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 2gpl_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.283 176.300 -0.029 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 9 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 10 R N 0.311 120.792 120.500 -0.032 0.000 2.536 10 R HA 0.593 4.933 4.340 0.000 0.000 0.269 10 R C 0.364 176.653 176.300 -0.018 0.000 1.113 10 R CA -0.072 56.005 56.100 -0.038 0.000 0.948 10 R CB 1.351 31.594 30.300 -0.095 0.000 1.237 10 R HN 0.410 nan 8.270 nan 0.000 0.441 11 G N 1.132 109.932 108.800 0.000 0.000 2.378 11 G HA2 -0.170 3.790 3.960 0.000 0.000 0.334 11 G HA3 -0.170 3.790 3.960 0.000 0.000 0.334 11 G C 0.469 175.386 174.900 0.030 0.000 1.339 11 G CA 0.747 45.855 45.100 0.013 0.000 1.158 11 G HN 0.990 nan 8.290 nan 0.000 0.636 12 E N -2.204 117.977 120.200 -0.032 0.000 4.809 12 E HA -0.403 3.947 4.350 0.000 0.000 0.177 12 E C 0.635 177.220 176.600 -0.024 0.000 0.994 12 E CA 2.431 58.817 56.400 -0.023 0.000 1.398 12 E CB -0.649 29.039 29.700 -0.020 0.000 1.720 12 E HN 1.815 nan 8.360 nan 0.000 0.335 13 S N -2.108 113.628 115.700 0.059 0.000 2.651 13 S HA 0.209 4.679 4.470 0.000 0.000 0.270 13 S C -0.295 174.223 174.600 -0.136 0.000 0.659 13 S CA -0.011 58.158 58.200 -0.052 0.000 1.282 13 S CB -0.186 62.898 63.200 -0.195 0.000 1.578 13 S HN 0.375 nan 8.310 nan 0.000 0.493 14 D N -0.077 120.271 120.400 -0.086 0.000 5.004 14 D HA 0.139 4.779 4.640 0.000 0.000 0.132 14 D C -1.107 175.143 176.300 -0.083 0.000 0.647 14 D CA 0.910 54.881 54.000 -0.047 0.000 0.939 14 D CB -1.148 39.657 40.800 0.008 0.000 0.696 14 D HN 0.887 nan 8.370 nan 0.000 0.599 15 F N 0.309 120.326 119.950 0.112 0.000 2.608 15 F HA 0.516 5.043 4.527 0.000 0.000 0.309 15 F C 0.173 175.922 175.800 -0.085 0.000 1.103 15 F CA -0.551 57.426 58.000 -0.038 0.000 0.954 15 F CB 1.963 40.943 39.000 -0.033 0.000 1.267 15 F HN 0.270 nan 8.300 nan 0.000 0.444 16 S N 2.055 117.614 115.700 -0.236 0.000 2.645 16 S HA 0.428 4.898 4.470 0.000 0.000 0.266 16 S C -2.206 172.368 174.600 -0.044 0.000 1.258 16 S CA -1.062 56.891 58.200 -0.412 0.000 0.990 16 S CB 1.383 64.087 63.200 -0.827 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.556 17 P HA -0.005 nan 4.420 nan 0.000 0.236 17 P C 0.843 178.130 177.300 -0.023 0.000 1.172 17 P CA 0.780 63.895 63.100 0.027 0.000 0.759 17 P CB -0.421 31.314 31.700 0.058 0.000 0.843 18 S N -1.273 114.241 115.700 -0.311 0.000 2.812 18 S HA -0.068 4.402 4.470 0.000 0.000 0.253 18 S C 1.989 176.480 174.600 -0.181 0.000 0.990 18 S CA 0.624 58.717 58.200 -0.180 0.000 1.010 18 S CB -1.915 61.209 63.200 -0.126 0.000 0.787 18 S HN 0.349 nan 8.310 nan 0.000 0.547 19 G N 2.299 111.045 108.800 -0.090 0.000 2.445 19 G HA2 -0.519 3.441 3.960 0.000 0.000 0.257 19 G HA3 -0.519 3.441 3.960 0.000 0.000 0.257 19 G C 0.284 175.207 174.900 0.038 0.000 0.998 19 G CA 0.946 45.963 45.100 -0.137 0.000 0.656 19 G HN 1.150 nan 8.290 nan 0.000 0.580 20 N N 0.390 119.094 118.700 0.006 0.000 2.028 20 N HA 0.005 4.745 4.740 0.000 0.000 0.268 20 N C 0.537 176.048 175.510 0.002 0.000 1.217 20 N CA 1.063 54.115 53.050 0.004 0.000 0.849 20 N CB -0.252 38.236 38.487 0.002 0.000 1.050 20 N HN 1.451 nan 8.380 nan 0.000 0.479 21 L N -1.397 119.753 121.223 -0.121 0.000 3.133 21 L HA -0.284 4.056 4.340 0.000 0.000 0.532 21 L C 0.846 177.557 176.870 -0.264 0.000 1.002 21 L CA 0.164 54.857 54.840 -0.245 0.000 1.276 21 L CB -0.881 41.072 42.059 -0.177 0.000 1.195 21 L HN 0.577 nan 8.230 nan 0.000 0.594 22 F N 0.740 120.534 119.950 -0.261 0.000 2.032 22 F HA -0.323 4.204 4.527 0.000 0.000 0.297 22 F C 2.399 177.728 175.800 -0.785 0.000 1.125 22 F CA 2.135 59.784 58.000 -0.586 0.000 1.202 22 F CB -0.281 38.420 39.000 -0.500 0.000 0.958 22 F HN 0.633 nan 8.300 nan 0.000 0.491 23 Q N 0.185 119.852 119.800 -0.221 0.000 2.197 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 23 Q C 2.494 178.378 176.000 -0.194 0.000 0.984 23 Q CA 1.380 57.067 55.803 -0.194 0.000 0.869 23 Q CB -0.931 27.722 28.738 -0.142 0.000 0.906 23 Q HN 0.351 nan 8.270 nan 0.000 0.426 24 V N 1.141 120.963 119.914 -0.153 0.000 2.453 24 V HA -0.174 3.946 4.120 0.000 0.000 0.247 24 V C 2.176 178.242 176.094 -0.047 0.000 1.048 24 V CA 1.441 63.687 62.300 -0.090 0.000 1.049 24 V CB -0.297 31.519 31.823 -0.012 0.000 0.672 24 V HN 0.252 nan 8.190 nan 0.000 0.457 25 E N -0.332 119.817 120.200 -0.086 0.000 2.072 25 E HA -0.165 4.185 4.350 0.000 0.000 0.191 25 E C 2.185 178.878 176.600 0.155 0.000 0.985 25 E CA 1.285 57.688 56.400 0.005 0.000 0.801 25 E CB -0.411 29.272 29.700 -0.029 0.000 0.750 25 E HN 0.657 nan 8.360 nan 0.000 0.452 26 Y N 0.989 121.318 120.300 0.049 0.000 2.352 26 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 26 Y C 2.660 178.565 175.900 0.010 0.000 1.136 26 Y CA 0.510 58.632 58.100 0.037 0.000 1.227 26 Y CB -1.093 37.392 38.460 0.040 0.000 0.991 26 Y HN -0.015 nan 8.280 nan 0.000 0.545 27 S N -0.164 115.615 115.700 0.132 0.000 2.368 27 S HA -0.116 4.354 4.470 0.000 0.000 0.224 27 S C 1.993 176.636 174.600 0.071 0.000 1.029 27 S CA 0.746 58.981 58.200 0.058 0.000 0.988 27 S CB -0.317 62.874 63.200 -0.015 0.000 0.838 27 S HN 0.228 nan 8.310 nan 0.000 0.462 28 L N 2.027 123.297 121.223 0.079 0.000 2.191 28 L HA 0.055 4.395 4.340 0.000 0.000 0.212 28 L C 2.532 179.448 176.870 0.077 0.000 1.103 28 L CA 1.486 56.373 54.840 0.079 0.000 0.769 28 L CB -0.990 41.116 42.059 0.079 0.000 0.908 28 L HN 0.289 nan 8.230 nan 0.000 0.438 29 E N -0.502 119.753 120.200 0.092 0.000 2.047 29 E HA -0.096 4.254 4.350 0.000 0.000 0.191 29 E C 2.322 178.950 176.600 0.048 0.000 0.987 29 E CA 1.276 57.718 56.400 0.070 0.000 0.799 29 E CB -0.352 29.393 29.700 0.076 0.000 0.752 29 E HN 0.403 nan 8.360 nan 0.000 0.449 30 A N 1.284 124.134 122.820 0.051 0.000 1.978 30 A HA -0.163 4.157 4.320 0.000 0.000 0.220 30 A C 2.303 179.908 177.584 0.034 0.000 1.170 30 A CA 1.149 53.208 52.037 0.036 0.000 0.636 30 A CB -0.694 18.328 19.000 0.037 0.000 0.810 30 A HN 0.196 nan 8.150 nan 0.000 0.448 31 I N -0.844 119.753 120.570 0.044 0.000 2.394 31 I HA -0.227 3.943 4.170 0.000 0.000 0.251 31 I C 2.274 178.408 176.117 0.028 0.000 1.136 31 I CA 1.274 62.599 61.300 0.042 0.000 1.425 31 I CB -0.258 37.780 38.000 0.062 0.000 1.079 31 I HN 0.302 nan 8.210 nan 0.000 0.425 32 K N 0.873 121.290 120.400 0.028 0.000 2.147 32 K HA -0.097 4.223 4.320 0.000 0.000 0.205 32 K C 1.884 178.488 176.600 0.008 0.000 1.049 32 K CA 1.144 57.440 56.287 0.015 0.000 0.936 32 K CB -0.105 32.406 32.500 0.018 0.000 0.722 32 K HN 0.337 nan 8.250 nan 0.000 0.446 33 L N 0.434 121.663 121.223 0.011 0.000 2.478 33 L HA 0.033 4.373 4.340 0.000 0.000 0.223 33 L C 1.384 178.257 176.870 0.004 0.000 1.140 33 L CA -0.229 54.614 54.840 0.006 0.000 0.842 33 L CB -0.590 41.473 42.059 0.007 0.000 0.953 33 L HN 0.097 nan 8.230 nan 0.000 0.452 34 G N -0.378 108.426 108.800 0.006 0.000 2.634 34 G HA2 0.215 4.175 3.960 0.000 0.000 0.255 34 G HA3 0.215 4.175 3.960 0.000 0.000 0.255 34 G C -0.082 174.817 174.900 -0.003 0.000 1.205 34 G CA -0.387 44.716 45.100 0.004 0.000 0.884 34 G HN 0.075 nan 8.290 nan 0.000 0.549 35 S N -0.339 115.359 115.700 -0.003 0.000 2.562 35 S HA 0.232 4.702 4.470 0.000 0.000 0.281 35 S C 0.852 175.444 174.600 -0.014 0.000 1.333 35 S CA -0.228 57.968 58.200 -0.008 0.000 1.052 35 S CB 0.692 63.889 63.200 -0.005 0.000 0.884 35 S HN 0.658 nan 8.310 nan 0.000 0.506 36 T N 2.968 117.510 114.554 -0.020 0.000 2.932 36 T HA 0.447 4.797 4.350 0.000 0.000 0.312 36 T C 0.139 174.819 174.700 -0.033 0.000 1.071 36 T CA -0.174 61.908 62.100 -0.031 0.000 1.128 36 T CB 0.474 69.323 68.868 -0.031 0.000 0.984 36 T HN 0.754 nan 8.240 nan 0.000 0.549 37 A N 2.895 125.687 122.820 -0.047 0.000 2.455 37 A HA 0.769 5.089 4.320 0.000 0.000 0.300 37 A C -0.941 176.603 177.584 -0.068 0.000 1.040 37 A CA -0.743 51.267 52.037 -0.045 0.000 0.697 37 A CB 1.101 20.080 19.000 -0.035 0.000 1.265 37 A HN 0.789 nan 8.150 nan 0.000 0.407 38 I N 1.336 121.871 120.570 -0.059 0.000 2.647 38 I HA 0.653 4.823 4.170 0.000 0.000 0.295 38 I C 0.409 176.493 176.117 -0.054 0.000 1.078 38 I CA -0.670 60.588 61.300 -0.070 0.000 1.048 38 I CB 2.735 40.703 38.000 -0.054 0.000 1.239 38 I HN 0.776 nan 8.210 nan 0.000 0.421 39 G N 6.430 115.191 108.800 -0.064 0.000 2.643 39 G HA2 0.793 4.753 3.960 0.000 0.000 0.305 39 G HA3 0.793 4.753 3.960 0.000 0.000 0.305 39 G C -1.131 173.755 174.900 -0.023 0.000 1.387 39 G CA -0.364 44.716 45.100 -0.033 0.000 0.982 39 G HN 0.441 nan 8.290 nan 0.000 0.501 40 I N 1.617 122.196 120.570 0.015 0.000 2.447 40 I HA 0.520 4.690 4.170 0.000 0.000 0.287 40 I C 0.096 176.266 176.117 0.088 0.000 1.023 40 I CA -0.979 60.361 61.300 0.066 0.000 1.083 40 I CB 2.244 40.313 38.000 0.114 0.000 1.245 40 I HN 0.566 nan 8.210 nan 0.000 0.434 41 A N 4.625 127.515 122.820 0.117 0.000 2.271 41 A HA 0.785 5.105 4.320 0.000 0.000 0.317 41 A C 0.006 177.741 177.584 0.252 0.000 1.245 41 A CA -0.386 51.731 52.037 0.134 0.000 0.857 41 A CB 0.827 19.883 19.000 0.093 0.000 1.175 41 A HN 0.750 nan 8.150 nan 0.000 0.512 42 T N -0.701 113.924 114.554 0.119 0.000 2.907 42 T HA 0.461 4.811 4.350 0.000 0.000 0.290 42 T C 0.399 175.109 174.700 0.016 0.000 1.066 42 T CA -0.763 61.400 62.100 0.104 0.000 1.012 42 T CB 1.273 70.150 68.868 0.014 0.000 1.184 42 T HN 0.452 nan 8.240 nan 0.000 0.522 43 K N -0.029 120.411 120.400 0.067 0.000 2.555 43 K HA 0.084 4.404 4.320 0.000 0.000 0.193 43 K C 1.055 177.684 176.600 0.049 0.000 1.032 43 K CA 0.659 57.031 56.287 0.143 0.000 1.004 43 K CB 0.070 32.651 32.500 0.135 0.000 0.804 43 K HN 0.632 nan 8.250 nan 0.000 0.496 44 E N -0.117 119.973 120.200 -0.182 0.000 2.583 44 E HA 0.132 4.482 4.350 0.000 0.000 0.213 44 E C 0.130 176.392 176.600 -0.563 0.000 0.989 44 E CA -0.379 55.887 56.400 -0.223 0.000 0.991 44 E CB 1.146 30.782 29.700 -0.107 0.000 1.040 44 E HN 0.338 nan 8.360 nan 0.000 0.481 45 G N -0.157 107.930 108.800 -1.188 0.000 2.359 45 G HA2 0.006 3.966 3.960 0.000 0.000 0.303 45 G HA3 0.006 3.966 3.960 0.000 0.000 0.303 45 G C -1.516 173.073 174.900 -0.518 0.000 1.293 45 G CA -0.893 43.492 45.100 -1.192 0.000 0.964 45 G HN -0.018 nan 8.290 nan 0.000 0.531 46 V N -0.289 119.524 119.914 -0.169 0.000 2.588 46 V HA 0.706 4.826 4.120 0.000 0.000 0.304 46 V C 0.174 176.267 176.094 -0.001 0.000 1.042 46 V CA -0.804 61.492 62.300 -0.007 0.000 0.877 46 V CB 1.604 33.497 31.823 0.117 0.000 0.996 46 V HN 0.864 nan 8.190 nan 0.000 0.425 47 V N 5.423 125.332 119.914 -0.010 0.000 2.547 47 V HA 0.579 4.699 4.120 0.000 0.000 0.299 47 V C -0.653 175.416 176.094 -0.042 0.000 1.040 47 V CA -0.594 61.675 62.300 -0.052 0.000 0.913 47 V CB 1.749 33.545 31.823 -0.046 0.000 0.992 47 V HN 0.594 nan 8.190 nan 0.000 0.449 48 L N 3.513 124.683 121.223 -0.087 0.000 2.409 48 L HA 0.883 5.223 4.340 0.000 0.000 0.272 48 L C 0.167 176.979 176.870 -0.097 0.000 0.980 48 L CA 0.215 55.026 54.840 -0.048 0.000 0.826 48 L CB 1.790 43.868 42.059 0.032 0.000 1.268 48 L HN 0.788 nan 8.230 nan 0.000 0.407 49 G N 2.508 111.267 108.800 -0.068 0.000 2.571 49 G HA2 0.730 4.690 3.960 0.000 0.000 0.304 49 G HA3 0.730 4.690 3.960 0.000 0.000 0.304 49 G C -1.549 173.326 174.900 -0.042 0.000 1.314 49 G CA -0.482 44.576 45.100 -0.071 0.000 0.975 49 G HN 0.682 nan 8.290 nan 0.000 0.485 50 V N -1.494 118.399 119.914 -0.034 0.000 3.114 50 V HA 0.769 4.889 4.120 0.000 0.000 0.308 50 V C -0.570 175.513 176.094 -0.017 0.000 1.168 50 V CA -1.234 61.052 62.300 -0.022 0.000 1.015 50 V CB 1.980 33.797 31.823 -0.011 0.000 1.050 50 V HN 0.861 nan 8.190 nan 0.000 0.433 51 E N 1.269 121.461 120.200 -0.014 0.000 2.130 51 E HA 0.342 4.692 4.350 0.000 0.000 0.284 51 E C 0.270 176.867 176.600 -0.005 0.000 1.018 51 E CA -0.605 55.790 56.400 -0.010 0.000 0.817 51 E CB 1.713 31.406 29.700 -0.011 0.000 1.078 51 E HN 0.705 nan 8.360 nan 0.000 0.396 52 K N 2.730 123.128 120.400 -0.002 0.000 2.009 52 K HA -0.133 4.187 4.320 0.000 0.000 0.210 52 K C 0.510 177.111 176.600 0.001 0.000 1.049 52 K CA 1.185 57.473 56.287 0.001 0.000 0.929 52 K CB -0.131 32.371 32.500 0.003 0.000 0.714 52 K HN 0.660 nan 8.250 nan 0.000 0.440 53 R N -0.424 120.076 120.500 0.000 0.000 3.209 53 R HA -0.208 4.132 4.340 0.000 0.000 0.252 53 R C -0.980 175.321 176.300 0.002 0.000 0.958 53 R CA 0.131 56.231 56.100 0.000 0.000 0.651 53 R CB -1.785 28.514 30.300 -0.001 0.000 1.142 53 R HN 0.308 nan 8.270 nan 0.000 0.441 54 A N 0.569 123.391 122.820 0.002 0.000 2.429 54 A HA 0.198 4.518 4.320 0.000 0.000 0.242 54 A C 1.474 179.060 177.584 0.002 0.000 1.088 54 A CA 0.523 52.562 52.037 0.003 0.000 0.784 54 A CB 0.298 19.300 19.000 0.004 0.000 1.038 54 A HN 0.706 nan 8.150 nan 0.000 0.501 55 T N -2.334 112.221 114.554 0.003 0.000 3.069 55 T HA 0.423 4.773 4.350 0.000 0.000 0.252 55 T C 0.371 175.072 174.700 0.002 0.000 1.053 55 T CA 0.538 62.640 62.100 0.002 0.000 0.964 55 T CB -0.272 68.597 68.868 0.002 0.000 1.005 55 T HN 1.378 nan 8.240 nan 0.000 0.532 56 S N 1.085 116.786 115.700 0.002 0.000 2.552 56 S HA 0.468 4.938 4.470 0.000 0.000 0.272 56 S C -2.507 172.095 174.600 0.003 0.000 1.150 56 S CA -1.002 57.199 58.200 0.002 0.000 0.849 56 S CB 1.921 65.123 63.200 0.002 0.000 1.113 56 S HN -0.073 nan 8.310 nan 0.000 0.458 57 P HA 0.057 nan 4.420 nan 0.000 0.226 57 P C 1.323 178.625 177.300 0.003 0.000 1.153 57 P CA 0.619 63.720 63.100 0.003 0.000 0.777 57 P CB 0.019 31.720 31.700 0.002 0.000 0.794 58 L N -0.977 120.248 121.223 0.003 0.000 2.478 58 L HA 0.053 4.393 4.340 0.000 0.000 0.223 58 L C 1.471 178.343 176.870 0.004 0.000 1.140 58 L CA -0.044 54.798 54.840 0.003 0.000 0.842 58 L CB -0.292 41.768 42.059 0.003 0.000 0.953 58 L HN 0.057 nan 8.230 nan 0.000 0.452 59 L N 1.831 123.056 121.223 0.004 0.000 2.360 59 L HA 0.125 4.465 4.340 0.000 0.000 0.276 59 L C 0.105 176.979 176.870 0.006 0.000 1.121 59 L CA 0.352 55.195 54.840 0.005 0.000 0.845 59 L CB 0.697 42.759 42.059 0.005 0.000 1.143 59 L HN 0.199 nan 8.230 nan 0.000 0.452 60 E N 3.296 123.500 120.200 0.006 0.000 1.944 60 E HA -0.015 4.335 4.350 0.000 0.000 0.272 60 E C 1.360 177.965 176.600 0.008 0.000 1.195 60 E CA 0.200 56.605 56.400 0.007 0.000 0.926 60 E CB 0.521 30.226 29.700 0.008 0.000 1.051 60 E HN 0.764 nan 8.360 nan 0.000 0.404 61 S N 3.083 118.787 115.700 0.008 0.000 2.428 61 S HA -0.251 4.219 4.470 0.000 0.000 0.240 61 S C 1.312 175.918 174.600 0.011 0.000 1.036 61 S CA 1.830 60.035 58.200 0.009 0.000 1.009 61 S CB -0.191 63.014 63.200 0.008 0.000 0.803 61 S HN 0.594 nan 8.310 nan 0.000 0.486 62 D N 1.666 122.074 120.400 0.012 0.000 2.349 62 D HA 0.024 4.664 4.640 0.000 0.000 0.224 62 D C 1.576 177.886 176.300 0.016 0.000 1.029 62 D CA 0.765 54.775 54.000 0.015 0.000 0.879 62 D CB -0.588 40.221 40.800 0.016 0.000 0.906 62 D HN 0.625 nan 8.370 nan 0.000 0.528 63 S N -0.289 115.420 115.700 0.014 0.000 2.605 63 S HA 0.171 4.641 4.470 0.000 0.000 0.217 63 S C 0.612 175.221 174.600 0.014 0.000 0.958 63 S CA -0.711 57.498 58.200 0.014 0.000 0.919 63 S CB -0.673 62.534 63.200 0.012 0.000 0.780 63 S HN 0.213 nan 8.310 nan 0.000 0.507 64 I N 2.333 122.912 120.570 0.014 0.000 2.291 64 I HA 0.306 4.476 4.170 0.000 0.000 0.290 64 I C 0.095 176.222 176.117 0.017 0.000 1.050 64 I CA -0.174 61.134 61.300 0.013 0.000 1.245 64 I CB 1.114 39.121 38.000 0.011 0.000 1.405 64 I HN 0.304 nan 8.210 nan 0.000 0.478 65 E N 7.320 127.530 120.200 0.018 0.000 2.173 65 E HA 0.245 4.595 4.350 0.000 0.000 0.249 65 E C -0.139 176.473 176.600 0.020 0.000 0.923 65 E CA -0.322 56.093 56.400 0.024 0.000 0.754 65 E CB 0.623 30.338 29.700 0.025 0.000 1.177 65 E HN 0.499 nan 8.360 nan 0.000 0.430 66 K N 3.599 124.012 120.400 0.022 0.000 2.387 66 K HA 0.326 4.646 4.320 0.000 0.000 0.203 66 K C -0.107 176.510 176.600 0.028 0.000 1.030 66 K CA 0.035 56.332 56.287 0.017 0.000 1.099 66 K CB 0.742 33.248 32.500 0.010 0.000 0.863 66 K HN 0.452 nan 8.250 nan 0.000 0.529 67 I N 2.067 122.671 120.570 0.056 0.000 2.468 67 I HA 0.194 4.364 4.170 0.000 0.000 0.285 67 I C -0.555 175.645 176.117 0.139 0.000 1.039 67 I CA -1.167 60.200 61.300 0.111 0.000 1.074 67 I CB 1.858 39.948 38.000 0.149 0.000 1.228 67 I HN -0.256 nan 8.210 nan 0.000 0.436 68 V N 1.777 121.714 119.914 0.038 0.000 3.046 68 V HA 0.596 4.716 4.120 0.000 0.000 0.316 68 V C -0.433 175.433 176.094 -0.381 0.000 1.104 68 V CA -0.777 61.490 62.300 -0.054 0.000 1.006 68 V CB 2.063 33.843 31.823 -0.071 0.000 1.058 68 V HN 0.799 nan 8.190 nan 0.000 0.440 69 E N 1.214 121.188 120.200 -0.377 0.000 2.197 69 E HA 0.370 4.720 4.350 0.000 0.000 0.281 69 E C -0.077 176.309 176.600 -0.357 0.000 0.995 69 E CA -0.785 55.229 56.400 -0.644 0.000 0.808 69 E CB 1.487 31.040 29.700 -0.245 0.000 1.093 69 E HN 0.672 nan 8.360 nan 0.000 0.394 70 I N 2.534 122.875 120.570 -0.382 0.000 2.556 70 I HA 0.137 4.308 4.170 0.000 0.000 0.251 70 I C 0.736 176.763 176.117 -0.150 0.000 1.105 70 I CA 0.846 62.008 61.300 -0.229 0.000 1.436 70 I CB -0.568 37.289 38.000 -0.237 0.000 1.139 70 I HN 0.586 nan 8.210 nan 0.000 0.438 71 D N -1.407 118.906 120.400 -0.145 0.000 2.692 71 D HA 0.221 4.861 4.640 0.000 0.000 0.303 71 D C 0.745 177.088 176.300 0.072 0.000 1.278 71 D CA -0.564 53.437 54.000 0.002 0.000 0.852 71 D CB 1.414 42.273 40.800 0.099 0.000 1.375 71 D HN -0.259 nan 8.370 nan 0.000 0.453 72 R N -0.561 120.058 120.500 0.197 0.000 2.200 72 R HA -0.139 4.201 4.340 0.000 0.000 0.234 72 R C 1.101 177.580 176.300 0.298 0.000 1.127 72 R CA 1.389 57.623 56.100 0.223 0.000 0.989 72 R CB -0.141 30.266 30.300 0.178 0.000 0.869 72 R HN 0.443 nan 8.270 nan 0.000 0.459 73 H N -2.176 116.954 119.070 0.099 0.000 2.672 73 H HA 0.328 4.884 4.556 0.000 0.000 0.277 73 H C -0.078 175.324 175.328 0.124 0.000 1.074 73 H CA -0.338 55.791 56.048 0.135 0.000 1.173 73 H CB 0.044 29.876 29.762 0.117 0.000 1.558 73 H HN 0.041 nan 8.280 nan 0.000 0.539 74 I N 0.591 121.015 120.570 -0.243 0.000 2.656 74 I HA 0.564 4.734 4.170 0.000 0.000 0.292 74 I C -0.259 175.650 176.117 -0.348 0.000 1.144 74 I CA -0.920 60.214 61.300 -0.277 0.000 1.038 74 I CB 2.630 40.375 38.000 -0.424 0.000 1.244 74 I HN 0.270 nan 8.210 nan 0.000 0.420 75 G N 3.226 111.826 108.800 -0.333 0.000 2.694 75 G HA2 0.752 4.712 3.960 0.000 0.000 0.290 75 G HA3 0.752 4.712 3.960 0.000 0.000 0.290 75 G C -1.554 173.190 174.900 -0.261 0.000 1.386 75 G CA -0.671 43.965 45.100 -0.773 0.000 0.872 75 G HN 0.911 nan 8.290 nan 0.000 0.475 76 C N -1.075 118.098 119.300 -0.212 0.000 3.239 76 C HA 0.951 5.411 4.460 0.000 0.000 0.317 76 C C -0.173 174.818 174.990 0.002 0.000 1.310 76 C CA -0.193 58.795 59.018 -0.050 0.000 1.371 76 C CB 1.023 28.719 27.740 -0.073 0.000 1.714 76 C HN 1.787 nan 8.230 nan 0.000 0.473 77 A N 4.104 126.940 122.820 0.026 0.000 2.350 77 A HA 0.908 5.228 4.320 0.000 0.000 0.324 77 A C -0.373 177.217 177.584 0.010 0.000 1.118 77 A CA -0.527 51.524 52.037 0.024 0.000 0.783 77 A CB 1.185 20.200 19.000 0.025 0.000 1.236 77 A HN 1.680 nan 8.150 nan 0.000 0.457 78 M N 0.523 120.125 119.600 0.002 0.000 2.664 78 M HA 0.850 5.330 4.480 0.000 0.000 0.314 78 M C -0.613 175.689 176.300 0.002 0.000 1.200 78 M CA -0.493 54.806 55.300 -0.001 0.000 0.916 78 M CB 2.095 34.686 32.600 -0.015 0.000 1.717 78 M HN 0.593 nan 8.290 nan 0.000 0.470 79 S N 0.493 116.198 115.700 0.009 0.000 2.603 79 S HA 0.841 5.311 4.470 0.000 0.000 0.274 79 S C -0.455 174.156 174.600 0.019 0.000 1.168 79 S CA 0.572 58.777 58.200 0.009 0.000 0.963 79 S CB 1.373 64.573 63.200 0.001 0.000 1.078 79 S HN 1.636 nan 8.310 nan 0.000 0.477 80 G N 3.100 111.909 108.800 0.016 0.000 2.301 80 G HA2 -0.038 3.922 3.960 0.000 0.000 0.194 80 G HA3 -0.038 3.922 3.960 0.000 0.000 0.194 80 G C -1.286 173.627 174.900 0.021 0.000 1.266 80 G CA -0.576 44.538 45.100 0.023 0.000 1.210 80 G HN 0.965 nan 8.290 nan 0.000 0.524 81 L N 2.683 123.923 121.223 0.029 0.000 2.415 81 L HA 0.216 4.556 4.340 0.000 0.000 0.269 81 L C 2.432 179.318 176.870 0.027 0.000 1.244 81 L CA 0.503 55.361 54.840 0.029 0.000 1.113 81 L CB 0.017 42.099 42.059 0.039 0.000 1.352 81 L HN 0.888 nan 8.230 nan 0.000 0.433 82 T N -1.883 112.681 114.554 0.016 0.000 2.822 82 T HA -0.263 4.087 4.350 0.000 0.000 0.270 82 T C 1.831 176.536 174.700 0.008 0.000 1.064 82 T CA 1.146 63.250 62.100 0.007 0.000 1.131 82 T CB 0.010 68.881 68.868 0.004 0.000 0.858 82 T HN 0.582 nan 8.240 nan 0.000 0.483 83 A N 1.985 124.817 122.820 0.019 0.000 2.015 83 A HA -0.046 4.274 4.320 0.000 0.000 0.219 83 A C 2.031 179.637 177.584 0.037 0.000 1.163 83 A CA 1.503 53.554 52.037 0.023 0.000 0.646 83 A CB -0.662 18.354 19.000 0.026 0.000 0.806 83 A HN 0.472 nan 8.150 nan 0.000 0.448 84 D N -0.093 120.341 120.400 0.056 0.000 2.350 84 D HA 0.079 4.719 4.640 0.000 0.000 0.216 84 D C 1.791 178.100 176.300 0.015 0.000 0.968 84 D CA 1.069 55.139 54.000 0.117 0.000 0.894 84 D CB -0.098 40.817 40.800 0.193 0.000 0.909 84 D HN 0.461 nan 8.370 nan 0.000 0.520 85 A N 0.266 123.058 122.820 -0.048 0.000 2.178 85 A HA -0.011 4.309 4.320 0.000 0.000 0.211 85 A C 1.993 179.515 177.584 -0.103 0.000 1.157 85 A CA 0.177 52.134 52.037 -0.133 0.000 0.780 85 A CB 0.062 19.005 19.000 -0.095 0.000 0.828 85 A HN -0.063 nan 8.150 nan 0.000 0.476 86 R N 1.121 121.596 120.500 -0.041 0.000 2.080 86 R HA -0.140 4.200 4.340 0.000 0.000 0.236 86 R C 2.507 178.795 176.300 -0.020 0.000 1.137 86 R CA 1.986 58.073 56.100 -0.022 0.000 0.943 86 R CB -1.465 28.837 30.300 0.004 0.000 0.846 86 R HN 0.687 nan 8.270 nan 0.000 0.431 87 S N 0.297 115.999 115.700 0.003 0.000 2.423 87 S HA -0.085 4.385 4.470 0.000 0.000 0.231 87 S C 2.146 176.739 174.600 -0.011 0.000 1.014 87 S CA 1.033 59.254 58.200 0.033 0.000 0.965 87 S CB -0.245 63.022 63.200 0.111 0.000 0.785 87 S HN 0.198 nan 8.310 nan 0.000 0.495 88 M N 0.802 120.309 119.600 -0.155 0.000 2.132 88 M HA 0.009 4.489 4.480 0.000 0.000 0.263 88 M C 1.907 178.150 176.300 -0.095 0.000 1.065 88 M CA 1.224 56.382 55.300 -0.236 0.000 1.122 88 M CB -0.528 31.783 32.600 -0.481 0.000 1.365 88 M HN 0.280 nan 8.290 nan 0.000 0.411 89 I N 0.251 120.766 120.570 -0.092 0.000 2.252 89 I HA -0.217 3.953 4.170 0.000 0.000 0.245 89 I C 2.373 178.467 176.117 -0.038 0.000 1.102 89 I CA 1.519 62.776 61.300 -0.071 0.000 1.385 89 I CB -1.390 36.568 38.000 -0.071 0.000 1.064 89 I HN 0.295 nan 8.210 nan 0.000 0.414 90 E N 0.889 121.081 120.200 -0.013 0.000 2.058 90 E HA -0.298 4.052 4.350 0.000 0.000 0.194 90 E C 2.300 178.908 176.600 0.013 0.000 0.997 90 E CA 1.846 58.246 56.400 0.001 0.000 0.801 90 E CB -0.445 29.267 29.700 0.019 0.000 0.746 90 E HN 0.587 nan 8.360 nan 0.000 0.450 91 H N -0.584 118.459 119.070 -0.045 0.000 2.353 91 H HA -0.000 4.556 4.556 0.000 0.000 0.300 91 H C 1.779 177.073 175.328 -0.056 0.000 1.090 91 H CA 2.192 58.218 56.048 -0.037 0.000 1.327 91 H CB -0.300 29.445 29.762 -0.028 0.000 1.383 91 H HN 0.232 nan 8.280 nan 0.000 0.508 92 A N 0.856 123.692 122.820 0.027 0.000 1.877 92 A HA -0.171 4.149 4.320 0.000 0.000 0.216 92 A C 2.434 179.952 177.584 -0.109 0.000 1.186 92 A CA 1.703 53.710 52.037 -0.050 0.000 0.620 92 A CB -0.508 18.457 19.000 -0.058 0.000 0.822 92 A HN 0.501 nan 8.150 nan 0.000 0.443 93 R N -1.109 119.335 120.500 -0.093 0.000 2.081 93 R HA -0.074 4.266 4.340 0.000 0.000 0.235 93 R C 2.285 178.527 176.300 -0.095 0.000 1.131 93 R CA 1.784 57.832 56.100 -0.086 0.000 0.960 93 R CB -0.675 29.585 30.300 -0.068 0.000 0.856 93 R HN 0.515 nan 8.270 nan 0.000 0.436 94 T N 0.721 115.201 114.554 -0.122 0.000 2.746 94 T HA -0.117 4.233 4.350 0.000 0.000 0.267 94 T C 1.904 176.501 174.700 -0.171 0.000 1.039 94 T CA 1.351 63.367 62.100 -0.140 0.000 1.142 94 T CB -0.206 68.573 68.868 -0.149 0.000 0.866 94 T HN 0.380 nan 8.240 nan 0.000 0.444 95 A N 1.459 124.138 122.820 -0.234 0.000 1.877 95 A HA 0.122 4.442 4.320 0.000 0.000 0.216 95 A C 2.631 180.173 177.584 -0.070 0.000 1.186 95 A CA 1.907 53.832 52.037 -0.188 0.000 0.620 95 A CB -1.122 17.735 19.000 -0.237 0.000 0.822 95 A HN 0.505 nan 8.150 nan 0.000 0.443 96 A N -0.705 122.076 122.820 -0.064 0.000 1.873 96 A HA 0.025 4.345 4.320 0.000 0.000 0.215 96 A C 2.247 179.851 177.584 0.033 0.000 1.186 96 A CA 1.755 53.795 52.037 0.005 0.000 0.616 96 A CB -0.941 18.058 19.000 -0.002 0.000 0.823 96 A HN 0.380 nan 8.150 nan 0.000 0.442 97 V N -0.242 119.658 119.914 -0.024 0.000 2.295 97 V HA -0.226 3.894 4.120 0.000 0.000 0.246 97 V C 2.764 178.798 176.094 -0.099 0.000 1.049 97 V CA 2.492 64.767 62.300 -0.042 0.000 1.024 97 V CB -1.236 30.550 31.823 -0.062 0.000 0.648 97 V HN 0.608 nan 8.190 nan 0.000 0.447 98 T N -1.182 113.277 114.554 -0.159 0.000 2.684 98 T HA -0.280 4.070 4.350 0.000 0.000 0.267 98 T C 1.843 176.319 174.700 -0.374 0.000 1.036 98 T CA 2.164 64.051 62.100 -0.356 0.000 1.148 98 T CB -0.405 68.261 68.868 -0.338 0.000 0.863 98 T HN 0.714 nan 8.240 nan 0.000 0.436 99 H N 1.554 120.540 119.070 -0.140 0.000 2.352 99 H HA -0.044 4.512 4.556 0.000 0.000 0.299 99 H C 2.394 177.782 175.328 0.101 0.000 1.097 99 H CA 1.858 57.957 56.048 0.084 0.000 1.311 99 H CB -0.240 29.594 29.762 0.119 0.000 1.377 99 H HN 0.276 nan 8.280 nan 0.000 0.504 100 N N 0.075 118.847 118.700 0.120 0.000 2.120 100 N HA -0.158 4.582 4.740 0.000 0.000 0.188 100 N C 2.071 177.559 175.510 -0.036 0.000 1.024 100 N CA 1.249 54.343 53.050 0.074 0.000 0.852 100 N CB -0.157 38.365 38.487 0.058 0.000 1.003 100 N HN 0.405 nan 8.380 nan 0.000 0.424 101 L N 0.802 121.942 121.223 -0.138 0.000 2.046 101 L HA -0.145 4.195 4.340 0.000 0.000 0.208 101 L C 1.845 178.647 176.870 -0.112 0.000 1.077 101 L CA 1.605 56.349 54.840 -0.161 0.000 0.747 101 L CB -1.014 40.884 42.059 -0.268 0.000 0.896 101 L HN 0.161 nan 8.230 nan 0.000 0.432 102 Y N -1.468 118.679 120.300 -0.255 0.000 2.220 102 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 102 Y C 1.811 177.302 175.900 -0.683 0.000 1.129 102 Y CA 1.007 58.792 58.100 -0.525 0.000 1.161 102 Y CB -0.848 37.140 38.460 -0.787 0.000 0.997 102 Y HN 0.247 nan 8.280 nan 0.000 0.522 103 Y N -0.692 119.562 120.300 -0.077 0.000 2.481 103 Y HA 0.221 4.771 4.550 0.000 0.000 0.247 103 Y C 0.305 176.177 175.900 -0.047 0.000 1.151 103 Y CA -0.436 57.602 58.100 -0.105 0.000 1.238 103 Y CB 0.255 38.572 38.460 -0.238 0.000 1.179 103 Y HN -0.042 nan 8.280 nan 0.000 0.524 104 D N 2.255 122.697 120.400 0.070 0.000 2.697 104 D HA -0.221 4.419 4.640 0.000 0.000 0.238 104 D C -0.193 176.156 176.300 0.080 0.000 1.152 104 D CA 1.673 55.707 54.000 0.057 0.000 0.666 104 D CB -0.690 40.134 40.800 0.041 0.000 1.037 104 D HN 0.761 nan 8.370 nan 0.000 0.423 105 E N -1.523 118.745 120.200 0.113 0.000 2.435 105 E HA 0.452 4.802 4.350 0.000 0.000 0.277 105 E C -1.490 175.189 176.600 0.132 0.000 1.106 105 E CA -1.095 55.369 56.400 0.106 0.000 0.868 105 E CB 0.342 30.120 29.700 0.130 0.000 1.454 105 E HN -0.097 nan 8.360 nan 0.000 0.452 106 D N 0.822 121.235 120.400 0.020 0.000 2.255 106 D HA 0.336 4.976 4.640 0.000 0.000 0.249 106 D C -0.470 175.811 176.300 -0.031 0.000 1.078 106 D CA -0.356 53.579 54.000 -0.109 0.000 0.896 106 D CB 1.301 41.818 40.800 -0.472 0.000 1.194 106 D HN 0.454 nan 8.370 nan 0.000 0.429 107 I N 1.612 122.163 120.570 -0.032 0.000 2.529 107 I HA 0.045 4.215 4.170 0.000 0.000 0.284 107 I C 0.281 176.344 176.117 -0.091 0.000 1.082 107 I CA -0.277 60.799 61.300 -0.373 0.000 1.406 107 I CB 0.278 38.087 38.000 -0.319 0.000 1.405 107 I HN 0.195 nan 8.210 nan 0.000 0.548 108 N N 4.577 123.156 118.700 -0.202 0.000 2.492 108 N HA 0.022 4.762 4.740 0.000 0.000 0.260 108 N C 1.135 176.591 175.510 -0.090 0.000 1.215 108 N CA -0.456 52.540 53.050 -0.089 0.000 0.923 108 N CB 1.340 39.767 38.487 -0.101 0.000 1.092 108 N HN 0.500 nan 8.380 nan 0.000 0.448 109 V N 1.747 121.643 119.914 -0.029 0.000 2.324 109 V HA -0.256 3.864 4.120 0.000 0.000 0.250 109 V C 2.245 178.225 176.094 -0.189 0.000 1.060 109 V CA 1.651 63.924 62.300 -0.045 0.000 1.042 109 V CB -0.550 31.351 31.823 0.130 0.000 0.650 109 V HN 0.779 nan 8.190 nan 0.000 0.450 110 E N 0.284 120.385 120.200 -0.165 0.000 2.051 110 E HA -0.187 4.163 4.350 0.000 0.000 0.192 110 E C 2.432 178.775 176.600 -0.427 0.000 0.991 110 E CA 1.630 57.773 56.400 -0.428 0.000 0.799 110 E CB -0.077 29.578 29.700 -0.076 0.000 0.748 110 E HN 0.610 nan 8.360 nan 0.000 0.449 111 S N 1.480 117.028 115.700 -0.252 0.000 2.370 111 S HA -0.143 4.327 4.470 0.000 0.000 0.226 111 S C 1.850 176.299 174.600 -0.252 0.000 1.033 111 S CA 0.823 58.891 58.200 -0.219 0.000 1.011 111 S CB -0.324 62.765 63.200 -0.185 0.000 0.852 111 S HN 0.331 nan 8.310 nan 0.000 0.457 112 L N 1.775 122.842 121.223 -0.261 0.000 2.046 112 L HA -0.120 4.220 4.340 0.000 0.000 0.208 112 L C 2.036 178.726 176.870 -0.300 0.000 1.077 112 L CA 1.954 56.656 54.840 -0.230 0.000 0.747 112 L CB -1.849 40.083 42.059 -0.211 0.000 0.896 112 L HN 0.290 nan 8.230 nan 0.000 0.432 113 T N -0.113 114.149 114.554 -0.487 0.000 2.708 113 T HA -0.232 4.118 4.350 0.000 0.000 0.266 113 T C 1.727 175.964 174.700 -0.772 0.000 1.037 113 T CA 1.743 63.435 62.100 -0.681 0.000 1.146 113 T CB -0.138 68.055 68.868 -1.124 0.000 0.865 113 T HN 0.311 nan 8.240 nan 0.000 0.435 114 Q N 1.282 120.574 119.800 -0.847 0.000 2.152 114 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 114 Q C 2.410 178.266 176.000 -0.241 0.000 0.985 114 Q CA 2.057 57.520 55.803 -0.568 0.000 0.863 114 Q CB -0.878 27.689 28.738 -0.284 0.000 0.904 114 Q HN 0.432 nan 8.270 nan 0.000 0.422 115 S N -1.500 114.102 115.700 -0.164 0.000 2.356 115 S HA -0.113 4.357 4.470 0.000 0.000 0.223 115 S C 1.833 176.449 174.600 0.026 0.000 1.032 115 S CA 1.351 59.562 58.200 0.019 0.000 1.005 115 S CB -0.407 62.840 63.200 0.079 0.000 0.867 115 S HN 0.311 nan 8.310 nan 0.000 0.449 116 V N 1.158 121.036 119.914 -0.060 0.000 2.295 116 V HA -0.215 3.905 4.120 0.000 0.000 0.246 116 V C 2.626 178.635 176.094 -0.142 0.000 1.049 116 V CA 1.902 64.129 62.300 -0.121 0.000 1.024 116 V CB -1.103 30.638 31.823 -0.136 0.000 0.648 116 V HN 0.664 nan 8.190 nan 0.000 0.447 117 C N 0.154 119.373 119.300 -0.135 0.000 2.419 117 C HA -0.134 4.326 4.460 0.000 0.000 0.283 117 C C 2.360 177.360 174.990 0.017 0.000 1.373 117 C CA 0.647 59.648 59.018 -0.028 0.000 1.781 117 C CB -1.245 26.509 27.740 0.023 0.000 1.886 117 C HN 0.584 nan 8.230 nan 0.000 0.520 118 D N 0.772 121.158 120.400 -0.022 0.000 2.264 118 D HA -0.044 4.596 4.640 0.000 0.000 0.208 118 D C 1.990 178.288 176.300 -0.004 0.000 0.966 118 D CA 0.875 54.876 54.000 0.001 0.000 0.864 118 D CB -0.198 40.606 40.800 0.007 0.000 0.933 118 D HN 0.489 nan 8.370 nan 0.000 0.499 119 L N 0.200 121.404 121.223 -0.031 0.000 2.131 119 L HA 0.010 4.350 4.340 0.000 0.000 0.206 119 L C 2.511 179.494 176.870 0.188 0.000 1.087 119 L CA 0.584 55.453 54.840 0.049 0.000 0.767 119 L CB -0.547 41.549 42.059 0.062 0.000 0.917 119 L HN -0.061 nan 8.230 nan 0.000 0.441 120 A N 1.197 124.168 122.820 0.252 0.000 1.883 120 A HA -0.293 4.027 4.320 0.000 0.000 0.226 120 A C 2.043 179.786 177.584 0.263 0.000 1.512 120 A CA 2.228 54.441 52.037 0.292 0.000 0.738 120 A CB -1.208 17.921 19.000 0.215 0.000 0.848 120 A HN 0.414 nan 8.150 nan 0.000 0.477 121 L N -0.724 120.612 121.223 0.189 0.000 2.650 121 L HA 0.014 4.354 4.340 0.000 0.000 0.235 121 L C 1.079 177.879 176.870 -0.118 0.000 1.149 121 L CA -0.009 54.894 54.840 0.105 0.000 0.887 121 L CB -0.316 41.726 42.059 -0.029 0.000 1.021 121 L HN 0.313 nan 8.230 nan 0.000 0.441 122 R N 1.167 121.674 120.500 0.012 0.000 4.902 122 R HA 0.122 4.462 4.340 0.000 0.000 0.201 122 R C -0.508 175.783 176.300 -0.016 0.000 2.020 122 R CA -0.007 56.062 56.100 -0.052 0.000 1.674 122 R CB -0.538 29.753 30.300 -0.014 0.000 1.349 122 R HN 0.153 nan 8.270 nan 0.000 0.813 126 R N 1.917 122.392 120.500 -0.042 0.000 2.853 126 R HA 0.132 4.472 4.340 0.000 0.000 0.238 126 R C -0.338 175.941 176.300 -0.034 0.000 1.538 126 R CA -0.372 55.698 56.100 -0.050 0.000 1.166 126 R CB -0.208 30.030 30.300 -0.104 0.000 1.201 126 R HN 0.079 nan 8.270 nan 0.000 0.606 127 L N 4.552 125.766 121.223 -0.016 0.000 2.270 127 L HA 0.437 4.777 4.340 0.000 0.000 0.286 127 L C -0.732 176.134 176.870 -0.007 0.000 1.059 127 L CA -0.338 54.498 54.840 -0.008 0.000 0.839 127 L CB 0.600 42.657 42.059 -0.003 0.000 1.221 127 L HN 0.777 nan 8.230 nan 0.000 0.431 128 M N 3.188 122.787 119.600 -0.002 0.000 2.431 128 M HA 0.068 4.548 4.480 0.000 0.000 0.213 128 M C 0.463 176.772 176.300 0.015 0.000 0.955 128 M CA 0.063 55.350 55.300 -0.023 0.000 0.844 128 M CB 1.584 34.142 32.600 -0.069 0.000 2.440 128 M HN 0.614 nan 8.290 nan 0.000 0.434 129 S N 3.834 119.529 115.700 -0.008 0.000 2.442 129 S HA -0.017 4.453 4.470 0.000 0.000 0.236 129 S C 0.552 175.151 174.600 -0.002 0.000 1.007 129 S CA 0.991 59.196 58.200 0.009 0.000 0.965 129 S CB -0.156 63.040 63.200 -0.008 0.000 0.773 129 S HN 0.806 nan 8.310 nan 0.000 0.504 130 R N -0.786 119.653 120.500 -0.102 0.000 2.781 130 R HA 0.692 5.032 4.340 0.000 0.000 0.269 130 R C -3.675 172.298 176.300 -0.545 0.000 1.025 130 R CA -2.279 53.657 56.100 -0.273 0.000 0.914 130 R CB 0.048 30.235 30.300 -0.189 0.000 1.236 130 R HN -0.036 nan 8.270 nan 0.000 0.465 131 P HA 0.152 nan 4.420 nan 0.000 0.274 131 P C -0.897 176.143 177.300 -0.434 0.000 1.256 131 P CA -0.323 62.262 63.100 -0.858 0.000 0.795 131 P CB 0.303 31.485 31.700 -0.862 0.000 1.038 132 F N -0.370 119.483 119.950 -0.161 0.000 2.459 132 F HA 0.327 4.854 4.527 0.000 0.000 0.346 132 F C 1.808 177.564 175.800 -0.073 0.000 1.128 132 F CA 0.239 58.189 58.000 -0.084 0.000 1.268 132 F CB 0.263 39.234 39.000 -0.048 0.000 1.161 132 F HN 0.285 nan 8.300 nan 0.000 0.583 133 G N 2.055 110.950 108.800 0.159 0.000 4.125 133 G HA2 0.420 4.380 3.960 0.000 0.000 0.301 133 G HA3 0.420 4.380 3.960 0.000 0.000 0.301 133 G C -1.220 173.728 174.900 0.080 0.000 1.273 133 G CA -0.118 45.032 45.100 0.084 0.000 1.095 133 G HN 0.511 nan 8.290 nan 0.000 0.582 134 V N -0.453 119.516 119.914 0.092 0.000 3.000 134 V HA 0.808 4.928 4.120 0.000 0.000 0.300 134 V C -0.956 175.165 176.094 0.046 0.000 1.251 134 V CA -0.437 61.894 62.300 0.050 0.000 0.972 134 V CB 1.867 33.699 31.823 0.014 0.000 1.065 134 V HN 0.572 nan 8.190 nan 0.000 0.431 135 A N 6.170 129.029 122.820 0.064 0.000 2.281 135 A HA 0.998 5.318 4.320 0.000 0.000 0.329 135 A C -1.194 176.439 177.584 0.082 0.000 1.122 135 A CA -0.722 51.378 52.037 0.104 0.000 0.850 135 A CB 1.367 20.505 19.000 0.230 0.000 1.207 135 A HN 0.970 nan 8.150 nan 0.000 0.495 136 L N 0.390 121.681 121.223 0.114 0.000 2.422 136 L HA 0.469 4.809 4.340 0.000 0.000 0.264 136 L C -1.154 175.810 176.870 0.156 0.000 0.984 136 L CA -0.358 54.530 54.840 0.081 0.000 0.819 136 L CB 2.057 44.117 42.059 0.001 0.000 1.330 136 L HN 0.561 nan 8.230 nan 0.000 0.410 137 L N 4.163 125.448 121.223 0.102 0.000 2.276 137 L HA 0.525 4.865 4.340 0.000 0.000 0.286 137 L C -0.591 176.341 176.870 0.103 0.000 1.024 137 L CA -0.280 54.630 54.840 0.117 0.000 0.826 137 L CB 1.346 43.433 42.059 0.047 0.000 1.211 137 L HN 0.443 nan 8.230 nan 0.000 0.422 138 I N 3.342 124.005 120.570 0.155 0.000 2.321 138 I HA 0.585 4.755 4.170 0.000 0.000 0.291 138 I C 0.177 176.406 176.117 0.187 0.000 0.998 138 I CA -0.248 61.125 61.300 0.121 0.000 1.227 138 I CB 1.687 39.736 38.000 0.081 0.000 1.368 138 I HN 0.598 nan 8.210 nan 0.000 0.466 139 A N 4.676 127.574 122.820 0.131 0.000 2.414 139 A HA 0.985 5.305 4.320 0.000 0.000 0.306 139 A C -0.264 177.413 177.584 0.156 0.000 1.054 139 A CA -0.408 51.728 52.037 0.165 0.000 0.724 139 A CB 1.841 20.936 19.000 0.159 0.000 1.267 139 A HN 0.866 nan 8.150 nan 0.000 0.418 140 G N 0.251 109.171 108.800 0.198 0.000 2.488 140 G HA2 0.540 4.500 3.960 0.000 0.000 0.301 140 G HA3 0.540 4.500 3.960 0.000 0.000 0.301 140 G C -1.798 173.264 174.900 0.269 0.000 1.339 140 G CA -0.429 44.785 45.100 0.190 0.000 0.803 140 G HN 1.144 nan 8.290 nan 0.000 0.482 141 H N 0.167 119.314 119.070 0.129 0.000 2.851 141 H HA 0.673 5.229 4.556 0.000 0.000 0.372 141 H C -1.698 173.672 175.328 0.070 0.000 1.158 141 H CA -0.118 55.929 56.048 -0.003 0.000 1.159 141 H CB 2.723 32.344 29.762 -0.235 0.000 1.757 141 H HN 0.786 nan 8.280 nan 0.000 0.546 142 D N 1.638 121.586 120.400 -0.753 0.000 2.654 142 D HA 0.319 4.959 4.640 0.000 0.000 0.231 142 D C 0.450 176.410 176.300 -0.566 0.000 1.239 142 D CA -0.143 53.620 54.000 -0.394 0.000 0.790 142 D CB 0.939 41.679 40.800 -0.100 0.000 1.480 142 D HN 0.503 nan 8.370 nan 0.000 0.442 143 A N 1.338 124.015 122.820 -0.239 0.000 1.948 143 A HA -0.203 4.117 4.320 0.000 0.000 0.220 143 A C 1.235 178.749 177.584 -0.116 0.000 1.177 143 A CA 2.048 54.008 52.037 -0.128 0.000 0.636 143 A CB -0.980 17.997 19.000 -0.038 0.000 0.815 143 A HN 0.713 nan 8.150 nan 0.000 0.449 144 D N -1.231 119.106 120.400 -0.105 0.000 2.378 144 D HA 0.349 4.989 4.640 0.000 0.000 0.227 144 D C 0.977 177.242 176.300 -0.058 0.000 1.012 144 D CA 0.821 54.784 54.000 -0.062 0.000 0.905 144 D CB 0.210 40.985 40.800 -0.041 0.000 0.895 144 D HN 0.514 nan 8.370 nan 0.000 0.532 145 G N -0.914 107.748 108.800 -0.231 0.000 2.896 145 G HA2 0.281 4.241 3.960 0.000 0.000 0.247 145 G HA3 0.281 4.241 3.960 0.000 0.000 0.247 145 G C -1.411 173.363 174.900 -0.210 0.000 1.187 145 G CA -0.872 44.045 45.100 -0.305 0.000 0.837 145 G HN -0.025 nan 8.290 nan 0.000 0.559 146 Y N 1.332 121.768 120.300 0.227 0.000 2.442 146 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 146 Y C 0.853 176.809 175.900 0.092 0.000 1.129 146 Y CA 0.490 58.711 58.100 0.202 0.000 1.365 146 Y CB 0.753 39.335 38.460 0.203 0.000 1.233 146 Y HN 0.240 nan 8.280 nan 0.000 0.529 147 Q N 2.435 122.368 119.800 0.221 0.000 2.389 147 Q HA 0.628 4.968 4.340 0.000 0.000 0.277 147 Q C -1.858 174.155 176.000 0.022 0.000 1.082 147 Q CA -1.165 54.666 55.803 0.046 0.000 0.810 147 Q CB 2.961 31.733 28.738 0.056 0.000 1.374 147 Q HN 0.551 nan 8.270 nan 0.000 0.422 148 L N 1.861 122.984 121.223 -0.167 0.000 2.385 148 L HA 0.691 5.031 4.340 0.000 0.000 0.273 148 L C -1.985 174.755 176.870 -0.216 0.000 0.990 148 L CA -0.177 54.626 54.840 -0.063 0.000 0.821 148 L CB 1.093 43.146 42.059 -0.009 0.000 1.279 148 L HN 0.546 nan 8.230 nan 0.000 0.412 149 F N 3.171 123.236 119.950 0.192 0.000 2.576 149 F HA 0.451 4.978 4.527 0.000 0.000 0.313 149 F C -0.383 175.604 175.800 0.312 0.000 1.078 149 F CA -0.544 57.621 58.000 0.276 0.000 0.921 149 F CB 1.745 40.867 39.000 0.204 0.000 1.232 149 F HN 0.519 nan 8.300 nan 0.000 0.459 150 H N 1.822 121.200 119.070 0.513 0.000 2.587 150 H HA 0.764 5.320 4.556 0.000 0.000 0.325 150 H C -1.495 174.052 175.328 0.365 0.000 1.012 150 H CA -0.829 55.418 56.048 0.331 0.000 1.213 150 H CB 1.196 31.127 29.762 0.282 0.000 1.431 150 H HN 0.788 nan 8.280 nan 0.000 0.492 151 A N 5.555 128.443 122.820 0.113 0.000 2.271 151 A HA 0.330 4.650 4.320 0.000 0.000 0.317 151 A C -0.400 177.113 177.584 -0.117 0.000 1.245 151 A CA -0.729 51.315 52.037 0.011 0.000 0.857 151 A CB 0.770 19.780 19.000 0.016 0.000 1.175 151 A HN 0.869 nan 8.150 nan 0.000 0.512 152 E N 2.713 122.832 120.200 -0.135 0.000 2.232 152 E HA 0.328 4.678 4.350 0.000 0.000 0.264 152 E C -1.990 174.641 176.600 0.051 0.000 0.973 152 E CA -1.929 54.431 56.400 -0.066 0.000 0.849 152 E CB 1.097 30.747 29.700 -0.084 0.000 1.198 152 E HN 0.344 nan 8.360 nan 0.000 0.407 153 P HA -0.121 nan 4.420 nan 0.000 0.234 153 P C 0.995 178.370 177.300 0.125 0.000 1.167 153 P CA 0.864 64.047 63.100 0.138 0.000 0.763 153 P CB 0.156 31.913 31.700 0.095 0.000 0.835 154 S N -1.741 114.022 115.700 0.104 0.000 2.395 154 S HA 0.127 4.597 4.470 0.000 0.000 0.225 154 S C 1.845 176.524 174.600 0.133 0.000 1.027 154 S CA 1.153 59.421 58.200 0.114 0.000 0.965 154 S CB -1.066 62.188 63.200 0.089 0.000 0.812 154 S HN 0.257 nan 8.310 nan 0.000 0.482 155 G N 0.744 109.622 108.800 0.131 0.000 2.255 155 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 155 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 155 G C 0.283 175.283 174.900 0.168 0.000 0.998 155 G CA 0.109 45.293 45.100 0.140 0.000 0.656 155 G HN 1.191 nan 8.290 nan 0.000 0.490 156 T N -0.317 114.316 114.554 0.132 0.000 2.899 156 T HA 0.730 5.080 4.350 0.000 0.000 0.284 156 T C -0.215 174.599 174.700 0.190 0.000 1.004 156 T CA 0.058 62.215 62.100 0.095 0.000 1.043 156 T CB 1.544 70.444 68.868 0.053 0.000 1.013 156 T HN 1.523 nan 8.240 nan 0.000 0.518 157 F N -0.417 119.546 119.950 0.021 0.000 2.596 157 F HA 0.726 5.253 4.527 0.000 0.000 0.311 157 F C -1.827 174.069 175.800 0.160 0.000 1.116 157 F CA -1.737 56.317 58.000 0.089 0.000 0.957 157 F CB 0.954 39.968 39.000 0.023 0.000 1.250 157 F HN 0.580 nan 8.300 nan 0.000 0.444 158 Y N 1.939 122.408 120.300 0.283 0.000 2.509 158 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 158 Y C -0.105 175.968 175.900 0.290 0.000 1.038 158 Y CA -0.954 57.235 58.100 0.149 0.000 1.089 158 Y CB 1.995 40.491 38.460 0.059 0.000 1.241 158 Y HN 0.768 nan 8.280 nan 0.000 0.468 159 R N 2.226 122.801 120.500 0.125 0.000 2.407 159 R HA 0.468 4.808 4.340 0.000 0.000 0.303 159 R C -1.916 174.228 176.300 -0.260 0.000 0.981 159 R CA -0.313 55.671 56.100 -0.194 0.000 0.905 159 R CB 0.686 30.757 30.300 -0.382 0.000 1.099 159 R HN 0.709 nan 8.270 nan 0.000 0.459 160 Y N 1.154 121.345 120.300 -0.182 0.000 2.605 160 Y HA 0.273 4.823 4.550 0.000 0.000 0.343 160 Y C 0.686 176.404 175.900 -0.302 0.000 1.036 160 Y CA -0.753 57.228 58.100 -0.197 0.000 1.065 160 Y CB 2.263 40.633 38.460 -0.149 0.000 1.288 160 Y HN 0.649 nan 8.280 nan 0.000 0.481 161 N N 0.279 118.799 118.700 -0.299 0.000 2.409 161 N HA 0.418 5.158 4.740 0.000 0.000 0.174 161 N C -0.686 174.500 175.510 -0.540 0.000 1.037 161 N CA 0.475 53.139 53.050 -0.645 0.000 0.898 161 N CB 0.556 38.074 38.487 -1.615 0.000 1.010 161 N HN 0.557 nan 8.380 nan 0.000 0.445 162 A N 0.455 123.065 122.820 -0.350 0.000 2.589 162 A HA 0.692 5.012 4.320 0.000 0.000 0.296 162 A C -1.541 175.931 177.584 -0.186 0.000 1.062 162 A CA -0.515 51.403 52.037 -0.199 0.000 0.686 162 A CB 1.738 20.639 19.000 -0.165 0.000 1.282 162 A HN 0.002 nan 8.150 nan 0.000 0.404 163 K N 0.214 120.471 120.400 -0.238 0.000 2.562 163 K HA 0.788 5.108 4.320 0.000 0.000 0.267 163 K C -1.471 174.938 176.600 -0.317 0.000 0.938 163 K CA 0.470 56.490 56.287 -0.444 0.000 0.840 163 K CB 2.059 34.077 32.500 -0.803 0.000 1.390 163 K HN 1.864 nan 8.250 nan 0.000 0.428 164 A N 4.077 126.697 122.820 -0.334 0.000 2.374 164 A HA 0.817 5.137 4.320 0.000 0.000 0.305 164 A C -0.922 176.502 177.584 -0.266 0.000 1.053 164 A CA -0.765 51.133 52.037 -0.231 0.000 0.726 164 A CB 0.295 19.205 19.000 -0.151 0.000 1.229 164 A HN 0.766 nan 8.150 nan 0.000 0.431 165 I N -0.578 119.867 120.570 -0.208 0.000 2.828 165 I HA 0.982 5.152 4.170 0.000 0.000 0.302 165 I C 0.241 176.303 176.117 -0.091 0.000 1.101 165 I CA -0.394 60.799 61.300 -0.178 0.000 1.031 165 I CB 2.274 40.163 38.000 -0.186 0.000 1.231 165 I HN 1.660 nan 8.210 nan 0.000 0.427 166 G N 2.929 111.694 108.800 -0.057 0.000 2.422 166 G HA2 -0.115 3.845 3.960 0.000 0.000 0.607 166 G HA3 -0.115 3.845 3.960 0.000 0.000 0.607 166 G C 0.306 175.190 174.900 -0.028 0.000 1.270 166 G CA -0.012 45.069 45.100 -0.032 0.000 0.992 166 G HN 1.402 nan 8.290 nan 0.000 0.499 167 S N -1.078 114.611 115.700 -0.018 0.000 2.372 167 S HA 0.042 4.512 4.470 0.000 0.000 0.227 167 S C 2.048 176.636 174.600 -0.020 0.000 1.044 167 S CA 2.373 60.565 58.200 -0.015 0.000 1.050 167 S CB -0.446 62.748 63.200 -0.010 0.000 0.901 167 S HN 2.294 nan 8.310 nan 0.000 0.447 168 G N 0.839 109.623 108.800 -0.025 0.000 3.949 168 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 168 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 168 G C 0.935 175.812 174.900 -0.039 0.000 1.286 168 G CA 0.221 45.305 45.100 -0.027 0.000 1.171 168 G HN 0.621 nan 8.290 nan 0.000 0.586 169 S N 0.701 116.371 115.700 -0.049 0.000 2.387 169 S HA -0.130 4.340 4.470 0.000 0.000 0.226 169 S C 2.054 176.614 174.600 -0.066 0.000 1.026 169 S CA 1.209 59.365 58.200 -0.073 0.000 0.972 169 S CB -0.084 63.058 63.200 -0.098 0.000 0.814 169 S HN 0.471 nan 8.310 nan 0.000 0.477 170 E N 2.493 122.666 120.200 -0.045 0.000 2.077 170 E HA -0.059 4.291 4.350 0.000 0.000 0.193 170 E C 2.157 178.740 176.600 -0.028 0.000 0.989 170 E CA 1.541 57.919 56.400 -0.035 0.000 0.800 170 E CB -1.447 28.240 29.700 -0.022 0.000 0.746 170 E HN 0.552 nan 8.360 nan 0.000 0.452 171 G N 1.334 110.120 108.800 -0.024 0.000 2.404 171 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 171 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 171 G C 1.842 176.730 174.900 -0.020 0.000 1.174 171 G CA 1.534 46.623 45.100 -0.018 0.000 0.780 171 G HN 0.501 nan 8.290 nan 0.000 0.537 172 A N 0.008 122.811 122.820 -0.030 0.000 1.969 172 A HA -0.025 4.295 4.320 0.000 0.000 0.218 172 A C 2.286 179.848 177.584 -0.037 0.000 1.169 172 A CA 2.169 54.187 52.037 -0.032 0.000 0.635 172 A CB -0.342 18.631 19.000 -0.043 0.000 0.810 172 A HN 0.400 nan 8.150 nan 0.000 0.445 173 Q N -0.059 119.710 119.800 -0.052 0.000 2.079 173 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 173 Q C 2.085 178.072 176.000 -0.021 0.000 0.974 173 Q CA 1.987 57.756 55.803 -0.057 0.000 0.840 173 Q CB -0.636 28.056 28.738 -0.078 0.000 0.898 173 Q HN 0.541 nan 8.270 nan 0.000 0.430 174 A N 0.125 122.937 122.820 -0.014 0.000 1.917 174 A HA -0.254 4.066 4.320 0.000 0.000 0.219 174 A C 2.044 179.636 177.584 0.013 0.000 1.182 174 A CA 1.914 53.952 52.037 0.001 0.000 0.633 174 A CB -0.780 18.220 19.000 -0.001 0.000 0.819 174 A HN 0.451 nan 8.150 nan 0.000 0.448 175 E N 0.076 120.281 120.200 0.008 0.000 2.023 175 E HA -0.151 4.199 4.350 0.000 0.000 0.196 175 E C 1.901 178.524 176.600 0.038 0.000 1.003 175 E CA 1.408 57.819 56.400 0.018 0.000 0.809 175 E CB -0.450 29.256 29.700 0.009 0.000 0.755 175 E HN 0.589 nan 8.360 nan 0.000 0.449 176 L N 0.091 121.336 121.223 0.036 0.000 2.081 176 L HA -0.224 4.116 4.340 0.000 0.000 0.212 176 L C 2.410 179.350 176.870 0.116 0.000 1.080 176 L CA 0.545 55.428 54.840 0.073 0.000 0.754 176 L CB -0.528 41.547 42.059 0.027 0.000 0.893 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 L N 0.203 121.471 121.223 0.075 0.000 1.990 177 L HA -0.257 4.083 4.340 0.000 0.000 0.213 177 L C 2.423 179.362 176.870 0.115 0.000 1.072 177 L CA 2.017 56.910 54.840 0.089 0.000 0.755 177 L CB -1.212 40.878 42.059 0.052 0.000 0.889 177 L HN 0.462 nan 8.230 nan 0.000 0.432 178 N N -0.441 118.308 118.700 0.082 0.000 2.135 178 N HA -0.139 4.601 4.740 0.000 0.000 0.186 178 N C 1.568 177.123 175.510 0.075 0.000 1.027 178 N CA 0.901 53.992 53.050 0.068 0.000 0.849 178 N CB -0.117 38.395 38.487 0.041 0.000 1.002 178 N HN 0.364 nan 8.380 nan 0.000 0.425 179 E N 0.051 120.300 120.200 0.082 0.000 2.204 179 E HA -0.117 4.233 4.350 0.000 0.000 0.194 179 E C 0.789 177.438 176.600 0.081 0.000 0.989 179 E CA 0.282 56.722 56.400 0.067 0.000 0.824 179 E CB -0.106 29.632 29.700 0.065 0.000 0.756 179 E HN 0.384 nan 8.360 nan 0.000 0.477 185 T N -1.352 113.158 114.554 -0.074 0.000 2.952 185 T HA 0.424 4.774 4.350 0.000 0.000 0.286 185 T C 0.636 175.312 174.700 -0.040 0.000 1.024 185 T CA -0.703 61.366 62.100 -0.052 0.000 1.029 185 T CB 1.691 70.534 68.868 -0.042 0.000 1.094 185 T HN 0.477 nan 8.240 nan 0.000 0.515 186 L N 1.053 122.251 121.223 -0.041 0.000 2.043 186 L HA -0.009 4.331 4.340 0.000 0.000 0.212 186 L C 2.514 179.384 176.870 0.000 0.000 1.075 186 L CA 1.868 56.691 54.840 -0.029 0.000 0.752 186 L CB -0.824 41.214 42.059 -0.036 0.000 0.891 186 L HN 0.672 nan 8.230 nan 0.000 0.432 187 K N -0.121 120.276 120.400 -0.006 0.000 2.032 187 K HA -0.197 4.123 4.320 0.000 0.000 0.209 187 K C 2.013 178.615 176.600 0.003 0.000 1.048 187 K CA 1.899 58.187 56.287 0.001 0.000 0.927 187 K CB -0.238 32.254 32.500 -0.012 0.000 0.712 187 K HN 0.557 nan 8.250 nan 0.000 0.441 188 E N 0.241 120.434 120.200 -0.011 0.000 2.023 188 E HA -0.186 4.164 4.350 0.000 0.000 0.196 188 E C 2.062 178.662 176.600 0.000 0.000 1.003 188 E CA 1.212 57.603 56.400 -0.014 0.000 0.809 188 E CB -0.195 29.483 29.700 -0.036 0.000 0.755 188 E HN 0.298 nan 8.360 nan 0.000 0.449 189 A N 1.589 124.412 122.820 0.005 0.000 1.903 189 A HA -0.319 4.001 4.320 0.000 0.000 0.219 189 A C 1.970 179.569 177.584 0.026 0.000 1.191 189 A CA 2.048 54.101 52.037 0.026 0.000 0.638 189 A CB -0.674 18.345 19.000 0.032 0.000 0.823 189 A HN 0.245 nan 8.150 nan 0.000 0.451 190 E N -0.815 119.404 120.200 0.033 0.000 2.023 190 E HA -0.212 4.138 4.350 0.000 0.000 0.196 190 E C 1.929 178.551 176.600 0.037 0.000 1.003 190 E CA 1.310 57.740 56.400 0.050 0.000 0.809 190 E CB -0.325 29.442 29.700 0.111 0.000 0.755 190 E HN 0.407 nan 8.360 nan 0.000 0.449 191 L N 0.676 121.917 121.223 0.030 0.000 2.042 191 L HA -0.181 4.159 4.340 0.000 0.000 0.210 191 L C 2.328 179.206 176.870 0.015 0.000 1.076 191 L CA 1.264 56.116 54.840 0.020 0.000 0.749 191 L CB -0.846 41.219 42.059 0.011 0.000 0.893 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 L N -1.332 119.900 121.223 0.015 0.000 2.046 192 L HA -0.153 4.187 4.340 0.000 0.000 0.208 192 L C 2.432 179.312 176.870 0.017 0.000 1.077 192 L CA 1.561 56.412 54.840 0.018 0.000 0.747 192 L CB -0.685 41.391 42.059 0.028 0.000 0.896 192 L HN 0.039 nan 8.230 nan 0.000 0.432 193 V N -0.871 119.051 119.914 0.014 0.000 2.307 193 V HA -0.236 3.884 4.120 0.000 0.000 0.245 193 V C 2.507 178.599 176.094 -0.004 0.000 1.045 193 V CA 1.375 63.675 62.300 0.001 0.000 1.024 193 V CB -0.488 31.327 31.823 -0.013 0.000 0.651 193 V HN 0.385 nan 8.190 nan 0.000 0.449 194 L N 0.271 121.495 121.223 0.002 0.000 2.079 194 L HA -0.183 4.157 4.340 0.000 0.000 0.210 194 L C 2.367 179.238 176.870 0.003 0.000 1.081 194 L CA 1.954 56.796 54.840 0.004 0.000 0.752 194 L CB -0.993 41.075 42.059 0.015 0.000 0.896 194 L HN 0.330 nan 8.230 nan 0.000 0.433 195 K N -0.610 119.793 120.400 0.004 0.000 2.007 195 K HA -0.138 4.182 4.320 0.000 0.000 0.206 195 K C 1.975 178.575 176.600 0.000 0.000 1.047 195 K CA 1.278 57.567 56.287 0.003 0.000 0.937 195 K CB 0.018 32.521 32.500 0.005 0.000 0.718 195 K HN 0.184 nan 8.250 nan 0.000 0.438 196 I N 2.011 122.581 120.570 -0.000 0.000 2.286 196 I HA -0.255 3.915 4.170 0.000 0.000 0.248 196 I C 2.410 178.521 176.117 -0.010 0.000 1.115 196 I CA 1.120 62.417 61.300 -0.004 0.000 1.392 196 I CB -1.234 36.762 38.000 -0.006 0.000 1.065 196 I HN 0.245 nan 8.210 nan 0.000 0.418 197 L N 0.620 121.837 121.223 -0.011 0.000 2.042 197 L HA -0.244 4.096 4.340 0.000 0.000 0.210 197 L C 2.698 179.563 176.870 -0.009 0.000 1.076 197 L CA 1.558 56.390 54.840 -0.013 0.000 0.749 197 L CB -0.504 41.547 42.059 -0.013 0.000 0.893 197 L HN 0.258 nan 8.230 nan 0.000 0.432 198 K N -0.182 120.214 120.400 -0.005 0.000 2.097 198 K HA -0.222 4.098 4.320 0.000 0.000 0.206 198 K C 2.096 178.693 176.600 -0.004 0.000 1.049 198 K CA 1.404 57.688 56.287 -0.004 0.000 0.933 198 K CB 0.045 32.544 32.500 -0.001 0.000 0.717 198 K HN 0.389 nan 8.250 nan 0.000 0.442 199 Q N -0.033 119.764 119.800 -0.005 0.000 2.079 199 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 199 Q C 2.159 178.155 176.000 -0.007 0.000 0.974 199 Q CA 1.795 57.595 55.803 -0.005 0.000 0.840 199 Q CB 0.031 28.766 28.738 -0.004 0.000 0.898 199 Q HN 0.376 nan 8.270 nan 0.000 0.430 200 V N -2.756 117.152 119.914 -0.010 0.000 2.878 200 V HA 0.086 4.206 4.120 0.000 0.000 0.250 200 V C 1.170 177.258 176.094 -0.010 0.000 1.075 200 V CA 0.231 62.524 62.300 -0.011 0.000 1.096 200 V CB -0.341 31.472 31.823 -0.017 0.000 0.724 200 V HN 0.152 nan 8.190 nan 0.000 0.467 201 M N 1.814 121.408 119.600 -0.009 0.000 2.251 201 M HA 0.150 4.630 4.480 0.000 0.000 0.343 201 M C 0.662 176.959 176.300 -0.006 0.000 1.245 201 M CA 0.505 55.800 55.300 -0.008 0.000 1.061 201 M CB 0.288 32.884 32.600 -0.007 0.000 1.723 201 M HN 0.370 nan 8.290 nan 0.000 0.449 206 K N 1.816 122.215 120.400 -0.001 0.000 2.284 206 K HA 0.300 4.620 4.320 0.000 0.000 0.287 206 K C 0.094 176.694 176.600 0.000 0.000 1.081 206 K CA -0.355 55.932 56.287 -0.000 0.000 0.910 206 K CB 0.359 32.859 32.500 0.000 0.000 1.088 206 K HN 0.571 nan 8.250 nan 0.000 0.478 207 L N 5.883 127.106 121.223 0.000 0.000 2.584 207 L HA -0.043 4.297 4.340 0.000 0.000 0.272 207 L C -0.403 176.469 176.870 0.003 0.000 1.195 207 L CA 0.635 55.476 54.840 0.001 0.000 0.920 207 L CB 0.132 42.191 42.059 0.001 0.000 1.173 207 L HN 0.844 nan 8.230 nan 0.000 0.489 208 D N 4.058 124.461 120.400 0.004 0.000 2.652 208 D HA 0.103 4.743 4.640 0.000 0.000 0.285 208 D C -0.913 175.392 176.300 0.009 0.000 1.173 208 D CA -0.696 53.307 54.000 0.006 0.000 0.981 208 D CB 0.732 41.535 40.800 0.005 0.000 1.440 208 D HN 0.516 nan 8.370 nan 0.000 0.485 209 E N 0.836 121.043 120.200 0.012 0.000 1.858 209 E HA 0.359 4.709 4.350 0.000 0.000 0.278 209 E C 0.263 176.872 176.600 0.014 0.000 1.172 209 E CA -0.081 56.329 56.400 0.016 0.000 1.127 209 E CB -1.106 28.605 29.700 0.018 0.000 1.084 209 E HN 0.775 nan 8.360 nan 0.000 0.455 210 A N 2.568 125.390 122.820 0.003 0.000 2.949 210 A HA -0.257 4.063 4.320 0.000 0.000 0.630 210 A C -0.090 177.494 177.584 -0.001 0.000 1.930 210 A CA 1.319 53.355 52.037 -0.002 0.000 2.224 210 A CB -0.511 18.487 19.000 -0.002 0.000 1.806 210 A HN 0.863 nan 8.150 nan 0.000 0.605 211 Q N -0.056 119.736 119.800 -0.014 0.000 2.309 211 Q HA 0.741 5.081 4.340 0.000 0.000 0.273 211 Q C -1.451 174.504 176.000 -0.074 0.000 1.040 211 Q CA -0.783 55.006 55.803 -0.024 0.000 0.834 211 Q CB 1.351 30.081 28.738 -0.013 0.000 1.345 211 Q HN 0.871 nan 8.270 nan 0.000 0.414 212 L N 1.808 122.954 121.223 -0.128 0.000 2.313 212 L HA 0.805 5.145 4.340 0.000 0.000 0.268 212 L C -0.468 176.026 176.870 -0.626 0.000 1.010 212 L CA -0.613 54.026 54.840 -0.334 0.000 0.814 212 L CB 2.132 43.989 42.059 -0.337 0.000 1.304 212 L HN 0.937 nan 8.230 nan 0.000 0.441 213 S N -0.010 115.192 115.700 -0.830 0.000 2.595 213 S HA 0.693 5.163 4.470 0.000 0.000 0.270 213 S C -0.978 173.238 174.600 -0.640 0.000 1.145 213 S CA -0.766 56.926 58.200 -0.847 0.000 0.825 213 S CB 1.381 64.269 63.200 -0.519 0.000 1.107 213 S HN 1.017 nan 8.310 nan 0.000 0.461 214 C N 1.053 120.075 119.300 -0.462 0.000 3.314 214 C HA 0.915 5.375 4.460 0.000 0.000 0.344 214 C C -1.581 173.367 174.990 -0.071 0.000 1.461 214 C CA -0.695 58.224 59.018 -0.166 0.000 1.249 214 C CB 0.838 28.558 27.740 -0.034 0.000 1.632 214 C HN 1.307 nan 8.230 nan 0.000 0.452 215 I N 2.765 123.385 120.570 0.084 0.000 2.586 215 I HA 0.647 4.817 4.170 0.000 0.000 0.288 215 I C -0.569 175.694 176.117 0.244 0.000 1.147 215 I CA 0.328 61.752 61.300 0.206 0.000 1.047 215 I CB 1.887 40.093 38.000 0.344 0.000 1.244 215 I HN 1.229 nan 8.210 nan 0.000 0.429 216 T N 3.047 117.740 114.554 0.232 0.000 2.907 216 T HA 0.393 4.743 4.350 0.000 0.000 0.292 216 T C 0.841 175.663 174.700 0.203 0.000 1.043 216 T CA -0.764 61.502 62.100 0.276 0.000 1.003 216 T CB 2.487 71.427 68.868 0.121 0.000 1.084 216 T HN 0.745 nan 8.240 nan 0.000 0.483 217 K N 0.592 121.037 120.400 0.075 0.000 2.103 217 K HA -0.216 4.104 4.320 0.000 0.000 0.207 217 K C 2.063 178.639 176.600 -0.039 0.000 1.048 217 K CA 1.568 57.711 56.287 -0.241 0.000 0.930 217 K CB -0.067 32.071 32.500 -0.602 0.000 0.716 217 K HN 0.760 nan 8.250 nan 0.000 0.444 218 Q N -0.020 119.790 119.800 0.016 0.000 2.083 218 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 218 Q C 0.257 176.283 176.000 0.043 0.000 0.969 218 Q CA 1.999 57.818 55.803 0.027 0.000 0.838 218 Q CB 0.307 29.061 28.738 0.027 0.000 0.900 218 Q HN 0.402 nan 8.270 nan 0.000 0.436 219 D N -1.203 119.234 120.400 0.061 0.000 2.469 219 D HA 0.261 4.901 4.640 0.000 0.000 0.213 219 D C 0.244 176.604 176.300 0.099 0.000 1.135 219 D CA 0.577 54.617 54.000 0.066 0.000 0.834 219 D CB 1.108 41.936 40.800 0.047 0.000 1.009 219 D HN 0.435 nan 8.370 nan 0.000 0.507 220 G N 1.373 110.253 108.800 0.133 0.000 2.645 220 G HA2 -0.292 3.668 3.960 0.000 0.000 0.239 220 G HA3 -0.292 3.668 3.960 0.000 0.000 0.239 220 G C -0.406 174.628 174.900 0.223 0.000 1.331 220 G CA -0.585 44.634 45.100 0.198 0.000 0.890 220 G HN 0.265 nan 8.290 nan 0.000 0.572 221 F N 2.087 122.101 119.950 0.106 0.000 2.472 221 F HA 0.642 5.169 4.527 0.000 0.000 0.364 221 F C 0.426 176.275 175.800 0.081 0.000 1.090 221 F CA -0.177 57.874 58.000 0.085 0.000 1.188 221 F CB 0.621 39.657 39.000 0.060 0.000 1.105 221 F HN 0.355 nan 8.300 nan 0.000 0.536 222 K N 7.816 127.883 120.400 -0.555 0.000 2.422 222 K HA 0.465 4.785 4.320 0.000 0.000 0.251 222 K C -1.013 175.260 176.600 -0.545 0.000 0.933 222 K CA -0.628 55.438 56.287 -0.368 0.000 0.798 222 K CB 2.566 35.030 32.500 -0.059 0.000 1.238 222 K HN 0.648 nan 8.250 nan 0.000 0.428 223 I N 3.254 123.647 120.570 -0.295 0.000 2.321 223 I HA 0.254 4.424 4.170 0.000 0.000 0.291 223 I C 0.023 176.188 176.117 0.080 0.000 0.998 223 I CA -0.855 60.334 61.300 -0.186 0.000 1.227 223 I CB 0.641 38.602 38.000 -0.064 0.000 1.368 223 I HN 0.377 nan 8.210 nan 0.000 0.466 224 Y N 5.147 125.374 120.300 -0.122 0.000 2.544 224 Y HA -0.010 4.540 4.550 0.000 0.000 0.330 224 Y C 0.886 176.757 175.900 -0.049 0.000 1.136 224 Y CA -1.230 56.823 58.100 -0.077 0.000 1.417 224 Y CB 0.423 38.843 38.460 -0.066 0.000 1.229 224 Y HN 0.567 nan 8.280 nan 0.000 0.532 225 D N 2.525 122.988 120.400 0.104 0.000 2.339 225 D HA -0.025 4.615 4.640 0.000 0.000 0.245 225 D C 0.218 176.549 176.300 0.051 0.000 1.115 225 D CA -0.303 53.730 54.000 0.056 0.000 0.917 225 D CB 0.789 41.604 40.800 0.024 0.000 1.192 225 D HN 0.650 nan 8.370 nan 0.000 0.428 226 N N 0.880 119.603 118.700 0.038 0.000 2.064 226 N HA -0.297 4.443 4.740 0.000 0.000 0.200 226 N C 1.171 176.693 175.510 0.021 0.000 1.028 226 N CA 1.870 54.939 53.050 0.031 0.000 0.880 226 N CB -0.145 38.355 38.487 0.020 0.000 1.062 226 N HN 0.513 nan 8.380 nan 0.000 0.454 227 E N 0.918 121.123 120.200 0.008 0.000 2.065 227 E HA -0.233 4.117 4.350 0.000 0.000 0.201 227 E C 1.846 178.438 176.600 -0.014 0.000 1.016 227 E CA 1.275 57.672 56.400 -0.005 0.000 0.818 227 E CB -0.142 29.550 29.700 -0.012 0.000 0.749 227 E HN 0.327 nan 8.360 nan 0.000 0.453 228 K N -0.278 120.105 120.400 -0.028 0.000 2.103 228 K HA -0.152 4.168 4.320 0.000 0.000 0.207 228 K C 1.961 178.546 176.600 -0.025 0.000 1.048 228 K CA 1.786 58.032 56.287 -0.069 0.000 0.930 228 K CB -0.133 32.273 32.500 -0.157 0.000 0.716 228 K HN 0.107 nan 8.250 nan 0.000 0.444 229 T N 0.571 115.151 114.554 0.043 0.000 2.770 229 T HA -0.045 4.305 4.350 0.000 0.000 0.263 229 T C 1.846 176.570 174.700 0.039 0.000 1.039 229 T CA 1.092 63.241 62.100 0.082 0.000 1.142 229 T CB -0.313 68.615 68.868 0.099 0.000 0.868 229 T HN 0.415 nan 8.240 nan 0.000 0.435 230 A N 1.996 124.829 122.820 0.023 0.000 1.903 230 A HA -0.260 4.060 4.320 0.000 0.000 0.219 230 A C 2.170 179.757 177.584 0.006 0.000 1.191 230 A CA 2.085 54.129 52.037 0.012 0.000 0.638 230 A CB -0.702 18.302 19.000 0.006 0.000 0.823 230 A HN 0.628 nan 8.150 nan 0.000 0.451 231 E N -0.374 119.824 120.200 -0.003 0.000 2.077 231 E HA -0.152 4.198 4.350 0.000 0.000 0.193 231 E C 1.962 178.560 176.600 -0.004 0.000 0.989 231 E CA 1.165 57.559 56.400 -0.009 0.000 0.800 231 E CB -0.333 29.354 29.700 -0.023 0.000 0.746 231 E HN 0.645 nan 8.360 nan 0.000 0.452 232 L N 1.107 122.333 121.223 0.004 0.000 2.191 232 L HA -0.108 4.232 4.340 0.000 0.000 0.212 232 L C 1.342 178.222 176.870 0.016 0.000 1.103 232 L CA 0.180 55.029 54.840 0.016 0.000 0.769 232 L CB -0.245 41.842 42.059 0.046 0.000 0.908 232 L HN 0.112 nan 8.230 nan 0.000 0.438 236 E N 1.485 121.684 120.200 -0.002 0.000 2.209 236 E HA -0.175 4.175 4.350 0.000 0.000 0.196 236 E C 1.751 178.350 176.600 -0.002 0.000 0.993 236 E CA 1.161 57.559 56.400 -0.004 0.000 0.819 236 E CB 0.149 29.846 29.700 -0.005 0.000 0.745 236 E HN 0.362 nan 8.360 nan 0.000 0.477 237 L N 1.132 122.356 121.223 0.002 0.000 2.049 237 L HA -0.117 4.223 4.340 0.000 0.000 0.203 237 L C 2.417 179.288 176.870 0.000 0.000 1.074 237 L CA 1.743 56.584 54.840 0.002 0.000 0.749 237 L CB -0.678 41.384 42.059 0.006 0.000 0.907 237 L HN 0.098 nan 8.230 nan 0.000 0.439 238 K N 0.141 120.541 120.400 0.001 0.000 2.113 238 K HA -0.255 4.065 4.320 0.000 0.000 0.208 238 K C 1.770 178.369 176.600 -0.002 0.000 1.047 238 K CA 2.054 58.341 56.287 -0.000 0.000 0.928 238 K CB 0.008 32.507 32.500 -0.000 0.000 0.716 238 K HN 0.456 nan 8.250 nan 0.000 0.446 239 E N 0.336 120.534 120.200 -0.003 0.000 2.015 239 E HA -0.148 4.202 4.350 0.000 0.000 0.191 239 E C 1.954 178.551 176.600 -0.004 0.000 0.991 239 E CA 1.356 57.754 56.400 -0.004 0.000 0.802 239 E CB 0.061 29.759 29.700 -0.005 0.000 0.759 239 E HN 0.254 nan 8.360 nan 0.000 0.447 240 K N 0.704 121.102 120.400 -0.004 0.000 2.281 240 K HA -0.167 4.153 4.320 0.000 0.000 0.203 240 K C 1.909 178.506 176.600 -0.004 0.000 1.046 240 K CA 0.989 57.273 56.287 -0.005 0.000 0.938 240 K CB 0.001 32.497 32.500 -0.006 0.000 0.737 240 K HN 0.216 nan 8.250 nan 0.000 0.458 241 E N 0.317 120.515 120.200 -0.003 0.000 2.086 241 E HA -0.054 4.296 4.350 0.000 0.000 0.190 241 E C 1.983 178.581 176.600 -0.003 0.000 0.975 241 E CA 0.651 57.049 56.400 -0.003 0.000 0.813 241 E CB 0.030 29.729 29.700 -0.002 0.000 0.768 241 E HN 0.266 nan 8.360 nan 0.000 0.457 242 A N 1.406 124.225 122.820 -0.003 0.000 2.121 242 A HA 0.045 4.365 4.320 0.000 0.000 0.218 242 A C 2.103 179.685 177.584 -0.003 0.000 1.154 242 A CA 1.066 53.101 52.037 -0.003 0.000 0.679 242 A CB -0.265 18.733 19.000 -0.003 0.000 0.795 242 A HN 0.204 nan 8.150 nan 0.000 0.458 243 A N -1.010 121.807 122.820 -0.004 0.000 2.265 243 A HA 0.413 4.733 4.320 0.000 0.000 0.213 243 A C 0.449 178.031 177.584 -0.005 0.000 1.255 243 A CA 0.526 52.560 52.037 -0.005 0.000 0.862 243 A CB -0.205 18.792 19.000 -0.006 0.000 0.852 243 A HN 0.393 nan 8.150 nan 0.000 0.484 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440