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 2ie2_1_C DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHS 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 0.000 176.129 176.094 0.058 0.000 1.182 3 V CA 0.000 62.344 62.300 0.073 0.000 1.235 3 V CB 0.000 31.863 31.823 0.067 0.000 1.184 4 I N 2.893 123.517 120.570 0.090 0.000 2.556 4 I HA 0.592 4.761 4.170 -0.000 0.000 0.284 4 I C 0.776 177.031 176.117 0.229 0.000 1.114 4 I CA 1.165 62.487 61.300 0.038 0.000 1.418 4 I CB 0.444 38.359 38.000 -0.142 0.000 1.394 4 I HN 0.581 nan 8.210 nan 0.000 0.552 5 K N 7.739 128.224 120.400 0.142 0.000 2.166 5 K HA 0.553 4.873 4.320 -0.000 0.000 0.245 5 K C -2.236 174.554 176.600 0.317 0.000 0.967 5 K CA -1.474 54.944 56.287 0.218 0.000 0.863 5 K CB 0.205 32.753 32.500 0.081 0.000 1.107 5 K HN 0.389 nan 8.250 nan 0.000 0.436 6 P HA -0.011 nan 4.420 nan 0.000 0.221 6 P C -0.573 176.857 177.300 0.216 0.000 1.150 6 P CA 0.836 64.134 63.100 0.330 0.000 0.800 6 P CB 0.450 32.264 31.700 0.189 0.000 0.787 7 D N -0.071 120.420 120.400 0.153 0.000 2.492 7 D HA 0.391 5.031 4.640 -0.000 0.000 0.248 7 D C -0.023 176.342 176.300 0.109 0.000 1.101 7 D CA 0.032 54.108 54.000 0.127 0.000 0.840 7 D CB 1.455 42.306 40.800 0.085 0.000 1.209 7 D HN -0.011 nan 8.370 nan 0.000 0.524 8 M N 1.127 120.824 119.600 0.161 0.000 2.550 8 M HA 0.356 4.836 4.480 -0.000 0.000 0.292 8 M C -0.195 176.210 176.300 0.176 0.000 1.221 8 M CA -0.824 54.553 55.300 0.128 0.000 0.873 8 M CB 3.259 35.938 32.600 0.132 0.000 1.727 8 M HN -0.143 nan 8.290 nan 0.000 0.459 9 K N 1.445 121.891 120.400 0.077 0.000 2.106 9 K HA 0.809 5.129 4.320 -0.000 0.000 0.246 9 K C -1.126 175.546 176.600 0.121 0.000 0.987 9 K CA -0.575 55.751 56.287 0.064 0.000 0.904 9 K CB 1.669 34.168 32.500 -0.003 0.000 1.071 9 K HN 0.519 nan 8.250 nan 0.000 0.453 10 I N 1.248 121.839 120.570 0.036 0.000 2.533 10 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 10 I C -0.803 175.236 176.117 -0.131 0.000 1.056 10 I CA -0.696 60.573 61.300 -0.052 0.000 1.057 10 I CB 2.121 40.062 38.000 -0.098 0.000 1.240 10 I HN 0.398 nan 8.210 nan 0.000 0.423 11 K N 6.775 127.056 120.400 -0.199 0.000 2.443 11 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 11 K C -1.875 174.616 176.600 -0.182 0.000 0.933 11 K CA -0.615 55.588 56.287 -0.140 0.000 0.792 11 K CB 2.139 34.599 32.500 -0.067 0.000 1.185 11 K HN 0.538 nan 8.250 nan 0.000 0.425 12 L N 0.279 121.458 121.223 -0.073 0.000 2.424 12 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 12 L C -1.343 175.593 176.870 0.110 0.000 0.995 12 L CA -0.823 54.051 54.840 0.057 0.000 0.821 12 L CB 2.052 44.233 42.059 0.203 0.000 1.383 12 L HN 0.635 nan 8.230 nan 0.000 0.410 13 R N 2.621 123.211 120.500 0.150 0.000 2.532 13 R HA 0.729 5.068 4.340 -0.000 0.000 0.297 13 R C -1.616 174.784 176.300 0.166 0.000 0.984 13 R CA -0.696 55.488 56.100 0.139 0.000 0.884 13 R CB 1.779 32.127 30.300 0.080 0.000 1.182 13 R HN 1.006 nan 8.270 nan 0.000 0.442 14 M N 3.909 123.635 119.600 0.210 0.000 2.205 14 M HA 0.376 4.856 4.480 -0.000 0.000 0.344 14 M C -1.273 175.035 176.300 0.013 0.000 1.085 14 M CA -0.231 55.160 55.300 0.151 0.000 1.001 14 M CB 1.539 34.307 32.600 0.280 0.000 1.626 14 M HN 0.633 nan 8.290 nan 0.000 0.442 15 E N 3.092 123.246 120.200 -0.077 0.000 2.199 15 E HA 0.794 5.144 4.350 -0.000 0.000 0.269 15 E C -0.479 175.940 176.600 -0.302 0.000 0.899 15 E CA -0.731 55.553 56.400 -0.193 0.000 0.772 15 E CB 2.351 31.985 29.700 -0.110 0.000 1.155 15 E HN 0.949 nan 8.360 nan 0.000 0.408 16 G N 0.665 109.118 108.800 -0.579 0.000 2.489 16 G HA2 0.675 4.635 3.960 -0.000 0.000 0.305 16 G HA3 0.675 4.635 3.960 -0.000 0.000 0.305 16 G C -1.825 172.821 174.900 -0.423 0.000 1.311 16 G CA -0.163 44.643 45.100 -0.490 0.000 0.813 16 G HN 0.591 nan 8.290 nan 0.000 0.480 17 A N -1.265 121.587 122.820 0.053 0.000 2.547 17 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 17 A C -1.588 176.231 177.584 0.392 0.000 1.056 17 A CA -0.488 51.727 52.037 0.297 0.000 0.688 17 A CB 1.965 21.047 19.000 0.136 0.000 1.282 17 A HN 1.605 nan 8.150 nan 0.000 0.400 18 V N 2.549 122.661 119.914 0.330 0.000 2.483 18 V HA 0.384 4.503 4.120 -0.000 0.000 0.297 18 V C -0.082 176.112 176.094 0.167 0.000 1.027 18 V CA -0.585 61.775 62.300 0.099 0.000 0.855 18 V CB 1.310 32.810 31.823 -0.537 0.000 0.995 18 V HN 1.005 nan 8.190 nan 0.000 0.424 19 N N 3.883 122.687 118.700 0.173 0.000 2.708 19 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 19 N C 1.174 176.775 175.510 0.152 0.000 1.097 19 N CA 1.884 55.027 53.050 0.154 0.000 0.710 19 N CB -1.124 37.458 38.487 0.158 0.000 1.032 19 N HN 1.549 nan 8.380 nan 0.000 0.551 20 G N -1.520 107.371 108.800 0.151 0.000 2.176 20 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.253 20 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.253 20 G C -0.143 174.864 174.900 0.179 0.000 0.979 20 G CA 0.594 45.775 45.100 0.134 0.000 0.641 20 G HN 0.902 nan 8.290 nan 0.000 0.530 21 H N 2.662 121.826 119.070 0.156 0.000 2.782 21 H HA 0.538 5.094 4.556 -0.000 0.000 0.285 21 H C -2.003 173.503 175.328 0.296 0.000 1.093 21 H CA -1.238 54.930 56.048 0.201 0.000 1.410 21 H CB 1.343 31.236 29.762 0.218 0.000 1.439 21 H HN 0.215 nan 8.280 nan 0.000 0.469 22 P HA 0.176 nan 4.420 nan 0.000 0.278 22 P C -1.204 176.162 177.300 0.110 0.000 1.238 22 P CA -0.211 62.897 63.100 0.014 0.000 0.794 22 P CB 0.937 32.602 31.700 -0.057 0.000 0.955 23 F N -1.068 118.912 119.950 0.051 0.000 2.741 23 F HA 0.839 5.366 4.527 -0.000 0.000 0.313 23 F C -2.026 173.840 175.800 0.110 0.000 1.153 23 F CA -1.409 56.657 58.000 0.110 0.000 0.931 23 F CB 0.927 40.078 39.000 0.253 0.000 1.335 23 F HN 0.498 nan 8.300 nan 0.000 0.460 24 A N 1.874 124.812 122.820 0.197 0.000 2.486 24 A HA 0.868 5.188 4.320 -0.000 0.000 0.300 24 A C -1.726 176.016 177.584 0.264 0.000 1.048 24 A CA -0.744 51.354 52.037 0.102 0.000 0.696 24 A CB 1.476 20.503 19.000 0.044 0.000 1.278 24 A HN 0.831 nan 8.150 nan 0.000 0.405 25 I N 1.108 121.840 120.570 0.269 0.000 2.619 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 25 I C -0.474 175.759 176.117 0.194 0.000 1.100 25 I CA -0.234 61.234 61.300 0.280 0.000 1.043 25 I CB 2.474 40.736 38.000 0.436 0.000 1.239 25 I HN 0.734 nan 8.210 nan 0.000 0.420 26 E N 3.199 123.463 120.200 0.108 0.000 2.227 26 E HA 0.735 5.084 4.350 -0.000 0.000 0.268 26 E C -0.534 176.063 176.600 -0.005 0.000 0.907 26 E CA -0.818 55.619 56.400 0.063 0.000 0.786 26 E CB 2.728 32.457 29.700 0.049 0.000 1.191 26 E HN 0.757 nan 8.360 nan 0.000 0.411 27 G N 0.354 109.141 108.800 -0.022 0.000 2.620 27 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 27 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 27 G C -1.047 173.817 174.900 -0.060 0.000 1.347 27 G CA -0.653 44.402 45.100 -0.075 0.000 0.971 27 G HN 0.346 nan 8.290 nan 0.000 0.488 28 V N -0.542 119.332 119.914 -0.065 0.000 2.656 28 V HA 1.041 5.161 4.120 -0.000 0.000 0.307 28 V C 0.246 176.297 176.094 -0.073 0.000 1.051 28 V CA -0.099 62.163 62.300 -0.063 0.000 0.893 28 V CB 1.277 33.073 31.823 -0.044 0.000 0.999 28 V HN 1.469 nan 8.190 nan 0.000 0.426 29 G N 3.095 111.849 108.800 -0.078 0.000 2.687 29 G HA2 0.827 4.787 3.960 -0.000 0.000 0.291 29 G HA3 0.827 4.787 3.960 -0.000 0.000 0.291 29 G C -1.437 173.418 174.900 -0.076 0.000 1.420 29 G CA -0.464 44.579 45.100 -0.095 0.000 0.796 29 G HN 1.751 nan 8.290 nan 0.000 0.485 30 L N -2.358 118.801 121.223 -0.107 0.000 2.434 30 L HA 1.024 5.364 4.340 -0.000 0.000 0.260 30 L C -0.178 176.611 176.870 -0.135 0.000 0.983 30 L CA -0.816 53.988 54.840 -0.060 0.000 0.820 30 L CB 2.104 44.145 42.059 -0.030 0.000 1.361 30 L HN 1.176 nan 8.230 nan 0.000 0.410 31 G N 1.015 109.803 108.800 -0.019 0.000 2.684 31 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 31 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 31 G C -1.871 173.202 174.900 0.288 0.000 1.425 31 G CA -0.880 44.195 45.100 -0.041 0.000 0.822 31 G HN 0.554 nan 8.290 nan 0.000 0.482 32 K N 1.610 122.177 120.400 0.280 0.000 2.530 32 K HA 0.284 4.604 4.320 -0.000 0.000 0.230 32 K C -1.990 174.788 176.600 0.296 0.000 1.002 32 K CA -1.641 54.807 56.287 0.268 0.000 1.014 32 K CB 2.853 35.454 32.500 0.168 0.000 1.286 32 K HN 0.095 nan 8.250 nan 0.000 0.480 33 P HA -0.124 nan 4.420 nan 0.000 0.218 33 P C 0.518 177.710 177.300 -0.180 0.000 1.148 33 P CA 1.137 64.143 63.100 -0.157 0.000 0.822 33 P CB 0.136 31.512 31.700 -0.540 0.000 0.784 34 F N -0.438 119.564 119.950 0.087 0.000 2.558 34 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 34 F C 2.072 177.928 175.800 0.093 0.000 1.119 34 F CA 0.886 58.936 58.000 0.084 0.000 1.451 34 F CB -0.428 38.611 39.000 0.065 0.000 1.091 34 F HN -0.045 nan 8.300 nan 0.000 0.563 35 E N -0.453 119.892 120.200 0.242 0.000 2.452 35 E HA 0.137 4.487 4.350 -0.000 0.000 0.197 35 E C 1.524 178.205 176.600 0.134 0.000 1.022 35 E CA 0.437 56.941 56.400 0.173 0.000 0.890 35 E CB 0.199 29.987 29.700 0.147 0.000 0.918 35 E HN 0.330 nan 8.360 nan 0.000 0.496 36 G N 2.429 111.312 108.800 0.138 0.000 2.198 36 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 36 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 36 G C -0.164 174.770 174.900 0.058 0.000 1.042 36 G CA 0.511 45.683 45.100 0.121 0.000 0.791 36 G HN 0.111 nan 8.290 nan 0.000 0.502 37 K N -0.196 120.215 120.400 0.019 0.000 2.318 37 K HA 0.679 4.999 4.320 -0.000 0.000 0.249 37 K C 0.113 176.603 176.600 -0.184 0.000 0.942 37 K CA -0.735 55.424 56.287 -0.213 0.000 0.808 37 K CB 1.756 34.090 32.500 -0.278 0.000 1.189 37 K HN 0.571 nan 8.250 nan 0.000 0.428 38 Q N -0.532 119.078 119.800 -0.317 0.000 2.472 38 Q HA 0.585 4.925 4.340 -0.000 0.000 0.281 38 Q C -1.490 174.276 176.000 -0.389 0.000 0.997 38 Q CA -1.082 54.456 55.803 -0.442 0.000 0.828 38 Q CB 2.014 30.257 28.738 -0.824 0.000 1.443 38 Q HN 0.602 nan 8.270 nan 0.000 0.390 39 S N 1.212 116.657 115.700 -0.425 0.000 2.564 39 S HA 0.899 5.368 4.470 -0.000 0.000 0.274 39 S C -0.585 173.828 174.600 -0.310 0.000 1.124 39 S CA -0.834 57.039 58.200 -0.544 0.000 0.869 39 S CB 1.666 64.326 63.200 -0.900 0.000 1.105 39 S HN 0.913 nan 8.310 nan 0.000 0.472 40 M N 0.238 119.706 119.600 -0.220 0.000 2.520 40 M HA 0.648 5.128 4.480 -0.000 0.000 0.280 40 M C -2.361 173.891 176.300 -0.080 0.000 1.232 40 M CA -0.670 54.555 55.300 -0.125 0.000 0.892 40 M CB 2.057 34.602 32.600 -0.093 0.000 1.728 40 M HN 0.388 nan 8.290 nan 0.000 0.475 41 D N 3.023 123.379 120.400 -0.072 0.000 2.256 41 D HA 0.677 5.317 4.640 -0.000 0.000 0.240 41 D C -1.214 175.038 176.300 -0.080 0.000 1.062 41 D CA -0.110 53.855 54.000 -0.057 0.000 0.832 41 D CB 2.361 43.137 40.800 -0.041 0.000 1.135 41 D HN 0.553 nan 8.370 nan 0.000 0.484 42 L N 1.892 123.062 121.223 -0.087 0.000 2.341 42 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 42 L C 0.104 176.956 176.870 -0.030 0.000 1.005 42 L CA -0.660 54.112 54.840 -0.114 0.000 0.818 42 L CB 2.060 43.989 42.059 -0.216 0.000 1.259 42 L HN 0.034 nan 8.230 nan 0.000 0.418 43 K N 2.244 122.645 120.400 0.002 0.000 2.426 43 K HA 0.518 4.838 4.320 -0.000 0.000 0.254 43 K C -1.178 175.481 176.600 0.098 0.000 0.936 43 K CA -0.692 55.620 56.287 0.042 0.000 0.801 43 K CB 2.120 34.633 32.500 0.023 0.000 1.139 43 K HN 0.315 nan 8.250 nan 0.000 0.424 44 V N 5.651 125.644 119.914 0.132 0.000 2.485 44 V HA 0.032 4.152 4.120 -0.000 0.000 0.287 44 V C 0.907 177.079 176.094 0.130 0.000 1.022 44 V CA 0.278 62.682 62.300 0.173 0.000 1.067 44 V CB 1.027 32.954 31.823 0.173 0.000 0.967 44 V HN 0.781 nan 8.190 nan 0.000 0.479 45 K N 3.120 123.604 120.400 0.141 0.000 2.367 45 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 45 K C 0.242 176.902 176.600 0.100 0.000 1.060 45 K CA 0.313 56.660 56.287 0.101 0.000 1.022 45 K CB 0.907 33.458 32.500 0.084 0.000 0.894 45 K HN 0.740 nan 8.250 nan 0.000 0.540 46 E N -1.121 119.162 120.200 0.138 0.000 2.352 46 E HA 0.386 4.735 4.350 -0.000 0.000 0.280 46 E C -0.379 176.338 176.600 0.196 0.000 0.930 46 E CA -0.196 56.281 56.400 0.128 0.000 0.765 46 E CB 2.103 31.857 29.700 0.089 0.000 1.219 46 E HN 0.124 nan 8.360 nan 0.000 0.434 47 G N 1.503 110.398 108.800 0.159 0.000 2.143 47 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.249 47 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.249 47 G C 0.468 175.541 174.900 0.288 0.000 0.981 47 G CA -0.133 45.097 45.100 0.215 0.000 0.665 47 G HN 0.740 nan 8.290 nan 0.000 0.528 48 G N 0.365 109.271 108.800 0.177 0.000 2.503 48 G HA2 0.619 4.579 3.960 -0.000 0.000 0.257 48 G HA3 0.619 4.579 3.960 -0.000 0.000 0.257 48 G C -1.123 173.830 174.900 0.089 0.000 1.214 48 G CA -0.233 44.934 45.100 0.111 0.000 0.839 48 G HN 0.364 nan 8.290 nan 0.000 0.559 49 P HA 0.246 nan 4.420 nan 0.000 0.281 49 P C -0.069 177.176 177.300 -0.091 0.000 1.252 49 P CA -0.453 62.641 63.100 -0.009 0.000 0.778 49 P CB 1.135 32.825 31.700 -0.016 0.000 0.895 50 L N 5.566 126.671 121.223 -0.198 0.000 2.513 50 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 50 L C -1.078 175.452 176.870 -0.567 0.000 1.187 50 L CA -1.097 53.428 54.840 -0.525 0.000 0.895 50 L CB -0.061 41.429 42.059 -0.949 0.000 1.147 50 L HN 0.320 nan 8.230 nan 0.000 0.483 51 P HA 0.051 nan 4.420 nan 0.000 0.256 51 P C -0.641 176.532 177.300 -0.213 0.000 1.384 51 P CA 0.245 63.155 63.100 -0.317 0.000 0.879 51 P CB -0.187 31.334 31.700 -0.299 0.000 1.403 52 F N -2.274 117.502 119.950 -0.289 0.000 2.629 52 F HA 0.814 5.341 4.527 -0.000 0.000 0.316 52 F C -0.422 175.171 175.800 -0.345 0.000 1.081 52 F CA -2.436 55.366 58.000 -0.330 0.000 0.954 52 F CB 0.451 39.221 39.000 -0.382 0.000 1.337 52 F HN -0.217 nan 8.300 nan 0.000 0.474 53 A N 1.469 124.200 122.820 -0.149 0.000 2.524 53 A HA 0.080 4.400 4.320 -0.000 0.000 0.250 53 A C 0.374 177.861 177.584 -0.163 0.000 1.078 53 A CA -0.113 51.780 52.037 -0.240 0.000 0.761 53 A CB -0.707 18.158 19.000 -0.226 0.000 1.012 53 A HN 0.993 nan 8.150 nan 0.000 0.500 54 Y N 1.679 121.687 120.300 -0.486 0.000 2.333 54 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 54 Y C 1.622 177.489 175.900 -0.054 0.000 1.144 54 Y CA 2.390 60.292 58.100 -0.329 0.000 1.228 54 Y CB 0.177 38.310 38.460 -0.545 0.000 0.985 54 Y HN 0.797 nan 8.280 nan 0.000 0.542 55 D N 0.400 120.834 120.400 0.056 0.000 2.221 55 D HA -0.216 4.423 4.640 -0.000 0.000 0.204 55 D C 2.119 178.665 176.300 0.409 0.000 0.982 55 D CA 1.764 55.864 54.000 0.166 0.000 0.857 55 D CB -0.495 40.193 40.800 -0.186 0.000 0.934 55 D HN 0.684 nan 8.370 nan 0.000 0.475 56 I N -2.151 118.572 120.570 0.254 0.000 2.756 56 I HA -0.136 4.034 4.170 -0.000 0.000 0.262 56 I C 1.777 178.089 176.117 0.325 0.000 1.225 56 I CA 0.924 62.493 61.300 0.448 0.000 1.472 56 I CB -0.241 37.891 38.000 0.221 0.000 1.094 56 I HN -0.094 nan 8.210 nan 0.000 0.454 57 L N 1.074 122.292 121.223 -0.008 0.000 2.354 57 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 57 L C 2.809 179.583 176.870 -0.160 0.000 1.091 57 L CA 1.063 55.675 54.840 -0.381 0.000 0.828 57 L CB -0.768 40.915 42.059 -0.627 0.000 0.973 57 L HN 0.365 nan 8.230 nan 0.000 0.461 58 T N -3.152 111.555 114.554 0.254 0.000 2.788 58 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 58 T C 1.844 176.732 174.700 0.313 0.000 1.044 58 T CA 1.764 64.136 62.100 0.454 0.000 1.139 58 T CB -0.891 68.322 68.868 0.575 0.000 0.867 58 T HN 0.422 nan 8.240 nan 0.000 0.454 59 T N -0.452 114.220 114.554 0.196 0.000 3.118 59 T HA 0.141 4.491 4.350 -0.000 0.000 0.260 59 T C 1.789 176.536 174.700 0.079 0.000 1.139 59 T CA 0.412 62.556 62.100 0.075 0.000 1.085 59 T CB -0.552 68.312 68.868 -0.008 0.000 0.934 59 T HN 0.302 nan 8.240 nan 0.000 0.518 60 V N -0.233 119.736 119.914 0.092 0.000 2.599 60 V HA 0.246 4.365 4.120 -0.000 0.000 0.245 60 V C 1.307 177.515 176.094 0.191 0.000 1.046 60 V CA 0.276 62.695 62.300 0.198 0.000 1.065 60 V CB -0.684 31.217 31.823 0.131 0.000 0.703 60 V HN 0.441 nan 8.190 nan 0.000 0.464 66 R N 2.092 122.497 120.500 -0.158 0.000 2.323 66 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 66 R C 1.328 177.339 176.300 -0.480 0.000 0.988 66 R CA 0.427 56.173 56.100 -0.591 0.000 1.041 66 R CB -0.412 28.893 30.300 -1.659 0.000 0.926 66 R HN 0.440 nan 8.270 nan 0.000 0.476 67 V N -0.114 119.643 119.914 -0.261 0.000 2.626 67 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 67 V C 0.187 176.022 176.094 -0.431 0.000 1.067 67 V CA 1.166 63.281 62.300 -0.308 0.000 1.081 67 V CB -0.238 31.322 31.823 -0.439 0.000 0.686 67 V HN 0.193 nan 8.190 nan 0.000 0.468 68 F N 1.302 121.192 119.950 -0.100 0.000 2.640 68 F HA 0.608 5.135 4.527 -0.000 0.000 0.354 68 F C 0.337 176.118 175.800 -0.032 0.000 1.213 68 F CA 0.384 58.349 58.000 -0.057 0.000 1.314 68 F CB -0.106 38.878 39.000 -0.028 0.000 1.679 68 F HN 0.128 nan 8.300 nan 0.000 0.622 69 A N 1.724 124.600 122.820 0.094 0.000 2.488 69 A HA 0.406 4.726 4.320 -0.000 0.000 0.295 69 A C -0.789 176.880 177.584 0.141 0.000 1.045 69 A CA -1.010 51.078 52.037 0.084 0.000 0.703 69 A CB 1.123 20.154 19.000 0.051 0.000 1.271 69 A HN 0.308 nan 8.150 nan 0.000 0.400 70 K N 2.624 123.074 120.400 0.084 0.000 2.315 70 K HA 0.286 4.606 4.320 -0.000 0.000 0.291 70 K C -1.498 175.146 176.600 0.073 0.000 1.074 70 K CA 0.180 56.539 56.287 0.121 0.000 0.936 70 K CB 0.002 32.566 32.500 0.106 0.000 1.049 70 K HN 0.621 nan 8.250 nan 0.000 0.471 71 Y N 5.526 125.866 120.300 0.067 0.000 2.326 71 Y HA 0.233 4.783 4.550 -0.000 0.000 0.337 71 Y C -1.524 174.419 175.900 0.072 0.000 1.023 71 Y CA -1.922 56.210 58.100 0.053 0.000 1.143 71 Y CB 0.881 39.358 38.460 0.029 0.000 1.183 71 Y HN 0.626 nan 8.280 nan 0.000 0.485 72 P HA 0.158 nan 4.420 nan 0.000 0.274 72 P C 0.453 177.832 177.300 0.133 0.000 1.246 72 P CA 0.086 63.261 63.100 0.125 0.000 0.795 72 P CB 0.816 32.567 31.700 0.085 0.000 1.006 73 E N 1.184 121.443 120.200 0.098 0.000 2.204 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 73 E C 1.342 177.980 176.600 0.064 0.000 0.990 73 E CA 1.658 58.105 56.400 0.079 0.000 0.821 73 E CB -1.133 28.601 29.700 0.057 0.000 0.750 73 E HN 0.738 nan 8.360 nan 0.000 0.477 74 N N -0.284 118.454 118.700 0.064 0.000 2.398 74 N HA 0.092 4.831 4.740 -0.000 0.000 0.188 74 N C 0.348 175.885 175.510 0.046 0.000 1.122 74 N CA 0.121 53.202 53.050 0.051 0.000 0.866 74 N CB 0.330 38.849 38.487 0.052 0.000 0.970 74 N HN 0.417 nan 8.380 nan 0.000 0.462 75 I N 1.411 122.017 120.570 0.060 0.000 2.404 75 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 75 I C -0.082 176.048 176.117 0.022 0.000 0.992 75 I CA -1.169 60.149 61.300 0.030 0.000 1.149 75 I CB 2.551 40.563 38.000 0.019 0.000 1.315 75 I HN -0.277 nan 8.210 nan 0.000 0.446 76 V N 4.651 124.530 119.914 -0.059 0.000 2.529 76 V HA -0.054 4.065 4.120 -0.000 0.000 0.292 76 V C 0.284 176.231 176.094 -0.244 0.000 1.028 76 V CA 0.373 62.609 62.300 -0.107 0.000 1.074 76 V CB 0.536 32.308 31.823 -0.084 0.000 0.958 76 V HN 0.654 nan 8.190 nan 0.000 0.481 77 D N 3.936 124.138 120.400 -0.330 0.000 2.456 77 D HA 0.081 4.721 4.640 -0.000 0.000 0.219 77 D C 0.569 176.593 176.300 -0.460 0.000 1.126 77 D CA -0.307 53.303 54.000 -0.650 0.000 0.890 77 D CB 0.571 41.039 40.800 -0.553 0.000 1.025 77 D HN 0.586 nan 8.370 nan 0.000 0.511 78 Y N 3.756 123.637 120.300 -0.699 0.000 2.207 78 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 78 Y C 1.092 176.506 175.900 -0.810 0.000 1.156 78 Y CA 1.776 59.405 58.100 -0.784 0.000 1.182 78 Y CB -0.043 37.771 38.460 -1.077 0.000 0.979 78 Y HN 0.358 nan 8.280 nan 0.000 0.521 79 F N -0.370 119.354 119.950 -0.376 0.000 2.179 79 F HA 0.017 4.544 4.527 -0.000 0.000 0.292 79 F C 2.225 177.930 175.800 -0.158 0.000 1.089 79 F CA 1.002 58.745 58.000 -0.428 0.000 1.295 79 F CB -0.495 38.246 39.000 -0.431 0.000 1.041 79 F HN -0.272 nan 8.300 nan 0.000 0.487 80 K N 0.266 120.668 120.400 0.004 0.000 2.211 80 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 80 K C 1.966 178.600 176.600 0.056 0.000 1.050 80 K CA 0.958 57.277 56.287 0.052 0.000 0.945 80 K CB -0.260 32.191 32.500 -0.083 0.000 0.732 80 K HN 0.392 nan 8.250 nan 0.000 0.451 81 Q N 0.250 119.993 119.800 -0.096 0.000 2.167 81 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 81 Q C 2.135 178.052 176.000 -0.137 0.000 0.970 81 Q CA 1.700 57.427 55.803 -0.127 0.000 0.855 81 Q CB 0.034 28.634 28.738 -0.230 0.000 0.911 81 Q HN 0.335 nan 8.270 nan 0.000 0.438 82 S N -0.519 115.043 115.700 -0.229 0.000 2.447 82 S HA -0.050 4.419 4.470 -0.000 0.000 0.233 82 S C 0.473 174.893 174.600 -0.299 0.000 1.006 82 S CA 0.122 58.118 58.200 -0.340 0.000 0.957 82 S CB -0.171 62.736 63.200 -0.489 0.000 0.773 82 S HN 0.089 nan 8.310 nan 0.000 0.507 83 F N 2.119 122.082 119.950 0.021 0.000 2.370 83 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 83 F C -1.429 174.385 175.800 0.023 0.000 1.116 83 F CA -2.389 55.649 58.000 0.063 0.000 1.123 83 F CB 0.532 39.603 39.000 0.118 0.000 1.238 83 F HN -0.093 nan 8.300 nan 0.000 0.536 84 P HA -0.071 nan 4.420 nan 0.000 0.226 84 P C 0.866 178.282 177.300 0.193 0.000 1.153 84 P CA 0.975 64.234 63.100 0.264 0.000 0.777 84 P CB 0.214 31.995 31.700 0.136 0.000 0.794 85 E N -0.057 120.167 120.200 0.040 0.000 2.058 85 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 85 E C 1.407 177.936 176.600 -0.118 0.000 0.997 85 E CA 1.622 58.003 56.400 -0.033 0.000 0.801 85 E CB -0.859 28.801 29.700 -0.067 0.000 0.746 85 E HN 0.256 nan 8.360 nan 0.000 0.450 86 G N -1.137 107.413 108.800 -0.418 0.000 2.582 86 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.222 86 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.222 86 G C -0.973 173.738 174.900 -0.315 0.000 1.311 86 G CA -0.450 44.199 45.100 -0.753 0.000 0.915 86 G HN 0.422 nan 8.290 nan 0.000 0.528 87 Y N -1.880 118.233 120.300 -0.311 0.000 2.670 87 Y HA 0.841 5.390 4.550 -0.000 0.000 0.334 87 Y C -0.051 175.873 175.900 0.039 0.000 1.185 87 Y CA -0.344 57.705 58.100 -0.084 0.000 1.053 87 Y CB 1.127 39.590 38.460 0.005 0.000 1.298 87 Y HN 1.775 nan 8.280 nan 0.000 0.459 88 S N 1.385 117.132 115.700 0.079 0.000 2.599 88 S HA 0.812 5.282 4.470 -0.000 0.000 0.294 88 S C -1.403 173.333 174.600 0.227 0.000 1.094 88 S CA -0.639 57.520 58.200 -0.067 0.000 0.931 88 S CB 1.963 65.116 63.200 -0.078 0.000 1.093 88 S HN 1.333 nan 8.310 nan 0.000 0.488 89 W N 0.139 121.449 121.300 0.017 0.000 3.031 89 W HA 0.763 5.423 4.660 -0.000 0.000 0.337 89 W C -1.564 174.889 176.519 -0.110 0.000 1.187 89 W CA -0.826 56.514 57.345 -0.010 0.000 1.166 89 W CB 0.798 30.262 29.460 0.007 0.000 1.437 89 W HN 0.720 nan 8.180 nan 0.000 0.551 90 E N 1.780 122.139 120.200 0.264 0.000 2.266 90 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 90 E C -1.170 175.528 176.600 0.162 0.000 0.879 90 E CA -1.087 55.396 56.400 0.139 0.000 0.762 90 E CB 3.410 33.111 29.700 0.001 0.000 1.199 90 E HN 0.371 nan 8.360 nan 0.000 0.422 91 R N 1.189 121.759 120.500 0.118 0.000 2.584 91 R HA 0.367 4.707 4.340 -0.000 0.000 0.276 91 R C -1.479 174.735 176.300 -0.144 0.000 1.046 91 R CA -0.509 55.554 56.100 -0.062 0.000 0.906 91 R CB 1.612 31.830 30.300 -0.136 0.000 1.215 91 R HN 0.695 nan 8.270 nan 0.000 0.449 92 S N 4.039 119.629 115.700 -0.183 0.000 2.451 92 S HA 0.543 5.013 4.470 -0.000 0.000 0.301 92 S C -0.212 174.232 174.600 -0.260 0.000 1.116 92 S CA -0.862 57.225 58.200 -0.189 0.000 1.093 92 S CB 1.385 64.510 63.200 -0.125 0.000 1.017 92 S HN 0.571 nan 8.310 nan 0.000 0.482 93 M N 3.784 123.219 119.600 -0.274 0.000 2.018 93 M HA 0.350 4.830 4.480 -0.000 0.000 0.311 93 M C -0.534 175.662 176.300 -0.174 0.000 0.928 93 M CA -0.396 54.708 55.300 -0.326 0.000 0.911 93 M CB 1.271 33.596 32.600 -0.459 0.000 1.447 93 M HN 0.673 nan 8.290 nan 0.000 0.407 94 N N 3.165 121.772 118.700 -0.156 0.000 2.527 94 N HA 0.257 4.997 4.740 -0.000 0.000 0.236 94 N C -1.697 173.748 175.510 -0.109 0.000 0.999 94 N CA -0.131 52.870 53.050 -0.080 0.000 0.935 94 N CB 0.505 38.961 38.487 -0.051 0.000 1.132 94 N HN 0.368 nan 8.380 nan 0.000 0.511 95 Y N 0.830 121.134 120.300 0.007 0.000 2.301 95 Y HA 0.078 4.628 4.550 -0.000 0.000 0.328 95 Y C 1.917 177.808 175.900 -0.015 0.000 1.242 95 Y CA -0.343 57.740 58.100 -0.028 0.000 1.323 95 Y CB 0.961 39.462 38.460 0.068 0.000 1.266 95 Y HN 0.541 nan 8.280 nan 0.000 0.527 96 E N -0.254 120.014 120.200 0.114 0.000 2.265 96 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 96 E C 0.332 177.042 176.600 0.182 0.000 0.996 96 E CA 1.463 57.939 56.400 0.126 0.000 0.832 96 E CB -0.170 29.599 29.700 0.115 0.000 0.756 96 E HN 0.754 nan 8.360 nan 0.000 0.491 97 D N -0.332 120.241 120.400 0.289 0.000 2.342 97 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 97 D C 1.276 177.647 176.300 0.118 0.000 1.101 97 D CA 0.394 54.526 54.000 0.219 0.000 0.837 97 D CB 0.506 41.470 40.800 0.273 0.000 0.938 97 D HN 0.342 nan 8.370 nan 0.000 0.508 98 G N -0.593 108.258 108.800 0.084 0.000 2.194 98 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.236 98 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.236 98 G C 0.693 175.519 174.900 -0.123 0.000 0.987 98 G CA -0.129 44.968 45.100 -0.006 0.000 0.635 98 G HN 0.766 nan 8.290 nan 0.000 0.520 99 G N 0.139 108.806 108.800 -0.221 0.000 2.340 99 G HA2 0.494 4.454 3.960 -0.000 0.000 0.245 99 G HA3 0.494 4.454 3.960 -0.000 0.000 0.245 99 G C -0.127 174.531 174.900 -0.403 0.000 1.294 99 G CA 0.134 44.726 45.100 -0.847 0.000 0.896 99 G HN 0.769 nan 8.290 nan 0.000 0.522 100 I N 1.426 121.748 120.570 -0.414 0.000 2.499 100 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 100 I C -0.544 175.516 176.117 -0.095 0.000 1.048 100 I CA -0.668 60.561 61.300 -0.117 0.000 1.062 100 I CB 2.298 40.231 38.000 -0.110 0.000 1.238 100 I HN 0.313 nan 8.210 nan 0.000 0.426 101 C N 4.646 123.944 119.300 -0.003 0.000 2.322 101 C HA 0.494 4.954 4.460 -0.000 0.000 0.324 101 C C -0.021 174.781 174.990 -0.314 0.000 1.284 101 C CA -0.754 58.148 59.018 -0.193 0.000 1.606 101 C CB 0.544 28.195 27.740 -0.148 0.000 2.251 101 C HN 0.602 nan 8.230 nan 0.000 0.502 102 N N 1.764 120.242 118.700 -0.371 0.000 2.399 102 N HA 0.778 5.518 4.740 -0.000 0.000 0.295 102 N C -0.527 174.763 175.510 -0.367 0.000 1.048 102 N CA 0.028 52.900 53.050 -0.297 0.000 0.886 102 N CB 1.827 40.195 38.487 -0.198 0.000 1.185 102 N HN 0.896 nan 8.380 nan 0.000 0.487 103 A N 0.542 123.230 122.820 -0.221 0.000 2.515 103 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 103 A C -0.513 176.989 177.584 -0.136 0.000 1.059 103 A CA -0.656 51.296 52.037 -0.141 0.000 0.698 103 A CB 1.113 20.127 19.000 0.024 0.000 1.289 103 A HN 0.596 nan 8.150 nan 0.000 0.404 104 T N -0.620 113.752 114.554 -0.304 0.000 2.900 104 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 104 T C -1.024 173.183 174.700 -0.822 0.000 1.044 104 T CA -0.806 60.986 62.100 -0.513 0.000 0.995 104 T CB 1.776 70.464 68.868 -0.300 0.000 1.072 104 T HN 0.657 nan 8.240 nan 0.000 0.473 105 N N 1.015 118.976 118.700 -1.231 0.000 2.430 105 N HA 0.363 5.103 4.740 -0.000 0.000 0.290 105 N C -2.240 172.838 175.510 -0.719 0.000 1.063 105 N CA -0.452 51.973 53.050 -1.041 0.000 0.883 105 N CB 2.231 39.838 38.487 -1.466 0.000 1.465 105 N HN 0.795 nan 8.380 nan 0.000 0.493 106 D N 3.236 123.406 120.400 -0.382 0.000 2.373 106 D HA 0.398 5.038 4.640 -0.000 0.000 0.227 106 D C -0.476 175.743 176.300 -0.136 0.000 1.091 106 D CA -0.223 53.633 54.000 -0.239 0.000 0.840 106 D CB 0.526 41.244 40.800 -0.136 0.000 1.060 106 D HN 0.474 nan 8.370 nan 0.000 0.502 107 I N 3.573 124.039 120.570 -0.173 0.000 2.330 107 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 107 I C 0.658 176.878 176.117 0.172 0.000 1.001 107 I CA -0.497 60.827 61.300 0.041 0.000 1.193 107 I CB 1.586 39.529 38.000 -0.094 0.000 1.345 107 I HN 0.322 nan 8.210 nan 0.000 0.461 108 T N 3.586 118.314 114.554 0.290 0.000 2.927 108 T HA 0.753 5.103 4.350 -0.000 0.000 0.286 108 T C -0.812 174.127 174.700 0.399 0.000 1.040 108 T CA -0.877 61.396 62.100 0.288 0.000 1.010 108 T CB 2.244 71.203 68.868 0.152 0.000 1.177 108 T HN 0.288 nan 8.240 nan 0.000 0.546 109 L N 1.270 122.676 121.223 0.305 0.000 2.376 109 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 109 L C -1.474 175.429 176.870 0.056 0.000 0.987 109 L CA -0.333 54.602 54.840 0.158 0.000 0.828 109 L CB 1.725 43.890 42.059 0.178 0.000 1.249 109 L HN 0.808 nan 8.230 nan 0.000 0.409 110 D N 4.360 124.756 120.400 -0.008 0.000 2.464 110 D HA 0.527 5.167 4.640 -0.000 0.000 0.243 110 D C 0.768 177.035 176.300 -0.055 0.000 1.104 110 D CA 0.960 54.951 54.000 -0.015 0.000 0.883 110 D CB 1.267 42.065 40.800 -0.003 0.000 1.050 110 D HN 0.867 nan 8.370 nan 0.000 0.524 111 G N 4.963 113.732 108.800 -0.051 0.000 2.601 111 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.306 111 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.306 111 G C 0.594 175.420 174.900 -0.122 0.000 1.172 111 G CA 0.691 45.752 45.100 -0.064 0.000 0.966 111 G HN 0.596 nan 8.290 nan 0.000 0.542 112 D N 0.129 120.450 120.400 -0.132 0.000 2.402 112 D HA 0.311 4.951 4.640 -0.000 0.000 0.216 112 D C 0.483 176.631 176.300 -0.253 0.000 1.128 112 D CA 0.532 54.418 54.000 -0.189 0.000 0.833 112 D CB -0.301 40.438 40.800 -0.101 0.000 0.971 112 D HN 0.646 nan 8.370 nan 0.000 0.503 113 C N 1.488 120.649 119.300 -0.231 0.000 2.319 113 C HA 0.507 4.966 4.460 -0.000 0.000 0.323 113 C C -0.541 174.325 174.990 -0.206 0.000 1.277 113 C CA -0.745 58.165 59.018 -0.180 0.000 1.517 113 C CB -0.976 26.716 27.740 -0.080 0.000 2.206 113 C HN 0.212 nan 8.230 nan 0.000 0.486 114 Y N 5.914 126.207 120.300 -0.011 0.000 2.359 114 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 114 Y C 0.840 176.700 175.900 -0.065 0.000 1.143 114 Y CA -0.286 57.833 58.100 0.033 0.000 1.318 114 Y CB 0.452 39.008 38.460 0.159 0.000 1.234 114 Y HN 0.394 nan 8.280 nan 0.000 0.522 115 I N 4.495 125.191 120.570 0.210 0.000 2.389 115 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 115 I C -1.015 175.276 176.117 0.290 0.000 0.999 115 I CA -1.417 59.950 61.300 0.111 0.000 1.129 115 I CB 0.684 38.742 38.000 0.096 0.000 1.288 115 I HN 0.442 nan 8.210 nan 0.000 0.444 116 Y N 3.493 123.863 120.300 0.117 0.000 2.341 116 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 116 Y C 0.623 176.539 175.900 0.026 0.000 1.014 116 Y CA -1.614 56.525 58.100 0.065 0.000 1.111 116 Y CB 1.055 39.576 38.460 0.102 0.000 1.194 116 Y HN 0.517 nan 8.280 nan 0.000 0.462 117 E N 4.255 124.529 120.200 0.123 0.000 2.102 117 E HA 0.522 4.872 4.350 -0.000 0.000 0.263 117 E C -1.404 175.171 176.600 -0.043 0.000 0.894 117 E CA -0.262 56.160 56.400 0.036 0.000 0.746 117 E CB 0.533 30.232 29.700 -0.002 0.000 1.129 117 E HN 0.651 nan 8.360 nan 0.000 0.416 118 I N 3.714 124.278 120.570 -0.010 0.000 2.474 118 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 118 I C -0.231 175.850 176.117 -0.060 0.000 1.005 118 I CA -0.947 60.311 61.300 -0.070 0.000 1.113 118 I CB 1.768 39.777 38.000 0.015 0.000 1.289 118 I HN 0.338 nan 8.210 nan 0.000 0.436 119 R N 5.533 125.973 120.500 -0.100 0.000 2.562 119 R HA 0.587 4.926 4.340 -0.000 0.000 0.298 119 R C -1.953 174.343 176.300 -0.007 0.000 0.961 119 R CA -0.483 55.576 56.100 -0.068 0.000 0.881 119 R CB 1.167 31.408 30.300 -0.098 0.000 1.159 119 R HN 0.469 nan 8.270 nan 0.000 0.450 120 F N 3.530 123.396 119.950 -0.141 0.000 2.536 120 F HA 0.494 5.021 4.527 -0.000 0.000 0.322 120 F C -1.426 174.342 175.800 -0.054 0.000 1.144 120 F CA -0.591 57.360 58.000 -0.081 0.000 0.924 120 F CB 1.906 40.888 39.000 -0.030 0.000 1.181 120 F HN 0.533 nan 8.300 nan 0.000 0.438 121 D N 4.725 124.902 120.400 -0.371 0.000 2.575 121 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 121 D C -0.620 175.529 176.300 -0.251 0.000 1.279 121 D CA -0.388 53.510 54.000 -0.169 0.000 0.925 121 D CB 2.103 42.838 40.800 -0.108 0.000 1.261 121 D HN 0.768 nan 8.370 nan 0.000 0.567 122 G N 0.577 109.357 108.800 -0.033 0.000 2.415 122 G HA2 0.627 4.587 3.960 -0.000 0.000 0.327 122 G HA3 0.627 4.587 3.960 -0.000 0.000 0.327 122 G C -0.129 174.831 174.900 0.100 0.000 1.182 122 G CA -0.577 44.573 45.100 0.083 0.000 0.924 122 G HN 0.322 nan 8.290 nan 0.000 0.470 123 V N -0.381 119.513 119.914 -0.034 0.000 3.130 123 V HA 0.688 4.807 4.120 -0.000 0.000 0.310 123 V C 0.202 176.166 176.094 -0.217 0.000 1.158 123 V CA -1.244 61.022 62.300 -0.057 0.000 1.029 123 V CB 1.869 33.659 31.823 -0.055 0.000 1.057 123 V HN 0.743 nan 8.190 nan 0.000 0.436 124 N N -0.359 118.276 118.700 -0.109 0.000 2.747 124 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 124 N C -0.792 174.603 175.510 -0.191 0.000 1.107 124 N CA 1.017 53.990 53.050 -0.128 0.000 0.707 124 N CB -1.418 36.987 38.487 -0.136 0.000 1.054 124 N HN 0.748 nan 8.380 nan 0.000 0.555 125 F N 1.292 121.243 119.950 0.001 0.000 2.445 125 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 125 F C -1.371 174.422 175.800 -0.012 0.000 1.101 125 F CA -1.832 56.161 58.000 -0.013 0.000 1.177 125 F CB 0.424 39.395 39.000 -0.049 0.000 1.110 125 F HN -0.132 nan 8.300 nan 0.000 0.522 126 P HA 0.048 nan 4.420 nan 0.000 0.268 126 P C 0.182 177.521 177.300 0.066 0.000 1.205 126 P CA 0.095 63.244 63.100 0.082 0.000 0.771 126 P CB 0.937 32.672 31.700 0.057 0.000 0.858 127 A N 3.784 126.629 122.820 0.041 0.000 1.972 127 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 127 A C 1.522 179.102 177.584 -0.005 0.000 1.169 127 A CA 1.800 53.849 52.037 0.020 0.000 0.635 127 A CB -1.035 17.975 19.000 0.017 0.000 0.810 127 A HN 0.697 nan 8.150 nan 0.000 0.446 128 N N 0.116 118.811 118.700 -0.007 0.000 2.322 128 N HA 0.167 4.907 4.740 -0.000 0.000 0.194 128 N C 0.708 176.189 175.510 -0.048 0.000 1.126 128 N CA 0.590 53.624 53.050 -0.025 0.000 0.845 128 N CB -0.700 37.777 38.487 -0.017 0.000 0.976 128 N HN 0.261 nan 8.380 nan 0.000 0.475 129 G N 1.134 109.905 108.800 -0.050 0.000 2.599 129 G HA2 0.273 4.233 3.960 -0.000 0.000 0.264 129 G HA3 0.273 4.233 3.960 -0.000 0.000 0.264 129 G C -1.428 173.359 174.900 -0.189 0.000 1.200 129 G CA -1.130 43.906 45.100 -0.106 0.000 0.896 129 G HN 0.018 nan 8.290 nan 0.000 0.536 130 P HA -0.056 nan 4.420 nan 0.000 0.223 130 P C 1.763 178.870 177.300 -0.322 0.000 1.151 130 P CA 0.393 63.278 63.100 -0.357 0.000 0.787 130 P CB 0.232 31.605 31.700 -0.546 0.000 0.788 131 V N -0.012 119.696 119.914 -0.343 0.000 2.302 131 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 131 V C 2.567 178.509 176.094 -0.253 0.000 1.036 131 V CA 1.633 63.721 62.300 -0.354 0.000 1.020 131 V CB -1.016 30.410 31.823 -0.661 0.000 0.657 131 V HN 0.011 nan 8.190 nan 0.000 0.453 132 M N -0.463 119.027 119.600 -0.182 0.000 2.394 132 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 132 M C 1.899 178.138 176.300 -0.102 0.000 1.073 132 M CA 1.247 56.485 55.300 -0.104 0.000 1.111 132 M CB -1.053 31.524 32.600 -0.039 0.000 1.401 132 M HN 0.413 nan 8.290 nan 0.000 0.448 133 Q N 0.383 120.112 119.800 -0.117 0.000 2.360 133 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 133 Q C -0.306 175.624 176.000 -0.117 0.000 0.915 133 Q CA -0.141 55.599 55.803 -0.104 0.000 0.943 133 Q CB 0.283 28.965 28.738 -0.094 0.000 1.064 133 Q HN 0.397 nan 8.270 nan 0.000 0.511 134 K N 0.698 121.008 120.400 -0.151 0.000 3.419 134 K HA -0.221 4.099 4.320 -0.000 0.000 0.272 134 K C 0.005 176.523 176.600 -0.137 0.000 0.973 134 K CA 0.372 56.560 56.287 -0.164 0.000 0.749 134 K CB -0.882 31.525 32.500 -0.155 0.000 1.403 134 K HN 0.246 nan 8.250 nan 0.000 0.456 135 R N 0.327 120.736 120.500 -0.152 0.000 2.468 135 R HA 0.012 4.352 4.340 -0.000 0.000 0.280 135 R C 0.498 176.717 176.300 -0.134 0.000 0.963 135 R CA 0.409 56.431 56.100 -0.129 0.000 1.083 135 R CB 0.632 30.853 30.300 -0.133 0.000 1.200 135 R HN 0.438 nan 8.270 nan 0.000 0.541 136 T N -2.926 111.536 114.554 -0.153 0.000 2.909 136 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 136 T C 1.213 175.844 174.700 -0.115 0.000 1.005 136 T CA -0.735 61.276 62.100 -0.150 0.000 1.084 136 T CB 2.108 70.859 68.868 -0.195 0.000 0.975 136 T HN -0.233 nan 8.240 nan 0.000 0.509 137 V N 2.047 121.904 119.914 -0.096 0.000 2.490 137 V HA 0.326 4.446 4.120 -0.000 0.000 0.238 137 V C 0.714 176.795 176.094 -0.022 0.000 1.056 137 V CA 1.139 63.413 62.300 -0.042 0.000 1.075 137 V CB -0.560 31.244 31.823 -0.030 0.000 0.746 137 V HN 1.152 nan 8.190 nan 0.000 0.479 138 K N -1.681 118.697 120.400 -0.037 0.000 2.642 138 K HA 0.229 4.549 4.320 -0.000 0.000 0.290 138 K C -2.071 174.536 176.600 0.011 0.000 1.006 138 K CA -0.852 55.447 56.287 0.020 0.000 0.869 138 K CB 0.683 33.261 32.500 0.131 0.000 1.499 138 K HN 0.037 nan 8.250 nan 0.000 0.403 139 W N 2.017 123.423 121.300 0.177 0.000 2.218 139 W HA 0.192 4.852 4.660 0.000 0.000 0.326 139 W C 0.468 177.096 176.519 0.181 0.000 1.276 139 W CA -0.207 57.240 57.345 0.170 0.000 1.210 139 W CB 0.711 30.263 29.460 0.153 0.000 1.143 139 W HN 0.315 nan 8.180 nan 0.000 0.563 140 E N 3.133 123.584 120.200 0.418 0.000 2.374 140 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 140 E C -1.943 174.774 176.600 0.194 0.000 1.101 140 E CA -1.687 54.865 56.400 0.253 0.000 0.907 140 E CB -0.222 29.578 29.700 0.166 0.000 1.014 140 E HN 0.020 nan 8.360 nan 0.000 0.427 141 P HA -0.027 nan 4.420 nan 0.000 0.269 141 P C -0.536 176.771 177.300 0.012 0.000 1.217 141 P CA 0.252 63.335 63.100 -0.028 0.000 0.783 141 P CB 0.569 32.110 31.700 -0.265 0.000 0.898 142 S N -0.550 115.176 115.700 0.044 0.000 2.651 142 S HA 0.710 5.179 4.470 -0.000 0.000 0.279 142 S C -1.102 173.542 174.600 0.073 0.000 1.148 142 S CA -0.646 57.563 58.200 0.015 0.000 0.837 142 S CB 1.300 64.454 63.200 -0.077 0.000 1.138 142 S HN 0.233 nan 8.310 nan 0.000 0.478 143 T N 1.418 116.007 114.554 0.058 0.000 2.864 143 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 143 T C -0.852 173.916 174.700 0.112 0.000 1.011 143 T CA -0.432 61.732 62.100 0.107 0.000 0.975 143 T CB 1.139 70.063 68.868 0.093 0.000 0.962 143 T HN 0.711 nan 8.240 nan 0.000 0.448 144 E N 2.575 122.866 120.200 0.152 0.000 2.289 144 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 144 E C -0.700 175.928 176.600 0.047 0.000 1.032 144 E CA -0.704 55.756 56.400 0.099 0.000 0.854 144 E CB 0.530 30.330 29.700 0.167 0.000 1.046 144 E HN 0.186 nan 8.360 nan 0.000 0.409 145 K N 3.718 124.128 120.400 0.017 0.000 2.263 145 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 145 K C -1.175 175.266 176.600 -0.266 0.000 1.033 145 K CA -0.352 55.857 56.287 -0.130 0.000 0.884 145 K CB 0.893 33.433 32.500 0.065 0.000 1.107 145 K HN 0.325 nan 8.250 nan 0.000 0.460 146 L N 4.927 125.753 121.223 -0.661 0.000 2.322 146 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 146 L C -0.951 175.547 176.870 -0.620 0.000 1.014 146 L CA -0.763 53.709 54.840 -0.613 0.000 0.815 146 L CB 0.675 42.258 42.059 -0.793 0.000 1.247 146 L HN 0.582 nan 8.230 nan 0.000 0.421 147 Y N 0.517 120.561 120.300 -0.426 0.000 2.552 147 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 147 Y C -1.018 174.807 175.900 -0.125 0.000 1.094 147 Y CA -1.576 56.384 58.100 -0.234 0.000 1.028 147 Y CB 0.827 39.252 38.460 -0.060 0.000 1.321 147 Y HN 0.156 nan 8.280 nan 0.000 0.456 148 V N 3.935 123.853 119.914 0.008 0.000 2.686 148 V HA 0.516 4.635 4.120 -0.000 0.000 0.295 148 V C -0.068 176.041 176.094 0.025 0.000 1.055 148 V CA -0.225 62.040 62.300 -0.060 0.000 1.050 148 V CB 1.208 33.016 31.823 -0.024 0.000 0.984 148 V HN 0.855 nan 8.190 nan 0.000 0.482 149 R N 2.693 123.169 120.500 -0.040 0.000 2.566 149 R HA 0.322 4.662 4.340 -0.000 0.000 0.271 149 R C -0.977 175.316 176.300 -0.011 0.000 1.071 149 R CA -0.515 55.593 56.100 0.014 0.000 0.915 149 R CB 1.291 31.620 30.300 0.047 0.000 1.228 149 R HN 0.764 nan 8.270 nan 0.000 0.449 150 D N 2.941 123.346 120.400 0.008 0.000 2.811 150 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 150 D C 0.711 177.013 176.300 0.003 0.000 1.157 150 D CA 2.087 56.090 54.000 0.005 0.000 0.716 150 D CB -1.092 39.709 40.800 0.003 0.000 1.077 150 D HN 1.068 nan 8.370 nan 0.000 0.428 151 G N -2.225 106.577 108.800 0.003 0.000 2.184 151 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.264 151 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.264 151 G C 0.489 175.402 174.900 0.021 0.000 0.975 151 G CA 1.272 46.380 45.100 0.013 0.000 0.642 151 G HN 1.280 nan 8.290 nan 0.000 0.536 152 V N -2.990 116.913 119.914 -0.019 0.000 3.181 152 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 152 V C 0.024 175.984 176.094 -0.222 0.000 1.173 152 V CA -1.405 60.864 62.300 -0.051 0.000 1.052 152 V CB 2.008 33.829 31.823 -0.003 0.000 1.123 152 V HN 0.780 nan 8.190 nan 0.000 0.454 153 L N 1.865 122.856 121.223 -0.386 0.000 2.322 153 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 153 L C -0.275 176.442 176.870 -0.254 0.000 1.014 153 L CA -0.258 54.294 54.840 -0.479 0.000 0.815 153 L CB 1.284 42.758 42.059 -0.975 0.000 1.247 153 L HN 0.736 nan 8.230 nan 0.000 0.421 154 K N 3.544 123.676 120.400 -0.447 0.000 2.156 154 K HA 0.810 5.130 4.320 -0.000 0.000 0.254 154 K C -0.355 175.979 176.600 -0.443 0.000 0.950 154 K CA -0.624 55.335 56.287 -0.547 0.000 0.849 154 K CB 1.913 33.810 32.500 -1.004 0.000 1.100 154 K HN 0.793 nan 8.250 nan 0.000 0.434 155 G N 2.095 110.774 108.800 -0.202 0.000 2.744 155 G HA2 0.392 4.351 3.960 -0.000 0.000 0.286 155 G HA3 0.392 4.351 3.960 -0.000 0.000 0.286 155 G C -1.317 173.573 174.900 -0.017 0.000 1.497 155 G CA -0.473 44.616 45.100 -0.018 0.000 1.070 155 G HN 0.329 nan 8.290 nan 0.000 0.539 156 D N 0.560 120.997 120.400 0.061 0.000 2.350 156 D HA 0.612 5.252 4.640 -0.000 0.000 0.245 156 D C -0.719 175.610 176.300 0.048 0.000 1.036 156 D CA -0.372 53.678 54.000 0.084 0.000 0.848 156 D CB 2.808 43.707 40.800 0.164 0.000 1.307 156 D HN 0.369 nan 8.370 nan 0.000 0.469 157 V N 2.024 121.942 119.914 0.005 0.000 2.777 157 V HA 0.329 4.448 4.120 -0.000 0.000 0.306 157 V C -1.527 174.469 176.094 -0.164 0.000 1.112 157 V CA -0.793 61.452 62.300 -0.092 0.000 0.917 157 V CB 2.125 33.834 31.823 -0.191 0.000 1.018 157 V HN 0.387 nan 8.190 nan 0.000 0.426 158 N N 7.166 125.790 118.700 -0.127 0.000 2.401 158 N HA 0.402 5.142 4.740 -0.000 0.000 0.255 158 N C -0.494 174.895 175.510 -0.201 0.000 1.110 158 N CA -0.070 52.902 53.050 -0.130 0.000 0.949 158 N CB 0.970 39.420 38.487 -0.063 0.000 1.110 158 N HN 0.596 nan 8.380 nan 0.000 0.490 159 M N 1.176 120.611 119.600 -0.275 0.000 2.537 159 M HA 0.625 5.105 4.480 -0.000 0.000 0.324 159 M C -0.170 176.182 176.300 0.086 0.000 1.187 159 M CA -0.958 54.191 55.300 -0.251 0.000 0.993 159 M CB 1.704 33.828 32.600 -0.794 0.000 1.666 159 M HN 0.400 nan 8.290 nan 0.000 0.461 160 A N 2.918 125.917 122.820 0.298 0.000 2.437 160 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 160 A C -1.414 176.402 177.584 0.387 0.000 1.038 160 A CA -0.647 51.573 52.037 0.305 0.000 0.708 160 A CB 1.246 20.334 19.000 0.145 0.000 1.251 160 A HN 0.811 nan 8.150 nan 0.000 0.409 161 L N 1.989 123.323 121.223 0.186 0.000 2.275 161 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 161 L C 0.968 177.889 176.870 0.085 0.000 1.046 161 L CA -0.407 54.411 54.840 -0.037 0.000 0.805 161 L CB 1.789 43.701 42.059 -0.245 0.000 1.193 161 L HN 0.759 nan 8.230 nan 0.000 0.426 162 S N 3.796 119.499 115.700 0.006 0.000 2.562 162 S HA 0.421 4.890 4.470 -0.000 0.000 0.281 162 S C -0.249 174.247 174.600 -0.173 0.000 1.333 162 S CA -0.407 57.650 58.200 -0.238 0.000 1.052 162 S CB 0.251 63.368 63.200 -0.137 0.000 0.884 162 S HN 0.376 nan 8.310 nan 0.000 0.506 163 L N 4.153 125.250 121.223 -0.210 0.000 2.334 163 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 163 L C 1.503 178.308 176.870 -0.108 0.000 1.020 163 L CA -0.679 54.083 54.840 -0.130 0.000 0.812 163 L CB 1.187 43.183 42.059 -0.104 0.000 1.264 163 L HN 0.757 nan 8.230 nan 0.000 0.439 164 E N 2.082 122.231 120.200 -0.084 0.000 2.058 164 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 164 E C 1.534 178.103 176.600 -0.052 0.000 0.997 164 E CA 1.439 57.803 56.400 -0.060 0.000 0.801 164 E CB 0.020 29.689 29.700 -0.052 0.000 0.746 164 E HN 0.913 nan 8.360 nan 0.000 0.450 165 G N 0.268 109.035 108.800 -0.054 0.000 3.262 165 G HA2 0.347 4.307 3.960 -0.000 0.000 0.228 165 G HA3 0.347 4.307 3.960 -0.000 0.000 0.228 165 G C 0.393 175.269 174.900 -0.039 0.000 1.197 165 G CA 0.260 45.336 45.100 -0.041 0.000 0.819 165 G HN 0.443 nan 8.290 nan 0.000 0.531 166 G N -1.699 107.067 108.800 -0.057 0.000 2.699 166 G HA2 0.489 4.449 3.960 -0.000 0.000 0.686 166 G HA3 0.489 4.449 3.960 -0.000 0.000 0.686 166 G C 0.483 175.340 174.900 -0.071 0.000 1.301 166 G CA -0.025 45.040 45.100 -0.059 0.000 0.816 166 G HN 2.191 nan 8.290 nan 0.000 0.595 167 G N -0.293 108.463 108.800 -0.073 0.000 2.760 167 G HA2 0.358 4.318 3.960 -0.000 0.000 0.246 167 G HA3 0.358 4.318 3.960 -0.000 0.000 0.246 167 G C -0.451 174.344 174.900 -0.175 0.000 1.359 167 G CA 0.786 45.878 45.100 -0.014 0.000 0.861 167 G HN 2.117 nan 8.290 nan 0.000 0.541 168 H N -1.846 117.272 119.070 0.079 0.000 2.865 168 H HA 0.664 5.220 4.556 -0.000 0.000 0.372 168 H C -1.111 174.334 175.328 0.194 0.000 1.173 168 H CA -0.379 55.737 56.048 0.113 0.000 1.147 168 H CB 1.939 31.756 29.762 0.092 0.000 1.805 168 H HN 0.769 nan 8.280 nan 0.000 0.553 169 Y N 1.761 122.168 120.300 0.179 0.000 2.332 169 Y HA 0.420 4.970 4.550 -0.000 0.000 0.326 169 Y C -1.029 175.007 175.900 0.225 0.000 0.978 169 Y CA -0.963 57.234 58.100 0.162 0.000 1.205 169 Y CB 0.631 39.151 38.460 0.101 0.000 1.131 169 Y HN 0.473 nan 8.280 nan 0.000 0.462 170 R N 4.135 124.631 120.500 -0.007 0.000 2.457 170 R HA 0.584 4.923 4.340 -0.000 0.000 0.284 170 R C -1.149 175.055 176.300 -0.160 0.000 1.024 170 R CA -0.379 55.701 56.100 -0.033 0.000 1.025 170 R CB 1.420 31.731 30.300 0.019 0.000 1.063 170 R HN 0.795 nan 8.270 nan 0.000 0.493 171 C N 1.978 121.216 119.300 -0.105 0.000 2.686 171 C HA 0.378 4.838 4.460 -0.000 0.000 0.318 171 C C -1.480 173.450 174.990 -0.100 0.000 1.160 171 C CA -0.690 58.195 59.018 -0.223 0.000 1.396 171 C CB 1.513 29.005 27.740 -0.414 0.000 1.924 171 C HN 0.700 nan 8.230 nan 0.000 0.471 172 D N 4.231 124.598 120.400 -0.055 0.000 2.329 172 D HA 0.440 5.080 4.640 -0.000 0.000 0.232 172 D C -0.646 175.750 176.300 0.159 0.000 1.088 172 D CA 0.054 54.066 54.000 0.019 0.000 0.835 172 D CB 0.768 41.565 40.800 -0.006 0.000 1.078 172 D HN 0.319 nan 8.370 nan 0.000 0.495 173 F N 1.717 121.555 119.950 -0.186 0.000 2.404 173 F HA 0.352 4.879 4.527 -0.000 0.000 0.345 173 F C 0.912 176.622 175.800 -0.151 0.000 1.110 173 F CA -0.674 57.205 58.000 -0.201 0.000 1.130 173 F CB 1.048 39.895 39.000 -0.256 0.000 1.129 173 F HN -0.096 nan 8.300 nan 0.000 0.500 174 K N 2.499 122.882 120.400 -0.029 0.000 2.579 174 K HA 0.473 4.793 4.320 -0.000 0.000 0.250 174 K C -0.958 175.548 176.600 -0.157 0.000 0.952 174 K CA -0.553 55.697 56.287 -0.061 0.000 0.857 174 K CB 1.923 34.398 32.500 -0.041 0.000 1.123 174 K HN 0.512 nan 8.250 nan 0.000 0.433 175 T N 1.301 115.721 114.554 -0.223 0.000 2.856 175 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 175 T C -0.320 174.118 174.700 -0.437 0.000 1.008 175 T CA -0.570 61.288 62.100 -0.403 0.000 0.997 175 T CB 1.634 70.087 68.868 -0.692 0.000 0.992 175 T HN 0.299 nan 8.240 nan 0.000 0.454 176 T N 3.136 117.470 114.554 -0.367 0.000 2.786 176 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 176 T C -1.063 173.519 174.700 -0.198 0.000 0.992 176 T CA -0.502 61.445 62.100 -0.256 0.000 0.954 176 T CB 0.211 69.012 68.868 -0.112 0.000 0.934 176 T HN 0.403 nan 8.240 nan 0.000 0.440 177 Y N 2.018 122.370 120.300 0.087 0.000 2.330 177 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 177 Y C 0.743 176.785 175.900 0.237 0.000 1.036 177 Y CA -0.948 57.319 58.100 0.278 0.000 1.125 177 Y CB 1.231 39.856 38.460 0.275 0.000 1.194 177 Y HN 0.344 nan 8.280 nan 0.000 0.469 178 K N 2.566 123.271 120.400 0.509 0.000 2.616 178 K HA 0.650 4.969 4.320 -0.000 0.000 0.241 178 K C -0.767 176.022 176.600 0.316 0.000 0.961 178 K CA -0.662 55.832 56.287 0.344 0.000 0.942 178 K CB 1.643 34.254 32.500 0.186 0.000 1.153 178 K HN 0.768 nan 8.250 nan 0.000 0.452 179 A N 2.445 125.393 122.820 0.213 0.000 2.462 179 A HA 0.087 4.407 4.320 -0.000 0.000 0.243 179 A C 0.567 178.130 177.584 -0.036 0.000 1.076 179 A CA 0.033 52.028 52.037 -0.071 0.000 0.773 179 A CB 0.288 18.984 19.000 -0.505 0.000 1.010 179 A HN 0.789 nan 8.150 nan 0.000 0.493 180 K N 0.327 120.688 120.400 -0.065 0.000 2.487 180 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 180 K C 0.394 176.955 176.600 -0.065 0.000 1.027 180 K CA 0.944 57.200 56.287 -0.051 0.000 1.054 180 K CB -0.043 32.425 32.500 -0.054 0.000 0.824 180 K HN 0.792 nan 8.250 nan 0.000 0.510 181 K N -1.420 118.919 120.400 -0.101 0.000 2.439 181 K HA 0.339 4.659 4.320 -0.000 0.000 0.260 181 K C -0.705 175.830 176.600 -0.109 0.000 1.032 181 K CA -0.975 55.258 56.287 -0.090 0.000 0.882 181 K CB 1.514 33.961 32.500 -0.088 0.000 1.420 181 K HN -0.332 nan 8.250 nan 0.000 0.455 182 V N 2.205 122.071 119.914 -0.081 0.000 2.479 182 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 182 V C 0.150 176.177 176.094 -0.112 0.000 1.031 182 V CA -0.204 62.050 62.300 -0.077 0.000 1.038 182 V CB 0.261 32.056 31.823 -0.047 0.000 0.981 182 V HN 0.575 nan 8.190 nan 0.000 0.478 183 V N 2.521 122.348 119.914 -0.146 0.000 3.074 183 V HA 0.588 4.707 4.120 -0.000 0.000 0.314 183 V C -0.314 175.716 176.094 -0.107 0.000 1.117 183 V CA -1.128 61.062 62.300 -0.182 0.000 1.014 183 V CB 1.802 33.400 31.823 -0.374 0.000 1.057 183 V HN 0.751 nan 8.190 nan 0.000 0.438 184 Q N 1.073 120.817 119.800 -0.094 0.000 2.337 184 Q HA 0.440 4.779 4.340 -0.000 0.000 0.270 184 Q C -1.079 174.915 176.000 -0.010 0.000 1.002 184 Q CA -0.237 55.538 55.803 -0.046 0.000 0.888 184 Q CB 0.883 29.591 28.738 -0.049 0.000 1.222 184 Q HN 0.745 nan 8.270 nan 0.000 0.400 185 L N 6.902 128.137 121.223 0.019 0.000 2.292 185 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 185 L C -1.897 174.980 176.870 0.011 0.000 1.065 185 L CA -2.025 52.841 54.840 0.043 0.000 0.806 185 L CB 0.964 43.042 42.059 0.032 0.000 1.175 185 L HN 0.623 nan 8.230 nan 0.000 0.431 186 P HA 0.229 nan 4.420 nan 0.000 0.279 186 P C -1.137 176.196 177.300 0.054 0.000 1.252 186 P CA -0.630 62.470 63.100 0.000 0.000 0.811 186 P CB 1.075 32.760 31.700 -0.025 0.000 1.035 187 D N -0.195 120.247 120.400 0.071 0.000 2.377 187 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 187 D C -0.078 176.337 176.300 0.192 0.000 1.196 187 D CA 0.018 54.087 54.000 0.116 0.000 0.962 187 D CB 0.008 40.865 40.800 0.096 0.000 1.127 187 D HN 0.335 nan 8.370 nan 0.000 0.471 188 Y N 2.036 122.354 120.300 0.031 0.000 2.805 188 Y HA -0.053 4.497 4.550 -0.000 0.000 0.331 188 Y C 0.801 176.603 175.900 -0.162 0.000 1.241 188 Y CA 0.921 58.977 58.100 -0.073 0.000 1.546 188 Y CB -0.090 38.303 38.460 -0.111 0.000 1.248 188 Y HN 0.343 nan 8.280 nan 0.000 0.559 189 H N 3.685 122.340 119.070 -0.692 0.000 2.928 189 H HA 0.505 5.061 4.556 -0.000 0.000 0.285 189 H C -1.970 172.691 175.328 -1.111 0.000 1.438 189 H CA -1.318 54.280 56.048 -0.749 0.000 1.176 189 H CB 0.879 30.474 29.762 -0.278 0.000 1.864 189 H HN 0.474 nan 8.280 nan 0.000 0.567 190 F N -0.415 119.347 119.950 -0.314 0.000 2.576 190 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 190 F C -0.494 175.023 175.800 -0.472 0.000 1.078 190 F CA -1.067 56.643 58.000 -0.483 0.000 0.921 190 F CB 2.525 41.132 39.000 -0.654 0.000 1.232 190 F HN 0.262 nan 8.300 nan 0.000 0.459 191 V N 1.840 121.663 119.914 -0.152 0.000 2.443 191 V HA 0.298 4.418 4.120 -0.000 0.000 0.293 191 V C -1.001 174.991 176.094 -0.169 0.000 1.021 191 V CA -0.862 61.308 62.300 -0.217 0.000 0.848 191 V CB 1.573 33.235 31.823 -0.269 0.000 0.998 191 V HN 0.602 nan 8.190 nan 0.000 0.424 192 D N 3.645 123.997 120.400 -0.080 0.000 2.351 192 D HA 0.339 4.979 4.640 -0.000 0.000 0.251 192 D C -0.107 176.099 176.300 -0.158 0.000 1.137 192 D CA 0.246 54.242 54.000 -0.006 0.000 0.879 192 D CB 0.572 41.427 40.800 0.090 0.000 1.181 192 D HN 0.489 nan 8.370 nan 0.000 0.448 193 H N 1.157 120.266 119.070 0.065 0.000 2.679 193 H HA 0.359 4.915 4.556 -0.000 0.000 0.367 193 H C -0.697 174.736 175.328 0.176 0.000 1.162 193 H CA -0.444 55.661 56.048 0.094 0.000 1.181 193 H CB 1.973 31.750 29.762 0.026 0.000 1.693 193 H HN 0.383 nan 8.280 nan 0.000 0.538 194 H N 1.770 120.976 119.070 0.227 0.000 3.239 194 H HA 0.289 4.845 4.556 -0.001 0.000 0.320 194 H C -1.448 174.017 175.328 0.228 0.000 1.074 194 H CA -0.436 55.725 56.048 0.188 0.000 1.553 194 H CB 0.261 30.099 29.762 0.126 0.000 1.752 194 H HN 0.569 nan 8.280 nan 0.000 0.513 195 I N 3.709 124.451 120.570 0.286 0.000 2.392 195 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 195 I C -0.818 175.399 176.117 0.165 0.000 0.985 195 I CA -0.270 61.155 61.300 0.208 0.000 1.221 195 I CB 0.763 38.900 38.000 0.229 0.000 1.366 195 I HN 0.622 nan 8.210 nan 0.000 0.467 196 E N 7.110 127.390 120.200 0.133 0.000 2.290 196 E HA 0.398 4.747 4.350 -0.000 0.000 0.274 196 E C -1.199 175.507 176.600 0.177 0.000 0.889 196 E CA -0.639 55.825 56.400 0.106 0.000 0.760 196 E CB 2.552 32.212 29.700 -0.066 0.000 1.206 196 E HN 0.509 nan 8.360 nan 0.000 0.419 197 I N 3.887 124.573 120.570 0.194 0.000 2.379 197 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 197 I C 1.320 177.511 176.117 0.123 0.000 1.063 197 I CA -0.045 61.369 61.300 0.191 0.000 1.351 197 I CB 0.507 38.635 38.000 0.214 0.000 1.410 197 I HN 0.381 nan 8.210 nan 0.000 0.505 198 K N 3.778 124.227 120.400 0.081 0.000 2.211 198 K HA 0.099 4.418 4.320 -0.000 0.000 0.201 198 K C 0.480 177.077 176.600 -0.005 0.000 1.052 198 K CA 0.582 56.852 56.287 -0.027 0.000 0.973 198 K CB 0.273 32.652 32.500 -0.201 0.000 0.766 198 K HN 0.758 nan 8.250 nan 0.000 0.466 199 S N 0.028 115.744 115.700 0.027 0.000 2.550 199 S HA 0.552 5.021 4.470 -0.000 0.000 0.270 199 S C -1.069 173.514 174.600 -0.028 0.000 1.145 199 S CA -1.015 57.155 58.200 -0.050 0.000 0.852 199 S CB 1.664 64.816 63.200 -0.079 0.000 1.119 199 S HN 0.454 nan 8.310 nan 0.000 0.465 200 H N -1.493 117.447 119.070 -0.216 0.000 3.037 200 H HA 0.689 5.245 4.556 -0.001 0.000 0.336 200 H C -1.517 173.601 175.328 -0.350 0.000 1.323 200 H CA -0.848 54.992 56.048 -0.347 0.000 1.159 200 H CB 0.250 29.636 29.762 -0.626 0.000 1.882 200 H HN 0.623 nan 8.280 nan 0.000 0.535 201 D N 0.662 120.916 120.400 -0.244 0.000 2.433 201 D HA 0.236 4.876 4.640 -0.000 0.000 0.255 201 D C 1.553 177.742 176.300 -0.185 0.000 1.226 201 D CA -0.120 53.749 54.000 -0.218 0.000 1.015 201 D CB 0.350 41.072 40.800 -0.130 0.000 1.091 201 D HN 0.870 nan 8.370 nan 0.000 0.527 202 K N 0.190 120.512 120.400 -0.130 0.000 2.034 202 K HA -0.184 4.135 4.320 -0.000 0.000 0.214 202 K C 1.253 177.841 176.600 -0.021 0.000 1.051 202 K CA 2.408 58.651 56.287 -0.073 0.000 0.931 202 K CB -1.399 31.073 32.500 -0.048 0.000 0.715 202 K HN 0.832 nan 8.250 nan 0.000 0.446 203 D N -3.250 117.150 120.400 -0.001 0.000 2.388 203 D HA 0.107 4.746 4.640 -0.000 0.000 0.221 203 D C -0.380 176.021 176.300 0.168 0.000 1.133 203 D CA -0.552 53.497 54.000 0.082 0.000 0.831 203 D CB -0.487 40.331 40.800 0.031 0.000 0.962 203 D HN 0.535 nan 8.370 nan 0.000 0.502 204 Y N -0.301 119.954 120.300 -0.075 0.000 4.177 204 Y HA -0.317 4.233 4.550 -0.001 0.000 0.227 204 Y C 1.732 177.547 175.900 -0.141 0.000 1.154 204 Y CA 0.569 58.550 58.100 -0.199 0.000 1.887 204 Y CB -2.629 35.630 38.460 -0.335 0.000 1.594 204 Y HN 0.034 nan 8.280 nan 0.000 0.668 205 S N -0.400 115.316 115.700 0.027 0.000 2.399 205 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 205 S C 0.740 175.347 174.600 0.011 0.000 1.022 205 S CA 1.152 59.376 58.200 0.038 0.000 0.983 205 S CB -0.027 63.186 63.200 0.022 0.000 0.803 205 S HN 0.458 nan 8.310 nan 0.000 0.480 206 N N 0.886 119.559 118.700 -0.045 0.000 2.399 206 N HA 0.467 5.207 4.740 -0.000 0.000 0.284 206 N C -1.544 173.901 175.510 -0.108 0.000 1.025 206 N CA -0.124 52.890 53.050 -0.060 0.000 0.885 206 N CB 2.399 40.855 38.487 -0.052 0.000 1.339 206 N HN -0.096 nan 8.380 nan 0.000 0.487 207 V N 2.133 121.980 119.914 -0.112 0.000 2.638 207 V HA 0.341 4.460 4.120 -0.000 0.000 0.306 207 V C -0.153 175.918 176.094 -0.037 0.000 1.052 207 V CA -0.980 61.245 62.300 -0.125 0.000 0.885 207 V CB 2.393 34.013 31.823 -0.339 0.000 0.999 207 V HN 0.622 nan 8.190 nan 0.000 0.424 208 N N 4.027 122.737 118.700 0.018 0.000 2.437 208 N HA 0.494 5.234 4.740 -0.000 0.000 0.259 208 N C -1.574 174.043 175.510 0.179 0.000 0.983 208 N CA -0.415 52.683 53.050 0.080 0.000 0.937 208 N CB 1.693 40.239 38.487 0.098 0.000 1.122 208 N HN 0.544 nan 8.380 nan 0.000 0.499 209 L N 4.556 125.884 121.223 0.175 0.000 2.362 209 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 209 L C -1.093 175.899 176.870 0.204 0.000 0.998 209 L CA -0.560 54.423 54.840 0.238 0.000 0.820 209 L CB 1.464 43.655 42.059 0.220 0.000 1.270 209 L HN 0.580 nan 8.230 nan 0.000 0.415 210 H N 3.546 122.674 119.070 0.097 0.000 2.622 210 H HA 0.508 5.064 4.556 -0.000 0.000 0.363 210 H C -1.289 174.110 175.328 0.119 0.000 1.151 210 H CA -0.802 55.296 56.048 0.085 0.000 1.184 210 H CB 2.672 32.498 29.762 0.107 0.000 1.643 210 H HN 0.559 nan 8.280 nan 0.000 0.531 211 E N 1.946 122.256 120.200 0.183 0.000 2.290 211 E HA 0.215 4.565 4.350 -0.000 0.000 0.274 211 E C -1.460 175.228 176.600 0.147 0.000 0.889 211 E CA -0.614 55.908 56.400 0.204 0.000 0.760 211 E CB 1.953 31.753 29.700 0.166 0.000 1.206 211 E HN 0.679 nan 8.360 nan 0.000 0.419 212 H N 1.111 120.260 119.070 0.132 0.000 2.489 212 H HA 0.676 5.232 4.556 -0.000 0.000 0.343 212 H C -0.915 174.483 175.328 0.116 0.000 1.086 212 H CA -0.782 55.342 56.048 0.126 0.000 1.198 212 H CB 1.995 31.835 29.762 0.131 0.000 1.490 212 H HN 0.522 nan 8.280 nan 0.000 0.504 213 A N 3.262 126.165 122.820 0.139 0.000 2.455 213 A HA 0.508 4.827 4.320 -0.000 0.000 0.300 213 A C -0.915 176.654 177.584 -0.025 0.000 1.040 213 A CA -0.733 51.294 52.037 -0.017 0.000 0.697 213 A CB 2.110 21.030 19.000 -0.133 0.000 1.265 213 A HN 0.770 nan 8.150 nan 0.000 0.407 214 E N 0.643 120.799 120.200 -0.073 0.000 2.290 214 E HA 0.565 4.914 4.350 -0.000 0.000 0.274 214 E C -0.553 175.981 176.600 -0.110 0.000 0.889 214 E CA -0.782 55.588 56.400 -0.050 0.000 0.760 214 E CB 2.371 32.092 29.700 0.034 0.000 1.206 214 E HN 0.929 nan 8.360 nan 0.000 0.419 215 A N 3.295 125.963 122.820 -0.253 0.000 2.316 215 A HA 0.551 4.871 4.320 -0.000 0.000 0.284 215 A C -0.535 177.000 177.584 -0.082 0.000 1.115 215 A CA -0.328 51.486 52.037 -0.372 0.000 0.812 215 A CB 0.410 18.761 19.000 -1.082 0.000 1.064 215 A HN 0.733 nan 8.150 nan 0.000 0.489 216 H N -0.637 118.436 119.070 0.004 0.000 3.016 216 H HA 0.760 5.316 4.556 -0.000 0.000 0.362 216 H C -0.841 174.644 175.328 0.262 0.000 1.233 216 H CA -0.174 55.932 56.048 0.097 0.000 1.124 216 H CB 1.190 30.998 29.762 0.076 0.000 1.850 216 H HN 0.755 nan 8.280 nan 0.000 0.549 217 S N 0.000 115.912 115.700 0.353 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.408 58.200 0.347 0.000 1.107 217 S CB 0.000 63.315 63.200 0.192 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517