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 2vhp_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRSQ 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.346 176.300 0.077 0.000 1.140 8 M CA 0.000 55.362 55.300 0.104 0.000 0.988 8 M CB 0.000 32.652 32.600 0.087 0.000 1.302 9 L N 3.457 124.704 121.223 0.039 0.000 2.270 9 L HA -0.202 4.138 4.340 0.000 0.000 0.217 9 L C 1.895 178.781 176.870 0.026 0.000 1.107 9 L CA 2.398 57.253 54.840 0.025 0.000 0.772 9 L CB -1.634 40.429 42.059 0.007 0.000 0.902 9 L HN 0.679 nan 8.230 nan 0.000 0.439 10 K N -0.141 120.277 120.400 0.029 0.000 2.293 10 K HA -0.220 4.100 4.320 0.000 0.000 0.204 10 K C 1.856 178.498 176.600 0.071 0.000 1.045 10 K CA 1.136 57.444 56.287 0.035 0.000 0.933 10 K CB -0.659 31.849 32.500 0.014 0.000 0.736 10 K HN 0.186 nan 8.250 nan 0.000 0.463 11 A N 2.048 124.921 122.820 0.089 0.000 1.698 11 A HA -0.272 4.048 4.320 0.000 0.000 0.315 11 A C 1.986 179.596 177.584 0.044 0.000 3.574 11 A CA 2.657 54.747 52.037 0.088 0.000 0.952 11 A CB -1.917 17.108 19.000 0.042 0.000 0.759 11 A HN 0.634 nan 8.150 nan 0.000 0.516 12 G N -1.945 106.839 108.800 -0.027 0.000 3.541 12 G HA2 0.438 4.399 3.960 0.000 0.000 0.253 12 G HA3 0.438 4.399 3.960 0.000 0.000 0.253 12 G C 0.137 174.987 174.900 -0.084 0.000 1.017 12 G CA 0.596 45.620 45.100 -0.126 0.000 1.832 12 G HN 0.803 nan 8.290 nan 0.000 0.649 13 V N 0.486 120.422 119.914 0.037 0.000 3.337 13 V HA 0.209 4.329 4.120 0.000 0.000 0.307 13 V C 1.043 177.295 176.094 0.263 0.000 1.505 13 V CA 0.492 62.853 62.300 0.103 0.000 1.072 13 V CB -0.813 31.065 31.823 0.092 0.000 0.929 13 V HN 0.803 nan 8.190 nan 0.000 0.455 14 H N -0.935 118.288 119.070 0.255 0.000 2.359 14 H HA 0.065 4.621 4.556 0.000 0.000 0.166 14 H C 1.112 176.908 175.328 0.780 0.000 0.898 14 H CA 0.564 56.869 56.048 0.428 0.000 0.819 14 H CB -0.143 29.764 29.762 0.243 0.000 0.888 14 H HN 0.274 nan 8.280 nan 0.000 0.441 15 F N 2.542 121.980 119.950 -0.853 0.000 1.389 15 F HA -0.243 4.284 4.527 0.000 0.000 0.067 15 F C 0.826 176.524 175.800 -0.171 0.000 0.136 15 F CA 0.697 58.342 58.000 -0.592 0.000 0.287 15 F CB -1.161 37.703 39.000 -0.226 0.000 0.713 15 F HN 0.297 nan 8.300 nan 0.000 0.665 16 G N 0.002 108.633 108.800 -0.281 0.000 2.491 16 G HA2 0.411 4.371 3.960 0.000 0.000 0.242 16 G HA3 0.411 4.371 3.960 0.000 0.000 0.242 16 G C -1.690 172.999 174.900 -0.351 0.000 1.266 16 G CA -0.168 44.829 45.100 -0.172 0.000 0.844 16 G HN 0.891 nan 8.290 nan 0.000 0.571 17 H N -0.373 118.623 119.070 -0.123 0.000 2.806 17 H HA 0.529 5.085 4.556 0.000 0.000 0.367 17 H C -0.587 174.722 175.328 -0.031 0.000 1.136 17 H CA -0.105 55.881 56.048 -0.103 0.000 1.178 17 H CB 2.004 31.753 29.762 -0.023 0.000 1.718 17 H HN 0.606 nan 8.280 nan 0.000 0.540 18 Q N 0.001 119.810 119.800 0.016 0.000 2.892 18 Q HA -0.111 4.229 4.340 0.000 0.000 0.141 18 Q C -0.317 175.651 176.000 -0.054 0.000 1.497 18 Q CA 0.719 56.525 55.803 0.004 0.000 0.364 18 Q CB -0.732 28.067 28.738 0.102 0.000 0.582 18 Q HN 0.793 nan 8.270 nan 0.000 0.321 19 T N 0.897 115.338 114.554 -0.188 0.000 2.701 19 T HA 0.319 4.669 4.350 0.000 0.000 0.303 19 T C 0.355 174.977 174.700 -0.130 0.000 1.030 19 T CA 0.135 62.103 62.100 -0.220 0.000 1.010 19 T CB 0.440 69.133 68.868 -0.292 0.000 1.007 19 T HN 0.653 nan 8.240 nan 0.000 0.532 20 R N 2.267 122.750 120.500 -0.029 0.000 2.816 20 R HA 0.053 4.393 4.340 0.000 0.000 0.344 20 R C -0.676 175.992 176.300 0.612 0.000 1.065 20 R CA 0.635 56.885 56.100 0.250 0.000 0.995 20 R CB -0.608 29.752 30.300 0.099 0.000 0.984 20 R HN 0.670 nan 8.270 nan 0.000 0.435 21 Y N 2.723 123.258 120.300 0.391 0.000 3.326 21 Y HA 0.084 4.634 4.550 0.000 0.000 0.172 21 Y C 0.658 176.858 175.900 0.500 0.000 0.896 21 Y CA -0.130 58.182 58.100 0.353 0.000 1.808 21 Y CB -0.954 37.632 38.460 0.211 0.000 1.427 21 Y HN 0.729 nan 8.280 nan 0.000 0.334 22 W N 2.165 123.609 121.300 0.240 0.000 2.601 22 W HA -0.319 4.341 4.660 0.000 0.000 0.199 22 W C -0.487 176.059 176.519 0.044 0.000 0.658 22 W CA 0.703 58.101 57.345 0.088 0.000 0.798 22 W CB -1.575 27.860 29.460 -0.042 0.000 1.018 22 W HN 0.583 nan 8.180 nan 0.000 0.391 23 N N 1.792 120.227 118.700 -0.441 0.000 3.547 23 N HA 0.127 4.867 4.740 0.000 0.000 0.203 23 N C -2.140 172.903 175.510 -0.777 0.000 1.410 23 N CA -0.232 52.455 53.050 -0.605 0.000 0.811 23 N CB 0.725 39.092 38.487 -0.200 0.000 1.665 23 N HN -0.079 nan 8.380 nan 0.000 0.686 24 P HA -0.246 nan 4.420 nan 0.000 0.230 24 P C 0.463 177.639 177.300 -0.208 0.000 1.150 24 P CA 1.881 64.314 63.100 -1.112 0.000 0.933 24 P CB 0.165 31.515 31.700 -0.584 0.000 0.785 25 K N -1.028 119.282 120.400 -0.149 0.000 2.699 25 K HA 0.038 4.358 4.320 0.000 0.000 0.205 25 K C 0.930 177.606 176.600 0.128 0.000 1.008 25 K CA 0.505 56.792 56.287 0.000 0.000 1.100 25 K CB -0.465 32.023 32.500 -0.021 0.000 0.878 25 K HN 0.288 nan 8.250 nan 0.000 0.496 26 M N -0.481 119.251 119.600 0.221 0.000 2.625 26 M HA 0.072 4.552 4.480 0.000 0.000 0.396 26 M C 1.060 177.580 176.300 0.366 0.000 1.174 26 M CA -0.156 55.374 55.300 0.384 0.000 0.898 26 M CB 0.668 33.487 32.600 0.365 0.000 1.450 26 M HN -0.088 nan 8.290 nan 0.000 0.522 27 K N 2.426 123.006 120.400 0.300 0.000 2.217 27 K HA -0.009 4.311 4.320 0.000 0.000 0.202 27 K C -1.147 175.465 176.600 0.020 0.000 1.051 27 K CA 1.334 57.759 56.287 0.230 0.000 0.952 27 K CB -0.769 31.913 32.500 0.305 0.000 0.736 27 K HN 0.207 nan 8.250 nan 0.000 0.453 28 P HA 0.090 nan 4.420 nan 0.000 0.249 28 P C 0.300 177.357 177.300 -0.405 0.000 1.229 28 P CA 0.411 63.308 63.100 -0.340 0.000 0.788 28 P CB -0.053 31.325 31.700 -0.536 0.000 1.072 29 F N -1.107 118.913 119.950 0.115 0.000 2.720 29 F HA 0.181 4.708 4.527 0.000 0.000 0.301 29 F C 1.257 177.141 175.800 0.141 0.000 1.103 29 F CA -0.290 57.785 58.000 0.125 0.000 1.291 29 F CB -0.076 39.002 39.000 0.129 0.000 1.086 29 F HN -0.230 nan 8.300 nan 0.000 0.592 30 I N -0.851 119.866 120.570 0.246 0.000 2.797 30 I HA 0.138 4.308 4.170 0.000 0.000 0.310 30 I C 0.589 176.838 176.117 0.219 0.000 0.990 30 I CA -0.241 61.179 61.300 0.199 0.000 1.228 30 I CB 0.905 38.959 38.000 0.089 0.000 1.406 30 I HN 0.106 nan 8.210 nan 0.000 0.534 31 F N 0.697 120.679 119.950 0.053 0.000 2.083 31 F HA 0.523 5.050 4.527 0.000 0.000 0.259 31 F C 0.663 176.474 175.800 0.019 0.000 0.953 31 F CA 0.413 58.434 58.000 0.035 0.000 1.156 31 F CB 0.687 39.716 39.000 0.048 0.000 1.297 31 F HN 0.461 nan 8.300 nan 0.000 0.733 32 G N 0.012 108.911 108.800 0.165 0.000 2.798 32 G HA2 0.609 4.569 3.960 0.000 0.000 0.286 32 G HA3 0.609 4.569 3.960 0.000 0.000 0.286 32 G C -1.667 173.252 174.900 0.031 0.000 1.389 32 G CA -0.514 44.586 45.100 -0.000 0.000 0.894 32 G HN 0.788 nan 8.290 nan 0.000 0.488 33 A N 0.580 123.369 122.820 -0.051 0.000 3.330 33 A HA 0.497 4.817 4.320 0.000 0.000 0.256 33 A C 0.415 177.923 177.584 -0.126 0.000 1.185 33 A CA -0.500 51.464 52.037 -0.121 0.000 0.940 33 A CB -0.171 18.647 19.000 -0.304 0.000 1.397 33 A HN 0.984 nan 8.150 nan 0.000 0.678 34 R N 1.096 121.564 120.500 -0.054 0.000 2.905 34 R HA 0.158 4.498 4.340 0.000 0.000 0.273 34 R C 0.471 176.728 176.300 -0.071 0.000 1.033 34 R CA 0.219 56.290 56.100 -0.047 0.000 1.182 34 R CB -0.011 30.286 30.300 -0.005 0.000 1.097 34 R HN 0.876 nan 8.270 nan 0.000 0.504 35 N N -0.534 118.131 118.700 -0.058 0.000 2.745 35 N HA -0.277 4.463 4.740 0.000 0.000 0.271 35 N C -1.189 174.266 175.510 -0.092 0.000 0.960 35 N CA 1.451 54.464 53.050 -0.061 0.000 0.833 35 N CB -0.914 37.550 38.487 -0.039 0.000 0.919 35 N HN 0.853 nan 8.380 nan 0.000 0.566 36 K N -3.436 116.889 120.400 -0.126 0.000 3.239 36 K HA -0.087 4.233 4.320 0.000 0.000 0.270 36 K C -1.015 175.471 176.600 -0.190 0.000 1.049 36 K CA 0.983 57.177 56.287 -0.155 0.000 0.769 36 K CB -1.474 30.964 32.500 -0.103 0.000 1.305 36 K HN 0.840 nan 8.250 nan 0.000 0.469 37 V N 0.844 120.614 119.914 -0.240 0.000 2.781 37 V HA 0.214 4.334 4.120 0.000 0.000 0.289 37 V C -0.934 175.013 176.094 -0.244 0.000 1.275 37 V CA -0.887 61.272 62.300 -0.235 0.000 0.936 37 V CB 1.020 32.723 31.823 -0.199 0.000 1.074 37 V HN 0.495 nan 8.190 nan 0.000 0.444 38 H N 6.848 125.825 119.070 -0.154 0.000 3.145 38 H HA 0.341 4.897 4.556 0.000 0.000 0.288 38 H C 0.075 175.334 175.328 -0.115 0.000 0.969 38 H CA 0.563 56.521 56.048 -0.150 0.000 1.444 38 H CB 0.371 30.015 29.762 -0.197 0.000 1.500 38 H HN 0.431 nan 8.280 nan 0.000 0.552 39 I N 4.950 125.535 120.570 0.026 0.000 2.404 39 I HA 0.163 4.333 4.170 0.000 0.000 0.293 39 I C 0.482 176.671 176.117 0.119 0.000 0.992 39 I CA -0.879 60.422 61.300 0.002 0.000 1.149 39 I CB 1.151 39.151 38.000 0.000 0.000 1.315 39 I HN 0.532 nan 8.210 nan 0.000 0.446 40 I N 4.891 125.532 120.570 0.117 0.000 2.618 40 I HA -0.046 4.124 4.170 0.000 0.000 0.284 40 I C 0.848 177.086 176.117 0.201 0.000 1.146 40 I CA -0.065 61.351 61.300 0.195 0.000 1.425 40 I CB 0.066 38.199 38.000 0.221 0.000 1.383 40 I HN 0.535 nan 8.210 nan 0.000 0.562 41 N N 6.771 125.609 118.700 0.230 0.000 2.406 41 N HA 0.054 4.795 4.740 0.000 0.000 0.265 41 N C 0.246 175.846 175.510 0.150 0.000 1.203 41 N CA 0.192 53.328 53.050 0.144 0.000 0.945 41 N CB 0.461 39.048 38.487 0.167 0.000 1.165 41 N HN 0.579 nan 8.380 nan 0.000 0.485 42 L N 2.635 123.929 121.223 0.118 0.000 2.660 42 L HA 0.110 4.450 4.340 0.000 0.000 0.238 42 L C 1.258 178.195 176.870 0.112 0.000 1.161 42 L CA 0.266 55.209 54.840 0.171 0.000 0.937 42 L CB -0.135 42.044 42.059 0.198 0.000 1.122 42 L HN 0.661 nan 8.230 nan 0.000 0.435 43 E N -0.392 119.840 120.200 0.053 0.000 2.276 43 E HA -0.103 4.247 4.350 0.000 0.000 0.193 43 E C 1.233 177.846 176.600 0.023 0.000 0.983 43 E CA 0.331 56.742 56.400 0.018 0.000 0.861 43 E CB 0.328 30.013 29.700 -0.026 0.000 0.817 43 E HN 0.006 nan 8.360 nan 0.000 0.485 44 K N 0.499 120.939 120.400 0.066 0.000 2.506 44 K HA 0.159 4.479 4.320 0.000 0.000 0.204 44 K C 0.854 177.523 176.600 0.114 0.000 1.045 44 K CA 0.243 56.580 56.287 0.083 0.000 1.074 44 K CB 0.283 32.857 32.500 0.124 0.000 0.842 44 K HN -0.149 nan 8.250 nan 0.000 0.514 45 T N -0.838 113.755 114.554 0.066 0.000 3.051 45 T HA -0.025 4.326 4.350 0.000 0.000 0.255 45 T C 1.546 175.963 174.700 -0.471 0.000 1.085 45 T CA 0.933 63.048 62.100 0.024 0.000 1.109 45 T CB 0.192 69.212 68.868 0.253 0.000 0.921 45 T HN 0.101 nan 8.240 nan 0.000 0.488 46 V N 2.863 122.439 119.914 -0.564 0.000 2.270 46 V HA -0.012 4.108 4.120 0.000 0.000 0.245 46 V C -1.096 174.375 176.094 -1.038 0.000 1.043 46 V CA 1.348 62.956 62.300 -1.153 0.000 1.014 46 V CB -1.167 30.489 31.823 -0.278 0.000 0.645 46 V HN 0.255 nan 8.190 nan 0.000 0.447 47 P HA -0.130 nan 4.420 nan 0.000 0.220 47 P C 1.651 178.832 177.300 -0.198 0.000 1.144 47 P CA 1.626 64.595 63.100 -0.220 0.000 0.800 47 P CB -0.283 31.365 31.700 -0.087 0.000 0.772 48 M N -3.038 116.381 119.600 -0.302 0.000 2.691 48 M HA 0.058 4.538 4.480 0.000 0.000 0.227 48 M C 0.550 176.948 176.300 0.163 0.000 1.120 48 M CA 0.817 56.079 55.300 -0.063 0.000 1.034 48 M CB -0.541 32.042 32.600 -0.029 0.000 1.675 48 M HN -0.091 nan 8.290 nan 0.000 0.514 49 F N 0.767 120.790 119.950 0.120 0.000 2.315 49 F HA 0.121 4.648 4.527 0.000 0.000 0.284 49 F C 1.541 177.389 175.800 0.082 0.000 1.049 49 F CA 0.477 58.600 58.000 0.205 0.000 1.323 49 F CB -0.803 38.307 39.000 0.184 0.000 1.113 49 F HN 0.213 nan 8.300 nan 0.000 0.544 50 N N -0.281 118.532 118.700 0.187 0.000 2.238 50 N HA 0.008 4.748 4.740 0.000 0.000 0.222 50 N C 1.300 176.805 175.510 -0.009 0.000 1.133 50 N CA -0.055 53.024 53.050 0.049 0.000 0.854 50 N CB 0.383 38.889 38.487 0.032 0.000 1.041 50 N HN 0.278 nan 8.380 nan 0.000 0.510 51 E N 0.849 121.045 120.200 -0.006 0.000 2.442 51 E HA 0.124 4.474 4.350 0.000 0.000 0.195 51 E C 0.166 176.644 176.600 -0.202 0.000 1.030 51 E CA 0.158 56.535 56.400 -0.038 0.000 0.869 51 E CB 0.330 30.050 29.700 0.034 0.000 0.857 51 E HN 0.255 nan 8.360 nan 0.000 0.505 52 A N 0.920 123.590 122.820 -0.249 0.000 3.165 52 A HA 0.249 4.570 4.320 0.000 0.000 0.212 52 A C -0.010 177.343 177.584 -0.384 0.000 0.935 52 A CA -0.435 51.300 52.037 -0.504 0.000 1.100 52 A CB 0.479 18.993 19.000 -0.811 0.000 1.260 52 A HN 0.249 nan 8.150 nan 0.000 0.532 53 L N -1.712 119.353 121.223 -0.263 0.000 3.227 53 L HA 0.412 4.752 4.340 0.000 0.000 0.287 53 L C 1.660 178.403 176.870 -0.211 0.000 1.161 53 L CA 1.545 56.236 54.840 -0.248 0.000 1.048 53 L CB 0.306 42.301 42.059 -0.106 0.000 1.541 53 L HN 0.501 nan 8.230 nan 0.000 0.590 54 A N -1.265 121.454 122.820 -0.169 0.000 2.229 54 A HA 0.146 4.466 4.320 0.000 0.000 0.211 54 A C 1.627 179.131 177.584 -0.133 0.000 1.193 54 A CA 0.159 52.119 52.037 -0.128 0.000 0.879 54 A CB 0.192 19.143 19.000 -0.083 0.000 0.911 54 A HN 0.185 nan 8.150 nan 0.000 0.492 55 E N -0.142 119.948 120.200 -0.184 0.000 2.299 55 E HA 0.010 4.360 4.350 0.000 0.000 0.193 55 E C 1.766 178.235 176.600 -0.218 0.000 0.998 55 E CA 0.281 56.581 56.400 -0.166 0.000 0.851 55 E CB -0.010 29.545 29.700 -0.242 0.000 0.795 55 E HN 0.646 nan 8.360 nan 0.000 0.492 56 L N 1.281 122.252 121.223 -0.419 0.000 2.095 56 L HA -0.058 4.282 4.340 0.000 0.000 0.204 56 L C 2.269 178.982 176.870 -0.261 0.000 1.080 56 L CA 0.900 55.420 54.840 -0.532 0.000 0.759 56 L CB -0.227 41.401 42.059 -0.719 0.000 0.914 56 L HN 0.112 nan 8.230 nan 0.000 0.439 57 N N -0.015 118.562 118.700 -0.205 0.000 2.272 57 N HA -0.263 4.478 4.740 0.000 0.000 0.185 57 N C 1.887 177.348 175.510 -0.081 0.000 1.014 57 N CA 0.890 53.864 53.050 -0.128 0.000 0.870 57 N CB 0.092 38.512 38.487 -0.111 0.000 0.975 57 N HN 0.273 nan 8.380 nan 0.000 0.433 58 K N 1.619 121.978 120.400 -0.070 0.000 1.995 58 K HA -0.091 4.229 4.320 0.000 0.000 0.207 58 K C 2.059 178.654 176.600 -0.007 0.000 1.041 58 K CA 1.061 57.331 56.287 -0.028 0.000 0.942 58 K CB -0.360 32.133 32.500 -0.011 0.000 0.731 58 K HN 0.297 nan 8.250 nan 0.000 0.439 59 I N -0.154 120.421 120.570 0.009 0.000 3.241 59 I HA 0.007 4.177 4.170 0.000 0.000 0.280 59 I C 1.489 177.618 176.117 0.020 0.000 1.320 59 I CA 1.039 62.362 61.300 0.040 0.000 1.413 59 I CB -0.163 37.896 38.000 0.099 0.000 1.060 59 I HN 0.038 nan 8.210 nan 0.000 0.500 60 A N 0.369 123.176 122.820 -0.022 0.000 2.589 60 A HA 0.321 4.641 4.320 0.000 0.000 0.283 60 A C 1.926 179.491 177.584 -0.032 0.000 1.187 60 A CA 0.317 52.336 52.037 -0.030 0.000 0.957 60 A CB -0.346 18.613 19.000 -0.068 0.000 1.175 60 A HN 0.396 nan 8.150 nan 0.000 0.532 61 S N -0.567 115.118 115.700 -0.024 0.000 2.478 61 S HA 0.009 4.479 4.470 0.000 0.000 0.222 61 S C 1.408 176.006 174.600 -0.003 0.000 1.008 61 S CA 0.300 58.489 58.200 -0.018 0.000 0.928 61 S CB -0.221 62.969 63.200 -0.017 0.000 0.781 61 S HN 0.308 nan 8.310 nan 0.000 0.518 62 R N 1.837 122.341 120.500 0.007 0.000 2.328 62 R HA 0.304 4.644 4.340 0.000 0.000 0.206 62 R C 0.780 177.095 176.300 0.025 0.000 0.990 62 R CA 0.111 56.223 56.100 0.020 0.000 1.085 62 R CB -1.028 29.291 30.300 0.032 0.000 0.998 62 R HN 0.548 nan 8.270 nan 0.000 0.484 63 K N -0.196 120.211 120.400 0.011 0.000 2.905 63 K HA -0.189 4.131 4.320 0.000 0.000 0.256 63 K C 0.242 176.862 176.600 0.033 0.000 1.008 63 K CA 0.520 56.812 56.287 0.009 0.000 0.752 63 K CB -1.196 31.308 32.500 0.007 0.000 1.216 63 K HN 0.536 nan 8.250 nan 0.000 0.479 64 G N 1.612 110.439 108.800 0.045 0.000 2.583 64 G HA2 -0.129 3.831 3.960 0.000 0.000 0.230 64 G HA3 -0.129 3.831 3.960 0.000 0.000 0.230 64 G C -0.109 174.855 174.900 0.106 0.000 1.249 64 G CA -0.260 44.886 45.100 0.077 0.000 0.857 64 G HN 0.177 nan 8.290 nan 0.000 0.569 65 K N 1.881 122.385 120.400 0.174 0.000 2.336 65 K HA 0.105 4.425 4.320 0.000 0.000 0.290 65 K C 0.338 177.093 176.600 0.259 0.000 1.067 65 K CA 0.372 56.858 56.287 0.332 0.000 0.962 65 K CB 0.346 33.092 32.500 0.411 0.000 1.008 65 K HN 0.428 nan 8.250 nan 0.000 0.467 66 I N 2.626 123.310 120.570 0.190 0.000 2.354 66 I HA 0.427 4.597 4.170 0.000 0.000 0.292 66 I C -0.189 175.921 176.117 -0.012 0.000 0.989 66 I CA -1.065 60.249 61.300 0.023 0.000 1.188 66 I CB 0.988 38.928 38.000 -0.099 0.000 1.342 66 I HN 0.272 nan 8.210 nan 0.000 0.457 67 L N 5.866 127.018 121.223 -0.119 0.000 2.381 67 L HA 0.643 4.984 4.340 0.000 0.000 0.268 67 L C -1.229 175.529 176.870 -0.188 0.000 0.997 67 L CA -0.325 54.513 54.840 -0.003 0.000 0.818 67 L CB 2.232 44.413 42.059 0.204 0.000 1.310 67 L HN 0.383 nan 8.230 nan 0.000 0.416 68 F N 2.628 122.767 119.950 0.315 0.000 2.507 68 F HA 0.738 5.265 4.527 0.000 0.000 0.327 68 F C -0.270 175.678 175.800 0.246 0.000 1.068 68 F CA -0.980 57.177 58.000 0.263 0.000 0.965 68 F CB 1.807 40.961 39.000 0.256 0.000 1.192 68 F HN -0.066 nan 8.300 nan 0.000 0.476 69 V N 0.909 121.013 119.914 0.318 0.000 2.577 69 V HA 0.918 5.038 4.120 0.000 0.000 0.303 69 V C -0.249 175.933 176.094 0.147 0.000 1.042 69 V CA -0.669 61.778 62.300 0.245 0.000 0.872 69 V CB 1.517 33.461 31.823 0.201 0.000 0.998 69 V HN 1.028 nan 8.190 nan 0.000 0.423 70 G N 1.850 110.738 108.800 0.147 0.000 2.702 70 G HA2 0.589 4.549 3.960 0.000 0.000 0.296 70 G HA3 0.589 4.549 3.960 0.000 0.000 0.296 70 G C -0.363 174.544 174.900 0.012 0.000 1.463 70 G CA 0.364 45.496 45.100 0.054 0.000 0.890 70 G HN 0.554 nan 8.290 nan 0.000 0.534 71 T N -0.367 114.151 114.554 -0.060 0.000 3.220 71 T HA 0.093 4.443 4.350 0.000 0.000 0.262 71 T C 0.521 175.131 174.700 -0.150 0.000 0.843 71 T CA -0.362 61.673 62.100 -0.109 0.000 0.838 71 T CB 0.065 68.915 68.868 -0.032 0.000 1.262 71 T HN 0.551 nan 8.240 nan 0.000 0.613 72 K N 3.483 123.727 120.400 -0.260 0.000 2.321 72 K HA 0.004 4.324 4.320 0.000 0.000 0.266 72 K C 1.304 177.812 176.600 -0.153 0.000 1.215 72 K CA 0.062 56.149 56.287 -0.334 0.000 1.225 72 K CB 0.425 32.703 32.500 -0.370 0.000 0.827 72 K HN 0.166 nan 8.250 nan 0.000 0.478 73 R N 3.837 124.280 120.500 -0.094 0.000 2.409 73 R HA -0.416 3.924 4.340 0.000 0.000 0.215 73 R C 1.570 177.848 176.300 -0.037 0.000 0.981 73 R CA 2.952 59.027 56.100 -0.041 0.000 0.691 73 R CB -1.287 29.006 30.300 -0.011 0.000 0.897 73 R HN 0.743 nan 8.270 nan 0.000 0.353 74 A N -0.238 122.558 122.820 -0.040 0.000 1.834 74 A HA 0.152 4.472 4.320 0.000 0.000 0.216 74 A C 2.080 179.647 177.584 -0.029 0.000 1.203 74 A CA 2.186 54.208 52.037 -0.026 0.000 0.621 74 A CB -1.120 17.866 19.000 -0.023 0.000 0.841 74 A HN 0.916 nan 8.150 nan 0.000 0.446 75 A N 0.130 122.923 122.820 -0.045 0.000 2.929 75 A HA 0.437 4.757 4.320 0.000 0.000 0.279 75 A C 1.599 179.162 177.584 -0.034 0.000 1.418 75 A CA 0.744 52.760 52.037 -0.036 0.000 1.035 75 A CB -0.814 18.163 19.000 -0.039 0.000 1.047 75 A HN 0.810 nan 8.150 nan 0.000 0.609 76 S N -0.837 114.840 115.700 -0.039 0.000 2.436 76 S HA -0.131 4.340 4.470 0.000 0.000 0.228 76 S C 1.654 176.256 174.600 0.004 0.000 1.014 76 S CA 0.853 59.026 58.200 -0.045 0.000 0.950 76 S CB -0.163 62.986 63.200 -0.084 0.000 0.784 76 S HN 0.722 nan 8.310 nan 0.000 0.504 77 E N 2.293 122.498 120.200 0.008 0.000 2.001 77 E HA -0.121 4.229 4.350 0.000 0.000 0.193 77 E C 2.288 178.895 176.600 0.011 0.000 0.994 77 E CA 1.048 57.460 56.400 0.021 0.000 0.815 77 E CB -0.686 29.020 29.700 0.009 0.000 0.770 77 E HN 0.505 nan 8.360 nan 0.000 0.453 78 A N 1.550 124.363 122.820 -0.012 0.000 1.954 78 A HA -0.285 4.035 4.320 0.000 0.000 0.222 78 A C 2.540 180.080 177.584 -0.074 0.000 1.199 78 A CA 3.067 55.080 52.037 -0.040 0.000 0.657 78 A CB -1.609 17.372 19.000 -0.032 0.000 0.823 78 A HN 0.414 nan 8.150 nan 0.000 0.463 79 V N -0.254 119.647 119.914 -0.021 0.000 2.277 79 V HA -0.410 3.710 4.120 0.000 0.000 0.253 79 V C 2.320 178.256 176.094 -0.264 0.000 1.067 79 V CA 2.881 65.173 62.300 -0.014 0.000 1.047 79 V CB -1.354 30.594 31.823 0.208 0.000 0.649 79 V HN 0.842 nan 8.190 nan 0.000 0.447 80 K N 0.284 120.654 120.400 -0.051 0.000 2.167 80 K HA -0.114 4.206 4.320 0.000 0.000 0.203 80 K C 1.668 178.068 176.600 -0.333 0.000 1.052 80 K CA 1.646 57.828 56.287 -0.175 0.000 0.956 80 K CB -0.475 32.204 32.500 0.298 0.000 0.735 80 K HN 0.431 nan 8.250 nan 0.000 0.451 81 D N 1.780 122.054 120.400 -0.211 0.000 2.117 81 D HA -0.069 4.572 4.640 0.000 0.000 0.198 81 D C 1.700 177.837 176.300 -0.271 0.000 0.982 81 D CA 1.636 55.525 54.000 -0.184 0.000 0.828 81 D CB -0.152 40.581 40.800 -0.112 0.000 0.967 81 D HN 0.429 nan 8.370 nan 0.000 0.464 82 A N -0.389 122.226 122.820 -0.341 0.000 2.278 82 A HA 0.475 4.795 4.320 0.000 0.000 0.212 82 A C 1.708 178.899 177.584 -0.654 0.000 1.213 82 A CA 0.975 52.782 52.037 -0.384 0.000 0.840 82 A CB -0.012 18.815 19.000 -0.289 0.000 0.866 82 A HN 0.194 nan 8.150 nan 0.000 0.489 83 A N -0.036 122.283 122.820 -0.835 0.000 2.011 83 A HA 0.269 4.589 4.320 0.000 0.000 0.204 83 A C 1.820 179.027 177.584 -0.628 0.000 1.520 83 A CA 0.618 51.955 52.037 -1.166 0.000 0.819 83 A CB -0.660 16.938 19.000 -2.337 0.000 1.087 83 A HN 0.841 nan 8.150 nan 0.000 0.526 84 L N -1.046 119.898 121.223 -0.464 0.000 2.450 84 L HA 0.090 4.430 4.340 0.000 0.000 0.224 84 L C 0.401 177.174 176.870 -0.161 0.000 1.149 84 L CA 1.155 55.902 54.840 -0.155 0.000 0.816 84 L CB -0.507 41.528 42.059 -0.040 0.000 0.932 84 L HN 0.093 nan 8.230 nan 0.000 0.449 85 S N 0.888 116.445 115.700 -0.237 0.000 4.117 85 S HA 0.264 4.734 4.470 0.000 0.000 0.191 85 S C -0.057 174.454 174.600 -0.150 0.000 1.308 85 S CA 0.134 58.224 58.200 -0.182 0.000 0.906 85 S CB -1.249 61.826 63.200 -0.208 0.000 1.565 85 S HN 0.666 nan 8.310 nan 0.000 0.439 86 C N 0.211 119.444 119.300 -0.112 0.000 2.709 86 C HA -0.122 4.339 4.460 0.000 0.000 0.224 86 C C 1.480 176.413 174.990 -0.094 0.000 1.046 86 C CA -0.659 58.308 59.018 -0.085 0.000 1.085 86 C CB -0.515 27.185 27.740 -0.066 0.000 1.334 86 C HN 0.619 nan 8.230 nan 0.000 0.440 87 D N 0.028 120.365 120.400 -0.106 0.000 2.106 87 D HA -0.079 4.561 4.640 0.000 0.000 0.194 87 D C 0.345 176.466 176.300 -0.299 0.000 0.988 87 D CA 2.179 56.066 54.000 -0.190 0.000 0.845 87 D CB -0.370 40.317 40.800 -0.188 0.000 0.990 87 D HN 0.723 nan 8.370 nan 0.000 0.448 88 Q N 0.217 119.883 119.800 -0.224 0.000 3.019 88 Q HA -0.224 4.116 4.340 0.000 0.000 0.077 88 Q C -0.032 175.971 176.000 0.005 0.000 1.589 88 Q CA 0.074 55.895 55.803 0.030 0.000 0.362 88 Q CB -0.724 28.202 28.738 0.315 0.000 0.627 88 Q HN 0.246 nan 8.270 nan 0.000 0.332 89 F N 3.252 123.426 119.950 0.373 0.000 2.075 89 F HA 0.641 5.168 4.527 0.000 0.000 0.252 89 F C 0.918 177.149 175.800 0.718 0.000 1.007 89 F CA -0.262 57.982 58.000 0.407 0.000 1.170 89 F CB 0.193 39.336 39.000 0.239 0.000 1.844 89 F HN 0.583 nan 8.300 nan 0.000 0.548 90 F N -3.816 116.408 119.950 0.457 0.000 3.180 90 F HA 0.546 5.073 4.527 0.000 0.000 0.332 90 F C -2.448 173.477 175.800 0.208 0.000 1.054 90 F CA -1.721 56.512 58.000 0.387 0.000 0.840 90 F CB 0.453 39.692 39.000 0.397 0.000 1.788 90 F HN 0.268 nan 8.300 nan 0.000 0.435 91 V N 1.650 121.529 119.914 -0.059 0.000 3.012 91 V HA 0.467 4.587 4.120 0.000 0.000 0.307 91 V C -1.242 174.827 176.094 -0.041 0.000 1.166 91 V CA -0.419 61.732 62.300 -0.248 0.000 0.974 91 V CB 2.149 33.855 31.823 -0.196 0.000 1.040 91 V HN 1.036 nan 8.190 nan 0.000 0.428 92 N N 0.870 119.536 118.700 -0.056 0.000 2.475 92 N HA 0.246 4.986 4.740 0.000 0.000 0.272 92 N C -0.752 174.662 175.510 -0.161 0.000 1.482 92 N CA -0.407 52.648 53.050 0.008 0.000 0.863 92 N CB 0.085 38.627 38.487 0.092 0.000 1.400 92 N HN 0.760 nan 8.380 nan 0.000 0.489 93 H N 1.458 120.512 119.070 -0.027 0.000 3.277 93 H HA 0.378 4.934 4.556 0.000 0.000 0.329 93 H C -0.587 174.734 175.328 -0.012 0.000 1.034 93 H CA -0.562 55.481 56.048 -0.009 0.000 1.530 93 H CB 1.186 30.928 29.762 -0.034 0.000 1.837 93 H HN 0.166 nan 8.280 nan 0.000 0.493 94 R N 0.701 121.273 120.500 0.121 0.000 1.711 94 R HA -0.249 4.091 4.340 0.000 0.000 0.305 94 R C -1.164 175.199 176.300 0.104 0.000 1.357 94 R CA 0.440 56.620 56.100 0.133 0.000 1.372 94 R CB -0.814 29.552 30.300 0.111 0.000 3.682 94 R HN 0.650 nan 8.270 nan 0.000 0.359 95 W N 2.802 124.126 121.300 0.040 0.000 2.316 95 W HA 0.480 5.140 4.660 0.000 0.000 0.308 95 W C 0.277 176.808 176.519 0.020 0.000 1.106 95 W CA -0.616 56.744 57.345 0.026 0.000 1.262 95 W CB 0.829 30.301 29.460 0.020 0.000 1.233 95 W HN 0.434 nan 8.180 nan 0.000 0.447 96 L N 4.706 125.938 121.223 0.015 0.000 2.326 96 L HA 0.433 4.773 4.340 0.000 0.000 0.278 96 L C 1.255 178.237 176.870 0.186 0.000 1.092 96 L CA -0.739 54.136 54.840 0.058 0.000 0.810 96 L CB 0.708 42.731 42.059 -0.061 0.000 1.153 96 L HN 0.536 nan 8.230 nan 0.000 0.439 97 G N 1.334 110.233 108.800 0.166 0.000 2.202 97 G HA2 0.307 4.267 3.960 0.000 0.000 0.251 97 G HA3 0.307 4.267 3.960 0.000 0.000 0.251 97 G C 0.971 175.967 174.900 0.161 0.000 1.219 97 G CA 0.457 45.661 45.100 0.173 0.000 0.943 97 G HN 1.086 nan 8.290 nan 0.000 0.465 98 G N 2.521 111.452 108.800 0.218 0.000 2.143 98 G HA2 -0.356 3.604 3.960 0.000 0.000 0.248 98 G HA3 -0.356 3.604 3.960 0.000 0.000 0.248 98 G C 1.342 176.349 174.900 0.178 0.000 0.991 98 G CA 0.834 46.042 45.100 0.180 0.000 0.689 98 G HN 0.665 nan 8.290 nan 0.000 0.522 99 M N -1.036 118.663 119.600 0.166 0.000 2.088 99 M HA -0.150 4.330 4.480 0.000 0.000 0.256 99 M C 2.533 178.860 176.300 0.045 0.000 1.071 99 M CA 2.095 57.385 55.300 -0.016 0.000 1.097 99 M CB -0.339 31.959 32.600 -0.502 0.000 1.315 99 M HN 0.324 nan 8.290 nan 0.000 0.406 100 L N -0.611 120.692 121.223 0.133 0.000 2.027 100 L HA -0.160 4.180 4.340 0.000 0.000 0.206 100 L C 2.740 179.662 176.870 0.086 0.000 1.074 100 L CA 2.262 57.114 54.840 0.021 0.000 0.745 100 L CB -1.316 40.813 42.059 0.117 0.000 0.898 100 L HN 0.436 nan 8.230 nan 0.000 0.433 101 T N -1.923 112.717 114.554 0.144 0.000 2.815 101 T HA -0.114 4.236 4.350 0.000 0.000 0.244 101 T C 1.700 176.509 174.700 0.181 0.000 1.040 101 T CA 0.866 63.053 62.100 0.145 0.000 1.176 101 T CB -0.304 68.625 68.868 0.101 0.000 0.880 101 T HN 0.140 nan 8.240 nan 0.000 0.414 102 N N 0.227 119.017 118.700 0.150 0.000 2.651 102 N HA -0.057 4.683 4.740 0.000 0.000 0.193 102 N C 1.017 176.627 175.510 0.168 0.000 1.149 102 N CA 0.385 53.509 53.050 0.123 0.000 0.933 102 N CB -0.812 37.729 38.487 0.090 0.000 0.974 102 N HN 0.589 nan 8.380 nan 0.000 0.448 103 W N 1.789 123.087 121.300 -0.004 0.000 2.258 103 W HA -0.352 4.308 4.660 0.000 0.000 0.302 103 W C 1.502 178.004 176.519 -0.028 0.000 1.241 103 W CA 1.734 59.063 57.345 -0.025 0.000 1.246 103 W CB -0.268 29.177 29.460 -0.025 0.000 1.134 103 W HN 0.175 nan 8.180 nan 0.000 0.531 104 K N -1.753 118.658 120.400 0.019 0.000 1.987 104 K HA -0.178 4.142 4.320 0.000 0.000 0.216 104 K C 1.779 178.313 176.600 -0.109 0.000 1.051 104 K CA 2.261 58.479 56.287 -0.114 0.000 0.942 104 K CB -1.278 31.196 32.500 -0.042 0.000 0.722 104 K HN 0.033 nan 8.250 nan 0.000 0.444 105 T N 1.187 115.718 114.554 -0.039 0.000 3.118 105 T HA 0.019 4.369 4.350 0.000 0.000 0.260 105 T C 1.846 176.529 174.700 -0.030 0.000 1.139 105 T CA 0.379 62.458 62.100 -0.035 0.000 1.085 105 T CB 0.074 68.936 68.868 -0.010 0.000 0.934 105 T HN -0.035 nan 8.240 nan 0.000 0.518 106 V N 1.258 121.165 119.914 -0.011 0.000 2.809 106 V HA -0.004 4.116 4.120 0.000 0.000 0.256 106 V C 2.284 178.352 176.094 -0.044 0.000 1.080 106 V CA 1.288 63.595 62.300 0.012 0.000 1.102 106 V CB -0.463 31.435 31.823 0.124 0.000 0.705 106 V HN 0.346 nan 8.190 nan 0.000 0.475 107 R N -0.432 119.985 120.500 -0.138 0.000 2.310 107 R HA 0.045 4.385 4.340 0.000 0.000 0.202 107 R C 1.968 178.196 176.300 -0.121 0.000 0.933 107 R CA 0.099 56.090 56.100 -0.183 0.000 1.054 107 R CB -0.004 30.091 30.300 -0.342 0.000 0.985 107 R HN 0.440 nan 8.270 nan 0.000 0.489 108 Q N -0.514 119.232 119.800 -0.089 0.000 2.500 108 Q HA 0.034 4.374 4.340 0.000 0.000 0.213 108 Q C 0.660 176.628 176.000 -0.053 0.000 0.974 108 Q CA 1.010 56.774 55.803 -0.066 0.000 0.918 108 Q CB 0.618 29.326 28.738 -0.050 0.000 0.980 108 Q HN 0.111 nan 8.270 nan 0.000 0.505 109 S N -0.790 114.878 115.700 -0.053 0.000 2.780 109 S HA 0.306 4.777 4.470 0.000 0.000 0.248 109 S C 1.307 175.879 174.600 -0.047 0.000 1.036 109 S CA -0.340 57.833 58.200 -0.046 0.000 1.061 109 S CB 0.580 63.757 63.200 -0.039 0.000 1.037 109 S HN 0.213 nan 8.310 nan 0.000 0.584 110 I N 0.791 121.328 120.570 -0.055 0.000 3.427 110 I HA 0.137 4.307 4.170 0.000 0.000 0.288 110 I C 2.237 178.323 176.117 -0.051 0.000 1.249 110 I CA 0.666 61.938 61.300 -0.048 0.000 1.421 110 I CB 0.075 38.042 38.000 -0.055 0.000 1.086 110 I HN 0.127 nan 8.210 nan 0.000 0.448 111 K N 1.231 121.594 120.400 -0.060 0.000 2.128 111 K HA -0.062 4.258 4.320 0.000 0.000 0.202 111 K C 2.231 178.805 176.600 -0.044 0.000 1.050 111 K CA 0.531 56.786 56.287 -0.053 0.000 0.966 111 K CB 0.220 32.684 32.500 -0.060 0.000 0.759 111 K HN -0.058 nan 8.250 nan 0.000 0.454 112 R N 1.398 121.872 120.500 -0.044 0.000 2.159 112 R HA -0.104 4.236 4.340 0.000 0.000 0.237 112 R C 2.215 178.488 176.300 -0.045 0.000 1.131 112 R CA 0.989 57.065 56.100 -0.041 0.000 0.982 112 R CB -0.328 29.948 30.300 -0.039 0.000 0.868 112 R HN 0.275 nan 8.270 nan 0.000 0.453 113 L N 0.737 121.933 121.223 -0.044 0.000 1.988 113 L HA -0.187 4.153 4.340 0.000 0.000 0.207 113 L C 2.148 178.994 176.870 -0.041 0.000 1.071 113 L CA 2.041 56.854 54.840 -0.045 0.000 0.744 113 L CB -0.395 41.641 42.059 -0.039 0.000 0.893 113 L HN 0.236 nan 8.230 nan 0.000 0.433 114 K N -0.524 119.857 120.400 -0.032 0.000 2.103 114 K HA -0.148 4.172 4.320 0.000 0.000 0.204 114 K C 0.863 177.445 176.600 -0.029 0.000 1.052 114 K CA 1.306 57.579 56.287 -0.024 0.000 0.945 114 K CB -0.590 31.901 32.500 -0.015 0.000 0.722 114 K HN 0.448 nan 8.250 nan 0.000 0.443 115 D N 0.995 121.375 120.400 -0.032 0.000 2.870 115 D HA 0.051 4.691 4.640 0.000 0.000 0.241 115 D C 0.893 177.167 176.300 -0.044 0.000 1.234 115 D CA -0.136 53.846 54.000 -0.031 0.000 0.844 115 D CB 0.300 41.086 40.800 -0.025 0.000 1.051 115 D HN 0.361 nan 8.370 nan 0.000 0.469 116 L N -1.077 120.110 121.223 -0.060 0.000 2.567 116 L HA 0.127 4.467 4.340 0.000 0.000 0.228 116 L C 1.967 178.764 176.870 -0.122 0.000 1.046 116 L CA -0.200 54.585 54.840 -0.093 0.000 1.013 116 L CB 0.368 42.373 42.059 -0.091 0.000 1.944 116 L HN -0.009 nan 8.230 nan 0.000 0.510 117 E N 0.356 120.500 120.200 -0.092 0.000 2.333 117 E HA -0.182 4.168 4.350 0.000 0.000 0.198 117 E C 1.379 177.934 176.600 -0.075 0.000 1.007 117 E CA 1.839 58.187 56.400 -0.088 0.000 0.845 117 E CB 0.215 29.881 29.700 -0.055 0.000 0.766 117 E HN 0.520 nan 8.360 nan 0.000 0.507 118 T N -2.698 111.821 114.554 -0.059 0.000 3.069 118 T HA 0.126 4.476 4.350 0.000 0.000 0.252 118 T C 1.522 176.200 174.700 -0.037 0.000 1.053 118 T CA -0.255 61.823 62.100 -0.036 0.000 0.964 118 T CB 0.514 69.371 68.868 -0.018 0.000 1.005 118 T HN -0.079 nan 8.240 nan 0.000 0.532 119 Q N 1.560 121.315 119.800 -0.075 0.000 2.250 119 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 119 Q C 2.660 178.579 176.000 -0.135 0.000 0.941 119 Q CA 1.346 57.111 55.803 -0.064 0.000 0.872 119 Q CB 0.093 28.786 28.738 -0.075 0.000 0.965 119 Q HN 0.755 nan 8.270 nan 0.000 0.480 120 S N 0.644 116.142 115.700 -0.337 0.000 2.368 120 S HA -0.186 4.284 4.470 0.000 0.000 0.224 120 S C 1.923 176.504 174.600 -0.031 0.000 1.029 120 S CA 1.078 58.908 58.200 -0.616 0.000 0.988 120 S CB -0.219 62.672 63.200 -0.515 0.000 0.838 120 S HN 0.223 nan 8.310 nan 0.000 0.462 121 Q N 2.018 121.815 119.800 -0.005 0.000 1.990 121 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 121 Q C -0.064 175.998 176.000 0.104 0.000 0.980 121 Q CA 1.553 57.393 55.803 0.061 0.000 0.832 121 Q CB -1.036 27.715 28.738 0.023 0.000 0.897 121 Q HN 0.518 nan 8.270 nan 0.000 0.427 122 D N 0.196 120.647 120.400 0.085 0.000 2.472 122 D HA 0.049 4.689 4.640 0.000 0.000 0.248 122 D C -0.071 176.316 176.300 0.146 0.000 1.174 122 D CA 0.517 54.570 54.000 0.089 0.000 0.883 122 D CB 0.603 41.441 40.800 0.063 0.000 1.149 122 D HN 0.360 nan 8.370 nan 0.000 0.488 123 G N 2.987 111.846 108.800 0.100 0.000 3.180 123 G HA2 -0.027 3.933 3.960 0.000 0.000 0.246 123 G HA3 -0.027 3.933 3.960 0.000 0.000 0.246 123 G C 0.905 175.833 174.900 0.047 0.000 0.939 123 G CA -0.012 45.131 45.100 0.072 0.000 1.920 123 G HN 0.512 nan 8.290 nan 0.000 0.612 124 T N -0.406 114.209 114.554 0.102 0.000 3.043 124 T HA 0.155 4.505 4.350 0.000 0.000 0.272 124 T C 1.359 176.125 174.700 0.110 0.000 0.990 124 T CA -0.050 62.095 62.100 0.074 0.000 0.897 124 T CB -0.075 68.835 68.868 0.071 0.000 1.111 124 T HN 0.446 nan 8.240 nan 0.000 0.529 125 F N 1.045 120.993 119.950 -0.003 0.000 2.717 125 F HA 0.289 4.816 4.527 0.000 0.000 0.295 125 F C 1.418 177.216 175.800 -0.003 0.000 1.117 125 F CA 0.361 58.359 58.000 -0.004 0.000 1.361 125 F CB -0.077 38.921 39.000 -0.004 0.000 1.112 125 F HN 0.085 nan 8.300 nan 0.000 0.594 126 D N 1.391 121.284 120.400 -0.846 0.000 2.347 126 D HA -0.078 4.562 4.640 0.000 0.000 0.215 126 D C 0.625 176.715 176.300 -0.349 0.000 0.976 126 D CA 0.436 53.955 54.000 -0.801 0.000 0.884 126 D CB -0.402 40.036 40.800 -0.602 0.000 0.915 126 D HN 0.529 nan 8.370 nan 0.000 0.526 127 K N 0.791 121.064 120.400 -0.211 0.000 2.156 127 K HA 0.510 4.830 4.320 0.000 0.000 0.271 127 K C -0.646 175.904 176.600 -0.082 0.000 0.995 127 K CA -1.074 55.144 56.287 -0.115 0.000 0.890 127 K CB 1.329 33.788 32.500 -0.069 0.000 1.073 127 K HN 0.094 nan 8.250 nan 0.000 0.454 128 L N 0.964 122.151 121.223 -0.060 0.000 2.508 128 L HA -0.091 4.249 4.340 0.000 0.000 0.410 128 L C -0.570 176.277 176.870 -0.038 0.000 1.005 128 L CA 0.890 55.709 54.840 -0.034 0.000 1.100 128 L CB -1.405 40.646 42.059 -0.013 0.000 1.363 128 L HN 1.074 nan 8.230 nan 0.000 0.744 129 T N 1.865 116.405 114.554 -0.023 0.000 2.908 129 T HA 0.200 4.550 4.350 0.000 0.000 0.325 129 T C 1.065 175.760 174.700 -0.008 0.000 1.092 129 T CA 0.563 62.652 62.100 -0.019 0.000 1.125 129 T CB 0.578 69.440 68.868 -0.011 0.000 1.016 129 T HN 0.801 nan 8.240 nan 0.000 0.550 130 K N 0.406 120.803 120.400 -0.006 0.000 2.525 130 K HA 0.012 4.332 4.320 0.000 0.000 0.192 130 K C 0.980 177.592 176.600 0.020 0.000 1.029 130 K CA 0.172 56.467 56.287 0.013 0.000 1.029 130 K CB -0.011 32.497 32.500 0.013 0.000 0.814 130 K HN 0.428 nan 8.250 nan 0.000 0.503 131 K N 2.196 122.604 120.400 0.012 0.000 2.480 131 K HA 0.001 4.321 4.320 0.000 0.000 0.241 131 K C -0.002 176.607 176.600 0.015 0.000 1.261 131 K CA 0.394 56.689 56.287 0.013 0.000 1.193 131 K CB -0.385 32.120 32.500 0.007 0.000 1.598 131 K HN 0.108 nan 8.250 nan 0.000 0.278 132 E N -0.662 119.553 120.200 0.024 0.000 1.903 132 E HA -0.127 4.223 4.350 0.000 0.000 0.264 132 E C 1.084 177.716 176.600 0.053 0.000 1.059 132 E CA 0.727 57.145 56.400 0.030 0.000 1.881 132 E CB -1.328 28.386 29.700 0.023 0.000 3.462 132 E HN 0.250 nan 8.360 nan 0.000 1.017 133 A N 2.385 125.242 122.820 0.062 0.000 1.852 133 A HA -0.169 4.151 4.320 0.000 0.000 0.217 133 A C 2.165 179.829 177.584 0.133 0.000 1.215 133 A CA 2.312 54.420 52.037 0.120 0.000 0.641 133 A CB -1.089 17.954 19.000 0.070 0.000 0.838 133 A HN 0.298 nan 8.150 nan 0.000 0.450 134 L N -0.696 120.581 121.223 0.090 0.000 2.261 134 L HA -0.162 4.178 4.340 0.000 0.000 0.216 134 L C 2.466 179.366 176.870 0.050 0.000 1.114 134 L CA 0.980 55.865 54.840 0.075 0.000 0.777 134 L CB -0.204 41.885 42.059 0.050 0.000 0.910 134 L HN 0.473 nan 8.230 nan 0.000 0.440 135 M N -1.319 118.307 119.600 0.043 0.000 2.623 135 M HA -0.199 4.281 4.480 0.000 0.000 0.258 135 M C 1.617 177.929 176.300 0.020 0.000 1.067 135 M CA 1.071 56.386 55.300 0.026 0.000 1.068 135 M CB -0.262 32.351 32.600 0.023 0.000 1.409 135 M HN 0.157 nan 8.290 nan 0.000 0.504 136 R N -1.027 119.495 120.500 0.036 0.000 2.237 136 R HA 0.115 4.455 4.340 0.000 0.000 0.195 136 R C 2.039 178.319 176.300 -0.033 0.000 0.956 136 R CA 0.815 56.917 56.100 0.003 0.000 1.029 136 R CB -0.900 29.416 30.300 0.027 0.000 0.972 136 R HN 0.164 nan 8.270 nan 0.000 0.493 137 T N 0.407 114.960 114.554 -0.001 0.000 2.639 137 T HA -0.120 4.230 4.350 0.000 0.000 0.261 137 T C 1.730 176.415 174.700 -0.026 0.000 1.053 137 T CA 1.516 63.605 62.100 -0.017 0.000 1.158 137 T CB -0.187 68.693 68.868 0.020 0.000 0.863 137 T HN 0.066 nan 8.240 nan 0.000 0.413 138 R N 1.233 121.726 120.500 -0.012 0.000 2.174 138 R HA -0.190 4.150 4.340 0.000 0.000 0.253 138 R C 2.096 178.377 176.300 -0.031 0.000 1.165 138 R CA 1.958 58.047 56.100 -0.018 0.000 0.984 138 R CB -0.402 29.893 30.300 -0.009 0.000 0.873 138 R HN 0.447 nan 8.270 nan 0.000 0.456 139 E N -0.159 120.021 120.200 -0.033 0.000 2.007 139 E HA -0.197 4.153 4.350 0.000 0.000 0.203 139 E C 1.819 178.385 176.600 -0.058 0.000 1.020 139 E CA 2.230 58.604 56.400 -0.043 0.000 0.845 139 E CB -0.303 29.369 29.700 -0.047 0.000 0.779 139 E HN 0.362 nan 8.360 nan 0.000 0.466 140 L N 0.542 121.723 121.223 -0.071 0.000 1.994 140 L HA -0.192 4.148 4.340 0.000 0.000 0.208 140 L C 2.742 179.568 176.870 -0.073 0.000 1.071 140 L CA 1.795 56.588 54.840 -0.080 0.000 0.745 140 L CB -1.160 40.838 42.059 -0.102 0.000 0.892 140 L HN 0.389 nan 8.230 nan 0.000 0.431 141 E N 0.707 120.868 120.200 -0.065 0.000 2.068 141 E HA -0.329 4.021 4.350 0.000 0.000 0.207 141 E C 2.227 178.779 176.600 -0.081 0.000 1.032 141 E CA 1.641 58.004 56.400 -0.062 0.000 0.839 141 E CB -0.308 29.365 29.700 -0.044 0.000 0.758 141 E HN 0.245 nan 8.360 nan 0.000 0.457 142 K N 0.905 121.260 120.400 -0.075 0.000 1.967 142 K HA -0.126 4.194 4.320 0.000 0.000 0.212 142 K C 2.466 179.003 176.600 -0.104 0.000 1.044 142 K CA 1.405 57.638 56.287 -0.091 0.000 0.942 142 K CB -0.807 31.655 32.500 -0.064 0.000 0.726 142 K HN 0.322 nan 8.250 nan 0.000 0.440 143 L N 1.411 122.586 121.223 -0.081 0.000 2.077 143 L HA -0.252 4.088 4.340 0.000 0.000 0.231 143 L C 0.797 177.610 176.870 -0.096 0.000 1.100 143 L CA 1.786 56.579 54.840 -0.079 0.000 0.819 143 L CB -0.357 41.662 42.059 -0.067 0.000 0.913 143 L HN 0.232 nan 8.230 nan 0.000 0.446 144 E N 0.033 120.174 120.200 -0.098 0.000 2.676 144 E HA 0.009 4.359 4.350 0.000 0.000 0.318 144 E C 0.378 176.887 176.600 -0.153 0.000 1.514 144 E CA 0.123 56.460 56.400 -0.105 0.000 1.667 144 E CB -0.314 29.339 29.700 -0.079 0.000 1.336 144 E HN 0.454 nan 8.360 nan 0.000 0.492 145 N N -0.968 117.616 118.700 -0.194 0.000 2.652 145 N HA -0.044 4.697 4.740 0.000 0.000 0.226 145 N C 1.271 176.668 175.510 -0.188 0.000 1.023 145 N CA 0.653 53.500 53.050 -0.338 0.000 1.126 145 N CB 0.342 38.573 38.487 -0.427 0.000 1.476 145 N HN 0.147 nan 8.380 nan 0.000 0.537 146 S N 1.114 116.741 115.700 -0.121 0.000 2.436 146 S HA 0.091 4.561 4.470 0.000 0.000 0.228 146 S C 1.710 176.211 174.600 -0.164 0.000 1.014 146 S CA 0.417 58.554 58.200 -0.106 0.000 0.950 146 S CB -0.311 62.819 63.200 -0.117 0.000 0.784 146 S HN 0.214 nan 8.310 nan 0.000 0.504 147 L N 2.159 123.299 121.223 -0.139 0.000 2.711 147 L HA 0.137 4.477 4.340 0.000 0.000 0.242 147 L C 2.209 179.004 176.870 -0.126 0.000 1.153 147 L CA -0.082 54.688 54.840 -0.118 0.000 0.898 147 L CB -1.093 40.916 42.059 -0.084 0.000 1.044 147 L HN 0.451 nan 8.230 nan 0.000 0.437 148 G N 0.464 109.158 108.800 -0.177 0.000 2.950 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.190 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.190 148 G C 1.047 175.822 174.900 -0.207 0.000 1.458 148 G CA 0.459 45.439 45.100 -0.199 0.000 0.800 148 G HN 0.446 nan 8.290 nan 0.000 0.685 149 G N -0.406 108.094 108.800 -0.499 0.000 3.455 149 G HA2 0.409 4.369 3.960 0.000 0.000 0.250 149 G HA3 0.409 4.369 3.960 0.000 0.000 0.250 149 G C -0.062 174.867 174.900 0.049 0.000 1.071 149 G CA -0.207 44.770 45.100 -0.204 0.000 1.812 149 G HN 0.508 nan 8.290 nan 0.000 0.643 150 I N -0.193 120.401 120.570 0.041 0.000 2.719 150 I HA 0.144 4.314 4.170 0.000 0.000 0.319 150 I C 1.143 177.303 176.117 0.072 0.000 1.522 150 I CA -0.404 60.955 61.300 0.099 0.000 0.785 150 I CB 0.142 38.137 38.000 -0.008 0.000 2.022 150 I HN 0.302 nan 8.210 nan 0.000 0.579 151 K N -0.139 120.323 120.400 0.104 0.000 2.487 151 K HA 0.284 4.604 4.320 0.000 0.000 0.192 151 K C -0.246 176.406 176.600 0.087 0.000 1.027 151 K CA 0.179 56.508 56.287 0.071 0.000 1.054 151 K CB 0.526 33.059 32.500 0.056 0.000 0.824 151 K HN 0.238 nan 8.250 nan 0.000 0.510 152 D N -0.152 120.325 120.400 0.129 0.000 2.997 152 D HA 0.138 4.778 4.640 0.000 0.000 0.276 152 D C -1.668 174.714 176.300 0.137 0.000 1.141 152 D CA -0.437 53.639 54.000 0.127 0.000 0.727 152 D CB 1.286 42.146 40.800 0.101 0.000 1.306 152 D HN 0.084 nan 8.370 nan 0.000 0.439 153 M N 0.549 120.236 119.600 0.145 0.000 2.868 153 M HA 0.387 4.867 4.480 0.000 0.000 0.252 153 M C -1.710 174.779 176.300 0.314 0.000 0.874 153 M CA -0.014 55.336 55.300 0.083 0.000 0.827 153 M CB 0.980 33.199 32.600 -0.635 0.000 1.697 153 M HN 0.605 nan 8.290 nan 0.000 0.585 154 G N 0.548 109.516 108.800 0.280 0.000 4.541 154 G HA2 0.388 4.348 3.960 0.000 0.000 0.246 154 G HA3 0.388 4.348 3.960 0.000 0.000 0.246 154 G C 0.401 175.446 174.900 0.241 0.000 1.034 154 G CA 0.452 45.748 45.100 0.325 0.000 0.818 154 G HN 1.086 nan 8.290 nan 0.000 0.359 155 G N 0.319 109.232 108.800 0.189 0.000 3.159 155 G HA2 0.473 4.433 3.960 0.000 0.000 0.232 155 G HA3 0.473 4.433 3.960 0.000 0.000 0.232 155 G C 0.321 175.279 174.900 0.097 0.000 1.116 155 G CA -0.154 45.029 45.100 0.138 0.000 0.767 155 G HN 1.015 nan 8.290 nan 0.000 0.547 156 L N -0.892 120.360 121.223 0.048 0.000 0.762 156 L HA -0.080 4.260 4.340 0.000 0.000 0.363 156 L C -2.345 174.467 176.870 -0.097 0.000 1.004 156 L CA -0.363 54.399 54.840 -0.131 0.000 1.223 156 L CB -0.361 41.667 42.059 -0.051 0.000 0.295 156 L HN -0.022 nan 8.230 nan 0.000 0.182 157 P HA 0.053 nan 4.420 nan 0.000 0.232 157 P C 0.271 177.585 177.300 0.023 0.000 1.606 157 P CA 0.312 63.385 63.100 -0.046 0.000 1.105 157 P CB -0.015 31.617 31.700 -0.112 0.000 1.919 158 D N 0.782 121.219 120.400 0.060 0.000 2.417 158 D HA -0.054 4.586 4.640 0.000 0.000 0.225 158 D C 0.665 177.029 176.300 0.107 0.000 0.983 158 D CA 0.796 54.838 54.000 0.070 0.000 0.949 158 D CB 0.175 41.024 40.800 0.082 0.000 0.879 158 D HN 0.296 nan 8.370 nan 0.000 0.520 159 A N -0.929 121.965 122.820 0.123 0.000 2.568 159 A HA 0.690 5.010 4.320 0.000 0.000 0.291 159 A C -1.895 175.768 177.584 0.132 0.000 1.159 159 A CA -0.618 51.543 52.037 0.207 0.000 0.679 159 A CB 1.443 20.651 19.000 0.347 0.000 1.285 159 A HN 0.027 nan 8.150 nan 0.000 0.428 160 L N 0.449 121.791 121.223 0.198 0.000 2.811 160 L HA 0.384 4.724 4.340 0.000 0.000 0.251 160 L C -1.188 175.806 176.870 0.207 0.000 0.971 160 L CA 0.025 54.923 54.840 0.096 0.000 0.990 160 L CB 0.853 42.934 42.059 0.037 0.000 1.320 160 L HN 0.752 nan 8.230 nan 0.000 0.473 161 F N 4.265 124.178 119.950 -0.063 0.000 2.370 161 F HA 0.782 5.309 4.527 0.000 0.000 0.324 161 F C -0.221 175.607 175.800 0.046 0.000 1.116 161 F CA -0.261 57.754 58.000 0.025 0.000 1.123 161 F CB 1.447 40.443 39.000 -0.007 0.000 1.238 161 F HN 0.248 nan 8.300 nan 0.000 0.536 162 V N 7.439 126.892 119.914 -0.768 0.000 2.966 162 V HA 0.180 4.300 4.120 0.000 0.000 0.288 162 V C -0.220 175.504 176.094 -0.617 0.000 1.380 162 V CA -0.629 61.372 62.300 -0.499 0.000 0.966 162 V CB 1.225 32.917 31.823 -0.219 0.000 1.115 162 V HN 1.042 nan 8.190 nan 0.000 0.436 163 I N 3.365 123.703 120.570 -0.387 0.000 2.036 163 I HA 0.045 4.215 4.170 0.000 0.000 0.231 163 I C 0.667 176.666 176.117 -0.197 0.000 1.044 163 I CA 2.496 63.627 61.300 -0.282 0.000 1.315 163 I CB 0.358 38.263 38.000 -0.159 0.000 1.051 163 I HN 1.008 nan 8.210 nan 0.000 0.391 164 D N -1.092 119.239 120.400 -0.115 0.000 2.470 164 D HA 0.430 5.070 4.640 0.000 0.000 0.233 164 D C 0.218 176.528 176.300 0.016 0.000 1.372 164 D CA 0.199 54.169 54.000 -0.050 0.000 0.994 164 D CB 1.685 42.473 40.800 -0.019 0.000 1.377 164 D HN 0.353 nan 8.370 nan 0.000 0.586 165 A N 3.112 125.919 122.820 -0.022 0.000 2.066 165 A HA -0.064 4.257 4.320 0.000 0.000 0.218 165 A C 1.753 179.425 177.584 0.146 0.000 1.157 165 A CA 1.093 53.122 52.037 -0.012 0.000 0.670 165 A CB -0.251 18.593 19.000 -0.260 0.000 0.804 165 A HN 0.648 nan 8.150 nan 0.000 0.453 166 D N -1.133 119.348 120.400 0.135 0.000 2.280 166 D HA -0.223 4.417 4.640 0.000 0.000 0.206 166 D C 1.469 177.836 176.300 0.113 0.000 0.988 166 D CA 1.830 55.901 54.000 0.118 0.000 0.886 166 D CB -0.136 40.724 40.800 0.099 0.000 0.914 166 D HN 0.743 nan 8.370 nan 0.000 0.473 167 H N -0.348 118.743 119.070 0.035 0.000 2.315 167 H HA 0.244 4.800 4.556 0.000 0.000 0.318 167 H C 0.303 175.649 175.328 0.031 0.000 1.068 167 H CA 0.643 56.709 56.048 0.029 0.000 1.465 167 H CB 0.372 30.146 29.762 0.020 0.000 1.475 167 H HN 0.025 nan 8.280 nan 0.000 0.597 168 E N 0.239 120.557 120.200 0.196 0.000 2.663 168 E HA 0.062 4.412 4.350 0.000 0.000 0.240 168 E C -0.063 176.498 176.600 -0.065 0.000 1.227 168 E CA -0.162 56.301 56.400 0.105 0.000 1.528 168 E CB 0.399 30.235 29.700 0.227 0.000 1.472 168 E HN 0.549 nan 8.360 nan 0.000 0.433 169 H N 2.408 121.394 119.070 -0.140 0.000 2.610 169 H HA -0.197 4.359 4.556 0.000 0.000 0.298 169 H C 1.689 176.800 175.328 -0.362 0.000 1.035 169 H CA 2.801 58.729 56.048 -0.201 0.000 1.123 169 H CB 0.197 29.868 29.762 -0.152 0.000 1.447 169 H HN 0.213 nan 8.280 nan 0.000 0.659 170 I N -0.899 119.594 120.570 -0.129 0.000 4.475 170 I HA -0.465 3.705 4.170 0.000 0.000 0.071 170 I C 2.220 177.930 176.117 -0.679 0.000 0.608 170 I CA 2.156 63.239 61.300 -0.362 0.000 0.891 170 I CB -2.386 35.369 38.000 -0.408 0.000 0.804 170 I HN 0.543 nan 8.210 nan 0.000 0.175 171 A N 0.692 122.809 122.820 -1.171 0.000 1.930 171 A HA -0.095 4.225 4.320 0.000 0.000 0.217 171 A C 2.147 179.421 177.584 -0.516 0.000 1.175 171 A CA 2.071 53.469 52.037 -1.065 0.000 0.627 171 A CB -0.417 17.967 19.000 -1.026 0.000 0.815 171 A HN 0.543 nan 8.150 nan 0.000 0.443 172 I N 0.376 120.641 120.570 -0.509 0.000 2.069 172 I HA -0.267 3.903 4.170 0.000 0.000 0.237 172 I C 2.297 178.275 176.117 -0.232 0.000 1.053 172 I CA 2.010 63.063 61.300 -0.412 0.000 1.311 172 I CB -1.497 36.068 38.000 -0.724 0.000 1.030 172 I HN 0.319 nan 8.210 nan 0.000 0.398 173 K N 1.291 121.610 120.400 -0.135 0.000 2.360 173 K HA -0.192 4.129 4.320 0.000 0.000 0.201 173 K C 1.769 178.314 176.600 -0.092 0.000 1.046 173 K CA 1.291 57.548 56.287 -0.050 0.000 0.945 173 K CB 0.011 32.525 32.500 0.024 0.000 0.750 173 K HN 0.503 nan 8.250 nan 0.000 0.464 174 E N -1.126 118.977 120.200 -0.162 0.000 2.472 174 E HA 0.085 4.435 4.350 0.000 0.000 0.196 174 E C 1.169 177.713 176.600 -0.093 0.000 1.033 174 E CA 0.232 56.556 56.400 -0.127 0.000 0.886 174 E CB 0.302 29.888 29.700 -0.190 0.000 0.944 174 E HN 0.328 nan 8.360 nan 0.000 0.492 175 A N 0.576 123.324 122.820 -0.120 0.000 2.014 175 A HA 0.043 4.364 4.320 0.000 0.000 0.210 175 A C 1.529 179.069 177.584 -0.074 0.000 1.188 175 A CA 0.499 52.482 52.037 -0.089 0.000 0.731 175 A CB -0.219 18.716 19.000 -0.108 0.000 0.858 175 A HN 0.227 nan 8.150 nan 0.000 0.464 176 N N 0.229 118.879 118.700 -0.083 0.000 2.463 176 N HA -0.048 4.692 4.740 0.000 0.000 0.181 176 N C 1.134 176.615 175.510 -0.047 0.000 1.078 176 N CA 0.303 53.311 53.050 -0.069 0.000 0.902 176 N CB -0.030 38.411 38.487 -0.076 0.000 0.970 176 N HN 0.384 nan 8.380 nan 0.000 0.451 177 N N 0.614 119.289 118.700 -0.041 0.000 2.362 177 N HA 0.090 4.830 4.740 0.000 0.000 0.204 177 N C 0.513 176.015 175.510 -0.013 0.000 1.166 177 N CA 0.301 53.337 53.050 -0.023 0.000 0.831 177 N CB 0.371 38.847 38.487 -0.018 0.000 1.008 177 N HN 0.296 nan 8.380 nan 0.000 0.472 178 L N -2.090 119.121 121.223 -0.019 0.000 3.195 178 L HA 0.266 4.606 4.340 0.000 0.000 0.290 178 L C 0.681 177.545 176.870 -0.011 0.000 1.092 178 L CA 0.406 55.241 54.840 -0.009 0.000 1.094 178 L CB 0.771 42.824 42.059 -0.009 0.000 1.743 178 L HN 0.086 nan 8.230 nan 0.000 0.579 179 G N 1.569 110.355 108.800 -0.024 0.000 2.309 179 G HA2 -0.125 3.835 3.960 0.000 0.000 0.183 179 G HA3 -0.125 3.835 3.960 0.000 0.000 0.183 179 G C -0.527 174.359 174.900 -0.024 0.000 1.063 179 G CA -0.413 44.674 45.100 -0.022 0.000 0.768 179 G HN 0.013 nan 8.290 nan 0.000 0.490 180 I N 0.023 120.569 120.570 -0.041 0.000 2.545 180 I HA 0.445 4.615 4.170 0.000 0.000 0.292 180 I C -1.978 174.092 176.117 -0.079 0.000 1.040 180 I CA -3.009 58.266 61.300 -0.041 0.000 1.068 180 I CB 1.508 39.484 38.000 -0.039 0.000 1.251 180 I HN -0.126 nan 8.210 nan 0.000 0.424 181 P HA 0.361 nan 4.420 nan 0.000 0.272 181 P C -0.868 176.264 177.300 -0.280 0.000 1.254 181 P CA -0.277 62.698 63.100 -0.208 0.000 0.795 181 P CB 0.824 32.423 31.700 -0.169 0.000 1.022 182 V N 0.494 120.098 119.914 -0.517 0.000 2.775 182 V HA 0.295 4.415 4.120 0.000 0.000 0.295 182 V C -1.295 174.550 176.094 -0.415 0.000 1.226 182 V CA -0.294 61.791 62.300 -0.358 0.000 0.934 182 V CB 1.122 32.821 31.823 -0.207 0.000 1.056 182 V HN 0.293 nan 8.190 nan 0.000 0.436 183 F N 3.478 123.539 119.950 0.186 0.000 2.467 183 F HA 0.931 5.459 4.527 0.000 0.000 0.336 183 F C 0.414 176.390 175.800 0.293 0.000 1.123 183 F CA -0.553 57.600 58.000 0.255 0.000 0.964 183 F CB 2.000 41.120 39.000 0.199 0.000 1.136 183 F HN 0.613 nan 8.300 nan 0.000 0.447 184 A N 2.638 125.641 122.820 0.306 0.000 2.594 184 A HA 0.853 5.173 4.320 0.000 0.000 0.291 184 A C -1.055 176.557 177.584 0.046 0.000 1.105 184 A CA -0.813 51.289 52.037 0.108 0.000 0.694 184 A CB 1.239 20.211 19.000 -0.046 0.000 1.291 184 A HN 0.709 nan 8.150 nan 0.000 0.410 185 I N 1.983 122.508 120.570 -0.075 0.000 2.318 185 I HA 0.315 4.485 4.170 0.000 0.000 0.285 185 I C 0.181 176.256 176.117 -0.069 0.000 1.127 185 I CA -0.655 60.594 61.300 -0.084 0.000 1.243 185 I CB 0.186 38.109 38.000 -0.129 0.000 1.498 185 I HN 0.422 nan 8.210 nan 0.000 0.535 186 V N 1.234 121.122 119.914 -0.044 0.000 2.881 186 V HA 0.510 4.631 4.120 0.000 0.000 0.303 186 V C -0.120 175.986 176.094 0.020 0.000 1.070 186 V CA -0.338 61.957 62.300 -0.009 0.000 1.074 186 V CB 1.155 32.979 31.823 0.002 0.000 1.012 186 V HN 0.640 nan 8.190 nan 0.000 0.482 187 D N 0.719 121.156 120.400 0.062 0.000 2.531 187 D HA 0.280 4.920 4.640 0.000 0.000 0.244 187 D C 1.150 177.542 176.300 0.153 0.000 1.090 187 D CA 0.163 54.230 54.000 0.113 0.000 0.989 187 D CB 1.362 42.234 40.800 0.120 0.000 1.433 187 D HN 0.781 nan 8.370 nan 0.000 0.492 188 T N 0.290 114.963 114.554 0.198 0.000 2.582 188 T HA -0.396 3.954 4.350 0.000 0.000 0.246 188 T C 1.046 175.894 174.700 0.247 0.000 1.236 188 T CA 2.415 64.670 62.100 0.259 0.000 1.125 188 T CB -1.366 67.665 68.868 0.272 0.000 0.837 188 T HN 0.624 nan 8.240 nan 0.000 0.458 189 N N 2.003 120.834 118.700 0.219 0.000 2.482 189 N HA 0.205 4.945 4.740 0.000 0.000 0.220 189 N C 0.014 175.586 175.510 0.103 0.000 1.255 189 N CA -0.014 53.141 53.050 0.174 0.000 0.850 189 N CB -0.201 38.414 38.487 0.213 0.000 1.127 189 N HN 0.570 nan 8.380 nan 0.000 0.475 190 S N -0.495 115.261 115.700 0.093 0.000 2.721 190 S HA 0.442 4.912 4.470 0.000 0.000 0.296 190 S C -1.050 173.576 174.600 0.043 0.000 1.093 190 S CA -0.745 57.496 58.200 0.068 0.000 0.959 190 S CB 0.926 64.171 63.200 0.076 0.000 1.301 190 S HN 0.322 nan 8.310 nan 0.000 0.550 191 D N -0.079 120.353 120.400 0.053 0.000 2.763 191 D HA 0.472 5.112 4.640 0.000 0.000 0.235 191 D C -2.187 174.150 176.300 0.063 0.000 1.334 191 D CA -1.643 52.379 54.000 0.038 0.000 0.950 191 D CB 1.660 42.453 40.800 -0.011 0.000 1.433 191 D HN -0.049 nan 8.370 nan 0.000 0.580 192 P HA -0.114 nan 4.420 nan 0.000 0.217 192 P C -0.414 176.902 177.300 0.026 0.000 1.151 192 P CA 0.799 63.931 63.100 0.053 0.000 0.849 192 P CB 0.089 31.843 31.700 0.091 0.000 0.787 193 D N -1.144 119.271 120.400 0.025 0.000 2.622 193 D HA 0.078 4.718 4.640 0.000 0.000 0.227 193 D C 1.844 178.155 176.300 0.019 0.000 1.159 193 D CA 1.891 55.897 54.000 0.009 0.000 0.865 193 D CB -0.278 40.523 40.800 0.002 0.000 1.207 193 D HN 0.260 nan 8.370 nan 0.000 0.492 194 G N 0.685 109.472 108.800 -0.021 0.000 2.507 194 G HA2 -0.325 3.635 3.960 0.000 0.000 0.240 194 G HA3 -0.325 3.635 3.960 0.000 0.000 0.240 194 G C 0.449 175.281 174.900 -0.114 0.000 1.119 194 G CA 0.397 45.467 45.100 -0.051 0.000 0.664 194 G HN 0.571 nan 8.290 nan 0.000 0.516 195 V N 3.304 123.162 119.914 -0.093 0.000 2.338 195 V HA 0.272 4.392 4.120 0.000 0.000 0.255 195 V C 1.222 177.248 176.094 -0.114 0.000 1.082 195 V CA 0.197 62.434 62.300 -0.106 0.000 0.951 195 V CB 0.890 32.673 31.823 -0.067 0.000 1.102 195 V HN 0.416 nan 8.190 nan 0.000 0.489 196 D N 3.629 123.909 120.400 -0.199 0.000 2.077 196 D HA -0.130 4.510 4.640 0.000 0.000 0.193 196 D C 0.570 176.673 176.300 -0.329 0.000 0.989 196 D CA 1.400 55.208 54.000 -0.321 0.000 0.831 196 D CB -0.056 40.449 40.800 -0.491 0.000 0.979 196 D HN 0.441 nan 8.370 nan 0.000 0.449 197 F N 1.398 121.285 119.950 -0.104 0.000 2.375 197 F HA 0.255 4.782 4.527 0.000 0.000 0.362 197 F C 0.105 175.927 175.800 0.037 0.000 1.129 197 F CA -0.757 57.251 58.000 0.014 0.000 1.154 197 F CB 0.923 40.010 39.000 0.146 0.000 1.205 197 F HN -0.321 nan 8.300 nan 0.000 0.513 198 V N 5.594 125.619 119.914 0.184 0.000 2.370 198 V HA 0.454 4.574 4.120 0.000 0.000 0.283 198 V C 0.028 176.109 176.094 -0.022 0.000 1.023 198 V CA -0.859 61.464 62.300 0.039 0.000 0.857 198 V CB 1.268 33.072 31.823 -0.032 0.000 0.985 198 V HN 0.498 nan 8.190 nan 0.000 0.443 199 I N 3.832 124.381 120.570 -0.034 0.000 2.382 199 I HA 0.536 4.706 4.170 0.000 0.000 0.285 199 I C -2.558 173.495 176.117 -0.107 0.000 1.007 199 I CA -2.398 58.873 61.300 -0.049 0.000 1.142 199 I CB 1.862 39.846 38.000 -0.027 0.000 1.289 199 I HN 0.349 nan 8.210 nan 0.000 0.453 200 P HA 0.250 nan 4.420 nan 0.000 0.276 200 P C 0.127 177.496 177.300 0.115 0.000 1.243 200 P CA 0.329 63.368 63.100 -0.102 0.000 0.768 200 P CB 1.909 33.484 31.700 -0.208 0.000 0.856 201 G N 3.485 112.368 108.800 0.139 0.000 3.958 201 G HA2 0.086 4.046 3.960 0.000 0.000 0.127 201 G HA3 0.086 4.046 3.960 0.000 0.000 0.127 201 G C -0.600 174.453 174.900 0.254 0.000 1.260 201 G CA 0.020 45.259 45.100 0.231 0.000 1.105 201 G HN 0.592 nan 8.290 nan 0.000 0.431 202 N N -0.200 118.528 118.700 0.048 0.000 2.710 202 N HA 0.278 5.018 4.740 0.000 0.000 0.257 202 N C -0.548 174.899 175.510 -0.104 0.000 1.140 202 N CA 0.077 53.074 53.050 -0.088 0.000 0.953 202 N CB 2.046 40.366 38.487 -0.277 0.000 1.664 202 N HN 0.221 nan 8.380 nan 0.000 0.497 203 D N 0.872 121.220 120.400 -0.087 0.000 2.324 203 D HA 0.079 4.719 4.640 0.000 0.000 0.212 203 D C -0.167 176.082 176.300 -0.086 0.000 0.984 203 D CA 1.066 55.034 54.000 -0.053 0.000 0.885 203 D CB 0.343 41.155 40.800 0.020 0.000 0.996 203 D HN 0.376 nan 8.370 nan 0.000 0.505 204 D N 0.206 120.540 120.400 -0.111 0.000 2.568 204 D HA 0.662 5.302 4.640 0.000 0.000 0.219 204 D C 0.292 176.525 176.300 -0.111 0.000 1.239 204 D CA 0.553 54.500 54.000 -0.089 0.000 1.096 204 D CB 0.721 41.505 40.800 -0.026 0.000 1.198 204 D HN 0.275 nan 8.370 nan 0.000 0.620 205 A N -1.053 121.738 122.820 -0.048 0.000 2.861 205 A HA -0.077 4.243 4.320 0.000 0.000 0.668 205 A C -0.169 177.413 177.584 -0.002 0.000 0.438 205 A CA 0.155 52.187 52.037 -0.009 0.000 0.161 205 A CB -1.390 17.586 19.000 -0.040 0.000 3.864 205 A HN 0.376 nan 8.150 nan 0.000 0.539 206 I N -2.457 118.125 120.570 0.021 0.000 4.607 206 I HA 0.262 4.432 4.170 0.000 0.000 0.324 206 I C 1.841 177.967 176.117 0.016 0.000 1.279 206 I CA 1.457 62.766 61.300 0.015 0.000 1.286 206 I CB -0.260 37.753 38.000 0.022 0.000 1.265 206 I HN 0.840 nan 8.210 nan 0.000 0.446 207 R N 1.438 121.956 120.500 0.031 0.000 2.470 207 R HA 0.388 4.728 4.340 0.000 0.000 0.210 207 R C 2.199 178.523 176.300 0.040 0.000 0.873 207 R CA 1.021 57.138 56.100 0.029 0.000 1.015 207 R CB 0.228 30.546 30.300 0.030 0.000 1.348 207 R HN 0.048 nan 8.270 nan 0.000 0.650 208 A N 1.369 124.230 122.820 0.068 0.000 1.927 208 A HA -0.216 4.104 4.320 0.000 0.000 0.220 208 A C 2.069 179.671 177.584 0.030 0.000 1.185 208 A CA 2.289 54.380 52.037 0.090 0.000 0.639 208 A CB -1.008 18.069 19.000 0.129 0.000 0.820 208 A HN 0.290 nan 8.150 nan 0.000 0.451 209 V N -2.590 117.327 119.914 0.006 0.000 2.216 209 V HA -0.194 3.926 4.120 0.000 0.000 0.243 209 V C 1.996 178.106 176.094 0.027 0.000 1.044 209 V CA 2.525 64.823 62.300 -0.003 0.000 0.995 209 V CB -2.065 29.747 31.823 -0.019 0.000 0.633 209 V HN 0.433 nan 8.190 nan 0.000 0.446 210 T N 1.394 115.957 114.554 0.015 0.000 3.427 210 T HA 0.096 4.446 4.350 0.000 0.000 0.256 210 T C 1.348 176.051 174.700 0.005 0.000 1.172 210 T CA 1.178 63.285 62.100 0.011 0.000 1.018 210 T CB -0.223 68.639 68.868 -0.010 0.000 0.981 210 T HN 0.389 nan 8.240 nan 0.000 0.555 211 L N -0.450 120.782 121.223 0.015 0.000 2.145 211 L HA 0.284 4.624 4.340 0.000 0.000 0.201 211 L C 1.881 178.726 176.870 -0.041 0.000 1.075 211 L CA 1.394 56.224 54.840 -0.017 0.000 0.773 211 L CB -0.467 41.587 42.059 -0.008 0.000 0.936 211 L HN 0.261 nan 8.230 nan 0.000 0.451 212 Y N -1.230 119.012 120.300 -0.097 0.000 2.490 212 Y HA 0.049 4.599 4.550 0.000 0.000 0.285 212 Y C 2.186 178.065 175.900 -0.034 0.000 1.117 212 Y CA 0.501 58.530 58.100 -0.118 0.000 1.262 212 Y CB 0.287 38.666 38.460 -0.134 0.000 1.043 212 Y HN 0.082 nan 8.280 nan 0.000 0.553 213 L N -0.692 120.676 121.223 0.241 0.000 2.450 213 L HA -0.152 4.188 4.340 0.000 0.000 0.224 213 L C 2.151 179.052 176.870 0.051 0.000 1.149 213 L CA 1.261 56.230 54.840 0.216 0.000 0.816 213 L CB -0.387 41.758 42.059 0.144 0.000 0.932 213 L HN 0.372 nan 8.230 nan 0.000 0.449 214 G N -1.692 107.096 108.800 -0.020 0.000 2.709 214 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 214 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 214 G C 1.334 176.152 174.900 -0.138 0.000 1.129 214 G CA 0.492 45.543 45.100 -0.082 0.000 0.793 214 G HN 0.345 nan 8.290 nan 0.000 0.524 215 A N 0.792 123.479 122.820 -0.220 0.000 2.291 215 A HA 0.447 4.767 4.320 0.000 0.000 0.220 215 A C 2.127 179.540 177.584 -0.286 0.000 1.262 215 A CA 0.993 52.823 52.037 -0.345 0.000 0.867 215 A CB -0.418 18.178 19.000 -0.673 0.000 0.888 215 A HN 0.603 nan 8.150 nan 0.000 0.487 216 V N -3.437 116.378 119.914 -0.164 0.000 2.391 216 V HA 0.308 4.428 4.120 0.000 0.000 0.237 216 V C 1.812 177.845 176.094 -0.101 0.000 1.046 216 V CA 1.022 63.238 62.300 -0.140 0.000 1.053 216 V CB -1.065 30.725 31.823 -0.055 0.000 0.704 216 V HN 0.413 nan 8.190 nan 0.000 0.475 217 A N -0.125 122.651 122.820 -0.074 0.000 2.728 217 A HA 0.802 5.122 4.320 0.000 0.000 0.258 217 A C 1.318 178.846 177.584 -0.093 0.000 1.454 217 A CA 0.772 52.764 52.037 -0.075 0.000 1.146 217 A CB -0.870 18.079 19.000 -0.084 0.000 0.985 217 A HN 1.004 nan 8.150 nan 0.000 0.603 218 A N -0.730 122.023 122.820 -0.112 0.000 1.865 218 A HA 0.211 4.531 4.320 0.000 0.000 0.204 218 A C 1.963 179.480 177.584 -0.112 0.000 1.791 218 A CA 1.187 53.156 52.037 -0.114 0.000 1.067 218 A CB -0.492 18.425 19.000 -0.138 0.000 1.069 218 A HN 0.765 nan 8.150 nan 0.000 0.556 219 T N -2.109 112.364 114.554 -0.135 0.000 3.100 219 T HA 0.211 4.562 4.350 0.000 0.000 0.253 219 T C 0.197 174.827 174.700 -0.116 0.000 1.118 219 T CA 1.091 63.118 62.100 -0.121 0.000 1.058 219 T CB 0.035 68.822 68.868 -0.134 0.000 0.953 219 T HN 0.331 nan 8.240 nan 0.000 0.515 220 V N 1.038 120.880 119.914 -0.119 0.000 2.666 220 V HA 0.543 4.663 4.120 0.000 0.000 0.306 220 V C 0.947 176.994 176.094 -0.078 0.000 1.156 220 V CA -0.623 61.614 62.300 -0.105 0.000 1.274 220 V CB 0.037 31.781 31.823 -0.131 0.000 1.536 220 V HN 0.389 nan 8.190 nan 0.000 0.640 221 R N 0.683 121.139 120.500 -0.073 0.000 2.556 221 R HA 0.211 4.552 4.340 0.000 0.000 0.276 221 R C 1.465 177.732 176.300 -0.055 0.000 0.931 221 R CA 0.166 56.230 56.100 -0.061 0.000 1.061 221 R CB 0.543 30.804 30.300 -0.066 0.000 1.432 221 R HN 0.395 nan 8.270 nan 0.000 0.547 222 E N -0.023 120.143 120.200 -0.058 0.000 2.437 222 E HA 0.038 4.388 4.350 0.000 0.000 0.189 222 E C 0.620 177.192 176.600 -0.046 0.000 1.054 222 E CA 0.502 56.872 56.400 -0.050 0.000 0.874 222 E CB 0.720 30.389 29.700 -0.052 0.000 1.011 222 E HN 0.481 nan 8.360 nan 0.000 0.474 223 G N 0.535 109.306 108.800 -0.048 0.000 2.608 223 G HA2 -0.041 3.919 3.960 0.000 0.000 0.210 223 G HA3 -0.041 3.919 3.960 0.000 0.000 0.210 223 G C 1.254 176.135 174.900 -0.032 0.000 1.139 223 G CA -0.346 44.729 45.100 -0.042 0.000 0.812 223 G HN -0.000 nan 8.290 nan 0.000 0.529 224 R N 1.719 122.199 120.500 -0.033 0.000 4.556 224 R HA 0.368 4.708 4.340 0.000 0.000 0.197 224 R C -0.398 175.888 176.300 -0.024 0.000 1.791 224 R CA 0.180 56.264 56.100 -0.027 0.000 1.526 224 R CB -0.821 29.461 30.300 -0.030 0.000 1.410 224 R HN 0.189 nan 8.270 nan 0.000 0.826 225 S N -1.015 114.672 115.700 -0.021 0.000 2.912 225 S HA -0.008 4.462 4.470 0.000 0.000 0.857 225 S C -0.482 174.105 174.600 -0.022 0.000 0.919 225 S CA 0.281 58.470 58.200 -0.019 0.000 1.424 225 S CB -0.278 62.912 63.200 -0.017 0.000 1.019 225 S HN 0.877 nan 8.310 nan 0.000 0.231 226 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 226 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 226 Q CA 0.000 nan 55.803 nan 0.000 1.022 226 Q CB 0.000 nan 28.738 nan 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481