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 2vni_1_A DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.303 177.300 0.005 0.000 1.155 16 P CA 0.000 63.103 63.100 0.005 0.000 0.800 16 P CB 0.000 31.701 31.700 0.002 0.000 0.726 17 D N 1.047 121.451 120.400 0.007 0.000 2.329 17 D HA 0.576 5.215 4.640 -0.001 0.000 0.246 17 D C -0.348 175.955 176.300 0.005 0.000 1.111 17 D CA -0.097 53.909 54.000 0.010 0.000 0.941 17 D CB 1.763 42.574 40.800 0.018 0.000 1.169 17 D HN 0.467 nan 8.370 nan 0.000 0.441 18 A N 1.798 124.623 122.820 0.007 0.000 2.311 18 A HA 0.403 4.723 4.320 -0.001 0.000 0.306 18 A C -0.466 177.126 177.584 0.013 0.000 1.189 18 A CA -0.728 51.310 52.037 0.002 0.000 0.791 18 A CB 1.236 20.235 19.000 -0.002 0.000 1.172 18 A HN 0.287 nan 8.150 nan 0.000 0.481 19 Q N 0.616 120.427 119.800 0.018 0.000 2.351 19 Q HA 0.597 4.936 4.340 -0.001 0.000 0.273 19 Q C -0.611 175.410 176.000 0.035 0.000 1.077 19 Q CA -0.397 55.429 55.803 0.038 0.000 0.843 19 Q CB 1.905 30.683 28.738 0.065 0.000 1.367 19 Q HN 0.662 nan 8.270 nan 0.000 0.449 20 T N 0.293 114.875 114.554 0.047 0.000 2.829 20 T HA 0.387 4.736 4.350 -0.001 0.000 0.282 20 T C 0.093 174.835 174.700 0.070 0.000 0.990 20 T CA -0.549 61.576 62.100 0.042 0.000 1.028 20 T CB 1.110 69.999 68.868 0.036 0.000 0.951 20 T HN 0.219 nan 8.240 nan 0.000 0.460 21 V N 3.956 123.902 119.914 0.054 0.000 2.521 21 V HA 0.164 4.283 4.120 -0.001 0.000 0.286 21 V C 1.667 177.816 176.094 0.091 0.000 1.034 21 V CA 0.283 62.637 62.300 0.091 0.000 1.045 21 V CB 0.715 32.552 31.823 0.024 0.000 0.974 21 V HN 1.194 nan 8.190 nan 0.000 0.480 22 T N -0.452 114.175 114.554 0.122 0.000 3.023 22 T HA 0.267 4.616 4.350 -0.001 0.000 0.253 22 T C 0.415 175.177 174.700 0.103 0.000 1.038 22 T CA 0.402 62.560 62.100 0.097 0.000 0.962 22 T CB 0.193 69.115 68.868 0.090 0.000 1.018 22 T HN 0.913 nan 8.240 nan 0.000 0.521 23 S N -0.475 115.309 115.700 0.139 0.000 2.580 23 S HA 0.601 5.070 4.470 -0.001 0.000 0.281 23 S C -1.698 173.020 174.600 0.197 0.000 1.129 23 S CA -0.809 57.474 58.200 0.139 0.000 0.862 23 S CB 1.505 64.779 63.200 0.124 0.000 1.090 23 S HN 0.266 nan 8.310 nan 0.000 0.451 24 V N 1.970 121.985 119.914 0.168 0.000 2.925 24 V HA 0.758 4.878 4.120 -0.001 0.000 0.311 24 V C -0.584 175.582 176.094 0.121 0.000 1.104 24 V CA -0.730 61.694 62.300 0.206 0.000 0.954 24 V CB 2.209 34.144 31.823 0.186 0.000 1.022 24 V HN 0.990 nan 8.190 nan 0.000 0.427 25 R N 2.043 122.583 120.500 0.067 0.000 2.533 25 R HA 0.474 4.814 4.340 -0.001 0.000 0.288 25 R C -1.336 174.742 176.300 -0.371 0.000 1.039 25 R CA -0.758 55.243 56.100 -0.165 0.000 0.909 25 R CB 1.895 32.028 30.300 -0.279 0.000 1.195 25 R HN 0.764 nan 8.270 nan 0.000 0.438 26 H N 1.629 120.519 119.070 -0.299 0.000 2.517 26 H HA 0.075 4.630 4.556 -0.001 0.000 0.317 26 H C -0.070 175.050 175.328 -0.345 0.000 1.080 26 H CA 0.036 55.977 56.048 -0.178 0.000 1.301 26 H CB 1.376 31.087 29.762 -0.086 0.000 1.425 26 H HN 0.672 nan 8.280 nan 0.000 0.471 27 W N 1.642 123.083 121.300 0.235 0.000 2.644 27 W HA -0.026 4.633 4.660 -0.002 0.000 0.279 27 W C 0.998 177.615 176.519 0.165 0.000 1.164 27 W CA 0.590 58.058 57.345 0.205 0.000 1.457 27 W CB 0.512 30.118 29.460 0.244 0.000 1.087 27 W HN 0.503 nan 8.180 nan 0.000 0.573 28 T N -3.360 111.405 114.554 0.352 0.000 2.681 28 T HA 0.107 4.456 4.350 -0.001 0.000 0.296 28 T C 0.411 175.217 174.700 0.177 0.000 1.157 28 T CA -0.094 62.138 62.100 0.221 0.000 1.025 28 T CB 1.338 70.317 68.868 0.185 0.000 1.441 28 T HN 0.070 nan 8.240 nan 0.000 0.504 29 D N 0.116 120.583 120.400 0.111 0.000 2.392 29 D HA -0.035 4.604 4.640 -0.001 0.000 0.228 29 D C 1.315 177.661 176.300 0.076 0.000 1.003 29 D CA 1.285 55.330 54.000 0.076 0.000 0.917 29 D CB -0.403 40.420 40.800 0.040 0.000 0.890 29 D HN 0.776 nan 8.370 nan 0.000 0.532 30 T N -2.899 111.715 114.554 0.099 0.000 3.130 30 T HA 0.366 4.716 4.350 -0.001 0.000 0.288 30 T C 0.416 175.178 174.700 0.104 0.000 0.936 30 T CA -0.521 61.624 62.100 0.074 0.000 0.897 30 T CB 0.047 68.925 68.868 0.016 0.000 1.178 30 T HN 0.023 nan 8.240 nan 0.000 0.543 31 L N 2.016 123.349 121.223 0.183 0.000 2.422 31 L HA 0.867 5.206 4.340 -0.001 0.000 0.264 31 L C -1.300 175.816 176.870 0.410 0.000 0.984 31 L CA -1.441 53.498 54.840 0.164 0.000 0.819 31 L CB 2.299 44.401 42.059 0.072 0.000 1.330 31 L HN 0.356 nan 8.230 nan 0.000 0.410 32 F N 0.126 120.109 119.950 0.055 0.000 2.693 32 F HA 0.838 5.364 4.527 -0.001 0.000 0.309 32 F C -0.855 175.061 175.800 0.194 0.000 1.129 32 F CA -0.938 57.108 58.000 0.076 0.000 0.948 32 F CB 1.506 40.249 39.000 -0.429 0.000 1.315 32 F HN 0.382 nan 8.300 nan 0.000 0.447 33 S N 1.499 117.383 115.700 0.307 0.000 2.568 33 S HA 0.950 5.419 4.470 -0.001 0.000 0.293 33 S C -1.248 173.510 174.600 0.263 0.000 1.089 33 S CA -0.622 57.653 58.200 0.124 0.000 0.945 33 S CB 2.207 65.555 63.200 0.247 0.000 1.077 33 S HN 1.404 nan 8.310 nan 0.000 0.485 34 F N -1.509 118.505 119.950 0.106 0.000 2.668 34 F HA 0.803 5.329 4.527 -0.001 0.000 0.309 34 F C -0.908 174.982 175.800 0.151 0.000 1.117 34 F CA -1.289 56.796 58.000 0.142 0.000 0.951 34 F CB 1.273 40.365 39.000 0.153 0.000 1.323 34 F HN 0.643 nan 8.300 nan 0.000 0.451 35 R N 1.279 121.976 120.500 0.328 0.000 2.803 35 R HA 0.879 5.218 4.340 -0.001 0.000 0.276 35 R C -1.294 175.180 176.300 0.289 0.000 0.978 35 R CA -1.270 54.954 56.100 0.206 0.000 0.939 35 R CB 2.660 33.031 30.300 0.117 0.000 1.179 35 R HN 0.822 nan 8.270 nan 0.000 0.472 36 V N -2.228 117.829 119.914 0.238 0.000 3.114 36 V HA 0.567 4.686 4.120 -0.001 0.000 0.308 36 V C 0.061 176.236 176.094 0.136 0.000 1.168 36 V CA -1.014 61.415 62.300 0.215 0.000 1.015 36 V CB 1.888 33.882 31.823 0.285 0.000 1.050 36 V HN 0.921 nan 8.190 nan 0.000 0.433 37 T N 0.725 115.343 114.554 0.107 0.000 2.940 37 T HA 0.343 4.693 4.350 -0.001 0.000 0.309 37 T C 0.046 174.794 174.700 0.081 0.000 1.056 37 T CA -0.279 61.868 62.100 0.079 0.000 1.137 37 T CB 0.563 69.469 68.868 0.065 0.000 0.976 37 T HN 1.047 nan 8.240 nan 0.000 0.547 38 R N 2.742 123.283 120.500 0.068 0.000 2.407 38 R HA 0.378 4.718 4.340 -0.001 0.000 0.303 38 R C -2.709 173.630 176.300 0.064 0.000 0.981 38 R CA -2.237 53.904 56.100 0.069 0.000 0.905 38 R CB 0.606 30.949 30.300 0.070 0.000 1.099 38 R HN 0.468 nan 8.270 nan 0.000 0.459 39 P HA 0.009 nan 4.420 nan 0.000 0.267 39 P C 0.182 177.517 177.300 0.057 0.000 1.205 39 P CA -0.176 62.956 63.100 0.053 0.000 0.765 39 P CB 0.781 32.510 31.700 0.048 0.000 0.828 40 Q N 1.378 121.208 119.800 0.050 0.000 2.173 40 Q HA -0.152 4.187 4.340 -0.001 0.000 0.208 40 Q C 1.545 177.576 176.000 0.052 0.000 0.989 40 Q CA 1.992 57.825 55.803 0.050 0.000 0.872 40 Q CB -0.723 28.040 28.738 0.041 0.000 0.909 40 Q HN 0.496 nan 8.270 nan 0.000 0.420 41 T N 0.989 115.572 114.554 0.049 0.000 2.978 41 T HA 0.016 4.365 4.350 -0.001 0.000 0.262 41 T C 0.878 175.616 174.700 0.062 0.000 1.063 41 T CA -0.269 61.860 62.100 0.048 0.000 1.140 41 T CB -0.054 68.837 68.868 0.038 0.000 0.886 41 T HN 0.148 nan 8.240 nan 0.000 0.470 42 L N 3.594 124.861 121.223 0.073 0.000 2.660 42 L HA 0.073 4.412 4.340 -0.001 0.000 0.272 42 L C -0.277 176.686 176.870 0.154 0.000 1.194 42 L CA 0.930 55.830 54.840 0.100 0.000 0.945 42 L CB -0.082 42.032 42.059 0.093 0.000 1.212 42 L HN 0.108 nan 8.230 nan 0.000 0.490 43 R N 6.594 127.189 120.500 0.159 0.000 2.599 43 R HA 0.641 4.980 4.340 -0.001 0.000 0.295 43 R C -0.760 175.693 176.300 0.255 0.000 0.963 43 R CA -0.444 55.751 56.100 0.159 0.000 0.883 43 R CB 2.127 32.472 30.300 0.075 0.000 1.171 43 R HN 0.618 nan 8.270 nan 0.000 0.450 44 F N -1.465 118.481 119.950 -0.008 0.000 2.779 44 F HA 0.598 5.125 4.527 -0.001 0.000 0.316 44 F C -1.167 174.628 175.800 -0.008 0.000 1.164 44 F CA -1.385 56.604 58.000 -0.018 0.000 0.924 44 F CB 1.283 40.262 39.000 -0.034 0.000 1.348 44 F HN 0.206 nan 8.300 nan 0.000 0.467 45 R N 1.231 121.733 120.500 0.003 0.000 2.393 45 R HA 0.560 4.900 4.340 -0.001 0.000 0.310 45 R C -0.710 175.592 176.300 0.003 0.000 0.968 45 R CA -1.009 55.033 56.100 -0.098 0.000 0.867 45 R CB 1.814 32.122 30.300 0.014 0.000 1.124 45 R HN 0.784 nan 8.270 nan 0.000 0.450 46 S N 1.229 116.852 115.700 -0.128 0.000 2.593 46 S HA 0.118 4.587 4.470 -0.001 0.000 0.300 46 S C 1.294 175.948 174.600 0.091 0.000 1.267 46 S CA 1.099 59.316 58.200 0.028 0.000 1.065 46 S CB 0.717 63.912 63.200 -0.008 0.000 0.807 46 S HN 0.993 nan 8.310 nan 0.000 0.499 47 G N 2.547 111.406 108.800 0.097 0.000 2.259 47 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 47 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 47 G C -0.140 174.789 174.900 0.050 0.000 1.001 47 G CA -0.235 44.863 45.100 -0.004 0.000 0.627 47 G HN 0.634 nan 8.290 nan 0.000 0.501 48 E N 0.014 120.300 120.200 0.144 0.000 2.369 48 E HA 0.570 4.920 4.350 -0.001 0.000 0.255 48 E C 0.138 176.796 176.600 0.097 0.000 1.172 48 E CA -0.033 56.434 56.400 0.112 0.000 0.932 48 E CB 0.567 30.328 29.700 0.102 0.000 1.040 48 E HN 0.587 nan 8.360 nan 0.000 0.454 49 F N -1.123 118.806 119.950 -0.035 0.000 2.618 49 F HA 0.714 5.240 4.527 -0.001 0.000 0.332 49 F C -0.746 175.044 175.800 -0.017 0.000 1.061 49 F CA -1.069 56.911 58.000 -0.034 0.000 0.974 49 F CB 0.738 39.730 39.000 -0.012 0.000 1.310 49 F HN 0.209 nan 8.300 nan 0.000 0.491 50 V N -0.810 119.260 119.914 0.260 0.000 3.181 50 V HA 0.591 4.711 4.120 -0.001 0.000 0.308 50 V C -0.945 175.312 176.094 0.272 0.000 1.214 50 V CA -1.299 61.072 62.300 0.119 0.000 1.053 50 V CB 1.964 33.810 31.823 0.039 0.000 1.069 50 V HN 0.929 nan 8.190 nan 0.000 0.441 51 M N 3.302 122.996 119.600 0.157 0.000 2.233 51 M HA 0.696 5.175 4.480 -0.001 0.000 0.355 51 M C -0.402 175.927 176.300 0.048 0.000 1.191 51 M CA -0.179 55.207 55.300 0.144 0.000 1.101 51 M CB 0.768 33.431 32.600 0.105 0.000 1.592 51 M HN 0.923 nan 8.290 nan 0.000 0.461 52 I N -0.958 119.613 120.570 0.000 0.000 3.174 52 I HA 1.096 5.266 4.170 -0.001 0.000 0.313 52 I C -0.184 175.870 176.117 -0.105 0.000 1.155 52 I CA -0.708 60.507 61.300 -0.142 0.000 0.977 52 I CB 2.744 40.483 38.000 -0.436 0.000 1.248 52 I HN 0.689 nan 8.210 nan 0.000 0.453 53 G N 2.097 110.820 108.800 -0.129 0.000 2.341 53 G HA2 0.555 4.515 3.960 -0.001 0.000 0.299 53 G HA3 0.555 4.515 3.960 -0.001 0.000 0.299 53 G C -1.963 172.884 174.900 -0.088 0.000 1.274 53 G CA -0.865 44.184 45.100 -0.085 0.000 0.853 53 G HN 0.703 nan 8.290 nan 0.000 0.493 54 L N -0.756 120.432 121.223 -0.058 0.000 2.403 54 L HA 0.630 4.969 4.340 -0.001 0.000 0.253 54 L C -0.573 176.279 176.870 -0.031 0.000 1.045 54 L CA -1.023 53.785 54.840 -0.053 0.000 0.845 54 L CB 2.224 44.249 42.059 -0.057 0.000 1.447 54 L HN 0.385 nan 8.230 nan 0.000 0.411 55 L N 0.589 121.795 121.223 -0.027 0.000 2.325 55 L HA 0.317 4.656 4.340 -0.001 0.000 0.279 55 L C -0.303 176.558 176.870 -0.014 0.000 1.054 55 L CA -0.750 54.080 54.840 -0.018 0.000 0.804 55 L CB 1.257 43.306 42.059 -0.017 0.000 1.200 55 L HN 0.648 nan 8.230 nan 0.000 0.436 56 D N -0.048 120.347 120.400 -0.009 0.000 2.315 56 D HA -0.006 4.634 4.640 -0.001 0.000 0.275 56 D C 0.424 176.719 176.300 -0.008 0.000 1.218 56 D CA -0.274 53.722 54.000 -0.007 0.000 1.040 56 D CB 0.433 41.231 40.800 -0.004 0.000 1.123 56 D HN 0.395 nan 8.370 nan 0.000 0.541 57 D N -1.136 119.259 120.400 -0.007 0.000 2.162 57 D HA -0.084 4.556 4.640 -0.001 0.000 0.203 57 D C 1.048 177.343 176.300 -0.008 0.000 0.967 57 D CA 0.710 54.705 54.000 -0.009 0.000 0.840 57 D CB -0.276 40.519 40.800 -0.009 0.000 0.972 57 D HN 0.337 nan 8.370 nan 0.000 0.482 58 N N 0.439 119.135 118.700 -0.006 0.000 2.521 58 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 58 N C 1.323 176.830 175.510 -0.006 0.000 1.146 58 N CA 0.755 53.801 53.050 -0.006 0.000 0.893 58 N CB 0.678 39.162 38.487 -0.004 0.000 0.975 58 N HN 0.225 nan 8.380 nan 0.000 0.451 59 G N 0.937 109.733 108.800 -0.007 0.000 2.136 59 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.242 59 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.242 59 G C 0.008 174.904 174.900 -0.006 0.000 0.989 59 G CA 0.036 45.131 45.100 -0.007 0.000 0.682 59 G HN 0.427 nan 8.290 nan 0.000 0.522 60 K N 0.942 121.339 120.400 -0.005 0.000 2.211 60 K HA 0.523 4.842 4.320 -0.001 0.000 0.275 60 K C -2.389 174.209 176.600 -0.003 0.000 1.024 60 K CA -2.276 54.009 56.287 -0.003 0.000 0.887 60 K CB 1.360 33.859 32.500 -0.001 0.000 1.084 60 K HN -0.013 nan 8.250 nan 0.000 0.463 61 P HA 0.017 nan 4.420 nan 0.000 0.265 61 P C -0.868 176.432 177.300 0.000 0.000 1.193 61 P CA 0.289 63.387 63.100 -0.004 0.000 0.765 61 P CB 0.428 32.127 31.700 -0.002 0.000 0.823 62 I N 3.989 124.558 120.570 -0.002 0.000 2.390 62 I HA 0.304 4.474 4.170 -0.001 0.000 0.283 62 I C -0.025 176.098 176.117 0.010 0.000 1.016 62 I CA -0.422 60.881 61.300 0.006 0.000 1.151 62 I CB 0.709 38.712 38.000 0.004 0.000 1.293 62 I HN 0.090 nan 8.210 nan 0.000 0.458 63 M N 5.953 125.566 119.600 0.022 0.000 2.472 63 M HA 0.624 5.104 4.480 -0.001 0.000 0.331 63 M C -0.371 175.967 176.300 0.064 0.000 1.170 63 M CA -0.591 54.730 55.300 0.035 0.000 1.009 63 M CB 1.903 34.523 32.600 0.035 0.000 1.672 63 M HN 0.404 nan 8.290 nan 0.000 0.453 64 R N 0.575 121.138 120.500 0.105 0.000 2.668 64 R HA 0.721 5.060 4.340 -0.001 0.000 0.272 64 R C -1.057 175.361 176.300 0.198 0.000 1.019 64 R CA -0.804 55.377 56.100 0.135 0.000 0.894 64 R CB 1.960 32.367 30.300 0.177 0.000 1.228 64 R HN 0.871 nan 8.270 nan 0.000 0.460 65 A N 1.997 124.875 122.820 0.096 0.000 2.425 65 A HA 0.500 4.819 4.320 -0.001 0.000 0.249 65 A C -1.136 176.466 177.584 0.030 0.000 1.084 65 A CA 0.391 52.490 52.037 0.104 0.000 0.781 65 A CB 0.149 19.033 19.000 -0.194 0.000 1.019 65 A HN 0.567 nan 8.150 nan 0.000 0.490 66 Y N 0.606 120.956 120.300 0.085 0.000 2.401 66 Y HA 0.297 4.847 4.550 -0.001 0.000 0.330 66 Y C 0.395 176.424 175.900 0.215 0.000 1.071 66 Y CA -0.210 57.942 58.100 0.087 0.000 1.049 66 Y CB 2.211 40.701 38.460 0.050 0.000 1.239 66 Y HN 0.691 nan 8.280 nan 0.000 0.437 67 S N 4.110 119.919 115.700 0.183 0.000 2.562 67 S HA 0.330 4.799 4.470 -0.001 0.000 0.281 67 S C 0.023 174.670 174.600 0.077 0.000 1.333 67 S CA -0.333 57.940 58.200 0.122 0.000 1.052 67 S CB 0.206 63.372 63.200 -0.056 0.000 0.884 67 S HN 0.428 nan 8.310 nan 0.000 0.506 68 I N 2.887 123.394 120.570 -0.105 0.000 2.347 68 I HA 0.105 4.274 4.170 -0.001 0.000 0.294 68 I C 1.242 177.171 176.117 -0.313 0.000 1.090 68 I CA -0.320 60.719 61.300 -0.435 0.000 1.314 68 I CB 0.768 38.363 38.000 -0.676 0.000 1.423 68 I HN 0.828 nan 8.210 nan 0.000 0.503 69 A N 4.773 127.362 122.820 -0.384 0.000 2.172 69 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 69 A C 1.122 178.597 177.584 -0.182 0.000 1.154 69 A CA 0.589 52.498 52.037 -0.213 0.000 0.701 69 A CB -0.330 18.584 19.000 -0.144 0.000 0.789 69 A HN 0.697 nan 8.150 nan 0.000 0.465 70 S N 0.200 115.756 115.700 -0.241 0.000 2.608 70 S HA 0.607 5.077 4.470 -0.001 0.000 0.291 70 S C -2.817 171.710 174.600 -0.121 0.000 1.146 70 S CA -1.886 56.191 58.200 -0.204 0.000 1.043 70 S CB 1.642 64.691 63.200 -0.251 0.000 1.037 70 S HN 0.177 nan 8.310 nan 0.000 0.520 71 P HA 0.165 nan 4.420 nan 0.000 0.270 71 P C 0.703 177.744 177.300 -0.432 0.000 1.223 71 P CA -0.216 62.679 63.100 -0.341 0.000 0.785 71 P CB 0.549 31.932 31.700 -0.529 0.000 0.923 72 A N 2.895 125.414 122.820 -0.503 0.000 2.024 72 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 72 A C 1.897 179.284 177.584 -0.329 0.000 1.164 72 A CA 1.462 53.036 52.037 -0.772 0.000 0.643 72 A CB -1.539 17.059 19.000 -0.670 0.000 0.806 72 A HN 0.842 nan 8.150 nan 0.000 0.451 73 W N -0.389 120.827 121.300 -0.140 0.000 2.905 73 W HA 0.164 4.824 4.660 -0.000 0.000 0.251 73 W C -0.314 176.196 176.519 -0.015 0.000 1.305 73 W CA 0.202 57.508 57.345 -0.064 0.000 1.465 73 W CB -0.567 28.869 29.460 -0.041 0.000 1.122 73 W HN 0.210 nan 8.180 nan 0.000 0.659 74 D N 2.903 122.923 120.400 -0.634 0.000 2.371 74 D HA -0.034 4.605 4.640 -0.001 0.000 0.256 74 D C 0.854 177.084 176.300 -0.118 0.000 1.193 74 D CA 0.399 54.074 54.000 -0.542 0.000 0.881 74 D CB 1.096 41.455 40.800 -0.735 0.000 1.143 74 D HN 0.177 nan 8.370 nan 0.000 0.473 75 E N 2.276 122.487 120.200 0.019 0.000 2.401 75 E HA -0.108 4.242 4.350 -0.001 0.000 0.199 75 E C 0.132 176.750 176.600 0.031 0.000 1.023 75 E CA 0.734 57.167 56.400 0.055 0.000 0.859 75 E CB 0.418 30.170 29.700 0.087 0.000 0.780 75 E HN 0.541 nan 8.360 nan 0.000 0.523 76 E N 0.057 120.251 120.200 -0.009 0.000 2.263 76 E HA 0.411 4.760 4.350 -0.001 0.000 0.264 76 E C -0.801 175.766 176.600 -0.055 0.000 0.923 76 E CA -0.604 55.794 56.400 -0.004 0.000 0.802 76 E CB 1.850 31.556 29.700 0.009 0.000 1.228 76 E HN -0.030 nan 8.360 nan 0.000 0.417 77 L N 1.696 122.889 121.223 -0.049 0.000 2.309 77 L HA 0.445 4.785 4.340 -0.001 0.000 0.282 77 L C -0.033 176.677 176.870 -0.268 0.000 1.036 77 L CA -0.375 54.353 54.840 -0.186 0.000 0.806 77 L CB 1.446 43.430 42.059 -0.125 0.000 1.220 77 L HN 0.538 nan 8.230 nan 0.000 0.429 78 E N 1.931 121.823 120.200 -0.513 0.000 2.277 78 E HA 0.662 5.011 4.350 -0.001 0.000 0.266 78 E C -1.785 174.254 176.600 -0.935 0.000 0.901 78 E CA -0.550 55.567 56.400 -0.471 0.000 0.782 78 E CB 1.833 31.392 29.700 -0.235 0.000 1.228 78 E HN 0.314 nan 8.360 nan 0.000 0.424 79 F N 1.893 121.525 119.950 -0.529 0.000 2.591 79 F HA 0.347 4.874 4.527 -0.001 0.000 0.309 79 F C -1.245 174.232 175.800 -0.538 0.000 1.098 79 F CA -0.823 56.823 58.000 -0.591 0.000 0.937 79 F CB 1.522 39.916 39.000 -1.011 0.000 1.250 79 F HN 0.393 nan 8.300 nan 0.000 0.447 80 Y N 2.004 122.122 120.300 -0.302 0.000 2.328 80 Y HA 0.655 5.205 4.550 -0.001 0.000 0.336 80 Y C -0.593 175.161 175.900 -0.244 0.000 0.960 80 Y CA -1.024 56.800 58.100 -0.460 0.000 1.134 80 Y CB 1.556 39.685 38.460 -0.552 0.000 1.166 80 Y HN 0.518 nan 8.280 nan 0.000 0.464 81 S N 6.226 121.573 115.700 -0.588 0.000 2.542 81 S HA 0.655 5.124 4.470 -0.001 0.000 0.293 81 S C -1.198 173.146 174.600 -0.427 0.000 1.089 81 S CA -0.635 57.306 58.200 -0.432 0.000 0.961 81 S CB 0.917 63.833 63.200 -0.475 0.000 1.062 81 S HN 0.665 nan 8.310 nan 0.000 0.483 82 I N 2.722 123.167 120.570 -0.208 0.000 2.970 82 I HA 0.511 4.680 4.170 -0.001 0.000 0.310 82 I C -0.587 175.580 176.117 0.083 0.000 1.010 82 I CA -0.157 61.072 61.300 -0.118 0.000 1.228 82 I CB 0.914 38.813 38.000 -0.168 0.000 1.433 82 I HN 0.662 nan 8.210 nan 0.000 0.573 83 K N 4.388 124.832 120.400 0.073 0.000 2.559 83 K HA 0.481 4.800 4.320 -0.001 0.000 0.249 83 K C -1.564 175.038 176.600 0.002 0.000 0.958 83 K CA -0.550 55.793 56.287 0.093 0.000 0.901 83 K CB 1.669 34.225 32.500 0.093 0.000 1.124 83 K HN 0.306 nan 8.250 nan 0.000 0.437 84 V N 4.586 124.494 119.914 -0.011 0.000 2.239 84 V HA 0.200 4.320 4.120 -0.001 0.000 0.267 84 V C -2.341 173.734 176.094 -0.031 0.000 1.056 84 V CA -2.132 60.144 62.300 -0.040 0.000 0.830 84 V CB 0.419 32.209 31.823 -0.056 0.000 1.090 84 V HN 0.551 nan 8.190 nan 0.000 0.459 85 P HA 0.170 nan 4.420 nan 0.000 0.264 85 P C 0.345 177.632 177.300 -0.021 0.000 1.193 85 P CA 0.726 63.810 63.100 -0.027 0.000 0.763 85 P CB 0.321 32.008 31.700 -0.022 0.000 0.810 86 D N 0.303 120.694 120.400 -0.014 0.000 2.619 86 D HA -0.095 4.544 4.640 -0.001 0.000 0.181 86 D C 0.625 176.917 176.300 -0.012 0.000 0.913 86 D CA 1.281 55.275 54.000 -0.011 0.000 0.996 86 D CB -1.493 39.299 40.800 -0.014 0.000 1.043 86 D HN 0.569 nan 8.370 nan 0.000 0.466 87 G N 1.251 110.042 108.800 -0.015 0.000 2.338 87 G HA2 0.435 4.394 3.960 -0.001 0.000 0.295 87 G HA3 0.435 4.394 3.960 -0.001 0.000 0.295 87 G C -1.426 173.473 174.900 -0.001 0.000 1.132 87 G CA -0.834 44.260 45.100 -0.011 0.000 0.922 87 G HN -0.096 nan 8.290 nan 0.000 0.427 88 P HA -0.229 nan 4.420 nan 0.000 0.219 88 P C 1.866 179.173 177.300 0.011 0.000 1.158 88 P CA 0.729 63.833 63.100 0.007 0.000 0.895 88 P CB 0.301 32.006 31.700 0.008 0.000 0.792 89 L N -1.112 120.124 121.223 0.022 0.000 2.071 89 L HA -0.020 4.319 4.340 -0.001 0.000 0.201 89 L C 2.210 179.100 176.870 0.033 0.000 1.076 89 L CA 2.539 57.398 54.840 0.032 0.000 0.755 89 L CB -1.814 40.285 42.059 0.065 0.000 0.915 89 L HN 0.016 nan 8.230 nan 0.000 0.445 90 T N -2.906 111.681 114.554 0.056 0.000 3.035 90 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 90 T C 1.943 176.625 174.700 -0.031 0.000 1.109 90 T CA 1.047 63.188 62.100 0.067 0.000 1.119 90 T CB -0.911 68.032 68.868 0.125 0.000 0.900 90 T HN 0.520 nan 8.240 nan 0.000 0.503 91 S N 1.566 117.243 115.700 -0.038 0.000 2.402 91 S HA -0.042 4.427 4.470 -0.001 0.000 0.229 91 S C 2.171 176.709 174.600 -0.104 0.000 1.021 91 S CA 0.324 58.482 58.200 -0.070 0.000 0.974 91 S CB -0.345 62.847 63.200 -0.013 0.000 0.800 91 S HN 0.593 nan 8.310 nan 0.000 0.484 92 R N -0.020 120.451 120.500 -0.047 0.000 2.074 92 R HA 0.318 4.658 4.340 -0.001 0.000 0.218 92 R C 2.321 178.573 176.300 -0.080 0.000 1.137 92 R CA 0.742 56.840 56.100 -0.004 0.000 0.998 92 R CB -0.765 29.539 30.300 0.006 0.000 0.895 92 R HN 0.327 nan 8.270 nan 0.000 0.442 93 L N 2.582 123.764 121.223 -0.068 0.000 2.129 93 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 93 L C 2.315 179.096 176.870 -0.149 0.000 1.087 93 L CA 1.802 56.607 54.840 -0.058 0.000 0.757 93 L CB -0.481 41.609 42.059 0.053 0.000 0.896 93 L HN 0.250 nan 8.230 nan 0.000 0.434 94 Q N -2.576 117.021 119.800 -0.338 0.000 2.291 94 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 94 Q C 1.342 176.976 176.000 -0.611 0.000 0.976 94 Q CA 1.617 56.939 55.803 -0.803 0.000 0.875 94 Q CB -0.573 27.787 28.738 -0.630 0.000 0.927 94 Q HN 0.580 nan 8.270 nan 0.000 0.450 95 H N -0.056 118.875 119.070 -0.232 0.000 2.551 95 H HA 0.183 4.739 4.556 -0.001 0.000 0.266 95 H C 0.381 175.618 175.328 -0.152 0.000 0.964 95 H CA -0.472 55.473 56.048 -0.172 0.000 1.180 95 H CB 0.026 29.713 29.762 -0.126 0.000 1.408 95 H HN 0.202 nan 8.280 nan 0.000 0.563 96 I N 2.752 123.266 120.570 -0.092 0.000 2.919 96 I HA -0.174 3.996 4.170 -0.001 0.000 0.303 96 I C 0.132 176.204 176.117 -0.076 0.000 1.221 96 I CA 0.474 61.703 61.300 -0.119 0.000 1.444 96 I CB 0.273 38.120 38.000 -0.256 0.000 1.331 96 I HN -0.113 nan 8.210 nan 0.000 0.572 97 K N 5.785 126.152 120.400 -0.054 0.000 2.295 97 K HA 0.471 4.791 4.320 -0.001 0.000 0.239 97 K C -1.015 175.577 176.600 -0.013 0.000 0.991 97 K CA -0.897 55.377 56.287 -0.021 0.000 0.845 97 K CB 1.403 33.892 32.500 -0.019 0.000 1.197 97 K HN 0.302 nan 8.250 nan 0.000 0.441 98 V N 1.357 121.279 119.914 0.014 0.000 2.599 98 V HA 0.170 4.289 4.120 -0.001 0.000 0.300 98 V C 1.511 177.613 176.094 0.012 0.000 1.034 98 V CA 1.954 64.270 62.300 0.026 0.000 1.115 98 V CB 0.129 31.976 31.823 0.039 0.000 0.934 98 V HN 1.070 nan 8.190 nan 0.000 0.485 99 G N 3.591 112.399 108.800 0.014 0.000 2.254 99 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.225 99 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.225 99 G C 0.162 175.059 174.900 -0.004 0.000 1.003 99 G CA 0.166 45.271 45.100 0.007 0.000 0.622 99 G HN 0.632 nan 8.290 nan 0.000 0.507 100 E N 0.330 120.520 120.200 -0.017 0.000 2.385 100 E HA 0.621 4.970 4.350 -0.001 0.000 0.254 100 E C 0.263 176.841 176.600 -0.036 0.000 1.228 100 E CA -0.271 56.111 56.400 -0.032 0.000 0.956 100 E CB 0.515 30.186 29.700 -0.048 0.000 1.116 100 E HN 0.492 nan 8.360 nan 0.000 0.507 101 Q N 0.264 120.037 119.800 -0.045 0.000 2.458 101 Q HA 0.600 4.939 4.340 -0.001 0.000 0.282 101 Q C -0.703 175.253 176.000 -0.074 0.000 1.106 101 Q CA -0.761 55.016 55.803 -0.043 0.000 0.814 101 Q CB 2.373 31.097 28.738 -0.023 0.000 1.425 101 Q HN 0.478 nan 8.270 nan 0.000 0.437 102 I N -2.345 118.183 120.570 -0.070 0.000 2.785 102 I HA 0.579 4.748 4.170 -0.001 0.000 0.302 102 I C -0.879 175.197 176.117 -0.069 0.000 1.069 102 I CA -1.276 59.963 61.300 -0.102 0.000 1.045 102 I CB 1.591 39.495 38.000 -0.159 0.000 1.236 102 I HN 0.504 nan 8.210 nan 0.000 0.429 103 I N 4.723 125.249 120.570 -0.074 0.000 2.441 103 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 103 I C -0.628 175.455 176.117 -0.057 0.000 1.049 103 I CA -0.332 60.938 61.300 -0.049 0.000 1.381 103 I CB 1.457 39.434 38.000 -0.039 0.000 1.409 103 I HN 0.458 nan 8.210 nan 0.000 0.523 104 L N 7.169 128.375 121.223 -0.029 0.000 2.406 104 L HA 0.454 4.793 4.340 -0.001 0.000 0.272 104 L C -0.356 176.515 176.870 0.002 0.000 0.980 104 L CA -0.449 54.381 54.840 -0.018 0.000 0.831 104 L CB 1.472 43.536 42.059 0.008 0.000 1.253 104 L HN 0.545 nan 8.230 nan 0.000 0.406 105 R N 7.137 127.640 120.500 0.006 0.000 2.296 105 R HA 0.383 4.723 4.340 -0.001 0.000 0.327 105 R C -2.006 174.296 176.300 0.004 0.000 1.137 105 R CA -1.588 54.517 56.100 0.008 0.000 1.020 105 R CB 0.689 30.996 30.300 0.013 0.000 1.110 105 R HN 0.470 nan 8.270 nan 0.000 0.499 106 P HA -0.027 nan 4.420 nan 0.000 0.251 106 P C -1.212 176.085 177.300 -0.004 0.000 1.624 106 P CA 0.451 63.554 63.100 0.005 0.000 0.907 106 P CB -0.204 31.508 31.700 0.020 0.000 1.867 107 K N 2.365 122.749 120.400 -0.026 0.000 2.626 107 K HA 0.320 4.640 4.320 -0.001 0.000 0.223 107 K C -2.474 174.066 176.600 -0.101 0.000 0.992 107 K CA -1.890 54.371 56.287 -0.043 0.000 1.024 107 K CB 1.949 34.428 32.500 -0.036 0.000 1.225 107 K HN 0.177 nan 8.250 nan 0.000 0.498 108 P HA 0.138 nan 4.420 nan 0.000 0.275 108 P C -0.328 176.836 177.300 -0.227 0.000 1.228 108 P CA -0.331 62.670 63.100 -0.164 0.000 0.786 108 P CB 1.285 32.970 31.700 -0.024 0.000 0.927 109 V N -2.250 117.400 119.914 -0.440 0.000 3.130 109 V HA 0.977 5.097 4.120 -0.001 0.000 0.308 109 V C -0.264 175.549 176.094 -0.468 0.000 1.413 109 V CA -0.408 61.632 62.300 -0.433 0.000 1.053 109 V CB 1.155 32.682 31.823 -0.492 0.000 1.075 109 V HN 1.021 nan 8.190 nan 0.000 0.465 110 G N -0.158 108.548 108.800 -0.156 0.000 2.362 110 G HA2 0.416 4.376 3.960 -0.001 0.000 0.656 110 G HA3 0.416 4.376 3.960 -0.001 0.000 0.656 110 G C 0.013 174.988 174.900 0.126 0.000 1.376 110 G CA 0.473 45.669 45.100 0.160 0.000 0.971 110 G HN 2.182 nan 8.290 nan 0.000 0.636 111 T N -1.321 113.327 114.554 0.157 0.000 3.040 111 T HA 0.301 4.650 4.350 -0.001 0.000 0.250 111 T C 1.423 176.198 174.700 0.124 0.000 1.058 111 T CA 0.323 62.495 62.100 0.121 0.000 0.988 111 T CB 0.010 68.950 68.868 0.120 0.000 0.993 111 T HN 0.534 nan 8.240 nan 0.000 0.519 112 L N 3.373 124.668 121.223 0.119 0.000 2.796 112 L HA 0.397 4.736 4.340 -0.001 0.000 0.235 112 L C -0.179 176.759 176.870 0.113 0.000 1.344 112 L CA -0.740 54.169 54.840 0.115 0.000 1.245 112 L CB -0.311 41.769 42.059 0.034 0.000 1.556 112 L HN 0.219 nan 8.230 nan 0.000 0.423 113 V N -3.070 116.917 119.914 0.123 0.000 2.581 113 V HA 0.369 4.489 4.120 -0.001 0.000 0.303 113 V C 1.517 177.699 176.094 0.147 0.000 1.041 113 V CA -0.864 61.507 62.300 0.118 0.000 0.907 113 V CB 2.350 34.228 31.823 0.092 0.000 0.994 113 V HN 0.139 nan 8.190 nan 0.000 0.442 114 I N 1.087 121.755 120.570 0.163 0.000 2.335 114 I HA -0.150 4.020 4.170 -0.001 0.000 0.251 114 I C 1.930 178.151 176.117 0.174 0.000 1.129 114 I CA 1.477 62.904 61.300 0.211 0.000 1.402 114 I CB -0.848 37.286 38.000 0.223 0.000 1.069 114 I HN 0.729 nan 8.210 nan 0.000 0.424 115 D N 1.193 121.664 120.400 0.118 0.000 2.351 115 D HA -0.066 4.574 4.640 -0.001 0.000 0.216 115 D C 1.863 178.212 176.300 0.083 0.000 0.968 115 D CA 0.993 55.045 54.000 0.086 0.000 0.899 115 D CB 0.129 40.965 40.800 0.060 0.000 0.907 115 D HN 0.348 nan 8.370 nan 0.000 0.514 116 A N -0.056 122.823 122.820 0.099 0.000 2.307 116 A HA 0.251 4.570 4.320 -0.001 0.000 0.218 116 A C 0.664 178.305 177.584 0.095 0.000 1.228 116 A CA -0.068 52.020 52.037 0.084 0.000 0.857 116 A CB 0.028 19.079 19.000 0.085 0.000 0.897 116 A HN 0.103 nan 8.150 nan 0.000 0.495 117 L N 0.148 121.452 121.223 0.134 0.000 2.362 117 L HA 0.458 4.798 4.340 -0.001 0.000 0.271 117 L C -0.496 176.467 176.870 0.154 0.000 1.002 117 L CA -0.824 54.116 54.840 0.167 0.000 0.818 117 L CB 1.994 44.214 42.059 0.267 0.000 1.298 117 L HN 0.115 nan 8.230 nan 0.000 0.420 118 L N 4.176 125.472 121.223 0.122 0.000 2.461 118 L HA 0.229 4.568 4.340 -0.001 0.000 0.272 118 L C -1.798 175.125 176.870 0.088 0.000 1.197 118 L CA -1.495 53.391 54.840 0.078 0.000 0.836 118 L CB 0.287 42.380 42.059 0.056 0.000 1.105 118 L HN 0.345 nan 8.230 nan 0.000 0.477 119 P HA 0.192 nan 4.420 nan 0.000 0.270 119 P C -0.318 176.926 177.300 -0.094 0.000 1.223 119 P CA -0.024 62.955 63.100 -0.201 0.000 0.785 119 P CB 1.168 32.750 31.700 -0.197 0.000 0.923 120 G N 0.120 108.800 108.800 -0.200 0.000 2.570 120 G HA2 0.243 4.203 3.960 -0.001 0.000 0.310 120 G HA3 0.243 4.203 3.960 -0.001 0.000 0.310 120 G C -0.143 174.814 174.900 0.095 0.000 1.266 120 G CA -0.329 44.817 45.100 0.077 0.000 0.825 120 G HN 0.491 nan 8.290 nan 0.000 0.483 121 K N -0.771 119.752 120.400 0.205 0.000 2.262 121 K HA 0.263 4.583 4.320 -0.001 0.000 0.200 121 K C 0.723 177.456 176.600 0.222 0.000 1.058 121 K CA 0.027 56.415 56.287 0.169 0.000 0.974 121 K CB 0.411 32.961 32.500 0.084 0.000 0.910 121 K HN 0.296 nan 8.250 nan 0.000 0.484 122 R N 1.357 121.973 120.500 0.193 0.000 2.480 122 R HA 0.300 4.639 4.340 -0.001 0.000 0.306 122 R C -1.786 174.439 176.300 -0.126 0.000 0.958 122 R CA -0.634 55.463 56.100 -0.004 0.000 0.861 122 R CB 1.297 31.581 30.300 -0.026 0.000 1.171 122 R HN 0.066 nan 8.270 nan 0.000 0.445 123 L N 5.296 126.226 121.223 -0.488 0.000 2.305 123 L HA 0.555 4.894 4.340 -0.001 0.000 0.284 123 L C -1.719 174.761 176.870 -0.649 0.000 1.013 123 L CA -0.348 54.061 54.840 -0.718 0.000 0.819 123 L CB 0.881 42.143 42.059 -1.329 0.000 1.227 123 L HN 0.568 nan 8.230 nan 0.000 0.417 124 W N 4.968 125.989 121.300 -0.465 0.000 2.496 124 W HA 0.537 5.197 4.660 -0.000 0.000 0.327 124 W C -0.785 175.550 176.519 -0.306 0.000 1.086 124 W CA -0.290 56.827 57.345 -0.380 0.000 1.222 124 W CB 1.025 30.360 29.460 -0.208 0.000 1.304 124 W HN 0.286 nan 8.180 nan 0.000 0.547 125 F N 3.912 123.743 119.950 -0.199 0.000 2.403 125 F HA 0.457 4.983 4.527 -0.001 0.000 0.355 125 F C -0.150 175.402 175.800 -0.414 0.000 1.119 125 F CA -1.108 56.480 58.000 -0.688 0.000 1.007 125 F CB 0.826 39.255 39.000 -0.951 0.000 1.194 125 F HN -0.162 nan 8.300 nan 0.000 0.443 126 L N 4.631 125.797 121.223 -0.095 0.000 2.294 126 L HA 0.797 5.136 4.340 -0.001 0.000 0.283 126 L C -0.311 176.755 176.870 0.326 0.000 1.015 126 L CA -0.537 54.402 54.840 0.164 0.000 0.831 126 L CB 1.305 43.469 42.059 0.175 0.000 1.217 126 L HN 0.637 nan 8.230 nan 0.000 0.420 127 A N 2.082 125.071 122.820 0.283 0.000 2.556 127 A HA 0.936 5.255 4.320 -0.001 0.000 0.294 127 A C -0.431 177.204 177.584 0.085 0.000 1.091 127 A CA -0.515 51.655 52.037 0.223 0.000 0.704 127 A CB 2.191 21.388 19.000 0.328 0.000 1.300 127 A HN 0.584 nan 8.150 nan 0.000 0.406 128 T N -1.397 113.078 114.554 -0.132 0.000 2.900 128 T HA 0.742 5.091 4.350 -0.001 0.000 0.295 128 T C 0.773 175.532 174.700 0.097 0.000 1.044 128 T CA 0.404 62.446 62.100 -0.097 0.000 0.995 128 T CB 1.099 69.683 68.868 -0.474 0.000 1.072 128 T HN 2.658 nan 8.240 nan 0.000 0.473 129 G N 2.326 111.235 108.800 0.182 0.000 2.634 129 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.309 129 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.309 129 G C 1.129 176.221 174.900 0.320 0.000 1.265 129 G CA 1.578 46.803 45.100 0.210 0.000 0.998 129 G HN 2.077 nan 8.290 nan 0.000 0.551 130 T N -0.913 113.740 114.554 0.164 0.000 3.163 130 T HA 0.287 4.637 4.350 -0.001 0.000 0.260 130 T C 2.298 177.076 174.700 0.130 0.000 1.156 130 T CA 1.381 63.560 62.100 0.132 0.000 1.072 130 T CB -0.273 68.524 68.868 -0.118 0.000 0.937 130 T HN 1.734 nan 8.240 nan 0.000 0.528 131 G N 1.329 110.183 108.800 0.091 0.000 2.586 131 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.215 131 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.215 131 G C 1.234 176.120 174.900 -0.024 0.000 1.128 131 G CA 0.288 45.387 45.100 -0.002 0.000 0.774 131 G HN 0.637 nan 8.290 nan 0.000 0.543 132 I N 0.261 120.821 120.570 -0.017 0.000 3.111 132 I HA 0.111 4.280 4.170 -0.001 0.000 0.272 132 I C 2.785 178.839 176.117 -0.106 0.000 1.268 132 I CA 0.722 61.960 61.300 -0.102 0.000 1.467 132 I CB 0.045 37.722 38.000 -0.538 0.000 1.087 132 I HN 0.207 nan 8.210 nan 0.000 0.467 133 A N 2.785 125.571 122.820 -0.057 0.000 1.884 133 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 133 A C -0.027 177.428 177.584 -0.216 0.000 1.197 133 A CA 2.229 54.227 52.037 -0.064 0.000 0.637 133 A CB -2.208 16.791 19.000 -0.001 0.000 0.827 133 A HN 0.420 nan 8.150 nan 0.000 0.450 134 P HA -0.075 nan 4.420 nan 0.000 0.226 134 P C 0.882 177.813 177.300 -0.615 0.000 1.153 134 P CA 0.859 63.647 63.100 -0.519 0.000 0.777 134 P CB -0.214 31.090 31.700 -0.661 0.000 0.794 135 F N -0.051 119.724 119.950 -0.292 0.000 2.619 135 F HA 0.250 4.776 4.527 -0.001 0.000 0.293 135 F C 2.595 178.244 175.800 -0.251 0.000 1.119 135 F CA 0.190 57.909 58.000 -0.468 0.000 1.445 135 F CB -0.631 38.054 39.000 -0.524 0.000 1.119 135 F HN -0.116 nan 8.300 nan 0.000 0.573 136 A N -0.489 122.284 122.820 -0.078 0.000 1.972 136 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 136 A C 2.284 179.823 177.584 -0.076 0.000 1.169 136 A CA 2.024 54.000 52.037 -0.103 0.000 0.635 136 A CB -0.800 18.150 19.000 -0.084 0.000 0.810 136 A HN 0.328 nan 8.150 nan 0.000 0.446 137 S N -0.626 115.022 115.700 -0.087 0.000 2.356 137 S HA 0.010 4.479 4.470 -0.001 0.000 0.219 137 S C 1.893 176.491 174.600 -0.002 0.000 1.036 137 S CA 1.037 59.200 58.200 -0.061 0.000 0.965 137 S CB -0.436 62.734 63.200 -0.049 0.000 0.864 137 S HN 0.449 nan 8.310 nan 0.000 0.471 138 L N 1.041 122.253 121.223 -0.019 0.000 2.191 138 L HA 0.012 4.351 4.340 -0.001 0.000 0.212 138 L C 2.612 179.614 176.870 0.219 0.000 1.103 138 L CA 1.023 55.903 54.840 0.067 0.000 0.769 138 L CB -0.369 41.656 42.059 -0.057 0.000 0.908 138 L HN 0.404 nan 8.230 nan 0.000 0.438 139 M N -1.088 118.653 119.600 0.236 0.000 2.394 139 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 139 M C 1.518 178.034 176.300 0.360 0.000 1.073 139 M CA 1.392 56.895 55.300 0.337 0.000 1.111 139 M CB -0.054 32.704 32.600 0.263 0.000 1.401 139 M HN 0.136 nan 8.290 nan 0.000 0.448 140 R N -0.044 120.611 120.500 0.258 0.000 2.427 140 R HA 0.086 4.425 4.340 -0.001 0.000 0.262 140 R C -0.139 176.409 176.300 0.413 0.000 0.943 140 R CA -0.082 56.206 56.100 0.313 0.000 1.081 140 R CB 0.214 30.626 30.300 0.186 0.000 1.166 140 R HN 0.032 nan 8.270 nan 0.000 0.534 141 E N 1.297 121.699 120.200 0.338 0.000 2.081 141 E HA 0.182 4.532 4.350 -0.001 0.000 0.281 141 E C -2.009 174.783 176.600 0.320 0.000 0.986 141 E CA -2.762 53.819 56.400 0.303 0.000 0.796 141 E CB 1.392 31.199 29.700 0.178 0.000 1.085 141 E HN -0.180 nan 8.360 nan 0.000 0.398 142 P HA -0.242 nan 4.420 nan 0.000 0.216 142 P C 0.829 178.259 177.300 0.215 0.000 1.154 142 P CA 1.484 64.738 63.100 0.256 0.000 0.865 142 P CB 0.265 32.034 31.700 0.116 0.000 0.789 143 E N -0.475 119.818 120.200 0.156 0.000 2.171 143 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 143 E C 1.887 178.567 176.600 0.134 0.000 0.997 143 E CA 1.283 57.755 56.400 0.120 0.000 0.810 143 E CB -0.538 29.224 29.700 0.104 0.000 0.738 143 E HN 0.118 nan 8.360 nan 0.000 0.467 144 A N 0.015 122.900 122.820 0.108 0.000 1.902 144 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 144 A C 1.613 179.144 177.584 -0.087 0.000 1.181 144 A CA 1.419 53.467 52.037 0.017 0.000 0.623 144 A CB -0.733 18.155 19.000 -0.186 0.000 0.818 144 A HN 0.446 nan 8.150 nan 0.000 0.443 145 Y N 0.540 120.926 120.300 0.143 0.000 2.546 145 Y HA 0.049 4.599 4.550 -0.000 0.000 0.287 145 Y C 2.173 178.111 175.900 0.063 0.000 1.158 145 Y CA 0.975 59.129 58.100 0.091 0.000 1.307 145 Y CB 0.042 38.535 38.460 0.055 0.000 1.036 145 Y HN 0.666 nan 8.280 nan 0.000 0.532 146 E N -0.159 120.134 120.200 0.155 0.000 2.447 146 E HA 0.021 4.370 4.350 -0.001 0.000 0.204 146 E C 1.557 178.149 176.600 -0.014 0.000 0.977 146 E CA 0.173 56.615 56.400 0.070 0.000 0.950 146 E CB -0.011 29.723 29.700 0.056 0.000 0.975 146 E HN 0.276 nan 8.360 nan 0.000 0.496 147 K N 0.033 120.403 120.400 -0.051 0.000 2.353 147 K HA 0.188 4.507 4.320 -0.001 0.000 0.195 147 K C -0.893 175.308 176.600 -0.665 0.000 1.031 147 K CA -0.002 56.100 56.287 -0.309 0.000 1.079 147 K CB 0.471 32.783 32.500 -0.315 0.000 0.857 147 K HN -0.070 nan 8.250 nan 0.000 0.535 148 F N -0.310 119.623 119.950 -0.028 0.000 2.601 148 F HA 0.234 4.761 4.527 -0.001 0.000 0.309 148 F C 0.284 176.062 175.800 -0.037 0.000 1.089 148 F CA -1.068 56.901 58.000 -0.051 0.000 0.940 148 F CB 1.941 40.877 39.000 -0.107 0.000 1.273 148 F HN -0.185 nan 8.300 nan 0.000 0.450 149 D N 0.538 121.026 120.400 0.147 0.000 2.249 149 D HA 0.016 4.656 4.640 -0.001 0.000 0.205 149 D C -0.140 176.197 176.300 0.061 0.000 0.962 149 D CA 1.110 55.160 54.000 0.084 0.000 0.860 149 D CB 0.483 41.311 40.800 0.047 0.000 0.955 149 D HN 0.575 nan 8.370 nan 0.000 0.505 150 E N 0.102 120.309 120.200 0.012 0.000 2.272 150 E HA 0.468 4.818 4.350 -0.001 0.000 0.269 150 E C -1.188 175.258 176.600 -0.257 0.000 0.877 150 E CA -0.602 55.740 56.400 -0.097 0.000 0.755 150 E CB 3.453 33.064 29.700 -0.149 0.000 1.192 150 E HN -0.271 nan 8.360 nan 0.000 0.422 151 V N 4.122 123.862 119.914 -0.289 0.000 2.407 151 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 151 V C -0.548 175.260 176.094 -0.477 0.000 1.018 151 V CA -0.773 61.219 62.300 -0.512 0.000 0.842 151 V CB 1.215 32.733 31.823 -0.508 0.000 0.996 151 V HN 0.569 nan 8.190 nan 0.000 0.426 152 I N 5.682 125.846 120.570 -0.675 0.000 2.330 152 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 152 I C -0.102 175.830 176.117 -0.310 0.000 1.001 152 I CA -0.633 60.332 61.300 -0.557 0.000 1.193 152 I CB 1.431 38.787 38.000 -1.072 0.000 1.345 152 I HN 0.642 nan 8.210 nan 0.000 0.461 153 M N 8.431 128.003 119.600 -0.047 0.000 2.055 153 M HA 0.427 4.907 4.480 -0.001 0.000 0.346 153 M C -0.995 175.439 176.300 0.224 0.000 1.074 153 M CA 0.117 55.506 55.300 0.149 0.000 1.009 153 M CB 0.576 33.356 32.600 0.301 0.000 1.423 153 M HN 0.417 nan 8.290 nan 0.000 0.410 154 M N 4.307 124.033 119.600 0.210 0.000 2.061 154 M HA 0.285 4.765 4.480 -0.001 0.000 0.346 154 M C -0.905 175.568 176.300 0.289 0.000 1.112 154 M CA -0.115 55.349 55.300 0.273 0.000 1.021 154 M CB 0.760 33.527 32.600 0.277 0.000 1.530 154 M HN 0.585 nan 8.290 nan 0.000 0.437 155 H N 2.260 121.408 119.070 0.131 0.000 2.646 155 H HA 0.683 5.238 4.556 -0.001 0.000 0.328 155 H C -1.494 173.855 175.328 0.035 0.000 0.998 155 H CA -0.688 55.423 56.048 0.106 0.000 1.225 155 H CB 1.146 31.004 29.762 0.160 0.000 1.457 155 H HN 0.826 nan 8.280 nan 0.000 0.505 156 A N 4.924 127.781 122.820 0.062 0.000 2.318 156 A HA 0.580 4.899 4.320 -0.001 0.000 0.317 156 A C -0.825 176.646 177.584 -0.188 0.000 1.159 156 A CA -0.422 51.563 52.037 -0.087 0.000 0.799 156 A CB 0.379 19.384 19.000 0.008 0.000 1.194 156 A HN 0.743 nan 8.150 nan 0.000 0.479 157 C N 0.738 119.893 119.300 -0.242 0.000 3.154 157 C HA 0.522 4.981 4.460 -0.001 0.000 0.312 157 C C 1.791 176.700 174.990 -0.134 0.000 1.349 157 C CA -0.715 58.183 59.018 -0.199 0.000 1.518 157 C CB 1.921 29.497 27.740 -0.273 0.000 1.934 157 C HN 1.095 nan 8.230 nan 0.000 0.462 158 R N 0.211 120.657 120.500 -0.091 0.000 2.073 158 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 158 R C 0.933 177.186 176.300 -0.078 0.000 1.120 158 R CA 1.615 57.676 56.100 -0.064 0.000 0.967 158 R CB -0.274 30.002 30.300 -0.040 0.000 0.862 158 R HN 0.917 nan 8.270 nan 0.000 0.436 159 T N -3.644 110.854 114.554 -0.093 0.000 2.927 159 T HA 0.271 4.621 4.350 -0.001 0.000 0.286 159 T C 1.229 175.823 174.700 -0.176 0.000 1.040 159 T CA -0.945 61.096 62.100 -0.099 0.000 1.010 159 T CB 1.962 70.802 68.868 -0.046 0.000 1.177 159 T HN -0.207 nan 8.240 nan 0.000 0.546 160 V N 1.186 120.985 119.914 -0.191 0.000 2.548 160 V HA 0.019 4.139 4.120 -0.001 0.000 0.249 160 V C 3.098 179.106 176.094 -0.144 0.000 1.055 160 V CA 2.046 64.167 62.300 -0.297 0.000 1.065 160 V CB -1.469 30.218 31.823 -0.227 0.000 0.681 160 V HN 1.047 nan 8.190 nan 0.000 0.462 161 A N 0.141 122.938 122.820 -0.038 0.000 1.933 161 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 161 A C 2.067 179.700 177.584 0.081 0.000 1.175 161 A CA 1.642 53.713 52.037 0.056 0.000 0.628 161 A CB -0.427 18.627 19.000 0.089 0.000 0.814 161 A HN 0.644 nan 8.150 nan 0.000 0.444 162 E N -0.290 119.926 120.200 0.028 0.000 2.472 162 E HA -0.035 4.314 4.350 -0.001 0.000 0.200 162 E C 1.222 177.840 176.600 0.029 0.000 1.046 162 E CA 0.496 56.930 56.400 0.057 0.000 0.871 162 E CB -0.196 29.507 29.700 0.005 0.000 0.806 162 E HN 0.642 nan 8.360 nan 0.000 0.533 163 L N 0.203 121.392 121.223 -0.056 0.000 2.554 163 L HA 0.024 4.363 4.340 -0.001 0.000 0.225 163 L C 2.198 179.072 176.870 0.007 0.000 1.104 163 L CA 0.016 54.825 54.840 -0.052 0.000 0.866 163 L CB 0.150 42.110 42.059 -0.164 0.000 1.047 163 L HN -0.021 nan 8.230 nan 0.000 0.468 164 E N 0.731 120.928 120.200 -0.004 0.000 2.049 164 E HA -0.318 4.032 4.350 -0.001 0.000 0.198 164 E C 2.003 178.405 176.600 -0.329 0.000 1.007 164 E CA 1.960 58.344 56.400 -0.027 0.000 0.809 164 E CB -0.394 29.419 29.700 0.188 0.000 0.749 164 E HN 0.421 nan 8.360 nan 0.000 0.450 165 Y N 0.167 119.922 120.300 -0.908 0.000 2.102 165 Y HA -0.223 4.326 4.550 -0.001 0.000 0.280 165 Y C 2.144 177.626 175.900 -0.697 0.000 1.178 165 Y CA 2.534 59.811 58.100 -1.371 0.000 1.146 165 Y CB -0.901 36.569 38.460 -1.650 0.000 0.968 165 Y HN 0.106 nan 8.280 nan 0.000 0.504 166 G N -0.069 108.400 108.800 -0.551 0.000 2.418 166 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 166 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 166 G C 1.828 176.453 174.900 -0.459 0.000 1.158 166 G CA 0.790 45.604 45.100 -0.476 0.000 0.771 166 G HN 0.417 nan 8.290 nan 0.000 0.545 167 R N 0.011 120.358 120.500 -0.255 0.000 2.070 167 R HA -0.088 4.251 4.340 -0.001 0.000 0.233 167 R C 2.741 178.898 176.300 -0.238 0.000 1.137 167 R CA 1.776 57.751 56.100 -0.209 0.000 0.945 167 R CB -0.349 29.990 30.300 0.065 0.000 0.845 167 R HN 0.412 nan 8.270 nan 0.000 0.430 168 Q N 0.393 120.075 119.800 -0.197 0.000 2.096 168 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 168 Q C 2.304 178.187 176.000 -0.195 0.000 0.982 168 Q CA 1.598 57.328 55.803 -0.121 0.000 0.850 168 Q CB -0.150 28.588 28.738 -0.001 0.000 0.901 168 Q HN 0.417 nan 8.270 nan 0.000 0.422 169 L N 0.179 121.183 121.223 -0.366 0.000 1.994 169 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 169 L C 2.245 178.954 176.870 -0.269 0.000 1.071 169 L CA 1.105 55.729 54.840 -0.359 0.000 0.745 169 L CB -0.254 41.451 42.059 -0.590 0.000 0.892 169 L HN 0.048 nan 8.230 nan 0.000 0.431 170 V N 0.126 119.824 119.914 -0.360 0.000 2.332 170 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 170 V C 2.479 178.456 176.094 -0.195 0.000 1.055 170 V CA 2.213 64.319 62.300 -0.325 0.000 1.038 170 V CB -0.672 30.758 31.823 -0.655 0.000 0.651 170 V HN 0.578 nan 8.190 nan 0.000 0.450 171 E N 0.321 120.418 120.200 -0.172 0.000 2.058 171 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 171 E C 2.230 178.798 176.600 -0.053 0.000 0.997 171 E CA 1.458 57.812 56.400 -0.077 0.000 0.801 171 E CB -0.272 29.404 29.700 -0.041 0.000 0.746 171 E HN 0.565 nan 8.360 nan 0.000 0.450 172 A N 0.741 123.527 122.820 -0.057 0.000 2.019 172 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 172 A C 2.139 179.708 177.584 -0.026 0.000 1.164 172 A CA 0.996 53.016 52.037 -0.029 0.000 0.644 172 A CB -0.463 18.524 19.000 -0.021 0.000 0.805 172 A HN 0.315 nan 8.150 nan 0.000 0.449 173 L N -1.262 119.935 121.223 -0.043 0.000 2.131 173 L HA -0.154 4.185 4.340 -0.001 0.000 0.206 173 L C 2.668 179.511 176.870 -0.046 0.000 1.087 173 L CA 1.118 55.937 54.840 -0.035 0.000 0.767 173 L CB -0.416 41.623 42.059 -0.033 0.000 0.917 173 L HN 0.468 nan 8.230 nan 0.000 0.441 174 Q N -0.524 119.250 119.800 -0.043 0.000 2.378 174 Q HA -0.154 4.185 4.340 -0.001 0.000 0.205 174 Q C 1.404 177.389 176.000 -0.026 0.000 0.954 174 Q CA 0.763 56.545 55.803 -0.035 0.000 0.901 174 Q CB 0.245 28.971 28.738 -0.020 0.000 0.981 174 Q HN 0.391 nan 8.270 nan 0.000 0.483 175 E N 0.692 120.880 120.200 -0.021 0.000 2.460 175 E HA -0.016 4.333 4.350 -0.001 0.000 0.200 175 E C -0.506 176.086 176.600 -0.013 0.000 1.011 175 E CA -0.135 56.258 56.400 -0.013 0.000 0.912 175 E CB 0.417 30.114 29.700 -0.005 0.000 0.953 175 E HN 0.166 nan 8.360 nan 0.000 0.494 176 D N 0.522 120.911 120.400 -0.018 0.000 2.581 176 D HA -0.070 4.570 4.640 -0.001 0.000 0.238 176 D C -1.663 174.623 176.300 -0.022 0.000 1.145 176 D CA -0.913 53.077 54.000 -0.017 0.000 0.866 176 D CB 1.056 41.843 40.800 -0.023 0.000 1.151 176 D HN -0.080 nan 8.370 nan 0.000 0.500 177 P HA -0.177 nan 4.420 nan 0.000 0.217 177 P C 0.886 178.170 177.300 -0.027 0.000 1.151 177 P CA 0.920 64.008 63.100 -0.018 0.000 0.849 177 P CB 0.204 31.896 31.700 -0.013 0.000 0.787 178 L N -1.652 119.550 121.223 -0.035 0.000 2.168 178 L HA 0.055 4.394 4.340 -0.001 0.000 0.203 178 L C 2.139 178.975 176.870 -0.058 0.000 1.078 178 L CA 1.474 56.287 54.840 -0.046 0.000 0.780 178 L CB -0.975 41.052 42.059 -0.052 0.000 0.939 178 L HN 0.005 nan 8.230 nan 0.000 0.451 179 I N -4.879 115.651 120.570 -0.067 0.000 4.240 179 I HA 0.408 4.577 4.170 -0.001 0.000 0.331 179 I C 1.796 177.859 176.117 -0.090 0.000 1.381 179 I CA 0.251 61.497 61.300 -0.090 0.000 1.136 179 I CB -0.268 37.661 38.000 -0.118 0.000 1.137 179 I HN 0.047 nan 8.210 nan 0.000 0.411 180 G N 2.483 111.245 108.800 -0.063 0.000 2.501 180 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 180 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 180 G C 1.432 176.299 174.900 -0.055 0.000 1.114 180 G CA 1.320 46.388 45.100 -0.054 0.000 0.757 180 G HN 0.739 nan 8.290 nan 0.000 0.559 181 E N -0.453 119.714 120.200 -0.056 0.000 2.340 181 E HA 0.106 4.455 4.350 -0.001 0.000 0.198 181 E C 2.240 178.803 176.600 -0.063 0.000 0.961 181 E CA -0.168 56.203 56.400 -0.048 0.000 0.905 181 E CB -0.382 29.296 29.700 -0.036 0.000 0.884 181 E HN 0.329 nan 8.360 nan 0.000 0.491 182 L N 1.821 122.993 121.223 -0.085 0.000 2.056 182 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 182 L C 2.211 178.989 176.870 -0.153 0.000 1.078 182 L CA 1.239 56.017 54.840 -0.104 0.000 0.749 182 L CB -0.374 41.614 42.059 -0.118 0.000 0.901 182 L HN -0.044 nan 8.230 nan 0.000 0.433 183 V N -0.327 119.464 119.914 -0.206 0.000 2.244 183 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 183 V C 1.335 177.356 176.094 -0.122 0.000 1.042 183 V CA 1.099 63.227 62.300 -0.287 0.000 1.006 183 V CB -0.729 30.923 31.823 -0.286 0.000 0.641 183 V HN 0.450 nan 8.190 nan 0.000 0.446 184 E N 0.229 120.384 120.200 -0.074 0.000 2.568 184 E HA 0.036 4.385 4.350 -0.001 0.000 0.262 184 E C 1.163 177.751 176.600 -0.020 0.000 0.961 184 E CA 1.098 57.482 56.400 -0.027 0.000 0.945 184 E CB 0.472 30.160 29.700 -0.021 0.000 0.924 184 E HN 0.545 nan 8.360 nan 0.000 0.467 185 G N 5.117 113.917 108.800 -0.000 0.000 2.336 185 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.233 185 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.233 185 G C 1.189 176.093 174.900 0.007 0.000 1.053 185 G CA 0.599 45.699 45.100 0.000 0.000 0.625 185 G HN 0.570 nan 8.290 nan 0.000 0.511 186 K N -0.605 119.807 120.400 0.020 0.000 2.335 186 K HA 0.452 4.771 4.320 -0.001 0.000 0.195 186 K C 0.672 177.339 176.600 0.111 0.000 1.058 186 K CA 0.024 56.354 56.287 0.072 0.000 0.988 186 K CB 0.268 32.839 32.500 0.118 0.000 0.880 186 K HN 0.286 nan 8.250 nan 0.000 0.513 187 L N 2.322 123.609 121.223 0.106 0.000 2.305 187 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 187 L C -1.414 175.492 176.870 0.060 0.000 1.013 187 L CA -0.383 54.529 54.840 0.120 0.000 0.819 187 L CB 1.169 43.344 42.059 0.193 0.000 1.227 187 L HN -0.010 nan 8.230 nan 0.000 0.417 188 K N 5.677 126.085 120.400 0.013 0.000 2.339 188 K HA 0.250 4.570 4.320 -0.001 0.000 0.264 188 K C -1.364 175.320 176.600 0.140 0.000 0.986 188 K CA -0.671 55.642 56.287 0.042 0.000 0.866 188 K CB 2.001 34.465 32.500 -0.059 0.000 1.103 188 K HN 0.338 nan 8.250 nan 0.000 0.441 189 Y N 2.831 123.174 120.300 0.072 0.000 2.341 189 Y HA 0.153 4.703 4.550 -0.001 0.000 0.340 189 Y C -1.241 174.787 175.900 0.212 0.000 0.997 189 Y CA -1.127 57.044 58.100 0.119 0.000 1.149 189 Y CB 0.432 38.953 38.460 0.102 0.000 1.171 189 Y HN 0.508 nan 8.280 nan 0.000 0.494 190 Y N 9.702 129.887 120.300 -0.192 0.000 2.837 190 Y HA 0.463 5.012 4.550 -0.001 0.000 0.356 190 Y C -2.672 173.069 175.900 -0.266 0.000 1.035 190 Y CA -2.951 55.027 58.100 -0.204 0.000 1.165 190 Y CB 0.638 39.045 38.460 -0.089 0.000 1.147 190 Y HN 0.463 nan 8.280 nan 0.000 0.628 191 P HA 0.311 nan 4.420 nan 0.000 0.284 191 P C -0.762 176.380 177.300 -0.263 0.000 1.253 191 P CA -0.050 62.814 63.100 -0.393 0.000 0.800 191 P CB 2.106 33.531 31.700 -0.458 0.000 0.961 192 T N -1.511 112.933 114.554 -0.184 0.000 2.883 192 T HA 0.682 5.031 4.350 -0.001 0.000 0.301 192 T C -0.298 174.323 174.700 -0.133 0.000 1.158 192 T CA -0.632 61.402 62.100 -0.110 0.000 1.007 192 T CB 1.361 70.165 68.868 -0.106 0.000 1.186 192 T HN 0.514 nan 8.240 nan 0.000 0.499 193 T N -1.605 112.904 114.554 -0.075 0.000 2.942 193 T HA 0.671 5.021 4.350 -0.001 0.000 0.289 193 T C 0.907 175.585 174.700 -0.037 0.000 1.044 193 T CA -0.164 61.869 62.100 -0.111 0.000 1.023 193 T CB 1.568 70.351 68.868 -0.142 0.000 1.123 193 T HN 0.987 nan 8.240 nan 0.000 0.512 194 T N -2.137 112.395 114.554 -0.036 0.000 3.004 194 T HA 0.368 4.717 4.350 -0.001 0.000 0.266 194 T C 1.306 176.005 174.700 -0.002 0.000 0.986 194 T CA -0.471 61.624 62.100 -0.008 0.000 0.902 194 T CB 0.322 69.188 68.868 -0.003 0.000 1.118 194 T HN 0.434 nan 8.240 nan 0.000 0.522 195 R N 1.182 121.676 120.500 -0.011 0.000 2.207 195 R HA 0.452 4.791 4.340 -0.001 0.000 0.184 195 R C 0.617 176.920 176.300 0.006 0.000 1.280 195 R CA 0.066 56.165 56.100 -0.002 0.000 1.166 195 R CB -0.352 29.942 30.300 -0.010 0.000 1.116 195 R HN 0.443 nan 8.270 nan 0.000 0.494 196 E N 1.385 121.583 120.200 -0.002 0.000 2.383 196 E HA 0.010 4.359 4.350 -0.001 0.000 0.264 196 E C -0.756 175.876 176.600 0.053 0.000 1.050 196 E CA -0.161 56.248 56.400 0.015 0.000 0.896 196 E CB 0.720 30.418 29.700 -0.004 0.000 0.982 196 E HN -0.028 nan 8.360 nan 0.000 0.424 197 E N 1.975 122.220 120.200 0.075 0.000 2.414 197 E HA 0.179 4.528 4.350 -0.001 0.000 0.263 197 E C -1.433 175.303 176.600 0.226 0.000 1.000 197 E CA 0.534 57.000 56.400 0.110 0.000 0.914 197 E CB 0.268 30.017 29.700 0.081 0.000 0.948 197 E HN 0.319 nan 8.360 nan 0.000 0.444 198 F N 2.785 122.725 119.950 -0.017 0.000 2.708 198 F HA 0.111 4.637 4.527 -0.001 0.000 0.309 198 F C 0.643 176.407 175.800 -0.060 0.000 1.120 198 F CA -0.730 57.257 58.000 -0.022 0.000 0.978 198 F CB 0.755 39.711 39.000 -0.075 0.000 1.283 198 F HN 0.698 nan 8.300 nan 0.000 0.439 199 H N 1.504 120.150 119.070 -0.707 0.000 2.492 199 H HA -0.036 4.520 4.556 -0.001 0.000 0.296 199 H C -0.662 174.408 175.328 -0.430 0.000 1.095 199 H CA 1.664 57.359 56.048 -0.588 0.000 1.281 199 H CB -0.358 28.944 29.762 -0.767 0.000 1.374 199 H HN 0.366 nan 8.280 nan 0.000 0.545 200 H N -0.013 118.543 119.070 -0.857 0.000 2.840 200 H HA 0.516 5.071 4.556 -0.001 0.000 0.340 200 H C -0.135 175.060 175.328 -0.221 0.000 1.004 200 H CA -0.697 55.035 56.048 -0.526 0.000 1.288 200 H CB 1.341 30.621 29.762 -0.804 0.000 1.607 200 H HN 0.186 nan 8.280 nan 0.000 0.522 201 M N 0.525 120.130 119.600 0.008 0.000 2.788 201 M HA 0.650 5.129 4.480 -0.001 0.000 0.291 201 M C 0.051 176.358 176.300 0.012 0.000 1.213 201 M CA -0.636 54.678 55.300 0.022 0.000 0.768 201 M CB 2.642 35.266 32.600 0.040 0.000 1.766 201 M HN 0.775 nan 8.290 nan 0.000 0.460 202 G N 1.064 109.876 108.800 0.020 0.000 2.712 202 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 202 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 202 G C -1.177 173.750 174.900 0.045 0.000 1.181 202 G CA -1.018 44.100 45.100 0.031 0.000 0.762 202 G HN 0.716 nan 8.290 nan 0.000 0.641 203 R N 0.952 121.484 120.500 0.055 0.000 2.738 203 R HA 0.284 4.623 4.340 -0.001 0.000 0.268 203 R C 1.782 178.146 176.300 0.106 0.000 1.062 203 R CA -0.605 55.549 56.100 0.089 0.000 1.158 203 R CB 0.378 30.735 30.300 0.096 0.000 1.046 203 R HN 0.443 nan 8.270 nan 0.000 0.493 204 I N 1.504 122.181 120.570 0.178 0.000 2.163 204 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 204 I C 2.566 178.705 176.117 0.035 0.000 1.085 204 I CA 2.128 63.521 61.300 0.155 0.000 1.347 204 I CB -1.636 36.545 38.000 0.301 0.000 1.044 204 I HN 0.810 nan 8.210 nan 0.000 0.408 205 T N -0.505 114.067 114.554 0.030 0.000 2.635 205 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 205 T C 1.586 176.269 174.700 -0.029 0.000 1.040 205 T CA 1.744 63.816 62.100 -0.046 0.000 1.156 205 T CB -0.652 68.185 68.868 -0.052 0.000 0.863 205 T HN 0.206 nan 8.240 nan 0.000 0.430 206 D N 1.771 122.172 120.400 0.000 0.000 2.117 206 D HA -0.071 4.568 4.640 -0.001 0.000 0.197 206 D C 2.165 178.451 176.300 -0.023 0.000 0.987 206 D CA 0.975 54.974 54.000 -0.002 0.000 0.829 206 D CB -0.565 40.243 40.800 0.013 0.000 0.961 206 D HN 0.380 nan 8.370 nan 0.000 0.460 207 N N 0.224 118.904 118.700 -0.033 0.000 2.396 207 N HA -0.027 4.712 4.740 -0.001 0.000 0.180 207 N C 1.916 177.286 175.510 -0.233 0.000 1.028 207 N CA 0.195 53.194 53.050 -0.085 0.000 0.893 207 N CB 0.053 38.532 38.487 -0.015 0.000 0.967 207 N HN 0.278 nan 8.380 nan 0.000 0.440 208 L N 0.084 121.171 121.223 -0.226 0.000 2.168 208 L HA 0.084 4.423 4.340 -0.001 0.000 0.203 208 L C 2.318 179.168 176.870 -0.034 0.000 1.078 208 L CA 0.514 55.142 54.840 -0.354 0.000 0.780 208 L CB -0.313 41.565 42.059 -0.301 0.000 0.939 208 L HN 0.049 nan 8.230 nan 0.000 0.451 209 A N 0.302 123.148 122.820 0.044 0.000 1.858 209 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 209 A C 2.460 180.111 177.584 0.112 0.000 1.190 209 A CA 2.094 54.200 52.037 0.115 0.000 0.617 209 A CB -0.785 18.235 19.000 0.033 0.000 0.827 209 A HN 0.495 nan 8.150 nan 0.000 0.443 210 S N -1.745 113.983 115.700 0.047 0.000 2.481 210 S HA 0.290 4.760 4.470 -0.001 0.000 0.231 210 S C 1.575 176.224 174.600 0.081 0.000 0.996 210 S CA 1.322 59.551 58.200 0.048 0.000 0.942 210 S CB -0.472 62.738 63.200 0.017 0.000 0.768 210 S HN 2.047 nan 8.310 nan 0.000 0.520 211 G N 1.564 110.405 108.800 0.068 0.000 2.179 211 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 211 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 211 G C 0.695 175.586 174.900 -0.015 0.000 0.977 211 G CA 0.611 45.803 45.100 0.153 0.000 0.641 211 G HN 0.601 nan 8.290 nan 0.000 0.533 212 K N 0.070 120.419 120.400 -0.086 0.000 2.063 212 K HA 0.021 4.340 4.320 -0.001 0.000 0.208 212 K C 2.512 179.009 176.600 -0.172 0.000 1.048 212 K CA 2.050 58.291 56.287 -0.077 0.000 0.928 212 K CB -0.273 32.201 32.500 -0.044 0.000 0.713 212 K HN 0.555 nan 8.250 nan 0.000 0.442 213 V N 0.690 120.373 119.914 -0.386 0.000 2.407 213 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 213 V C 1.752 177.596 176.094 -0.417 0.000 1.055 213 V CA 1.656 63.579 62.300 -0.628 0.000 1.049 213 V CB -0.498 30.810 31.823 -0.858 0.000 0.662 213 V HN 0.294 nan 8.190 nan 0.000 0.455 214 F N 0.938 120.828 119.950 -0.099 0.000 2.171 214 F HA -0.079 4.447 4.527 -0.001 0.000 0.300 214 F C 2.456 178.231 175.800 -0.042 0.000 1.090 214 F CA 1.760 59.739 58.000 -0.034 0.000 1.293 214 F CB -0.923 38.068 39.000 -0.016 0.000 1.013 214 F HN 0.311 nan 8.300 nan 0.000 0.486 215 E N 0.627 120.896 120.200 0.115 0.000 2.015 215 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 215 E C 1.644 178.266 176.600 0.037 0.000 0.991 215 E CA 1.616 58.059 56.400 0.073 0.000 0.802 215 E CB -0.165 29.569 29.700 0.057 0.000 0.759 215 E HN 0.250 nan 8.360 nan 0.000 0.447 216 D N 0.562 120.958 120.400 -0.006 0.000 2.182 216 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 216 D C 1.939 178.271 176.300 0.052 0.000 0.986 216 D CA 0.896 54.914 54.000 0.029 0.000 0.847 216 D CB -0.030 40.773 40.800 0.005 0.000 0.942 216 D HN 0.310 nan 8.370 nan 0.000 0.467 217 L N -0.570 120.648 121.223 -0.009 0.000 2.592 217 L HA 0.205 4.544 4.340 -0.001 0.000 0.227 217 L C 1.084 177.966 176.870 0.020 0.000 1.127 217 L CA 0.107 54.947 54.840 0.000 0.000 0.884 217 L CB -0.023 41.984 42.059 -0.086 0.000 1.065 217 L HN -0.002 nan 8.230 nan 0.000 0.457 218 G N 2.455 111.279 108.800 0.039 0.000 2.333 218 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.296 218 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.296 218 G C -0.034 174.890 174.900 0.038 0.000 1.059 218 G CA 0.728 45.853 45.100 0.042 0.000 1.050 218 G HN 0.509 nan 8.290 nan 0.000 0.508 219 I N -3.179 117.431 120.570 0.067 0.000 3.042 219 I HA 0.918 5.088 4.170 -0.001 0.000 0.310 219 I C 0.392 176.545 176.117 0.060 0.000 1.117 219 I CA -1.292 60.044 61.300 0.060 0.000 1.003 219 I CB 1.981 40.019 38.000 0.063 0.000 1.228 219 I HN 0.498 nan 8.210 nan 0.000 0.443 220 A N 3.600 126.420 122.820 -0.000 0.000 2.366 220 A HA 0.629 4.948 4.320 -0.001 0.000 0.249 220 A C -2.308 175.115 177.584 -0.269 0.000 1.084 220 A CA -0.977 51.011 52.037 -0.081 0.000 0.794 220 A CB -0.867 18.096 19.000 -0.062 0.000 1.034 220 A HN 0.675 nan 8.150 nan 0.000 0.491 221 P HA 0.040 nan 4.420 nan 0.000 0.273 221 P C 0.025 176.848 177.300 -0.795 0.000 1.252 221 P CA -0.025 62.471 63.100 -1.006 0.000 0.809 221 P CB 0.285 31.700 31.700 -0.474 0.000 1.017 222 M N 1.714 120.717 119.600 -0.996 0.000 2.216 222 M HA 0.246 4.725 4.480 -0.001 0.000 0.356 222 M C -0.559 175.632 176.300 -0.182 0.000 1.205 222 M CA 0.102 55.091 55.300 -0.518 0.000 1.122 222 M CB -0.118 31.995 32.600 -0.812 0.000 1.571 222 M HN 0.397 nan 8.290 nan 0.000 0.464 223 N N 3.232 121.894 118.700 -0.064 0.000 2.406 223 N HA 0.457 5.197 4.740 -0.001 0.000 0.283 223 N C -2.850 172.682 175.510 0.037 0.000 1.074 223 N CA -1.456 51.600 53.050 0.010 0.000 0.916 223 N CB 1.700 40.187 38.487 -0.000 0.000 1.639 223 N HN 0.197 nan 8.380 nan 0.000 0.485 224 P HA -0.256 nan 4.420 nan 0.000 0.218 224 P C 0.891 178.225 177.300 0.057 0.000 1.150 224 P CA 1.293 64.428 63.100 0.058 0.000 0.841 224 P CB 0.298 32.026 31.700 0.047 0.000 0.784 225 E N -0.889 119.338 120.200 0.045 0.000 2.072 225 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 225 E C 1.850 178.486 176.600 0.060 0.000 0.985 225 E CA 1.990 58.416 56.400 0.042 0.000 0.801 225 E CB -0.771 28.945 29.700 0.027 0.000 0.750 225 E HN 0.321 nan 8.360 nan 0.000 0.452 226 T N -2.861 111.736 114.554 0.071 0.000 2.969 226 T HA 0.141 4.490 4.350 -0.001 0.000 0.250 226 T C 0.222 175.016 174.700 0.156 0.000 1.021 226 T CA -0.333 61.826 62.100 0.098 0.000 1.003 226 T CB 0.111 69.024 68.868 0.075 0.000 1.040 226 T HN -0.149 nan 8.240 nan 0.000 0.492 227 D N 2.163 122.656 120.400 0.155 0.000 2.177 227 D HA 0.472 5.112 4.640 -0.001 0.000 0.247 227 D C -0.213 176.200 176.300 0.189 0.000 1.063 227 D CA -0.372 53.756 54.000 0.214 0.000 0.867 227 D CB 1.400 42.312 40.800 0.186 0.000 1.168 227 D HN 0.159 nan 8.370 nan 0.000 0.445 228 R N 0.574 121.198 120.500 0.207 0.000 2.744 228 R HA 0.820 5.160 4.340 -0.001 0.000 0.279 228 R C -0.901 175.481 176.300 0.137 0.000 0.977 228 R CA -0.974 55.217 56.100 0.152 0.000 0.906 228 R CB 2.187 32.565 30.300 0.131 0.000 1.197 228 R HN 0.492 nan 8.270 nan 0.000 0.463 229 A N 2.454 125.374 122.820 0.167 0.000 2.539 229 A HA 0.828 5.147 4.320 -0.001 0.000 0.296 229 A C -1.006 176.713 177.584 0.226 0.000 1.073 229 A CA -0.731 51.404 52.037 0.164 0.000 0.700 229 A CB 1.868 20.898 19.000 0.051 0.000 1.296 229 A HN 0.592 nan 8.150 nan 0.000 0.405 230 M N 1.753 121.495 119.600 0.237 0.000 2.326 230 M HA 0.493 4.973 4.480 -0.001 0.000 0.306 230 M C -1.363 175.111 176.300 0.291 0.000 1.054 230 M CA -0.694 54.800 55.300 0.324 0.000 0.922 230 M CB 2.170 35.064 32.600 0.490 0.000 1.632 230 M HN 0.384 nan 8.290 nan 0.000 0.436 231 V N 1.626 121.721 119.914 0.302 0.000 2.540 231 V HA 0.546 4.666 4.120 -0.001 0.000 0.302 231 V C -0.986 175.331 176.094 0.372 0.000 1.035 231 V CA -0.693 61.780 62.300 0.288 0.000 0.873 231 V CB 1.937 33.792 31.823 0.053 0.000 0.992 231 V HN 1.019 nan 8.190 nan 0.000 0.428 232 C N 4.171 123.759 119.300 0.479 0.000 2.679 232 C HA 0.899 5.358 4.460 -0.001 0.000 0.354 232 C C 0.412 175.490 174.990 0.147 0.000 1.067 232 C CA 0.547 59.721 59.018 0.260 0.000 1.317 232 C CB -0.187 27.617 27.740 0.106 0.000 1.843 232 C HN 1.259 nan 8.230 nan 0.000 0.459 233 G N 3.015 111.851 108.800 0.061 0.000 2.578 233 G HA2 0.630 4.589 3.960 -0.001 0.000 0.302 233 G HA3 0.630 4.589 3.960 -0.001 0.000 0.302 233 G C -0.388 174.301 174.900 -0.351 0.000 1.243 233 G CA 0.288 45.257 45.100 -0.220 0.000 0.843 233 G HN 1.291 nan 8.290 nan 0.000 0.486 234 S N -0.668 114.779 115.700 -0.421 0.000 2.596 234 S HA 0.246 4.715 4.470 -0.001 0.000 0.260 234 S C 1.555 176.053 174.600 -0.171 0.000 1.336 234 S CA 0.264 58.128 58.200 -0.560 0.000 0.993 234 S CB 1.079 64.179 63.200 -0.166 0.000 0.923 234 S HN 1.307 nan 8.310 nan 0.000 0.567 235 L N 1.484 122.612 121.223 -0.158 0.000 2.042 235 L HA 0.031 4.370 4.340 -0.001 0.000 0.210 235 L C 2.591 179.459 176.870 -0.003 0.000 1.076 235 L CA 2.429 57.233 54.840 -0.060 0.000 0.749 235 L CB -1.676 40.358 42.059 -0.042 0.000 0.893 235 L HN 0.927 nan 8.230 nan 0.000 0.432 236 A N -0.905 121.932 122.820 0.028 0.000 1.902 236 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 236 A C 2.269 179.892 177.584 0.065 0.000 1.181 236 A CA 1.839 53.903 52.037 0.044 0.000 0.623 236 A CB -1.195 17.845 19.000 0.065 0.000 0.818 236 A HN 0.586 nan 8.150 nan 0.000 0.443 237 F N 1.631 121.551 119.950 -0.049 0.000 2.075 237 F HA -0.226 4.300 4.527 -0.001 0.000 0.297 237 F C 1.966 177.731 175.800 -0.059 0.000 1.113 237 F CA 2.176 60.150 58.000 -0.044 0.000 1.218 237 F CB -0.482 38.492 39.000 -0.042 0.000 0.984 237 F HN 0.216 nan 8.300 nan 0.000 0.472 238 N N 0.688 119.355 118.700 -0.055 0.000 2.061 238 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 238 N C 2.056 177.434 175.510 -0.220 0.000 1.030 238 N CA 1.927 54.872 53.050 -0.175 0.000 0.856 238 N CB -0.973 37.498 38.487 -0.026 0.000 1.023 238 N HN 0.291 nan 8.380 nan 0.000 0.424 239 V N 1.607 121.444 119.914 -0.128 0.000 2.261 239 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 239 V C 1.594 177.598 176.094 -0.150 0.000 1.047 239 V CA 1.798 64.035 62.300 -0.105 0.000 1.015 239 V CB -0.506 31.286 31.823 -0.050 0.000 0.642 239 V HN 0.245 nan 8.190 nan 0.000 0.446 240 D N -0.195 120.106 120.400 -0.165 0.000 2.144 240 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 240 D C 2.106 178.250 176.300 -0.261 0.000 0.984 240 D CA 1.155 55.054 54.000 -0.169 0.000 0.834 240 D CB -0.274 40.452 40.800 -0.123 0.000 0.955 240 D HN 0.333 nan 8.370 nan 0.000 0.465 241 V N 0.861 120.513 119.914 -0.438 0.000 2.453 241 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 241 V C 2.497 178.334 176.094 -0.430 0.000 1.048 241 V CA 1.098 63.094 62.300 -0.507 0.000 1.049 241 V CB -0.336 31.006 31.823 -0.802 0.000 0.672 241 V HN 0.196 nan 8.190 nan 0.000 0.457 242 M N -0.710 118.645 119.600 -0.407 0.000 2.108 242 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 242 M C 2.343 178.497 176.300 -0.243 0.000 1.066 242 M CA 1.790 56.830 55.300 -0.433 0.000 1.107 242 M CB -0.437 32.034 32.600 -0.214 0.000 1.356 242 M HN 0.132 nan 8.290 nan 0.000 0.406 243 K N 0.210 120.516 120.400 -0.156 0.000 2.063 243 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 243 K C 1.738 178.287 176.600 -0.086 0.000 1.048 243 K CA 1.120 57.354 56.287 -0.089 0.000 0.928 243 K CB -0.789 31.665 32.500 -0.077 0.000 0.713 243 K HN 0.160 nan 8.250 nan 0.000 0.442 244 V N 0.883 120.729 119.914 -0.114 0.000 2.358 244 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 244 V C 2.161 178.275 176.094 0.032 0.000 1.047 244 V CA 1.448 63.721 62.300 -0.045 0.000 1.035 244 V CB -0.398 31.386 31.823 -0.064 0.000 0.658 244 V HN 0.225 nan 8.190 nan 0.000 0.452 245 L N -0.270 120.885 121.223 -0.112 0.000 2.046 245 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 245 L C 2.544 179.465 176.870 0.085 0.000 1.077 245 L CA 1.713 56.498 54.840 -0.092 0.000 0.747 245 L CB -0.662 41.132 42.059 -0.440 0.000 0.896 245 L HN 0.390 nan 8.230 nan 0.000 0.432 246 E N -0.182 120.063 120.200 0.076 0.000 2.268 246 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 246 E C 2.119 178.747 176.600 0.047 0.000 0.995 246 E CA 1.257 57.735 56.400 0.131 0.000 0.836 246 E CB -0.029 29.747 29.700 0.126 0.000 0.763 246 E HN 0.468 nan 8.360 nan 0.000 0.491 247 S N -0.541 115.152 115.700 -0.011 0.000 2.562 247 S HA -0.055 4.415 4.470 -0.001 0.000 0.221 247 S C 1.266 175.721 174.600 -0.242 0.000 0.975 247 S CA 0.241 58.364 58.200 -0.129 0.000 0.918 247 S CB -0.085 63.000 63.200 -0.191 0.000 0.772 247 S HN 0.289 nan 8.310 nan 0.000 0.531 248 Y N 0.770 121.050 120.300 -0.034 0.000 2.467 248 Y HA 0.432 4.981 4.550 -0.001 0.000 0.250 248 Y C 1.909 177.791 175.900 -0.031 0.000 1.155 248 Y CA 0.121 58.192 58.100 -0.047 0.000 1.249 248 Y CB 0.933 39.347 38.460 -0.076 0.000 1.146 248 Y HN 0.445 nan 8.280 nan 0.000 0.524 249 G N -0.224 108.639 108.800 0.106 0.000 2.231 249 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.206 249 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.206 249 G C -0.174 174.783 174.900 0.095 0.000 0.996 249 G CA -0.402 44.744 45.100 0.077 0.000 0.645 249 G HN 0.040 nan 8.290 nan 0.000 0.498 250 L N 1.122 122.436 121.223 0.151 0.000 2.436 250 L HA 0.723 5.062 4.340 -0.001 0.000 0.265 250 L C 1.064 178.050 176.870 0.193 0.000 1.168 250 L CA 0.230 55.183 54.840 0.188 0.000 0.815 250 L CB 0.614 42.851 42.059 0.296 0.000 1.109 250 L HN 0.291 nan 8.230 nan 0.000 0.462 251 R N 0.255 120.724 120.500 -0.052 0.000 2.837 251 R HA 0.426 4.765 4.340 -0.001 0.000 0.271 251 R C -0.966 174.715 176.300 -1.032 0.000 0.993 251 R CA -1.010 54.894 56.100 -0.327 0.000 0.931 251 R CB 1.704 31.901 30.300 -0.172 0.000 1.206 251 R HN 0.566 nan 8.270 nan 0.000 0.474 252 E N 0.434 119.921 120.200 -1.187 0.000 2.360 252 E HA 0.287 4.637 4.350 -0.001 0.000 0.269 252 E C -0.454 175.860 176.600 -0.477 0.000 1.022 252 E CA -0.135 55.576 56.400 -1.148 0.000 0.887 252 E CB 0.861 30.270 29.700 -0.484 0.000 0.990 252 E HN 0.688 nan 8.360 nan 0.000 0.426 253 G N 1.829 110.436 108.800 -0.321 0.000 3.013 253 G HA2 0.803 4.762 3.960 -0.001 0.000 0.278 253 G HA3 0.803 4.762 3.960 -0.001 0.000 0.278 253 G C -1.341 173.528 174.900 -0.052 0.000 1.353 253 G CA -0.214 44.803 45.100 -0.138 0.000 1.043 253 G HN 0.749 nan 8.290 nan 0.000 0.523 254 A N -1.214 121.597 122.820 -0.016 0.000 2.557 254 A HA 0.617 4.936 4.320 -0.001 0.000 0.292 254 A C 0.502 178.100 177.584 0.022 0.000 1.139 254 A CA -0.205 51.840 52.037 0.013 0.000 0.665 254 A CB 0.814 19.820 19.000 0.008 0.000 1.285 254 A HN 0.607 nan 8.150 nan 0.000 0.433 255 N N -0.084 118.634 118.700 0.030 0.000 2.381 255 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 255 N C 1.671 177.193 175.510 0.021 0.000 1.025 255 N CA 2.366 55.434 53.050 0.031 0.000 0.888 255 N CB 0.067 38.574 38.487 0.032 0.000 0.965 255 N HN 0.637 nan 8.380 nan 0.000 0.438 256 S N -1.529 114.180 115.700 0.014 0.000 2.421 256 S HA 0.014 4.483 4.470 -0.001 0.000 0.224 256 S C 0.774 175.377 174.600 0.004 0.000 1.035 256 S CA 0.251 58.457 58.200 0.009 0.000 0.953 256 S CB 0.074 63.278 63.200 0.007 0.000 0.810 256 S HN 0.276 nan 8.310 nan 0.000 0.497 257 E N 2.217 122.417 120.200 0.000 0.000 3.108 257 E HA 0.457 4.807 4.350 -0.001 0.000 0.228 257 E C -3.143 173.450 176.600 -0.012 0.000 1.176 257 E CA -2.594 53.802 56.400 -0.008 0.000 0.881 257 E CB 0.903 30.594 29.700 -0.015 0.000 1.354 257 E HN 0.152 nan 8.360 nan 0.000 0.400 258 P HA 0.019 nan 4.420 nan 0.000 0.264 258 P C -0.325 176.969 177.300 -0.010 0.000 1.183 258 P CA 0.114 63.219 63.100 0.008 0.000 0.763 258 P CB 0.719 32.434 31.700 0.025 0.000 0.807 259 R N 2.531 123.017 120.500 -0.023 0.000 3.405 259 R HA 0.273 4.612 4.340 -0.001 0.000 0.194 259 R C 0.986 177.276 176.300 -0.017 0.000 1.259 259 R CA -0.369 55.699 56.100 -0.053 0.000 0.805 259 R CB -0.335 29.876 30.300 -0.148 0.000 1.390 259 R HN 0.218 nan 8.270 nan 0.000 0.447 260 E N 0.271 120.433 120.200 -0.064 0.000 2.276 260 E HA 0.138 4.488 4.350 -0.001 0.000 0.193 260 E C -0.209 176.474 176.600 0.139 0.000 0.983 260 E CA 0.656 57.083 56.400 0.045 0.000 0.861 260 E CB 0.171 29.914 29.700 0.071 0.000 0.817 260 E HN 0.276 nan 8.360 nan 0.000 0.485 261 F N -1.108 118.874 119.950 0.053 0.000 2.626 261 F HA 0.684 5.211 4.527 -0.001 0.000 0.311 261 F C -1.068 174.770 175.800 0.064 0.000 1.088 261 F CA -2.121 55.912 58.000 0.054 0.000 0.949 261 F CB 0.956 39.969 39.000 0.022 0.000 1.322 261 F HN -0.240 nan 8.300 nan 0.000 0.461 262 V N 0.518 120.707 119.914 0.459 0.000 2.971 262 V HA 0.946 5.066 4.120 -0.001 0.000 0.309 262 V C -1.013 175.270 176.094 0.314 0.000 1.130 262 V CA -0.586 61.909 62.300 0.325 0.000 0.964 262 V CB 0.801 32.746 31.823 0.204 0.000 1.029 262 V HN 1.699 nan 8.190 nan 0.000 0.427 263 V N -0.161 119.897 119.914 0.241 0.000 3.040 263 V HA 0.949 5.069 4.120 -0.001 0.000 0.312 263 V C -0.875 175.289 176.094 0.117 0.000 1.115 263 V CA -0.433 61.969 62.300 0.170 0.000 0.998 263 V CB 1.965 33.860 31.823 0.120 0.000 1.042 263 V HN 1.349 nan 8.190 nan 0.000 0.433 264 E N 1.064 121.311 120.200 0.079 0.000 2.335 264 E HA 0.385 4.734 4.350 -0.001 0.000 0.280 264 E C -1.290 175.279 176.600 -0.051 0.000 0.918 264 E CA -0.854 55.555 56.400 0.015 0.000 0.765 264 E CB 2.389 32.093 29.700 0.007 0.000 1.218 264 E HN 0.825 nan 8.360 nan 0.000 0.425 265 K N 1.851 122.185 120.400 -0.110 0.000 2.412 265 K HA 0.165 4.485 4.320 -0.001 0.000 0.281 265 K C 0.574 177.006 176.600 -0.280 0.000 1.027 265 K CA 0.532 56.698 56.287 -0.200 0.000 0.989 265 K CB 0.988 33.371 32.500 -0.193 0.000 0.935 265 K HN 0.576 nan 8.250 nan 0.000 0.475 266 A N 4.661 127.248 122.820 -0.389 0.000 2.016 266 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 266 A C 0.202 177.650 177.584 -0.226 0.000 1.162 266 A CA 0.972 52.815 52.037 -0.323 0.000 0.662 266 A CB -0.359 18.460 19.000 -0.301 0.000 0.812 266 A HN 0.695 nan 8.150 nan 0.000 0.450 267 F N -5.183 114.674 119.950 -0.154 0.000 2.807 267 F HA 0.593 5.119 4.527 -0.001 0.000 0.316 267 F C -1.182 174.552 175.800 -0.109 0.000 1.162 267 F CA -1.755 56.147 58.000 -0.163 0.000 0.910 267 F CB 0.697 39.605 39.000 -0.153 0.000 1.314 267 F HN -0.226 nan 8.300 nan 0.000 0.454 268 V N 1.846 121.878 119.914 0.198 0.000 2.481 268 V HA 0.833 4.952 4.120 -0.001 0.000 0.286 268 V C 0.590 176.817 176.094 0.222 0.000 1.042 268 V CA 0.438 62.809 62.300 0.118 0.000 0.928 268 V CB 0.370 32.219 31.823 0.044 0.000 0.986 268 V HN 1.679 nan 8.190 nan 0.000 0.462 269 G N 4.187 113.086 108.800 0.165 0.000 2.610 269 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.304 269 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.304 269 G C 0.173 175.222 174.900 0.247 0.000 1.309 269 G CA 0.111 45.306 45.100 0.159 0.000 0.906 269 G HN 0.623 nan 8.290 nan 0.000 0.521 270 E N 0.390 120.692 120.200 0.170 0.000 2.371 270 E HA 0.345 4.694 4.350 -0.001 0.000 0.194 270 E C 1.336 178.069 176.600 0.221 0.000 1.012 270 E CA 0.813 57.323 56.400 0.184 0.000 0.860 270 E CB 0.022 29.775 29.700 0.088 0.000 0.811 270 E HN 1.992 nan 8.360 nan 0.000 0.502 271 G N 1.709 110.533 108.800 0.039 0.000 2.716 271 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 271 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 271 G C -0.055 174.698 174.900 -0.246 0.000 1.337 271 G CA -0.306 44.541 45.100 -0.421 0.000 0.829 271 G HN 0.161 nan 8.290 nan 0.000 0.599 272 I N 0.000 120.384 120.570 -0.310 0.000 2.984 272 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 272 I CA 0.000 61.196 61.300 -0.173 0.000 1.566 272 I CB 0.000 37.903 38.000 -0.162 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494