 1.397 63.520 62.100 0.038 0.000 1.135 170 T CB -0.402 68.491 68.868 0.041 0.000 0.869 170 T HN 0.443 nan 8.240 nan 0.000 0.466 171 D N 1.128 121.581 120.400 0.089 0.000 2.097 171 D HA -0.002 4.638 4.640 -0.000 0.000 0.195 171 D C 2.062 178.419 176.300 0.095 0.000 0.989 171 D CA 0.771 54.851 54.000 0.133 0.000 0.827 171 D CB -0.368 40.596 40.800 0.273 0.000 0.966 171 D HN 0.349 nan 8.370 nan 0.000 0.456 172 I N 1.093 121.695 120.570 0.054 0.000 2.286 172 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 172 I C 2.401 178.535 176.117 0.029 0.000 1.115 172 I CA 1.028 62.346 61.300 0.030 0.000 1.392 172 I CB -0.140 37.856 38.000 -0.006 0.000 1.065 172 I HN -0.079 nan 8.210 nan 0.000 0.418 173 A N 0.602 123.437 122.820 0.025 0.000 1.969 173 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 173 A C 2.357 179.955 177.584 0.024 0.000 1.169 173 A CA 1.370 53.419 52.037 0.020 0.000 0.635 173 A CB -0.458 18.552 19.000 0.016 0.000 0.810 173 A HN 0.318 nan 8.150 nan 0.000 0.445 174 R N -0.512 120.008 120.500 0.034 0.000 2.073 174 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 174 R C 1.808 178.128 176.300 0.034 0.000 1.120 174 R CA 1.320 57.440 56.100 0.033 0.000 0.967 174 R CB -0.285 30.038 30.300 0.040 0.000 0.862 174 R HN 0.423 nan 8.270 nan 0.000 0.436 175 I N 1.371 121.968 120.570 0.045 0.000 2.394 175 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 175 I C 2.210 178.347 176.117 0.033 0.000 1.136 175 I CA 1.403 62.730 61.300 0.045 0.000 1.425 175 I CB -1.175 36.860 38.000 0.058 0.000 1.079 175 I HN 0.250 nan 8.210 nan 0.000 0.425 176 Q N 0.463 120.279 119.800 0.026 0.000 2.016 176 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 176 Q C 2.144 178.153 176.000 0.015 0.000 0.978 176 Q CA 1.459 57.273 55.803 0.018 0.000 0.833 176 Q CB -0.237 28.509 28.738 0.013 0.000 0.895 176 Q HN 0.380 nan 8.270 nan 0.000 0.427 177 E N 0.957 121.165 120.200 0.014 0.000 2.204 177 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 177 E C 1.770 178.375 176.600 0.008 0.000 0.990 177 E CA 0.654 57.059 56.400 0.008 0.000 0.821 177 E CB -0.160 29.544 29.700 0.006 0.000 0.750 177 E HN 0.312 nan 8.360 nan 0.000 0.477 178 I N -0.222 120.356 120.570 0.014 0.000 2.286 178 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 178 I C 2.555 178.684 176.117 0.020 0.000 1.104 178 I CA 0.733 62.043 61.300 0.016 0.000 1.397 178 I CB -0.133 37.884 38.000 0.028 0.000 1.072 178 I HN 0.040 nan 8.210 nan 0.000 0.417 179 R N 0.787 121.301 120.500 0.022 0.000 2.062 179 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 179 R C 2.257 178.568 176.300 0.017 0.000 1.136 179 R CA 1.237 57.351 56.100 0.023 0.000 0.948 179 R CB -0.439 29.875 30.300 0.023 0.000 0.845 179 R HN 0.261 nan 8.270 nan 0.000 0.430 180 K N 0.473 120.881 120.400 0.013 0.000 2.032 180 K HA -0.253 4.067 4.320 -0.000 0.000 0.218 180 K C 2.111 178.715 176.600 0.007 0.000 1.054 180 K CA 2.154 58.446 56.287 0.009 0.000 0.941 180 K CB -0.142 32.362 32.500 0.006 0.000 0.720 180 K HN -0.115 nan 8.250 nan 0.000 0.449 181 R N -0.501 120.001 120.500 0.005 0.000 2.235 181 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 181 R C 1.494 177.795 176.300 0.003 0.000 1.059 181 R CA 0.721 56.821 56.100 -0.000 0.000 0.997 181 R CB 0.305 30.601 30.300 -0.008 0.000 0.884 181 R HN 0.150 nan 8.270 nan 0.000 0.462 182 V N -0.669 119.252 119.914 0.011 0.000 3.477 182 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 182 V C 0.148 176.255 176.094 0.023 0.000 1.433 182 V CA 0.609 62.920 62.300 0.019 0.000 1.052 182 V CB 0.252 32.093 31.823 0.029 0.000 0.895 182 V HN 0.556 nan 8.190 nan 0.000 0.438 183 G N 1.036 109.847 108.800 0.019 0.000 2.846 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.660 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.660 183 G C 0.510 175.424 174.900 0.023 0.000 1.464 183 G CA 0.196 45.307 45.100 0.019 0.000 0.891 183 G HN 1.241 nan 8.290 nan 0.000 0.552 184 S N -0.672 115.041 115.700 0.021 0.000 2.605 184 S HA 0.499 4.969 4.470 -0.000 0.000 0.217 184 S C 2.072 176.688 174.600 0.025 0.000 0.958 184 S CA 0.933 59.147 58.200 0.023 0.000 0.919 184 S CB 0.576 63.787 63.200 0.019 0.000 0.780 184 S HN 2.060 nan 8.310 nan 0.000 0.507 185 A N 1.609 124.446 122.820 0.027 0.000 1.984 185 A HA 0.392 4.712 4.320 -0.000 0.000 0.214 185 A C 1.175 178.782 177.584 0.038 0.000 1.173 185 A CA 0.673 52.728 52.037 0.029 0.000 0.673 185 A CB -0.697 18.319 19.000 0.026 0.000 0.830 185 A HN 0.986 nan 8.150 nan 0.000 0.453 186 V N -1.151 118.790 119.914 0.045 0.000 2.583 186 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 186 V C -0.083 176.047 176.094 0.059 0.000 1.051 186 V CA -1.141 61.195 62.300 0.059 0.000 1.010 186 V CB 0.578 32.446 31.823 0.074 0.000 0.988 186 V HN 0.294 nan 8.190 nan 0.000 0.478 187 K N 4.315 124.754 120.400 0.065 0.000 2.448 187 K HA 0.396 4.716 4.320 -0.000 0.000 0.278 187 K C -0.760 175.879 176.600 0.066 0.000 1.009 187 K CA -0.031 56.291 56.287 0.059 0.000 0.995 187 K CB 0.511 33.046 32.500 0.060 0.000 0.917 187 K HN 0.695 nan 8.250 nan 0.000 0.481 188 L N 4.699 125.955 121.223 0.055 0.000 2.342 188 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 188 L C -0.038 176.858 176.870 0.045 0.000 0.997 188 L CA -0.687 54.186 54.840 0.056 0.000 0.838 188 L CB 1.555 43.647 42.059 0.055 0.000 1.224 188 L HN 0.471 nan 8.230 nan 0.000 0.416 189 R N 2.847 123.371 120.500 0.040 0.000 2.459 189 R HA 0.704 5.044 4.340 -0.000 0.000 0.281 189 R C -0.774 175.540 176.300 0.022 0.000 1.050 189 R CA -0.384 55.730 56.100 0.023 0.000 1.055 189 R CB 1.330 31.634 30.300 0.007 0.000 1.045 189 R HN 0.476 nan 8.270 nan 0.000 0.495 190 L N 0.884 122.116 121.223 0.015 0.000 2.333 190 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 190 L C -0.669 176.168 176.870 -0.054 0.000 1.010 190 L CA -0.764 54.075 54.840 -0.001 0.000 0.818 190 L CB 1.899 43.985 42.059 0.044 0.000 1.306 190 L HN 0.557 nan 8.230 nan 0.000 0.430 191 D N 0.731 121.065 120.400 -0.109 0.000 2.328 191 D HA 0.328 4.968 4.640 -0.000 0.000 0.243 191 D C 0.254 176.398 176.300 -0.260 0.000 1.324 191 D CA -0.375 53.533 54.000 -0.153 0.000 0.966 191 D CB 1.799 42.539 40.800 -0.101 0.000 1.324 191 D HN 0.552 nan 8.370 nan 0.000 0.549 192 A N 3.164 125.726 122.820 -0.430 0.000 2.209 192 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 192 A C 1.087 178.417 177.584 -0.423 0.000 1.158 192 A CA 0.159 51.795 52.037 -0.668 0.000 0.742 192 A CB -0.417 17.774 19.000 -1.347 0.000 0.790 192 A HN 0.697 nan 8.150 nan 0.000 0.472 193 N N -0.248 118.292 118.700 -0.266 0.000 2.707 193 N HA -0.264 4.476 4.740 -0.000 0.000 0.253 193 N C -0.014 175.398 175.510 -0.163 0.000 0.998 193 N CA 1.369 54.316 53.050 -0.172 0.000 0.751 193 N CB -1.070 37.335 38.487 -0.138 0.000 0.920 193 N HN 0.799 nan 8.380 nan 0.000 0.539 194 Q N -4.583 115.112 119.800 -0.174 0.000 2.360 194 Q HA -0.199 4.141 4.340 -0.000 0.000 0.192 194 Q C 1.196 177.152 176.000 -0.074 0.000 0.615 194 Q CA 1.296 57.039 55.803 -0.101 0.000 1.355 194 Q CB -1.737 26.951 28.738 -0.083 0.000 1.324 194 Q HN 0.575 nan 8.270 nan 0.000 0.885 195 G N -1.023 107.663 108.800 -0.190 0.000 2.848 195 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.208 195 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.208 195 G C -0.173 174.791 174.900 0.106 0.000 1.152 195 G CA 0.084 45.125 45.100 -0.098 0.000 0.789 195 G HN 0.150 nan 8.290 nan 0.000 0.531 196 W N 0.659 121.974 121.300 0.026 0.000 2.573 196 W HA 0.616 5.277 4.660 0.000 0.000 0.326 196 W C 0.322 176.859 176.519 0.030 0.000 1.049 196 W CA -2.176 55.183 57.345 0.023 0.000 1.220 196 W CB 0.629 30.099 29.460 0.016 0.000 1.373 196 W HN -0.143 nan 8.180 nan 0.000 0.507 197 R N 2.488 123.135 120.500 0.245 0.000 2.738 197 R HA 0.041 4.381 4.340 -0.000 0.000 0.268 197 R C -1.242 175.144 176.300 0.143 0.000 1.062 197 R CA -0.929 55.259 56.100 0.147 0.000 1.158 197 R CB 0.029 30.379 30.300 0.083 0.000 1.046 197 R HN 0.097 nan 8.270 nan 0.000 0.493 198 P HA -0.237 nan 4.420 nan 0.000 0.216 198 P C 0.773 178.101 177.300 0.047 0.000 1.153 198 P CA 1.467 64.619 63.100 0.087 0.000 0.858 198 P CB 0.205 31.942 31.700 0.062 0.000 0.789 199 K N 0.177 120.590 120.400 0.022 0.000 2.002 199 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 199 K C 2.165 178.733 176.600 -0.054 0.000 1.048 199 K CA 1.508 57.788 56.287 -0.012 0.000 0.930 199 K CB -0.536 31.956 32.500 -0.013 0.000 0.714 199 K HN -0.039 nan 8.250 nan 0.000 0.438 200 E N -0.463 119.699 120.200 -0.063 0.000 2.136 200 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 200 E C 1.796 178.202 176.600 -0.323 0.000 1.019 200 E CA 1.460 57.757 56.400 -0.172 0.000 0.819 200 E CB -0.176 29.453 29.700 -0.119 0.000 0.739 200 E HN 0.493 nan 8.360 nan 0.000 0.458 201 A N 0.194 122.917 122.820 -0.162 0.000 1.854 201 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 201 A C 2.425 179.925 177.584 -0.140 0.000 1.192 201 A CA 1.214 53.169 52.037 -0.138 0.000 0.611 201 A CB -0.668 18.490 19.000 0.262 0.000 0.832 201 A HN 0.171 nan 8.150 nan 0.000 0.442 202 V N -0.001 119.878 119.914 -0.058 0.000 2.287 202 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 202 V C 2.791 178.831 176.094 -0.090 0.000 1.053 202 V CA 2.615 64.888 62.300 -0.045 0.000 1.027 202 V CB -1.236 30.573 31.823 -0.022 0.000 0.646 202 V HN 0.630 nan 8.190 nan 0.000 0.447 203 T N 0.206 114.684 114.554 -0.125 0.000 2.652 203 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 203 T C 2.024 176.617 174.700 -0.179 0.000 1.039 203 T CA 1.769 63.788 62.100 -0.135 0.000 1.153 203 T CB -0.465 68.321 68.868 -0.137 0.000 0.863 203 T HN 0.588 nan 8.240 nan 0.000 0.428 204 A N 0.749 123.383 122.820 -0.309 0.000 1.930 204 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 204 A C 2.280 179.735 177.584 -0.215 0.000 1.175 204 A CA 1.162 52.982 52.037 -0.362 0.000 0.627 204 A CB -0.719 17.817 19.000 -0.775 0.000 0.815 204 A HN 0.527 nan 8.150 nan 0.000 0.443 205 I N -1.202 119.271 120.570 -0.161 0.000 2.202 205 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 205 I C 2.752 178.853 176.117 -0.026 0.000 1.091 205 I CA 1.279 62.560 61.300 -0.032 0.000 1.368 205 I CB -0.337 37.681 38.000 0.030 0.000 1.058 205 I HN 0.247 nan 8.210 nan 0.000 0.410 206 R N 0.724 121.200 120.500 -0.041 0.000 2.105 206 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 206 R C 2.339 178.620 176.300 -0.032 0.000 1.135 206 R CA 1.562 57.644 56.100 -0.030 0.000 0.967 206 R CB -0.208 30.071 30.300 -0.035 0.000 0.861 206 R HN 0.255 nan 8.270 nan 0.000 0.442 207 K N 0.232 120.602 120.400 -0.050 0.000 2.057 207 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 207 K C 2.082 178.666 176.600 -0.026 0.000 1.049 207 K CA 1.596 57.857 56.287 -0.044 0.000 0.931 207 K CB 0.037 32.499 32.500 -0.065 0.000 0.714 207 K HN 0.105 nan 8.250 nan 0.000 0.440 208 M N 0.072 119.659 119.600 -0.022 0.000 2.175 208 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 208 M C 1.834 178.137 176.300 0.005 0.000 1.063 208 M CA 1.561 56.861 55.300 -0.001 0.000 1.119 208 M CB -0.159 32.451 32.600 0.017 0.000 1.377 208 M HN 0.168 nan 8.290 nan 0.000 0.415 209 E N 0.455 120.656 120.200 0.002 0.000 2.077 209 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 209 E C 1.476 178.077 176.600 0.002 0.000 0.989 209 E CA 1.099 57.502 56.400 0.005 0.000 0.800 209 E CB -0.047 29.655 29.700 0.004 0.000 0.746 209 E HN 0.461 nan 8.360 nan 0.000 0.452 210 D N 0.110 120.508 120.400 -0.004 0.000 2.224 210 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 210 D C 1.558 177.856 176.300 -0.003 0.000 0.965 210 D CA 0.828 54.825 54.000 -0.005 0.000 0.852 210 D CB -0.013 40.781 40.800 -0.010 0.000 0.947 210 D HN 0.126 nan 8.370 nan 0.000 0.494 211 A N -0.055 122.763 122.820 -0.002 0.000 2.208 211 A HA 0.371 4.691 4.320 -0.000 0.000 0.209 211 A C 1.751 179.337 177.584 0.005 0.000 1.161 211 A CA 1.026 53.063 52.037 0.000 0.000 0.782 211 A CB -0.242 18.758 19.000 -0.000 0.000 0.816 211 A HN 0.228 nan 8.150 nan 0.000 0.477 212 G N -0.895 107.909 108.800 0.006 0.000 2.147 212 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 212 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 212 G C 0.591 175.499 174.900 0.014 0.000 1.005 212 G CA 0.423 45.528 45.100 0.009 0.000 0.713 212 G HN 0.474 nan 8.290 nan 0.000 0.515 213 L N 0.366 121.599 121.223 0.016 0.000 2.610 213 L HA 0.307 4.647 4.340 -0.000 0.000 0.232 213 L C 2.036 178.922 176.870 0.027 0.000 1.149 213 L CA 0.628 55.481 54.840 0.022 0.000 0.872 213 L CB -0.273 41.801 42.059 0.025 0.000 0.992 213 L HN 1.002 nan 8.230 nan 0.000 0.447 214 G N 1.681 110.496 108.800 0.024 0.000 2.367 214 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.295 214 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.295 214 G C -0.081 174.839 174.900 0.032 0.000 1.019 214 G CA -0.324 44.792 45.100 0.026 0.000 1.224 214 G HN 0.125 nan 8.290 nan 0.000 0.510 215 I N 0.968 121.558 120.570 0.035 0.000 2.337 215 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 215 I C 1.392 177.529 176.117 0.033 0.000 1.046 215 I CA -0.417 60.908 61.300 0.041 0.000 1.324 215 I CB 1.132 39.164 38.000 0.054 0.000 1.409 215 I HN 0.624 nan 8.210 nan 0.000 0.494 216 E N 6.615 126.833 120.200 0.030 0.000 2.031 216 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 216 E C -0.267 176.343 176.600 0.016 0.000 0.994 216 E CA 1.278 57.691 56.400 0.021 0.000 0.800 216 E CB 0.412 30.122 29.700 0.018 0.000 0.752 216 E HN 0.601 nan 8.360 nan 0.000 0.447 217 L N -3.619 117.615 121.223 0.019 0.000 2.775 217 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 217 L C -1.322 175.563 176.870 0.024 0.000 1.017 217 L CA -1.134 53.715 54.840 0.016 0.000 0.891 217 L CB 1.924 43.981 42.059 -0.004 0.000 1.482 217 L HN -0.321 nan 8.230 nan 0.000 0.410 218 V N 0.554 120.486 119.914 0.030 0.000 2.444 218 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 218 V C -0.251 175.840 176.094 -0.005 0.000 1.022 218 V CA -0.351 61.967 62.300 0.030 0.000 0.850 218 V CB 1.398 33.281 31.823 0.101 0.000 0.992 218 V HN 0.812 nan 8.190 nan 0.000 0.426 219 E N 2.762 122.935 120.200 -0.045 0.000 2.313 219 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 219 E C -0.050 176.502 176.600 -0.081 0.000 1.031 219 E CA -0.445 55.919 56.400 -0.059 0.000 0.857 219 E CB 0.605 30.262 29.700 -0.072 0.000 1.040 219 E HN 0.611 nan 8.360 nan 0.000 0.408 220 Q N 2.684 122.453 119.800 -0.052 0.000 2.374 220 Q HA -0.183 4.157 4.340 -0.000 0.000 0.363 220 Q C -2.070 173.878 176.000 -0.087 0.000 1.274 220 Q CA 0.127 55.900 55.803 -0.050 0.000 1.135 220 Q CB -0.273 28.433 28.738 -0.055 0.000 1.271 220 Q HN 0.343 nan 8.270 nan 0.000 0.304 221 P HA -0.044 nan 4.420 nan 0.000 0.222 221 P C 0.234 177.557 177.300 0.039 0.000 1.153 221 P CA 1.265 64.353 63.100 -0.021 0.000 0.798 221 P CB 0.149 31.987 31.700 0.230 0.000 0.796 222 V N -4.355 115.598 119.914 0.066 0.000 3.113 222 V HA 0.527 4.647 4.120 -0.000 0.000 0.316 222 V C -0.011 176.136 176.094 0.089 0.000 1.125 222 V CA -1.597 60.767 62.300 0.107 0.000 1.026 222 V CB 0.830 32.732 31.823 0.133 0.000 1.080 222 V HN -0.071 nan 8.190 nan 0.000 0.444 223 H N 1.637 120.725 119.070 0.030 0.000 3.152 223 H HA 0.027 4.583 4.556 0.000 0.000 0.319 223 H C 1.578 176.920 175.328 0.023 0.000 0.994 223 H CA 1.407 57.468 56.048 0.021 0.000 1.370 223 H CB 0.976 30.752 29.762 0.023 0.000 1.322 223 H HN 0.878 nan 8.280 nan 0.000 0.590 224 K N 2.899 123.105 120.400 -0.323 0.000 2.103 224 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 224 K C 0.649 177.259 176.600 0.016 0.000 1.048 224 K CA 1.987 58.198 56.287 -0.126 0.000 0.930 224 K CB 0.197 32.605 32.500 -0.153 0.000 0.716 224 K HN 0.583 nan 8.250 nan 0.000 0.444 225 D N 1.005 121.501 120.400 0.159 0.000 2.323 225 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 225 D C -0.029 176.369 176.300 0.163 0.000 0.973 225 D CA 0.569 54.681 54.000 0.188 0.000 0.874 225 D CB -0.145 40.789 40.800 0.224 0.000 0.930 225 D HN 0.228 nan 8.370 nan 0.000 0.521 226 D N 1.205 121.726 120.400 0.202 0.000 2.498 226 D HA -0.007 4.633 4.640 -0.000 0.000 0.229 226 D C 1.046 177.396 176.300 0.083 0.000 1.188 226 D CA -0.183 53.886 54.000 0.114 0.000 1.028 226 D CB 0.342 41.211 40.800 0.116 0.000 1.087 226 D HN -0.089 nan 8.370 nan 0.000 0.510 227 L N 3.452 124.714 121.223 0.064 0.000 2.095 227 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 227 L C 2.205 179.101 176.870 0.042 0.000 1.080 227 L CA 1.379 56.249 54.840 0.051 0.000 0.759 227 L CB -0.592 41.494 42.059 0.046 0.000 0.914 227 L HN 0.387 nan 8.230 nan 0.000 0.439 228 A N -0.791 122.051 122.820 0.038 0.000 1.933 228 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 228 A C 2.284 179.889 177.584 0.034 0.000 1.175 228 A CA 1.583 53.638 52.037 0.031 0.000 0.628 228 A CB -1.344 17.671 19.000 0.025 0.000 0.814 228 A HN 0.483 nan 8.150 nan 0.000 0.444 229 G N -0.486 108.340 108.800 0.044 0.000 2.403 229 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 229 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 229 G C 1.438 176.373 174.900 0.058 0.000 1.154 229 G CA 0.987 46.118 45.100 0.051 0.000 0.784 229 G HN 0.436 nan 8.290 nan 0.000 0.538 230 L N 0.838 122.097 121.223 0.059 0.000 2.042 230 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 230 L C 2.630 179.526 176.870 0.043 0.000 1.076 230 L CA 2.333 57.206 54.840 0.055 0.000 0.749 230 L CB -0.477 41.611 42.059 0.049 0.000 0.893 230 L HN 0.235 nan 8.230 nan 0.000 0.432 231 K N -0.452 119.969 120.400 0.035 0.000 2.057 231 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 231 K C 2.310 178.925 176.600 0.026 0.000 1.049 231 K CA 1.741 58.043 56.287 0.026 0.000 0.931 231 K CB -0.150 32.362 32.500 0.020 0.000 0.714 231 K HN 0.299 nan 8.250 nan 0.000 0.440 232 K N 0.288 120.706 120.400 0.029 0.000 2.103 232 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 232 K C 1.688 178.306 176.600 0.030 0.000 1.048 232 K CA 1.417 57.720 56.287 0.026 0.000 0.930 232 K CB 0.114 32.630 32.500 0.027 0.000 0.716 232 K HN 0.011 nan 8.250 nan 0.000 0.444 233 V N 0.482 120.421 119.914 0.043 0.000 2.488 233 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 233 V C 2.088 178.208 176.094 0.043 0.000 1.046 233 V CA 2.055 64.386 62.300 0.052 0.000 1.053 233 V CB -0.402 31.472 31.823 0.085 0.000 0.679 233 V HN 0.418 nan 8.190 nan 0.000 0.458 234 T N -0.144 114.432 114.554 0.036 0.000 2.788 234 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 234 T C 1.504 176.215 174.700 0.018 0.000 1.044 234 T CA 1.730 63.845 62.100 0.026 0.000 1.139 234 T CB -0.264 68.616 68.868 0.020 0.000 0.867 234 T HN 0.443 nan 8.240 nan 0.000 0.454 235 D N 0.384 120.794 120.400 0.016 0.000 2.354 235 D HA 0.258 4.898 4.640 -0.000 0.000 0.209 235 D C 1.613 177.919 176.300 0.009 0.000 1.015 235 D CA 0.228 54.234 54.000 0.011 0.000 0.867 235 D CB 0.111 40.916 40.800 0.008 0.000 0.933 235 D HN 0.388 nan 8.370 nan 0.000 0.520 236 A N 0.298 123.125 122.820 0.012 0.000 2.390 236 A HA 0.248 4.568 4.320 -0.000 0.000 0.232 236 A C 0.982 178.570 177.584 0.007 0.000 1.233 236 A CA 0.112 52.154 52.037 0.007 0.000 0.907 236 A CB -0.006 18.997 19.000 0.006 0.000 0.967 236 A HN 0.196 nan 8.150 nan 0.000 0.512 237 T N -4.335 110.226 114.554 0.012 0.000 2.910 237 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 237 T C -0.564 174.143 174.700 0.012 0.000 1.050 237 T CA -0.432 61.675 62.100 0.013 0.000 1.011 237 T CB 1.617 70.499 68.868 0.023 0.000 1.195 237 T HN -0.093 nan 8.240 nan 0.000 0.540 238 D N 0.434 120.841 120.400 0.012 0.000 2.395 238 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 238 D C -0.113 176.195 176.300 0.014 0.000 1.110 238 D CA 0.093 54.099 54.000 0.010 0.000 0.835 238 D CB 0.463 41.268 40.800 0.008 0.000 0.965 238 D HN 0.546 nan 8.370 nan 0.000 0.505 239 T N 2.220 116.786 114.554 0.021 0.000 2.795 239 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 239 T C -2.545 172.170 174.700 0.024 0.000 0.980 239 T CA -1.546 60.569 62.100 0.026 0.000 1.012 239 T CB 2.047 70.938 68.868 0.039 0.000 0.936 239 T HN -0.171 nan 8.240 nan 0.000 0.457 240 P HA 0.143 nan 4.420 nan 0.000 0.264 240 P C -0.741 176.569 177.300 0.016 0.000 1.193 240 P CA -0.217 62.889 63.100 0.010 0.000 0.763 240 P CB 0.254 31.954 31.700 0.000 0.000 0.810 241 I N 4.196 124.775 120.570 0.015 0.000 2.362 241 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 241 I C 0.256 176.375 176.117 0.004 0.000 0.994 241 I CA -0.701 60.611 61.300 0.020 0.000 1.158 241 I CB 1.054 39.073 38.000 0.032 0.000 1.315 241 I HN 0.372 nan 8.210 nan 0.000 0.451 242 M N 5.442 125.039 119.600 -0.005 0.000 2.129 242 M HA 0.604 5.084 4.480 -0.000 0.000 0.348 242 M C -0.102 176.189 176.300 -0.015 0.000 1.116 242 M CA -0.534 54.755 55.300 -0.018 0.000 1.022 242 M CB 1.388 33.968 32.600 -0.035 0.000 1.599 242 M HN 0.713 nan 8.290 nan 0.000 0.449 243 A N 3.702 126.517 122.820 -0.008 0.000 2.450 243 A HA 0.213 4.533 4.320 -0.000 0.000 0.255 243 A C -0.159 177.418 177.584 -0.012 0.000 1.096 243 A CA -0.122 51.915 52.037 0.001 0.000 0.778 243 A CB 0.251 19.260 19.000 0.015 0.000 1.031 243 A HN 0.967 nan 8.150 nan 0.000 0.494 244 D N 0.862 121.254 120.400 -0.013 0.000 3.074 244 D HA 0.029 4.669 4.640 -0.000 0.000 0.227 244 D C 1.318 177.619 176.300 0.002 0.000 1.553 244 D CA 0.537 54.518 54.000 -0.032 0.000 1.347 244 D CB -0.236 40.531 40.800 -0.055 0.000 1.021 244 D HN 0.479 nan 8.370 nan 0.000 0.260 245 E N 0.121 120.342 120.200 0.034 0.000 2.338 245 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 245 E C 1.838 178.590 176.600 0.254 0.000 1.007 245 E CA 1.088 57.593 56.400 0.176 0.000 0.849 245 E CB -0.024 29.745 29.700 0.116 0.000 0.774 245 E HN 0.306 nan 8.360 nan 0.000 0.506 246 S N -0.684 115.090 115.700 0.125 0.000 2.522 246 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 246 S C 0.798 175.487 174.600 0.149 0.000 0.986 246 S CA -0.059 58.204 58.200 0.105 0.000 0.929 246 S CB 0.315 63.551 63.200 0.060 0.000 0.769 246 S HN -0.028 nan 8.310 nan 0.000 0.529 247 V N 2.453 122.473 119.914 0.177 0.000 2.305 247 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 247 V C -0.271 175.950 176.094 0.212 0.000 1.020 247 V CA -0.600 61.802 62.300 0.169 0.000 0.811 247 V CB 0.396 32.270 31.823 0.084 0.000 1.031 247 V HN 0.207 nan 8.190 nan 0.000 0.439 248 F N 1.625 121.572 119.950 -0.006 0.000 2.243 248 F HA 0.117 4.644 4.527 0.000 0.000 0.287 248 F C 1.763 177.557 175.800 -0.009 0.000 1.067 248 F CA 0.893 58.886 58.000 -0.013 0.000 1.304 248 F CB -0.095 38.894 39.000 -0.018 0.000 1.087 248 F HN 0.507 nan 8.300 nan 0.000 0.513 249 T N -2.594 112.084 114.554 0.207 0.000 2.952 249 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 249 T C -2.038 172.719 174.700 0.095 0.000 1.024 249 T CA -2.031 60.138 62.100 0.116 0.000 1.029 249 T CB 1.838 70.756 68.868 0.084 0.000 1.094 249 T HN -0.267 nan 8.240 nan 0.000 0.515 250 P HA -0.057 nan 4.420 nan 0.000 0.216 250 P C 1.638 179.007 177.300 0.116 0.000 1.150 250 P CA 0.760 63.916 63.100 0.094 0.000 0.837 250 P CB 0.069 31.815 31.700 0.077 0.000 0.786 251 R N 0.249 120.795 120.500 0.076 0.000 2.081 251 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 251 R C 2.253 178.629 176.300 0.127 0.000 1.131 251 R CA 1.728 57.868 56.100 0.067 0.000 0.960 251 R CB -1.055 29.252 30.300 0.012 0.000 0.856 251 R HN 0.168 nan 8.270 nan 0.000 0.436 252 Q N -0.591 119.272 119.800 0.106 0.000 2.079 252 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 252 Q C 2.142 178.216 176.000 0.124 0.000 0.974 252 Q CA 1.576 57.444 55.803 0.108 0.000 0.840 252 Q CB -0.160 28.639 28.738 0.100 0.000 0.898 252 Q HN 0.505 nan 8.270 nan 0.000 0.430 253 A N 0.494 123.391 122.820 0.130 0.000 1.902 253 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 253 A C 1.857 179.520 177.584 0.132 0.000 1.181 253 A CA 1.196 53.300 52.037 0.112 0.000 0.623 253 A CB -0.866 18.196 19.000 0.104 0.000 0.818 253 A HN 0.474 nan 8.150 nan 0.000 0.443 254 F N 0.650 120.617 119.950 0.029 0.000 2.126 254 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 254 F C 2.252 178.065 175.800 0.021 0.000 1.096 254 F CA 2.273 60.288 58.000 0.024 0.000 1.255 254 F CB -0.099 38.915 39.000 0.025 0.000 0.997 254 F HN 0.382 nan 8.300 nan 0.000 0.479 255 E N -0.141 120.212 120.200 0.255 0.000 2.072 255 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 255 E C 2.082 178.705 176.600 0.038 0.000 0.985 255 E CA 1.557 58.045 56.400 0.146 0.000 0.801 255 E CB -0.428 29.358 29.700 0.144 0.000 0.750 255 E HN 0.260 nan 8.360 nan 0.000 0.452 256 V N 0.703 120.640 119.914 0.039 0.000 2.343 256 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 256 V C 2.370 178.447 176.094 -0.028 0.000 1.051 256 V CA 1.718 64.026 62.300 0.013 0.000 1.036 256 V CB -0.427 31.412 31.823 0.028 0.000 0.654 256 V HN 0.331 nan 8.190 nan 0.000 0.451 257 L N -0.248 120.936 121.223 -0.064 0.000 2.056 257 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 257 L C 2.659 179.435 176.870 -0.157 0.000 1.078 257 L CA 1.943 56.716 54.840 -0.111 0.000 0.749 257 L CB -0.685 41.289 42.059 -0.142 0.000 0.901 257 L HN 0.433 nan 8.230 nan 0.000 0.433 258 Q N 0.401 120.063 119.800 -0.229 0.000 2.050 258 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 258 Q C 1.990 177.932 176.000 -0.098 0.000 0.980 258 Q CA 2.479 58.153 55.803 -0.215 0.000 0.840 258 Q CB -0.159 28.437 28.738 -0.236 0.000 0.898 258 Q HN 0.573 nan 8.270 nan 0.000 0.424 259 T N -2.273 112.246 114.554 -0.057 0.000 3.085 259 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 259 T C 0.297 174.983 174.700 -0.024 0.000 1.127 259 T CA 0.319 62.404 62.100 -0.025 0.000 1.103 259 T CB -0.190 68.677 68.868 -0.002 0.000 0.921 259 T HN 0.441 nan 8.240 nan 0.000 0.510 260 R N 0.620 121.099 120.500 -0.036 0.000 3.264 260 R HA -0.134 4.206 4.340 -0.000 0.000 0.251 260 R C 0.617 176.911 176.300 -0.011 0.000 0.971 260 R CA 0.484 56.568 56.100 -0.027 0.000 0.658 260 R CB -2.457 27.828 30.300 -0.026 0.000 1.095 260 R HN 0.397 nan 8.270 nan 0.000 0.443 261 S N -0.753 114.945 115.700 -0.004 0.000 2.562 261 S HA 0.268 4.738 4.470 -0.000 0.000 0.221 261 S C 0.672 175.279 174.600 0.012 0.000 0.975 261 S CA 0.542 58.747 58.200 0.009 0.000 0.918 261 S CB 0.656 63.866 63.200 0.017 0.000 0.772 261 S HN 0.674 nan 8.310 nan 0.000 0.531 262 A N 0.248 123.071 122.820 0.004 0.000 2.610 262 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 262 A C -0.684 176.898 177.584 -0.004 0.000 1.086 262 A CA -0.608 51.432 52.037 0.005 0.000 0.677 262 A CB 0.499 19.503 19.000 0.007 0.000 1.278 262 A HN 0.064 nan 8.150 nan 0.000 0.414 263 D N -0.306 120.091 120.400 -0.005 0.000 2.338 263 D HA 0.229 4.869 4.640 -0.000 0.000 0.208 263 D C 0.247 176.535 176.300 -0.019 0.000 0.997 263 D CA 0.997 54.990 54.000 -0.011 0.000 0.880 263 D CB 0.465 41.261 40.800 -0.008 0.000 0.980 263 D HN 0.393 nan 8.370 nan 0.000 0.509 264 L N 0.233 121.445 121.223 -0.020 0.000 2.277 264 L HA 0.543 4.883 4.340 -0.000 0.000 0.254 264 L C -0.818 176.037 176.870 -0.026 0.000 1.044 264 L CA -0.903 53.919 54.840 -0.030 0.000 0.842 264 L CB 2.847 44.882 42.059 -0.040 0.000 1.422 264 L HN -0.281 nan 8.230 nan 0.000 0.422 265 I N 0.774 121.325 120.570 -0.032 0.000 2.619 265 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 265 I C -0.966 175.127 176.117 -0.041 0.000 1.100 265 I CA -0.606 60.679 61.300 -0.024 0.000 1.043 265 I CB 2.220 40.217 38.000 -0.005 0.000 1.239 265 I HN 0.493 nan 8.210 nan 0.000 0.420 266 N N 6.982 125.655 118.700 -0.045 0.000 2.422 266 N HA 0.485 5.225 4.740 -0.000 0.000 0.266 266 N C -1.254 174.225 175.510 -0.052 0.000 1.007 266 N CA -0.209 52.804 53.050 -0.062 0.000 0.941 266 N CB 1.088 39.530 38.487 -0.075 0.000 1.115 266 N HN 0.494 nan 8.380 nan 0.000 0.492 267 I N 2.859 123.414 120.570 -0.026 0.000 2.377 267 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 267 I C 0.087 176.190 176.117 -0.023 0.000 0.987 267 I CA -0.616 60.678 61.300 -0.011 0.000 1.185 267 I CB 1.368 39.417 38.000 0.083 0.000 1.341 267 I HN 0.239 nan 8.210 nan 0.000 0.455 268 K N 5.565 125.911 120.400 -0.091 0.000 2.426 268 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 268 K C 0.395 176.922 176.600 -0.122 0.000 0.941 268 K CA -0.816 55.420 56.287 -0.085 0.000 0.808 268 K CB 2.800 35.220 32.500 -0.134 0.000 1.265 268 K HN 0.485 nan 8.250 nan 0.000 0.432 269 L N 1.166 122.332 121.223 -0.095 0.000 2.046 269 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 269 L C 2.034 178.845 176.870 -0.099 0.000 1.077 269 L CA 1.178 55.944 54.840 -0.122 0.000 0.747 269 L CB -0.342 41.659 42.059 -0.098 0.000 0.896 269 L HN 0.721 nan 8.230 nan 0.000 0.432 270 M N 0.172 119.718 119.600 -0.089 0.000 2.082 270 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 270 M C 2.219 178.462 176.300 -0.095 0.000 1.069 270 M CA 1.793 57.047 55.300 -0.075 0.000 1.102 270 M CB -0.983 31.572 32.600 -0.075 0.000 1.336 270 M HN 0.179 nan 8.290 nan 0.000 0.404 271 K N -0.383 119.880 120.400 -0.229 0.000 2.025 271 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 271 K C 1.718 178.276 176.600 -0.070 0.000 1.049 271 K CA 1.458 57.511 56.287 -0.390 0.000 0.933 271 K CB -0.237 31.755 32.500 -0.848 0.000 0.714 271 K HN 0.308 nan 8.250 nan 0.000 0.438 272 A N 0.383 123.149 122.820 -0.090 0.000 2.259 272 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 272 A C 1.270 178.843 177.584 -0.019 0.000 1.201 272 A CA 0.745 52.762 52.037 -0.034 0.000 0.824 272 A CB -0.436 18.513 19.000 -0.086 0.000 0.838 272 A HN 0.461 nan 8.150 nan 0.000 0.485 273 G N -2.495 106.299 108.800 -0.009 0.000 2.168 273 G HA2 0.177 4.137 3.960 -0.000 0.000 0.263 273 G HA3 0.177 4.137 3.960 -0.000 0.000 0.263 273 G C 1.288 176.180 174.900 -0.014 0.000 0.977 273 G CA 0.765 45.864 45.100 -0.001 0.000 0.659 273 G HN 2.353 nan 8.290 nan 0.000 0.533 274 G N -1.418 107.349 108.800 -0.055 0.000 2.270 274 G HA2 0.183 4.143 3.960 -0.000 0.000 0.268 274 G HA3 0.183 4.143 3.960 -0.000 0.000 0.268 274 G C 0.632 175.421 174.900 -0.185 0.000 1.312 274 G CA -0.016 45.041 45.100 -0.073 0.000 1.050 274 G HN 0.758 nan 8.290 nan 0.000 0.474 275 I N 1.488 121.923 120.570 -0.225 0.000 2.406 275 I HA -0.045 4.125 4.170 -0.000 0.000 0.249 275 I C 3.107 179.008 176.117 -0.360 0.000 1.122 275 I CA 2.025 63.029 61.300 -0.493 0.000 1.431 275 I CB -0.209 37.319 38.000 -0.786 0.000 1.087 275 I HN 0.640 nan 8.210 nan 0.000 0.424 276 S N 0.990 116.643 115.700 -0.077 0.000 2.370 276 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 276 S C 2.163 176.762 174.600 -0.001 0.000 1.033 276 S CA 1.336 59.570 58.200 0.057 0.000 1.011 276 S CB -1.280 62.031 63.200 0.185 0.000 0.852 276 S HN 0.454 nan 8.310 nan 0.000 0.457 277 G N 1.483 110.264 108.800 -0.032 0.000 2.404 277 G HA2 0.131 4.091 3.960 -0.000 0.000 0.215 277 G HA3 0.131 4.091 3.960 -0.000 0.000 0.215 277 G C 1.773 176.625 174.900 -0.080 0.000 1.174 277 G CA 0.903 45.986 45.100 -0.028 0.000 0.780 277 G HN 0.829 nan 8.290 nan 0.000 0.537 278 A N 0.913 123.593 122.820 -0.233 0.000 1.903 278 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 278 A C 2.170 179.680 177.584 -0.124 0.000 1.191 278 A CA 2.312 54.129 52.037 -0.368 0.000 0.638 278 A CB -0.606 17.806 19.000 -0.980 0.000 0.823 278 A HN 0.515 nan 8.150 nan 0.000 0.451 279 E N -0.395 119.749 120.200 -0.093 0.000 2.072 279 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 279 E C 1.986 178.690 176.600 0.173 0.000 0.985 279 E CA 1.403 57.969 56.400 0.277 0.000 0.801 279 E CB -0.103 29.732 29.700 0.226 0.000 0.750 279 E HN 0.647 nan 8.360 nan 0.000 0.452 280 K N 0.064 120.522 120.400 0.096 0.000 2.148 280 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 280 K C 2.106 178.765 176.600 0.099 0.000 1.050 280 K CA 1.087 57.429 56.287 0.092 0.000 0.942 280 K CB -0.012 32.533 32.500 0.075 0.000 0.724 280 K HN 0.198 nan 8.250 nan 0.000 0.446 281 I N 1.597 122.222 120.570 0.091 0.000 2.163 281 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 281 I C 2.456 178.633 176.117 0.099 0.000 1.081 281 I CA 1.081 62.436 61.300 0.091 0.000 1.353 281 I CB -0.390 37.652 38.000 0.070 0.000 1.054 281 I HN 0.303 nan 8.210 nan 0.000 0.407 282 N N 1.554 120.336 118.700 0.138 0.000 2.149 282 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 282 N C 1.891 177.445 175.510 0.074 0.000 1.019 282 N CA 1.773 54.893 53.050 0.117 0.000 0.857 282 N CB 0.054 38.650 38.487 0.181 0.000 0.997 282 N HN 0.362 nan 8.380 nan 0.000 0.426 283 A N 1.127 124.002 122.820 0.091 0.000 1.930 283 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 283 A C 2.388 180.008 177.584 0.060 0.000 1.175 283 A CA 0.960 53.038 52.037 0.068 0.000 0.627 283 A CB -0.465 18.583 19.000 0.081 0.000 0.815 283 A HN 0.378 nan 8.150 nan 0.000 0.443 284 M N -0.736 118.910 119.600 0.077 0.000 2.099 284 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 284 M C 2.561 178.881 176.300 0.033 0.000 1.067 284 M CA 1.453 56.800 55.300 0.077 0.000 1.124 284 M CB -0.342 32.329 32.600 0.118 0.000 1.353 284 M HN 0.496 nan 8.290 nan 0.000 0.410 285 A N -0.049 122.788 122.820 0.028 0.000 1.865 285 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 285 A C 1.906 179.484 177.584 -0.010 0.000 1.191 285 A CA 2.190 54.228 52.037 0.002 0.000 0.623 285 A CB -1.072 17.932 19.000 0.006 0.000 0.826 285 A HN 0.604 nan 8.150 nan 0.000 0.444 286 E N -0.315 119.881 120.200 -0.006 0.000 2.086 286 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 286 E C 2.061 178.654 176.600 -0.012 0.000 1.012 286 E CA 1.350 57.740 56.400 -0.017 0.000 0.812 286 E CB -0.278 29.412 29.700 -0.016 0.000 0.743 286 E HN 0.565 nan 8.360 nan 0.000 0.453 287 A N -0.241 122.579 122.820 0.000 0.000 2.121 287 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 287 A C 2.092 179.667 177.584 -0.016 0.000 1.154 287 A CA 1.155 53.193 52.037 0.000 0.000 0.679 287 A CB -0.269 18.742 19.000 0.018 0.000 0.795 287 A HN 0.467 nan 8.150 nan 0.000 0.458 288 C N -1.479 117.805 119.300 -0.027 0.000 2.906 288 C HA 0.493 4.953 4.460 -0.000 0.000 0.274 288 C C 1.778 176.747 174.990 -0.035 0.000 1.257 288 C CA 0.054 59.047 59.018 -0.042 0.000 1.695 288 C CB -0.918 26.783 27.740 -0.065 0.000 1.958 288 C HN 1.055 nan 8.230 nan 0.000 0.619 289 G N 1.038 109.821 108.800 -0.028 0.000 2.149 289 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 289 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 289 G C -0.214 174.669 174.900 -0.029 0.000 1.018 289 G CA 0.325 45.409 45.100 -0.027 0.000 0.728 289 G HN 0.415 nan 8.290 nan 0.000 0.508 290 V N 0.323 120.218 119.914 -0.031 0.000 2.487 290 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 290 V C 0.453 176.523 176.094 -0.039 0.000 1.028 290 V CA -0.954 61.326 62.300 -0.033 0.000 0.860 290 V CB 1.774 33.579 31.823 -0.030 0.000 0.991 290 V HN 0.411 nan 8.190 nan 0.000 0.427 291 E N 2.068 122.240 120.200 -0.048 0.000 2.349 291 E HA 0.462 4.812 4.350 -0.000 0.000 0.262 291 E C -0.930 175.628 176.600 -0.070 0.000 1.088 291 E CA -0.345 56.015 56.400 -0.066 0.000 0.899 291 E CB 1.346 30.999 29.700 -0.077 0.000 1.044 291 E HN 0.673 nan 8.360 nan 0.000 0.420 292 C N 1.671 120.918 119.300 -0.089 0.000 2.614 292 C HA 0.503 4.963 4.460 -0.000 0.000 0.320 292 C C -0.165 174.729 174.990 -0.160 0.000 1.200 292 C CA -0.715 58.251 59.018 -0.086 0.000 1.700 292 C CB 1.027 28.748 27.740 -0.031 0.000 2.275 292 C HN 0.746 nan 8.230 nan 0.000 0.492 293 M N 2.011 121.517 119.600 -0.158 0.000 2.363 293 M HA 0.666 5.146 4.480 -0.000 0.000 0.343 293 M C -1.318 174.891 176.300 -0.151 0.000 1.165 293 M CA -0.170 54.985 55.300 -0.241 0.000 1.046 293 M CB 1.065 33.533 32.600 -0.220 0.000 1.648 293 M HN 0.506 nan 8.290 nan 0.000 0.452 294 V N 4.704 124.521 119.914 -0.161 0.000 2.370 294 V HA 0.728 4.848 4.120 -0.000 0.000 0.283 294 V C 0.498 176.475 176.094 -0.195 0.000 1.023 294 V CA -0.344 61.966 62.300 0.016 0.000 0.857 294 V CB 0.685 32.718 31.823 0.349 0.000 0.985 294 V HN 1.059 nan 8.190 nan 0.000 0.443 295 G N 3.269 112.013 108.800 -0.094 0.000 3.122 295 G HA2 0.870 4.830 3.960 -0.000 0.000 0.180 295 G HA3 0.870 4.830 3.960 -0.000 0.000 0.180 295 G C -0.369 174.593 174.900 0.103 0.000 1.279 295 G CA 0.154 45.174 45.100 -0.134 0.000 0.987 295 G HN 1.000 nan 8.290 nan 0.000 0.589 296 S N -2.004 113.724 115.700 0.047 0.000 2.672 296 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 296 S C -0.512 174.061 174.600 -0.045 0.000 1.171 296 S CA -0.764 57.461 58.200 0.042 0.000 0.817 296 S CB 1.270 64.538 63.200 0.114 0.000 1.150 296 S HN 0.446 nan 8.310 nan 0.000 0.478 297 M N 0.783 120.345 119.600 -0.065 0.000 2.116 297 M HA 0.490 4.970 4.480 -0.000 0.000 0.235 297 M C 0.148 176.345 176.300 -0.170 0.000 1.193 297 M CA -0.955 54.279 55.300 -0.109 0.000 0.959 297 M CB -0.532 32.020 32.600 -0.080 0.000 1.313 297 M HN 0.635 nan 8.290 nan 0.000 0.530 298 I N 1.900 122.330 120.570 -0.234 0.000 2.460 298 I HA 0.082 4.252 4.170 -0.000 0.000 0.297 298 I C 0.045 176.085 176.117 -0.129 0.000 1.139 298 I CA 0.493 61.632 61.300 -0.269 0.000 1.340 298 I CB -1.522 36.287 38.000 -0.319 0.000 1.444 298 I HN 0.528 nan 8.210 nan 0.000 0.557 299 E N 3.080 123.224 120.200 -0.093 0.000 2.336 299 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 299 E C 0.106 176.705 176.600 -0.002 0.000 0.906 299 E CA -0.769 55.614 56.400 -0.029 0.000 0.781 299 E CB 1.971 31.660 29.700 -0.018 0.000 1.261 299 E HN 0.579 nan 8.360 nan 0.000 0.436 300 T N -1.582 113.004 114.554 0.053 0.000 2.698 300 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 300 T C 1.160 175.908 174.700 0.080 0.000 1.007 300 T CA -0.355 61.809 62.100 0.107 0.000 0.980 300 T CB 0.806 69.836 68.868 0.270 0.000 1.036 300 T HN 0.563 nan 8.240 nan 0.000 0.526 301 K N -0.570 119.905 120.400 0.126 0.000 2.160 301 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 301 K C 2.061 178.608 176.600 -0.087 0.000 1.047 301 K CA 1.337 57.675 56.287 0.085 0.000 0.930 301 K CB -0.464 32.130 32.500 0.157 0.000 0.720 301 K HN 0.543 nan 8.250 nan 0.000 0.450 302 L N 0.400 121.470 121.223 -0.255 0.000 2.012 302 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 302 L C 2.092 178.812 176.870 -0.250 0.000 1.073 302 L CA 2.445 56.996 54.840 -0.481 0.000 0.748 302 L CB -1.082 40.377 42.059 -1.001 0.000 0.891 302 L HN 0.218 nan 8.230 nan 0.000 0.431 303 G N -0.665 108.045 108.800 -0.151 0.000 2.448 303 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 303 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 303 G C 1.395 176.234 174.900 -0.102 0.000 1.135 303 G CA 0.697 45.742 45.100 -0.092 0.000 0.784 303 G HN 0.372 nan 8.290 nan 0.000 0.543 304 I N 1.483 121.985 120.570 -0.113 0.000 2.617 304 I HA -0.015 4.155 4.170 -0.000 0.000 0.256 304 I C 2.746 178.659 176.117 -0.341 0.000 1.167 304 I CA 0.802 61.973 61.300 -0.214 0.000 1.469 304 I CB -1.127 36.822 38.000 -0.085 0.000 1.098 304 I HN 0.032 nan 8.210 nan 0.000 0.436 305 T N 1.055 115.479 114.554 -0.217 0.000 2.737 305 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 305 T C 2.076 176.710 174.700 -0.110 0.000 1.038 305 T CA 1.478 63.480 62.100 -0.163 0.000 1.144 305 T CB -0.208 68.556 68.868 -0.173 0.000 0.866 305 T HN 0.400 nan 8.240 nan 0.000 0.434 306 A N 1.480 124.217 122.820 -0.138 0.000 1.877 306 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 306 A C 2.625 180.207 177.584 -0.004 0.000 1.186 306 A CA 1.922 53.912 52.037 -0.078 0.000 0.620 306 A CB -1.136 17.822 19.000 -0.071 0.000 0.822 306 A HN 0.501 nan 8.150 nan 0.000 0.443 307 A N -0.223 122.557 122.820 -0.067 0.000 1.902 307 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 307 A C 2.507 180.089 177.584 -0.003 0.000 1.181 307 A CA 2.094 54.148 52.037 0.029 0.000 0.623 307 A CB -1.023 18.022 19.000 0.075 0.000 0.818 307 A HN 1.080 nan 8.150 nan 0.000 0.443 308 A N -1.300 121.269 122.820 -0.418 0.000 1.933 308 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 308 A C 2.047 179.587 177.584 -0.073 0.000 1.175 308 A CA 1.524 53.336 52.037 -0.376 0.000 0.628 308 A CB -0.947 17.714 19.000 -0.565 0.000 0.814 308 A HN 0.718 nan 8.150 nan 0.000 0.444 309 H N -2.508 116.513 119.070 -0.081 0.000 2.357 309 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 309 H C 2.000 177.412 175.328 0.141 0.000 1.082 309 H CA 1.833 57.909 56.048 0.048 0.000 1.342 309 H CB -0.217 29.595 29.762 0.083 0.000 1.389 309 H HN 0.630 nan 8.280 nan 0.000 0.511 310 F N 1.571 121.605 119.950 0.140 0.000 2.113 310 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 310 F C 2.575 178.461 175.800 0.144 0.000 1.103 310 F CA 1.249 59.306 58.000 0.095 0.000 1.248 310 F CB -0.484 38.532 39.000 0.028 0.000 0.999 310 F HN 0.033 nan 8.300 nan 0.000 0.475 311 A N 0.639 123.479 122.820 0.033 0.000 1.902 311 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 311 A C 2.387 180.029 177.584 0.096 0.000 1.181 311 A CA 1.710 53.793 52.037 0.077 0.000 0.623 311 A CB -1.607 17.743 19.000 0.582 0.000 0.818 311 A HN 0.540 nan 8.150 nan 0.000 0.443 312 A N 0.202 123.052 122.820 0.050 0.000 2.019 312 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 312 A C 2.403 180.060 177.584 0.123 0.000 1.164 312 A CA 2.068 54.114 52.037 0.015 0.000 0.644 312 A CB -0.760 18.122 19.000 -0.196 0.000 0.805 312 A HN 0.994 nan 8.150 nan 0.000 0.449 313 S N -0.933 114.806 115.700 0.066 0.000 2.461 313 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 313 S C 0.643 175.260 174.600 0.027 0.000 1.005 313 S CA 0.213 58.464 58.200 0.085 0.000 0.942 313 S CB 0.023 63.260 63.200 0.061 0.000 0.776 313 S HN 0.315 nan 8.310 nan 0.000 0.514 314 K N 1.378 121.723 120.400 -0.091 0.000 2.244 314 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 314 K C 0.555 177.012 176.600 -0.239 0.000 0.951 314 K CA -0.759 55.431 56.287 -0.162 0.000 0.826 314 K CB 1.399 33.743 32.500 -0.259 0.000 1.108 314 K HN -0.005 nan 8.250 nan 0.000 0.433 315 R N 1.844 122.046 120.500 -0.497 0.000 2.091 315 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 315 R C 0.963 177.020 176.300 -0.404 0.000 1.136 315 R CA 1.831 57.392 56.100 -0.899 0.000 0.959 315 R CB 0.029 29.754 30.300 -0.958 0.000 0.856 315 R HN 0.637 nan 8.270 nan 0.000 0.437 316 N N 0.089 118.636 118.700 -0.255 0.000 2.461 316 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 316 N C -0.146 175.279 175.510 -0.141 0.000 1.134 316 N CA 0.138 53.092 53.050 -0.160 0.000 0.878 316 N CB 0.130 38.550 38.487 -0.111 0.000 0.972 316 N HN 0.146 nan 8.380 nan 0.000 0.456 317 I N 0.744 121.222 120.570 -0.153 0.000 2.301 317 I HA 0.100 4.270 4.170 -0.000 0.000 0.292 317 I C 0.796 176.780 176.117 -0.221 0.000 1.046 317 I CA -0.142 61.052 61.300 -0.176 0.000 1.282 317 I CB 1.280 39.192 38.000 -0.146 0.000 1.409 317 I HN 0.162 nan 8.210 nan 0.000 0.484 318 T N 2.024 116.368 114.554 -0.349 0.000 2.975 318 T HA 0.323 4.673 4.350 -0.000 0.000 0.261 318 T C 0.794 175.142 174.700 -0.587 0.000 0.984 318 T CA -0.303 61.612 62.100 -0.308 0.000 0.911 318 T CB 0.304 69.096 68.868 -0.128 0.000 1.127 318 T HN 0.364 nan 8.240 nan 0.000 0.514 319 R N 0.182 120.189 120.500 -0.821 0.000 2.778 319 R HA 0.739 5.079 4.340 -0.000 0.000 0.277 319 R C -1.647 173.921 176.300 -1.219 0.000 0.977 319 R CA -0.778 54.863 56.100 -0.765 0.000 0.950 319 R CB 1.465 31.559 30.300 -0.343 0.000 1.165 319 R HN 0.174 nan 8.270 nan 0.000 0.474 320 F N -0.177 119.672 119.950 -0.169 0.000 2.569 320 F HA 0.255 4.782 4.527 0.000 0.000 0.312 320 F C -0.354 175.155 175.800 -0.486 0.000 1.109 320 F CA -0.953 56.808 58.000 -0.399 0.000 0.919 320 F CB 2.074 40.955 39.000 -0.198 0.000 1.211 320 F HN 0.379 nan 8.300 nan 0.000 0.446 321 D N 2.619 122.579 120.400 -0.734 0.000 2.552 321 D HA 0.325 4.965 4.640 -0.000 0.000 0.285 321 D C -1.121 174.925 176.300 -0.422 0.000 1.206 321 D CA -0.042 53.701 54.000 -0.429 0.000 0.826 321 D CB -0.062 40.572 40.800 -0.277 0.000 1.179 321 D HN 0.432 nan 8.370 nan 0.000 0.508 322 F N 1.023 121.020 119.950 0.078 0.000 2.879 322 F HA 0.184 4.711 4.527 0.000 0.000 0.354 322 F C 1.034 176.879 175.800 0.074 0.000 1.291 322 F CA -0.663 57.384 58.000 0.078 0.000 1.238 322 F CB 0.769 39.838 39.000 0.115 0.000 1.005 322 F HN 0.082 nan 8.300 nan 0.000 0.508 323 D N -0.003 120.400 120.400 0.005 0.000 2.349 323 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 323 D C 1.883 177.971 176.300 -0.353 0.000 1.016 323 D CA 0.527 54.339 54.000 -0.314 0.000 0.870 323 D CB -0.132 40.170 40.800 -0.830 0.000 0.917 323 D HN 0.261 nan 8.370 nan 0.000 0.524 324 A N 1.777 124.481 122.820 -0.193 0.000 1.883 324 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 324 A C 0.008 177.488 177.584 -0.173 0.000 1.186 324 A CA 1.245 53.144 52.037 -0.231 0.000 0.624 324 A CB -1.506 17.381 19.000 -0.189 0.000 0.822 324 A HN 0.243 nan 8.150 nan 0.000 0.444 325 P HA -0.091 nan 4.420 nan 0.000 0.222 325 P C 1.111 178.307 177.300 -0.174 0.000 1.147 325 P CA 0.760 63.808 63.100 -0.086 0.000 0.790 325 P CB -0.095 31.611 31.700 0.011 0.000 0.780 326 L N -2.379 118.684 121.223 -0.266 0.000 2.418 326 L HA 0.059 4.399 4.340 -0.000 0.000 0.218 326 L C 2.138 178.977 176.870 -0.051 0.000 1.125 326 L CA 0.802 55.523 54.840 -0.198 0.000 0.835 326 L CB -0.665 41.294 42.059 -0.166 0.000 0.953 326 L HN 0.014 nan 8.230 nan 0.000 0.454 327 M N -0.343 119.204 119.600 -0.089 0.000 2.492 327 M HA 0.031 4.511 4.480 -0.000 0.000 0.262 327 M C 0.534 176.837 176.300 0.006 0.000 1.090 327 M CA 0.791 56.086 55.300 -0.009 0.000 1.110 327 M CB 0.076 32.640 32.600 -0.060 0.000 1.407 327 M HN 0.112 nan 8.290 nan 0.000 0.470 328 L N 0.166 121.376 121.223 -0.023 0.000 2.395 328 L HA 0.151 4.491 4.340 -0.000 0.000 0.269 328 L C 1.370 178.244 176.870 0.007 0.000 1.133 328 L CA -0.309 54.528 54.840 -0.005 0.000 0.812 328 L CB 0.576 42.627 42.059 -0.013 0.000 1.125 328 L HN 0.048 nan 8.230 nan 0.000 0.452 329 K N 0.515 120.925 120.400 0.016 0.000 2.032 329 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 329 K C 0.283 176.888 176.600 0.007 0.000 1.048 329 K CA 1.201 57.498 56.287 0.017 0.000 0.927 329 K CB 0.188 32.700 32.500 0.019 0.000 0.712 329 K HN 0.693 nan 8.250 nan 0.000 0.441 330 T N 0.073 114.627 114.554 0.000 0.000 2.908 330 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 330 T C -1.337 173.358 174.700 -0.008 0.000 1.034 330 T CA -0.836 61.260 62.100 -0.008 0.000 1.010 330 T CB 1.694 70.551 68.868 -0.019 0.000 1.068 330 T HN 0.011 nan 8.240 nan 0.000 0.481 331 D N 2.208 122.605 120.400 -0.005 0.000 2.428 331 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 331 D C 1.090 177.375 176.300 -0.024 0.000 1.123 331 D CA -0.767 53.241 54.000 0.014 0.000 0.869 331 D CB 0.745 41.566 40.800 0.035 0.000 1.032 331 D HN 0.337 nan 8.370 nan 0.000 0.506 332 V N 1.749 121.620 119.914 -0.072 0.000 3.620 332 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 332 V C -0.049 175.725 176.094 -0.533 0.000 1.288 332 V CA -0.052 62.087 62.300 -0.268 0.000 1.178 332 V CB -1.495 30.125 31.823 -0.338 0.000 0.986 332 V HN 0.231 nan 8.190 nan 0.000 0.431 333 F N 1.049 120.967 119.950 -0.054 0.000 2.540 333 F HA 0.574 5.101 4.527 -0.000 0.000 0.317 333 F C 0.152 175.890 175.800 -0.104 0.000 1.104 333 F CA -0.837 57.097 58.000 -0.110 0.000 0.913 333 F CB 1.778 40.697 39.000 -0.135 0.000 1.170 333 F HN 0.016 nan 8.300 nan 0.000 0.450 334 N N 1.505 120.236 118.700 0.052 0.000 2.473 334 N HA 0.658 5.398 4.740 -0.000 0.000 0.291 334 N C 0.127 175.617 175.510 -0.033 0.000 1.083 334 N CA 0.896 53.946 53.050 -0.000 0.000 0.951 334 N CB 1.304 39.775 38.487 -0.027 0.000 1.164 334 N HN 0.933 nan 8.380 nan 0.000 0.480 335 G N 1.001 109.783 108.800 -0.030 0.000 2.632 335 G HA2 0.353 4.313 3.960 -0.000 0.000 0.224 335 G HA3 0.353 4.313 3.960 -0.000 0.000 0.224 335 G C 0.261 175.127 174.900 -0.057 0.000 1.341 335 G CA -0.223 44.846 45.100 -0.053 0.000 0.880 335 G HN 1.718 nan 8.290 nan 0.000 0.566 336 G N -1.839 106.913 108.800 -0.080 0.000 2.698 336 G HA2 0.357 4.316 3.960 -0.000 0.000 0.225 336 G HA3 0.357 4.316 3.960 -0.000 0.000 0.225 336 G C 0.392 175.259 174.900 -0.056 0.000 1.345 336 G CA 0.716 45.765 45.100 -0.085 0.000 0.871 336 G HN 2.555 nan 8.290 nan 0.000 0.540 337 I N -1.247 119.272 120.570 -0.084 0.000 3.246 337 I HA 0.586 4.756 4.170 -0.000 0.000 0.280 337 I C 1.030 177.049 176.117 -0.162 0.000 1.239 337 I CA 0.454 61.657 61.300 -0.162 0.000 1.336 337 I CB 0.602 38.433 38.000 -0.282 0.000 1.383 337 I HN 1.177 nan 8.210 nan 0.000 0.617 338 T N 0.994 115.424 114.554 -0.205 0.000 2.824 338 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 338 T C -0.799 173.786 174.700 -0.192 0.000 0.993 338 T CA -0.548 61.479 62.100 -0.120 0.000 0.967 338 T CB 0.571 69.400 68.868 -0.064 0.000 0.960 338 T HN 0.469 nan 8.240 nan 0.000 0.441 339 Y N 1.540 121.836 120.300 -0.007 0.000 2.301 339 Y HA 0.566 5.116 4.550 -0.000 0.000 0.325 339 Y C 1.039 176.939 175.900 -0.001 0.000 1.203 339 Y CA -0.205 57.903 58.100 0.015 0.000 1.255 339 Y CB 1.749 40.249 38.460 0.066 0.000 1.232 339 Y HN 0.844 nan 8.280 nan 0.000 0.501 340 S N 2.437 118.218 115.700 0.135 0.000 2.446 340 S HA 0.531 5.001 4.470 -0.000 0.000 0.230 340 S C -0.045 174.551 174.600 -0.006 0.000 1.051 340 S CA 0.021 58.255 58.200 0.057 0.000 1.113 340 S CB -0.321 62.883 63.200 0.007 0.000 1.184 340 S HN 1.402 nan 8.310 nan 0.000 0.435 341 G N 4.119 112.902 108.800 -0.028 0.000 2.574 341 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 341 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 341 G C 1.123 175.781 174.900 -0.402 0.000 1.212 341 G CA 0.886 45.843 45.100 -0.238 0.000 0.979 341 G HN 2.024 nan 8.290 nan 0.000 0.557 342 S N -1.054 114.224 115.700 -0.704 0.000 2.515 342 S HA 0.213 4.683 4.470 -0.000 0.000 0.231 342 S C 1.104 175.669 174.600 -0.057 0.000 0.987 342 S CA 1.797 59.724 58.200 -0.455 0.000 0.936 342 S CB -0.096 62.880 63.200 -0.375 0.000 0.766 342 S HN 1.013 nan 8.310 nan 0.000 0.528 343 T N 2.928 117.433 114.554 -0.082 0.000 2.749 343 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 343 T C -0.247 174.396 174.700 -0.095 0.000 0.936 343 T CA -0.209 61.845 62.100 -0.076 0.000 1.060 343 T CB 0.439 69.253 68.868 -0.089 0.000 0.904 343 T HN 0.249 nan 8.240 nan 0.000 0.500 344 I N 3.243 123.712 120.570 -0.169 0.000 2.377 344 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 344 I C 0.232 176.175 176.117 -0.291 0.000 0.987 344 I CA -0.424 60.697 61.300 -0.299 0.000 1.185 344 I CB 1.564 39.346 38.000 -0.363 0.000 1.341 344 I HN 0.578 nan 8.210 nan 0.000 0.455 345 S N 6.784 122.312 115.700 -0.287 0.000 2.503 345 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 345 S C -0.484 173.919 174.600 -0.330 0.000 1.087 345 S CA -1.014 57.021 58.200 -0.276 0.000 1.042 345 S CB 1.835 64.922 63.200 -0.188 0.000 1.043 345 S HN 0.331 nan 8.310 nan 0.000 0.489 346 M N 4.096 123.433 119.600 -0.438 0.000 2.084 346 M HA 0.362 4.842 4.480 -0.000 0.000 0.351 346 M C -2.300 173.822 176.300 -0.298 0.000 1.240 346 M CA -2.706 52.245 55.300 -0.582 0.000 1.083 346 M CB -0.279 31.531 32.600 -1.318 0.000 1.593 346 M HN 0.436 nan 8.290 nan 0.000 0.463 347 P HA 0.213 nan 4.420 nan 0.000 0.274 347 P C 0.746 178.080 177.300 0.057 0.000 1.256 347 P CA -0.201 62.879 63.100 -0.033 0.000 0.795 347 P CB 0.630 32.325 31.700 -0.009 0.000 1.038 348 G N 0.114 108.945 108.800 0.051 0.000 2.985 348 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.209 348 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.209 348 G C 0.545 175.483 174.900 0.062 0.000 1.165 348 G CA -0.092 45.050 45.100 0.070 0.000 0.776 348 G HN 0.369 nan 8.290 nan 0.000 0.541 349 K N 1.073 121.511 120.400 0.064 0.000 2.295 349 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 349 K C -2.381 174.255 176.600 0.061 0.000 1.011 349 K CA -1.539 54.776 56.287 0.047 0.000 0.953 349 K CB 0.750 33.270 32.500 0.033 0.000 0.956 349 K HN -0.019 nan 8.250 nan 0.000 0.477 350 P HA -0.022 nan 4.420 nan 0.000 0.270 350 P C 0.423 177.735 177.300 0.020 0.000 1.223 350 P CA 0.299 63.404 63.100 0.008 0.000 0.785 350 P CB 0.558 32.245 31.700 -0.021 0.000 0.923 351 G N 0.629 109.432 108.800 0.006 0.000 2.566 351 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 351 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 351 G C 0.637 175.505 174.900 -0.053 0.000 1.225 351 G CA 0.237 45.339 45.100 0.003 0.000 0.966 351 G HN 0.491 nan 8.290 nan 0.000 0.560 352 L N 1.880 123.026 121.223 -0.128 0.000 2.509 352 L HA 0.376 4.716 4.340 -0.000 0.000 0.222 352 L C 2.354 179.118 176.870 -0.177 0.000 1.123 352 L CA 0.974 55.607 54.840 -0.344 0.000 0.856 352 L CB -0.345 41.554 42.059 -0.266 0.000 0.985 352 L HN 2.029 nan 8.230 nan 0.000 0.456 353 G N 0.884 109.644 108.800 -0.067 0.000 2.160 353 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 353 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 353 G C 0.242 175.074 174.900 -0.112 0.000 1.008 353 G CA -0.291 44.783 45.100 -0.042 0.000 0.724 353 G HN 0.176 nan 8.290 nan 0.000 0.514 354 I N 0.562 121.005 120.570 -0.212 0.000 2.396 354 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 354 I C 1.791 177.676 176.117 -0.386 0.000 1.056 354 I CA -0.352 60.691 61.300 -0.429 0.000 1.365 354 I CB 0.868 38.365 38.000 -0.838 0.000 1.407 354 I HN 0.008 nan 8.210 nan 0.000 0.509 355 I N 5.159 125.574 120.570 -0.258 0.000 2.339 355 I HA 0.129 4.299 4.170 -0.000 0.000 0.245 355 I C 1.311 177.360 176.117 -0.114 0.000 1.096 355 I CA 0.838 62.073 61.300 -0.108 0.000 1.408 355 I CB -0.079 37.893 38.000 -0.047 0.000 1.092 355 I HN 0.791 nan 8.210 nan 0.000 0.423 356 G N -0.890 107.751 108.800 -0.265 0.000 2.335 356 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 356 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 356 G C -1.544 173.276 174.900 -0.134 0.000 1.261 356 G CA -0.267 44.713 45.100 -0.200 0.000 0.871 356 G HN 0.253 nan 8.290 nan 0.000 0.491 357 A N -0.630 122.166 122.820 -0.041 0.000 2.366 357 A HA 0.825 5.145 4.320 -0.000 0.000 0.249 357 A C 1.022 178.518 177.584 -0.146 0.000 1.084 357 A CA 0.963 52.881 52.037 -0.197 0.000 0.794 357 A CB 0.142 19.073 19.000 -0.115 0.000 1.034 357 A HN 2.352 nan 8.150 nan 0.000 0.491 358 A N 0.096 122.796 122.820 -0.200 0.000 2.296 358 A HA 0.609 4.929 4.320 -0.000 0.000 0.264 358 A C -0.034 177.505 177.584 -0.074 0.000 1.097 358 A CA -0.238 51.730 52.037 -0.115 0.000 0.811 358 A CB -0.101 18.827 19.000 -0.120 0.000 1.072 358 A HN 0.844 nan 8.150 nan 0.000 0.495 359 L N 0.000 121.195 121.223 -0.046 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 359 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502