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 1li1_1_D DATA FIRST_RESID 2 DATA SEQUENCE VDHGFLVTRH SQTIDDPQcP SGTKILYHGY SLLYVQGNER AHGQDLGTAG DATA SEQUENCE ScLRKFSTMP FLFcNINNVc NFASRNDYSY WLSTPEPMPM SMAPITGENI DATA SEQUENCE RPFISRcAVc EAPAMVMAVH SQTIQIPPcP SGWSSLWIGY SFVMHTSAGA DATA SEQUENCE EGSGQALASP GScLEEFRSA PFIEcHGRGT cNYYANAYSF WLATIERSEM DATA SEQUENCE FKKPTPSTLK AGELRTHVSR cQVcMRRT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.892 176.094 -0.336 0.000 1.182 2 V CA 0.000 62.173 62.300 -0.211 0.000 1.235 2 V CB 0.000 31.752 31.823 -0.119 0.000 1.184 3 D N 1.010 121.264 120.400 -0.243 0.000 2.316 3 D HA 0.377 5.017 4.640 0.000 0.000 0.245 3 D C 1.007 177.149 176.300 -0.262 0.000 1.171 3 D CA -0.187 53.715 54.000 -0.163 0.000 0.856 3 D CB 0.874 41.641 40.800 -0.054 0.000 1.090 3 D HN 0.297 nan 8.370 nan 0.000 0.476 4 H N 1.356 120.384 119.070 -0.070 0.000 2.548 4 H HA 0.191 4.747 4.556 0.000 0.000 0.265 4 H C 1.202 176.325 175.328 -0.342 0.000 0.969 4 H CA 0.659 56.559 56.048 -0.246 0.000 1.155 4 H CB 0.777 30.304 29.762 -0.392 0.000 1.394 4 H HN 0.697 nan 8.280 nan 0.000 0.570 5 G N 0.793 109.484 108.800 -0.183 0.000 2.226 5 G HA2 -0.209 3.752 3.960 0.000 0.000 0.176 5 G HA3 -0.209 3.752 3.960 0.000 0.000 0.176 5 G C -0.475 174.335 174.900 -0.148 0.000 1.042 5 G CA -0.616 44.406 45.100 -0.130 0.000 0.732 5 G HN 0.099 nan 8.290 nan 0.000 0.494 6 F N 0.045 120.028 119.950 0.056 0.000 2.471 6 F HA 0.659 5.186 4.527 0.000 0.000 0.353 6 F C 1.139 176.961 175.800 0.036 0.000 1.113 6 F CA -0.227 57.801 58.000 0.047 0.000 1.262 6 F CB 0.823 39.846 39.000 0.038 0.000 1.146 6 F HN 0.020 nan 8.300 nan 0.000 0.578 7 L N 3.520 124.875 121.223 0.221 0.000 2.354 7 L HA 0.781 5.121 4.340 0.000 0.000 0.269 7 L C -0.954 175.996 176.870 0.132 0.000 1.005 7 L CA -1.104 53.815 54.840 0.133 0.000 0.819 7 L CB 2.189 44.301 42.059 0.089 0.000 1.311 7 L HN 0.386 nan 8.230 nan 0.000 0.423 8 V N 1.312 121.288 119.914 0.103 0.000 2.686 8 V HA 0.559 4.679 4.120 0.000 0.000 0.306 8 V C -0.603 175.562 176.094 0.118 0.000 1.065 8 V CA 0.056 62.438 62.300 0.137 0.000 0.894 8 V CB 2.443 34.357 31.823 0.153 0.000 1.004 8 V HN 0.812 nan 8.190 nan 0.000 0.424 9 T N 7.269 121.909 114.554 0.144 0.000 2.824 9 T HA 0.587 4.938 4.350 0.000 0.000 0.280 9 T C -0.464 174.270 174.700 0.057 0.000 0.995 9 T CA -0.362 61.755 62.100 0.030 0.000 1.009 9 T CB 1.162 70.042 68.868 0.019 0.000 0.955 9 T HN 0.793 nan 8.240 nan 0.000 0.452 10 R N 1.445 121.840 120.500 -0.174 0.000 2.740 10 R HA 0.415 4.755 4.340 0.000 0.000 0.282 10 R C -1.151 174.856 176.300 -0.489 0.000 0.969 10 R CA -0.701 55.204 56.100 -0.325 0.000 0.918 10 R CB 0.973 31.059 30.300 -0.357 0.000 1.175 10 R HN 0.682 nan 8.270 nan 0.000 0.464 11 H N 1.450 120.428 119.070 -0.153 0.000 2.547 11 H HA 0.121 4.677 4.556 0.000 0.000 0.342 11 H C 0.589 175.859 175.328 -0.096 0.000 1.048 11 H CA -0.230 55.788 56.048 -0.050 0.000 1.204 11 H CB 2.421 32.200 29.762 0.028 0.000 1.493 11 H HN 0.791 nan 8.280 nan 0.000 0.511 12 S N 2.150 117.869 115.700 0.033 0.000 2.436 12 S HA -0.128 4.342 4.470 0.000 0.000 0.228 12 S C 0.740 175.356 174.600 0.026 0.000 1.014 12 S CA 0.536 58.733 58.200 -0.006 0.000 0.950 12 S CB 0.058 63.250 63.200 -0.012 0.000 0.784 12 S HN 0.773 nan 8.310 nan 0.000 0.504 13 Q N 0.901 120.749 119.800 0.080 0.000 2.481 13 Q HA -0.158 4.182 4.340 0.000 0.000 0.258 13 Q C 0.079 176.105 176.000 0.044 0.000 0.961 13 Q CA 1.011 56.858 55.803 0.074 0.000 1.121 13 Q CB -2.584 26.184 28.738 0.050 0.000 1.503 13 Q HN 0.940 nan 8.270 nan 0.000 0.544 14 T N -3.686 110.887 114.554 0.032 0.000 2.754 14 T HA 0.662 5.013 4.350 0.000 0.000 0.296 14 T C 0.759 175.455 174.700 -0.006 0.000 1.205 14 T CA -0.466 61.634 62.100 -0.000 0.000 1.009 14 T CB 0.903 69.759 68.868 -0.019 0.000 1.368 14 T HN 0.328 nan 8.240 nan 0.000 0.509 15 I N -1.911 118.638 120.570 -0.035 0.000 3.564 15 I HA 0.326 4.496 4.170 0.000 0.000 0.294 15 I C -0.500 175.581 176.117 -0.060 0.000 1.289 15 I CA -0.065 61.209 61.300 -0.042 0.000 1.325 15 I CB -0.270 37.695 38.000 -0.059 0.000 1.039 15 I HN 0.303 nan 8.210 nan 0.000 0.474 16 D N 2.252 122.616 120.400 -0.060 0.000 2.253 16 D HA 0.215 4.855 4.640 0.000 0.000 0.249 16 D C -0.430 175.813 176.300 -0.094 0.000 1.049 16 D CA -0.203 53.748 54.000 -0.080 0.000 0.929 16 D CB 1.193 41.953 40.800 -0.067 0.000 1.176 16 D HN 0.093 nan 8.370 nan 0.000 0.437 17 D N 1.802 122.109 120.400 -0.155 0.000 2.389 17 D HA 0.159 4.799 4.640 0.000 0.000 0.247 17 D C -1.845 174.406 176.300 -0.082 0.000 1.128 17 D CA -0.802 53.087 54.000 -0.185 0.000 0.884 17 D CB 0.626 41.094 40.800 -0.553 0.000 1.194 17 D HN 0.109 nan 8.370 nan 0.000 0.441 18 P HA 0.116 nan 4.420 nan 0.000 0.277 18 P C -0.605 176.726 177.300 0.052 0.000 1.240 18 P CA -0.470 62.621 63.100 -0.015 0.000 0.798 18 P CB 1.151 32.810 31.700 -0.069 0.000 0.979 19 Q N 0.126 119.942 119.800 0.027 0.000 2.259 19 Q HA 0.295 4.635 4.340 0.000 0.000 0.246 19 Q C -0.252 175.776 176.000 0.047 0.000 0.920 19 Q CA -0.515 55.326 55.803 0.062 0.000 0.895 19 Q CB 0.866 29.630 28.738 0.043 0.000 1.220 19 Q HN 0.468 nan 8.270 nan 0.000 0.439 20 c N 3.859 122.490 118.600 0.052 0.000 2.644 20 c HA 0.237 4.808 4.570 0.000 0.000 0.417 20 c C -1.579 172.562 174.090 0.084 0.000 1.304 20 c CA -0.975 55.383 56.329 0.048 0.000 2.035 20 c CB -0.610 41.911 42.510 0.018 0.000 2.673 20 c HN 0.633 nan 8.230 nan 0.000 0.602 21 P HA 0.109 nan 4.420 nan 0.000 0.272 21 P C -0.334 177.028 177.300 0.104 0.000 1.230 21 P CA 0.110 63.309 63.100 0.164 0.000 0.788 21 P CB 0.353 32.225 31.700 0.286 0.000 0.949 22 S N -0.151 115.601 115.700 0.087 0.000 2.558 22 S HA 0.295 4.765 4.470 0.000 0.000 0.293 22 S C 1.366 175.993 174.600 0.044 0.000 1.292 22 S CA 0.352 58.586 58.200 0.057 0.000 1.063 22 S CB -0.640 62.590 63.200 0.049 0.000 0.831 22 S HN 1.032 nan 8.310 nan 0.000 0.499 23 G N 1.526 110.344 108.800 0.030 0.000 2.195 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 23 G C 0.220 175.132 174.900 0.020 0.000 0.984 23 G CA 0.352 45.462 45.100 0.016 0.000 0.633 23 G HN 1.719 nan 8.290 nan 0.000 0.525 24 T N -2.167 112.408 114.554 0.035 0.000 2.942 24 T HA 0.709 5.060 4.350 0.000 0.000 0.289 24 T C -0.486 174.231 174.700 0.028 0.000 1.044 24 T CA -0.122 62.000 62.100 0.037 0.000 1.023 24 T CB 2.768 71.669 68.868 0.055 0.000 1.123 24 T HN 0.532 nan 8.240 nan 0.000 0.512 25 K N 1.563 121.976 120.400 0.021 0.000 2.274 25 K HA 0.509 4.829 4.320 0.000 0.000 0.262 25 K C -0.752 175.839 176.600 -0.014 0.000 0.961 25 K CA -1.048 55.246 56.287 0.010 0.000 0.833 25 K CB 1.402 33.911 32.500 0.015 0.000 1.102 25 K HN 0.633 nan 8.250 nan 0.000 0.436 26 I N 5.495 126.049 120.570 -0.026 0.000 2.618 26 I HA -0.016 4.154 4.170 0.000 0.000 0.284 26 I C 0.286 176.359 176.117 -0.073 0.000 1.146 26 I CA 0.211 61.458 61.300 -0.089 0.000 1.425 26 I CB 0.500 38.452 38.000 -0.080 0.000 1.383 26 I HN 0.826 nan 8.210 nan 0.000 0.562 27 L N 7.243 128.387 121.223 -0.131 0.000 2.435 27 L HA 0.255 4.596 4.340 0.000 0.000 0.195 27 L C -0.458 176.471 176.870 0.098 0.000 1.072 27 L CA -0.110 54.726 54.840 -0.007 0.000 0.833 27 L CB -0.250 41.812 42.059 0.005 0.000 1.081 27 L HN 0.746 nan 8.230 nan 0.000 0.485 28 Y N -3.328 116.884 120.300 -0.147 0.000 2.779 28 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 28 Y C -1.062 174.670 175.900 -0.281 0.000 1.252 28 Y CA -1.621 56.399 58.100 -0.134 0.000 1.072 28 Y CB 0.715 39.165 38.460 -0.017 0.000 1.343 28 Y HN -0.114 nan 8.280 nan 0.000 0.450 29 H N -0.521 118.671 119.070 0.204 0.000 2.812 29 H HA 0.920 5.477 4.556 0.000 0.000 0.355 29 H C 0.073 175.492 175.328 0.152 0.000 1.207 29 H CA -0.284 55.806 56.048 0.071 0.000 1.217 29 H CB 2.157 31.915 29.762 -0.006 0.000 1.874 29 H HN 1.091 nan 8.280 nan 0.000 0.581 30 G N -0.801 108.110 108.800 0.185 0.000 2.500 30 G HA2 0.260 4.220 3.960 0.000 0.000 0.299 30 G HA3 0.260 4.220 3.960 0.000 0.000 0.299 30 G C -2.004 172.887 174.900 -0.016 0.000 1.242 30 G CA -0.740 44.434 45.100 0.124 0.000 0.859 30 G HN 0.381 nan 8.290 nan 0.000 0.481 31 Y N 0.505 121.010 120.300 0.343 0.000 2.387 31 Y HA 0.555 5.105 4.550 0.001 0.000 0.336 31 Y C 0.713 176.952 175.900 0.566 0.000 1.067 31 Y CA -0.492 57.850 58.100 0.403 0.000 1.114 31 Y CB 2.332 41.032 38.460 0.401 0.000 1.208 31 Y HN 0.279 nan 8.280 nan 0.000 0.458 32 S N 3.897 120.027 115.700 0.716 0.000 2.498 32 S HA 0.152 4.622 4.470 0.000 0.000 0.314 32 S C -0.532 174.401 174.600 0.554 0.000 1.141 32 S CA -0.388 58.190 58.200 0.630 0.000 1.087 32 S CB -0.532 62.976 63.200 0.513 0.000 1.178 32 S HN 0.411 nan 8.310 nan 0.000 0.533 33 L N 4.842 126.239 121.223 0.289 0.000 2.290 33 L HA 0.399 4.739 4.340 0.000 0.000 0.284 33 L C 0.527 177.312 176.870 -0.141 0.000 1.078 33 L CA -0.010 54.675 54.840 -0.259 0.000 0.815 33 L CB 0.897 42.721 42.059 -0.391 0.000 1.162 33 L HN 0.525 nan 8.230 nan 0.000 0.435 34 L N 6.033 127.141 121.223 -0.192 0.000 2.262 34 L HA 0.359 4.699 4.340 0.000 0.000 0.197 34 L C -0.486 176.392 176.870 0.012 0.000 1.073 34 L CA 0.872 55.660 54.840 -0.087 0.000 0.800 34 L CB -0.082 41.900 42.059 -0.128 0.000 0.987 34 L HN 0.775 nan 8.230 nan 0.000 0.470 35 Y N -2.573 117.580 120.300 -0.245 0.000 2.779 35 Y HA 0.559 5.110 4.550 0.000 0.000 0.340 35 Y C -1.213 174.663 175.900 -0.039 0.000 1.252 35 Y CA -1.524 56.466 58.100 -0.182 0.000 1.072 35 Y CB 0.225 38.572 38.460 -0.188 0.000 1.343 35 Y HN -0.082 nan 8.280 nan 0.000 0.450 36 V N -0.552 119.417 119.914 0.092 0.000 3.074 36 V HA 0.784 4.904 4.120 0.000 0.000 0.314 36 V C -1.232 174.964 176.094 0.170 0.000 1.117 36 V CA -0.942 61.412 62.300 0.090 0.000 1.014 36 V CB 1.898 33.721 31.823 0.002 0.000 1.057 36 V HN 1.024 nan 8.190 nan 0.000 0.438 37 Q N 0.521 120.464 119.800 0.238 0.000 2.275 37 Q HA 0.698 5.038 4.340 0.000 0.000 0.266 37 Q C -0.555 175.605 176.000 0.267 0.000 1.002 37 Q CA -0.232 55.711 55.803 0.233 0.000 0.761 37 Q CB 1.858 30.743 28.738 0.245 0.000 1.255 37 Q HN 1.344 nan 8.270 nan 0.000 0.446 38 G N 2.568 111.407 108.800 0.065 0.000 2.590 38 G HA2 0.344 4.304 3.960 0.000 0.000 0.310 38 G HA3 0.344 4.304 3.960 0.000 0.000 0.310 38 G C -0.279 174.613 174.900 -0.014 0.000 1.347 38 G CA -0.559 44.573 45.100 0.054 0.000 0.963 38 G HN 0.779 nan 8.290 nan 0.000 0.494 39 N N 1.478 120.151 118.700 -0.046 0.000 2.721 39 N HA -0.232 4.509 4.740 0.000 0.000 0.249 39 N C 0.853 176.353 175.510 -0.016 0.000 1.072 39 N CA 1.526 54.521 53.050 -0.092 0.000 0.710 39 N CB -0.967 37.417 38.487 -0.173 0.000 0.993 39 N HN 0.926 nan 8.380 nan 0.000 0.547 40 E N -3.407 116.829 120.200 0.059 0.000 3.628 40 E HA -0.323 4.028 4.350 0.000 0.000 0.309 40 E C 0.048 176.665 176.600 0.028 0.000 0.839 40 E CA 1.098 57.539 56.400 0.069 0.000 1.123 40 E CB -1.070 28.655 29.700 0.042 0.000 1.568 40 E HN 0.727 nan 8.360 nan 0.000 0.440 41 R N 0.684 121.195 120.500 0.017 0.000 2.445 41 R HA 0.609 4.949 4.340 0.000 0.000 0.308 41 R C -0.587 175.731 176.300 0.028 0.000 0.961 41 R CA 0.228 56.326 56.100 -0.002 0.000 0.862 41 R CB 1.292 31.574 30.300 -0.029 0.000 1.144 41 R HN 0.088 nan 8.270 nan 0.000 0.447 42 A N 2.865 125.702 122.820 0.028 0.000 2.327 42 A HA 0.334 4.654 4.320 0.000 0.000 0.283 42 A C -1.185 176.445 177.584 0.078 0.000 1.127 42 A CA -0.298 51.795 52.037 0.094 0.000 0.810 42 A CB 0.661 19.661 19.000 -0.001 0.000 1.066 42 A HN 0.846 nan 8.150 nan 0.000 0.492 43 H N 0.535 119.615 119.070 0.016 0.000 3.018 43 H HA 0.565 5.121 4.556 0.000 0.000 0.334 43 H C 0.046 175.381 175.328 0.012 0.000 0.983 43 H CA 0.232 56.255 56.048 -0.043 0.000 1.363 43 H CB 1.004 30.722 29.762 -0.074 0.000 1.668 43 H HN 0.871 nan 8.280 nan 0.000 0.513 44 G N 2.586 111.086 108.800 -0.499 0.000 2.521 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.323 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.323 44 G C -1.117 173.518 174.900 -0.442 0.000 1.211 44 G CA -0.695 44.197 45.100 -0.348 0.000 0.979 44 G HN 0.530 nan 8.290 nan 0.000 0.490 45 Q N 0.534 120.215 119.800 -0.200 0.000 2.321 45 Q HA 0.196 4.536 4.340 0.000 0.000 0.270 45 Q C -1.070 174.910 176.000 -0.033 0.000 1.032 45 Q CA -0.666 55.071 55.803 -0.110 0.000 0.784 45 Q CB 2.416 31.129 28.738 -0.041 0.000 1.264 45 Q HN 0.727 nan 8.270 nan 0.000 0.448 46 D N 2.977 123.372 120.400 -0.007 0.000 2.450 46 D HA -0.010 4.630 4.640 0.000 0.000 0.247 46 D C 0.926 177.294 176.300 0.113 0.000 1.162 46 D CA 0.114 54.135 54.000 0.036 0.000 0.879 46 D CB 0.950 41.776 40.800 0.042 0.000 1.163 46 D HN 0.558 nan 8.370 nan 0.000 0.472 47 L N 3.431 124.738 121.223 0.142 0.000 2.450 47 L HA -0.077 4.263 4.340 0.000 0.000 0.224 47 L C 2.283 179.380 176.870 0.378 0.000 1.149 47 L CA 0.945 55.932 54.840 0.245 0.000 0.816 47 L CB -0.132 42.021 42.059 0.157 0.000 0.932 47 L HN 0.511 nan 8.230 nan 0.000 0.449 48 G N -0.890 108.072 108.800 0.270 0.000 2.880 48 G HA2 -0.036 3.924 3.960 0.000 0.000 0.209 48 G HA3 -0.036 3.924 3.960 0.000 0.000 0.209 48 G C 0.732 175.754 174.900 0.204 0.000 1.157 48 G CA 0.541 45.801 45.100 0.265 0.000 0.779 48 G HN 0.378 nan 8.290 nan 0.000 0.539 49 T N -3.451 111.213 114.554 0.182 0.000 2.945 49 T HA 0.625 4.975 4.350 0.000 0.000 0.286 49 T C 1.472 176.258 174.700 0.144 0.000 1.025 49 T CA 0.127 62.312 62.100 0.142 0.000 1.039 49 T CB 1.995 70.933 68.868 0.117 0.000 1.068 49 T HN 0.098 nan 8.240 nan 0.000 0.497 50 A N 1.028 123.920 122.820 0.120 0.000 2.125 50 A HA 0.189 4.509 4.320 0.000 0.000 0.219 50 A C 2.297 179.990 177.584 0.183 0.000 1.156 50 A CA 1.452 53.567 52.037 0.131 0.000 0.671 50 A CB -1.460 17.631 19.000 0.151 0.000 0.794 50 A HN 1.130 nan 8.150 nan 0.000 0.459 51 G N -0.094 108.800 108.800 0.156 0.000 2.509 51 G HA2 -0.090 3.871 3.960 0.000 0.000 0.218 51 G HA3 -0.090 3.871 3.960 0.000 0.000 0.218 51 G C 1.564 176.554 174.900 0.150 0.000 1.124 51 G CA 1.289 46.476 45.100 0.145 0.000 0.776 51 G HN 0.868 nan 8.290 nan 0.000 0.547 52 S N -1.955 113.855 115.700 0.183 0.000 2.605 52 S HA 0.190 4.660 4.470 0.000 0.000 0.217 52 S C 0.523 175.323 174.600 0.333 0.000 0.958 52 S CA -0.320 58.012 58.200 0.221 0.000 0.919 52 S CB -0.196 63.164 63.200 0.268 0.000 0.780 52 S HN 0.147 nan 8.310 nan 0.000 0.507 53 c N 2.642 121.419 118.600 0.295 0.000 2.521 53 c HA 0.597 5.168 4.570 0.000 0.000 0.291 53 c C -0.363 173.953 174.090 0.378 0.000 1.074 53 c CA -1.059 55.466 56.329 0.325 0.000 1.495 53 c CB -1.192 41.428 42.510 0.183 0.000 1.862 53 c HN 0.617 nan 8.230 nan 0.000 0.418 54 L N 5.567 127.053 121.223 0.440 0.000 2.325 54 L HA 0.485 4.826 4.340 0.000 0.000 0.279 54 L C 1.415 178.565 176.870 0.466 0.000 1.054 54 L CA -0.399 54.697 54.840 0.427 0.000 0.804 54 L CB 1.137 43.469 42.059 0.455 0.000 1.200 54 L HN 0.659 nan 8.230 nan 0.000 0.436 55 R N 0.983 121.686 120.500 0.339 0.000 2.148 55 R HA -0.016 4.324 4.340 0.000 0.000 0.227 55 R C -0.077 176.479 176.300 0.425 0.000 1.103 55 R CA 1.074 57.357 56.100 0.305 0.000 0.983 55 R CB 0.033 30.424 30.300 0.153 0.000 0.874 55 R HN 0.500 nan 8.270 nan 0.000 0.451 56 K N 0.229 120.868 120.400 0.399 0.000 2.316 56 K HA 0.219 4.539 4.320 0.000 0.000 0.251 56 K C -1.316 175.392 176.600 0.180 0.000 0.934 56 K CA -0.779 55.694 56.287 0.310 0.000 0.802 56 K CB 2.075 34.675 32.500 0.166 0.000 1.171 56 K HN -0.178 nan 8.250 nan 0.000 0.426 57 F N 1.070 120.774 119.950 -0.410 0.000 2.399 57 F HA 0.550 5.077 4.527 0.000 0.000 0.328 57 F C -0.233 175.331 175.800 -0.392 0.000 1.084 57 F CA 0.012 57.561 58.000 -0.751 0.000 1.053 57 F CB 1.657 39.759 39.000 -1.496 0.000 1.209 57 F HN 0.448 nan 8.300 nan 0.000 0.502 58 S N 1.694 116.414 115.700 -1.634 0.000 2.556 58 S HA 0.213 4.684 4.470 0.000 0.000 0.280 58 S C 0.307 174.245 174.600 -1.104 0.000 1.141 58 S CA -0.076 57.503 58.200 -1.035 0.000 0.883 58 S CB 0.883 63.903 63.200 -0.300 0.000 1.103 58 S HN 0.970 nan 8.310 nan 0.000 0.453 59 T N 0.914 115.072 114.554 -0.660 0.000 3.007 59 T HA 0.089 4.439 4.350 0.000 0.000 0.270 59 T C 0.652 175.226 174.700 -0.211 0.000 1.107 59 T CA 0.937 62.847 62.100 -0.316 0.000 1.118 59 T CB -0.242 68.530 68.868 -0.160 0.000 0.889 59 T HN 0.402 nan 8.240 nan 0.000 0.506 60 M N 2.823 122.274 119.600 -0.249 0.000 1.986 60 M HA 0.403 4.883 4.480 0.000 0.000 0.247 60 M C -2.569 173.650 176.300 -0.136 0.000 0.851 60 M CA -3.250 51.845 55.300 -0.342 0.000 0.785 60 M CB 1.943 34.215 32.600 -0.546 0.000 1.554 60 M HN -0.207 nan 8.290 nan 0.000 0.361 61 P HA 0.123 nan 4.420 nan 0.000 0.249 61 P C -0.532 176.929 177.300 0.269 0.000 1.229 61 P CA 0.480 63.679 63.100 0.165 0.000 0.788 61 P CB -0.316 31.553 31.700 0.281 0.000 1.072 62 F N 0.078 120.167 119.950 0.231 0.000 2.650 62 F HA 0.734 5.261 4.527 0.000 0.000 0.320 62 F C -1.142 174.857 175.800 0.333 0.000 1.091 62 F CA -1.949 56.189 58.000 0.230 0.000 0.962 62 F CB 0.507 39.608 39.000 0.169 0.000 1.363 62 F HN -0.294 nan 8.300 nan 0.000 0.482 63 L N 0.287 121.830 121.223 0.534 0.000 2.341 63 L HA 0.916 5.257 4.340 0.000 0.000 0.254 63 L C -1.200 175.959 176.870 0.482 0.000 1.040 63 L CA -1.295 53.811 54.840 0.443 0.000 0.837 63 L CB 1.741 43.983 42.059 0.306 0.000 1.425 63 L HN 0.846 nan 8.230 nan 0.000 0.414 64 F N -1.680 118.407 119.950 0.230 0.000 2.588 64 F HA 0.950 5.478 4.527 0.000 0.000 0.314 64 F C -0.820 175.044 175.800 0.107 0.000 1.069 64 F CA -1.260 56.838 58.000 0.164 0.000 0.931 64 F CB 1.360 40.454 39.000 0.156 0.000 1.260 64 F HN 0.703 nan 8.300 nan 0.000 0.465 65 c N 2.162 120.856 118.600 0.156 0.000 2.889 65 c HA 0.768 5.338 4.570 0.000 0.000 0.307 65 c C -0.591 173.577 174.090 0.130 0.000 1.251 65 c CA -0.653 55.700 56.329 0.041 0.000 1.593 65 c CB 1.601 44.132 42.510 0.034 0.000 2.104 65 c HN 1.025 nan 8.230 nan 0.000 0.476 66 N N -0.054 118.692 118.700 0.077 0.000 2.653 66 N HA 0.497 5.237 4.740 0.000 0.000 0.294 66 N C 0.344 175.885 175.510 0.052 0.000 1.305 66 N CA -1.183 51.922 53.050 0.092 0.000 0.827 66 N CB 0.222 38.773 38.487 0.106 0.000 1.415 66 N HN 0.742 nan 8.380 nan 0.000 0.546 67 I N -3.635 116.963 120.570 0.047 0.000 3.083 67 I HA 0.071 4.241 4.170 0.000 0.000 0.273 67 I C 0.009 176.139 176.117 0.023 0.000 1.297 67 I CA 0.856 62.174 61.300 0.031 0.000 1.452 67 I CB -0.433 37.583 38.000 0.027 0.000 1.078 67 I HN 0.267 nan 8.210 nan 0.000 0.484 68 N N 2.227 120.941 118.700 0.024 0.000 2.314 68 N HA 0.025 4.765 4.740 0.000 0.000 0.200 68 N C -0.356 175.158 175.510 0.007 0.000 1.135 68 N CA 0.178 53.237 53.050 0.015 0.000 0.835 68 N CB -0.370 38.127 38.487 0.017 0.000 0.989 68 N HN 0.497 nan 8.380 nan 0.000 0.478 69 N N -0.666 118.039 118.700 0.007 0.000 2.740 69 N HA -0.153 4.588 4.740 0.000 0.000 0.248 69 N C -1.434 174.068 175.510 -0.013 0.000 1.062 69 N CA 0.301 53.350 53.050 -0.001 0.000 0.704 69 N CB -1.096 37.390 38.487 -0.001 0.000 0.968 69 N HN -0.043 nan 8.380 nan 0.000 0.547 70 V N 0.035 119.937 119.914 -0.020 0.000 2.588 70 V HA 0.563 4.683 4.120 0.000 0.000 0.304 70 V C 0.207 176.247 176.094 -0.089 0.000 1.042 70 V CA -0.685 61.588 62.300 -0.045 0.000 0.877 70 V CB 1.988 33.788 31.823 -0.038 0.000 0.996 70 V HN 0.305 nan 8.190 nan 0.000 0.425 71 c N 3.896 122.424 118.600 -0.119 0.000 2.561 71 c HA 0.604 5.174 4.570 0.000 0.000 0.319 71 c C -0.128 173.805 174.090 -0.262 0.000 1.198 71 c CA -0.928 55.283 56.329 -0.196 0.000 1.665 71 c CB 1.471 43.921 42.510 -0.101 0.000 2.258 71 c HN 0.856 nan 8.230 nan 0.000 0.493 72 N N 1.238 119.635 118.700 -0.505 0.000 2.346 72 N HA 0.496 5.236 4.740 0.000 0.000 0.289 72 N C -1.601 173.785 175.510 -0.208 0.000 1.027 72 N CA -0.276 52.527 53.050 -0.412 0.000 0.864 72 N CB 2.047 40.155 38.487 -0.632 0.000 1.370 72 N HN 0.673 nan 8.380 nan 0.000 0.481 73 F N 2.062 121.910 119.950 -0.170 0.000 2.467 73 F HA 0.501 5.029 4.527 0.000 0.000 0.336 73 F C 0.711 176.464 175.800 -0.078 0.000 1.123 73 F CA -0.577 57.362 58.000 -0.102 0.000 0.964 73 F CB 1.029 39.975 39.000 -0.089 0.000 1.136 73 F HN 0.693 nan 8.300 nan 0.000 0.447 74 A N 3.632 125.950 122.820 -0.836 0.000 2.783 74 A HA -0.224 4.096 4.320 0.000 0.000 0.292 74 A C 0.591 177.993 177.584 -0.302 0.000 1.495 74 A CA 1.258 52.874 52.037 -0.702 0.000 0.787 74 A CB -2.268 16.125 19.000 -1.010 0.000 1.017 74 A HN 0.780 nan 8.150 nan 0.000 0.516 75 S N -1.692 113.929 115.700 -0.132 0.000 2.711 75 S HA 0.449 4.919 4.470 0.000 0.000 0.247 75 S C 0.556 175.189 174.600 0.055 0.000 1.079 75 S CA 0.316 58.494 58.200 -0.036 0.000 1.050 75 S CB 0.330 63.514 63.200 -0.027 0.000 0.885 75 S HN 0.792 nan 8.310 nan 0.000 0.498 76 R N 0.723 121.249 120.500 0.043 0.000 2.892 76 R HA 0.393 4.734 4.340 0.000 0.000 0.093 76 R C -1.333 174.941 176.300 -0.044 0.000 0.584 76 R CA -0.339 55.789 56.100 0.046 0.000 0.395 76 R CB 0.342 30.715 30.300 0.122 0.000 0.346 76 R HN 0.075 nan 8.270 nan 0.000 0.322 77 N N 1.069 119.733 118.700 -0.060 0.000 2.673 77 N HA 0.258 4.999 4.740 0.000 0.000 0.265 77 N C -2.039 173.371 175.510 -0.166 0.000 1.709 77 N CA -0.156 52.806 53.050 -0.146 0.000 0.792 77 N CB 0.754 39.167 38.487 -0.123 0.000 1.286 77 N HN 0.299 nan 8.380 nan 0.000 0.506 78 D N -0.083 120.240 120.400 -0.129 0.000 2.442 78 D HA 0.442 5.083 4.640 0.000 0.000 0.254 78 D C -0.382 175.883 176.300 -0.057 0.000 1.069 78 D CA 0.013 54.041 54.000 0.048 0.000 1.017 78 D CB 1.205 42.163 40.800 0.264 0.000 1.172 78 D HN 0.089 nan 8.370 nan 0.000 0.561 79 Y N -0.720 119.673 120.300 0.156 0.000 2.576 79 Y HA 0.474 5.025 4.550 0.000 0.000 0.346 79 Y C 0.159 176.065 175.900 0.011 0.000 1.018 79 Y CA -0.996 57.099 58.100 -0.010 0.000 1.050 79 Y CB 1.864 40.267 38.460 -0.095 0.000 1.280 79 Y HN 0.221 nan 8.280 nan 0.000 0.474 80 S N 0.043 115.713 115.700 -0.050 0.000 2.549 80 S HA 0.802 5.272 4.470 0.000 0.000 0.280 80 S C -1.949 172.435 174.600 -0.360 0.000 1.109 80 S CA -0.866 57.296 58.200 -0.064 0.000 0.905 80 S CB 1.378 64.676 63.200 0.164 0.000 1.081 80 S HN 0.481 nan 8.310 nan 0.000 0.477 81 Y N 0.141 120.172 120.300 -0.449 0.000 2.425 81 Y HA 0.687 5.238 4.550 0.000 0.000 0.344 81 Y C -1.115 174.549 175.900 -0.392 0.000 0.969 81 Y CA -0.603 57.309 58.100 -0.312 0.000 1.052 81 Y CB 1.587 39.640 38.460 -0.679 0.000 1.215 81 Y HN 0.809 nan 8.280 nan 0.000 0.451 82 W N 3.249 124.689 121.300 0.234 0.000 2.936 82 W HA 0.661 5.321 4.660 0.000 0.000 0.338 82 W C -1.141 175.522 176.519 0.241 0.000 1.121 82 W CA -0.926 56.560 57.345 0.235 0.000 1.209 82 W CB 1.138 30.769 29.460 0.286 0.000 1.420 82 W HN 0.240 nan 8.180 nan 0.000 0.516 83 L N 3.024 124.482 121.223 0.391 0.000 2.483 83 L HA 0.219 4.559 4.340 0.000 0.000 0.276 83 L C 0.930 177.986 176.870 0.311 0.000 1.213 83 L CA 0.407 55.418 54.840 0.285 0.000 0.843 83 L CB 0.300 42.441 42.059 0.137 0.000 1.107 83 L HN 0.617 nan 8.230 nan 0.000 0.487 84 S N 0.244 116.103 115.700 0.265 0.000 2.759 84 S HA 0.718 5.189 4.470 0.000 0.000 0.310 84 S C -0.208 174.499 174.600 0.180 0.000 1.123 84 S CA -0.494 57.859 58.200 0.255 0.000 0.959 84 S CB 1.947 65.353 63.200 0.344 0.000 1.172 84 S HN 0.678 nan 8.310 nan 0.000 0.539 85 T N -2.530 112.116 114.554 0.153 0.000 2.893 85 T HA 0.588 4.938 4.350 0.000 0.000 0.279 85 T C -2.357 172.368 174.700 0.042 0.000 0.991 85 T CA -1.814 60.320 62.100 0.057 0.000 0.950 85 T CB 0.257 69.113 68.868 -0.020 0.000 1.223 85 T HN 0.366 nan 8.240 nan 0.000 0.585 86 P HA 0.174 nan 4.420 nan 0.000 0.245 86 P C 0.049 177.308 177.300 -0.068 0.000 1.212 86 P CA 0.153 63.231 63.100 -0.037 0.000 0.774 86 P CB -0.075 31.598 31.700 -0.045 0.000 0.999 87 E N 2.495 122.611 120.200 -0.141 0.000 2.694 87 E HA -0.025 4.325 4.350 0.000 0.000 0.250 87 E C -1.842 174.714 176.600 -0.074 0.000 0.963 87 E CA -1.604 54.624 56.400 -0.287 0.000 0.949 87 E CB -0.314 28.879 29.700 -0.845 0.000 0.911 87 E HN 0.204 nan 8.360 nan 0.000 0.500 88 P HA -0.020 nan 4.420 nan 0.000 0.271 88 P C -0.268 177.180 177.300 0.246 0.000 1.218 88 P CA -0.235 62.903 63.100 0.064 0.000 0.780 88 P CB 0.647 32.352 31.700 0.009 0.000 0.901 89 M N 3.662 123.378 119.600 0.192 0.000 2.248 89 M HA 0.161 4.642 4.480 0.000 0.000 0.345 89 M C -2.022 174.364 176.300 0.142 0.000 1.243 89 M CA -1.377 54.050 55.300 0.212 0.000 1.090 89 M CB -0.075 32.572 32.600 0.078 0.000 1.683 89 M HN 0.210 nan 8.290 nan 0.000 0.450 90 P HA -0.065 nan 4.420 nan 0.000 0.266 90 P C 0.397 177.722 177.300 0.041 0.000 1.193 90 P CA 0.156 63.309 63.100 0.088 0.000 0.770 90 P CB 0.448 32.186 31.700 0.062 0.000 0.836 91 M N 2.617 122.235 119.600 0.030 0.000 2.144 91 M HA -0.220 4.260 4.480 0.000 0.000 0.260 91 M C 1.652 177.956 176.300 0.007 0.000 1.067 91 M CA 2.453 57.762 55.300 0.015 0.000 1.095 91 M CB -0.310 32.297 32.600 0.012 0.000 1.365 91 M HN 0.448 nan 8.290 nan 0.000 0.406 92 S N 0.091 115.795 115.700 0.007 0.000 2.447 92 S HA -0.127 4.344 4.470 0.000 0.000 0.233 92 S C 1.297 175.892 174.600 -0.008 0.000 1.006 92 S CA 1.225 59.425 58.200 0.000 0.000 0.957 92 S CB -0.597 62.603 63.200 -0.000 0.000 0.773 92 S HN 0.766 nan 8.310 nan 0.000 0.507 93 M N -0.909 118.684 119.600 -0.011 0.000 2.899 93 M HA -0.192 4.288 4.480 0.000 0.000 0.195 93 M C 0.363 176.633 176.300 -0.051 0.000 0.603 93 M CA 0.568 55.850 55.300 -0.030 0.000 0.712 93 M CB -2.511 30.074 32.600 -0.026 0.000 2.569 93 M HN 0.575 nan 8.290 nan 0.000 0.406 94 A N -0.003 122.793 122.820 -0.039 0.000 2.264 94 A HA 0.770 5.090 4.320 0.000 0.000 0.304 94 A C -2.177 175.369 177.584 -0.063 0.000 1.100 94 A CA -1.222 50.791 52.037 -0.039 0.000 0.839 94 A CB 0.154 19.143 19.000 -0.019 0.000 1.121 94 A HN 0.081 nan 8.150 nan 0.000 0.496 95 P HA 0.129 nan 4.420 nan 0.000 0.265 95 P C -0.843 176.409 177.300 -0.079 0.000 1.187 95 P CA 0.632 63.700 63.100 -0.053 0.000 0.766 95 P CB 0.185 31.899 31.700 0.023 0.000 0.820 96 I N 2.076 122.558 120.570 -0.145 0.000 2.440 96 I HA 0.407 4.577 4.170 0.000 0.000 0.294 96 I C 0.861 176.921 176.117 -0.094 0.000 0.995 96 I CA -0.049 61.158 61.300 -0.154 0.000 1.306 96 I CB 1.323 39.112 38.000 -0.351 0.000 1.407 96 I HN 0.354 nan 8.210 nan 0.000 0.501 97 T N 1.272 115.797 114.554 -0.048 0.000 2.883 97 T HA 0.757 5.107 4.350 0.000 0.000 0.296 97 T C 0.339 175.033 174.700 -0.010 0.000 1.117 97 T CA -0.178 61.906 62.100 -0.026 0.000 1.006 97 T CB 1.561 70.420 68.868 -0.016 0.000 1.191 97 T HN 1.103 nan 8.240 nan 0.000 0.508 98 G N 1.527 110.326 108.800 -0.002 0.000 2.611 98 G HA2 -0.312 3.648 3.960 0.000 0.000 0.301 98 G HA3 -0.312 3.648 3.960 0.000 0.000 0.301 98 G C 0.756 175.658 174.900 0.003 0.000 1.233 98 G CA 0.705 45.807 45.100 0.005 0.000 0.993 98 G HN 0.945 nan 8.290 nan 0.000 0.553 99 E N 1.099 121.301 120.200 0.003 0.000 2.265 99 E HA -0.111 4.240 4.350 0.000 0.000 0.196 99 E C 2.272 178.876 176.600 0.008 0.000 0.996 99 E CA 1.176 57.574 56.400 -0.002 0.000 0.832 99 E CB -0.239 29.461 29.700 0.001 0.000 0.756 99 E HN 0.591 nan 8.360 nan 0.000 0.491 100 N N 0.633 119.350 118.700 0.028 0.000 2.520 100 N HA -0.064 4.677 4.740 0.000 0.000 0.185 100 N C 1.654 177.256 175.510 0.152 0.000 1.068 100 N CA 0.455 53.552 53.050 0.080 0.000 0.911 100 N CB 0.020 38.551 38.487 0.074 0.000 0.961 100 N HN 0.154 nan 8.380 nan 0.000 0.446 101 I N 0.336 120.937 120.570 0.052 0.000 2.500 101 I HA -0.154 4.016 4.170 0.000 0.000 0.252 101 I C 2.476 178.591 176.117 -0.002 0.000 1.142 101 I CA 0.456 61.772 61.300 0.025 0.000 1.451 101 I CB -0.128 37.805 38.000 -0.112 0.000 1.093 101 I HN 0.120 nan 8.210 nan 0.000 0.430 102 R N 1.343 121.787 120.500 -0.093 0.000 2.134 102 R HA -0.209 4.132 4.340 0.000 0.000 0.248 102 R C -0.564 175.671 176.300 -0.110 0.000 1.143 102 R CA 2.154 58.164 56.100 -0.150 0.000 0.957 102 R CB -1.234 29.012 30.300 -0.090 0.000 0.867 102 R HN 0.245 nan 8.270 nan 0.000 0.441 103 P HA -0.096 nan 4.420 nan 0.000 0.225 103 P C 0.298 177.386 177.300 -0.354 0.000 1.148 103 P CA 1.160 64.111 63.100 -0.249 0.000 0.779 103 P CB 0.017 31.499 31.700 -0.363 0.000 0.780 104 F N -1.429 118.463 119.950 -0.097 0.000 2.698 104 F HA 0.099 4.626 4.527 0.000 0.000 0.295 104 F C 1.138 176.900 175.800 -0.064 0.000 1.124 104 F CA 0.050 58.014 58.000 -0.060 0.000 1.426 104 F CB -0.033 38.922 39.000 -0.075 0.000 1.120 104 F HN -0.224 nan 8.300 nan 0.000 0.583 105 I N 0.388 120.954 120.570 -0.006 0.000 2.325 105 I HA 0.105 4.276 4.170 0.000 0.000 0.291 105 I C 0.750 176.930 176.117 0.106 0.000 1.019 105 I CA -0.528 60.762 61.300 -0.016 0.000 1.302 105 I CB 0.602 38.371 38.000 -0.386 0.000 1.401 105 I HN -0.139 nan 8.210 nan 0.000 0.485 106 S N 7.180 122.998 115.700 0.197 0.000 2.584 106 S HA 0.311 4.781 4.470 0.000 0.000 0.270 106 S C 0.255 174.994 174.600 0.231 0.000 1.346 106 S CA -0.319 57.998 58.200 0.195 0.000 1.018 106 S CB 0.612 63.947 63.200 0.226 0.000 0.899 106 S HN 0.470 nan 8.310 nan 0.000 0.542 107 R N 0.719 121.302 120.500 0.137 0.000 2.828 107 R HA 0.671 5.012 4.340 0.000 0.000 0.264 107 R C -0.421 175.945 176.300 0.110 0.000 1.022 107 R CA -0.551 55.589 56.100 0.066 0.000 1.021 107 R CB 0.855 31.119 30.300 -0.059 0.000 1.163 107 R HN 0.902 nan 8.270 nan 0.000 0.494 108 c N -1.821 116.822 118.600 0.072 0.000 3.236 108 c HA 0.963 5.533 4.570 0.000 0.000 0.312 108 c C -0.539 173.547 174.090 -0.008 0.000 1.374 108 c CA -1.235 55.061 56.329 -0.054 0.000 1.455 108 c CB 1.492 43.895 42.510 -0.179 0.000 1.834 108 c HN 0.829 nan 8.230 nan 0.000 0.460 109 A N 0.600 123.334 122.820 -0.144 0.000 2.393 109 A HA 0.788 5.108 4.320 0.000 0.000 0.306 109 A C -1.097 176.289 177.584 -0.331 0.000 1.050 109 A CA -0.432 51.450 52.037 -0.259 0.000 0.724 109 A CB 1.246 20.131 19.000 -0.192 0.000 1.248 109 A HN 1.317 nan 8.150 nan 0.000 0.424 110 V N 1.666 121.272 119.914 -0.513 0.000 2.370 110 V HA 0.392 4.513 4.120 0.000 0.000 0.279 110 V C -0.294 175.580 176.094 -0.366 0.000 1.029 110 V CA -0.347 61.658 62.300 -0.490 0.000 0.870 110 V CB 0.568 31.831 31.823 -0.934 0.000 0.984 110 V HN 0.997 nan 8.190 nan 0.000 0.451 111 c N 3.789 122.287 118.600 -0.170 0.000 2.561 111 c HA 0.581 5.152 4.570 0.000 0.000 0.319 111 c C 0.139 174.221 174.090 -0.014 0.000 1.198 111 c CA -1.022 55.257 56.329 -0.083 0.000 1.665 111 c CB 1.305 43.805 42.510 -0.017 0.000 2.258 111 c HN 0.905 nan 8.230 nan 0.000 0.493 112 E N 1.181 121.386 120.200 0.007 0.000 2.174 112 E HA 0.602 4.952 4.350 0.000 0.000 0.282 112 E C -0.543 176.100 176.600 0.073 0.000 0.992 112 E CA -0.142 56.288 56.400 0.051 0.000 0.803 112 E CB 1.117 30.843 29.700 0.043 0.000 1.090 112 E HN 0.872 nan 8.360 nan 0.000 0.396 113 A N 5.130 128.023 122.820 0.122 0.000 2.325 113 A HA 0.470 4.790 4.320 0.000 0.000 0.333 113 A C -1.925 175.749 177.584 0.152 0.000 1.155 113 A CA -1.403 50.695 52.037 0.101 0.000 0.814 113 A CB 0.935 19.976 19.000 0.067 0.000 1.206 113 A HN 0.643 nan 8.150 nan 0.000 0.482 114 P HA 0.089 nan 4.420 nan 0.000 0.225 114 P C 0.416 177.769 177.300 0.088 0.000 1.156 114 P CA 1.557 64.708 63.100 0.084 0.000 0.787 114 P CB 0.357 32.060 31.700 0.005 0.000 0.802 115 A N -0.947 121.771 122.820 -0.169 0.000 2.524 115 A HA 0.668 4.989 4.320 0.000 0.000 0.286 115 A C -0.456 176.402 177.584 -1.209 0.000 1.203 115 A CA -0.788 50.845 52.037 -0.674 0.000 0.736 115 A CB 0.484 19.180 19.000 -0.506 0.000 1.322 115 A HN -0.019 nan 8.150 nan 0.000 0.424 116 M N 0.887 119.578 119.600 -1.514 0.000 2.250 116 M HA 0.401 4.881 4.480 0.000 0.000 0.337 116 M C -0.870 175.237 176.300 -0.321 0.000 1.161 116 M CA 0.715 55.465 55.300 -0.917 0.000 1.088 116 M CB 0.055 32.378 32.600 -0.461 0.000 1.639 116 M HN 0.388 nan 8.290 nan 0.000 0.447 117 V N 7.375 127.250 119.914 -0.066 0.000 2.628 117 V HA 0.735 4.855 4.120 0.000 0.000 0.306 117 V C -0.092 176.064 176.094 0.102 0.000 1.045 117 V CA -0.711 61.619 62.300 0.050 0.000 0.905 117 V CB 1.618 33.438 31.823 -0.005 0.000 0.997 117 V HN 1.045 nan 8.190 nan 0.000 0.436 118 M N 3.113 122.759 119.600 0.077 0.000 2.721 118 M HA 0.985 5.465 4.480 0.000 0.000 0.271 118 M C -1.292 174.918 176.300 -0.150 0.000 1.259 118 M CA -0.744 54.538 55.300 -0.031 0.000 0.835 118 M CB 2.312 34.862 32.600 -0.083 0.000 1.689 118 M HN 0.616 nan 8.290 nan 0.000 0.470 119 A N 1.255 123.983 122.820 -0.154 0.000 2.340 119 A HA 0.897 5.217 4.320 0.000 0.000 0.331 119 A C -0.686 176.725 177.584 -0.289 0.000 1.140 119 A CA -0.631 51.260 52.037 -0.244 0.000 0.801 119 A CB 1.539 20.440 19.000 -0.165 0.000 1.234 119 A HN 1.413 nan 8.150 nan 0.000 0.469 120 V N -0.308 119.366 119.914 -0.399 0.000 2.789 120 V HA 0.689 4.809 4.120 0.000 0.000 0.311 120 V C -0.790 175.020 176.094 -0.475 0.000 1.073 120 V CA -0.766 61.338 62.300 -0.327 0.000 0.921 120 V CB 1.663 33.334 31.823 -0.254 0.000 1.009 120 V HN 0.903 nan 8.190 nan 0.000 0.426 121 H N 2.389 121.437 119.070 -0.036 0.000 2.569 121 H HA 0.484 5.040 4.556 0.001 0.000 0.357 121 H C 0.680 176.000 175.328 -0.012 0.000 1.153 121 H CA 0.115 56.163 56.048 0.000 0.000 1.193 121 H CB 2.478 32.259 29.762 0.032 0.000 1.602 121 H HN 0.891 nan 8.280 nan 0.000 0.523 122 S N 1.181 116.937 115.700 0.093 0.000 2.456 122 S HA -0.075 4.396 4.470 0.000 0.000 0.224 122 S C 0.670 175.302 174.600 0.054 0.000 1.035 122 S CA 0.190 58.415 58.200 0.042 0.000 0.940 122 S CB 0.259 63.464 63.200 0.009 0.000 0.799 122 S HN 0.745 nan 8.310 nan 0.000 0.508 123 Q N 1.043 120.895 119.800 0.087 0.000 2.503 123 Q HA -0.151 4.190 4.340 0.000 0.000 0.267 123 Q C -0.063 175.960 176.000 0.038 0.000 1.030 123 Q CA 1.004 56.847 55.803 0.068 0.000 1.041 123 Q CB -2.444 26.320 28.738 0.044 0.000 1.406 123 Q HN 0.922 nan 8.270 nan 0.000 0.524 124 T N -3.713 110.859 114.554 0.029 0.000 2.754 124 T HA 0.656 5.006 4.350 0.000 0.000 0.296 124 T C 0.774 175.468 174.700 -0.010 0.000 1.205 124 T CA -0.468 61.630 62.100 -0.002 0.000 1.009 124 T CB 0.914 69.774 68.868 -0.013 0.000 1.368 124 T HN 0.332 nan 8.240 nan 0.000 0.509 125 I N -1.743 118.805 120.570 -0.036 0.000 3.444 125 I HA 0.206 4.376 4.170 0.000 0.000 0.287 125 I C 0.084 176.173 176.117 -0.047 0.000 1.302 125 I CA -0.180 61.094 61.300 -0.045 0.000 1.368 125 I CB -0.301 37.662 38.000 -0.062 0.000 1.048 125 I HN 0.302 nan 8.210 nan 0.000 0.487 126 Q N 1.792 121.569 119.800 -0.039 0.000 2.230 126 Q HA 0.417 4.758 4.340 0.000 0.000 0.248 126 Q C -0.116 175.857 176.000 -0.045 0.000 0.915 126 Q CA -0.818 54.961 55.803 -0.040 0.000 0.900 126 Q CB 2.305 31.024 28.738 -0.031 0.000 1.229 126 Q HN 0.190 nan 8.270 nan 0.000 0.439 127 I N 4.513 125.052 120.570 -0.052 0.000 2.533 127 I HA 0.098 4.268 4.170 0.000 0.000 0.284 127 I C -1.822 174.264 176.117 -0.052 0.000 1.109 127 I CA -2.076 59.189 61.300 -0.059 0.000 1.412 127 I CB -0.093 37.874 38.000 -0.054 0.000 1.396 127 I HN 0.249 nan 8.210 nan 0.000 0.543 128 P HA 0.269 nan 4.420 nan 0.000 0.280 128 P C -2.658 174.597 177.300 -0.076 0.000 1.244 128 P CA -1.410 61.651 63.100 -0.065 0.000 0.784 128 P CB 0.446 32.099 31.700 -0.077 0.000 0.913 129 P HA 0.113 nan 4.420 nan 0.000 0.277 129 P C -0.145 177.100 177.300 -0.092 0.000 1.240 129 P CA -0.251 62.811 63.100 -0.063 0.000 0.798 129 P CB 0.730 32.403 31.700 -0.045 0.000 0.979 130 c N 3.047 121.601 118.600 -0.077 0.000 2.657 130 c HA 0.241 4.811 4.570 0.000 0.000 0.404 130 c C -1.645 172.373 174.090 -0.120 0.000 1.291 130 c CA -0.620 55.645 56.329 -0.106 0.000 2.218 130 c CB -0.914 41.592 42.510 -0.007 0.000 2.687 130 c HN 0.550 nan 8.230 nan 0.000 0.634 131 P HA 0.073 nan 4.420 nan 0.000 0.269 131 P C -0.520 176.791 177.300 0.019 0.000 1.217 131 P CA 0.260 63.197 63.100 -0.272 0.000 0.783 131 P CB 0.298 31.549 31.700 -0.747 0.000 0.898 132 S N 1.269 117.004 115.700 0.059 0.000 2.546 132 S HA 0.321 4.791 4.470 0.000 0.000 0.290 132 S C 1.476 176.226 174.600 0.251 0.000 1.290 132 S CA 0.858 59.129 58.200 0.117 0.000 1.069 132 S CB -0.520 62.723 63.200 0.071 0.000 0.846 132 S HN 0.933 nan 8.310 nan 0.000 0.495 133 G N 1.785 110.698 108.800 0.189 0.000 2.175 133 G HA2 -0.216 3.745 3.960 0.000 0.000 0.244 133 G HA3 -0.216 3.745 3.960 0.000 0.000 0.244 133 G C -0.409 174.548 174.900 0.096 0.000 0.982 133 G CA -0.342 44.837 45.100 0.131 0.000 0.641 133 G HN 0.583 nan 8.290 nan 0.000 0.527 134 W N 1.433 122.703 121.300 -0.051 0.000 2.627 134 W HA 0.729 5.389 4.660 0.001 0.000 0.339 134 W C 0.630 177.111 176.519 -0.063 0.000 1.058 134 W CA -0.243 57.061 57.345 -0.067 0.000 1.223 134 W CB 1.659 31.070 29.460 -0.081 0.000 1.389 134 W HN 0.524 nan 8.180 nan 0.000 0.541 135 S N 0.334 116.113 115.700 0.132 0.000 2.621 135 S HA 0.653 5.123 4.470 0.000 0.000 0.302 135 S C -0.320 174.312 174.600 0.053 0.000 1.093 135 S CA -0.883 57.356 58.200 0.065 0.000 1.017 135 S CB 1.684 64.894 63.200 0.016 0.000 1.077 135 S HN 0.372 nan 8.310 nan 0.000 0.517 136 S N 0.753 116.469 115.700 0.028 0.000 2.545 136 S HA 0.403 4.873 4.470 0.000 0.000 0.275 136 S C 0.626 175.233 174.600 0.011 0.000 1.299 136 S CA -0.814 57.387 58.200 0.003 0.000 1.048 136 S CB -0.312 62.894 63.200 0.010 0.000 0.938 136 S HN 0.691 nan 8.310 nan 0.000 0.496 137 L N 3.018 124.220 121.223 -0.036 0.000 2.349 137 L HA 0.426 4.767 4.340 0.000 0.000 0.200 137 L C 0.095 177.111 176.870 0.244 0.000 1.064 137 L CA -0.039 54.830 54.840 0.047 0.000 0.821 137 L CB 0.070 42.072 42.059 -0.096 0.000 1.027 137 L HN 0.863 nan 8.230 nan 0.000 0.476 138 W N 0.377 121.700 121.300 0.038 0.000 2.982 138 W HA 0.562 5.222 4.660 0.000 0.000 0.344 138 W C -1.628 174.907 176.519 0.026 0.000 1.215 138 W CA -1.692 55.676 57.345 0.039 0.000 1.182 138 W CB 0.040 29.536 29.460 0.059 0.000 1.437 138 W HN -0.053 nan 8.180 nan 0.000 0.570 139 I N 0.710 121.501 120.570 0.367 0.000 2.797 139 I HA 1.103 5.273 4.170 0.000 0.000 0.307 139 I C 0.162 176.463 176.117 0.308 0.000 1.033 139 I CA -0.748 60.671 61.300 0.198 0.000 1.071 139 I CB 1.982 40.023 38.000 0.067 0.000 1.255 139 I HN 1.041 nan 8.210 nan 0.000 0.445 140 G N 2.210 111.104 108.800 0.156 0.000 2.510 140 G HA2 0.472 4.432 3.960 0.000 0.000 0.277 140 G HA3 0.472 4.432 3.960 0.000 0.000 0.277 140 G C -2.236 172.621 174.900 -0.072 0.000 1.223 140 G CA -0.643 44.564 45.100 0.179 0.000 0.887 140 G HN 0.580 nan 8.290 nan 0.000 0.485 141 Y N 0.323 120.857 120.300 0.390 0.000 2.429 141 Y HA 0.593 5.143 4.550 0.001 0.000 0.342 141 Y C 0.519 176.824 175.900 0.675 0.000 1.004 141 Y CA -0.730 57.648 58.100 0.463 0.000 1.075 141 Y CB 2.498 41.221 38.460 0.438 0.000 1.214 141 Y HN 0.282 nan 8.280 nan 0.000 0.455 142 S N 3.580 119.757 115.700 0.795 0.000 2.498 142 S HA 0.115 4.585 4.470 0.000 0.000 0.314 142 S C -0.862 174.191 174.600 0.755 0.000 1.141 142 S CA -0.224 58.406 58.200 0.715 0.000 1.087 142 S CB -0.867 62.634 63.200 0.502 0.000 1.178 142 S HN 0.408 nan 8.310 nan 0.000 0.533 143 F N 4.316 124.470 119.950 0.340 0.000 2.391 143 F HA 0.440 4.967 4.527 0.000 0.000 0.359 143 F C 0.611 176.343 175.800 -0.114 0.000 1.122 143 F CA -0.697 57.196 58.000 -0.180 0.000 1.120 143 F CB 0.975 39.804 39.000 -0.284 0.000 1.142 143 F HN 0.288 nan 8.300 nan 0.000 0.483 144 V N 7.163 126.809 119.914 -0.447 0.000 3.151 144 V HA 0.313 4.433 4.120 0.000 0.000 0.241 144 V C 0.193 175.929 176.094 -0.595 0.000 1.173 144 V CA 1.136 63.185 62.300 -0.418 0.000 1.154 144 V CB 0.303 31.994 31.823 -0.220 0.000 0.898 144 V HN 0.771 nan 8.190 nan 0.000 0.473 145 M N 0.087 119.293 119.600 -0.658 0.000 3.008 145 M HA 0.489 4.969 4.480 0.000 0.000 0.271 145 M C -1.835 174.206 176.300 -0.432 0.000 1.265 145 M CA -0.580 54.293 55.300 -0.712 0.000 0.817 145 M CB 1.839 34.035 32.600 -0.673 0.000 1.638 145 M HN 0.352 nan 8.290 nan 0.000 0.479 146 H N -1.059 117.843 119.070 -0.280 0.000 3.037 146 H HA 0.770 5.326 4.556 0.000 0.000 0.336 146 H C -1.824 173.450 175.328 -0.090 0.000 1.323 146 H CA -0.324 55.751 56.048 0.044 0.000 1.159 146 H CB 1.746 31.417 29.762 -0.151 0.000 1.882 146 H HN 1.004 nan 8.280 nan 0.000 0.535 147 T N -1.548 113.204 114.554 0.331 0.000 2.883 147 T HA 0.616 4.966 4.350 0.000 0.000 0.301 147 T C -0.337 174.534 174.700 0.284 0.000 1.158 147 T CA -0.303 61.888 62.100 0.153 0.000 1.007 147 T CB 2.653 71.629 68.868 0.182 0.000 1.186 147 T HN 0.717 nan 8.240 nan 0.000 0.499 148 S N -0.128 115.663 115.700 0.152 0.000 4.143 148 S HA 0.739 5.209 4.470 0.000 0.000 0.215 148 S C -0.162 174.478 174.600 0.067 0.000 1.163 148 S CA 0.059 58.380 58.200 0.201 0.000 1.458 148 S CB -0.137 63.312 63.200 0.414 0.000 1.636 148 S HN 1.536 nan 8.310 nan 0.000 0.716 149 A N 0.541 123.397 122.820 0.060 0.000 2.566 149 A HA 0.438 4.758 4.320 0.000 0.000 0.245 149 A C 1.407 178.948 177.584 -0.072 0.000 1.056 149 A CA 0.992 52.997 52.037 -0.054 0.000 0.757 149 A CB -1.554 17.307 19.000 -0.231 0.000 0.979 149 A HN 2.116 nan 8.150 nan 0.000 0.508 150 G N 1.287 110.068 108.800 -0.032 0.000 2.166 150 G HA2 0.086 4.047 3.960 0.000 0.000 0.260 150 G HA3 0.086 4.047 3.960 0.000 0.000 0.260 150 G C 1.113 175.999 174.900 -0.023 0.000 0.986 150 G CA 1.181 46.269 45.100 -0.021 0.000 0.683 150 G HN 2.733 nan 8.290 nan 0.000 0.527 151 A N -2.056 120.754 122.820 -0.018 0.000 2.826 151 A HA -0.147 4.174 4.320 0.000 0.000 0.274 151 A C 0.683 178.237 177.584 -0.051 0.000 1.443 151 A CA 2.314 54.349 52.037 -0.004 0.000 0.833 151 A CB -1.257 17.755 19.000 0.020 0.000 1.023 151 A HN 0.971 nan 8.150 nan 0.000 0.600 152 E N -0.869 119.287 120.200 -0.073 0.000 2.283 152 E HA 0.691 5.041 4.350 0.000 0.000 0.267 152 E C 0.770 177.230 176.600 -0.234 0.000 1.045 152 E CA 0.664 56.989 56.400 -0.126 0.000 0.884 152 E CB 1.623 31.277 29.700 -0.077 0.000 1.106 152 E HN 1.230 nan 8.360 nan 0.000 0.408 153 G N -0.135 108.397 108.800 -0.447 0.000 2.393 153 G HA2 0.420 4.380 3.960 0.000 0.000 0.264 153 G HA3 0.420 4.380 3.960 0.000 0.000 0.264 153 G C -0.992 173.328 174.900 -0.966 0.000 1.221 153 G CA 0.184 44.716 45.100 -0.946 0.000 0.912 153 G HN 0.702 nan 8.290 nan 0.000 0.483 154 S N -2.449 112.525 115.700 -1.209 0.000 2.714 154 S HA 0.931 5.402 4.470 0.000 0.000 0.280 154 S C -0.105 173.829 174.600 -1.110 0.000 1.200 154 S CA 0.463 58.134 58.200 -0.882 0.000 0.900 154 S CB 1.263 64.101 63.200 -0.603 0.000 1.235 154 S HN 2.486 nan 8.310 nan 0.000 0.512 155 G N -0.572 107.829 108.800 -0.665 0.000 2.682 155 G HA2 0.614 4.574 3.960 0.000 0.000 0.303 155 G HA3 0.614 4.574 3.960 0.000 0.000 0.303 155 G C -2.203 172.492 174.900 -0.341 0.000 1.341 155 G CA -0.650 44.093 45.100 -0.595 0.000 0.784 155 G HN 0.607 nan 8.290 nan 0.000 0.497 156 Q N -0.558 119.055 119.800 -0.311 0.000 2.301 156 Q HA 0.696 5.036 4.340 0.000 0.000 0.267 156 Q C -0.152 175.779 176.000 -0.116 0.000 1.035 156 Q CA -0.852 54.858 55.803 -0.156 0.000 0.856 156 Q CB 2.019 30.698 28.738 -0.100 0.000 1.337 156 Q HN 0.863 nan 8.270 nan 0.000 0.450 157 A N 2.041 124.834 122.820 -0.044 0.000 2.366 157 A HA 0.295 4.615 4.320 0.000 0.000 0.272 157 A C 0.867 178.461 177.584 0.016 0.000 1.135 157 A CA -0.310 51.711 52.037 -0.025 0.000 0.804 157 A CB -0.005 18.996 19.000 0.003 0.000 1.064 157 A HN 0.823 nan 8.150 nan 0.000 0.499 158 L N 1.860 123.081 121.223 -0.003 0.000 2.549 158 L HA -0.137 4.203 4.340 0.000 0.000 0.229 158 L C 2.205 179.187 176.870 0.187 0.000 1.158 158 L CA 1.240 56.109 54.840 0.049 0.000 0.842 158 L CB -0.151 41.867 42.059 -0.068 0.000 0.952 158 L HN 0.843 nan 8.230 nan 0.000 0.452 159 A N -1.672 121.206 122.820 0.097 0.000 2.390 159 A HA 0.127 4.447 4.320 0.000 0.000 0.232 159 A C 1.012 178.629 177.584 0.055 0.000 1.233 159 A CA -0.053 52.021 52.037 0.062 0.000 0.907 159 A CB 0.156 19.167 19.000 0.019 0.000 0.967 159 A HN 0.212 nan 8.150 nan 0.000 0.512 160 S N 0.134 115.888 115.700 0.089 0.000 2.562 160 S HA 0.410 4.880 4.470 0.000 0.000 0.275 160 S C -1.820 172.855 174.600 0.125 0.000 1.281 160 S CA -1.294 56.965 58.200 0.098 0.000 1.045 160 S CB 1.060 64.322 63.200 0.105 0.000 0.962 160 S HN 0.062 nan 8.310 nan 0.000 0.503 161 P HA 0.026 nan 4.420 nan 0.000 0.221 161 P C 1.351 178.872 177.300 0.368 0.000 1.145 161 P CA 0.932 64.122 63.100 0.150 0.000 0.795 161 P CB -0.163 31.613 31.700 0.126 0.000 0.775 162 G N -0.029 108.960 108.800 0.315 0.000 2.471 162 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 162 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 162 G C 1.403 176.512 174.900 0.348 0.000 1.125 162 G CA 0.897 46.201 45.100 0.340 0.000 0.775 162 G HN 0.411 nan 8.290 nan 0.000 0.548 163 S N -1.848 114.040 115.700 0.313 0.000 2.603 163 S HA 0.136 4.606 4.470 0.000 0.000 0.220 163 S C 0.670 175.580 174.600 0.518 0.000 0.967 163 S CA -0.142 58.269 58.200 0.350 0.000 0.920 163 S CB -0.272 63.109 63.200 0.302 0.000 0.773 163 S HN 0.176 nan 8.310 nan 0.000 0.529 164 c N 2.507 121.405 118.600 0.497 0.000 2.409 164 c HA 0.568 5.138 4.570 0.000 0.000 0.297 164 c C -0.235 174.238 174.090 0.638 0.000 1.083 164 c CA -1.127 55.522 56.329 0.535 0.000 1.515 164 c CB -1.288 41.427 42.510 0.341 0.000 1.869 164 c HN 0.621 nan 8.230 nan 0.000 0.413 165 L N 5.193 126.764 121.223 0.579 0.000 2.331 165 L HA 0.291 4.632 4.340 0.000 0.000 0.278 165 L C 1.368 178.514 176.870 0.460 0.000 1.106 165 L CA 0.136 55.237 54.840 0.436 0.000 0.824 165 L CB 1.206 43.450 42.059 0.310 0.000 1.142 165 L HN 0.684 nan 8.230 nan 0.000 0.443 166 E N 1.574 121.930 120.200 0.260 0.000 2.150 166 E HA -0.079 4.272 4.350 0.000 0.000 0.193 166 E C -0.252 176.542 176.600 0.324 0.000 0.985 166 E CA 0.783 57.326 56.400 0.238 0.000 0.814 166 E CB 0.289 29.977 29.700 -0.021 0.000 0.752 166 E HN 0.513 nan 8.360 nan 0.000 0.466 167 E N 0.603 120.941 120.200 0.231 0.000 2.165 167 E HA 0.158 4.508 4.350 0.000 0.000 0.266 167 E C -1.025 175.594 176.600 0.031 0.000 0.889 167 E CA -0.644 55.845 56.400 0.148 0.000 0.756 167 E CB 1.265 31.000 29.700 0.058 0.000 1.131 167 E HN -0.011 nan 8.360 nan 0.000 0.411 168 F N 3.944 123.644 119.950 -0.417 0.000 2.484 168 F HA 0.232 4.759 4.527 0.000 0.000 0.360 168 F C -0.045 175.550 175.800 -0.342 0.000 1.101 168 F CA 0.067 57.653 58.000 -0.691 0.000 1.251 168 F CB 0.506 38.643 39.000 -1.439 0.000 1.132 168 F HN 0.164 nan 8.300 nan 0.000 0.570 169 R N 3.582 123.422 120.500 -1.099 0.000 2.548 169 R HA 0.155 4.495 4.340 0.000 0.000 0.280 169 R C 0.459 176.303 176.300 -0.759 0.000 1.061 169 R CA 0.026 55.752 56.100 -0.623 0.000 0.915 169 R CB 1.578 31.729 30.300 -0.248 0.000 1.210 169 R HN 0.778 nan 8.270 nan 0.000 0.442 170 S N 0.375 115.811 115.700 -0.439 0.000 2.453 170 S HA 0.011 4.481 4.470 0.000 0.000 0.231 170 S C 0.922 175.490 174.600 -0.054 0.000 1.005 170 S CA 0.709 58.803 58.200 -0.178 0.000 0.949 170 S CB 0.281 63.467 63.200 -0.024 0.000 0.774 170 S HN 0.612 nan 8.310 nan 0.000 0.510 171 A N 2.324 125.072 122.820 -0.120 0.000 3.030 171 A HA 0.599 4.919 4.320 0.000 0.000 0.335 171 A C -1.853 175.715 177.584 -0.026 0.000 1.089 171 A CA -1.318 50.658 52.037 -0.103 0.000 0.807 171 A CB 0.846 19.715 19.000 -0.217 0.000 1.099 171 A HN 0.287 nan 8.150 nan 0.000 0.474 172 P HA 0.077 nan 4.420 nan 0.000 0.241 172 P C -0.140 177.303 177.300 0.240 0.000 1.191 172 P CA 0.657 63.791 63.100 0.057 0.000 0.771 172 P CB -0.349 31.275 31.700 -0.126 0.000 0.929 173 F N -1.485 118.587 119.950 0.203 0.000 2.613 173 F HA 0.694 5.221 4.527 0.000 0.000 0.314 173 F C -1.043 174.884 175.800 0.211 0.000 1.075 173 F CA -2.140 55.986 58.000 0.209 0.000 0.945 173 F CB 0.971 40.067 39.000 0.160 0.000 1.310 173 F HN -0.326 nan 8.300 nan 0.000 0.467 174 I N 1.413 122.128 120.570 0.242 0.000 2.603 174 I HA 0.407 4.577 4.170 0.000 0.000 0.300 174 I C -1.049 175.145 176.117 0.129 0.000 1.017 174 I CA -0.692 60.511 61.300 -0.161 0.000 1.098 174 I CB 1.964 39.742 38.000 -0.371 0.000 1.279 174 I HN 0.941 nan 8.210 nan 0.000 0.437 175 E N 6.227 126.415 120.200 -0.022 0.000 2.156 175 E HA 0.409 4.759 4.350 0.000 0.000 0.279 175 E C -1.660 174.701 176.600 -0.397 0.000 0.965 175 E CA -0.599 55.677 56.400 -0.207 0.000 0.789 175 E CB 1.186 30.948 29.700 0.102 0.000 1.098 175 E HN 0.645 nan 8.360 nan 0.000 0.397 176 c N 3.153 121.443 118.600 -0.515 0.000 2.667 176 c HA 0.590 5.160 4.570 0.000 0.000 0.323 176 c C -0.724 172.957 174.090 -0.680 0.000 1.214 176 c CA -0.683 55.344 56.329 -0.503 0.000 1.721 176 c CB 0.875 43.330 42.510 -0.093 0.000 2.275 176 c HN 0.863 nan 8.230 nan 0.000 0.491 177 H N -0.864 118.125 119.070 -0.135 0.000 2.747 177 H HA 0.440 4.996 4.556 0.000 0.000 0.371 177 H C 1.069 176.258 175.328 -0.232 0.000 1.161 177 H CA -0.063 55.839 56.048 -0.243 0.000 1.167 177 H CB 1.127 30.728 29.762 -0.269 0.000 1.732 177 H HN 0.788 nan 8.280 nan 0.000 0.544 178 G N 0.712 109.414 108.800 -0.164 0.000 2.485 178 G HA2 -0.305 3.656 3.960 0.000 0.000 0.221 178 G HA3 -0.305 3.656 3.960 0.000 0.000 0.221 178 G C 1.457 176.230 174.900 -0.212 0.000 1.115 178 G CA 0.997 45.941 45.100 -0.260 0.000 0.751 178 G HN 0.735 nan 8.290 nan 0.000 0.567 179 R N -0.282 120.136 120.500 -0.136 0.000 2.316 179 R HA 0.304 4.644 4.340 0.000 0.000 0.202 179 R C 1.597 177.852 176.300 -0.076 0.000 1.029 179 R CA 1.050 57.084 56.100 -0.110 0.000 1.018 179 R CB -0.252 29.991 30.300 -0.096 0.000 0.888 179 R HN 0.460 nan 8.270 nan 0.000 0.471 180 G N 0.252 109.011 108.800 -0.068 0.000 2.163 180 G HA2 -0.265 3.695 3.960 0.000 0.000 0.213 180 G HA3 -0.265 3.695 3.960 0.000 0.000 0.213 180 G C 0.136 175.024 174.900 -0.019 0.000 0.991 180 G CA 0.123 45.194 45.100 -0.049 0.000 0.653 180 G HN 0.578 nan 8.290 nan 0.000 0.518 181 T N -1.760 112.806 114.554 0.019 0.000 2.943 181 T HA 0.720 5.070 4.350 0.000 0.000 0.284 181 T C 0.044 174.727 174.700 -0.029 0.000 1.015 181 T CA -0.224 61.902 62.100 0.044 0.000 1.042 181 T CB 2.747 71.707 68.868 0.153 0.000 1.055 181 T HN 0.776 nan 8.240 nan 0.000 0.500 182 c N 1.852 120.396 118.600 -0.094 0.000 2.994 182 c HA 0.926 5.496 4.570 0.000 0.000 0.305 182 c C -0.335 173.619 174.090 -0.226 0.000 1.251 182 c CA -0.689 55.514 56.329 -0.209 0.000 1.478 182 c CB 1.763 44.131 42.510 -0.237 0.000 1.922 182 c HN 1.117 nan 8.230 nan 0.000 0.472 183 N N -0.723 117.828 118.700 -0.249 0.000 3.185 183 N HA 0.421 5.161 4.740 0.000 0.000 0.238 183 N C -2.193 173.021 175.510 -0.493 0.000 1.451 183 N CA -0.547 52.266 53.050 -0.396 0.000 0.888 183 N CB 0.844 39.075 38.487 -0.428 0.000 1.413 183 N HN 0.600 nan 8.380 nan 0.000 0.511 184 Y N 0.713 120.782 120.300 -0.385 0.000 2.323 184 Y HA 0.488 5.038 4.550 0.000 0.000 0.331 184 Y C -0.417 175.195 175.900 -0.480 0.000 1.092 184 Y CA 0.052 57.997 58.100 -0.259 0.000 1.150 184 Y CB 0.897 39.248 38.460 -0.182 0.000 1.200 184 Y HN 0.336 nan 8.280 nan 0.000 0.472 185 Y N -0.324 120.068 120.300 0.153 0.000 2.524 185 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 185 Y C 0.934 176.882 175.900 0.079 0.000 1.012 185 Y CA -0.907 57.260 58.100 0.111 0.000 1.068 185 Y CB 1.880 40.411 38.460 0.120 0.000 1.249 185 Y HN 0.677 nan 8.280 nan 0.000 0.468 186 A N 1.256 124.193 122.820 0.195 0.000 2.024 186 A HA -0.217 4.103 4.320 0.000 0.000 0.220 186 A C 1.487 179.106 177.584 0.059 0.000 1.164 186 A CA 2.011 54.124 52.037 0.127 0.000 0.643 186 A CB -0.674 18.395 19.000 0.115 0.000 0.806 186 A HN 0.797 nan 8.150 nan 0.000 0.451 187 N N 0.088 118.771 118.700 -0.029 0.000 2.313 187 N HA 0.294 5.035 4.740 0.000 0.000 0.207 187 N C 0.129 175.398 175.510 -0.401 0.000 1.141 187 N CA 0.554 53.343 53.050 -0.434 0.000 0.830 187 N CB -0.371 37.941 38.487 -0.291 0.000 1.008 187 N HN 0.274 nan 8.380 nan 0.000 0.481 188 A N 1.091 123.903 122.820 -0.014 0.000 2.539 188 A HA 0.350 4.671 4.320 0.000 0.000 0.306 188 A C -1.088 176.668 177.584 0.286 0.000 1.392 188 A CA -0.404 51.740 52.037 0.178 0.000 1.060 188 A CB -0.464 18.564 19.000 0.047 0.000 1.134 188 A HN 0.228 nan 8.150 nan 0.000 0.542 189 Y N 1.328 121.832 120.300 0.341 0.000 2.330 189 Y HA 0.482 5.033 4.550 0.000 0.000 0.336 189 Y C 0.850 176.955 175.900 0.342 0.000 1.036 189 Y CA -1.469 56.748 58.100 0.196 0.000 1.125 189 Y CB 1.720 40.208 38.460 0.046 0.000 1.194 189 Y HN 0.663 nan 8.280 nan 0.000 0.469 190 S N 2.785 118.710 115.700 0.376 0.000 2.454 190 S HA 0.769 5.239 4.470 0.000 0.000 0.306 190 S C -1.155 173.492 174.600 0.079 0.000 1.100 190 S CA -0.713 57.757 58.200 0.449 0.000 1.087 190 S CB 0.589 64.124 63.200 0.559 0.000 1.019 190 S HN 0.284 nan 8.310 nan 0.000 0.480 191 F N 1.761 121.702 119.950 -0.015 0.000 2.436 191 F HA 0.669 5.197 4.527 0.000 0.000 0.340 191 F C -0.481 175.202 175.800 -0.196 0.000 1.113 191 F CA -0.734 57.251 58.000 -0.025 0.000 1.022 191 F CB 1.131 40.080 39.000 -0.086 0.000 1.128 191 F HN 0.636 nan 8.300 nan 0.000 0.466 192 W N 3.306 124.802 121.300 0.325 0.000 2.864 192 W HA 0.668 5.328 4.660 0.000 0.000 0.343 192 W C -1.014 175.625 176.519 0.200 0.000 1.109 192 W CA -0.932 56.602 57.345 0.314 0.000 1.192 192 W CB 0.905 30.599 29.460 0.390 0.000 1.426 192 W HN 0.185 nan 8.180 nan 0.000 0.529 193 L N 2.865 124.308 121.223 0.367 0.000 2.453 193 L HA 0.391 4.732 4.340 0.000 0.000 0.272 193 L C 0.731 177.750 176.870 0.247 0.000 1.182 193 L CA -0.267 54.694 54.840 0.202 0.000 0.858 193 L CB 0.128 42.238 42.059 0.085 0.000 1.120 193 L HN 0.623 nan 8.230 nan 0.000 0.474 194 A N 1.997 124.922 122.820 0.175 0.000 2.252 194 A HA 0.584 4.904 4.320 0.000 0.000 0.305 194 A C 0.090 177.747 177.584 0.121 0.000 1.097 194 A CA -0.483 51.653 52.037 0.166 0.000 0.849 194 A CB 0.759 19.845 19.000 0.143 0.000 1.142 194 A HN 0.712 nan 8.150 nan 0.000 0.499 195 T N 0.130 114.752 114.554 0.113 0.000 2.794 195 T HA 0.544 4.894 4.350 0.000 0.000 0.296 195 T C -0.191 174.537 174.700 0.046 0.000 0.949 195 T CA -0.205 61.925 62.100 0.050 0.000 1.101 195 T CB 0.014 68.867 68.868 -0.024 0.000 0.905 195 T HN 0.315 nan 8.240 nan 0.000 0.516 196 I N 2.530 123.114 120.570 0.023 0.000 2.418 196 I HA 0.327 4.497 4.170 0.000 0.000 0.287 196 I C 0.345 176.460 176.117 -0.002 0.000 1.008 196 I CA -0.863 60.442 61.300 0.009 0.000 1.104 196 I CB 1.666 39.660 38.000 -0.010 0.000 1.264 196 I HN 0.787 nan 8.210 nan 0.000 0.438 197 E N 5.311 125.510 120.200 -0.002 0.000 2.313 197 E HA 0.263 4.613 4.350 0.000 0.000 0.276 197 E C 0.752 177.354 176.600 0.004 0.000 1.031 197 E CA -0.434 55.965 56.400 -0.001 0.000 0.857 197 E CB 1.515 31.216 29.700 0.001 0.000 1.040 197 E HN 0.380 nan 8.360 nan 0.000 0.408 198 R N 1.129 121.635 120.500 0.010 0.000 2.119 198 R HA -0.198 4.142 4.340 0.000 0.000 0.246 198 R C 2.390 178.716 176.300 0.043 0.000 1.146 198 R CA 1.973 58.087 56.100 0.024 0.000 0.962 198 R CB -0.297 30.020 30.300 0.027 0.000 0.863 198 R HN 0.548 nan 8.270 nan 0.000 0.442 199 S N 0.495 116.217 115.700 0.036 0.000 2.447 199 S HA -0.072 4.398 4.470 0.000 0.000 0.233 199 S C 1.336 175.969 174.600 0.055 0.000 1.006 199 S CA 0.866 59.094 58.200 0.047 0.000 0.957 199 S CB 0.127 63.347 63.200 0.032 0.000 0.773 199 S HN 0.216 nan 8.310 nan 0.000 0.507 200 E N 0.618 120.839 120.200 0.035 0.000 2.476 200 E HA 0.285 4.635 4.350 0.000 0.000 0.196 200 E C 1.455 178.051 176.600 -0.008 0.000 1.029 200 E CA -0.083 56.333 56.400 0.026 0.000 0.896 200 E CB -0.214 29.495 29.700 0.015 0.000 1.012 200 E HN 0.633 nan 8.360 nan 0.000 0.475 201 M N -0.442 119.142 119.600 -0.026 0.000 2.106 201 M HA -0.151 4.329 4.480 0.000 0.000 0.259 201 M C 0.722 176.773 176.300 -0.415 0.000 1.068 201 M CA 1.710 56.883 55.300 -0.210 0.000 1.100 201 M CB -0.291 32.183 32.600 -0.211 0.000 1.351 201 M HN 0.019 nan 8.290 nan 0.000 0.404 202 F N 0.396 120.350 119.950 0.007 0.000 2.925 202 F HA 0.269 4.796 4.527 0.000 0.000 0.302 202 F C 0.238 176.042 175.800 0.007 0.000 1.189 202 F CA -0.356 57.648 58.000 0.006 0.000 1.346 202 F CB 0.106 39.108 39.000 0.003 0.000 0.954 202 F HN -0.221 nan 8.300 nan 0.000 0.506 203 K N 0.689 121.137 120.400 0.079 0.000 2.281 203 K HA 0.304 4.624 4.320 0.000 0.000 0.242 203 K C -0.276 176.341 176.600 0.027 0.000 0.971 203 K CA -1.036 55.288 56.287 0.062 0.000 0.834 203 K CB 1.981 34.510 32.500 0.049 0.000 1.181 203 K HN 0.023 nan 8.250 nan 0.000 0.435 204 K N 2.585 123.003 120.400 0.029 0.000 2.451 204 K HA 0.083 4.403 4.320 0.000 0.000 0.280 204 K C -2.084 174.522 176.600 0.010 0.000 1.020 204 K CA -0.874 55.423 56.287 0.017 0.000 1.008 204 K CB 0.057 32.568 32.500 0.019 0.000 0.917 204 K HN 0.160 nan 8.250 nan 0.000 0.478 205 P HA 0.015 nan 4.420 nan 0.000 0.269 205 P C -1.097 176.208 177.300 0.008 0.000 1.209 205 P CA -0.077 63.026 63.100 0.005 0.000 0.776 205 P CB 0.725 32.425 31.700 -0.001 0.000 0.876 206 T N 4.363 118.926 114.554 0.016 0.000 2.729 206 T HA 0.316 4.666 4.350 0.000 0.000 0.296 206 T C -1.964 172.733 174.700 -0.005 0.000 0.928 206 T CA -0.921 61.187 62.100 0.014 0.000 1.045 206 T CB -0.215 68.672 68.868 0.032 0.000 0.902 206 T HN 0.296 nan 8.240 nan 0.000 0.500 207 P HA 0.359 nan 4.420 nan 0.000 0.269 207 P C -0.732 176.524 177.300 -0.073 0.000 1.209 207 P CA -0.305 62.770 63.100 -0.043 0.000 0.776 207 P CB 0.592 32.275 31.700 -0.029 0.000 0.876 208 S N 0.617 116.239 115.700 -0.129 0.000 2.546 208 S HA 0.535 5.006 4.470 0.000 0.000 0.272 208 S C -1.131 173.369 174.600 -0.167 0.000 1.140 208 S CA -0.540 57.547 58.200 -0.188 0.000 0.920 208 S CB 0.895 63.837 63.200 -0.431 0.000 1.083 208 S HN 0.313 nan 8.310 nan 0.000 0.476 209 T N 5.317 119.802 114.554 -0.116 0.000 2.786 209 T HA 0.551 4.901 4.350 0.000 0.000 0.283 209 T C -0.752 173.902 174.700 -0.077 0.000 0.992 209 T CA -0.402 61.647 62.100 -0.086 0.000 0.954 209 T CB 0.511 69.348 68.868 -0.052 0.000 0.934 209 T HN 0.528 nan 8.240 nan 0.000 0.440 210 L N 3.353 124.531 121.223 -0.076 0.000 2.334 210 L HA 0.638 4.978 4.340 0.000 0.000 0.276 210 L C 0.227 177.076 176.870 -0.036 0.000 1.014 210 L CA -1.016 53.792 54.840 -0.054 0.000 0.815 210 L CB 1.774 43.795 42.059 -0.063 0.000 1.268 210 L HN 0.388 nan 8.230 nan 0.000 0.428 211 K N 1.076 121.459 120.400 -0.028 0.000 2.313 211 K HA 0.718 5.038 4.320 0.000 0.000 0.235 211 K C -0.466 176.121 176.600 -0.022 0.000 1.035 211 K CA -1.018 55.258 56.287 -0.019 0.000 0.868 211 K CB 1.718 34.209 32.500 -0.015 0.000 1.232 211 K HN 0.636 nan 8.250 nan 0.000 0.459 212 A N 0.386 123.197 122.820 -0.016 0.000 2.591 212 A HA 0.285 4.605 4.320 0.000 0.000 0.244 212 A C 1.150 178.718 177.584 -0.026 0.000 1.031 212 A CA 1.514 53.540 52.037 -0.017 0.000 0.767 212 A CB -1.208 17.783 19.000 -0.015 0.000 0.942 212 A HN 0.931 nan 8.150 nan 0.000 0.514 213 G N 1.514 110.292 108.800 -0.037 0.000 2.279 213 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 213 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 213 G C 0.482 175.347 174.900 -0.058 0.000 1.015 213 G CA 0.722 45.797 45.100 -0.042 0.000 0.621 213 G HN 1.430 nan 8.290 nan 0.000 0.506 214 E N 0.833 120.995 120.200 -0.062 0.000 2.630 214 E HA 0.465 4.815 4.350 0.000 0.000 0.218 214 E C 2.059 178.597 176.600 -0.103 0.000 0.977 214 E CA -0.226 56.134 56.400 -0.065 0.000 1.038 214 E CB -0.032 29.651 29.700 -0.029 0.000 1.051 214 E HN 0.428 nan 8.360 nan 0.000 0.487 215 L N 0.867 121.996 121.223 -0.156 0.000 2.043 215 L HA -0.136 4.204 4.340 0.000 0.000 0.212 215 L C 2.373 178.970 176.870 -0.454 0.000 1.075 215 L CA 1.566 56.259 54.840 -0.245 0.000 0.752 215 L CB -0.463 41.475 42.059 -0.201 0.000 0.891 215 L HN 0.158 nan 8.230 nan 0.000 0.432 216 R N -0.331 119.820 120.500 -0.581 0.000 2.307 216 R HA -0.061 4.279 4.340 0.000 0.000 0.199 216 R C 2.172 178.334 176.300 -0.231 0.000 1.000 216 R CA 1.160 56.912 56.100 -0.581 0.000 1.023 216 R CB -0.361 29.624 30.300 -0.524 0.000 0.908 216 R HN 0.517 nan 8.270 nan 0.000 0.473 217 T N -2.259 112.212 114.554 -0.138 0.000 2.977 217 T HA -0.149 4.201 4.350 0.000 0.000 0.271 217 T C 1.242 175.860 174.700 -0.135 0.000 1.105 217 T CA 1.091 63.136 62.100 -0.092 0.000 1.116 217 T CB -0.111 68.737 68.868 -0.035 0.000 0.878 217 T HN 0.371 nan 8.240 nan 0.000 0.509 218 H N -0.316 118.695 119.070 -0.099 0.000 2.785 218 H HA 0.413 4.970 4.556 0.000 0.000 0.268 218 H C -0.400 174.917 175.328 -0.018 0.000 1.153 218 H CA -0.345 55.676 56.048 -0.045 0.000 1.111 218 H CB 0.927 30.671 29.762 -0.031 0.000 1.633 218 H HN 0.254 nan 8.280 nan 0.000 0.576 219 V N 1.931 121.864 119.914 0.030 0.000 2.432 219 V HA 0.047 4.167 4.120 0.000 0.000 0.275 219 V C 0.837 177.016 176.094 0.143 0.000 1.043 219 V CA -0.331 62.020 62.300 0.086 0.000 0.925 219 V CB 1.576 33.353 31.823 -0.076 0.000 0.985 219 V HN 0.264 nan 8.190 nan 0.000 0.466 220 S N 5.865 121.688 115.700 0.206 0.000 2.568 220 S HA 0.275 4.746 4.470 0.000 0.000 0.282 220 S C 0.178 174.898 174.600 0.199 0.000 1.338 220 S CA -0.406 57.902 58.200 0.180 0.000 1.045 220 S CB 0.248 63.570 63.200 0.205 0.000 0.873 220 S HN 0.630 nan 8.310 nan 0.000 0.516 221 R N 1.377 121.934 120.500 0.096 0.000 2.674 221 R HA 0.687 5.028 4.340 0.000 0.000 0.266 221 R C -0.167 176.167 176.300 0.058 0.000 1.016 221 R CA -0.624 55.478 56.100 0.002 0.000 1.062 221 R CB 0.439 30.674 30.300 -0.108 0.000 1.142 221 R HN 0.899 nan 8.270 nan 0.000 0.517 222 c N -1.286 117.309 118.600 -0.008 0.000 3.241 222 c HA 0.719 5.290 4.570 0.000 0.000 0.312 222 c C -0.900 173.120 174.090 -0.116 0.000 1.350 222 c CA -0.924 55.340 56.329 -0.110 0.000 1.415 222 c CB 1.834 44.237 42.510 -0.178 0.000 1.770 222 c HN 0.810 nan 8.230 nan 0.000 0.466 223 Q N 0.626 120.306 119.800 -0.201 0.000 2.359 223 Q HA 0.728 5.068 4.340 0.000 0.000 0.274 223 Q C -1.811 174.002 176.000 -0.311 0.000 1.074 223 Q CA -0.457 55.231 55.803 -0.191 0.000 0.810 223 Q CB 2.373 31.026 28.738 -0.142 0.000 1.342 223 Q HN 0.796 nan 8.270 nan 0.000 0.427 224 V N 3.238 122.872 119.914 -0.468 0.000 2.394 224 V HA 0.524 4.644 4.120 0.000 0.000 0.282 224 V C -0.520 175.346 176.094 -0.380 0.000 1.031 224 V CA -0.372 61.564 62.300 -0.606 0.000 0.881 224 V CB 1.063 32.074 31.823 -1.354 0.000 0.982 224 V HN 0.902 nan 8.190 nan 0.000 0.451 225 c N 5.461 123.938 118.600 -0.205 0.000 2.779 225 c HA 0.772 5.343 4.570 0.000 0.000 0.314 225 c C -0.140 174.068 174.090 0.197 0.000 1.231 225 c CA -0.911 55.423 56.329 0.009 0.000 1.652 225 c CB 1.611 44.161 42.510 0.068 0.000 2.198 225 c HN 0.923 nan 8.230 nan 0.000 0.483 226 M N 1.917 121.632 119.600 0.192 0.000 2.393 226 M HA 0.477 4.957 4.480 0.000 0.000 0.299 226 M C -0.489 175.657 176.300 -0.257 0.000 1.103 226 M CA -0.330 54.973 55.300 0.005 0.000 0.910 226 M CB 1.192 33.743 32.600 -0.081 0.000 1.659 226 M HN 0.662 nan 8.290 nan 0.000 0.445 227 R N 3.917 123.889 120.500 -0.879 0.000 2.480 227 R HA 0.141 4.481 4.340 0.000 0.000 0.303 227 R C -0.766 175.196 176.300 -0.562 0.000 0.985 227 R CA 0.481 55.858 56.100 -1.205 0.000 1.051 227 R CB -0.047 29.482 30.300 -1.285 0.000 0.935 227 R HN 0.743 nan 8.270 nan 0.000 0.410 228 R N 2.102 122.357 120.500 -0.408 0.000 2.347 228 R HA 0.108 4.448 4.340 0.000 0.000 0.304 228 R C 0.440 176.614 176.300 -0.211 0.000 1.072 228 R CA 0.141 56.110 56.100 -0.218 0.000 0.980 228 R CB 0.612 30.835 30.300 -0.128 0.000 0.986 228 R HN 0.644 nan 8.270 nan 0.000 0.448 229 T N 0.000 114.461 114.554 -0.155 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 229 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658