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 2z6x_1_D DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICI DATA SEQUENCE ATNDITLDGD CFIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALL LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HRIEIKSHDK DATA SEQUENCE DYNNVNLHEH AEAHSGL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.328 62.300 0.046 0.000 1.235 3 V CB 0.000 31.865 31.823 0.070 0.000 1.184 4 I N 1.059 121.652 120.570 0.038 0.000 2.354 4 I HA 0.648 4.818 4.170 0.000 0.000 0.292 4 I C -0.277 175.870 176.117 0.051 0.000 0.989 4 I CA -0.493 60.772 61.300 -0.059 0.000 1.188 4 I CB 1.457 39.384 38.000 -0.122 0.000 1.342 4 I HN 0.648 nan 8.210 nan 0.000 0.457 5 K N 6.928 127.316 120.400 -0.020 0.000 2.098 5 K HA 0.397 4.717 4.320 0.000 0.000 0.257 5 K C -2.083 174.590 176.600 0.122 0.000 0.999 5 K CA -2.040 54.297 56.287 0.083 0.000 0.924 5 K CB 0.561 33.072 32.500 0.018 0.000 1.028 5 K HN 0.371 nan 8.250 nan 0.000 0.466 6 P HA -0.091 nan 4.420 nan 0.000 0.219 6 P C -0.588 176.799 177.300 0.144 0.000 1.146 6 P CA 1.426 64.701 63.100 0.291 0.000 0.808 6 P CB 0.380 32.230 31.700 0.250 0.000 0.779 7 D N -0.653 119.806 120.400 0.099 0.000 2.696 7 D HA 0.343 4.983 4.640 0.000 0.000 0.251 7 D C -0.047 176.295 176.300 0.070 0.000 1.188 7 D CA -0.078 53.978 54.000 0.093 0.000 0.876 7 D CB 1.652 42.498 40.800 0.076 0.000 1.334 7 D HN -0.028 nan 8.370 nan 0.000 0.540 8 M N 0.932 120.607 119.600 0.125 0.000 2.727 8 M HA 0.438 4.918 4.480 0.000 0.000 0.300 8 M C -0.272 176.129 176.300 0.167 0.000 1.246 8 M CA -0.853 54.505 55.300 0.097 0.000 0.835 8 M CB 2.952 35.596 32.600 0.073 0.000 1.755 8 M HN -0.088 nan 8.290 nan 0.000 0.473 9 K N 0.764 121.222 120.400 0.097 0.000 2.258 9 K HA 0.855 5.175 4.320 0.000 0.000 0.236 9 K C -1.229 175.449 176.600 0.131 0.000 1.008 9 K CA -0.740 55.600 56.287 0.088 0.000 0.869 9 K CB 2.225 34.733 32.500 0.014 0.000 1.171 9 K HN 0.509 nan 8.250 nan 0.000 0.447 10 I N 0.944 121.542 120.570 0.048 0.000 2.647 10 I HA 0.349 4.519 4.170 0.000 0.000 0.295 10 I C -1.030 175.020 176.117 -0.111 0.000 1.078 10 I CA -0.815 60.458 61.300 -0.046 0.000 1.048 10 I CB 2.246 40.205 38.000 -0.067 0.000 1.239 10 I HN 0.359 nan 8.210 nan 0.000 0.421 11 K N 6.342 126.621 120.400 -0.202 0.000 2.553 11 K HA 0.678 4.998 4.320 0.000 0.000 0.250 11 K C -1.728 174.797 176.600 -0.126 0.000 0.953 11 K CA -0.631 55.585 56.287 -0.118 0.000 0.800 11 K CB 2.742 35.203 32.500 -0.066 0.000 1.243 11 K HN 0.431 nan 8.250 nan 0.000 0.435 12 L N -0.787 120.429 121.223 -0.012 0.000 2.491 12 L HA 0.713 5.053 4.340 0.000 0.000 0.254 12 L C -1.259 175.691 176.870 0.133 0.000 1.048 12 L CA -0.908 54.000 54.840 0.114 0.000 0.855 12 L CB 2.015 44.265 42.059 0.317 0.000 1.466 12 L HN 0.582 nan 8.230 nan 0.000 0.409 13 R N 1.606 122.212 120.500 0.177 0.000 2.522 13 R HA 0.688 5.028 4.340 0.000 0.000 0.283 13 R C -1.894 174.513 176.300 0.178 0.000 1.074 13 R CA -0.618 55.575 56.100 0.154 0.000 0.925 13 R CB 1.810 32.164 30.300 0.090 0.000 1.205 13 R HN 1.002 nan 8.270 nan 0.000 0.436 14 M N 3.963 123.691 119.600 0.212 0.000 2.243 14 M HA 0.412 4.892 4.480 0.000 0.000 0.324 14 M C -1.359 174.931 176.300 -0.017 0.000 1.031 14 M CA -0.299 55.084 55.300 0.140 0.000 0.949 14 M CB 1.725 34.478 32.600 0.254 0.000 1.615 14 M HN 0.596 nan 8.290 nan 0.000 0.430 15 E N 3.538 123.673 120.200 -0.110 0.000 2.191 15 E HA 0.700 5.050 4.350 0.000 0.000 0.263 15 E C -0.556 175.844 176.600 -0.333 0.000 0.881 15 E CA -0.683 55.582 56.400 -0.226 0.000 0.757 15 E CB 2.298 31.930 29.700 -0.114 0.000 1.147 15 E HN 0.948 nan 8.360 nan 0.000 0.414 16 G N 1.104 109.488 108.800 -0.694 0.000 2.682 16 G HA2 0.766 4.726 3.960 0.000 0.000 0.303 16 G HA3 0.766 4.726 3.960 0.000 0.000 0.303 16 G C -1.707 173.004 174.900 -0.315 0.000 1.341 16 G CA -0.301 44.502 45.100 -0.495 0.000 0.784 16 G HN 0.559 nan 8.290 nan 0.000 0.497 17 A N -1.369 121.552 122.820 0.168 0.000 2.572 17 A HA 0.808 5.128 4.320 0.000 0.000 0.295 17 A C -1.621 176.155 177.584 0.320 0.000 1.072 17 A CA -0.541 51.682 52.037 0.311 0.000 0.691 17 A CB 1.989 21.059 19.000 0.116 0.000 1.291 17 A HN 1.563 nan 8.150 nan 0.000 0.404 18 V N 2.118 122.168 119.914 0.225 0.000 2.569 18 V HA 0.373 4.493 4.120 0.000 0.000 0.301 18 V C -0.189 175.988 176.094 0.138 0.000 1.044 18 V CA -0.729 61.587 62.300 0.027 0.000 0.874 18 V CB 1.463 32.991 31.823 -0.493 0.000 1.002 18 V HN 0.980 nan 8.190 nan 0.000 0.424 19 N N 3.660 122.440 118.700 0.133 0.000 2.710 19 N HA -0.220 4.520 4.740 0.000 0.000 0.249 19 N C 1.183 176.781 175.510 0.147 0.000 1.059 19 N CA 1.935 55.077 53.050 0.155 0.000 0.720 19 N CB -0.971 37.636 38.487 0.200 0.000 0.983 19 N HN 1.625 nan 8.380 nan 0.000 0.544 20 G N -1.761 107.069 108.800 0.051 0.000 2.176 20 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 20 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 20 G C -0.348 174.399 174.900 -0.256 0.000 0.979 20 G CA 0.384 45.421 45.100 -0.104 0.000 0.641 20 G HN 0.695 nan 8.290 nan 0.000 0.530 21 H N 1.290 120.430 119.070 0.117 0.000 2.551 21 H HA 0.343 4.899 4.556 0.000 0.000 0.321 21 H C -2.229 173.248 175.328 0.249 0.000 1.028 21 H CA -1.170 54.972 56.048 0.157 0.000 1.215 21 H CB 2.216 32.074 29.762 0.160 0.000 1.414 21 H HN 0.260 nan 8.280 nan 0.000 0.480 22 P HA 0.150 nan 4.420 nan 0.000 0.272 22 P C -0.586 176.964 177.300 0.418 0.000 1.240 22 P CA -0.057 63.191 63.100 0.247 0.000 0.791 22 P CB 1.011 32.775 31.700 0.107 0.000 0.978 23 F N -3.096 116.950 119.950 0.159 0.000 2.799 23 F HA 0.730 5.257 4.527 0.000 0.000 0.316 23 F C -2.341 173.548 175.800 0.147 0.000 1.155 23 F CA -1.244 56.856 58.000 0.168 0.000 0.916 23 F CB 0.540 39.681 39.000 0.235 0.000 1.294 23 F HN 0.561 nan 8.300 nan 0.000 0.447 24 A N 2.085 125.028 122.820 0.204 0.000 2.520 24 A HA 0.869 5.189 4.320 0.000 0.000 0.298 24 A C -1.822 175.918 177.584 0.261 0.000 1.051 24 A CA -0.726 51.369 52.037 0.098 0.000 0.690 24 A CB 1.528 20.559 19.000 0.051 0.000 1.281 24 A HN 0.891 nan 8.150 nan 0.000 0.402 25 I N 1.285 122.017 120.570 0.269 0.000 2.534 25 I HA 0.336 4.506 4.170 0.000 0.000 0.288 25 I C -0.321 175.912 176.117 0.193 0.000 1.077 25 I CA -0.234 61.237 61.300 0.284 0.000 1.051 25 I CB 2.320 40.593 38.000 0.456 0.000 1.234 25 I HN 0.798 nan 8.210 nan 0.000 0.425 26 E N 3.062 123.327 120.200 0.109 0.000 2.248 26 E HA 0.753 5.103 4.350 0.000 0.000 0.272 26 E C -0.349 176.249 176.600 -0.005 0.000 1.008 26 E CA -0.486 55.952 56.400 0.062 0.000 0.856 26 E CB 2.004 31.733 29.700 0.048 0.000 1.120 26 E HN 0.760 nan 8.360 nan 0.000 0.397 27 G N 0.551 109.342 108.800 -0.016 0.000 2.733 27 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 27 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 27 G C -1.517 173.361 174.900 -0.038 0.000 1.422 27 G CA -0.389 44.670 45.100 -0.068 0.000 0.942 27 G HN 0.397 nan 8.290 nan 0.000 0.510 28 V N 0.020 119.909 119.914 -0.042 0.000 2.962 28 V HA 1.040 5.160 4.120 0.000 0.000 0.313 28 V C 0.626 176.700 176.094 -0.034 0.000 1.099 28 V CA 0.320 62.599 62.300 -0.035 0.000 0.971 28 V CB 1.686 33.495 31.823 -0.024 0.000 1.028 28 V HN 1.629 nan 8.190 nan 0.000 0.430 29 G N 1.658 110.439 108.800 -0.032 0.000 2.341 29 G HA2 0.730 4.690 3.960 0.000 0.000 0.299 29 G HA3 0.730 4.690 3.960 0.000 0.000 0.299 29 G C -2.017 172.868 174.900 -0.025 0.000 1.274 29 G CA 0.114 45.193 45.100 -0.035 0.000 0.853 29 G HN 1.467 nan 8.290 nan 0.000 0.493 30 L N -3.407 117.787 121.223 -0.049 0.000 2.892 30 L HA 1.055 5.395 4.340 0.000 0.000 0.269 30 L C -0.039 176.800 176.870 -0.053 0.000 1.058 30 L CA -0.049 54.791 54.840 -0.000 0.000 0.923 30 L CB 1.329 43.404 42.059 0.026 0.000 1.518 30 L HN 2.074 nan 8.230 nan 0.000 0.402 31 G N -0.108 108.761 108.800 0.116 0.000 2.495 31 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 31 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 31 G C -2.010 173.106 174.900 0.360 0.000 1.397 31 G CA -0.983 44.222 45.100 0.174 0.000 0.790 31 G HN 0.516 nan 8.290 nan 0.000 0.486 32 K N 1.997 122.581 120.400 0.306 0.000 2.354 32 K HA 0.418 4.738 4.320 0.000 0.000 0.257 32 K C -1.508 175.199 176.600 0.178 0.000 1.062 32 K CA -2.453 53.961 56.287 0.211 0.000 0.971 32 K CB 2.282 34.887 32.500 0.175 0.000 1.305 32 K HN 0.177 nan 8.250 nan 0.000 0.449 33 P HA -0.171 nan 4.420 nan 0.000 0.218 33 P C 0.593 177.673 177.300 -0.366 0.000 1.148 33 P CA 1.341 64.180 63.100 -0.434 0.000 0.822 33 P CB 0.134 31.351 31.700 -0.806 0.000 0.784 34 F N -0.115 119.870 119.950 0.058 0.000 2.710 34 F HA 0.081 4.608 4.527 0.000 0.000 0.298 34 F C 2.297 178.152 175.800 0.091 0.000 1.137 34 F CA 0.405 58.446 58.000 0.068 0.000 1.444 34 F CB -0.261 38.771 39.000 0.054 0.000 1.111 34 F HN -0.136 nan 8.300 nan 0.000 0.580 35 E N -0.154 120.175 120.200 0.214 0.000 2.460 35 E HA 0.150 4.500 4.350 0.000 0.000 0.200 35 E C 1.759 178.472 176.600 0.190 0.000 1.011 35 E CA 0.633 57.155 56.400 0.203 0.000 0.912 35 E CB 0.219 30.036 29.700 0.195 0.000 0.953 35 E HN 0.273 nan 8.360 nan 0.000 0.494 36 G N 2.219 111.120 108.800 0.167 0.000 2.221 36 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 36 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 36 G C 0.073 175.105 174.900 0.219 0.000 1.041 36 G CA 0.671 45.858 45.100 0.145 0.000 0.807 36 G HN 0.140 nan 8.290 nan 0.000 0.502 37 K N -0.066 120.492 120.400 0.263 0.000 2.259 37 K HA 0.634 4.954 4.320 0.000 0.000 0.252 37 K C 0.136 176.799 176.600 0.105 0.000 0.936 37 K CA -0.658 55.753 56.287 0.206 0.000 0.810 37 K CB 1.612 34.214 32.500 0.169 0.000 1.143 37 K HN 0.596 nan 8.250 nan 0.000 0.427 38 Q N -0.386 119.384 119.800 -0.050 0.000 2.472 38 Q HA 0.569 4.909 4.340 0.000 0.000 0.281 38 Q C -1.470 174.388 176.000 -0.236 0.000 0.997 38 Q CA -1.064 54.581 55.803 -0.263 0.000 0.828 38 Q CB 1.968 30.301 28.738 -0.676 0.000 1.443 38 Q HN 0.579 nan 8.270 nan 0.000 0.390 39 S N 1.390 116.937 115.700 -0.256 0.000 2.588 39 S HA 0.921 5.391 4.470 0.000 0.000 0.275 39 S C -0.552 174.001 174.600 -0.078 0.000 1.130 39 S CA -0.791 57.278 58.200 -0.217 0.000 0.855 39 S CB 1.693 64.582 63.200 -0.518 0.000 1.116 39 S HN 0.972 nan 8.310 nan 0.000 0.472 40 M N 0.012 119.629 119.600 0.029 0.000 2.682 40 M HA 0.666 5.146 4.480 0.000 0.000 0.272 40 M C -2.451 173.862 176.300 0.021 0.000 1.232 40 M CA -0.683 54.621 55.300 0.006 0.000 0.849 40 M CB 1.867 34.461 32.600 -0.009 0.000 1.695 40 M HN 0.391 nan 8.290 nan 0.000 0.481 41 D N 2.554 122.943 120.400 -0.018 0.000 2.408 41 D HA 0.662 5.302 4.640 0.000 0.000 0.243 41 D C -1.249 175.010 176.300 -0.068 0.000 1.075 41 D CA -0.143 53.841 54.000 -0.027 0.000 0.832 41 D CB 2.240 43.030 40.800 -0.017 0.000 1.162 41 D HN 0.580 nan 8.370 nan 0.000 0.515 42 L N 1.788 122.962 121.223 -0.082 0.000 2.309 42 L HA 0.490 4.830 4.340 0.000 0.000 0.282 42 L C 0.310 177.165 176.870 -0.025 0.000 1.036 42 L CA -0.653 54.121 54.840 -0.109 0.000 0.806 42 L CB 1.461 43.440 42.059 -0.132 0.000 1.220 42 L HN 0.011 nan 8.230 nan 0.000 0.429 43 K N 2.297 122.702 120.400 0.007 0.000 2.502 43 K HA 0.450 4.770 4.320 0.000 0.000 0.254 43 K C -1.079 175.577 176.600 0.093 0.000 0.947 43 K CA -0.629 55.680 56.287 0.037 0.000 0.834 43 K CB 1.886 34.398 32.500 0.019 0.000 1.112 43 K HN 0.327 nan 8.250 nan 0.000 0.427 44 V N 5.202 125.189 119.914 0.122 0.000 2.585 44 V HA 0.028 4.148 4.120 0.000 0.000 0.296 44 V C 0.835 177.005 176.094 0.127 0.000 1.035 44 V CA 0.205 62.606 62.300 0.168 0.000 1.084 44 V CB 1.076 32.997 31.823 0.164 0.000 0.953 44 V HN 0.783 nan 8.190 nan 0.000 0.483 45 K N 2.603 123.089 120.400 0.144 0.000 2.391 45 K HA 0.371 4.691 4.320 0.000 0.000 0.197 45 K C 0.259 176.926 176.600 0.112 0.000 1.087 45 K CA 0.284 56.635 56.287 0.107 0.000 1.012 45 K CB 0.984 33.538 32.500 0.091 0.000 0.925 45 K HN 0.769 nan 8.250 nan 0.000 0.547 46 E N -0.921 119.372 120.200 0.155 0.000 2.372 46 E HA 0.391 4.741 4.350 0.000 0.000 0.279 46 E C -0.425 176.311 176.600 0.227 0.000 0.946 46 E CA -0.224 56.270 56.400 0.157 0.000 0.769 46 E CB 2.129 31.906 29.700 0.128 0.000 1.230 46 E HN 0.114 nan 8.360 nan 0.000 0.442 47 G N 1.307 110.222 108.800 0.192 0.000 2.159 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 47 G C 0.400 175.389 174.900 0.148 0.000 0.977 47 G CA -0.088 45.145 45.100 0.220 0.000 0.652 47 G HN 0.717 nan 8.290 nan 0.000 0.531 48 G N 0.393 109.259 108.800 0.111 0.000 2.420 48 G HA2 0.662 4.622 3.960 0.000 0.000 0.284 48 G HA3 0.662 4.622 3.960 0.000 0.000 0.284 48 G C -1.292 173.629 174.900 0.036 0.000 1.177 48 G CA -0.448 44.687 45.100 0.058 0.000 0.841 48 G HN 0.345 nan 8.290 nan 0.000 0.527 49 P HA 0.235 nan 4.420 nan 0.000 0.287 49 P C 0.117 177.371 177.300 -0.076 0.000 1.294 49 P CA -0.460 62.627 63.100 -0.022 0.000 0.776 49 P CB 1.176 32.863 31.700 -0.022 0.000 0.889 50 L N 5.982 127.115 121.223 -0.151 0.000 2.700 50 L HA -0.038 4.302 4.340 0.000 0.000 0.276 50 L C -1.053 175.585 176.870 -0.386 0.000 1.200 50 L CA -0.728 53.888 54.840 -0.372 0.000 0.951 50 L CB -0.378 41.228 42.059 -0.755 0.000 1.226 50 L HN 0.310 nan 8.230 nan 0.000 0.489 51 P HA 0.092 nan 4.420 nan 0.000 0.244 51 P C -0.771 176.483 177.300 -0.076 0.000 1.632 51 P CA 0.065 63.082 63.100 -0.137 0.000 0.944 51 P CB -0.269 31.385 31.700 -0.078 0.000 1.569 52 F N -2.846 116.966 119.950 -0.230 0.000 2.631 52 F HA 0.752 5.279 4.527 0.000 0.000 0.308 52 F C -0.748 174.852 175.800 -0.334 0.000 1.097 52 F CA -2.310 55.515 58.000 -0.292 0.000 0.952 52 F CB 0.503 39.309 39.000 -0.324 0.000 1.307 52 F HN -0.153 nan 8.300 nan 0.000 0.450 53 A N 2.488 125.215 122.820 -0.154 0.000 2.563 53 A HA 0.015 4.335 4.320 0.000 0.000 0.256 53 A C 0.590 178.031 177.584 -0.240 0.000 1.056 53 A CA 0.151 52.031 52.037 -0.262 0.000 0.775 53 A CB -0.969 17.893 19.000 -0.230 0.000 0.973 53 A HN 1.004 nan 8.150 nan 0.000 0.516 54 Y N 2.159 122.108 120.300 -0.586 0.000 2.151 54 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 54 Y C 1.838 177.652 175.900 -0.143 0.000 1.166 54 Y CA 2.723 60.561 58.100 -0.436 0.000 1.163 54 Y CB 0.056 38.168 38.460 -0.579 0.000 0.974 54 Y HN 0.816 nan 8.280 nan 0.000 0.511 55 D N 0.365 120.750 120.400 -0.026 0.000 2.220 55 D HA -0.260 4.380 4.640 0.000 0.000 0.198 55 D C 2.113 178.524 176.300 0.185 0.000 1.001 55 D CA 2.013 56.025 54.000 0.020 0.000 0.875 55 D CB -0.689 39.947 40.800 -0.272 0.000 0.921 55 D HN 0.699 nan 8.370 nan 0.000 0.454 56 I N -2.052 118.593 120.570 0.125 0.000 2.567 56 I HA -0.182 3.988 4.170 0.000 0.000 0.257 56 I C 1.930 178.258 176.117 0.351 0.000 1.184 56 I CA 1.061 62.600 61.300 0.399 0.000 1.451 56 I CB -0.346 37.788 38.000 0.222 0.000 1.089 56 I HN -0.073 nan 8.210 nan 0.000 0.441 57 L N 1.130 122.332 121.223 -0.036 0.000 2.354 57 L HA 0.005 4.345 4.340 0.000 0.000 0.212 57 L C 2.836 179.593 176.870 -0.189 0.000 1.091 57 L CA 1.046 55.619 54.840 -0.445 0.000 0.828 57 L CB -0.934 40.663 42.059 -0.770 0.000 0.973 57 L HN 0.381 nan 8.230 nan 0.000 0.461 58 T N -2.590 112.076 114.554 0.187 0.000 2.665 58 T HA -0.270 4.080 4.350 0.000 0.000 0.268 58 T C 1.829 176.691 174.700 0.270 0.000 1.035 58 T CA 2.050 64.368 62.100 0.363 0.000 1.151 58 T CB -1.162 68.015 68.868 0.514 0.000 0.862 58 T HN 0.448 nan 8.240 nan 0.000 0.438 59 T N -0.542 114.137 114.554 0.208 0.000 3.163 59 T HA 0.142 4.492 4.350 0.000 0.000 0.260 59 T C 1.647 176.382 174.700 0.059 0.000 1.156 59 T CA 0.419 62.559 62.100 0.067 0.000 1.072 59 T CB -0.579 68.277 68.868 -0.019 0.000 0.937 59 T HN 0.322 nan 8.240 nan 0.000 0.528 60 V N -0.467 119.484 119.914 0.061 0.000 3.307 60 V HA 0.317 4.437 4.120 0.000 0.000 0.253 60 V C 0.840 176.996 176.094 0.104 0.000 1.149 60 V CA 0.089 62.468 62.300 0.130 0.000 1.112 60 V CB -0.594 31.242 31.823 0.021 0.000 0.777 60 V HN 0.347 nan 8.190 nan 0.000 0.464 66 R N 1.830 122.209 120.500 -0.202 0.000 2.377 66 R HA 0.129 4.469 4.340 0.000 0.000 0.207 66 R C 1.184 177.233 176.300 -0.418 0.000 1.075 66 R CA 0.852 56.580 56.100 -0.621 0.000 1.035 66 R CB -0.385 28.782 30.300 -1.889 0.000 0.857 66 R HN 0.480 nan 8.270 nan 0.000 0.475 67 V N -0.145 119.645 119.914 -0.206 0.000 2.490 67 V HA -0.168 3.952 4.120 0.000 0.000 0.250 67 V C 0.632 176.536 176.094 -0.317 0.000 1.061 67 V CA 1.262 63.423 62.300 -0.232 0.000 1.064 67 V CB -0.446 31.075 31.823 -0.504 0.000 0.670 67 V HN 0.159 nan 8.190 nan 0.000 0.461 68 F N 0.969 120.849 119.950 -0.116 0.000 2.661 68 F HA 0.564 5.091 4.527 0.000 0.000 0.356 68 F C 0.420 176.199 175.800 -0.034 0.000 1.244 68 F CA 0.334 58.297 58.000 -0.061 0.000 1.290 68 F CB -0.255 38.728 39.000 -0.028 0.000 1.677 68 F HN 0.071 nan 8.300 nan 0.000 0.649 69 A N 1.805 124.678 122.820 0.088 0.000 2.540 69 A HA 0.487 4.807 4.320 0.000 0.000 0.297 69 A C -0.982 176.668 177.584 0.110 0.000 1.056 69 A CA -1.060 51.007 52.037 0.048 0.000 0.700 69 A CB 1.189 20.199 19.000 0.017 0.000 1.280 69 A HN 0.313 nan 8.150 nan 0.000 0.398 70 K N 2.289 122.711 120.400 0.037 0.000 2.273 70 K HA 0.425 4.745 4.320 0.000 0.000 0.287 70 K C -1.557 175.081 176.600 0.063 0.000 1.089 70 K CA -0.016 56.332 56.287 0.101 0.000 0.909 70 K CB 0.111 32.658 32.500 0.079 0.000 1.123 70 K HN 0.629 nan 8.250 nan 0.000 0.473 71 Y N 4.941 125.281 120.300 0.067 0.000 2.313 71 Y HA 0.232 4.782 4.550 0.000 0.000 0.332 71 Y C -1.652 174.280 175.900 0.054 0.000 1.071 71 Y CA -1.730 56.401 58.100 0.051 0.000 1.169 71 Y CB 0.990 39.477 38.460 0.046 0.000 1.192 71 Y HN 0.656 nan 8.280 nan 0.000 0.487 72 P HA 0.032 nan 4.420 nan 0.000 0.277 72 P C 0.275 177.643 177.300 0.113 0.000 1.276 72 P CA -0.253 62.906 63.100 0.097 0.000 0.788 72 P CB 0.802 32.542 31.700 0.066 0.000 1.114 73 E N 0.700 120.945 120.200 0.075 0.000 2.216 73 E HA -0.165 4.185 4.350 0.000 0.000 0.192 73 E C 1.235 177.864 176.600 0.050 0.000 0.988 73 E CA 1.021 57.456 56.400 0.058 0.000 0.834 73 E CB -0.589 29.133 29.700 0.036 0.000 0.772 73 E HN 0.370 nan 8.360 nan 0.000 0.479 74 N N 0.873 119.603 118.700 0.050 0.000 2.515 74 N HA -0.040 4.700 4.740 0.000 0.000 0.191 74 N C -0.037 175.492 175.510 0.032 0.000 1.182 74 N CA 0.352 53.425 53.050 0.039 0.000 0.879 74 N CB 0.091 38.603 38.487 0.043 0.000 0.984 74 N HN 0.242 nan 8.380 nan 0.000 0.453 75 I N 0.717 121.313 120.570 0.043 0.000 2.545 75 I HA 0.243 4.413 4.170 0.000 0.000 0.292 75 I C -0.272 175.852 176.117 0.013 0.000 1.040 75 I CA -1.280 60.026 61.300 0.009 0.000 1.068 75 I CB 2.622 40.615 38.000 -0.011 0.000 1.251 75 I HN -0.306 nan 8.210 nan 0.000 0.424 76 V N 3.895 123.768 119.914 -0.069 0.000 2.655 76 V HA -0.009 4.111 4.120 0.000 0.000 0.300 76 V C 0.222 176.158 176.094 -0.264 0.000 1.044 76 V CA 0.192 62.424 62.300 -0.114 0.000 1.095 76 V CB 0.849 32.617 31.823 -0.092 0.000 0.952 76 V HN 0.673 nan 8.190 nan 0.000 0.485 77 D N 3.311 123.498 120.400 -0.355 0.000 2.485 77 D HA 0.096 4.736 4.640 0.000 0.000 0.221 77 D C 0.538 176.555 176.300 -0.471 0.000 1.112 77 D CA -0.392 53.199 54.000 -0.682 0.000 0.911 77 D CB 0.533 41.012 40.800 -0.536 0.000 1.019 77 D HN 0.573 nan 8.370 nan 0.000 0.516 78 Y N 3.833 123.691 120.300 -0.735 0.000 2.165 78 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 78 Y C 1.219 176.655 175.900 -0.774 0.000 1.155 78 Y CA 1.813 59.450 58.100 -0.772 0.000 1.164 78 Y CB -0.189 37.642 38.460 -1.047 0.000 0.978 78 Y HN 0.321 nan 8.280 nan 0.000 0.513 79 F N 0.003 119.732 119.950 -0.368 0.000 2.146 79 F HA -0.087 4.440 4.527 0.000 0.000 0.298 79 F C 2.291 178.033 175.800 -0.096 0.000 1.096 79 F CA 1.514 59.259 58.000 -0.424 0.000 1.275 79 F CB -0.761 38.003 39.000 -0.393 0.000 1.008 79 F HN -0.149 nan 8.300 nan 0.000 0.480 80 K N 0.107 120.538 120.400 0.051 0.000 2.155 80 K HA -0.106 4.214 4.320 0.000 0.000 0.203 80 K C 1.878 178.565 176.600 0.145 0.000 1.052 80 K CA 1.013 57.388 56.287 0.146 0.000 0.948 80 K CB -0.266 32.260 32.500 0.043 0.000 0.728 80 K HN 0.398 nan 8.250 nan 0.000 0.448 81 Q N 0.207 119.985 119.800 -0.036 0.000 2.378 81 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 81 Q C 1.793 177.735 176.000 -0.098 0.000 0.954 81 Q CA 1.115 56.883 55.803 -0.059 0.000 0.901 81 Q CB 0.167 28.827 28.738 -0.131 0.000 0.981 81 Q HN 0.217 nan 8.270 nan 0.000 0.483 82 S N -0.400 115.183 115.700 -0.194 0.000 2.607 82 S HA 0.039 4.509 4.470 0.000 0.000 0.224 82 S C 0.218 174.578 174.600 -0.400 0.000 0.969 82 S CA -0.244 57.745 58.200 -0.352 0.000 0.927 82 S CB -0.054 62.820 63.200 -0.544 0.000 0.772 82 S HN 0.078 nan 8.310 nan 0.000 0.533 83 F N 1.881 121.852 119.950 0.034 0.000 2.457 83 F HA 0.493 5.020 4.527 -0.000 0.000 0.330 83 F C -1.395 174.423 175.800 0.030 0.000 1.069 83 F CA -2.362 55.683 58.000 0.075 0.000 1.009 83 F CB 0.963 40.036 39.000 0.121 0.000 1.276 83 F HN -0.139 nan 8.300 nan 0.000 0.492 84 P HA -0.002 nan 4.420 nan 0.000 0.245 84 P C 0.341 177.736 177.300 0.158 0.000 1.212 84 P CA 0.772 64.037 63.100 0.275 0.000 0.774 84 P CB 0.278 32.067 31.700 0.149 0.000 0.999 85 E N 0.690 120.896 120.200 0.010 0.000 2.051 85 E HA 0.123 4.473 4.350 0.000 0.000 0.192 85 E C 1.483 178.012 176.600 -0.117 0.000 0.991 85 E CA 1.549 57.922 56.400 -0.045 0.000 0.799 85 E CB -0.822 28.833 29.700 -0.075 0.000 0.748 85 E HN 0.356 nan 8.360 nan 0.000 0.449 86 G N -0.929 107.616 108.800 -0.426 0.000 2.548 86 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 86 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 86 G C -0.948 173.799 174.900 -0.254 0.000 1.308 86 G CA -0.394 44.306 45.100 -0.667 0.000 0.924 86 G HN 0.418 nan 8.290 nan 0.000 0.540 87 Y N -2.195 117.967 120.300 -0.230 0.000 2.750 87 Y HA 0.844 5.394 4.550 0.000 0.000 0.335 87 Y C -0.126 175.824 175.900 0.083 0.000 1.252 87 Y CA -0.385 57.683 58.100 -0.053 0.000 1.064 87 Y CB 0.762 39.211 38.460 -0.018 0.000 1.321 87 Y HN 2.011 nan 8.280 nan 0.000 0.451 88 S N 1.028 116.747 115.700 0.033 0.000 2.667 88 S HA 0.879 5.349 4.470 0.000 0.000 0.292 88 S C -1.478 173.284 174.600 0.271 0.000 1.126 88 S CA -0.499 57.652 58.200 -0.082 0.000 0.881 88 S CB 2.325 65.477 63.200 -0.079 0.000 1.132 88 S HN 1.537 nan 8.310 nan 0.000 0.492 89 W N -0.194 121.154 121.300 0.080 0.000 3.118 89 W HA 0.769 5.429 4.660 -0.000 0.000 0.328 89 W C -1.752 174.741 176.519 -0.044 0.000 1.239 89 W CA -0.811 56.580 57.345 0.077 0.000 1.176 89 W CB 0.806 30.367 29.460 0.169 0.000 1.433 89 W HN 0.754 nan 8.180 nan 0.000 0.562 90 E N 1.700 122.152 120.200 0.420 0.000 2.317 90 E HA 0.619 4.969 4.350 0.000 0.000 0.270 90 E C -1.227 175.536 176.600 0.271 0.000 0.885 90 E CA -1.099 55.454 56.400 0.255 0.000 0.760 90 E CB 3.540 33.278 29.700 0.063 0.000 1.227 90 E HN 0.388 nan 8.360 nan 0.000 0.434 91 R N 1.153 121.776 120.500 0.205 0.000 2.604 91 R HA 0.420 4.760 4.340 0.000 0.000 0.270 91 R C -1.697 174.538 176.300 -0.108 0.000 1.052 91 R CA -0.454 55.635 56.100 -0.018 0.000 0.902 91 R CB 2.140 32.353 30.300 -0.146 0.000 1.233 91 R HN 0.501 nan 8.270 nan 0.000 0.455 92 S N 3.975 119.572 115.700 -0.170 0.000 2.454 92 S HA 0.582 5.052 4.470 0.000 0.000 0.306 92 S C -0.673 173.780 174.600 -0.245 0.000 1.100 92 S CA -0.654 57.447 58.200 -0.165 0.000 1.087 92 S CB 0.783 63.919 63.200 -0.107 0.000 1.019 92 S HN 0.552 nan 8.310 nan 0.000 0.480 93 M N 4.982 124.439 119.600 -0.237 0.000 2.022 93 M HA 0.319 4.799 4.480 0.000 0.000 0.298 93 M C -0.514 175.715 176.300 -0.119 0.000 0.909 93 M CA -0.166 54.968 55.300 -0.276 0.000 0.914 93 M CB 1.265 33.640 32.600 -0.375 0.000 1.486 93 M HN 0.594 nan 8.290 nan 0.000 0.415 94 N N 2.375 121.002 118.700 -0.121 0.000 2.457 94 N HA 0.371 5.111 4.740 0.000 0.000 0.250 94 N C -1.580 173.850 175.510 -0.134 0.000 0.982 94 N CA -0.421 52.588 53.050 -0.068 0.000 0.941 94 N CB 1.091 39.551 38.487 -0.045 0.000 1.120 94 N HN 0.415 nan 8.380 nan 0.000 0.505 95 Y N 1.131 121.411 120.300 -0.033 0.000 2.301 95 Y HA 0.051 4.601 4.550 0.000 0.000 0.328 95 Y C 1.845 177.719 175.900 -0.043 0.000 1.242 95 Y CA -0.393 57.649 58.100 -0.096 0.000 1.323 95 Y CB 0.860 39.274 38.460 -0.076 0.000 1.266 95 Y HN 0.585 nan 8.280 nan 0.000 0.527 96 E N -0.147 120.116 120.200 0.106 0.000 2.268 96 E HA -0.197 4.153 4.350 0.000 0.000 0.195 96 E C 0.332 177.050 176.600 0.197 0.000 0.995 96 E CA 1.470 57.956 56.400 0.143 0.000 0.836 96 E CB -0.186 29.605 29.700 0.152 0.000 0.763 96 E HN 0.765 nan 8.360 nan 0.000 0.491 97 D N -0.254 120.336 120.400 0.316 0.000 2.325 97 D HA 0.098 4.738 4.640 0.000 0.000 0.225 97 D C 1.291 177.662 176.300 0.119 0.000 1.096 97 D CA 0.501 54.638 54.000 0.228 0.000 0.844 97 D CB 0.504 41.473 40.800 0.282 0.000 0.925 97 D HN 0.372 nan 8.370 nan 0.000 0.513 98 G N -0.644 108.205 108.800 0.081 0.000 2.234 98 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 98 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 98 G C 0.725 175.542 174.900 -0.137 0.000 0.997 98 G CA -0.078 45.014 45.100 -0.013 0.000 0.623 98 G HN 0.778 nan 8.290 nan 0.000 0.514 99 G N 0.204 108.842 108.800 -0.270 0.000 2.491 99 G HA2 0.557 4.517 3.960 0.000 0.000 0.238 99 G HA3 0.557 4.517 3.960 0.000 0.000 0.238 99 G C -0.332 174.271 174.900 -0.495 0.000 1.277 99 G CA 0.587 45.130 45.100 -0.927 0.000 0.851 99 G HN 1.050 nan 8.290 nan 0.000 0.573 100 I N 0.000 120.282 120.570 -0.480 0.000 2.569 100 I HA 0.377 4.547 4.170 0.000 0.000 0.290 100 I C -0.301 175.760 176.117 -0.094 0.000 1.088 100 I CA -0.773 60.445 61.300 -0.137 0.000 1.047 100 I CB 1.568 39.495 38.000 -0.120 0.000 1.237 100 I HN 0.340 nan 8.210 nan 0.000 0.421 101 C N 5.792 125.101 119.300 0.014 0.000 2.561 101 C HA 0.820 5.280 4.460 0.000 0.000 0.319 101 C C -0.123 174.723 174.990 -0.240 0.000 1.198 101 C CA -0.657 58.270 59.018 -0.152 0.000 1.665 101 C CB 1.348 29.059 27.740 -0.048 0.000 2.258 101 C HN 0.694 nan 8.230 nan 0.000 0.493 102 I N 1.901 122.249 120.570 -0.369 0.000 2.656 102 I HA 0.700 4.870 4.170 0.000 0.000 0.292 102 I C -0.145 175.812 176.117 -0.266 0.000 1.144 102 I CA 0.014 61.166 61.300 -0.247 0.000 1.038 102 I CB 1.818 39.716 38.000 -0.171 0.000 1.244 102 I HN 0.803 nan 8.210 nan 0.000 0.420 103 A N 2.930 125.696 122.820 -0.090 0.000 2.594 103 A HA 0.972 5.292 4.320 0.000 0.000 0.291 103 A C -0.893 176.648 177.584 -0.071 0.000 1.105 103 A CA -0.557 51.467 52.037 -0.023 0.000 0.694 103 A CB 2.105 21.222 19.000 0.195 0.000 1.291 103 A HN 0.646 nan 8.150 nan 0.000 0.410 104 T N -0.835 113.532 114.554 -0.313 0.000 2.993 104 T HA 0.660 5.010 4.350 0.000 0.000 0.312 104 T C -1.303 172.910 174.700 -0.813 0.000 1.115 104 T CA -0.708 61.075 62.100 -0.528 0.000 1.027 104 T CB 1.632 70.336 68.868 -0.273 0.000 1.116 104 T HN 0.861 nan 8.240 nan 0.000 0.464 105 N N 1.238 119.188 118.700 -1.250 0.000 2.352 105 N HA 0.427 5.167 4.740 0.000 0.000 0.291 105 N C -2.085 173.036 175.510 -0.650 0.000 1.040 105 N CA -0.531 51.933 53.050 -0.975 0.000 0.864 105 N CB 2.374 40.094 38.487 -1.280 0.000 1.440 105 N HN 0.913 nan 8.380 nan 0.000 0.483 106 D N 2.903 123.103 120.400 -0.334 0.000 2.280 106 D HA 0.437 5.077 4.640 0.000 0.000 0.236 106 D C -0.567 175.676 176.300 -0.095 0.000 1.082 106 D CA -0.349 53.530 54.000 -0.202 0.000 0.834 106 D CB 0.675 41.409 40.800 -0.110 0.000 1.100 106 D HN 0.448 nan 8.370 nan 0.000 0.486 107 I N 4.043 124.541 120.570 -0.121 0.000 2.382 107 I HA 0.313 4.483 4.170 0.000 0.000 0.286 107 I C 0.318 176.558 176.117 0.205 0.000 1.002 107 I CA -0.604 60.763 61.300 0.111 0.000 1.135 107 I CB 1.640 39.656 38.000 0.027 0.000 1.288 107 I HN 0.396 nan 8.210 nan 0.000 0.448 108 T N 3.539 118.267 114.554 0.290 0.000 2.927 108 T HA 0.771 5.121 4.350 0.000 0.000 0.286 108 T C -0.784 174.124 174.700 0.347 0.000 1.040 108 T CA -0.870 61.389 62.100 0.265 0.000 1.010 108 T CB 2.332 71.284 68.868 0.140 0.000 1.177 108 T HN 0.294 nan 8.240 nan 0.000 0.546 109 L N 0.962 122.330 121.223 0.242 0.000 2.409 109 L HA 0.717 5.057 4.340 0.000 0.000 0.272 109 L C -1.760 175.116 176.870 0.011 0.000 0.980 109 L CA -0.474 54.421 54.840 0.091 0.000 0.826 109 L CB 1.848 43.971 42.059 0.108 0.000 1.268 109 L HN 0.902 nan 8.230 nan 0.000 0.407 110 D N 3.994 124.362 120.400 -0.053 0.000 2.438 110 D HA 0.603 5.243 4.640 0.000 0.000 0.257 110 D C 0.798 177.052 176.300 -0.077 0.000 1.148 110 D CA 0.869 54.843 54.000 -0.042 0.000 0.902 110 D CB 0.758 41.543 40.800 -0.025 0.000 1.062 110 D HN 0.960 nan 8.370 nan 0.000 0.518 111 G N 4.314 113.069 108.800 -0.075 0.000 4.026 111 G HA2 -0.339 3.621 3.960 0.000 0.000 0.309 111 G HA3 -0.339 3.621 3.960 0.000 0.000 0.309 111 G C 0.599 175.416 174.900 -0.138 0.000 1.411 111 G CA 0.620 45.672 45.100 -0.081 0.000 1.037 111 G HN 0.650 nan 8.290 nan 0.000 0.687 112 D N -0.361 119.947 120.400 -0.153 0.000 2.582 112 D HA 0.398 5.038 4.640 0.000 0.000 0.246 112 D C 0.087 176.240 176.300 -0.245 0.000 1.334 112 D CA 0.497 54.373 54.000 -0.207 0.000 0.805 112 D CB -0.324 40.408 40.800 -0.113 0.000 1.087 112 D HN 0.741 nan 8.370 nan 0.000 0.499 113 C N 1.338 120.497 119.300 -0.236 0.000 2.322 113 C HA 0.603 5.063 4.460 0.000 0.000 0.324 113 C C -0.376 174.500 174.990 -0.191 0.000 1.249 113 C CA -0.856 58.061 59.018 -0.169 0.000 1.453 113 C CB -1.152 26.540 27.740 -0.081 0.000 2.145 113 C HN 0.188 nan 8.230 nan 0.000 0.466 114 F N 6.000 125.918 119.950 -0.053 0.000 2.471 114 F HA 0.455 4.982 4.527 -0.000 0.000 0.353 114 F C 0.805 176.482 175.800 -0.206 0.000 1.113 114 F CA -0.065 57.906 58.000 -0.049 0.000 1.262 114 F CB 0.590 39.623 39.000 0.055 0.000 1.146 114 F HN 0.288 nan 8.300 nan 0.000 0.578 115 I N 4.400 125.029 120.570 0.099 0.000 2.420 115 I HA 0.173 4.343 4.170 0.000 0.000 0.282 115 I C -1.007 175.196 176.117 0.144 0.000 1.019 115 I CA -1.019 60.284 61.300 0.005 0.000 1.130 115 I CB 0.535 38.566 38.000 0.052 0.000 1.262 115 I HN 0.357 nan 8.210 nan 0.000 0.454 116 Y N 3.568 123.944 120.300 0.126 0.000 2.326 116 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 116 Y C 0.740 176.662 175.900 0.036 0.000 1.023 116 Y CA -1.455 56.689 58.100 0.074 0.000 1.143 116 Y CB 0.820 39.342 38.460 0.103 0.000 1.183 116 Y HN 0.500 nan 8.280 nan 0.000 0.485 117 E N 4.419 124.704 120.200 0.142 0.000 2.073 117 E HA 0.523 4.873 4.350 0.000 0.000 0.269 117 E C -1.343 175.248 176.600 -0.016 0.000 0.917 117 E CA -0.236 56.197 56.400 0.055 0.000 0.757 117 E CB 0.446 30.154 29.700 0.013 0.000 1.111 117 E HN 0.667 nan 8.360 nan 0.000 0.410 118 I N 3.318 123.893 120.570 0.009 0.000 2.493 118 I HA 0.483 4.653 4.170 0.000 0.000 0.298 118 I C -0.180 175.904 176.117 -0.054 0.000 0.998 118 I CA -1.060 60.202 61.300 -0.064 0.000 1.137 118 I CB 1.826 39.823 38.000 -0.006 0.000 1.310 118 I HN 0.338 nan 8.210 nan 0.000 0.445 119 R N 4.752 125.199 120.500 -0.088 0.000 2.670 119 R HA 0.627 4.967 4.340 0.000 0.000 0.289 119 R C -2.040 174.283 176.300 0.039 0.000 0.965 119 R CA -0.574 55.495 56.100 -0.052 0.000 0.899 119 R CB 1.333 31.581 30.300 -0.085 0.000 1.173 119 R HN 0.499 nan 8.270 nan 0.000 0.456 120 F N 2.349 122.225 119.950 -0.124 0.000 2.573 120 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 120 F C -1.570 174.222 175.800 -0.013 0.000 1.148 120 F CA -0.478 57.492 58.000 -0.049 0.000 0.940 120 F CB 2.022 41.037 39.000 0.024 0.000 1.214 120 F HN 0.647 nan 8.300 nan 0.000 0.448 121 D N 3.212 123.328 120.400 -0.473 0.000 2.964 121 D HA 0.637 5.277 4.640 0.000 0.000 0.234 121 D C -0.814 175.237 176.300 -0.415 0.000 1.223 121 D CA -0.451 53.374 54.000 -0.291 0.000 0.889 121 D CB 2.242 42.951 40.800 -0.152 0.000 1.609 121 D HN 0.777 nan 8.370 nan 0.000 0.523 122 G N 0.308 108.996 108.800 -0.186 0.000 2.687 122 G HA2 0.626 4.586 3.960 0.000 0.000 0.301 122 G HA3 0.626 4.586 3.960 0.000 0.000 0.301 122 G C -0.692 174.225 174.900 0.028 0.000 1.416 122 G CA -0.759 44.307 45.100 -0.058 0.000 1.005 122 G HN 0.479 nan 8.290 nan 0.000 0.509 123 V N -0.412 119.465 119.914 -0.062 0.000 3.156 123 V HA 0.677 4.797 4.120 0.000 0.000 0.311 123 V C 0.544 176.530 176.094 -0.180 0.000 1.208 123 V CA -1.179 61.086 62.300 -0.058 0.000 1.063 123 V CB 1.753 33.539 31.823 -0.062 0.000 1.098 123 V HN 0.740 nan 8.190 nan 0.000 0.452 124 N N -0.923 117.721 118.700 -0.094 0.000 2.693 124 N HA -0.209 4.531 4.740 0.000 0.000 0.249 124 N C -0.681 174.733 175.510 -0.159 0.000 1.119 124 N CA 1.055 54.038 53.050 -0.111 0.000 0.717 124 N CB -1.303 37.109 38.487 -0.126 0.000 1.071 124 N HN 0.706 nan 8.380 nan 0.000 0.555 125 F N 1.405 121.344 119.950 -0.018 0.000 2.472 125 F HA 0.247 4.774 4.527 -0.000 0.000 0.364 125 F C -1.363 174.426 175.800 -0.019 0.000 1.090 125 F CA -1.811 56.172 58.000 -0.029 0.000 1.188 125 F CB 0.360 39.316 39.000 -0.074 0.000 1.105 125 F HN -0.135 nan 8.300 nan 0.000 0.536 126 P HA -0.019 nan 4.420 nan 0.000 0.265 126 P C 0.095 177.438 177.300 0.071 0.000 1.187 126 P CA 0.278 63.428 63.100 0.084 0.000 0.766 126 P CB 0.798 32.534 31.700 0.059 0.000 0.820 127 A N 3.812 126.659 122.820 0.045 0.000 1.972 127 A HA -0.207 4.113 4.320 0.000 0.000 0.219 127 A C 1.423 179.008 177.584 0.001 0.000 1.169 127 A CA 1.943 53.996 52.037 0.025 0.000 0.635 127 A CB -1.097 17.915 19.000 0.021 0.000 0.810 127 A HN 0.718 nan 8.150 nan 0.000 0.446 128 N N -0.421 118.278 118.700 -0.002 0.000 2.270 128 N HA 0.259 4.999 4.740 0.000 0.000 0.198 128 N C 0.673 176.159 175.510 -0.040 0.000 1.117 128 N CA 0.520 53.557 53.050 -0.020 0.000 0.845 128 N CB -0.374 38.104 38.487 -0.014 0.000 0.980 128 N HN 0.287 nan 8.380 nan 0.000 0.486 129 G N 0.621 109.399 108.800 -0.037 0.000 2.537 129 G HA2 0.302 4.262 3.960 0.000 0.000 0.273 129 G HA3 0.302 4.262 3.960 0.000 0.000 0.273 129 G C -1.550 173.255 174.900 -0.158 0.000 1.189 129 G CA -1.381 43.667 45.100 -0.085 0.000 0.881 129 G HN -0.066 nan 8.290 nan 0.000 0.535 130 P HA -0.152 nan 4.420 nan 0.000 0.217 130 P C 1.998 179.134 177.300 -0.274 0.000 1.151 130 P CA 0.707 63.614 63.100 -0.322 0.000 0.849 130 P CB 0.148 31.516 31.700 -0.554 0.000 0.787 131 V N -1.184 118.556 119.914 -0.289 0.000 2.244 131 V HA -0.212 3.908 4.120 0.000 0.000 0.244 131 V C 2.231 178.186 176.094 -0.231 0.000 1.042 131 V CA 1.760 63.863 62.300 -0.327 0.000 1.006 131 V CB -1.035 30.377 31.823 -0.686 0.000 0.641 131 V HN 0.079 nan 8.190 nan 0.000 0.446 132 M N -0.491 119.012 119.600 -0.161 0.000 2.476 132 M HA -0.046 4.434 4.480 0.000 0.000 0.262 132 M C 1.834 178.082 176.300 -0.087 0.000 1.079 132 M CA 1.203 56.451 55.300 -0.086 0.000 1.104 132 M CB -1.035 31.549 32.600 -0.028 0.000 1.409 132 M HN 0.436 nan 8.290 nan 0.000 0.467 133 Q N 0.226 119.962 119.800 -0.107 0.000 2.319 133 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 133 Q C -0.252 175.679 176.000 -0.115 0.000 0.896 133 Q CA -0.170 55.575 55.803 -0.097 0.000 0.942 133 Q CB 0.375 29.058 28.738 -0.091 0.000 1.083 133 Q HN 0.390 nan 8.270 nan 0.000 0.510 134 K N 0.898 121.210 120.400 -0.148 0.000 3.257 134 K HA -0.217 4.103 4.320 0.000 0.000 0.270 134 K C 0.062 176.574 176.600 -0.147 0.000 0.984 134 K CA 0.361 56.544 56.287 -0.173 0.000 0.739 134 K CB -0.825 31.572 32.500 -0.173 0.000 1.351 134 K HN 0.265 nan 8.250 nan 0.000 0.463 135 R N 0.196 120.604 120.500 -0.154 0.000 2.388 135 R HA 0.002 4.342 4.340 0.000 0.000 0.247 135 R C 0.765 176.982 176.300 -0.138 0.000 0.931 135 R CA 0.559 56.579 56.100 -0.133 0.000 1.082 135 R CB 0.397 30.616 30.300 -0.136 0.000 1.135 135 R HN 0.421 nan 8.270 nan 0.000 0.525 136 T N -2.968 111.492 114.554 -0.158 0.000 2.909 136 T HA 0.291 4.641 4.350 0.000 0.000 0.286 136 T C 1.230 175.857 174.700 -0.123 0.000 1.002 136 T CA -0.758 61.248 62.100 -0.157 0.000 1.074 136 T CB 2.109 70.855 68.868 -0.204 0.000 0.984 136 T HN -0.209 nan 8.240 nan 0.000 0.495 137 V N 2.037 121.887 119.914 -0.107 0.000 2.627 137 V HA 0.327 4.447 4.120 0.000 0.000 0.239 137 V C 0.578 176.652 176.094 -0.034 0.000 1.077 137 V CA 1.165 63.433 62.300 -0.053 0.000 1.103 137 V CB -0.799 30.996 31.823 -0.047 0.000 0.802 137 V HN 1.185 nan 8.190 nan 0.000 0.482 138 K N -2.463 117.897 120.400 -0.067 0.000 2.931 138 K HA 0.181 4.501 4.320 0.000 0.000 0.292 138 K C -2.011 174.584 176.600 -0.008 0.000 1.077 138 K CA -0.869 55.405 56.287 -0.021 0.000 0.829 138 K CB 0.147 32.698 32.500 0.084 0.000 1.488 138 K HN -0.001 nan 8.250 nan 0.000 0.358 139 W N 1.467 122.840 121.300 0.120 0.000 2.251 139 W HA 0.271 4.931 4.660 0.000 0.000 0.329 139 W C 0.378 176.960 176.519 0.104 0.000 1.234 139 W CA -0.222 57.190 57.345 0.111 0.000 1.228 139 W CB 0.877 30.394 29.460 0.094 0.000 1.135 139 W HN 0.297 nan 8.180 nan 0.000 0.576 140 E N 2.275 122.720 120.200 0.409 0.000 2.283 140 E HA 0.273 4.623 4.350 0.000 0.000 0.271 140 E C -1.998 174.717 176.600 0.191 0.000 1.031 140 E CA -1.679 54.880 56.400 0.265 0.000 0.868 140 E CB 0.388 30.233 29.700 0.243 0.000 1.094 140 E HN 0.002 nan 8.360 nan 0.000 0.401 141 P HA 0.008 nan 4.420 nan 0.000 0.270 141 P C -0.646 176.695 177.300 0.069 0.000 1.227 141 P CA 0.170 63.339 63.100 0.115 0.000 0.788 141 P CB 0.596 32.359 31.700 0.105 0.000 0.926 142 S N -1.581 114.158 115.700 0.065 0.000 2.636 142 S HA 0.627 5.097 4.470 0.000 0.000 0.268 142 S C -1.299 173.349 174.600 0.080 0.000 1.159 142 S CA -0.729 57.489 58.200 0.031 0.000 0.815 142 S CB 1.086 64.246 63.200 -0.066 0.000 1.130 142 S HN 0.238 nan 8.310 nan 0.000 0.471 143 T N 1.365 115.960 114.554 0.068 0.000 2.815 143 T HA 0.507 4.857 4.350 0.000 0.000 0.289 143 T C -0.937 173.831 174.700 0.113 0.000 1.000 143 T CA -0.431 61.735 62.100 0.110 0.000 0.958 143 T CB 1.259 70.192 68.868 0.108 0.000 0.944 143 T HN 0.694 nan 8.240 nan 0.000 0.442 144 E N 2.657 122.936 120.200 0.132 0.000 2.227 144 E HA 0.337 4.687 4.350 0.000 0.000 0.282 144 E C -0.820 175.776 176.600 -0.006 0.000 1.015 144 E CA -0.834 55.614 56.400 0.080 0.000 0.823 144 E CB 0.547 30.347 29.700 0.167 0.000 1.081 144 E HN 0.163 nan 8.360 nan 0.000 0.396 145 K N 3.820 124.195 120.400 -0.041 0.000 2.253 145 K HA 0.323 4.643 4.320 0.000 0.000 0.277 145 K C -1.201 175.194 176.600 -0.342 0.000 1.053 145 K CA -0.362 55.782 56.287 -0.238 0.000 0.892 145 K CB 0.827 33.313 32.500 -0.024 0.000 1.102 145 K HN 0.333 nan 8.250 nan 0.000 0.469 146 L N 5.088 125.890 121.223 -0.702 0.000 2.333 146 L HA 0.527 4.867 4.340 0.000 0.000 0.280 146 L C -0.863 175.638 176.870 -0.615 0.000 1.004 146 L CA -0.825 53.641 54.840 -0.623 0.000 0.820 146 L CB 0.442 42.119 42.059 -0.638 0.000 1.247 146 L HN 0.535 nan 8.230 nan 0.000 0.416 147 Y N 0.751 120.827 120.300 -0.374 0.000 2.588 147 Y HA 0.837 5.387 4.550 -0.000 0.000 0.343 147 Y C -0.668 175.164 175.900 -0.115 0.000 1.065 147 Y CA -1.741 56.242 58.100 -0.195 0.000 1.038 147 Y CB 0.839 39.293 38.460 -0.011 0.000 1.297 147 Y HN 0.155 nan 8.280 nan 0.000 0.467 148 V N 2.755 122.671 119.914 0.002 0.000 2.649 148 V HA 0.586 4.706 4.120 0.000 0.000 0.292 148 V C -0.368 175.754 176.094 0.046 0.000 1.055 148 V CA -0.222 62.038 62.300 -0.067 0.000 1.023 148 V CB 1.181 32.983 31.823 -0.035 0.000 0.992 148 V HN 0.777 nan 8.190 nan 0.000 0.480 149 R N 3.149 123.636 120.500 -0.022 0.000 2.518 149 R HA 0.325 4.665 4.340 0.000 0.000 0.287 149 R C -0.756 175.546 176.300 0.005 0.000 1.135 149 R CA -0.301 55.823 56.100 0.041 0.000 0.967 149 R CB 0.481 30.830 30.300 0.081 0.000 1.212 149 R HN 0.764 nan 8.270 nan 0.000 0.422 150 D N 3.912 124.322 120.400 0.017 0.000 2.723 150 D HA -0.190 4.450 4.640 0.000 0.000 0.236 150 D C 0.583 176.887 176.300 0.006 0.000 1.138 150 D CA 1.966 55.973 54.000 0.012 0.000 0.676 150 D CB -1.073 39.735 40.800 0.013 0.000 1.069 150 D HN 1.156 nan 8.370 nan 0.000 0.430 151 G N -2.058 106.742 108.800 0.001 0.000 2.176 151 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 151 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 151 G C 0.422 175.327 174.900 0.009 0.000 0.979 151 G CA 1.057 46.163 45.100 0.009 0.000 0.641 151 G HN 1.314 nan 8.290 nan 0.000 0.530 152 V N -3.066 116.826 119.914 -0.037 0.000 3.156 152 V HA 0.931 5.051 4.120 0.000 0.000 0.311 152 V C -0.126 175.811 176.094 -0.262 0.000 1.208 152 V CA -1.478 60.776 62.300 -0.077 0.000 1.063 152 V CB 1.972 33.807 31.823 0.019 0.000 1.098 152 V HN 0.755 nan 8.190 nan 0.000 0.452 153 L N 2.089 123.063 121.223 -0.415 0.000 2.307 153 L HA 0.699 5.039 4.340 0.000 0.000 0.282 153 L C -0.169 176.572 176.870 -0.214 0.000 1.051 153 L CA -0.117 54.459 54.840 -0.440 0.000 0.804 153 L CB 1.025 42.620 42.059 -0.773 0.000 1.197 153 L HN 0.771 nan 8.230 nan 0.000 0.431 154 K N 3.205 123.349 120.400 -0.426 0.000 2.259 154 K HA 0.822 5.142 4.320 0.000 0.000 0.249 154 K C -0.536 175.772 176.600 -0.486 0.000 0.942 154 K CA -0.657 55.296 56.287 -0.556 0.000 0.816 154 K CB 2.025 33.921 32.500 -1.007 0.000 1.155 154 K HN 0.779 nan 8.250 nan 0.000 0.428 155 G N 2.312 110.942 108.800 -0.282 0.000 2.704 155 G HA2 0.407 4.367 3.960 0.000 0.000 0.280 155 G HA3 0.407 4.367 3.960 0.000 0.000 0.280 155 G C -1.372 173.488 174.900 -0.068 0.000 1.499 155 G CA -0.507 44.538 45.100 -0.092 0.000 1.146 155 G HN 0.338 nan 8.290 nan 0.000 0.558 156 D N 0.443 120.849 120.400 0.011 0.000 2.342 156 D HA 0.669 5.309 4.640 0.000 0.000 0.243 156 D C -0.570 175.741 176.300 0.018 0.000 1.019 156 D CA -0.511 53.514 54.000 0.042 0.000 0.864 156 D CB 2.843 43.707 40.800 0.108 0.000 1.315 156 D HN 0.454 nan 8.370 nan 0.000 0.468 157 V N 1.107 121.006 119.914 -0.025 0.000 2.932 157 V HA 0.389 4.509 4.120 0.000 0.000 0.307 157 V C -1.641 174.336 176.094 -0.195 0.000 1.147 157 V CA -0.789 61.440 62.300 -0.119 0.000 0.951 157 V CB 2.336 34.021 31.823 -0.230 0.000 1.031 157 V HN 0.390 nan 8.190 nan 0.000 0.426 158 N N 6.498 125.103 118.700 -0.157 0.000 2.521 158 N HA 0.399 5.139 4.740 0.000 0.000 0.236 158 N C -0.301 175.072 175.510 -0.229 0.000 1.067 158 N CA -0.234 52.726 53.050 -0.151 0.000 0.939 158 N CB 0.796 39.241 38.487 -0.070 0.000 1.201 158 N HN 0.609 nan 8.380 nan 0.000 0.511 159 M N 0.934 120.304 119.600 -0.383 0.000 2.267 159 M HA 0.595 5.075 4.480 0.000 0.000 0.303 159 M C 0.193 176.492 176.300 -0.002 0.000 1.164 159 M CA -0.799 54.261 55.300 -0.400 0.000 1.060 159 M CB 1.001 32.955 32.600 -1.078 0.000 1.455 159 M HN 0.391 nan 8.290 nan 0.000 0.483 160 A N 2.058 125.049 122.820 0.284 0.000 2.491 160 A HA 0.658 4.978 4.320 0.000 0.000 0.293 160 A C -1.511 176.380 177.584 0.512 0.000 1.047 160 A CA -0.686 51.589 52.037 0.397 0.000 0.735 160 A CB 1.025 20.182 19.000 0.262 0.000 1.281 160 A HN 0.751 nan 8.150 nan 0.000 0.398 161 L N 3.461 124.861 121.223 0.295 0.000 2.257 161 L HA 0.488 4.828 4.340 0.000 0.000 0.290 161 L C 0.228 177.099 176.870 0.002 0.000 1.044 161 L CA -0.629 54.212 54.840 0.002 0.000 0.810 161 L CB 1.277 43.200 42.059 -0.227 0.000 1.193 161 L HN 0.770 nan 8.230 nan 0.000 0.425 162 L N 2.844 123.990 121.223 -0.129 0.000 2.380 162 L HA 0.522 4.862 4.340 0.000 0.000 0.273 162 L C -0.533 176.184 176.870 -0.256 0.000 1.138 162 L CA -0.405 54.129 54.840 -0.509 0.000 0.832 162 L CB 0.578 42.344 42.059 -0.489 0.000 1.124 162 L HN 0.461 nan 8.230 nan 0.000 0.454 163 L N 1.956 123.036 121.223 -0.237 0.000 2.431 163 L HA 0.440 4.780 4.340 0.000 0.000 0.260 163 L C 0.372 177.173 176.870 -0.115 0.000 1.098 163 L CA -0.798 53.956 54.840 -0.143 0.000 0.800 163 L CB 0.801 42.790 42.059 -0.116 0.000 1.210 163 L HN 0.660 nan 8.230 nan 0.000 0.465 164 E N 0.474 120.620 120.200 -0.090 0.000 2.299 164 E HA 0.285 4.635 4.350 0.000 0.000 0.272 164 E C 0.486 177.054 176.600 -0.054 0.000 1.043 164 E CA 0.841 57.203 56.400 -0.063 0.000 0.895 164 E CB 0.526 30.192 29.700 -0.056 0.000 1.011 164 E HN 0.807 nan 8.360 nan 0.000 0.432 165 G N 2.794 111.570 108.800 -0.041 0.000 2.135 165 G HA2 -0.068 3.892 3.960 0.000 0.000 0.183 165 G HA3 -0.068 3.892 3.960 0.000 0.000 0.183 165 G C 0.497 175.383 174.900 -0.024 0.000 1.004 165 G CA -0.199 44.884 45.100 -0.027 0.000 0.677 165 G HN 1.113 nan 8.290 nan 0.000 0.512 166 G N -1.319 107.459 108.800 -0.037 0.000 2.901 166 G HA2 0.479 4.439 3.960 0.000 0.000 0.654 166 G HA3 0.479 4.439 3.960 0.000 0.000 0.654 166 G C 1.347 176.225 174.900 -0.037 0.000 1.550 166 G CA 1.094 46.176 45.100 -0.030 0.000 0.978 166 G HN 2.738 nan 8.290 nan 0.000 0.566 167 G N -0.637 108.159 108.800 -0.006 0.000 2.619 167 G HA2 0.479 4.439 3.960 0.000 0.000 0.686 167 G HA3 0.479 4.439 3.960 0.000 0.000 0.686 167 G C -0.771 174.082 174.900 -0.078 0.000 1.256 167 G CA 0.489 45.628 45.100 0.064 0.000 0.826 167 G HN 1.980 nan 8.290 nan 0.000 0.619 168 H N -1.200 117.923 119.070 0.089 0.000 2.865 168 H HA 0.678 5.234 4.556 0.000 0.000 0.372 168 H C -1.127 174.330 175.328 0.215 0.000 1.173 168 H CA -0.516 55.611 56.048 0.131 0.000 1.147 168 H CB 1.856 31.686 29.762 0.115 0.000 1.805 168 H HN 0.702 nan 8.280 nan 0.000 0.553 169 Y N 2.169 122.576 120.300 0.178 0.000 2.388 169 Y HA 0.384 4.934 4.550 0.000 0.000 0.328 169 Y C -0.689 175.360 175.900 0.249 0.000 0.963 169 Y CA -1.122 57.087 58.100 0.182 0.000 1.240 169 Y CB 0.424 38.965 38.460 0.136 0.000 1.118 169 Y HN 0.479 nan 8.280 nan 0.000 0.484 170 R N 3.889 124.472 120.500 0.138 0.000 2.490 170 R HA 0.430 4.770 4.340 0.000 0.000 0.278 170 R C -0.950 175.256 176.300 -0.156 0.000 1.069 170 R CA -0.176 55.939 56.100 0.024 0.000 1.080 170 R CB 1.075 31.402 30.300 0.045 0.000 1.030 170 R HN 0.757 nan 8.270 nan 0.000 0.491 171 C N 2.276 121.493 119.300 -0.139 0.000 2.608 171 C HA 0.319 4.779 4.460 0.000 0.000 0.325 171 C C -1.348 173.550 174.990 -0.154 0.000 1.147 171 C CA -0.711 58.129 59.018 -0.297 0.000 1.359 171 C CB 1.402 28.880 27.740 -0.437 0.000 1.912 171 C HN 0.677 nan 8.230 nan 0.000 0.466 172 D N 4.535 124.887 120.400 -0.081 0.000 2.412 172 D HA 0.389 5.029 4.640 0.000 0.000 0.224 172 D C -0.604 175.788 176.300 0.154 0.000 1.093 172 D CA 0.037 54.038 54.000 0.002 0.000 0.850 172 D CB 0.615 41.404 40.800 -0.019 0.000 1.046 172 D HN 0.343 nan 8.370 nan 0.000 0.507 173 F N 1.908 121.736 119.950 -0.204 0.000 2.420 173 F HA 0.307 4.834 4.527 -0.000 0.000 0.352 173 F C 1.065 176.766 175.800 -0.165 0.000 1.108 173 F CA -0.515 57.357 58.000 -0.214 0.000 1.162 173 F CB 0.876 39.710 39.000 -0.277 0.000 1.118 173 F HN -0.103 nan 8.300 nan 0.000 0.510 174 K N 2.653 123.030 120.400 -0.039 0.000 2.559 174 K HA 0.421 4.741 4.320 0.000 0.000 0.249 174 K C -0.902 175.596 176.600 -0.171 0.000 0.958 174 K CA -0.431 55.812 56.287 -0.073 0.000 0.901 174 K CB 1.727 34.197 32.500 -0.050 0.000 1.124 174 K HN 0.530 nan 8.250 nan 0.000 0.437 175 T N 1.266 115.669 114.554 -0.251 0.000 2.856 175 T HA 0.369 4.719 4.350 0.000 0.000 0.283 175 T C -0.378 174.022 174.700 -0.500 0.000 1.008 175 T CA -0.479 61.361 62.100 -0.433 0.000 0.997 175 T CB 1.715 70.157 68.868 -0.710 0.000 0.992 175 T HN 0.256 nan 8.240 nan 0.000 0.454 176 T N 3.098 117.410 114.554 -0.402 0.000 2.809 176 T HA 0.470 4.820 4.350 0.000 0.000 0.284 176 T C -1.228 173.360 174.700 -0.187 0.000 0.992 176 T CA -0.502 61.429 62.100 -0.280 0.000 0.957 176 T CB 0.319 69.127 68.868 -0.100 0.000 0.942 176 T HN 0.397 nan 8.240 nan 0.000 0.439 177 Y N 2.296 122.693 120.300 0.162 0.000 2.335 177 Y HA 0.459 5.009 4.550 0.000 0.000 0.339 177 Y C 0.693 176.813 175.900 0.366 0.000 0.987 177 Y CA -1.000 57.328 58.100 0.381 0.000 1.140 177 Y CB 0.972 39.694 38.460 0.437 0.000 1.173 177 Y HN 0.338 nan 8.280 nan 0.000 0.486 178 K N 2.818 123.547 120.400 0.549 0.000 2.464 178 K HA 0.657 4.977 4.320 0.000 0.000 0.252 178 K C -0.424 176.372 176.600 0.328 0.000 1.000 178 K CA -0.644 55.870 56.287 0.379 0.000 0.951 178 K CB 1.372 34.002 32.500 0.217 0.000 1.183 178 K HN 0.756 nan 8.250 nan 0.000 0.445 179 A N 2.682 125.623 122.820 0.203 0.000 2.511 179 A HA 0.030 4.350 4.320 0.000 0.000 0.242 179 A C 0.602 178.174 177.584 -0.021 0.000 1.069 179 A CA 0.061 52.048 52.037 -0.082 0.000 0.763 179 A CB 0.203 18.891 19.000 -0.520 0.000 1.001 179 A HN 0.780 nan 8.150 nan 0.000 0.498 180 K N 0.718 121.093 120.400 -0.042 0.000 2.555 180 K HA -0.029 4.291 4.320 0.000 0.000 0.193 180 K C 0.424 176.993 176.600 -0.053 0.000 1.032 180 K CA 1.100 57.365 56.287 -0.036 0.000 1.004 180 K CB -0.273 32.200 32.500 -0.046 0.000 0.804 180 K HN 0.800 nan 8.250 nan 0.000 0.496 181 K N -2.052 118.297 120.400 -0.084 0.000 2.571 181 K HA 0.270 4.590 4.320 0.000 0.000 0.289 181 K C -0.919 175.630 176.600 -0.085 0.000 1.028 181 K CA -0.948 55.296 56.287 -0.072 0.000 0.895 181 K CB 1.233 33.687 32.500 -0.075 0.000 1.534 181 K HN -0.300 nan 8.250 nan 0.000 0.421 182 V N 1.924 121.803 119.914 -0.058 0.000 2.521 182 V HA 0.296 4.416 4.120 0.000 0.000 0.286 182 V C 0.003 176.051 176.094 -0.078 0.000 1.034 182 V CA -0.144 62.127 62.300 -0.048 0.000 1.045 182 V CB 0.554 32.363 31.823 -0.024 0.000 0.974 182 V HN 0.573 nan 8.190 nan 0.000 0.480 183 V N 2.789 122.650 119.914 -0.088 0.000 3.114 183 V HA 0.625 4.745 4.120 0.000 0.000 0.308 183 V C -0.697 175.374 176.094 -0.038 0.000 1.168 183 V CA -1.188 61.042 62.300 -0.117 0.000 1.015 183 V CB 2.174 33.825 31.823 -0.287 0.000 1.050 183 V HN 0.590 nan 8.190 nan 0.000 0.433 184 Q N 2.050 121.828 119.800 -0.037 0.000 2.364 184 Q HA 0.465 4.805 4.340 0.000 0.000 0.267 184 Q C -0.569 175.453 176.000 0.036 0.000 0.999 184 Q CA 0.178 55.978 55.803 -0.005 0.000 0.886 184 Q CB 0.960 29.684 28.738 -0.024 0.000 1.243 184 Q HN 0.739 nan 8.270 nan 0.000 0.415 185 L N 5.359 126.599 121.223 0.029 0.000 2.276 185 L HA 0.396 4.736 4.340 0.000 0.000 0.286 185 L C -1.688 175.170 176.870 -0.020 0.000 1.061 185 L CA -1.783 53.060 54.840 0.006 0.000 0.807 185 L CB 0.885 42.938 42.059 -0.011 0.000 1.177 185 L HN 0.396 nan 8.230 nan 0.000 0.429 186 P HA 0.250 nan 4.420 nan 0.000 0.278 186 P C -1.178 176.140 177.300 0.030 0.000 1.266 186 P CA -0.585 62.499 63.100 -0.027 0.000 0.807 186 P CB 1.299 32.957 31.700 -0.069 0.000 1.094 187 D N -0.709 119.727 120.400 0.060 0.000 2.451 187 D HA 0.116 4.756 4.640 0.000 0.000 0.259 187 D C -0.018 176.397 176.300 0.192 0.000 1.201 187 D CA -0.162 53.905 54.000 0.112 0.000 1.028 187 D CB -0.086 40.774 40.800 0.099 0.000 1.095 187 D HN 0.333 nan 8.370 nan 0.000 0.539 188 Y N 1.551 121.878 120.300 0.046 0.000 2.811 188 Y HA -0.014 4.536 4.550 -0.000 0.000 0.334 188 Y C 0.790 176.628 175.900 -0.103 0.000 1.247 188 Y CA 1.102 59.174 58.100 -0.047 0.000 1.526 188 Y CB -0.023 38.384 38.460 -0.090 0.000 1.284 188 Y HN 0.347 nan 8.280 nan 0.000 0.586 189 H N 2.987 121.584 119.070 -0.787 0.000 2.887 189 H HA 0.396 4.952 4.556 0.000 0.000 0.290 189 H C -2.026 172.603 175.328 -1.164 0.000 1.429 189 H CA -1.250 54.309 56.048 -0.815 0.000 1.137 189 H CB 0.431 30.009 29.762 -0.307 0.000 1.824 189 H HN 0.466 nan 8.280 nan 0.000 0.520 190 F N -0.562 119.174 119.950 -0.356 0.000 2.611 190 F HA 0.640 5.168 4.527 0.000 0.000 0.324 190 F C -0.303 175.188 175.800 -0.515 0.000 1.061 190 F CA -1.137 56.538 58.000 -0.542 0.000 0.954 190 F CB 2.261 40.817 39.000 -0.741 0.000 1.301 190 F HN 0.302 nan 8.300 nan 0.000 0.482 191 V N 1.675 121.470 119.914 -0.199 0.000 2.498 191 V HA 0.231 4.351 4.120 0.000 0.000 0.283 191 V C -1.060 174.859 176.094 -0.291 0.000 1.015 191 V CA -0.883 61.251 62.300 -0.277 0.000 0.867 191 V CB 1.296 32.934 31.823 -0.308 0.000 1.025 191 V HN 0.643 nan 8.190 nan 0.000 0.441 192 D N 3.495 123.809 120.400 -0.144 0.000 2.372 192 D HA 0.327 4.967 4.640 0.000 0.000 0.243 192 D C -0.152 175.970 176.300 -0.297 0.000 1.121 192 D CA 0.356 54.307 54.000 -0.082 0.000 0.898 192 D CB 0.722 41.539 40.800 0.030 0.000 1.202 192 D HN 0.494 nan 8.370 nan 0.000 0.428 193 H N 1.007 120.071 119.070 -0.009 0.000 2.821 193 H HA 0.536 5.092 4.556 0.000 0.000 0.373 193 H C -0.477 174.876 175.328 0.042 0.000 1.165 193 H CA -0.696 55.346 56.048 -0.010 0.000 1.154 193 H CB 2.342 32.077 29.762 -0.046 0.000 1.765 193 H HN 0.206 nan 8.280 nan 0.000 0.549 194 R N 2.351 122.986 120.500 0.225 0.000 2.713 194 R HA 0.357 4.697 4.340 0.000 0.000 0.282 194 R C -1.943 174.493 176.300 0.227 0.000 1.472 194 R CA -0.256 55.972 56.100 0.213 0.000 1.060 194 R CB 0.283 30.721 30.300 0.231 0.000 1.237 194 R HN 0.651 nan 8.270 nan 0.000 0.484 195 I N 3.322 124.021 120.570 0.215 0.000 2.525 195 I HA 0.547 4.717 4.170 0.000 0.000 0.301 195 I C -1.038 175.229 176.117 0.251 0.000 0.992 195 I CA -0.406 61.033 61.300 0.233 0.000 1.162 195 I CB 1.294 39.422 38.000 0.214 0.000 1.332 195 I HN 0.838 nan 8.210 nan 0.000 0.458 196 E N 6.705 127.047 120.200 0.237 0.000 2.388 196 E HA 0.347 4.697 4.350 0.000 0.000 0.281 196 E C -1.641 175.052 176.600 0.154 0.000 1.046 196 E CA -0.853 55.664 56.400 0.195 0.000 0.825 196 E CB 1.545 31.328 29.700 0.137 0.000 1.243 196 E HN 0.434 nan 8.360 nan 0.000 0.438 197 I N 2.728 123.389 120.570 0.151 0.000 2.352 197 I HA 0.123 4.293 4.170 0.000 0.000 0.290 197 I C 0.925 177.048 176.117 0.009 0.000 1.036 197 I CA -0.633 60.740 61.300 0.122 0.000 1.336 197 I CB 0.867 38.996 38.000 0.214 0.000 1.407 197 I HN 0.471 nan 8.210 nan 0.000 0.497 198 K N 3.751 124.077 120.400 -0.123 0.000 2.137 198 K HA 0.088 4.408 4.320 0.000 0.000 0.202 198 K C 0.534 177.045 176.600 -0.149 0.000 1.052 198 K CA 0.594 56.755 56.287 -0.210 0.000 0.961 198 K CB 0.111 32.336 32.500 -0.457 0.000 0.741 198 K HN 0.751 nan 8.250 nan 0.000 0.452 199 S N 0.006 115.628 115.700 -0.129 0.000 2.565 199 S HA 0.577 5.047 4.470 0.000 0.000 0.269 199 S C -1.111 173.384 174.600 -0.175 0.000 1.153 199 S CA -0.982 57.097 58.200 -0.202 0.000 0.835 199 S CB 1.656 64.753 63.200 -0.172 0.000 1.122 199 S HN 0.458 nan 8.310 nan 0.000 0.462 200 H N -1.344 117.565 119.070 -0.268 0.000 3.003 200 H HA 0.734 5.290 4.556 0.000 0.000 0.327 200 H C -1.440 173.647 175.328 -0.402 0.000 1.353 200 H CA -0.700 55.105 56.048 -0.406 0.000 1.142 200 H CB -0.028 29.303 29.762 -0.718 0.000 1.864 200 H HN 0.641 nan 8.280 nan 0.000 0.529 201 D N -0.241 120.048 120.400 -0.184 0.000 2.511 201 D HA 0.197 4.837 4.640 0.000 0.000 0.276 201 D C 1.177 177.401 176.300 -0.126 0.000 1.220 201 D CA -0.946 52.963 54.000 -0.152 0.000 1.077 201 D CB 1.052 41.782 40.800 -0.116 0.000 1.126 201 D HN 0.634 nan 8.370 nan 0.000 0.583 202 K N -0.839 119.505 120.400 -0.093 0.000 2.009 202 K HA -0.176 4.144 4.320 0.000 0.000 0.210 202 K C 0.242 176.820 176.600 -0.038 0.000 1.049 202 K CA 1.874 58.126 56.287 -0.058 0.000 0.929 202 K CB -0.258 32.222 32.500 -0.034 0.000 0.714 202 K HN 0.474 nan 8.250 nan 0.000 0.440 203 D N -1.110 119.275 120.400 -0.024 0.000 2.336 203 D HA 0.028 4.668 4.640 0.000 0.000 0.228 203 D C -0.639 175.723 176.300 0.103 0.000 1.120 203 D CA -0.130 53.895 54.000 0.042 0.000 0.839 203 D CB -0.042 40.761 40.800 0.006 0.000 0.932 203 D HN 0.227 nan 8.370 nan 0.000 0.509 204 Y N -0.261 119.926 120.300 -0.189 0.000 4.079 204 Y HA -0.346 4.204 4.550 0.000 0.000 0.223 204 Y C 0.996 176.752 175.900 -0.240 0.000 1.155 204 Y CA 0.068 57.970 58.100 -0.330 0.000 1.805 204 Y CB -2.921 35.220 38.460 -0.532 0.000 1.571 204 Y HN 0.247 nan 8.280 nan 0.000 0.654 205 N N -0.053 118.628 118.700 -0.031 0.000 2.289 205 N HA -0.111 4.629 4.740 0.000 0.000 0.184 205 N C 0.021 175.519 175.510 -0.019 0.000 1.016 205 N CA 1.023 54.077 53.050 0.006 0.000 0.872 205 N CB -0.047 38.441 38.487 0.003 0.000 0.973 205 N HN 0.423 nan 8.380 nan 0.000 0.433 206 N N -0.392 118.259 118.700 -0.081 0.000 2.314 206 N HA 0.478 5.218 4.740 0.000 0.000 0.294 206 N C -1.735 173.688 175.510 -0.146 0.000 1.029 206 N CA -0.421 52.577 53.050 -0.086 0.000 0.845 206 N CB 2.812 41.256 38.487 -0.072 0.000 1.321 206 N HN -0.257 nan 8.380 nan 0.000 0.481 207 V N 1.649 121.487 119.914 -0.126 0.000 2.777 207 V HA 0.400 4.520 4.120 0.000 0.000 0.306 207 V C -1.011 175.058 176.094 -0.041 0.000 1.112 207 V CA -0.870 61.353 62.300 -0.129 0.000 0.917 207 V CB 2.062 33.722 31.823 -0.272 0.000 1.018 207 V HN 0.708 nan 8.190 nan 0.000 0.426 208 N N 3.382 122.073 118.700 -0.015 0.000 2.424 208 N HA 0.671 5.411 4.740 0.000 0.000 0.271 208 N C -1.304 174.254 175.510 0.079 0.000 0.985 208 N CA -0.351 52.721 53.050 0.036 0.000 0.921 208 N CB 1.482 39.978 38.487 0.014 0.000 1.149 208 N HN 0.607 nan 8.380 nan 0.000 0.492 209 L N 3.603 124.934 121.223 0.180 0.000 2.362 209 L HA 0.551 4.891 4.340 0.000 0.000 0.271 209 L C -1.147 175.975 176.870 0.421 0.000 1.002 209 L CA -0.485 54.501 54.840 0.243 0.000 0.818 209 L CB 1.418 43.630 42.059 0.255 0.000 1.298 209 L HN 0.745 nan 8.230 nan 0.000 0.420 210 H N 2.797 121.932 119.070 0.108 0.000 2.865 210 H HA 0.587 5.143 4.556 0.000 0.000 0.372 210 H C -1.317 174.085 175.328 0.123 0.000 1.173 210 H CA -0.964 55.137 56.048 0.089 0.000 1.147 210 H CB 2.649 32.457 29.762 0.076 0.000 1.805 210 H HN 0.536 nan 8.280 nan 0.000 0.553 211 E N 1.276 121.615 120.200 0.232 0.000 2.343 211 E HA 0.142 4.492 4.350 0.000 0.000 0.278 211 E C -1.899 174.847 176.600 0.243 0.000 0.910 211 E CA -0.683 55.849 56.400 0.220 0.000 0.757 211 E CB 2.724 32.530 29.700 0.177 0.000 1.218 211 E HN 0.610 nan 8.360 nan 0.000 0.435 212 H N 1.456 120.607 119.070 0.134 0.000 2.589 212 H HA 0.780 5.336 4.556 0.000 0.000 0.351 212 H C -1.803 173.576 175.328 0.085 0.000 1.074 212 H CA -0.087 56.024 56.048 0.105 0.000 1.203 212 H CB 1.711 31.530 29.762 0.096 0.000 1.558 212 H HN 0.550 nan 8.280 nan 0.000 0.522 213 A N 4.318 126.913 122.820 -0.375 0.000 2.547 213 A HA 0.601 4.921 4.320 0.000 0.000 0.297 213 A C -1.418 175.935 177.584 -0.385 0.000 1.056 213 A CA -0.828 50.982 52.037 -0.379 0.000 0.688 213 A CB 1.532 20.389 19.000 -0.237 0.000 1.282 213 A HN 0.751 nan 8.150 nan 0.000 0.400 214 E N 0.624 120.621 120.200 -0.339 0.000 2.331 214 E HA 0.600 4.950 4.350 0.000 0.000 0.275 214 E C -0.576 175.900 176.600 -0.206 0.000 0.895 214 E CA -0.917 55.354 56.400 -0.215 0.000 0.753 214 E CB 2.462 32.081 29.700 -0.134 0.000 1.216 214 E HN 0.924 nan 8.360 nan 0.000 0.434 215 A N 3.044 125.681 122.820 -0.305 0.000 2.304 215 A HA 0.613 4.933 4.320 0.000 0.000 0.301 215 A C -0.499 177.016 177.584 -0.114 0.000 1.132 215 A CA -0.384 51.404 52.037 -0.414 0.000 0.819 215 A CB 0.480 18.760 19.000 -1.200 0.000 1.094 215 A HN 0.770 nan 8.150 nan 0.000 0.492 216 H N -1.116 117.944 119.070 -0.017 0.000 2.990 216 H HA 0.481 5.037 4.556 0.000 0.000 0.336 216 H C -0.686 174.812 175.328 0.284 0.000 1.306 216 H CA -0.223 55.875 56.048 0.083 0.000 1.118 216 H CB 0.978 30.769 29.762 0.048 0.000 1.856 216 H HN 0.343 nan 8.280 nan 0.000 0.538 217 S N -0.329 115.619 115.700 0.414 0.000 2.524 217 S HA 0.308 4.778 4.470 0.000 0.000 0.215 217 S C 0.820 175.789 174.600 0.615 0.000 0.986 217 S CA 0.282 58.756 58.200 0.457 0.000 0.911 217 S CB 0.208 63.564 63.200 0.260 0.000 0.805 217 S HN 1.142 nan 8.310 nan 0.000 0.501 218 G N 2.497 111.605 108.800 0.515 0.000 3.396 218 G HA2 -0.032 3.928 3.960 0.000 0.000 0.682 218 G HA3 -0.032 3.928 3.960 0.000 0.000 0.682 218 G C -0.418 174.541 174.900 0.098 0.000 0.924 218 G CA -0.720 44.469 45.100 0.150 0.000 0.770 218 G HN 0.297 nan 8.290 nan 0.000 0.484 219 L N 0.000 121.226 121.223 0.005 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.842 54.840 0.003 0.000 0.813 219 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502