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 1fmd_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTTTGESADP VTTTVENYGG ETQVQRRHHT DVAFVLDRFV KVTVSDNQHT DATA SEQUENCE LDVMQAHKDN IVGALLRAAT YYFSDLEIAV THTGKLTWVP NGAPVSALNN DATA SEQUENCE TTNPTAYHKG PVTRLALPYT APHRVLATAY TGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXAHLP TSFNFGAVKA ETITELLVRM KRAELYCPRP ILPIQPTGDR DATA SEQUENCE HKQPLVAPAK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 T N 1.255 115.817 114.554 0.013 0.000 2.889 2 T HA 0.796 5.146 4.350 -0.000 0.000 0.291 2 T C 0.101 174.806 174.700 0.009 0.000 0.995 2 T CA -0.644 61.463 62.100 0.011 0.000 1.092 2 T CB 1.510 70.384 68.868 0.010 0.000 0.954 2 T HN 0.493 nan 8.240 nan 0.000 0.506 3 T N 0.514 115.073 114.554 0.008 0.000 2.841 3 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 3 T C -0.362 174.342 174.700 0.006 0.000 1.166 3 T CA -0.833 61.271 62.100 0.007 0.000 1.007 3 T CB 1.674 70.546 68.868 0.007 0.000 1.253 3 T HN 0.556 nan 8.240 nan 0.000 0.511 4 T N 1.756 116.314 114.554 0.005 0.000 2.739 4 T HA 0.374 4.724 4.350 -0.000 0.000 0.298 4 T C 1.565 176.268 174.700 0.006 0.000 0.929 4 T CA 0.037 62.140 62.100 0.005 0.000 1.014 4 T CB 0.381 69.252 68.868 0.005 0.000 0.914 4 T HN 0.768 nan 8.240 nan 0.000 0.509 5 G N 3.119 111.923 108.800 0.006 0.000 2.422 5 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 5 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 5 G C 1.345 176.249 174.900 0.007 0.000 1.146 5 G CA 0.586 45.690 45.100 0.007 0.000 0.769 5 G HN 0.614 nan 8.290 nan 0.000 0.547 6 E N 1.283 121.486 120.200 0.006 0.000 2.160 6 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 6 E C 2.793 179.397 176.600 0.006 0.000 0.991 6 E CA 1.233 57.637 56.400 0.006 0.000 0.810 6 E CB -0.401 29.302 29.700 0.005 0.000 0.742 6 E HN 0.557 nan 8.360 nan 0.000 0.466 7 S N 0.476 116.179 115.700 0.006 0.000 2.389 7 S HA -0.268 4.201 4.470 -0.000 0.000 0.231 7 S C 1.812 176.416 174.600 0.007 0.000 1.052 7 S CA 1.860 60.064 58.200 0.006 0.000 1.053 7 S CB -0.529 62.674 63.200 0.005 0.000 0.886 7 S HN 0.636 nan 8.310 nan 0.000 0.456 8 A N -0.342 122.483 122.820 0.007 0.000 3.383 8 A HA -0.143 4.177 4.320 -0.000 0.000 0.264 8 A C -0.033 177.556 177.584 0.008 0.000 1.154 8 A CA 0.839 52.881 52.037 0.008 0.000 1.179 8 A CB -2.553 16.453 19.000 0.009 0.000 1.133 8 A HN 0.627 nan 8.150 nan 0.000 0.933 9 D N 1.778 122.182 120.400 0.007 0.000 2.351 9 D HA 0.464 5.103 4.640 -0.000 0.000 0.251 9 D C -1.614 174.689 176.300 0.005 0.000 1.137 9 D CA -0.491 53.513 54.000 0.006 0.000 0.879 9 D CB 0.634 41.437 40.800 0.004 0.000 1.181 9 D HN 0.489 nan 8.370 nan 0.000 0.448 10 P HA 0.033 nan 4.420 nan 0.000 0.267 10 P C -0.690 176.612 177.300 0.003 0.000 1.200 10 P CA -0.145 62.958 63.100 0.004 0.000 0.772 10 P CB 0.778 32.480 31.700 0.003 0.000 0.855 11 V N 2.489 122.405 119.914 0.003 0.000 2.808 11 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 11 V C -0.302 175.794 176.094 0.002 0.000 1.099 11 V CA -0.380 61.921 62.300 0.003 0.000 0.920 11 V CB 2.404 34.230 31.823 0.005 0.000 1.014 11 V HN 0.672 nan 8.190 nan 0.000 0.425 12 T N 1.764 116.317 114.554 -0.001 0.000 3.066 12 T HA 0.430 4.780 4.350 -0.000 0.000 0.318 12 T C 0.021 174.716 174.700 -0.008 0.000 0.979 12 T CA -0.588 61.510 62.100 -0.003 0.000 1.025 12 T CB 1.302 70.166 68.868 -0.008 0.000 1.002 12 T HN 0.871 nan 8.240 nan 0.000 0.453 13 T N 0.525 115.077 114.554 -0.004 0.000 2.814 13 T HA 0.800 5.150 4.350 -0.000 0.000 0.284 13 T C 0.369 175.049 174.700 -0.033 0.000 0.998 13 T CA -0.646 61.446 62.100 -0.014 0.000 0.935 13 T CB 0.990 69.859 68.868 0.002 0.000 1.167 13 T HN 0.664 nan 8.240 nan 0.000 0.545 14 T N -2.490 112.023 114.554 -0.068 0.000 2.864 14 T HA 0.443 4.793 4.350 -0.000 0.000 0.299 14 T C 1.317 175.876 174.700 -0.235 0.000 1.166 14 T CA -0.326 61.708 62.100 -0.109 0.000 1.007 14 T CB 1.258 70.066 68.868 -0.100 0.000 1.219 14 T HN 0.957 nan 8.240 nan 0.000 0.506 15 V N -1.292 118.454 119.914 -0.280 0.000 2.828 15 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 15 V C 1.994 177.706 176.094 -0.637 0.000 1.101 15 V CA 1.685 63.636 62.300 -0.581 0.000 1.123 15 V CB -1.356 30.293 31.823 -0.291 0.000 0.704 15 V HN 0.864 nan 8.190 nan 0.000 0.493 16 E N 1.400 121.400 120.200 -0.333 0.000 2.160 16 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 16 E C 1.976 178.437 176.600 -0.232 0.000 0.991 16 E CA 1.638 57.901 56.400 -0.228 0.000 0.810 16 E CB -0.604 29.017 29.700 -0.132 0.000 0.742 16 E HN 0.794 nan 8.360 nan 0.000 0.466 17 N N -0.700 117.841 118.700 -0.265 0.000 2.091 17 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 17 N C 1.198 176.673 175.510 -0.058 0.000 1.021 17 N CA 1.714 54.682 53.050 -0.136 0.000 0.862 17 N CB -0.153 38.293 38.487 -0.068 0.000 1.018 17 N HN 0.440 nan 8.380 nan 0.000 0.429 18 Y N -4.425 115.874 120.300 -0.002 0.000 2.458 18 Y HA 0.562 5.112 4.550 -0.000 0.000 0.256 18 Y C 1.298 177.197 175.900 -0.001 0.000 1.159 18 Y CA -0.080 58.019 58.100 -0.001 0.000 1.261 18 Y CB 0.172 38.631 38.460 -0.001 0.000 1.119 18 Y HN -0.045 nan 8.280 nan 0.000 0.524 19 G N -0.330 108.439 108.800 -0.052 0.000 2.227 19 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.168 19 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.168 19 G C 0.627 175.504 174.900 -0.037 0.000 1.006 19 G CA -0.420 44.676 45.100 -0.007 0.000 0.684 19 G HN 0.826 nan 8.290 nan 0.000 0.489 20 G N -0.463 108.255 108.800 -0.137 0.000 2.553 20 G HA2 0.530 4.490 3.960 -0.000 0.000 0.278 20 G HA3 0.530 4.490 3.960 -0.000 0.000 0.278 20 G C -0.254 174.588 174.900 -0.096 0.000 1.349 20 G CA 0.389 45.431 45.100 -0.097 0.000 1.037 20 G HN 0.502 nan 8.290 nan 0.000 0.508 21 E N -0.489 119.670 120.200 -0.067 0.000 2.502 21 E HA 0.241 4.590 4.350 -0.000 0.000 0.261 21 E C -0.649 175.921 176.600 -0.050 0.000 0.974 21 E CA -0.431 55.935 56.400 -0.056 0.000 0.795 21 E CB 0.732 30.412 29.700 -0.034 0.000 1.385 21 E HN 0.306 nan 8.360 nan 0.000 0.400 22 T N 3.983 118.500 114.554 -0.062 0.000 2.905 22 T HA -0.038 4.312 4.350 -0.000 0.000 0.299 22 T C 0.219 174.897 174.700 -0.037 0.000 1.024 22 T CA 0.418 62.488 62.100 -0.050 0.000 1.151 22 T CB 0.566 69.401 68.868 -0.055 0.000 0.987 22 T HN 0.418 nan 8.240 nan 0.000 0.535 23 Q N 1.786 121.567 119.800 -0.030 0.000 2.547 23 Q HA 0.596 4.936 4.340 -0.000 0.000 0.181 23 Q C 0.098 176.080 176.000 -0.031 0.000 1.005 23 Q CA -0.706 55.081 55.803 -0.027 0.000 1.005 23 Q CB 0.346 29.071 28.738 -0.021 0.000 1.574 23 Q HN 0.491 nan 8.270 nan 0.000 0.499 24 V N 0.135 120.030 119.914 -0.031 0.000 2.834 24 V HA 0.443 4.563 4.120 -0.000 0.000 0.313 24 V C -0.614 175.450 176.094 -0.049 0.000 1.060 24 V CA -0.825 61.451 62.300 -0.040 0.000 0.989 24 V CB 1.239 33.039 31.823 -0.038 0.000 1.041 24 V HN 0.646 nan 8.190 nan 0.000 0.459 25 Q N 1.436 121.194 119.800 -0.069 0.000 2.484 25 Q HA 0.758 5.097 4.340 -0.000 0.000 0.285 25 Q C -0.984 174.924 176.000 -0.154 0.000 1.097 25 Q CA -0.910 54.838 55.803 -0.092 0.000 0.802 25 Q CB 1.992 30.681 28.738 -0.082 0.000 1.444 25 Q HN 0.614 nan 8.270 nan 0.000 0.429 26 R N 0.499 120.867 120.500 -0.219 0.000 2.718 26 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 26 R C -0.662 175.338 176.300 -0.500 0.000 1.776 26 R CA -0.359 55.467 56.100 -0.458 0.000 1.567 26 R CB 0.886 30.962 30.300 -0.375 0.000 1.336 26 R HN 0.472 nan 8.270 nan 0.000 0.619 27 R N 1.716 121.989 120.500 -0.380 0.000 4.054 27 R HA 0.057 4.397 4.340 -0.000 0.000 0.227 27 R C 0.318 176.486 176.300 -0.221 0.000 1.902 27 R CA -0.088 55.881 56.100 -0.219 0.000 1.590 27 R CB -0.141 30.091 30.300 -0.114 0.000 1.245 27 R HN 0.462 nan 8.270 nan 0.000 0.647 28 H N 0.643 119.589 119.070 -0.207 0.000 2.353 28 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 28 H C 1.507 176.673 175.328 -0.270 0.000 1.090 28 H CA 1.242 57.090 56.048 -0.334 0.000 1.327 28 H CB 0.059 29.483 29.762 -0.562 0.000 1.383 28 H HN 0.404 nan 8.280 nan 0.000 0.508 29 H N -0.072 119.008 119.070 0.016 0.000 2.489 29 H HA -0.060 4.495 4.556 -0.000 0.000 0.293 29 H C 1.804 177.253 175.328 0.202 0.000 1.066 29 H CA 1.528 57.672 56.048 0.160 0.000 1.305 29 H CB -0.260 29.590 29.762 0.148 0.000 1.386 29 H HN 0.369 nan 8.280 nan 0.000 0.551 30 T N -1.144 113.536 114.554 0.210 0.000 3.244 30 T HA 0.033 4.383 4.350 -0.000 0.000 0.254 30 T C 0.013 174.789 174.700 0.128 0.000 1.024 30 T CA -0.535 61.653 62.100 0.147 0.000 0.920 30 T CB -0.475 68.440 68.868 0.080 0.000 1.042 30 T HN 0.044 nan 8.240 nan 0.000 0.572 31 D N 0.434 120.941 120.400 0.178 0.000 2.295 31 D HA 0.315 4.955 4.640 -0.000 0.000 0.248 31 D C 1.398 177.810 176.300 0.187 0.000 1.154 31 D CA -0.457 53.633 54.000 0.151 0.000 0.857 31 D CB 1.354 42.234 40.800 0.134 0.000 1.117 31 D HN -0.054 nan 8.370 nan 0.000 0.468 32 V N 4.610 124.592 119.914 0.114 0.000 2.218 32 V HA -0.365 3.755 4.120 -0.000 0.000 0.251 32 V C 2.414 178.575 176.094 0.112 0.000 1.057 32 V CA 2.556 64.913 62.300 0.095 0.000 1.022 32 V CB -1.056 30.804 31.823 0.061 0.000 0.645 32 V HN 0.850 nan 8.190 nan 0.000 0.451 33 A N -1.059 121.831 122.820 0.117 0.000 1.971 33 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 33 A C 2.083 179.754 177.584 0.144 0.000 1.182 33 A CA 2.676 54.784 52.037 0.119 0.000 0.649 33 A CB -0.779 18.291 19.000 0.116 0.000 0.818 33 A HN 0.603 nan 8.150 nan 0.000 0.458 34 F N 0.867 120.836 119.950 0.031 0.000 2.074 34 F HA -0.112 4.415 4.527 -0.000 0.000 0.293 34 F C 2.446 178.263 175.800 0.029 0.000 1.116 34 F CA 2.082 60.103 58.000 0.035 0.000 1.212 34 F CB -0.652 38.387 39.000 0.066 0.000 0.998 34 F HN 0.128 nan 8.300 nan 0.000 0.471 35 V N 0.301 120.214 119.914 -0.002 0.000 2.252 35 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 35 V C 2.266 178.250 176.094 -0.184 0.000 1.056 35 V CA 2.278 64.490 62.300 -0.146 0.000 1.022 35 V CB -1.609 30.225 31.823 0.018 0.000 0.641 35 V HN 0.463 nan 8.190 nan 0.000 0.445 36 L N 0.409 121.575 121.223 -0.094 0.000 2.353 36 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 36 L C 1.580 178.357 176.870 -0.154 0.000 1.133 36 L CA 1.298 56.080 54.840 -0.096 0.000 0.798 36 L CB -0.812 41.225 42.059 -0.037 0.000 0.922 36 L HN 0.373 nan 8.230 nan 0.000 0.445 37 D N 2.144 122.425 120.400 -0.199 0.000 2.767 37 D HA 0.066 4.705 4.640 -0.000 0.000 0.231 37 D C 0.155 176.271 176.300 -0.305 0.000 1.105 37 D CA 0.075 53.937 54.000 -0.232 0.000 1.024 37 D CB 0.004 40.703 40.800 -0.168 0.000 1.123 37 D HN 0.378 nan 8.370 nan 0.000 0.470 38 R N -0.517 119.802 120.500 -0.302 0.000 2.734 38 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 38 R C -0.961 175.177 176.300 -0.271 0.000 1.021 38 R CA -0.826 55.104 56.100 -0.284 0.000 0.893 38 R CB 0.208 30.395 30.300 -0.188 0.000 1.244 38 R HN -0.221 nan 8.270 nan 0.000 0.464 39 F N 0.502 120.407 119.950 -0.076 0.000 2.418 39 F HA 0.485 5.012 4.527 -0.000 0.000 0.341 39 F C 0.391 176.159 175.800 -0.053 0.000 1.120 39 F CA -0.078 57.885 58.000 -0.063 0.000 1.232 39 F CB 1.597 40.565 39.000 -0.054 0.000 1.175 39 F HN 0.210 nan 8.300 nan 0.000 0.569 40 V N 4.268 124.306 119.914 0.206 0.000 2.733 40 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 40 V C -0.617 175.528 176.094 0.085 0.000 1.084 40 V CA -1.112 61.248 62.300 0.100 0.000 0.905 40 V CB 1.901 33.755 31.823 0.053 0.000 1.010 40 V HN 0.721 nan 8.190 nan 0.000 0.424 41 K N 3.819 124.247 120.400 0.046 0.000 2.326 41 K HA 0.525 4.844 4.320 -0.000 0.000 0.275 41 K C -1.222 175.393 176.600 0.025 0.000 1.018 41 K CA -0.089 56.207 56.287 0.016 0.000 0.962 41 K CB 1.468 33.965 32.500 -0.005 0.000 0.953 41 K HN 0.499 nan 8.250 nan 0.000 0.475 42 V N 3.682 123.600 119.914 0.006 0.000 2.588 42 V HA 0.190 4.310 4.120 -0.000 0.000 0.304 42 V C -0.631 175.452 176.094 -0.018 0.000 1.042 42 V CA -0.644 61.673 62.300 0.029 0.000 0.877 42 V CB 2.091 33.957 31.823 0.071 0.000 0.996 42 V HN 0.984 nan 8.190 nan 0.000 0.425 43 T N 3.678 118.247 114.554 0.025 0.000 2.775 43 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 43 T C -0.191 174.520 174.700 0.019 0.000 0.908 43 T CA -0.110 61.996 62.100 0.010 0.000 1.123 43 T CB 0.654 69.538 68.868 0.028 0.000 0.879 43 T HN 0.568 nan 8.240 nan 0.000 0.547 44 V N 3.757 123.621 119.914 -0.083 0.000 2.607 44 V HA 0.478 4.597 4.120 -0.000 0.000 0.289 44 V C 0.950 177.054 176.094 0.018 0.000 1.053 44 V CA 0.375 62.613 62.300 -0.105 0.000 0.996 44 V CB 1.552 33.225 31.823 -0.251 0.000 0.995 44 V HN 1.104 nan 8.190 nan 0.000 0.476 45 S N 2.690 118.443 115.700 0.089 0.000 2.575 45 S HA 0.254 4.724 4.470 -0.000 0.000 0.230 45 S C 0.369 174.999 174.600 0.051 0.000 1.062 45 S CA -0.062 58.175 58.200 0.060 0.000 0.913 45 S CB 0.263 63.504 63.200 0.067 0.000 0.837 45 S HN 0.762 nan 8.310 nan 0.000 0.487 46 D N 1.807 122.250 120.400 0.072 0.000 2.607 46 D HA 0.369 5.009 4.640 -0.000 0.000 0.253 46 D C 0.400 176.730 176.300 0.050 0.000 1.171 46 D CA -0.380 53.652 54.000 0.054 0.000 1.084 46 D CB 0.791 41.626 40.800 0.058 0.000 1.203 46 D HN 0.174 nan 8.370 nan 0.000 0.629 47 N N -0.052 118.675 118.700 0.045 0.000 2.214 47 N HA 0.003 4.742 4.740 -0.000 0.000 0.214 47 N C -0.834 174.713 175.510 0.061 0.000 1.132 47 N CA -0.113 52.963 53.050 0.043 0.000 0.856 47 N CB 0.361 38.865 38.487 0.029 0.000 1.020 47 N HN 0.490 nan 8.380 nan 0.000 0.509 48 Q N -0.435 119.413 119.800 0.080 0.000 2.345 48 Q HA 0.368 4.708 4.340 -0.000 0.000 0.275 48 Q C -1.847 174.251 176.000 0.163 0.000 1.063 48 Q CA -0.892 54.969 55.803 0.097 0.000 0.819 48 Q CB 2.002 30.774 28.738 0.056 0.000 1.356 48 Q HN 0.202 nan 8.270 nan 0.000 0.418 49 H N 1.555 120.648 119.070 0.040 0.000 3.042 49 H HA 0.300 4.856 4.556 -0.000 0.000 0.345 49 H C -1.354 174.014 175.328 0.067 0.000 1.052 49 H CA -0.362 55.715 56.048 0.049 0.000 1.311 49 H CB 2.429 32.222 29.762 0.052 0.000 1.810 49 H HN 0.850 nan 8.280 nan 0.000 0.505 50 T N 5.706 120.119 114.554 -0.235 0.000 2.851 50 T HA 0.212 4.562 4.350 -0.000 0.000 0.298 50 T C 0.810 175.436 174.700 -0.124 0.000 0.977 50 T CA -0.432 61.596 62.100 -0.121 0.000 1.126 50 T CB 0.152 68.949 68.868 -0.119 0.000 0.916 50 T HN 0.304 nan 8.240 nan 0.000 0.529 51 L N 4.478 125.788 121.223 0.144 0.000 2.369 51 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 51 L C 0.257 177.278 176.870 0.253 0.000 1.108 51 L CA -0.153 54.839 54.840 0.253 0.000 0.852 51 L CB 0.191 42.454 42.059 0.340 0.000 1.169 51 L HN 0.608 nan 8.230 nan 0.000 0.452 52 D N 1.791 122.322 120.400 0.218 0.000 2.970 52 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 52 D C 0.443 176.866 176.300 0.206 0.000 1.276 52 D CA -0.654 53.488 54.000 0.237 0.000 0.910 52 D CB 2.079 42.962 40.800 0.137 0.000 1.590 52 D HN 0.141 nan 8.370 nan 0.000 0.551 53 V N 1.595 121.650 119.914 0.235 0.000 2.970 53 V HA -0.041 4.079 4.120 -0.000 0.000 0.260 53 V C 1.906 178.031 176.094 0.052 0.000 1.100 53 V CA 0.581 62.950 62.300 0.114 0.000 1.122 53 V CB -0.718 31.156 31.823 0.085 0.000 0.721 53 V HN 0.563 nan 8.190 nan 0.000 0.483 54 M N 0.235 119.884 119.600 0.082 0.000 2.557 54 M HA 0.006 4.486 4.480 -0.000 0.000 0.259 54 M C 1.945 178.279 176.300 0.058 0.000 1.086 54 M CA 1.171 56.499 55.300 0.047 0.000 1.096 54 M CB -1.101 31.546 32.600 0.078 0.000 1.424 54 M HN 0.496 nan 8.290 nan 0.000 0.488 55 Q N -0.163 119.688 119.800 0.085 0.000 2.444 55 Q HA 0.220 4.560 4.340 -0.000 0.000 0.206 55 Q C 0.445 176.507 176.000 0.102 0.000 0.948 55 Q CA -0.188 55.677 55.803 0.102 0.000 0.946 55 Q CB 0.175 28.998 28.738 0.141 0.000 1.027 55 Q HN 0.424 nan 8.270 nan 0.000 0.513 56 A N 0.276 123.143 122.820 0.078 0.000 2.332 56 A HA 0.100 4.420 4.320 -0.000 0.000 0.258 56 A C -0.566 177.085 177.584 0.112 0.000 1.087 56 A CA -0.403 51.683 52.037 0.081 0.000 0.802 56 A CB 0.179 19.204 19.000 0.042 0.000 1.042 56 A HN 0.310 nan 8.150 nan 0.000 0.489 57 H N 0.355 119.433 119.070 0.013 0.000 2.964 57 H HA 0.121 4.677 4.556 -0.000 0.000 0.328 57 H C 1.477 176.807 175.328 0.003 0.000 1.030 57 H CA 0.848 56.902 56.048 0.010 0.000 1.445 57 H CB 0.821 30.588 29.762 0.009 0.000 1.449 57 H HN 0.665 nan 8.280 nan 0.000 0.581 58 K N 2.446 122.617 120.400 -0.382 0.000 2.519 58 K HA -0.089 4.231 4.320 -0.000 0.000 0.196 58 K C -0.006 176.379 176.600 -0.358 0.000 1.041 58 K CA 1.811 57.911 56.287 -0.312 0.000 0.954 58 K CB 0.403 32.770 32.500 -0.222 0.000 0.774 58 K HN 0.480 nan 8.250 nan 0.000 0.480 59 D N 0.446 120.494 120.400 -0.587 0.000 2.469 59 D HA -0.012 4.627 4.640 -0.000 0.000 0.213 59 D C -0.546 175.712 176.300 -0.069 0.000 1.135 59 D CA -0.070 53.772 54.000 -0.263 0.000 0.834 59 D CB 0.140 40.815 40.800 -0.208 0.000 1.009 59 D HN 0.309 nan 8.370 nan 0.000 0.507 60 N N 1.816 120.497 118.700 -0.033 0.000 2.499 60 N HA 0.052 4.792 4.740 -0.000 0.000 0.281 60 N C 1.373 176.881 175.510 -0.004 0.000 1.098 60 N CA -0.283 52.794 53.050 0.045 0.000 0.979 60 N CB 1.868 40.413 38.487 0.097 0.000 1.121 60 N HN -0.053 nan 8.380 nan 0.000 0.466 61 I N 3.825 124.393 120.570 -0.005 0.000 2.130 61 I HA -0.434 3.736 4.170 -0.000 0.000 0.241 61 I C 1.783 177.882 176.117 -0.029 0.000 1.023 61 I CA 1.853 63.141 61.300 -0.020 0.000 1.293 61 I CB 0.038 38.023 38.000 -0.025 0.000 1.001 61 I HN 0.479 nan 8.210 nan 0.000 0.407 62 V N 0.775 120.672 119.914 -0.030 0.000 2.261 62 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 62 V C 2.486 178.553 176.094 -0.044 0.000 1.047 62 V CA 2.243 64.518 62.300 -0.041 0.000 1.015 62 V CB -1.631 30.167 31.823 -0.042 0.000 0.642 62 V HN 0.682 nan 8.190 nan 0.000 0.446 63 G N -0.760 108.019 108.800 -0.034 0.000 2.422 63 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 63 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 63 G C 1.733 176.596 174.900 -0.062 0.000 1.140 63 G CA 1.014 46.086 45.100 -0.047 0.000 0.775 63 G HN 0.612 nan 8.290 nan 0.000 0.545 64 A N 0.542 123.326 122.820 -0.059 0.000 1.898 64 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 64 A C 2.395 179.954 177.584 -0.041 0.000 1.181 64 A CA 1.099 53.100 52.037 -0.059 0.000 0.620 64 A CB -0.358 18.609 19.000 -0.054 0.000 0.819 64 A HN 0.339 nan 8.150 nan 0.000 0.442 65 L N -0.862 120.340 121.223 -0.034 0.000 2.156 65 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 65 L C 2.497 179.353 176.870 -0.023 0.000 1.095 65 L CA 0.778 55.606 54.840 -0.020 0.000 0.770 65 L CB -0.426 41.625 42.059 -0.013 0.000 0.914 65 L HN 0.492 nan 8.230 nan 0.000 0.439 66 L N 0.107 121.299 121.223 -0.051 0.000 2.027 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 66 L C 2.447 179.272 176.870 -0.075 0.000 1.074 66 L CA 1.716 56.503 54.840 -0.088 0.000 0.745 66 L CB -0.603 41.358 42.059 -0.164 0.000 0.898 66 L HN 0.051 nan 8.230 nan 0.000 0.433 67 R N -0.459 120.002 120.500 -0.065 0.000 2.357 67 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 67 R C 1.673 177.964 176.300 -0.015 0.000 1.047 67 R CA 0.593 56.668 56.100 -0.043 0.000 1.034 67 R CB -0.288 29.985 30.300 -0.046 0.000 0.875 67 R HN 0.538 nan 8.270 nan 0.000 0.473 68 A N 0.020 122.836 122.820 -0.006 0.000 2.278 68 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 68 A C 0.385 177.991 177.584 0.037 0.000 1.213 68 A CA 0.324 52.368 52.037 0.011 0.000 0.840 68 A CB 0.222 19.227 19.000 0.009 0.000 0.866 68 A HN 0.239 nan 8.150 nan 0.000 0.489 69 A N -1.835 121.014 122.820 0.050 0.000 2.515 69 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 69 A C 0.727 178.368 177.584 0.095 0.000 1.094 69 A CA 0.404 52.503 52.037 0.104 0.000 0.718 69 A CB 0.685 19.778 19.000 0.155 0.000 1.307 69 A HN 0.470 nan 8.150 nan 0.000 0.408 70 T N -1.112 113.509 114.554 0.111 0.000 3.039 70 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 70 T C -0.166 174.437 174.700 -0.162 0.000 1.052 70 T CA 0.851 62.911 62.100 -0.066 0.000 1.125 70 T CB -0.240 68.524 68.868 -0.172 0.000 0.908 70 T HN 0.497 nan 8.240 nan 0.000 0.473 71 Y N 1.147 121.614 120.300 0.278 0.000 2.462 71 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 71 Y C -0.840 175.317 175.900 0.429 0.000 0.976 71 Y CA -1.698 56.555 58.100 0.255 0.000 1.044 71 Y CB 1.682 40.161 38.460 0.032 0.000 1.230 71 Y HN 0.323 nan 8.280 nan 0.000 0.455 72 Y N 0.582 121.089 120.300 0.345 0.000 2.597 72 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 72 Y C -2.220 173.896 175.900 0.359 0.000 1.097 72 Y CA -2.542 55.775 58.100 0.361 0.000 1.037 72 Y CB 1.595 40.208 38.460 0.256 0.000 1.305 72 Y HN 0.519 nan 8.280 nan 0.000 0.463 73 F N 2.250 122.350 119.950 0.250 0.000 2.588 73 F HA 0.834 5.361 4.527 -0.000 0.000 0.310 73 F C -0.994 174.980 175.800 0.289 0.000 1.082 73 F CA 0.063 58.145 58.000 0.137 0.000 0.929 73 F CB 2.157 41.143 39.000 -0.024 0.000 1.254 73 F HN 1.121 nan 8.300 nan 0.000 0.455 74 S N 3.285 118.569 115.700 -0.694 0.000 2.633 74 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 74 S C -2.248 172.224 174.600 -0.212 0.000 1.112 74 S CA -1.083 56.987 58.200 -0.216 0.000 0.828 74 S CB 1.373 64.646 63.200 0.122 0.000 1.086 74 S HN 0.572 nan 8.310 nan 0.000 0.461 75 D N 0.109 120.490 120.400 -0.031 0.000 2.387 75 D HA 0.793 5.433 4.640 -0.000 0.000 0.255 75 D C -0.737 175.463 176.300 -0.166 0.000 1.081 75 D CA -0.233 53.773 54.000 0.008 0.000 0.994 75 D CB 1.135 41.978 40.800 0.073 0.000 1.127 75 D HN 0.438 nan 8.370 nan 0.000 0.513 76 L N 0.482 121.561 121.223 -0.240 0.000 2.323 76 L HA 0.482 4.822 4.340 -0.000 0.000 0.265 76 L C -0.651 176.083 176.870 -0.226 0.000 1.012 76 L CA -0.521 54.108 54.840 -0.352 0.000 0.820 76 L CB 1.911 43.617 42.059 -0.589 0.000 1.334 76 L HN 0.340 nan 8.230 nan 0.000 0.427 77 E N 2.091 122.175 120.200 -0.192 0.000 2.292 77 E HA 0.699 5.049 4.350 -0.000 0.000 0.272 77 E C -1.533 175.108 176.600 0.068 0.000 0.881 77 E CA -0.566 55.785 56.400 -0.081 0.000 0.754 77 E CB 1.901 31.523 29.700 -0.129 0.000 1.201 77 E HN 0.520 nan 8.360 nan 0.000 0.425 78 I N -0.108 120.534 120.570 0.120 0.000 2.730 78 I HA 0.916 5.086 4.170 -0.000 0.000 0.298 78 I C -1.209 174.939 176.117 0.052 0.000 1.089 78 I CA -1.175 60.212 61.300 0.144 0.000 1.041 78 I CB 2.305 40.306 38.000 0.002 0.000 1.235 78 I HN 0.514 nan 8.210 nan 0.000 0.423 79 A N 5.352 128.101 122.820 -0.118 0.000 2.410 79 A HA 0.733 5.053 4.320 -0.000 0.000 0.289 79 A C -0.935 176.541 177.584 -0.181 0.000 1.200 79 A CA -0.523 51.343 52.037 -0.285 0.000 0.751 79 A CB 1.123 19.681 19.000 -0.737 0.000 1.161 79 A HN 0.534 nan 8.150 nan 0.000 0.459 80 V N 2.044 121.899 119.914 -0.098 0.000 2.459 80 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 80 V C 0.108 176.235 176.094 0.056 0.000 1.029 80 V CA -0.505 61.769 62.300 -0.043 0.000 0.874 80 V CB 1.844 33.625 31.823 -0.069 0.000 0.985 80 V HN 0.828 nan 8.190 nan 0.000 0.438 81 T N 4.102 118.695 114.554 0.064 0.000 2.753 81 T HA 0.649 4.999 4.350 -0.000 0.000 0.297 81 T C -0.385 174.421 174.700 0.177 0.000 0.981 81 T CA -0.421 61.747 62.100 0.113 0.000 0.956 81 T CB 0.133 69.021 68.868 0.033 0.000 0.936 81 T HN 1.057 nan 8.240 nan 0.000 0.463 82 H N -0.097 119.010 119.070 0.062 0.000 2.959 82 H HA 0.832 5.388 4.556 -0.000 0.000 0.296 82 H C -1.057 174.238 175.328 -0.056 0.000 1.421 82 H CA -1.138 54.922 56.048 0.019 0.000 1.206 82 H CB 1.321 31.106 29.762 0.038 0.000 1.891 82 H HN 0.371 nan 8.280 nan 0.000 0.573 83 T N 0.242 114.582 114.554 -0.357 0.000 2.900 83 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 83 T C 0.474 174.956 174.700 -0.363 0.000 1.044 83 T CA -0.112 61.639 62.100 -0.582 0.000 0.995 83 T CB 1.257 69.920 68.868 -0.342 0.000 1.072 83 T HN 1.318 nan 8.240 nan 0.000 0.473 84 G N 2.548 111.103 108.800 -0.409 0.000 2.539 84 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 84 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 84 G C -0.843 174.060 174.900 0.006 0.000 1.233 84 G CA -0.432 44.565 45.100 -0.171 0.000 0.936 84 G HN 0.837 nan 8.290 nan 0.000 0.571 85 K N -0.020 120.411 120.400 0.052 0.000 2.201 85 K HA 0.577 4.897 4.320 -0.000 0.000 0.278 85 K C -0.391 176.343 176.600 0.223 0.000 1.027 85 K CA -0.790 55.594 56.287 0.162 0.000 0.909 85 K CB 1.748 34.279 32.500 0.052 0.000 1.062 85 K HN 0.417 nan 8.250 nan 0.000 0.465 86 L N 2.735 124.089 121.223 0.219 0.000 2.272 86 L HA 0.369 4.708 4.340 -0.000 0.000 0.289 86 L C -0.889 176.031 176.870 0.084 0.000 1.032 86 L CA 0.262 55.109 54.840 0.011 0.000 0.810 86 L CB 1.125 42.934 42.059 -0.417 0.000 1.205 86 L HN 0.562 nan 8.230 nan 0.000 0.422 87 T N 4.586 119.198 114.554 0.096 0.000 2.841 87 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 87 T C -1.303 173.497 174.700 0.166 0.000 1.000 87 T CA -0.239 61.936 62.100 0.126 0.000 0.977 87 T CB 1.128 70.046 68.868 0.085 0.000 0.979 87 T HN 0.624 nan 8.240 nan 0.000 0.446 88 W N 3.222 124.537 121.300 0.025 0.000 2.639 88 W HA 0.745 5.405 4.660 -0.000 0.000 0.347 88 W C -1.751 174.788 176.519 0.033 0.000 1.067 88 W CA -0.664 56.698 57.345 0.029 0.000 1.218 88 W CB 1.030 30.508 29.460 0.029 0.000 1.393 88 W HN 0.484 nan 8.180 nan 0.000 0.557 89 V N 6.737 125.889 119.914 -1.271 0.000 2.760 89 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 89 V C -1.952 173.113 176.094 -1.714 0.000 1.077 89 V CA -2.156 59.462 62.300 -1.136 0.000 0.910 89 V CB 2.729 34.247 31.823 -0.508 0.000 1.008 89 V HN 0.451 nan 8.190 nan 0.000 0.424 90 P HA 0.061 nan 4.420 nan 0.000 0.275 90 P C -0.322 176.810 177.300 -0.280 0.000 1.228 90 P CA -0.251 62.455 63.100 -0.656 0.000 0.786 90 P CB 0.547 32.087 31.700 -0.266 0.000 0.927 91 N N 1.673 120.323 118.700 -0.084 0.000 2.219 91 N HA -0.154 4.585 4.740 -0.000 0.000 0.263 91 N C 1.325 176.781 175.510 -0.090 0.000 1.269 91 N CA 2.156 55.160 53.050 -0.076 0.000 0.831 91 N CB -0.410 38.025 38.487 -0.086 0.000 1.059 91 N HN 0.790 nan 8.380 nan 0.000 0.475 92 G N 1.268 110.019 108.800 -0.082 0.000 2.159 92 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.256 92 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.256 92 G C 0.148 175.000 174.900 -0.080 0.000 0.977 92 G CA 0.501 45.558 45.100 -0.071 0.000 0.652 92 G HN 1.007 nan 8.290 nan 0.000 0.531 93 A N 0.332 123.085 122.820 -0.111 0.000 2.327 93 A HA 0.738 5.058 4.320 -0.000 0.000 0.283 93 A C -1.432 176.096 177.584 -0.094 0.000 1.127 93 A CA -1.034 50.933 52.037 -0.116 0.000 0.810 93 A CB 0.372 19.267 19.000 -0.175 0.000 1.066 93 A HN 0.175 nan 8.150 nan 0.000 0.492 94 P HA 0.064 nan 4.420 nan 0.000 0.265 94 P C 1.085 178.346 177.300 -0.065 0.000 1.193 94 P CA -0.253 62.812 63.100 -0.059 0.000 0.765 94 P CB 0.819 32.491 31.700 -0.047 0.000 0.823 95 V N 3.314 123.194 119.914 -0.056 0.000 2.453 95 V HA -0.275 3.845 4.120 -0.000 0.000 0.252 95 V C 2.019 178.086 176.094 -0.046 0.000 1.068 95 V CA 2.766 65.034 62.300 -0.053 0.000 1.070 95 V CB -1.037 30.761 31.823 -0.041 0.000 0.664 95 V HN 0.780 nan 8.190 nan 0.000 0.461 96 S N 0.386 116.063 115.700 -0.038 0.000 2.462 96 S HA -0.170 4.299 4.470 -0.000 0.000 0.243 96 S C 1.995 176.575 174.600 -0.033 0.000 1.003 96 S CA 1.388 59.570 58.200 -0.030 0.000 0.970 96 S CB -0.678 62.506 63.200 -0.026 0.000 0.762 96 S HN 0.847 nan 8.310 nan 0.000 0.510 97 A N 2.070 124.861 122.820 -0.049 0.000 1.969 97 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 97 A C 2.103 179.657 177.584 -0.049 0.000 1.169 97 A CA 1.056 53.060 52.037 -0.055 0.000 0.635 97 A CB -0.659 18.290 19.000 -0.084 0.000 0.810 97 A HN 0.470 nan 8.150 nan 0.000 0.445 98 L N 0.828 122.019 121.223 -0.052 0.000 2.270 98 L HA -0.210 4.130 4.340 -0.000 0.000 0.217 98 L C 1.606 178.473 176.870 -0.006 0.000 1.107 98 L CA 1.595 56.415 54.840 -0.034 0.000 0.772 98 L CB -1.475 40.571 42.059 -0.023 0.000 0.902 98 L HN 0.482 nan 8.230 nan 0.000 0.439 99 N N -0.563 118.133 118.700 -0.006 0.000 2.416 99 N HA -0.037 4.702 4.740 -0.000 0.000 0.177 99 N C 0.613 176.130 175.510 0.012 0.000 1.036 99 N CA 0.113 53.165 53.050 0.005 0.000 0.901 99 N CB 0.025 38.512 38.487 0.000 0.000 0.976 99 N HN 0.440 nan 8.380 nan 0.000 0.444 100 N N 0.827 119.530 118.700 0.006 0.000 2.497 100 N HA -0.006 4.734 4.740 -0.000 0.000 0.271 100 N C 0.707 176.237 175.510 0.034 0.000 1.142 100 N CA 0.312 53.371 53.050 0.015 0.000 0.965 100 N CB 1.725 40.215 38.487 0.004 0.000 1.077 100 N HN -0.042 nan 8.380 nan 0.000 0.462 101 T N 0.814 115.399 114.554 0.051 0.000 3.067 101 T HA -0.013 4.336 4.350 -0.000 0.000 0.257 101 T C 1.303 176.051 174.700 0.081 0.000 1.105 101 T CA 0.837 62.986 62.100 0.083 0.000 1.104 101 T CB 0.145 69.076 68.868 0.105 0.000 0.925 101 T HN 0.480 nan 8.240 nan 0.000 0.498 102 T N 2.096 116.684 114.554 0.056 0.000 3.163 102 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 102 T C 0.648 175.378 174.700 0.050 0.000 1.156 102 T CA 0.187 62.316 62.100 0.049 0.000 1.072 102 T CB -0.253 68.635 68.868 0.035 0.000 0.937 102 T HN 0.410 nan 8.240 nan 0.000 0.528 103 N N 1.342 120.072 118.700 0.051 0.000 2.463 103 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 103 N C -2.823 172.749 175.510 0.104 0.000 1.205 103 N CA -1.877 51.206 53.050 0.054 0.000 0.974 103 N CB 0.479 38.972 38.487 0.010 0.000 1.197 103 N HN -0.155 nan 8.380 nan 0.000 0.504 104 P HA -0.022 nan 4.420 nan 0.000 0.243 104 P C -1.176 176.237 177.300 0.189 0.000 1.134 104 P CA 0.699 63.920 63.100 0.202 0.000 1.109 104 P CB -0.101 31.810 31.700 0.351 0.000 1.140 105 T N 2.794 117.436 114.554 0.148 0.000 2.792 105 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 105 T C -0.110 174.699 174.700 0.181 0.000 0.990 105 T CA -0.411 61.792 62.100 0.172 0.000 0.960 105 T CB 1.362 70.349 68.868 0.197 0.000 0.939 105 T HN 0.135 nan 8.240 nan 0.000 0.439 106 A N 3.392 126.329 122.820 0.196 0.000 2.303 106 A HA 0.724 5.044 4.320 -0.000 0.000 0.320 106 A C -0.803 177.021 177.584 0.401 0.000 1.192 106 A CA -0.650 51.510 52.037 0.206 0.000 0.821 106 A CB 0.389 19.459 19.000 0.117 0.000 1.188 106 A HN 0.692 nan 8.150 nan 0.000 0.492 107 Y N 0.506 120.886 120.300 0.134 0.000 2.296 107 Y HA 0.197 4.747 4.550 -0.000 0.000 0.343 107 Y C 1.133 177.170 175.900 0.228 0.000 1.292 107 Y CA -0.141 58.057 58.100 0.163 0.000 1.490 107 Y CB 0.132 38.654 38.460 0.103 0.000 1.359 107 Y HN 0.796 nan 8.280 nan 0.000 0.599 108 H N 1.668 120.862 119.070 0.207 0.000 2.629 108 H HA 0.315 4.871 4.556 -0.000 0.000 0.357 108 H C -0.591 174.787 175.328 0.083 0.000 1.121 108 H CA -0.092 55.996 56.048 0.067 0.000 1.406 108 H CB 0.489 30.182 29.762 -0.116 0.000 1.456 108 H HN 0.482 nan 8.280 nan 0.000 0.579 109 K N 3.667 123.791 120.400 -0.460 0.000 2.664 109 K HA 0.279 4.599 4.320 -0.000 0.000 0.298 109 K C -0.702 175.602 176.600 -0.494 0.000 1.152 109 K CA -0.264 55.817 56.287 -0.342 0.000 1.038 109 K CB 0.432 32.871 32.500 -0.102 0.000 1.342 109 K HN 0.880 nan 8.250 nan 0.000 0.496 110 G N 3.030 111.444 108.800 -0.644 0.000 2.599 110 G HA2 0.262 4.222 3.960 -0.000 0.000 0.264 110 G HA3 0.262 4.222 3.960 -0.000 0.000 0.264 110 G C -0.964 173.843 174.900 -0.155 0.000 1.200 110 G CA -0.843 44.035 45.100 -0.371 0.000 0.896 110 G HN 0.471 nan 8.290 nan 0.000 0.536 111 P HA -0.007 nan 4.420 nan 0.000 0.212 111 P C 1.012 178.310 177.300 -0.003 0.000 1.179 111 P CA 0.986 64.065 63.100 -0.035 0.000 0.898 111 P CB -0.325 31.360 31.700 -0.024 0.000 0.775 112 V N -2.649 117.255 119.914 -0.017 0.000 3.109 112 V HA 0.656 4.776 4.120 -0.000 0.000 0.317 112 V C -0.294 175.811 176.094 0.018 0.000 1.074 112 V CA -0.466 61.839 62.300 0.007 0.000 1.033 112 V CB 0.969 32.752 31.823 -0.066 0.000 1.111 112 V HN -0.025 nan 8.190 nan 0.000 0.458 113 T N 2.442 117.023 114.554 0.045 0.000 2.840 113 T HA 0.520 4.870 4.350 -0.000 0.000 0.287 113 T C -0.472 174.213 174.700 -0.024 0.000 0.991 113 T CA -0.354 61.769 62.100 0.038 0.000 0.964 113 T CB 1.022 69.954 68.868 0.106 0.000 0.954 113 T HN 0.872 nan 8.240 nan 0.000 0.438 114 R N 3.785 124.271 120.500 -0.023 0.000 2.445 114 R HA 0.745 5.085 4.340 -0.000 0.000 0.308 114 R C -1.228 175.068 176.300 -0.005 0.000 0.961 114 R CA -0.639 55.450 56.100 -0.017 0.000 0.862 114 R CB 0.694 30.995 30.300 0.001 0.000 1.144 114 R HN 0.529 nan 8.270 nan 0.000 0.447 115 L N 2.217 123.433 121.223 -0.011 0.000 2.376 115 L HA 0.697 5.037 4.340 -0.000 0.000 0.258 115 L C -0.894 175.936 176.870 -0.066 0.000 1.013 115 L CA -1.252 53.559 54.840 -0.049 0.000 0.822 115 L CB 2.281 44.281 42.059 -0.098 0.000 1.388 115 L HN 0.742 nan 8.230 nan 0.000 0.413 116 A N 2.965 125.729 122.820 -0.093 0.000 2.304 116 A HA 0.806 5.126 4.320 -0.000 0.000 0.314 116 A C -1.039 176.437 177.584 -0.179 0.000 1.187 116 A CA -0.365 51.608 52.037 -0.107 0.000 0.810 116 A CB 0.827 19.791 19.000 -0.060 0.000 1.183 116 A HN 0.584 nan 8.150 nan 0.000 0.487 117 L N 4.217 125.297 121.223 -0.239 0.000 2.362 117 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 117 L C -2.224 174.557 176.870 -0.148 0.000 1.002 117 L CA -2.187 52.447 54.840 -0.342 0.000 0.818 117 L CB 2.816 44.490 42.059 -0.642 0.000 1.298 117 L HN 0.512 nan 8.230 nan 0.000 0.420 118 P HA 0.017 nan 4.420 nan 0.000 0.279 118 P C -1.073 176.389 177.300 0.269 0.000 1.239 118 P CA -0.372 62.801 63.100 0.121 0.000 0.789 118 P CB 0.713 32.495 31.700 0.137 0.000 0.933 119 Y N 2.144 122.550 120.300 0.175 0.000 2.717 119 Y HA 0.043 4.593 4.550 -0.000 0.000 0.330 119 Y C 1.210 177.179 175.900 0.115 0.000 1.217 119 Y CA 1.263 59.471 58.100 0.180 0.000 1.506 119 Y CB 0.370 38.753 38.460 -0.128 0.000 1.268 119 Y HN 0.406 nan 8.280 nan 0.000 0.561 120 T N 5.349 119.816 114.554 -0.145 0.000 3.170 120 T HA 0.533 4.882 4.350 -0.000 0.000 0.288 120 T C 0.204 174.776 174.700 -0.213 0.000 0.992 120 T CA 0.189 62.281 62.100 -0.013 0.000 0.909 120 T CB -0.823 68.183 68.868 0.230 0.000 1.133 120 T HN 0.842 nan 8.240 nan 0.000 0.530 121 A N 2.339 124.770 122.820 -0.648 0.000 2.310 121 A HA 0.637 4.957 4.320 -0.000 0.000 0.260 121 A C -1.502 176.024 177.584 -0.097 0.000 1.112 121 A CA -0.902 50.880 52.037 -0.425 0.000 0.804 121 A CB 0.298 18.916 19.000 -0.636 0.000 1.081 121 A HN 0.369 nan 8.150 nan 0.000 0.499 122 P HA 0.204 nan 4.420 nan 0.000 0.290 122 P C -0.500 176.655 177.300 -0.242 0.000 1.447 122 P CA 0.198 63.192 63.100 -0.176 0.000 1.127 122 P CB 0.215 31.763 31.700 -0.252 0.000 1.555 123 H N 0.521 119.623 119.070 0.055 0.000 2.544 123 H HA 0.278 4.834 4.556 -0.000 0.000 0.342 123 H C 1.611 176.977 175.328 0.062 0.000 1.185 123 H CA -0.463 55.602 56.048 0.027 0.000 1.264 123 H CB 2.021 31.747 29.762 -0.060 0.000 1.607 123 H HN 0.015 nan 8.280 nan 0.000 0.550 124 R N 0.319 120.892 120.500 0.121 0.000 2.148 124 R HA 0.115 4.454 4.340 -0.000 0.000 0.227 124 R C 0.403 176.686 176.300 -0.028 0.000 1.103 124 R CA 0.765 56.866 56.100 0.003 0.000 0.983 124 R CB 0.170 30.433 30.300 -0.062 0.000 0.874 124 R HN 0.180 nan 8.270 nan 0.000 0.451 125 V N 0.069 119.984 119.914 0.001 0.000 3.258 125 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 125 V C -1.466 174.523 176.094 -0.173 0.000 1.376 125 V CA -1.069 61.200 62.300 -0.053 0.000 1.063 125 V CB 2.452 34.161 31.823 -0.190 0.000 1.103 125 V HN 0.135 nan 8.190 nan 0.000 0.451 126 L N 2.184 123.164 121.223 -0.406 0.000 2.299 126 L HA 0.992 5.332 4.340 -0.000 0.000 0.268 126 L C 0.039 176.656 176.870 -0.421 0.000 1.012 126 L CA -0.515 53.853 54.840 -0.786 0.000 0.816 126 L CB 1.862 43.303 42.059 -1.030 0.000 1.355 126 L HN 0.846 nan 8.230 nan 0.000 0.457 127 A N -0.539 122.167 122.820 -0.189 0.000 2.423 127 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 127 A C 0.072 177.963 177.584 0.511 0.000 1.104 127 A CA -0.294 51.907 52.037 0.274 0.000 0.757 127 A CB 1.771 20.961 19.000 0.316 0.000 1.313 127 A HN 0.682 nan 8.150 nan 0.000 0.423 128 T N 0.153 114.872 114.554 0.275 0.000 3.033 128 T HA 0.435 4.785 4.350 -0.000 0.000 0.248 128 T C 0.931 175.697 174.700 0.111 0.000 1.040 128 T CA 1.412 63.606 62.100 0.156 0.000 1.133 128 T CB -0.035 68.863 68.868 0.050 0.000 0.895 128 T HN 1.060 nan 8.240 nan 0.000 0.465 129 A N -0.305 122.559 122.820 0.074 0.000 2.464 129 A HA 0.829 5.149 4.320 -0.000 0.000 0.268 129 A C -1.669 176.026 177.584 0.185 0.000 1.244 129 A CA -0.668 51.409 52.037 0.066 0.000 0.871 129 A CB 1.119 20.112 19.000 -0.012 0.000 1.400 129 A HN 0.312 nan 8.150 nan 0.000 0.455 130 Y N -1.124 119.149 120.300 -0.046 0.000 2.365 130 Y HA 0.302 4.852 4.550 -0.000 0.000 0.327 130 Y C -0.491 175.379 175.900 -0.049 0.000 1.356 130 Y CA 0.145 58.226 58.100 -0.032 0.000 1.331 130 Y CB 1.170 39.595 38.460 -0.058 0.000 1.298 130 Y HN 0.769 nan 8.280 nan 0.000 0.456 131 T N 1.953 116.329 114.554 -0.296 0.000 3.438 131 T HA 0.778 5.128 4.350 -0.000 0.000 0.244 131 T C 0.047 174.645 174.700 -0.170 0.000 1.269 131 T CA 0.006 62.013 62.100 -0.155 0.000 1.371 131 T CB 0.357 69.153 68.868 -0.120 0.000 1.002 131 T HN 1.077 nan 8.240 nan 0.000 0.637 158 H N -0.372 118.682 119.070 -0.026 0.000 3.149 158 H HA 0.491 5.047 4.556 -0.000 0.000 0.334 158 H C -1.673 173.555 175.328 -0.166 0.000 1.000 158 H CA -0.818 55.185 56.048 -0.073 0.000 1.415 158 H CB 0.542 30.264 29.762 -0.066 0.000 1.819 158 H HN 0.427 nan 8.280 nan 0.000 0.486 159 L N 4.087 125.235 121.223 -0.126 0.000 2.490 159 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 159 L C -1.630 174.916 176.870 -0.541 0.000 1.201 159 L CA -1.004 53.581 54.840 -0.426 0.000 0.869 159 L CB -0.342 41.513 42.059 -0.340 0.000 1.123 159 L HN 0.505 nan 8.230 nan 0.000 0.484 160 P HA 0.044 nan 4.420 nan 0.000 0.266 160 P C 0.872 177.943 177.300 -0.382 0.000 1.193 160 P CA 0.023 62.709 63.100 -0.690 0.000 0.770 160 P CB 0.360 31.500 31.700 -0.935 0.000 0.836 161 T N 1.008 115.455 114.554 -0.179 0.000 2.592 161 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 161 T C 1.768 176.474 174.700 0.011 0.000 1.060 161 T CA 2.360 64.416 62.100 -0.073 0.000 1.167 161 T CB -1.055 67.786 68.868 -0.045 0.000 0.863 161 T HN 0.671 nan 8.240 nan 0.000 0.431 162 S N 1.247 117.006 115.700 0.097 0.000 2.462 162 S HA -0.096 4.374 4.470 -0.000 0.000 0.243 162 S C 0.846 175.638 174.600 0.319 0.000 1.003 162 S CA 0.608 58.934 58.200 0.211 0.000 0.970 162 S CB -0.886 62.512 63.200 0.329 0.000 0.762 162 S HN 0.337 nan 8.310 nan 0.000 0.510 163 F N 4.179 124.093 119.950 -0.060 0.000 2.668 163 F HA 0.361 4.888 4.527 -0.000 0.000 0.365 163 F C 0.732 176.472 175.800 -0.100 0.000 1.165 163 F CA -1.599 56.342 58.000 -0.098 0.000 1.344 163 F CB -1.773 37.180 39.000 -0.077 0.000 1.658 163 F HN 0.487 nan 8.300 nan 0.000 0.620 164 N N -1.907 116.782 118.700 -0.019 0.000 2.697 164 N HA 0.459 5.198 4.740 -0.000 0.000 0.272 164 N C -0.778 174.602 175.510 -0.217 0.000 1.381 164 N CA -0.795 52.245 53.050 -0.017 0.000 0.797 164 N CB 0.623 39.138 38.487 0.046 0.000 1.523 164 N HN -0.101 nan 8.380 nan 0.000 0.518 165 F N -0.462 119.519 119.950 0.053 0.000 2.708 165 F HA 0.594 5.120 4.527 -0.000 0.000 0.300 165 F C 1.194 177.190 175.800 0.325 0.000 1.118 165 F CA 0.539 58.597 58.000 0.098 0.000 1.307 165 F CB 0.356 39.404 39.000 0.080 0.000 0.986 165 F HN 1.013 nan 8.300 nan 0.000 0.522 166 G N 0.829 109.814 108.800 0.308 0.000 2.526 166 G HA2 0.304 4.264 3.960 -0.000 0.000 0.250 166 G HA3 0.304 4.264 3.960 -0.000 0.000 0.250 166 G C -1.235 173.759 174.900 0.157 0.000 1.289 166 G CA -0.573 44.628 45.100 0.169 0.000 0.947 166 G HN 0.674 nan 8.290 nan 0.000 0.517 167 A N -1.831 120.964 122.820 -0.043 0.000 2.556 167 A HA 0.958 5.278 4.320 -0.000 0.000 0.294 167 A C -0.730 176.898 177.584 0.075 0.000 1.091 167 A CA 0.086 52.151 52.037 0.047 0.000 0.704 167 A CB 2.157 21.139 19.000 -0.030 0.000 1.300 167 A HN 2.024 nan 8.150 nan 0.000 0.406 168 V N 1.049 121.068 119.914 0.174 0.000 2.914 168 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 168 V C -0.446 175.717 176.094 0.116 0.000 1.084 168 V CA -0.629 61.783 62.300 0.186 0.000 0.963 168 V CB 2.119 34.086 31.823 0.240 0.000 1.025 168 V HN 0.891 nan 8.190 nan 0.000 0.432 169 K N 2.434 122.886 120.400 0.088 0.000 2.565 169 K HA 0.790 5.110 4.320 -0.000 0.000 0.251 169 K C -1.613 175.028 176.600 0.070 0.000 0.956 169 K CA -0.315 56.014 56.287 0.069 0.000 0.809 169 K CB 2.086 34.612 32.500 0.044 0.000 1.267 169 K HN 0.908 nan 8.250 nan 0.000 0.438 170 A N 2.711 125.578 122.820 0.078 0.000 2.520 170 A HA 0.275 4.595 4.320 -0.000 0.000 0.298 170 A C 0.735 178.366 177.584 0.077 0.000 1.051 170 A CA -0.469 51.635 52.037 0.112 0.000 0.690 170 A CB 1.657 20.780 19.000 0.205 0.000 1.281 170 A HN 0.981 nan 8.150 nan 0.000 0.402 171 E N 0.751 120.982 120.200 0.052 0.000 2.200 171 E HA -0.207 4.143 4.350 -0.000 0.000 0.211 171 E C -0.028 176.574 176.600 0.004 0.000 1.048 171 E CA 2.152 58.558 56.400 0.009 0.000 0.851 171 E CB 0.034 29.718 29.700 -0.027 0.000 0.747 171 E HN 0.693 nan 8.360 nan 0.000 0.462 172 T N -0.084 114.477 114.554 0.012 0.000 2.991 172 T HA 0.520 4.869 4.350 -0.000 0.000 0.303 172 T C -0.355 174.373 174.700 0.046 0.000 1.015 172 T CA -0.590 61.513 62.100 0.004 0.000 1.007 172 T CB 1.577 70.419 68.868 -0.043 0.000 1.034 172 T HN 0.049 nan 8.240 nan 0.000 0.446 173 I N 3.017 123.610 120.570 0.039 0.000 2.555 173 I HA 0.183 4.353 4.170 -0.000 0.000 0.275 173 I C 1.270 177.393 176.117 0.011 0.000 1.082 173 I CA -0.467 60.860 61.300 0.046 0.000 1.167 173 I CB 1.225 39.243 38.000 0.030 0.000 1.312 173 I HN 0.681 nan 8.210 nan 0.000 0.493 174 T N 2.887 117.449 114.554 0.014 0.000 2.708 174 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 174 T C 0.701 175.389 174.700 -0.020 0.000 1.037 174 T CA 1.419 63.516 62.100 -0.005 0.000 1.146 174 T CB 0.093 68.959 68.868 -0.003 0.000 0.865 174 T HN 0.615 nan 8.240 nan 0.000 0.435 175 E N -0.722 119.464 120.200 -0.022 0.000 2.390 175 E HA 0.560 4.910 4.350 -0.000 0.000 0.277 175 E C -2.191 174.367 176.600 -0.069 0.000 0.939 175 E CA -0.802 55.569 56.400 -0.049 0.000 0.769 175 E CB 1.721 31.393 29.700 -0.046 0.000 1.251 175 E HN 0.018 nan 8.360 nan 0.000 0.450 176 L N 3.776 124.940 121.223 -0.098 0.000 2.464 176 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 176 L C -2.053 174.768 176.870 -0.082 0.000 0.965 176 L CA -0.314 54.459 54.840 -0.111 0.000 0.833 176 L CB 1.695 43.640 42.059 -0.191 0.000 1.296 176 L HN 0.604 nan 8.230 nan 0.000 0.405 177 L N 4.987 126.167 121.223 -0.073 0.000 2.371 177 L HA 0.934 5.274 4.340 -0.000 0.000 0.262 177 L C -0.848 176.101 176.870 0.131 0.000 1.006 177 L CA -1.029 53.808 54.840 -0.006 0.000 0.818 177 L CB 2.248 44.218 42.059 -0.149 0.000 1.354 177 L HN 0.449 nan 8.230 nan 0.000 0.415 178 V N -0.337 119.735 119.914 0.263 0.000 3.007 178 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 178 V C -0.987 175.196 176.094 0.149 0.000 1.120 178 V CA -0.858 61.577 62.300 0.226 0.000 0.980 178 V CB 2.045 33.898 31.823 0.049 0.000 1.033 178 V HN 0.826 nan 8.190 nan 0.000 0.429 179 R N 2.812 123.217 120.500 -0.159 0.000 2.538 179 R HA 0.732 5.072 4.340 -0.000 0.000 0.292 179 R C -1.094 175.011 176.300 -0.326 0.000 1.008 179 R CA -0.651 55.161 56.100 -0.480 0.000 0.896 179 R CB 2.125 31.689 30.300 -1.226 0.000 1.187 179 R HN 0.939 nan 8.270 nan 0.000 0.440 180 M N 4.639 124.091 119.600 -0.247 0.000 2.108 180 M HA 0.343 4.823 4.480 -0.000 0.000 0.354 180 M C -0.441 175.779 176.300 -0.133 0.000 1.229 180 M CA -0.357 54.840 55.300 -0.171 0.000 1.081 180 M CB 1.257 33.804 32.600 -0.088 0.000 1.606 180 M HN 0.265 nan 8.290 nan 0.000 0.467 181 K N 2.658 122.999 120.400 -0.099 0.000 2.156 181 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 181 K C 0.109 176.742 176.600 0.056 0.000 0.950 181 K CA -0.703 55.559 56.287 -0.041 0.000 0.849 181 K CB 1.599 34.068 32.500 -0.052 0.000 1.100 181 K HN 0.572 nan 8.250 nan 0.000 0.434 182 R N -0.440 120.113 120.500 0.088 0.000 3.878 182 R HA -0.203 4.136 4.340 -0.000 0.000 0.330 182 R C -0.224 176.218 176.300 0.236 0.000 1.186 182 R CA 0.810 57.009 56.100 0.165 0.000 0.885 182 R CB -1.809 28.637 30.300 0.243 0.000 1.377 182 R HN 0.841 nan 8.270 nan 0.000 0.523 183 A N 1.319 124.247 122.820 0.180 0.000 2.565 183 A HA 0.123 4.443 4.320 -0.000 0.000 0.237 183 A C 0.242 177.960 177.584 0.223 0.000 1.053 183 A CA 0.711 52.879 52.037 0.220 0.000 0.755 183 A CB 0.116 19.202 19.000 0.144 0.000 0.980 183 A HN 0.341 nan 8.150 nan 0.000 0.506 184 E N 1.282 121.667 120.200 0.308 0.000 2.256 184 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 184 E C -1.330 175.431 176.600 0.268 0.000 0.877 184 E CA -0.463 56.067 56.400 0.216 0.000 0.757 184 E CB 1.953 31.828 29.700 0.293 0.000 1.183 184 E HN 0.608 nan 8.360 nan 0.000 0.418 185 L N 2.722 123.965 121.223 0.032 0.000 2.370 185 L HA 0.593 4.932 4.340 -0.000 0.000 0.266 185 L C -1.358 175.481 176.870 -0.051 0.000 1.002 185 L CA -1.063 53.876 54.840 0.165 0.000 0.818 185 L CB 1.171 43.309 42.059 0.132 0.000 1.325 185 L HN 0.537 nan 8.230 nan 0.000 0.418 186 Y N -0.372 120.053 120.300 0.208 0.000 2.421 186 Y HA 0.451 5.001 4.550 -0.000 0.000 0.339 186 Y C -0.147 175.893 175.900 0.233 0.000 0.996 186 Y CA -1.301 56.915 58.100 0.194 0.000 1.046 186 Y CB 1.954 40.527 38.460 0.187 0.000 1.226 186 Y HN 0.643 nan 8.280 nan 0.000 0.445 187 C N 2.590 122.072 119.300 0.303 0.000 1.500 187 C HA -0.106 4.354 4.460 -0.000 0.000 0.228 187 C C -2.674 172.412 174.990 0.160 0.000 0.664 187 C CA -1.682 57.471 59.018 0.225 0.000 3.225 187 C CB -1.501 26.414 27.740 0.291 0.000 1.911 187 C HN 0.485 nan 8.230 nan 0.000 0.319 188 P HA 0.529 nan 4.420 nan 0.000 0.282 188 P C -0.049 177.286 177.300 0.057 0.000 1.249 188 P CA -0.047 63.097 63.100 0.074 0.000 0.806 188 P CB 0.682 32.413 31.700 0.053 0.000 0.984 189 R N 2.606 123.132 120.500 0.043 0.000 2.873 189 R HA 0.602 4.942 4.340 -0.000 0.000 0.264 189 R C -2.425 173.885 176.300 0.017 0.000 1.026 189 R CA -1.988 54.127 56.100 0.025 0.000 1.002 189 R CB 0.058 30.367 30.300 0.016 0.000 1.174 189 R HN 0.320 nan 8.270 nan 0.000 0.488 190 P HA 0.227 nan 4.420 nan 0.000 0.273 190 P C -0.670 176.630 177.300 -0.000 0.000 1.250 190 P CA -0.277 62.826 63.100 0.006 0.000 0.793 190 P CB 0.583 32.285 31.700 0.004 0.000 1.011 191 I N -0.135 120.434 120.570 -0.002 0.000 2.637 191 I HA 0.239 4.408 4.170 -0.000 0.000 0.285 191 I C -1.959 174.153 176.117 -0.008 0.000 1.222 191 I CA -0.715 60.580 61.300 -0.009 0.000 1.067 191 I CB 0.693 38.689 38.000 -0.007 0.000 1.279 191 I HN -0.024 nan 8.210 nan 0.000 0.441 192 L N 8.224 129.440 121.223 -0.012 0.000 2.344 192 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 192 L C -1.553 175.309 176.870 -0.012 0.000 1.035 192 L CA -1.142 53.693 54.840 -0.008 0.000 0.807 192 L CB 0.388 42.444 42.059 -0.005 0.000 1.237 192 L HN 0.600 nan 8.230 nan 0.000 0.442 193 P HA 0.468 nan 4.420 nan 0.000 0.346 193 P C -0.653 176.649 177.300 0.004 0.000 1.303 193 P CA -0.432 62.659 63.100 -0.015 0.000 0.801 193 P CB 1.286 32.973 31.700 -0.022 0.000 1.827 194 I N -0.171 120.408 120.570 0.015 0.000 2.488 194 I HA 0.245 4.415 4.170 -0.000 0.000 0.299 194 I C 0.453 176.628 176.117 0.096 0.000 0.984 194 I CA -0.531 60.816 61.300 0.078 0.000 1.250 194 I CB 0.909 39.012 38.000 0.173 0.000 1.389 194 I HN 0.397 nan 8.210 nan 0.000 0.488 195 Q N 7.502 127.353 119.800 0.084 0.000 2.337 195 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 195 Q C -2.242 173.806 176.000 0.080 0.000 0.997 195 Q CA -1.264 54.578 55.803 0.065 0.000 0.925 195 Q CB 0.647 29.408 28.738 0.039 0.000 1.212 195 Q HN 0.329 nan 8.270 nan 0.000 0.436 196 P HA 0.005 nan 4.420 nan 0.000 0.275 196 P C 0.077 177.382 177.300 0.010 0.000 1.228 196 P CA -0.217 62.920 63.100 0.061 0.000 0.786 196 P CB 1.633 33.394 31.700 0.102 0.000 0.927 197 T N 1.083 115.617 114.554 -0.033 0.000 2.701 197 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 197 T C 1.197 175.887 174.700 -0.017 0.000 1.040 197 T CA 1.778 63.859 62.100 -0.031 0.000 1.147 197 T CB -0.783 68.052 68.868 -0.056 0.000 0.865 197 T HN 0.571 nan 8.240 nan 0.000 0.426 198 G N -0.253 108.535 108.800 -0.020 0.000 2.773 198 G HA2 0.301 4.261 3.960 -0.000 0.000 0.186 198 G HA3 0.301 4.261 3.960 -0.000 0.000 0.186 198 G C 0.317 175.221 174.900 0.006 0.000 1.411 198 G CA 0.243 45.339 45.100 -0.007 0.000 1.054 198 G HN 0.254 nan 8.290 nan 0.000 0.579 199 D N -0.077 120.328 120.400 0.009 0.000 2.219 199 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 199 D C 1.191 177.507 176.300 0.028 0.000 0.970 199 D CA 0.781 54.790 54.000 0.016 0.000 0.851 199 D CB 0.192 40.999 40.800 0.012 0.000 0.943 199 D HN 0.438 nan 8.370 nan 0.000 0.488 200 R N -1.316 119.207 120.500 0.037 0.000 2.752 200 R HA 0.315 4.655 4.340 -0.000 0.000 0.271 200 R C -0.921 175.440 176.300 0.102 0.000 1.026 200 R CA -0.790 55.349 56.100 0.065 0.000 0.901 200 R CB 0.765 31.097 30.300 0.053 0.000 1.243 200 R HN -0.102 nan 8.270 nan 0.000 0.463 201 H N 2.157 121.230 119.070 0.006 0.000 2.746 201 H HA 0.319 4.875 4.556 -0.000 0.000 0.269 201 H C -0.963 174.369 175.328 0.006 0.000 1.248 201 H CA -0.429 55.623 56.048 0.006 0.000 1.258 201 H CB 0.367 30.133 29.762 0.007 0.000 1.441 201 H HN 0.411 nan 8.280 nan 0.000 0.508 202 K N 3.769 124.272 120.400 0.171 0.000 2.154 202 K HA 0.270 4.590 4.320 -0.000 0.000 0.264 202 K C 0.046 176.739 176.600 0.155 0.000 1.008 202 K CA -0.524 55.844 56.287 0.135 0.000 0.937 202 K CB 1.286 33.818 32.500 0.053 0.000 1.002 202 K HN 0.716 nan 8.250 nan 0.000 0.469 203 Q N 0.097 119.973 119.800 0.126 0.000 2.804 203 Q HA 0.375 4.715 4.340 -0.000 0.000 0.302 203 Q C -2.937 173.100 176.000 0.063 0.000 0.885 203 Q CA -1.591 54.275 55.803 0.106 0.000 0.759 203 Q CB 0.731 29.580 28.738 0.185 0.000 1.465 203 Q HN 0.346 nan 8.270 nan 0.000 0.432 204 P HA 0.326 nan 4.420 nan 0.000 0.282 204 P C -1.375 175.942 177.300 0.028 0.000 1.274 204 P CA -0.203 62.916 63.100 0.032 0.000 0.770 204 P CB 0.568 32.283 31.700 0.026 0.000 0.867 205 L N 3.722 124.959 121.223 0.023 0.000 2.334 205 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 205 L C 0.305 177.184 176.870 0.014 0.000 1.013 205 L CA -1.087 53.763 54.840 0.017 0.000 0.816 205 L CB 1.808 43.876 42.059 0.016 0.000 1.278 205 L HN 0.167 nan 8.230 nan 0.000 0.431 206 V N 3.205 123.125 119.914 0.011 0.000 2.555 206 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 206 V C 0.593 176.693 176.094 0.010 0.000 1.012 206 V CA 0.537 62.843 62.300 0.010 0.000 1.180 206 V CB -0.445 31.382 31.823 0.008 0.000 0.887 206 V HN 0.878 nan 8.190 nan 0.000 0.476 207 A N 7.594 130.419 122.820 0.010 0.000 2.479 207 A HA 0.970 5.290 4.320 -0.000 0.000 0.296 207 A C -2.183 175.406 177.584 0.008 0.000 1.121 207 A CA -1.336 50.707 52.037 0.009 0.000 0.743 207 A CB 1.198 20.204 19.000 0.010 0.000 1.323 207 A HN 0.716 nan 8.150 nan 0.000 0.415 208 P HA 0.494 nan 4.420 nan 0.000 0.274 208 P C -0.102 177.201 177.300 0.006 0.000 1.237 208 P CA -0.050 63.054 63.100 0.007 0.000 0.793 208 P CB 0.810 32.514 31.700 0.007 0.000 0.977 209 A N 2.715 125.538 122.820 0.006 0.000 2.520 209 A HA 0.069 4.389 4.320 -0.000 0.000 0.245 209 A C 1.700 179.287 177.584 0.005 0.000 1.072 209 A CA -0.346 51.694 52.037 0.005 0.000 0.761 209 A CB 0.097 19.100 19.000 0.005 0.000 1.004 209 A HN 0.688 nan 8.150 nan 0.000 0.499 210 K N 2.961 123.364 120.400 0.005 0.000 2.015 210 K HA -0.232 4.088 4.320 -0.000 0.000 0.216 210 K C 0.527 177.129 176.600 0.004 0.000 1.052 210 K CA 2.012 58.302 56.287 0.005 0.000 0.937 210 K CB -1.006 31.496 32.500 0.005 0.000 0.719 210 K HN 0.904 nan 8.250 nan 0.000 0.446 211 Q N 0.000 119.802 119.800 0.004 0.000 2.315 211 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 211 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 211 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 211 Q HN 0.000 nan 8.270 nan 0.000 0.481