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 1qxm_1_B DATA FIRST_RESID 4 DATA SEQUENCE TNANDLRNNE VFFISPSNNT NKVLDKISQS EVKLWNKLSG ANQKWRLIYD DATA SEQUENCE TNKQAYKIKV MDNTSLILTW NAPLSSVSVK TDTNGDNQYW YLLQNYISRN DATA SEQUENCE VIIRNYMNPN LVLQYNIDDT LMVSTQTSSS NQFFKFSNCI YEALNNRNCK DATA SEQUENCE LQTQLNSDRF LSKNLNSQII VLWQWFDSSR QKWIIEYNET KSAYTLKCQE DATA SEQUENCE NNRYLTWIQN SNNYVETYQS TDSLIQYWNI NYLDNDASKY ILYNLQDTNR DATA SEQUENCE VLDVYNSQIA NGTHVIVDSY HGNTNQQWII NLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.659 174.700 -0.068 0.000 1.109 4 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 4 T CB 0.000 68.788 68.868 -0.134 0.000 0.612 5 N N 1.778 120.468 118.700 -0.017 0.000 2.235 5 N HA 0.258 4.998 4.740 0.000 0.000 0.209 5 N C 1.600 177.062 175.510 -0.082 0.000 1.122 5 N CA 0.114 53.164 53.050 0.001 0.000 0.845 5 N CB 0.474 39.008 38.487 0.078 0.000 1.004 5 N HN 0.489 nan 8.380 nan 0.000 0.499 6 A N 1.558 124.132 122.820 -0.410 0.000 2.067 6 A HA -0.054 4.267 4.320 0.000 0.000 0.219 6 A C 1.579 178.917 177.584 -0.410 0.000 1.158 6 A CA 0.708 52.244 52.037 -0.835 0.000 0.661 6 A CB -0.199 17.558 19.000 -2.072 0.000 0.801 6 A HN 0.312 nan 8.150 nan 0.000 0.452 7 N N 0.773 119.347 118.700 -0.210 0.000 2.230 7 N HA 0.035 4.775 4.740 0.000 0.000 0.202 7 N C -0.880 174.761 175.510 0.219 0.000 1.119 7 N CA -0.015 53.093 53.050 0.097 0.000 0.851 7 N CB 0.115 38.663 38.487 0.102 0.000 0.990 7 N HN 0.353 nan 8.380 nan 0.000 0.497 8 D N 0.703 121.168 120.400 0.108 0.000 2.449 8 D HA 0.014 4.654 4.640 0.000 0.000 0.236 8 D C 0.926 177.315 176.300 0.149 0.000 1.149 8 D CA 0.141 54.192 54.000 0.086 0.000 0.878 8 D CB 1.220 42.058 40.800 0.064 0.000 1.198 8 D HN 0.059 nan 8.370 nan 0.000 0.446 9 L N 2.568 123.774 121.223 -0.029 0.000 2.511 9 L HA 0.093 4.433 4.340 0.000 0.000 0.239 9 L C 0.982 177.901 176.870 0.082 0.000 1.400 9 L CA 0.056 54.814 54.840 -0.138 0.000 1.226 9 L CB -0.710 41.108 42.059 -0.401 0.000 1.475 9 L HN 0.002 nan 8.230 nan 0.000 0.428 10 R N 0.544 121.178 120.500 0.223 0.000 2.539 10 R HA 0.118 4.458 4.340 0.000 0.000 0.275 10 R C 0.290 176.743 176.300 0.255 0.000 1.077 10 R CA -0.784 55.426 56.100 0.184 0.000 1.097 10 R CB 0.549 30.940 30.300 0.153 0.000 1.018 10 R HN 0.206 nan 8.270 nan 0.000 0.483 11 N N 1.296 120.104 118.700 0.181 0.000 2.454 11 N HA -0.105 4.635 4.740 0.000 0.000 0.254 11 N C -0.029 175.593 175.510 0.187 0.000 1.228 11 N CA 0.664 53.849 53.050 0.224 0.000 0.900 11 N CB 0.319 38.892 38.487 0.142 0.000 1.089 11 N HN 0.630 nan 8.380 nan 0.000 0.449 12 N N -0.657 118.173 118.700 0.217 0.000 2.936 12 N HA -0.196 4.544 4.740 0.000 0.000 0.236 12 N C -1.249 174.348 175.510 0.144 0.000 0.930 12 N CA 1.160 54.303 53.050 0.154 0.000 0.966 12 N CB -0.678 37.846 38.487 0.062 0.000 1.090 12 N HN 0.638 nan 8.380 nan 0.000 0.592 13 E N 0.015 120.326 120.200 0.186 0.000 2.374 13 E HA 0.359 4.709 4.350 0.000 0.000 0.260 13 E C 0.036 176.632 176.600 -0.006 0.000 1.101 13 E CA -0.297 56.119 56.400 0.027 0.000 0.907 13 E CB 1.137 30.808 29.700 -0.049 0.000 1.014 13 E HN 0.040 nan 8.360 nan 0.000 0.427 14 V N 3.106 122.853 119.914 -0.279 0.000 2.513 14 V HA 0.451 4.571 4.120 0.000 0.000 0.299 14 V C -0.542 175.272 176.094 -0.465 0.000 1.035 14 V CA -0.501 61.723 62.300 -0.126 0.000 0.889 14 V CB 0.565 32.447 31.823 0.097 0.000 0.988 14 V HN 0.432 nan 8.190 nan 0.000 0.440 15 F N 2.694 122.685 119.950 0.067 0.000 2.620 15 F HA 0.687 5.214 4.527 0.000 0.000 0.320 15 F C -0.593 175.182 175.800 -0.042 0.000 1.069 15 F CA -1.013 56.999 58.000 0.021 0.000 0.953 15 F CB 1.490 40.593 39.000 0.171 0.000 1.322 15 F HN 0.225 nan 8.300 nan 0.000 0.479 16 F N 2.099 122.243 119.950 0.324 0.000 2.420 16 F HA 0.561 5.088 4.527 0.000 0.000 0.342 16 F C -0.029 175.782 175.800 0.018 0.000 1.113 16 F CA -0.935 57.186 58.000 0.202 0.000 1.059 16 F CB 1.049 40.141 39.000 0.153 0.000 1.128 16 F HN 0.090 nan 8.300 nan 0.000 0.475 17 I N 3.430 124.029 120.570 0.048 0.000 2.355 17 I HA 0.395 4.565 4.170 0.000 0.000 0.288 17 I C -0.266 175.793 176.117 -0.097 0.000 0.999 17 I CA -0.277 60.795 61.300 -0.379 0.000 1.163 17 I CB 1.210 38.727 38.000 -0.805 0.000 1.316 17 I HN 0.624 nan 8.210 nan 0.000 0.454 18 S N 6.089 121.790 115.700 0.002 0.000 2.667 18 S HA 0.716 5.186 4.470 0.000 0.000 0.292 18 S C -2.978 171.651 174.600 0.049 0.000 1.126 18 S CA -1.863 56.364 58.200 0.045 0.000 0.881 18 S CB 2.186 65.389 63.200 0.006 0.000 1.132 18 S HN 0.138 nan 8.310 nan 0.000 0.492 19 P HA 0.163 nan 4.420 nan 0.000 0.269 19 P C 0.922 178.134 177.300 -0.147 0.000 1.215 19 P CA -0.201 62.632 63.100 -0.444 0.000 0.780 19 P CB 0.539 31.722 31.700 -0.861 0.000 0.898 20 S N 1.506 117.176 115.700 -0.051 0.000 2.419 20 S HA -0.188 4.282 4.470 0.000 0.000 0.233 20 S C 1.182 175.803 174.600 0.034 0.000 1.016 20 S CA 1.524 59.757 58.200 0.055 0.000 0.974 20 S CB -1.120 62.175 63.200 0.159 0.000 0.786 20 S HN 0.579 nan 8.310 nan 0.000 0.492 21 N N 1.086 119.791 118.700 0.008 0.000 2.280 21 N HA 0.147 4.887 4.740 0.000 0.000 0.192 21 N C -0.233 175.257 175.510 -0.032 0.000 1.109 21 N CA -0.112 52.940 53.050 0.004 0.000 0.855 21 N CB -0.250 38.252 38.487 0.023 0.000 0.974 21 N HN 0.393 nan 8.380 nan 0.000 0.482 22 N N -0.063 118.594 118.700 -0.071 0.000 2.701 22 N HA 0.051 4.791 4.740 0.000 0.000 0.258 22 N C -0.048 175.414 175.510 -0.080 0.000 1.262 22 N CA -0.098 52.903 53.050 -0.082 0.000 0.780 22 N CB 0.717 39.132 38.487 -0.120 0.000 1.380 22 N HN 0.145 nan 8.380 nan 0.000 0.548 23 T N -1.453 113.076 114.554 -0.042 0.000 3.113 23 T HA -0.023 4.328 4.350 0.000 0.000 0.263 23 T C 1.093 175.756 174.700 -0.062 0.000 1.143 23 T CA 0.649 62.732 62.100 -0.029 0.000 1.090 23 T CB -0.083 68.788 68.868 0.006 0.000 0.922 23 T HN 0.467 nan 8.240 nan 0.000 0.521 24 N N 0.513 119.170 118.700 -0.071 0.000 2.336 24 N HA 0.015 4.755 4.740 0.000 0.000 0.189 24 N C -0.336 175.127 175.510 -0.078 0.000 1.113 24 N CA 0.126 53.126 53.050 -0.083 0.000 0.858 24 N CB 0.146 38.592 38.487 -0.068 0.000 0.970 24 N HN 0.159 nan 8.380 nan 0.000 0.471 25 K N 1.553 121.904 120.400 -0.081 0.000 2.307 25 K HA 0.274 4.595 4.320 0.000 0.000 0.263 25 K C -0.574 176.006 176.600 -0.033 0.000 0.973 25 K CA -0.514 55.732 56.287 -0.069 0.000 0.846 25 K CB 1.958 34.378 32.500 -0.133 0.000 1.100 25 K HN -0.076 nan 8.250 nan 0.000 0.438 26 V N 0.543 120.485 119.914 0.047 0.000 3.040 26 V HA 0.489 4.609 4.120 0.000 0.000 0.312 26 V C -0.349 175.843 176.094 0.162 0.000 1.115 26 V CA -1.452 60.910 62.300 0.103 0.000 0.998 26 V CB 1.861 33.779 31.823 0.158 0.000 1.042 26 V HN 0.559 nan 8.190 nan 0.000 0.433 27 L N 2.997 124.294 121.223 0.125 0.000 2.559 27 L HA 0.419 4.759 4.340 0.000 0.000 0.274 27 L C -0.150 176.958 176.870 0.397 0.000 1.205 27 L CA 1.226 56.118 54.840 0.088 0.000 0.907 27 L CB -0.269 41.578 42.059 -0.354 0.000 1.153 27 L HN 1.018 nan 8.230 nan 0.000 0.490 28 D N 4.533 125.139 120.400 0.342 0.000 2.757 28 D HA 0.157 4.797 4.640 0.000 0.000 0.249 28 D C -1.052 175.402 176.300 0.258 0.000 1.168 28 D CA -0.630 53.555 54.000 0.308 0.000 0.870 28 D CB 1.490 42.413 40.800 0.204 0.000 1.411 28 D HN 0.567 nan 8.370 nan 0.000 0.525 29 K N 4.756 125.280 120.400 0.206 0.000 2.292 29 K HA 0.184 4.505 4.320 0.000 0.000 0.290 29 K C 1.371 177.956 176.600 -0.024 0.000 1.083 29 K CA -0.298 56.062 56.287 0.121 0.000 0.918 29 K CB 0.189 32.700 32.500 0.019 0.000 1.089 29 K HN 0.541 nan 8.250 nan 0.000 0.473 30 I N 0.420 120.979 120.570 -0.018 0.000 3.603 30 I HA 0.075 4.245 4.170 0.000 0.000 0.297 30 I C 0.299 176.370 176.117 -0.077 0.000 1.269 30 I CA -0.318 60.915 61.300 -0.113 0.000 1.361 30 I CB 0.139 38.096 38.000 -0.072 0.000 1.063 30 I HN 0.461 nan 8.210 nan 0.000 0.448 31 S N -0.407 115.277 115.700 -0.027 0.000 2.800 31 S HA 0.307 4.778 4.470 0.000 0.000 0.293 31 S C 0.262 174.857 174.600 -0.008 0.000 1.209 31 S CA -0.710 57.478 58.200 -0.019 0.000 0.884 31 S CB 1.212 64.414 63.200 0.004 0.000 1.244 31 S HN 0.226 nan 8.310 nan 0.000 0.540 32 Q N 0.460 120.258 119.800 -0.004 0.000 2.437 32 Q HA 0.043 4.383 4.340 0.000 0.000 0.210 32 Q C 1.250 177.262 176.000 0.021 0.000 0.972 32 Q CA 1.345 57.148 55.803 0.000 0.000 0.903 32 Q CB -0.082 28.655 28.738 -0.001 0.000 0.967 32 Q HN 0.813 nan 8.270 nan 0.000 0.486 33 S N -2.040 113.681 115.700 0.035 0.000 2.661 33 S HA 0.136 4.606 4.470 0.000 0.000 0.275 33 S C -0.021 174.625 174.600 0.077 0.000 1.075 33 S CA -0.561 57.672 58.200 0.056 0.000 1.251 33 S CB 0.546 63.774 63.200 0.047 0.000 1.167 33 S HN 0.101 nan 8.310 nan 0.000 0.648 34 E N 1.710 121.954 120.200 0.073 0.000 2.222 34 E HA 0.635 4.985 4.350 0.000 0.000 0.272 34 E C -0.816 175.852 176.600 0.113 0.000 0.982 34 E CA -1.041 55.413 56.400 0.090 0.000 0.842 34 E CB 2.366 32.114 29.700 0.080 0.000 1.144 34 E HN 0.345 nan 8.360 nan 0.000 0.397 35 V N -1.140 118.849 119.914 0.125 0.000 2.789 35 V HA 0.696 4.816 4.120 0.000 0.000 0.311 35 V C -0.686 175.488 176.094 0.133 0.000 1.073 35 V CA -0.818 61.569 62.300 0.144 0.000 0.921 35 V CB 1.704 33.600 31.823 0.121 0.000 1.009 35 V HN 0.615 nan 8.190 nan 0.000 0.426 36 K N 3.025 123.525 120.400 0.168 0.000 2.548 36 K HA 0.647 4.968 4.320 0.000 0.000 0.282 36 K C -1.483 175.246 176.600 0.215 0.000 1.006 36 K CA -0.961 55.438 56.287 0.187 0.000 0.892 36 K CB 2.741 35.384 32.500 0.239 0.000 1.499 36 K HN 0.678 nan 8.250 nan 0.000 0.433 37 L N 1.264 122.594 121.223 0.178 0.000 2.395 37 L HA 0.371 4.712 4.340 0.000 0.000 0.269 37 L C -0.439 176.580 176.870 0.248 0.000 1.133 37 L CA -0.166 54.766 54.840 0.153 0.000 0.812 37 L CB 0.484 42.562 42.059 0.033 0.000 1.125 37 L HN 0.500 nan 8.230 nan 0.000 0.452 38 W N 2.114 123.420 121.300 0.010 0.000 3.118 38 W HA 0.277 4.938 4.660 0.001 0.000 0.328 38 W C -0.972 175.537 176.519 -0.016 0.000 1.239 38 W CA -0.793 56.556 57.345 0.007 0.000 1.176 38 W CB 2.000 31.477 29.460 0.029 0.000 1.433 38 W HN 0.415 nan 8.180 nan 0.000 0.562 39 N N 3.240 121.927 118.700 -0.021 0.000 2.454 39 N HA -0.011 4.729 4.740 0.000 0.000 0.254 39 N C -0.108 175.498 175.510 0.161 0.000 1.228 39 N CA 0.340 53.404 53.050 0.023 0.000 0.900 39 N CB 0.666 39.115 38.487 -0.062 0.000 1.089 39 N HN 0.175 nan 8.380 nan 0.000 0.449 40 K N 2.046 122.462 120.400 0.027 0.000 2.451 40 K HA 0.023 4.343 4.320 0.000 0.000 0.280 40 K C 0.244 176.841 176.600 -0.004 0.000 1.020 40 K CA 0.344 56.604 56.287 -0.045 0.000 1.008 40 K CB 0.245 32.613 32.500 -0.220 0.000 0.917 40 K HN 0.529 nan 8.250 nan 0.000 0.478 41 L N 2.454 123.689 121.223 0.020 0.000 3.174 41 L HA 0.076 4.417 4.340 0.000 0.000 0.283 41 L C 0.156 177.052 176.870 0.043 0.000 1.187 41 L CA -0.242 54.622 54.840 0.040 0.000 1.018 41 L CB 0.554 42.654 42.059 0.070 0.000 1.433 41 L HN 0.803 nan 8.230 nan 0.000 0.593 42 S N 0.605 116.344 115.700 0.065 0.000 3.561 42 S HA -0.152 4.318 4.470 0.000 0.000 0.318 42 S C 0.819 175.520 174.600 0.168 0.000 1.181 42 S CA 0.491 58.835 58.200 0.239 0.000 0.916 42 S CB -1.598 61.729 63.200 0.211 0.000 0.966 42 S HN 0.641 nan 8.310 nan 0.000 0.550 43 G N -0.033 108.819 108.800 0.087 0.000 2.539 43 G HA2 0.581 4.542 3.960 0.000 0.000 0.258 43 G HA3 0.581 4.542 3.960 0.000 0.000 0.258 43 G C 0.983 175.844 174.900 -0.065 0.000 1.202 43 G CA -0.096 44.996 45.100 -0.013 0.000 0.851 43 G HN 0.677 nan 8.290 nan 0.000 0.556 44 A N 1.023 123.749 122.820 -0.157 0.000 2.019 44 A HA -0.115 4.206 4.320 0.000 0.000 0.219 44 A C 2.079 179.479 177.584 -0.306 0.000 1.164 44 A CA 1.659 53.539 52.037 -0.262 0.000 0.644 44 A CB -0.366 18.465 19.000 -0.282 0.000 0.805 44 A HN 0.735 nan 8.150 nan 0.000 0.449 45 N N -0.243 118.310 118.700 -0.244 0.000 2.521 45 N HA -0.104 4.636 4.740 0.000 0.000 0.188 45 N C 0.805 176.164 175.510 -0.252 0.000 1.146 45 N CA 0.727 53.606 53.050 -0.285 0.000 0.893 45 N CB -0.283 38.083 38.487 -0.203 0.000 0.975 45 N HN 0.693 nan 8.380 nan 0.000 0.451 46 Q N -0.232 119.482 119.800 -0.142 0.000 2.179 46 Q HA 0.244 4.584 4.340 0.000 0.000 0.213 46 Q C -0.507 175.530 176.000 0.062 0.000 0.833 46 Q CA -0.041 55.833 55.803 0.119 0.000 0.990 46 Q CB 0.810 29.718 28.738 0.284 0.000 1.132 46 Q HN 0.287 nan 8.270 nan 0.000 0.493 47 K N 0.494 120.652 120.400 -0.404 0.000 2.244 47 K HA 0.399 4.719 4.320 0.000 0.000 0.260 47 K C -1.465 174.737 176.600 -0.664 0.000 0.951 47 K CA -0.418 55.620 56.287 -0.416 0.000 0.826 47 K CB 1.283 33.538 32.500 -0.409 0.000 1.108 47 K HN -0.070 nan 8.250 nan 0.000 0.433 48 W N 2.265 123.546 121.300 -0.032 0.000 2.683 48 W HA 0.401 5.062 4.660 0.000 0.000 0.329 48 W C -0.100 176.499 176.519 0.134 0.000 1.037 48 W CA -0.789 56.575 57.345 0.032 0.000 1.232 48 W CB 1.227 30.690 29.460 0.005 0.000 1.390 48 W HN 0.369 nan 8.180 nan 0.000 0.465 49 R N 3.464 124.133 120.500 0.282 0.000 2.312 49 R HA 0.589 4.930 4.340 0.000 0.000 0.311 49 R C -0.768 175.727 176.300 0.325 0.000 1.004 49 R CA -0.492 55.775 56.100 0.278 0.000 0.902 49 R CB 0.677 31.081 30.300 0.173 0.000 1.073 49 R HN 0.660 nan 8.270 nan 0.000 0.457 50 L N 6.354 127.806 121.223 0.381 0.000 2.290 50 L HA 0.385 4.726 4.340 0.000 0.000 0.284 50 L C -0.172 176.934 176.870 0.394 0.000 1.078 50 L CA -0.462 54.604 54.840 0.377 0.000 0.815 50 L CB 1.195 43.454 42.059 0.333 0.000 1.162 50 L HN 0.600 nan 8.230 nan 0.000 0.435 51 I N 3.638 124.444 120.570 0.393 0.000 2.437 51 I HA 0.195 4.365 4.170 0.000 0.000 0.279 51 I C -0.688 175.620 176.117 0.317 0.000 1.028 51 I CA -0.601 60.874 61.300 0.292 0.000 1.142 51 I CB 1.129 39.232 38.000 0.171 0.000 1.266 51 I HN 0.426 nan 8.210 nan 0.000 0.461 52 Y N 5.876 126.230 120.300 0.090 0.000 2.346 52 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 52 Y C 0.124 175.977 175.900 -0.078 0.000 1.178 52 Y CA -0.076 57.912 58.100 -0.186 0.000 1.331 52 Y CB 0.755 38.996 38.460 -0.364 0.000 1.253 52 Y HN 0.461 nan 8.280 nan 0.000 0.529 53 D N 3.888 123.886 120.400 -0.670 0.000 2.440 53 D HA 0.084 4.724 4.640 0.000 0.000 0.239 53 D C 0.700 176.464 176.300 -0.892 0.000 1.084 53 D CA -0.002 53.690 54.000 -0.513 0.000 0.843 53 D CB 1.558 42.168 40.800 -0.316 0.000 1.097 53 D HN 0.821 nan 8.370 nan 0.000 0.531 54 T N 1.627 115.856 114.554 -0.542 0.000 2.881 54 T HA -0.127 4.223 4.350 0.000 0.000 0.270 54 T C 1.331 175.881 174.700 -0.250 0.000 1.068 54 T CA 0.748 62.638 62.100 -0.350 0.000 1.131 54 T CB 0.102 68.932 68.868 -0.062 0.000 0.871 54 T HN 0.270 nan 8.240 nan 0.000 0.479 55 N N 1.763 120.318 118.700 -0.242 0.000 2.135 55 N HA 0.011 4.751 4.740 0.000 0.000 0.186 55 N C 1.849 177.248 175.510 -0.186 0.000 1.027 55 N CA 1.133 54.080 53.050 -0.172 0.000 0.849 55 N CB -0.138 38.255 38.487 -0.158 0.000 1.002 55 N HN 0.539 nan 8.380 nan 0.000 0.425 56 K N 0.762 120.958 120.400 -0.340 0.000 2.305 56 K HA 0.079 4.399 4.320 0.000 0.000 0.199 56 K C -0.022 176.484 176.600 -0.157 0.000 1.047 56 K CA 0.085 56.163 56.287 -0.348 0.000 0.976 56 K CB 0.170 32.104 32.500 -0.944 0.000 0.765 56 K HN 0.157 nan 8.250 nan 0.000 0.474 57 Q N -0.915 118.708 119.800 -0.295 0.000 2.468 57 Q HA -0.212 4.128 4.340 0.000 0.000 0.289 57 Q C -0.784 175.265 176.000 0.082 0.000 1.299 57 Q CA 0.308 56.046 55.803 -0.108 0.000 0.838 57 Q CB -1.499 27.340 28.738 0.168 0.000 1.195 57 Q HN 0.429 nan 8.270 nan 0.000 0.456 58 A N -0.451 122.222 122.820 -0.245 0.000 2.569 58 A HA 0.872 5.192 4.320 0.000 0.000 0.290 58 A C -1.478 176.162 177.584 0.095 0.000 1.136 58 A CA -0.631 51.426 52.037 0.034 0.000 0.710 58 A CB 1.258 20.107 19.000 -0.250 0.000 1.303 58 A HN 0.221 nan 8.150 nan 0.000 0.413 59 Y N 0.105 120.583 120.300 0.297 0.000 2.562 59 Y HA 0.570 5.121 4.550 0.000 0.000 0.343 59 Y C 0.314 176.314 175.900 0.167 0.000 1.025 59 Y CA -0.771 57.499 58.100 0.283 0.000 1.082 59 Y CB 2.097 40.725 38.460 0.281 0.000 1.264 59 Y HN 0.570 nan 8.280 nan 0.000 0.478 60 K N 2.045 122.571 120.400 0.211 0.000 2.123 60 K HA 0.623 4.943 4.320 0.000 0.000 0.259 60 K C -1.264 175.463 176.600 0.212 0.000 0.960 60 K CA -0.596 55.714 56.287 0.038 0.000 0.872 60 K CB 1.530 33.944 32.500 -0.145 0.000 1.079 60 K HN 0.516 nan 8.250 nan 0.000 0.440 61 I N 2.784 123.479 120.570 0.208 0.000 2.437 61 I HA 0.216 4.386 4.170 0.000 0.000 0.279 61 I C -0.440 175.870 176.117 0.323 0.000 1.028 61 I CA -0.590 60.838 61.300 0.212 0.000 1.142 61 I CB 1.350 39.344 38.000 -0.011 0.000 1.266 61 I HN 0.355 nan 8.210 nan 0.000 0.461 62 K N 5.995 126.582 120.400 0.312 0.000 2.213 62 K HA 0.447 4.767 4.320 0.000 0.000 0.270 62 K C -0.620 176.054 176.600 0.124 0.000 1.002 62 K CA -0.506 55.920 56.287 0.232 0.000 0.868 62 K CB 2.108 34.680 32.500 0.120 0.000 1.093 62 K HN 0.369 nan 8.250 nan 0.000 0.454 63 V N 5.465 125.320 119.914 -0.099 0.000 2.843 63 V HA 0.031 4.151 4.120 0.000 0.000 0.305 63 V C 0.592 176.438 176.094 -0.413 0.000 1.065 63 V CA 0.230 62.098 62.300 -0.720 0.000 1.116 63 V CB 0.871 32.214 31.823 -0.800 0.000 0.968 63 V HN 0.874 nan 8.190 nan 0.000 0.487 64 M N 4.688 123.994 119.600 -0.490 0.000 2.655 64 M HA 0.220 4.700 4.480 0.000 0.000 0.311 64 M C 0.660 176.768 176.300 -0.320 0.000 1.229 64 M CA -0.075 55.024 55.300 -0.334 0.000 0.972 64 M CB -0.530 31.864 32.600 -0.343 0.000 1.366 64 M HN 0.874 nan 8.290 nan 0.000 0.500 65 D N 0.067 120.286 120.400 -0.303 0.000 2.325 65 D HA -0.029 4.612 4.640 0.000 0.000 0.225 65 D C 0.592 176.787 176.300 -0.175 0.000 1.096 65 D CA 0.248 54.104 54.000 -0.240 0.000 0.844 65 D CB -0.557 40.104 40.800 -0.231 0.000 0.925 65 D HN 0.701 nan 8.370 nan 0.000 0.513 66 N N -1.450 117.156 118.700 -0.157 0.000 3.002 66 N HA -0.268 4.472 4.740 0.000 0.000 0.229 66 N C 0.398 175.858 175.510 -0.083 0.000 0.927 66 N CA 1.144 54.129 53.050 -0.108 0.000 0.980 66 N CB -2.333 36.095 38.487 -0.099 0.000 1.077 66 N HN 0.249 nan 8.380 nan 0.000 0.572 67 T N -4.075 110.425 114.554 -0.091 0.000 3.065 67 T HA 0.275 4.625 4.350 0.000 0.000 0.252 67 T C 1.048 175.722 174.700 -0.042 0.000 1.099 67 T CA 0.925 62.988 62.100 -0.062 0.000 1.063 67 T CB 0.145 68.975 68.868 -0.063 0.000 0.948 67 T HN 0.451 nan 8.240 nan 0.000 0.506 68 S N 0.481 116.151 115.700 -0.050 0.000 3.270 68 S HA -0.129 4.342 4.470 0.000 0.000 0.293 68 S C 0.276 174.878 174.600 0.005 0.000 1.278 68 S CA 0.453 58.640 58.200 -0.021 0.000 1.038 68 S CB -2.211 60.985 63.200 -0.008 0.000 1.218 68 S HN 0.685 nan 8.310 nan 0.000 0.659 69 L N 1.685 122.911 121.223 0.006 0.000 2.436 69 L HA 0.542 4.883 4.340 0.000 0.000 0.265 69 L C 0.730 177.665 176.870 0.109 0.000 1.168 69 L CA -0.229 54.642 54.840 0.051 0.000 0.815 69 L CB 0.373 42.464 42.059 0.053 0.000 1.109 69 L HN 0.407 nan 8.230 nan 0.000 0.462 70 I N -0.100 120.555 120.570 0.142 0.000 2.740 70 I HA 0.391 4.561 4.170 0.000 0.000 0.303 70 I C -0.511 175.754 176.117 0.247 0.000 1.044 70 I CA -1.221 60.203 61.300 0.206 0.000 1.064 70 I CB 1.962 40.043 38.000 0.136 0.000 1.249 70 I HN 0.303 nan 8.210 nan 0.000 0.433 71 L N 3.838 125.222 121.223 0.268 0.000 2.584 71 L HA 0.272 4.612 4.340 0.000 0.000 0.272 71 L C -0.296 176.836 176.870 0.436 0.000 1.195 71 L CA 1.510 56.470 54.840 0.201 0.000 0.920 71 L CB 0.171 42.135 42.059 -0.158 0.000 1.173 71 L HN 0.807 nan 8.230 nan 0.000 0.489 72 T N 4.605 119.392 114.554 0.389 0.000 2.886 72 T HA 0.232 4.582 4.350 0.000 0.000 0.292 72 T C -1.378 173.596 174.700 0.458 0.000 1.012 72 T CA -0.303 62.030 62.100 0.389 0.000 0.982 72 T CB 0.839 69.826 68.868 0.199 0.000 1.018 72 T HN 0.575 nan 8.240 nan 0.000 0.451 73 W N 3.692 125.109 121.300 0.195 0.000 2.335 73 W HA 0.354 5.014 4.660 0.001 0.000 0.306 73 W C -0.203 176.357 176.519 0.069 0.000 1.216 73 W CA -1.466 55.963 57.345 0.140 0.000 1.237 73 W CB -0.418 29.032 29.460 -0.015 0.000 1.243 73 W HN 0.660 nan 8.180 nan 0.000 0.493 74 N N 5.391 124.097 118.700 0.009 0.000 3.115 74 N HA 0.237 4.978 4.740 0.000 0.000 0.305 74 N C 0.289 175.489 175.510 -0.517 0.000 1.305 74 N CA -0.323 52.614 53.050 -0.188 0.000 1.154 74 N CB 0.044 38.532 38.487 0.002 0.000 1.454 74 N HN 0.500 nan 8.380 nan 0.000 0.551 75 A N 1.919 124.011 122.820 -1.214 0.000 2.561 75 A HA 0.022 4.343 4.320 0.000 0.000 0.234 75 A C -0.567 176.711 177.584 -0.511 0.000 1.055 75 A CA -0.718 50.557 52.037 -1.271 0.000 0.756 75 A CB 0.158 18.150 19.000 -1.679 0.000 0.986 75 A HN 0.343 nan 8.150 nan 0.000 0.505 76 P HA 0.127 nan 4.420 nan 0.000 0.249 76 P C 0.086 177.406 177.300 0.032 0.000 1.229 76 P CA 0.168 63.180 63.100 -0.146 0.000 0.788 76 P CB 0.009 31.675 31.700 -0.056 0.000 1.072 77 L N 0.612 121.837 121.223 0.004 0.000 2.476 77 L HA 0.096 4.436 4.340 0.000 0.000 0.255 77 L C 1.963 179.033 176.870 0.334 0.000 1.218 77 L CA 0.055 54.969 54.840 0.123 0.000 0.819 77 L CB 0.246 42.349 42.059 0.074 0.000 1.119 77 L HN -0.065 nan 8.230 nan 0.000 0.485 78 S N -1.978 113.899 115.700 0.296 0.000 2.548 78 S HA 0.023 4.493 4.470 0.000 0.000 0.215 78 S C 0.732 175.521 174.600 0.316 0.000 0.976 78 S CA -0.127 58.276 58.200 0.337 0.000 0.908 78 S CB -0.175 63.133 63.200 0.180 0.000 0.781 78 S HN 0.688 nan 8.310 nan 0.000 0.519 79 S N 1.670 117.532 115.700 0.270 0.000 2.600 79 S HA 0.616 5.086 4.470 0.000 0.000 0.265 79 S C 0.115 174.899 174.600 0.307 0.000 1.325 79 S CA -0.186 58.150 58.200 0.228 0.000 1.002 79 S CB 0.985 64.277 63.200 0.154 0.000 0.921 79 S HN 1.014 nan 8.310 nan 0.000 0.554 80 V N -1.660 118.399 119.914 0.242 0.000 3.074 80 V HA 0.997 5.118 4.120 0.000 0.000 0.314 80 V C -0.256 175.945 176.094 0.179 0.000 1.117 80 V CA -0.259 62.200 62.300 0.266 0.000 1.014 80 V CB 1.213 33.183 31.823 0.246 0.000 1.057 80 V HN 1.504 nan 8.190 nan 0.000 0.438 81 S N 0.512 116.319 115.700 0.179 0.000 2.727 81 S HA 0.827 5.297 4.470 0.000 0.000 0.278 81 S C -0.805 173.890 174.600 0.159 0.000 1.186 81 S CA -0.208 58.078 58.200 0.142 0.000 0.836 81 S CB 1.247 64.517 63.200 0.116 0.000 1.186 81 S HN 2.256 nan 8.310 nan 0.000 0.499 82 V N -0.663 119.342 119.914 0.152 0.000 2.417 82 V HA 0.841 4.961 4.120 0.000 0.000 0.291 82 V C -0.689 175.475 176.094 0.117 0.000 1.024 82 V CA -0.553 61.850 62.300 0.172 0.000 0.861 82 V CB 0.476 32.422 31.823 0.204 0.000 0.985 82 V HN 0.984 nan 8.190 nan 0.000 0.436 83 K N 1.832 122.297 120.400 0.110 0.000 2.466 83 K HA 0.611 4.931 4.320 0.000 0.000 0.260 83 K C -0.363 176.273 176.600 0.060 0.000 1.011 83 K CA -0.931 55.399 56.287 0.072 0.000 0.871 83 K CB 2.226 34.763 32.500 0.062 0.000 1.404 83 K HN 0.706 nan 8.250 nan 0.000 0.450 84 T N 1.414 115.991 114.554 0.039 0.000 2.946 84 T HA -0.069 4.281 4.350 0.000 0.000 0.311 84 T C -0.182 174.536 174.700 0.030 0.000 1.063 84 T CA 0.268 62.386 62.100 0.029 0.000 1.139 84 T CB 0.180 69.060 68.868 0.019 0.000 0.994 84 T HN 0.429 nan 8.240 nan 0.000 0.547 85 D N 2.069 122.484 120.400 0.025 0.000 2.344 85 D HA 0.092 4.732 4.640 0.000 0.000 0.253 85 D C 0.989 177.299 176.300 0.016 0.000 1.255 85 D CA -0.234 53.776 54.000 0.016 0.000 0.894 85 D CB 0.371 41.177 40.800 0.010 0.000 1.067 85 D HN 0.604 nan 8.370 nan 0.000 0.492 86 T N 0.696 115.261 114.554 0.018 0.000 3.182 86 T HA 0.133 4.483 4.350 0.000 0.000 0.277 86 T C 0.752 175.474 174.700 0.037 0.000 1.013 86 T CA -0.587 61.527 62.100 0.022 0.000 0.900 86 T CB -0.463 68.415 68.868 0.017 0.000 1.098 86 T HN 0.397 nan 8.240 nan 0.000 0.543 87 N N 0.755 119.482 118.700 0.045 0.000 2.725 87 N HA -0.116 4.624 4.740 0.000 0.000 0.249 87 N C 0.373 175.973 175.510 0.149 0.000 1.103 87 N CA 0.838 53.956 53.050 0.113 0.000 0.707 87 N CB -1.303 37.252 38.487 0.114 0.000 1.043 87 N HN 0.867 nan 8.380 nan 0.000 0.553 88 G N -0.586 108.271 108.800 0.095 0.000 2.503 88 G HA2 0.166 4.126 3.960 0.000 0.000 0.257 88 G HA3 0.166 4.126 3.960 0.000 0.000 0.257 88 G C 0.716 175.718 174.900 0.169 0.000 1.214 88 G CA -0.084 45.072 45.100 0.093 0.000 0.839 88 G HN 0.255 nan 8.290 nan 0.000 0.559 89 D N 0.565 121.064 120.400 0.165 0.000 2.182 89 D HA -0.160 4.480 4.640 0.000 0.000 0.201 89 D C 2.208 178.629 176.300 0.202 0.000 0.986 89 D CA 1.263 55.430 54.000 0.278 0.000 0.847 89 D CB 0.105 41.048 40.800 0.237 0.000 0.942 89 D HN 0.604 nan 8.370 nan 0.000 0.467 90 N N 0.573 119.319 118.700 0.077 0.000 2.571 90 N HA -0.142 4.599 4.740 0.000 0.000 0.189 90 N C 0.938 176.391 175.510 -0.095 0.000 1.154 90 N CA 0.422 53.484 53.050 0.021 0.000 0.907 90 N CB -0.223 38.225 38.487 -0.064 0.000 0.977 90 N HN 0.312 nan 8.380 nan 0.000 0.449 91 Q N -0.917 118.847 119.800 -0.059 0.000 2.282 91 Q HA 0.173 4.513 4.340 0.000 0.000 0.206 91 Q C -0.637 175.206 176.000 -0.261 0.000 0.878 91 Q CA -0.076 55.677 55.803 -0.083 0.000 0.944 91 Q CB 0.374 29.083 28.738 -0.050 0.000 1.100 91 Q HN 0.360 nan 8.270 nan 0.000 0.509 92 Y N -0.606 119.504 120.300 -0.318 0.000 2.420 92 Y HA 0.346 4.896 4.550 0.000 0.000 0.334 92 Y C -0.811 174.792 175.900 -0.496 0.000 1.094 92 Y CA -0.774 57.156 58.100 -0.284 0.000 1.126 92 Y CB 1.168 39.362 38.460 -0.443 0.000 1.217 92 Y HN -0.025 nan 8.280 nan 0.000 0.462 93 W N 2.035 123.420 121.300 0.141 0.000 2.998 93 W HA 0.459 5.119 4.660 0.000 0.000 0.335 93 W C -1.710 174.909 176.519 0.166 0.000 1.110 93 W CA -1.048 56.361 57.345 0.107 0.000 1.230 93 W CB 0.690 30.201 29.460 0.086 0.000 1.405 93 W HN 0.292 nan 8.180 nan 0.000 0.493 94 Y N 3.135 123.708 120.300 0.455 0.000 2.359 94 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 94 Y C 0.402 176.475 175.900 0.288 0.000 1.058 94 Y CA -0.553 57.767 58.100 0.367 0.000 1.244 94 Y CB 0.549 39.166 38.460 0.262 0.000 1.187 94 Y HN 0.113 nan 8.280 nan 0.000 0.510 95 L N 6.171 127.637 121.223 0.406 0.000 2.337 95 L HA 0.380 4.720 4.340 0.000 0.000 0.269 95 L C -1.266 175.639 176.870 0.059 0.000 1.018 95 L CA -0.551 54.323 54.840 0.056 0.000 0.876 95 L CB 0.468 42.293 42.059 -0.391 0.000 1.236 95 L HN 0.397 nan 8.230 nan 0.000 0.436 96 L N 3.156 124.413 121.223 0.057 0.000 2.329 96 L HA 0.505 4.845 4.340 0.000 0.000 0.279 96 L C -0.101 176.750 176.870 -0.032 0.000 1.014 96 L CA 0.086 54.943 54.840 0.028 0.000 0.814 96 L CB 1.841 43.928 42.059 0.047 0.000 1.257 96 L HN 0.510 nan 8.230 nan 0.000 0.424 97 Q N 2.117 121.888 119.800 -0.049 0.000 2.377 97 Q HA 0.371 4.712 4.340 0.000 0.000 0.271 97 Q C -0.914 175.064 176.000 -0.038 0.000 1.077 97 Q CA -0.839 54.922 55.803 -0.069 0.000 0.820 97 Q CB 1.831 30.508 28.738 -0.102 0.000 1.347 97 Q HN 0.575 nan 8.270 nan 0.000 0.444 98 N N 2.624 121.284 118.700 -0.068 0.000 2.408 98 N HA -0.028 4.712 4.740 0.000 0.000 0.257 98 N C 0.122 175.625 175.510 -0.010 0.000 1.064 98 N CA 0.217 53.236 53.050 -0.052 0.000 0.952 98 N CB 0.536 38.943 38.487 -0.134 0.000 1.093 98 N HN 0.755 nan 8.380 nan 0.000 0.490 99 Y N 5.260 125.526 120.300 -0.057 0.000 2.207 99 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 99 Y C 1.576 177.456 175.900 -0.033 0.000 1.156 99 Y CA 1.755 59.830 58.100 -0.042 0.000 1.182 99 Y CB 0.058 38.498 38.460 -0.033 0.000 0.979 99 Y HN 0.656 nan 8.280 nan 0.000 0.521 100 I N -0.758 119.747 120.570 -0.108 0.000 2.235 100 I HA -0.221 3.950 4.170 0.000 0.000 0.241 100 I C 2.569 178.594 176.117 -0.154 0.000 1.085 100 I CA 1.372 62.575 61.300 -0.162 0.000 1.378 100 I CB -0.623 37.370 38.000 -0.013 0.000 1.076 100 I HN 0.280 nan 8.210 nan 0.000 0.415 101 S N 0.231 115.866 115.700 -0.109 0.000 2.461 101 S HA -0.068 4.402 4.470 0.000 0.000 0.228 101 S C 1.290 175.837 174.600 -0.089 0.000 1.005 101 S CA 0.103 58.248 58.200 -0.091 0.000 0.942 101 S CB 0.109 63.247 63.200 -0.103 0.000 0.776 101 S HN 0.343 nan 8.310 nan 0.000 0.514 102 R N -0.034 120.399 120.500 -0.113 0.000 3.840 102 R HA -0.091 4.250 4.340 0.000 0.000 0.464 102 R C -1.104 175.175 176.300 -0.035 0.000 0.986 102 R CA 0.955 57.005 56.100 -0.084 0.000 1.305 102 R CB -3.053 27.211 30.300 -0.059 0.000 1.950 102 R HN 0.521 nan 8.270 nan 0.000 0.526 103 N N 1.075 119.737 118.700 -0.062 0.000 2.518 103 N HA 0.285 5.025 4.740 0.000 0.000 0.266 103 N C -0.013 175.473 175.510 -0.040 0.000 1.196 103 N CA 0.056 53.086 53.050 -0.034 0.000 0.947 103 N CB 1.078 39.469 38.487 -0.160 0.000 1.098 103 N HN -0.089 nan 8.380 nan 0.000 0.450 104 V N 2.575 122.551 119.914 0.103 0.000 2.555 104 V HA 0.463 4.584 4.120 0.000 0.000 0.302 104 V C 0.372 176.615 176.094 0.248 0.000 1.038 104 V CA -0.771 61.580 62.300 0.085 0.000 0.887 104 V CB 1.803 33.610 31.823 -0.026 0.000 0.991 104 V HN 0.458 nan 8.190 nan 0.000 0.434 105 I N 4.856 125.531 120.570 0.176 0.000 2.336 105 I HA 0.427 4.597 4.170 0.000 0.000 0.292 105 I C -0.436 175.816 176.117 0.225 0.000 0.991 105 I CA -0.343 61.125 61.300 0.280 0.000 1.227 105 I CB 1.521 39.657 38.000 0.227 0.000 1.366 105 I HN 0.456 nan 8.210 nan 0.000 0.466 106 I N 7.108 127.817 120.570 0.232 0.000 2.282 106 I HA 0.307 4.477 4.170 0.000 0.000 0.290 106 I C 0.296 176.601 176.117 0.313 0.000 1.090 106 I CA -0.294 61.094 61.300 0.147 0.000 1.231 106 I CB 0.329 38.206 38.000 -0.204 0.000 1.434 106 I HN 0.515 nan 8.210 nan 0.000 0.487 107 R N 5.464 126.206 120.500 0.403 0.000 2.346 107 R HA 0.264 4.604 4.340 0.000 0.000 0.311 107 R C -0.075 176.474 176.300 0.415 0.000 0.983 107 R CA -0.603 55.729 56.100 0.388 0.000 0.880 107 R CB 1.049 31.563 30.300 0.356 0.000 1.100 107 R HN 0.558 nan 8.270 nan 0.000 0.453 108 N N 2.993 121.784 118.700 0.152 0.000 2.520 108 N HA -0.101 4.639 4.740 0.000 0.000 0.273 108 N C 0.369 175.820 175.510 -0.098 0.000 1.155 108 N CA 0.222 53.130 53.050 -0.237 0.000 0.967 108 N CB 0.693 38.866 38.487 -0.524 0.000 1.092 108 N HN 0.627 nan 8.380 nan 0.000 0.457 109 Y N 4.192 124.275 120.300 -0.362 0.000 2.263 109 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 109 Y C 2.494 178.328 175.900 -0.110 0.000 1.130 109 Y CA 1.552 59.429 58.100 -0.371 0.000 1.179 109 Y CB 0.014 38.211 38.460 -0.439 0.000 0.998 109 Y HN 0.681 nan 8.280 nan 0.000 0.532 110 M N 0.049 119.641 119.600 -0.014 0.000 2.159 110 M HA -0.173 4.307 4.480 0.000 0.000 0.263 110 M C -0.200 176.127 176.300 0.045 0.000 1.063 110 M CA 1.776 57.099 55.300 0.038 0.000 1.110 110 M CB 0.056 32.798 32.600 0.237 0.000 1.374 110 M HN 0.255 nan 8.290 nan 0.000 0.411 111 N N -0.164 118.565 118.700 0.048 0.000 2.653 111 N HA 0.248 4.988 4.740 0.000 0.000 0.261 111 N C -2.486 172.993 175.510 -0.050 0.000 1.216 111 N CA -1.701 51.352 53.050 0.006 0.000 0.784 111 N CB 1.259 39.776 38.487 0.050 0.000 1.327 111 N HN 0.002 nan 8.380 nan 0.000 0.539 112 P HA -0.018 nan 4.420 nan 0.000 0.236 112 P C 0.202 177.521 177.300 0.030 0.000 1.172 112 P CA 0.564 63.718 63.100 0.089 0.000 0.759 112 P CB 0.441 32.224 31.700 0.140 0.000 0.843 113 N N -0.262 118.430 118.700 -0.013 0.000 2.463 113 N HA 0.071 4.812 4.740 0.000 0.000 0.181 113 N C 0.655 176.139 175.510 -0.044 0.000 1.078 113 N CA 0.455 53.494 53.050 -0.018 0.000 0.902 113 N CB 0.288 38.765 38.487 -0.017 0.000 0.970 113 N HN 0.308 nan 8.380 nan 0.000 0.451 114 L N 1.213 122.375 121.223 -0.101 0.000 2.329 114 L HA 0.493 4.833 4.340 0.000 0.000 0.279 114 L C -0.026 176.798 176.870 -0.076 0.000 1.014 114 L CA -0.949 53.794 54.840 -0.162 0.000 0.814 114 L CB 1.994 43.801 42.059 -0.419 0.000 1.257 114 L HN -0.235 nan 8.230 nan 0.000 0.424 115 V N 0.699 120.607 119.914 -0.009 0.000 3.001 115 V HA 0.552 4.672 4.120 0.000 0.000 0.314 115 V C -0.477 175.687 176.094 0.116 0.000 1.099 115 V CA -1.097 61.267 62.300 0.107 0.000 0.989 115 V CB 2.132 34.042 31.823 0.144 0.000 1.040 115 V HN 0.575 nan 8.190 nan 0.000 0.434 116 L N 2.464 123.792 121.223 0.174 0.000 2.426 116 L HA 0.505 4.845 4.340 0.000 0.000 0.271 116 L C 0.006 177.047 176.870 0.285 0.000 1.169 116 L CA 0.992 55.905 54.840 0.122 0.000 0.836 116 L CB 0.771 42.720 42.059 -0.185 0.000 1.112 116 L HN 1.072 nan 8.230 nan 0.000 0.465 117 Q N 3.050 122.993 119.800 0.238 0.000 2.340 117 Q HA 0.341 4.681 4.340 0.000 0.000 0.276 117 Q C -1.952 174.154 176.000 0.176 0.000 1.048 117 Q CA -0.873 55.020 55.803 0.150 0.000 0.832 117 Q CB 1.883 30.606 28.738 -0.025 0.000 1.373 117 Q HN 0.612 nan 8.270 nan 0.000 0.409 118 Y N 1.403 121.760 120.300 0.096 0.000 2.387 118 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 118 Y C -0.645 175.255 175.900 -0.001 0.000 1.067 118 Y CA -0.881 57.257 58.100 0.063 0.000 1.114 118 Y CB 0.944 39.430 38.460 0.043 0.000 1.208 118 Y HN 0.447 nan 8.280 nan 0.000 0.458 119 N N 2.744 121.534 118.700 0.150 0.000 2.502 119 N HA 0.270 5.010 4.740 0.000 0.000 0.280 119 N C 1.022 176.604 175.510 0.119 0.000 1.223 119 N CA -0.682 52.405 53.050 0.061 0.000 0.966 119 N CB 1.059 39.573 38.487 0.046 0.000 1.203 119 N HN 0.658 nan 8.380 nan 0.000 0.565 120 I N 0.653 121.256 120.570 0.055 0.000 2.423 120 I HA -0.216 3.955 4.170 0.000 0.000 0.254 120 I C 0.925 177.068 176.117 0.043 0.000 1.151 120 I CA 1.462 62.792 61.300 0.050 0.000 1.421 120 I CB -1.193 36.816 38.000 0.016 0.000 1.079 120 I HN 0.547 nan 8.210 nan 0.000 0.431 121 D N -0.739 119.688 120.400 0.045 0.000 2.395 121 D HA -0.000 4.640 4.640 0.000 0.000 0.226 121 D C 0.345 176.671 176.300 0.044 0.000 1.146 121 D CA -0.102 53.917 54.000 0.032 0.000 0.830 121 D CB -0.236 40.584 40.800 0.033 0.000 0.958 121 D HN 0.090 nan 8.370 nan 0.000 0.501 122 D N -0.609 119.830 120.400 0.066 0.000 3.046 122 D HA -0.167 4.473 4.640 0.000 0.000 0.210 122 D C 0.014 176.383 176.300 0.114 0.000 1.124 122 D CA 1.583 55.628 54.000 0.075 0.000 0.986 122 D CB -1.869 38.944 40.800 0.022 0.000 1.118 122 D HN 0.591 nan 8.370 nan 0.000 0.416 123 T N -1.716 112.907 114.554 0.115 0.000 2.874 123 T HA 0.651 5.001 4.350 0.000 0.000 0.281 123 T C 0.484 175.268 174.700 0.140 0.000 0.994 123 T CA -0.806 61.366 62.100 0.120 0.000 1.015 123 T CB 2.008 70.936 68.868 0.099 0.000 1.028 123 T HN 0.073 nan 8.240 nan 0.000 0.523 124 L N 1.481 122.782 121.223 0.130 0.000 2.319 124 L HA 0.813 5.153 4.340 0.000 0.000 0.267 124 L C 0.037 176.979 176.870 0.120 0.000 1.011 124 L CA -0.960 53.963 54.840 0.139 0.000 0.818 124 L CB 1.978 44.101 42.059 0.107 0.000 1.316 124 L HN 0.958 nan 8.230 nan 0.000 0.432 125 M N -0.285 119.384 119.600 0.115 0.000 2.773 125 M HA 0.711 5.192 4.480 0.000 0.000 0.270 125 M C -1.940 174.410 176.300 0.084 0.000 1.238 125 M CA -0.880 54.487 55.300 0.113 0.000 0.832 125 M CB 2.217 34.872 32.600 0.091 0.000 1.672 125 M HN 0.131 nan 8.290 nan 0.000 0.480 126 V N 1.625 121.566 119.914 0.046 0.000 2.417 126 V HA 0.821 4.941 4.120 0.000 0.000 0.291 126 V C -0.468 175.565 176.094 -0.103 0.000 1.024 126 V CA 0.031 62.276 62.300 -0.091 0.000 0.861 126 V CB 1.714 33.276 31.823 -0.436 0.000 0.985 126 V HN 0.963 nan 8.190 nan 0.000 0.436 127 S N 1.420 117.070 115.700 -0.084 0.000 2.688 127 S HA 0.505 4.975 4.470 0.000 0.000 0.275 127 S C -0.268 174.299 174.600 -0.055 0.000 1.175 127 S CA -0.648 57.515 58.200 -0.061 0.000 0.818 127 S CB 2.047 65.231 63.200 -0.027 0.000 1.157 127 S HN 0.895 nan 8.310 nan 0.000 0.482 128 T N 0.326 114.857 114.554 -0.038 0.000 2.932 128 T HA 0.246 4.597 4.350 0.000 0.000 0.312 128 T C 0.039 174.726 174.700 -0.021 0.000 1.071 128 T CA -0.226 61.857 62.100 -0.027 0.000 1.128 128 T CB 0.119 68.976 68.868 -0.018 0.000 0.984 128 T HN 0.551 nan 8.240 nan 0.000 0.549 129 Q N 1.157 120.953 119.800 -0.005 0.000 2.352 129 Q HA 0.375 4.715 4.340 0.000 0.000 0.260 129 Q C 0.460 176.454 176.000 -0.009 0.000 0.976 129 Q CA -0.314 55.493 55.803 0.007 0.000 0.881 129 Q CB 0.600 29.362 28.738 0.039 0.000 1.235 129 Q HN 1.008 nan 8.270 nan 0.000 0.419 130 T N -1.661 112.875 114.554 -0.031 0.000 2.572 130 T HA 0.397 4.748 4.350 0.000 0.000 0.244 130 T C 0.506 175.183 174.700 -0.037 0.000 0.860 130 T CA 0.018 62.088 62.100 -0.051 0.000 1.125 130 T CB 0.610 69.417 68.868 -0.102 0.000 1.491 130 T HN 0.552 nan 8.240 nan 0.000 0.532 131 S N -0.923 114.733 115.700 -0.074 0.000 2.780 131 S HA 0.365 4.835 4.470 0.000 0.000 0.248 131 S C 0.566 175.051 174.600 -0.192 0.000 1.036 131 S CA -0.270 57.913 58.200 -0.028 0.000 1.061 131 S CB -0.114 63.099 63.200 0.022 0.000 1.037 131 S HN 0.764 nan 8.310 nan 0.000 0.584 132 S N 1.014 116.518 115.700 -0.327 0.000 2.592 132 S HA 0.400 4.870 4.470 0.000 0.000 0.271 132 S C 1.073 175.183 174.600 -0.818 0.000 1.326 132 S CA -0.375 57.575 58.200 -0.417 0.000 1.024 132 S CB 0.901 63.910 63.200 -0.318 0.000 0.921 132 S HN 0.353 nan 8.310 nan 0.000 0.527 133 S N 2.645 117.987 115.700 -0.596 0.000 2.515 133 S HA -0.073 4.398 4.470 0.000 0.000 0.231 133 S C 1.520 175.812 174.600 -0.513 0.000 0.987 133 S CA 0.708 58.563 58.200 -0.576 0.000 0.936 133 S CB -0.514 62.609 63.200 -0.128 0.000 0.766 133 S HN 0.883 nan 8.310 nan 0.000 0.528 134 N N 1.581 119.907 118.700 -0.624 0.000 2.571 134 N HA -0.096 4.644 4.740 0.000 0.000 0.189 134 N C 0.779 175.794 175.510 -0.825 0.000 1.154 134 N CA 0.487 52.910 53.050 -1.045 0.000 0.907 134 N CB -0.325 37.593 38.487 -0.947 0.000 0.977 134 N HN 0.464 nan 8.380 nan 0.000 0.449 135 Q N -0.942 118.511 119.800 -0.578 0.000 2.171 135 Q HA 0.238 4.578 4.340 0.000 0.000 0.218 135 Q C -0.912 175.141 176.000 0.088 0.000 0.822 135 Q CA -0.254 55.422 55.803 -0.211 0.000 0.987 135 Q CB 0.544 29.197 28.738 -0.142 0.000 1.144 135 Q HN 0.164 nan 8.270 nan 0.000 0.494 136 F N 0.369 120.209 119.950 -0.182 0.000 2.436 136 F HA 0.494 5.021 4.527 0.000 0.000 0.340 136 F C -0.176 175.480 175.800 -0.240 0.000 1.113 136 F CA -1.714 56.252 58.000 -0.057 0.000 1.022 136 F CB 0.526 39.513 39.000 -0.021 0.000 1.128 136 F HN -0.155 nan 8.300 nan 0.000 0.466 137 F N 1.338 121.478 119.950 0.316 0.000 2.579 137 F HA 0.597 5.124 4.527 0.001 0.000 0.324 137 F C -0.054 175.875 175.800 0.214 0.000 1.058 137 F CA -1.047 57.077 58.000 0.207 0.000 0.944 137 F CB 2.081 41.169 39.000 0.147 0.000 1.245 137 F HN 0.182 nan 8.300 nan 0.000 0.477 138 K N 1.422 122.015 120.400 0.322 0.000 2.259 138 K HA 0.560 4.880 4.320 0.000 0.000 0.252 138 K C -1.671 175.089 176.600 0.266 0.000 0.936 138 K CA -0.621 55.838 56.287 0.286 0.000 0.810 138 K CB 1.885 34.484 32.500 0.166 0.000 1.143 138 K HN 0.444 nan 8.250 nan 0.000 0.427 139 F N 0.916 120.902 119.950 0.060 0.000 2.426 139 F HA 0.252 4.779 4.527 0.000 0.000 0.348 139 F C 0.063 176.030 175.800 0.278 0.000 1.124 139 F CA -0.652 57.385 58.000 0.062 0.000 1.008 139 F CB 1.962 40.759 39.000 -0.339 0.000 1.139 139 F HN 0.297 nan 8.300 nan 0.000 0.452 140 S N 3.408 119.427 115.700 0.531 0.000 2.530 140 S HA 0.151 4.621 4.470 0.000 0.000 0.322 140 S C -0.383 174.501 174.600 0.473 0.000 1.085 140 S CA -0.903 57.593 58.200 0.493 0.000 1.096 140 S CB 0.775 64.235 63.200 0.434 0.000 0.988 140 S HN 0.581 nan 8.310 nan 0.000 0.466 141 N N 2.135 121.010 118.700 0.292 0.000 2.434 141 N HA -0.023 4.717 4.740 0.000 0.000 0.268 141 N C 0.997 176.516 175.510 0.015 0.000 1.256 141 N CA -0.058 52.908 53.050 -0.139 0.000 0.914 141 N CB 0.439 38.826 38.487 -0.168 0.000 1.088 141 N HN 0.616 nan 8.380 nan 0.000 0.478 142 C N 4.040 123.242 119.300 -0.163 0.000 2.398 142 C HA -0.137 4.324 4.460 0.000 0.000 0.276 142 C C 2.694 177.739 174.990 0.091 0.000 1.222 142 C CA 0.293 59.241 59.018 -0.117 0.000 1.746 142 C CB -0.952 26.587 27.740 -0.334 0.000 2.039 142 C HN 0.783 nan 8.230 nan 0.000 0.470 143 I N -0.560 120.012 120.570 0.003 0.000 2.286 143 I HA -0.224 3.946 4.170 0.000 0.000 0.248 143 I C 2.530 178.720 176.117 0.122 0.000 1.115 143 I CA 1.755 63.069 61.300 0.024 0.000 1.392 143 I CB -0.560 37.369 38.000 -0.117 0.000 1.065 143 I HN 0.364 nan 8.210 nan 0.000 0.418 144 Y N 1.718 122.060 120.300 0.070 0.000 2.181 144 Y HA -0.298 4.253 4.550 0.000 0.000 0.288 144 Y C 2.568 178.535 175.900 0.111 0.000 1.146 144 Y CA 2.072 60.242 58.100 0.118 0.000 1.164 144 Y CB -0.255 38.184 38.460 -0.035 0.000 0.982 144 Y HN 0.175 nan 8.280 nan 0.000 0.515 145 E N -0.225 120.082 120.200 0.178 0.000 2.077 145 E HA -0.214 4.136 4.350 0.000 0.000 0.193 145 E C 2.174 178.814 176.600 0.066 0.000 0.989 145 E CA 1.236 57.713 56.400 0.127 0.000 0.800 145 E CB -0.305 29.571 29.700 0.295 0.000 0.746 145 E HN 0.545 nan 8.360 nan 0.000 0.452 146 A N 0.244 123.132 122.820 0.113 0.000 1.930 146 A HA 0.020 4.340 4.320 0.000 0.000 0.215 146 A C 1.980 179.578 177.584 0.024 0.000 1.176 146 A CA 0.772 52.867 52.037 0.097 0.000 0.632 146 A CB -0.093 19.008 19.000 0.168 0.000 0.819 146 A HN 0.294 nan 8.150 nan 0.000 0.445 147 L N -1.229 119.981 121.223 -0.023 0.000 2.575 147 L HA 0.160 4.500 4.340 0.000 0.000 0.228 147 L C 0.576 177.415 176.870 -0.052 0.000 1.075 147 L CA -0.310 54.488 54.840 -0.070 0.000 0.867 147 L CB -0.389 41.561 42.059 -0.183 0.000 1.097 147 L HN 0.240 nan 8.230 nan 0.000 0.485 148 N N 1.787 120.438 118.700 -0.083 0.000 2.412 148 N HA -0.097 4.644 4.740 0.000 0.000 0.258 148 N C 0.195 175.692 175.510 -0.022 0.000 1.236 148 N CA 0.728 53.751 53.050 -0.046 0.000 0.882 148 N CB -0.183 38.041 38.487 -0.440 0.000 1.066 148 N HN 0.173 nan 8.380 nan 0.000 0.465 149 N N 0.081 118.825 118.700 0.073 0.000 2.714 149 N HA -0.234 4.506 4.740 0.000 0.000 0.250 149 N C -1.051 174.486 175.510 0.044 0.000 1.117 149 N CA 0.366 53.457 53.050 0.069 0.000 0.719 149 N CB -0.347 38.169 38.487 0.048 0.000 1.081 149 N HN 0.468 nan 8.380 nan 0.000 0.557 150 R N 0.859 121.383 120.500 0.039 0.000 2.589 150 R HA 0.307 4.647 4.340 0.000 0.000 0.293 150 R C -0.185 176.140 176.300 0.042 0.000 0.963 150 R CA -0.765 55.351 56.100 0.027 0.000 0.905 150 R CB 0.923 31.227 30.300 0.008 0.000 1.144 150 R HN 0.103 nan 8.270 nan 0.000 0.459 151 N N 1.246 119.969 118.700 0.038 0.000 2.411 151 N HA 0.142 4.882 4.740 0.000 0.000 0.259 151 N C -1.052 174.495 175.510 0.062 0.000 1.103 151 N CA -0.002 53.077 53.050 0.048 0.000 0.954 151 N CB 0.406 38.909 38.487 0.027 0.000 1.085 151 N HN 0.419 nan 8.380 nan 0.000 0.485 152 C N 2.350 121.709 119.300 0.099 0.000 2.913 152 C HA 0.670 5.131 4.460 0.000 0.000 0.322 152 C C -0.475 174.643 174.990 0.213 0.000 1.292 152 C CA -1.021 58.059 59.018 0.105 0.000 1.649 152 C CB 1.727 29.491 27.740 0.039 0.000 2.139 152 C HN 0.739 nan 8.230 nan 0.000 0.475 153 K N 0.548 121.064 120.400 0.193 0.000 2.316 153 K HA 0.884 5.204 4.320 0.000 0.000 0.251 153 K C -2.025 174.755 176.600 0.299 0.000 0.934 153 K CA -0.515 55.978 56.287 0.343 0.000 0.802 153 K CB 1.232 33.830 32.500 0.162 0.000 1.171 153 K HN 0.402 nan 8.250 nan 0.000 0.426 154 L N 2.520 123.959 121.223 0.360 0.000 2.381 154 L HA 0.351 4.692 4.340 0.000 0.000 0.274 154 L C -0.615 176.412 176.870 0.262 0.000 0.988 154 L CA -0.282 54.666 54.840 0.180 0.000 0.824 154 L CB 1.996 43.968 42.059 -0.143 0.000 1.263 154 L HN 0.807 nan 8.230 nan 0.000 0.410 155 Q N 0.473 120.323 119.800 0.083 0.000 2.413 155 Q HA 0.637 4.977 4.340 0.000 0.000 0.276 155 Q C -0.666 175.268 176.000 -0.111 0.000 1.099 155 Q CA -0.794 54.866 55.803 -0.238 0.000 0.814 155 Q CB 2.148 30.254 28.738 -1.054 0.000 1.379 155 Q HN 0.449 nan 8.270 nan 0.000 0.436 156 T N 0.150 114.501 114.554 -0.338 0.000 2.899 156 T HA -0.007 4.343 4.350 0.000 0.000 0.295 156 T C 0.723 175.166 174.700 -0.429 0.000 1.033 156 T CA 0.023 61.718 62.100 -0.675 0.000 1.084 156 T CB 1.129 69.584 68.868 -0.689 0.000 0.979 156 T HN 0.786 nan 8.240 nan 0.000 0.532 157 Q N 2.807 122.349 119.800 -0.430 0.000 2.435 157 Q HA 0.152 4.493 4.340 0.000 0.000 0.207 157 Q C 1.797 177.658 176.000 -0.231 0.000 0.956 157 Q CA 1.146 56.787 55.803 -0.269 0.000 0.917 157 Q CB -0.512 28.086 28.738 -0.232 0.000 0.997 157 Q HN 0.849 nan 8.270 nan 0.000 0.497 158 L N -0.483 120.580 121.223 -0.267 0.000 2.083 158 L HA -0.049 4.291 4.340 0.000 0.000 0.209 158 L C 0.590 177.371 176.870 -0.150 0.000 1.083 158 L CA 1.058 55.779 54.840 -0.199 0.000 0.752 158 L CB -0.134 41.803 42.059 -0.203 0.000 0.899 158 L HN 0.265 nan 8.230 nan 0.000 0.433 159 N N -2.042 116.567 118.700 -0.153 0.000 2.636 159 N HA 0.126 4.866 4.740 0.000 0.000 0.261 159 N C -0.570 174.873 175.510 -0.112 0.000 1.195 159 N CA -0.288 52.696 53.050 -0.110 0.000 0.902 159 N CB 1.275 39.709 38.487 -0.088 0.000 1.627 159 N HN -0.003 nan 8.380 nan 0.000 0.491 160 S N 1.812 117.467 115.700 -0.075 0.000 2.576 160 S HA 0.168 4.638 4.470 0.000 0.000 0.272 160 S C 0.149 174.741 174.600 -0.014 0.000 1.352 160 S CA 0.206 58.373 58.200 -0.057 0.000 1.021 160 S CB 0.690 63.881 63.200 -0.016 0.000 0.887 160 S HN 0.823 nan 8.310 nan 0.000 0.542 161 D N 0.252 120.675 120.400 0.040 0.000 2.689 161 D HA -0.151 4.489 4.640 0.000 0.000 0.237 161 D C -0.903 175.539 176.300 0.237 0.000 1.148 161 D CA 0.645 54.806 54.000 0.269 0.000 0.656 161 D CB -0.656 40.307 40.800 0.273 0.000 1.050 161 D HN 0.530 nan 8.370 nan 0.000 0.426 162 R N 1.270 121.765 120.500 -0.009 0.000 2.521 162 R HA 0.347 4.687 4.340 0.000 0.000 0.295 162 R C -0.689 175.600 176.300 -0.018 0.000 1.183 162 R CA -0.465 55.681 56.100 0.076 0.000 0.957 162 R CB 0.150 30.433 30.300 -0.027 0.000 1.171 162 R HN 0.002 nan 8.270 nan 0.000 0.494 163 F N 1.104 121.247 119.950 0.323 0.000 2.483 163 F HA 0.401 4.928 4.527 0.000 0.000 0.329 163 F C 0.802 176.838 175.800 0.394 0.000 1.064 163 F CA -1.329 56.901 58.000 0.384 0.000 0.986 163 F CB 0.867 40.168 39.000 0.502 0.000 1.218 163 F HN 0.178 nan 8.300 nan 0.000 0.484 164 L N 2.348 123.885 121.223 0.523 0.000 2.500 164 L HA 0.279 4.619 4.340 0.000 0.000 0.272 164 L C -0.490 176.703 176.870 0.537 0.000 1.149 164 L CA 0.736 55.764 54.840 0.313 0.000 0.897 164 L CB -0.666 41.293 42.059 -0.167 0.000 1.178 164 L HN 0.536 nan 8.230 nan 0.000 0.473 165 S N 4.708 120.692 115.700 0.474 0.000 2.571 165 S HA 0.389 4.859 4.470 0.000 0.000 0.284 165 S C -0.799 174.000 174.600 0.332 0.000 1.128 165 S CA -0.966 57.495 58.200 0.436 0.000 0.970 165 S CB 1.618 65.052 63.200 0.390 0.000 1.039 165 S HN 0.602 nan 8.310 nan 0.000 0.485 166 K N 2.392 122.938 120.400 0.244 0.000 2.326 166 K HA 0.141 4.461 4.320 0.000 0.000 0.275 166 K C -0.083 176.539 176.600 0.037 0.000 1.018 166 K CA -0.354 56.017 56.287 0.140 0.000 0.962 166 K CB 0.385 32.887 32.500 0.003 0.000 0.953 166 K HN 0.525 nan 8.250 nan 0.000 0.475 167 N N 2.373 121.090 118.700 0.028 0.000 2.399 167 N HA 0.027 4.767 4.740 0.000 0.000 0.250 167 N C -0.584 174.871 175.510 -0.092 0.000 1.272 167 N CA -0.303 52.717 53.050 -0.050 0.000 0.928 167 N CB 0.419 38.895 38.487 -0.018 0.000 1.158 167 N HN 0.444 nan 8.380 nan 0.000 0.463 168 L N 2.781 123.909 121.223 -0.158 0.000 2.360 168 L HA 0.154 4.495 4.340 0.000 0.000 0.276 168 L C 0.178 176.999 176.870 -0.083 0.000 1.121 168 L CA 0.057 54.815 54.840 -0.137 0.000 0.845 168 L CB -0.370 41.576 42.059 -0.188 0.000 1.143 168 L HN 0.525 nan 8.230 nan 0.000 0.452 169 N N 2.234 120.896 118.700 -0.063 0.000 2.721 169 N HA -0.223 4.517 4.740 0.000 0.000 0.249 169 N C -0.471 175.030 175.510 -0.015 0.000 1.072 169 N CA 1.197 54.224 53.050 -0.038 0.000 0.710 169 N CB -1.204 37.261 38.487 -0.036 0.000 0.993 169 N HN 0.766 nan 8.380 nan 0.000 0.547 170 S N -1.350 114.345 115.700 -0.009 0.000 2.565 170 S HA 0.392 4.863 4.470 0.000 0.000 0.269 170 S C 0.175 174.799 174.600 0.039 0.000 1.153 170 S CA -0.559 57.655 58.200 0.022 0.000 0.835 170 S CB 1.412 64.627 63.200 0.025 0.000 1.122 170 S HN 0.021 nan 8.310 nan 0.000 0.462 171 Q N 1.299 121.144 119.800 0.075 0.000 2.384 171 Q HA 0.267 4.607 4.340 0.000 0.000 0.207 171 Q C 0.358 176.442 176.000 0.140 0.000 0.904 171 Q CA 0.258 56.126 55.803 0.108 0.000 0.933 171 Q CB 0.006 28.828 28.738 0.140 0.000 1.077 171 Q HN 0.626 nan 8.270 nan 0.000 0.522 172 I N 1.962 122.606 120.570 0.123 0.000 2.648 172 I HA 0.042 4.212 4.170 0.000 0.000 0.284 172 I C 0.630 176.821 176.117 0.123 0.000 1.153 172 I CA -0.107 61.269 61.300 0.126 0.000 1.426 172 I CB -0.015 38.033 38.000 0.081 0.000 1.381 172 I HN -0.048 nan 8.210 nan 0.000 0.571 173 I N 6.863 127.526 120.570 0.155 0.000 2.359 173 I HA 0.394 4.565 4.170 0.000 0.000 0.294 173 I C 0.278 176.479 176.117 0.139 0.000 0.987 173 I CA -0.420 60.985 61.300 0.175 0.000 1.225 173 I CB 1.542 39.651 38.000 0.183 0.000 1.366 173 I HN 0.434 nan 8.210 nan 0.000 0.466 174 V N 4.294 124.307 119.914 0.166 0.000 3.105 174 V HA 0.586 4.706 4.120 0.000 0.000 0.311 174 V C -0.682 175.574 176.094 0.270 0.000 1.287 174 V CA -1.086 61.308 62.300 0.155 0.000 1.066 174 V CB 1.940 33.821 31.823 0.097 0.000 1.105 174 V HN 0.481 nan 8.190 nan 0.000 0.462 175 L N 1.480 122.854 121.223 0.251 0.000 2.334 175 L HA 0.567 4.907 4.340 0.000 0.000 0.277 175 L C -0.723 176.371 176.870 0.374 0.000 1.075 175 L CA -0.099 54.913 54.840 0.288 0.000 0.804 175 L CB 1.478 43.632 42.059 0.158 0.000 1.174 175 L HN 0.750 nan 8.230 nan 0.000 0.438 176 W N 2.300 123.749 121.300 0.249 0.000 3.363 176 W HA 0.240 4.901 4.660 0.000 0.000 0.306 176 W C -1.017 175.725 176.519 0.371 0.000 1.253 176 W CA -0.689 56.806 57.345 0.249 0.000 1.195 176 W CB 1.904 31.517 29.460 0.255 0.000 1.366 176 W HN 0.512 nan 8.180 nan 0.000 0.551 177 Q N 2.599 122.606 119.800 0.346 0.000 2.428 177 Q HA -0.076 4.264 4.340 0.000 0.000 0.276 177 Q C 0.248 176.675 176.000 0.713 0.000 1.059 177 Q CA 0.491 56.576 55.803 0.470 0.000 0.923 177 Q CB 1.156 30.042 28.738 0.246 0.000 1.283 177 Q HN 0.378 nan 8.270 nan 0.000 0.447 178 W N 4.458 125.991 121.300 0.389 0.000 2.253 178 W HA 0.121 4.781 4.660 0.000 0.000 0.322 178 W C -0.773 175.905 176.519 0.265 0.000 1.342 178 W CA -0.262 57.141 57.345 0.096 0.000 1.218 178 W CB 0.216 29.482 29.460 -0.323 0.000 1.205 178 W HN 0.788 nan 8.180 nan 0.000 0.551 179 F N 2.997 122.527 119.950 -0.700 0.000 2.811 179 F HA 0.184 4.711 4.527 0.001 0.000 0.342 179 F C 0.142 175.461 175.800 -0.801 0.000 1.203 179 F CA -0.553 57.129 58.000 -0.529 0.000 1.173 179 F CB -0.640 38.224 39.000 -0.226 0.000 1.094 179 F HN 0.357 nan 8.300 nan 0.000 0.510 180 D N 1.756 121.049 120.400 -1.845 0.000 2.708 180 D HA -0.243 4.397 4.640 0.000 0.000 0.236 180 D C 0.013 175.687 176.300 -1.043 0.000 1.146 180 D CA 1.117 54.303 54.000 -1.358 0.000 0.662 180 D CB -0.820 39.731 40.800 -0.414 0.000 1.059 180 D HN 0.499 nan 8.370 nan 0.000 0.428 181 S N -1.277 113.552 115.700 -1.451 0.000 2.586 181 S HA 0.461 4.931 4.470 0.000 0.000 0.274 181 S C 1.617 175.768 174.600 -0.748 0.000 1.281 181 S CA 0.147 57.661 58.200 -1.144 0.000 1.035 181 S CB 1.317 63.427 63.200 -1.816 0.000 0.962 181 S HN 0.400 nan 8.310 nan 0.000 0.512 182 S N 4.154 119.547 115.700 -0.512 0.000 2.469 182 S HA -0.037 4.434 4.470 0.000 0.000 0.238 182 S C 1.441 175.757 174.600 -0.473 0.000 0.998 182 S CA 0.453 58.407 58.200 -0.410 0.000 0.957 182 S CB -0.319 62.697 63.200 -0.306 0.000 0.764 182 S HN 0.786 nan 8.310 nan 0.000 0.514 183 R N 0.766 120.979 120.500 -0.478 0.000 2.307 183 R HA 0.155 4.495 4.340 0.000 0.000 0.199 183 R C 1.342 177.404 176.300 -0.396 0.000 1.000 183 R CA 0.731 56.581 56.100 -0.417 0.000 1.023 183 R CB -0.099 30.037 30.300 -0.274 0.000 0.908 183 R HN 0.627 nan 8.270 nan 0.000 0.473 184 Q N -0.179 119.362 119.800 -0.431 0.000 2.171 184 Q HA 0.157 4.498 4.340 0.000 0.000 0.218 184 Q C -0.528 175.450 176.000 -0.036 0.000 0.822 184 Q CA 0.074 55.808 55.803 -0.115 0.000 0.987 184 Q CB 1.140 29.739 28.738 -0.232 0.000 1.144 184 Q HN 0.032 nan 8.270 nan 0.000 0.494 185 K N 0.542 120.701 120.400 -0.402 0.000 2.274 185 K HA 0.385 4.705 4.320 0.000 0.000 0.262 185 K C -1.518 174.770 176.600 -0.519 0.000 0.961 185 K CA -0.379 55.778 56.287 -0.217 0.000 0.833 185 K CB 1.185 33.589 32.500 -0.160 0.000 1.102 185 K HN -0.064 nan 8.250 nan 0.000 0.436 186 W N 3.835 125.129 121.300 -0.010 0.000 2.619 186 W HA 0.431 5.091 4.660 0.000 0.000 0.327 186 W C -0.405 176.100 176.519 -0.024 0.000 1.027 186 W CA -0.537 56.786 57.345 -0.036 0.000 1.233 186 W CB 0.707 30.129 29.460 -0.063 0.000 1.370 186 W HN 0.285 nan 8.180 nan 0.000 0.453 187 I N 4.936 125.602 120.570 0.160 0.000 2.337 187 I HA 0.190 4.361 4.170 0.000 0.000 0.291 187 I C 0.152 176.378 176.117 0.181 0.000 1.046 187 I CA -0.432 60.947 61.300 0.130 0.000 1.324 187 I CB 0.345 38.399 38.000 0.090 0.000 1.409 187 I HN 0.263 nan 8.210 nan 0.000 0.494 188 I N 7.415 128.069 120.570 0.140 0.000 2.325 188 I HA 0.219 4.390 4.170 0.000 0.000 0.291 188 I C -0.005 176.260 176.117 0.246 0.000 1.019 188 I CA -0.143 61.246 61.300 0.149 0.000 1.302 188 I CB 0.516 38.508 38.000 -0.012 0.000 1.401 188 I HN 0.590 nan 8.210 nan 0.000 0.485 189 E N 5.691 126.104 120.200 0.356 0.000 2.246 189 E HA 0.237 4.587 4.350 0.000 0.000 0.266 189 E C -1.374 175.481 176.600 0.425 0.000 0.880 189 E CA -0.859 55.756 56.400 0.360 0.000 0.762 189 E CB 2.559 32.412 29.700 0.254 0.000 1.180 189 E HN 0.382 nan 8.360 nan 0.000 0.416 190 Y N 3.280 123.722 120.300 0.236 0.000 2.377 190 Y HA 0.070 4.621 4.550 0.000 0.000 0.330 190 Y C -0.065 175.849 175.900 0.023 0.000 1.108 190 Y CA -0.072 57.976 58.100 -0.087 0.000 1.308 190 Y CB 0.583 39.054 38.460 0.019 0.000 1.216 190 Y HN 0.438 nan 8.280 nan 0.000 0.518 191 N N 5.730 124.111 118.700 -0.531 0.000 2.457 191 N HA 0.043 4.784 4.740 0.000 0.000 0.250 191 N C 0.368 175.548 175.510 -0.550 0.000 0.982 191 N CA -0.192 52.672 53.050 -0.310 0.000 0.941 191 N CB 0.917 39.385 38.487 -0.031 0.000 1.120 191 N HN 0.799 nan 8.380 nan 0.000 0.505 192 E N 1.998 122.042 120.200 -0.258 0.000 2.118 192 E HA -0.125 4.226 4.350 0.000 0.000 0.195 192 E C 1.155 177.658 176.600 -0.162 0.000 0.992 192 E CA 1.417 57.731 56.400 -0.143 0.000 0.804 192 E CB -0.150 29.562 29.700 0.020 0.000 0.741 192 E HN 0.634 nan 8.360 nan 0.000 0.458 193 T N 1.754 116.210 114.554 -0.163 0.000 2.652 193 T HA -0.106 4.244 4.350 0.000 0.000 0.267 193 T C 1.635 176.192 174.700 -0.239 0.000 1.039 193 T CA 1.217 63.217 62.100 -0.166 0.000 1.153 193 T CB 0.042 68.816 68.868 -0.157 0.000 0.863 193 T HN 0.014 nan 8.240 nan 0.000 0.428 194 K N 0.892 121.077 120.400 -0.360 0.000 2.393 194 K HA 0.290 4.610 4.320 0.000 0.000 0.193 194 K C 0.841 177.257 176.600 -0.306 0.000 1.026 194 K CA 0.099 56.140 56.287 -0.409 0.000 1.064 194 K CB 0.247 32.289 32.500 -0.763 0.000 0.833 194 K HN 0.225 nan 8.250 nan 0.000 0.521 195 S N 0.135 115.612 115.700 -0.373 0.000 3.682 195 S HA -0.184 4.287 4.470 0.000 0.000 0.354 195 S C 0.031 174.441 174.600 -0.317 0.000 1.034 195 S CA 0.711 58.709 58.200 -0.337 0.000 1.084 195 S CB -1.399 61.767 63.200 -0.056 0.000 0.903 195 S HN 0.657 nan 8.310 nan 0.000 0.470 196 A N -0.574 121.941 122.820 -0.508 0.000 2.567 196 A HA 0.848 5.169 4.320 0.000 0.000 0.289 196 A C -1.271 176.176 177.584 -0.228 0.000 1.177 196 A CA -0.828 51.110 52.037 -0.165 0.000 0.694 196 A CB 0.858 19.912 19.000 0.089 0.000 1.292 196 A HN 0.258 nan 8.150 nan 0.000 0.425 197 Y N 0.102 120.547 120.300 0.242 0.000 2.457 197 Y HA 0.606 5.156 4.550 0.000 0.000 0.333 197 Y C 1.082 177.134 175.900 0.254 0.000 1.119 197 Y CA 0.264 58.516 58.100 0.252 0.000 1.143 197 Y CB 2.110 40.722 38.460 0.254 0.000 1.230 197 Y HN 0.764 nan 8.280 nan 0.000 0.469 198 T N -0.127 114.632 114.554 0.342 0.000 2.908 198 T HA 0.785 5.135 4.350 0.000 0.000 0.290 198 T C -1.300 173.582 174.700 0.302 0.000 1.034 198 T CA -0.908 61.320 62.100 0.214 0.000 1.010 198 T CB 1.408 70.226 68.868 -0.084 0.000 1.068 198 T HN 0.325 nan 8.240 nan 0.000 0.481 199 L N 1.632 123.046 121.223 0.319 0.000 2.372 199 L HA 0.548 4.888 4.340 0.000 0.000 0.274 199 L C -0.065 177.108 176.870 0.506 0.000 0.988 199 L CA -0.526 54.493 54.840 0.299 0.000 0.833 199 L CB 1.882 43.930 42.059 -0.018 0.000 1.236 199 L HN 0.721 nan 8.230 nan 0.000 0.410 200 K N 2.625 123.263 120.400 0.396 0.000 2.240 200 K HA 0.385 4.705 4.320 0.000 0.000 0.271 200 K C -0.583 175.962 176.600 -0.092 0.000 1.018 200 K CA -0.524 55.801 56.287 0.065 0.000 0.874 200 K CB 1.157 33.593 32.500 -0.106 0.000 1.098 200 K HN 0.699 nan 8.250 nan 0.000 0.458 201 C N 4.471 123.563 119.300 -0.346 0.000 2.648 201 C HA 0.033 4.493 4.460 0.000 0.000 0.415 201 C C 1.802 176.470 174.990 -0.536 0.000 1.366 201 C CA -0.038 58.460 59.018 -0.866 0.000 1.756 201 C CB -0.015 27.193 27.740 -0.887 0.000 2.549 201 C HN 1.078 nan 8.230 nan 0.000 0.597 202 Q N 2.228 121.712 119.800 -0.525 0.000 2.226 202 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 202 Q C 2.055 177.877 176.000 -0.298 0.000 0.975 202 Q CA 1.971 57.572 55.803 -0.337 0.000 0.866 202 Q CB -0.057 28.504 28.738 -0.295 0.000 0.915 202 Q HN 0.958 nan 8.270 nan 0.000 0.440 203 E N 0.337 120.332 120.200 -0.342 0.000 2.072 203 E HA -0.178 4.172 4.350 0.000 0.000 0.191 203 E C 0.718 177.195 176.600 -0.206 0.000 0.985 203 E CA 1.487 57.731 56.400 -0.260 0.000 0.801 203 E CB 0.181 29.724 29.700 -0.261 0.000 0.750 203 E HN 0.545 nan 8.360 nan 0.000 0.452 204 N N -0.871 117.697 118.700 -0.221 0.000 2.160 204 N HA 0.004 4.744 4.740 0.000 0.000 0.226 204 N C -0.411 174.983 175.510 -0.193 0.000 1.256 204 N CA -0.034 52.913 53.050 -0.172 0.000 0.890 204 N CB 0.106 38.512 38.487 -0.136 0.000 1.116 204 N HN -0.030 nan 8.380 nan 0.000 0.517 205 N N 0.311 118.861 118.700 -0.249 0.000 2.714 205 N HA -0.197 4.543 4.740 0.000 0.000 0.250 205 N C -0.841 174.395 175.510 -0.457 0.000 1.117 205 N CA 0.718 53.586 53.050 -0.304 0.000 0.719 205 N CB -0.942 37.429 38.487 -0.193 0.000 1.081 205 N HN 0.595 nan 8.380 nan 0.000 0.557 206 R N -0.637 119.617 120.500 -0.409 0.000 2.720 206 R HA 0.517 4.857 4.340 0.000 0.000 0.272 206 R C -0.352 175.715 176.300 -0.388 0.000 0.991 206 R CA -0.540 55.339 56.100 -0.368 0.000 1.010 206 R CB 0.837 31.077 30.300 -0.100 0.000 1.141 206 R HN 0.036 nan 8.270 nan 0.000 0.494 207 Y N 0.639 121.031 120.300 0.154 0.000 2.387 207 Y HA 0.277 4.827 4.550 0.000 0.000 0.330 207 Y C 0.082 176.169 175.900 0.311 0.000 1.133 207 Y CA -1.162 57.076 58.100 0.229 0.000 1.152 207 Y CB 0.791 39.337 38.460 0.144 0.000 1.215 207 Y HN 0.322 nan 8.280 nan 0.000 0.466 208 L N 2.997 124.503 121.223 0.472 0.000 2.615 208 L HA 0.207 4.548 4.340 0.000 0.000 0.271 208 L C -0.432 176.745 176.870 0.513 0.000 1.183 208 L CA 0.952 55.971 54.840 0.300 0.000 0.933 208 L CB -0.677 41.274 42.059 -0.180 0.000 1.199 208 L HN 0.703 nan 8.230 nan 0.000 0.487 209 T N 4.495 119.333 114.554 0.473 0.000 2.912 209 T HA 0.211 4.561 4.350 0.000 0.000 0.299 209 T C -1.395 173.577 174.700 0.453 0.000 1.052 209 T CA -0.353 62.019 62.100 0.453 0.000 0.996 209 T CB 0.869 69.940 68.868 0.337 0.000 1.070 209 T HN 0.571 nan 8.240 nan 0.000 0.465 210 W N 5.578 126.977 121.300 0.165 0.000 2.388 210 W HA 0.461 5.121 4.660 0.000 0.000 0.308 210 W C -1.280 175.247 176.519 0.013 0.000 1.263 210 W CA -1.736 55.675 57.345 0.109 0.000 1.286 210 W CB -0.085 29.378 29.460 0.005 0.000 1.294 210 W HN 0.358 nan 8.180 nan 0.000 0.493 211 I N 6.974 127.685 120.570 0.236 0.000 2.291 211 I HA 0.090 4.260 4.170 0.000 0.000 0.290 211 I C 0.381 176.390 176.117 -0.180 0.000 1.050 211 I CA -0.611 60.655 61.300 -0.056 0.000 1.245 211 I CB 0.410 38.434 38.000 0.039 0.000 1.405 211 I HN 0.325 nan 8.210 nan 0.000 0.478 212 Q N 6.550 126.051 119.800 -0.498 0.000 2.300 212 Q HA 0.195 4.535 4.340 0.000 0.000 0.262 212 Q C -0.272 175.590 176.000 -0.230 0.000 1.109 212 Q CA 0.072 55.565 55.803 -0.518 0.000 0.905 212 Q CB 0.482 28.773 28.738 -0.745 0.000 1.280 212 Q HN 0.741 nan 8.270 nan 0.000 0.426 213 N N -1.176 117.457 118.700 -0.112 0.000 3.261 213 N HA -0.013 4.728 4.740 0.000 0.000 0.248 213 N C 0.258 175.733 175.510 -0.058 0.000 1.498 213 N CA -0.154 52.843 53.050 -0.089 0.000 0.884 213 N CB -0.045 38.379 38.487 -0.104 0.000 1.428 213 N HN 0.186 nan 8.380 nan 0.000 0.517 214 S N -0.239 115.419 115.700 -0.070 0.000 2.407 214 S HA -0.254 4.217 4.470 0.000 0.000 0.235 214 S C 0.980 175.513 174.600 -0.113 0.000 1.036 214 S CA 1.710 59.876 58.200 -0.058 0.000 1.013 214 S CB -1.036 62.130 63.200 -0.056 0.000 0.820 214 S HN 0.647 nan 8.310 nan 0.000 0.476 215 N N 1.533 120.068 118.700 -0.275 0.000 2.300 215 N HA 0.044 4.785 4.740 0.000 0.000 0.179 215 N C -0.213 175.061 175.510 -0.394 0.000 1.016 215 N CA 0.528 53.220 53.050 -0.597 0.000 0.876 215 N CB -0.193 37.470 38.487 -1.373 0.000 0.979 215 N HN 0.304 nan 8.380 nan 0.000 0.432 216 N N 0.038 118.675 118.700 -0.105 0.000 2.708 216 N HA -0.188 4.553 4.740 0.000 0.000 0.249 216 N C -1.205 174.491 175.510 0.310 0.000 1.097 216 N CA 0.872 54.080 53.050 0.264 0.000 0.710 216 N CB -1.293 37.382 38.487 0.314 0.000 1.032 216 N HN 0.310 nan 8.380 nan 0.000 0.551 217 Y N -0.143 120.276 120.300 0.199 0.000 2.357 217 Y HA 0.292 4.842 4.550 0.000 0.000 0.340 217 Y C 1.369 177.429 175.900 0.268 0.000 1.260 217 Y CA -0.950 57.257 58.100 0.178 0.000 1.425 217 Y CB 0.451 38.971 38.460 0.101 0.000 1.326 217 Y HN -0.040 nan 8.280 nan 0.000 0.580 218 V N -0.724 119.440 119.914 0.417 0.000 2.532 218 V HA 0.711 4.832 4.120 0.000 0.000 0.295 218 V C -0.489 175.782 176.094 0.295 0.000 1.041 218 V CA -1.018 61.493 62.300 0.352 0.000 0.926 218 V CB 1.568 33.536 31.823 0.241 0.000 0.992 218 V HN 0.805 nan 8.190 nan 0.000 0.457 219 E N 1.200 121.574 120.200 0.290 0.000 2.429 219 E HA 0.517 4.867 4.350 0.000 0.000 0.276 219 E C -0.925 175.857 176.600 0.303 0.000 0.953 219 E CA -0.893 55.667 56.400 0.266 0.000 0.787 219 E CB 2.343 32.187 29.700 0.241 0.000 1.307 219 E HN 0.924 nan 8.360 nan 0.000 0.458 220 T N -0.702 114.024 114.554 0.287 0.000 2.794 220 T HA 0.379 4.730 4.350 0.000 0.000 0.296 220 T C -0.763 174.132 174.700 0.325 0.000 0.949 220 T CA -0.354 61.921 62.100 0.291 0.000 1.101 220 T CB 0.326 69.297 68.868 0.172 0.000 0.905 220 T HN 0.403 nan 8.240 nan 0.000 0.516 221 Y N 2.058 122.469 120.300 0.185 0.000 2.576 221 Y HA 0.365 4.915 4.550 0.000 0.000 0.346 221 Y C 0.089 176.105 175.900 0.193 0.000 1.018 221 Y CA -1.401 56.797 58.100 0.164 0.000 1.050 221 Y CB 1.861 40.422 38.460 0.167 0.000 1.280 221 Y HN 0.927 nan 8.280 nan 0.000 0.474 222 Q N 1.601 121.060 119.800 -0.569 0.000 2.479 222 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 222 Q C -0.011 175.933 176.000 -0.093 0.000 1.071 222 Q CA -0.111 55.489 55.803 -0.337 0.000 0.935 222 Q CB 0.452 28.896 28.738 -0.490 0.000 1.295 222 Q HN 0.611 nan 8.270 nan 0.000 0.476 223 S N 0.302 116.063 115.700 0.101 0.000 2.552 223 S HA 0.152 4.623 4.470 0.000 0.000 0.289 223 S C -0.494 174.116 174.600 0.017 0.000 1.304 223 S CA 0.442 58.685 58.200 0.072 0.000 1.063 223 S CB 0.273 63.524 63.200 0.086 0.000 0.848 223 S HN 0.632 nan 8.310 nan 0.000 0.499 224 T N 2.408 116.989 114.554 0.046 0.000 2.853 224 T HA 0.345 4.695 4.350 0.000 0.000 0.311 224 T C -0.400 174.415 174.700 0.192 0.000 1.307 224 T CA -0.728 61.446 62.100 0.124 0.000 1.019 224 T CB 1.294 70.299 68.868 0.229 0.000 1.264 224 T HN 0.608 nan 8.240 nan 0.000 0.497 225 D N 1.371 121.865 120.400 0.157 0.000 2.349 225 D HA 0.108 4.748 4.640 0.000 0.000 0.215 225 D C 0.766 177.146 176.300 0.133 0.000 1.016 225 D CA 0.275 54.354 54.000 0.133 0.000 0.870 225 D CB 0.424 41.240 40.800 0.027 0.000 0.917 225 D HN 0.402 nan 8.370 nan 0.000 0.524 226 S N 0.573 116.375 115.700 0.170 0.000 2.549 226 S HA 0.058 4.528 4.470 0.000 0.000 0.286 226 S C 1.667 176.389 174.600 0.203 0.000 1.314 226 S CA -0.508 57.764 58.200 0.120 0.000 1.062 226 S CB 0.542 63.796 63.200 0.090 0.000 0.865 226 S HN 0.107 nan 8.310 nan 0.000 0.498 227 L N 5.492 126.772 121.223 0.096 0.000 2.261 227 L HA -0.148 4.193 4.340 0.000 0.000 0.216 227 L C 2.081 179.019 176.870 0.112 0.000 1.114 227 L CA 1.101 56.013 54.840 0.119 0.000 0.777 227 L CB -0.800 41.264 42.059 0.009 0.000 0.910 227 L HN 0.816 nan 8.230 nan 0.000 0.440 228 I N -2.718 117.882 120.570 0.050 0.000 2.850 228 I HA -0.261 3.909 4.170 0.000 0.000 0.266 228 I C 2.146 178.234 176.117 -0.048 0.000 1.257 228 I CA 1.270 62.572 61.300 0.003 0.000 1.465 228 I CB -0.408 37.562 38.000 -0.051 0.000 1.091 228 I HN 0.329 nan 8.210 nan 0.000 0.467 229 Q N -0.153 119.631 119.800 -0.027 0.000 2.282 229 Q HA 0.193 4.534 4.340 0.000 0.000 0.206 229 Q C -0.673 175.049 176.000 -0.463 0.000 0.878 229 Q CA -0.197 55.517 55.803 -0.149 0.000 0.944 229 Q CB 0.414 29.031 28.738 -0.201 0.000 1.100 229 Q HN 0.568 nan 8.270 nan 0.000 0.509 230 Y N -1.003 119.160 120.300 -0.230 0.000 2.409 230 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 230 Y C -1.017 174.657 175.900 -0.377 0.000 1.033 230 Y CA -0.884 57.130 58.100 -0.144 0.000 1.094 230 Y CB 0.977 39.383 38.460 -0.091 0.000 1.210 230 Y HN 0.009 nan 8.280 nan 0.000 0.456 231 W N 1.510 122.947 121.300 0.228 0.000 2.883 231 W HA 0.368 5.028 4.660 0.000 0.000 0.335 231 W C -0.515 176.169 176.519 0.275 0.000 1.083 231 W CA -0.956 56.509 57.345 0.200 0.000 1.233 231 W CB 1.268 30.785 29.460 0.096 0.000 1.412 231 W HN 0.417 nan 8.180 nan 0.000 0.490 232 N N 3.615 122.600 118.700 0.475 0.000 2.437 232 N HA 0.343 5.083 4.740 0.000 0.000 0.243 232 N C -0.911 174.871 175.510 0.454 0.000 1.041 232 N CA -0.214 53.094 53.050 0.430 0.000 0.940 232 N CB 0.432 39.109 38.487 0.316 0.000 1.133 232 N HN 0.456 nan 8.380 nan 0.000 0.506 233 I N 2.851 123.651 120.570 0.382 0.000 2.312 233 I HA 0.199 4.369 4.170 0.000 0.000 0.291 233 I C 0.086 176.311 176.117 0.180 0.000 1.031 233 I CA -0.469 60.935 61.300 0.174 0.000 1.293 233 I CB 0.778 38.688 38.000 -0.151 0.000 1.403 233 I HN 0.557 nan 8.210 nan 0.000 0.484 234 N N 4.750 123.589 118.700 0.232 0.000 2.525 234 N HA 0.400 5.140 4.740 0.000 0.000 0.270 234 N C -1.070 174.498 175.510 0.097 0.000 1.321 234 N CA -0.590 52.527 53.050 0.111 0.000 0.797 234 N CB 1.532 40.150 38.487 0.219 0.000 1.529 234 N HN 0.129 nan 8.380 nan 0.000 0.491 235 Y N 0.340 120.675 120.300 0.058 0.000 2.299 235 Y HA 0.275 4.825 4.550 0.000 0.000 0.335 235 Y C 0.813 176.721 175.900 0.015 0.000 1.287 235 Y CA -0.255 57.777 58.100 -0.112 0.000 1.424 235 Y CB 0.315 38.658 38.460 -0.195 0.000 1.326 235 Y HN 0.311 nan 8.280 nan 0.000 0.567 236 L N 1.374 122.698 121.223 0.169 0.000 2.479 236 L HA -0.045 4.295 4.340 0.000 0.000 0.270 236 L C 1.375 178.327 176.870 0.136 0.000 1.236 236 L CA 0.439 55.370 54.840 0.151 0.000 0.823 236 L CB 0.108 42.216 42.059 0.082 0.000 1.098 236 L HN 0.593 nan 8.230 nan 0.000 0.500 237 D N 0.240 120.727 120.400 0.146 0.000 2.172 237 D HA -0.189 4.451 4.640 0.000 0.000 0.196 237 D C 0.910 177.244 176.300 0.057 0.000 0.999 237 D CA 1.734 55.800 54.000 0.109 0.000 0.856 237 D CB -0.025 40.848 40.800 0.121 0.000 0.934 237 D HN 0.489 nan 8.370 nan 0.000 0.453 238 N N -0.089 118.627 118.700 0.027 0.000 2.547 238 N HA 0.062 4.802 4.740 0.000 0.000 0.285 238 N C -1.919 173.549 175.510 -0.069 0.000 1.600 238 N CA -0.190 52.846 53.050 -0.023 0.000 0.872 238 N CB 0.592 39.071 38.487 -0.015 0.000 1.412 238 N HN -0.170 nan 8.380 nan 0.000 0.489 239 D N -0.429 119.917 120.400 -0.089 0.000 2.738 239 D HA 0.292 4.932 4.640 0.000 0.000 0.218 239 D C -0.696 175.454 176.300 -0.250 0.000 1.345 239 D CA -0.333 53.575 54.000 -0.152 0.000 0.943 239 D CB 1.460 42.200 40.800 -0.101 0.000 1.514 239 D HN 0.095 nan 8.370 nan 0.000 0.585 240 A N 2.365 124.915 122.820 -0.450 0.000 2.462 240 A HA 0.175 4.496 4.320 0.000 0.000 0.261 240 A C 1.377 178.550 177.584 -0.685 0.000 1.323 240 A CA 0.528 51.998 52.037 -0.945 0.000 0.913 240 A CB -0.184 18.069 19.000 -1.246 0.000 1.028 240 A HN 0.404 nan 8.150 nan 0.000 0.511 241 S N -0.327 115.158 115.700 -0.358 0.000 2.517 241 S HA 0.189 4.659 4.470 0.000 0.000 0.214 241 S C 0.609 175.121 174.600 -0.146 0.000 0.991 241 S CA -0.002 58.069 58.200 -0.214 0.000 0.906 241 S CB -0.120 62.996 63.200 -0.141 0.000 0.789 241 S HN 0.620 nan 8.310 nan 0.000 0.513 242 K N -0.661 119.628 120.400 -0.185 0.000 2.469 242 K HA 0.641 4.962 4.320 0.000 0.000 0.268 242 K C -1.843 174.683 176.600 -0.123 0.000 1.027 242 K CA -1.036 55.221 56.287 -0.050 0.000 0.893 242 K CB 0.913 33.424 32.500 0.019 0.000 1.460 242 K HN 0.107 nan 8.250 nan 0.000 0.449 243 Y N -0.172 120.222 120.300 0.156 0.000 2.602 243 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 243 Y C -0.356 175.640 175.900 0.160 0.000 1.029 243 Y CA -1.365 56.826 58.100 0.151 0.000 1.080 243 Y CB 1.481 39.989 38.460 0.079 0.000 1.284 243 Y HN 0.297 nan 8.280 nan 0.000 0.485 244 I N 2.824 123.565 120.570 0.284 0.000 2.509 244 I HA 0.333 4.503 4.170 0.000 0.000 0.293 244 I C -1.231 174.870 176.117 -0.028 0.000 1.020 244 I CA -0.899 60.455 61.300 0.089 0.000 1.088 244 I CB 1.656 39.597 38.000 -0.098 0.000 1.267 244 I HN 0.413 nan 8.210 nan 0.000 0.430 245 L N 7.039 128.209 121.223 -0.089 0.000 2.318 245 L HA 0.379 4.719 4.340 0.000 0.000 0.277 245 L C -0.719 176.224 176.870 0.122 0.000 1.008 245 L CA -0.274 54.569 54.840 0.005 0.000 0.846 245 L CB 0.628 42.565 42.059 -0.203 0.000 1.220 245 L HN 0.275 nan 8.230 nan 0.000 0.423 246 Y N 1.838 122.320 120.300 0.302 0.000 2.316 246 Y HA 0.255 4.806 4.550 0.000 0.000 0.331 246 Y C 0.934 176.941 175.900 0.179 0.000 1.083 246 Y CA -0.258 57.972 58.100 0.216 0.000 1.206 246 Y CB 0.680 39.206 38.460 0.111 0.000 1.195 246 Y HN 0.506 nan 8.280 nan 0.000 0.497 247 N N 2.828 121.585 118.700 0.096 0.000 2.472 247 N HA 0.036 4.776 4.740 0.000 0.000 0.277 247 N C 0.420 175.877 175.510 -0.088 0.000 1.081 247 N CA -0.176 52.676 53.050 -0.331 0.000 0.973 247 N CB 1.106 39.252 38.487 -0.569 0.000 1.105 247 N HN 0.685 nan 8.380 nan 0.000 0.470 248 L N 3.258 124.414 121.223 -0.112 0.000 2.265 248 L HA -0.122 4.218 4.340 0.000 0.000 0.215 248 L C 2.394 179.281 176.870 0.027 0.000 1.117 248 L CA 1.239 56.075 54.840 -0.008 0.000 0.782 248 L CB -0.605 41.454 42.059 -0.000 0.000 0.914 248 L HN 0.656 nan 8.230 nan 0.000 0.441 249 Q N -0.223 119.617 119.800 0.068 0.000 2.224 249 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 249 Q C -0.048 176.061 176.000 0.182 0.000 0.970 249 Q CA 1.285 57.161 55.803 0.121 0.000 0.865 249 Q CB 0.097 28.929 28.738 0.157 0.000 0.922 249 Q HN 0.351 nan 8.270 nan 0.000 0.445 250 D N -1.611 118.921 120.400 0.220 0.000 2.362 250 D HA 0.029 4.669 4.640 0.000 0.000 0.232 250 D C -0.221 176.151 176.300 0.119 0.000 1.329 250 D CA 0.498 54.608 54.000 0.184 0.000 0.944 250 D CB 0.331 41.309 40.800 0.296 0.000 1.471 250 D HN 0.142 nan 8.370 nan 0.000 0.533 251 T N -0.114 114.492 114.554 0.087 0.000 3.139 251 T HA -0.047 4.303 4.350 0.000 0.000 0.267 251 T C 1.027 175.807 174.700 0.133 0.000 1.164 251 T CA 0.706 62.862 62.100 0.094 0.000 1.075 251 T CB -0.400 68.465 68.868 -0.005 0.000 0.904 251 T HN 0.342 nan 8.240 nan 0.000 0.540 252 N N 0.201 118.970 118.700 0.115 0.000 2.353 252 N HA 0.126 4.866 4.740 0.000 0.000 0.185 252 N C 0.294 175.904 175.510 0.167 0.000 1.098 252 N CA -0.135 52.992 53.050 0.128 0.000 0.872 252 N CB 0.332 38.871 38.487 0.087 0.000 0.970 252 N HN 0.357 nan 8.380 nan 0.000 0.467 253 R N 0.846 121.418 120.500 0.120 0.000 2.711 253 R HA 0.527 4.867 4.340 0.000 0.000 0.284 253 R C -0.656 175.663 176.300 0.033 0.000 0.968 253 R CA -0.749 55.364 56.100 0.021 0.000 0.924 253 R CB 2.247 32.430 30.300 -0.196 0.000 1.162 253 R HN -0.145 nan 8.270 nan 0.000 0.465 254 V N -0.453 119.482 119.914 0.035 0.000 3.158 254 V HA 0.523 4.643 4.120 0.000 0.000 0.311 254 V C -0.701 175.461 176.094 0.113 0.000 1.181 254 V CA -1.341 61.003 62.300 0.074 0.000 1.054 254 V CB 1.655 33.485 31.823 0.013 0.000 1.085 254 V HN 0.562 nan 8.190 nan 0.000 0.446 255 L N 2.927 124.245 121.223 0.158 0.000 2.534 255 L HA 0.469 4.810 4.340 0.000 0.000 0.271 255 L C -0.202 176.860 176.870 0.319 0.000 1.178 255 L CA 1.156 56.041 54.840 0.075 0.000 0.907 255 L CB -0.345 41.467 42.059 -0.411 0.000 1.164 255 L HN 1.036 nan 8.230 nan 0.000 0.482 256 D N 3.945 124.517 120.400 0.287 0.000 2.879 256 D HA 0.236 4.876 4.640 0.000 0.000 0.236 256 D C -1.393 175.073 176.300 0.275 0.000 1.171 256 D CA -0.438 53.718 54.000 0.260 0.000 0.868 256 D CB 2.343 43.228 40.800 0.142 0.000 1.598 256 D HN 0.243 nan 8.370 nan 0.000 0.497 257 V N 4.693 124.706 119.914 0.166 0.000 2.385 257 V HA 0.050 4.170 4.120 0.000 0.000 0.269 257 V C 0.082 176.259 176.094 0.137 0.000 1.043 257 V CA -0.677 61.712 62.300 0.148 0.000 0.906 257 V CB 0.307 32.119 31.823 -0.019 0.000 0.995 257 V HN 0.521 nan 8.190 nan 0.000 0.467 258 Y N 7.144 127.511 120.300 0.113 0.000 2.863 258 Y HA -0.163 4.387 4.550 0.000 0.000 0.359 258 Y C 1.402 177.332 175.900 0.051 0.000 1.312 258 Y CA 0.637 58.801 58.100 0.107 0.000 1.650 258 Y CB -0.512 38.054 38.460 0.176 0.000 1.201 258 Y HN 0.858 nan 8.280 nan 0.000 0.531 259 N N 3.720 122.116 118.700 -0.507 0.000 2.686 259 N HA -0.296 4.444 4.740 0.000 0.000 0.249 259 N C 0.281 175.666 175.510 -0.209 0.000 1.082 259 N CA 1.492 54.284 53.050 -0.431 0.000 0.725 259 N CB -1.069 37.036 38.487 -0.637 0.000 1.009 259 N HN 0.740 nan 8.380 nan 0.000 0.545 260 S N -2.300 113.317 115.700 -0.139 0.000 3.445 260 S HA -0.228 4.243 4.470 0.000 0.000 0.319 260 S C 0.336 174.892 174.600 -0.073 0.000 1.209 260 S CA 0.971 59.105 58.200 -0.110 0.000 0.934 260 S CB -0.451 62.674 63.200 -0.126 0.000 0.999 260 S HN 0.447 nan 8.310 nan 0.000 0.582 261 Q N 0.054 119.840 119.800 -0.023 0.000 2.354 261 Q HA 0.425 4.766 4.340 0.000 0.000 0.244 261 Q C 1.579 177.574 176.000 -0.009 0.000 0.969 261 Q CA 0.266 56.074 55.803 0.009 0.000 0.885 261 Q CB 0.504 29.299 28.738 0.095 0.000 1.241 261 Q HN 0.744 nan 8.270 nan 0.000 0.461 262 I N -2.268 118.283 120.570 -0.031 0.000 4.227 262 I HA 0.382 4.552 4.170 0.000 0.000 0.334 262 I C 0.616 176.690 176.117 -0.071 0.000 1.341 262 I CA -0.452 60.816 61.300 -0.053 0.000 1.123 262 I CB 0.551 38.510 38.000 -0.069 0.000 1.097 262 I HN 0.309 nan 8.210 nan 0.000 0.399 263 A N 2.232 125.006 122.820 -0.077 0.000 2.466 263 A HA 0.213 4.534 4.320 0.000 0.000 0.238 263 A C 0.107 177.564 177.584 -0.211 0.000 1.074 263 A CA -0.082 51.873 52.037 -0.137 0.000 0.774 263 A CB -0.100 18.832 19.000 -0.114 0.000 1.015 263 A HN 0.476 nan 8.150 nan 0.000 0.498 264 N N 0.176 118.631 118.700 -0.407 0.000 2.412 264 N HA 0.280 5.021 4.740 0.000 0.000 0.254 264 N C 1.235 176.462 175.510 -0.472 0.000 1.232 264 N CA 1.694 54.296 53.050 -0.747 0.000 0.880 264 N CB 0.802 38.252 38.487 -1.729 0.000 1.076 264 N HN 1.278 nan 8.380 nan 0.000 0.458 265 G N 0.745 109.465 108.800 -0.134 0.000 2.213 265 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 265 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 265 G C 0.213 175.043 174.900 -0.117 0.000 0.991 265 G CA 0.265 45.384 45.100 0.031 0.000 0.629 265 G HN 0.627 nan 8.290 nan 0.000 0.517 266 T N 3.160 117.675 114.554 -0.065 0.000 2.908 266 T HA 0.303 4.653 4.350 0.000 0.000 0.301 266 T C 0.453 175.138 174.700 -0.025 0.000 1.019 266 T CA 0.061 62.150 62.100 -0.018 0.000 1.152 266 T CB 0.296 69.199 68.868 0.060 0.000 0.966 266 T HN 0.297 nan 8.240 nan 0.000 0.540 267 H N 1.878 120.972 119.070 0.040 0.000 2.764 267 H HA 0.210 4.766 4.556 0.000 0.000 0.341 267 H C 0.002 175.422 175.328 0.154 0.000 1.072 267 H CA -0.074 55.973 56.048 -0.002 0.000 1.444 267 H CB 0.634 30.315 29.762 -0.136 0.000 1.458 267 H HN 0.234 nan 8.280 nan 0.000 0.572 268 V N 6.174 126.259 119.914 0.285 0.000 2.427 268 V HA 0.305 4.425 4.120 0.000 0.000 0.286 268 V C 0.820 177.096 176.094 0.303 0.000 1.034 268 V CA -0.369 62.102 62.300 0.286 0.000 0.893 268 V CB 1.203 33.152 31.823 0.210 0.000 0.982 268 V HN 0.612 nan 8.190 nan 0.000 0.452 269 I N 2.247 122.992 120.570 0.291 0.000 3.516 269 I HA 0.814 4.985 4.170 0.000 0.000 0.302 269 I C -1.291 174.897 176.117 0.118 0.000 1.143 269 I CA -1.101 60.357 61.300 0.264 0.000 1.003 269 I CB 2.487 40.671 38.000 0.306 0.000 1.347 269 I HN 0.234 nan 8.210 nan 0.000 0.486 270 V N 1.890 121.774 119.914 -0.050 0.000 2.444 270 V HA 0.563 4.683 4.120 0.000 0.000 0.294 270 V C -1.137 174.801 176.094 -0.260 0.000 1.022 270 V CA 0.023 62.124 62.300 -0.332 0.000 0.850 270 V CB 1.162 32.279 31.823 -1.176 0.000 0.992 270 V HN 0.814 nan 8.190 nan 0.000 0.426 271 D N 1.975 122.306 120.400 -0.114 0.000 2.596 271 D HA 0.434 5.074 4.640 0.000 0.000 0.262 271 D C -0.312 176.010 176.300 0.037 0.000 1.210 271 D CA -0.354 53.639 54.000 -0.012 0.000 0.873 271 D CB 2.380 43.219 40.800 0.065 0.000 1.408 271 D HN 0.394 nan 8.370 nan 0.000 0.441 272 S N 0.913 116.669 115.700 0.093 0.000 2.593 272 S HA -0.028 4.442 4.470 0.000 0.000 0.300 272 S C -0.296 174.371 174.600 0.112 0.000 1.267 272 S CA -0.013 58.251 58.200 0.106 0.000 1.065 272 S CB -0.295 62.978 63.200 0.121 0.000 0.807 272 S HN 0.371 nan 8.310 nan 0.000 0.499 273 Y N 2.663 122.939 120.300 -0.040 0.000 2.511 273 Y HA 0.082 4.632 4.550 0.000 0.000 0.332 273 Y C 0.845 176.588 175.900 -0.262 0.000 1.177 273 Y CA 0.821 58.898 58.100 -0.038 0.000 1.422 273 Y CB 0.340 38.838 38.460 0.063 0.000 1.271 273 Y HN 0.847 nan 8.280 nan 0.000 0.550 274 H N 2.391 120.948 119.070 -0.855 0.000 3.734 274 H HA 0.214 4.771 4.556 0.000 0.000 0.253 274 H C 1.345 176.146 175.328 -0.879 0.000 1.072 274 H CA 0.294 55.957 56.048 -0.642 0.000 1.147 274 H CB 0.972 30.561 29.762 -0.288 0.000 1.495 274 H HN 0.872 nan 8.280 nan 0.000 0.588 275 G N 1.007 109.196 108.800 -1.019 0.000 2.143 275 G HA2 -0.308 3.653 3.960 0.000 0.000 0.249 275 G HA3 -0.308 3.653 3.960 0.000 0.000 0.249 275 G C 0.004 174.788 174.900 -0.194 0.000 0.981 275 G CA 0.288 45.081 45.100 -0.511 0.000 0.665 275 G HN 0.293 nan 8.290 nan 0.000 0.528 276 N N 0.100 118.691 118.700 -0.180 0.000 2.327 276 N HA 0.300 5.040 4.740 0.000 0.000 0.257 276 N C 2.048 177.470 175.510 -0.146 0.000 1.281 276 N CA 0.673 53.642 53.050 -0.134 0.000 0.942 276 N CB 0.153 38.561 38.487 -0.133 0.000 1.199 276 N HN 0.382 nan 8.380 nan 0.000 0.532 277 T N -1.750 112.715 114.554 -0.149 0.000 2.849 277 T HA -0.197 4.154 4.350 0.000 0.000 0.270 277 T C 1.158 175.699 174.700 -0.265 0.000 1.066 277 T CA 1.243 63.231 62.100 -0.187 0.000 1.130 277 T CB -0.367 68.401 68.868 -0.166 0.000 0.864 277 T HN 0.625 nan 8.240 nan 0.000 0.481 278 N N 1.310 119.870 118.700 -0.233 0.000 2.521 278 N HA -0.082 4.658 4.740 0.000 0.000 0.188 278 N C 1.270 176.612 175.510 -0.280 0.000 1.146 278 N CA 0.446 53.337 53.050 -0.265 0.000 0.893 278 N CB -0.257 38.127 38.487 -0.171 0.000 0.975 278 N HN 0.621 nan 8.380 nan 0.000 0.451 279 Q N -0.452 119.207 119.800 -0.235 0.000 2.189 279 Q HA 0.204 4.544 4.340 0.000 0.000 0.223 279 Q C -0.370 175.545 176.000 -0.141 0.000 0.828 279 Q CA -0.153 55.593 55.803 -0.096 0.000 0.967 279 Q CB 0.852 29.575 28.738 -0.025 0.000 1.139 279 Q HN 0.444 nan 8.270 nan 0.000 0.497 280 Q N 0.181 119.770 119.800 -0.352 0.000 2.257 280 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 280 Q C -1.372 174.330 176.000 -0.495 0.000 0.920 280 Q CA -0.124 55.536 55.803 -0.238 0.000 0.927 280 Q CB 1.025 29.664 28.738 -0.165 0.000 1.229 280 Q HN 0.094 nan 8.270 nan 0.000 0.433 281 W N 2.722 124.028 121.300 0.009 0.000 2.736 281 W HA 0.544 5.204 4.660 0.000 0.000 0.335 281 W C -0.596 175.971 176.519 0.081 0.000 1.059 281 W CA -0.481 56.857 57.345 -0.012 0.000 1.226 281 W CB 1.073 30.485 29.460 -0.079 0.000 1.416 281 W HN 0.400 nan 8.180 nan 0.000 0.505 282 I N 4.333 125.035 120.570 0.220 0.000 2.330 282 I HA 0.352 4.522 4.170 0.000 0.000 0.289 282 I C -0.371 175.842 176.117 0.159 0.000 1.001 282 I CA -0.679 60.730 61.300 0.182 0.000 1.193 282 I CB 0.571 38.594 38.000 0.037 0.000 1.345 282 I HN 0.193 nan 8.210 nan 0.000 0.461 283 I N 6.798 127.474 120.570 0.176 0.000 2.378 283 I HA 0.396 4.567 4.170 0.000 0.000 0.291 283 I C -0.334 175.824 176.117 0.067 0.000 0.992 283 I CA -0.523 60.787 61.300 0.016 0.000 1.154 283 I CB 1.209 39.014 38.000 -0.323 0.000 1.315 283 I HN 0.551 nan 8.210 nan 0.000 0.448 284 N N 6.058 124.789 118.700 0.051 0.000 2.262 284 N HA 0.542 5.283 4.740 0.000 0.000 0.295 284 N C -0.918 174.604 175.510 0.020 0.000 1.161 284 N CA -0.658 52.416 53.050 0.041 0.000 0.767 284 N CB 2.825 41.328 38.487 0.027 0.000 1.499 284 N HN 0.366 nan 8.380 nan 0.000 0.476 285 L N 1.815 123.047 121.223 0.016 0.000 2.417 285 L HA 0.305 4.645 4.340 0.000 0.000 0.268 285 L C 0.866 177.737 176.870 0.002 0.000 1.158 285 L CA -0.428 54.421 54.840 0.015 0.000 0.819 285 L CB 0.430 42.500 42.059 0.018 0.000 1.112 285 L HN 0.315 nan 8.230 nan 0.000 0.458 286 I N 0.000 120.581 120.570 0.019 0.000 2.984 286 I HA 0.000 4.170 4.170 0.000 0.000 0.288 286 I CA 0.000 61.315 61.300 0.024 0.000 1.566 286 I CB 0.000 38.041 38.000 0.068 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494