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 2vzx_1_F DATA FIRST_RESID 3 DATA SEQUENCE LIKEDMRVKV HMEGNVNGHA FVIEGEGKGK PYEGTQTANL TVKEGAPLPF DATA SEQUENCE SYDILTTAVX XXNRVFTKYP EDIPDYFKQS FPEGYSWERT MTFEDKGICT DATA SEQUENCE IRSDISLEGD CFFQNVRFKG TNFPPNGPVM QKKTLKWEPS TEKLHVRDGL DATA SEQUENCE LVGNINMALL LEGGGHYLCD FKTTYKAKKV VQLPDAHFVD HRIEILGNDS DATA SEQUENCE DYNKVKLYEH AVARYSPLPS QVW 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.892 176.870 0.036 0.000 1.165 3 L CA 0.000 54.875 54.840 0.059 0.000 0.813 3 L CB 0.000 42.094 42.059 0.058 0.000 0.961 4 I N 1.766 122.387 120.570 0.086 0.000 2.336 4 I HA 0.331 4.502 4.170 0.003 0.000 0.292 4 I C -0.177 176.084 176.117 0.242 0.000 0.991 4 I CA -0.447 60.906 61.300 0.089 0.000 1.227 4 I CB 1.528 39.537 38.000 0.016 0.000 1.366 4 I HN 0.350 nan 8.210 nan 0.000 0.466 5 K N 4.157 124.661 120.400 0.174 0.000 2.109 5 K HA 0.287 4.608 4.320 0.003 0.000 0.243 5 K C 0.437 177.232 176.600 0.324 0.000 1.006 5 K CA -0.683 55.723 56.287 0.199 0.000 0.917 5 K CB 1.144 33.701 32.500 0.094 0.000 1.081 5 K HN 0.396 nan 8.250 nan 0.000 0.468 6 E N 0.756 121.102 120.200 0.242 0.000 2.204 6 E HA -0.109 4.242 4.350 0.003 0.000 0.195 6 E C -0.704 176.036 176.600 0.233 0.000 0.990 6 E CA 1.230 57.793 56.400 0.273 0.000 0.821 6 E CB 0.085 29.862 29.700 0.129 0.000 0.750 6 E HN 0.369 nan 8.360 nan 0.000 0.477 7 D N -0.635 119.874 120.400 0.182 0.000 2.502 7 D HA 0.323 4.965 4.640 0.003 0.000 0.249 7 D C -0.457 175.952 176.300 0.183 0.000 1.092 7 D CA -0.277 53.830 54.000 0.179 0.000 0.839 7 D CB 1.084 41.957 40.800 0.123 0.000 1.264 7 D HN -0.179 nan 8.370 nan 0.000 0.511 8 M N 1.163 120.925 119.600 0.270 0.000 2.572 8 M HA 0.482 4.964 4.480 0.003 0.000 0.299 8 M C -0.172 176.304 176.300 0.294 0.000 1.205 8 M CA -0.612 54.849 55.300 0.268 0.000 0.876 8 M CB 2.307 35.143 32.600 0.393 0.000 1.728 8 M HN 0.168 nan 8.290 nan 0.000 0.458 9 R N 0.505 121.127 120.500 0.204 0.000 2.596 9 R HA 0.839 5.180 4.340 0.003 0.000 0.267 9 R C -0.558 175.911 176.300 0.280 0.000 1.026 9 R CA -0.880 55.330 56.100 0.183 0.000 1.087 9 R CB 1.540 31.907 30.300 0.111 0.000 1.132 9 R HN 0.588 nan 8.270 nan 0.000 0.531 10 V N -1.854 118.194 119.914 0.224 0.000 2.876 10 V HA 0.589 4.711 4.120 0.003 0.000 0.312 10 V C -0.779 175.442 176.094 0.212 0.000 1.085 10 V CA -0.970 61.492 62.300 0.270 0.000 0.945 10 V CB 1.963 33.912 31.823 0.210 0.000 1.017 10 V HN 0.672 nan 8.190 nan 0.000 0.428 11 K N 2.566 123.121 120.400 0.259 0.000 2.376 11 K HA 0.780 5.101 4.320 0.003 0.000 0.257 11 K C -1.826 174.903 176.600 0.216 0.000 0.939 11 K CA -0.615 55.832 56.287 0.267 0.000 0.809 11 K CB 2.287 35.009 32.500 0.370 0.000 1.121 11 K HN 0.733 nan 8.250 nan 0.000 0.425 12 V N 3.843 123.860 119.914 0.172 0.000 2.448 12 V HA 0.247 4.369 4.120 0.003 0.000 0.295 12 V C -0.983 175.204 176.094 0.155 0.000 1.025 12 V CA -0.818 61.538 62.300 0.092 0.000 0.859 12 V CB 1.224 33.104 31.823 0.096 0.000 0.988 12 V HN 0.768 nan 8.190 nan 0.000 0.431 13 H N 4.998 124.042 119.070 -0.042 0.000 2.800 13 H HA 0.650 5.208 4.556 0.003 0.000 0.322 13 H C -0.744 174.588 175.328 0.007 0.000 0.979 13 H CA -0.399 55.678 56.048 0.048 0.000 1.277 13 H CB 1.308 31.173 29.762 0.172 0.000 1.484 13 H HN 0.663 nan 8.280 nan 0.000 0.512 14 M N 4.604 124.004 119.600 -0.333 0.000 2.181 14 M HA 0.352 4.834 4.480 0.003 0.000 0.323 14 M C -1.255 174.866 176.300 -0.298 0.000 1.004 14 M CA -0.614 54.567 55.300 -0.198 0.000 0.941 14 M CB 1.111 33.722 32.600 0.018 0.000 1.579 14 M HN 0.710 nan 8.290 nan 0.000 0.427 15 E N 2.956 122.993 120.200 -0.271 0.000 2.171 15 E HA 0.782 5.134 4.350 0.003 0.000 0.271 15 E C -0.852 175.521 176.600 -0.379 0.000 0.916 15 E CA -0.410 55.816 56.400 -0.291 0.000 0.774 15 E CB 1.936 31.541 29.700 -0.158 0.000 1.128 15 E HN 0.878 nan 8.360 nan 0.000 0.403 16 G N 2.592 110.894 108.800 -0.830 0.000 2.687 16 G HA2 0.397 4.358 3.960 0.003 0.000 0.291 16 G HA3 0.397 4.358 3.960 0.003 0.000 0.291 16 G C -1.531 172.867 174.900 -0.837 0.000 1.420 16 G CA -0.576 43.953 45.100 -0.951 0.000 0.796 16 G HN 0.466 nan 8.290 nan 0.000 0.485 17 N N -0.707 117.832 118.700 -0.269 0.000 2.493 17 N HA 0.424 5.166 4.740 0.003 0.000 0.279 17 N C -1.973 173.674 175.510 0.228 0.000 1.082 17 N CA -0.203 52.873 53.050 0.045 0.000 0.963 17 N CB 2.447 40.935 38.487 0.002 0.000 1.627 17 N HN 0.324 nan 8.380 nan 0.000 0.499 18 V N 3.549 123.631 119.914 0.279 0.000 2.483 18 V HA 0.343 4.464 4.120 0.003 0.000 0.297 18 V C 0.123 176.297 176.094 0.134 0.000 1.027 18 V CA -0.653 61.706 62.300 0.097 0.000 0.855 18 V CB 1.310 32.820 31.823 -0.521 0.000 0.995 18 V HN 0.822 nan 8.190 nan 0.000 0.424 19 N N 3.878 122.676 118.700 0.163 0.000 2.710 19 N HA -0.224 4.517 4.740 0.003 0.000 0.249 19 N C 1.140 176.743 175.510 0.154 0.000 1.059 19 N CA 1.978 55.123 53.050 0.158 0.000 0.720 19 N CB -0.949 37.640 38.487 0.169 0.000 0.983 19 N HN 1.494 nan 8.380 nan 0.000 0.544 20 G N -1.796 107.092 108.800 0.146 0.000 2.234 20 G HA2 -0.342 3.620 3.960 0.003 0.000 0.235 20 G HA3 -0.342 3.620 3.960 0.003 0.000 0.235 20 G C -0.204 174.796 174.900 0.167 0.000 0.997 20 G CA 0.327 45.504 45.100 0.127 0.000 0.623 20 G HN 0.740 nan 8.290 nan 0.000 0.514 21 H N 1.737 120.903 119.070 0.161 0.000 2.782 21 H HA 0.686 5.244 4.556 0.003 0.000 0.285 21 H C 0.658 176.161 175.328 0.292 0.000 1.093 21 H CA 0.444 56.627 56.048 0.225 0.000 1.410 21 H CB 0.635 30.574 29.762 0.296 0.000 1.439 21 H HN 0.572 nan 8.280 nan 0.000 0.469 22 A N 5.204 127.979 122.820 -0.075 0.000 2.366 22 A HA 0.494 4.816 4.320 0.003 0.000 0.249 22 A C -0.738 176.930 177.584 0.140 0.000 1.084 22 A CA -0.051 51.971 52.037 -0.024 0.000 0.794 22 A CB -0.056 18.891 19.000 -0.088 0.000 1.034 22 A HN 0.745 nan 8.150 nan 0.000 0.491 23 F N -1.703 118.289 119.950 0.070 0.000 2.770 23 F HA 0.632 5.160 4.527 0.003 0.000 0.313 23 F C -1.476 174.356 175.800 0.053 0.000 1.154 23 F CA -1.196 56.864 58.000 0.101 0.000 0.923 23 F CB 0.956 40.090 39.000 0.224 0.000 1.301 23 F HN 0.410 nan 8.300 nan 0.000 0.449 24 V N 2.622 122.691 119.914 0.258 0.000 2.760 24 V HA 0.611 4.732 4.120 0.003 0.000 0.309 24 V C -0.718 175.507 176.094 0.220 0.000 1.077 24 V CA -0.669 61.700 62.300 0.116 0.000 0.910 24 V CB 1.943 33.786 31.823 0.033 0.000 1.008 24 V HN 0.778 nan 8.190 nan 0.000 0.424 25 I N 3.111 123.779 120.570 0.164 0.000 2.498 25 I HA 0.494 4.666 4.170 0.003 0.000 0.290 25 I C -0.251 175.921 176.117 0.092 0.000 1.032 25 I CA -0.309 61.084 61.300 0.154 0.000 1.073 25 I CB 2.158 40.263 38.000 0.176 0.000 1.251 25 I HN 0.615 nan 8.210 nan 0.000 0.426 26 E N 3.859 124.136 120.200 0.128 0.000 2.195 26 E HA 0.713 5.065 4.350 0.003 0.000 0.271 26 E C -0.521 176.165 176.600 0.143 0.000 0.923 26 E CA -0.760 55.731 56.400 0.153 0.000 0.790 26 E CB 2.569 32.377 29.700 0.180 0.000 1.155 26 E HN 0.758 nan 8.360 nan 0.000 0.402 27 G N 1.874 110.764 108.800 0.149 0.000 2.719 27 G HA2 0.461 4.423 3.960 0.003 0.000 0.298 27 G HA3 0.461 4.423 3.960 0.003 0.000 0.298 27 G C -1.301 173.678 174.900 0.133 0.000 1.411 27 G CA -0.749 44.430 45.100 0.132 0.000 0.991 27 G HN 0.449 nan 8.290 nan 0.000 0.509 28 E N 0.468 120.734 120.200 0.111 0.000 2.227 28 E HA 0.846 5.198 4.350 0.003 0.000 0.268 28 E C 0.334 176.983 176.600 0.082 0.000 0.907 28 E CA -0.744 55.719 56.400 0.105 0.000 0.786 28 E CB 2.271 32.028 29.700 0.094 0.000 1.191 28 E HN 0.831 nan 8.360 nan 0.000 0.411 29 G N 0.757 109.602 108.800 0.075 0.000 2.846 29 G HA2 0.668 4.629 3.960 0.003 0.000 0.299 29 G HA3 0.668 4.629 3.960 0.003 0.000 0.299 29 G C -1.365 173.557 174.900 0.037 0.000 1.242 29 G CA -0.908 44.216 45.100 0.040 0.000 0.800 29 G HN 0.534 nan 8.290 nan 0.000 0.538 30 K N -1.537 118.855 120.400 -0.014 0.000 2.610 30 K HA 0.576 4.898 4.320 0.003 0.000 0.278 30 K C -1.150 175.395 176.600 -0.092 0.000 0.964 30 K CA -0.207 56.084 56.287 0.007 0.000 0.859 30 K CB 2.155 34.678 32.500 0.038 0.000 1.434 30 K HN 1.460 nan 8.250 nan 0.000 0.410 31 G N 1.596 110.388 108.800 -0.013 0.000 2.368 31 G HA2 0.329 4.290 3.960 0.003 0.000 0.293 31 G HA3 0.329 4.290 3.960 0.003 0.000 0.293 31 G C -1.996 173.093 174.900 0.315 0.000 1.467 31 G CA -0.854 44.214 45.100 -0.053 0.000 0.804 31 G HN 0.325 nan 8.290 nan 0.000 0.535 32 K N 1.584 122.180 120.400 0.327 0.000 2.521 32 K HA 0.352 4.673 4.320 0.003 0.000 0.248 32 K C -2.098 174.702 176.600 0.334 0.000 0.978 32 K CA -1.734 54.748 56.287 0.326 0.000 0.947 32 K CB 3.114 35.733 32.500 0.198 0.000 1.165 32 K HN 0.077 nan 8.250 nan 0.000 0.445 33 P HA -0.156 nan 4.420 nan 0.000 0.216 33 P C 0.361 177.473 177.300 -0.313 0.000 1.150 33 P CA 1.244 64.146 63.100 -0.330 0.000 0.837 33 P CB 0.101 31.368 31.700 -0.723 0.000 0.786 34 Y N -0.752 119.575 120.300 0.045 0.000 2.544 34 Y HA 0.053 4.604 4.550 0.003 0.000 0.286 34 Y C 1.825 177.763 175.900 0.063 0.000 1.141 34 Y CA 0.646 58.776 58.100 0.050 0.000 1.299 34 Y CB -0.583 37.900 38.460 0.039 0.000 1.030 34 Y HN 0.056 nan 8.280 nan 0.000 0.543 35 E N -0.592 119.718 120.200 0.183 0.000 2.481 35 E HA 0.176 4.527 4.350 0.003 0.000 0.198 35 E C 1.307 177.973 176.600 0.111 0.000 1.027 35 E CA 0.279 56.755 56.400 0.128 0.000 0.900 35 E CB 0.379 30.137 29.700 0.097 0.000 0.993 35 E HN 0.394 nan 8.360 nan 0.000 0.482 36 G N 2.792 111.664 108.800 0.120 0.000 2.356 36 G HA2 -0.306 3.656 3.960 0.003 0.000 0.296 36 G HA3 -0.306 3.656 3.960 0.003 0.000 0.296 36 G C 0.246 175.222 174.900 0.128 0.000 1.022 36 G CA 0.959 46.142 45.100 0.138 0.000 0.961 36 G HN 0.323 nan 8.290 nan 0.000 0.510 37 T N -2.979 111.605 114.554 0.049 0.000 2.907 37 T HA 0.814 5.166 4.350 0.003 0.000 0.292 37 T C -0.628 173.953 174.700 -0.198 0.000 1.043 37 T CA 0.031 62.036 62.100 -0.158 0.000 1.003 37 T CB 2.603 71.390 68.868 -0.134 0.000 1.084 37 T HN 1.341 nan 8.240 nan 0.000 0.483 38 Q N 0.010 119.556 119.800 -0.422 0.000 2.578 38 Q HA 0.653 4.995 4.340 0.003 0.000 0.284 38 Q C -1.752 174.087 176.000 -0.267 0.000 0.960 38 Q CA -1.104 54.450 55.803 -0.415 0.000 0.809 38 Q CB 1.590 29.855 28.738 -0.789 0.000 1.462 38 Q HN 0.622 nan 8.270 nan 0.000 0.392 39 T N 0.426 114.911 114.554 -0.114 0.000 2.893 39 T HA 0.891 5.243 4.350 0.003 0.000 0.293 39 T C -1.224 173.471 174.700 -0.008 0.000 1.027 39 T CA -0.367 61.746 62.100 0.023 0.000 0.988 39 T CB 1.690 70.623 68.868 0.108 0.000 1.043 39 T HN 0.805 nan 8.240 nan 0.000 0.461 40 A N 2.588 125.428 122.820 0.034 0.000 2.498 40 A HA 0.809 5.131 4.320 0.003 0.000 0.298 40 A C -1.099 176.526 177.584 0.068 0.000 1.075 40 A CA -1.055 51.009 52.037 0.045 0.000 0.714 40 A CB 1.157 20.185 19.000 0.047 0.000 1.299 40 A HN 0.827 nan 8.150 nan 0.000 0.407 41 N N 0.255 118.995 118.700 0.067 0.000 2.408 41 N HA 0.622 5.363 4.740 0.003 0.000 0.280 41 N C -1.322 174.238 175.510 0.083 0.000 1.002 41 N CA -0.210 52.878 53.050 0.063 0.000 0.907 41 N CB 1.622 40.138 38.487 0.048 0.000 1.161 41 N HN 0.528 nan 8.380 nan 0.000 0.488 42 L N 1.731 123.008 121.223 0.089 0.000 2.341 42 L HA 0.571 4.912 4.340 0.003 0.000 0.278 42 L C -0.419 176.516 176.870 0.109 0.000 1.005 42 L CA -0.640 54.279 54.840 0.133 0.000 0.818 42 L CB 1.963 44.158 42.059 0.227 0.000 1.259 42 L HN 0.443 nan 8.230 nan 0.000 0.418 43 T N 1.830 116.455 114.554 0.118 0.000 2.812 43 T HA 0.371 4.722 4.350 0.003 0.000 0.282 43 T C -0.174 174.601 174.700 0.124 0.000 0.990 43 T CA -0.480 61.678 62.100 0.097 0.000 0.960 43 T CB 2.029 70.944 68.868 0.079 0.000 0.948 43 T HN 0.148 nan 8.240 nan 0.000 0.438 44 V N 5.138 125.122 119.914 0.117 0.000 2.446 44 V HA 0.138 4.260 4.120 0.003 0.000 0.276 44 V C 1.312 177.473 176.094 0.112 0.000 1.030 44 V CA 0.039 62.415 62.300 0.126 0.000 1.033 44 V CB 0.623 32.506 31.823 0.101 0.000 0.993 44 V HN 0.782 nan 8.190 nan 0.000 0.477 45 K N 3.042 123.520 120.400 0.129 0.000 2.141 45 K HA 0.219 4.541 4.320 0.003 0.000 0.202 45 K C 0.475 177.141 176.600 0.110 0.000 1.045 45 K CA 0.748 57.103 56.287 0.112 0.000 0.971 45 K CB 0.501 33.072 32.500 0.118 0.000 0.795 45 K HN 0.700 nan 8.250 nan 0.000 0.459 46 E N -1.157 119.125 120.200 0.137 0.000 2.256 46 E HA 0.412 4.763 4.350 0.003 0.000 0.267 46 E C -0.166 176.551 176.600 0.196 0.000 0.892 46 E CA -0.219 56.259 56.400 0.130 0.000 0.775 46 E CB 1.957 31.717 29.700 0.100 0.000 1.207 46 E HN 0.315 nan 8.360 nan 0.000 0.420 47 G N 1.171 110.072 108.800 0.168 0.000 2.176 47 G HA2 -0.257 3.705 3.960 0.003 0.000 0.232 47 G HA3 -0.257 3.705 3.960 0.003 0.000 0.232 47 G C 0.320 175.398 174.900 0.296 0.000 0.986 47 G CA -0.170 45.096 45.100 0.277 0.000 0.643 47 G HN 0.743 nan 8.290 nan 0.000 0.522 48 A N 1.168 124.079 122.820 0.153 0.000 2.520 48 A HA 0.598 4.919 4.320 0.003 0.000 0.245 48 A C -0.901 176.729 177.584 0.077 0.000 1.072 48 A CA 0.018 52.102 52.037 0.079 0.000 0.761 48 A CB 0.045 19.077 19.000 0.054 0.000 1.004 48 A HN 0.412 nan 8.150 nan 0.000 0.499 49 P HA 0.400 nan 4.420 nan 0.000 0.294 49 P C -0.685 176.528 177.300 -0.145 0.000 1.294 49 P CA -0.541 62.535 63.100 -0.040 0.000 0.827 49 P CB 0.781 32.453 31.700 -0.046 0.000 0.992 50 L N 5.259 126.319 121.223 -0.272 0.000 2.584 50 L HA 0.047 4.389 4.340 0.003 0.000 0.272 50 L C -1.017 175.469 176.870 -0.640 0.000 1.195 50 L CA -0.964 53.491 54.840 -0.642 0.000 0.920 50 L CB 0.119 41.617 42.059 -0.935 0.000 1.173 50 L HN 0.324 nan 8.230 nan 0.000 0.489 51 P HA 0.040 nan 4.420 nan 0.000 0.255 51 P C -0.606 176.570 177.300 -0.207 0.000 1.301 51 P CA 0.308 63.212 63.100 -0.326 0.000 0.817 51 P CB -0.169 31.397 31.700 -0.224 0.000 1.259 52 F N -3.201 116.567 119.950 -0.303 0.000 2.664 52 F HA 0.638 5.167 4.527 0.003 0.000 0.317 52 F C 0.010 175.604 175.800 -0.343 0.000 1.108 52 F CA -1.906 55.898 58.000 -0.327 0.000 0.957 52 F CB 0.467 39.247 39.000 -0.367 0.000 1.365 52 F HN -0.366 nan 8.300 nan 0.000 0.475 53 S N 0.917 116.553 115.700 -0.106 0.000 2.596 53 S HA -0.057 4.415 4.470 0.003 0.000 0.298 53 S C 0.580 175.091 174.600 -0.148 0.000 1.255 53 S CA -0.135 57.944 58.200 -0.203 0.000 1.083 53 S CB -0.313 62.754 63.200 -0.222 0.000 0.837 53 S HN 0.741 nan 8.310 nan 0.000 0.499 54 Y N 3.907 123.924 120.300 -0.473 0.000 2.421 54 Y HA -0.070 4.481 4.550 0.003 0.000 0.292 54 Y C 1.761 177.577 175.900 -0.141 0.000 1.136 54 Y CA 1.688 59.555 58.100 -0.389 0.000 1.255 54 Y CB 0.046 38.138 38.460 -0.615 0.000 0.991 54 Y HN 0.734 nan 8.280 nan 0.000 0.552 55 D N 0.417 120.812 120.400 -0.008 0.000 2.178 55 D HA -0.196 4.445 4.640 0.003 0.000 0.201 55 D C 2.127 178.652 176.300 0.376 0.000 0.980 55 D CA 1.724 55.785 54.000 0.100 0.000 0.842 55 D CB -0.421 40.246 40.800 -0.223 0.000 0.948 55 D HN 0.670 nan 8.370 nan 0.000 0.472 56 I N -2.067 118.656 120.570 0.256 0.000 2.916 56 I HA -0.112 4.060 4.170 0.003 0.000 0.267 56 I C 1.694 178.043 176.117 0.387 0.000 1.263 56 I CA 0.900 62.505 61.300 0.508 0.000 1.471 56 I CB -0.195 38.006 38.000 0.334 0.000 1.089 56 I HN -0.100 nan 8.210 nan 0.000 0.468 57 L N 0.980 122.227 121.223 0.040 0.000 2.463 57 L HA 0.038 4.380 4.340 0.003 0.000 0.219 57 L C 2.771 179.665 176.870 0.041 0.000 1.088 57 L CA 1.014 55.717 54.840 -0.228 0.000 0.849 57 L CB -0.668 41.014 42.059 -0.629 0.000 1.012 57 L HN 0.385 nan 8.230 nan 0.000 0.468 58 T N -3.168 111.511 114.554 0.209 0.000 2.777 58 T HA -0.181 4.171 4.350 0.003 0.000 0.266 58 T C 1.896 176.720 174.700 0.207 0.000 1.040 58 T CA 1.699 63.951 62.100 0.254 0.000 1.141 58 T CB -0.859 68.233 68.868 0.374 0.000 0.868 58 T HN 0.395 nan 8.240 nan 0.000 0.444 59 T N -0.206 114.458 114.554 0.185 0.000 3.051 59 T HA 0.334 4.685 4.350 0.003 0.000 0.269 59 T C 2.145 176.940 174.700 0.157 0.000 1.127 59 T CA 0.705 62.851 62.100 0.076 0.000 1.107 59 T CB -0.553 68.309 68.868 -0.009 0.000 0.898 59 T HN 0.527 nan 8.240 nan 0.000 0.517 60 A N 1.060 124.050 122.820 0.283 0.000 1.970 60 A HA 0.405 4.726 4.320 0.003 0.000 0.216 60 A C 1.439 179.249 177.584 0.377 0.000 1.170 60 A CA 0.205 52.509 52.037 0.446 0.000 0.645 60 A CB -0.496 18.838 19.000 0.556 0.000 0.816 60 A HN 0.419 nan 8.150 nan 0.000 0.447 66 R N 1.617 122.025 120.500 -0.153 0.000 2.339 66 R HA 0.074 4.416 4.340 0.003 0.000 0.199 66 R C 1.121 177.125 176.300 -0.494 0.000 1.018 66 R CA 0.221 55.928 56.100 -0.654 0.000 1.036 66 R CB -0.249 28.936 30.300 -1.859 0.000 0.899 66 R HN 0.413 nan 8.270 nan 0.000 0.473 67 V N 0.327 120.094 119.914 -0.245 0.000 2.392 67 V HA -0.205 3.916 4.120 0.003 0.000 0.249 67 V C 0.913 176.684 176.094 -0.538 0.000 1.059 67 V CA 1.444 63.504 62.300 -0.400 0.000 1.051 67 V CB -0.394 30.944 31.823 -0.809 0.000 0.658 67 V HN 0.103 nan 8.190 nan 0.000 0.455 68 F N 0.859 120.679 119.950 -0.216 0.000 2.640 68 F HA 0.332 4.861 4.527 0.003 0.000 0.354 68 F C 0.484 176.203 175.800 -0.135 0.000 1.213 68 F CA 0.231 58.135 58.000 -0.161 0.000 1.314 68 F CB -0.387 38.531 39.000 -0.137 0.000 1.679 68 F HN -0.060 nan 8.300 nan 0.000 0.622 69 T N 0.321 114.859 114.554 -0.027 0.000 2.971 69 T HA 0.191 4.542 4.350 0.003 0.000 0.304 69 T C -0.613 174.089 174.700 0.002 0.000 1.038 69 T CA -1.086 60.988 62.100 -0.043 0.000 1.007 69 T CB 1.854 70.678 68.868 -0.074 0.000 1.055 69 T HN 0.217 nan 8.240 nan 0.000 0.451 70 K N 3.004 123.382 120.400 -0.037 0.000 2.338 70 K HA 0.270 4.591 4.320 0.003 0.000 0.290 70 K C -1.309 175.230 176.600 -0.102 0.000 1.069 70 K CA -0.229 56.059 56.287 0.003 0.000 0.941 70 K CB 0.169 32.693 32.500 0.039 0.000 1.023 70 K HN 0.537 nan 8.250 nan 0.000 0.477 71 Y N 5.639 125.928 120.300 -0.018 0.000 2.328 71 Y HA 0.282 4.834 4.550 0.002 0.000 0.337 71 Y C -1.707 174.174 175.900 -0.031 0.000 1.008 71 Y CA -2.076 55.996 58.100 -0.048 0.000 1.129 71 Y CB 1.164 39.592 38.460 -0.052 0.000 1.185 71 Y HN 0.641 nan 8.280 nan 0.000 0.476 72 P HA 0.095 nan 4.420 nan 0.000 0.274 72 P C -0.048 177.290 177.300 0.064 0.000 1.231 72 P CA -0.160 62.962 63.100 0.037 0.000 0.790 72 P CB 1.166 32.852 31.700 -0.023 0.000 0.951 73 E N 0.929 121.163 120.200 0.056 0.000 2.171 73 E HA -0.222 4.130 4.350 0.003 0.000 0.197 73 E C 0.926 177.553 176.600 0.045 0.000 0.997 73 E CA 1.607 58.038 56.400 0.051 0.000 0.810 73 E CB -0.184 29.541 29.700 0.042 0.000 0.738 73 E HN 0.618 nan 8.360 nan 0.000 0.467 74 D N 0.304 120.737 120.400 0.055 0.000 2.328 74 D HA -0.010 4.632 4.640 0.003 0.000 0.226 74 D C 0.338 176.685 176.300 0.078 0.000 1.066 74 D CA 0.120 54.171 54.000 0.085 0.000 0.861 74 D CB -0.064 40.818 40.800 0.137 0.000 0.912 74 D HN 0.150 nan 8.370 nan 0.000 0.521 75 I N 0.975 121.541 120.570 -0.006 0.000 2.411 75 I HA 0.262 4.434 4.170 0.003 0.000 0.284 75 I C -2.514 173.550 176.117 -0.090 0.000 1.012 75 I CA -2.437 58.809 61.300 -0.090 0.000 1.119 75 I CB 1.974 39.789 38.000 -0.308 0.000 1.261 75 I HN -0.413 nan 8.210 nan 0.000 0.448 76 P HA -0.087 nan 4.420 nan 0.000 0.261 76 P C -0.641 176.411 177.300 -0.412 0.000 1.173 76 P CA 0.219 63.211 63.100 -0.180 0.000 0.760 76 P CB 0.440 32.075 31.700 -0.109 0.000 0.783 77 D N 2.545 122.655 120.400 -0.482 0.000 2.456 77 D HA 0.023 4.665 4.640 0.003 0.000 0.219 77 D C 0.599 176.593 176.300 -0.511 0.000 1.126 77 D CA -0.435 53.080 54.000 -0.808 0.000 0.890 77 D CB 0.039 40.508 40.800 -0.552 0.000 1.025 77 D HN 0.336 nan 8.370 nan 0.000 0.511 78 Y N 3.736 123.576 120.300 -0.768 0.000 2.333 78 Y HA -0.178 4.374 4.550 0.002 0.000 0.290 78 Y C 0.896 176.339 175.900 -0.760 0.000 1.144 78 Y CA 1.662 59.289 58.100 -0.788 0.000 1.228 78 Y CB 0.022 37.836 38.460 -1.076 0.000 0.985 78 Y HN 0.337 nan 8.280 nan 0.000 0.542 79 F N -0.562 119.218 119.950 -0.282 0.000 2.317 79 F HA 0.098 4.626 4.527 0.003 0.000 0.290 79 F C 2.120 177.900 175.800 -0.033 0.000 1.075 79 F CA 0.764 58.577 58.000 -0.312 0.000 1.380 79 F CB -0.444 38.342 39.000 -0.357 0.000 1.093 79 F HN -0.261 nan 8.300 nan 0.000 0.524 80 K N 0.209 120.657 120.400 0.080 0.000 2.167 80 K HA -0.098 4.224 4.320 0.003 0.000 0.203 80 K C 1.924 178.593 176.600 0.116 0.000 1.052 80 K CA 0.843 57.186 56.287 0.093 0.000 0.956 80 K CB -0.232 32.240 32.500 -0.046 0.000 0.735 80 K HN 0.348 nan 8.250 nan 0.000 0.451 81 Q N 0.435 120.213 119.800 -0.037 0.000 2.167 81 Q HA -0.107 4.235 4.340 0.003 0.000 0.202 81 Q C 2.035 177.993 176.000 -0.070 0.000 0.970 81 Q CA 1.626 57.385 55.803 -0.074 0.000 0.855 81 Q CB 0.009 28.636 28.738 -0.185 0.000 0.911 81 Q HN 0.307 nan 8.270 nan 0.000 0.438 82 S N -0.568 115.060 115.700 -0.119 0.000 2.555 82 S HA -0.025 4.447 4.470 0.003 0.000 0.230 82 S C 0.371 174.864 174.600 -0.179 0.000 0.978 82 S CA -0.014 58.064 58.200 -0.203 0.000 0.934 82 S CB -0.139 62.881 63.200 -0.300 0.000 0.766 82 S HN 0.077 nan 8.310 nan 0.000 0.533 83 F N 2.376 122.350 119.950 0.041 0.000 2.378 83 F HA 0.426 4.955 4.527 0.002 0.000 0.325 83 F C -0.920 174.907 175.800 0.044 0.000 1.097 83 F CA -2.210 55.842 58.000 0.085 0.000 1.079 83 F CB 0.847 39.936 39.000 0.148 0.000 1.240 83 F HN -0.101 nan 8.300 nan 0.000 0.519 84 P HA -0.091 nan 4.420 nan 0.000 0.225 84 P C 0.708 178.076 177.300 0.113 0.000 1.156 84 P CA 1.192 64.453 63.100 0.268 0.000 0.787 84 P CB 0.248 32.039 31.700 0.151 0.000 0.802 85 E N 0.268 120.443 120.200 -0.042 0.000 2.058 85 E HA 0.077 4.429 4.350 0.003 0.000 0.194 85 E C 1.482 177.912 176.600 -0.283 0.000 0.997 85 E CA 1.543 57.877 56.400 -0.111 0.000 0.801 85 E CB -0.823 28.820 29.700 -0.094 0.000 0.746 85 E HN 0.376 nan 8.360 nan 0.000 0.450 86 G N -0.824 107.580 108.800 -0.660 0.000 2.482 86 G HA2 -0.095 3.867 3.960 0.003 0.000 0.214 86 G HA3 -0.095 3.867 3.960 0.003 0.000 0.214 86 G C -0.998 173.696 174.900 -0.344 0.000 1.271 86 G CA -0.378 44.060 45.100 -1.104 0.000 0.944 86 G HN 0.449 nan 8.290 nan 0.000 0.568 87 Y N -1.462 118.683 120.300 -0.259 0.000 2.677 87 Y HA 0.811 5.363 4.550 0.003 0.000 0.334 87 Y C -0.084 175.872 175.900 0.092 0.000 1.196 87 Y CA -0.263 57.829 58.100 -0.013 0.000 1.059 87 Y CB 0.864 39.398 38.460 0.123 0.000 1.315 87 Y HN 1.794 nan 8.280 nan 0.000 0.455 88 S N 1.164 116.973 115.700 0.182 0.000 2.677 88 S HA 0.872 5.344 4.470 0.003 0.000 0.304 88 S C -1.430 173.390 174.600 0.366 0.000 1.108 88 S CA -0.601 57.614 58.200 0.025 0.000 0.944 88 S CB 2.260 65.433 63.200 -0.044 0.000 1.127 88 S HN 1.443 nan 8.310 nan 0.000 0.511 89 W N 0.209 121.604 121.300 0.158 0.000 3.213 89 W HA 0.706 5.367 4.660 0.003 0.000 0.318 89 W C -1.632 174.877 176.519 -0.017 0.000 1.248 89 W CA -0.741 56.678 57.345 0.122 0.000 1.187 89 W CB 0.850 30.448 29.460 0.230 0.000 1.403 89 W HN 0.987 nan 8.180 nan 0.000 0.556 90 E N 2.107 122.474 120.200 0.279 0.000 2.293 90 E HA 0.749 5.100 4.350 0.003 0.000 0.270 90 E C -1.584 175.101 176.600 0.142 0.000 0.879 90 E CA -1.120 55.374 56.400 0.156 0.000 0.756 90 E CB 3.569 33.270 29.700 0.001 0.000 1.208 90 E HN 0.548 nan 8.360 nan 0.000 0.428 91 R N 1.160 121.726 120.500 0.110 0.000 2.725 91 R HA 0.396 4.738 4.340 0.003 0.000 0.277 91 R C -1.537 174.671 176.300 -0.154 0.000 0.987 91 R CA -0.481 55.587 56.100 -0.053 0.000 0.901 91 R CB 2.616 32.881 30.300 -0.058 0.000 1.207 91 R HN 0.634 nan 8.270 nan 0.000 0.463 92 T N 3.668 118.096 114.554 -0.210 0.000 2.797 92 T HA 0.494 4.845 4.350 0.003 0.000 0.279 92 T C -0.625 173.870 174.700 -0.341 0.000 0.991 92 T CA -0.587 61.376 62.100 -0.229 0.000 0.979 92 T CB 0.705 69.481 68.868 -0.154 0.000 0.943 92 T HN 0.524 nan 8.240 nan 0.000 0.444 93 M N 4.242 123.623 119.600 -0.365 0.000 2.078 93 M HA 0.314 4.796 4.480 0.003 0.000 0.320 93 M C -0.543 175.557 176.300 -0.333 0.000 0.969 93 M CA -0.516 54.506 55.300 -0.464 0.000 0.929 93 M CB 1.820 34.130 32.600 -0.482 0.000 1.504 93 M HN 0.493 nan 8.290 nan 0.000 0.419 94 T N 3.814 118.182 114.554 -0.309 0.000 2.821 94 T HA 0.528 4.880 4.350 0.003 0.000 0.307 94 T C -0.499 174.062 174.700 -0.231 0.000 1.034 94 T CA -0.319 61.667 62.100 -0.189 0.000 0.953 94 T CB 0.185 68.991 68.868 -0.104 0.000 0.968 94 T HN 0.228 nan 8.240 nan 0.000 0.462 95 F N 1.868 121.810 119.950 -0.014 0.000 2.370 95 F HA 0.272 4.801 4.527 0.003 0.000 0.324 95 F C 1.934 177.705 175.800 -0.048 0.000 1.116 95 F CA -1.020 56.944 58.000 -0.060 0.000 1.123 95 F CB 0.928 39.932 39.000 0.005 0.000 1.238 95 F HN 0.626 nan 8.300 nan 0.000 0.536 96 E N -0.467 119.802 120.200 0.115 0.000 2.347 96 E HA -0.142 4.209 4.350 0.003 0.000 0.196 96 E C 0.290 176.993 176.600 0.171 0.000 1.008 96 E CA 1.117 57.582 56.400 0.107 0.000 0.852 96 E CB -0.393 29.357 29.700 0.084 0.000 0.783 96 E HN 0.655 nan 8.360 nan 0.000 0.505 97 D N 0.805 121.372 120.400 0.278 0.000 2.395 97 D HA 0.086 4.727 4.640 0.003 0.000 0.226 97 D C 0.151 176.542 176.300 0.151 0.000 1.146 97 D CA -0.356 53.785 54.000 0.234 0.000 0.830 97 D CB 0.190 41.167 40.800 0.295 0.000 0.958 97 D HN 0.134 nan 8.370 nan 0.000 0.501 98 K N -1.507 118.964 120.400 0.119 0.000 3.553 98 K HA -0.099 4.222 4.320 0.003 0.000 0.303 98 K C 0.851 177.422 176.600 -0.049 0.000 1.327 98 K CA 0.705 57.015 56.287 0.039 0.000 0.983 98 K CB -1.755 30.756 32.500 0.018 0.000 1.275 98 K HN 0.419 nan 8.250 nan 0.000 0.453 99 G N 1.141 109.888 108.800 -0.089 0.000 2.414 99 G HA2 0.377 4.339 3.960 0.003 0.000 0.236 99 G HA3 0.377 4.339 3.960 0.003 0.000 0.236 99 G C -0.166 174.581 174.900 -0.255 0.000 1.293 99 G CA 0.037 44.766 45.100 -0.619 0.000 0.869 99 G HN 0.209 nan 8.290 nan 0.000 0.556 100 I N 0.629 120.958 120.570 -0.402 0.000 2.607 100 I HA 0.262 4.434 4.170 0.003 0.000 0.290 100 I C -0.551 175.511 176.117 -0.093 0.000 1.129 100 I CA -0.639 60.591 61.300 -0.117 0.000 1.042 100 I CB 2.415 40.343 38.000 -0.121 0.000 1.242 100 I HN 0.411 nan 8.210 nan 0.000 0.421 101 C N 2.971 122.255 119.300 -0.026 0.000 2.507 101 C HA 0.832 5.294 4.460 0.003 0.000 0.319 101 C C 0.161 174.976 174.990 -0.291 0.000 1.208 101 C CA -0.590 58.325 59.018 -0.172 0.000 1.619 101 C CB 1.624 29.265 27.740 -0.165 0.000 2.230 101 C HN 0.788 nan 8.230 nan 0.000 0.492 102 T N 0.100 114.438 114.554 -0.359 0.000 2.848 102 T HA 0.831 5.183 4.350 0.003 0.000 0.285 102 T C -1.041 173.452 174.700 -0.346 0.000 0.995 102 T CA -0.397 61.532 62.100 -0.283 0.000 0.970 102 T CB 0.769 69.526 68.868 -0.184 0.000 0.976 102 T HN 0.391 nan 8.240 nan 0.000 0.441 103 I N 1.940 122.364 120.570 -0.243 0.000 2.582 103 I HA 0.565 4.736 4.170 0.003 0.000 0.292 103 I C -0.110 175.922 176.117 -0.142 0.000 1.066 103 I CA -0.926 60.263 61.300 -0.184 0.000 1.053 103 I CB 2.493 40.466 38.000 -0.045 0.000 1.241 103 I HN 0.565 nan 8.210 nan 0.000 0.421 104 R N 3.051 123.408 120.500 -0.240 0.000 2.561 104 R HA 0.791 5.133 4.340 0.003 0.000 0.297 104 R C -1.028 174.949 176.300 -0.539 0.000 0.969 104 R CA -0.760 55.137 56.100 -0.337 0.000 0.879 104 R CB 2.255 32.432 30.300 -0.206 0.000 1.178 104 R HN 0.624 nan 8.270 nan 0.000 0.445 105 S N 1.300 116.462 115.700 -0.897 0.000 2.571 105 S HA 0.194 4.665 4.470 0.003 0.000 0.284 105 S C -1.524 172.658 174.600 -0.698 0.000 1.128 105 S CA -0.786 56.867 58.200 -0.912 0.000 0.970 105 S CB 1.426 63.757 63.200 -1.448 0.000 1.039 105 S HN 0.579 nan 8.310 nan 0.000 0.485 106 D N 4.070 124.218 120.400 -0.421 0.000 2.233 106 D HA 0.322 4.964 4.640 0.003 0.000 0.240 106 D C -0.642 175.505 176.300 -0.256 0.000 1.074 106 D CA -0.371 53.458 54.000 -0.285 0.000 0.838 106 D CB 0.807 41.525 40.800 -0.138 0.000 1.124 106 D HN 0.462 nan 8.370 nan 0.000 0.475 107 I N 3.772 124.178 120.570 -0.273 0.000 2.388 107 I HA 0.112 4.283 4.170 0.003 0.000 0.281 107 I C 0.563 176.736 176.117 0.093 0.000 1.046 107 I CA -0.593 60.631 61.300 -0.127 0.000 1.187 107 I CB 0.381 38.163 38.000 -0.362 0.000 1.351 107 I HN 0.210 nan 8.210 nan 0.000 0.472 108 S N 6.300 122.152 115.700 0.253 0.000 2.638 108 S HA 0.779 5.251 4.470 0.003 0.000 0.298 108 S C -0.657 174.256 174.600 0.521 0.000 1.111 108 S CA -0.796 57.608 58.200 0.340 0.000 1.027 108 S CB 2.772 66.125 63.200 0.256 0.000 1.064 108 S HN 0.414 nan 8.310 nan 0.000 0.525 109 L N 0.932 122.448 121.223 0.489 0.000 2.333 109 L HA 0.605 4.947 4.340 0.003 0.000 0.280 109 L C -0.558 176.384 176.870 0.119 0.000 1.004 109 L CA -0.273 54.723 54.840 0.260 0.000 0.820 109 L CB 1.438 43.647 42.059 0.250 0.000 1.247 109 L HN 0.979 nan 8.230 nan 0.000 0.416 110 E N 4.028 124.246 120.200 0.030 0.000 2.207 110 E HA 0.514 4.866 4.350 0.003 0.000 0.250 110 E C 0.610 177.184 176.600 -0.043 0.000 0.890 110 E CA 0.318 56.721 56.400 0.004 0.000 0.749 110 E CB 0.589 30.293 29.700 0.005 0.000 1.193 110 E HN 0.942 nan 8.360 nan 0.000 0.423 111 G N 5.053 113.826 108.800 -0.046 0.000 3.879 111 G HA2 -0.405 3.557 3.960 0.003 0.000 0.318 111 G HA3 -0.405 3.557 3.960 0.003 0.000 0.318 111 G C 0.653 175.485 174.900 -0.114 0.000 1.344 111 G CA 0.749 45.813 45.100 -0.058 0.000 1.024 111 G HN 0.705 nan 8.290 nan 0.000 0.681 112 D N -0.433 119.891 120.400 -0.126 0.000 2.514 112 D HA 0.231 4.873 4.640 0.003 0.000 0.225 112 D C 0.625 176.786 176.300 -0.231 0.000 1.159 112 D CA 0.594 54.492 54.000 -0.170 0.000 0.823 112 D CB -0.244 40.516 40.800 -0.067 0.000 1.097 112 D HN 0.629 nan 8.370 nan 0.000 0.519 113 C N 1.733 120.932 119.300 -0.168 0.000 2.295 113 C HA 0.557 5.018 4.460 0.003 0.000 0.331 113 C C -0.460 174.469 174.990 -0.102 0.000 1.280 113 C CA -0.683 58.294 59.018 -0.067 0.000 1.746 113 C CB -1.080 26.687 27.740 0.046 0.000 2.328 113 C HN 0.073 nan 8.230 nan 0.000 0.521 114 F N 5.715 125.772 119.950 0.178 0.000 2.445 114 F HA 0.359 4.888 4.527 0.003 0.000 0.359 114 F C 0.125 176.084 175.800 0.266 0.000 1.101 114 F CA -0.260 57.869 58.000 0.215 0.000 1.177 114 F CB 0.340 39.474 39.000 0.223 0.000 1.110 114 F HN 0.573 nan 8.300 nan 0.000 0.522 115 F N 4.258 124.376 119.950 0.280 0.000 2.405 115 F HA 0.410 4.939 4.527 0.003 0.000 0.355 115 F C -0.499 175.412 175.800 0.184 0.000 1.121 115 F CA -0.723 57.392 58.000 0.191 0.000 1.112 115 F CB 0.726 39.798 39.000 0.120 0.000 1.126 115 F HN 0.442 nan 8.300 nan 0.000 0.481 116 Q N 5.078 124.591 119.800 -0.478 0.000 2.456 116 Q HA 0.203 4.544 4.340 0.003 0.000 0.252 116 Q C -1.109 174.511 176.000 -0.634 0.000 1.042 116 Q CA -0.692 54.870 55.803 -0.402 0.000 0.766 116 Q CB 1.037 29.728 28.738 -0.077 0.000 1.196 116 Q HN 0.576 nan 8.270 nan 0.000 0.504 117 N N 2.116 120.401 118.700 -0.692 0.000 2.462 117 N HA 0.271 5.012 4.740 0.003 0.000 0.242 117 N C -1.390 173.979 175.510 -0.235 0.000 1.010 117 N CA -0.192 52.597 53.050 -0.435 0.000 0.939 117 N CB 0.930 39.267 38.487 -0.249 0.000 1.127 117 N HN 0.204 nan 8.380 nan 0.000 0.509 118 V N 3.925 123.749 119.914 -0.150 0.000 2.555 118 V HA 0.546 4.668 4.120 0.003 0.000 0.302 118 V C 0.082 176.135 176.094 -0.068 0.000 1.038 118 V CA -0.850 61.370 62.300 -0.134 0.000 0.887 118 V CB 1.626 33.423 31.823 -0.043 0.000 0.991 118 V HN 0.534 nan 8.190 nan 0.000 0.434 119 R N 3.417 123.870 120.500 -0.078 0.000 2.393 119 R HA 0.569 4.911 4.340 0.003 0.000 0.315 119 R C -1.479 174.827 176.300 0.010 0.000 0.952 119 R CA -0.299 55.775 56.100 -0.042 0.000 0.842 119 R CB 2.037 32.295 30.300 -0.071 0.000 1.163 119 R HN 0.677 nan 8.270 nan 0.000 0.450 120 F N 2.883 122.776 119.950 -0.094 0.000 2.477 120 F HA 0.394 4.923 4.527 0.003 0.000 0.335 120 F C -0.519 175.259 175.800 -0.037 0.000 1.130 120 F CA -0.673 57.315 58.000 -0.019 0.000 0.948 120 F CB 1.262 40.316 39.000 0.091 0.000 1.154 120 F HN 0.237 nan 8.300 nan 0.000 0.439 121 K N 4.747 125.042 120.400 -0.175 0.000 2.463 121 K HA 0.717 5.039 4.320 0.003 0.000 0.255 121 K C -0.964 175.590 176.600 -0.077 0.000 0.942 121 K CA -0.684 55.577 56.287 -0.045 0.000 0.814 121 K CB 1.637 34.092 32.500 -0.074 0.000 1.122 121 K HN 0.810 nan 8.250 nan 0.000 0.425 122 G N 1.839 110.725 108.800 0.144 0.000 2.513 122 G HA2 0.623 4.585 3.960 0.003 0.000 0.317 122 G HA3 0.623 4.585 3.960 0.003 0.000 0.317 122 G C -0.983 173.994 174.900 0.128 0.000 1.277 122 G CA -0.589 44.633 45.100 0.202 0.000 0.955 122 G HN 0.631 nan 8.290 nan 0.000 0.484 123 T N -1.220 113.313 114.554 -0.036 0.000 2.843 123 T HA 0.527 4.878 4.350 0.003 0.000 0.302 123 T C 0.227 174.797 174.700 -0.217 0.000 1.232 123 T CA -0.674 61.394 62.100 -0.053 0.000 1.009 123 T CB 1.801 70.642 68.868 -0.045 0.000 1.254 123 T HN 0.734 nan 8.240 nan 0.000 0.504 124 N N -1.138 117.502 118.700 -0.100 0.000 2.850 124 N HA -0.145 4.597 4.740 0.003 0.000 0.249 124 N C -1.013 174.418 175.510 -0.130 0.000 1.060 124 N CA 0.410 53.395 53.050 -0.108 0.000 0.825 124 N CB -1.730 36.682 38.487 -0.125 0.000 1.132 124 N HN 0.631 nan 8.380 nan 0.000 0.564 125 F N 0.968 120.925 119.950 0.010 0.000 2.543 125 F HA 0.249 4.778 4.527 0.003 0.000 0.375 125 F C -1.296 174.498 175.800 -0.010 0.000 1.075 125 F CA -1.470 56.523 58.000 -0.013 0.000 1.225 125 F CB 0.120 39.083 39.000 -0.062 0.000 1.099 125 F HN -0.053 nan 8.300 nan 0.000 0.561 126 P HA 0.011 nan 4.420 nan 0.000 0.268 126 P C -1.880 175.462 177.300 0.070 0.000 1.204 126 P CA -0.919 62.237 63.100 0.094 0.000 0.768 126 P CB 0.317 32.059 31.700 0.071 0.000 0.842 127 P HA -0.137 nan 4.420 nan 0.000 0.221 127 P C 0.524 177.822 177.300 -0.003 0.000 1.150 127 P CA 1.456 64.572 63.100 0.027 0.000 0.800 127 P CB -0.083 31.634 31.700 0.028 0.000 0.787 128 N N -0.349 118.348 118.700 -0.005 0.000 2.322 128 N HA 0.067 4.808 4.740 0.003 0.000 0.194 128 N C 0.946 176.425 175.510 -0.051 0.000 1.126 128 N CA 0.078 53.114 53.050 -0.024 0.000 0.845 128 N CB -0.696 37.784 38.487 -0.012 0.000 0.976 128 N HN -0.002 nan 8.380 nan 0.000 0.475 129 G N 1.135 109.898 108.800 -0.062 0.000 2.477 129 G HA2 0.356 4.318 3.960 0.003 0.000 0.304 129 G HA3 0.356 4.318 3.960 0.003 0.000 0.304 129 G C -1.481 173.280 174.900 -0.232 0.000 1.175 129 G CA -1.337 43.686 45.100 -0.128 0.000 0.907 129 G HN -0.089 nan 8.290 nan 0.000 0.509 130 P HA -0.120 nan 4.420 nan 0.000 0.216 130 P C 1.908 178.951 177.300 -0.427 0.000 1.150 130 P CA 0.726 63.555 63.100 -0.452 0.000 0.837 130 P CB 0.170 31.434 31.700 -0.726 0.000 0.786 131 V N -0.340 119.273 119.914 -0.502 0.000 2.323 131 V HA -0.178 3.943 4.120 0.003 0.000 0.244 131 V C 2.615 178.505 176.094 -0.341 0.000 1.041 131 V CA 1.691 63.690 62.300 -0.502 0.000 1.025 131 V CB -1.050 30.209 31.823 -0.940 0.000 0.656 131 V HN 0.017 nan 8.190 nan 0.000 0.451 132 M N -0.718 118.725 119.600 -0.262 0.000 2.349 132 M HA -0.000 4.481 4.480 0.003 0.000 0.266 132 M C 1.865 178.096 176.300 -0.115 0.000 1.076 132 M CA 1.180 56.400 55.300 -0.133 0.000 1.126 132 M CB -0.939 31.625 32.600 -0.060 0.000 1.392 132 M HN 0.302 nan 8.290 nan 0.000 0.440 133 Q N 0.641 120.357 119.800 -0.140 0.000 2.360 133 Q HA 0.105 4.446 4.340 0.003 0.000 0.202 133 Q C -0.132 175.788 176.000 -0.134 0.000 0.915 133 Q CA 0.048 55.779 55.803 -0.119 0.000 0.943 133 Q CB 0.099 28.770 28.738 -0.111 0.000 1.064 133 Q HN 0.459 nan 8.270 nan 0.000 0.511 134 K N 0.701 121.001 120.400 -0.167 0.000 3.257 134 K HA -0.189 4.132 4.320 0.003 0.000 0.270 134 K C -0.008 176.499 176.600 -0.155 0.000 0.984 134 K CA 0.488 56.671 56.287 -0.173 0.000 0.739 134 K CB -0.956 31.456 32.500 -0.148 0.000 1.351 134 K HN 0.116 nan 8.250 nan 0.000 0.463 135 K N 0.636 120.928 120.400 -0.180 0.000 2.618 135 K HA 0.029 4.350 4.320 0.003 0.000 0.207 135 K C 0.421 176.921 176.600 -0.167 0.000 1.058 135 K CA 0.176 56.370 56.287 -0.155 0.000 1.086 135 K CB 0.855 33.268 32.500 -0.145 0.000 0.827 135 K HN 0.440 nan 8.250 nan 0.000 0.481 136 T N -2.547 111.894 114.554 -0.187 0.000 2.918 136 T HA 0.400 4.751 4.350 0.003 0.000 0.283 136 T C 1.050 175.664 174.700 -0.143 0.000 1.001 136 T CA -0.738 61.252 62.100 -0.183 0.000 1.041 136 T CB 1.306 70.034 68.868 -0.235 0.000 1.028 136 T HN -0.001 nan 8.240 nan 0.000 0.511 137 L N 0.387 121.534 121.223 -0.126 0.000 2.526 137 L HA 0.437 4.779 4.340 0.003 0.000 0.210 137 L C 0.688 177.528 176.870 -0.050 0.000 1.048 137 L CA -0.086 54.712 54.840 -0.071 0.000 0.852 137 L CB 0.087 42.110 42.059 -0.059 0.000 1.128 137 L HN 0.896 nan 8.230 nan 0.000 0.482 138 K N -1.851 118.498 120.400 -0.085 0.000 2.736 138 K HA 0.179 4.501 4.320 0.003 0.000 0.290 138 K C -2.129 174.432 176.600 -0.065 0.000 1.033 138 K CA -0.840 55.429 56.287 -0.030 0.000 0.852 138 K CB 0.225 32.767 32.500 0.070 0.000 1.494 138 K HN -0.195 nan 8.250 nan 0.000 0.378 139 W N 2.112 123.475 121.300 0.106 0.000 2.261 139 W HA 0.239 4.901 4.660 0.003 0.000 0.323 139 W C 0.420 176.987 176.519 0.081 0.000 1.243 139 W CA -0.149 57.252 57.345 0.093 0.000 1.210 139 W CB 0.750 30.247 29.460 0.062 0.000 1.149 139 W HN 0.325 nan 8.180 nan 0.000 0.562 140 E N 4.013 124.420 120.200 0.344 0.000 2.418 140 E HA 0.041 4.392 4.350 0.003 0.000 0.261 140 E C -1.762 174.942 176.600 0.174 0.000 1.070 140 E CA -1.256 55.279 56.400 0.226 0.000 0.931 140 E CB -0.301 29.507 29.700 0.179 0.000 0.954 140 E HN 0.089 nan 8.360 nan 0.000 0.439 141 P HA -0.034 nan 4.420 nan 0.000 0.269 141 P C -0.473 176.845 177.300 0.030 0.000 1.217 141 P CA 0.082 63.227 63.100 0.075 0.000 0.783 141 P CB 0.625 32.360 31.700 0.059 0.000 0.898 142 S N -0.461 115.248 115.700 0.015 0.000 2.651 142 S HA 0.679 5.151 4.470 0.003 0.000 0.279 142 S C -0.897 173.721 174.600 0.029 0.000 1.148 142 S CA -0.644 57.544 58.200 -0.021 0.000 0.837 142 S CB 1.352 64.467 63.200 -0.142 0.000 1.138 142 S HN 0.344 nan 8.310 nan 0.000 0.478 143 T N 1.300 115.863 114.554 0.015 0.000 2.840 143 T HA 0.476 4.828 4.350 0.003 0.000 0.287 143 T C -1.026 173.735 174.700 0.101 0.000 0.991 143 T CA -0.443 61.694 62.100 0.062 0.000 0.964 143 T CB 1.301 70.169 68.868 -0.001 0.000 0.954 143 T HN 0.730 nan 8.240 nan 0.000 0.438 144 E N 2.717 123.015 120.200 0.164 0.000 2.227 144 E HA 0.327 4.679 4.350 0.003 0.000 0.282 144 E C -0.461 176.215 176.600 0.126 0.000 1.015 144 E CA -0.736 55.742 56.400 0.129 0.000 0.823 144 E CB 0.783 30.608 29.700 0.208 0.000 1.081 144 E HN 0.356 nan 8.360 nan 0.000 0.396 145 K N 4.999 125.443 120.400 0.073 0.000 2.213 145 K HA 0.326 4.648 4.320 0.003 0.000 0.270 145 K C -1.366 175.169 176.600 -0.109 0.000 1.002 145 K CA -0.627 55.621 56.287 -0.065 0.000 0.868 145 K CB 0.578 33.078 32.500 0.001 0.000 1.093 145 K HN 0.422 nan 8.250 nan 0.000 0.454 146 L N 4.981 126.030 121.223 -0.289 0.000 2.362 146 L HA 0.500 4.841 4.340 0.003 0.000 0.271 146 L C -0.181 176.592 176.870 -0.161 0.000 1.002 146 L CA -0.726 53.966 54.840 -0.246 0.000 0.818 146 L CB 1.675 43.480 42.059 -0.423 0.000 1.298 146 L HN 0.740 nan 8.230 nan 0.000 0.420 147 H N 0.467 119.435 119.070 -0.170 0.000 3.008 147 H HA 0.634 5.191 4.556 0.003 0.000 0.354 147 H C -1.507 173.764 175.328 -0.095 0.000 1.252 147 H CA -1.034 54.945 56.048 -0.115 0.000 1.117 147 H CB 1.327 31.036 29.762 -0.089 0.000 1.857 147 H HN 0.266 nan 8.280 nan 0.000 0.547 148 V N 2.056 121.919 119.914 -0.084 0.000 2.432 148 V HA 0.340 4.462 4.120 0.003 0.000 0.275 148 V C 0.287 176.353 176.094 -0.047 0.000 1.043 148 V CA -0.388 61.828 62.300 -0.139 0.000 0.925 148 V CB 0.822 32.607 31.823 -0.063 0.000 0.985 148 V HN 0.735 nan 8.190 nan 0.000 0.466 149 R N 3.779 124.206 120.500 -0.121 0.000 2.513 149 R HA 0.441 4.782 4.340 0.003 0.000 0.301 149 R C -0.466 175.822 176.300 -0.019 0.000 0.968 149 R CA -0.351 55.743 56.100 -0.010 0.000 0.872 149 R CB 0.751 31.061 30.300 0.017 0.000 1.177 149 R HN 0.702 nan 8.270 nan 0.000 0.444 150 D N 3.911 124.316 120.400 0.008 0.000 2.686 150 D HA -0.187 4.455 4.640 0.003 0.000 0.235 150 D C 0.741 177.044 176.300 0.005 0.000 1.160 150 D CA 2.162 56.166 54.000 0.007 0.000 0.645 150 D CB -1.105 39.699 40.800 0.007 0.000 1.039 150 D HN 1.039 nan 8.370 nan 0.000 0.423 151 G N -1.809 106.994 108.800 0.005 0.000 2.234 151 G HA2 -0.327 3.635 3.960 0.003 0.000 0.260 151 G HA3 -0.327 3.635 3.960 0.003 0.000 0.260 151 G C 0.394 175.310 174.900 0.026 0.000 0.987 151 G CA 0.626 45.736 45.100 0.018 0.000 0.625 151 G HN 0.519 nan 8.290 nan 0.000 0.532 152 L N -0.477 120.736 121.223 -0.016 0.000 2.331 152 L HA 0.827 5.169 4.340 0.003 0.000 0.268 152 L C 0.097 176.829 176.870 -0.229 0.000 1.015 152 L CA -1.372 53.440 54.840 -0.047 0.000 0.807 152 L CB 1.440 43.494 42.059 -0.008 0.000 1.293 152 L HN 0.075 nan 8.230 nan 0.000 0.451 153 L N 1.142 122.106 121.223 -0.433 0.000 2.282 153 L HA 0.519 4.861 4.340 0.003 0.000 0.288 153 L C -0.651 176.108 176.870 -0.185 0.000 1.033 153 L CA -0.132 54.418 54.840 -0.483 0.000 0.807 153 L CB 1.578 43.060 42.059 -0.962 0.000 1.209 153 L HN 0.188 nan 8.230 nan 0.000 0.423 154 V N 4.306 124.046 119.914 -0.289 0.000 2.495 154 V HA 0.772 4.894 4.120 0.003 0.000 0.298 154 V C 0.442 176.469 176.094 -0.111 0.000 1.031 154 V CA -0.507 61.646 62.300 -0.245 0.000 0.871 154 V CB 1.424 33.000 31.823 -0.411 0.000 0.988 154 V HN 0.882 nan 8.190 nan 0.000 0.432 155 G N 2.903 111.725 108.800 0.036 0.000 2.415 155 G HA2 0.652 4.614 3.960 0.003 0.000 0.327 155 G HA3 0.652 4.614 3.960 0.003 0.000 0.327 155 G C -0.929 174.000 174.900 0.048 0.000 1.182 155 G CA -0.612 44.556 45.100 0.113 0.000 0.924 155 G HN 0.704 nan 8.290 nan 0.000 0.470 156 N N 0.006 118.742 118.700 0.060 0.000 2.258 156 N HA 0.686 5.428 4.740 0.003 0.000 0.299 156 N C -0.964 174.561 175.510 0.025 0.000 1.047 156 N CA -0.546 52.532 53.050 0.045 0.000 0.814 156 N CB 2.560 41.078 38.487 0.052 0.000 1.413 156 N HN 0.398 nan 8.380 nan 0.000 0.478 157 I N 0.592 121.159 120.570 -0.006 0.000 2.656 157 I HA 0.310 4.482 4.170 0.003 0.000 0.292 157 I C -0.937 175.108 176.117 -0.121 0.000 1.144 157 I CA -0.812 60.429 61.300 -0.098 0.000 1.038 157 I CB 2.225 40.059 38.000 -0.277 0.000 1.244 157 I HN 0.396 nan 8.210 nan 0.000 0.420 158 N N 6.609 125.245 118.700 -0.107 0.000 2.439 158 N HA 0.387 5.129 4.740 0.003 0.000 0.243 158 N C -0.672 174.748 175.510 -0.150 0.000 1.088 158 N CA -0.476 52.515 53.050 -0.099 0.000 0.940 158 N CB 0.603 39.058 38.487 -0.055 0.000 1.180 158 N HN 0.322 nan 8.380 nan 0.000 0.505 159 M N 1.874 121.355 119.600 -0.198 0.000 2.409 159 M HA 0.609 5.090 4.480 0.003 0.000 0.329 159 M C -0.229 176.140 176.300 0.115 0.000 1.180 159 M CA -0.783 54.407 55.300 -0.185 0.000 1.053 159 M CB 1.502 33.724 32.600 -0.628 0.000 1.586 159 M HN 0.427 nan 8.290 nan 0.000 0.461 160 A N 3.226 126.216 122.820 0.284 0.000 2.427 160 A HA 0.758 5.080 4.320 0.003 0.000 0.298 160 A C -1.398 176.398 177.584 0.353 0.000 1.036 160 A CA -0.668 51.546 52.037 0.294 0.000 0.701 160 A CB 1.246 20.339 19.000 0.156 0.000 1.250 160 A HN 0.801 nan 8.150 nan 0.000 0.412 161 L N 2.704 124.031 121.223 0.173 0.000 2.257 161 L HA 0.353 4.695 4.340 0.003 0.000 0.290 161 L C -0.155 176.729 176.870 0.024 0.000 1.044 161 L CA -0.750 54.054 54.840 -0.060 0.000 0.810 161 L CB 1.308 43.218 42.059 -0.247 0.000 1.193 161 L HN 0.755 nan 8.230 nan 0.000 0.425 162 L N 5.041 126.236 121.223 -0.047 0.000 2.499 162 L HA 0.167 4.508 4.340 0.003 0.000 0.273 162 L C -0.424 176.335 176.870 -0.184 0.000 1.195 162 L CA 0.674 55.359 54.840 -0.259 0.000 0.882 162 L CB 0.310 42.258 42.059 -0.185 0.000 1.133 162 L HN 0.405 nan 8.230 nan 0.000 0.483 163 L N 4.376 125.480 121.223 -0.198 0.000 2.343 163 L HA 0.368 4.710 4.340 0.003 0.000 0.275 163 L C 0.494 177.294 176.870 -0.117 0.000 1.056 163 L CA -0.536 54.225 54.840 -0.132 0.000 0.804 163 L CB 1.104 43.104 42.059 -0.099 0.000 1.203 163 L HN 0.618 nan 8.230 nan 0.000 0.440 164 E N 1.552 121.691 120.200 -0.102 0.000 2.493 164 E HA 0.104 4.455 4.350 0.003 0.000 0.255 164 E C 0.863 177.420 176.600 -0.070 0.000 0.999 164 E CA 0.896 57.249 56.400 -0.079 0.000 0.934 164 E CB 0.267 29.921 29.700 -0.076 0.000 0.940 164 E HN 0.805 nan 8.360 nan 0.000 0.473 165 G N 2.834 111.598 108.800 -0.059 0.000 2.141 165 G HA2 -0.167 3.794 3.960 0.003 0.000 0.242 165 G HA3 -0.167 3.794 3.960 0.003 0.000 0.242 165 G C 0.423 175.296 174.900 -0.045 0.000 0.982 165 G CA -0.062 45.010 45.100 -0.047 0.000 0.662 165 G HN 1.358 nan 8.290 nan 0.000 0.527 166 G N -1.804 106.959 108.800 -0.063 0.000 2.906 166 G HA2 0.589 4.550 3.960 0.003 0.000 0.686 166 G HA3 0.589 4.550 3.960 0.003 0.000 0.686 166 G C 1.024 175.885 174.900 -0.064 0.000 1.170 166 G CA 0.980 46.045 45.100 -0.059 0.000 0.775 166 G HN 2.654 nan 8.290 nan 0.000 0.630 167 G N 0.745 109.493 108.800 -0.086 0.000 2.661 167 G HA2 0.430 4.392 3.960 0.003 0.000 0.685 167 G HA3 0.430 4.392 3.960 0.003 0.000 0.685 167 G C -0.737 174.053 174.900 -0.183 0.000 1.298 167 G CA 0.288 45.370 45.100 -0.030 0.000 0.855 167 G HN 2.008 nan 8.290 nan 0.000 0.560 168 H N -1.341 117.772 119.070 0.071 0.000 2.637 168 H HA 0.605 5.163 4.556 0.003 0.000 0.363 168 H C -0.868 174.562 175.328 0.170 0.000 1.131 168 H CA -0.430 55.678 56.048 0.099 0.000 1.183 168 H CB 1.832 31.642 29.762 0.079 0.000 1.637 168 H HN 0.729 nan 8.280 nan 0.000 0.531 169 Y N 3.607 123.994 120.300 0.144 0.000 2.331 169 Y HA 0.424 4.976 4.550 0.003 0.000 0.338 169 Y C -1.412 174.626 175.900 0.229 0.000 0.976 169 Y CA -0.927 57.261 58.100 0.147 0.000 1.137 169 Y CB 0.474 38.980 38.460 0.077 0.000 1.172 169 Y HN 0.494 nan 8.280 nan 0.000 0.478 170 L N 6.174 127.375 121.223 -0.038 0.000 2.360 170 L HA 0.604 4.945 4.340 0.003 0.000 0.271 170 L C -0.583 176.231 176.870 -0.094 0.000 1.057 170 L CA -0.936 53.895 54.840 -0.015 0.000 0.803 170 L CB 1.500 43.572 42.059 0.022 0.000 1.207 170 L HN 0.769 nan 8.230 nan 0.000 0.445 171 C N 1.219 120.499 119.300 -0.032 0.000 2.811 171 C HA 0.383 4.845 4.460 0.003 0.000 0.352 171 C C -1.323 173.634 174.990 -0.055 0.000 1.098 171 C CA -0.743 58.179 59.018 -0.160 0.000 1.295 171 C CB 1.466 29.069 27.740 -0.228 0.000 1.758 171 C HN 0.754 nan 8.230 nan 0.000 0.488 172 D N 4.104 124.467 120.400 -0.063 0.000 2.232 172 D HA 0.439 5.081 4.640 0.003 0.000 0.242 172 D C -0.694 175.681 176.300 0.125 0.000 1.093 172 D CA 0.143 54.150 54.000 0.012 0.000 0.845 172 D CB 0.994 41.780 40.800 -0.023 0.000 1.124 172 D HN 0.335 nan 8.370 nan 0.000 0.467 173 F N 1.624 121.456 119.950 -0.197 0.000 2.420 173 F HA 0.347 4.876 4.527 0.003 0.000 0.342 173 F C 0.757 176.463 175.800 -0.157 0.000 1.113 173 F CA -0.785 57.090 58.000 -0.208 0.000 1.059 173 F CB 1.443 40.291 39.000 -0.253 0.000 1.128 173 F HN -0.001 nan 8.300 nan 0.000 0.475 174 K N 2.169 122.548 120.400 -0.035 0.000 2.471 174 K HA 0.600 4.921 4.320 0.003 0.000 0.252 174 K C -1.458 175.057 176.600 -0.141 0.000 0.938 174 K CA -0.357 55.895 56.287 -0.059 0.000 0.796 174 K CB 1.457 33.923 32.500 -0.056 0.000 1.161 174 K HN 0.692 nan 8.250 nan 0.000 0.425 175 T N 2.103 116.539 114.554 -0.196 0.000 2.861 175 T HA 0.322 4.673 4.350 0.003 0.000 0.287 175 T C -0.879 173.545 174.700 -0.461 0.000 1.003 175 T CA -0.590 61.274 62.100 -0.393 0.000 0.977 175 T CB 1.726 70.175 68.868 -0.699 0.000 0.996 175 T HN 0.441 nan 8.240 nan 0.000 0.448 176 T N 3.327 117.672 114.554 -0.348 0.000 2.772 176 T HA 0.466 4.818 4.350 0.003 0.000 0.288 176 T C -0.971 173.635 174.700 -0.157 0.000 0.994 176 T CA -0.470 61.494 62.100 -0.227 0.000 0.951 176 T CB 0.100 68.916 68.868 -0.087 0.000 0.933 176 T HN 0.395 nan 8.240 nan 0.000 0.447 177 Y N 2.152 122.531 120.300 0.133 0.000 2.330 177 Y HA 0.502 5.054 4.550 0.003 0.000 0.336 177 Y C 0.652 176.717 175.900 0.275 0.000 1.036 177 Y CA -0.930 57.356 58.100 0.310 0.000 1.125 177 Y CB 1.198 39.830 38.460 0.287 0.000 1.194 177 Y HN 0.401 nan 8.280 nan 0.000 0.469 178 K N 2.730 123.467 120.400 0.561 0.000 2.621 178 K HA 0.707 5.029 4.320 0.003 0.000 0.233 178 K C -0.921 175.893 176.600 0.356 0.000 0.972 178 K CA -0.546 55.972 56.287 0.385 0.000 0.988 178 K CB 0.605 33.242 32.500 0.228 0.000 1.187 178 K HN 0.837 nan 8.250 nan 0.000 0.471 179 A N 3.444 126.416 122.820 0.253 0.000 2.511 179 A HA 0.093 4.415 4.320 0.003 0.000 0.242 179 A C 0.228 177.805 177.584 -0.011 0.000 1.069 179 A CA 0.136 52.145 52.037 -0.048 0.000 0.763 179 A CB 0.223 18.932 19.000 -0.486 0.000 1.001 179 A HN 0.855 nan 8.150 nan 0.000 0.498 180 K N 0.855 121.229 120.400 -0.043 0.000 2.551 180 K HA 0.077 4.398 4.320 0.003 0.000 0.204 180 K C 0.127 176.686 176.600 -0.068 0.000 1.033 180 K CA 0.465 56.724 56.287 -0.046 0.000 1.187 180 K CB -0.259 32.205 32.500 -0.060 0.000 0.900 180 K HN 0.788 nan 8.250 nan 0.000 0.499 181 K N -2.835 117.511 120.400 -0.091 0.000 2.672 181 K HA 0.208 4.530 4.320 0.003 0.000 0.295 181 K C -1.155 175.383 176.600 -0.103 0.000 1.042 181 K CA -0.972 55.264 56.287 -0.085 0.000 0.869 181 K CB 0.960 33.408 32.500 -0.088 0.000 1.541 181 K HN -0.261 nan 8.250 nan 0.000 0.396 182 V N 2.056 121.924 119.914 -0.077 0.000 2.470 182 V HA 0.288 4.410 4.120 0.003 0.000 0.276 182 V C 0.034 176.066 176.094 -0.104 0.000 1.040 182 V CA -0.227 62.030 62.300 -0.072 0.000 1.008 182 V CB 0.593 32.392 31.823 -0.041 0.000 0.990 182 V HN 0.543 nan 8.190 nan 0.000 0.477 183 V N 2.684 122.518 119.914 -0.132 0.000 2.914 183 V HA 0.571 4.693 4.120 0.003 0.000 0.314 183 V C -0.311 175.730 176.094 -0.089 0.000 1.084 183 V CA -1.031 61.171 62.300 -0.163 0.000 0.963 183 V CB 1.795 33.407 31.823 -0.352 0.000 1.025 183 V HN 0.806 nan 8.190 nan 0.000 0.432 184 Q N 1.969 121.722 119.800 -0.078 0.000 2.311 184 Q HA 0.383 4.724 4.340 0.003 0.000 0.272 184 Q C -1.174 174.812 176.000 -0.023 0.000 1.012 184 Q CA -0.135 55.643 55.803 -0.041 0.000 0.891 184 Q CB 0.792 29.505 28.738 -0.042 0.000 1.201 184 Q HN 0.791 nan 8.270 nan 0.000 0.391 185 L N 7.613 128.843 121.223 0.012 0.000 2.275 185 L HA 0.454 4.796 4.340 0.003 0.000 0.288 185 L C -1.849 175.036 176.870 0.024 0.000 1.046 185 L CA -2.067 52.799 54.840 0.043 0.000 0.805 185 L CB 1.165 43.251 42.059 0.045 0.000 1.193 185 L HN 0.618 nan 8.230 nan 0.000 0.426 186 P HA 0.153 nan 4.420 nan 0.000 0.274 186 P C -0.969 176.396 177.300 0.108 0.000 1.231 186 P CA -0.516 62.608 63.100 0.039 0.000 0.790 186 P CB 0.969 32.676 31.700 0.012 0.000 0.951 187 D N -0.197 120.296 120.400 0.155 0.000 2.384 187 D HA 0.304 4.946 4.640 0.003 0.000 0.244 187 D C 0.349 176.815 176.300 0.277 0.000 1.251 187 D CA 0.083 54.192 54.000 0.183 0.000 0.961 187 D CB -0.002 40.907 40.800 0.182 0.000 1.116 187 D HN 0.416 nan 8.370 nan 0.000 0.484 188 A N 1.162 124.090 122.820 0.180 0.000 2.546 188 A HA 0.378 4.699 4.320 0.003 0.000 0.243 188 A C 0.097 177.753 177.584 0.120 0.000 1.063 188 A CA 0.275 52.360 52.037 0.080 0.000 0.757 188 A CB -0.311 18.683 19.000 -0.011 0.000 0.991 188 A HN 0.723 nan 8.150 nan 0.000 0.503 189 H N -0.296 118.650 119.070 -0.207 0.000 2.928 189 H HA 0.688 5.245 4.556 0.003 0.000 0.285 189 H C -1.886 173.096 175.328 -0.575 0.000 1.438 189 H CA -1.134 54.730 56.048 -0.306 0.000 1.176 189 H CB 0.776 30.416 29.762 -0.204 0.000 1.864 189 H HN 0.392 nan 8.280 nan 0.000 0.567 190 F N -0.010 119.963 119.950 0.037 0.000 2.522 190 F HA 0.523 5.051 4.527 0.002 0.000 0.324 190 F C -0.071 175.675 175.800 -0.091 0.000 1.077 190 F CA -1.033 56.931 58.000 -0.059 0.000 0.944 190 F CB 2.353 41.334 39.000 -0.032 0.000 1.175 190 F HN 0.218 nan 8.300 nan 0.000 0.468 191 V N 2.338 122.270 119.914 0.029 0.000 2.378 191 V HA 0.279 4.401 4.120 0.003 0.000 0.288 191 V C -0.768 175.199 176.094 -0.211 0.000 1.016 191 V CA -0.902 61.292 62.300 -0.177 0.000 0.840 191 V CB 1.391 33.033 31.823 -0.302 0.000 0.994 191 V HN 0.588 nan 8.190 nan 0.000 0.431 192 D N 3.657 123.910 120.400 -0.244 0.000 2.304 192 D HA 0.358 4.999 4.640 0.003 0.000 0.250 192 D C -0.127 175.946 176.300 -0.378 0.000 1.107 192 D CA 0.143 54.013 54.000 -0.216 0.000 0.885 192 D CB 0.684 41.375 40.800 -0.182 0.000 1.192 192 D HN 0.526 nan 8.370 nan 0.000 0.436 193 H N 1.411 120.399 119.070 -0.136 0.000 2.679 193 H HA 0.539 5.097 4.556 0.003 0.000 0.367 193 H C -0.201 175.076 175.328 -0.085 0.000 1.162 193 H CA -0.696 55.274 56.048 -0.129 0.000 1.181 193 H CB 2.609 32.291 29.762 -0.133 0.000 1.693 193 H HN 0.203 nan 8.280 nan 0.000 0.538 194 R N 2.254 122.813 120.500 0.098 0.000 2.510 194 R HA 0.358 4.700 4.340 0.003 0.000 0.294 194 R C -1.629 174.784 176.300 0.187 0.000 1.056 194 R CA -0.499 55.687 56.100 0.142 0.000 0.918 194 R CB 1.611 32.007 30.300 0.160 0.000 1.187 194 R HN 0.623 nan 8.270 nan 0.000 0.437 195 I N 3.077 123.752 120.570 0.175 0.000 2.441 195 I HA 0.411 4.582 4.170 0.003 0.000 0.295 195 I C -1.005 175.271 176.117 0.265 0.000 0.994 195 I CA -0.447 60.972 61.300 0.197 0.000 1.144 195 I CB 1.610 39.682 38.000 0.121 0.000 1.314 195 I HN 0.703 nan 8.210 nan 0.000 0.445 196 E N 6.743 127.119 120.200 0.293 0.000 2.308 196 E HA 0.419 4.771 4.350 0.003 0.000 0.275 196 E C -1.220 175.518 176.600 0.229 0.000 0.890 196 E CA -0.712 55.839 56.400 0.251 0.000 0.754 196 E CB 2.854 32.678 29.700 0.208 0.000 1.207 196 E HN 0.496 nan 8.360 nan 0.000 0.426 197 I N 4.100 124.787 120.570 0.195 0.000 2.396 197 I HA 0.020 4.192 4.170 0.003 0.000 0.289 197 I C 1.016 177.191 176.117 0.096 0.000 1.056 197 I CA 0.203 61.597 61.300 0.157 0.000 1.365 197 I CB 0.544 38.648 38.000 0.175 0.000 1.407 197 I HN 0.525 nan 8.210 nan 0.000 0.509 198 L N 5.993 127.258 121.223 0.070 0.000 2.253 198 L HA 0.324 4.666 4.340 0.003 0.000 0.205 198 L C 1.054 177.917 176.870 -0.011 0.000 1.078 198 L CA 0.121 54.974 54.840 0.022 0.000 0.805 198 L CB -0.272 41.796 42.059 0.015 0.000 0.963 198 L HN 0.701 nan 8.230 nan 0.000 0.459 199 G N 0.002 108.787 108.800 -0.025 0.000 2.704 199 G HA2 0.533 4.495 3.960 0.003 0.000 0.293 199 G HA3 0.533 4.495 3.960 0.003 0.000 0.293 199 G C -1.867 172.951 174.900 -0.137 0.000 1.421 199 G CA -0.495 44.560 45.100 -0.075 0.000 0.870 199 G HN 0.308 nan 8.290 nan 0.000 0.492 200 N N -0.446 118.122 118.700 -0.220 0.000 3.265 200 N HA 0.341 5.083 4.740 0.003 0.000 0.235 200 N C -1.373 173.901 175.510 -0.393 0.000 1.343 200 N CA -0.974 51.847 53.050 -0.381 0.000 0.904 200 N CB 1.702 39.769 38.487 -0.700 0.000 1.492 200 N HN 0.557 nan 8.380 nan 0.000 0.504 201 D N -0.371 119.792 120.400 -0.396 0.000 2.432 201 D HA 0.143 4.785 4.640 0.003 0.000 0.258 201 D C 0.884 176.945 176.300 -0.399 0.000 1.146 201 D CA -0.207 53.608 54.000 -0.309 0.000 1.015 201 D CB 1.208 41.888 40.800 -0.200 0.000 1.107 201 D HN 0.660 nan 8.370 nan 0.000 0.529 202 S N -0.128 115.425 115.700 -0.245 0.000 2.392 202 S HA -0.243 4.229 4.470 0.003 0.000 0.232 202 S C 0.850 175.372 174.600 -0.130 0.000 1.041 202 S CA 1.402 59.491 58.200 -0.185 0.000 1.026 202 S CB -0.217 62.920 63.200 -0.106 0.000 0.845 202 S HN 0.542 nan 8.310 nan 0.000 0.465 203 D N -0.607 119.729 120.400 -0.107 0.000 2.433 203 D HA 0.222 4.864 4.640 0.003 0.000 0.211 203 D C -0.534 175.830 176.300 0.107 0.000 1.114 203 D CA -0.156 53.850 54.000 0.010 0.000 0.837 203 D CB 0.069 40.850 40.800 -0.032 0.000 0.984 203 D HN 0.488 nan 8.370 nan 0.000 0.505 204 Y N -0.080 120.101 120.300 -0.199 0.000 4.032 204 Y HA -0.297 4.254 4.550 0.003 0.000 0.230 204 Y C 1.146 176.896 175.900 -0.250 0.000 1.202 204 Y CA 0.345 58.250 58.100 -0.325 0.000 1.878 204 Y CB -2.794 35.389 38.460 -0.461 0.000 1.586 204 Y HN 0.100 nan 8.280 nan 0.000 0.673 205 N N 0.442 119.109 118.700 -0.056 0.000 2.166 205 N HA -0.111 4.630 4.740 0.003 0.000 0.186 205 N C 0.064 175.558 175.510 -0.027 0.000 1.019 205 N CA 1.217 54.257 53.050 -0.017 0.000 0.856 205 N CB 0.051 38.527 38.487 -0.019 0.000 0.993 205 N HN 0.123 nan 8.380 nan 0.000 0.426 206 K N 1.267 121.613 120.400 -0.091 0.000 2.413 206 K HA 0.429 4.751 4.320 0.003 0.000 0.257 206 K C -1.271 175.236 176.600 -0.154 0.000 0.946 206 K CA -0.438 55.800 56.287 -0.082 0.000 0.823 206 K CB 2.698 35.159 32.500 -0.065 0.000 1.109 206 K HN -0.232 nan 8.250 nan 0.000 0.427 207 V N 2.367 122.205 119.914 -0.127 0.000 2.638 207 V HA 0.349 4.470 4.120 0.003 0.000 0.306 207 V C -0.237 175.839 176.094 -0.030 0.000 1.052 207 V CA -0.995 61.213 62.300 -0.154 0.000 0.885 207 V CB 2.333 33.946 31.823 -0.351 0.000 0.999 207 V HN 0.587 nan 8.190 nan 0.000 0.424 208 K N 3.882 124.271 120.400 -0.018 0.000 2.234 208 K HA 0.671 4.992 4.320 0.003 0.000 0.277 208 K C -1.470 175.178 176.600 0.080 0.000 1.038 208 K CA -0.551 55.756 56.287 0.033 0.000 0.888 208 K CB 1.293 33.804 32.500 0.019 0.000 1.091 208 K HN 0.535 nan 8.250 nan 0.000 0.467 209 L N 5.409 126.703 121.223 0.119 0.000 2.386 209 L HA 0.456 4.797 4.340 0.003 0.000 0.271 209 L C -1.826 175.158 176.870 0.189 0.000 0.993 209 L CA -0.640 54.300 54.840 0.168 0.000 0.819 209 L CB 1.445 43.617 42.059 0.188 0.000 1.294 209 L HN 0.657 nan 8.230 nan 0.000 0.414 210 Y N 3.698 124.039 120.300 0.067 0.000 2.462 210 Y HA 0.646 5.198 4.550 0.003 0.000 0.346 210 Y C -1.039 174.903 175.900 0.071 0.000 0.976 210 Y CA -0.434 57.694 58.100 0.047 0.000 1.044 210 Y CB 1.567 40.051 38.460 0.040 0.000 1.230 210 Y HN 0.735 nan 8.280 nan 0.000 0.455 211 E N 4.626 124.511 120.200 -0.524 0.000 2.317 211 E HA 0.238 4.589 4.350 0.003 0.000 0.270 211 E C -2.008 174.233 176.600 -0.597 0.000 0.885 211 E CA -0.856 55.326 56.400 -0.365 0.000 0.760 211 E CB 1.821 31.447 29.700 -0.123 0.000 1.227 211 E HN 0.942 nan 8.360 nan 0.000 0.434 212 H N 1.202 120.091 119.070 -0.301 0.000 2.667 212 H HA 0.705 5.263 4.556 0.003 0.000 0.353 212 H C -1.837 173.441 175.328 -0.082 0.000 1.072 212 H CA -0.656 55.297 56.048 -0.158 0.000 1.214 212 H CB 1.680 31.480 29.762 0.065 0.000 1.600 212 H HN 0.514 nan 8.280 nan 0.000 0.527 213 A N 4.592 127.399 122.820 -0.021 0.000 2.488 213 A HA 0.556 4.878 4.320 0.003 0.000 0.298 213 A C -1.643 175.786 177.584 -0.257 0.000 1.044 213 A CA -0.524 51.345 52.037 -0.279 0.000 0.693 213 A CB 1.747 20.550 19.000 -0.329 0.000 1.272 213 A HN 0.400 nan 8.150 nan 0.000 0.402 214 V N 1.634 121.335 119.914 -0.355 0.000 2.569 214 V HA 0.679 4.800 4.120 0.003 0.000 0.301 214 V C 0.501 176.396 176.094 -0.332 0.000 1.044 214 V CA -0.319 61.812 62.300 -0.281 0.000 0.874 214 V CB 1.502 33.201 31.823 -0.207 0.000 1.002 214 V HN 1.432 nan 8.190 nan 0.000 0.424 215 A N 5.851 128.395 122.820 -0.461 0.000 2.340 215 A HA 0.955 5.277 4.320 0.003 0.000 0.268 215 A C 0.149 177.549 177.584 -0.308 0.000 1.100 215 A CA -0.294 51.432 52.037 -0.517 0.000 0.803 215 A CB 0.607 18.854 19.000 -1.257 0.000 1.043 215 A HN 1.063 nan 8.150 nan 0.000 0.488 216 R N 0.033 120.433 120.500 -0.167 0.000 2.728 216 R HA 0.550 4.891 4.340 0.003 0.000 0.274 216 R C -1.735 174.564 176.300 -0.002 0.000 1.030 216 R CA -0.869 55.169 56.100 -0.103 0.000 0.876 216 R CB 0.446 30.739 30.300 -0.012 0.000 1.259 216 R HN 0.479 nan 8.270 nan 0.000 0.468 217 Y N 0.124 120.530 120.300 0.176 0.000 2.418 217 Y HA 0.394 4.946 4.550 0.003 0.000 0.327 217 Y C 1.235 177.291 175.900 0.260 0.000 1.309 217 Y CA -0.550 57.709 58.100 0.265 0.000 1.423 217 Y CB 0.928 39.475 38.460 0.146 0.000 1.423 217 Y HN 0.679 nan 8.280 nan 0.000 0.532 218 S N 2.243 118.231 115.700 0.480 0.000 2.563 218 S HA 0.029 4.500 4.470 0.003 0.000 0.284 218 S C -1.431 173.228 174.600 0.098 0.000 1.331 218 S CA -1.007 57.291 58.200 0.165 0.000 1.047 218 S CB 0.150 63.450 63.200 0.167 0.000 0.859 218 S HN 0.523 nan 8.310 nan 0.000 0.514 219 P HA 0.176 nan 4.420 nan 0.000 0.245 219 P C -0.338 176.963 177.300 0.002 0.000 1.206 219 P CA 0.316 63.419 63.100 0.006 0.000 0.781 219 P CB 0.007 31.690 31.700 -0.028 0.000 0.994 220 L N 2.846 124.069 121.223 -0.001 0.000 2.276 220 L HA 0.375 4.717 4.340 0.003 0.000 0.286 220 L C -1.851 175.019 176.870 0.000 0.000 1.061 220 L CA -2.203 52.634 54.840 -0.005 0.000 0.807 220 L CB 0.328 42.380 42.059 -0.011 0.000 1.177 220 L HN -0.125 nan 8.230 nan 0.000 0.429 221 P HA 0.055 nan 4.420 nan 0.000 0.271 221 P C -0.283 177.005 177.300 -0.020 0.000 1.216 221 P CA -0.283 62.805 63.100 -0.020 0.000 0.776 221 P CB 1.312 32.997 31.700 -0.025 0.000 0.881 222 S N 1.661 117.342 115.700 -0.031 0.000 2.562 222 S HA 0.014 4.486 4.470 0.003 0.000 0.281 222 S C 1.115 175.701 174.600 -0.024 0.000 1.333 222 S CA -0.298 57.887 58.200 -0.025 0.000 1.052 222 S CB 0.194 63.372 63.200 -0.037 0.000 0.884 222 S HN 0.308 nan 8.310 nan 0.000 0.506 223 Q N 2.355 122.152 119.800 -0.005 0.000 2.376 223 Q HA 0.169 4.511 4.340 0.003 0.000 0.206 223 Q C 0.146 176.163 176.000 0.028 0.000 0.921 223 Q CA 0.403 56.210 55.803 0.006 0.000 0.911 223 Q CB -0.065 28.681 28.738 0.013 0.000 1.032 223 Q HN 0.579 nan 8.270 nan 0.000 0.510 224 V N 2.135 122.072 119.914 0.038 0.000 2.455 224 V HA 0.018 4.140 4.120 0.003 0.000 0.273 224 V C 0.524 176.694 176.094 0.126 0.000 1.045 224 V CA -0.815 61.537 62.300 0.087 0.000 0.976 224 V CB -0.388 31.482 31.823 0.077 0.000 0.993 224 V HN 0.364 nan 8.190 nan 0.000 0.475 225 W N 0.000 121.295 121.300 -0.009 0.000 2.388 225 W HA 0.000 4.660 4.660 0.001 0.000 0.303 225 W CA 0.000 57.339 57.345 -0.009 0.000 1.226 225 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 225 W HN 0.000 nan 8.180 nan 0.000 0.535