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 1wuo_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSAS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGXFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.543 174.600 -0.094 0.000 1.055 3 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 3 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 4 L N 2.912 124.083 121.223 -0.087 0.000 2.426 4 L HA 0.407 4.747 4.340 0.000 0.000 0.271 4 L C -1.880 174.881 176.870 -0.181 0.000 1.169 4 L CA -1.577 53.196 54.840 -0.111 0.000 0.836 4 L CB -0.154 41.884 42.059 -0.035 0.000 1.112 4 L HN 0.444 nan 8.230 nan 0.000 0.465 5 P HA 0.005 nan 4.420 nan 0.000 0.267 5 P C -1.074 176.031 177.300 -0.325 0.000 1.200 5 P CA -0.212 62.538 63.100 -0.583 0.000 0.772 5 P CB 0.333 31.175 31.700 -1.431 0.000 0.855 6 D N 1.328 121.629 120.400 -0.165 0.000 2.414 6 D HA 0.048 4.688 4.640 0.000 0.000 0.242 6 D C 0.332 176.732 176.300 0.166 0.000 1.129 6 D CA -0.187 53.818 54.000 0.008 0.000 0.885 6 D CB 0.160 40.962 40.800 0.003 0.000 1.198 6 D HN 0.199 nan 8.370 nan 0.000 0.437 7 L N 2.022 123.360 121.223 0.193 0.000 2.615 7 L HA -0.044 4.296 4.340 0.000 0.000 0.284 7 L C -0.086 176.878 176.870 0.156 0.000 1.237 7 L CA 0.762 55.730 54.840 0.214 0.000 0.905 7 L CB 0.021 42.135 42.059 0.092 0.000 1.149 7 L HN 0.217 nan 8.230 nan 0.000 0.499 8 K N 6.795 127.306 120.400 0.186 0.000 2.270 8 K HA 0.593 4.913 4.320 0.000 0.000 0.255 8 K C -1.128 175.474 176.600 0.004 0.000 0.936 8 K CA -0.600 55.747 56.287 0.100 0.000 0.809 8 K CB 1.904 34.516 32.500 0.187 0.000 1.131 8 K HN 0.556 nan 8.250 nan 0.000 0.427 9 I N 2.125 122.609 120.570 -0.143 0.000 2.439 9 I HA 0.239 4.409 4.170 0.000 0.000 0.283 9 I C -0.643 175.386 176.117 -0.147 0.000 1.023 9 I CA -0.478 60.669 61.300 -0.256 0.000 1.100 9 I CB 1.752 39.252 38.000 -0.834 0.000 1.238 9 I HN 0.627 nan 8.210 nan 0.000 0.445 10 E N 6.749 126.957 120.200 0.013 0.000 2.234 10 E HA 0.291 4.641 4.350 0.000 0.000 0.266 10 E C -0.972 175.664 176.600 0.061 0.000 0.877 10 E CA -0.898 55.534 56.400 0.053 0.000 0.758 10 E CB 2.162 31.874 29.700 0.020 0.000 1.170 10 E HN 0.442 nan 8.360 nan 0.000 0.415 11 K N 3.970 124.368 120.400 -0.004 0.000 2.401 11 K HA 0.048 4.368 4.320 0.000 0.000 0.278 11 K C 0.348 176.804 176.600 -0.241 0.000 1.018 11 K CA -0.080 55.988 56.287 -0.365 0.000 0.981 11 K CB 0.693 32.943 32.500 -0.417 0.000 0.933 11 K HN 0.484 nan 8.250 nan 0.000 0.477 12 L N 2.919 123.972 121.223 -0.282 0.000 2.467 12 L HA 0.347 4.687 4.340 0.000 0.000 0.213 12 L C -0.222 176.553 176.870 -0.159 0.000 1.053 12 L CA 1.130 55.870 54.840 -0.168 0.000 0.847 12 L CB 0.335 42.315 42.059 -0.132 0.000 1.075 12 L HN 0.852 nan 8.230 nan 0.000 0.479 13 D N -1.899 118.379 120.400 -0.204 0.000 2.779 13 D HA 0.150 4.790 4.640 0.000 0.000 0.331 13 D C -1.179 175.025 176.300 -0.160 0.000 1.331 13 D CA -0.472 53.440 54.000 -0.145 0.000 0.866 13 D CB 0.934 41.666 40.800 -0.112 0.000 1.409 13 D HN -0.179 nan 8.370 nan 0.000 0.486 14 E N 0.050 120.192 120.200 -0.096 0.000 2.415 14 E HA 0.402 4.752 4.350 0.000 0.000 0.260 14 E C 0.844 177.422 176.600 -0.037 0.000 1.016 14 E CA 1.033 57.399 56.400 -0.056 0.000 0.924 14 E CB 0.380 30.066 29.700 -0.023 0.000 0.961 14 E HN 0.706 nan 8.360 nan 0.000 0.459 15 G N 2.262 111.077 108.800 0.025 0.000 2.166 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 15 G C 0.117 175.068 174.900 0.085 0.000 0.986 15 G CA 0.474 45.637 45.100 0.104 0.000 0.683 15 G HN 0.364 nan 8.290 nan 0.000 0.527 16 V N 0.241 120.129 119.914 -0.044 0.000 2.525 16 V HA 0.679 4.799 4.120 0.000 0.000 0.299 16 V C -0.589 175.410 176.094 -0.159 0.000 1.034 16 V CA -1.184 61.095 62.300 -0.036 0.000 0.863 16 V CB 1.367 33.135 31.823 -0.093 0.000 0.999 16 V HN 0.236 nan 8.190 nan 0.000 0.423 17 Y N 2.609 122.908 120.300 -0.001 0.000 2.549 17 Y HA 0.714 5.264 4.550 0.000 0.000 0.339 17 Y C 0.038 175.911 175.900 -0.045 0.000 1.053 17 Y CA -1.231 56.885 58.100 0.027 0.000 1.105 17 Y CB 2.121 40.683 38.460 0.170 0.000 1.258 17 Y HN 0.339 nan 8.280 nan 0.000 0.478 18 V N 2.465 122.424 119.914 0.076 0.000 2.370 18 V HA 0.271 4.391 4.120 0.000 0.000 0.283 18 V C -0.774 175.335 176.094 0.025 0.000 1.023 18 V CA -0.854 61.419 62.300 -0.045 0.000 0.857 18 V CB 0.389 32.137 31.823 -0.125 0.000 0.985 18 V HN 0.854 nan 8.190 nan 0.000 0.443 19 H N 1.366 120.430 119.070 -0.010 0.000 2.458 19 H HA 0.802 5.358 4.556 0.000 0.000 0.330 19 H C -0.546 174.792 175.328 0.018 0.000 1.111 19 H CA -0.676 55.362 56.048 -0.017 0.000 1.245 19 H CB 1.455 31.189 29.762 -0.047 0.000 1.456 19 H HN 0.444 nan 8.280 nan 0.000 0.488 20 T N 3.383 118.029 114.554 0.154 0.000 2.881 20 T HA 0.453 4.803 4.350 0.000 0.000 0.291 20 T C -0.587 174.076 174.700 -0.061 0.000 0.990 20 T CA -0.850 61.264 62.100 0.023 0.000 0.976 20 T CB 0.876 69.781 68.868 0.062 0.000 0.970 20 T HN 0.881 nan 8.240 nan 0.000 0.438 21 S N 2.128 117.747 115.700 -0.136 0.000 2.689 21 S HA 0.931 5.401 4.470 0.000 0.000 0.306 21 S C -1.186 173.286 174.600 -0.214 0.000 1.104 21 S CA -0.839 57.395 58.200 0.056 0.000 0.973 21 S CB 1.113 64.450 63.200 0.230 0.000 1.121 21 S HN 0.398 nan 8.310 nan 0.000 0.523 22 F N 0.180 120.284 119.950 0.257 0.000 2.576 22 F HA 0.673 5.200 4.527 0.000 0.000 0.313 22 F C -0.034 175.697 175.800 -0.116 0.000 1.078 22 F CA -0.784 57.303 58.000 0.145 0.000 0.921 22 F CB 2.009 41.034 39.000 0.043 0.000 1.232 22 F HN 0.921 nan 8.300 nan 0.000 0.459 23 E N 0.605 120.692 120.200 -0.188 0.000 2.317 23 E HA 0.458 4.808 4.350 0.000 0.000 0.270 23 E C -1.553 174.905 176.600 -0.237 0.000 0.885 23 E CA -1.043 55.039 56.400 -0.529 0.000 0.760 23 E CB 2.253 31.121 29.700 -1.386 0.000 1.227 23 E HN 0.517 nan 8.360 nan 0.000 0.434 24 E N 2.505 122.582 120.200 -0.206 0.000 2.259 24 E HA 0.348 4.698 4.350 0.000 0.000 0.281 24 E C 0.103 176.630 176.600 -0.121 0.000 1.027 24 E CA -0.709 55.607 56.400 -0.139 0.000 0.838 24 E CB 1.562 31.192 29.700 -0.117 0.000 1.066 24 E HN 0.492 nan 8.360 nan 0.000 0.401 25 V N -0.047 119.816 119.914 -0.085 0.000 3.126 25 V HA 0.409 4.529 4.120 0.000 0.000 0.314 25 V C 0.111 176.186 176.094 -0.032 0.000 1.138 25 V CA -1.124 61.149 62.300 -0.045 0.000 1.034 25 V CB 1.613 33.431 31.823 -0.008 0.000 1.075 25 V HN 0.693 nan 8.190 nan 0.000 0.442 26 N N 0.931 119.625 118.700 -0.011 0.000 2.314 26 N HA 0.305 5.045 4.740 0.000 0.000 0.200 26 N C 0.902 176.426 175.510 0.022 0.000 1.135 26 N CA 0.526 53.573 53.050 -0.003 0.000 0.835 26 N CB 0.645 39.131 38.487 -0.002 0.000 0.989 26 N HN 0.925 nan 8.380 nan 0.000 0.478 27 G N 0.157 108.987 108.800 0.050 0.000 2.727 27 G HA2 -0.097 3.864 3.960 0.000 0.000 0.212 27 G HA3 -0.097 3.864 3.960 0.000 0.000 0.212 27 G C 0.574 175.577 174.900 0.171 0.000 2.076 27 G CA -0.456 44.703 45.100 0.099 0.000 0.744 27 G HN 0.410 nan 8.290 nan 0.000 0.775 28 W N 2.159 123.450 121.300 -0.015 0.000 2.389 28 W HA 0.076 4.736 4.660 0.000 0.000 0.267 28 W C 1.359 177.876 176.519 -0.003 0.000 1.219 28 W CA 1.368 58.709 57.345 -0.008 0.000 1.189 28 W CB 0.068 29.521 29.460 -0.013 0.000 1.129 28 W HN 0.728 nan 8.180 nan 0.000 0.581 29 G N 0.359 109.099 108.800 -0.099 0.000 2.833 29 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 29 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 29 G C -0.522 174.206 174.900 -0.285 0.000 1.412 29 G CA 0.068 45.017 45.100 -0.252 0.000 0.986 29 G HN 0.170 nan 8.290 nan 0.000 0.556 30 V N 1.676 121.335 119.914 -0.425 0.000 2.455 30 V HA 0.506 4.626 4.120 0.000 0.000 0.273 30 V C 0.540 176.519 176.094 -0.190 0.000 1.045 30 V CA -0.188 61.965 62.300 -0.245 0.000 0.976 30 V CB 1.144 32.847 31.823 -0.200 0.000 0.993 30 V HN 0.824 nan 8.190 nan 0.000 0.475 31 V N 8.121 128.063 119.914 0.047 0.000 2.409 31 V HA 0.403 4.523 4.120 0.000 0.000 0.291 31 V C -2.083 174.155 176.094 0.240 0.000 1.020 31 V CA -1.798 60.637 62.300 0.225 0.000 0.848 31 V CB 1.894 33.815 31.823 0.163 0.000 0.990 31 V HN 0.730 nan 8.190 nan 0.000 0.430 32 P HA 0.308 nan 4.420 nan 0.000 0.275 32 P C -1.108 176.139 177.300 -0.089 0.000 1.228 32 P CA -0.562 62.392 63.100 -0.244 0.000 0.786 32 P CB 1.367 32.929 31.700 -0.230 0.000 0.927 33 K N 2.225 122.467 120.400 -0.264 0.000 2.579 33 K HA 0.329 4.649 4.320 0.000 0.000 0.250 33 K C -1.050 175.362 176.600 -0.315 0.000 0.952 33 K CA -0.526 55.637 56.287 -0.207 0.000 0.857 33 K CB 0.230 32.686 32.500 -0.073 0.000 1.123 33 K HN 0.471 nan 8.250 nan 0.000 0.433 34 H N 1.209 120.196 119.070 -0.138 0.000 2.511 34 H HA 0.651 5.207 4.556 0.000 0.000 0.346 34 H C 0.397 175.617 175.328 -0.181 0.000 1.128 34 H CA -0.148 55.812 56.048 -0.146 0.000 1.342 34 H CB 1.757 31.495 29.762 -0.041 0.000 1.470 34 H HN 0.814 nan 8.280 nan 0.000 0.546 35 G N 1.068 109.586 108.800 -0.471 0.000 2.649 35 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 35 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 35 G C -1.682 172.548 174.900 -1.117 0.000 1.426 35 G CA -0.783 43.711 45.100 -1.009 0.000 0.794 35 G HN 0.444 nan 8.290 nan 0.000 0.483 36 L N -0.994 119.719 121.223 -0.851 0.000 2.257 36 L HA 0.839 5.179 4.340 0.000 0.000 0.257 36 L C -0.754 176.076 176.870 -0.068 0.000 1.033 36 L CA -1.299 53.319 54.840 -0.369 0.000 0.835 36 L CB 2.373 44.214 42.059 -0.364 0.000 1.398 36 L HN 0.302 nan 8.230 nan 0.000 0.429 37 V N 1.355 121.244 119.914 -0.043 0.000 2.569 37 V HA 0.398 4.518 4.120 0.000 0.000 0.301 37 V C -0.603 175.435 176.094 -0.094 0.000 1.044 37 V CA -0.563 61.627 62.300 -0.184 0.000 0.874 37 V CB 2.184 33.689 31.823 -0.529 0.000 1.002 37 V HN 0.382 nan 8.190 nan 0.000 0.424 38 V N 6.133 125.988 119.914 -0.099 0.000 2.459 38 V HA 0.530 4.650 4.120 0.000 0.000 0.295 38 V C -0.217 175.865 176.094 -0.019 0.000 1.029 38 V CA -0.556 61.723 62.300 -0.035 0.000 0.874 38 V CB 1.824 33.614 31.823 -0.055 0.000 0.985 38 V HN 0.652 nan 8.190 nan 0.000 0.438 39 L N 4.754 125.970 121.223 -0.011 0.000 2.295 39 L HA 0.497 4.837 4.340 0.000 0.000 0.285 39 L C 0.729 177.636 176.870 0.061 0.000 1.035 39 L CA -0.357 54.467 54.840 -0.028 0.000 0.806 39 L CB 1.584 43.589 42.059 -0.090 0.000 1.214 39 L HN 0.421 nan 8.230 nan 0.000 0.426 40 V N 2.500 122.490 119.914 0.127 0.000 2.398 40 V HA 0.063 4.183 4.120 0.000 0.000 0.236 40 V C 0.945 177.108 176.094 0.115 0.000 1.054 40 V CA 1.117 63.482 62.300 0.109 0.000 1.060 40 V CB -0.015 31.905 31.823 0.162 0.000 0.707 40 V HN 0.845 nan 8.190 nan 0.000 0.480 41 N N -0.924 117.870 118.700 0.156 0.000 3.342 41 N HA 0.253 4.993 4.740 0.000 0.000 0.211 41 N C 1.092 176.744 175.510 0.238 0.000 1.380 41 N CA 0.687 53.830 53.050 0.155 0.000 1.192 41 N CB 0.335 38.885 38.487 0.105 0.000 1.060 41 N HN 0.259 nan 8.380 nan 0.000 0.743 42 A N 0.810 123.747 122.820 0.196 0.000 2.387 42 A HA 0.227 4.547 4.320 0.000 0.000 0.234 42 A C -0.116 177.641 177.584 0.288 0.000 1.253 42 A CA 0.091 52.257 52.037 0.215 0.000 0.894 42 A CB -0.004 19.044 19.000 0.079 0.000 0.963 42 A HN 0.327 nan 8.150 nan 0.000 0.508 43 E N 0.014 120.356 120.200 0.235 0.000 2.195 43 E HA 0.651 5.001 4.350 0.000 0.000 0.271 43 E C -0.699 175.924 176.600 0.038 0.000 0.923 43 E CA -0.747 55.721 56.400 0.113 0.000 0.790 43 E CB 1.845 31.580 29.700 0.059 0.000 1.155 43 E HN 0.210 nan 8.360 nan 0.000 0.402 44 A N 2.600 125.336 122.820 -0.140 0.000 2.342 44 A HA 0.590 4.910 4.320 0.000 0.000 0.323 44 A C -1.614 175.728 177.584 -0.403 0.000 1.125 44 A CA -0.600 51.284 52.037 -0.255 0.000 0.785 44 A CB 0.528 19.291 19.000 -0.394 0.000 1.221 44 A HN 0.563 nan 8.150 nan 0.000 0.463 45 Y N 1.840 122.028 120.300 -0.188 0.000 2.328 45 Y HA 0.458 5.008 4.550 0.000 0.000 0.336 45 Y C 0.043 175.839 175.900 -0.173 0.000 0.960 45 Y CA -0.499 57.519 58.100 -0.137 0.000 1.134 45 Y CB 1.663 40.052 38.460 -0.119 0.000 1.166 45 Y HN 0.529 nan 8.280 nan 0.000 0.464 46 L N 5.099 126.307 121.223 -0.025 0.000 2.331 46 L HA 0.321 4.661 4.340 0.000 0.000 0.278 46 L C -0.612 176.262 176.870 0.008 0.000 1.106 46 L CA -0.494 54.318 54.840 -0.046 0.000 0.824 46 L CB 0.519 42.541 42.059 -0.060 0.000 1.142 46 L HN 0.469 nan 8.230 nan 0.000 0.443 47 I N 3.068 123.608 120.570 -0.051 0.000 2.371 47 I HA 0.357 4.527 4.170 0.000 0.000 0.282 47 I C -0.415 175.588 176.117 -0.190 0.000 1.031 47 I CA -0.199 61.009 61.300 -0.154 0.000 1.180 47 I CB 0.263 38.043 38.000 -0.367 0.000 1.336 47 I HN 0.579 nan 8.210 nan 0.000 0.467 48 D N 2.453 122.849 120.400 -0.007 0.000 10.806 48 D HA -0.133 4.507 4.640 0.000 0.000 0.351 48 D C 0.069 176.431 176.300 0.103 0.000 3.130 48 D CA 0.810 54.849 54.000 0.065 0.000 2.646 48 D CB 0.179 41.004 40.800 0.043 0.000 1.204 48 D HN 0.711 nan 8.370 nan 0.000 0.941 49 T N -2.351 112.241 114.554 0.063 0.000 2.932 49 T HA 0.812 5.162 4.350 0.000 0.000 0.289 49 T C -2.792 171.891 174.700 -0.029 0.000 1.039 49 T CA -1.764 60.335 62.100 -0.002 0.000 1.024 49 T CB 2.411 71.283 68.868 0.007 0.000 1.090 49 T HN 0.047 nan 8.240 nan 0.000 0.496 50 P HA 0.238 nan 4.420 nan 0.000 0.274 50 P C 0.366 177.644 177.300 -0.037 0.000 1.264 50 P CA -0.489 62.582 63.100 -0.048 0.000 0.795 50 P CB 0.259 31.945 31.700 -0.022 0.000 1.064 51 F N -1.460 118.516 119.950 0.044 0.000 2.234 51 F HA -0.070 4.458 4.527 0.000 0.000 0.299 51 F C 1.643 177.464 175.800 0.035 0.000 1.087 51 F CA 1.335 59.363 58.000 0.046 0.000 1.340 51 F CB -0.552 38.479 39.000 0.051 0.000 1.031 51 F HN 0.238 nan 8.300 nan 0.000 0.500 52 T N -3.391 111.288 114.554 0.208 0.000 2.932 52 T HA 0.695 5.045 4.350 0.000 0.000 0.289 52 T C 0.926 175.645 174.700 0.031 0.000 1.039 52 T CA -0.435 61.734 62.100 0.116 0.000 1.024 52 T CB 1.882 70.805 68.868 0.092 0.000 1.090 52 T HN -0.000 nan 8.240 nan 0.000 0.496 53 A N 1.170 124.015 122.820 0.042 0.000 1.933 53 A HA -0.026 4.294 4.320 0.000 0.000 0.218 53 A C 2.249 179.693 177.584 -0.233 0.000 1.175 53 A CA 1.403 53.422 52.037 -0.029 0.000 0.628 53 A CB -0.806 18.301 19.000 0.179 0.000 0.814 53 A HN 0.914 nan 8.150 nan 0.000 0.444 54 K N -0.476 119.865 120.400 -0.099 0.000 2.026 54 K HA -0.138 4.182 4.320 0.000 0.000 0.208 54 K C 1.488 177.994 176.600 -0.157 0.000 1.048 54 K CA 1.476 57.693 56.287 -0.117 0.000 0.929 54 K CB -0.241 32.242 32.500 -0.028 0.000 0.713 54 K HN 0.360 nan 8.250 nan 0.000 0.439 55 D N 0.089 120.433 120.400 -0.094 0.000 2.144 55 D HA -0.091 4.550 4.640 0.000 0.000 0.200 55 D C 1.814 177.997 176.300 -0.194 0.000 0.978 55 D CA 1.167 55.116 54.000 -0.084 0.000 0.833 55 D CB -0.288 40.520 40.800 0.013 0.000 0.961 55 D HN 0.115 nan 8.370 nan 0.000 0.470 56 T N 0.877 115.269 114.554 -0.270 0.000 2.788 56 T HA -0.180 4.170 4.350 0.000 0.000 0.268 56 T C 1.776 176.067 174.700 -0.682 0.000 1.044 56 T CA 1.643 63.512 62.100 -0.384 0.000 1.139 56 T CB -0.105 68.588 68.868 -0.291 0.000 0.867 56 T HN 0.328 nan 8.240 nan 0.000 0.454 57 E N 1.698 121.312 120.200 -0.977 0.000 2.152 57 E HA -0.046 4.305 4.350 0.000 0.000 0.192 57 E C 1.904 178.274 176.600 -0.384 0.000 0.983 57 E CA 1.280 57.036 56.400 -1.073 0.000 0.818 57 E CB -0.262 28.849 29.700 -0.981 0.000 0.758 57 E HN 0.317 nan 8.360 nan 0.000 0.467 58 K N -0.088 120.167 120.400 -0.242 0.000 2.026 58 K HA -0.071 4.249 4.320 0.000 0.000 0.208 58 K C 2.075 178.672 176.600 -0.005 0.000 1.048 58 K CA 1.317 57.560 56.287 -0.073 0.000 0.929 58 K CB -0.337 32.134 32.500 -0.047 0.000 0.713 58 K HN 0.159 nan 8.250 nan 0.000 0.439 59 L N 1.017 122.197 121.223 -0.072 0.000 1.989 59 L HA -0.177 4.163 4.340 0.000 0.000 0.211 59 L C 2.030 179.005 176.870 0.176 0.000 1.071 59 L CA 1.552 56.396 54.840 0.007 0.000 0.749 59 L CB -0.443 41.509 42.059 -0.178 0.000 0.890 59 L HN -0.078 nan 8.230 nan 0.000 0.431 60 V N -0.067 119.860 119.914 0.022 0.000 2.287 60 V HA -0.331 3.790 4.120 0.000 0.000 0.248 60 V C 2.761 178.980 176.094 0.208 0.000 1.053 60 V CA 2.317 64.689 62.300 0.119 0.000 1.027 60 V CB -1.266 30.594 31.823 0.061 0.000 0.646 60 V HN 0.803 nan 8.190 nan 0.000 0.447 61 T N -3.360 111.273 114.554 0.132 0.000 2.915 61 T HA -0.291 4.059 4.350 0.000 0.000 0.269 61 T C 1.580 176.366 174.700 0.144 0.000 1.071 61 T CA 1.442 63.623 62.100 0.135 0.000 1.132 61 T CB -0.635 68.287 68.868 0.090 0.000 0.878 61 T HN 0.606 nan 8.240 nan 0.000 0.479 62 W N 0.896 122.180 121.300 -0.025 0.000 2.338 62 W HA 0.019 4.679 4.660 0.000 0.000 0.304 62 W C 1.428 177.782 176.519 -0.274 0.000 1.212 62 W CA 1.025 58.268 57.345 -0.171 0.000 1.264 62 W CB -0.302 29.003 29.460 -0.257 0.000 1.142 62 W HN 0.255 nan 8.180 nan 0.000 0.512 63 F N -1.480 118.616 119.950 0.243 0.000 2.317 63 F HA -0.076 4.451 4.527 0.000 0.000 0.293 63 F C 2.199 178.081 175.800 0.137 0.000 1.085 63 F CA 1.057 59.164 58.000 0.178 0.000 1.390 63 F CB -1.221 37.868 39.000 0.148 0.000 1.077 63 F HN -0.380 nan 8.300 nan 0.000 0.517 64 V N 0.140 120.211 119.914 0.262 0.000 2.332 64 V HA -0.313 3.807 4.120 0.000 0.000 0.248 64 V C 2.128 178.247 176.094 0.042 0.000 1.055 64 V CA 2.075 64.466 62.300 0.153 0.000 1.038 64 V CB -0.550 31.356 31.823 0.138 0.000 0.651 64 V HN 0.312 nan 8.190 nan 0.000 0.450 65 E N -0.590 119.597 120.200 -0.021 0.000 2.338 65 E HA -0.125 4.225 4.350 0.000 0.000 0.197 65 E C 1.874 178.366 176.600 -0.181 0.000 1.007 65 E CA 0.481 56.816 56.400 -0.107 0.000 0.849 65 E CB 0.019 29.632 29.700 -0.146 0.000 0.774 65 E HN 0.514 nan 8.360 nan 0.000 0.506 66 R N -0.992 119.389 120.500 -0.198 0.000 2.515 66 R HA 0.153 4.493 4.340 0.000 0.000 0.294 66 R C 0.637 176.763 176.300 -0.290 0.000 1.021 66 R CA 0.438 56.389 56.100 -0.247 0.000 1.081 66 R CB 0.902 31.009 30.300 -0.322 0.000 1.263 66 R HN 0.162 nan 8.270 nan 0.000 0.557 67 G N 0.101 108.769 108.800 -0.219 0.000 2.141 67 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 67 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 67 G C -0.360 174.344 174.900 -0.328 0.000 0.982 67 G CA -0.182 44.749 45.100 -0.282 0.000 0.662 67 G HN 0.263 nan 8.290 nan 0.000 0.527 68 Y N 0.010 120.334 120.300 0.040 0.000 2.419 68 Y HA 0.638 5.188 4.550 0.000 0.000 0.328 68 Y C 0.669 176.597 175.900 0.046 0.000 1.162 68 Y CA -0.867 57.271 58.100 0.064 0.000 1.174 68 Y CB 1.323 39.865 38.460 0.137 0.000 1.228 68 Y HN 0.089 nan 8.280 nan 0.000 0.473 69 K N 3.246 123.761 120.400 0.191 0.000 2.235 69 K HA 0.385 4.705 4.320 0.000 0.000 0.266 69 K C -1.157 175.462 176.600 0.030 0.000 0.980 69 K CA -0.648 55.692 56.287 0.089 0.000 0.849 69 K CB 0.545 33.074 32.500 0.049 0.000 1.098 69 K HN 0.547 nan 8.250 nan 0.000 0.445 70 I N 5.642 126.223 120.570 0.019 0.000 2.372 70 I HA -0.006 4.165 4.170 0.000 0.000 0.298 70 I C 1.282 177.308 176.117 -0.152 0.000 1.137 70 I CA 0.198 61.457 61.300 -0.069 0.000 1.314 70 I CB 0.429 38.436 38.000 0.012 0.000 1.444 70 I HN 0.647 nan 8.210 nan 0.000 0.541 71 K N 4.047 124.223 120.400 -0.374 0.000 2.288 71 K HA 0.090 4.410 4.320 0.000 0.000 0.201 71 K C 0.785 177.247 176.600 -0.231 0.000 1.048 71 K CA 0.376 56.428 56.287 -0.392 0.000 0.956 71 K CB 0.369 32.457 32.500 -0.686 0.000 0.746 71 K HN 0.884 nan 8.250 nan 0.000 0.461 72 G N -0.759 107.896 108.800 -0.242 0.000 2.321 72 G HA2 0.146 4.107 3.960 0.000 0.000 0.298 72 G HA3 0.146 4.107 3.960 0.000 0.000 0.298 72 G C -1.542 173.434 174.900 0.126 0.000 1.385 72 G CA -0.275 44.882 45.100 0.095 0.000 0.856 72 G HN 0.097 nan 8.290 nan 0.000 0.584 73 S N -1.316 114.539 115.700 0.259 0.000 2.542 73 S HA 0.797 5.267 4.470 0.000 0.000 0.293 73 S C -1.121 173.661 174.600 0.305 0.000 1.089 73 S CA -0.755 57.574 58.200 0.214 0.000 0.961 73 S CB 2.077 65.370 63.200 0.154 0.000 1.062 73 S HN 1.726 nan 8.310 nan 0.000 0.483 74 I N 1.941 122.645 120.570 0.222 0.000 2.436 74 I HA 0.583 4.753 4.170 0.000 0.000 0.289 74 I C -0.737 175.520 176.117 0.233 0.000 1.010 74 I CA -0.198 61.262 61.300 0.266 0.000 1.098 74 I CB 1.878 39.983 38.000 0.176 0.000 1.266 74 I HN 0.747 nan 8.210 nan 0.000 0.434 75 S N 4.540 120.397 115.700 0.261 0.000 2.457 75 S HA 0.220 4.690 4.470 0.000 0.000 0.289 75 S C 1.105 175.871 174.600 0.278 0.000 1.163 75 S CA -0.083 58.251 58.200 0.223 0.000 1.078 75 S CB 1.287 64.588 63.200 0.169 0.000 0.987 75 S HN 0.770 nan 8.310 nan 0.000 0.482 76 S N 1.731 117.627 115.700 0.327 0.000 2.481 76 S HA -0.031 4.439 4.470 0.000 0.000 0.231 76 S C 0.556 175.375 174.600 0.365 0.000 0.996 76 S CA 0.475 58.884 58.200 0.349 0.000 0.942 76 S CB -0.440 62.985 63.200 0.375 0.000 0.768 76 S HN 0.944 nan 8.310 nan 0.000 0.520 77 H N -1.489 117.658 119.070 0.128 0.000 2.935 77 H HA 0.181 4.737 4.556 0.000 0.000 0.297 77 H C 0.025 175.408 175.328 0.092 0.000 1.423 77 H CA -0.552 55.550 56.048 0.090 0.000 1.161 77 H CB -0.388 29.388 29.762 0.022 0.000 1.841 77 H HN 0.107 nan 8.280 nan 0.000 0.506 78 F N 0.230 120.099 119.950 -0.135 0.000 2.558 78 F HA 0.266 4.793 4.527 0.000 0.000 0.298 78 F C 0.573 176.276 175.800 -0.161 0.000 1.119 78 F CA -0.099 57.809 58.000 -0.153 0.000 1.451 78 F CB -0.919 38.036 39.000 -0.073 0.000 1.091 78 F HN 0.449 nan 8.300 nan 0.000 0.563 79 H N 0.385 118.802 119.070 -1.088 0.000 2.948 79 H HA 0.033 4.589 4.556 0.000 0.000 0.351 79 H C 1.482 176.589 175.328 -0.368 0.000 1.079 79 H CA -0.004 55.587 56.048 -0.762 0.000 1.407 79 H CB 0.885 30.246 29.762 -0.668 0.000 1.373 79 H HN 0.124 nan 8.280 nan 0.000 0.605 80 S N 2.307 118.004 115.700 -0.005 0.000 2.400 80 S HA -0.313 4.157 4.470 0.000 0.000 0.234 80 S C 2.311 176.890 174.600 -0.035 0.000 1.049 80 S CA 1.314 59.564 58.200 0.083 0.000 1.039 80 S CB -0.318 63.020 63.200 0.231 0.000 0.856 80 S HN 0.787 nan 8.310 nan 0.000 0.465 81 A N 0.148 122.888 122.820 -0.133 0.000 2.084 81 A HA -0.078 4.242 4.320 0.000 0.000 0.221 81 A C 2.167 179.504 177.584 -0.412 0.000 1.161 81 A CA 1.937 53.575 52.037 -0.665 0.000 0.653 81 A CB -0.308 18.597 19.000 -0.158 0.000 0.802 81 A HN 0.461 nan 8.150 nan 0.000 0.457 82 S N -2.604 112.988 115.700 -0.179 0.000 2.593 82 S HA 0.041 4.511 4.470 0.000 0.000 0.235 82 S C 1.534 176.135 174.600 0.002 0.000 1.059 82 S CA 0.696 58.879 58.200 -0.027 0.000 0.953 82 S CB 0.464 63.725 63.200 0.102 0.000 0.897 82 S HN 0.840 nan 8.310 nan 0.000 0.507 83 T N -1.410 113.132 114.554 -0.019 0.000 3.040 83 T HA 0.253 4.603 4.350 0.000 0.000 0.266 83 T C 1.802 176.537 174.700 0.059 0.000 1.005 83 T CA 0.567 62.691 62.100 0.040 0.000 0.906 83 T CB 0.254 69.156 68.868 0.057 0.000 1.082 83 T HN 0.197 nan 8.240 nan 0.000 0.531 84 G N 1.541 110.368 108.800 0.045 0.000 2.479 84 G HA2 0.066 4.026 3.960 0.000 0.000 0.220 84 G HA3 0.066 4.026 3.960 0.000 0.000 0.220 84 G C 1.369 176.329 174.900 0.100 0.000 1.115 84 G CA 0.559 45.713 45.100 0.090 0.000 0.757 84 G HN 0.651 nan 8.290 nan 0.000 0.560 85 G N 0.008 108.858 108.800 0.084 0.000 3.088 85 G HA2 0.189 4.149 3.960 0.000 0.000 0.217 85 G HA3 0.189 4.149 3.960 0.000 0.000 0.217 85 G C 1.496 176.507 174.900 0.184 0.000 1.159 85 G CA -0.136 45.039 45.100 0.124 0.000 0.760 85 G HN 0.413 nan 8.290 nan 0.000 0.550 86 I N 0.504 121.156 120.570 0.137 0.000 2.208 86 I HA -0.213 3.957 4.170 0.000 0.000 0.245 86 I C 2.674 178.868 176.117 0.128 0.000 1.097 86 I CA 1.265 62.641 61.300 0.126 0.000 1.363 86 I CB -0.064 37.992 38.000 0.093 0.000 1.051 86 I HN 0.259 nan 8.210 nan 0.000 0.413 87 E N -0.223 120.055 120.200 0.130 0.000 2.049 87 E HA -0.307 4.043 4.350 0.000 0.000 0.198 87 E C 1.929 178.612 176.600 0.139 0.000 1.007 87 E CA 2.045 58.512 56.400 0.111 0.000 0.809 87 E CB -0.287 29.482 29.700 0.115 0.000 0.749 87 E HN 0.573 nan 8.360 nan 0.000 0.450 88 W N 1.461 122.776 121.300 0.026 0.000 2.379 88 W HA -0.142 4.518 4.660 0.000 0.000 0.307 88 W C 1.914 178.445 176.519 0.020 0.000 1.200 88 W CA 1.175 58.534 57.345 0.024 0.000 1.297 88 W CB -0.255 29.221 29.460 0.027 0.000 1.140 88 W HN -0.036 nan 8.180 nan 0.000 0.507 89 L N 0.670 122.134 121.223 0.401 0.000 1.990 89 L HA -0.346 3.994 4.340 0.000 0.000 0.213 89 L C 2.312 179.161 176.870 -0.036 0.000 1.072 89 L CA 2.204 57.173 54.840 0.215 0.000 0.755 89 L CB -1.351 40.849 42.059 0.236 0.000 0.889 89 L HN 0.129 nan 8.230 nan 0.000 0.432 90 N N -0.445 118.247 118.700 -0.013 0.000 2.094 90 N HA -0.214 4.526 4.740 0.000 0.000 0.191 90 N C 1.934 177.371 175.510 -0.122 0.000 1.023 90 N CA 1.667 54.686 53.050 -0.052 0.000 0.857 90 N CB -0.125 38.347 38.487 -0.026 0.000 1.013 90 N HN 0.411 nan 8.380 nan 0.000 0.426 91 S N 0.494 116.084 115.700 -0.183 0.000 2.447 91 S HA 0.024 4.494 4.470 0.000 0.000 0.233 91 S C 1.435 175.844 174.600 -0.318 0.000 1.006 91 S CA 0.635 58.694 58.200 -0.235 0.000 0.957 91 S CB 0.122 63.161 63.200 -0.268 0.000 0.773 91 S HN 0.184 nan 8.310 nan 0.000 0.507 92 R N 0.898 121.145 120.500 -0.423 0.000 2.427 92 R HA 0.372 4.712 4.340 0.000 0.000 0.262 92 R C 0.420 176.600 176.300 -0.200 0.000 0.943 92 R CA 0.268 56.132 56.100 -0.394 0.000 1.081 92 R CB -0.880 29.016 30.300 -0.674 0.000 1.166 92 R HN 0.426 nan 8.270 nan 0.000 0.534 93 S N 0.772 116.385 115.700 -0.145 0.000 3.533 93 S HA -0.173 4.297 4.470 0.000 0.000 0.347 93 S C 0.357 174.929 174.600 -0.046 0.000 1.101 93 S CA 0.539 58.691 58.200 -0.081 0.000 1.009 93 S CB -1.463 61.698 63.200 -0.064 0.000 0.916 93 S HN 0.365 nan 8.310 nan 0.000 0.496 94 I N 1.685 122.234 120.570 -0.036 0.000 2.325 94 I HA 0.229 4.399 4.170 0.000 0.000 0.291 94 I C -2.104 174.037 176.117 0.041 0.000 1.019 94 I CA -2.421 58.891 61.300 0.020 0.000 1.302 94 I CB 1.012 39.051 38.000 0.065 0.000 1.401 94 I HN -0.116 nan 8.210 nan 0.000 0.485 95 P HA -0.052 nan 4.420 nan 0.000 0.256 95 P C -0.594 176.782 177.300 0.127 0.000 1.173 95 P CA 0.370 63.507 63.100 0.062 0.000 0.768 95 P CB 0.137 31.950 31.700 0.188 0.000 0.758 96 T N 1.473 116.025 114.554 -0.002 0.000 2.823 96 T HA 0.584 4.934 4.350 0.000 0.000 0.279 96 T C -0.822 173.866 174.700 -0.019 0.000 0.998 96 T CA -0.684 61.482 62.100 0.110 0.000 0.994 96 T CB 0.698 69.611 68.868 0.075 0.000 0.960 96 T HN 0.068 nan 8.240 nan 0.000 0.448 97 Y N 0.799 121.200 120.300 0.169 0.000 2.468 97 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 97 Y C 0.302 176.356 175.900 0.258 0.000 1.021 97 Y CA -0.959 57.284 58.100 0.239 0.000 1.079 97 Y CB 2.245 40.901 38.460 0.326 0.000 1.226 97 Y HN 1.199 nan 8.280 nan 0.000 0.460 98 A N 0.710 123.723 122.820 0.322 0.000 2.605 98 A HA 0.640 4.960 4.320 0.000 0.000 0.294 98 A C -0.589 176.699 177.584 -0.493 0.000 1.062 98 A CA -0.617 51.477 52.037 0.095 0.000 0.682 98 A CB 0.708 19.726 19.000 0.029 0.000 1.278 98 A HN 0.813 nan 8.150 nan 0.000 0.410 99 S N 0.174 115.363 115.700 -0.852 0.000 2.596 99 S HA 0.233 4.703 4.470 0.000 0.000 0.260 99 S C 0.683 174.887 174.600 -0.659 0.000 1.336 99 S CA 0.617 58.000 58.200 -1.362 0.000 0.993 99 S CB 0.431 63.077 63.200 -0.923 0.000 0.923 99 S HN 0.702 nan 8.310 nan 0.000 0.567 100 E N 0.223 120.085 120.200 -0.562 0.000 2.110 100 E HA -0.102 4.248 4.350 0.000 0.000 0.193 100 E C 1.886 178.314 176.600 -0.287 0.000 0.988 100 E CA 1.250 57.447 56.400 -0.339 0.000 0.804 100 E CB -0.446 29.090 29.700 -0.273 0.000 0.745 100 E HN 0.597 nan 8.360 nan 0.000 0.458 101 L N 0.460 121.486 121.223 -0.329 0.000 2.046 101 L HA -0.170 4.170 4.340 0.000 0.000 0.208 101 L C 2.614 179.345 176.870 -0.231 0.000 1.077 101 L CA 1.195 55.872 54.840 -0.272 0.000 0.747 101 L CB -0.727 41.145 42.059 -0.312 0.000 0.896 101 L HN 0.131 nan 8.230 nan 0.000 0.432 102 T N -0.531 113.893 114.554 -0.218 0.000 2.684 102 T HA -0.192 4.158 4.350 0.000 0.000 0.267 102 T C 1.714 176.347 174.700 -0.112 0.000 1.036 102 T CA 1.674 63.711 62.100 -0.106 0.000 1.148 102 T CB -0.372 68.467 68.868 -0.048 0.000 0.863 102 T HN 0.380 nan 8.240 nan 0.000 0.436 103 N N 0.032 118.645 118.700 -0.146 0.000 2.166 103 N HA -0.143 4.597 4.740 0.000 0.000 0.186 103 N C 2.002 177.434 175.510 -0.129 0.000 1.019 103 N CA 0.867 53.847 53.050 -0.117 0.000 0.856 103 N CB -0.022 38.386 38.487 -0.131 0.000 0.993 103 N HN 0.258 nan 8.380 nan 0.000 0.426 104 E N 1.408 121.510 120.200 -0.163 0.000 2.047 104 E HA -0.068 4.282 4.350 0.000 0.000 0.191 104 E C 1.968 178.445 176.600 -0.206 0.000 0.987 104 E CA 0.895 57.197 56.400 -0.163 0.000 0.799 104 E CB -0.273 29.327 29.700 -0.167 0.000 0.752 104 E HN 0.283 nan 8.360 nan 0.000 0.449 105 L N -0.065 120.975 121.223 -0.306 0.000 2.042 105 L HA -0.204 4.136 4.340 0.000 0.000 0.210 105 L C 2.571 179.216 176.870 -0.376 0.000 1.076 105 L CA 1.051 55.566 54.840 -0.542 0.000 0.749 105 L CB -0.508 40.892 42.059 -1.097 0.000 0.893 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N -0.219 120.905 121.223 -0.166 0.000 2.017 106 L HA -0.265 4.075 4.340 0.000 0.000 0.208 106 L C 2.756 179.607 176.870 -0.033 0.000 1.073 106 L CA 1.482 56.317 54.840 -0.008 0.000 0.745 106 L CB -0.546 41.529 42.059 0.027 0.000 0.894 106 L HN 0.270 nan 8.230 nan 0.000 0.432 107 K N 0.794 121.156 120.400 -0.064 0.000 2.020 107 K HA -0.299 4.021 4.320 0.000 0.000 0.212 107 K C 2.221 178.790 176.600 -0.052 0.000 1.050 107 K CA 2.066 58.322 56.287 -0.053 0.000 0.929 107 K CB -0.068 32.392 32.500 -0.067 0.000 0.714 107 K HN 0.030 nan 8.250 nan 0.000 0.443 108 K N 0.292 120.642 120.400 -0.084 0.000 2.147 108 K HA -0.149 4.171 4.320 0.000 0.000 0.205 108 K C 1.230 177.804 176.600 -0.044 0.000 1.049 108 K CA 1.751 57.992 56.287 -0.077 0.000 0.936 108 K CB 0.031 32.457 32.500 -0.123 0.000 0.722 108 K HN 0.116 nan 8.250 nan 0.000 0.446 109 D N -0.541 119.841 120.400 -0.030 0.000 2.328 109 D HA 0.086 4.726 4.640 0.000 0.000 0.226 109 D C 0.213 176.537 176.300 0.040 0.000 1.066 109 D CA 0.668 54.689 54.000 0.035 0.000 0.861 109 D CB 0.181 41.049 40.800 0.114 0.000 0.912 109 D HN 0.398 nan 8.370 nan 0.000 0.521 110 G N 1.496 110.306 108.800 0.016 0.000 2.273 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 110 G C 0.244 175.164 174.900 0.032 0.000 1.047 110 G CA 0.281 45.392 45.100 0.019 0.000 0.869 110 G HN 0.139 nan 8.290 nan 0.000 0.502 111 K N -0.543 119.880 120.400 0.038 0.000 2.221 111 K HA 0.637 4.957 4.320 0.000 0.000 0.243 111 K C 0.501 177.123 176.600 0.036 0.000 0.968 111 K CA -0.974 55.344 56.287 0.053 0.000 0.846 111 K CB 2.089 34.641 32.500 0.086 0.000 1.141 111 K HN 0.055 nan 8.250 nan 0.000 0.434 112 V N 2.978 122.917 119.914 0.041 0.000 2.572 112 V HA 0.017 4.137 4.120 0.000 0.000 0.291 112 V C 0.617 176.727 176.094 0.026 0.000 1.039 112 V CA -0.129 62.188 62.300 0.027 0.000 1.055 112 V CB 0.578 32.420 31.823 0.031 0.000 0.969 112 V HN 0.585 nan 8.190 nan 0.000 0.482 113 Q N 2.417 122.221 119.800 0.005 0.000 2.249 113 Q HA 0.676 5.016 4.340 0.000 0.000 0.226 113 Q C 0.112 176.109 176.000 -0.006 0.000 0.983 113 Q CA -0.569 55.231 55.803 -0.005 0.000 0.930 113 Q CB 1.037 29.756 28.738 -0.030 0.000 1.193 113 Q HN 0.893 nan 8.270 nan 0.000 0.508 114 A N 0.375 123.189 122.820 -0.011 0.000 2.371 114 A HA 0.173 4.493 4.320 0.000 0.000 0.257 114 A C 1.032 178.579 177.584 -0.062 0.000 1.089 114 A CA -0.047 51.981 52.037 -0.014 0.000 0.794 114 A CB 0.184 19.191 19.000 0.013 0.000 1.029 114 A HN 0.884 nan 8.150 nan 0.000 0.488 115 T N -0.241 114.259 114.554 -0.090 0.000 2.995 115 T HA 0.004 4.354 4.350 0.000 0.000 0.269 115 T C 0.512 175.114 174.700 -0.164 0.000 1.091 115 T CA 0.928 62.959 62.100 -0.114 0.000 1.128 115 T CB -0.353 68.449 68.868 -0.109 0.000 0.891 115 T HN 0.564 nan 8.240 nan 0.000 0.492 116 N N 1.451 120.002 118.700 -0.247 0.000 2.249 116 N HA 0.467 5.207 4.740 0.000 0.000 0.296 116 N C -1.195 174.251 175.510 -0.107 0.000 1.051 116 N CA -0.402 52.492 53.050 -0.260 0.000 0.815 116 N CB 2.573 40.648 38.487 -0.686 0.000 1.487 116 N HN 0.468 nan 8.380 nan 0.000 0.475 117 S N 0.314 115.978 115.700 -0.059 0.000 2.677 117 S HA 0.894 5.364 4.470 0.000 0.000 0.304 117 S C -0.731 173.814 174.600 -0.091 0.000 1.108 117 S CA -0.708 57.412 58.200 -0.132 0.000 0.944 117 S CB 1.570 64.647 63.200 -0.205 0.000 1.127 117 S HN 0.510 nan 8.310 nan 0.000 0.511 118 F N -1.630 118.147 119.950 -0.288 0.000 2.745 118 F HA 0.910 5.437 4.527 0.000 0.000 0.316 118 F C -0.604 175.005 175.800 -0.319 0.000 1.155 118 F CA -0.626 57.086 58.000 -0.480 0.000 0.937 118 F CB 1.106 39.349 39.000 -1.261 0.000 1.361 118 F HN 0.980 nan 8.300 nan 0.000 0.472 119 S N -0.342 115.317 115.700 -0.068 0.000 2.688 119 S HA 0.947 5.417 4.470 0.000 0.000 0.275 119 S C -0.504 174.136 174.600 0.066 0.000 1.175 119 S CA -0.392 57.758 58.200 -0.083 0.000 0.818 119 S CB 1.020 64.146 63.200 -0.123 0.000 1.157 119 S HN 2.819 nan 8.310 nan 0.000 0.482 120 G N -0.588 108.224 108.800 0.019 0.000 2.541 120 G HA2 0.068 4.028 3.960 0.000 0.000 0.686 120 G HA3 0.068 4.028 3.960 0.000 0.000 0.686 120 G C 0.170 175.107 174.900 0.062 0.000 1.286 120 G CA -0.299 44.839 45.100 0.063 0.000 0.894 120 G HN 1.492 nan 8.290 nan 0.000 0.575 121 V N 0.856 120.787 119.914 0.029 0.000 2.307 121 V HA 0.056 4.176 4.120 0.000 0.000 0.245 121 V C 1.378 177.405 176.094 -0.112 0.000 1.045 121 V CA 2.318 64.561 62.300 -0.095 0.000 1.024 121 V CB -0.707 31.058 31.823 -0.096 0.000 0.651 121 V HN 1.087 nan 8.190 nan 0.000 0.449 122 N N -1.010 117.718 118.700 0.047 0.000 2.229 122 N HA 0.305 5.045 4.740 0.000 0.000 0.298 122 N C -1.552 174.014 175.510 0.093 0.000 1.114 122 N CA -0.590 52.503 53.050 0.072 0.000 0.776 122 N CB 2.563 41.104 38.487 0.090 0.000 1.501 122 N HN 0.255 nan 8.380 nan 0.000 0.474 123 Y N 0.279 120.462 120.300 -0.195 0.000 2.433 123 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 123 Y C -1.772 173.911 175.900 -0.362 0.000 1.026 123 Y CA -1.051 56.927 58.100 -0.203 0.000 1.037 123 Y CB 1.438 39.738 38.460 -0.266 0.000 1.245 123 Y HN 0.603 nan 8.280 nan 0.000 0.443 124 W N 8.342 129.229 121.300 -0.687 0.000 2.357 124 W HA 0.289 4.949 4.660 0.000 0.000 0.317 124 W C 0.596 176.585 176.519 -0.883 0.000 1.101 124 W CA -0.552 56.448 57.345 -0.574 0.000 1.380 124 W CB 1.358 30.612 29.460 -0.343 0.000 1.266 124 W HN 0.657 nan 8.180 nan 0.000 0.419 125 L N 4.389 125.306 121.223 -0.509 0.000 2.109 125 L HA 0.109 4.449 4.340 0.000 0.000 0.207 125 L C 0.360 177.021 176.870 -0.349 0.000 1.086 125 L CA 1.655 56.204 54.840 -0.485 0.000 0.760 125 L CB 0.012 41.818 42.059 -0.423 0.000 0.910 125 L HN 0.086 nan 8.230 nan 0.000 0.437 126 V N 0.687 120.454 119.914 -0.245 0.000 2.524 126 V HA 0.268 4.388 4.120 0.000 0.000 0.297 126 V C -0.325 175.747 176.094 -0.038 0.000 1.035 126 V CA -1.209 60.969 62.300 -0.203 0.000 0.867 126 V CB 1.405 32.999 31.823 -0.381 0.000 1.004 126 V HN 0.081 nan 8.190 nan 0.000 0.426 127 K N 4.841 125.174 120.400 -0.111 0.000 2.504 127 K HA 0.029 4.349 4.320 0.000 0.000 0.278 127 K C 1.138 177.518 176.600 -0.366 0.000 1.025 127 K CA 1.101 57.204 56.287 -0.307 0.000 1.093 127 K CB -0.220 32.092 32.500 -0.312 0.000 0.873 127 K HN 0.737 nan 8.250 nan 0.000 0.483 128 N N 2.536 120.783 118.700 -0.755 0.000 2.857 128 N HA -0.257 4.483 4.740 0.000 0.000 0.242 128 N C -0.173 175.309 175.510 -0.047 0.000 0.983 128 N CA 1.930 54.722 53.050 -0.430 0.000 0.934 128 N CB -0.611 37.684 38.487 -0.320 0.000 1.115 128 N HN 0.706 nan 8.380 nan 0.000 0.593 129 K N -0.256 120.180 120.400 0.059 0.000 2.504 129 K HA 0.381 4.702 4.320 0.000 0.000 0.203 129 K C 0.343 176.923 176.600 -0.034 0.000 1.350 129 K CA 0.409 56.690 56.287 -0.011 0.000 0.953 129 K CB 1.437 33.877 32.500 -0.099 0.000 1.243 129 K HN 0.050 nan 8.250 nan 0.000 0.534 130 I N 2.118 122.697 120.570 0.016 0.000 2.497 130 I HA 0.211 4.381 4.170 0.000 0.000 0.284 130 I C -1.245 174.794 176.117 -0.130 0.000 1.060 130 I CA -0.543 60.681 61.300 -0.128 0.000 1.071 130 I CB 2.133 39.953 38.000 -0.300 0.000 1.216 130 I HN 0.060 nan 8.210 nan 0.000 0.442 131 E N 6.075 126.108 120.200 -0.277 0.000 2.183 131 E HA 0.606 4.956 4.350 0.000 0.000 0.271 131 E C -1.563 174.867 176.600 -0.283 0.000 0.919 131 E CA -0.644 55.376 56.400 -0.633 0.000 0.781 131 E CB 2.372 31.486 29.700 -0.977 0.000 1.140 131 E HN 0.330 nan 8.360 nan 0.000 0.402 132 V N 5.057 124.808 119.914 -0.271 0.000 2.435 132 V HA 0.456 4.576 4.120 0.000 0.000 0.290 132 V C -0.664 175.491 176.094 0.100 0.000 1.030 132 V CA -0.633 61.634 62.300 -0.056 0.000 0.881 132 V CB 0.990 32.713 31.823 -0.165 0.000 0.983 132 V HN 0.596 nan 8.190 nan 0.000 0.445 133 F N 4.792 124.770 119.950 0.047 0.000 2.556 133 F HA 0.579 5.106 4.527 0.000 0.000 0.314 133 F C -1.209 174.669 175.800 0.130 0.000 1.106 133 F CA -0.961 57.090 58.000 0.084 0.000 0.911 133 F CB 1.744 40.831 39.000 0.145 0.000 1.190 133 F HN 0.517 nan 8.300 nan 0.000 0.448 134 Y N 9.095 128.994 120.300 -0.669 0.000 2.587 134 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 134 Y C -1.961 173.472 175.900 -0.779 0.000 0.980 134 Y CA -3.168 54.628 58.100 -0.506 0.000 1.272 134 Y CB 0.929 39.203 38.460 -0.310 0.000 1.094 134 Y HN 0.429 nan 8.280 nan 0.000 0.503 135 P HA 0.171 nan 4.420 nan 0.000 0.229 135 P C 0.299 177.126 177.300 -0.788 0.000 1.160 135 P CA 1.486 64.178 63.100 -0.680 0.000 0.777 135 P CB 0.628 31.986 31.700 -0.571 0.000 0.814 136 G N -0.270 107.685 108.800 -1.409 0.000 2.408 136 G HA2 -0.048 3.912 3.960 0.000 0.000 0.682 136 G HA3 -0.048 3.912 3.960 0.000 0.000 0.682 136 G C -3.372 171.219 174.900 -0.516 0.000 1.303 136 G CA -1.059 43.373 45.100 -1.112 0.000 0.966 136 G HN -0.137 nan 8.290 nan 0.000 0.560 137 P HA 0.397 nan 4.420 nan 0.000 0.265 137 P C 0.811 178.023 177.300 -0.146 0.000 1.187 137 P CA 1.363 64.431 63.100 -0.053 0.000 0.766 137 P CB 1.136 32.828 31.700 -0.012 0.000 0.820 138 G N 0.913 109.479 108.800 -0.390 0.000 3.517 138 G HA2 -0.023 3.937 3.960 0.000 0.000 0.173 138 G HA3 -0.023 3.937 3.960 0.000 0.000 0.173 138 G C 0.838 174.731 174.900 -1.678 0.000 1.340 138 G CA 0.190 44.455 45.100 -1.391 0.000 1.228 138 G HN 0.506 nan 8.290 nan 0.000 0.745 139 H N 1.165 119.136 119.070 -1.832 0.000 2.387 139 H HA 0.136 4.692 4.556 0.000 0.000 0.299 139 H C 1.063 176.175 175.328 -0.360 0.000 1.099 139 H CA 2.461 57.938 56.048 -0.951 0.000 1.315 139 H CB -0.063 29.438 29.762 -0.435 0.000 1.380 139 H HN 0.581 nan 8.280 nan 0.000 0.513 140 T N -5.624 108.689 114.554 -0.402 0.000 2.816 140 T HA 0.275 4.625 4.350 0.000 0.000 0.299 140 T C -2.256 172.412 174.700 -0.053 0.000 1.230 140 T CA -1.545 60.444 62.100 -0.185 0.000 1.007 140 T CB 1.873 70.688 68.868 -0.088 0.000 1.289 140 T HN -0.245 nan 8.240 nan 0.000 0.508 141 P HA -0.038 nan 4.420 nan 0.000 0.218 141 P C 0.842 178.223 177.300 0.135 0.000 1.148 141 P CA 1.234 64.366 63.100 0.053 0.000 0.822 141 P CB -0.004 31.703 31.700 0.011 0.000 0.784 142 D N -1.811 118.661 120.400 0.120 0.000 2.369 142 D HA -0.038 4.602 4.640 0.000 0.000 0.211 142 D C -0.009 176.402 176.300 0.184 0.000 1.077 142 D CA -0.288 53.760 54.000 0.080 0.000 0.842 142 D CB -1.492 39.312 40.800 0.007 0.000 0.947 142 D HN 0.297 nan 8.370 nan 0.000 0.509 143 N N 0.999 119.837 118.700 0.230 0.000 2.412 143 N HA 0.131 4.871 4.740 0.000 0.000 0.258 143 N C 0.274 175.928 175.510 0.241 0.000 1.236 143 N CA -0.310 52.860 53.050 0.200 0.000 0.882 143 N CB 1.315 39.883 38.487 0.134 0.000 1.066 143 N HN 0.039 nan 8.380 nan 0.000 0.465 144 V N -0.986 119.048 119.914 0.200 0.000 3.074 144 V HA 0.778 4.898 4.120 0.000 0.000 0.314 144 V C 0.228 176.403 176.094 0.135 0.000 1.117 144 V CA -1.013 61.409 62.300 0.202 0.000 1.014 144 V CB 1.283 33.275 31.823 0.282 0.000 1.057 144 V HN 0.636 nan 8.190 nan 0.000 0.438 145 V N -0.497 119.502 119.914 0.141 0.000 3.158 145 V HA 0.959 5.079 4.120 0.000 0.000 0.315 145 V C -0.644 175.546 176.094 0.160 0.000 1.148 145 V CA -0.848 61.515 62.300 0.105 0.000 1.042 145 V CB 1.931 33.774 31.823 0.033 0.000 1.101 145 V HN 0.956 nan 8.190 nan 0.000 0.448 146 V N 1.795 121.801 119.914 0.153 0.000 2.525 146 V HA 0.404 4.524 4.120 0.000 0.000 0.299 146 V C -0.891 175.248 176.094 0.075 0.000 1.034 146 V CA -0.308 62.064 62.300 0.119 0.000 0.863 146 V CB 1.676 33.594 31.823 0.158 0.000 0.999 146 V HN 1.054 nan 8.190 nan 0.000 0.423 147 W N 6.643 127.778 121.300 -0.275 0.000 2.469 147 W HA 0.689 5.349 4.660 0.000 0.000 0.320 147 W C -1.639 174.756 176.519 -0.207 0.000 1.086 147 W CA -0.986 56.123 57.345 -0.394 0.000 1.211 147 W CB 1.650 30.765 29.460 -0.575 0.000 1.298 147 W HN 0.449 nan 8.180 nan 0.000 0.525 148 L N 8.815 129.542 121.223 -0.827 0.000 2.408 148 L HA 0.229 4.569 4.340 0.000 0.000 0.257 148 L C -1.647 174.550 176.870 -1.122 0.000 1.053 148 L CA -1.881 52.536 54.840 -0.704 0.000 0.922 148 L CB 1.192 42.996 42.059 -0.425 0.000 1.261 148 L HN 0.228 nan 8.230 nan 0.000 0.458 149 P HA -0.251 nan 4.420 nan 0.000 0.217 149 P C 1.176 178.251 177.300 -0.376 0.000 1.162 149 P CA 1.582 64.319 63.100 -0.606 0.000 0.901 149 P CB 0.350 32.022 31.700 -0.047 0.000 0.793 150 E N -1.153 118.886 120.200 -0.269 0.000 2.097 150 E HA -0.198 4.152 4.350 0.000 0.000 0.196 150 E C 1.625 178.116 176.600 -0.182 0.000 1.000 150 E CA 0.952 57.248 56.400 -0.173 0.000 0.804 150 E CB -0.210 29.413 29.700 -0.129 0.000 0.740 150 E HN 0.154 nan 8.360 nan 0.000 0.454 151 R N 0.185 120.528 120.500 -0.263 0.000 2.397 151 R HA 0.153 4.493 4.340 0.000 0.000 0.241 151 R C 0.049 176.200 176.300 -0.249 0.000 0.914 151 R CA -0.048 55.928 56.100 -0.208 0.000 1.071 151 R CB 0.152 30.343 30.300 -0.182 0.000 1.116 151 R HN 0.075 nan 8.270 nan 0.000 0.524 152 K N 0.939 121.070 120.400 -0.448 0.000 3.077 152 K HA -0.172 4.148 4.320 0.000 0.000 0.264 152 K C -0.502 175.940 176.600 -0.262 0.000 1.008 152 K CA 0.582 56.610 56.287 -0.432 0.000 0.740 152 K CB -1.502 31.046 32.500 0.081 0.000 1.273 152 K HN 0.218 nan 8.250 nan 0.000 0.477 153 I N 1.162 121.461 120.570 -0.452 0.000 2.377 153 I HA 0.303 4.473 4.170 0.000 0.000 0.293 153 I C -0.271 175.821 176.117 -0.042 0.000 0.987 153 I CA -1.174 60.033 61.300 -0.155 0.000 1.185 153 I CB 1.259 39.170 38.000 -0.148 0.000 1.341 153 I HN 0.021 nan 8.210 nan 0.000 0.455 154 L N 7.469 128.768 121.223 0.127 0.000 2.349 154 L HA 0.502 4.842 4.340 0.000 0.000 0.278 154 L C -1.230 175.694 176.870 0.091 0.000 0.996 154 L CA -0.263 54.658 54.840 0.136 0.000 0.825 154 L CB 1.352 43.455 42.059 0.074 0.000 1.243 154 L HN 0.386 nan 8.230 nan 0.000 0.412 155 F N 4.439 124.365 119.950 -0.039 0.000 2.404 155 F HA 0.604 5.131 4.527 0.000 0.000 0.358 155 F C 0.947 176.739 175.800 -0.012 0.000 1.120 155 F CA -0.294 57.683 58.000 -0.038 0.000 1.144 155 F CB 1.548 40.518 39.000 -0.049 0.000 1.133 155 F HN 0.586 nan 8.300 nan 0.000 0.495 156 G N 3.641 112.054 108.800 -0.645 0.000 3.159 156 G HA2 0.387 4.347 3.960 0.000 0.000 0.232 156 G HA3 0.387 4.347 3.960 0.000 0.000 0.232 156 G C 0.734 175.288 174.900 -0.577 0.000 1.116 156 G CA 0.171 45.023 45.100 -0.413 0.000 0.767 156 G HN 1.262 nan 8.290 nan 0.000 0.547 160 I N 5.178 125.816 120.570 0.112 0.000 2.389 160 I HA 0.184 4.354 4.170 0.000 0.000 0.295 160 I C -0.415 175.634 176.117 -0.113 0.000 1.117 160 I CA 0.401 61.705 61.300 0.006 0.000 1.317 160 I CB 0.002 37.978 38.000 -0.041 0.000 1.431 160 I HN 0.140 nan 8.210 nan 0.000 0.521 161 K N 9.083 129.383 120.400 -0.167 0.000 2.679 161 K HA 0.289 4.609 4.320 0.000 0.000 0.188 161 K C -1.823 174.597 176.600 -0.300 0.000 1.055 161 K CA -1.345 54.810 56.287 -0.219 0.000 1.006 161 K CB 1.683 34.066 32.500 -0.194 0.000 1.317 161 K HN 0.300 nan 8.250 nan 0.000 0.584 162 P HA -0.084 nan 4.420 nan 0.000 0.237 162 P C 0.261 177.431 177.300 -0.217 0.000 1.178 162 P CA 0.895 63.769 63.100 -0.376 0.000 0.766 162 P CB 0.137 31.531 31.700 -0.510 0.000 0.876 163 Y N -1.050 119.195 120.300 -0.092 0.000 2.527 163 Y HA 0.529 5.079 4.550 0.000 0.000 0.247 163 Y C 1.052 176.891 175.900 -0.102 0.000 1.138 163 Y CA -0.543 57.504 58.100 -0.090 0.000 1.228 163 Y CB 1.263 39.675 38.460 -0.080 0.000 1.252 163 Y HN -0.044 nan 8.280 nan 0.000 0.531 164 G N -0.013 108.770 108.800 -0.028 0.000 2.368 164 G HA2 0.085 4.045 3.960 0.000 0.000 0.301 164 G HA3 0.085 4.045 3.960 0.000 0.000 0.301 164 G C -0.290 174.538 174.900 -0.119 0.000 1.640 164 G CA -0.890 44.169 45.100 -0.068 0.000 0.941 164 G HN 0.084 nan 8.290 nan 0.000 0.695 165 L N 1.456 122.581 121.223 -0.163 0.000 2.291 165 L HA 0.253 4.593 4.340 0.000 0.000 0.214 165 L C 2.198 179.110 176.870 0.069 0.000 1.120 165 L CA 1.491 56.225 54.840 -0.178 0.000 0.799 165 L CB -0.894 40.993 42.059 -0.287 0.000 0.925 165 L HN 1.604 nan 8.230 nan 0.000 0.446 166 G N 0.492 109.327 108.800 0.059 0.000 2.539 166 G HA2 -0.331 3.629 3.960 0.000 0.000 0.256 166 G HA3 -0.331 3.629 3.960 0.000 0.000 0.256 166 G C 0.019 175.014 174.900 0.159 0.000 1.233 166 G CA -0.071 45.096 45.100 0.110 0.000 0.936 166 G HN 0.303 nan 8.290 nan 0.000 0.571 167 N N 1.294 120.111 118.700 0.196 0.000 2.429 167 N HA 0.163 4.903 4.740 0.000 0.000 0.271 167 N C 1.484 177.110 175.510 0.194 0.000 1.272 167 N CA 0.260 53.415 53.050 0.175 0.000 0.921 167 N CB 0.218 38.805 38.487 0.166 0.000 1.128 167 N HN 0.489 nan 8.380 nan 0.000 0.481 168 L N 2.773 124.084 121.223 0.147 0.000 2.592 168 L HA 0.155 4.495 4.340 0.000 0.000 0.227 168 L C 2.198 179.125 176.870 0.096 0.000 1.127 168 L CA -0.041 54.885 54.840 0.143 0.000 0.884 168 L CB -0.113 42.026 42.059 0.133 0.000 1.065 168 L HN 0.578 nan 8.230 nan 0.000 0.457 169 G N 0.502 109.353 108.800 0.086 0.000 2.505 169 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 169 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 169 G C 0.925 175.878 174.900 0.088 0.000 1.145 169 G CA 1.054 46.200 45.100 0.078 0.000 0.761 169 G HN 0.364 nan 8.290 nan 0.000 0.571 170 D N 0.477 120.930 120.400 0.089 0.000 2.462 170 D HA 0.410 5.050 4.640 0.000 0.000 0.221 170 D C 0.970 177.269 176.300 -0.001 0.000 1.173 170 D CA 0.085 54.144 54.000 0.098 0.000 0.831 170 D CB 0.636 41.580 40.800 0.241 0.000 1.001 170 D HN 0.332 nan 8.370 nan 0.000 0.499 171 A N 1.183 123.996 122.820 -0.012 0.000 2.322 171 A HA 0.264 4.584 4.320 0.000 0.000 0.269 171 A C 0.437 178.029 177.584 0.012 0.000 1.094 171 A CA -0.392 51.620 52.037 -0.041 0.000 0.807 171 A CB 0.551 19.621 19.000 0.117 0.000 1.047 171 A HN 0.003 nan 8.150 nan 0.000 0.487 172 N N 2.094 120.781 118.700 -0.023 0.000 2.936 172 N HA 0.120 4.860 4.740 0.000 0.000 0.243 172 N C 0.364 175.956 175.510 0.136 0.000 1.149 172 N CA -0.440 52.632 53.050 0.036 0.000 0.914 172 N CB 0.445 38.932 38.487 -0.000 0.000 1.179 172 N HN 0.545 nan 8.380 nan 0.000 0.502 173 I N 2.579 123.254 120.570 0.176 0.000 2.264 173 I HA -0.234 3.936 4.170 0.000 0.000 0.248 173 I C 2.183 178.397 176.117 0.161 0.000 1.111 173 I CA 1.575 63.004 61.300 0.215 0.000 1.382 173 I CB 0.191 38.274 38.000 0.140 0.000 1.060 173 I HN 0.533 nan 8.210 nan 0.000 0.418 174 E N 0.694 120.960 120.200 0.111 0.000 2.152 174 E HA -0.137 4.213 4.350 0.000 0.000 0.192 174 E C 2.046 178.705 176.600 0.099 0.000 0.983 174 E CA 1.317 57.769 56.400 0.086 0.000 0.818 174 E CB -0.700 29.034 29.700 0.058 0.000 0.758 174 E HN 0.535 nan 8.360 nan 0.000 0.467 175 A N 1.007 123.892 122.820 0.109 0.000 1.984 175 A HA -0.030 4.290 4.320 0.000 0.000 0.214 175 A C 1.831 179.526 177.584 0.185 0.000 1.173 175 A CA 0.364 52.462 52.037 0.102 0.000 0.673 175 A CB -0.939 18.093 19.000 0.053 0.000 0.830 175 A HN 0.336 nan 8.150 nan 0.000 0.453 176 W N 1.470 122.788 121.300 0.029 0.000 2.290 176 W HA -0.155 4.505 4.660 0.000 0.000 0.318 176 W C -1.229 175.312 176.519 0.036 0.000 1.248 176 W CA 2.346 59.705 57.345 0.023 0.000 1.263 176 W CB -1.798 27.623 29.460 -0.064 0.000 1.147 176 W HN 0.255 nan 8.180 nan 0.000 0.494 177 P HA -0.205 nan 4.420 nan 0.000 0.216 177 P C 1.643 179.032 177.300 0.148 0.000 1.150 177 P CA 2.753 65.934 63.100 0.134 0.000 0.837 177 P CB -0.122 31.619 31.700 0.069 0.000 0.786 178 K N -0.387 120.098 120.400 0.142 0.000 2.062 178 K HA 0.004 4.324 4.320 0.000 0.000 0.205 178 K C 2.008 178.682 176.600 0.123 0.000 1.051 178 K CA 1.665 58.012 56.287 0.100 0.000 0.941 178 K CB -1.052 31.484 32.500 0.060 0.000 0.719 178 K HN -0.073 nan 8.250 nan 0.000 0.440 179 S N 0.549 116.363 115.700 0.189 0.000 2.356 179 S HA -0.104 4.366 4.470 0.000 0.000 0.223 179 S C 2.051 176.860 174.600 0.348 0.000 1.032 179 S CA 1.215 59.530 58.200 0.192 0.000 1.005 179 S CB -0.522 62.832 63.200 0.257 0.000 0.867 179 S HN 0.499 nan 8.310 nan 0.000 0.449 180 A N 1.877 125.054 122.820 0.596 0.000 1.969 180 A HA -0.093 4.227 4.320 0.000 0.000 0.218 180 A C 2.074 179.800 177.584 0.236 0.000 1.169 180 A CA 1.368 53.734 52.037 0.548 0.000 0.635 180 A CB -0.408 18.824 19.000 0.387 0.000 0.810 180 A HN 0.261 nan 8.150 nan 0.000 0.445 181 K N -0.139 120.354 120.400 0.156 0.000 2.026 181 K HA -0.125 4.195 4.320 0.000 0.000 0.208 181 K C 1.900 178.526 176.600 0.042 0.000 1.048 181 K CA 1.661 57.991 56.287 0.072 0.000 0.929 181 K CB -0.697 31.833 32.500 0.050 0.000 0.713 181 K HN 0.371 nan 8.250 nan 0.000 0.439 182 L N 1.563 122.817 121.223 0.051 0.000 2.042 182 L HA -0.169 4.172 4.340 0.000 0.000 0.210 182 L C 2.377 179.238 176.870 -0.015 0.000 1.076 182 L CA 1.375 56.231 54.840 0.025 0.000 0.749 182 L CB -0.759 41.330 42.059 0.050 0.000 0.893 182 L HN 0.221 nan 8.230 nan 0.000 0.432 183 L N -0.192 121.048 121.223 0.029 0.000 2.017 183 L HA -0.229 4.111 4.340 0.000 0.000 0.208 183 L C 2.617 179.421 176.870 -0.111 0.000 1.073 183 L CA 2.143 56.952 54.840 -0.051 0.000 0.745 183 L CB -0.786 41.291 42.059 0.029 0.000 0.894 183 L HN 0.371 nan 8.230 nan 0.000 0.432 184 K N -0.816 119.570 120.400 -0.023 0.000 2.032 184 K HA -0.203 4.117 4.320 0.000 0.000 0.209 184 K C 2.123 178.655 176.600 -0.113 0.000 1.048 184 K CA 1.885 58.148 56.287 -0.040 0.000 0.927 184 K CB -0.202 32.296 32.500 -0.003 0.000 0.712 184 K HN 0.605 nan 8.250 nan 0.000 0.441 185 S N 0.461 116.085 115.700 -0.127 0.000 2.383 185 S HA -0.157 4.313 4.470 0.000 0.000 0.227 185 S C 1.927 176.357 174.600 -0.282 0.000 1.026 185 S CA 1.339 59.443 58.200 -0.159 0.000 0.981 185 S CB -0.230 62.899 63.200 -0.118 0.000 0.818 185 S HN 0.278 nan 8.310 nan 0.000 0.472 186 K N 1.211 121.335 120.400 -0.460 0.000 2.062 186 K HA 0.027 4.347 4.320 0.000 0.000 0.205 186 K C 0.622 176.591 176.600 -1.050 0.000 1.051 186 K CA 1.194 56.963 56.287 -0.863 0.000 0.941 186 K CB -0.336 31.322 32.500 -1.405 0.000 0.719 186 K HN 0.616 nan 8.250 nan 0.000 0.440 187 Y N -0.953 119.029 120.300 -0.529 0.000 2.720 187 Y HA 0.303 4.853 4.550 0.000 0.000 0.268 187 Y C 1.431 177.127 175.900 -0.340 0.000 1.142 187 Y CA -0.502 57.242 58.100 -0.595 0.000 1.193 187 Y CB 0.881 38.925 38.460 -0.692 0.000 1.176 187 Y HN 0.154 nan 8.280 nan 0.000 0.542 188 G N 0.647 109.365 108.800 -0.136 0.000 2.498 188 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 188 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 188 G C 1.325 176.208 174.900 -0.028 0.000 1.119 188 G CA 0.615 45.676 45.100 -0.065 0.000 0.766 188 G HN 0.339 nan 8.290 nan 0.000 0.552 189 K N 0.824 121.203 120.400 -0.035 0.000 2.487 189 K HA 0.463 4.784 4.320 0.000 0.000 0.192 189 K C 1.140 177.828 176.600 0.147 0.000 1.027 189 K CA 0.345 56.660 56.287 0.047 0.000 1.054 189 K CB 0.062 32.600 32.500 0.065 0.000 0.824 189 K HN 0.223 nan 8.250 nan 0.000 0.510 190 A N 1.694 124.593 122.820 0.132 0.000 2.565 190 A HA -0.024 4.296 4.320 0.000 0.000 0.237 190 A C 0.714 178.399 177.584 0.169 0.000 1.053 190 A CA 0.225 52.419 52.037 0.262 0.000 0.755 190 A CB 0.223 19.327 19.000 0.173 0.000 0.980 190 A HN 0.309 nan 8.150 nan 0.000 0.506 191 K N 0.861 121.356 120.400 0.159 0.000 2.202 191 K HA 0.302 4.622 4.320 0.000 0.000 0.201 191 K C -0.187 176.445 176.600 0.054 0.000 1.051 191 K CA 0.728 57.062 56.287 0.079 0.000 0.977 191 K CB 0.095 32.625 32.500 0.050 0.000 0.792 191 K HN 0.692 nan 8.250 nan 0.000 0.469 192 L N 1.138 122.395 121.223 0.056 0.000 2.386 192 L HA 0.436 4.776 4.340 0.000 0.000 0.271 192 L C -1.171 175.726 176.870 0.046 0.000 0.993 192 L CA -1.113 53.746 54.840 0.031 0.000 0.819 192 L CB 2.404 44.462 42.059 -0.001 0.000 1.294 192 L HN -0.278 nan 8.230 nan 0.000 0.414 193 V N 3.528 123.459 119.914 0.027 0.000 2.444 193 V HA 0.355 4.475 4.120 0.000 0.000 0.294 193 V C -0.173 175.919 176.094 -0.003 0.000 1.022 193 V CA -0.642 61.668 62.300 0.016 0.000 0.850 193 V CB 2.160 33.987 31.823 0.007 0.000 0.992 193 V HN 0.426 nan 8.190 nan 0.000 0.426 194 V N 8.182 128.100 119.914 0.006 0.000 2.318 194 V HA 0.370 4.490 4.120 0.000 0.000 0.271 194 V C -1.993 174.061 176.094 -0.066 0.000 1.030 194 V CA -1.493 60.822 62.300 0.024 0.000 0.844 194 V CB 1.326 33.251 31.823 0.170 0.000 1.015 194 V HN 0.701 nan 8.190 nan 0.000 0.460 195 P HA 0.314 nan 4.420 nan 0.000 0.278 195 P C 0.641 177.898 177.300 -0.072 0.000 1.258 195 P CA -0.430 62.584 63.100 -0.143 0.000 0.811 195 P CB 1.477 33.106 31.700 -0.118 0.000 1.063 196 S N -0.197 115.356 115.700 -0.245 0.000 2.428 196 S HA -0.091 4.379 4.470 0.000 0.000 0.230 196 S C 1.050 175.373 174.600 -0.462 0.000 1.014 196 S CA 1.091 59.094 58.200 -0.329 0.000 0.957 196 S CB -0.599 62.237 63.200 -0.606 0.000 0.784 196 S HN 0.564 nan 8.310 nan 0.000 0.499 197 H N -0.500 118.545 119.070 -0.042 0.000 3.058 197 H HA 0.466 5.022 4.556 0.000 0.000 0.266 197 H C -0.179 175.157 175.328 0.013 0.000 1.135 197 H CA -0.089 55.916 56.048 -0.072 0.000 1.174 197 H CB 0.649 30.398 29.762 -0.022 0.000 1.581 197 H HN 0.147 nan 8.280 nan 0.000 0.553 198 S N 0.664 116.483 115.700 0.198 0.000 2.632 198 S HA 0.235 4.705 4.470 0.000 0.000 0.289 198 S C -0.207 174.553 174.600 0.268 0.000 1.115 198 S CA -1.066 57.270 58.200 0.227 0.000 0.889 198 S CB 2.763 66.031 63.200 0.114 0.000 1.116 198 S HN 0.393 nan 8.310 nan 0.000 0.486 199 E N 0.385 120.717 120.200 0.220 0.000 2.438 199 E HA 0.230 4.580 4.350 0.000 0.000 0.261 199 E C -0.555 176.076 176.600 0.052 0.000 1.103 199 E CA -0.599 55.871 56.400 0.117 0.000 0.959 199 E CB 0.198 29.961 29.700 0.106 0.000 0.958 199 E HN 0.207 nan 8.360 nan 0.000 0.447 200 V N 1.814 121.718 119.914 -0.016 0.000 2.843 200 V HA 0.368 4.489 4.120 0.000 0.000 0.305 200 V C 0.892 176.991 176.094 0.009 0.000 1.065 200 V CA 0.909 63.197 62.300 -0.020 0.000 1.116 200 V CB 0.830 32.624 31.823 -0.048 0.000 0.968 200 V HN 0.839 nan 8.190 nan 0.000 0.487 201 G N 2.567 111.372 108.800 0.009 0.000 3.086 201 G HA2 0.666 4.626 3.960 0.000 0.000 0.282 201 G HA3 0.666 4.626 3.960 0.000 0.000 0.282 201 G C -1.267 173.643 174.900 0.017 0.000 1.343 201 G CA -0.320 44.793 45.100 0.021 0.000 0.895 201 G HN 0.718 nan 8.290 nan 0.000 0.557 202 D N -1.470 118.943 120.400 0.022 0.000 2.589 202 D HA 0.522 5.162 4.640 0.000 0.000 0.268 202 D C 1.549 177.864 176.300 0.025 0.000 1.182 202 D CA 0.156 54.171 54.000 0.025 0.000 1.087 202 D CB 0.479 41.293 40.800 0.025 0.000 1.186 202 D HN 0.564 nan 8.370 nan 0.000 0.620 203 A N -0.480 122.358 122.820 0.029 0.000 2.186 203 A HA -0.108 4.212 4.320 0.000 0.000 0.219 203 A C 1.932 179.525 177.584 0.015 0.000 1.159 203 A CA 1.946 53.998 52.037 0.025 0.000 0.680 203 A CB -1.294 17.721 19.000 0.025 0.000 0.787 203 A HN 0.555 nan 8.150 nan 0.000 0.467 204 S N -0.136 115.573 115.700 0.014 0.000 2.447 204 S HA -0.056 4.414 4.470 0.000 0.000 0.233 204 S C 1.717 176.319 174.600 0.004 0.000 1.006 204 S CA 1.160 59.367 58.200 0.011 0.000 0.957 204 S CB -0.615 62.596 63.200 0.019 0.000 0.773 204 S HN 0.515 nan 8.310 nan 0.000 0.507 205 L N 0.537 121.758 121.223 -0.003 0.000 2.201 205 L HA 0.028 4.368 4.340 0.000 0.000 0.212 205 L C 2.464 179.319 176.870 -0.026 0.000 1.105 205 L CA 0.886 55.706 54.840 -0.034 0.000 0.775 205 L CB -0.627 41.399 42.059 -0.055 0.000 0.913 205 L HN 0.356 nan 8.230 nan 0.000 0.440 206 L N -0.130 121.096 121.223 0.005 0.000 2.083 206 L HA -0.228 4.112 4.340 0.000 0.000 0.209 206 L C 2.711 179.593 176.870 0.019 0.000 1.083 206 L CA 1.306 56.168 54.840 0.036 0.000 0.752 206 L CB -0.509 41.572 42.059 0.037 0.000 0.899 206 L HN 0.284 nan 8.230 nan 0.000 0.433 207 K N 0.831 121.231 120.400 0.001 0.000 2.025 207 K HA -0.141 4.179 4.320 0.000 0.000 0.207 207 K C 2.194 178.777 176.600 -0.028 0.000 1.049 207 K CA 1.114 57.396 56.287 -0.009 0.000 0.933 207 K CB -0.038 32.458 32.500 -0.007 0.000 0.714 207 K HN 0.209 nan 8.250 nan 0.000 0.438 208 L N 0.627 121.831 121.223 -0.033 0.000 2.079 208 L HA -0.188 4.152 4.340 0.000 0.000 0.210 208 L C 2.466 179.271 176.870 -0.108 0.000 1.081 208 L CA 1.529 56.339 54.840 -0.051 0.000 0.752 208 L CB -0.647 41.393 42.059 -0.031 0.000 0.896 208 L HN 0.259 nan 8.230 nan 0.000 0.433 209 T N 0.179 114.663 114.554 -0.117 0.000 2.708 209 T HA -0.193 4.157 4.350 0.000 0.000 0.266 209 T C 1.812 176.374 174.700 -0.231 0.000 1.037 209 T CA 1.466 63.447 62.100 -0.198 0.000 1.146 209 T CB -0.269 68.530 68.868 -0.116 0.000 0.865 209 T HN 0.143 nan 8.240 nan 0.000 0.435 210 L N 1.717 122.875 121.223 -0.109 0.000 1.990 210 L HA -0.127 4.213 4.340 0.000 0.000 0.213 210 L C 2.260 179.054 176.870 -0.127 0.000 1.072 210 L CA 1.911 56.698 54.840 -0.087 0.000 0.755 210 L CB -0.893 41.158 42.059 -0.013 0.000 0.889 210 L HN 0.297 nan 8.230 nan 0.000 0.432 211 E N -1.017 119.121 120.200 -0.103 0.000 2.097 211 E HA -0.324 4.026 4.350 0.000 0.000 0.196 211 E C 2.183 178.699 176.600 -0.140 0.000 1.000 211 E CA 1.446 57.788 56.400 -0.096 0.000 0.804 211 E CB -0.189 29.471 29.700 -0.067 0.000 0.740 211 E HN 0.537 nan 8.360 nan 0.000 0.454 212 Q N 0.592 120.274 119.800 -0.197 0.000 2.020 212 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 212 Q C 2.037 177.831 176.000 -0.344 0.000 0.982 212 Q CA 1.857 57.506 55.803 -0.257 0.000 0.838 212 Q CB -0.412 28.136 28.738 -0.316 0.000 0.899 212 Q HN 0.288 nan 8.270 nan 0.000 0.423 213 A N -0.561 121.976 122.820 -0.473 0.000 1.873 213 A HA -0.203 4.117 4.320 0.000 0.000 0.218 213 A C 2.271 179.728 177.584 -0.212 0.000 1.193 213 A CA 1.990 53.731 52.037 -0.493 0.000 0.629 213 A CB -1.166 17.538 19.000 -0.495 0.000 0.826 213 A HN 0.269 nan 8.150 nan 0.000 0.447 214 V N 0.486 120.314 119.914 -0.143 0.000 2.252 214 V HA -0.336 3.784 4.120 0.000 0.000 0.249 214 V C 2.565 178.615 176.094 -0.075 0.000 1.056 214 V CA 2.552 64.806 62.300 -0.076 0.000 1.022 214 V CB -0.800 30.988 31.823 -0.058 0.000 0.641 214 V HN 0.704 nan 8.190 nan 0.000 0.445 215 K N 0.258 120.602 120.400 -0.095 0.000 2.103 215 K HA -0.167 4.153 4.320 0.000 0.000 0.207 215 K C 2.130 178.687 176.600 -0.073 0.000 1.048 215 K CA 1.654 57.895 56.287 -0.076 0.000 0.930 215 K CB -0.533 31.917 32.500 -0.083 0.000 0.716 215 K HN 0.528 nan 8.250 nan 0.000 0.444 216 G N 1.386 110.123 108.800 -0.104 0.000 2.402 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 216 G C 1.373 176.254 174.900 -0.032 0.000 1.162 216 G CA 0.537 45.590 45.100 -0.079 0.000 0.777 216 G HN 0.262 nan 8.290 nan 0.000 0.539 217 L N 1.491 122.699 121.223 -0.026 0.000 1.994 217 L HA -0.051 4.289 4.340 0.000 0.000 0.208 217 L C 2.423 179.292 176.870 -0.001 0.000 1.071 217 L CA 1.873 56.716 54.840 0.004 0.000 0.745 217 L CB -0.753 41.313 42.059 0.013 0.000 0.892 217 L HN 0.107 nan 8.230 nan 0.000 0.431 218 N N -0.085 118.607 118.700 -0.012 0.000 2.069 218 N HA -0.263 4.477 4.740 0.000 0.000 0.191 218 N C 1.840 177.345 175.510 -0.009 0.000 1.031 218 N CA 1.596 54.640 53.050 -0.010 0.000 0.852 218 N CB -0.388 38.089 38.487 -0.017 0.000 1.018 218 N HN 0.452 nan 8.380 nan 0.000 0.423 219 E N 0.880 121.071 120.200 -0.015 0.000 2.331 219 E HA -0.093 4.257 4.350 0.000 0.000 0.199 219 E C 1.537 178.136 176.600 -0.002 0.000 1.008 219 E CA 1.094 57.487 56.400 -0.012 0.000 0.843 219 E CB -0.109 29.579 29.700 -0.020 0.000 0.761 219 E HN 0.410 nan 8.360 nan 0.000 0.507 220 S N -1.041 114.661 115.700 0.003 0.000 2.528 220 S HA 0.038 4.509 4.470 0.000 0.000 0.219 220 S C 0.558 175.166 174.600 0.012 0.000 0.985 220 S CA -0.115 58.092 58.200 0.013 0.000 0.914 220 S CB -0.173 63.041 63.200 0.023 0.000 0.776 220 S HN 0.268 nan 8.310 nan 0.000 0.526 221 K N 0.000 120.405 120.400 0.008 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.292 56.287 0.008 0.000 0.838 221 K CB 0.000 32.506 32.500 0.010 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543