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 1igc_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISSGSSTLHY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TGMYYcARWG DATA SEQUENCE NYPYYAMDYW GQGTSVTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSPRPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR DC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.255 176.300 -0.075 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 V N 3.518 123.296 119.914 -0.227 0.000 2.439 2 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 2 V C 0.367 176.326 176.094 -0.225 0.000 1.040 2 V CA 0.150 62.211 62.300 -0.398 0.000 1.002 2 V CB 0.552 31.547 31.823 -1.381 0.000 1.000 2 V HN 0.348 nan 8.190 nan 0.000 0.477 3 Q N 5.074 124.840 119.800 -0.058 0.000 2.356 3 Q HA 0.785 5.125 4.340 -0.000 0.000 0.270 3 Q C -1.752 174.274 176.000 0.043 0.000 1.058 3 Q CA -1.086 54.720 55.803 0.005 0.000 0.802 3 Q CB 2.732 31.479 28.738 0.015 0.000 1.303 3 Q HN 0.419 nan 8.270 nan 0.000 0.444 4 L N 2.336 123.592 121.223 0.055 0.000 2.381 4 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 4 L C -1.009 175.893 176.870 0.054 0.000 0.988 4 L CA -0.730 54.147 54.840 0.061 0.000 0.824 4 L CB 2.186 44.284 42.059 0.065 0.000 1.263 4 L HN 0.661 nan 8.230 nan 0.000 0.410 5 V N 1.238 121.169 119.914 0.028 0.000 2.612 5 V HA 0.802 4.921 4.120 -0.000 0.000 0.301 5 V C -0.775 175.344 176.094 0.041 0.000 1.059 5 V CA -0.663 61.664 62.300 0.045 0.000 0.886 5 V CB 1.876 33.718 31.823 0.031 0.000 1.007 5 V HN 0.715 nan 8.190 nan 0.000 0.426 6 E N 3.860 124.112 120.200 0.086 0.000 2.248 6 E HA 0.826 5.176 4.350 -0.000 0.000 0.272 6 E C -0.139 176.518 176.600 0.095 0.000 1.008 6 E CA -0.623 55.853 56.400 0.128 0.000 0.856 6 E CB 1.713 31.561 29.700 0.246 0.000 1.120 6 E HN 1.012 nan 8.360 nan 0.000 0.397 7 S N -1.400 114.352 115.700 0.088 0.000 2.720 7 S HA 0.769 5.239 4.470 -0.000 0.000 0.287 7 S C 0.690 175.305 174.600 0.025 0.000 1.168 7 S CA -0.615 57.609 58.200 0.040 0.000 0.832 7 S CB 1.476 64.688 63.200 0.020 0.000 1.166 7 S HN 1.073 nan 8.310 nan 0.000 0.493 8 G N -0.669 108.124 108.800 -0.010 0.000 2.194 8 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.236 8 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.236 8 G C 0.534 175.389 174.900 -0.075 0.000 0.987 8 G CA 0.039 45.114 45.100 -0.042 0.000 0.635 8 G HN 1.331 nan 8.290 nan 0.000 0.520 9 G N -0.499 108.263 108.800 -0.065 0.000 2.651 9 G HA2 0.764 4.724 3.960 -0.000 0.000 0.260 9 G HA3 0.764 4.724 3.960 -0.000 0.000 0.260 9 G C 0.683 175.536 174.900 -0.079 0.000 1.216 9 G CA 1.036 46.091 45.100 -0.075 0.000 0.913 9 G HN 1.824 nan 8.290 nan 0.000 0.535 10 G N -1.645 107.107 108.800 -0.080 0.000 2.350 10 G HA2 0.415 4.375 3.960 -0.000 0.000 0.276 10 G HA3 0.415 4.375 3.960 -0.000 0.000 0.276 10 G C -1.652 173.207 174.900 -0.068 0.000 1.313 10 G CA -0.460 44.586 45.100 -0.090 0.000 0.903 10 G HN 1.080 nan 8.290 nan 0.000 0.490 11 L N 0.281 121.477 121.223 -0.046 0.000 2.334 11 L HA 0.802 5.142 4.340 -0.000 0.000 0.277 11 L C 0.076 176.955 176.870 0.016 0.000 1.075 11 L CA -0.363 54.478 54.840 0.002 0.000 0.804 11 L CB 1.552 43.645 42.059 0.058 0.000 1.174 11 L HN 0.696 nan 8.230 nan 0.000 0.438 12 V N 2.898 122.831 119.914 0.032 0.000 3.007 12 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 12 V C -0.648 175.476 176.094 0.049 0.000 1.120 12 V CA -0.938 61.376 62.300 0.023 0.000 0.980 12 V CB 1.767 33.586 31.823 -0.007 0.000 1.033 12 V HN 0.709 nan 8.190 nan 0.000 0.429 13 Q N 2.964 122.785 119.800 0.036 0.000 2.293 13 Q HA 0.449 4.789 4.340 -0.000 0.000 0.251 13 Q C -2.594 173.428 176.000 0.037 0.000 0.930 13 Q CA -1.589 54.239 55.803 0.042 0.000 0.893 13 Q CB 1.444 30.199 28.738 0.028 0.000 1.215 13 Q HN 0.462 nan 8.270 nan 0.000 0.425 14 P HA 0.060 nan 4.420 nan 0.000 0.266 14 P C 0.245 177.562 177.300 0.028 0.000 1.195 14 P CA 1.073 64.197 63.100 0.041 0.000 0.768 14 P CB 0.654 32.379 31.700 0.041 0.000 0.838 15 G N 1.123 109.939 108.800 0.027 0.000 2.284 15 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 15 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 15 G C 0.766 175.672 174.900 0.010 0.000 1.012 15 G CA 0.106 45.216 45.100 0.018 0.000 0.618 15 G HN 0.886 nan 8.290 nan 0.000 0.521 16 G N -0.055 108.749 108.800 0.007 0.000 2.443 16 G HA2 0.543 4.503 3.960 -0.000 0.000 0.286 16 G HA3 0.543 4.503 3.960 -0.000 0.000 0.286 16 G C 0.416 175.301 174.900 -0.025 0.000 1.393 16 G CA 1.437 46.532 45.100 -0.008 0.000 1.080 16 G HN 2.017 nan 8.290 nan 0.000 0.566 17 S N -1.942 113.728 115.700 -0.050 0.000 2.543 17 S HA 0.685 5.155 4.470 -0.000 0.000 0.273 17 S C -0.936 173.593 174.600 -0.119 0.000 1.152 17 S CA -0.849 57.298 58.200 -0.088 0.000 0.910 17 S CB 2.552 65.706 63.200 -0.076 0.000 1.105 17 S HN 0.847 nan 8.310 nan 0.000 0.465 18 R N 0.875 121.265 120.500 -0.184 0.000 2.808 18 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 18 R C -1.848 174.293 176.300 -0.264 0.000 0.995 18 R CA -0.677 55.297 56.100 -0.209 0.000 0.917 18 R CB 1.852 32.003 30.300 -0.248 0.000 1.217 18 R HN 0.805 nan 8.270 nan 0.000 0.471 19 K N 3.588 123.858 120.400 -0.216 0.000 2.604 19 K HA 0.401 4.721 4.320 -0.000 0.000 0.247 19 K C -1.062 175.442 176.600 -0.160 0.000 0.956 19 K CA -0.507 55.660 56.287 -0.200 0.000 0.896 19 K CB 0.775 33.203 32.500 -0.119 0.000 1.131 19 K HN 0.439 nan 8.250 nan 0.000 0.440 20 L N 1.680 122.744 121.223 -0.265 0.000 2.439 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.259 20 L C 0.290 177.187 176.870 0.046 0.000 1.129 20 L CA -0.655 54.069 54.840 -0.193 0.000 0.803 20 L CB 1.534 43.292 42.059 -0.501 0.000 1.161 20 L HN 0.645 nan 8.230 nan 0.000 0.462 21 S N -0.323 115.493 115.700 0.192 0.000 2.607 21 S HA 0.580 5.050 4.470 -0.000 0.000 0.273 21 S C -1.636 173.074 174.600 0.184 0.000 1.148 21 S CA -0.532 57.769 58.200 0.168 0.000 0.833 21 S CB 1.892 65.123 63.200 0.051 0.000 1.130 21 S HN 0.768 nan 8.310 nan 0.000 0.470 22 c N 3.097 121.681 118.600 -0.027 0.000 2.599 22 c HA 0.824 5.394 4.570 -0.000 0.000 0.354 22 c C -0.323 173.660 174.090 -0.178 0.000 1.092 22 c CA -0.223 56.061 56.329 -0.074 0.000 1.280 22 c CB -0.285 42.115 42.510 -0.183 0.000 1.829 22 c HN 1.050 nan 8.230 nan 0.000 0.454 23 A N 4.793 127.535 122.820 -0.129 0.000 2.279 23 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 23 A C 0.450 177.959 177.584 -0.125 0.000 1.300 23 A CA 0.307 52.239 52.037 -0.176 0.000 0.925 23 A CB 0.327 19.252 19.000 -0.125 0.000 1.152 23 A HN 1.982 nan 8.150 nan 0.000 0.544 24 A N 2.879 125.578 122.820 -0.201 0.000 2.309 24 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 24 A C 0.492 177.977 177.584 -0.166 0.000 1.165 24 A CA 0.272 52.278 52.037 -0.052 0.000 0.821 24 A CB 0.305 19.333 19.000 0.047 0.000 1.102 24 A HN 2.036 nan 8.150 nan 0.000 0.500 25 S N 0.661 116.334 115.700 -0.045 0.000 2.607 25 S HA 0.670 5.140 4.470 -0.000 0.000 0.273 25 S C 0.468 175.096 174.600 0.046 0.000 1.148 25 S CA 0.306 58.464 58.200 -0.070 0.000 0.833 25 S CB 1.003 64.175 63.200 -0.047 0.000 1.130 25 S HN 2.610 nan 8.310 nan 0.000 0.470 26 G N 0.429 109.229 108.800 0.001 0.000 2.168 26 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.257 26 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.257 26 G C -0.186 174.786 174.900 0.120 0.000 0.997 26 G CA 1.006 46.128 45.100 0.037 0.000 0.708 26 G HN 2.047 nan 8.290 nan 0.000 0.520 27 F N -2.439 117.466 119.950 -0.075 0.000 2.686 27 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 27 F C -0.092 175.750 175.800 0.071 0.000 1.128 27 F CA -0.851 57.118 58.000 -0.052 0.000 0.946 27 F CB 0.640 39.510 39.000 -0.218 0.000 1.336 27 F HN -0.037 nan 8.300 nan 0.000 0.457 28 T N 4.722 119.370 114.554 0.156 0.000 3.474 28 T HA 0.069 4.419 4.350 -0.000 0.000 0.270 28 T C 0.910 175.643 174.700 0.056 0.000 1.079 28 T CA 0.105 62.260 62.100 0.092 0.000 1.110 28 T CB -0.912 68.077 68.868 0.202 0.000 1.087 28 T HN 0.587 nan 8.240 nan 0.000 0.784 29 F N 3.751 123.385 119.950 -0.526 0.000 2.184 29 F HA -0.372 4.155 4.527 -0.000 0.000 0.292 29 F C 2.439 178.288 175.800 0.080 0.000 1.154 29 F CA 2.632 60.351 58.000 -0.469 0.000 1.288 29 F CB -1.110 37.687 39.000 -0.337 0.000 0.915 29 F HN 0.512 nan 8.300 nan 0.000 0.540 30 S N -0.936 114.699 115.700 -0.109 0.000 2.693 30 S HA -0.093 4.377 4.470 -0.000 0.000 0.243 30 S C 1.527 176.046 174.600 -0.135 0.000 0.973 30 S CA 1.075 59.179 58.200 -0.161 0.000 0.969 30 S CB -0.690 62.520 63.200 0.015 0.000 0.771 30 S HN 0.413 nan 8.310 nan 0.000 0.542 31 S N -0.037 115.580 115.700 -0.139 0.000 2.524 31 S HA 0.424 4.894 4.470 -0.000 0.000 0.215 31 S C -0.334 173.770 174.600 -0.827 0.000 0.986 31 S CA -0.463 57.462 58.200 -0.459 0.000 0.911 31 S CB 0.015 62.908 63.200 -0.512 0.000 0.805 31 S HN 0.583 nan 8.310 nan 0.000 0.501 32 F N 1.178 121.136 119.950 0.013 0.000 2.508 32 F HA 0.634 5.161 4.527 0.000 0.000 0.325 32 F C 0.867 176.634 175.800 -0.055 0.000 1.090 32 F CA -1.240 56.789 58.000 0.048 0.000 0.945 32 F CB 0.822 39.911 39.000 0.148 0.000 1.156 32 F HN -0.040 nan 8.300 nan 0.000 0.463 33 G N 3.020 111.988 108.800 0.280 0.000 2.444 33 G HA2 0.534 4.494 3.960 -0.000 0.000 0.268 33 G HA3 0.534 4.494 3.960 -0.000 0.000 0.268 33 G C -0.577 174.413 174.900 0.150 0.000 1.203 33 G CA -0.621 44.542 45.100 0.105 0.000 0.835 33 G HN 0.395 nan 8.290 nan 0.000 0.543 34 M N 0.504 120.040 119.600 -0.107 0.000 2.662 34 M HA 0.452 4.932 4.480 -0.000 0.000 0.310 34 M C -0.951 175.269 176.300 -0.134 0.000 1.204 34 M CA -0.611 54.661 55.300 -0.047 0.000 0.891 34 M CB 2.383 34.957 32.600 -0.044 0.000 1.732 34 M HN 0.652 nan 8.290 nan 0.000 0.467 35 H N -1.277 117.809 119.070 0.028 0.000 2.865 35 H HA 0.521 5.077 4.556 -0.000 0.000 0.372 35 H C -1.753 173.510 175.328 -0.108 0.000 1.173 35 H CA -0.220 55.889 56.048 0.101 0.000 1.147 35 H CB 2.023 31.876 29.762 0.152 0.000 1.805 35 H HN 0.592 nan 8.280 nan 0.000 0.553 36 W N 1.657 123.109 121.300 0.254 0.000 2.632 36 W HA 0.630 5.290 4.660 -0.000 0.000 0.328 36 W C -1.136 175.496 176.519 0.188 0.000 1.044 36 W CA -0.570 56.894 57.345 0.198 0.000 1.225 36 W CB 1.783 31.341 29.460 0.165 0.000 1.396 36 W HN 0.194 nan 8.180 nan 0.000 0.499 37 V N 4.316 124.538 119.914 0.514 0.000 2.655 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 37 V C -0.599 175.751 176.094 0.428 0.000 1.082 37 V CA -1.136 61.425 62.300 0.434 0.000 0.899 37 V CB 1.574 33.660 31.823 0.439 0.000 1.014 37 V HN 0.580 nan 8.190 nan 0.000 0.429 38 R N 2.991 123.620 120.500 0.215 0.000 2.828 38 R HA 0.881 5.221 4.340 -0.000 0.000 0.264 38 R C -0.639 175.669 176.300 0.013 0.000 1.022 38 R CA -0.903 55.133 56.100 -0.105 0.000 1.021 38 R CB 1.146 30.977 30.300 -0.782 0.000 1.163 38 R HN 0.662 nan 8.270 nan 0.000 0.494 39 Q N 0.724 120.479 119.800 -0.074 0.000 2.263 39 Q HA 0.646 4.986 4.340 -0.000 0.000 0.266 39 Q C -1.539 174.440 176.000 -0.035 0.000 1.002 39 Q CA -0.719 55.100 55.803 0.026 0.000 0.790 39 Q CB 2.081 30.918 28.738 0.166 0.000 1.272 39 Q HN 0.873 nan 8.270 nan 0.000 0.435 40 A N 4.232 127.047 122.820 -0.009 0.000 2.257 40 A HA 0.550 4.870 4.320 -0.000 0.000 0.289 40 A C -1.893 175.704 177.584 0.021 0.000 1.095 40 A CA -1.404 50.632 52.037 -0.001 0.000 0.836 40 A CB 0.003 19.011 19.000 0.013 0.000 1.111 40 A HN 0.818 nan 8.150 nan 0.000 0.497 41 P HA -0.067 nan 4.420 nan 0.000 0.222 41 P C -0.096 177.228 177.300 0.041 0.000 1.142 41 P CA 1.746 64.869 63.100 0.038 0.000 0.788 41 P CB 0.267 31.997 31.700 0.050 0.000 0.767 42 E N -1.119 119.104 120.200 0.039 0.000 2.349 42 E HA 0.505 4.855 4.350 -0.000 0.000 0.290 42 E C -0.667 175.955 176.600 0.037 0.000 0.901 42 E CA -0.774 55.649 56.400 0.037 0.000 0.800 42 E CB 0.806 30.527 29.700 0.036 0.000 1.303 42 E HN -0.212 nan 8.360 nan 0.000 0.397 43 K N 1.634 122.056 120.400 0.036 0.000 8.028 43 K HA 0.300 4.620 4.320 -0.000 0.000 0.963 43 K C -1.205 175.419 176.600 0.040 0.000 0.883 43 K CA -0.139 56.171 56.287 0.039 0.000 0.976 43 K CB -0.789 31.738 32.500 0.046 0.000 1.878 43 K HN 0.622 nan 8.250 nan 0.000 0.915 44 G N 0.654 109.481 108.800 0.046 0.000 2.644 44 G HA2 0.644 4.604 3.960 -0.000 0.000 0.307 44 G HA3 0.644 4.604 3.960 -0.000 0.000 0.307 44 G C -0.539 174.411 174.900 0.084 0.000 1.250 44 G CA -1.018 44.112 45.100 0.050 0.000 0.996 44 G HN 0.441 nan 8.290 nan 0.000 0.489 45 L N -0.179 121.106 121.223 0.103 0.000 2.529 45 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 45 L C 0.504 177.477 176.870 0.173 0.000 1.241 45 L CA 0.365 55.310 54.840 0.176 0.000 0.857 45 L CB 0.309 42.491 42.059 0.206 0.000 1.113 45 L HN 0.562 nan 8.230 nan 0.000 0.504 46 E N 1.834 122.157 120.200 0.205 0.000 2.260 46 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 46 E C -1.513 175.263 176.600 0.292 0.000 0.887 46 E CA -0.780 55.746 56.400 0.209 0.000 0.777 46 E CB 1.230 31.011 29.700 0.135 0.000 1.205 46 E HN 0.502 nan 8.360 nan 0.000 0.414 47 W N 5.682 127.058 121.300 0.127 0.000 2.218 47 W HA 0.288 4.948 4.660 -0.000 0.000 0.326 47 W C -0.416 176.218 176.519 0.193 0.000 1.276 47 W CA -0.110 57.327 57.345 0.153 0.000 1.210 47 W CB 1.093 30.599 29.460 0.077 0.000 1.143 47 W HN 0.371 nan 8.180 nan 0.000 0.563 48 V N 3.965 123.535 119.914 -0.574 0.000 3.013 48 V HA 0.501 4.621 4.120 -0.000 0.000 0.238 48 V C 0.659 176.271 176.094 -0.803 0.000 1.161 48 V CA 0.622 62.623 62.300 -0.498 0.000 1.170 48 V CB -0.602 31.272 31.823 0.085 0.000 0.917 48 V HN 0.767 nan 8.190 nan 0.000 0.478 49 A N -0.911 121.380 122.820 -0.882 0.000 2.608 49 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 49 A C -2.290 175.318 177.584 0.040 0.000 1.066 49 A CA -0.351 51.395 52.037 -0.484 0.000 0.676 49 A CB 1.564 20.503 19.000 -0.102 0.000 1.277 49 A HN 0.223 nan 8.150 nan 0.000 0.413 50 Y N 0.211 120.534 120.300 0.039 0.000 2.492 50 Y HA 0.776 5.326 4.550 -0.000 0.000 0.346 50 Y C -1.411 174.463 175.900 -0.044 0.000 0.997 50 Y CA -1.358 56.739 58.100 -0.006 0.000 1.025 50 Y CB 1.642 40.147 38.460 0.075 0.000 1.263 50 Y HN 0.666 nan 8.280 nan 0.000 0.454 51 I N 4.353 124.436 120.570 -0.812 0.000 2.534 51 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 51 I C -0.225 175.318 176.117 -0.956 0.000 1.077 51 I CA -0.924 60.026 61.300 -0.584 0.000 1.051 51 I CB 2.105 39.977 38.000 -0.214 0.000 1.234 51 I HN 0.610 nan 8.210 nan 0.000 0.425 52 S N 2.730 118.021 115.700 -0.682 0.000 2.596 52 S HA 0.144 4.614 4.470 -0.000 0.000 0.260 52 S C 1.265 175.712 174.600 -0.255 0.000 1.336 52 S CA -0.452 57.498 58.200 -0.417 0.000 0.993 52 S CB 1.156 64.297 63.200 -0.098 0.000 0.923 52 S HN 0.655 nan 8.310 nan 0.000 0.567 53 S N 1.056 116.666 115.700 -0.149 0.000 2.400 53 S HA -0.091 4.379 4.470 -0.000 0.000 0.234 53 S C 1.598 176.131 174.600 -0.112 0.000 1.049 53 S CA 1.640 59.756 58.200 -0.140 0.000 1.039 53 S CB -0.864 62.270 63.200 -0.110 0.000 0.856 53 S HN 0.999 nan 8.310 nan 0.000 0.465 54 G N -1.012 107.744 108.800 -0.073 0.000 3.690 54 G HA2 0.411 4.371 3.960 -0.000 0.000 0.283 54 G HA3 0.411 4.371 3.960 -0.000 0.000 0.283 54 G C 0.415 175.300 174.900 -0.025 0.000 1.057 54 G CA 0.427 45.505 45.100 -0.036 0.000 0.821 54 G HN 0.413 nan 8.290 nan 0.000 0.526 55 S N -0.683 114.989 115.700 -0.046 0.000 2.981 55 S HA -0.294 4.176 4.470 -0.000 0.000 0.274 55 S C 1.964 176.549 174.600 -0.025 0.000 1.297 55 S CA 1.164 59.347 58.200 -0.029 0.000 1.266 55 S CB -1.729 61.481 63.200 0.018 0.000 1.542 55 S HN 0.436 nan 8.310 nan 0.000 0.674 56 S N 0.761 116.445 115.700 -0.027 0.000 2.368 56 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 56 S C 0.965 175.552 174.600 -0.021 0.000 1.029 56 S CA 1.397 59.589 58.200 -0.014 0.000 0.988 56 S CB -0.005 63.192 63.200 -0.005 0.000 0.838 56 S HN 0.750 nan 8.310 nan 0.000 0.462 57 T N 2.732 117.267 114.554 -0.031 0.000 2.792 57 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 57 T C -1.126 173.537 174.700 -0.063 0.000 0.990 57 T CA -0.509 61.574 62.100 -0.027 0.000 0.960 57 T CB 1.514 70.423 68.868 0.069 0.000 0.939 57 T HN -0.131 nan 8.240 nan 0.000 0.439 58 L N 3.453 124.611 121.223 -0.108 0.000 2.370 58 L HA 0.597 4.937 4.340 -0.000 0.000 0.266 58 L C -0.133 176.608 176.870 -0.215 0.000 1.002 58 L CA -0.712 54.056 54.840 -0.120 0.000 0.818 58 L CB 1.702 43.701 42.059 -0.100 0.000 1.325 58 L HN 0.686 nan 8.230 nan 0.000 0.418 59 H N 1.277 120.319 119.070 -0.046 0.000 2.930 59 H HA 0.495 5.051 4.556 -0.000 0.000 0.371 59 H C -1.541 173.627 175.328 -0.267 0.000 1.169 59 H CA -0.466 55.621 56.048 0.065 0.000 1.157 59 H CB 2.340 32.276 29.762 0.290 0.000 1.789 59 H HN 0.381 nan 8.280 nan 0.000 0.547 60 Y N -0.010 120.514 120.300 0.375 0.000 2.485 60 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 60 Y C 0.255 176.268 175.900 0.189 0.000 0.998 60 Y CA -0.826 57.322 58.100 0.080 0.000 1.059 60 Y CB 1.866 40.343 38.460 0.027 0.000 1.234 60 Y HN 0.724 nan 8.280 nan 0.000 0.461 61 A N 1.487 124.356 122.820 0.083 0.000 2.340 61 A HA 0.247 4.567 4.320 -0.000 0.000 0.268 61 A C 0.512 178.183 177.584 0.144 0.000 1.100 61 A CA -0.327 51.841 52.037 0.219 0.000 0.803 61 A CB 0.105 19.130 19.000 0.042 0.000 1.043 61 A HN 0.969 nan 8.150 nan 0.000 0.488 62 D N 0.580 121.064 120.400 0.140 0.000 2.149 62 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 62 D C 1.793 178.091 176.300 -0.003 0.000 1.001 62 D CA 2.271 56.315 54.000 0.072 0.000 0.849 62 D CB -0.007 40.836 40.800 0.071 0.000 0.939 62 D HN 0.636 nan 8.370 nan 0.000 0.449 63 T N -0.931 113.607 114.554 -0.026 0.000 2.788 63 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 63 T C 1.513 176.092 174.700 -0.202 0.000 1.044 63 T CA 0.773 62.824 62.100 -0.083 0.000 1.139 63 T CB -0.072 68.761 68.868 -0.059 0.000 0.867 63 T HN -0.031 nan 8.240 nan 0.000 0.454 64 V N 1.297 121.032 119.914 -0.298 0.000 3.528 64 V HA 0.259 4.379 4.120 -0.000 0.000 0.294 64 V C 0.468 176.287 176.094 -0.459 0.000 1.404 64 V CA -0.189 61.753 62.300 -0.597 0.000 1.065 64 V CB 0.033 31.433 31.823 -0.704 0.000 0.904 64 V HN 0.492 nan 8.190 nan 0.000 0.435 65 K N 0.207 120.439 120.400 -0.281 0.000 2.211 65 K HA 0.619 4.939 4.320 -0.000 0.000 0.275 65 K C 0.712 177.168 176.600 -0.239 0.000 1.024 65 K CA 0.358 56.440 56.287 -0.341 0.000 0.887 65 K CB 1.367 33.757 32.500 -0.185 0.000 1.084 65 K HN 0.136 nan 8.250 nan 0.000 0.463 66 G N 3.346 111.977 108.800 -0.282 0.000 2.284 66 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 66 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 66 G C 0.912 175.739 174.900 -0.122 0.000 0.998 66 G CA 0.027 45.028 45.100 -0.164 0.000 0.651 66 G HN 0.638 nan 8.290 nan 0.000 0.489 67 R N -1.066 119.363 120.500 -0.118 0.000 2.164 67 R HA 0.452 4.792 4.340 -0.000 0.000 0.198 67 R C 0.212 176.625 176.300 0.188 0.000 1.028 67 R CA 0.412 56.518 56.100 0.010 0.000 1.083 67 R CB 0.243 30.551 30.300 0.013 0.000 1.026 67 R HN 0.218 nan 8.270 nan 0.000 0.514 68 F N 0.621 120.436 119.950 -0.224 0.000 2.450 68 F HA 0.450 4.977 4.527 -0.000 0.000 0.332 68 F C 0.013 175.683 175.800 -0.218 0.000 1.093 68 F CA -1.363 56.528 58.000 -0.182 0.000 1.003 68 F CB 1.945 40.884 39.000 -0.102 0.000 1.151 68 F HN -0.277 nan 8.300 nan 0.000 0.474 69 T N 4.457 119.079 114.554 0.114 0.000 2.847 69 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 69 T C -0.318 174.501 174.700 0.198 0.000 0.998 69 T CA -0.367 61.822 62.100 0.147 0.000 0.967 69 T CB 1.222 70.109 68.868 0.032 0.000 0.954 69 T HN 0.505 nan 8.240 nan 0.000 0.441 70 I N 3.506 124.277 120.570 0.335 0.000 2.612 70 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 70 I C 0.223 176.472 176.117 0.220 0.000 1.011 70 I CA 0.221 61.671 61.300 0.250 0.000 1.326 70 I CB 0.827 38.977 38.000 0.249 0.000 1.427 70 I HN 0.776 nan 8.210 nan 0.000 0.537 71 S N 6.187 122.061 115.700 0.290 0.000 2.688 71 S HA 0.823 5.293 4.470 -0.000 0.000 0.275 71 S C -0.976 173.919 174.600 0.493 0.000 1.175 71 S CA -0.955 57.416 58.200 0.284 0.000 0.818 71 S CB 2.051 65.327 63.200 0.127 0.000 1.157 71 S HN 0.964 nan 8.310 nan 0.000 0.482 72 R N -0.186 120.596 120.500 0.470 0.000 2.644 72 R HA 0.600 4.940 4.340 -0.000 0.000 0.257 72 R C -2.578 174.000 176.300 0.463 0.000 1.082 72 R CA -0.534 55.881 56.100 0.525 0.000 0.927 72 R CB 0.888 31.434 30.300 0.411 0.000 1.258 72 R HN 0.640 nan 8.270 nan 0.000 0.459 73 D N 1.578 122.244 120.400 0.443 0.000 2.432 73 D HA 0.308 4.948 4.640 -0.000 0.000 0.265 73 D C -0.132 176.262 176.300 0.157 0.000 1.160 73 D CA -0.594 53.574 54.000 0.280 0.000 0.911 73 D CB 0.919 41.907 40.800 0.313 0.000 1.052 73 D HN 0.559 nan 8.370 nan 0.000 0.508 74 N N 3.207 122.082 118.700 0.291 0.000 2.043 74 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 74 N C -1.060 174.538 175.510 0.146 0.000 1.037 74 N CA 1.124 54.401 53.050 0.378 0.000 0.851 74 N CB -0.976 37.672 38.487 0.268 0.000 1.027 74 N HN 0.429 nan 8.380 nan 0.000 0.422 75 P HA -0.160 nan 4.420 nan 0.000 0.216 75 P C 0.093 177.385 177.300 -0.014 0.000 1.167 75 P CA 2.065 65.187 63.100 0.037 0.000 0.914 75 P CB -0.093 31.628 31.700 0.037 0.000 0.793 76 K N -0.524 119.851 120.400 -0.042 0.000 2.969 76 K HA 0.166 4.486 4.320 -0.000 0.000 0.222 76 K C -0.161 176.293 176.600 -0.243 0.000 1.172 76 K CA -0.400 55.827 56.287 -0.099 0.000 1.192 76 K CB -0.731 31.735 32.500 -0.056 0.000 1.111 76 K HN -0.059 nan 8.250 nan 0.000 0.457 77 N N 2.387 120.871 118.700 -0.361 0.000 2.759 77 N HA -0.193 4.547 4.740 -0.000 0.000 0.277 77 N C -0.567 174.211 175.510 -1.220 0.000 0.982 77 N CA 1.648 54.142 53.050 -0.927 0.000 0.833 77 N CB -0.987 37.112 38.487 -0.647 0.000 0.927 77 N HN 0.642 nan 8.380 nan 0.000 0.573 78 T N -2.651 111.285 114.554 -1.031 0.000 2.909 78 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 78 T C -0.412 173.848 174.700 -0.733 0.000 1.073 78 T CA -1.136 60.460 62.100 -0.839 0.000 0.999 78 T CB 2.235 70.727 68.868 -0.628 0.000 1.098 78 T HN 0.167 nan 8.240 nan 0.000 0.477 79 L N 2.270 123.215 121.223 -0.463 0.000 2.358 79 L HA 0.978 5.318 4.340 -0.000 0.000 0.268 79 L C -1.746 174.988 176.870 -0.226 0.000 1.032 79 L CA -0.727 54.068 54.840 -0.076 0.000 0.805 79 L CB 0.898 43.049 42.059 0.153 0.000 1.253 79 L HN 0.810 nan 8.230 nan 0.000 0.452 80 F N 2.628 122.863 119.950 0.476 0.000 2.643 80 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 80 F C -1.065 174.818 175.800 0.139 0.000 1.096 80 F CA -0.749 57.446 58.000 0.324 0.000 0.953 80 F CB 1.817 40.879 39.000 0.102 0.000 1.345 80 F HN 0.463 nan 8.300 nan 0.000 0.468 81 L N 2.084 123.244 121.223 -0.105 0.000 2.541 81 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 81 L C -1.438 175.159 176.870 -0.456 0.000 0.966 81 L CA -0.242 54.267 54.840 -0.551 0.000 0.871 81 L CB 1.605 42.792 42.059 -1.454 0.000 1.232 81 L HN 0.481 nan 8.230 nan 0.000 0.408 82 Q N 5.655 125.274 119.800 -0.302 0.000 2.377 82 Q HA 0.473 4.813 4.340 -0.000 0.000 0.249 82 Q C -0.968 174.774 176.000 -0.429 0.000 1.005 82 Q CA -0.003 55.626 55.803 -0.290 0.000 0.912 82 Q CB 1.311 29.948 28.738 -0.168 0.000 1.223 82 Q HN 0.716 nan 8.270 nan 0.000 0.459 83 M N 1.392 120.622 119.600 -0.617 0.000 2.367 83 M HA 0.398 4.878 4.480 -0.000 0.000 0.339 83 M C 0.403 176.533 176.300 -0.284 0.000 1.177 83 M CA -0.497 54.290 55.300 -0.854 0.000 1.068 83 M CB 1.616 33.413 32.600 -1.337 0.000 1.602 83 M HN 0.429 nan 8.290 nan 0.000 0.457 84 T N -2.444 112.094 114.554 -0.027 0.000 4.076 84 T HA 0.432 4.782 4.350 -0.000 0.000 0.222 84 T C -0.192 174.533 174.700 0.041 0.000 1.008 84 T CA -0.550 61.546 62.100 -0.007 0.000 1.486 84 T CB -0.174 68.678 68.868 -0.027 0.000 0.828 84 T HN 0.649 nan 8.240 nan 0.000 0.625 85 S N 0.807 116.547 115.700 0.065 0.000 3.844 85 S HA 0.170 4.640 4.470 -0.000 0.000 0.115 85 S C 0.038 174.680 174.600 0.069 0.000 0.843 85 S CA -0.693 57.538 58.200 0.051 0.000 0.892 85 S CB -0.291 62.935 63.200 0.043 0.000 1.080 85 S HN 0.670 nan 8.310 nan 0.000 0.700 86 L N 2.340 123.602 121.223 0.066 0.000 2.747 86 L HA 0.006 4.346 4.340 -0.000 0.000 0.286 86 L C 0.813 177.725 176.870 0.071 0.000 1.216 86 L CA 0.591 55.480 54.840 0.081 0.000 0.930 86 L CB 0.015 42.097 42.059 0.038 0.000 1.216 86 L HN 0.142 nan 8.230 nan 0.000 0.486 87 R N 1.444 121.997 120.500 0.089 0.000 2.828 87 R HA 0.345 4.685 4.340 -0.000 0.000 0.264 87 R C 0.998 177.346 176.300 0.080 0.000 1.022 87 R CA -0.573 55.569 56.100 0.070 0.000 1.021 87 R CB 1.719 32.052 30.300 0.055 0.000 1.163 87 R HN 0.597 nan 8.270 nan 0.000 0.494 88 S N 1.241 116.983 115.700 0.070 0.000 2.400 88 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 88 S C 0.878 175.529 174.600 0.085 0.000 1.025 88 S CA 1.616 59.863 58.200 0.079 0.000 0.993 88 S CB -0.053 63.189 63.200 0.071 0.000 0.808 88 S HN 0.555 nan 8.310 nan 0.000 0.478 89 E N 1.292 121.537 120.200 0.076 0.000 2.516 89 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 89 E C 0.661 177.323 176.600 0.103 0.000 1.069 89 E CA 0.383 56.828 56.400 0.075 0.000 0.876 89 E CB -0.151 29.583 29.700 0.056 0.000 0.843 89 E HN 0.432 nan 8.360 nan 0.000 0.530 90 D N 0.187 120.674 120.400 0.144 0.000 2.340 90 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 90 D C -0.085 176.378 176.300 0.271 0.000 1.039 90 D CA 0.360 54.509 54.000 0.249 0.000 0.866 90 D CB 0.200 41.186 40.800 0.310 0.000 0.913 90 D HN 0.007 nan 8.370 nan 0.000 0.523 91 T N 1.149 115.802 114.554 0.166 0.000 2.754 91 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 91 T C 0.496 175.238 174.700 0.070 0.000 0.923 91 T CA 0.015 62.195 62.100 0.133 0.000 1.164 91 T CB 0.838 69.767 68.868 0.101 0.000 0.873 91 T HN 0.161 nan 8.240 nan 0.000 0.537 92 G N 2.766 111.591 108.800 0.041 0.000 2.548 92 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 92 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 92 G C -1.637 173.175 174.900 -0.146 0.000 1.349 92 G CA -0.974 44.040 45.100 -0.143 0.000 0.792 92 G HN 0.576 nan 8.290 nan 0.000 0.481 93 M N 0.862 120.310 119.600 -0.253 0.000 2.088 93 M HA 0.686 5.166 4.480 -0.000 0.000 0.346 93 M C -1.783 174.250 176.300 -0.445 0.000 1.111 93 M CA -0.732 54.408 55.300 -0.266 0.000 1.017 93 M CB 0.452 32.889 32.600 -0.273 0.000 1.568 93 M HN 0.385 nan 8.290 nan 0.000 0.445 94 Y N 4.736 124.923 120.300 -0.189 0.000 2.360 94 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 94 Y C -1.114 174.777 175.900 -0.015 0.000 1.039 94 Y CA -0.161 57.954 58.100 0.025 0.000 1.109 94 Y CB 1.090 39.657 38.460 0.178 0.000 1.201 94 Y HN 0.596 nan 8.280 nan 0.000 0.458 95 Y N 0.485 121.091 120.300 0.509 0.000 2.605 95 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 95 Y C -0.419 175.551 175.900 0.116 0.000 1.036 95 Y CA -1.704 56.590 58.100 0.323 0.000 1.065 95 Y CB 1.470 40.146 38.460 0.359 0.000 1.288 95 Y HN 0.672 nan 8.280 nan 0.000 0.481 96 c N 0.519 119.100 118.600 -0.032 0.000 2.345 96 c HA 1.012 5.582 4.570 -0.000 0.000 0.323 96 c C -0.215 173.726 174.090 -0.248 0.000 1.276 96 c CA -0.679 55.352 56.329 -0.497 0.000 1.543 96 c CB -0.082 41.870 42.510 -0.931 0.000 2.211 96 c HN 1.004 nan 8.230 nan 0.000 0.493 97 A N 3.748 126.376 122.820 -0.320 0.000 2.413 97 A HA 0.879 5.199 4.320 -0.000 0.000 0.307 97 A C -0.549 176.922 177.584 -0.188 0.000 1.087 97 A CA -0.746 50.977 52.037 -0.523 0.000 0.750 97 A CB 1.180 19.391 19.000 -1.315 0.000 1.296 97 A HN 1.027 nan 8.150 nan 0.000 0.423 98 R N 1.442 121.844 120.500 -0.164 0.000 2.349 98 R HA 0.206 4.546 4.340 -0.000 0.000 0.299 98 R C 0.481 176.900 176.300 0.199 0.000 1.027 98 R CA -0.570 55.525 56.100 -0.009 0.000 0.958 98 R CB 0.634 30.782 30.300 -0.254 0.000 1.047 98 R HN 0.967 nan 8.270 nan 0.000 0.468 99 W N 4.546 125.951 121.300 0.176 0.000 2.264 99 W HA 0.044 4.704 4.660 -0.000 0.000 0.315 99 W C 0.157 176.786 176.519 0.183 0.000 1.125 99 W CA 1.463 58.948 57.345 0.232 0.000 1.193 99 W CB 0.030 29.656 29.460 0.277 0.000 1.205 99 W HN 0.721 nan 8.180 nan 0.000 0.455 100 G N 0.482 109.484 108.800 0.337 0.000 2.335 100 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.592 100 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.592 100 G C -1.733 173.342 174.900 0.291 0.000 1.442 100 G CA -0.796 44.432 45.100 0.215 0.000 0.976 100 G HN 0.376 nan 8.290 nan 0.000 0.652 101 N N -0.581 118.375 118.700 0.427 0.000 2.417 101 N HA 0.462 5.202 4.740 -0.000 0.000 0.300 101 N C -0.397 175.307 175.510 0.322 0.000 1.102 101 N CA -0.706 52.598 53.050 0.423 0.000 0.886 101 N CB 1.751 40.441 38.487 0.338 0.000 1.203 101 N HN 0.585 nan 8.380 nan 0.000 0.496 102 Y N 3.151 123.493 120.300 0.070 0.000 2.987 102 Y HA -0.070 4.480 4.550 -0.000 0.000 0.339 102 Y C -1.024 174.657 175.900 -0.364 0.000 1.272 102 Y CA -0.468 57.349 58.100 -0.471 0.000 1.562 102 Y CB 0.642 38.792 38.460 -0.516 0.000 1.253 102 Y HN 0.552 nan 8.280 nan 0.000 0.604 103 P HA -0.148 nan 4.420 nan 0.000 0.222 103 P C -0.569 176.042 177.300 -1.149 0.000 1.153 103 P CA 0.968 63.024 63.100 -1.739 0.000 0.798 103 P CB -0.088 30.791 31.700 -1.368 0.000 0.796 104 Y N 0.373 120.405 120.300 -0.445 0.000 2.783 104 Y HA 0.019 4.569 4.550 -0.000 0.000 0.359 104 Y C 0.444 176.197 175.900 -0.245 0.000 1.220 104 Y CA -0.034 57.883 58.100 -0.304 0.000 1.649 104 Y CB -1.231 37.102 38.460 -0.211 0.000 1.273 104 Y HN -0.016 nan 8.280 nan 0.000 0.506 105 Y N 2.054 122.045 120.300 -0.514 0.000 2.602 105 Y HA 0.683 5.233 4.550 -0.000 0.000 0.373 105 Y C 0.202 175.433 175.900 -1.115 0.000 0.960 105 Y CA -1.559 55.991 58.100 -0.918 0.000 1.281 105 Y CB 0.250 38.537 38.460 -0.289 0.000 1.308 105 Y HN 0.603 nan 8.280 nan 0.000 0.595 106 A N 0.319 122.529 122.820 -1.015 0.000 2.587 106 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 106 A C -0.676 176.774 177.584 -0.223 0.000 1.087 106 A CA -0.942 50.837 52.037 -0.429 0.000 0.692 106 A CB 1.127 20.048 19.000 -0.132 0.000 1.291 106 A HN 0.317 nan 8.150 nan 0.000 0.407 107 M N 2.619 122.288 119.600 0.115 0.000 3.070 107 M HA 0.026 4.506 4.480 -0.000 0.000 0.275 107 M C 1.081 177.351 176.300 -0.051 0.000 1.510 107 M CA 0.071 55.382 55.300 0.018 0.000 1.608 107 M CB -0.546 31.962 32.600 -0.154 0.000 1.266 107 M HN 0.921 nan 8.290 nan 0.000 0.514 108 D N 1.828 122.142 120.400 -0.144 0.000 2.269 108 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 108 D C -0.408 175.586 176.300 -0.511 0.000 1.007 108 D CA 1.979 55.805 54.000 -0.291 0.000 0.855 108 D CB 0.241 40.927 40.800 -0.191 0.000 0.979 108 D HN 0.383 nan 8.370 nan 0.000 0.452 109 Y N -2.175 117.964 120.300 -0.268 0.000 2.462 109 Y HA 0.362 4.912 4.550 -0.000 0.000 0.346 109 Y C -0.635 175.054 175.900 -0.352 0.000 0.976 109 Y CA -0.979 56.989 58.100 -0.220 0.000 1.044 109 Y CB 1.570 39.821 38.460 -0.348 0.000 1.230 109 Y HN -0.081 nan 8.280 nan 0.000 0.455 110 W N 0.757 122.065 121.300 0.014 0.000 2.844 110 W HA 0.690 5.350 4.660 0.000 0.000 0.340 110 W C 0.308 176.841 176.519 0.023 0.000 1.093 110 W CA -0.973 56.351 57.345 -0.035 0.000 1.212 110 W CB 1.554 30.907 29.460 -0.179 0.000 1.422 110 W HN 0.685 nan 8.180 nan 0.000 0.515 111 G N 0.429 109.390 108.800 0.269 0.000 2.510 111 G HA2 0.171 4.131 3.960 -0.000 0.000 0.280 111 G HA3 0.171 4.131 3.960 -0.000 0.000 0.280 111 G C 0.297 175.419 174.900 0.368 0.000 1.386 111 G CA -0.285 44.966 45.100 0.252 0.000 1.047 111 G HN 0.469 nan 8.290 nan 0.000 0.527 112 Q N -0.622 119.378 119.800 0.334 0.000 2.376 112 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 112 Q C 1.176 177.435 176.000 0.432 0.000 0.921 112 Q CA 0.859 56.859 55.803 0.328 0.000 0.911 112 Q CB 0.592 29.436 28.738 0.176 0.000 1.032 112 Q HN 1.062 nan 8.270 nan 0.000 0.510 113 G N 0.766 109.779 108.800 0.355 0.000 2.690 113 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 113 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 113 G C -0.811 174.101 174.900 0.020 0.000 1.277 113 G CA -0.168 44.890 45.100 -0.070 0.000 0.799 113 G HN 0.057 nan 8.290 nan 0.000 0.613 114 T N -0.184 114.382 114.554 0.021 0.000 2.949 114 T HA 0.650 5.000 4.350 -0.000 0.000 0.300 114 T C 0.287 175.024 174.700 0.061 0.000 0.988 114 T CA 0.697 62.830 62.100 0.054 0.000 0.993 114 T CB 1.045 69.969 68.868 0.093 0.000 0.984 114 T HN 1.753 nan 8.240 nan 0.000 0.442 115 S N 3.562 119.270 115.700 0.013 0.000 2.584 115 S HA 0.717 5.187 4.470 -0.000 0.000 0.273 115 S C -0.484 174.143 174.600 0.045 0.000 1.311 115 S CA -0.382 57.835 58.200 0.029 0.000 1.034 115 S CB 0.572 63.755 63.200 -0.028 0.000 0.939 115 S HN 0.585 nan 8.310 nan 0.000 0.513 116 V N 3.806 123.787 119.914 0.111 0.000 2.638 116 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 116 V C -0.472 175.663 176.094 0.068 0.000 1.052 116 V CA -0.672 61.667 62.300 0.066 0.000 0.885 116 V CB 2.165 34.020 31.823 0.053 0.000 0.999 116 V HN 1.013 nan 8.190 nan 0.000 0.424 117 T N 3.761 118.326 114.554 0.019 0.000 2.824 117 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 117 T C -0.564 174.173 174.700 0.060 0.000 0.993 117 T CA -0.494 61.626 62.100 0.033 0.000 0.967 117 T CB 1.781 70.625 68.868 -0.040 0.000 0.960 117 T HN 0.328 nan 8.240 nan 0.000 0.441 118 V N 2.907 122.876 119.914 0.092 0.000 2.328 118 V HA 0.793 4.913 4.120 -0.000 0.000 0.278 118 V C 0.046 176.214 176.094 0.123 0.000 1.021 118 V CA -0.365 61.990 62.300 0.092 0.000 0.838 118 V CB 1.076 32.950 31.823 0.085 0.000 0.999 118 V HN 0.961 nan 8.190 nan 0.000 0.447 119 S N 2.734 118.517 115.700 0.139 0.000 2.567 119 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 119 S C 0.765 175.446 174.600 0.134 0.000 1.152 119 S CA -0.066 58.235 58.200 0.169 0.000 0.835 119 S CB 2.253 65.645 63.200 0.320 0.000 1.115 119 S HN 0.549 nan 8.310 nan 0.000 0.459 120 S N 1.506 117.259 115.700 0.088 0.000 2.414 120 S HA 0.238 4.708 4.470 -0.000 0.000 0.227 120 S C 1.115 175.737 174.600 0.036 0.000 1.022 120 S CA 0.673 58.902 58.200 0.048 0.000 0.958 120 S CB -0.510 62.700 63.200 0.015 0.000 0.797 120 S HN 1.070 nan 8.310 nan 0.000 0.493 121 A N 2.474 125.297 122.820 0.004 0.000 2.586 121 A HA 0.105 4.425 4.320 -0.000 0.000 0.231 121 A C 0.591 178.208 177.584 0.055 0.000 1.055 121 A CA 0.410 52.375 52.037 -0.120 0.000 0.756 121 A CB 0.147 18.783 19.000 -0.607 0.000 0.988 121 A HN 0.137 nan 8.150 nan 0.000 0.509 122 K N 0.507 120.908 120.400 0.002 0.000 2.154 122 K HA 0.282 4.602 4.320 -0.000 0.000 0.264 122 K C 0.497 177.239 176.600 0.238 0.000 1.008 122 K CA 0.120 56.468 56.287 0.101 0.000 0.937 122 K CB 1.203 33.733 32.500 0.050 0.000 1.002 122 K HN 0.853 nan 8.250 nan 0.000 0.469 123 T N 0.135 114.838 114.554 0.249 0.000 2.794 123 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 123 T C -0.427 174.427 174.700 0.256 0.000 0.949 123 T CA -0.219 62.078 62.100 0.329 0.000 1.101 123 T CB 0.242 69.259 68.868 0.248 0.000 0.905 123 T HN 0.361 nan 8.240 nan 0.000 0.516 124 T N 8.557 123.291 114.554 0.299 0.000 2.864 124 T HA 0.460 4.810 4.350 -0.000 0.000 0.310 124 T C -2.548 172.194 174.700 0.070 0.000 1.040 124 T CA -1.067 61.140 62.100 0.178 0.000 0.977 124 T CB 1.399 70.369 68.868 0.170 0.000 0.976 124 T HN 0.574 nan 8.240 nan 0.000 0.459 125 P HA 0.275 nan 4.420 nan 0.000 0.271 125 P C -2.691 174.526 177.300 -0.139 0.000 1.244 125 P CA -1.458 61.544 63.100 -0.163 0.000 0.793 125 P CB -0.184 31.498 31.700 -0.030 0.000 0.984 126 P HA 0.207 nan 4.420 nan 0.000 0.287 126 P C -0.881 176.330 177.300 -0.149 0.000 1.270 126 P CA -0.466 62.565 63.100 -0.116 0.000 0.844 126 P CB 0.980 32.561 31.700 -0.197 0.000 1.068 127 S N 0.607 116.190 115.700 -0.196 0.000 2.433 127 S HA 0.375 4.845 4.470 -0.000 0.000 0.310 127 S C -0.015 174.238 174.600 -0.578 0.000 1.097 127 S CA -0.577 57.380 58.200 -0.404 0.000 1.103 127 S CB 0.632 63.555 63.200 -0.462 0.000 0.992 127 S HN 0.200 nan 8.310 nan 0.000 0.469 128 V N 4.750 124.337 119.914 -0.544 0.000 2.398 128 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 128 V C -1.251 174.609 176.094 -0.389 0.000 1.026 128 V CA -0.611 61.470 62.300 -0.365 0.000 0.868 128 V CB 0.427 32.133 31.823 -0.197 0.000 0.982 128 V HN 0.749 nan 8.190 nan 0.000 0.443 129 Y N 5.765 126.084 120.300 0.032 0.000 2.361 129 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 129 Y C -2.211 173.726 175.900 0.061 0.000 0.965 129 Y CA -3.127 54.998 58.100 0.043 0.000 1.091 129 Y CB 2.289 40.777 38.460 0.047 0.000 1.182 129 Y HN 0.437 nan 8.280 nan 0.000 0.450 130 P HA 0.279 nan 4.420 nan 0.000 0.274 130 P C -0.892 176.509 177.300 0.169 0.000 1.237 130 P CA -0.208 63.001 63.100 0.181 0.000 0.793 130 P CB 1.688 33.473 31.700 0.142 0.000 0.977 131 L N 1.230 122.556 121.223 0.172 0.000 2.401 131 L HA 0.542 4.882 4.340 -0.000 0.000 0.263 131 L C 0.170 177.106 176.870 0.110 0.000 1.004 131 L CA -0.740 54.179 54.840 0.131 0.000 0.881 131 L CB 1.376 43.524 42.059 0.148 0.000 1.219 131 L HN 0.372 nan 8.230 nan 0.000 0.441 132 A N 4.360 127.229 122.820 0.081 0.000 2.317 132 A HA 0.766 5.086 4.320 -0.000 0.000 0.327 132 A C -1.571 176.039 177.584 0.044 0.000 1.178 132 A CA -1.178 50.898 52.037 0.065 0.000 0.817 132 A CB 0.886 19.923 19.000 0.062 0.000 1.189 132 A HN 0.528 nan 8.150 nan 0.000 0.489 133 P HA 0.013 nan 4.420 nan 0.000 0.217 133 P C 1.402 178.713 177.300 0.018 0.000 1.154 133 P CA 1.623 64.737 63.100 0.022 0.000 0.841 133 P CB 0.085 31.795 31.700 0.017 0.000 0.788 134 G N 0.027 108.839 108.800 0.021 0.000 3.111 134 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.230 134 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.230 134 G C 0.524 175.432 174.900 0.014 0.000 1.225 134 G CA 0.919 46.030 45.100 0.019 0.000 0.907 134 G HN 0.789 nan 8.290 nan 0.000 0.542 135 S N -0.614 115.092 115.700 0.011 0.000 2.417 135 S HA 0.721 5.191 4.470 -0.000 0.000 0.189 135 S C -0.500 174.104 174.600 0.006 0.000 1.005 135 S CA 0.877 59.082 58.200 0.008 0.000 1.116 135 S CB 0.191 63.396 63.200 0.008 0.000 1.343 135 S HN 2.229 nan 8.310 nan 0.000 0.406 136 A N 2.602 125.425 122.820 0.005 0.000 2.045 136 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 136 A C 0.023 177.609 177.584 0.003 0.000 1.052 136 A CA -0.105 51.934 52.037 0.004 0.000 0.961 136 A CB -0.316 18.686 19.000 0.003 0.000 1.350 136 A HN 1.781 nan 8.150 nan 0.000 0.352 137 A N 2.769 125.591 122.820 0.003 0.000 2.504 137 A HA 0.354 4.674 4.320 -0.000 0.000 0.280 137 A C 0.664 178.249 177.584 0.001 0.000 1.125 137 A CA 1.356 53.394 52.037 0.002 0.000 0.873 137 A CB -0.683 18.318 19.000 0.002 0.000 0.997 137 A HN 1.510 nan 8.150 nan 0.000 0.542 138 Q N 2.355 122.156 119.800 0.001 0.000 2.626 138 Q HA 0.563 4.903 4.340 -0.000 0.000 0.239 138 Q C -0.322 175.677 176.000 -0.001 0.000 1.101 138 Q CA 0.010 55.813 55.803 0.000 0.000 0.918 138 Q CB 0.873 29.612 28.738 0.001 0.000 1.151 138 Q HN 0.561 nan 8.270 nan 0.000 0.531 139 T N -0.547 114.006 114.554 -0.001 0.000 2.802 139 T HA 0.270 4.620 4.350 -0.000 0.000 0.311 139 T C -0.798 173.901 174.700 -0.002 0.000 1.405 139 T CA -0.459 61.640 62.100 -0.002 0.000 1.016 139 T CB 1.615 70.481 68.868 -0.002 0.000 1.352 139 T HN 0.544 nan 8.240 nan 0.000 0.498 140 N N 0.293 118.992 118.700 -0.002 0.000 2.460 140 N HA 0.179 4.919 4.740 -0.000 0.000 0.193 140 N C 0.719 176.228 175.510 -0.002 0.000 1.080 140 N CA 0.611 53.660 53.050 -0.002 0.000 0.869 140 N CB 0.879 39.365 38.487 -0.001 0.000 1.201 140 N HN 0.519 nan 8.380 nan 0.000 0.457 141 S N -0.879 114.819 115.700 -0.003 0.000 2.081 141 S HA 0.072 4.542 4.470 -0.000 0.000 0.143 141 S C -0.496 174.100 174.600 -0.006 0.000 0.663 141 S CA -0.431 57.767 58.200 -0.004 0.000 1.716 141 S CB -0.201 62.997 63.200 -0.004 0.000 1.038 141 S HN 0.414 nan 8.310 nan 0.000 0.444 142 M N 2.267 121.862 119.600 -0.008 0.000 2.209 142 M HA 0.787 5.267 4.480 -0.000 0.000 0.355 142 M C -0.389 175.904 176.300 -0.012 0.000 1.171 142 M CA -0.612 54.680 55.300 -0.012 0.000 1.069 142 M CB 1.038 33.631 32.600 -0.012 0.000 1.622 142 M HN -0.079 nan 8.290 nan 0.000 0.459 143 V N 1.145 121.049 119.914 -0.017 0.000 2.713 143 V HA 0.737 4.857 4.120 -0.000 0.000 0.307 143 V C 0.164 176.241 176.094 -0.029 0.000 1.052 143 V CA -0.558 61.733 62.300 -0.016 0.000 0.967 143 V CB 1.520 33.335 31.823 -0.013 0.000 1.019 143 V HN 0.955 nan 8.190 nan 0.000 0.459 144 T N 4.018 118.558 114.554 -0.023 0.000 2.890 144 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 144 T C -0.954 173.729 174.700 -0.030 0.000 0.993 144 T CA -0.502 61.576 62.100 -0.037 0.000 0.979 144 T CB 0.449 69.307 68.868 -0.015 0.000 0.967 144 T HN 0.574 nan 8.240 nan 0.000 0.441 145 L N 3.345 124.522 121.223 -0.077 0.000 2.332 145 L HA 1.104 5.444 4.340 -0.000 0.000 0.269 145 L C 0.669 177.495 176.870 -0.073 0.000 1.016 145 L CA -0.792 54.023 54.840 -0.042 0.000 0.809 145 L CB 1.374 43.419 42.059 -0.023 0.000 1.280 145 L HN 0.807 nan 8.230 nan 0.000 0.447 146 G N -1.464 107.411 108.800 0.124 0.000 2.782 146 G HA2 0.647 4.607 3.960 -0.000 0.000 0.304 146 G HA3 0.647 4.607 3.960 -0.000 0.000 0.304 146 G C -2.010 173.241 174.900 0.585 0.000 1.315 146 G CA -0.544 44.747 45.100 0.318 0.000 0.791 146 G HN 0.758 nan 8.290 nan 0.000 0.519 147 c N -0.794 118.105 118.600 0.499 0.000 2.985 147 c HA 0.656 5.225 4.570 -0.000 0.000 0.332 147 c C -0.711 173.526 174.090 0.245 0.000 1.164 147 c CA -0.510 55.999 56.329 0.300 0.000 1.347 147 c CB 0.888 43.463 42.510 0.109 0.000 1.764 147 c HN 0.760 nan 8.230 nan 0.000 0.489 148 L N 3.352 124.695 121.223 0.201 0.000 2.305 148 L HA 0.776 5.116 4.340 -0.000 0.000 0.284 148 L C -0.899 176.048 176.870 0.129 0.000 1.013 148 L CA -0.178 54.783 54.840 0.202 0.000 0.819 148 L CB 1.229 43.450 42.059 0.269 0.000 1.227 148 L HN 0.507 nan 8.230 nan 0.000 0.417 149 V N 5.174 125.165 119.914 0.127 0.000 2.327 149 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 149 V C -0.197 176.032 176.094 0.225 0.000 1.019 149 V CA -0.634 61.712 62.300 0.075 0.000 0.814 149 V CB 1.258 33.082 31.823 0.002 0.000 1.040 149 V HN 0.669 nan 8.190 nan 0.000 0.440 150 K N 2.661 123.166 120.400 0.175 0.000 2.166 150 K HA 0.723 5.043 4.320 -0.000 0.000 0.245 150 K C 1.094 177.800 176.600 0.177 0.000 0.967 150 K CA 0.381 56.788 56.287 0.200 0.000 0.863 150 K CB 1.690 34.318 32.500 0.213 0.000 1.107 150 K HN 0.714 nan 8.250 nan 0.000 0.436 151 G N 1.161 110.045 108.800 0.140 0.000 2.175 151 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 151 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 151 G C -0.329 174.649 174.900 0.129 0.000 0.979 151 G CA 1.237 46.396 45.100 0.099 0.000 0.663 151 G HN 0.694 nan 8.290 nan 0.000 0.533 152 Y N -1.362 118.976 120.300 0.064 0.000 2.374 152 Y HA 0.821 5.371 4.550 -0.000 0.000 0.322 152 Y C -0.344 175.771 175.900 0.359 0.000 1.275 152 Y CA -2.716 55.414 58.100 0.050 0.000 1.307 152 Y CB 1.092 39.435 38.460 -0.194 0.000 1.282 152 Y HN 0.696 nan 8.280 nan 0.000 0.509 153 F N 3.487 123.587 119.950 0.250 0.000 2.662 153 F HA 0.480 5.007 4.527 -0.000 0.000 0.319 153 F C -3.158 172.892 175.800 0.417 0.000 1.079 153 F CA -1.984 56.213 58.000 0.328 0.000 1.062 153 F CB 1.441 40.549 39.000 0.180 0.000 1.299 153 F HN 0.489 nan 8.300 nan 0.000 0.487 154 P HA 0.259 nan 4.420 nan 0.000 0.323 154 P C -1.094 176.147 177.300 -0.099 0.000 1.309 154 P CA -0.067 62.469 63.100 -0.940 0.000 0.739 154 P CB 1.176 32.361 31.700 -0.858 0.000 1.454 155 E N -0.183 119.841 120.200 -0.295 0.000 2.214 155 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 155 E C -1.936 174.576 176.600 -0.146 0.000 0.977 155 E CA -1.406 54.892 56.400 -0.169 0.000 0.827 155 E CB 1.072 30.563 29.700 -0.349 0.000 1.130 155 E HN 0.412 nan 8.360 nan 0.000 0.394 156 P HA 0.407 nan 4.420 nan 0.000 0.319 156 P C -1.003 176.254 177.300 -0.073 0.000 1.291 156 P CA -0.660 62.415 63.100 -0.042 0.000 0.817 156 P CB 1.065 32.729 31.700 -0.059 0.000 1.349 157 V N -4.675 115.156 119.914 -0.138 0.000 2.876 157 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 157 V C -1.021 174.992 176.094 -0.135 0.000 1.085 157 V CA -0.373 61.786 62.300 -0.236 0.000 0.945 157 V CB 1.634 33.117 31.823 -0.568 0.000 1.017 157 V HN 0.490 nan 8.190 nan 0.000 0.428 158 T N 3.667 118.148 114.554 -0.122 0.000 2.847 158 T HA 0.624 4.974 4.350 -0.000 0.000 0.291 158 T C -0.550 174.085 174.700 -0.109 0.000 0.998 158 T CA -0.321 61.727 62.100 -0.086 0.000 0.967 158 T CB 1.301 70.129 68.868 -0.067 0.000 0.954 158 T HN 0.837 nan 8.240 nan 0.000 0.441 159 V N 3.971 123.828 119.914 -0.094 0.000 2.427 159 V HA 0.816 4.936 4.120 -0.000 0.000 0.286 159 V C 0.568 176.579 176.094 -0.138 0.000 1.034 159 V CA -0.778 61.429 62.300 -0.156 0.000 0.893 159 V CB 1.367 33.124 31.823 -0.109 0.000 0.982 159 V HN 1.020 nan 8.190 nan 0.000 0.452 160 T N 0.559 114.963 114.554 -0.251 0.000 2.903 160 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 160 T C -1.600 172.899 174.700 -0.335 0.000 1.093 160 T CA -0.661 61.356 62.100 -0.139 0.000 1.002 160 T CB 1.726 70.558 68.868 -0.061 0.000 1.127 160 T HN 0.482 nan 8.240 nan 0.000 0.488 161 W N 1.693 122.986 121.300 -0.011 0.000 2.417 161 W HA 0.542 5.202 4.660 -0.000 0.000 0.315 161 W C -0.062 176.454 176.519 -0.005 0.000 1.045 161 W CA -0.290 57.053 57.345 -0.004 0.000 1.221 161 W CB 0.786 30.244 29.460 -0.002 0.000 1.309 161 W HN 0.891 nan 8.180 nan 0.000 0.453 162 N N 1.854 120.629 118.700 0.125 0.000 2.756 162 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 162 N C 0.141 175.675 175.510 0.041 0.000 1.062 162 N CA 1.316 54.417 53.050 0.084 0.000 0.696 162 N CB -1.896 36.659 38.487 0.114 0.000 0.946 162 N HN 0.479 nan 8.380 nan 0.000 0.548 163 S N -2.382 113.317 115.700 -0.002 0.000 3.521 163 S HA -0.139 4.331 4.470 -0.000 0.000 0.362 163 S C 1.468 176.075 174.600 0.012 0.000 1.044 163 S CA 1.873 60.068 58.200 -0.010 0.000 1.091 163 S CB -1.665 61.531 63.200 -0.007 0.000 0.908 163 S HN 1.824 nan 8.310 nan 0.000 0.473 164 G N -0.379 108.442 108.800 0.034 0.000 2.162 164 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 164 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 164 G C 0.553 175.487 174.900 0.057 0.000 0.976 164 G CA 0.476 45.608 45.100 0.054 0.000 0.655 164 G HN 0.895 nan 8.290 nan 0.000 0.533 165 S N -0.382 115.352 115.700 0.057 0.000 2.786 165 S HA 0.389 4.859 4.470 -0.000 0.000 0.223 165 S C 0.603 175.234 174.600 0.052 0.000 0.956 165 S CA 0.337 58.564 58.200 0.045 0.000 0.961 165 S CB -0.146 63.076 63.200 0.037 0.000 0.784 165 S HN 0.465 nan 8.310 nan 0.000 0.519 166 L N 1.373 122.642 121.223 0.077 0.000 2.529 166 L HA 0.264 4.604 4.340 -0.000 0.000 0.260 166 L C 0.210 177.118 176.870 0.063 0.000 0.997 166 L CA -0.182 54.699 54.840 0.067 0.000 0.885 166 L CB 1.550 43.674 42.059 0.109 0.000 1.185 166 L HN 0.121 nan 8.230 nan 0.000 0.442 167 S N -1.793 113.917 115.700 0.016 0.000 2.559 167 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 167 S C 1.707 176.277 174.600 -0.050 0.000 1.000 167 S CA 0.224 58.420 58.200 -0.007 0.000 0.948 167 S CB 0.581 63.778 63.200 -0.005 0.000 0.870 167 S HN 0.696 nan 8.310 nan 0.000 0.497 168 S N 3.095 118.764 115.700 -0.052 0.000 2.521 168 S HA -0.098 4.372 4.470 -0.000 0.000 0.246 168 S C 1.483 176.019 174.600 -0.107 0.000 1.059 168 S CA 1.488 59.646 58.200 -0.071 0.000 1.302 168 S CB -1.326 61.833 63.200 -0.067 0.000 1.216 168 S HN 0.772 nan 8.310 nan 0.000 0.421 169 G N 0.872 109.583 108.800 -0.148 0.000 4.716 169 G HA2 0.550 4.510 3.960 -0.000 0.000 0.282 169 G HA3 0.550 4.510 3.960 -0.000 0.000 0.282 169 G C -0.452 174.272 174.900 -0.293 0.000 1.173 169 G CA -0.384 44.612 45.100 -0.173 0.000 0.913 169 G HN 0.503 nan 8.290 nan 0.000 0.566 170 V N 0.836 120.551 119.914 -0.330 0.000 2.843 170 V HA 0.281 4.401 4.120 -0.000 0.000 0.305 170 V C -0.122 175.640 176.094 -0.552 0.000 1.065 170 V CA 0.237 62.344 62.300 -0.322 0.000 1.116 170 V CB 0.694 32.439 31.823 -0.130 0.000 0.968 170 V HN 0.603 nan 8.190 nan 0.000 0.487 171 H N 0.847 119.828 119.070 -0.148 0.000 3.149 171 H HA 0.431 4.987 4.556 -0.000 0.000 0.334 171 H C -0.539 174.572 175.328 -0.361 0.000 1.000 171 H CA -0.421 55.422 56.048 -0.342 0.000 1.415 171 H CB 1.457 30.859 29.762 -0.599 0.000 1.819 171 H HN 0.637 nan 8.280 nan 0.000 0.486 172 T N 3.556 117.968 114.554 -0.236 0.000 2.823 172 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 172 T C -0.611 173.936 174.700 -0.254 0.000 0.998 172 T CA -0.664 61.386 62.100 -0.083 0.000 0.994 172 T CB 0.648 69.546 68.868 0.051 0.000 0.960 172 T HN 0.206 nan 8.240 nan 0.000 0.448 173 F N 3.780 123.819 119.950 0.147 0.000 2.444 173 F HA 0.411 4.938 4.527 0.000 0.000 0.342 173 F C -1.758 174.116 175.800 0.122 0.000 1.121 173 F CA -2.683 55.391 58.000 0.122 0.000 0.997 173 F CB 0.806 39.870 39.000 0.108 0.000 1.130 173 F HN 0.307 nan 8.300 nan 0.000 0.454 174 P HA -0.015 nan 4.420 nan 0.000 0.267 174 P C -0.607 176.830 177.300 0.228 0.000 1.195 174 P CA -0.124 63.093 63.100 0.195 0.000 0.773 174 P CB 0.616 32.412 31.700 0.159 0.000 0.837 175 A N 2.336 125.291 122.820 0.225 0.000 2.401 175 A HA 0.392 4.712 4.320 -0.000 0.000 0.259 175 A C 0.126 177.893 177.584 0.304 0.000 1.103 175 A CA -0.382 51.828 52.037 0.289 0.000 0.789 175 A CB 0.180 19.346 19.000 0.277 0.000 1.035 175 A HN 0.485 nan 8.150 nan 0.000 0.491 176 V N 3.902 123.959 119.914 0.239 0.000 2.769 176 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 176 V C -0.455 175.654 176.094 0.025 0.000 1.058 176 V CA -0.919 61.464 62.300 0.137 0.000 0.952 176 V CB 1.611 33.483 31.823 0.082 0.000 1.019 176 V HN 0.966 nan 8.190 nan 0.000 0.445 177 L N 4.802 125.958 121.223 -0.112 0.000 2.343 177 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 177 L C 1.032 177.798 176.870 -0.175 0.000 1.056 177 L CA -0.012 54.631 54.840 -0.327 0.000 0.804 177 L CB 1.625 43.394 42.059 -0.482 0.000 1.203 177 L HN 0.952 nan 8.230 nan 0.000 0.440 178 Q N 1.740 121.436 119.800 -0.173 0.000 2.581 178 Q HA 0.152 4.492 4.340 -0.000 0.000 0.222 178 Q C 0.024 175.960 176.000 -0.107 0.000 0.904 178 Q CA 0.539 56.282 55.803 -0.100 0.000 0.923 178 Q CB 0.579 29.280 28.738 -0.061 0.000 1.117 178 Q HN 0.521 nan 8.270 nan 0.000 0.618 179 S N 0.920 116.540 115.700 -0.134 0.000 2.479 179 S HA 0.344 4.814 4.470 -0.000 0.000 0.169 179 S C -1.465 173.030 174.600 -0.175 0.000 1.181 179 S CA 0.120 58.243 58.200 -0.129 0.000 1.169 179 S CB -0.427 62.719 63.200 -0.090 0.000 1.384 179 S HN 0.414 nan 8.310 nan 0.000 0.412 180 D N 1.295 121.556 120.400 -0.232 0.000 2.837 180 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 180 D C -0.434 175.695 176.300 -0.286 0.000 1.152 180 D CA 1.285 55.089 54.000 -0.327 0.000 0.736 180 D CB -1.733 38.831 40.800 -0.393 0.000 1.084 180 D HN 0.531 nan 8.370 nan 0.000 0.429 181 L N -0.324 120.735 121.223 -0.272 0.000 2.493 181 L HA 0.481 4.821 4.340 -0.000 0.000 0.265 181 L C -0.455 176.219 176.870 -0.326 0.000 0.954 181 L CA -1.206 53.538 54.840 -0.161 0.000 0.844 181 L CB 1.264 43.278 42.059 -0.076 0.000 1.302 181 L HN -0.116 nan 8.230 nan 0.000 0.405 182 Y N 0.543 120.647 120.300 -0.327 0.000 2.392 182 Y HA 0.680 5.230 4.550 -0.000 0.000 0.323 182 Y C 0.769 176.478 175.900 -0.317 0.000 1.291 182 Y CA -0.449 57.407 58.100 -0.407 0.000 1.345 182 Y CB 1.781 39.787 38.460 -0.756 0.000 1.320 182 Y HN 0.510 nan 8.280 nan 0.000 0.518 183 T N 0.915 115.527 114.554 0.097 0.000 3.105 183 T HA 0.653 5.003 4.350 -0.000 0.000 0.321 183 T C -1.606 173.262 174.700 0.280 0.000 1.135 183 T CA -0.799 61.426 62.100 0.209 0.000 1.053 183 T CB 0.634 69.583 68.868 0.136 0.000 1.133 183 T HN 0.699 nan 8.240 nan 0.000 0.463 184 L N 0.803 122.231 121.223 0.341 0.000 2.409 184 L HA 1.034 5.374 4.340 -0.000 0.000 0.255 184 L C -0.501 176.534 176.870 0.276 0.000 1.027 184 L CA -0.833 54.193 54.840 0.309 0.000 0.834 184 L CB 1.803 44.063 42.059 0.334 0.000 1.426 184 L HN 0.841 nan 8.230 nan 0.000 0.411 185 S N -0.409 115.491 115.700 0.333 0.000 2.671 185 S HA 0.896 5.366 4.470 -0.000 0.000 0.299 185 S C -0.589 174.304 174.600 0.489 0.000 1.116 185 S CA -0.647 57.771 58.200 0.363 0.000 0.912 185 S CB 1.495 64.847 63.200 0.254 0.000 1.130 185 S HN 0.976 nan 8.310 nan 0.000 0.501 186 S N 0.777 116.767 115.700 0.485 0.000 2.668 186 S HA 0.691 5.161 4.470 -0.000 0.000 0.277 186 S C -0.797 174.135 174.600 0.554 0.000 1.170 186 S CA -0.461 58.048 58.200 0.516 0.000 0.994 186 S CB 0.866 64.396 63.200 0.550 0.000 1.051 186 S HN 1.176 nan 8.310 nan 0.000 0.484 187 S N 3.083 119.003 115.700 0.367 0.000 2.648 187 S HA 0.946 5.416 4.470 -0.000 0.000 0.305 187 S C -0.939 173.510 174.600 -0.252 0.000 1.094 187 S CA -0.714 57.557 58.200 0.118 0.000 0.983 187 S CB 1.789 65.139 63.200 0.249 0.000 1.101 187 S HN 1.028 nan 8.310 nan 0.000 0.514 188 V N 0.963 120.587 119.914 -0.483 0.000 2.950 188 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 188 V C -1.121 174.770 176.094 -0.338 0.000 1.297 188 V CA 0.158 62.107 62.300 -0.586 0.000 0.962 188 V CB 2.285 33.477 31.823 -1.051 0.000 1.081 188 V HN 1.346 nan 8.190 nan 0.000 0.432 189 T N 4.779 119.210 114.554 -0.205 0.000 2.840 189 T HA 0.781 5.131 4.350 -0.000 0.000 0.287 189 T C -0.876 173.763 174.700 -0.101 0.000 0.991 189 T CA -0.244 61.789 62.100 -0.113 0.000 0.964 189 T CB 1.183 70.026 68.868 -0.042 0.000 0.954 189 T HN 1.153 nan 8.240 nan 0.000 0.438 190 V N 2.966 122.828 119.914 -0.085 0.000 2.919 190 V HA 0.793 4.913 4.120 -0.000 0.000 0.316 190 V C -2.630 173.443 176.094 -0.034 0.000 1.077 190 V CA -3.020 59.245 62.300 -0.057 0.000 0.977 190 V CB 1.230 33.019 31.823 -0.056 0.000 1.039 190 V HN 0.652 nan 8.190 nan 0.000 0.441 191 P HA 0.208 nan 4.420 nan 0.000 0.272 191 P C 0.868 178.162 177.300 -0.010 0.000 1.254 191 P CA 0.036 63.128 63.100 -0.014 0.000 0.795 191 P CB 0.400 32.094 31.700 -0.010 0.000 1.022 192 S N -0.937 114.760 115.700 -0.006 0.000 2.355 192 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 192 S C 1.809 176.410 174.600 0.001 0.000 1.031 192 S CA 1.666 59.865 58.200 -0.002 0.000 0.993 192 S CB -1.628 61.572 63.200 -0.001 0.000 0.859 192 S HN 0.514 nan 8.310 nan 0.000 0.453 193 S N 4.149 119.849 115.700 0.001 0.000 2.492 193 S HA -0.141 4.329 4.470 -0.000 0.000 0.234 193 S C -0.647 173.957 174.600 0.006 0.000 1.050 193 S CA 1.627 59.829 58.200 0.004 0.000 1.203 193 S CB -2.292 60.910 63.200 0.003 0.000 1.161 193 S HN 0.379 nan 8.310 nan 0.000 0.417 194 P HA -0.099 nan 4.420 nan 0.000 0.224 194 P C 1.435 178.744 177.300 0.015 0.000 1.142 194 P CA 0.973 64.080 63.100 0.011 0.000 0.778 194 P CB -0.193 31.512 31.700 0.009 0.000 0.764 195 R N 0.372 120.880 120.500 0.013 0.000 2.134 195 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 195 R C -0.881 175.438 176.300 0.031 0.000 1.143 195 R CA 2.616 58.728 56.100 0.019 0.000 0.957 195 R CB -1.521 28.789 30.300 0.016 0.000 0.867 195 R HN 0.269 nan 8.270 nan 0.000 0.441 196 P HA 0.258 nan 4.420 nan 0.000 0.220 196 P C 0.972 178.288 177.300 0.026 0.000 1.115 196 P CA 0.536 63.654 63.100 0.029 0.000 0.942 196 P CB 0.251 31.965 31.700 0.024 0.000 0.888 197 S N 0.184 115.897 115.700 0.021 0.000 2.380 197 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 197 S C 0.893 175.506 174.600 0.022 0.000 1.050 197 S CA 1.615 59.826 58.200 0.019 0.000 1.100 197 S CB -1.048 62.161 63.200 0.015 0.000 0.984 197 S HN 0.206 nan 8.310 nan 0.000 0.434 198 E N 1.424 121.639 120.200 0.025 0.000 2.231 198 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 198 E C -0.004 176.620 176.600 0.041 0.000 0.999 198 E CA -0.273 56.145 56.400 0.030 0.000 0.827 198 E CB 1.127 30.845 29.700 0.030 0.000 1.101 198 E HN 0.422 nan 8.360 nan 0.000 0.393 199 T N -0.940 113.641 114.554 0.045 0.000 2.910 199 T HA 0.499 4.849 4.350 -0.000 0.000 0.293 199 T C -0.084 174.666 174.700 0.083 0.000 1.015 199 T CA -0.807 61.328 62.100 0.058 0.000 1.094 199 T CB 0.717 69.614 68.868 0.049 0.000 0.968 199 T HN 0.090 nan 8.240 nan 0.000 0.521 200 V N 3.381 123.364 119.914 0.115 0.000 2.378 200 V HA 0.503 4.623 4.120 -0.000 0.000 0.288 200 V C 0.046 176.273 176.094 0.222 0.000 1.016 200 V CA -0.718 61.698 62.300 0.193 0.000 0.840 200 V CB 1.513 33.461 31.823 0.207 0.000 0.994 200 V HN 1.182 nan 8.190 nan 0.000 0.431 201 T N 3.322 117.994 114.554 0.196 0.000 2.841 201 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 201 T C -0.201 174.437 174.700 -0.103 0.000 1.000 201 T CA -0.475 61.660 62.100 0.060 0.000 0.977 201 T CB 1.393 70.264 68.868 0.004 0.000 0.979 201 T HN 0.928 nan 8.240 nan 0.000 0.446 202 c N 3.601 121.968 118.600 -0.389 0.000 2.341 202 c HA 0.677 5.247 4.570 -0.000 0.000 0.338 202 c C -0.107 173.673 174.090 -0.516 0.000 1.257 202 c CA -1.066 54.677 56.329 -0.976 0.000 1.883 202 c CB -0.328 41.249 42.510 -1.554 0.000 2.334 202 c HN 0.785 nan 8.230 nan 0.000 0.524 203 N N 2.713 121.139 118.700 -0.457 0.000 2.430 203 N HA 0.591 5.331 4.740 -0.000 0.000 0.292 203 N C -1.125 174.233 175.510 -0.253 0.000 1.051 203 N CA -0.280 52.612 53.050 -0.262 0.000 0.917 203 N CB 2.047 40.427 38.487 -0.179 0.000 1.164 203 N HN 0.660 nan 8.380 nan 0.000 0.484 204 V N 0.879 120.679 119.914 -0.192 0.000 2.531 204 V HA 0.692 4.812 4.120 -0.000 0.000 0.301 204 V C -0.432 175.586 176.094 -0.128 0.000 1.034 204 V CA -0.758 61.437 62.300 -0.175 0.000 0.865 204 V CB 1.556 33.267 31.823 -0.186 0.000 0.995 204 V HN 0.838 nan 8.190 nan 0.000 0.424 205 A N 3.198 125.948 122.820 -0.115 0.000 2.374 205 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 205 A C -0.764 176.786 177.584 -0.056 0.000 1.094 205 A CA -0.462 51.529 52.037 -0.077 0.000 0.765 205 A CB 1.322 20.278 19.000 -0.073 0.000 1.268 205 A HN 0.993 nan 8.150 nan 0.000 0.438 206 H N 4.051 123.035 119.070 -0.143 0.000 2.895 206 H HA 0.208 4.764 4.556 0.000 0.000 0.282 206 H C -2.404 172.873 175.328 -0.086 0.000 1.338 206 H CA -1.295 54.663 56.048 -0.149 0.000 1.595 206 H CB 1.875 31.533 29.762 -0.173 0.000 1.771 206 H HN 0.465 nan 8.280 nan 0.000 0.573 207 P HA -0.200 nan 4.420 nan 0.000 0.214 207 P C 1.433 178.579 177.300 -0.257 0.000 1.163 207 P CA 1.980 64.948 63.100 -0.220 0.000 0.889 207 P CB 0.113 31.711 31.700 -0.170 0.000 0.790 208 A N 0.405 122.966 122.820 -0.430 0.000 1.997 208 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 208 A C 2.241 179.746 177.584 -0.132 0.000 1.172 208 A CA 2.697 54.560 52.037 -0.290 0.000 0.645 208 A CB -1.326 17.476 19.000 -0.329 0.000 0.813 208 A HN 0.477 nan 8.150 nan 0.000 0.454 209 S N -1.643 114.014 115.700 -0.071 0.000 2.603 209 S HA 0.244 4.713 4.470 -0.000 0.000 0.232 209 S C 0.535 175.177 174.600 0.070 0.000 1.016 209 S CA 0.894 59.166 58.200 0.120 0.000 0.976 209 S CB -0.671 62.718 63.200 0.315 0.000 0.921 209 S HN 1.657 nan 8.310 nan 0.000 0.516 210 S N 0.396 116.101 115.700 0.009 0.000 3.524 210 S HA -0.149 4.321 4.470 -0.000 0.000 0.377 210 S C -0.017 174.592 174.600 0.015 0.000 0.949 210 S CA 0.711 58.908 58.200 -0.006 0.000 1.264 210 S CB -3.007 60.187 63.200 -0.011 0.000 0.918 210 S HN 0.674 nan 8.310 nan 0.000 0.517 211 T N 1.560 116.136 114.554 0.037 0.000 2.829 211 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 211 T C -0.061 174.630 174.700 -0.015 0.000 0.990 211 T CA -0.756 61.354 62.100 0.017 0.000 1.028 211 T CB 1.722 70.608 68.868 0.030 0.000 0.951 211 T HN 0.618 nan 8.240 nan 0.000 0.460 212 K N 2.556 122.937 120.400 -0.032 0.000 2.690 212 K HA 0.599 4.919 4.320 -0.000 0.000 0.243 212 K C -2.045 174.523 176.600 -0.053 0.000 0.982 212 K CA -0.555 55.703 56.287 -0.048 0.000 0.955 212 K CB 1.417 33.892 32.500 -0.043 0.000 1.185 212 K HN 0.457 nan 8.250 nan 0.000 0.467 213 V N 3.420 123.291 119.914 -0.072 0.000 2.760 213 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 213 V C -1.648 174.391 176.094 -0.092 0.000 1.077 213 V CA -0.667 61.589 62.300 -0.073 0.000 0.910 213 V CB 2.239 34.018 31.823 -0.073 0.000 1.008 213 V HN 0.828 nan 8.190 nan 0.000 0.424 214 D N 4.335 124.688 120.400 -0.078 0.000 2.256 214 D HA 0.472 5.112 4.640 -0.000 0.000 0.246 214 D C -0.736 175.520 176.300 -0.073 0.000 1.042 214 D CA -0.591 53.355 54.000 -0.091 0.000 0.841 214 D CB 2.164 42.920 40.800 -0.073 0.000 1.223 214 D HN 0.384 nan 8.370 nan 0.000 0.470 215 K N 1.846 122.190 120.400 -0.093 0.000 2.464 215 K HA 0.236 4.556 4.320 -0.000 0.000 0.252 215 K C -0.725 175.863 176.600 -0.018 0.000 1.000 215 K CA -0.608 55.649 56.287 -0.050 0.000 0.951 215 K CB 0.476 32.944 32.500 -0.054 0.000 1.183 215 K HN 0.101 nan 8.250 nan 0.000 0.445 216 K N 4.176 124.582 120.400 0.009 0.000 2.401 216 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 216 K C -0.194 176.447 176.600 0.067 0.000 1.018 216 K CA 0.026 56.337 56.287 0.040 0.000 0.981 216 K CB 0.662 33.184 32.500 0.037 0.000 0.933 216 K HN 0.510 nan 8.250 nan 0.000 0.477 217 I N 3.639 124.271 120.570 0.103 0.000 2.328 217 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 217 I C -0.379 175.796 176.117 0.096 0.000 1.012 217 I CA -0.921 60.455 61.300 0.127 0.000 1.195 217 I CB 1.323 39.451 38.000 0.212 0.000 1.350 217 I HN 0.352 nan 8.210 nan 0.000 0.464 218 V N 5.127 125.087 119.914 0.076 0.000 2.555 218 V HA 0.673 4.793 4.120 -0.000 0.000 0.302 218 V C -2.485 173.640 176.094 0.052 0.000 1.038 218 V CA -2.433 59.902 62.300 0.058 0.000 0.887 218 V CB 1.200 33.052 31.823 0.048 0.000 0.991 218 V HN 0.451 nan 8.190 nan 0.000 0.434 219 P HA 0.064 nan 4.420 nan 0.000 0.263 219 P C 0.240 177.560 177.300 0.033 0.000 1.168 219 P CA 0.164 63.285 63.100 0.035 0.000 0.759 219 P CB 0.180 31.897 31.700 0.028 0.000 0.782 220 R N 1.343 121.861 120.500 0.031 0.000 2.823 220 R HA 0.089 4.429 4.340 -0.000 0.000 0.250 220 R C -0.076 176.236 176.300 0.020 0.000 1.332 220 R CA -0.356 55.760 56.100 0.027 0.000 1.259 220 R CB -0.621 29.695 30.300 0.026 0.000 1.225 220 R HN 0.291 nan 8.270 nan 0.000 0.545 221 D N 1.688 122.100 120.400 0.020 0.000 3.030 221 D HA -0.102 4.538 4.640 -0.000 0.000 0.281 221 D C 0.024 176.332 176.300 0.013 0.000 1.522 221 D CA 0.525 54.535 54.000 0.016 0.000 1.219 221 D CB 0.009 40.819 40.800 0.017 0.000 1.176 221 D HN 0.362 nan 8.370 nan 0.000 0.603 222 C N 0.000 119.307 119.300 0.011 0.000 2.653 222 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 222 C CA 0.000 59.023 59.018 0.009 0.000 1.963 222 C CB 0.000 27.744 27.740 0.007 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568