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 3gcd_1_D DATA FIRST_RESID 4 DATA SEQUENCE KILHNQNVNS WGPITVTPTT DGGETRFDGQ IIVQMENDPV VAKAAANLAG DATA SEQUENCE KHAESSVVVQ LDSDGNYRVV YGDPSKLDGK LRWQLVGHGR DHSETNNTRL DATA SEQUENCE SGYSADELAV KLAKFQQSFN QAENINNKPD HISIVGCSLV SDDKQKGFGH DATA SEQUENCE QFINAMDANG LRVDVSVRSS ELAVDEAGRK HTKDANGDWV QKAENNKVSL DATA SEQUENCE SW 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.503 176.600 -0.162 0.000 0.988 4 K CA 0.000 56.111 56.287 -0.293 0.000 0.838 4 K CB 0.000 32.362 32.500 -0.230 0.000 1.064 5 I N 2.399 122.903 120.570 -0.110 0.000 2.906 5 I HA 0.044 4.226 4.170 0.020 0.000 0.301 5 I C -0.105 175.973 176.117 -0.064 0.000 1.221 5 I CA -0.135 61.119 61.300 -0.077 0.000 1.435 5 I CB 0.156 38.118 38.000 -0.064 0.000 1.345 5 I HN -0.018 nan 8.210 nan 0.000 0.558 6 L N 7.900 129.091 121.223 -0.053 0.000 2.278 6 L HA 0.323 4.675 4.340 0.020 0.000 0.287 6 L C -0.409 176.472 176.870 0.018 0.000 1.072 6 L CA 0.152 54.967 54.840 -0.041 0.000 0.819 6 L CB 0.145 42.167 42.059 -0.062 0.000 1.176 6 L HN 0.714 nan 8.230 nan 0.000 0.435 7 H N 4.717 123.702 119.070 -0.141 0.000 2.953 7 H HA 0.336 4.904 4.556 0.020 0.000 0.290 7 H C -0.418 174.826 175.328 -0.140 0.000 1.113 7 H CA -0.485 55.482 56.048 -0.135 0.000 1.454 7 H CB 0.700 30.344 29.762 -0.198 0.000 1.525 7 H HN 0.815 nan 8.280 nan 0.000 0.505 8 N N 2.872 121.660 118.700 0.145 0.000 2.170 8 N HA 0.035 4.787 4.740 0.020 0.000 0.222 8 N C -0.424 175.357 175.510 0.452 0.000 1.218 8 N CA -0.360 52.855 53.050 0.276 0.000 0.889 8 N CB 0.548 39.121 38.487 0.142 0.000 1.083 8 N HN 0.515 nan 8.380 nan 0.000 0.520 9 Q N 0.455 120.530 119.800 0.460 0.000 2.227 9 Q HA 0.264 4.616 4.340 0.020 0.000 0.245 9 Q C -0.526 175.724 176.000 0.416 0.000 0.926 9 Q CA -0.902 55.121 55.803 0.368 0.000 0.895 9 Q CB 0.791 29.700 28.738 0.285 0.000 1.230 9 Q HN 0.232 nan 8.270 nan 0.000 0.450 10 N N 0.761 119.576 118.700 0.191 0.000 2.586 10 N HA -0.186 4.566 4.740 0.020 0.000 0.282 10 N C 0.092 175.557 175.510 -0.076 0.000 1.171 10 N CA 0.523 53.626 53.050 0.089 0.000 0.733 10 N CB -0.737 37.844 38.487 0.156 0.000 0.910 10 N HN 0.559 nan 8.380 nan 0.000 0.548 11 V N 1.873 121.492 119.914 -0.491 0.000 2.794 11 V HA -0.220 3.912 4.120 0.020 0.000 0.260 11 V C 1.763 177.563 176.094 -0.490 0.000 1.103 11 V CA 2.267 63.902 62.300 -1.110 0.000 1.125 11 V CB -0.402 30.850 31.823 -0.952 0.000 0.702 11 V HN 0.659 nan 8.190 nan 0.000 0.494 12 N N 0.249 118.838 118.700 -0.184 0.000 2.463 12 N HA -0.024 4.729 4.740 0.020 0.000 0.181 12 N C 1.675 177.228 175.510 0.072 0.000 1.078 12 N CA 1.246 54.265 53.050 -0.051 0.000 0.902 12 N CB 0.177 38.642 38.487 -0.037 0.000 0.970 12 N HN 0.747 nan 8.380 nan 0.000 0.451 13 S N -1.444 114.370 115.700 0.189 0.000 2.577 13 S HA 0.139 4.621 4.470 0.020 0.000 0.219 13 S C 0.158 175.025 174.600 0.445 0.000 0.962 13 S CA -0.665 57.716 58.200 0.302 0.000 0.921 13 S CB -0.089 63.323 63.200 0.352 0.000 0.789 13 S HN 0.101 nan 8.310 nan 0.000 0.497 14 W N 2.315 123.636 121.300 0.035 0.000 2.237 14 W HA 0.710 5.383 4.660 0.022 0.000 0.335 14 W C 1.058 177.582 176.519 0.008 0.000 1.230 14 W CA -0.973 56.361 57.345 -0.018 0.000 1.253 14 W CB 0.027 29.428 29.460 -0.098 0.000 1.129 14 W HN 0.208 nan 8.180 nan 0.000 0.590 15 G N 2.779 111.691 108.800 0.186 0.000 2.572 15 G HA2 0.516 4.488 3.960 0.020 0.000 0.261 15 G HA3 0.516 4.488 3.960 0.020 0.000 0.261 15 G C -2.327 172.646 174.900 0.121 0.000 1.197 15 G CA -0.942 44.226 45.100 0.114 0.000 0.870 15 G HN 0.211 nan 8.290 nan 0.000 0.548 16 P HA 0.527 nan 4.420 nan 0.000 0.284 16 P C -0.411 176.925 177.300 0.060 0.000 1.292 16 P CA -0.553 62.595 63.100 0.081 0.000 0.800 16 P CB 1.455 33.194 31.700 0.066 0.000 1.188 17 I N -4.162 116.444 120.570 0.060 0.000 2.892 17 I HA 0.654 4.836 4.170 0.020 0.000 0.306 17 I C -0.945 175.196 176.117 0.039 0.000 1.078 17 I CA -0.727 60.594 61.300 0.035 0.000 1.032 17 I CB 2.311 40.325 38.000 0.023 0.000 1.229 17 I HN 0.029 nan 8.210 nan 0.000 0.435 18 T N 3.515 118.075 114.554 0.010 0.000 2.815 18 T HA 0.502 4.864 4.350 0.020 0.000 0.289 18 T C -0.400 174.278 174.700 -0.038 0.000 1.000 18 T CA -0.459 61.649 62.100 0.014 0.000 0.958 18 T CB 1.554 70.429 68.868 0.013 0.000 0.944 18 T HN 0.412 nan 8.240 nan 0.000 0.442 19 V N 3.843 123.720 119.914 -0.062 0.000 2.407 19 V HA 0.351 4.483 4.120 0.020 0.000 0.278 19 V C 0.508 176.552 176.094 -0.084 0.000 1.037 19 V CA -0.561 61.616 62.300 -0.205 0.000 0.900 19 V CB 1.460 32.850 31.823 -0.722 0.000 0.983 19 V HN 0.966 nan 8.190 nan 0.000 0.459 20 T N 7.168 121.674 114.554 -0.081 0.000 3.016 20 T HA 0.289 4.651 4.350 0.020 0.000 0.335 20 T C -2.429 172.257 174.700 -0.023 0.000 1.176 20 T CA -1.084 60.998 62.100 -0.030 0.000 0.987 20 T CB 0.547 69.399 68.868 -0.028 0.000 1.073 20 T HN 0.446 nan 8.240 nan 0.000 0.547 21 P HA 0.083 nan 4.420 nan 0.000 0.256 21 P C 0.179 177.487 177.300 0.014 0.000 1.173 21 P CA 0.194 63.316 63.100 0.036 0.000 0.768 21 P CB 0.137 31.887 31.700 0.084 0.000 0.758 22 T N -0.775 113.777 114.554 -0.002 0.000 2.912 22 T HA 0.627 4.989 4.350 0.020 0.000 0.288 22 T C -0.008 174.675 174.700 -0.029 0.000 1.030 22 T CA -0.664 61.426 62.100 -0.015 0.000 1.020 22 T CB 1.254 70.107 68.868 -0.025 0.000 1.056 22 T HN 0.268 nan 8.240 nan 0.000 0.480 23 T N -0.652 113.885 114.554 -0.028 0.000 3.444 23 T HA 0.508 4.870 4.350 0.020 0.000 0.265 23 T C -0.323 174.352 174.700 -0.042 0.000 1.537 23 T CA -0.377 61.702 62.100 -0.036 0.000 1.530 23 T CB -0.914 67.945 68.868 -0.014 0.000 0.958 23 T HN 0.897 nan 8.240 nan 0.000 0.684 24 D N -1.288 119.074 120.400 -0.062 0.000 2.936 24 D HA 0.146 4.798 4.640 0.020 0.000 0.297 24 D C 1.277 177.537 176.300 -0.067 0.000 1.677 24 D CA -0.574 53.397 54.000 -0.049 0.000 0.821 24 D CB -0.468 40.316 40.800 -0.026 0.000 1.358 24 D HN 0.361 nan 8.370 nan 0.000 0.448 25 G N 0.070 108.785 108.800 -0.142 0.000 3.327 25 G HA2 0.447 4.419 3.960 0.020 0.000 0.240 25 G HA3 0.447 4.419 3.960 0.020 0.000 0.240 25 G C 1.169 175.981 174.900 -0.147 0.000 1.222 25 G CA 0.128 45.116 45.100 -0.186 0.000 0.871 25 G HN 0.724 nan 8.290 nan 0.000 0.525 26 G N 0.703 109.457 108.800 -0.076 0.000 2.596 26 G HA2 -0.272 3.700 3.960 0.020 0.000 0.295 26 G HA3 -0.272 3.700 3.960 0.020 0.000 0.295 26 G C -0.143 174.760 174.900 0.004 0.000 1.240 26 G CA 0.398 45.489 45.100 -0.015 0.000 0.985 26 G HN 0.651 nan 8.290 nan 0.000 0.555 27 E N -0.726 119.520 120.200 0.076 0.000 2.266 27 E HA 0.599 4.962 4.350 0.020 0.000 0.268 27 E C -0.459 176.265 176.600 0.207 0.000 0.879 27 E CA -0.401 56.074 56.400 0.125 0.000 0.762 27 E CB 2.164 31.905 29.700 0.068 0.000 1.199 27 E HN 0.493 nan 8.360 nan 0.000 0.422 28 T N 0.328 115.045 114.554 0.270 0.000 2.925 28 T HA 0.197 4.559 4.350 0.020 0.000 0.285 28 T C 0.751 175.472 174.700 0.035 0.000 1.021 28 T CA -0.546 61.657 62.100 0.171 0.000 1.042 28 T CB 1.166 70.040 68.868 0.011 0.000 1.037 28 T HN 0.591 nan 8.240 nan 0.000 0.481 29 R N 1.735 122.171 120.500 -0.106 0.000 2.280 29 R HA 0.103 4.455 4.340 0.020 0.000 0.207 29 R C -0.550 175.447 176.300 -0.504 0.000 1.043 29 R CA 0.798 56.676 56.100 -0.370 0.000 1.006 29 R CB -0.047 29.890 30.300 -0.605 0.000 0.885 29 R HN 0.519 nan 8.270 nan 0.000 0.467 30 F N 0.113 120.052 119.950 -0.018 0.000 2.480 30 F HA 0.253 4.792 4.527 0.019 0.000 0.329 30 F C 0.342 176.158 175.800 0.025 0.000 1.091 30 F CA -1.178 56.824 58.000 0.003 0.000 0.972 30 F CB 1.491 40.492 39.000 0.001 0.000 1.150 30 F HN -0.151 nan 8.300 nan 0.000 0.467 31 D N 2.487 123.014 120.400 0.212 0.000 2.663 31 D HA 0.338 4.990 4.640 0.020 0.000 0.243 31 D C 0.546 176.944 176.300 0.163 0.000 1.218 31 D CA 0.391 54.483 54.000 0.152 0.000 0.846 31 D CB 0.012 40.877 40.800 0.109 0.000 1.014 31 D HN 0.798 nan 8.370 nan 0.000 0.476 32 G N 1.364 110.279 108.800 0.191 0.000 2.379 32 G HA2 0.135 4.107 3.960 0.020 0.000 0.609 32 G HA3 0.135 4.107 3.960 0.020 0.000 0.609 32 G C -1.225 173.755 174.900 0.133 0.000 1.484 32 G CA -1.032 44.162 45.100 0.158 0.000 0.921 32 G HN 0.220 nan 8.290 nan 0.000 0.658 33 Q N -0.242 119.621 119.800 0.104 0.000 2.565 33 Q HA 0.835 5.187 4.340 0.020 0.000 0.294 33 Q C -1.319 174.746 176.000 0.109 0.000 1.005 33 Q CA -1.303 54.535 55.803 0.058 0.000 0.771 33 Q CB 2.394 31.094 28.738 -0.064 0.000 1.486 33 Q HN 0.728 nan 8.270 nan 0.000 0.422 34 I N 2.041 122.678 120.570 0.112 0.000 2.439 34 I HA 0.330 4.513 4.170 0.020 0.000 0.285 34 I C -0.757 175.311 176.117 -0.080 0.000 1.021 34 I CA -1.127 60.171 61.300 -0.003 0.000 1.091 34 I CB 1.802 39.710 38.000 -0.152 0.000 1.242 34 I HN 0.590 nan 8.210 nan 0.000 0.439 35 I N 7.177 127.707 120.570 -0.067 0.000 2.322 35 I HA 0.164 4.346 4.170 0.020 0.000 0.292 35 I C 0.215 176.238 176.117 -0.156 0.000 1.060 35 I CA -0.448 60.801 61.300 -0.084 0.000 1.309 35 I CB 0.923 38.894 38.000 -0.048 0.000 1.415 35 I HN 0.153 nan 8.210 nan 0.000 0.492 36 V N 6.924 126.709 119.914 -0.215 0.000 2.320 36 V HA 0.192 4.324 4.120 0.020 0.000 0.265 36 V C 0.577 176.573 176.094 -0.163 0.000 1.048 36 V CA -0.693 61.429 62.300 -0.296 0.000 0.865 36 V CB 0.788 32.333 31.823 -0.462 0.000 1.043 36 V HN 0.716 nan 8.190 nan 0.000 0.474 37 Q N 4.520 124.270 119.800 -0.083 0.000 2.286 37 Q HA 0.187 4.539 4.340 0.020 0.000 0.265 37 Q C 0.580 176.661 176.000 0.135 0.000 1.080 37 Q CA -0.303 55.514 55.803 0.024 0.000 0.906 37 Q CB 0.783 29.588 28.738 0.111 0.000 1.227 37 Q HN 0.657 nan 8.270 nan 0.000 0.409 38 M N 2.546 122.189 119.600 0.072 0.000 2.495 38 M HA 0.114 4.606 4.480 0.020 0.000 0.237 38 M C -0.241 176.180 176.300 0.202 0.000 1.131 38 M CA 0.760 56.165 55.300 0.175 0.000 1.032 38 M CB -0.635 32.041 32.600 0.127 0.000 1.513 38 M HN 0.618 nan 8.290 nan 0.000 0.488 39 E N -0.941 119.195 120.200 -0.106 0.000 2.423 39 E HA 0.256 4.618 4.350 0.020 0.000 0.280 39 E C -1.067 174.824 176.600 -1.181 0.000 1.030 39 E CA -0.743 55.316 56.400 -0.569 0.000 0.812 39 E CB 0.686 30.218 29.700 -0.279 0.000 1.313 39 E HN -0.073 nan 8.360 nan 0.000 0.456 40 N N 1.570 119.332 118.700 -1.565 0.000 3.188 40 N HA 0.113 4.866 4.740 0.020 0.000 0.279 40 N C -1.568 173.616 175.510 -0.544 0.000 1.213 40 N CA -0.124 52.111 53.050 -1.359 0.000 1.138 40 N CB 0.385 37.749 38.487 -1.871 0.000 1.417 40 N HN 0.537 nan 8.380 nan 0.000 0.526 41 D N 1.490 121.670 120.400 -0.366 0.000 2.498 41 D HA 0.302 4.954 4.640 0.020 0.000 0.247 41 D C -1.988 174.236 176.300 -0.125 0.000 1.070 41 D CA -2.089 51.817 54.000 -0.158 0.000 0.842 41 D CB 2.526 43.306 40.800 -0.033 0.000 1.361 41 D HN 0.107 nan 8.370 nan 0.000 0.484 42 P HA -0.129 nan 4.420 nan 0.000 0.215 42 P C 1.686 178.949 177.300 -0.061 0.000 1.157 42 P CA 0.708 63.772 63.100 -0.059 0.000 0.868 42 P CB 0.333 32.009 31.700 -0.039 0.000 0.788 43 V N -0.308 119.581 119.914 -0.042 0.000 2.255 43 V HA -0.232 3.900 4.120 0.020 0.000 0.247 43 V C 2.507 178.527 176.094 -0.122 0.000 1.051 43 V CA 1.942 64.207 62.300 -0.058 0.000 1.018 43 V CB -1.496 30.328 31.823 0.002 0.000 0.641 43 V HN -0.042 nan 8.190 nan 0.000 0.445 44 V N 0.383 120.187 119.914 -0.182 0.000 2.287 44 V HA -0.313 3.819 4.120 0.020 0.000 0.248 44 V C 2.763 178.770 176.094 -0.146 0.000 1.053 44 V CA 2.286 64.450 62.300 -0.227 0.000 1.027 44 V CB -1.266 30.390 31.823 -0.279 0.000 0.646 44 V HN 0.578 nan 8.190 nan 0.000 0.447 45 A N -0.561 122.185 122.820 -0.123 0.000 1.908 45 A HA -0.258 4.074 4.320 0.020 0.000 0.218 45 A C 2.308 179.851 177.584 -0.068 0.000 1.181 45 A CA 2.147 54.137 52.037 -0.079 0.000 0.627 45 A CB -0.441 18.521 19.000 -0.062 0.000 0.818 45 A HN 0.560 nan 8.150 nan 0.000 0.445 46 K N -0.494 119.862 120.400 -0.073 0.000 2.001 46 K HA -0.011 4.321 4.320 0.020 0.000 0.208 46 K C 2.416 178.970 176.600 -0.076 0.000 1.048 46 K CA 0.995 57.240 56.287 -0.069 0.000 0.932 46 K CB -0.405 32.055 32.500 -0.067 0.000 0.715 46 K HN 0.415 nan 8.250 nan 0.000 0.437 47 A N 1.803 124.571 122.820 -0.086 0.000 1.881 47 A HA -0.294 4.038 4.320 0.020 0.000 0.219 47 A C 2.411 179.951 177.584 -0.073 0.000 1.215 47 A CA 2.547 54.535 52.037 -0.083 0.000 0.648 47 A CB -1.122 17.816 19.000 -0.102 0.000 0.832 47 A HN 0.405 nan 8.150 nan 0.000 0.455 48 A N -0.715 122.058 122.820 -0.078 0.000 1.933 48 A HA 0.156 4.488 4.320 0.020 0.000 0.218 48 A C 2.506 180.045 177.584 -0.075 0.000 1.175 48 A CA 2.272 54.268 52.037 -0.068 0.000 0.628 48 A CB -1.020 17.943 19.000 -0.061 0.000 0.814 48 A HN 1.204 nan 8.150 nan 0.000 0.444 49 A N 0.691 123.463 122.820 -0.081 0.000 1.858 49 A HA -0.215 4.118 4.320 0.020 0.000 0.216 49 A C 1.927 179.436 177.584 -0.126 0.000 1.190 49 A CA 1.793 53.763 52.037 -0.112 0.000 0.617 49 A CB -0.693 18.253 19.000 -0.090 0.000 0.827 49 A HN 0.563 nan 8.150 nan 0.000 0.443 50 N N 0.454 119.101 118.700 -0.087 0.000 2.069 50 N HA -0.140 4.612 4.740 0.020 0.000 0.191 50 N C 1.691 177.175 175.510 -0.044 0.000 1.031 50 N CA 1.486 54.496 53.050 -0.067 0.000 0.852 50 N CB -0.702 37.753 38.487 -0.053 0.000 1.018 50 N HN 0.501 nan 8.380 nan 0.000 0.423 51 L N 0.736 121.937 121.223 -0.036 0.000 2.043 51 L HA -0.208 4.144 4.340 0.020 0.000 0.212 51 L C 2.377 179.249 176.870 0.004 0.000 1.075 51 L CA 1.475 56.312 54.840 -0.005 0.000 0.752 51 L CB -0.492 41.558 42.059 -0.015 0.000 0.891 51 L HN 0.178 nan 8.230 nan 0.000 0.432 52 A N -0.122 122.665 122.820 -0.055 0.000 1.929 52 A HA -0.039 4.294 4.320 0.020 0.000 0.216 52 A C 2.402 179.946 177.584 -0.066 0.000 1.176 52 A CA 1.318 53.314 52.037 -0.069 0.000 0.628 52 A CB -1.078 17.804 19.000 -0.197 0.000 0.816 52 A HN 0.437 nan 8.150 nan 0.000 0.444 53 G N 0.121 108.851 108.800 -0.117 0.000 2.476 53 G HA2 -0.342 3.630 3.960 0.020 0.000 0.218 53 G HA3 -0.342 3.630 3.960 0.020 0.000 0.218 53 G C 1.613 176.512 174.900 -0.001 0.000 1.164 53 G CA 1.342 46.393 45.100 -0.082 0.000 0.768 53 G HN 0.593 nan 8.290 nan 0.000 0.560 54 K N -0.120 120.306 120.400 0.043 0.000 2.107 54 K HA -0.204 4.128 4.320 0.020 0.000 0.211 54 K C 0.725 177.287 176.600 -0.063 0.000 1.049 54 K CA 1.548 57.867 56.287 0.054 0.000 0.927 54 K CB -0.210 32.425 32.500 0.225 0.000 0.714 54 K HN 0.533 nan 8.250 nan 0.000 0.452 55 H N -1.648 117.445 119.070 0.039 0.000 2.674 55 H HA 0.244 4.811 4.556 0.020 0.000 0.235 55 H C 0.535 175.919 175.328 0.093 0.000 1.330 55 H CA 0.163 56.252 56.048 0.068 0.000 1.052 55 H CB 1.053 30.865 29.762 0.083 0.000 1.954 55 H HN 0.260 nan 8.280 nan 0.000 0.566 56 A N 0.779 123.695 122.820 0.160 0.000 2.148 56 A HA -0.248 4.084 4.320 0.020 0.000 0.222 56 A C 2.057 179.808 177.584 0.277 0.000 1.161 56 A CA 1.540 53.714 52.037 0.228 0.000 0.662 56 A CB -0.070 19.043 19.000 0.188 0.000 0.799 56 A HN 0.366 nan 8.150 nan 0.000 0.466 57 E N 0.426 120.740 120.200 0.189 0.000 2.023 57 E HA -0.128 4.234 4.350 0.020 0.000 0.196 57 E C 1.677 178.370 176.600 0.155 0.000 1.003 57 E CA 1.860 58.350 56.400 0.151 0.000 0.809 57 E CB -0.173 29.600 29.700 0.121 0.000 0.755 57 E HN 0.725 nan 8.360 nan 0.000 0.449 58 S N -1.097 114.711 115.700 0.180 0.000 2.668 58 S HA 0.442 4.924 4.470 0.020 0.000 0.244 58 S C -0.275 174.431 174.600 0.177 0.000 1.140 58 S CA -0.726 57.570 58.200 0.160 0.000 1.134 58 S CB 0.603 63.889 63.200 0.142 0.000 0.954 58 S HN -0.077 nan 8.310 nan 0.000 0.490 59 S N 0.993 116.824 115.700 0.218 0.000 2.549 59 S HA 0.761 5.243 4.470 0.020 0.000 0.297 59 S C -0.540 174.216 174.600 0.261 0.000 1.115 59 S CA -0.589 57.733 58.200 0.204 0.000 1.059 59 S CB 1.759 65.065 63.200 0.177 0.000 1.046 59 S HN 0.373 nan 8.310 nan 0.000 0.506 60 V N 2.939 122.973 119.914 0.199 0.000 2.531 60 V HA 0.438 4.570 4.120 0.020 0.000 0.301 60 V C -0.650 175.528 176.094 0.139 0.000 1.034 60 V CA -0.679 61.746 62.300 0.209 0.000 0.865 60 V CB 1.932 33.866 31.823 0.185 0.000 0.995 60 V HN 0.689 nan 8.190 nan 0.000 0.424 61 V N 5.753 125.771 119.914 0.173 0.000 2.394 61 V HA 0.569 4.701 4.120 0.020 0.000 0.282 61 V C -0.156 175.963 176.094 0.041 0.000 1.031 61 V CA -0.446 61.898 62.300 0.074 0.000 0.881 61 V CB 1.632 33.506 31.823 0.084 0.000 0.982 61 V HN 0.603 nan 8.190 nan 0.000 0.451 62 V N 4.773 124.646 119.914 -0.067 0.000 2.680 62 V HA 0.481 4.613 4.120 0.020 0.000 0.309 62 V C -0.444 175.565 176.094 -0.143 0.000 1.052 62 V CA -0.774 61.459 62.300 -0.111 0.000 0.908 62 V CB 2.040 33.684 31.823 -0.300 0.000 1.001 62 V HN 0.897 nan 8.190 nan 0.000 0.431 63 Q N 3.103 122.831 119.800 -0.120 0.000 2.333 63 Q HA 0.657 5.009 4.340 0.020 0.000 0.265 63 Q C -1.370 174.388 176.000 -0.402 0.000 0.989 63 Q CA -0.676 55.018 55.803 -0.182 0.000 0.842 63 Q CB 2.535 31.173 28.738 -0.167 0.000 1.262 63 Q HN 0.545 nan 8.270 nan 0.000 0.451 64 L N 3.629 124.609 121.223 -0.405 0.000 2.372 64 L HA 0.367 4.719 4.340 0.020 0.000 0.274 64 L C -1.033 175.685 176.870 -0.253 0.000 0.988 64 L CA -0.442 54.168 54.840 -0.382 0.000 0.833 64 L CB 1.206 42.951 42.059 -0.523 0.000 1.236 64 L HN 0.585 nan 8.230 nan 0.000 0.410 65 D N 1.714 121.945 120.400 -0.282 0.000 2.466 65 D HA 0.257 4.909 4.640 0.020 0.000 0.262 65 D C 0.917 177.281 176.300 0.107 0.000 1.177 65 D CA 0.086 54.053 54.000 -0.056 0.000 1.035 65 D CB 0.749 41.441 40.800 -0.181 0.000 1.105 65 D HN 0.443 nan 8.370 nan 0.000 0.551 66 S N -1.574 114.267 115.700 0.236 0.000 2.555 66 S HA -0.092 4.390 4.470 0.020 0.000 0.230 66 S C 0.614 175.302 174.600 0.147 0.000 0.978 66 S CA 0.326 58.695 58.200 0.281 0.000 0.934 66 S CB -0.272 63.126 63.200 0.330 0.000 0.766 66 S HN 0.446 nan 8.310 nan 0.000 0.533 67 D N 0.843 121.296 120.400 0.087 0.000 2.349 67 D HA 0.258 4.910 4.640 0.020 0.000 0.214 67 D C 1.481 177.809 176.300 0.047 0.000 1.063 67 D CA 0.751 54.787 54.000 0.061 0.000 0.847 67 D CB 0.446 41.272 40.800 0.043 0.000 0.933 67 D HN 0.577 nan 8.370 nan 0.000 0.513 68 G N 1.142 109.963 108.800 0.035 0.000 2.176 68 G HA2 -0.251 3.722 3.960 0.020 0.000 0.253 68 G HA3 -0.251 3.722 3.960 0.020 0.000 0.253 68 G C 0.328 175.288 174.900 0.100 0.000 0.979 68 G CA -0.373 44.765 45.100 0.063 0.000 0.641 68 G HN 0.199 nan 8.290 nan 0.000 0.530 69 N N 0.525 119.236 118.700 0.019 0.000 2.520 69 N HA 0.546 5.298 4.740 0.020 0.000 0.273 69 N C -0.079 175.389 175.510 -0.069 0.000 1.155 69 N CA 0.651 53.680 53.050 -0.035 0.000 0.967 69 N CB 0.776 39.199 38.487 -0.107 0.000 1.092 69 N HN 0.680 nan 8.380 nan 0.000 0.457 70 Y N -0.981 119.247 120.300 -0.120 0.000 2.634 70 Y HA 0.711 5.273 4.550 0.020 0.000 0.340 70 Y C -0.620 175.209 175.900 -0.117 0.000 1.058 70 Y CA -1.463 56.525 58.100 -0.186 0.000 1.081 70 Y CB 1.523 39.903 38.460 -0.132 0.000 1.295 70 Y HN 0.493 nan 8.280 nan 0.000 0.487 71 R N 0.751 121.250 120.500 -0.002 0.000 2.522 71 R HA 0.617 4.969 4.340 0.020 0.000 0.273 71 R C -2.336 174.032 176.300 0.114 0.000 1.133 71 R CA -0.880 55.207 56.100 -0.021 0.000 0.969 71 R CB 1.338 31.564 30.300 -0.122 0.000 1.235 71 R HN 0.608 nan 8.270 nan 0.000 0.433 72 V N 3.654 123.688 119.914 0.199 0.000 2.585 72 V HA 0.041 4.173 4.120 0.020 0.000 0.296 72 V C 0.898 177.062 176.094 0.117 0.000 1.035 72 V CA -0.061 62.351 62.300 0.187 0.000 1.084 72 V CB 1.413 33.374 31.823 0.230 0.000 0.953 72 V HN 0.745 nan 8.190 nan 0.000 0.483 73 V N 4.147 124.136 119.914 0.125 0.000 3.612 73 V HA 0.269 4.401 4.120 0.020 0.000 0.268 73 V C -0.063 176.149 176.094 0.196 0.000 1.365 73 V CA 0.264 62.641 62.300 0.128 0.000 1.044 73 V CB -0.054 31.840 31.823 0.117 0.000 0.820 73 V HN 0.805 nan 8.190 nan 0.000 0.444 74 Y N -0.448 119.884 120.300 0.053 0.000 2.655 74 Y HA 0.638 5.200 4.550 0.021 0.000 0.336 74 Y C 0.382 176.321 175.900 0.065 0.000 1.154 74 Y CA -0.159 57.971 58.100 0.051 0.000 1.055 74 Y CB 1.588 40.073 38.460 0.042 0.000 1.295 74 Y HN 0.287 nan 8.280 nan 0.000 0.465 75 G N 2.643 111.008 108.800 -0.725 0.000 2.915 75 G HA2 -0.254 3.718 3.960 0.020 0.000 0.337 75 G HA3 -0.254 3.718 3.960 0.020 0.000 0.337 75 G C -1.278 173.547 174.900 -0.125 0.000 1.477 75 G CA 0.090 44.983 45.100 -0.344 0.000 0.916 75 G HN 0.968 nan 8.290 nan 0.000 0.550 76 D N 0.722 121.093 120.400 -0.048 0.000 2.472 76 D HA 0.574 5.226 4.640 0.020 0.000 0.234 76 D C -0.204 176.127 176.300 0.052 0.000 1.088 76 D CA -1.603 52.394 54.000 -0.004 0.000 0.882 76 D CB 1.215 42.004 40.800 -0.018 0.000 1.037 76 D HN 0.131 nan 8.370 nan 0.000 0.520 77 P HA -0.095 nan 4.420 nan 0.000 0.220 77 P C 0.511 177.834 177.300 0.038 0.000 1.148 77 P CA 0.465 63.639 63.100 0.122 0.000 0.803 77 P CB 0.279 32.065 31.700 0.144 0.000 0.782 78 S N 0.030 115.734 115.700 0.006 0.000 2.906 78 S HA 0.039 4.522 4.470 0.020 0.000 0.234 78 S C 1.328 175.930 174.600 0.004 0.000 0.973 78 S CA 0.142 58.333 58.200 -0.015 0.000 1.036 78 S CB -0.564 62.620 63.200 -0.027 0.000 0.798 78 S HN 0.344 nan 8.310 nan 0.000 0.498 79 K N 0.751 121.167 120.400 0.027 0.000 2.601 79 K HA 0.074 4.406 4.320 0.020 0.000 0.214 79 K C -0.311 176.321 176.600 0.053 0.000 1.628 79 K CA -0.049 56.258 56.287 0.034 0.000 1.036 79 K CB 0.108 32.628 32.500 0.034 0.000 1.352 79 K HN 0.323 nan 8.250 nan 0.000 0.607 80 L N 2.515 123.782 121.223 0.074 0.000 2.395 80 L HA 0.580 4.932 4.340 0.020 0.000 0.269 80 L C -0.601 176.322 176.870 0.089 0.000 1.133 80 L CA -0.310 54.588 54.840 0.097 0.000 0.812 80 L CB 0.690 42.829 42.059 0.134 0.000 1.125 80 L HN 0.159 nan 8.230 nan 0.000 0.452 81 D N -0.057 120.396 120.400 0.090 0.000 2.725 81 D HA 0.574 5.226 4.640 0.020 0.000 0.292 81 D C 0.192 176.540 176.300 0.081 0.000 1.288 81 D CA 0.039 54.085 54.000 0.076 0.000 0.784 81 D CB 0.961 41.792 40.800 0.052 0.000 1.308 81 D HN 1.017 nan 8.370 nan 0.000 0.429 82 G N 0.757 109.597 108.800 0.067 0.000 2.588 82 G HA2 -0.244 3.728 3.960 0.020 0.000 0.273 82 G HA3 -0.244 3.728 3.960 0.020 0.000 0.273 82 G C -0.477 174.475 174.900 0.086 0.000 1.211 82 G CA 0.254 45.392 45.100 0.064 0.000 0.958 82 G HN 0.793 nan 8.290 nan 0.000 0.543 83 K N 1.093 121.561 120.400 0.113 0.000 2.253 83 K HA 0.637 4.969 4.320 0.020 0.000 0.277 83 K C -0.113 176.672 176.600 0.308 0.000 1.053 83 K CA -0.365 56.028 56.287 0.177 0.000 0.892 83 K CB 0.084 32.651 32.500 0.112 0.000 1.102 83 K HN 0.420 nan 8.250 nan 0.000 0.469 84 L N 3.597 124.982 121.223 0.270 0.000 2.330 84 L HA 0.607 4.959 4.340 0.020 0.000 0.271 84 L C -0.005 176.831 176.870 -0.057 0.000 1.013 84 L CA -1.099 53.842 54.840 0.169 0.000 0.816 84 L CB 1.855 43.986 42.059 0.121 0.000 1.287 84 L HN 0.575 nan 8.230 nan 0.000 0.435 85 R N 0.559 120.808 120.500 -0.417 0.000 2.854 85 R HA 0.518 4.870 4.340 0.020 0.000 0.271 85 R C -2.047 174.259 176.300 0.011 0.000 0.996 85 R CA -0.587 55.129 56.100 -0.641 0.000 0.961 85 R CB 1.786 31.148 30.300 -1.564 0.000 1.182 85 R HN 0.461 nan 8.270 nan 0.000 0.479 86 W N 2.430 123.628 121.300 -0.171 0.000 2.499 86 W HA 0.353 5.024 4.660 0.019 0.000 0.320 86 W C -0.802 175.680 176.519 -0.062 0.000 1.010 86 W CA -0.658 56.640 57.345 -0.078 0.000 1.267 86 W CB 1.837 31.294 29.460 -0.005 0.000 1.316 86 W HN 0.473 nan 8.180 nan 0.000 0.431 87 Q N 4.219 124.084 119.800 0.109 0.000 2.390 87 Q HA 0.400 4.752 4.340 0.020 0.000 0.249 87 Q C -0.206 175.797 176.000 0.004 0.000 0.996 87 Q CA -0.611 55.222 55.803 0.051 0.000 0.899 87 Q CB 1.501 30.245 28.738 0.011 0.000 1.216 87 Q HN 0.355 nan 8.270 nan 0.000 0.465 88 L N 3.071 124.299 121.223 0.008 0.000 2.313 88 L HA 0.356 4.708 4.340 0.020 0.000 0.282 88 L C -0.259 176.568 176.870 -0.072 0.000 1.092 88 L CA -0.700 54.110 54.840 -0.049 0.000 0.831 88 L CB 0.588 42.615 42.059 -0.054 0.000 1.159 88 L HN 0.254 nan 8.230 nan 0.000 0.442 89 V N 2.592 122.453 119.914 -0.087 0.000 2.417 89 V HA 0.932 5.064 4.120 0.020 0.000 0.291 89 V C 0.464 176.481 176.094 -0.129 0.000 1.024 89 V CA -0.298 61.938 62.300 -0.105 0.000 0.861 89 V CB 1.186 32.948 31.823 -0.101 0.000 0.985 89 V HN 0.992 nan 8.190 nan 0.000 0.436 90 G N 2.690 111.384 108.800 -0.176 0.000 2.428 90 G HA2 0.406 4.379 3.960 0.020 0.000 0.304 90 G HA3 0.406 4.379 3.960 0.020 0.000 0.304 90 G C -1.756 172.977 174.900 -0.279 0.000 1.303 90 G CA -0.750 44.224 45.100 -0.211 0.000 0.825 90 G HN 0.553 nan 8.290 nan 0.000 0.484 91 H N -0.226 118.778 119.070 -0.109 0.000 2.489 91 H HA 0.534 5.101 4.556 0.019 0.000 0.322 91 H C 0.676 175.925 175.328 -0.132 0.000 1.091 91 H CA 0.364 56.351 56.048 -0.102 0.000 1.291 91 H CB 1.467 31.174 29.762 -0.092 0.000 1.436 91 H HN 0.728 nan 8.280 nan 0.000 0.480 92 G N 3.226 112.022 108.800 -0.006 0.000 2.370 92 G HA2 0.421 4.393 3.960 0.020 0.000 0.272 92 G HA3 0.421 4.393 3.960 0.020 0.000 0.272 92 G C 0.036 174.914 174.900 -0.036 0.000 1.208 92 G CA -0.483 44.558 45.100 -0.098 0.000 0.856 92 G HN 0.524 nan 8.290 nan 0.000 0.500 93 R N 1.126 121.593 120.500 -0.055 0.000 2.885 93 R HA 0.444 4.796 4.340 0.020 0.000 0.260 93 R C -1.146 175.151 176.300 -0.005 0.000 1.107 93 R CA -1.010 55.077 56.100 -0.023 0.000 0.978 93 R CB 1.572 31.850 30.300 -0.036 0.000 1.227 93 R HN 0.468 nan 8.270 nan 0.000 0.473 94 D N 1.650 122.062 120.400 0.021 0.000 3.241 94 D HA -0.170 4.482 4.640 0.020 0.000 0.248 94 D C -0.408 175.928 176.300 0.059 0.000 1.093 94 D CA 0.825 54.848 54.000 0.040 0.000 0.940 94 D CB -1.048 39.769 40.800 0.028 0.000 0.980 94 D HN 0.452 nan 8.370 nan 0.000 0.421 95 H N 0.350 119.420 119.070 0.001 0.000 2.801 95 H HA 0.364 4.932 4.556 0.021 0.000 0.377 95 H C 0.946 176.284 175.328 0.017 0.000 1.304 95 H CA 1.393 57.445 56.048 0.007 0.000 1.451 95 H CB 0.954 30.716 29.762 -0.000 0.000 1.474 95 H HN 0.503 nan 8.280 nan 0.000 0.620 96 S N 1.119 116.758 115.700 -0.103 0.000 2.694 96 S HA 0.083 4.565 4.470 0.020 0.000 0.273 96 S C 0.688 175.302 174.600 0.024 0.000 1.180 96 S CA -0.791 57.427 58.200 0.030 0.000 0.864 96 S CB 0.956 64.149 63.200 -0.011 0.000 1.198 96 S HN 0.630 nan 8.310 nan 0.000 0.499 97 E N 1.412 121.633 120.200 0.035 0.000 2.171 97 E HA -0.109 4.253 4.350 0.020 0.000 0.197 97 E C 1.437 178.038 176.600 0.002 0.000 0.997 97 E CA 2.126 58.548 56.400 0.036 0.000 0.810 97 E CB -0.588 29.127 29.700 0.026 0.000 0.738 97 E HN 0.862 nan 8.360 nan 0.000 0.467 98 T N -1.466 113.062 114.554 -0.043 0.000 3.266 98 T HA 0.220 4.582 4.350 0.020 0.000 0.278 98 T C 0.054 174.680 174.700 -0.124 0.000 1.010 98 T CA -0.555 61.518 62.100 -0.045 0.000 0.909 98 T CB 0.164 69.032 68.868 0.000 0.000 1.122 98 T HN -0.082 nan 8.240 nan 0.000 0.536 99 N N 1.112 119.600 118.700 -0.354 0.000 6.901 99 N HA -0.178 4.574 4.740 0.020 0.000 0.422 99 N C -0.859 174.409 175.510 -0.403 0.000 0.947 99 N CA 0.256 52.940 53.050 -0.610 0.000 1.386 99 N CB -1.064 37.282 38.487 -0.235 0.000 0.815 99 N HN 0.663 nan 8.380 nan 0.000 0.301 100 N N 0.124 118.651 118.700 -0.287 0.000 2.293 100 N HA 0.011 4.763 4.740 0.020 0.000 0.253 100 N C 1.069 176.554 175.510 -0.042 0.000 1.248 100 N CA 1.150 54.121 53.050 -0.131 0.000 0.845 100 N CB 0.280 38.703 38.487 -0.107 0.000 1.073 100 N HN 0.647 nan 8.380 nan 0.000 0.464 101 T N -0.551 114.019 114.554 0.026 0.000 3.085 101 T HA 0.226 4.588 4.350 0.020 0.000 0.264 101 T C 0.419 175.278 174.700 0.265 0.000 1.019 101 T CA -0.243 61.962 62.100 0.176 0.000 0.910 101 T CB 0.291 69.231 68.868 0.120 0.000 1.059 101 T HN 0.367 nan 8.240 nan 0.000 0.542 102 R N 0.634 121.178 120.500 0.073 0.000 2.522 102 R HA 0.525 4.877 4.340 0.020 0.000 0.283 102 R C -2.051 174.152 176.300 -0.162 0.000 1.074 102 R CA -0.877 55.262 56.100 0.066 0.000 0.925 102 R CB 2.146 32.479 30.300 0.054 0.000 1.205 102 R HN 0.164 nan 8.270 nan 0.000 0.436 103 L N 2.076 123.178 121.223 -0.203 0.000 2.264 103 L HA 0.288 4.641 4.340 0.020 0.000 0.289 103 L C 0.093 176.939 176.870 -0.039 0.000 1.044 103 L CA 0.612 55.314 54.840 -0.229 0.000 0.807 103 L CB 1.646 43.489 42.059 -0.359 0.000 1.192 103 L HN 0.775 nan 8.230 nan 0.000 0.425 104 S N 4.180 119.830 115.700 -0.083 0.000 3.486 104 S HA -0.169 4.313 4.470 0.020 0.000 0.371 104 S C 1.180 175.543 174.600 -0.395 0.000 1.001 104 S CA 1.268 59.387 58.200 -0.136 0.000 1.164 104 S CB -1.779 61.406 63.200 -0.025 0.000 0.911 104 S HN 1.821 nan 8.310 nan 0.000 0.472 105 G N -1.401 107.234 108.800 -0.274 0.000 2.179 105 G HA2 -0.332 3.640 3.960 0.020 0.000 0.260 105 G HA3 -0.332 3.640 3.960 0.020 0.000 0.260 105 G C -0.227 174.501 174.900 -0.286 0.000 0.977 105 G CA 0.428 45.345 45.100 -0.304 0.000 0.641 105 G HN 0.699 nan 8.290 nan 0.000 0.533 106 Y N 1.806 122.164 120.300 0.097 0.000 2.342 106 Y HA 0.618 5.180 4.550 0.020 0.000 0.334 106 Y C 1.068 177.108 175.900 0.234 0.000 1.067 106 Y CA -0.754 57.431 58.100 0.143 0.000 1.128 106 Y CB 1.439 39.988 38.460 0.147 0.000 1.200 106 Y HN 0.367 nan 8.280 nan 0.000 0.464 107 S N 1.091 116.997 115.700 0.343 0.000 2.589 107 S HA 0.360 4.842 4.470 0.020 0.000 0.265 107 S C 1.349 176.083 174.600 0.223 0.000 1.342 107 S CA -0.284 58.088 58.200 0.287 0.000 1.005 107 S CB 1.102 64.398 63.200 0.160 0.000 0.909 107 S HN 0.905 nan 8.310 nan 0.000 0.555 108 A N 1.291 124.038 122.820 -0.121 0.000 1.873 108 A HA -0.175 4.157 4.320 0.020 0.000 0.218 108 A C 1.945 179.488 177.584 -0.069 0.000 1.193 108 A CA 1.965 53.651 52.037 -0.585 0.000 0.629 108 A CB -1.340 17.192 19.000 -0.779 0.000 0.826 108 A HN 0.957 nan 8.150 nan 0.000 0.447 109 D N -0.703 119.682 120.400 -0.024 0.000 2.104 109 D HA -0.159 4.493 4.640 0.020 0.000 0.194 109 D C 1.952 178.295 176.300 0.072 0.000 0.994 109 D CA 1.694 55.709 54.000 0.024 0.000 0.830 109 D CB -0.273 40.540 40.800 0.021 0.000 0.959 109 D HN 0.660 nan 8.370 nan 0.000 0.452 110 E N 0.304 120.569 120.200 0.107 0.000 2.085 110 E HA -0.181 4.181 4.350 0.020 0.000 0.194 110 E C 2.128 178.780 176.600 0.086 0.000 0.994 110 E CA 0.415 56.889 56.400 0.124 0.000 0.801 110 E CB -0.072 29.753 29.700 0.209 0.000 0.743 110 E HN 0.094 nan 8.360 nan 0.000 0.453 111 L N 0.789 122.104 121.223 0.154 0.000 2.046 111 L HA -0.114 4.238 4.340 0.020 0.000 0.208 111 L C 2.140 179.153 176.870 0.238 0.000 1.077 111 L CA 1.988 56.910 54.840 0.136 0.000 0.747 111 L CB -0.568 41.663 42.059 0.287 0.000 0.896 111 L HN 0.048 nan 8.230 nan 0.000 0.432 112 A N -1.211 121.783 122.820 0.290 0.000 1.898 112 A HA -0.116 4.217 4.320 0.020 0.000 0.216 112 A C 2.244 179.888 177.584 0.100 0.000 1.181 112 A CA 1.824 53.969 52.037 0.180 0.000 0.620 112 A CB -1.054 17.928 19.000 -0.031 0.000 0.819 112 A HN 0.291 nan 8.150 nan 0.000 0.442 113 V N 0.173 120.128 119.914 0.069 0.000 2.343 113 V HA -0.273 3.859 4.120 0.020 0.000 0.247 113 V C 2.451 178.578 176.094 0.056 0.000 1.051 113 V CA 2.370 64.701 62.300 0.051 0.000 1.036 113 V CB -0.645 31.203 31.823 0.041 0.000 0.654 113 V HN 0.537 nan 8.190 nan 0.000 0.451 114 K N -0.292 120.124 120.400 0.027 0.000 2.057 114 K HA -0.024 4.308 4.320 0.020 0.000 0.206 114 K C 2.082 178.731 176.600 0.082 0.000 1.050 114 K CA 1.148 57.430 56.287 -0.007 0.000 0.935 114 K CB -0.221 32.166 32.500 -0.188 0.000 0.715 114 K HN 0.360 nan 8.250 nan 0.000 0.439 115 L N 0.390 121.701 121.223 0.147 0.000 2.141 115 L HA -0.131 4.221 4.340 0.020 0.000 0.209 115 L C 2.525 179.607 176.870 0.353 0.000 1.094 115 L CA 0.805 55.830 54.840 0.307 0.000 0.763 115 L CB -0.541 41.792 42.059 0.457 0.000 0.908 115 L HN 0.198 nan 8.230 nan 0.000 0.437 116 A N -0.128 122.820 122.820 0.213 0.000 1.873 116 A HA -0.193 4.139 4.320 0.020 0.000 0.215 116 A C 2.432 180.097 177.584 0.134 0.000 1.186 116 A CA 1.383 53.509 52.037 0.148 0.000 0.616 116 A CB -0.375 18.670 19.000 0.076 0.000 0.823 116 A HN 0.147 nan 8.150 nan 0.000 0.442 117 K N -0.919 119.557 120.400 0.127 0.000 2.063 117 K HA -0.173 4.159 4.320 0.020 0.000 0.208 117 K C 1.800 178.493 176.600 0.155 0.000 1.048 117 K CA 1.738 58.095 56.287 0.116 0.000 0.928 117 K CB -0.511 32.049 32.500 0.100 0.000 0.713 117 K HN 0.445 nan 8.250 nan 0.000 0.442 118 F N 2.349 122.314 119.950 0.026 0.000 2.102 118 F HA -0.226 4.313 4.527 0.021 0.000 0.298 118 F C 2.552 178.372 175.800 0.032 0.000 1.105 118 F CA 2.119 60.096 58.000 -0.038 0.000 1.239 118 F CB -0.837 38.052 39.000 -0.185 0.000 0.991 118 F HN 0.125 nan 8.300 nan 0.000 0.474 119 Q N 0.473 120.210 119.800 -0.105 0.000 2.112 119 Q HA -0.254 4.099 4.340 0.020 0.000 0.206 119 Q C 2.300 178.253 176.000 -0.078 0.000 0.987 119 Q CA 2.216 57.974 55.803 -0.074 0.000 0.858 119 Q CB -0.730 28.128 28.738 0.199 0.000 0.905 119 Q HN 0.542 nan 8.270 nan 0.000 0.420 120 Q N -0.413 119.376 119.800 -0.019 0.000 1.990 120 Q HA -0.104 4.249 4.340 0.020 0.000 0.200 120 Q C 2.196 178.194 176.000 -0.004 0.000 0.980 120 Q CA 2.059 57.861 55.803 -0.001 0.000 0.832 120 Q CB -0.343 28.409 28.738 0.023 0.000 0.897 120 Q HN 0.630 nan 8.270 nan 0.000 0.427 121 S N -0.179 115.535 115.700 0.023 0.000 2.419 121 S HA -0.116 4.366 4.470 0.020 0.000 0.233 121 S C 1.832 176.484 174.600 0.086 0.000 1.016 121 S CA 0.844 59.096 58.200 0.086 0.000 0.974 121 S CB -0.604 62.706 63.200 0.184 0.000 0.786 121 S HN 0.344 nan 8.310 nan 0.000 0.492 122 F N 3.226 122.994 119.950 -0.304 0.000 2.163 122 F HA 0.097 4.637 4.527 0.021 0.000 0.297 122 F C 1.866 177.553 175.800 -0.187 0.000 1.094 122 F CA 1.068 58.813 58.000 -0.425 0.000 1.290 122 F CB -0.788 37.597 39.000 -1.025 0.000 1.017 122 F HN 0.228 nan 8.300 nan 0.000 0.483 123 N N -0.447 118.155 118.700 -0.163 0.000 2.135 123 N HA -0.213 4.540 4.740 0.020 0.000 0.186 123 N C 1.675 177.112 175.510 -0.123 0.000 1.027 123 N CA 0.777 53.727 53.050 -0.167 0.000 0.849 123 N CB -0.369 38.076 38.487 -0.070 0.000 1.002 123 N HN 0.356 nan 8.380 nan 0.000 0.425 124 Q N 0.280 120.043 119.800 -0.062 0.000 2.561 124 Q HA -0.039 4.313 4.340 0.020 0.000 0.217 124 Q C 0.855 176.836 176.000 -0.031 0.000 0.980 124 Q CA 0.665 56.449 55.803 -0.032 0.000 0.927 124 Q CB 0.160 28.896 28.738 -0.002 0.000 0.980 124 Q HN 0.389 nan 8.270 nan 0.000 0.525 125 A N -0.743 122.040 122.820 -0.062 0.000 2.340 125 A HA 0.117 4.449 4.320 0.020 0.000 0.213 125 A C 0.996 178.508 177.584 -0.119 0.000 1.299 125 A CA -0.244 51.770 52.037 -0.039 0.000 0.994 125 A CB 0.635 19.682 19.000 0.079 0.000 1.132 125 A HN 0.296 nan 8.150 nan 0.000 0.519 126 E N 0.032 120.088 120.200 -0.239 0.000 2.572 126 E HA 0.088 4.450 4.350 0.020 0.000 0.220 126 E C -0.807 175.682 176.600 -0.184 0.000 0.945 126 E CA -0.015 56.222 56.400 -0.271 0.000 1.070 126 E CB -0.059 29.314 29.700 -0.546 0.000 1.090 126 E HN 0.521 nan 8.360 nan 0.000 0.506 127 N N 1.124 119.736 118.700 -0.148 0.000 2.708 127 N HA -0.180 4.572 4.740 0.020 0.000 0.255 127 N C -1.039 174.420 175.510 -0.084 0.000 1.046 127 N CA 0.600 53.594 53.050 -0.093 0.000 0.715 127 N CB -1.607 36.842 38.487 -0.064 0.000 0.895 127 N HN 0.269 nan 8.380 nan 0.000 0.545 128 I N -0.459 120.053 120.570 -0.096 0.000 2.521 128 I HA 0.178 4.360 4.170 0.020 0.000 0.277 128 I C -0.264 175.838 176.117 -0.026 0.000 1.054 128 I CA -0.707 60.559 61.300 -0.057 0.000 1.117 128 I CB 1.230 39.192 38.000 -0.063 0.000 1.217 128 I HN 0.066 nan 8.210 nan 0.000 0.469 129 N N 4.635 123.324 118.700 -0.017 0.000 2.744 129 N HA 0.091 4.844 4.740 0.020 0.000 0.290 129 N C -0.526 174.986 175.510 0.003 0.000 1.206 129 N CA 0.157 53.201 53.050 -0.009 0.000 1.119 129 N CB -0.125 38.355 38.487 -0.012 0.000 1.449 129 N HN 0.399 nan 8.380 nan 0.000 0.514 130 N N 1.162 119.872 118.700 0.017 0.000 2.500 130 N HA 0.219 4.971 4.740 0.020 0.000 0.291 130 N C -1.094 174.424 175.510 0.013 0.000 1.092 130 N CA -0.478 52.587 53.050 0.025 0.000 0.890 130 N CB 1.190 39.710 38.487 0.055 0.000 1.466 130 N HN 0.146 nan 8.380 nan 0.000 0.507 131 K N 2.095 122.472 120.400 -0.038 0.000 2.098 131 K HA 0.498 4.831 4.320 0.020 0.000 0.257 131 K C -2.179 174.298 176.600 -0.204 0.000 0.999 131 K CA -1.626 54.586 56.287 -0.125 0.000 0.924 131 K CB 0.837 33.264 32.500 -0.121 0.000 1.028 131 K HN 0.365 nan 8.250 nan 0.000 0.466 132 P HA 0.093 nan 4.420 nan 0.000 0.280 132 P C -0.797 176.337 177.300 -0.277 0.000 1.244 132 P CA 0.001 62.754 63.100 -0.580 0.000 0.784 132 P CB 1.101 31.960 31.700 -1.403 0.000 0.913 133 D N -0.426 119.930 120.400 -0.073 0.000 2.259 133 D HA -0.000 4.652 4.640 0.020 0.000 0.216 133 D C 0.304 176.685 176.300 0.136 0.000 0.961 133 D CA 1.320 55.366 54.000 0.076 0.000 0.878 133 D CB -0.086 40.840 40.800 0.211 0.000 1.009 133 D HN 0.539 nan 8.370 nan 0.000 0.490 134 H N -0.889 118.216 119.070 0.059 0.000 2.637 134 H HA 0.578 5.146 4.556 0.020 0.000 0.363 134 H C -1.271 174.035 175.328 -0.036 0.000 1.131 134 H CA -0.715 55.378 56.048 0.076 0.000 1.183 134 H CB 1.095 31.037 29.762 0.301 0.000 1.637 134 H HN -0.204 nan 8.280 nan 0.000 0.531 135 I N 3.728 124.091 120.570 -0.346 0.000 2.439 135 I HA 0.156 4.338 4.170 0.020 0.000 0.283 135 I C -0.468 175.595 176.117 -0.090 0.000 1.023 135 I CA -0.557 60.721 61.300 -0.037 0.000 1.100 135 I CB 1.754 39.840 38.000 0.144 0.000 1.238 135 I HN 0.461 nan 8.210 nan 0.000 0.445 136 S N 7.383 123.166 115.700 0.138 0.000 2.430 136 S HA 0.442 4.924 4.470 0.020 0.000 0.289 136 S C -0.067 174.573 174.600 0.068 0.000 1.143 136 S CA -0.672 57.624 58.200 0.161 0.000 1.067 136 S CB 0.205 63.531 63.200 0.211 0.000 0.964 136 S HN 0.346 nan 8.310 nan 0.000 0.485 137 I N 6.629 127.215 120.570 0.027 0.000 2.347 137 I HA 0.148 4.331 4.170 0.020 0.000 0.294 137 I C 0.017 176.113 176.117 -0.034 0.000 1.090 137 I CA -0.181 61.097 61.300 -0.038 0.000 1.314 137 I CB 0.495 38.450 38.000 -0.075 0.000 1.423 137 I HN 0.335 nan 8.210 nan 0.000 0.503 138 V N 6.900 126.788 119.914 -0.043 0.000 2.174 138 V HA 0.587 4.719 4.120 0.020 0.000 0.259 138 V C 0.781 176.829 176.094 -0.077 0.000 1.261 138 V CA -0.211 62.066 62.300 -0.038 0.000 1.137 138 V CB 0.139 31.944 31.823 -0.029 0.000 1.290 138 V HN 0.923 nan 8.190 nan 0.000 0.486 139 G N 1.063 109.814 108.800 -0.083 0.000 2.692 139 G HA2 0.413 4.385 3.960 0.020 0.000 0.291 139 G HA3 0.413 4.385 3.960 0.020 0.000 0.291 139 G C -0.931 173.932 174.900 -0.062 0.000 1.423 139 G CA -0.587 44.454 45.100 -0.098 0.000 0.843 139 G HN 0.347 nan 8.290 nan 0.000 0.486 140 C N 1.811 121.098 119.300 -0.021 0.000 2.648 140 C HA 0.457 4.929 4.460 0.020 0.000 0.419 140 C C 1.422 176.395 174.990 -0.030 0.000 1.352 140 C CA 0.422 59.445 59.018 0.008 0.000 1.816 140 C CB -0.546 27.231 27.740 0.062 0.000 2.598 140 C HN 1.761 nan 8.230 nan 0.000 0.598 141 S N 2.872 118.559 115.700 -0.021 0.000 3.509 141 S HA -0.196 4.286 4.470 0.020 0.000 0.314 141 S C -0.462 174.094 174.600 -0.072 0.000 0.844 141 S CA 0.364 58.546 58.200 -0.029 0.000 1.361 141 S CB -1.254 61.950 63.200 0.007 0.000 1.359 141 S HN 0.737 nan 8.310 nan 0.000 0.501 142 L N 2.657 123.837 121.223 -0.071 0.000 3.288 142 L HA 0.646 4.998 4.340 0.020 0.000 0.293 142 L C 0.029 176.934 176.870 0.059 0.000 1.294 142 L CA -0.281 54.509 54.840 -0.082 0.000 1.006 142 L CB 1.240 43.156 42.059 -0.239 0.000 1.407 142 L HN 0.644 nan 8.230 nan 0.000 0.592 143 V N -0.799 119.141 119.914 0.042 0.000 2.966 143 V HA 0.308 4.440 4.120 0.020 0.000 0.288 143 V C -0.246 175.880 176.094 0.054 0.000 1.380 143 V CA -0.548 61.798 62.300 0.076 0.000 0.966 143 V CB 2.585 34.433 31.823 0.041 0.000 1.115 143 V HN 0.339 nan 8.190 nan 0.000 0.436 144 S N 3.739 119.486 115.700 0.079 0.000 2.566 144 S HA 0.096 4.578 4.470 0.020 0.000 0.280 144 S C 0.808 175.433 174.600 0.042 0.000 1.343 144 S CA 0.445 58.672 58.200 0.045 0.000 1.036 144 S CB 0.633 63.861 63.200 0.046 0.000 0.866 144 S HN 0.808 nan 8.310 nan 0.000 0.526 145 D N 1.604 122.021 120.400 0.029 0.000 2.182 145 D HA -0.141 4.511 4.640 0.020 0.000 0.201 145 D C 1.140 177.455 176.300 0.025 0.000 0.986 145 D CA 1.912 55.926 54.000 0.023 0.000 0.847 145 D CB -0.480 40.333 40.800 0.021 0.000 0.942 145 D HN 0.939 nan 8.370 nan 0.000 0.467 146 D N -0.351 120.067 120.400 0.029 0.000 2.328 146 D HA -0.000 4.652 4.640 0.020 0.000 0.226 146 D C 0.433 176.764 176.300 0.050 0.000 1.066 146 D CA -0.080 53.937 54.000 0.029 0.000 0.861 146 D CB 0.186 40.997 40.800 0.017 0.000 0.912 146 D HN -0.211 nan 8.370 nan 0.000 0.521 147 K N -0.916 119.530 120.400 0.077 0.000 3.274 147 K HA -0.225 4.107 4.320 0.020 0.000 0.305 147 K C 1.147 177.912 176.600 0.275 0.000 1.225 147 K CA 1.071 57.444 56.287 0.143 0.000 0.904 147 K CB -1.604 30.951 32.500 0.091 0.000 1.227 147 K HN 0.227 nan 8.250 nan 0.000 0.453 148 Q N 0.223 120.089 119.800 0.111 0.000 2.020 148 Q HA 0.014 4.366 4.340 0.020 0.000 0.198 148 Q C 0.938 176.688 176.000 -0.415 0.000 0.974 148 Q CA 1.845 57.610 55.803 -0.063 0.000 0.829 148 Q CB 0.126 28.823 28.738 -0.068 0.000 0.894 148 Q HN 0.740 nan 8.270 nan 0.000 0.433 149 K N -2.432 117.888 120.400 -0.134 0.000 2.250 149 K HA 0.677 5.009 4.320 0.020 0.000 0.261 149 K C 0.012 176.742 176.600 0.217 0.000 1.047 149 K CA -0.446 55.773 56.287 -0.114 0.000 0.884 149 K CB 1.572 33.995 32.500 -0.129 0.000 1.476 149 K HN 0.126 nan 8.250 nan 0.000 0.445 150 G N -0.173 108.725 108.800 0.163 0.000 2.342 150 G HA2 -0.181 3.791 3.960 0.020 0.000 0.220 150 G HA3 -0.181 3.791 3.960 0.020 0.000 0.220 150 G C -0.233 174.786 174.900 0.199 0.000 1.243 150 G CA -0.150 45.047 45.100 0.162 0.000 1.083 150 G HN 0.557 nan 8.290 nan 0.000 0.500 151 F N 2.063 122.047 119.950 0.057 0.000 2.134 151 F HA 0.153 4.693 4.527 0.021 0.000 0.299 151 F C 2.606 178.456 175.800 0.084 0.000 1.097 151 F CA 3.216 61.251 58.000 0.058 0.000 1.264 151 F CB -0.600 38.406 39.000 0.010 0.000 1.001 151 F HN 0.726 nan 8.300 nan 0.000 0.479 152 G N -0.427 108.561 108.800 0.313 0.000 2.476 152 G HA2 -0.286 3.686 3.960 0.020 0.000 0.218 152 G HA3 -0.286 3.686 3.960 0.020 0.000 0.218 152 G C 1.657 176.566 174.900 0.015 0.000 1.164 152 G CA 1.245 46.435 45.100 0.152 0.000 0.768 152 G HN 0.460 nan 8.290 nan 0.000 0.560 153 H N 0.205 119.299 119.070 0.041 0.000 2.299 153 H HA -0.028 4.540 4.556 0.020 0.000 0.302 153 H C 2.879 178.178 175.328 -0.050 0.000 1.078 153 H CA 1.645 57.677 56.048 -0.027 0.000 1.323 153 H CB -0.258 29.486 29.762 -0.029 0.000 1.381 153 H HN 0.425 nan 8.280 nan 0.000 0.498 154 Q N -0.144 119.700 119.800 0.074 0.000 2.096 154 Q HA -0.172 4.180 4.340 0.020 0.000 0.204 154 Q C 2.205 178.165 176.000 -0.066 0.000 0.982 154 Q CA 1.641 57.429 55.803 -0.024 0.000 0.850 154 Q CB -0.267 28.424 28.738 -0.078 0.000 0.901 154 Q HN 0.275 nan 8.270 nan 0.000 0.422 155 F N 0.874 120.655 119.950 -0.282 0.000 2.095 155 F HA -0.237 4.302 4.527 0.021 0.000 0.298 155 F C 1.994 177.729 175.800 -0.108 0.000 1.104 155 F CA 1.410 59.257 58.000 -0.255 0.000 1.232 155 F CB -0.332 38.505 39.000 -0.272 0.000 0.987 155 F HN 0.055 nan 8.300 nan 0.000 0.475 156 I N 0.192 120.647 120.570 -0.190 0.000 2.286 156 I HA -0.351 3.831 4.170 0.020 0.000 0.248 156 I C 1.932 177.942 176.117 -0.178 0.000 1.115 156 I CA 1.486 62.618 61.300 -0.281 0.000 1.392 156 I CB -0.436 37.404 38.000 -0.266 0.000 1.065 156 I HN 0.190 nan 8.210 nan 0.000 0.418 157 N N 1.533 120.173 118.700 -0.100 0.000 2.062 157 N HA -0.134 4.618 4.740 0.020 0.000 0.191 157 N C 1.970 177.463 175.510 -0.029 0.000 1.042 157 N CA 1.645 54.706 53.050 0.017 0.000 0.845 157 N CB -0.784 37.719 38.487 0.027 0.000 1.024 157 N HN 0.436 nan 8.380 nan 0.000 0.424 158 A N 2.259 125.021 122.820 -0.096 0.000 1.903 158 A HA -0.209 4.123 4.320 0.020 0.000 0.219 158 A C 2.277 179.771 177.584 -0.149 0.000 1.191 158 A CA 1.823 53.797 52.037 -0.105 0.000 0.638 158 A CB -0.560 18.378 19.000 -0.103 0.000 0.823 158 A HN 0.135 nan 8.150 nan 0.000 0.451 159 M N -0.723 118.691 119.600 -0.310 0.000 2.082 159 M HA -0.196 4.296 4.480 0.020 0.000 0.258 159 M C 1.845 178.077 176.300 -0.114 0.000 1.069 159 M CA 2.253 57.376 55.300 -0.296 0.000 1.102 159 M CB -1.553 30.743 32.600 -0.506 0.000 1.336 159 M HN 0.617 nan 8.290 nan 0.000 0.404 160 D N -0.024 120.363 120.400 -0.022 0.000 2.084 160 D HA -0.082 4.570 4.640 0.020 0.000 0.194 160 D C 1.852 178.138 176.300 -0.025 0.000 0.990 160 D CA 1.856 55.873 54.000 0.028 0.000 0.826 160 D CB -0.008 40.904 40.800 0.187 0.000 0.971 160 D HN 0.293 nan 8.370 nan 0.000 0.453 161 A N 0.012 122.825 122.820 -0.013 0.000 2.032 161 A HA -0.183 4.149 4.320 0.020 0.000 0.221 161 A C 1.752 179.320 177.584 -0.028 0.000 1.165 161 A CA 1.387 53.412 52.037 -0.020 0.000 0.645 161 A CB -0.471 18.523 19.000 -0.011 0.000 0.807 161 A HN 0.353 nan 8.150 nan 0.000 0.453 162 N N -0.907 117.772 118.700 -0.034 0.000 2.251 162 N HA 0.219 4.971 4.740 0.020 0.000 0.217 162 N C 0.751 176.244 175.510 -0.029 0.000 1.124 162 N CA 0.755 53.790 53.050 -0.025 0.000 0.843 162 N CB 0.532 39.010 38.487 -0.016 0.000 1.024 162 N HN 0.608 nan 8.380 nan 0.000 0.501 163 G N 1.134 109.907 108.800 -0.045 0.000 2.171 163 G HA2 -0.233 3.739 3.960 0.020 0.000 0.238 163 G HA3 -0.233 3.739 3.960 0.020 0.000 0.238 163 G C -0.307 174.556 174.900 -0.062 0.000 1.039 163 G CA -0.303 44.765 45.100 -0.053 0.000 0.759 163 G HN 0.278 nan 8.290 nan 0.000 0.501 164 L N 0.325 121.507 121.223 -0.069 0.000 2.485 164 L HA 0.441 4.793 4.340 0.020 0.000 0.260 164 L C 0.647 177.482 176.870 -0.058 0.000 0.998 164 L CA -0.726 54.062 54.840 -0.085 0.000 0.883 164 L CB 1.360 43.355 42.059 -0.106 0.000 1.196 164 L HN 0.112 nan 8.230 nan 0.000 0.443 165 R N 2.953 123.419 120.500 -0.056 0.000 2.248 165 R HA 0.459 4.811 4.340 0.020 0.000 0.337 165 R C -0.587 175.767 176.300 0.090 0.000 1.085 165 R CA -0.175 55.940 56.100 0.024 0.000 0.934 165 R CB 0.830 31.042 30.300 -0.146 0.000 1.034 165 R HN 0.414 nan 8.270 nan 0.000 0.465 166 V N -0.911 119.104 119.914 0.170 0.000 3.078 166 V HA 0.466 4.598 4.120 0.020 0.000 0.311 166 V C -0.608 175.517 176.094 0.053 0.000 1.138 166 V CA -1.326 61.010 62.300 0.061 0.000 1.007 166 V CB 2.509 34.279 31.823 -0.087 0.000 1.045 166 V HN 0.369 nan 8.190 nan 0.000 0.432 167 D N 1.150 121.551 120.400 0.002 0.000 2.264 167 D HA 0.674 5.326 4.640 0.020 0.000 0.249 167 D C -0.586 175.533 176.300 -0.303 0.000 1.070 167 D CA 0.081 54.031 54.000 -0.083 0.000 0.912 167 D CB 1.880 42.740 40.800 0.101 0.000 1.193 167 D HN 0.581 nan 8.370 nan 0.000 0.427 168 V N 1.442 121.195 119.914 -0.269 0.000 2.525 168 V HA 0.354 4.486 4.120 0.020 0.000 0.299 168 V C -0.264 175.746 176.094 -0.141 0.000 1.034 168 V CA -0.842 61.312 62.300 -0.242 0.000 0.863 168 V CB 1.789 33.595 31.823 -0.029 0.000 0.999 168 V HN 0.650 nan 8.190 nan 0.000 0.423 169 S N 4.244 119.895 115.700 -0.082 0.000 2.451 169 S HA 0.870 5.352 4.470 0.020 0.000 0.301 169 S C -0.761 173.869 174.600 0.051 0.000 1.116 169 S CA -0.654 57.597 58.200 0.086 0.000 1.093 169 S CB 1.871 65.240 63.200 0.282 0.000 1.017 169 S HN 1.019 nan 8.310 nan 0.000 0.482 170 V N 2.610 122.539 119.914 0.024 0.000 3.049 170 V HA 0.784 4.917 4.120 0.020 0.000 0.309 170 V C -1.675 174.422 176.094 0.006 0.000 1.148 170 V CA -0.884 61.423 62.300 0.011 0.000 0.990 170 V CB 2.379 34.208 31.823 0.010 0.000 1.039 170 V HN 0.996 nan 8.190 nan 0.000 0.430 171 R N 2.292 122.791 120.500 -0.001 0.000 2.598 171 R HA 0.609 4.961 4.340 0.020 0.000 0.279 171 R C 0.849 177.143 176.300 -0.010 0.000 0.984 171 R CA 0.148 56.247 56.100 -0.003 0.000 0.999 171 R CB 1.652 31.953 30.300 0.002 0.000 1.114 171 R HN 0.872 nan 8.270 nan 0.000 0.493 172 S N -1.636 114.058 115.700 -0.010 0.000 2.540 172 S HA 0.123 4.605 4.470 0.020 0.000 0.218 172 S C 0.393 174.985 174.600 -0.015 0.000 0.977 172 S CA -0.141 58.054 58.200 -0.007 0.000 0.918 172 S CB -0.010 63.191 63.200 0.002 0.000 0.806 172 S HN 0.549 nan 8.310 nan 0.000 0.496 173 S N 0.491 116.171 115.700 -0.033 0.000 2.715 173 S HA 0.534 5.016 4.470 0.020 0.000 0.307 173 S C -0.647 173.920 174.600 -0.055 0.000 1.119 173 S CA -0.966 57.199 58.200 -0.060 0.000 0.937 173 S CB 0.794 63.923 63.200 -0.118 0.000 1.150 173 S HN 0.320 nan 8.310 nan 0.000 0.521 174 E N -0.106 120.043 120.200 -0.085 0.000 2.467 174 E HA 0.217 4.579 4.350 0.020 0.000 0.264 174 E C -0.857 175.742 176.600 -0.002 0.000 1.020 174 E CA 0.069 56.456 56.400 -0.022 0.000 0.945 174 E CB 0.305 29.993 29.700 -0.020 0.000 0.942 174 E HN 0.421 nan 8.360 nan 0.000 0.449 175 L N 1.155 122.491 121.223 0.187 0.000 2.350 175 L HA 0.750 5.102 4.340 0.020 0.000 0.260 175 L C -1.562 175.547 176.870 0.399 0.000 1.015 175 L CA -0.543 54.455 54.840 0.263 0.000 0.821 175 L CB 2.097 44.231 42.059 0.126 0.000 1.370 175 L HN 0.614 nan 8.230 nan 0.000 0.416 176 A N 2.358 125.407 122.820 0.381 0.000 2.594 176 A HA 0.797 5.129 4.320 0.020 0.000 0.295 176 A C -1.903 175.725 177.584 0.074 0.000 1.071 176 A CA -0.532 51.588 52.037 0.138 0.000 0.685 176 A CB 1.706 20.631 19.000 -0.125 0.000 1.285 176 A HN 0.509 nan 8.150 nan 0.000 0.405 177 V N 2.417 122.312 119.914 -0.032 0.000 2.555 177 V HA 0.508 4.641 4.120 0.020 0.000 0.302 177 V C -0.473 175.544 176.094 -0.128 0.000 1.038 177 V CA -0.513 61.764 62.300 -0.038 0.000 0.887 177 V CB 1.725 33.533 31.823 -0.023 0.000 0.991 177 V HN 1.100 nan 8.190 nan 0.000 0.434 178 D N 2.800 123.111 120.400 -0.149 0.000 2.529 178 D HA 0.256 4.908 4.640 0.020 0.000 0.273 178 D C 0.786 177.028 176.300 -0.097 0.000 1.197 178 D CA -0.639 53.248 54.000 -0.188 0.000 1.070 178 D CB 0.711 41.342 40.800 -0.283 0.000 1.134 178 D HN 0.275 nan 8.370 nan 0.000 0.590 179 E N -0.576 119.572 120.200 -0.088 0.000 2.204 179 E HA -0.059 4.303 4.350 0.020 0.000 0.194 179 E C 1.610 178.188 176.600 -0.037 0.000 0.989 179 E CA 1.190 57.553 56.400 -0.060 0.000 0.824 179 E CB -0.516 29.150 29.700 -0.056 0.000 0.756 179 E HN 0.591 nan 8.360 nan 0.000 0.477 180 A N -0.077 122.731 122.820 -0.019 0.000 2.251 180 A HA 0.340 4.673 4.320 0.020 0.000 0.209 180 A C 1.543 179.139 177.584 0.020 0.000 1.187 180 A CA 0.836 52.875 52.037 0.003 0.000 0.823 180 A CB -0.136 18.877 19.000 0.021 0.000 0.846 180 A HN 0.225 nan 8.150 nan 0.000 0.486 181 G N -0.360 108.447 108.800 0.013 0.000 2.149 181 G HA2 -0.205 3.767 3.960 0.020 0.000 0.235 181 G HA3 -0.205 3.767 3.960 0.020 0.000 0.235 181 G C 0.022 174.964 174.900 0.070 0.000 1.018 181 G CA 0.003 45.120 45.100 0.029 0.000 0.728 181 G HN 0.465 nan 8.290 nan 0.000 0.508 182 R N -0.394 120.163 120.500 0.094 0.000 2.486 182 R HA 0.567 4.919 4.340 0.020 0.000 0.286 182 R C 0.148 176.590 176.300 0.236 0.000 0.999 182 R CA -0.625 55.576 56.100 0.167 0.000 0.993 182 R CB 0.927 31.374 30.300 0.245 0.000 1.084 182 R HN 0.150 nan 8.270 nan 0.000 0.487 183 K N 1.469 122.005 120.400 0.227 0.000 2.144 183 K HA 0.306 4.638 4.320 0.020 0.000 0.270 183 K C -0.716 176.114 176.600 0.384 0.000 1.005 183 K CA -0.178 56.262 56.287 0.255 0.000 0.932 183 K CB 0.577 33.159 32.500 0.137 0.000 1.021 183 K HN 0.413 nan 8.250 nan 0.000 0.462 184 H N -0.613 118.557 119.070 0.166 0.000 2.782 184 H HA 0.342 4.908 4.556 0.016 0.000 0.347 184 H C -0.654 174.869 175.328 0.325 0.000 1.038 184 H CA -0.708 55.494 56.048 0.256 0.000 1.255 184 H CB 1.413 31.367 29.762 0.320 0.000 1.623 184 H HN 0.714 nan 8.280 nan 0.000 0.525 185 T N -0.222 114.446 114.554 0.189 0.000 2.938 185 T HA 0.543 4.905 4.350 0.020 0.000 0.285 185 T C -0.192 174.306 174.700 -0.337 0.000 1.028 185 T CA -1.195 60.875 62.100 -0.049 0.000 1.005 185 T CB 2.060 70.895 68.868 -0.055 0.000 1.157 185 T HN 0.361 nan 8.240 nan 0.000 0.550 186 K N 1.381 121.444 120.400 -0.562 0.000 2.274 186 K HA 0.369 4.701 4.320 0.020 0.000 0.262 186 K C -0.787 175.608 176.600 -0.342 0.000 0.961 186 K CA -0.699 55.168 56.287 -0.700 0.000 0.833 186 K CB 1.029 32.933 32.500 -0.994 0.000 1.102 186 K HN 0.880 nan 8.250 nan 0.000 0.436 187 D N 2.533 122.785 120.400 -0.246 0.000 2.507 187 D HA 0.163 4.815 4.640 0.020 0.000 0.280 187 D C 0.981 177.210 176.300 -0.118 0.000 1.219 187 D CA -0.404 53.511 54.000 -0.142 0.000 1.085 187 D CB 0.209 40.954 40.800 -0.092 0.000 1.134 187 D HN 0.366 nan 8.370 nan 0.000 0.583 188 A N -0.622 122.153 122.820 -0.075 0.000 2.076 188 A HA -0.196 4.136 4.320 0.020 0.000 0.220 188 A C 1.444 178.996 177.584 -0.053 0.000 1.160 188 A CA 1.324 53.327 52.037 -0.056 0.000 0.653 188 A CB -0.758 18.220 19.000 -0.037 0.000 0.801 188 A HN 0.508 nan 8.150 nan 0.000 0.455 189 N N -1.478 117.189 118.700 -0.055 0.000 2.236 189 N HA 0.221 4.974 4.740 0.020 0.000 0.196 189 N C 1.060 176.545 175.510 -0.043 0.000 1.114 189 N CA 0.948 53.975 53.050 -0.039 0.000 0.859 189 N CB 0.651 39.124 38.487 -0.023 0.000 0.982 189 N HN 0.592 nan 8.380 nan 0.000 0.493 190 G N 0.513 109.263 108.800 -0.083 0.000 2.157 190 G HA2 -0.216 3.756 3.960 0.020 0.000 0.248 190 G HA3 -0.216 3.756 3.960 0.020 0.000 0.248 190 G C -0.542 174.308 174.900 -0.084 0.000 0.979 190 G CA -0.115 44.929 45.100 -0.093 0.000 0.650 190 G HN 0.261 nan 8.290 nan 0.000 0.529 191 D N -0.431 119.924 120.400 -0.074 0.000 2.210 191 D HA 0.413 5.066 4.640 0.020 0.000 0.249 191 D C -0.095 176.176 176.300 -0.048 0.000 1.062 191 D CA -0.158 53.849 54.000 0.013 0.000 0.891 191 D CB 0.620 41.438 40.800 0.032 0.000 1.186 191 D HN 0.241 nan 8.370 nan 0.000 0.432 192 W N 2.498 123.819 121.300 0.035 0.000 2.357 192 W HA 0.284 4.945 4.660 0.001 0.000 0.317 192 W C 0.498 177.055 176.519 0.063 0.000 1.101 192 W CA -0.555 56.825 57.345 0.059 0.000 1.380 192 W CB 0.361 29.868 29.460 0.078 0.000 1.266 192 W HN 0.073 nan 8.180 nan 0.000 0.419 193 V N 0.968 120.973 119.914 0.152 0.000 3.406 193 V HA 0.596 4.729 4.120 0.020 0.000 0.305 193 V C -0.195 175.896 176.094 -0.006 0.000 1.136 193 V CA -1.128 61.214 62.300 0.070 0.000 1.011 193 V CB 1.238 33.061 31.823 -0.000 0.000 1.221 193 V HN 0.434 nan 8.190 nan 0.000 0.454 194 Q N -0.642 119.096 119.800 -0.103 0.000 2.394 194 Q HA 0.476 4.828 4.340 0.020 0.000 0.273 194 Q C -1.086 174.838 176.000 -0.126 0.000 1.089 194 Q CA -1.044 54.608 55.803 -0.250 0.000 0.812 194 Q CB 1.899 30.431 28.738 -0.344 0.000 1.353 194 Q HN 0.672 nan 8.270 nan 0.000 0.438 195 K N -0.400 119.935 120.400 -0.109 0.000 3.148 195 K HA -0.201 4.131 4.320 0.020 0.000 0.267 195 K C -0.950 175.627 176.600 -0.037 0.000 0.996 195 K CA 0.830 57.086 56.287 -0.053 0.000 0.737 195 K CB -1.698 30.777 32.500 -0.043 0.000 1.308 195 K HN 0.781 nan 8.250 nan 0.000 0.470 196 A N 1.203 124.001 122.820 -0.038 0.000 2.506 196 A HA 0.320 4.652 4.320 0.020 0.000 0.320 196 A C 1.413 178.984 177.584 -0.022 0.000 1.424 196 A CA -0.154 51.864 52.037 -0.031 0.000 1.044 196 A CB 0.209 19.184 19.000 -0.042 0.000 1.140 196 A HN 0.375 nan 8.150 nan 0.000 0.538 197 E N 2.413 122.604 120.200 -0.015 0.000 2.160 197 E HA -0.215 4.147 4.350 0.020 0.000 0.195 197 E C 0.868 177.463 176.600 -0.008 0.000 0.991 197 E CA 1.620 58.016 56.400 -0.007 0.000 0.810 197 E CB -0.207 29.491 29.700 -0.004 0.000 0.742 197 E HN 0.579 nan 8.360 nan 0.000 0.466 198 N N 0.531 119.223 118.700 -0.013 0.000 2.609 198 N HA -0.044 4.708 4.740 0.020 0.000 0.190 198 N C 0.164 175.664 175.510 -0.017 0.000 1.157 198 N CA 0.610 53.652 53.050 -0.014 0.000 0.918 198 N CB -0.004 38.472 38.487 -0.017 0.000 0.978 198 N HN 0.288 nan 8.380 nan 0.000 0.448 199 N N -0.288 118.400 118.700 -0.019 0.000 2.193 199 N HA 0.037 4.789 4.740 0.020 0.000 0.210 199 N C 0.057 175.560 175.510 -0.011 0.000 1.215 199 N CA 0.072 53.108 53.050 -0.023 0.000 0.901 199 N CB 1.283 39.743 38.487 -0.045 0.000 1.060 199 N HN 0.188 nan 8.380 nan 0.000 0.508 200 K N 0.621 121.019 120.400 -0.002 0.000 2.281 200 K HA 0.640 4.972 4.320 0.020 0.000 0.242 200 K C -1.380 175.226 176.600 0.009 0.000 0.971 200 K CA -0.667 55.625 56.287 0.008 0.000 0.834 200 K CB 2.430 34.940 32.500 0.016 0.000 1.181 200 K HN -0.215 nan 8.250 nan 0.000 0.435 201 V N 1.026 120.946 119.914 0.010 0.000 3.048 201 V HA 0.510 4.643 4.120 0.020 0.000 0.303 201 V C -1.846 174.251 176.094 0.004 0.000 1.214 201 V CA -0.420 61.881 62.300 0.002 0.000 0.984 201 V CB 2.244 34.058 31.823 -0.014 0.000 1.054 201 V HN 0.809 nan 8.190 nan 0.000 0.430 202 S N 5.961 121.666 115.700 0.010 0.000 2.530 202 S HA 0.729 5.211 4.470 0.020 0.000 0.322 202 S C -0.830 173.750 174.600 -0.033 0.000 1.085 202 S CA -0.587 57.630 58.200 0.029 0.000 1.096 202 S CB 0.522 63.776 63.200 0.089 0.000 0.988 202 S HN 0.676 nan 8.310 nan 0.000 0.466 203 L N 3.448 124.613 121.223 -0.097 0.000 2.360 203 L HA 0.770 5.122 4.340 0.020 0.000 0.271 203 L C 0.518 177.260 176.870 -0.213 0.000 1.057 203 L CA -0.429 54.302 54.840 -0.183 0.000 0.803 203 L CB 1.708 43.599 42.059 -0.280 0.000 1.207 203 L HN 0.668 nan 8.230 nan 0.000 0.445 204 S N -0.463 115.055 115.700 -0.305 0.000 2.714 204 S HA 0.513 4.995 4.470 0.020 0.000 0.280 204 S C -2.010 172.313 174.600 -0.462 0.000 1.200 204 S CA -0.636 57.364 58.200 -0.333 0.000 0.900 204 S CB 0.565 63.724 63.200 -0.068 0.000 1.235 204 S HN 0.482 nan 8.310 nan 0.000 0.512 205 W N 0.000 121.302 121.300 0.004 0.000 2.388 205 W HA 0.000 4.673 4.660 0.021 0.000 0.303 205 W CA 0.000 57.345 57.345 0.001 0.000 1.226 205 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535