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 3ip1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRAVRLHAK WDPRPEFKLG PKDIEGKLTW LGSKVWRYPE VRVEEVPEPR DATA SEQUENCE IEKPTEIIIK VKACGICGSD VHXAQTDEEG YILYPGLTGF PVTLGHEFSG DATA SEQUENCE VVVEAGPEAI NRRTNKRFEI GEPVCAEEXL WCGHCRPCAE GFPNHCENLN DATA SEQUENCE ELGFNVDGAF AEYVKVDAKY AWSLRELEGV YEGDRLFLAG SLVEPTSVAY DATA SEQUENCE NAVIVRGGGI RPGDNVVILG GGPIGLAAVA ILKHAGASKV ILSEPSEVRR DATA SEQUENCE NLAKELGADH VIDPTKENFV EAVLDYTNGL GAKLFLEATG VPQLVWPQIE DATA SEQUENCE EVIWRARGIN ATVAIVARAD AKIPLTGEVF QVRRAQIVGS QGHSGHGTFP DATA SEQUENCE RVISLXASGX DXTKIISKTV SXEEIPEYIK RLQTDKSLVK VTXLNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 2.274 123.514 121.223 0.029 0.000 2.436 1 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 1 L C 0.772 177.663 176.870 0.036 0.000 1.168 1 L CA -0.419 54.454 54.840 0.055 0.000 0.815 1 L CB 0.485 42.590 42.059 0.077 0.000 1.109 1 L HN 0.654 nan 8.230 nan 0.000 0.462 2 R N 1.218 121.740 120.500 0.036 0.000 2.795 2 R HA 0.883 5.223 4.340 -0.000 0.000 0.275 2 R C -1.331 174.979 176.300 0.016 0.000 0.981 2 R CA -0.821 55.290 56.100 0.018 0.000 0.917 2 R CB 2.289 32.593 30.300 0.007 0.000 1.202 2 R HN 0.742 nan 8.270 nan 0.000 0.469 3 A N 1.036 123.863 122.820 0.010 0.000 2.612 3 A HA 0.481 4.801 4.320 -0.000 0.000 0.293 3 A C -1.308 176.280 177.584 0.007 0.000 1.075 3 A CA -0.637 51.407 52.037 0.012 0.000 0.680 3 A CB 1.718 20.723 19.000 0.007 0.000 1.279 3 A HN 0.346 nan 8.150 nan 0.000 0.411 4 V N 2.610 122.535 119.914 0.019 0.000 2.389 4 V HA 0.360 4.480 4.120 -0.000 0.000 0.264 4 V C 0.277 176.365 176.094 -0.009 0.000 1.049 4 V CA 0.066 62.358 62.300 -0.014 0.000 0.932 4 V CB 0.048 31.829 31.823 -0.069 0.000 1.011 4 V HN 0.767 nan 8.190 nan 0.000 0.475 5 R N 4.391 124.875 120.500 -0.027 0.000 2.637 5 R HA 0.656 4.996 4.340 -0.000 0.000 0.291 5 R C -1.006 175.226 176.300 -0.114 0.000 0.963 5 R CA -0.916 55.142 56.100 -0.070 0.000 0.901 5 R CB 2.608 32.882 30.300 -0.044 0.000 1.160 5 R HN 0.566 nan 8.270 nan 0.000 0.457 6 L N 3.193 124.253 121.223 -0.270 0.000 2.296 6 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 6 L C -0.650 175.862 176.870 -0.596 0.000 1.023 6 L CA -0.461 54.132 54.840 -0.412 0.000 0.812 6 L CB 0.700 42.389 42.059 -0.618 0.000 1.223 6 L HN 0.546 nan 8.230 nan 0.000 0.421 7 H N 4.015 122.880 119.070 -0.341 0.000 2.492 7 H HA 0.803 5.359 4.556 -0.000 0.000 0.345 7 H C -0.730 174.441 175.328 -0.262 0.000 1.136 7 H CA -0.587 55.312 56.048 -0.248 0.000 1.202 7 H CB 2.075 31.774 29.762 -0.104 0.000 1.524 7 H HN 0.759 nan 8.280 nan 0.000 0.506 8 A N 2.313 125.103 122.820 -0.050 0.000 2.593 8 A HA 0.384 4.704 4.320 -0.000 0.000 0.290 8 A C -0.954 176.861 177.584 0.386 0.000 1.126 8 A CA -0.889 51.216 52.037 0.114 0.000 0.695 8 A CB 2.029 21.065 19.000 0.060 0.000 1.290 8 A HN 0.615 nan 8.150 nan 0.000 0.414 9 K N 1.371 122.015 120.400 0.406 0.000 2.234 9 K HA 0.166 4.486 4.320 -0.000 0.000 0.282 9 K C -0.800 176.086 176.600 0.476 0.000 1.039 9 K CA -0.423 56.116 56.287 0.421 0.000 0.928 9 K CB 0.614 33.312 32.500 0.330 0.000 1.039 9 K HN 0.728 nan 8.250 nan 0.000 0.470 10 W N 6.517 127.966 121.300 0.250 0.000 2.581 10 W HA 0.073 4.733 4.660 -0.000 0.000 0.359 10 W C -0.913 175.561 176.519 -0.076 0.000 1.167 10 W CA 0.222 57.501 57.345 -0.110 0.000 1.517 10 W CB 0.156 29.521 29.460 -0.159 0.000 1.519 10 W HN 0.639 nan 8.180 nan 0.000 0.431 11 D N 7.740 127.978 120.400 -0.270 0.000 2.714 11 D HA 0.288 4.928 4.640 -0.000 0.000 0.264 11 D C -2.677 173.560 176.300 -0.105 0.000 1.231 11 D CA -1.663 52.278 54.000 -0.098 0.000 0.802 11 D CB 1.123 41.908 40.800 -0.023 0.000 1.319 11 D HN -0.016 nan 8.370 nan 0.000 0.528 12 P HA 0.210 nan 4.420 nan 0.000 0.275 12 P C 0.152 177.401 177.300 -0.084 0.000 1.228 12 P CA -0.330 62.569 63.100 -0.336 0.000 0.786 12 P CB 0.710 32.093 31.700 -0.527 0.000 0.927 13 R N 3.733 124.082 120.500 -0.251 0.000 2.758 13 R HA -0.022 4.318 4.340 -0.000 0.000 0.263 13 R C -1.382 174.888 176.300 -0.050 0.000 1.010 13 R CA -0.723 55.232 56.100 -0.243 0.000 1.114 13 R CB -0.689 29.345 30.300 -0.443 0.000 0.985 13 R HN 0.427 nan 8.270 nan 0.000 0.439 14 P HA -0.232 nan 4.420 nan 0.000 0.216 14 P C 0.927 178.240 177.300 0.021 0.000 1.150 14 P CA 1.319 64.429 63.100 0.016 0.000 0.843 14 P CB 0.045 31.747 31.700 0.005 0.000 0.787 15 E N -0.360 119.838 120.200 -0.002 0.000 2.265 15 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 15 E C 0.588 177.199 176.600 0.019 0.000 0.996 15 E CA 0.292 56.689 56.400 -0.005 0.000 0.832 15 E CB -1.061 28.622 29.700 -0.028 0.000 0.756 15 E HN 0.252 nan 8.360 nan 0.000 0.491 16 F N 2.527 122.420 119.950 -0.096 0.000 2.538 16 F HA 0.227 4.754 4.527 -0.000 0.000 0.371 16 F C -0.022 175.752 175.800 -0.044 0.000 1.087 16 F CA -0.101 57.844 58.000 -0.092 0.000 1.250 16 F CB 0.573 39.484 39.000 -0.149 0.000 1.110 16 F HN -0.319 nan 8.300 nan 0.000 0.570 17 K N 6.041 125.922 120.400 -0.864 0.000 2.270 17 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 17 K C -1.337 174.493 176.600 -1.283 0.000 0.936 17 K CA -0.929 54.900 56.287 -0.764 0.000 0.809 17 K CB 1.722 34.007 32.500 -0.358 0.000 1.131 17 K HN 0.614 nan 8.250 nan 0.000 0.427 18 L N 2.738 123.568 121.223 -0.656 0.000 2.660 18 L HA 0.110 4.449 4.340 -0.000 0.000 0.272 18 L C 0.488 177.265 176.870 -0.155 0.000 1.194 18 L CA 0.954 55.681 54.840 -0.187 0.000 0.945 18 L CB -0.274 41.867 42.059 0.136 0.000 1.212 18 L HN 0.754 nan 8.230 nan 0.000 0.490 19 G N 5.745 114.528 108.800 -0.028 0.000 2.664 19 G HA2 0.228 4.188 3.960 -0.000 0.000 0.242 19 G HA3 0.228 4.188 3.960 -0.000 0.000 0.242 19 G C -1.584 173.342 174.900 0.042 0.000 1.225 19 G CA -0.405 44.702 45.100 0.012 0.000 0.849 19 G HN 0.720 nan 8.290 nan 0.000 0.581 20 P HA -0.042 nan 4.420 nan 0.000 0.220 20 P C 0.956 178.281 177.300 0.041 0.000 1.148 20 P CA 1.251 64.350 63.100 -0.001 0.000 0.803 20 P CB 0.323 31.998 31.700 -0.043 0.000 0.782 21 K N -0.982 119.463 120.400 0.074 0.000 2.358 21 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 21 K C 0.003 176.778 176.600 0.292 0.000 1.030 21 K CA -0.269 56.116 56.287 0.164 0.000 1.097 21 K CB 0.256 32.844 32.500 0.146 0.000 0.862 21 K HN 0.109 nan 8.250 nan 0.000 0.534 22 D N 0.868 121.442 120.400 0.291 0.000 2.339 22 D HA 0.194 4.834 4.640 -0.000 0.000 0.245 22 D C -0.191 176.249 176.300 0.234 0.000 1.115 22 D CA 0.097 54.305 54.000 0.347 0.000 0.917 22 D CB 1.100 42.168 40.800 0.446 0.000 1.192 22 D HN -0.019 nan 8.370 nan 0.000 0.428 23 I N 1.402 122.092 120.570 0.201 0.000 2.410 23 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 23 I C 0.478 176.485 176.117 -0.183 0.000 1.009 23 I CA -0.773 60.555 61.300 0.046 0.000 1.111 23 I CB 1.406 39.432 38.000 0.044 0.000 1.262 23 I HN 0.057 nan 8.210 nan 0.000 0.443 24 E N 4.983 125.018 120.200 -0.276 0.000 2.729 24 E HA -0.021 4.329 4.350 -0.000 0.000 0.246 24 E C 1.158 177.125 176.600 -1.056 0.000 0.984 24 E CA 1.424 57.410 56.400 -0.690 0.000 0.951 24 E CB 0.542 30.057 29.700 -0.308 0.000 0.914 24 E HN 0.967 nan 8.360 nan 0.000 0.509 25 G N 4.476 111.921 108.800 -2.258 0.000 2.199 25 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 25 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 25 G C 0.970 175.723 174.900 -0.245 0.000 0.982 25 G CA 0.714 45.118 45.100 -1.159 0.000 0.632 25 G HN 0.563 nan 8.290 nan 0.000 0.529 26 K N -1.709 118.580 120.400 -0.184 0.000 2.485 26 K HA 0.544 4.863 4.320 -0.000 0.000 0.200 26 K C -0.094 176.825 176.600 0.531 0.000 1.352 26 K CA 0.382 56.831 56.287 0.269 0.000 0.953 26 K CB 0.974 33.524 32.500 0.083 0.000 1.387 26 K HN 0.351 nan 8.250 nan 0.000 0.512 27 L N 0.824 122.333 121.223 0.478 0.000 2.526 27 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 27 L C -1.543 175.625 176.870 0.496 0.000 0.943 27 L CA -0.061 55.049 54.840 0.450 0.000 0.859 27 L CB 2.513 44.708 42.059 0.227 0.000 1.313 27 L HN -0.049 nan 8.230 nan 0.000 0.406 28 T N 2.284 117.073 114.554 0.391 0.000 2.903 28 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 28 T C -0.426 174.376 174.700 0.171 0.000 1.093 28 T CA -0.163 62.117 62.100 0.300 0.000 1.002 28 T CB 0.842 69.733 68.868 0.038 0.000 1.127 28 T HN 0.646 nan 8.240 nan 0.000 0.488 29 W N 2.509 123.907 121.300 0.164 0.000 2.905 29 W HA 0.396 5.056 4.660 -0.000 0.000 0.251 29 W C 0.752 177.316 176.519 0.076 0.000 1.305 29 W CA -0.067 57.342 57.345 0.107 0.000 1.465 29 W CB 0.245 29.752 29.460 0.079 0.000 1.122 29 W HN 0.326 nan 8.180 nan 0.000 0.659 30 L N 0.402 121.772 121.223 0.245 0.000 2.709 30 L HA 0.365 4.705 4.340 -0.000 0.000 0.236 30 L C 1.759 178.634 176.870 0.010 0.000 1.266 30 L CA -0.397 54.520 54.840 0.128 0.000 0.987 30 L CB 0.006 42.182 42.059 0.195 0.000 1.306 30 L HN -0.006 nan 8.230 nan 0.000 0.467 31 G N 0.894 109.743 108.800 0.081 0.000 2.599 31 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 31 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 31 G C 1.597 176.587 174.900 0.150 0.000 1.193 31 G CA 1.426 46.667 45.100 0.235 0.000 0.778 31 G HN 0.601 nan 8.290 nan 0.000 0.589 32 S N -0.124 115.625 115.700 0.082 0.000 2.515 32 S HA 0.096 4.565 4.470 -0.000 0.000 0.231 32 S C 1.833 176.385 174.600 -0.080 0.000 0.987 32 S CA 1.035 59.275 58.200 0.067 0.000 0.936 32 S CB 0.070 63.288 63.200 0.030 0.000 0.766 32 S HN 0.249 nan 8.310 nan 0.000 0.528 33 K N 0.640 120.932 120.400 -0.180 0.000 2.393 33 K HA 0.351 4.671 4.320 -0.000 0.000 0.193 33 K C 1.180 177.445 176.600 -0.558 0.000 1.026 33 K CA 0.262 56.347 56.287 -0.337 0.000 1.064 33 K CB 0.334 32.754 32.500 -0.132 0.000 0.833 33 K HN 0.426 nan 8.250 nan 0.000 0.521 34 V N -1.547 118.037 119.914 -0.550 0.000 3.177 34 V HA 0.131 4.251 4.120 -0.000 0.000 0.219 34 V C -0.126 175.574 176.094 -0.657 0.000 1.344 34 V CA -0.219 61.466 62.300 -1.024 0.000 1.324 34 V CB 0.172 30.913 31.823 -1.803 0.000 1.165 34 V HN 0.144 nan 8.190 nan 0.000 0.510 35 W N 1.685 122.891 121.300 -0.157 0.000 2.287 35 W HA 0.635 5.295 4.660 -0.000 0.000 0.313 35 W C 0.456 176.911 176.519 -0.105 0.000 1.267 35 W CA 0.063 57.394 57.345 -0.022 0.000 1.201 35 W CB 0.541 30.146 29.460 0.242 0.000 1.196 35 W HN 0.017 nan 8.180 nan 0.000 0.536 36 R N 1.829 122.323 120.500 -0.011 0.000 2.744 36 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 36 R C -1.202 174.929 176.300 -0.282 0.000 0.977 36 R CA -0.972 54.813 56.100 -0.525 0.000 0.906 36 R CB 0.915 30.601 30.300 -1.024 0.000 1.197 36 R HN 0.523 nan 8.270 nan 0.000 0.463 37 Y N -0.209 120.041 120.300 -0.083 0.000 3.057 37 Y HA -0.186 4.364 4.550 -0.000 0.000 0.192 37 Y C -2.152 173.727 175.900 -0.033 0.000 1.448 37 Y CA -0.262 57.808 58.100 -0.049 0.000 1.065 37 Y CB -2.144 36.288 38.460 -0.046 0.000 1.369 37 Y HN 0.466 nan 8.280 nan 0.000 0.460 38 P HA 0.214 nan 4.420 nan 0.000 0.272 38 P C -0.088 177.184 177.300 -0.048 0.000 1.223 38 P CA 0.036 63.096 63.100 -0.066 0.000 0.784 38 P CB 1.761 33.382 31.700 -0.132 0.000 0.923 39 E N 1.116 121.268 120.200 -0.081 0.000 2.290 39 E HA 0.375 4.725 4.350 -0.000 0.000 0.274 39 E C -1.677 174.879 176.600 -0.073 0.000 0.889 39 E CA -0.855 55.512 56.400 -0.055 0.000 0.760 39 E CB 2.103 31.788 29.700 -0.024 0.000 1.206 39 E HN 0.088 nan 8.360 nan 0.000 0.419 40 V N 5.009 124.875 119.914 -0.080 0.000 2.370 40 V HA 0.583 4.703 4.120 -0.000 0.000 0.283 40 V C 0.034 176.092 176.094 -0.061 0.000 1.023 40 V CA -0.608 61.640 62.300 -0.088 0.000 0.857 40 V CB 1.349 33.100 31.823 -0.119 0.000 0.985 40 V HN 0.569 nan 8.190 nan 0.000 0.443 41 R N 2.602 123.083 120.500 -0.031 0.000 2.698 41 R HA 0.532 4.872 4.340 -0.000 0.000 0.275 41 R C -1.346 174.939 176.300 -0.025 0.000 1.001 41 R CA -0.756 55.324 56.100 -0.033 0.000 0.896 41 R CB 2.559 32.839 30.300 -0.034 0.000 1.218 41 R HN 0.474 nan 8.270 nan 0.000 0.462 42 V N 3.850 123.742 119.914 -0.037 0.000 2.479 42 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 42 V C 0.591 176.677 176.094 -0.013 0.000 1.031 42 V CA 0.418 62.702 62.300 -0.027 0.000 1.038 42 V CB 0.479 32.282 31.823 -0.034 0.000 0.981 42 V HN 0.750 nan 8.190 nan 0.000 0.478 43 E N 3.699 123.901 120.200 0.003 0.000 2.416 43 E HA 0.550 4.900 4.350 -0.000 0.000 0.273 43 E C -1.036 175.571 176.600 0.012 0.000 0.935 43 E CA -1.075 55.330 56.400 0.008 0.000 0.784 43 E CB 1.914 31.631 29.700 0.029 0.000 1.301 43 E HN 0.572 nan 8.360 nan 0.000 0.454 44 E N 0.715 120.920 120.200 0.008 0.000 2.392 44 E HA 0.250 4.600 4.350 -0.000 0.000 0.264 44 E C -0.108 176.501 176.600 0.016 0.000 1.024 44 E CA -0.270 56.136 56.400 0.010 0.000 0.903 44 E CB 1.531 31.234 29.700 0.005 0.000 0.963 44 E HN 0.416 nan 8.360 nan 0.000 0.432 45 V N 0.008 119.931 119.914 0.015 0.000 2.914 45 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 45 V C -2.431 173.666 176.094 0.006 0.000 1.084 45 V CA -2.392 59.916 62.300 0.013 0.000 0.963 45 V CB 1.412 33.243 31.823 0.013 0.000 1.025 45 V HN 0.530 nan 8.190 nan 0.000 0.432 46 P HA 0.222 nan 4.420 nan 0.000 0.270 46 P C -0.352 176.936 177.300 -0.019 0.000 1.223 46 P CA -0.132 62.963 63.100 -0.010 0.000 0.785 46 P CB 0.480 32.175 31.700 -0.009 0.000 0.923 47 E N 1.629 121.807 120.200 -0.037 0.000 2.384 47 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 47 E C -1.877 174.685 176.600 -0.064 0.000 1.012 47 E CA -1.133 55.225 56.400 -0.069 0.000 0.901 47 E CB -0.489 29.156 29.700 -0.091 0.000 0.967 47 E HN 0.369 nan 8.360 nan 0.000 0.435 48 P HA 0.160 nan 4.420 nan 0.000 0.272 48 P C -0.712 176.550 177.300 -0.062 0.000 1.230 48 P CA 0.043 63.109 63.100 -0.056 0.000 0.788 48 P CB 0.642 32.316 31.700 -0.043 0.000 0.949 49 R N 1.383 121.857 120.500 -0.042 0.000 2.621 49 R HA 0.464 4.804 4.340 -0.000 0.000 0.284 49 R C -0.624 175.660 176.300 -0.027 0.000 0.998 49 R CA -0.889 55.189 56.100 -0.037 0.000 0.895 49 R CB 1.515 31.798 30.300 -0.029 0.000 1.195 49 R HN 0.361 nan 8.270 nan 0.000 0.450 50 I N 3.217 123.771 120.570 -0.026 0.000 2.421 50 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 50 I C 0.744 176.852 176.117 -0.014 0.000 1.089 50 I CA 0.744 62.033 61.300 -0.018 0.000 1.354 50 I CB 0.726 38.716 38.000 -0.016 0.000 1.413 50 I HN 0.820 nan 8.210 nan 0.000 0.513 51 E N 4.055 124.248 120.200 -0.011 0.000 2.453 51 E HA 0.137 4.487 4.350 -0.000 0.000 0.211 51 E C -0.077 176.520 176.600 -0.006 0.000 0.897 51 E CA 0.200 56.595 56.400 -0.008 0.000 1.063 51 E CB 0.782 30.479 29.700 -0.006 0.000 1.080 51 E HN 0.478 nan 8.360 nan 0.000 0.512 52 K N 0.666 121.062 120.400 -0.007 0.000 2.318 52 K HA 0.240 4.560 4.320 -0.000 0.000 0.249 52 K C -2.233 174.362 176.600 -0.010 0.000 0.942 52 K CA -2.009 54.273 56.287 -0.008 0.000 0.808 52 K CB 1.969 34.464 32.500 -0.009 0.000 1.189 52 K HN -0.245 nan 8.250 nan 0.000 0.428 53 P HA -0.105 nan 4.420 nan 0.000 0.234 53 P C 0.474 177.771 177.300 -0.006 0.000 1.167 53 P CA 0.960 64.056 63.100 -0.006 0.000 0.763 53 P CB 0.014 31.710 31.700 -0.006 0.000 0.835 54 T N -4.647 109.897 114.554 -0.016 0.000 3.086 54 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 54 T C 0.589 175.274 174.700 -0.024 0.000 1.074 54 T CA -0.171 61.914 62.100 -0.024 0.000 0.988 54 T CB -0.195 68.639 68.868 -0.056 0.000 0.988 54 T HN 0.112 nan 8.240 nan 0.000 0.530 55 E N 1.501 121.690 120.200 -0.018 0.000 2.319 55 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 55 E C -0.139 176.450 176.600 -0.018 0.000 1.050 55 E CA -0.732 55.655 56.400 -0.020 0.000 0.878 55 E CB 1.252 30.944 29.700 -0.015 0.000 1.066 55 E HN 0.584 nan 8.360 nan 0.000 0.406 56 I N -1.632 118.914 120.570 -0.041 0.000 2.934 56 I HA 0.573 4.743 4.170 -0.000 0.000 0.306 56 I C -0.933 175.158 176.117 -0.044 0.000 1.110 56 I CA -1.159 60.100 61.300 -0.067 0.000 1.019 56 I CB 1.654 39.535 38.000 -0.198 0.000 1.227 56 I HN 0.365 nan 8.210 nan 0.000 0.434 57 I N 4.082 124.635 120.570 -0.028 0.000 2.433 57 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 57 I C -0.695 175.449 176.117 0.045 0.000 1.001 57 I CA -0.555 60.755 61.300 0.015 0.000 1.119 57 I CB 2.136 40.141 38.000 0.008 0.000 1.289 57 I HN 0.434 nan 8.210 nan 0.000 0.438 58 I N 5.754 126.375 120.570 0.085 0.000 2.433 58 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 58 I C -0.058 176.116 176.117 0.095 0.000 1.001 58 I CA -0.779 60.576 61.300 0.090 0.000 1.119 58 I CB 1.775 39.862 38.000 0.146 0.000 1.289 58 I HN 0.471 nan 8.210 nan 0.000 0.438 59 K N 6.133 126.545 120.400 0.021 0.000 2.310 59 K HA 0.354 4.674 4.320 -0.000 0.000 0.290 59 K C -0.810 175.642 176.600 -0.247 0.000 1.077 59 K CA -0.461 55.665 56.287 -0.268 0.000 0.922 59 K CB 0.733 33.101 32.500 -0.221 0.000 1.057 59 K HN 0.420 nan 8.250 nan 0.000 0.479 60 V N 5.841 125.591 119.914 -0.274 0.000 2.585 60 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 60 V C 1.167 177.122 176.094 -0.231 0.000 1.035 60 V CA 0.132 62.341 62.300 -0.151 0.000 1.084 60 V CB 1.099 32.839 31.823 -0.138 0.000 0.953 60 V HN 0.850 nan 8.190 nan 0.000 0.483 61 K N 2.728 122.981 120.400 -0.245 0.000 2.262 61 K HA 0.445 4.765 4.320 -0.000 0.000 0.200 61 K C 0.426 176.947 176.600 -0.132 0.000 1.058 61 K CA 0.960 57.034 56.287 -0.355 0.000 0.974 61 K CB 0.937 32.879 32.500 -0.929 0.000 0.910 61 K HN 0.771 nan 8.250 nan 0.000 0.484 62 A N 0.236 123.047 122.820 -0.015 0.000 2.549 62 A HA 0.559 4.879 4.320 -0.000 0.000 0.297 62 A C -1.514 176.113 177.584 0.072 0.000 1.061 62 A CA -0.644 51.417 52.037 0.041 0.000 0.690 62 A CB 1.704 20.747 19.000 0.071 0.000 1.287 62 A HN 0.198 nan 8.150 nan 0.000 0.402 63 C N 1.405 120.743 119.300 0.064 0.000 2.607 63 C HA 0.713 5.173 4.460 -0.000 0.000 0.350 63 C C 0.575 175.602 174.990 0.062 0.000 1.101 63 C CA 0.255 59.270 59.018 -0.006 0.000 1.282 63 C CB 0.325 27.938 27.740 -0.212 0.000 1.825 63 C HN 1.524 nan 8.230 nan 0.000 0.460 64 G N 5.112 113.895 108.800 -0.029 0.000 2.415 64 G HA2 0.519 4.479 3.960 -0.000 0.000 0.269 64 G HA3 0.519 4.479 3.960 -0.000 0.000 0.269 64 G C -0.291 174.651 174.900 0.070 0.000 1.209 64 G CA -0.427 44.682 45.100 0.016 0.000 0.835 64 G HN 0.877 nan 8.290 nan 0.000 0.534 65 I N 1.469 122.148 120.570 0.181 0.000 2.396 65 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 65 I C 0.843 176.987 176.117 0.045 0.000 1.056 65 I CA -0.349 61.072 61.300 0.202 0.000 1.365 65 I CB 0.728 38.791 38.000 0.104 0.000 1.407 65 I HN 0.343 nan 8.210 nan 0.000 0.509 66 C N 5.249 124.549 119.300 -0.001 0.000 2.459 66 C HA 0.428 4.888 4.460 -0.000 0.000 0.374 66 C C 1.996 176.998 174.990 0.020 0.000 1.241 66 C CA -0.126 58.908 59.018 0.026 0.000 2.352 66 C CB 0.691 28.494 27.740 0.104 0.000 2.490 66 C HN 1.026 nan 8.230 nan 0.000 0.583 67 G N 2.175 110.977 108.800 0.002 0.000 2.475 67 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 67 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 67 G C 1.674 176.438 174.900 -0.226 0.000 1.125 67 G CA 1.452 46.463 45.100 -0.148 0.000 0.755 67 G HN 1.082 nan 8.290 nan 0.000 0.565 68 S N 0.682 116.410 115.700 0.046 0.000 2.402 68 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 68 S C 1.769 176.349 174.600 -0.033 0.000 1.021 68 S CA 1.570 59.842 58.200 0.121 0.000 0.974 68 S CB -0.229 63.123 63.200 0.253 0.000 0.800 68 S HN 0.357 nan 8.310 nan 0.000 0.484 69 D N 1.743 122.123 120.400 -0.034 0.000 2.097 69 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 69 D C 2.221 178.500 176.300 -0.035 0.000 0.989 69 D CA 1.304 55.267 54.000 -0.062 0.000 0.827 69 D CB -0.542 40.275 40.800 0.027 0.000 0.966 69 D HN 0.344 nan 8.370 nan 0.000 0.456 70 V N 1.120 121.007 119.914 -0.046 0.000 2.282 70 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 70 V C 1.327 177.486 176.094 0.108 0.000 1.057 70 V CA 1.544 63.833 62.300 -0.020 0.000 1.032 70 V CB -0.740 31.030 31.823 -0.088 0.000 0.645 70 V HN 0.301 nan 8.190 nan 0.000 0.447 74 Q N 1.234 121.088 119.800 0.090 0.000 2.235 74 Q HA 0.646 4.986 4.340 -0.000 0.000 0.256 74 Q C -0.106 175.947 176.000 0.088 0.000 0.951 74 Q CA 0.251 56.112 55.803 0.095 0.000 0.890 74 Q CB 1.384 30.213 28.738 0.151 0.000 1.279 74 Q HN 0.522 nan 8.270 nan 0.000 0.444 75 T N -0.500 114.092 114.554 0.063 0.000 2.924 75 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 75 T C -0.379 174.352 174.700 0.051 0.000 1.045 75 T CA -0.880 61.252 62.100 0.053 0.000 1.015 75 T CB 1.275 70.154 68.868 0.019 0.000 1.103 75 T HN 0.692 nan 8.240 nan 0.000 0.496 76 D N 0.361 120.797 120.400 0.061 0.000 2.414 76 D HA 0.158 4.798 4.640 -0.000 0.000 0.259 76 D C 1.098 177.431 176.300 0.055 0.000 1.269 76 D CA -0.594 53.439 54.000 0.055 0.000 1.028 76 D CB 0.186 41.024 40.800 0.062 0.000 1.093 76 D HN 0.702 nan 8.370 nan 0.000 0.545 77 E N -0.936 119.296 120.200 0.053 0.000 2.267 77 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 77 E C 0.831 177.471 176.600 0.067 0.000 0.998 77 E CA 1.091 57.523 56.400 0.054 0.000 0.830 77 E CB -0.042 29.685 29.700 0.045 0.000 0.751 77 E HN 0.457 nan 8.360 nan 0.000 0.491 78 E N -1.022 119.230 120.200 0.088 0.000 2.463 78 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 78 E C 0.839 177.406 176.600 -0.055 0.000 1.041 78 E CA 0.438 56.896 56.400 0.098 0.000 0.879 78 E CB 0.910 30.737 29.700 0.212 0.000 0.997 78 E HN 0.321 nan 8.360 nan 0.000 0.478 79 G N 0.058 108.809 108.800 -0.083 0.000 2.179 79 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.260 79 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.260 79 G C -0.215 174.399 174.900 -0.476 0.000 0.977 79 G CA -0.096 44.816 45.100 -0.313 0.000 0.641 79 G HN 0.290 nan 8.290 nan 0.000 0.533 80 Y N 1.281 121.469 120.300 -0.187 0.000 2.346 80 Y HA 0.476 5.026 4.550 -0.000 0.000 0.330 80 Y C 1.788 177.671 175.900 -0.028 0.000 1.178 80 Y CA -0.373 57.654 58.100 -0.122 0.000 1.331 80 Y CB 0.460 38.855 38.460 -0.109 0.000 1.253 80 Y HN 0.467 nan 8.280 nan 0.000 0.529 81 I N 1.396 122.075 120.570 0.182 0.000 2.948 81 I HA -0.064 4.106 4.170 -0.000 0.000 0.290 81 I C 0.400 176.633 176.117 0.193 0.000 1.226 81 I CA -0.011 61.408 61.300 0.199 0.000 1.413 81 I CB 0.674 38.851 38.000 0.295 0.000 1.352 81 I HN 0.713 nan 8.210 nan 0.000 0.597 82 L N 3.673 125.001 121.223 0.175 0.000 2.209 82 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 82 L C 0.879 177.844 176.870 0.158 0.000 1.094 82 L CA 0.432 55.333 54.840 0.102 0.000 0.790 82 L CB -0.410 41.641 42.059 -0.014 0.000 0.932 82 L HN 0.661 nan 8.230 nan 0.000 0.447 83 Y N 3.946 124.353 120.300 0.179 0.000 2.677 83 Y HA 0.021 4.571 4.550 -0.000 0.000 0.335 83 Y C -1.525 174.481 175.900 0.177 0.000 1.162 83 Y CA -2.079 56.154 58.100 0.221 0.000 1.483 83 Y CB 0.608 39.250 38.460 0.302 0.000 1.209 83 Y HN -0.050 nan 8.280 nan 0.000 0.528 84 P HA 0.157 nan 4.420 nan 0.000 0.251 84 P C 0.448 177.555 177.300 -0.323 0.000 1.223 84 P CA 0.564 63.500 63.100 -0.274 0.000 0.796 84 P CB 0.568 32.152 31.700 -0.193 0.000 1.068 85 G N 0.489 108.851 108.800 -0.730 0.000 2.606 85 G HA2 0.410 4.370 3.960 -0.000 0.000 0.262 85 G HA3 0.410 4.370 3.960 -0.000 0.000 0.262 85 G C -0.886 174.003 174.900 -0.019 0.000 1.394 85 G CA -0.625 44.275 45.100 -0.334 0.000 1.044 85 G HN 0.160 nan 8.290 nan 0.000 0.553 86 L N 1.403 122.535 121.223 -0.152 0.000 2.559 86 L HA 0.417 4.757 4.340 -0.000 0.000 0.274 86 L C 0.243 177.072 176.870 -0.068 0.000 1.205 86 L CA 0.551 55.150 54.840 -0.402 0.000 0.907 86 L CB -0.054 41.385 42.059 -1.033 0.000 1.153 86 L HN 0.636 nan 8.230 nan 0.000 0.490 87 T N 1.906 116.402 114.554 -0.096 0.000 3.172 87 T HA 0.659 5.009 4.350 -0.000 0.000 0.320 87 T C -0.280 174.213 174.700 -0.344 0.000 1.085 87 T CA -0.221 61.703 62.100 -0.293 0.000 1.052 87 T CB 1.277 69.895 68.868 -0.417 0.000 1.107 87 T HN 0.850 nan 8.240 nan 0.000 0.458 88 G N 2.501 110.989 108.800 -0.520 0.000 2.938 88 G HA2 0.592 4.552 3.960 -0.000 0.000 0.308 88 G HA3 0.592 4.552 3.960 -0.000 0.000 0.308 88 G C -1.044 173.634 174.900 -0.370 0.000 1.422 88 G CA -0.576 44.377 45.100 -0.245 0.000 1.071 88 G HN 0.507 nan 8.290 nan 0.000 0.530 89 F N 2.434 122.096 119.950 -0.479 0.000 2.425 89 F HA 0.565 5.092 4.527 -0.000 0.000 0.331 89 F C -1.493 174.128 175.800 -0.299 0.000 1.085 89 F CA -3.108 54.526 58.000 -0.610 0.000 1.028 89 F CB 1.692 40.017 39.000 -1.124 0.000 1.177 89 F HN 0.219 nan 8.300 nan 0.000 0.487 90 P HA 0.409 nan 4.420 nan 0.000 0.276 90 P C -1.126 176.088 177.300 -0.143 0.000 1.244 90 P CA -0.271 62.655 63.100 -0.290 0.000 0.801 90 P CB 2.262 33.572 31.700 -0.651 0.000 1.006 91 V N 0.559 120.382 119.914 -0.151 0.000 3.048 91 V HA 0.259 4.379 4.120 -0.000 0.000 0.303 91 V C -0.642 175.389 176.094 -0.104 0.000 1.214 91 V CA -0.493 61.764 62.300 -0.072 0.000 0.984 91 V CB 2.525 34.359 31.823 0.019 0.000 1.054 91 V HN 0.604 nan 8.190 nan 0.000 0.430 92 T N 6.724 121.231 114.554 -0.078 0.000 2.814 92 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 92 T C 0.105 174.766 174.700 -0.066 0.000 0.956 92 T CA 0.163 62.227 62.100 -0.060 0.000 1.123 92 T CB 0.161 68.996 68.868 -0.055 0.000 0.902 92 T HN 0.450 nan 8.240 nan 0.000 0.528 93 L N 2.206 123.424 121.223 -0.008 0.000 2.468 93 L HA 0.658 4.998 4.340 -0.000 0.000 0.254 93 L C 1.042 177.856 176.870 -0.092 0.000 1.171 93 L CA -0.405 54.437 54.840 0.004 0.000 0.809 93 L CB 0.359 42.492 42.059 0.124 0.000 1.155 93 L HN 0.906 nan 8.230 nan 0.000 0.473 94 G N 0.430 109.004 108.800 -0.377 0.000 3.367 94 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.686 94 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.686 94 G C -0.427 174.169 174.900 -0.507 0.000 1.146 94 G CA -0.122 44.330 45.100 -1.081 0.000 0.913 94 G HN 1.080 nan 8.290 nan 0.000 0.554 95 H N 0.004 118.874 119.070 -0.334 0.000 3.650 95 H HA 0.262 4.818 4.556 -0.000 0.000 0.260 95 H C -0.059 175.347 175.328 0.130 0.000 1.194 95 H CA 0.258 56.292 56.048 -0.024 0.000 1.135 95 H CB 0.920 30.735 29.762 0.089 0.000 1.612 95 H HN 0.500 nan 8.280 nan 0.000 0.703 96 E N 1.917 122.000 120.200 -0.196 0.000 2.400 96 E HA 0.304 4.654 4.350 -0.000 0.000 0.232 96 E C -1.243 175.378 176.600 0.034 0.000 0.988 96 E CA -0.633 55.729 56.400 -0.064 0.000 0.823 96 E CB 0.726 30.323 29.700 -0.173 0.000 1.246 96 E HN 0.344 nan 8.360 nan 0.000 0.441 97 F N -0.445 119.448 119.950 -0.095 0.000 2.629 97 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 97 F C -0.644 175.157 175.800 0.001 0.000 1.081 97 F CA -1.024 56.927 58.000 -0.081 0.000 0.954 97 F CB 1.337 40.258 39.000 -0.131 0.000 1.337 97 F HN 0.042 nan 8.300 nan 0.000 0.474 98 S N 0.326 116.009 115.700 -0.028 0.000 2.651 98 S HA 1.036 5.506 4.470 -0.000 0.000 0.279 98 S C -0.687 174.004 174.600 0.151 0.000 1.148 98 S CA -0.309 57.865 58.200 -0.044 0.000 0.837 98 S CB 1.435 64.701 63.200 0.110 0.000 1.138 98 S HN 2.104 nan 8.310 nan 0.000 0.478 99 G N -0.581 108.315 108.800 0.160 0.000 2.335 99 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 99 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 99 G C -1.283 173.671 174.900 0.090 0.000 1.261 99 G CA 0.015 45.099 45.100 -0.028 0.000 0.871 99 G HN 1.962 nan 8.290 nan 0.000 0.491 100 V N -1.613 118.298 119.914 -0.006 0.000 2.680 100 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 100 V C 0.189 176.309 176.094 0.042 0.000 1.052 100 V CA -1.082 61.263 62.300 0.075 0.000 0.908 100 V CB 1.439 33.311 31.823 0.082 0.000 1.001 100 V HN 0.948 nan 8.190 nan 0.000 0.431 101 V N 5.021 124.955 119.914 0.033 0.000 2.529 101 V HA 0.140 4.260 4.120 -0.000 0.000 0.292 101 V C 1.345 177.465 176.094 0.043 0.000 1.028 101 V CA 0.778 63.073 62.300 -0.009 0.000 1.074 101 V CB 0.952 32.735 31.823 -0.067 0.000 0.958 101 V HN 1.151 nan 8.190 nan 0.000 0.481 102 V N 1.244 121.190 119.914 0.055 0.000 3.645 102 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 102 V C 0.354 176.470 176.094 0.037 0.000 1.356 102 V CA 0.430 62.773 62.300 0.071 0.000 1.051 102 V CB 0.121 32.027 31.823 0.138 0.000 0.828 102 V HN 0.861 nan 8.190 nan 0.000 0.441 103 E N -0.013 120.199 120.200 0.019 0.000 2.363 103 E HA 0.726 5.076 4.350 -0.000 0.000 0.281 103 E C -1.421 175.182 176.600 0.005 0.000 0.953 103 E CA -0.124 56.281 56.400 0.008 0.000 0.778 103 E CB 2.189 31.881 29.700 -0.013 0.000 1.220 103 E HN 0.514 nan 8.360 nan 0.000 0.431 104 A N 2.410 125.245 122.820 0.025 0.000 2.422 104 A HA 0.770 5.090 4.320 -0.000 0.000 0.302 104 A C -0.008 177.598 177.584 0.037 0.000 1.041 104 A CA -0.118 51.945 52.037 0.043 0.000 0.708 104 A CB 1.562 20.632 19.000 0.116 0.000 1.257 104 A HN 0.624 nan 8.150 nan 0.000 0.414 105 G N 1.414 110.230 108.800 0.028 0.000 2.667 105 G HA2 0.455 4.415 3.960 -0.000 0.000 0.250 105 G HA3 0.455 4.415 3.960 -0.000 0.000 0.250 105 G C -1.075 173.840 174.900 0.025 0.000 1.212 105 G CA -0.823 44.288 45.100 0.018 0.000 0.874 105 G HN 0.458 nan 8.290 nan 0.000 0.561 106 P HA -0.081 nan 4.420 nan 0.000 0.218 106 P C 0.744 178.049 177.300 0.008 0.000 1.148 106 P CA 1.307 64.414 63.100 0.011 0.000 0.822 106 P CB 0.355 32.057 31.700 0.004 0.000 0.784 107 E N -0.806 119.398 120.200 0.006 0.000 2.499 107 E HA 0.309 4.659 4.350 -0.000 0.000 0.199 107 E C 0.167 176.770 176.600 0.005 0.000 1.016 107 E CA -0.420 55.978 56.400 -0.002 0.000 0.933 107 E CB 0.259 29.953 29.700 -0.010 0.000 1.050 107 E HN 0.095 nan 8.360 nan 0.000 0.462 108 A N 2.062 124.904 122.820 0.037 0.000 2.666 108 A HA 0.225 4.545 4.320 -0.000 0.000 0.312 108 A C -0.109 177.552 177.584 0.128 0.000 1.471 108 A CA -0.300 51.794 52.037 0.095 0.000 1.134 108 A CB -0.299 18.780 19.000 0.132 0.000 1.129 108 A HN 0.112 nan 8.150 nan 0.000 0.539 109 I N 2.247 122.824 120.570 0.011 0.000 2.342 109 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 109 I C 0.278 176.147 176.117 -0.414 0.000 1.010 109 I CA -0.611 60.596 61.300 -0.155 0.000 1.308 109 I CB 0.921 38.843 38.000 -0.130 0.000 1.400 109 I HN 0.560 nan 8.210 nan 0.000 0.488 110 N N 5.930 124.115 118.700 -0.858 0.000 2.411 110 N HA 0.143 4.883 4.740 -0.000 0.000 0.259 110 N C 1.045 176.235 175.510 -0.534 0.000 1.103 110 N CA -0.004 52.286 53.050 -1.266 0.000 0.954 110 N CB 0.841 38.412 38.487 -1.527 0.000 1.085 110 N HN 0.395 nan 8.380 nan 0.000 0.485 111 R N 2.429 122.694 120.500 -0.391 0.000 2.127 111 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 111 R C 1.807 178.043 176.300 -0.106 0.000 1.134 111 R CA 1.106 57.078 56.100 -0.213 0.000 0.975 111 R CB -0.020 30.145 30.300 -0.226 0.000 0.865 111 R HN 0.599 nan 8.270 nan 0.000 0.447 112 R N 0.426 120.869 120.500 -0.094 0.000 2.117 112 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 112 R C 1.528 177.795 176.300 -0.056 0.000 1.143 112 R CA 2.208 58.291 56.100 -0.029 0.000 0.968 112 R CB -0.065 30.229 30.300 -0.009 0.000 0.863 112 R HN 0.364 nan 8.270 nan 0.000 0.444 113 T N -4.103 110.381 114.554 -0.116 0.000 2.975 113 T HA 0.093 4.443 4.350 -0.000 0.000 0.257 113 T C 0.519 175.162 174.700 -0.095 0.000 1.003 113 T CA 0.278 62.323 62.100 -0.093 0.000 0.932 113 T CB 0.179 68.985 68.868 -0.103 0.000 1.087 113 T HN 0.355 nan 8.240 nan 0.000 0.512 114 N N 1.027 119.652 118.700 -0.125 0.000 2.714 114 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 114 N C -0.757 174.687 175.510 -0.110 0.000 1.117 114 N CA 0.947 53.930 53.050 -0.112 0.000 0.719 114 N CB -1.245 37.201 38.487 -0.068 0.000 1.081 114 N HN 0.710 nan 8.380 nan 0.000 0.557 115 K N -0.337 119.977 120.400 -0.143 0.000 2.444 115 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 115 K C -0.074 176.431 176.600 -0.157 0.000 0.993 115 K CA -0.968 55.249 56.287 -0.116 0.000 0.847 115 K CB 1.486 33.938 32.500 -0.080 0.000 1.340 115 K HN 0.145 nan 8.250 nan 0.000 0.446 116 R N 1.147 121.595 120.500 -0.086 0.000 2.566 116 R HA -0.047 4.293 4.340 -0.000 0.000 0.273 116 R C -0.729 175.548 176.300 -0.038 0.000 0.981 116 R CA 0.142 56.218 56.100 -0.039 0.000 1.091 116 R CB 0.124 30.430 30.300 0.010 0.000 0.924 116 R HN 0.368 nan 8.270 nan 0.000 0.411 117 F N 2.990 122.930 119.950 -0.016 0.000 2.607 117 F HA -0.046 4.481 4.527 -0.000 0.000 0.374 117 F C 0.938 176.742 175.800 0.007 0.000 1.104 117 F CA 0.899 58.896 58.000 -0.005 0.000 1.296 117 F CB 0.516 39.513 39.000 -0.005 0.000 1.085 117 F HN 0.491 nan 8.300 nan 0.000 0.584 118 E N 3.481 123.821 120.200 0.235 0.000 2.277 118 E HA 0.308 4.658 4.350 -0.000 0.000 0.274 118 E C -0.258 176.435 176.600 0.155 0.000 1.022 118 E CA -0.775 55.714 56.400 0.149 0.000 0.853 118 E CB 1.206 30.967 29.700 0.101 0.000 1.086 118 E HN 0.403 nan 8.360 nan 0.000 0.397 119 I N 1.927 122.560 120.570 0.104 0.000 2.752 119 I HA -0.074 4.096 4.170 -0.000 0.000 0.289 119 I C 1.407 177.579 176.117 0.091 0.000 1.197 119 I CA 1.235 62.587 61.300 0.086 0.000 1.432 119 I CB 0.159 38.197 38.000 0.063 0.000 1.359 119 I HN 0.954 nan 8.210 nan 0.000 0.571 120 G N 4.329 113.185 108.800 0.094 0.000 2.213 120 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.236 120 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.236 120 G C 0.221 175.200 174.900 0.131 0.000 0.991 120 G CA 0.028 45.190 45.100 0.104 0.000 0.629 120 G HN 0.664 nan 8.290 nan 0.000 0.517 121 E N 2.833 123.124 120.200 0.151 0.000 2.366 121 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 121 E C -1.936 174.773 176.600 0.182 0.000 1.015 121 E CA -1.552 54.960 56.400 0.187 0.000 0.906 121 E CB 0.723 30.605 29.700 0.302 0.000 0.979 121 E HN 0.281 nan 8.360 nan 0.000 0.443 122 P HA 0.095 nan 4.420 nan 0.000 0.281 122 P C -1.061 176.339 177.300 0.167 0.000 1.252 122 P CA -0.364 62.867 63.100 0.217 0.000 0.778 122 P CB 1.002 32.758 31.700 0.094 0.000 0.895 123 V N 1.166 121.173 119.914 0.155 0.000 3.114 123 V HA 0.809 4.929 4.120 -0.000 0.000 0.308 123 V C -0.146 175.949 176.094 0.001 0.000 1.168 123 V CA -0.973 61.385 62.300 0.097 0.000 1.015 123 V CB 1.420 33.261 31.823 0.030 0.000 1.050 123 V HN 0.858 nan 8.190 nan 0.000 0.433 124 C N 0.803 120.100 119.300 -0.004 0.000 2.771 124 C HA 1.090 5.550 4.460 -0.000 0.000 0.333 124 C C 0.196 175.147 174.990 -0.066 0.000 1.267 124 C CA 0.003 58.901 59.018 -0.200 0.000 1.721 124 C CB 0.951 28.633 27.740 -0.096 0.000 2.222 124 C HN 2.185 nan 8.230 nan 0.000 0.485 125 A N 0.193 122.878 122.820 -0.225 0.000 2.556 125 A HA 0.757 5.077 4.320 -0.000 0.000 0.294 125 A C -0.836 176.855 177.584 0.179 0.000 1.091 125 A CA -0.547 51.541 52.037 0.084 0.000 0.704 125 A CB 0.850 19.936 19.000 0.143 0.000 1.300 125 A HN 0.921 nan 8.150 nan 0.000 0.406 126 E N 1.033 121.249 120.200 0.026 0.000 2.390 126 E HA 0.257 4.607 4.350 -0.000 0.000 0.261 126 E C -0.132 176.564 176.600 0.159 0.000 1.076 126 E CA -0.434 55.944 56.400 -0.036 0.000 0.905 126 E CB 0.926 30.628 29.700 0.004 0.000 0.984 126 E HN 0.604 nan 8.360 nan 0.000 0.427 130 W N 0.076 121.424 121.300 0.080 0.000 2.158 130 W HA 0.306 4.966 4.660 -0.000 0.000 0.339 130 W C 1.397 178.001 176.519 0.141 0.000 1.294 130 W CA -0.267 57.142 57.345 0.107 0.000 1.231 130 W CB 0.180 29.695 29.460 0.092 0.000 1.143 130 W HN 0.661 nan 8.180 nan 0.000 0.571 131 C N 0.109 119.568 119.300 0.265 0.000 2.475 131 C HA 0.324 4.784 4.460 -0.000 0.000 0.279 131 C C 2.022 177.110 174.990 0.163 0.000 1.322 131 C CA 1.103 60.155 59.018 0.056 0.000 1.734 131 C CB -1.174 26.384 27.740 -0.304 0.000 2.005 131 C HN 1.246 nan 8.230 nan 0.000 0.495 132 G N 0.949 109.941 108.800 0.320 0.000 2.195 132 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 132 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 132 G C 0.509 175.515 174.900 0.178 0.000 0.984 132 G CA 1.183 46.492 45.100 0.347 0.000 0.633 132 G HN 1.089 nan 8.290 nan 0.000 0.525 133 H N -1.327 117.835 119.070 0.153 0.000 3.255 133 H HA 0.491 5.047 4.556 -0.000 0.000 0.256 133 H C 1.754 177.132 175.328 0.083 0.000 1.049 133 H CA 0.404 56.510 56.048 0.096 0.000 1.202 133 H CB -0.864 28.945 29.762 0.080 0.000 1.497 133 H HN 0.936 nan 8.280 nan 0.000 0.503 134 C N 0.430 119.705 119.300 -0.043 0.000 2.639 134 C HA 0.344 4.804 4.460 -0.000 0.000 0.360 134 C C 2.278 177.311 174.990 0.072 0.000 1.351 134 C CA -0.356 58.694 59.018 0.054 0.000 2.408 134 C CB 1.551 29.294 27.740 0.004 0.000 2.517 134 C HN 0.758 nan 8.230 nan 0.000 0.696 135 R N 1.207 121.753 120.500 0.076 0.000 2.080 135 R HA -0.071 4.269 4.340 -0.000 0.000 0.236 135 R C -0.711 175.645 176.300 0.093 0.000 1.137 135 R CA 2.396 58.541 56.100 0.075 0.000 0.943 135 R CB -1.528 28.811 30.300 0.065 0.000 0.846 135 R HN 0.670 nan 8.270 nan 0.000 0.431 136 P HA -0.137 nan 4.420 nan 0.000 0.215 136 P C 1.044 178.422 177.300 0.131 0.000 1.153 136 P CA 1.339 64.543 63.100 0.175 0.000 0.853 136 P CB -0.064 31.745 31.700 0.182 0.000 0.788 137 C N -0.631 118.705 119.300 0.060 0.000 2.432 137 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 137 C C 2.880 177.833 174.990 -0.063 0.000 1.249 137 C CA 1.392 60.394 59.018 -0.026 0.000 1.725 137 C CB -1.810 25.939 27.740 0.015 0.000 2.028 137 C HN 0.229 nan 8.230 nan 0.000 0.477 138 A N 0.080 122.898 122.820 -0.002 0.000 2.067 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 138 A C 1.834 179.396 177.584 -0.036 0.000 1.158 138 A CA 1.323 53.355 52.037 -0.009 0.000 0.661 138 A CB -0.483 18.538 19.000 0.034 0.000 0.801 138 A HN 0.768 nan 8.150 nan 0.000 0.452 139 E N -1.413 118.781 120.200 -0.010 0.000 2.479 139 E HA 0.282 4.632 4.350 -0.000 0.000 0.193 139 E C 0.902 177.282 176.600 -0.367 0.000 1.049 139 E CA 0.212 56.599 56.400 -0.021 0.000 0.870 139 E CB -0.012 29.823 29.700 0.225 0.000 0.944 139 E HN 0.695 nan 8.360 nan 0.000 0.492 140 G N 1.415 109.961 108.800 -0.423 0.000 2.142 140 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.225 140 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.225 140 G C -0.170 174.157 174.900 -0.955 0.000 1.015 140 G CA -0.333 44.352 45.100 -0.691 0.000 0.716 140 G HN 0.205 nan 8.290 nan 0.000 0.508 141 F N 0.404 120.302 119.950 -0.087 0.000 2.471 141 F HA 0.377 4.904 4.527 -0.000 0.000 0.318 141 F C -0.853 174.957 175.800 0.015 0.000 1.308 141 F CA -2.251 55.764 58.000 0.025 0.000 1.162 141 F CB 1.421 40.484 39.000 0.106 0.000 1.383 141 F HN -0.026 nan 8.300 nan 0.000 0.552 142 P HA -0.100 nan 4.420 nan 0.000 0.229 142 P C 0.763 178.073 177.300 0.017 0.000 1.160 142 P CA 1.045 64.063 63.100 -0.136 0.000 0.777 142 P CB 0.361 31.640 31.700 -0.702 0.000 0.814 143 N N -0.261 118.453 118.700 0.023 0.000 2.609 143 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 143 N C 0.734 175.962 175.510 -0.471 0.000 1.157 143 N CA 0.863 53.816 53.050 -0.160 0.000 0.918 143 N CB -0.359 38.030 38.487 -0.163 0.000 0.978 143 N HN 0.475 nan 8.380 nan 0.000 0.448 144 H N -1.306 117.831 119.070 0.112 0.000 2.767 144 H HA 0.094 4.650 4.556 -0.000 0.000 0.260 144 H C 0.160 175.541 175.328 0.087 0.000 1.172 144 H CA -0.576 55.526 56.048 0.090 0.000 1.048 144 H CB -0.218 29.588 29.762 0.073 0.000 1.697 144 H HN 0.064 nan 8.280 nan 0.000 0.606 145 C N 2.479 121.869 119.300 0.150 0.000 2.275 145 C HA -0.090 4.370 4.460 -0.000 0.000 0.391 145 C C 1.871 176.927 174.990 0.110 0.000 1.503 145 C CA 0.563 59.663 59.018 0.137 0.000 1.502 145 C CB -0.135 27.716 27.740 0.184 0.000 2.529 145 C HN 0.596 nan 8.230 nan 0.000 0.588 146 E N 2.428 122.673 120.200 0.074 0.000 2.435 146 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 146 E C 0.314 176.956 176.600 0.069 0.000 1.029 146 E CA 0.563 56.991 56.400 0.046 0.000 0.865 146 E CB 0.073 29.792 29.700 0.031 0.000 0.833 146 E HN 0.666 nan 8.360 nan 0.000 0.510 147 N N 1.085 119.838 118.700 0.089 0.000 2.599 147 N HA 0.104 4.844 4.740 -0.000 0.000 0.309 147 N C -0.828 174.772 175.510 0.149 0.000 1.743 147 N CA -0.204 52.917 53.050 0.119 0.000 0.918 147 N CB 0.790 39.327 38.487 0.083 0.000 1.339 147 N HN 0.047 nan 8.380 nan 0.000 0.493 148 L N 1.118 122.468 121.223 0.210 0.000 2.416 148 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 148 L C 0.091 177.036 176.870 0.124 0.000 1.161 148 L CA 0.345 55.292 54.840 0.179 0.000 0.845 148 L CB 0.365 42.566 42.059 0.236 0.000 1.119 148 L HN 0.120 nan 8.230 nan 0.000 0.464 149 N N 3.438 122.146 118.700 0.014 0.000 2.457 149 N HA 0.471 5.210 4.740 -0.000 0.000 0.290 149 N C -1.294 174.145 175.510 -0.119 0.000 1.232 149 N CA -0.667 52.350 53.050 -0.053 0.000 0.852 149 N CB 1.684 40.147 38.487 -0.041 0.000 1.313 149 N HN 0.586 nan 8.380 nan 0.000 0.522 150 E N 1.002 121.133 120.200 -0.115 0.000 2.260 150 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 150 E C -1.005 175.618 176.600 0.039 0.000 0.887 150 E CA -0.687 55.656 56.400 -0.096 0.000 0.777 150 E CB 2.323 31.878 29.700 -0.241 0.000 1.205 150 E HN 0.268 nan 8.360 nan 0.000 0.414 151 L N 2.578 123.816 121.223 0.025 0.000 2.513 151 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 151 L C 1.137 178.090 176.870 0.139 0.000 1.187 151 L CA 1.766 56.633 54.840 0.044 0.000 0.895 151 L CB 0.173 42.254 42.059 0.037 0.000 1.147 151 L HN 0.859 nan 8.230 nan 0.000 0.483 152 G N 2.934 111.739 108.800 0.008 0.000 2.148 152 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 152 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 152 G C 0.406 175.093 174.900 -0.356 0.000 0.981 152 G CA 0.752 45.777 45.100 -0.125 0.000 0.670 152 G HN 0.627 nan 8.290 nan 0.000 0.528 153 F N -0.302 119.587 119.950 -0.102 0.000 2.421 153 F HA 0.249 4.776 4.527 -0.000 0.000 0.270 153 F C 1.815 177.503 175.800 -0.186 0.000 0.894 153 F CA 0.633 58.547 58.000 -0.145 0.000 1.128 153 F CB -0.054 38.826 39.000 -0.199 0.000 1.011 153 F HN 0.255 nan 8.300 nan 0.000 0.788 154 N N -0.267 118.450 118.700 0.028 0.000 2.118 154 N HA 0.152 4.892 4.740 -0.000 0.000 0.226 154 N C -0.932 174.559 175.510 -0.031 0.000 1.305 154 N CA 0.392 53.412 53.050 -0.051 0.000 0.890 154 N CB 0.792 39.231 38.487 -0.080 0.000 1.118 154 N HN 0.035 nan 8.380 nan 0.000 0.511 155 V N 1.566 121.466 119.914 -0.023 0.000 2.540 155 V HA 0.268 4.387 4.120 -0.000 0.000 0.302 155 V C -0.673 175.393 176.094 -0.047 0.000 1.035 155 V CA -0.935 61.345 62.300 -0.033 0.000 0.873 155 V CB 1.900 33.698 31.823 -0.041 0.000 0.992 155 V HN 0.009 nan 8.190 nan 0.000 0.428 156 D N 3.471 123.839 120.400 -0.053 0.000 2.586 156 D HA 0.232 4.871 4.640 -0.000 0.000 0.234 156 D C 0.543 176.775 176.300 -0.113 0.000 1.132 156 D CA 0.893 54.849 54.000 -0.073 0.000 0.860 156 D CB 1.446 42.210 40.800 -0.060 0.000 1.159 156 D HN 0.754 nan 8.370 nan 0.000 0.490 157 G N 0.474 109.186 108.800 -0.147 0.000 2.782 157 G HA2 0.501 4.461 3.960 -0.000 0.000 0.201 157 G HA3 0.501 4.461 3.960 -0.000 0.000 0.201 157 G C 0.247 174.938 174.900 -0.348 0.000 1.374 157 G CA 0.027 44.981 45.100 -0.242 0.000 1.039 157 G HN 0.440 nan 8.290 nan 0.000 0.576 158 A N -1.191 121.321 122.820 -0.514 0.000 2.430 158 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 158 A C 0.111 177.465 177.584 -0.384 0.000 1.254 158 A CA -0.352 51.316 52.037 -0.615 0.000 0.914 158 A CB -0.045 18.281 19.000 -1.122 0.000 0.998 158 A HN 0.276 nan 8.150 nan 0.000 0.515 159 F N 1.446 121.283 119.950 -0.189 0.000 2.678 159 F HA 0.547 5.074 4.527 -0.000 0.000 0.358 159 F C 0.862 176.586 175.800 -0.127 0.000 1.256 159 F CA -0.134 57.782 58.000 -0.140 0.000 1.278 159 F CB -0.650 38.276 39.000 -0.123 0.000 1.681 159 F HN 0.306 nan 8.300 nan 0.000 0.661 160 A N 0.697 123.525 122.820 0.013 0.000 2.564 160 A HA 0.544 4.864 4.320 -0.000 0.000 0.291 160 A C 0.642 178.172 177.584 -0.089 0.000 1.102 160 A CA -0.704 51.313 52.037 -0.032 0.000 0.660 160 A CB 0.891 19.856 19.000 -0.058 0.000 1.283 160 A HN 0.326 nan 8.150 nan 0.000 0.430 161 E N -0.992 119.154 120.200 -0.090 0.000 2.170 161 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 161 E C -0.821 175.451 176.600 -0.547 0.000 0.981 161 E CA 1.173 57.418 56.400 -0.259 0.000 0.830 161 E CB 0.099 29.718 29.700 -0.136 0.000 0.775 161 E HN 0.542 nan 8.360 nan 0.000 0.470 162 Y N -0.912 119.345 120.300 -0.071 0.000 2.524 162 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 162 Y C -0.597 175.234 175.900 -0.115 0.000 1.005 162 Y CA -1.048 57.005 58.100 -0.078 0.000 1.025 162 Y CB 2.091 40.517 38.460 -0.057 0.000 1.275 162 Y HN -0.290 nan 8.280 nan 0.000 0.460 163 V N 3.368 123.288 119.914 0.011 0.000 2.841 163 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 163 V C -1.352 174.725 176.094 -0.028 0.000 1.090 163 V CA -0.891 61.354 62.300 -0.093 0.000 0.930 163 V CB 1.970 33.588 31.823 -0.341 0.000 1.014 163 V HN 0.698 nan 8.190 nan 0.000 0.425 164 K N 5.229 125.609 120.400 -0.033 0.000 2.185 164 K HA 0.725 5.045 4.320 -0.000 0.000 0.269 164 K C -1.130 175.471 176.600 0.002 0.000 0.987 164 K CA -0.245 56.036 56.287 -0.010 0.000 0.865 164 K CB 1.534 34.027 32.500 -0.012 0.000 1.090 164 K HN 0.858 nan 8.250 nan 0.000 0.450 165 V N -0.190 119.743 119.914 0.031 0.000 3.114 165 V HA 0.408 4.528 4.120 -0.000 0.000 0.308 165 V C -0.315 175.814 176.094 0.059 0.000 1.168 165 V CA -1.209 61.143 62.300 0.086 0.000 1.015 165 V CB 1.728 33.654 31.823 0.171 0.000 1.050 165 V HN 0.785 nan 8.190 nan 0.000 0.433 166 D N 1.304 121.760 120.400 0.093 0.000 2.414 166 D HA 0.296 4.935 4.640 -0.000 0.000 0.242 166 D C 1.300 177.509 176.300 -0.153 0.000 1.129 166 D CA 0.742 54.690 54.000 -0.086 0.000 0.885 166 D CB 2.154 42.788 40.800 -0.277 0.000 1.198 166 D HN 0.964 nan 8.370 nan 0.000 0.437 167 A N 4.680 127.428 122.820 -0.120 0.000 1.978 167 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 167 A C 1.965 179.476 177.584 -0.122 0.000 1.170 167 A CA 1.805 53.834 52.037 -0.013 0.000 0.636 167 A CB -0.432 18.656 19.000 0.146 0.000 0.810 167 A HN 0.768 nan 8.150 nan 0.000 0.448 168 K N -1.622 118.563 120.400 -0.359 0.000 2.442 168 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 168 K C 0.883 177.159 176.600 -0.542 0.000 1.042 168 K CA 1.313 57.323 56.287 -0.461 0.000 0.958 168 K CB -0.355 31.829 32.500 -0.526 0.000 0.766 168 K HN 0.513 nan 8.250 nan 0.000 0.474 169 Y N 1.078 121.241 120.300 -0.229 0.000 2.478 169 Y HA 0.339 4.889 4.550 -0.000 0.000 0.261 169 Y C 1.126 176.930 175.900 -0.161 0.000 1.127 169 Y CA -0.429 57.563 58.100 -0.179 0.000 1.288 169 Y CB 0.090 38.449 38.460 -0.169 0.000 1.084 169 Y HN 0.106 nan 8.280 nan 0.000 0.530 170 A N -0.483 122.288 122.820 -0.083 0.000 2.304 170 A HA 0.543 4.863 4.320 -0.000 0.000 0.301 170 A C -1.356 176.147 177.584 -0.136 0.000 1.132 170 A CA -0.318 51.706 52.037 -0.021 0.000 0.819 170 A CB 0.162 19.113 19.000 -0.081 0.000 1.094 170 A HN 0.392 nan 8.150 nan 0.000 0.492 171 W N 0.819 122.254 121.300 0.225 0.000 2.883 171 W HA 0.516 5.176 4.660 -0.000 0.000 0.335 171 W C 0.501 177.138 176.519 0.198 0.000 1.083 171 W CA -0.279 57.207 57.345 0.234 0.000 1.233 171 W CB 2.061 31.690 29.460 0.283 0.000 1.412 171 W HN 0.689 nan 8.180 nan 0.000 0.490 172 S N 2.562 118.512 115.700 0.416 0.000 2.549 172 S HA 0.229 4.698 4.470 -0.000 0.000 0.283 172 S C 0.374 175.086 174.600 0.187 0.000 1.320 172 S CA -0.109 58.259 58.200 0.280 0.000 1.058 172 S CB 0.397 63.720 63.200 0.204 0.000 0.882 172 S HN 0.568 nan 8.310 nan 0.000 0.498 173 L N 5.477 126.765 121.223 0.109 0.000 2.741 173 L HA 0.289 4.629 4.340 -0.000 0.000 0.237 173 L C 2.211 179.075 176.870 -0.010 0.000 1.178 173 L CA -0.186 54.660 54.840 0.009 0.000 0.973 173 L CB -0.190 41.824 42.059 -0.074 0.000 1.255 173 L HN 0.667 nan 8.230 nan 0.000 0.498 174 R N 0.623 121.144 120.500 0.035 0.000 2.120 174 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 174 R C 1.546 177.854 176.300 0.012 0.000 1.123 174 R CA 1.242 57.355 56.100 0.023 0.000 0.975 174 R CB -0.060 30.266 30.300 0.043 0.000 0.866 174 R HN 0.480 nan 8.270 nan 0.000 0.446 175 E N 0.568 120.779 120.200 0.018 0.000 2.267 175 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 175 E C 1.645 178.260 176.600 0.025 0.000 0.998 175 E CA 0.790 57.201 56.400 0.018 0.000 0.830 175 E CB -0.031 29.679 29.700 0.016 0.000 0.751 175 E HN 0.351 nan 8.360 nan 0.000 0.491 176 L N 0.709 121.937 121.223 0.009 0.000 2.492 176 L HA 0.047 4.387 4.340 -0.000 0.000 0.223 176 L C 0.521 177.432 176.870 0.069 0.000 1.132 176 L CA 0.101 54.981 54.840 0.067 0.000 0.850 176 L CB -0.163 41.857 42.059 -0.065 0.000 0.966 176 L HN 0.000 nan 8.230 nan 0.000 0.454 177 E N 0.680 120.885 120.200 0.008 0.000 2.417 177 E HA 0.171 4.521 4.350 -0.000 0.000 0.261 177 E C 1.079 177.685 176.600 0.011 0.000 1.000 177 E CA 0.659 57.058 56.400 -0.002 0.000 0.919 177 E CB 0.494 30.189 29.700 -0.008 0.000 0.955 177 E HN 0.317 nan 8.360 nan 0.000 0.455 178 G N 1.962 110.766 108.800 0.006 0.000 2.199 178 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 178 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 178 G C 0.833 175.716 174.900 -0.029 0.000 0.982 178 G CA 0.351 45.447 45.100 -0.008 0.000 0.632 178 G HN 0.440 nan 8.290 nan 0.000 0.529 179 V N -1.131 118.771 119.914 -0.019 0.000 2.581 179 V HA 0.335 4.455 4.120 -0.000 0.000 0.240 179 V C 0.838 176.771 176.094 -0.269 0.000 1.054 179 V CA 1.151 63.380 62.300 -0.119 0.000 1.076 179 V CB -0.086 31.708 31.823 -0.047 0.000 0.748 179 V HN 0.298 nan 8.190 nan 0.000 0.474 180 Y N 0.853 121.113 120.300 -0.066 0.000 2.328 180 Y HA 0.521 5.070 4.550 -0.000 0.000 0.336 180 Y C 0.241 176.094 175.900 -0.077 0.000 0.960 180 Y CA -1.007 57.049 58.100 -0.074 0.000 1.134 180 Y CB 0.967 39.366 38.460 -0.101 0.000 1.166 180 Y HN 0.091 nan 8.280 nan 0.000 0.464 181 E N 2.237 122.471 120.200 0.056 0.000 2.283 181 E HA 0.356 4.706 4.350 -0.000 0.000 0.278 181 E C 0.887 177.514 176.600 0.045 0.000 1.027 181 E CA 0.451 56.869 56.400 0.030 0.000 0.843 181 E CB 1.548 31.256 29.700 0.012 0.000 1.062 181 E HN 0.887 nan 8.360 nan 0.000 0.401 182 G N 4.982 113.807 108.800 0.042 0.000 2.660 182 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.321 182 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.321 182 G C 0.750 175.729 174.900 0.130 0.000 1.246 182 G CA 0.661 45.812 45.100 0.085 0.000 1.000 182 G HN 0.583 nan 8.290 nan 0.000 0.550 183 D N 0.623 121.121 120.400 0.164 0.000 2.219 183 D HA 0.003 4.642 4.640 -0.000 0.000 0.205 183 D C 2.635 179.034 176.300 0.165 0.000 0.970 183 D CA 0.972 55.111 54.000 0.233 0.000 0.851 183 D CB -0.229 40.658 40.800 0.144 0.000 0.943 183 D HN 0.492 nan 8.370 nan 0.000 0.488 184 R N 0.158 120.721 120.500 0.104 0.000 2.127 184 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 184 R C 2.357 178.671 176.300 0.023 0.000 1.134 184 R CA 0.392 56.554 56.100 0.104 0.000 0.975 184 R CB -0.369 30.028 30.300 0.162 0.000 0.865 184 R HN 0.225 nan 8.270 nan 0.000 0.447 185 L N 0.007 121.189 121.223 -0.069 0.000 2.042 185 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 185 L C 1.644 178.256 176.870 -0.430 0.000 1.076 185 L CA 1.584 56.228 54.840 -0.326 0.000 0.749 185 L CB -0.133 41.626 42.059 -0.499 0.000 0.893 185 L HN 0.040 nan 8.230 nan 0.000 0.432 186 F N -0.664 119.246 119.950 -0.067 0.000 2.234 186 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 186 F C 2.189 177.933 175.800 -0.092 0.000 1.089 186 F CA 0.833 58.788 58.000 -0.074 0.000 1.343 186 F CB -0.618 38.359 39.000 -0.037 0.000 1.040 186 F HN -0.049 nan 8.300 nan 0.000 0.498 187 L N -0.100 121.173 121.223 0.084 0.000 2.013 187 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 187 L C 2.745 179.560 176.870 -0.091 0.000 1.073 187 L CA 1.494 56.339 54.840 0.008 0.000 0.753 187 L CB -1.176 40.896 42.059 0.022 0.000 0.890 187 L HN 0.188 nan 8.230 nan 0.000 0.432 188 A N 0.243 122.932 122.820 -0.219 0.000 1.902 188 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 188 A C 2.421 179.821 177.584 -0.307 0.000 1.181 188 A CA 1.660 53.471 52.037 -0.375 0.000 0.623 188 A CB -1.273 17.181 19.000 -0.909 0.000 0.818 188 A HN 0.457 nan 8.150 nan 0.000 0.443 189 G N 0.147 108.787 108.800 -0.266 0.000 2.442 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 189 G C 1.915 176.715 174.900 -0.166 0.000 1.141 189 G CA 1.833 46.813 45.100 -0.199 0.000 0.763 189 G HN 0.933 nan 8.290 nan 0.000 0.554 190 S N -0.008 115.631 115.700 -0.102 0.000 2.474 190 S HA 0.120 4.589 4.470 -0.000 0.000 0.235 190 S C 1.967 176.504 174.600 -0.106 0.000 0.997 190 S CA 0.644 58.798 58.200 -0.076 0.000 0.949 190 S CB -0.165 63.026 63.200 -0.016 0.000 0.766 190 S HN 0.262 nan 8.310 nan 0.000 0.517 191 L N 0.910 122.050 121.223 -0.139 0.000 2.607 191 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 191 L C 1.858 178.603 176.870 -0.209 0.000 1.123 191 L CA -0.107 54.650 54.840 -0.139 0.000 0.890 191 L CB 0.137 42.126 42.059 -0.117 0.000 1.103 191 L HN 0.175 nan 8.230 nan 0.000 0.468 192 V N -0.347 119.383 119.914 -0.307 0.000 2.379 192 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 192 V C 2.526 178.249 176.094 -0.618 0.000 1.044 192 V CA 1.618 63.605 62.300 -0.522 0.000 1.036 192 V CB -0.258 31.143 31.823 -0.703 0.000 0.664 192 V HN 0.473 nan 8.190 nan 0.000 0.453 193 E N 0.780 120.726 120.200 -0.423 0.000 2.023 193 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 193 E C -0.045 176.496 176.600 -0.098 0.000 1.003 193 E CA 2.201 58.463 56.400 -0.230 0.000 0.809 193 E CB -1.231 28.448 29.700 -0.035 0.000 0.755 193 E HN 0.459 nan 8.360 nan 0.000 0.449 194 P HA -0.066 nan 4.420 nan 0.000 0.220 194 P C 1.328 178.640 177.300 0.021 0.000 1.148 194 P CA 1.383 64.505 63.100 0.037 0.000 0.803 194 P CB -0.253 31.467 31.700 0.034 0.000 0.782 195 T N -0.488 114.033 114.554 -0.056 0.000 2.867 195 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 195 T C 2.050 176.757 174.700 0.011 0.000 1.057 195 T CA 1.486 63.564 62.100 -0.038 0.000 1.136 195 T CB -0.575 68.229 68.868 -0.106 0.000 0.874 195 T HN 0.147 nan 8.240 nan 0.000 0.466 196 S N 0.785 116.451 115.700 -0.056 0.000 2.428 196 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 196 S C 2.283 177.024 174.600 0.236 0.000 1.014 196 S CA 0.332 58.563 58.200 0.051 0.000 0.957 196 S CB -0.315 62.878 63.200 -0.011 0.000 0.784 196 S HN 0.259 nan 8.310 nan 0.000 0.499 197 V N 2.207 122.259 119.914 0.230 0.000 2.255 197 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 197 V C 2.701 178.913 176.094 0.196 0.000 1.051 197 V CA 1.873 64.322 62.300 0.248 0.000 1.018 197 V CB -1.214 30.749 31.823 0.232 0.000 0.641 197 V HN 0.544 nan 8.190 nan 0.000 0.445 198 A N -1.154 121.763 122.820 0.160 0.000 1.883 198 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 198 A C 2.167 179.838 177.584 0.145 0.000 1.186 198 A CA 2.236 54.352 52.037 0.132 0.000 0.624 198 A CB -0.841 18.220 19.000 0.101 0.000 0.822 198 A HN 0.623 nan 8.150 nan 0.000 0.444 199 Y N 1.017 121.344 120.300 0.045 0.000 2.145 199 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 199 Y C 2.325 178.257 175.900 0.053 0.000 1.145 199 Y CA 2.182 60.302 58.100 0.034 0.000 1.148 199 Y CB -0.507 37.959 38.460 0.008 0.000 0.981 199 Y HN 0.475 nan 8.280 nan 0.000 0.507 200 N N 0.066 118.971 118.700 0.342 0.000 2.149 200 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 200 N C 1.812 177.401 175.510 0.130 0.000 1.019 200 N CA 1.658 54.852 53.050 0.240 0.000 0.857 200 N CB -0.492 38.139 38.487 0.241 0.000 0.997 200 N HN 0.440 nan 8.380 nan 0.000 0.426 201 A N -0.130 122.763 122.820 0.123 0.000 1.898 201 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 201 A C 2.320 179.933 177.584 0.049 0.000 1.181 201 A CA 2.016 54.109 52.037 0.093 0.000 0.620 201 A CB -0.815 18.249 19.000 0.107 0.000 0.819 201 A HN 0.321 nan 8.150 nan 0.000 0.442 202 V N -3.668 116.249 119.914 0.004 0.000 2.992 202 V HA 0.086 4.206 4.120 -0.000 0.000 0.250 202 V C 1.903 177.935 176.094 -0.103 0.000 1.090 202 V CA 0.768 63.044 62.300 -0.040 0.000 1.101 202 V CB -0.427 31.364 31.823 -0.052 0.000 0.743 202 V HN 0.308 nan 8.190 nan 0.000 0.468 203 I N 0.305 120.761 120.570 -0.191 0.000 2.685 203 I HA 0.103 4.273 4.170 -0.000 0.000 0.251 203 I C 2.505 178.567 176.117 -0.092 0.000 1.102 203 I CA 1.205 62.362 61.300 -0.238 0.000 1.442 203 I CB -0.600 37.031 38.000 -0.615 0.000 1.194 203 I HN 0.177 nan 8.210 nan 0.000 0.448 204 V N 1.383 121.275 119.914 -0.037 0.000 2.273 204 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 204 V C 2.698 178.767 176.094 -0.042 0.000 1.035 204 V CA 1.458 63.733 62.300 -0.042 0.000 1.013 204 V CB -0.609 31.164 31.823 -0.085 0.000 0.652 204 V HN 0.277 nan 8.190 nan 0.000 0.452 205 R N 0.722 121.217 120.500 -0.008 0.000 2.062 205 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 205 R C 2.421 178.734 176.300 0.022 0.000 1.125 205 R CA 1.420 57.528 56.100 0.013 0.000 0.966 205 R CB -1.383 28.946 30.300 0.048 0.000 0.861 205 R HN 0.550 nan 8.270 nan 0.000 0.433 206 G N -0.517 108.297 108.800 0.024 0.000 2.471 206 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 206 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 206 G C 0.977 175.889 174.900 0.020 0.000 1.125 206 G CA 1.062 46.182 45.100 0.034 0.000 0.775 206 G HN 0.529 nan 8.290 nan 0.000 0.548 207 G N -1.520 107.280 108.800 -0.000 0.000 2.175 207 G HA2 0.237 4.197 3.960 -0.000 0.000 0.244 207 G HA3 0.237 4.197 3.960 -0.000 0.000 0.244 207 G C 1.210 176.099 174.900 -0.018 0.000 0.982 207 G CA 0.595 45.694 45.100 -0.001 0.000 0.641 207 G HN 2.082 nan 8.290 nan 0.000 0.527 208 G N -0.499 108.276 108.800 -0.041 0.000 2.697 208 G HA2 0.172 4.132 3.960 -0.000 0.000 0.240 208 G HA3 0.172 4.132 3.960 -0.000 0.000 0.240 208 G C 0.171 175.048 174.900 -0.039 0.000 1.346 208 G CA 0.507 45.569 45.100 -0.062 0.000 0.887 208 G HN 2.090 nan 8.290 nan 0.000 0.569 209 I N -3.375 117.170 120.570 -0.042 0.000 3.145 209 I HA 0.854 5.024 4.170 -0.000 0.000 0.313 209 I C 0.149 176.251 176.117 -0.025 0.000 1.122 209 I CA -1.565 59.715 61.300 -0.032 0.000 0.987 209 I CB 2.003 39.978 38.000 -0.042 0.000 1.236 209 I HN 0.656 nan 8.210 nan 0.000 0.453 210 R N 1.554 122.042 120.500 -0.020 0.000 2.404 210 R HA 0.465 4.805 4.340 -0.000 0.000 0.291 210 R C -2.519 173.768 176.300 -0.022 0.000 1.025 210 R CA -1.597 54.493 56.100 -0.017 0.000 0.991 210 R CB 0.690 30.982 30.300 -0.012 0.000 1.053 210 R HN 0.372 nan 8.270 nan 0.000 0.479 211 P HA -0.037 nan 4.420 nan 0.000 0.264 211 P C 0.581 177.867 177.300 -0.025 0.000 1.193 211 P CA 0.928 64.014 63.100 -0.023 0.000 0.763 211 P CB 0.618 32.307 31.700 -0.019 0.000 0.810 212 G N 1.936 110.718 108.800 -0.030 0.000 2.232 212 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 212 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 212 G C 0.045 174.925 174.900 -0.033 0.000 0.996 212 G CA -0.363 44.720 45.100 -0.029 0.000 0.626 212 G HN 0.490 nan 8.290 nan 0.000 0.509 213 D N 1.352 121.730 120.400 -0.037 0.000 2.368 213 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 213 D C 0.422 176.687 176.300 -0.058 0.000 1.169 213 D CA 0.036 54.008 54.000 -0.045 0.000 0.906 213 D CB 0.407 41.180 40.800 -0.046 0.000 1.187 213 D HN 0.234 nan 8.370 nan 0.000 0.435 214 N N -0.109 118.547 118.700 -0.074 0.000 2.487 214 N HA 0.436 5.176 4.740 -0.000 0.000 0.292 214 N C -0.557 174.863 175.510 -0.151 0.000 1.108 214 N CA -0.514 52.479 53.050 -0.095 0.000 0.956 214 N CB 1.849 40.282 38.487 -0.091 0.000 1.176 214 N HN 0.186 nan 8.380 nan 0.000 0.484 215 V N -1.531 118.291 119.914 -0.153 0.000 2.876 215 V HA 0.738 4.857 4.120 -0.000 0.000 0.312 215 V C -0.619 175.350 176.094 -0.209 0.000 1.085 215 V CA -0.789 61.389 62.300 -0.204 0.000 0.945 215 V CB 1.872 33.623 31.823 -0.119 0.000 1.017 215 V HN 0.233 nan 8.190 nan 0.000 0.428 216 V N 4.838 124.575 119.914 -0.296 0.000 2.483 216 V HA 0.567 4.687 4.120 -0.000 0.000 0.297 216 V C -0.423 175.694 176.094 0.037 0.000 1.027 216 V CA -0.266 61.956 62.300 -0.130 0.000 0.855 216 V CB 1.554 33.267 31.823 -0.183 0.000 0.995 216 V HN 0.838 nan 8.190 nan 0.000 0.424 217 I N 5.834 126.467 120.570 0.105 0.000 2.362 217 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 217 I C -0.879 175.345 176.117 0.178 0.000 0.994 217 I CA -0.487 60.891 61.300 0.130 0.000 1.158 217 I CB 1.719 39.771 38.000 0.086 0.000 1.315 217 I HN 0.376 nan 8.210 nan 0.000 0.451 218 L N 6.588 127.915 121.223 0.173 0.000 2.262 218 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 218 L C 0.380 177.313 176.870 0.104 0.000 1.035 218 L CA -0.136 54.784 54.840 0.132 0.000 0.820 218 L CB 1.055 43.159 42.059 0.074 0.000 1.204 218 L HN 0.809 nan 8.230 nan 0.000 0.424 219 G N 1.776 110.634 108.800 0.097 0.000 3.367 219 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 219 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 219 G C 0.049 175.001 174.900 0.087 0.000 1.146 219 G CA -0.534 44.618 45.100 0.088 0.000 0.913 219 G HN 0.874 nan 8.290 nan 0.000 0.554 220 G N 0.761 109.609 108.800 0.080 0.000 3.936 220 G HA2 0.665 4.625 3.960 -0.000 0.000 0.296 220 G HA3 0.665 4.625 3.960 -0.000 0.000 0.296 220 G C 0.956 175.896 174.900 0.066 0.000 1.121 220 G CA 0.946 46.089 45.100 0.071 0.000 0.899 220 G HN 1.335 nan 8.290 nan 0.000 0.542 221 G N 0.574 109.418 108.800 0.072 0.000 2.611 221 G HA2 0.363 4.322 3.960 -0.000 0.000 0.273 221 G HA3 0.363 4.322 3.960 -0.000 0.000 0.273 221 G C -0.924 174.015 174.900 0.064 0.000 1.305 221 G CA -0.773 44.368 45.100 0.069 0.000 1.010 221 G HN -0.002 nan 8.290 nan 0.000 0.509 222 P HA -0.096 nan 4.420 nan 0.000 0.216 222 P C 1.919 179.255 177.300 0.060 0.000 1.150 222 P CA 0.868 63.999 63.100 0.052 0.000 0.837 222 P CB 0.108 31.836 31.700 0.046 0.000 0.786 223 I N -0.857 119.759 120.570 0.078 0.000 2.142 223 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 223 I C 2.559 178.724 176.117 0.080 0.000 1.078 223 I CA 1.893 63.245 61.300 0.087 0.000 1.343 223 I CB -1.318 36.747 38.000 0.108 0.000 1.046 223 I HN -0.003 nan 8.210 nan 0.000 0.405 224 G N 0.903 109.752 108.800 0.081 0.000 2.442 224 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 224 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 224 G C 1.718 176.656 174.900 0.063 0.000 1.141 224 G CA 0.582 45.728 45.100 0.077 0.000 0.763 224 G HN 0.268 nan 8.290 nan 0.000 0.554 225 L N 0.464 121.721 121.223 0.057 0.000 2.093 225 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 225 L C 3.406 180.301 176.870 0.042 0.000 1.085 225 L CA 0.928 55.796 54.840 0.046 0.000 0.755 225 L CB -0.402 41.682 42.059 0.041 0.000 0.904 225 L HN 0.321 nan 8.230 nan 0.000 0.435 226 A N 0.135 122.981 122.820 0.043 0.000 1.902 226 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 226 A C 2.545 180.156 177.584 0.046 0.000 1.181 226 A CA 1.644 53.705 52.037 0.039 0.000 0.623 226 A CB -0.673 18.351 19.000 0.041 0.000 0.818 226 A HN 0.390 nan 8.150 nan 0.000 0.443 227 A N -0.515 122.335 122.820 0.050 0.000 1.940 227 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 227 A C 2.232 179.834 177.584 0.030 0.000 1.176 227 A CA 1.831 53.891 52.037 0.038 0.000 0.631 227 A CB -0.943 18.084 19.000 0.045 0.000 0.814 227 A HN 0.381 nan 8.150 nan 0.000 0.446 228 V N -0.194 119.742 119.914 0.036 0.000 2.255 228 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 228 V C 3.085 179.205 176.094 0.043 0.000 1.051 228 V CA 2.108 64.425 62.300 0.029 0.000 1.018 228 V CB -1.304 30.536 31.823 0.028 0.000 0.641 228 V HN 0.639 nan 8.190 nan 0.000 0.445 229 A N -0.184 122.673 122.820 0.062 0.000 1.883 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 229 A C 2.175 179.847 177.584 0.147 0.000 1.186 229 A CA 2.230 54.335 52.037 0.113 0.000 0.624 229 A CB -0.626 18.416 19.000 0.069 0.000 0.822 229 A HN 0.507 nan 8.150 nan 0.000 0.444 230 I N -0.525 120.088 120.570 0.073 0.000 2.179 230 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 230 I C 2.345 178.489 176.117 0.044 0.000 1.088 230 I CA 1.212 62.544 61.300 0.054 0.000 1.357 230 I CB -0.242 37.761 38.000 0.005 0.000 1.051 230 I HN 0.278 nan 8.210 nan 0.000 0.409 231 L N -0.020 121.211 121.223 0.014 0.000 2.156 231 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 231 L C 2.480 179.347 176.870 -0.005 0.000 1.095 231 L CA 0.753 55.585 54.840 -0.014 0.000 0.770 231 L CB -0.390 41.651 42.059 -0.030 0.000 0.914 231 L HN 0.118 nan 8.230 nan 0.000 0.439 232 K N 0.102 120.510 120.400 0.013 0.000 2.002 232 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 232 K C 2.026 178.596 176.600 -0.050 0.000 1.048 232 K CA 1.670 57.940 56.287 -0.028 0.000 0.930 232 K CB -0.293 32.182 32.500 -0.041 0.000 0.714 232 K HN 0.227 nan 8.250 nan 0.000 0.438 233 H N -0.944 118.114 119.070 -0.020 0.000 2.457 233 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 233 H C 1.344 176.663 175.328 -0.015 0.000 1.092 233 H CA 1.457 57.499 56.048 -0.010 0.000 1.309 233 H CB -0.050 29.717 29.762 0.008 0.000 1.382 233 H HN 0.328 nan 8.280 nan 0.000 0.535 234 A N -0.523 122.336 122.820 0.064 0.000 2.238 234 A HA 0.308 4.628 4.320 -0.000 0.000 0.208 234 A C 1.879 179.455 177.584 -0.013 0.000 1.177 234 A CA 0.871 52.916 52.037 0.013 0.000 0.804 234 A CB -0.330 18.654 19.000 -0.027 0.000 0.823 234 A HN 0.538 nan 8.150 nan 0.000 0.482 235 G N -2.027 106.757 108.800 -0.027 0.000 2.134 235 G HA2 0.151 4.111 3.960 -0.000 0.000 0.209 235 G HA3 0.151 4.111 3.960 -0.000 0.000 0.209 235 G C 0.332 175.206 174.900 -0.045 0.000 0.993 235 G CA 0.064 45.140 45.100 -0.040 0.000 0.669 235 G HN 1.555 nan 8.290 nan 0.000 0.519 236 A N 0.569 123.360 122.820 -0.048 0.000 2.545 236 A HA 0.650 4.970 4.320 -0.000 0.000 0.253 236 A C 1.701 179.251 177.584 -0.057 0.000 1.074 236 A CA 1.537 53.542 52.037 -0.053 0.000 0.760 236 A CB 0.480 19.446 19.000 -0.056 0.000 1.005 236 A HN 1.625 nan 8.150 nan 0.000 0.506 237 S N 2.578 118.248 115.700 -0.051 0.000 2.356 237 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 237 S C 0.798 175.367 174.600 -0.052 0.000 1.032 237 S CA 1.648 59.820 58.200 -0.047 0.000 1.005 237 S CB -0.234 62.945 63.200 -0.034 0.000 0.867 237 S HN 0.705 nan 8.310 nan 0.000 0.449 238 K N 0.702 121.075 120.400 -0.045 0.000 2.426 238 K HA 0.578 4.898 4.320 -0.000 0.000 0.254 238 K C -1.792 174.776 176.600 -0.053 0.000 0.936 238 K CA -0.548 55.714 56.287 -0.042 0.000 0.801 238 K CB 2.438 34.955 32.500 0.029 0.000 1.139 238 K HN 0.029 nan 8.250 nan 0.000 0.424 239 V N 5.197 125.067 119.914 -0.074 0.000 2.347 239 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 239 V C -0.389 175.677 176.094 -0.046 0.000 1.021 239 V CA -0.684 61.580 62.300 -0.060 0.000 0.847 239 V CB 0.900 32.688 31.823 -0.058 0.000 0.990 239 V HN 0.639 nan 8.190 nan 0.000 0.444 240 I N 6.028 126.593 120.570 -0.009 0.000 2.389 240 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 240 I C -0.597 175.561 176.117 0.069 0.000 0.999 240 I CA -0.476 60.845 61.300 0.035 0.000 1.129 240 I CB 1.873 39.905 38.000 0.054 0.000 1.288 240 I HN 0.460 nan 8.210 nan 0.000 0.444 241 L N 5.663 126.937 121.223 0.085 0.000 2.322 241 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 241 L C -0.272 176.700 176.870 0.170 0.000 1.014 241 L CA 0.005 54.916 54.840 0.118 0.000 0.815 241 L CB 1.812 43.918 42.059 0.079 0.000 1.247 241 L HN 0.569 nan 8.230 nan 0.000 0.421 242 S N 3.612 119.447 115.700 0.226 0.000 2.438 242 S HA 0.667 5.137 4.470 -0.000 0.000 0.316 242 S C -0.938 173.753 174.600 0.153 0.000 1.084 242 S CA -0.380 57.971 58.200 0.252 0.000 1.107 242 S CB 0.619 64.066 63.200 0.412 0.000 0.981 242 S HN 0.688 nan 8.310 nan 0.000 0.466 243 E N 5.077 125.354 120.200 0.128 0.000 2.397 243 E HA 0.437 4.787 4.350 -0.000 0.000 0.293 243 E C -2.638 174.013 176.600 0.084 0.000 0.930 243 E CA -1.498 54.958 56.400 0.093 0.000 0.793 243 E CB 1.653 31.403 29.700 0.084 0.000 1.259 243 E HN 0.292 nan 8.360 nan 0.000 0.406 244 P HA -0.007 nan 4.420 nan 0.000 0.220 244 P C 0.118 177.454 177.300 0.059 0.000 1.152 244 P CA 0.396 63.535 63.100 0.065 0.000 0.812 244 P CB 0.300 32.034 31.700 0.056 0.000 0.792 245 S N 0.314 116.049 115.700 0.058 0.000 2.481 245 S HA -0.022 4.448 4.470 -0.000 0.000 0.282 245 S C 1.413 176.043 174.600 0.050 0.000 1.243 245 S CA -0.355 57.876 58.200 0.052 0.000 1.078 245 S CB -0.039 63.192 63.200 0.052 0.000 0.916 245 S HN 0.115 nan 8.310 nan 0.000 0.495 246 E N 4.134 124.362 120.200 0.046 0.000 2.077 246 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 246 E C 1.716 178.339 176.600 0.038 0.000 0.989 246 E CA 1.365 57.790 56.400 0.042 0.000 0.800 246 E CB -0.156 29.566 29.700 0.038 0.000 0.746 246 E HN 0.630 nan 8.360 nan 0.000 0.452 247 V N 0.934 120.870 119.914 0.037 0.000 2.407 247 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 247 V C 2.242 178.357 176.094 0.035 0.000 1.055 247 V CA 2.052 64.372 62.300 0.033 0.000 1.049 247 V CB -0.337 31.506 31.823 0.033 0.000 0.662 247 V HN 0.272 nan 8.190 nan 0.000 0.455 248 R N -0.666 119.858 120.500 0.040 0.000 2.092 248 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 248 R C 2.500 178.826 176.300 0.043 0.000 1.119 248 R CA 1.436 57.561 56.100 0.043 0.000 0.970 248 R CB -0.358 29.972 30.300 0.050 0.000 0.864 248 R HN 0.462 nan 8.270 nan 0.000 0.440 249 R N 0.457 120.984 120.500 0.045 0.000 2.081 249 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 249 R C 1.843 178.161 176.300 0.030 0.000 1.131 249 R CA 1.345 57.471 56.100 0.044 0.000 0.960 249 R CB -0.279 30.052 30.300 0.051 0.000 0.856 249 R HN 0.240 nan 8.270 nan 0.000 0.436 250 N N 0.889 119.605 118.700 0.027 0.000 2.120 250 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 250 N C 1.892 177.412 175.510 0.016 0.000 1.024 250 N CA 0.995 54.056 53.050 0.019 0.000 0.852 250 N CB -0.255 38.244 38.487 0.019 0.000 1.003 250 N HN 0.184 nan 8.380 nan 0.000 0.424 251 L N 0.649 121.885 121.223 0.021 0.000 2.042 251 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 251 L C 2.378 179.260 176.870 0.020 0.000 1.076 251 L CA 1.238 56.090 54.840 0.021 0.000 0.749 251 L CB -0.554 41.520 42.059 0.026 0.000 0.893 251 L HN 0.135 nan 8.230 nan 0.000 0.432 252 A N 0.002 122.835 122.820 0.022 0.000 1.883 252 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 252 A C 2.313 179.897 177.584 -0.000 0.000 1.186 252 A CA 1.757 53.804 52.037 0.018 0.000 0.624 252 A CB -0.402 18.613 19.000 0.026 0.000 0.822 252 A HN 0.314 nan 8.150 nan 0.000 0.444 253 K N -0.713 119.683 120.400 -0.007 0.000 2.103 253 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 253 K C 2.002 178.589 176.600 -0.021 0.000 1.048 253 K CA 1.547 57.818 56.287 -0.026 0.000 0.930 253 K CB -0.147 32.338 32.500 -0.025 0.000 0.716 253 K HN 0.651 nan 8.250 nan 0.000 0.444 254 E N 0.608 120.805 120.200 -0.005 0.000 2.208 254 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 254 E C 1.615 178.219 176.600 0.008 0.000 0.988 254 E CA 0.514 56.914 56.400 0.000 0.000 0.828 254 E CB 0.165 29.869 29.700 0.008 0.000 0.763 254 E HN 0.233 nan 8.360 nan 0.000 0.478 255 L N -1.214 120.017 121.223 0.013 0.000 2.591 255 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 255 L C 1.342 178.227 176.870 0.025 0.000 1.133 255 L CA 0.545 55.404 54.840 0.032 0.000 0.880 255 L CB 0.554 42.634 42.059 0.036 0.000 1.033 255 L HN 0.306 nan 8.230 nan 0.000 0.450 256 G N -0.590 108.204 108.800 -0.010 0.000 2.205 256 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.180 256 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.180 256 G C 0.376 175.236 174.900 -0.068 0.000 1.004 256 G CA -0.255 44.821 45.100 -0.041 0.000 0.670 256 G HN 0.367 nan 8.290 nan 0.000 0.496 257 A N 0.537 123.322 122.820 -0.059 0.000 2.540 257 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 257 A C 1.197 178.681 177.584 -0.167 0.000 1.061 257 A CA 1.074 53.059 52.037 -0.087 0.000 0.758 257 A CB 0.241 19.211 19.000 -0.051 0.000 0.991 257 A HN 0.267 nan 8.150 nan 0.000 0.502 258 D N 0.199 120.443 120.400 -0.260 0.000 2.240 258 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 258 D C -0.097 175.710 176.300 -0.822 0.000 0.963 258 D CA 1.213 54.906 54.000 -0.512 0.000 0.863 258 D CB 0.128 40.585 40.800 -0.572 0.000 0.973 258 D HN 0.696 nan 8.370 nan 0.000 0.501 259 H N -0.419 118.502 119.070 -0.248 0.000 2.894 259 H HA 0.384 4.940 4.556 -0.000 0.000 0.367 259 H C -0.462 174.757 175.328 -0.182 0.000 1.144 259 H CA -0.782 55.045 56.048 -0.368 0.000 1.180 259 H CB 2.364 31.620 29.762 -0.843 0.000 1.758 259 H HN -0.222 nan 8.280 nan 0.000 0.541 260 V N 0.518 120.439 119.914 0.012 0.000 2.680 260 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 260 V C -0.155 176.015 176.094 0.127 0.000 1.052 260 V CA -0.832 61.508 62.300 0.067 0.000 0.908 260 V CB 2.059 33.912 31.823 0.049 0.000 1.001 260 V HN 0.602 nan 8.190 nan 0.000 0.431 261 I N 2.817 123.484 120.570 0.162 0.000 2.436 261 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 261 I C -0.992 175.227 176.117 0.170 0.000 1.010 261 I CA -0.289 61.129 61.300 0.197 0.000 1.098 261 I CB 1.954 40.109 38.000 0.257 0.000 1.266 261 I HN 0.714 nan 8.210 nan 0.000 0.434 262 D N 9.314 129.798 120.400 0.140 0.000 2.411 262 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 262 D C -1.500 174.876 176.300 0.127 0.000 1.156 262 D CA -2.374 51.696 54.000 0.116 0.000 0.874 262 D CB 1.307 42.160 40.800 0.089 0.000 1.034 262 D HN 0.213 nan 8.370 nan 0.000 0.502 263 P HA -0.140 nan 4.420 nan 0.000 0.222 263 P C 1.138 178.494 177.300 0.095 0.000 1.147 263 P CA 1.045 64.230 63.100 0.142 0.000 0.790 263 P CB -0.058 31.701 31.700 0.097 0.000 0.780 264 T N -3.463 111.136 114.554 0.075 0.000 3.055 264 T HA 0.079 4.428 4.350 -0.000 0.000 0.265 264 T C 1.524 176.257 174.700 0.055 0.000 1.111 264 T CA 0.735 62.869 62.100 0.057 0.000 1.118 264 T CB -0.345 68.552 68.868 0.049 0.000 0.909 264 T HN 0.159 nan 8.240 nan 0.000 0.501 265 K N -0.003 120.435 120.400 0.063 0.000 2.477 265 K HA 0.325 4.645 4.320 -0.000 0.000 0.208 265 K C -0.045 176.589 176.600 0.057 0.000 1.117 265 K CA -0.056 56.264 56.287 0.054 0.000 1.039 265 K CB 1.161 33.692 32.500 0.051 0.000 0.937 265 K HN 0.433 nan 8.250 nan 0.000 0.570 266 E N 0.805 121.049 120.200 0.074 0.000 2.369 266 E HA 0.186 4.536 4.350 -0.000 0.000 0.270 266 E C -1.212 175.438 176.600 0.084 0.000 0.909 266 E CA -0.908 55.534 56.400 0.070 0.000 0.775 266 E CB 1.436 31.187 29.700 0.085 0.000 1.270 266 E HN -0.096 nan 8.360 nan 0.000 0.445 267 N N 2.367 121.101 118.700 0.056 0.000 2.402 267 N HA 0.008 4.748 4.740 -0.000 0.000 0.252 267 N C 0.177 175.744 175.510 0.094 0.000 1.118 267 N CA 0.088 53.180 53.050 0.070 0.000 0.945 267 N CB 0.215 38.716 38.487 0.023 0.000 1.147 267 N HN 0.536 nan 8.380 nan 0.000 0.495 268 F N 4.904 124.867 119.950 0.021 0.000 2.065 268 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 268 F C 1.809 177.624 175.800 0.026 0.000 1.112 268 F CA 1.590 59.612 58.000 0.038 0.000 1.212 268 F CB -0.177 38.854 39.000 0.052 0.000 0.975 268 F HN 0.308 nan 8.300 nan 0.000 0.476 269 V N 0.817 120.800 119.914 0.114 0.000 2.255 269 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 269 V C 2.462 178.480 176.094 -0.126 0.000 1.051 269 V CA 2.337 64.631 62.300 -0.011 0.000 1.018 269 V CB -0.744 31.137 31.823 0.097 0.000 0.641 269 V HN 0.357 nan 8.190 nan 0.000 0.445 270 E N 0.219 120.362 120.200 -0.095 0.000 2.106 270 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 270 E C 2.308 178.758 176.600 -0.249 0.000 0.984 270 E CA 1.435 57.753 56.400 -0.136 0.000 0.806 270 E CB -0.549 29.091 29.700 -0.100 0.000 0.750 270 E HN 0.593 nan 8.360 nan 0.000 0.458 271 A N 1.185 123.830 122.820 -0.293 0.000 1.873 271 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 271 A C 2.642 179.918 177.584 -0.514 0.000 1.186 271 A CA 1.314 53.056 52.037 -0.492 0.000 0.616 271 A CB -0.712 18.116 19.000 -0.287 0.000 0.823 271 A HN 0.125 nan 8.150 nan 0.000 0.442 272 V N 0.199 119.889 119.914 -0.373 0.000 2.287 272 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 272 V C 2.582 178.568 176.094 -0.180 0.000 1.053 272 V CA 2.056 64.194 62.300 -0.269 0.000 1.027 272 V CB -0.763 30.796 31.823 -0.440 0.000 0.646 272 V HN 0.569 nan 8.190 nan 0.000 0.447 273 L N 0.144 121.256 121.223 -0.186 0.000 2.083 273 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 273 L C 2.368 179.149 176.870 -0.148 0.000 1.083 273 L CA 1.930 56.694 54.840 -0.126 0.000 0.752 273 L CB -0.617 41.385 42.059 -0.095 0.000 0.899 273 L HN 0.460 nan 8.230 nan 0.000 0.433 274 D N -0.595 119.654 120.400 -0.251 0.000 2.084 274 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 274 D C 2.092 178.264 176.300 -0.213 0.000 0.985 274 D CA 1.560 55.394 54.000 -0.277 0.000 0.826 274 D CB -0.136 40.405 40.800 -0.432 0.000 0.978 274 D HN 0.186 nan 8.370 nan 0.000 0.456 275 Y N 0.574 120.742 120.300 -0.220 0.000 2.256 275 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 275 Y C 2.446 178.258 175.900 -0.147 0.000 1.155 275 Y CA 1.651 59.571 58.100 -0.301 0.000 1.203 275 Y CB -1.290 36.876 38.460 -0.490 0.000 0.980 275 Y HN 0.205 nan 8.280 nan 0.000 0.530 276 T N -3.255 111.319 114.554 0.032 0.000 3.188 276 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 276 T C 0.316 175.010 174.700 -0.011 0.000 1.077 276 T CA 0.069 62.175 62.100 0.010 0.000 0.967 276 T CB -0.730 68.128 68.868 -0.017 0.000 1.006 276 T HN 0.273 nan 8.240 nan 0.000 0.552 277 N N 1.458 120.147 118.700 -0.019 0.000 2.710 277 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 277 N C 1.181 176.669 175.510 -0.036 0.000 1.059 277 N CA 1.253 54.286 53.050 -0.028 0.000 0.720 277 N CB -1.743 36.735 38.487 -0.014 0.000 0.983 277 N HN 1.011 nan 8.380 nan 0.000 0.544 278 G N -1.525 107.248 108.800 -0.045 0.000 2.179 278 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 278 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 278 G C 0.795 175.673 174.900 -0.037 0.000 0.977 278 G CA 0.545 45.619 45.100 -0.043 0.000 0.641 278 G HN 0.433 nan 8.290 nan 0.000 0.533 279 L N 0.673 121.877 121.223 -0.032 0.000 2.179 279 L HA 0.493 4.833 4.340 -0.000 0.000 0.208 279 L C 2.108 178.965 176.870 -0.021 0.000 1.096 279 L CA 2.748 57.571 54.840 -0.029 0.000 0.779 279 L CB -0.529 41.513 42.059 -0.027 0.000 0.922 279 L HN 1.739 nan 8.230 nan 0.000 0.443 280 G N -1.012 107.778 108.800 -0.017 0.000 2.525 280 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.248 280 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.248 280 G C -0.250 174.613 174.900 -0.060 0.000 1.238 280 G CA 0.028 45.132 45.100 0.007 0.000 0.926 280 G HN 0.990 nan 8.290 nan 0.000 0.574 281 A N -1.152 121.606 122.820 -0.104 0.000 2.498 281 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 281 A C 0.660 178.146 177.584 -0.162 0.000 1.075 281 A CA 0.795 52.665 52.037 -0.279 0.000 0.714 281 A CB 1.905 20.479 19.000 -0.709 0.000 1.299 281 A HN 1.529 nan 8.150 nan 0.000 0.407 282 K N 0.110 120.430 120.400 -0.133 0.000 2.228 282 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 282 K C -0.063 176.526 176.600 -0.019 0.000 1.051 282 K CA 1.352 57.613 56.287 -0.042 0.000 0.960 282 K CB -0.205 32.273 32.500 -0.037 0.000 0.743 282 K HN 0.647 nan 8.250 nan 0.000 0.458 283 L N 0.456 121.598 121.223 -0.136 0.000 2.464 283 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 283 L C -1.760 174.986 176.870 -0.206 0.000 0.965 283 L CA -0.610 54.201 54.840 -0.048 0.000 0.833 283 L CB 1.398 43.443 42.059 -0.024 0.000 1.296 283 L HN -0.082 nan 8.230 nan 0.000 0.405 284 F N 5.228 125.205 119.950 0.044 0.000 2.482 284 F HA 0.626 5.153 4.527 -0.000 0.000 0.331 284 F C -0.511 175.328 175.800 0.065 0.000 1.115 284 F CA -0.656 57.377 58.000 0.055 0.000 0.955 284 F CB 1.884 40.902 39.000 0.031 0.000 1.136 284 F HN 0.310 nan 8.300 nan 0.000 0.452 285 L N 3.713 125.071 121.223 0.224 0.000 2.298 285 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 285 L C -0.286 176.694 176.870 0.184 0.000 1.013 285 L CA -0.305 54.639 54.840 0.174 0.000 0.824 285 L CB 0.892 43.023 42.059 0.119 0.000 1.221 285 L HN 0.452 nan 8.230 nan 0.000 0.418 286 E N 4.598 124.911 120.200 0.188 0.000 1.963 286 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 286 E C -0.373 176.319 176.600 0.153 0.000 1.061 286 E CA 0.017 56.525 56.400 0.179 0.000 0.847 286 E CB 1.110 30.955 29.700 0.243 0.000 1.083 286 E HN 0.674 nan 8.360 nan 0.000 0.402 287 A N 3.267 126.166 122.820 0.131 0.000 2.631 287 A HA 0.093 4.413 4.320 -0.000 0.000 0.294 287 A C 1.328 178.977 177.584 0.109 0.000 1.156 287 A CA 0.254 52.363 52.037 0.120 0.000 0.963 287 A CB -0.074 18.994 19.000 0.113 0.000 1.202 287 A HN 0.513 nan 8.150 nan 0.000 0.523 288 T N -4.831 109.785 114.554 0.103 0.000 3.031 288 T HA 0.355 4.705 4.350 -0.000 0.000 0.254 288 T C 1.688 176.444 174.700 0.093 0.000 1.060 288 T CA 1.309 63.462 62.100 0.088 0.000 1.135 288 T CB -0.081 68.826 68.868 0.065 0.000 0.896 288 T HN 1.612 nan 8.240 nan 0.000 0.472 289 G N 1.048 109.906 108.800 0.097 0.000 2.179 289 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 289 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 289 G C 0.508 175.449 174.900 0.069 0.000 0.977 289 G CA 0.395 45.548 45.100 0.089 0.000 0.641 289 G HN 1.608 nan 8.290 nan 0.000 0.533 290 V N -2.184 117.771 119.914 0.067 0.000 2.737 290 V HA 0.520 4.640 4.120 -0.000 0.000 0.320 290 V C -0.497 175.641 176.094 0.072 0.000 1.174 290 V CA -0.748 61.584 62.300 0.054 0.000 1.355 290 V CB 0.766 32.613 31.823 0.041 0.000 1.558 290 V HN 0.107 nan 8.190 nan 0.000 0.618 291 P HA -0.189 nan 4.420 nan 0.000 0.222 291 P C 1.604 179.004 177.300 0.166 0.000 1.147 291 P CA 1.485 64.692 63.100 0.179 0.000 0.790 291 P CB 0.289 32.072 31.700 0.139 0.000 0.780 292 Q N 0.026 119.860 119.800 0.056 0.000 2.378 292 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 292 Q C 1.945 177.986 176.000 0.067 0.000 0.954 292 Q CA 1.072 56.895 55.803 0.033 0.000 0.901 292 Q CB -1.112 27.613 28.738 -0.022 0.000 0.981 292 Q HN 0.318 nan 8.270 nan 0.000 0.483 293 L N 0.827 122.087 121.223 0.062 0.000 2.249 293 L HA 0.030 4.369 4.340 -0.000 0.000 0.207 293 L C 2.258 179.150 176.870 0.036 0.000 1.090 293 L CA 0.792 55.658 54.840 0.042 0.000 0.802 293 L CB -0.099 41.974 42.059 0.022 0.000 0.947 293 L HN 0.119 nan 8.230 nan 0.000 0.453 294 V N -5.553 114.389 119.914 0.047 0.000 3.650 294 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 294 V C 1.960 178.058 176.094 0.008 0.000 1.281 294 V CA -0.156 62.120 62.300 -0.042 0.000 1.120 294 V CB -0.540 31.207 31.823 -0.126 0.000 0.856 294 V HN 0.465 nan 8.190 nan 0.000 0.443 295 W N 2.111 123.376 121.300 -0.057 0.000 2.355 295 W HA -0.031 4.629 4.660 -0.000 0.000 0.309 295 W C -0.640 175.865 176.519 -0.023 0.000 1.206 295 W CA 2.412 59.739 57.345 -0.029 0.000 1.284 295 W CB -1.255 28.200 29.460 -0.007 0.000 1.145 295 W HN 0.355 nan 8.180 nan 0.000 0.502 296 P HA -0.215 nan 4.420 nan 0.000 0.215 296 P C 1.407 178.698 177.300 -0.014 0.000 1.153 296 P CA 2.393 65.532 63.100 0.065 0.000 0.853 296 P CB -0.311 31.427 31.700 0.064 0.000 0.788 297 Q N -0.982 118.806 119.800 -0.020 0.000 2.119 297 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 297 Q C 2.204 178.225 176.000 0.036 0.000 0.972 297 Q CA 1.079 56.906 55.803 0.039 0.000 0.847 297 Q CB -0.580 28.171 28.738 0.022 0.000 0.903 297 Q HN 0.291 nan 8.270 nan 0.000 0.433 298 I N 1.000 121.466 120.570 -0.174 0.000 2.179 298 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 298 I C 2.120 177.945 176.117 -0.486 0.000 1.088 298 I CA 1.251 62.310 61.300 -0.401 0.000 1.357 298 I CB -0.244 37.312 38.000 -0.742 0.000 1.051 298 I HN 0.221 nan 8.210 nan 0.000 0.409 299 E N 0.339 120.277 120.200 -0.436 0.000 2.160 299 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 299 E C 2.044 178.571 176.600 -0.122 0.000 0.991 299 E CA 1.124 57.345 56.400 -0.297 0.000 0.810 299 E CB -0.080 29.536 29.700 -0.140 0.000 0.742 299 E HN 0.490 nan 8.360 nan 0.000 0.466 300 E N 0.457 120.622 120.200 -0.059 0.000 2.072 300 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 300 E C 2.145 178.790 176.600 0.075 0.000 0.982 300 E CA 0.636 57.057 56.400 0.035 0.000 0.803 300 E CB 0.285 30.009 29.700 0.041 0.000 0.755 300 E HN 0.033 nan 8.360 nan 0.000 0.453 301 V N 1.487 121.423 119.914 0.036 0.000 2.295 301 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 301 V C 2.387 178.504 176.094 0.038 0.000 1.049 301 V CA 1.668 64.004 62.300 0.060 0.000 1.024 301 V CB -0.392 31.517 31.823 0.144 0.000 0.648 301 V HN 0.333 nan 8.190 nan 0.000 0.447 302 I N -0.986 119.531 120.570 -0.087 0.000 2.163 302 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 302 I C 2.407 178.505 176.117 -0.033 0.000 1.085 302 I CA 2.172 63.404 61.300 -0.114 0.000 1.347 302 I CB -0.409 37.370 38.000 -0.369 0.000 1.044 302 I HN 0.531 nan 8.210 nan 0.000 0.408 303 W N 2.319 123.516 121.300 -0.172 0.000 2.333 303 W HA -0.225 4.435 4.660 -0.000 0.000 0.316 303 W C 2.570 179.045 176.519 -0.074 0.000 1.215 303 W CA 1.556 58.829 57.345 -0.120 0.000 1.278 303 W CB -0.218 29.183 29.460 -0.099 0.000 1.154 303 W HN 0.076 nan 8.180 nan 0.000 0.486 304 R N 0.025 120.571 120.500 0.077 0.000 2.193 304 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 304 R C 1.173 177.430 176.300 -0.071 0.000 1.055 304 R CA 0.451 56.544 56.100 -0.012 0.000 0.995 304 R CB -0.460 29.887 30.300 0.078 0.000 0.893 304 R HN -0.050 nan 8.270 nan 0.000 0.459 305 A N 1.209 124.001 122.820 -0.047 0.000 2.466 305 A HA 0.016 4.336 4.320 -0.000 0.000 0.238 305 A C 0.753 178.285 177.584 -0.086 0.000 1.074 305 A CA 0.027 52.038 52.037 -0.044 0.000 0.774 305 A CB 0.358 19.362 19.000 0.007 0.000 1.015 305 A HN 0.292 nan 8.150 nan 0.000 0.498 306 R N 1.848 122.307 120.500 -0.069 0.000 2.210 306 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 306 R C 1.292 177.553 176.300 -0.065 0.000 1.010 306 R CA 0.527 56.580 56.100 -0.078 0.000 1.008 306 R CB -0.122 30.140 30.300 -0.063 0.000 0.923 306 R HN 0.800 nan 8.270 nan 0.000 0.469 307 G N 1.955 110.729 108.800 -0.044 0.000 2.614 307 G HA2 0.330 4.290 3.960 -0.000 0.000 0.239 307 G HA3 0.330 4.290 3.960 -0.000 0.000 0.239 307 G C 0.191 175.071 174.900 -0.033 0.000 1.240 307 G CA -0.324 44.758 45.100 -0.030 0.000 0.842 307 G HN 0.226 nan 8.290 nan 0.000 0.584 308 I N -2.625 117.931 120.570 -0.024 0.000 3.445 308 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 308 I C 0.320 176.441 176.117 0.007 0.000 1.129 308 I CA -1.336 59.952 61.300 -0.021 0.000 0.989 308 I CB 1.841 39.822 38.000 -0.032 0.000 1.314 308 I HN 0.430 nan 8.210 nan 0.000 0.488 309 N N 0.122 118.834 118.700 0.020 0.000 2.741 309 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 309 N C -0.001 175.552 175.510 0.072 0.000 1.115 309 N CA 0.985 54.061 53.050 0.044 0.000 0.724 309 N CB -1.398 37.107 38.487 0.031 0.000 1.090 309 N HN 0.939 nan 8.380 nan 0.000 0.558 310 A N 0.179 123.054 122.820 0.092 0.000 2.498 310 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 310 A C 0.682 178.386 177.584 0.201 0.000 1.068 310 A CA 0.677 52.816 52.037 0.171 0.000 0.766 310 A CB 0.431 19.591 19.000 0.266 0.000 1.003 310 A HN 0.166 nan 8.150 nan 0.000 0.497 311 T N 1.872 116.564 114.554 0.229 0.000 2.807 311 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 311 T C -0.483 174.399 174.700 0.303 0.000 0.993 311 T CA -0.314 61.925 62.100 0.232 0.000 0.970 311 T CB 1.224 70.183 68.868 0.151 0.000 0.950 311 T HN 0.437 nan 8.240 nan 0.000 0.441 312 V N 2.938 123.030 119.914 0.297 0.000 2.350 312 V HA 0.682 4.802 4.120 -0.000 0.000 0.276 312 V C 0.298 176.535 176.094 0.237 0.000 1.028 312 V CA -0.946 61.513 62.300 0.265 0.000 0.860 312 V CB 0.930 32.849 31.823 0.161 0.000 0.990 312 V HN 1.055 nan 8.190 nan 0.000 0.453 313 A N 6.534 129.481 122.820 0.212 0.000 2.276 313 A HA 0.825 5.145 4.320 -0.000 0.000 0.316 313 A C -0.482 177.214 177.584 0.187 0.000 1.229 313 A CA -0.447 51.693 52.037 0.171 0.000 0.851 313 A CB 0.317 19.395 19.000 0.131 0.000 1.165 313 A HN 0.807 nan 8.150 nan 0.000 0.513 314 I N 3.451 124.127 120.570 0.177 0.000 2.307 314 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 314 I C 0.714 176.911 176.117 0.134 0.000 1.021 314 I CA -0.065 61.340 61.300 0.174 0.000 1.224 314 I CB 1.697 39.795 38.000 0.164 0.000 1.376 314 I HN 0.474 nan 8.210 nan 0.000 0.470 315 V N 5.989 125.984 119.914 0.135 0.000 3.359 315 V HA 0.396 4.516 4.120 -0.000 0.000 0.245 315 V C 1.078 177.247 176.094 0.123 0.000 1.247 315 V CA 0.398 62.773 62.300 0.126 0.000 1.145 315 V CB 0.734 32.634 31.823 0.128 0.000 0.906 315 V HN 0.726 nan 8.190 nan 0.000 0.464 316 A N 1.012 123.906 122.820 0.124 0.000 2.340 316 A HA 0.734 5.054 4.320 -0.000 0.000 0.268 316 A C 0.503 178.150 177.584 0.105 0.000 1.100 316 A CA 0.294 52.404 52.037 0.122 0.000 0.803 316 A CB 0.227 19.300 19.000 0.122 0.000 1.043 316 A HN 0.698 nan 8.150 nan 0.000 0.488 317 R N 0.438 121.002 120.500 0.108 0.000 2.234 317 R HA 0.639 4.978 4.340 -0.000 0.000 0.324 317 R C 0.031 176.370 176.300 0.064 0.000 1.054 317 R CA 0.197 56.345 56.100 0.080 0.000 0.912 317 R CB -0.019 30.331 30.300 0.084 0.000 1.030 317 R HN 2.214 nan 8.270 nan 0.000 0.455 318 A N 0.962 123.804 122.820 0.035 0.000 2.454 318 A HA 0.567 4.887 4.320 -0.000 0.000 0.302 318 A C 0.122 177.700 177.584 -0.008 0.000 1.079 318 A CA -0.284 51.764 52.037 0.017 0.000 0.731 318 A CB 1.890 20.900 19.000 0.016 0.000 1.299 318 A HN 0.734 nan 8.150 nan 0.000 0.413 319 D N 0.709 121.099 120.400 -0.017 0.000 2.262 319 D HA 0.261 4.901 4.640 -0.000 0.000 0.212 319 D C 1.072 177.347 176.300 -0.042 0.000 0.964 319 D CA 1.301 55.282 54.000 -0.031 0.000 0.875 319 D CB 0.114 40.895 40.800 -0.032 0.000 0.996 319 D HN 0.830 nan 8.370 nan 0.000 0.497 320 A N 1.022 123.818 122.820 -0.040 0.000 2.462 320 A HA 0.217 4.537 4.320 -0.000 0.000 0.243 320 A C 0.271 177.808 177.584 -0.078 0.000 1.076 320 A CA -0.332 51.675 52.037 -0.050 0.000 0.773 320 A CB 0.305 19.283 19.000 -0.037 0.000 1.010 320 A HN -0.005 nan 8.150 nan 0.000 0.493 321 K N 1.145 121.492 120.400 -0.089 0.000 2.518 321 K HA 0.104 4.424 4.320 -0.000 0.000 0.276 321 K C -0.337 176.161 176.600 -0.170 0.000 0.974 321 K CA 0.593 56.803 56.287 -0.128 0.000 0.986 321 K CB 0.191 32.624 32.500 -0.112 0.000 0.901 321 K HN 0.556 nan 8.250 nan 0.000 0.497 322 I N 4.210 124.615 120.570 -0.275 0.000 2.359 322 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 322 I C -1.697 174.188 176.117 -0.387 0.000 0.987 322 I CA -2.024 59.017 61.300 -0.431 0.000 1.225 322 I CB 1.350 38.863 38.000 -0.813 0.000 1.366 322 I HN 0.338 nan 8.210 nan 0.000 0.466 323 P HA 0.157 nan 4.420 nan 0.000 0.238 323 P C -0.657 176.596 177.300 -0.077 0.000 1.794 323 P CA -0.441 62.583 63.100 -0.127 0.000 1.088 323 P CB 0.207 31.896 31.700 -0.018 0.000 1.923 324 L N 2.910 124.029 121.223 -0.174 0.000 2.360 324 L HA 0.264 4.604 4.340 -0.000 0.000 0.276 324 L C -0.082 176.857 176.870 0.116 0.000 1.121 324 L CA 0.788 55.627 54.840 -0.001 0.000 0.845 324 L CB 0.306 42.268 42.059 -0.162 0.000 1.143 324 L HN 0.096 nan 8.230 nan 0.000 0.452 325 T N 5.298 120.010 114.554 0.264 0.000 2.832 325 T HA 0.296 4.646 4.350 -0.000 0.000 0.313 325 T C 1.379 176.240 174.700 0.269 0.000 1.035 325 T CA 0.050 62.259 62.100 0.181 0.000 0.950 325 T CB 1.027 69.964 68.868 0.115 0.000 0.984 325 T HN 0.859 nan 8.240 nan 0.000 0.486 326 G N 2.240 111.148 108.800 0.179 0.000 2.469 326 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 326 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 326 G C 1.250 176.302 174.900 0.254 0.000 1.150 326 G CA 1.002 46.222 45.100 0.200 0.000 0.763 326 G HN 0.754 nan 8.290 nan 0.000 0.561 327 E N -0.084 120.222 120.200 0.177 0.000 2.097 327 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 327 E C 2.593 179.360 176.600 0.279 0.000 1.000 327 E CA 1.324 57.833 56.400 0.183 0.000 0.804 327 E CB -0.161 29.598 29.700 0.098 0.000 0.740 327 E HN 0.264 nan 8.360 nan 0.000 0.454 328 V N 0.350 120.413 119.914 0.248 0.000 2.287 328 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 328 V C 2.052 178.173 176.094 0.045 0.000 1.053 328 V CA 2.124 64.572 62.300 0.246 0.000 1.027 328 V CB -0.670 31.179 31.823 0.044 0.000 0.646 328 V HN 0.321 nan 8.190 nan 0.000 0.447 329 F N 0.024 120.070 119.950 0.159 0.000 2.186 329 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 329 F C 2.620 178.480 175.800 0.100 0.000 1.090 329 F CA 1.641 59.711 58.000 0.116 0.000 1.307 329 F CB -0.551 38.516 39.000 0.111 0.000 1.019 329 F HN 0.131 nan 8.300 nan 0.000 0.489 330 Q N -0.062 119.887 119.800 0.248 0.000 2.020 330 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 330 Q C 2.365 178.429 176.000 0.107 0.000 0.982 330 Q CA 1.837 57.736 55.803 0.160 0.000 0.838 330 Q CB -0.485 28.340 28.738 0.145 0.000 0.899 330 Q HN 0.263 nan 8.270 nan 0.000 0.423 331 V N 0.801 120.788 119.914 0.122 0.000 2.548 331 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 331 V C 1.564 177.620 176.094 -0.064 0.000 1.055 331 V CA 1.298 63.622 62.300 0.039 0.000 1.065 331 V CB -0.236 31.638 31.823 0.086 0.000 0.681 331 V HN 0.259 nan 8.190 nan 0.000 0.462 332 R N -0.199 120.266 120.500 -0.058 0.000 2.393 332 R HA 0.277 4.617 4.340 -0.000 0.000 0.244 332 R C 0.782 177.054 176.300 -0.047 0.000 0.920 332 R CA -0.330 55.706 56.100 -0.106 0.000 1.076 332 R CB -0.723 29.486 30.300 -0.152 0.000 1.119 332 R HN 0.373 nan 8.270 nan 0.000 0.524 333 R N 0.636 121.139 120.500 0.004 0.000 3.333 333 R HA -0.201 4.139 4.340 -0.000 0.000 0.256 333 R C -0.851 175.490 176.300 0.069 0.000 1.010 333 R CA 0.733 56.857 56.100 0.041 0.000 0.680 333 R CB -1.348 28.963 30.300 0.019 0.000 1.102 333 R HN 0.343 nan 8.270 nan 0.000 0.440 334 A N 0.883 123.766 122.820 0.105 0.000 2.288 334 A HA 0.740 5.060 4.320 -0.000 0.000 0.328 334 A C -0.247 177.583 177.584 0.410 0.000 1.123 334 A CA -0.558 51.581 52.037 0.171 0.000 0.861 334 A CB 1.364 20.321 19.000 -0.072 0.000 1.272 334 A HN 0.426 nan 8.150 nan 0.000 0.490 335 Q N -0.131 119.923 119.800 0.422 0.000 2.553 335 Q HA 0.715 5.055 4.340 -0.000 0.000 0.293 335 Q C -1.801 174.368 176.000 0.281 0.000 1.038 335 Q CA -0.563 55.433 55.803 0.322 0.000 0.777 335 Q CB 1.509 30.347 28.738 0.167 0.000 1.487 335 Q HN 0.594 nan 8.270 nan 0.000 0.426 336 I N 1.117 121.748 120.570 0.102 0.000 2.478 336 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 336 I C -0.419 175.735 176.117 0.062 0.000 1.042 336 I CA -1.201 60.153 61.300 0.090 0.000 1.067 336 I CB 2.194 40.167 38.000 -0.044 0.000 1.233 336 I HN 0.540 nan 8.210 nan 0.000 0.431 337 V N 2.273 122.243 119.914 0.094 0.000 2.680 337 V HA 0.949 5.069 4.120 -0.000 0.000 0.309 337 V C 0.154 176.292 176.094 0.074 0.000 1.052 337 V CA -0.399 61.938 62.300 0.060 0.000 0.908 337 V CB 1.441 33.298 31.823 0.056 0.000 1.001 337 V HN 0.754 nan 8.190 nan 0.000 0.431 338 G N 1.640 110.469 108.800 0.047 0.000 2.425 338 G HA2 0.601 4.561 3.960 -0.000 0.000 0.302 338 G HA3 0.601 4.561 3.960 -0.000 0.000 0.302 338 G C -0.575 174.374 174.900 0.082 0.000 1.159 338 G CA -0.262 44.876 45.100 0.064 0.000 0.865 338 G HN 1.249 nan 8.290 nan 0.000 0.515 339 S N -0.589 115.174 115.700 0.105 0.000 2.549 339 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 339 S C -0.813 173.865 174.600 0.130 0.000 1.109 339 S CA -0.677 57.598 58.200 0.126 0.000 0.905 339 S CB 1.713 64.984 63.200 0.117 0.000 1.081 339 S HN 1.007 nan 8.310 nan 0.000 0.477 340 Q N 2.326 122.207 119.800 0.135 0.000 2.435 340 Q HA 0.655 4.995 4.340 -0.000 0.000 0.282 340 Q C -0.080 175.944 176.000 0.039 0.000 1.020 340 Q CA -0.444 55.407 55.803 0.080 0.000 0.820 340 Q CB 1.088 29.851 28.738 0.041 0.000 1.436 340 Q HN 1.576 nan 8.270 nan 0.000 0.395 341 G N 1.327 110.143 108.800 0.028 0.000 2.725 341 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 341 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 341 G C -0.072 174.869 174.900 0.068 0.000 1.357 341 G CA 0.139 45.192 45.100 -0.078 0.000 0.866 341 G HN 1.514 nan 8.290 nan 0.000 0.548 342 H N -2.391 116.797 119.070 0.196 0.000 3.770 342 H HA 0.409 4.965 4.556 -0.000 0.000 0.264 342 H C 0.645 176.141 175.328 0.280 0.000 1.164 342 H CA 0.497 56.710 56.048 0.275 0.000 1.158 342 H CB -0.292 29.692 29.762 0.370 0.000 1.653 342 H HN 0.528 nan 8.280 nan 0.000 0.795 343 S N 0.646 116.413 115.700 0.112 0.000 2.669 343 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 343 S C 0.788 175.445 174.600 0.095 0.000 1.225 343 S CA 0.388 58.682 58.200 0.156 0.000 0.991 343 S CB 1.395 64.678 63.200 0.139 0.000 0.987 343 S HN 0.849 nan 8.310 nan 0.000 0.552 344 G N 0.817 109.596 108.800 -0.036 0.000 2.855 344 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.352 344 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.352 344 G C -0.119 174.729 174.900 -0.088 0.000 1.415 344 G CA 0.120 45.070 45.100 -0.250 0.000 0.871 344 G HN 1.053 nan 8.290 nan 0.000 0.543 345 H N -1.216 117.833 119.070 -0.035 0.000 3.612 345 H HA -0.239 4.317 4.556 -0.000 0.000 0.212 345 H C 2.238 177.566 175.328 -0.000 0.000 1.041 345 H CA 2.762 58.810 56.048 0.000 0.000 1.205 345 H CB -1.528 28.271 29.762 0.060 0.000 1.159 345 H HN 2.778 nan 8.280 nan 0.000 0.323 346 G N -0.540 108.281 108.800 0.034 0.000 2.198 346 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 346 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 346 G C 1.020 175.816 174.900 -0.174 0.000 1.042 346 G CA 1.244 46.301 45.100 -0.072 0.000 0.791 346 G HN 0.540 nan 8.290 nan 0.000 0.502 347 T N -0.159 114.327 114.554 -0.112 0.000 2.701 347 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 347 T C 2.022 176.481 174.700 -0.402 0.000 1.040 347 T CA 1.657 63.600 62.100 -0.262 0.000 1.147 347 T CB -0.236 68.640 68.868 0.012 0.000 0.865 347 T HN 0.271 nan 8.240 nan 0.000 0.426 348 F N 2.086 121.695 119.950 -0.568 0.000 2.063 348 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 348 F C -0.446 174.893 175.800 -0.767 0.000 1.109 348 F CA 1.057 58.620 58.000 -0.729 0.000 1.212 348 F CB -1.475 36.860 39.000 -1.109 0.000 0.973 348 F HN 0.219 nan 8.300 nan 0.000 0.480 349 P HA -0.107 nan 4.420 nan 0.000 0.222 349 P C 1.387 178.507 177.300 -0.300 0.000 1.153 349 P CA 1.503 64.328 63.100 -0.458 0.000 0.798 349 P CB -0.130 31.335 31.700 -0.392 0.000 0.796 350 R N -0.303 119.989 120.500 -0.347 0.000 2.090 350 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 350 R C 2.303 178.406 176.300 -0.328 0.000 1.110 350 R CA 0.852 56.781 56.100 -0.284 0.000 0.973 350 R CB -0.952 29.177 30.300 -0.284 0.000 0.869 350 R HN 0.044 nan 8.270 nan 0.000 0.440 351 V N 1.393 121.010 119.914 -0.494 0.000 2.343 351 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 351 V C 2.177 178.101 176.094 -0.284 0.000 1.051 351 V CA 1.720 63.783 62.300 -0.395 0.000 1.036 351 V CB -0.345 31.194 31.823 -0.474 0.000 0.654 351 V HN 0.265 nan 8.190 nan 0.000 0.451 352 I N -0.201 120.196 120.570 -0.288 0.000 2.179 352 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 352 I C 2.565 178.608 176.117 -0.123 0.000 1.088 352 I CA 1.683 62.863 61.300 -0.201 0.000 1.357 352 I CB -0.428 37.480 38.000 -0.153 0.000 1.051 352 I HN 0.224 nan 8.210 nan 0.000 0.409 353 S N 0.467 116.104 115.700 -0.106 0.000 2.382 353 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 353 S C 0.975 175.547 174.600 -0.045 0.000 1.027 353 S CA 0.534 58.702 58.200 -0.054 0.000 0.991 353 S CB -0.309 62.867 63.200 -0.041 0.000 0.823 353 S HN 0.102 nan 8.310 nan 0.000 0.469 357 S N 0.085 115.804 115.700 0.033 0.000 2.605 357 S HA 0.517 4.987 4.470 -0.000 0.000 0.217 357 S C 0.997 175.620 174.600 0.038 0.000 0.958 357 S CA 1.262 59.479 58.200 0.028 0.000 0.919 357 S CB -0.055 63.164 63.200 0.032 0.000 0.780 357 S HN 2.367 nan 8.310 nan 0.000 0.507 363 K N 1.621 122.044 120.400 0.038 0.000 2.281 363 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 363 K C 2.017 178.630 176.600 0.021 0.000 1.046 363 K CA 1.875 58.179 56.287 0.028 0.000 0.938 363 K CB -0.487 32.030 32.500 0.029 0.000 0.737 363 K HN 0.782 nan 8.250 nan 0.000 0.458 364 I N -1.752 118.829 120.570 0.018 0.000 3.578 364 I HA 0.086 4.256 4.170 -0.000 0.000 0.295 364 I C 0.401 176.524 176.117 0.010 0.000 1.280 364 I CA -0.023 61.287 61.300 0.015 0.000 1.347 364 I CB 0.084 38.093 38.000 0.016 0.000 1.051 364 I HN -0.130 nan 8.210 nan 0.000 0.460 365 I N 2.258 122.832 120.570 0.006 0.000 2.494 365 I HA 0.018 4.188 4.170 -0.000 0.000 0.289 365 I C 1.135 177.250 176.117 -0.004 0.000 1.106 365 I CA 0.131 61.429 61.300 -0.003 0.000 1.369 365 I CB 1.032 39.029 38.000 -0.006 0.000 1.410 365 I HN 0.181 nan 8.210 nan 0.000 0.523 366 S N 4.987 120.682 115.700 -0.008 0.000 2.414 366 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 366 S C 0.614 175.200 174.600 -0.023 0.000 1.022 366 S CA 0.708 58.904 58.200 -0.006 0.000 0.958 366 S CB 0.064 63.266 63.200 0.004 0.000 0.797 366 S HN 0.661 nan 8.310 nan 0.000 0.493 367 K N 1.242 121.609 120.400 -0.054 0.000 2.572 367 K HA 0.242 4.562 4.320 -0.000 0.000 0.263 367 K C -1.660 174.863 176.600 -0.128 0.000 0.932 367 K CA -0.380 55.852 56.287 -0.093 0.000 0.838 367 K CB 1.605 34.026 32.500 -0.132 0.000 1.366 367 K HN 0.168 nan 8.250 nan 0.000 0.425 368 T N -0.290 114.196 114.554 -0.113 0.000 2.888 368 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 368 T C -0.041 174.566 174.700 -0.156 0.000 1.017 368 T CA -0.597 61.434 62.100 -0.114 0.000 1.022 368 T CB 1.404 70.239 68.868 -0.055 0.000 1.013 368 T HN 0.473 nan 8.240 nan 0.000 0.465 369 V N -0.714 119.097 119.914 -0.171 0.000 3.181 369 V HA 0.912 5.031 4.120 -0.000 0.000 0.308 369 V C 0.109 176.143 176.094 -0.099 0.000 1.214 369 V CA -0.803 61.390 62.300 -0.178 0.000 1.053 369 V CB 1.383 32.988 31.823 -0.364 0.000 1.069 369 V HN 1.291 nan 8.190 nan 0.000 0.441 373 E N 1.351 121.551 120.200 -0.001 0.000 2.481 373 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 373 E C 1.746 178.411 176.600 0.108 0.000 1.047 373 E CA 0.103 56.554 56.400 0.084 0.000 0.867 373 E CB 0.316 30.124 29.700 0.181 0.000 0.858 373 E HN 0.089 nan 8.360 nan 0.000 0.513 374 I N 1.445 121.980 120.570 -0.058 0.000 2.127 374 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 374 I C -0.648 175.371 176.117 -0.164 0.000 1.075 374 I CA 1.320 62.502 61.300 -0.197 0.000 1.334 374 I CB -2.105 35.586 38.000 -0.514 0.000 1.040 374 I HN 0.028 nan 8.210 nan 0.000 0.405 375 P HA -0.193 nan 4.420 nan 0.000 0.215 375 P C 1.682 178.920 177.300 -0.102 0.000 1.153 375 P CA 1.448 64.470 63.100 -0.130 0.000 0.853 375 P CB -0.088 31.548 31.700 -0.107 0.000 0.788 376 E N -1.217 118.926 120.200 -0.096 0.000 2.085 376 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 376 E C 1.638 178.097 176.600 -0.235 0.000 0.994 376 E CA 1.248 57.547 56.400 -0.169 0.000 0.801 376 E CB -0.455 29.118 29.700 -0.210 0.000 0.743 376 E HN 0.247 nan 8.360 nan 0.000 0.453 377 Y N 0.461 120.699 120.300 -0.104 0.000 2.314 377 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 377 Y C 2.229 178.076 175.900 -0.090 0.000 1.129 377 Y CA 0.875 58.921 58.100 -0.090 0.000 1.201 377 Y CB 0.016 38.417 38.460 -0.098 0.000 0.999 377 Y HN 0.074 nan 8.280 nan 0.000 0.541 378 I N 0.181 120.752 120.570 0.003 0.000 2.264 378 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 378 I C 2.409 178.510 176.117 -0.027 0.000 1.111 378 I CA 1.770 63.048 61.300 -0.035 0.000 1.382 378 I CB -0.260 37.684 38.000 -0.094 0.000 1.060 378 I HN 0.148 nan 8.210 nan 0.000 0.418 379 K N 1.410 121.779 120.400 -0.052 0.000 2.025 379 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 379 K C 2.271 178.844 176.600 -0.046 0.000 1.049 379 K CA 1.389 57.647 56.287 -0.048 0.000 0.933 379 K CB -0.253 32.205 32.500 -0.071 0.000 0.714 379 K HN -0.016 nan 8.250 nan 0.000 0.438 380 R N 0.262 120.711 120.500 -0.086 0.000 2.105 380 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 380 R C 2.101 178.397 176.300 -0.008 0.000 1.135 380 R CA 1.499 57.550 56.100 -0.083 0.000 0.967 380 R CB -0.315 29.868 30.300 -0.195 0.000 0.861 380 R HN 0.277 nan 8.270 nan 0.000 0.442 381 L N 0.599 121.837 121.223 0.024 0.000 2.456 381 L HA -0.162 4.178 4.340 -0.000 0.000 0.224 381 L C 2.139 179.038 176.870 0.048 0.000 1.148 381 L CA 0.962 55.831 54.840 0.047 0.000 0.825 381 L CB -0.247 41.842 42.059 0.049 0.000 0.937 381 L HN 0.341 nan 8.230 nan 0.000 0.450 382 Q N -0.636 119.190 119.800 0.045 0.000 2.181 382 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 382 Q C 1.861 177.897 176.000 0.060 0.000 0.980 382 Q CA 2.058 57.901 55.803 0.067 0.000 0.862 382 Q CB -0.037 28.736 28.738 0.057 0.000 0.905 382 Q HN 0.650 nan 8.270 nan 0.000 0.429 383 T N -4.206 110.373 114.554 0.040 0.000 2.980 383 T HA 0.031 4.380 4.350 -0.000 0.000 0.252 383 T C 0.315 175.036 174.700 0.035 0.000 0.962 383 T CA -0.242 61.880 62.100 0.036 0.000 0.932 383 T CB 0.206 69.087 68.868 0.021 0.000 1.188 383 T HN -0.086 nan 8.240 nan 0.000 0.500 384 D N 2.026 122.446 120.400 0.034 0.000 2.422 384 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 384 D C 0.676 177.006 176.300 0.049 0.000 1.190 384 D CA -0.192 53.831 54.000 0.038 0.000 0.905 384 D CB 1.060 41.883 40.800 0.038 0.000 1.034 384 D HN 0.278 nan 8.370 nan 0.000 0.507 385 K N 0.758 121.186 120.400 0.047 0.000 2.486 385 K HA -0.046 4.274 4.320 -0.000 0.000 0.194 385 K C 1.878 178.506 176.600 0.047 0.000 1.033 385 K CA 0.422 56.739 56.287 0.050 0.000 1.004 385 K CB 0.261 32.790 32.500 0.049 0.000 0.798 385 K HN 0.313 nan 8.250 nan 0.000 0.495 386 S N 0.674 116.401 115.700 0.045 0.000 2.428 386 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 386 S C 0.792 175.418 174.600 0.044 0.000 1.014 386 S CA 0.226 58.452 58.200 0.043 0.000 0.957 386 S CB -0.331 62.894 63.200 0.040 0.000 0.784 386 S HN 0.136 nan 8.310 nan 0.000 0.499 387 L N 2.718 123.973 121.223 0.052 0.000 2.342 387 L HA 0.267 4.607 4.340 -0.000 0.000 0.285 387 L C 1.113 178.008 176.870 0.042 0.000 1.095 387 L CA -0.642 54.228 54.840 0.050 0.000 0.843 387 L CB 0.936 43.039 42.059 0.074 0.000 1.201 387 L HN 0.008 nan 8.230 nan 0.000 0.445 388 V N 1.867 121.801 119.914 0.033 0.000 2.323 388 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 388 V C 0.704 176.814 176.094 0.027 0.000 1.041 388 V CA 1.422 63.742 62.300 0.032 0.000 1.025 388 V CB -0.412 31.429 31.823 0.030 0.000 0.656 388 V HN 0.765 nan 8.190 nan 0.000 0.451 389 K N -0.339 120.070 120.400 0.016 0.000 2.535 389 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 389 K C -1.727 174.866 176.600 -0.013 0.000 0.942 389 K CA -0.304 55.987 56.287 0.007 0.000 0.798 389 K CB 2.157 34.661 32.500 0.005 0.000 1.267 389 K HN -0.093 nan 8.250 nan 0.000 0.434 390 V N 3.937 123.837 119.914 -0.022 0.000 2.495 390 V HA 0.636 4.755 4.120 -0.000 0.000 0.298 390 V C -0.437 175.627 176.094 -0.050 0.000 1.031 390 V CA -0.391 61.862 62.300 -0.078 0.000 0.871 390 V CB 1.834 33.587 31.823 -0.116 0.000 0.988 390 V HN 0.987 nan 8.190 nan 0.000 0.432 394 N N 3.830 122.491 118.700 -0.065 0.000 2.444 394 N HA 0.578 5.318 4.740 -0.000 0.000 0.271 394 N C -0.781 174.674 175.510 -0.091 0.000 1.069 394 N CA -0.279 52.718 53.050 -0.088 0.000 0.965 394 N CB 1.395 39.803 38.487 -0.132 0.000 1.092 394 N HN 0.672 nan 8.380 nan 0.000 0.476 395 E N 0.000 120.161 120.200 -0.066 0.000 2.725 395 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 395 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 395 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 395 E HN 0.000 nan 8.360 nan 0.000 0.440