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 2okw_1_D DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.634 176.870 -0.393 0.000 1.165 7 L CA 0.000 54.620 54.840 -0.366 0.000 0.813 7 L CB 0.000 41.728 42.059 -0.552 0.000 0.961 8 F N 0.298 120.256 119.950 0.014 0.000 2.735 8 F HA 0.172 4.699 4.527 0.000 0.000 0.304 8 F C 1.943 177.766 175.800 0.038 0.000 1.119 8 F CA 0.483 58.518 58.000 0.059 0.000 1.280 8 F CB 0.040 39.040 39.000 0.000 0.000 0.994 8 F HN -0.077 nan 8.300 nan 0.000 0.520 9 T N -2.730 111.899 114.554 0.125 0.000 2.915 9 T HA 0.182 4.532 4.350 0.000 0.000 0.269 9 T C 1.370 176.100 174.700 0.049 0.000 1.071 9 T CA 1.006 63.146 62.100 0.067 0.000 1.132 9 T CB -0.166 68.719 68.868 0.029 0.000 0.878 9 T HN 0.292 nan 8.240 nan 0.000 0.479 10 G N 0.555 109.397 108.800 0.070 0.000 3.211 10 G HA2 0.555 4.515 3.960 0.000 0.000 0.167 10 G HA3 0.555 4.515 3.960 0.000 0.000 0.167 10 G C -1.102 173.868 174.900 0.117 0.000 1.212 10 G CA -0.635 44.508 45.100 0.072 0.000 0.928 10 G HN 0.217 nan 8.290 nan 0.000 0.607 11 V N 0.589 120.564 119.914 0.103 0.000 2.461 11 V HA 0.445 4.565 4.120 0.000 0.000 0.275 11 V C -0.217 175.942 176.094 0.109 0.000 1.047 11 V CA -0.340 62.023 62.300 0.105 0.000 0.955 11 V CB 1.046 32.910 31.823 0.068 0.000 0.988 11 V HN 0.350 nan 8.190 nan 0.000 0.471 12 V N 7.788 127.795 119.914 0.155 0.000 2.448 12 V HA 0.413 4.533 4.120 0.000 0.000 0.295 12 V C -2.148 173.995 176.094 0.081 0.000 1.025 12 V CA -1.883 60.525 62.300 0.181 0.000 0.859 12 V CB 2.110 34.157 31.823 0.373 0.000 0.988 12 V HN 0.736 nan 8.190 nan 0.000 0.431 13 P HA 0.340 nan 4.420 nan 0.000 0.271 13 P C -0.875 176.413 177.300 -0.020 0.000 1.218 13 P CA 0.080 63.173 63.100 -0.011 0.000 0.780 13 P CB 1.259 32.960 31.700 0.001 0.000 0.901 14 I N 2.254 122.776 120.570 -0.081 0.000 2.608 14 I HA 0.433 4.603 4.170 0.000 0.000 0.295 14 I C -0.266 175.807 176.117 -0.074 0.000 1.049 14 I CA -1.089 60.166 61.300 -0.075 0.000 1.063 14 I CB 2.174 40.087 38.000 -0.145 0.000 1.248 14 I HN 0.197 nan 8.210 nan 0.000 0.424 15 L N 7.166 128.365 121.223 -0.040 0.000 2.410 15 L HA 0.737 5.077 4.340 0.000 0.000 0.270 15 L C -1.502 175.378 176.870 0.015 0.000 0.983 15 L CA -0.362 54.461 54.840 -0.027 0.000 0.822 15 L CB 1.914 43.963 42.059 -0.017 0.000 1.285 15 L HN 0.330 nan 8.230 nan 0.000 0.409 16 V N 3.913 123.856 119.914 0.049 0.000 2.540 16 V HA 0.664 4.784 4.120 0.000 0.000 0.302 16 V C -0.760 175.423 176.094 0.148 0.000 1.035 16 V CA -0.560 61.823 62.300 0.139 0.000 0.873 16 V CB 1.700 33.711 31.823 0.314 0.000 0.992 16 V HN 0.711 nan 8.190 nan 0.000 0.428 17 E N 4.251 124.522 120.200 0.117 0.000 2.224 17 E HA 0.583 4.933 4.350 0.000 0.000 0.265 17 E C -1.291 175.358 176.600 0.082 0.000 0.878 17 E CA -0.421 56.037 56.400 0.096 0.000 0.759 17 E CB 3.007 32.740 29.700 0.055 0.000 1.164 17 E HN 0.641 nan 8.360 nan 0.000 0.414 18 L N 2.597 123.867 121.223 0.079 0.000 2.410 18 L HA 0.484 4.824 4.340 0.000 0.000 0.270 18 L C -1.284 175.544 176.870 -0.070 0.000 0.983 18 L CA -0.561 54.290 54.840 0.019 0.000 0.822 18 L CB 1.598 43.690 42.059 0.056 0.000 1.285 18 L HN 0.250 nan 8.230 nan 0.000 0.409 19 D N 4.122 124.434 120.400 -0.147 0.000 2.344 19 D HA 0.588 5.228 4.640 0.000 0.000 0.239 19 D C -0.327 175.716 176.300 -0.427 0.000 1.064 19 D CA -0.007 53.844 54.000 -0.249 0.000 0.829 19 D CB 2.281 42.989 40.800 -0.153 0.000 1.129 19 D HN 0.737 nan 8.370 nan 0.000 0.506 20 G N 0.742 109.032 108.800 -0.850 0.000 2.533 20 G HA2 0.492 4.452 3.960 0.000 0.000 0.304 20 G HA3 0.492 4.452 3.960 0.000 0.000 0.304 20 G C -1.394 173.002 174.900 -0.840 0.000 1.263 20 G CA -0.449 43.999 45.100 -1.086 0.000 0.964 20 G HN 0.284 nan 8.290 nan 0.000 0.479 21 D N 0.188 120.354 120.400 -0.390 0.000 2.613 21 D HA 0.359 4.999 4.640 0.000 0.000 0.230 21 D C -1.355 174.970 176.300 0.041 0.000 1.365 21 D CA -0.212 53.722 54.000 -0.110 0.000 0.976 21 D CB 1.895 42.642 40.800 -0.089 0.000 1.415 21 D HN 0.178 nan 8.370 nan 0.000 0.589 22 V N 4.522 124.537 119.914 0.169 0.000 2.407 22 V HA 0.310 4.430 4.120 0.000 0.000 0.291 22 V C 0.347 176.564 176.094 0.206 0.000 1.018 22 V CA -0.763 61.636 62.300 0.165 0.000 0.842 22 V CB 1.185 33.039 31.823 0.052 0.000 0.996 22 V HN 0.675 nan 8.190 nan 0.000 0.426 23 N N 4.145 122.968 118.700 0.205 0.000 2.721 23 N HA -0.221 4.519 4.740 0.000 0.000 0.249 23 N C 1.167 176.669 175.510 -0.015 0.000 1.072 23 N CA 1.853 54.999 53.050 0.162 0.000 0.710 23 N CB -0.980 37.656 38.487 0.248 0.000 0.993 23 N HN 1.426 nan 8.380 nan 0.000 0.547 24 G N -2.220 106.562 108.800 -0.031 0.000 2.225 24 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 24 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 24 G C -0.155 174.638 174.900 -0.177 0.000 0.988 24 G CA 0.359 45.378 45.100 -0.135 0.000 0.625 24 G HN 0.693 nan 8.290 nan 0.000 0.527 25 H N 1.796 120.896 119.070 0.050 0.000 2.934 25 H HA 0.508 5.064 4.556 0.000 0.000 0.273 25 H C 0.538 175.949 175.328 0.137 0.000 1.121 25 H CA 0.128 56.219 56.048 0.072 0.000 1.451 25 H CB 0.578 30.370 29.762 0.049 0.000 1.469 25 H HN 0.279 nan 8.280 nan 0.000 0.476 26 K N 4.069 124.567 120.400 0.164 0.000 2.205 26 K HA 0.377 4.697 4.320 0.000 0.000 0.279 26 K C -0.726 175.982 176.600 0.179 0.000 1.027 26 K CA -0.467 55.864 56.287 0.074 0.000 0.932 26 K CB 0.941 33.438 32.500 -0.005 0.000 1.032 26 K HN 0.476 nan 8.250 nan 0.000 0.466 27 F N -2.231 117.698 119.950 -0.036 0.000 2.711 27 F HA 0.600 5.127 4.527 0.000 0.000 0.313 27 F C -1.093 174.681 175.800 -0.043 0.000 1.141 27 F CA -1.021 56.951 58.000 -0.046 0.000 0.941 27 F CB 1.451 40.398 39.000 -0.090 0.000 1.349 27 F HN 0.230 nan 8.300 nan 0.000 0.464 28 S N 0.842 116.632 115.700 0.149 0.000 2.536 28 S HA 0.811 5.281 4.470 0.000 0.000 0.287 28 S C -1.491 173.235 174.600 0.211 0.000 1.101 28 S CA -0.727 57.517 58.200 0.074 0.000 0.950 28 S CB 2.086 65.312 63.200 0.044 0.000 1.056 28 S HN 0.639 nan 8.310 nan 0.000 0.481 29 V N 2.199 122.235 119.914 0.203 0.000 2.656 29 V HA 0.654 4.774 4.120 0.000 0.000 0.307 29 V C -0.542 175.716 176.094 0.273 0.000 1.051 29 V CA -0.505 61.973 62.300 0.297 0.000 0.893 29 V CB 2.233 34.259 31.823 0.339 0.000 0.999 29 V HN 0.873 nan 8.190 nan 0.000 0.426 30 S N 2.191 118.069 115.700 0.297 0.000 2.500 30 S HA 0.851 5.321 4.470 0.000 0.000 0.301 30 S C 0.052 174.788 174.600 0.227 0.000 1.092 30 S CA -0.518 57.811 58.200 0.214 0.000 1.030 30 S CB 1.890 65.166 63.200 0.126 0.000 1.031 30 S HN 1.114 nan 8.310 nan 0.000 0.483 31 G N 1.442 110.321 108.800 0.131 0.000 2.571 31 G HA2 0.717 4.677 3.960 0.000 0.000 0.304 31 G HA3 0.717 4.677 3.960 0.000 0.000 0.304 31 G C -1.502 173.251 174.900 -0.245 0.000 1.314 31 G CA -0.572 44.390 45.100 -0.229 0.000 0.975 31 G HN 0.571 nan 8.290 nan 0.000 0.485 32 E N -0.412 119.575 120.200 -0.355 0.000 2.366 32 E HA 0.683 5.033 4.350 0.000 0.000 0.278 32 E C -0.011 176.424 176.600 -0.275 0.000 0.923 32 E CA -0.558 55.702 56.400 -0.232 0.000 0.761 32 E CB 2.738 32.350 29.700 -0.146 0.000 1.231 32 E HN 0.950 nan 8.360 nan 0.000 0.443 33 G N 1.453 110.126 108.800 -0.212 0.000 2.441 33 G HA2 0.330 4.290 3.960 0.000 0.000 0.225 33 G HA3 0.330 4.290 3.960 0.000 0.000 0.225 33 G C -1.627 173.163 174.900 -0.184 0.000 1.200 33 G CA -0.486 44.490 45.100 -0.207 0.000 0.947 33 G HN 0.574 nan 8.290 nan 0.000 0.484 34 E N -1.374 118.694 120.200 -0.220 0.000 2.412 34 E HA 0.617 4.968 4.350 0.000 0.000 0.279 34 E C -0.608 175.765 176.600 -0.378 0.000 0.984 34 E CA -0.871 55.390 56.400 -0.231 0.000 0.788 34 E CB 1.813 31.438 29.700 -0.125 0.000 1.277 34 E HN 1.284 nan 8.360 nan 0.000 0.455 35 G N 0.445 108.944 108.800 -0.500 0.000 2.591 35 G HA2 0.455 4.415 3.960 0.000 0.000 0.306 35 G HA3 0.455 4.415 3.960 0.000 0.000 0.306 35 G C -1.551 173.306 174.900 -0.071 0.000 1.334 35 G CA -0.487 44.185 45.100 -0.713 0.000 0.981 35 G HN 0.426 nan 8.290 nan 0.000 0.491 36 D N 1.539 121.990 120.400 0.085 0.000 2.404 36 D HA 0.438 5.078 4.640 0.000 0.000 0.267 36 D C 1.263 177.709 176.300 0.243 0.000 1.194 36 D CA -0.152 53.971 54.000 0.206 0.000 0.910 36 D CB 1.323 42.265 40.800 0.237 0.000 1.090 36 D HN 0.360 nan 8.370 nan 0.000 0.511 37 A N 2.113 125.157 122.820 0.372 0.000 2.024 37 A HA -0.158 4.162 4.320 0.000 0.000 0.220 37 A C 2.039 179.669 177.584 0.077 0.000 1.164 37 A CA 1.625 53.821 52.037 0.264 0.000 0.643 37 A CB -0.331 18.804 19.000 0.225 0.000 0.806 37 A HN 0.513 nan 8.150 nan 0.000 0.451 38 T N -1.102 113.402 114.554 -0.084 0.000 2.737 38 T HA -0.175 4.175 4.350 0.000 0.000 0.269 38 T C 1.199 175.706 174.700 -0.321 0.000 1.040 38 T CA 2.011 63.919 62.100 -0.320 0.000 1.142 38 T CB -0.396 68.062 68.868 -0.684 0.000 0.861 38 T HN 0.687 nan 8.240 nan 0.000 0.456 39 Y N -0.279 120.108 120.300 0.146 0.000 2.467 39 Y HA 0.468 5.018 4.550 0.000 0.000 0.250 39 Y C 1.733 177.743 175.900 0.183 0.000 1.155 39 Y CA -0.788 57.403 58.100 0.153 0.000 1.249 39 Y CB -0.231 38.327 38.460 0.163 0.000 1.146 39 Y HN 0.228 nan 8.280 nan 0.000 0.524 40 G N 1.409 110.355 108.800 0.244 0.000 2.246 40 G HA2 -0.334 3.626 3.960 0.000 0.000 0.273 40 G HA3 -0.334 3.626 3.960 0.000 0.000 0.273 40 G C 0.084 175.084 174.900 0.167 0.000 1.055 40 G CA 0.417 45.640 45.100 0.205 0.000 0.851 40 G HN 0.369 nan 8.290 nan 0.000 0.500 41 K N -0.265 120.208 120.400 0.122 0.000 2.221 41 K HA 0.768 5.088 4.320 0.000 0.000 0.258 41 K C -0.093 176.376 176.600 -0.218 0.000 0.944 41 K CA -0.986 55.211 56.287 -0.151 0.000 0.823 41 K CB 0.780 33.243 32.500 -0.062 0.000 1.113 41 K HN 0.160 nan 8.250 nan 0.000 0.431 42 L N 3.041 124.052 121.223 -0.353 0.000 2.365 42 L HA 0.460 4.800 4.340 0.000 0.000 0.273 42 L C -0.625 176.066 176.870 -0.298 0.000 1.000 42 L CA -0.866 53.784 54.840 -0.315 0.000 0.819 42 L CB 2.281 44.195 42.059 -0.242 0.000 1.284 42 L HN 0.800 nan 8.230 nan 0.000 0.418 43 T N 1.440 115.843 114.554 -0.253 0.000 2.906 43 T HA 0.781 5.131 4.350 0.000 0.000 0.302 43 T C -0.778 173.798 174.700 -0.206 0.000 1.002 43 T CA -0.564 61.417 62.100 -0.199 0.000 0.988 43 T CB 0.933 69.706 68.868 -0.158 0.000 0.972 43 T HN 0.322 nan 8.240 nan 0.000 0.447 44 L N 1.677 122.780 121.223 -0.200 0.000 2.415 44 L HA 0.726 5.066 4.340 0.000 0.000 0.256 44 L C -0.640 176.028 176.870 -0.336 0.000 1.010 44 L CA -1.043 53.599 54.840 -0.330 0.000 0.826 44 L CB 2.821 44.607 42.059 -0.456 0.000 1.405 44 L HN 0.622 nan 8.230 nan 0.000 0.410 45 K N 1.279 121.385 120.400 -0.490 0.000 2.471 45 K HA 0.639 4.959 4.320 0.000 0.000 0.252 45 K C -1.935 174.376 176.600 -0.481 0.000 0.938 45 K CA -0.394 55.703 56.287 -0.316 0.000 0.796 45 K CB 1.285 33.685 32.500 -0.167 0.000 1.161 45 K HN 0.339 nan 8.250 nan 0.000 0.425 46 F N 4.406 124.311 119.950 -0.074 0.000 2.495 46 F HA 0.511 5.039 4.527 0.000 0.000 0.327 46 F C 0.071 175.891 175.800 0.033 0.000 1.103 46 F CA -1.026 56.981 58.000 0.011 0.000 0.949 46 F CB 1.337 40.387 39.000 0.083 0.000 1.142 46 F HN 0.166 nan 8.300 nan 0.000 0.457 47 I N 2.107 122.902 120.570 0.375 0.000 2.509 47 I HA 0.173 4.343 4.170 0.000 0.000 0.293 47 I C -0.594 175.820 176.117 0.494 0.000 1.020 47 I CA -0.870 60.651 61.300 0.368 0.000 1.088 47 I CB 1.656 39.771 38.000 0.191 0.000 1.267 47 I HN 0.619 nan 8.210 nan 0.000 0.430 48 C N 6.257 125.872 119.300 0.526 0.000 2.227 48 C HA 0.245 4.705 4.460 0.000 0.000 0.333 48 C C 1.870 176.995 174.990 0.225 0.000 1.145 48 C CA -0.121 59.101 59.018 0.340 0.000 1.643 48 C CB -1.155 26.714 27.740 0.215 0.000 2.185 48 C HN 0.980 nan 8.230 nan 0.000 0.497 49 T N 0.930 115.599 114.554 0.191 0.000 3.072 49 T HA -0.123 4.227 4.350 0.000 0.000 0.266 49 T C 1.267 176.028 174.700 0.102 0.000 1.127 49 T CA 1.692 63.870 62.100 0.130 0.000 1.107 49 T CB -0.457 68.477 68.868 0.109 0.000 0.910 49 T HN 0.834 nan 8.240 nan 0.000 0.513 50 T N -2.260 112.361 114.554 0.113 0.000 3.086 50 T HA 0.606 4.956 4.350 0.000 0.000 0.250 50 T C 1.346 176.092 174.700 0.077 0.000 1.074 50 T CA 0.134 62.289 62.100 0.091 0.000 0.988 50 T CB 0.074 69.007 68.868 0.108 0.000 0.988 50 T HN 0.843 nan 8.240 nan 0.000 0.530 51 G N 1.726 110.574 108.800 0.080 0.000 2.436 51 G HA2 -0.039 3.921 3.960 0.000 0.000 0.205 51 G HA3 -0.039 3.921 3.960 0.000 0.000 0.205 51 G C -1.424 173.506 174.900 0.050 0.000 1.188 51 G CA -0.927 44.209 45.100 0.059 0.000 1.267 51 G HN 0.458 nan 8.290 nan 0.000 0.536 52 K N 0.681 121.087 120.400 0.009 0.000 2.258 52 K HA 0.554 4.875 4.320 0.000 0.000 0.284 52 K C -0.400 176.130 176.600 -0.116 0.000 1.051 52 K CA -0.613 55.651 56.287 -0.037 0.000 0.923 52 K CB 2.197 34.661 32.500 -0.060 0.000 1.046 52 K HN 0.392 nan 8.250 nan 0.000 0.474 53 L N 6.405 127.502 121.223 -0.210 0.000 2.462 53 L HA 0.067 4.407 4.340 0.000 0.000 0.272 53 L C -1.502 175.143 176.870 -0.375 0.000 1.166 53 L CA -1.160 53.392 54.840 -0.479 0.000 0.880 53 L CB 0.555 42.105 42.059 -0.848 0.000 1.142 53 L HN 0.553 nan 8.230 nan 0.000 0.473 54 P HA -0.018 nan 4.420 nan 0.000 0.245 54 P C -0.314 176.700 177.300 -0.476 0.000 1.212 54 P CA 0.565 63.451 63.100 -0.356 0.000 0.774 54 P CB 0.056 31.544 31.700 -0.354 0.000 0.999 55 V N -5.316 114.256 119.914 -0.571 0.000 3.102 55 V HA 0.697 4.818 4.120 0.000 0.000 0.312 55 V C -3.235 172.608 176.094 -0.418 0.000 1.135 55 V CA -3.367 58.569 62.300 -0.608 0.000 1.022 55 V CB 1.476 32.980 31.823 -0.532 0.000 1.056 55 V HN -0.350 nan 8.190 nan 0.000 0.436 56 P HA 0.218 nan 4.420 nan 0.000 0.271 56 P C -0.215 177.057 177.300 -0.047 0.000 1.216 56 P CA 0.218 63.284 63.100 -0.057 0.000 0.776 56 P CB 0.427 32.099 31.700 -0.047 0.000 0.881 57 W N 3.880 125.221 121.300 0.068 0.000 2.342 57 W HA -0.113 4.547 4.660 0.000 0.000 0.297 57 W C -0.695 175.864 176.519 0.067 0.000 1.213 57 W CA 1.463 58.850 57.345 0.070 0.000 1.251 57 W CB -2.308 27.266 29.460 0.191 0.000 1.136 57 W HN 0.563 nan 8.180 nan 0.000 0.526 58 P HA -0.197 nan 4.420 nan 0.000 0.218 58 P C 1.619 179.111 177.300 0.319 0.000 1.148 58 P CA 2.756 66.045 63.100 0.316 0.000 0.822 58 P CB -0.494 31.355 31.700 0.249 0.000 0.784 59 T N -3.798 110.828 114.554 0.120 0.000 3.072 59 T HA -0.017 4.333 4.350 0.000 0.000 0.266 59 T C 1.472 176.461 174.700 0.482 0.000 1.127 59 T CA 0.816 63.093 62.100 0.294 0.000 1.107 59 T CB -0.926 68.046 68.868 0.172 0.000 0.910 59 T HN 0.078 nan 8.240 nan 0.000 0.513 60 L N 0.299 121.692 121.223 0.282 0.000 2.585 60 L HA 0.236 4.576 4.340 0.000 0.000 0.226 60 L C 2.474 179.421 176.870 0.130 0.000 1.113 60 L CA -0.132 54.819 54.840 0.187 0.000 0.876 60 L CB -0.144 41.932 42.059 0.029 0.000 1.072 60 L HN 0.109 nan 8.230 nan 0.000 0.468 61 V N 0.714 120.717 119.914 0.147 0.000 2.231 61 V HA -0.368 3.752 4.120 0.000 0.000 0.250 61 V C 2.814 178.927 176.094 0.032 0.000 1.058 61 V CA 2.858 65.143 62.300 -0.024 0.000 1.022 61 V CB -1.088 30.586 31.823 -0.248 0.000 0.640 61 V HN 0.689 nan 8.190 nan 0.000 0.445 62 T N -3.021 111.653 114.554 0.201 0.000 2.788 62 T HA -0.225 4.125 4.350 0.000 0.000 0.268 62 T C 1.741 176.572 174.700 0.219 0.000 1.044 62 T CA 2.088 64.326 62.100 0.229 0.000 1.139 62 T CB -0.750 68.353 68.868 0.391 0.000 0.867 62 T HN 0.477 nan 8.240 nan 0.000 0.454 63 T N 1.961 116.645 114.554 0.218 0.000 2.812 63 T HA 0.238 4.588 4.350 0.000 0.000 0.264 63 T C 1.009 175.776 174.700 0.111 0.000 1.042 63 T CA 0.500 62.700 62.100 0.167 0.000 1.140 63 T CB -0.409 68.541 68.868 0.136 0.000 0.870 63 T HN 0.315 nan 8.240 nan 0.000 0.445 69 Q N 0.376 120.108 119.800 -0.113 0.000 2.541 69 Q HA -0.073 4.267 4.340 0.000 0.000 0.215 69 Q C 2.024 177.691 176.000 -0.555 0.000 0.977 69 Q CA 1.612 57.112 55.803 -0.505 0.000 0.934 69 Q CB -0.072 27.988 28.738 -1.130 0.000 0.988 69 Q HN 1.122 nan 8.270 nan 0.000 0.521 70 C N -1.622 117.511 119.300 -0.278 0.000 2.449 70 C HA 0.034 4.494 4.460 0.000 0.000 0.283 70 C C 1.554 176.159 174.990 -0.640 0.000 1.453 70 C CA -0.363 58.420 59.018 -0.392 0.000 1.779 70 C CB -1.309 26.210 27.740 -0.370 0.000 1.779 70 C HN 0.247 nan 8.230 nan 0.000 0.546 71 F N 2.039 121.906 119.950 -0.137 0.000 2.732 71 F HA 0.226 4.753 4.527 0.000 0.000 0.303 71 F C 1.496 177.279 175.800 -0.027 0.000 1.110 71 F CA -0.056 57.919 58.000 -0.041 0.000 1.355 71 F CB -0.409 38.611 39.000 0.034 0.000 1.081 71 F HN 0.040 nan 8.300 nan 0.000 0.565 72 S N 0.860 116.608 115.700 0.080 0.000 2.572 72 S HA 0.117 4.587 4.470 0.000 0.000 0.279 72 S C 0.496 175.201 174.600 0.175 0.000 1.341 72 S CA -0.630 57.638 58.200 0.114 0.000 1.043 72 S CB 0.623 63.904 63.200 0.134 0.000 0.887 72 S HN 0.286 nan 8.310 nan 0.000 0.516 73 R N 2.081 122.652 120.500 0.118 0.000 2.210 73 R HA 0.167 4.507 4.340 0.000 0.000 0.338 73 R C -1.649 174.691 176.300 0.066 0.000 1.062 73 R CA -0.169 55.999 56.100 0.114 0.000 0.902 73 R CB 0.042 30.403 30.300 0.101 0.000 1.050 73 R HN 0.569 nan 8.270 nan 0.000 0.461 74 Y N 6.178 126.468 120.300 -0.017 0.000 2.353 74 Y HA 0.317 4.867 4.550 0.000 0.000 0.340 74 Y C -1.778 174.094 175.900 -0.047 0.000 0.972 74 Y CA -2.346 55.728 58.100 -0.044 0.000 1.157 74 Y CB 1.437 39.864 38.460 -0.055 0.000 1.157 74 Y HN 0.621 nan 8.280 nan 0.000 0.495 75 P HA -0.099 nan 4.420 nan 0.000 0.268 75 P C 0.911 178.246 177.300 0.058 0.000 1.208 75 P CA 0.132 63.271 63.100 0.066 0.000 0.777 75 P CB 0.848 32.627 31.700 0.131 0.000 0.875 76 D N 1.183 121.653 120.400 0.116 0.000 2.190 76 D HA -0.225 4.415 4.640 0.000 0.000 0.200 76 D C 1.317 177.674 176.300 0.094 0.000 0.992 76 D CA 1.224 55.278 54.000 0.090 0.000 0.854 76 D CB -0.009 40.844 40.800 0.089 0.000 0.936 76 D HN 0.577 nan 8.370 nan 0.000 0.462 77 H N -0.621 118.476 119.070 0.045 0.000 2.559 77 H HA 0.023 4.579 4.556 0.000 0.000 0.273 77 H C 1.270 176.651 175.328 0.088 0.000 1.000 77 H CA 0.362 56.441 56.048 0.050 0.000 1.195 77 H CB -0.330 29.456 29.762 0.040 0.000 1.368 77 H HN 0.246 nan 8.280 nan 0.000 0.592 78 M N 0.357 119.769 119.600 -0.314 0.000 2.412 78 M HA 0.164 4.644 4.480 0.000 0.000 0.315 78 M C 1.328 177.657 176.300 0.049 0.000 1.092 78 M CA -0.114 55.120 55.300 -0.110 0.000 0.974 78 M CB 0.693 33.133 32.600 -0.268 0.000 1.437 78 M HN 0.004 nan 8.290 nan 0.000 0.524 79 K N 0.742 121.130 120.400 -0.020 0.000 2.280 79 K HA -0.138 4.182 4.320 0.000 0.000 0.202 79 K C 1.436 177.934 176.600 -0.171 0.000 1.047 79 K CA 1.101 57.349 56.287 -0.065 0.000 0.942 79 K CB 0.011 32.481 32.500 -0.049 0.000 0.739 79 K HN 0.503 nan 8.250 nan 0.000 0.457 80 Q N -0.390 119.248 119.800 -0.270 0.000 2.472 80 Q HA -0.061 4.279 4.340 0.000 0.000 0.208 80 Q C 0.625 176.294 176.000 -0.551 0.000 0.958 80 Q CA 0.621 56.177 55.803 -0.412 0.000 0.932 80 Q CB 0.278 28.728 28.738 -0.479 0.000 1.007 80 Q HN 0.454 nan 8.270 nan 0.000 0.508 81 H N -0.809 118.197 119.070 -0.106 0.000 2.592 81 H HA 0.117 4.673 4.556 0.000 0.000 0.279 81 H C -0.303 174.913 175.328 -0.187 0.000 1.089 81 H CA -0.036 55.943 56.048 -0.117 0.000 1.150 81 H CB 0.527 30.168 29.762 -0.202 0.000 1.575 81 H HN 0.075 nan 8.280 nan 0.000 0.547 82 D N 1.077 121.266 120.400 -0.351 0.000 2.522 82 D HA -0.047 4.593 4.640 0.000 0.000 0.218 82 D C 1.025 177.089 176.300 -0.393 0.000 1.149 82 D CA -0.520 53.015 54.000 -0.775 0.000 0.981 82 D CB -0.429 39.806 40.800 -0.941 0.000 1.041 82 D HN 0.109 nan 8.370 nan 0.000 0.518 83 F N 3.127 122.819 119.950 -0.429 0.000 2.134 83 F HA -0.177 4.350 4.527 0.000 0.000 0.299 83 F C 1.253 176.834 175.800 -0.365 0.000 1.097 83 F CA 1.363 59.120 58.000 -0.404 0.000 1.264 83 F CB -0.211 38.486 39.000 -0.504 0.000 1.001 83 F HN 0.172 nan 8.300 nan 0.000 0.479 84 F N 1.305 121.118 119.950 -0.229 0.000 2.063 84 F HA -0.245 4.282 4.527 0.000 0.000 0.298 84 F C 2.416 178.071 175.800 -0.241 0.000 1.109 84 F CA 2.106 59.967 58.000 -0.231 0.000 1.212 84 F CB -1.184 37.764 39.000 -0.087 0.000 0.973 84 F HN -0.093 nan 8.300 nan 0.000 0.480 85 K N 0.120 120.413 120.400 -0.178 0.000 2.103 85 K HA -0.096 4.224 4.320 0.000 0.000 0.204 85 K C 2.290 178.819 176.600 -0.118 0.000 1.052 85 K CA 1.372 57.534 56.287 -0.208 0.000 0.945 85 K CB -0.450 31.836 32.500 -0.355 0.000 0.722 85 K HN 0.338 nan 8.250 nan 0.000 0.443 86 S N 1.184 116.742 115.700 -0.236 0.000 2.419 86 S HA -0.141 4.329 4.470 0.000 0.000 0.235 86 S C 2.117 176.596 174.600 -0.202 0.000 1.019 86 S CA 1.117 59.191 58.200 -0.211 0.000 0.982 86 S CB -0.230 62.825 63.200 -0.243 0.000 0.789 86 S HN 0.284 nan 8.310 nan 0.000 0.490 87 A N 0.916 123.555 122.820 -0.302 0.000 2.208 87 A HA 0.400 4.720 4.320 0.000 0.000 0.209 87 A C 1.032 178.611 177.584 -0.009 0.000 1.161 87 A CA 0.158 52.078 52.037 -0.194 0.000 0.782 87 A CB -0.328 18.492 19.000 -0.300 0.000 0.816 87 A HN 0.485 nan 8.150 nan 0.000 0.477 88 M N 0.044 119.680 119.600 0.060 0.000 2.291 88 M HA 0.220 4.700 4.480 0.000 0.000 0.324 88 M C -1.444 174.903 176.300 0.078 0.000 1.148 88 M CA -2.269 53.130 55.300 0.165 0.000 1.104 88 M CB 0.055 32.899 32.600 0.407 0.000 1.483 88 M HN 0.002 nan 8.290 nan 0.000 0.467 89 P HA 0.011 nan 4.420 nan 0.000 0.240 89 P C 0.549 177.930 177.300 0.136 0.000 1.190 89 P CA 0.904 64.091 63.100 0.144 0.000 0.781 89 P CB 0.215 31.889 31.700 -0.043 0.000 0.931 90 E N 0.309 120.549 120.200 0.066 0.000 2.209 90 E HA 0.048 4.398 4.350 0.000 0.000 0.196 90 E C 1.191 177.815 176.600 0.040 0.000 0.993 90 E CA 0.800 57.229 56.400 0.049 0.000 0.819 90 E CB -0.405 29.316 29.700 0.035 0.000 0.745 90 E HN 0.329 nan 8.360 nan 0.000 0.477 91 G N -0.019 108.803 108.800 0.037 0.000 2.660 91 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 91 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 91 G C -0.938 173.994 174.900 0.053 0.000 1.345 91 G CA -0.336 44.734 45.100 -0.049 0.000 0.877 91 G HN 0.249 nan 8.290 nan 0.000 0.549 92 Y N -3.550 116.811 120.300 0.102 0.000 2.625 92 Y HA 0.756 5.306 4.550 0.000 0.000 0.338 92 Y C -0.236 175.758 175.900 0.157 0.000 1.123 92 Y CA -1.543 56.651 58.100 0.157 0.000 1.046 92 Y CB 0.944 39.559 38.460 0.260 0.000 1.299 92 Y HN 0.795 nan 8.280 nan 0.000 0.464 93 V N 2.530 122.697 119.914 0.421 0.000 2.439 93 V HA 0.412 4.532 4.120 0.000 0.000 0.282 93 V C -0.561 175.757 176.094 0.373 0.000 1.039 93 V CA -0.489 61.990 62.300 0.298 0.000 0.913 93 V CB 1.290 33.227 31.823 0.191 0.000 0.983 93 V HN 0.828 nan 8.190 nan 0.000 0.460 94 Q N 3.644 123.643 119.800 0.331 0.000 2.325 94 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 94 Q C -1.065 175.054 176.000 0.198 0.000 1.020 94 Q CA -0.503 55.480 55.803 0.298 0.000 0.785 94 Q CB 1.719 30.690 28.738 0.387 0.000 1.259 94 Q HN 0.826 nan 8.270 nan 0.000 0.452 95 E N 3.158 123.452 120.200 0.156 0.000 2.238 95 E HA 0.612 4.962 4.350 0.000 0.000 0.267 95 E C -1.026 175.641 176.600 0.113 0.000 0.887 95 E CA -0.867 55.603 56.400 0.117 0.000 0.769 95 E CB 2.334 32.088 29.700 0.090 0.000 1.187 95 E HN 0.422 nan 8.360 nan 0.000 0.416 96 R N 0.682 121.237 120.500 0.092 0.000 2.774 96 R HA 0.554 4.894 4.340 0.000 0.000 0.272 96 R C -1.190 175.116 176.300 0.011 0.000 1.000 96 R CA -0.866 55.278 56.100 0.073 0.000 0.906 96 R CB 2.543 32.902 30.300 0.098 0.000 1.227 96 R HN 0.389 nan 8.270 nan 0.000 0.468 97 T N 2.191 116.719 114.554 -0.043 0.000 2.881 97 T HA 0.504 4.854 4.350 0.000 0.000 0.291 97 T C -0.459 174.039 174.700 -0.336 0.000 0.990 97 T CA -0.485 61.483 62.100 -0.221 0.000 0.976 97 T CB 0.838 69.540 68.868 -0.276 0.000 0.970 97 T HN 0.296 nan 8.240 nan 0.000 0.438 98 I N 3.881 124.180 120.570 -0.451 0.000 2.382 98 I HA 0.418 4.588 4.170 0.000 0.000 0.285 98 I C -0.922 174.804 176.117 -0.651 0.000 1.007 98 I CA -0.749 60.180 61.300 -0.618 0.000 1.142 98 I CB 1.078 38.687 38.000 -0.651 0.000 1.289 98 I HN 0.532 nan 8.210 nan 0.000 0.453 99 F N 5.826 125.575 119.950 -0.336 0.000 2.405 99 F HA 0.407 4.934 4.527 0.000 0.000 0.355 99 F C -0.086 175.501 175.800 -0.355 0.000 1.121 99 F CA -0.460 57.398 58.000 -0.237 0.000 1.112 99 F CB 0.702 39.644 39.000 -0.098 0.000 1.126 99 F HN 0.235 nan 8.300 nan 0.000 0.481 100 F N 3.133 123.086 119.950 0.006 0.000 2.404 100 F HA 0.250 4.777 4.527 0.000 0.000 0.358 100 F C 0.675 176.484 175.800 0.015 0.000 1.120 100 F CA -0.955 57.049 58.000 0.007 0.000 1.144 100 F CB 0.803 39.796 39.000 -0.011 0.000 1.133 100 F HN 0.356 nan 8.300 nan 0.000 0.495 101 K N 4.042 124.532 120.400 0.150 0.000 2.504 101 K HA -0.127 4.193 4.320 0.000 0.000 0.278 101 K C 0.145 176.798 176.600 0.087 0.000 1.025 101 K CA 0.694 57.034 56.287 0.090 0.000 1.093 101 K CB 0.111 32.651 32.500 0.067 0.000 0.873 101 K HN 0.729 nan 8.250 nan 0.000 0.483 102 D N 1.760 122.186 120.400 0.044 0.000 3.012 102 D HA -0.209 4.431 4.640 0.000 0.000 0.222 102 D C -0.408 175.903 176.300 0.019 0.000 1.167 102 D CA 1.342 55.357 54.000 0.025 0.000 0.854 102 D CB -0.487 40.331 40.800 0.030 0.000 1.107 102 D HN 0.679 nan 8.370 nan 0.000 0.421 103 D N -2.062 118.343 120.400 0.009 0.000 2.921 103 D HA 0.520 5.160 4.640 0.000 0.000 0.329 103 D C 0.740 176.879 176.300 -0.267 0.000 1.293 103 D CA 0.245 54.201 54.000 -0.074 0.000 0.964 103 D CB 0.648 41.449 40.800 0.001 0.000 1.435 103 D HN -0.004 nan 8.370 nan 0.000 0.548 104 G N -0.663 107.658 108.800 -0.799 0.000 2.525 104 G HA2 0.439 4.399 3.960 0.000 0.000 0.276 104 G HA3 0.439 4.399 3.960 0.000 0.000 0.276 104 G C -0.368 173.953 174.900 -0.966 0.000 1.388 104 G CA -0.084 44.196 45.100 -1.366 0.000 1.050 104 G HN 0.667 nan 8.290 nan 0.000 0.520 105 N N -3.168 115.122 118.700 -0.684 0.000 2.329 105 N HA 0.451 5.191 4.740 0.000 0.000 0.282 105 N C -1.854 173.820 175.510 0.274 0.000 1.198 105 N CA -0.847 52.123 53.050 -0.132 0.000 0.790 105 N CB 1.530 39.849 38.487 -0.280 0.000 1.579 105 N HN 0.323 nan 8.380 nan 0.000 0.475 106 Y N 0.161 120.580 120.300 0.199 0.000 2.361 106 Y HA 0.524 5.074 4.550 0.000 0.000 0.332 106 Y C -0.043 175.843 175.900 -0.023 0.000 1.101 106 Y CA -0.988 57.219 58.100 0.178 0.000 1.137 106 Y CB 1.697 40.294 38.460 0.227 0.000 1.207 106 Y HN 0.426 nan 8.280 nan 0.000 0.463 107 K N 2.052 122.548 120.400 0.159 0.000 2.463 107 K HA 0.517 4.837 4.320 0.000 0.000 0.255 107 K C -0.801 175.826 176.600 0.046 0.000 0.942 107 K CA -0.624 55.691 56.287 0.046 0.000 0.814 107 K CB 1.902 34.412 32.500 0.017 0.000 1.122 107 K HN 0.773 nan 8.250 nan 0.000 0.425 108 T N 0.019 114.601 114.554 0.046 0.000 2.893 108 T HA 0.566 4.916 4.350 0.000 0.000 0.291 108 T C -0.679 174.055 174.700 0.056 0.000 1.028 108 T CA -1.018 61.108 62.100 0.043 0.000 0.995 108 T CB 2.115 71.021 68.868 0.065 0.000 1.051 108 T HN 0.590 nan 8.240 nan 0.000 0.470 109 R N 1.039 121.569 120.500 0.050 0.000 2.538 109 R HA 0.727 5.067 4.340 0.000 0.000 0.292 109 R C -1.582 174.760 176.300 0.071 0.000 1.008 109 R CA -0.599 55.541 56.100 0.066 0.000 0.896 109 R CB 1.564 31.893 30.300 0.049 0.000 1.187 109 R HN 1.050 nan 8.270 nan 0.000 0.440 110 A N 3.441 126.323 122.820 0.103 0.000 2.498 110 A HA 0.565 4.885 4.320 0.000 0.000 0.298 110 A C -1.335 176.313 177.584 0.108 0.000 1.075 110 A CA -0.776 51.321 52.037 0.101 0.000 0.714 110 A CB 1.874 20.951 19.000 0.127 0.000 1.299 110 A HN 0.749 nan 8.150 nan 0.000 0.407 111 E N 0.660 120.898 120.200 0.062 0.000 2.199 111 E HA 0.520 4.870 4.350 0.000 0.000 0.265 111 E C -1.489 175.084 176.600 -0.045 0.000 0.882 111 E CA -0.675 55.742 56.400 0.027 0.000 0.759 111 E CB 2.319 32.032 29.700 0.020 0.000 1.148 111 E HN 0.329 nan 8.360 nan 0.000 0.412 112 V N 4.281 124.083 119.914 -0.186 0.000 2.407 112 V HA 0.446 4.566 4.120 0.000 0.000 0.291 112 V C -0.203 175.669 176.094 -0.370 0.000 1.018 112 V CA -0.553 61.552 62.300 -0.324 0.000 0.842 112 V CB 1.168 32.649 31.823 -0.570 0.000 0.996 112 V HN 0.687 nan 8.190 nan 0.000 0.426 113 K N 3.245 123.504 120.400 -0.235 0.000 2.615 113 K HA 0.562 4.882 4.320 0.000 0.000 0.291 113 K C -1.635 174.869 176.600 -0.160 0.000 1.017 113 K CA -0.935 55.261 56.287 -0.152 0.000 0.882 113 K CB 1.421 33.889 32.500 -0.053 0.000 1.522 113 K HN 0.198 nan 8.250 nan 0.000 0.412 114 F N 1.482 121.393 119.950 -0.066 0.000 2.427 114 F HA 0.236 4.763 4.527 0.000 0.000 0.352 114 F C 0.070 175.843 175.800 -0.044 0.000 1.100 114 F CA 0.311 58.272 58.000 -0.064 0.000 1.191 114 F CB 1.269 40.212 39.000 -0.095 0.000 1.128 114 F HN 0.432 nan 8.300 nan 0.000 0.533 115 E N 2.643 122.921 120.200 0.130 0.000 2.331 115 E HA 0.451 4.801 4.350 0.000 0.000 0.243 115 E C 0.463 177.119 176.600 0.093 0.000 0.925 115 E CA -0.259 56.188 56.400 0.077 0.000 0.760 115 E CB 1.102 30.819 29.700 0.029 0.000 1.254 115 E HN 0.864 nan 8.360 nan 0.000 0.419 116 G N 3.292 112.146 108.800 0.090 0.000 2.527 116 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 116 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 116 G C 0.385 175.352 174.900 0.111 0.000 1.175 116 G CA 0.092 45.230 45.100 0.064 0.000 0.962 116 G HN 0.588 nan 8.290 nan 0.000 0.560 117 D N 1.212 121.665 120.400 0.089 0.000 2.355 117 D HA 0.135 4.775 4.640 0.000 0.000 0.218 117 D C 1.050 177.482 176.300 0.220 0.000 1.004 117 D CA 1.381 55.449 54.000 0.114 0.000 0.880 117 D CB -0.023 40.808 40.800 0.051 0.000 0.911 117 D HN 0.349 nan 8.370 nan 0.000 0.528 118 T N 1.733 116.391 114.554 0.174 0.000 2.829 118 T HA 0.225 4.575 4.350 0.000 0.000 0.282 118 T C 0.017 174.653 174.700 -0.107 0.000 0.990 118 T CA -0.662 61.480 62.100 0.070 0.000 1.028 118 T CB 2.198 71.078 68.868 0.020 0.000 0.951 118 T HN -0.089 nan 8.240 nan 0.000 0.460 119 L N 5.188 126.232 121.223 -0.298 0.000 2.281 119 L HA 0.510 4.850 4.340 0.000 0.000 0.285 119 L C -0.952 175.801 176.870 -0.196 0.000 1.074 119 L CA -0.190 54.308 54.840 -0.570 0.000 0.817 119 L CB 0.399 42.195 42.059 -0.438 0.000 1.168 119 L HN 0.403 nan 8.230 nan 0.000 0.434 120 V N 5.154 124.961 119.914 -0.179 0.000 2.555 120 V HA 0.395 4.515 4.120 0.000 0.000 0.302 120 V C -0.143 175.920 176.094 -0.052 0.000 1.038 120 V CA -0.891 61.366 62.300 -0.072 0.000 0.887 120 V CB 1.934 33.729 31.823 -0.046 0.000 0.991 120 V HN 0.791 nan 8.190 nan 0.000 0.434 121 N N 3.926 122.630 118.700 0.008 0.000 2.518 121 N HA 0.392 5.132 4.740 0.000 0.000 0.254 121 N C -0.647 174.894 175.510 0.052 0.000 0.979 121 N CA -0.504 52.567 53.050 0.036 0.000 0.930 121 N CB 0.925 39.467 38.487 0.092 0.000 1.152 121 N HN 0.605 nan 8.380 nan 0.000 0.505 122 R N 3.422 123.942 120.500 0.034 0.000 2.265 122 R HA 0.537 4.877 4.340 0.000 0.000 0.328 122 R C -0.489 175.835 176.300 0.040 0.000 0.969 122 R CA -0.595 55.526 56.100 0.035 0.000 0.832 122 R CB 0.990 31.302 30.300 0.019 0.000 1.139 122 R HN 0.496 nan 8.270 nan 0.000 0.457 123 I N 0.673 121.266 120.570 0.037 0.000 2.740 123 I HA 0.345 4.515 4.170 0.000 0.000 0.303 123 I C -0.280 175.830 176.117 -0.012 0.000 1.044 123 I CA -0.759 60.558 61.300 0.028 0.000 1.064 123 I CB 2.209 40.234 38.000 0.042 0.000 1.249 123 I HN 0.505 nan 8.210 nan 0.000 0.433 124 E N 5.380 125.569 120.200 -0.019 0.000 2.218 124 E HA 0.621 4.971 4.350 0.000 0.000 0.263 124 E C -1.919 174.643 176.600 -0.065 0.000 0.879 124 E CA -0.678 55.689 56.400 -0.055 0.000 0.762 124 E CB 2.024 31.704 29.700 -0.034 0.000 1.166 124 E HN 0.649 nan 8.360 nan 0.000 0.415 125 L N 4.089 125.234 121.223 -0.129 0.000 2.362 125 L HA 0.627 4.967 4.340 0.000 0.000 0.275 125 L C -1.474 175.314 176.870 -0.136 0.000 0.998 125 L CA -0.763 53.996 54.840 -0.136 0.000 0.820 125 L CB 1.384 43.316 42.059 -0.211 0.000 1.270 125 L HN 0.393 nan 8.230 nan 0.000 0.415 126 K N 3.245 123.616 120.400 -0.049 0.000 2.426 126 K HA 0.743 5.063 4.320 0.000 0.000 0.254 126 K C -0.838 175.841 176.600 0.132 0.000 0.936 126 K CA -0.337 55.956 56.287 0.010 0.000 0.801 126 K CB 2.022 34.534 32.500 0.020 0.000 1.139 126 K HN 0.651 nan 8.250 nan 0.000 0.424 127 G N 4.582 113.506 108.800 0.207 0.000 2.513 127 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 127 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 127 G C -0.884 174.288 174.900 0.454 0.000 1.277 127 G CA -0.802 44.604 45.100 0.510 0.000 0.955 127 G HN 0.736 nan 8.290 nan 0.000 0.484 128 I N -1.427 119.418 120.570 0.459 0.000 3.095 128 I HA 0.642 4.812 4.170 0.000 0.000 0.310 128 I C -0.524 175.657 176.117 0.106 0.000 1.196 128 I CA -1.029 60.429 61.300 0.265 0.000 0.985 128 I CB 2.674 40.750 38.000 0.127 0.000 1.250 128 I HN 0.464 nan 8.210 nan 0.000 0.446 129 D N 1.260 121.711 120.400 0.084 0.000 2.945 129 D HA -0.194 4.446 4.640 0.000 0.000 0.225 129 D C -0.584 175.650 176.300 -0.110 0.000 1.158 129 D CA 1.159 55.144 54.000 -0.024 0.000 0.805 129 D CB -1.172 39.580 40.800 -0.080 0.000 1.098 129 D HN 0.414 nan 8.370 nan 0.000 0.426 130 F N 0.639 120.604 119.950 0.025 0.000 2.382 130 F HA 0.237 4.764 4.527 0.000 0.000 0.331 130 F C 1.584 177.378 175.800 -0.011 0.000 1.121 130 F CA -0.184 57.808 58.000 -0.014 0.000 1.183 130 F CB 0.653 39.622 39.000 -0.051 0.000 1.207 130 F HN -0.441 nan 8.300 nan 0.000 0.555 131 K N 2.227 122.711 120.400 0.141 0.000 2.312 131 K HA 0.018 4.338 4.320 0.000 0.000 0.287 131 K C 1.087 177.731 176.600 0.073 0.000 1.062 131 K CA 0.028 56.361 56.287 0.077 0.000 0.934 131 K CB 0.946 33.471 32.500 0.041 0.000 1.027 131 K HN 0.751 nan 8.250 nan 0.000 0.478 132 E N 2.221 122.459 120.200 0.063 0.000 2.147 132 E HA -0.247 4.103 4.350 0.000 0.000 0.199 132 E C 0.307 176.913 176.600 0.010 0.000 1.005 132 E CA 1.761 58.188 56.400 0.045 0.000 0.810 132 E CB 0.338 30.067 29.700 0.050 0.000 0.736 132 E HN 0.604 nan 8.360 nan 0.000 0.460 133 D N -0.963 119.445 120.400 0.013 0.000 2.559 133 D HA 0.100 4.740 4.640 0.000 0.000 0.234 133 D C 0.573 176.872 176.300 -0.002 0.000 1.226 133 D CA -0.080 53.922 54.000 0.002 0.000 0.830 133 D CB 0.046 40.852 40.800 0.010 0.000 1.028 133 D HN 0.111 nan 8.370 nan 0.000 0.492 134 G N 0.497 109.295 108.800 -0.003 0.000 2.553 134 G HA2 -0.018 3.942 3.960 0.000 0.000 0.278 134 G HA3 -0.018 3.942 3.960 0.000 0.000 0.278 134 G C 0.938 175.818 174.900 -0.035 0.000 1.349 134 G CA -0.505 44.594 45.100 -0.002 0.000 1.037 134 G HN 0.027 nan 8.290 nan 0.000 0.508 135 N N -0.670 118.012 118.700 -0.031 0.000 2.396 135 N HA -0.081 4.659 4.740 0.000 0.000 0.180 135 N C 1.945 177.368 175.510 -0.144 0.000 1.028 135 N CA 0.484 53.504 53.050 -0.051 0.000 0.893 135 N CB 0.053 38.537 38.487 -0.005 0.000 0.967 135 N HN 0.304 nan 8.380 nan 0.000 0.440 136 I N 0.984 121.428 120.570 -0.211 0.000 2.315 136 I HA -0.056 4.114 4.170 0.000 0.000 0.233 136 I C 2.298 178.120 176.117 -0.492 0.000 1.067 136 I CA 0.561 61.622 61.300 -0.398 0.000 1.376 136 I CB -1.369 36.321 38.000 -0.517 0.000 1.143 136 I HN -0.016 nan 8.210 nan 0.000 0.421 137 L N 0.874 121.867 121.223 -0.384 0.000 2.261 137 L HA -0.121 4.219 4.340 0.000 0.000 0.216 137 L C 2.187 178.862 176.870 -0.324 0.000 1.114 137 L CA 1.289 55.895 54.840 -0.390 0.000 0.777 137 L CB -0.898 41.043 42.059 -0.197 0.000 0.910 137 L HN 0.393 nan 8.230 nan 0.000 0.440 138 G N -2.936 105.738 108.800 -0.209 0.000 3.042 138 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 138 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 138 G C 0.242 175.138 174.900 -0.007 0.000 1.166 138 G CA -0.314 44.740 45.100 -0.076 0.000 0.767 138 G HN 0.522 nan 8.290 nan 0.000 0.546 139 H N -0.165 118.843 119.070 -0.103 0.000 2.604 139 H HA -0.117 4.439 4.556 0.000 0.000 0.324 139 H C 0.563 175.865 175.328 -0.043 0.000 1.068 139 H CA 1.229 57.225 56.048 -0.086 0.000 1.091 139 H CB -0.971 28.739 29.762 -0.087 0.000 1.611 139 H HN 0.471 nan 8.280 nan 0.000 0.387 140 K N 0.861 121.278 120.400 0.027 0.000 2.438 140 K HA 0.291 4.611 4.320 0.000 0.000 0.205 140 K C 0.685 177.313 176.600 0.047 0.000 1.033 140 K CA -0.076 56.234 56.287 0.038 0.000 1.089 140 K CB 1.162 33.674 32.500 0.021 0.000 0.857 140 K HN 0.157 nan 8.250 nan 0.000 0.522 141 L N 2.048 123.300 121.223 0.049 0.000 2.334 141 L HA 0.228 4.568 4.340 0.000 0.000 0.277 141 L C 0.394 177.332 176.870 0.113 0.000 1.075 141 L CA -0.658 54.223 54.840 0.068 0.000 0.804 141 L CB 1.033 43.106 42.059 0.023 0.000 1.174 141 L HN 0.110 nan 8.230 nan 0.000 0.438 142 E N 1.001 121.274 120.200 0.121 0.000 2.398 142 E HA -0.048 4.302 4.350 0.000 0.000 0.263 142 E C -1.006 175.716 176.600 0.204 0.000 1.046 142 E CA -0.230 56.257 56.400 0.145 0.000 0.908 142 E CB 0.627 30.396 29.700 0.115 0.000 0.963 142 E HN 0.346 nan 8.360 nan 0.000 0.431 143 Y N 4.454 124.808 120.300 0.090 0.000 2.570 143 Y HA 0.072 4.622 4.550 0.000 0.000 0.336 143 Y C -0.768 175.202 175.900 0.115 0.000 1.284 143 Y CA -0.294 57.869 58.100 0.104 0.000 1.761 143 Y CB -0.912 37.588 38.460 0.066 0.000 1.724 143 Y HN 0.531 nan 8.280 nan 0.000 0.455 144 N N 0.966 119.654 118.700 -0.020 0.000 3.308 144 N HA 0.369 5.109 4.740 0.000 0.000 0.276 144 N C -2.330 173.285 175.510 0.175 0.000 1.533 144 N CA -1.037 52.016 53.050 0.004 0.000 0.878 144 N CB 1.289 39.808 38.487 0.053 0.000 1.566 144 N HN 0.142 nan 8.380 nan 0.000 0.546 145 Y N -1.008 119.300 120.300 0.013 0.000 2.552 145 Y HA 0.499 5.050 4.550 0.000 0.000 0.337 145 Y C -1.215 174.718 175.900 0.056 0.000 1.094 145 Y CA -0.791 57.359 58.100 0.083 0.000 1.028 145 Y CB 1.958 40.463 38.460 0.074 0.000 1.321 145 Y HN 0.563 nan 8.280 nan 0.000 0.456 146 N N 0.863 119.525 118.700 -0.063 0.000 2.485 146 N HA 0.394 5.134 4.740 0.000 0.000 0.280 146 N C -1.251 174.141 175.510 -0.196 0.000 1.205 146 N CA -0.520 52.429 53.050 -0.168 0.000 0.959 146 N CB 1.835 40.108 38.487 -0.357 0.000 1.206 146 N HN 0.448 nan 8.380 nan 0.000 0.545 147 S N 0.075 115.610 115.700 -0.276 0.000 2.525 147 S HA 0.375 4.845 4.470 0.000 0.000 0.278 147 S C -0.729 173.617 174.600 -0.425 0.000 1.234 147 S CA -0.411 57.688 58.200 -0.170 0.000 1.058 147 S CB 0.226 63.382 63.200 -0.073 0.000 0.983 147 S HN 0.439 nan 8.310 nan 0.000 0.495 148 H N 0.712 119.754 119.070 -0.046 0.000 2.946 148 H HA 0.505 5.061 4.556 0.000 0.000 0.365 148 H C -0.723 174.495 175.328 -0.183 0.000 1.197 148 H CA -0.990 54.988 56.048 -0.117 0.000 1.131 148 H CB 0.917 30.590 29.762 -0.149 0.000 1.849 148 H HN 0.375 nan 8.280 nan 0.000 0.555 149 N N 0.610 119.225 118.700 -0.140 0.000 2.408 149 N HA 0.279 5.019 4.740 0.000 0.000 0.280 149 N C -1.080 174.044 175.510 -0.643 0.000 1.002 149 N CA -0.492 52.343 53.050 -0.358 0.000 0.907 149 N CB 2.215 40.347 38.487 -0.591 0.000 1.161 149 N HN 0.203 nan 8.380 nan 0.000 0.488 150 V N 3.976 123.567 119.914 -0.538 0.000 2.318 150 V HA 0.217 4.337 4.120 0.000 0.000 0.271 150 V C -0.708 175.171 176.094 -0.359 0.000 1.030 150 V CA -0.621 61.356 62.300 -0.539 0.000 0.844 150 V CB -0.547 30.957 31.823 -0.531 0.000 1.015 150 V HN 0.441 nan 8.190 nan 0.000 0.460 151 Y N 5.290 125.619 120.300 0.049 0.000 2.436 151 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 151 Y C 0.484 176.380 175.900 -0.008 0.000 1.008 151 Y CA -0.588 57.529 58.100 0.028 0.000 1.241 151 Y CB 0.346 38.814 38.460 0.015 0.000 1.153 151 Y HN 0.431 nan 8.280 nan 0.000 0.521 152 I N 5.189 125.755 120.570 -0.008 0.000 2.392 152 I HA 0.444 4.614 4.170 0.000 0.000 0.295 152 I C -0.302 175.786 176.117 -0.048 0.000 0.985 152 I CA -0.529 60.715 61.300 -0.093 0.000 1.221 152 I CB 1.240 39.053 38.000 -0.311 0.000 1.366 152 I HN 0.489 nan 8.210 nan 0.000 0.467 153 M N 4.583 124.175 119.600 -0.014 0.000 2.457 153 M HA 0.549 5.029 4.480 0.000 0.000 0.300 153 M C -0.399 175.878 176.300 -0.037 0.000 1.141 153 M CA -0.596 54.706 55.300 0.004 0.000 0.901 153 M CB 2.369 34.978 32.600 0.015 0.000 1.687 153 M HN 0.637 nan 8.290 nan 0.000 0.449 154 A N 1.171 123.980 122.820 -0.017 0.000 2.425 154 A HA 0.267 4.587 4.320 0.000 0.000 0.249 154 A C -0.490 177.053 177.584 -0.069 0.000 1.084 154 A CA -0.039 51.962 52.037 -0.059 0.000 0.781 154 A CB 0.116 19.113 19.000 -0.005 0.000 1.019 154 A HN 0.776 nan 8.150 nan 0.000 0.490 155 D N 1.722 122.054 120.400 -0.114 0.000 2.477 155 D HA 0.219 4.859 4.640 0.000 0.000 0.239 155 D C 0.721 176.987 176.300 -0.056 0.000 1.102 155 D CA -0.282 53.669 54.000 -0.080 0.000 0.901 155 D CB 0.503 41.239 40.800 -0.106 0.000 1.026 155 D HN 0.528 nan 8.370 nan 0.000 0.515 156 K N 1.598 121.983 120.400 -0.026 0.000 2.280 156 K HA -0.166 4.155 4.320 0.000 0.000 0.202 156 K C 1.703 178.300 176.600 -0.005 0.000 1.047 156 K CA 0.721 57.002 56.287 -0.010 0.000 0.942 156 K CB 0.347 32.847 32.500 0.000 0.000 0.739 156 K HN 0.480 nan 8.250 nan 0.000 0.457 157 Q N 1.812 121.607 119.800 -0.008 0.000 1.941 157 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 157 Q C 1.189 177.191 176.000 0.003 0.000 0.982 157 Q CA 1.586 57.389 55.803 -0.001 0.000 0.839 157 Q CB 0.113 28.851 28.738 -0.000 0.000 0.904 157 Q HN 0.198 nan 8.270 nan 0.000 0.427 158 K N 0.546 120.943 120.400 -0.004 0.000 2.487 158 K HA 0.009 4.329 4.320 0.000 0.000 0.192 158 K C 0.186 176.793 176.600 0.012 0.000 1.027 158 K CA 0.423 56.713 56.287 0.006 0.000 1.054 158 K CB -0.059 32.441 32.500 -0.000 0.000 0.824 158 K HN 0.316 nan 8.250 nan 0.000 0.510 159 N N 0.255 118.956 118.700 0.000 0.000 2.758 159 N HA -0.164 4.576 4.740 0.000 0.000 0.248 159 N C -0.433 175.083 175.510 0.010 0.000 1.076 159 N CA 0.874 53.937 53.050 0.022 0.000 0.696 159 N CB -0.958 37.565 38.487 0.059 0.000 0.979 159 N HN 0.461 nan 8.380 nan 0.000 0.550 160 G N -0.791 107.919 108.800 -0.149 0.000 3.137 160 G HA2 0.755 4.715 3.960 0.000 0.000 0.196 160 G HA3 0.755 4.715 3.960 0.000 0.000 0.196 160 G C -0.578 173.925 174.900 -0.662 0.000 1.135 160 G CA -0.239 44.553 45.100 -0.512 0.000 0.803 160 G HN 0.591 nan 8.290 nan 0.000 0.619 161 I N -2.520 117.586 120.570 -0.774 0.000 2.865 161 I HA 0.759 4.929 4.170 0.000 0.000 0.302 161 I C -1.279 174.679 176.117 -0.264 0.000 1.140 161 I CA -1.105 59.891 61.300 -0.507 0.000 1.021 161 I CB 2.683 40.296 38.000 -0.645 0.000 1.233 161 I HN 0.185 nan 8.210 nan 0.000 0.427 162 K N 3.236 123.557 120.400 -0.131 0.000 2.292 162 K HA 0.767 5.087 4.320 0.000 0.000 0.257 162 K C -1.504 175.107 176.600 0.018 0.000 0.940 162 K CA -0.759 55.509 56.287 -0.032 0.000 0.811 162 K CB 2.644 35.143 32.500 -0.001 0.000 1.120 162 K HN 0.515 nan 8.250 nan 0.000 0.428 163 V N 3.190 123.149 119.914 0.075 0.000 2.588 163 V HA 0.424 4.544 4.120 0.000 0.000 0.304 163 V C -0.680 175.496 176.094 0.137 0.000 1.042 163 V CA -1.047 61.342 62.300 0.149 0.000 0.877 163 V CB 1.942 33.906 31.823 0.236 0.000 0.996 163 V HN 0.761 nan 8.190 nan 0.000 0.425 164 N N 3.531 122.334 118.700 0.172 0.000 2.225 164 N HA 0.832 5.572 4.740 0.000 0.000 0.298 164 N C -1.137 174.512 175.510 0.231 0.000 1.076 164 N CA -0.206 52.848 53.050 0.005 0.000 0.792 164 N CB 3.009 41.466 38.487 -0.051 0.000 1.498 164 N HN 0.709 nan 8.380 nan 0.000 0.474 165 F N -1.501 118.374 119.950 -0.125 0.000 2.878 165 F HA 0.486 5.013 4.527 0.000 0.000 0.322 165 F C -1.715 174.000 175.800 -0.142 0.000 1.154 165 F CA -1.111 56.826 58.000 -0.105 0.000 0.896 165 F CB 1.139 40.030 39.000 -0.181 0.000 1.313 165 F HN 0.048 nan 8.300 nan 0.000 0.451 166 K N 2.341 122.799 120.400 0.097 0.000 2.463 166 K HA 0.592 4.912 4.320 0.000 0.000 0.255 166 K C -1.407 175.171 176.600 -0.037 0.000 0.942 166 K CA -0.823 55.458 56.287 -0.011 0.000 0.814 166 K CB 2.284 34.787 32.500 0.006 0.000 1.122 166 K HN 0.445 nan 8.250 nan 0.000 0.425 167 I N 3.061 123.517 120.570 -0.189 0.000 2.428 167 I HA 0.245 4.415 4.170 0.000 0.000 0.289 167 I C 0.308 176.248 176.117 -0.295 0.000 1.019 167 I CA -0.508 60.489 61.300 -0.506 0.000 1.351 167 I CB 1.064 38.717 38.000 -0.578 0.000 1.412 167 I HN 0.455 nan 8.210 nan 0.000 0.513 168 R N 5.475 125.949 120.500 -0.044 0.000 2.215 168 R HA 0.350 4.690 4.340 0.000 0.000 0.336 168 R C -0.756 175.451 176.300 -0.155 0.000 0.996 168 R CA -0.630 55.444 56.100 -0.044 0.000 0.847 168 R CB 0.884 31.208 30.300 0.040 0.000 1.127 168 R HN 0.450 nan 8.270 nan 0.000 0.465 169 H N 2.347 121.435 119.070 0.029 0.000 2.597 169 H HA 0.187 4.743 4.556 0.000 0.000 0.303 169 H C -0.210 175.140 175.328 0.038 0.000 1.057 169 H CA -0.829 55.231 56.048 0.020 0.000 1.261 169 H CB 0.841 30.665 29.762 0.103 0.000 1.397 169 H HN 0.353 nan 8.280 nan 0.000 0.461 170 N N 3.229 122.010 118.700 0.135 0.000 2.483 170 N HA 0.073 4.813 4.740 0.000 0.000 0.264 170 N C 0.383 175.956 175.510 0.104 0.000 1.197 170 N CA 0.108 53.214 53.050 0.094 0.000 0.927 170 N CB 0.969 39.495 38.487 0.065 0.000 1.065 170 N HN 0.485 nan 8.380 nan 0.000 0.461 171 I N 1.327 121.948 120.570 0.085 0.000 2.488 171 I HA 0.086 4.256 4.170 0.000 0.000 0.299 171 I C 1.560 177.714 176.117 0.062 0.000 0.984 171 I CA -0.486 60.859 61.300 0.075 0.000 1.250 171 I CB 1.164 39.203 38.000 0.065 0.000 1.389 171 I HN 0.477 nan 8.210 nan 0.000 0.488 172 E N 2.414 122.650 120.200 0.060 0.000 2.219 172 E HA -0.280 4.070 4.350 0.000 0.000 0.198 172 E C 1.159 177.785 176.600 0.042 0.000 0.998 172 E CA 1.796 58.228 56.400 0.054 0.000 0.818 172 E CB -0.082 29.649 29.700 0.052 0.000 0.741 172 E HN 0.777 nan 8.360 nan 0.000 0.477 173 D N -1.105 119.318 120.400 0.039 0.000 2.183 173 D HA -0.062 4.578 4.640 0.000 0.000 0.203 173 D C 1.416 177.734 176.300 0.031 0.000 0.969 173 D CA 1.270 55.289 54.000 0.032 0.000 0.842 173 D CB 0.008 40.826 40.800 0.029 0.000 0.957 173 D HN 0.221 nan 8.370 nan 0.000 0.484 174 G N -1.286 107.535 108.800 0.035 0.000 2.370 174 G HA2 -0.146 3.814 3.960 0.000 0.000 0.174 174 G HA3 -0.146 3.814 3.960 0.000 0.000 0.174 174 G C 0.343 175.261 174.900 0.031 0.000 1.002 174 G CA 0.207 45.326 45.100 0.031 0.000 0.730 174 G HN 0.537 nan 8.290 nan 0.000 0.497 175 S N -1.224 114.498 115.700 0.036 0.000 2.590 175 S HA 0.830 5.300 4.470 0.000 0.000 0.282 175 S C -0.056 174.573 174.600 0.048 0.000 1.136 175 S CA 0.145 58.367 58.200 0.037 0.000 1.030 175 S CB 1.586 64.808 63.200 0.037 0.000 1.195 175 S HN 0.804 nan 8.310 nan 0.000 0.506 176 V N 2.026 121.971 119.914 0.052 0.000 2.709 176 V HA 0.483 4.603 4.120 0.000 0.000 0.308 176 V C -1.032 175.116 176.094 0.090 0.000 1.062 176 V CA -0.683 61.657 62.300 0.068 0.000 0.901 176 V CB 1.653 33.504 31.823 0.047 0.000 1.003 176 V HN 0.831 nan 8.190 nan 0.000 0.425 177 Q N 3.841 123.725 119.800 0.139 0.000 2.368 177 Q HA 0.558 4.898 4.340 0.000 0.000 0.256 177 Q C -1.398 174.722 176.000 0.200 0.000 0.980 177 Q CA -0.275 55.640 55.803 0.187 0.000 0.887 177 Q CB 1.311 30.195 28.738 0.242 0.000 1.221 177 Q HN 0.547 nan 8.270 nan 0.000 0.458 178 L N 2.945 124.250 121.223 0.137 0.000 2.350 178 L HA 0.729 5.069 4.340 0.000 0.000 0.275 178 L C -0.347 176.550 176.870 0.045 0.000 1.099 178 L CA -0.084 54.794 54.840 0.065 0.000 0.808 178 L CB 1.370 43.451 42.059 0.037 0.000 1.149 178 L HN 0.807 nan 8.230 nan 0.000 0.442 179 A N 2.200 124.973 122.820 -0.079 0.000 2.466 179 A HA 0.432 4.752 4.320 0.000 0.000 0.291 179 A C -0.834 176.660 177.584 -0.150 0.000 1.234 179 A CA -0.612 51.240 52.037 -0.308 0.000 0.752 179 A CB 0.253 19.031 19.000 -0.370 0.000 1.153 179 A HN 0.590 nan 8.150 nan 0.000 0.458 180 D N 1.743 122.059 120.400 -0.141 0.000 2.336 180 D HA 0.370 5.010 4.640 0.000 0.000 0.249 180 D C -0.350 175.846 176.300 -0.173 0.000 1.213 180 D CA 0.589 54.551 54.000 -0.064 0.000 0.870 180 D CB 0.167 41.033 40.800 0.111 0.000 1.076 180 D HN 0.559 nan 8.370 nan 0.000 0.483 181 H N 2.600 121.306 119.070 -0.606 0.000 2.473 181 H HA 0.354 4.910 4.556 0.000 0.000 0.327 181 H C -0.745 174.081 175.328 -0.838 0.000 1.105 181 H CA -0.192 55.423 56.048 -0.721 0.000 1.280 181 H CB 0.611 29.576 29.762 -1.329 0.000 1.450 181 H HN 0.345 nan 8.280 nan 0.000 0.492 182 Y N 1.382 121.605 120.300 -0.128 0.000 2.332 182 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 182 Y C -0.020 175.871 175.900 -0.015 0.000 0.978 182 Y CA -0.628 57.450 58.100 -0.037 0.000 1.205 182 Y CB 1.442 39.924 38.460 0.036 0.000 1.131 182 Y HN 0.548 nan 8.280 nan 0.000 0.462 183 Q N 3.005 122.862 119.800 0.094 0.000 2.345 183 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 183 Q C -1.512 174.550 176.000 0.104 0.000 1.054 183 Q CA -0.843 55.034 55.803 0.124 0.000 0.835 183 Q CB 1.950 30.797 28.738 0.182 0.000 1.339 183 Q HN 0.705 nan 8.270 nan 0.000 0.447 184 Q N 2.167 122.021 119.800 0.091 0.000 2.331 184 Q HA 0.468 4.808 4.340 0.000 0.000 0.272 184 Q C -1.614 174.410 176.000 0.039 0.000 1.062 184 Q CA -0.838 54.988 55.803 0.040 0.000 0.806 184 Q CB 2.268 31.032 28.738 0.043 0.000 1.312 184 Q HN 0.564 nan 8.270 nan 0.000 0.431 185 N N 0.715 119.380 118.700 -0.057 0.000 2.249 185 N HA 0.571 5.311 4.740 0.000 0.000 0.296 185 N C -1.580 173.890 175.510 -0.067 0.000 1.051 185 N CA -0.436 52.594 53.050 -0.033 0.000 0.815 185 N CB 2.202 40.593 38.487 -0.161 0.000 1.487 185 N HN 0.563 nan 8.380 nan 0.000 0.475 186 T N -1.571 113.079 114.554 0.160 0.000 2.912 186 T HA 0.591 4.941 4.350 0.000 0.000 0.299 186 T C -3.110 171.807 174.700 0.360 0.000 1.052 186 T CA -1.989 60.232 62.100 0.202 0.000 0.996 186 T CB 2.299 71.239 68.868 0.120 0.000 1.070 186 T HN 0.149 nan 8.240 nan 0.000 0.465 187 P HA 0.283 nan 4.420 nan 0.000 0.269 187 P C 0.504 177.916 177.300 0.187 0.000 1.209 187 P CA -0.459 62.811 63.100 0.283 0.000 0.776 187 P CB 1.153 32.975 31.700 0.203 0.000 0.876 188 I N 0.706 121.367 120.570 0.151 0.000 2.585 188 I HA 0.028 4.199 4.170 0.000 0.000 0.254 188 I C 1.684 177.845 176.117 0.074 0.000 1.129 188 I CA 0.693 62.054 61.300 0.102 0.000 1.455 188 I CB -0.540 37.508 38.000 0.079 0.000 1.111 188 I HN 0.424 nan 8.210 nan 0.000 0.433 189 G N 0.272 109.111 108.800 0.066 0.000 2.599 189 G HA2 0.060 4.020 3.960 0.000 0.000 0.264 189 G HA3 0.060 4.020 3.960 0.000 0.000 0.264 189 G C 0.021 174.950 174.900 0.048 0.000 1.200 189 G CA -0.257 44.871 45.100 0.046 0.000 0.896 189 G HN 0.145 nan 8.290 nan 0.000 0.536 190 D N -0.067 120.354 120.400 0.036 0.000 2.360 190 D HA 0.085 4.725 4.640 0.000 0.000 0.210 190 D C 1.586 177.903 176.300 0.029 0.000 1.047 190 D CA 0.235 54.255 54.000 0.035 0.000 0.854 190 D CB 0.442 41.259 40.800 0.027 0.000 0.936 190 D HN 0.415 nan 8.370 nan 0.000 0.514 191 G N 2.366 111.180 108.800 0.022 0.000 2.634 191 G HA2 0.306 4.266 3.960 0.000 0.000 0.255 191 G HA3 0.306 4.266 3.960 0.000 0.000 0.255 191 G C -2.025 172.884 174.900 0.016 0.000 1.205 191 G CA -0.708 44.400 45.100 0.014 0.000 0.884 191 G HN -0.063 nan 8.290 nan 0.000 0.549 192 P HA 0.242 nan 4.420 nan 0.000 0.269 192 P C -0.140 177.158 177.300 -0.003 0.000 1.209 192 P CA 0.027 63.132 63.100 0.009 0.000 0.776 192 P CB 1.213 32.913 31.700 -0.000 0.000 0.876 193 V N -0.005 119.918 119.914 0.014 0.000 3.167 193 V HA 0.559 4.679 4.120 0.000 0.000 0.310 193 V C -0.585 175.523 176.094 0.023 0.000 1.207 193 V CA -1.299 60.995 62.300 -0.010 0.000 1.059 193 V CB 1.760 33.599 31.823 0.027 0.000 1.079 193 V HN 0.287 nan 8.190 nan 0.000 0.446 194 L N 2.238 123.466 121.223 0.007 0.000 2.257 194 L HA 0.499 4.839 4.340 0.000 0.000 0.290 194 L C -0.557 176.389 176.870 0.127 0.000 1.044 194 L CA -0.331 54.520 54.840 0.019 0.000 0.810 194 L CB 1.189 43.205 42.059 -0.072 0.000 1.193 194 L HN 0.474 nan 8.230 nan 0.000 0.425 195 L N 6.314 127.593 121.223 0.094 0.000 2.260 195 L HA 0.438 4.779 4.340 0.000 0.000 0.289 195 L C -1.859 175.077 176.870 0.111 0.000 1.057 195 L CA -1.658 53.234 54.840 0.086 0.000 0.811 195 L CB 1.141 43.228 42.059 0.047 0.000 1.184 195 L HN 0.380 nan 8.230 nan 0.000 0.429 196 P HA 0.217 nan 4.420 nan 0.000 0.279 196 P C -1.009 176.445 177.300 0.258 0.000 1.252 196 P CA -0.590 62.699 63.100 0.315 0.000 0.811 196 P CB 1.488 33.402 31.700 0.357 0.000 1.035 197 D N 0.585 121.123 120.400 0.231 0.000 2.383 197 D HA 0.147 4.787 4.640 0.000 0.000 0.248 197 D C 0.213 176.575 176.300 0.103 0.000 1.170 197 D CA -0.038 54.002 54.000 0.066 0.000 0.977 197 D CB 0.121 40.883 40.800 -0.064 0.000 1.120 197 D HN 0.265 nan 8.370 nan 0.000 0.481 198 N N 1.347 120.100 118.700 0.088 0.000 2.412 198 N HA 0.056 4.796 4.740 0.000 0.000 0.258 198 N C 0.070 175.702 175.510 0.204 0.000 1.236 198 N CA 0.634 53.760 53.050 0.126 0.000 0.882 198 N CB 0.146 38.678 38.487 0.075 0.000 1.066 198 N HN 0.445 nan 8.380 nan 0.000 0.465 199 H N -0.726 118.405 119.070 0.101 0.000 2.863 199 H HA 0.391 4.947 4.556 0.000 0.000 0.274 199 H C -1.380 174.105 175.328 0.263 0.000 1.457 199 H CA -0.846 55.276 56.048 0.122 0.000 1.151 199 H CB 0.593 30.328 29.762 -0.045 0.000 1.844 199 H HN 0.508 nan 8.280 nan 0.000 0.562 200 Y N -0.444 119.838 120.300 -0.029 0.000 2.689 200 Y HA 0.707 5.257 4.550 0.000 0.000 0.333 200 Y C -1.948 173.880 175.900 -0.119 0.000 1.190 200 Y CA -1.518 56.487 58.100 -0.158 0.000 1.063 200 Y CB 1.326 39.703 38.460 -0.139 0.000 1.294 200 Y HN 0.550 nan 8.280 nan 0.000 0.466 201 L N 2.317 123.494 121.223 -0.076 0.000 2.325 201 L HA 0.520 4.860 4.340 0.000 0.000 0.281 201 L C -0.201 176.651 176.870 -0.030 0.000 1.004 201 L CA -1.031 53.726 54.840 -0.139 0.000 0.823 201 L CB 2.059 44.050 42.059 -0.115 0.000 1.236 201 L HN 0.784 nan 8.230 nan 0.000 0.415 202 S N 1.875 117.560 115.700 -0.025 0.000 2.400 202 S HA 0.386 4.856 4.470 0.000 0.000 0.295 202 S C -0.139 174.469 174.600 0.014 0.000 1.113 202 S CA -0.310 57.926 58.200 0.059 0.000 1.064 202 S CB 0.112 63.362 63.200 0.084 0.000 0.990 202 S HN 0.587 nan 8.310 nan 0.000 0.502 203 T N 5.862 120.419 114.554 0.004 0.000 2.797 203 T HA 0.431 4.781 4.350 0.000 0.000 0.279 203 T C -0.642 174.106 174.700 0.081 0.000 0.991 203 T CA -0.580 61.533 62.100 0.021 0.000 0.979 203 T CB 1.385 70.229 68.868 -0.041 0.000 0.943 203 T HN 0.642 nan 8.240 nan 0.000 0.444 204 Q N 1.257 121.122 119.800 0.108 0.000 2.340 204 Q HA 0.588 4.928 4.340 0.000 0.000 0.268 204 Q C -1.300 174.771 176.000 0.119 0.000 1.031 204 Q CA -0.704 55.184 55.803 0.142 0.000 0.804 204 Q CB 1.836 30.684 28.738 0.185 0.000 1.286 204 Q HN 0.671 nan 8.270 nan 0.000 0.448 205 C N 1.749 121.119 119.300 0.118 0.000 2.498 205 C HA 0.864 5.324 4.460 0.000 0.000 0.316 205 C C -0.362 174.656 174.990 0.046 0.000 1.209 205 C CA -0.617 58.402 59.018 0.002 0.000 1.518 205 C CB 1.157 28.754 27.740 -0.238 0.000 2.147 205 C HN 0.842 nan 8.230 nan 0.000 0.483 206 A N 4.112 126.934 122.820 0.005 0.000 2.310 206 A HA 0.764 5.084 4.320 0.000 0.000 0.304 206 A C -0.821 176.731 177.584 -0.053 0.000 1.231 206 A CA -0.288 51.758 52.037 0.014 0.000 0.799 206 A CB 0.381 19.416 19.000 0.058 0.000 1.162 206 A HN 0.884 nan 8.150 nan 0.000 0.486 207 L N 2.721 123.875 121.223 -0.115 0.000 2.307 207 L HA 0.695 5.035 4.340 0.000 0.000 0.282 207 L C 0.600 177.384 176.870 -0.143 0.000 1.051 207 L CA -0.240 54.447 54.840 -0.256 0.000 0.804 207 L CB 1.632 43.310 42.059 -0.634 0.000 1.197 207 L HN 0.919 nan 8.230 nan 0.000 0.431 208 S N 1.956 117.671 115.700 0.025 0.000 2.752 208 S HA 0.670 5.140 4.470 0.000 0.000 0.284 208 S C -1.322 173.396 174.600 0.197 0.000 1.189 208 S CA -1.137 57.176 58.200 0.189 0.000 0.835 208 S CB 2.487 65.739 63.200 0.087 0.000 1.192 208 S HN 0.350 nan 8.310 nan 0.000 0.506 209 K N 0.933 121.399 120.400 0.110 0.000 2.328 209 K HA 0.491 4.811 4.320 0.000 0.000 0.246 209 K C -1.582 175.130 176.600 0.186 0.000 0.955 209 K CA -0.558 55.761 56.287 0.053 0.000 0.817 209 K CB 1.635 34.109 32.500 -0.042 0.000 1.208 209 K HN 0.789 nan 8.250 nan 0.000 0.432 210 D N 3.630 124.277 120.400 0.413 0.000 2.316 210 D HA 0.101 4.741 4.640 0.000 0.000 0.245 210 D C -1.338 175.004 176.300 0.069 0.000 1.171 210 D CA -1.941 52.137 54.000 0.130 0.000 0.856 210 D CB 1.199 41.973 40.800 -0.044 0.000 1.090 210 D HN 0.105 nan 8.370 nan 0.000 0.476 211 P HA -0.135 nan 4.420 nan 0.000 0.218 211 P C 0.318 177.611 177.300 -0.012 0.000 1.146 211 P CA 0.858 63.968 63.100 0.016 0.000 0.813 211 P CB 0.477 32.183 31.700 0.010 0.000 0.778 212 N N -0.356 118.319 118.700 -0.040 0.000 2.235 212 N HA 0.046 4.786 4.740 0.000 0.000 0.209 212 N C 0.171 175.618 175.510 -0.104 0.000 1.122 212 N CA 0.123 53.139 53.050 -0.057 0.000 0.845 212 N CB 0.290 38.747 38.487 -0.049 0.000 1.004 212 N HN 0.234 nan 8.380 nan 0.000 0.499 213 E N 1.116 121.211 120.200 -0.175 0.000 2.174 213 E HA 0.209 4.559 4.350 0.000 0.000 0.282 213 E C 0.498 176.971 176.600 -0.212 0.000 0.992 213 E CA -0.256 55.953 56.400 -0.319 0.000 0.803 213 E CB 0.801 30.015 29.700 -0.811 0.000 1.090 213 E HN -0.265 nan 8.360 nan 0.000 0.396 214 K N 3.195 123.518 120.400 -0.128 0.000 2.352 214 K HA 0.206 4.526 4.320 0.000 0.000 0.194 214 K C 0.211 176.812 176.600 0.002 0.000 1.038 214 K CA 0.177 56.440 56.287 -0.041 0.000 1.023 214 K CB 0.273 32.756 32.500 -0.028 0.000 0.840 214 K HN 0.431 nan 8.250 nan 0.000 0.519 215 R N 1.261 121.754 120.500 -0.012 0.000 2.583 215 R HA 0.103 4.443 4.340 0.000 0.000 0.268 215 R C -0.001 176.424 176.300 0.209 0.000 1.101 215 R CA -0.601 55.542 56.100 0.071 0.000 1.180 215 R CB 0.331 30.666 30.300 0.058 0.000 1.128 215 R HN -0.081 nan 8.270 nan 0.000 0.568 216 D N 1.641 122.188 120.400 0.245 0.000 2.371 216 D HA 0.019 4.659 4.640 0.000 0.000 0.256 216 D C -0.457 176.144 176.300 0.501 0.000 1.193 216 D CA 0.627 54.842 54.000 0.358 0.000 0.881 216 D CB 0.338 41.330 40.800 0.320 0.000 1.143 216 D HN 0.536 nan 8.370 nan 0.000 0.473 217 H N 1.349 120.460 119.070 0.069 0.000 2.918 217 H HA 0.544 5.100 4.556 0.000 0.000 0.303 217 H C -1.555 173.168 175.328 -1.009 0.000 1.380 217 H CA -1.122 54.729 56.048 -0.329 0.000 1.134 217 H CB 1.112 30.777 29.762 -0.161 0.000 1.842 217 H HN 0.406 nan 8.280 nan 0.000 0.533 218 M N 1.983 120.987 119.600 -0.994 0.000 2.284 218 M HA 0.429 4.909 4.480 0.000 0.000 0.281 218 M C -2.136 174.068 176.300 -0.160 0.000 1.083 218 M CA -0.687 54.173 55.300 -0.733 0.000 0.965 218 M CB 1.981 34.011 32.600 -0.950 0.000 1.717 218 M HN 0.373 nan 8.290 nan 0.000 0.479 219 V N 5.147 125.031 119.914 -0.051 0.000 2.427 219 V HA 0.627 4.747 4.120 0.000 0.000 0.286 219 V C -0.876 175.223 176.094 0.008 0.000 1.034 219 V CA -0.674 61.633 62.300 0.012 0.000 0.893 219 V CB 1.546 33.390 31.823 0.035 0.000 0.982 219 V HN 0.760 nan 8.190 nan 0.000 0.452 220 L N 5.978 127.212 121.223 0.019 0.000 2.408 220 L HA 0.756 5.096 4.340 0.000 0.000 0.268 220 L C -1.264 175.571 176.870 -0.057 0.000 0.986 220 L CA -0.493 54.348 54.840 0.001 0.000 0.820 220 L CB 1.812 43.935 42.059 0.105 0.000 1.303 220 L HN 0.601 nan 8.230 nan 0.000 0.411 221 L N 3.984 125.156 121.223 -0.085 0.000 2.356 221 L HA 0.654 4.994 4.340 0.000 0.000 0.277 221 L C -0.920 175.823 176.870 -0.212 0.000 0.996 221 L CA 0.150 54.894 54.840 -0.160 0.000 0.822 221 L CB 1.636 43.647 42.059 -0.079 0.000 1.256 221 L HN 0.791 nan 8.230 nan 0.000 0.413 222 E N 3.454 123.428 120.200 -0.376 0.000 2.266 222 E HA 0.556 4.906 4.350 0.000 0.000 0.268 222 E C -1.860 174.408 176.600 -0.554 0.000 0.879 222 E CA -0.619 55.597 56.400 -0.307 0.000 0.762 222 E CB 1.737 31.331 29.700 -0.177 0.000 1.199 222 E HN 0.493 nan 8.360 nan 0.000 0.422 223 F N 2.104 122.057 119.950 0.005 0.000 2.536 223 F HA 0.412 4.939 4.527 0.000 0.000 0.322 223 F C -0.783 175.023 175.800 0.009 0.000 1.144 223 F CA -0.682 57.329 58.000 0.019 0.000 0.924 223 F CB 1.759 40.770 39.000 0.018 0.000 1.181 223 F HN 0.097 nan 8.300 nan 0.000 0.438 224 V N 2.441 122.451 119.914 0.161 0.000 2.577 224 V HA 0.658 4.778 4.120 0.000 0.000 0.303 224 V C -0.535 175.590 176.094 0.051 0.000 1.042 224 V CA -0.589 61.754 62.300 0.072 0.000 0.872 224 V CB 2.172 34.003 31.823 0.013 0.000 0.998 224 V HN 0.758 nan 8.190 nan 0.000 0.423 225 T N 3.472 118.021 114.554 -0.008 0.000 2.886 225 T HA 0.728 5.078 4.350 0.000 0.000 0.292 225 T C -0.021 174.556 174.700 -0.206 0.000 1.012 225 T CA -0.307 61.752 62.100 -0.068 0.000 0.982 225 T CB 1.856 70.707 68.868 -0.027 0.000 1.018 225 T HN 0.964 nan 8.240 nan 0.000 0.451 226 A N 2.076 124.685 122.820 -0.352 0.000 2.340 226 A HA 0.915 5.235 4.320 0.000 0.000 0.268 226 A C 0.209 177.521 177.584 -0.455 0.000 1.100 226 A CA -0.301 51.420 52.037 -0.528 0.000 0.803 226 A CB 0.247 18.588 19.000 -1.098 0.000 1.043 226 A HN 1.209 nan 8.150 nan 0.000 0.488 227 A N -0.080 122.379 122.820 -0.602 0.000 2.529 227 A HA 0.827 5.147 4.320 0.000 0.000 0.296 227 A C 0.573 177.854 177.584 -0.504 0.000 1.205 227 A CA -0.037 51.675 52.037 -0.542 0.000 0.671 227 A CB 0.210 18.849 19.000 -0.601 0.000 1.301 227 A HN 2.602 nan 8.150 nan 0.000 0.450 228 G N -1.506 107.215 108.800 -0.132 0.000 2.184 228 G HA2 -0.069 3.891 3.960 0.000 0.000 0.206 228 G HA3 -0.069 3.891 3.960 0.000 0.000 0.206 228 G C 0.027 174.990 174.900 0.105 0.000 0.995 228 G CA 0.304 45.502 45.100 0.163 0.000 0.651 228 G HN 1.043 nan 8.290 nan 0.000 0.511 229 I N 0.000 120.601 120.570 0.051 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.335 61.300 0.058 0.000 1.566 229 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494