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 2wuc_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIN GTYIHWVRQA PGKGLEWVGG DATA SEQUENCE IPAGGATYYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAKWXAWPF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.436 56.400 0.059 0.000 0.976 1 E CB 0.000 29.739 29.700 0.065 0.000 0.812 2 V N 5.059 124.936 119.914 -0.061 0.000 2.470 2 V HA 0.320 4.441 4.120 0.001 0.000 0.276 2 V C 0.168 176.206 176.094 -0.094 0.000 1.040 2 V CA 0.290 62.445 62.300 -0.241 0.000 1.008 2 V CB 1.018 32.186 31.823 -1.092 0.000 0.990 2 V HN 0.611 nan 8.190 nan 0.000 0.477 3 Q N 4.717 124.562 119.800 0.076 0.000 2.372 3 Q HA 0.593 4.934 4.340 0.001 0.000 0.273 3 Q C -1.645 174.444 176.000 0.149 0.000 1.078 3 Q CA -0.890 54.986 55.803 0.121 0.000 0.806 3 Q CB 2.867 31.667 28.738 0.104 0.000 1.332 3 Q HN 0.427 nan 8.270 nan 0.000 0.435 4 L N 2.320 123.632 121.223 0.148 0.000 2.346 4 L HA 0.653 4.993 4.340 0.001 0.000 0.276 4 L C -0.728 176.204 176.870 0.104 0.000 1.006 4 L CA -0.781 54.127 54.840 0.115 0.000 0.817 4 L CB 1.883 44.008 42.059 0.111 0.000 1.272 4 L HN 0.424 nan 8.230 nan 0.000 0.421 5 V N 2.561 122.517 119.914 0.070 0.000 2.577 5 V HA 0.410 4.530 4.120 0.001 0.000 0.303 5 V C -0.404 175.744 176.094 0.090 0.000 1.042 5 V CA -0.805 61.545 62.300 0.084 0.000 0.872 5 V CB 2.398 34.260 31.823 0.065 0.000 0.998 5 V HN 0.710 nan 8.190 nan 0.000 0.423 6 E N 2.412 122.689 120.200 0.129 0.000 2.214 6 E HA 0.818 5.169 4.350 0.001 0.000 0.274 6 E C -0.411 176.266 176.600 0.130 0.000 0.977 6 E CA -0.400 56.107 56.400 0.179 0.000 0.827 6 E CB 1.954 31.812 29.700 0.264 0.000 1.130 6 E HN 0.853 nan 8.360 nan 0.000 0.394 7 S N -0.096 115.681 115.700 0.127 0.000 2.547 7 S HA 0.725 5.195 4.470 0.001 0.000 0.270 7 S C 0.346 174.973 174.600 0.045 0.000 1.150 7 S CA -0.322 57.920 58.200 0.069 0.000 0.850 7 S CB 1.594 64.828 63.200 0.058 0.000 1.118 7 S HN 0.902 nan 8.310 nan 0.000 0.461 8 G N 0.327 109.127 108.800 -0.001 0.000 2.367 8 G HA2 0.157 4.117 3.960 0.001 0.000 0.181 8 G HA3 0.157 4.117 3.960 0.001 0.000 0.181 8 G C 0.700 175.551 174.900 -0.082 0.000 1.000 8 G CA 0.128 45.202 45.100 -0.043 0.000 0.693 8 G HN 1.529 nan 8.290 nan 0.000 0.480 9 G N -0.146 108.614 108.800 -0.066 0.000 2.750 9 G HA2 0.654 4.614 3.960 0.001 0.000 0.250 9 G HA3 0.654 4.614 3.960 0.001 0.000 0.250 9 G C 0.809 175.667 174.900 -0.070 0.000 1.230 9 G CA 1.387 46.441 45.100 -0.076 0.000 0.883 9 G HN 1.865 nan 8.290 nan 0.000 0.573 10 G N -1.688 107.075 108.800 -0.062 0.000 2.325 10 G HA2 0.397 4.357 3.960 0.001 0.000 0.285 10 G HA3 0.397 4.357 3.960 0.001 0.000 0.285 10 G C -1.291 173.590 174.900 -0.031 0.000 1.303 10 G CA -0.230 44.838 45.100 -0.053 0.000 0.970 10 G HN 1.348 nan 8.290 nan 0.000 0.490 11 L N -0.045 121.175 121.223 -0.006 0.000 2.375 11 L HA 0.833 5.174 4.340 0.001 0.000 0.271 11 L C -0.088 176.795 176.870 0.021 0.000 1.107 11 L CA -0.409 54.454 54.840 0.039 0.000 0.806 11 L CB 1.570 43.691 42.059 0.104 0.000 1.146 11 L HN 0.818 nan 8.230 nan 0.000 0.447 12 V N 3.962 123.896 119.914 0.033 0.000 2.851 12 V HA 0.362 4.483 4.120 0.001 0.000 0.307 12 V C -0.593 175.521 176.094 0.033 0.000 1.129 12 V CA -0.908 61.398 62.300 0.011 0.000 0.932 12 V CB 1.866 33.673 31.823 -0.027 0.000 1.024 12 V HN 0.749 nan 8.190 nan 0.000 0.426 13 Q N 2.977 122.791 119.800 0.023 0.000 2.394 13 Q HA 0.296 4.637 4.340 0.001 0.000 0.248 13 Q C -2.423 173.592 176.000 0.025 0.000 0.992 13 Q CA -1.557 54.263 55.803 0.028 0.000 0.888 13 Q CB 1.006 29.754 28.738 0.016 0.000 1.257 13 Q HN 0.408 nan 8.270 nan 0.000 0.462 14 P HA -0.030 nan 4.420 nan 0.000 0.265 14 P C 0.514 177.827 177.300 0.021 0.000 1.193 14 P CA 0.976 64.095 63.100 0.031 0.000 0.765 14 P CB 0.376 32.095 31.700 0.032 0.000 0.823 15 G N 1.770 110.584 108.800 0.023 0.000 2.225 15 G HA2 -0.185 3.775 3.960 0.001 0.000 0.254 15 G HA3 -0.185 3.775 3.960 0.001 0.000 0.254 15 G C 0.691 175.594 174.900 0.005 0.000 0.988 15 G CA -0.055 45.054 45.100 0.015 0.000 0.625 15 G HN 0.879 nan 8.290 nan 0.000 0.527 16 G N -0.359 108.441 108.800 -0.000 0.000 2.588 16 G HA2 0.586 4.546 3.960 0.001 0.000 0.278 16 G HA3 0.586 4.546 3.960 0.001 0.000 0.278 16 G C 0.137 175.016 174.900 -0.035 0.000 1.307 16 G CA 0.812 45.902 45.100 -0.017 0.000 1.016 16 G HN 0.925 nan 8.290 nan 0.000 0.503 17 S N -1.664 114.001 115.700 -0.059 0.000 2.677 17 S HA 0.777 5.247 4.470 0.001 0.000 0.304 17 S C -1.078 173.445 174.600 -0.128 0.000 1.108 17 S CA -0.390 57.753 58.200 -0.096 0.000 0.944 17 S CB 1.832 64.980 63.200 -0.086 0.000 1.127 17 S HN 0.647 nan 8.310 nan 0.000 0.511 18 L N 1.010 122.120 121.223 -0.187 0.000 2.775 18 L HA 0.620 4.961 4.340 0.001 0.000 0.263 18 L C -1.635 175.085 176.870 -0.251 0.000 1.017 18 L CA -0.311 54.403 54.840 -0.210 0.000 0.891 18 L CB 1.962 43.873 42.059 -0.248 0.000 1.482 18 L HN 0.727 nan 8.230 nan 0.000 0.410 19 R N 2.882 123.253 120.500 -0.215 0.000 2.575 19 R HA 0.649 4.990 4.340 0.001 0.000 0.292 19 R C -1.754 174.454 176.300 -0.153 0.000 1.246 19 R CA -0.515 55.469 56.100 -0.194 0.000 0.973 19 R CB 0.783 31.004 30.300 -0.132 0.000 1.187 19 R HN 0.699 nan 8.270 nan 0.000 0.478 20 L N 2.086 123.162 121.223 -0.246 0.000 2.439 20 L HA 0.505 4.845 4.340 0.001 0.000 0.261 20 L C 0.009 176.934 176.870 0.092 0.000 1.153 20 L CA -0.550 54.187 54.840 -0.172 0.000 0.808 20 L CB 1.773 43.548 42.059 -0.473 0.000 1.126 20 L HN 0.600 nan 8.230 nan 0.000 0.460 21 S N -0.136 115.696 115.700 0.221 0.000 2.542 21 S HA 0.374 4.844 4.470 0.001 0.000 0.293 21 S C -1.143 173.620 174.600 0.271 0.000 1.089 21 S CA -0.578 57.781 58.200 0.264 0.000 0.961 21 S CB 1.964 65.298 63.200 0.224 0.000 1.062 21 S HN 0.670 nan 8.310 nan 0.000 0.483 22 c N 3.491 122.148 118.600 0.095 0.000 2.362 22 c HA 0.766 5.337 4.570 0.001 0.000 0.309 22 c C 0.318 174.340 174.090 -0.113 0.000 1.110 22 c CA -0.482 55.826 56.329 -0.034 0.000 1.485 22 c CB -1.588 40.769 42.510 -0.255 0.000 1.949 22 c HN 0.945 nan 8.230 nan 0.000 0.419 23 A N 4.793 127.579 122.820 -0.057 0.000 2.310 23 A HA 0.708 5.028 4.320 0.001 0.000 0.300 23 A C 0.393 177.932 177.584 -0.075 0.000 1.269 23 A CA 0.074 52.066 52.037 -0.075 0.000 0.909 23 A CB 0.261 19.245 19.000 -0.027 0.000 1.144 23 A HN 1.492 nan 8.150 nan 0.000 0.540 24 A N 2.939 125.667 122.820 -0.153 0.000 2.301 24 A HA 0.736 5.057 4.320 0.001 0.000 0.312 24 A C 0.409 177.843 177.584 -0.251 0.000 1.182 24 A CA 0.123 52.041 52.037 -0.200 0.000 0.826 24 A CB 0.477 19.194 19.000 -0.470 0.000 1.134 24 A HN 1.840 nan 8.150 nan 0.000 0.501 25 S N 0.945 116.583 115.700 -0.103 0.000 2.548 25 S HA 0.722 5.192 4.470 0.001 0.000 0.286 25 S C 0.416 175.054 174.600 0.062 0.000 1.098 25 S CA 0.154 58.312 58.200 -0.070 0.000 0.930 25 S CB 1.428 64.623 63.200 -0.008 0.000 1.070 25 S HN 2.601 nan 8.310 nan 0.000 0.480 26 G N 0.764 109.591 108.800 0.045 0.000 2.141 26 G HA2 0.032 3.992 3.960 0.001 0.000 0.231 26 G HA3 0.032 3.992 3.960 0.001 0.000 0.231 26 G C -0.192 174.877 174.900 0.281 0.000 0.984 26 G CA 0.346 45.531 45.100 0.140 0.000 0.660 26 G HN 2.212 nan 8.290 nan 0.000 0.525 27 F N -2.205 117.707 119.950 -0.064 0.000 2.804 27 F HA 0.564 5.091 4.527 0.000 0.000 0.320 27 F C -0.346 175.427 175.800 -0.045 0.000 1.135 27 F CA -0.809 57.155 58.000 -0.059 0.000 0.947 27 F CB 0.099 39.046 39.000 -0.088 0.000 1.260 27 F HN 0.724 nan 8.300 nan 0.000 0.447 28 T N 0.893 115.416 114.554 -0.051 0.000 2.851 28 T HA 0.437 4.787 4.350 0.001 0.000 0.298 28 T C 1.172 175.800 174.700 -0.119 0.000 0.977 28 T CA 0.010 62.026 62.100 -0.140 0.000 1.126 28 T CB 0.898 69.756 68.868 -0.017 0.000 0.916 28 T HN 1.155 nan 8.240 nan 0.000 0.529 29 I N 1.123 121.545 120.570 -0.248 0.000 3.059 29 I HA 0.052 4.223 4.170 0.001 0.000 0.270 29 I C 2.200 178.347 176.117 0.050 0.000 1.238 29 I CA 0.338 61.590 61.300 -0.081 0.000 1.478 29 I CB -0.480 37.422 38.000 -0.164 0.000 1.097 29 I HN 0.725 nan 8.210 nan 0.000 0.455 30 N N 2.648 121.359 118.700 0.018 0.000 2.061 30 N HA -0.164 4.576 4.740 0.001 0.000 0.193 30 N C 1.679 177.244 175.510 0.092 0.000 1.030 30 N CA 1.883 54.959 53.050 0.043 0.000 0.856 30 N CB -0.163 38.338 38.487 0.023 0.000 1.023 30 N HN 0.547 nan 8.380 nan 0.000 0.424 31 G N 0.215 109.086 108.800 0.117 0.000 3.518 31 G HA2 0.139 4.100 3.960 0.001 0.000 0.273 31 G HA3 0.139 4.100 3.960 0.001 0.000 0.273 31 G C 0.109 175.143 174.900 0.223 0.000 1.199 31 G CA 0.184 45.374 45.100 0.149 0.000 0.899 31 G HN 0.468 nan 8.290 nan 0.000 0.533 32 T N -3.233 111.490 114.554 0.281 0.000 2.887 32 T HA 0.597 4.947 4.350 0.001 0.000 0.292 32 T C -0.889 174.154 174.700 0.572 0.000 1.087 32 T CA -0.959 61.362 62.100 0.369 0.000 1.009 32 T CB 1.604 70.670 68.868 0.330 0.000 1.203 32 T HN 0.107 nan 8.240 nan 0.000 0.518 33 Y N 0.532 120.942 120.300 0.183 0.000 2.417 33 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 33 Y C -0.471 175.563 175.900 0.223 0.000 0.961 33 Y CA -1.345 56.868 58.100 0.189 0.000 1.215 33 Y CB 0.931 39.570 38.460 0.299 0.000 1.120 33 Y HN 0.356 nan 8.280 nan 0.000 0.499 34 I N 3.989 124.672 120.570 0.189 0.000 2.359 34 I HA 0.246 4.416 4.170 0.001 0.000 0.294 34 I C 0.176 176.225 176.117 -0.114 0.000 0.987 34 I CA -0.409 60.934 61.300 0.072 0.000 1.225 34 I CB 0.446 38.421 38.000 -0.041 0.000 1.366 34 I HN 0.574 nan 8.210 nan 0.000 0.466 35 H N 3.529 122.602 119.070 0.005 0.000 2.797 35 H HA 0.410 4.966 4.556 0.001 0.000 0.362 35 H C -1.428 173.778 175.328 -0.203 0.000 1.183 35 H CA -0.607 55.484 56.048 0.071 0.000 1.197 35 H CB 1.772 31.738 29.762 0.340 0.000 1.835 35 H HN 0.493 nan 8.280 nan 0.000 0.567 36 W N 0.715 122.113 121.300 0.163 0.000 2.702 36 W HA 0.495 5.156 4.660 0.001 0.000 0.331 36 W C -1.028 175.506 176.519 0.025 0.000 1.049 36 W CA -0.514 56.882 57.345 0.085 0.000 1.230 36 W CB 1.775 31.309 29.460 0.122 0.000 1.408 36 W HN 0.112 nan 8.180 nan 0.000 0.492 37 V N 3.938 124.034 119.914 0.303 0.000 2.686 37 V HA 0.573 4.694 4.120 0.001 0.000 0.306 37 V C -0.361 175.891 176.094 0.263 0.000 1.065 37 V CA -1.302 61.121 62.300 0.205 0.000 0.894 37 V CB 1.685 33.540 31.823 0.053 0.000 1.004 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 R N 3.048 123.582 120.500 0.055 0.000 2.832 38 R HA 0.832 5.172 4.340 0.001 0.000 0.271 38 R C -0.934 175.371 176.300 0.008 0.000 0.996 38 R CA -0.912 55.080 56.100 -0.180 0.000 0.977 38 R CB 2.358 32.160 30.300 -0.831 0.000 1.168 38 R HN 0.668 nan 8.270 nan 0.000 0.482 39 Q N 1.876 121.687 119.800 0.018 0.000 2.303 39 Q HA 0.447 4.787 4.340 0.001 0.000 0.267 39 Q C -1.300 174.723 176.000 0.038 0.000 1.011 39 Q CA -0.570 55.286 55.803 0.088 0.000 0.740 39 Q CB 2.056 30.922 28.738 0.212 0.000 1.250 39 Q HN 0.845 nan 8.270 nan 0.000 0.458 40 A N 4.914 127.755 122.820 0.035 0.000 2.425 40 A HA 0.430 4.750 4.320 0.001 0.000 0.242 40 A C -2.235 175.381 177.584 0.054 0.000 1.077 40 A CA -1.109 50.954 52.037 0.043 0.000 0.781 40 A CB -0.222 18.808 19.000 0.049 0.000 1.020 40 A HN 0.633 nan 8.150 nan 0.000 0.494 41 P HA 0.057 nan 4.420 nan 0.000 0.252 41 P C 0.845 178.178 177.300 0.054 0.000 1.147 41 P CA 2.388 65.520 63.100 0.054 0.000 0.779 41 P CB -0.037 31.700 31.700 0.062 0.000 0.733 42 G N 1.992 110.823 108.800 0.051 0.000 2.323 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.292 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.292 42 G C 0.098 175.026 174.900 0.047 0.000 1.040 42 G CA 0.046 45.175 45.100 0.047 0.000 0.942 42 G HN 0.458 nan 8.290 nan 0.000 0.506 43 K N -1.098 119.333 120.400 0.051 0.000 2.213 43 K HA 0.779 5.100 4.320 0.001 0.000 0.254 43 K C 0.976 177.609 176.600 0.054 0.000 1.062 43 K CA -0.180 56.137 56.287 0.051 0.000 0.884 43 K CB 0.309 32.841 32.500 0.053 0.000 1.437 43 K HN 0.420 nan 8.250 nan 0.000 0.464 44 G N 0.180 109.014 108.800 0.058 0.000 2.508 44 G HA2 0.510 4.471 3.960 0.001 0.000 0.278 44 G HA3 0.510 4.471 3.960 0.001 0.000 0.278 44 G C -0.476 174.477 174.900 0.088 0.000 1.389 44 G CA -0.629 44.510 45.100 0.064 0.000 1.050 44 G HN 0.234 nan 8.290 nan 0.000 0.522 45 L N -0.288 121.000 121.223 0.108 0.000 2.325 45 L HA 0.511 4.852 4.340 0.001 0.000 0.279 45 L C 0.089 177.063 176.870 0.173 0.000 1.054 45 L CA -0.453 54.481 54.840 0.156 0.000 0.804 45 L CB 1.723 43.895 42.059 0.188 0.000 1.200 45 L HN 0.648 nan 8.230 nan 0.000 0.436 46 E N 2.312 122.617 120.200 0.176 0.000 2.241 46 E HA 0.124 4.474 4.350 0.001 0.000 0.263 46 E C -1.530 175.208 176.600 0.229 0.000 0.882 46 E CA -0.813 55.698 56.400 0.185 0.000 0.769 46 E CB 1.196 30.963 29.700 0.112 0.000 1.185 46 E HN 0.503 nan 8.360 nan 0.000 0.415 47 W N 6.270 127.642 121.300 0.120 0.000 2.397 47 W HA 0.130 4.790 4.660 0.001 0.000 0.327 47 W C -0.199 176.418 176.519 0.163 0.000 1.421 47 W CA -0.023 57.401 57.345 0.131 0.000 1.288 47 W CB 0.875 30.423 29.460 0.146 0.000 1.312 47 W HN 0.454 nan 8.180 nan 0.000 0.559 48 V N 6.079 125.712 119.914 -0.468 0.000 2.374 48 V HA 0.407 4.528 4.120 0.001 0.000 0.241 48 V C 1.269 176.871 176.094 -0.820 0.000 1.034 48 V CA 1.514 63.567 62.300 -0.412 0.000 1.037 48 V CB -0.787 31.071 31.823 0.058 0.000 0.682 48 V HN 0.852 nan 8.190 nan 0.000 0.463 49 G N -2.056 106.186 108.800 -0.930 0.000 2.321 49 G HA2 0.567 4.527 3.960 0.001 0.000 0.296 49 G HA3 0.567 4.527 3.960 0.001 0.000 0.296 49 G C -0.853 174.142 174.900 0.157 0.000 1.287 49 G CA 0.108 44.865 45.100 -0.572 0.000 0.846 49 G HN 0.702 nan 8.290 nan 0.000 0.508 50 G N -1.440 107.426 108.800 0.108 0.000 2.600 50 G HA2 0.788 4.748 3.960 0.001 0.000 0.293 50 G HA3 0.788 4.748 3.960 0.001 0.000 0.293 50 G C -1.295 173.552 174.900 -0.090 0.000 1.408 50 G CA 0.225 45.236 45.100 -0.147 0.000 0.782 50 G HN 1.451 nan 8.290 nan 0.000 0.482 51 I N -1.070 119.413 120.570 -0.145 0.000 3.511 51 I HA 0.651 4.822 4.170 0.001 0.000 0.314 51 I C -2.553 173.529 176.117 -0.059 0.000 1.231 51 I CA -1.980 59.285 61.300 -0.058 0.000 0.989 51 I CB 2.305 40.294 38.000 -0.019 0.000 1.331 51 I HN 0.444 nan 8.210 nan 0.000 0.465 52 P HA 0.369 nan 4.420 nan 0.000 0.300 52 P C 0.644 177.947 177.300 0.006 0.000 0.868 52 P CA 1.486 64.591 63.100 0.008 0.000 1.471 52 P CB 0.402 32.114 31.700 0.021 0.000 0.885 53 A N 0.486 123.320 122.820 0.023 0.000 1.881 53 A HA -0.201 4.120 4.320 0.001 0.000 0.219 53 A C 2.293 179.882 177.584 0.008 0.000 1.215 53 A CA 2.829 54.880 52.037 0.024 0.000 0.648 53 A CB -2.127 16.903 19.000 0.049 0.000 0.832 53 A HN 0.291 nan 8.150 nan 0.000 0.455 54 G N -2.202 106.594 108.800 -0.008 0.000 2.572 54 G HA2 0.328 4.288 3.960 0.001 0.000 0.216 54 G HA3 0.328 4.288 3.960 0.001 0.000 0.216 54 G C 1.273 176.152 174.900 -0.036 0.000 1.133 54 G CA 0.727 45.815 45.100 -0.022 0.000 0.791 54 G HN 1.836 nan 8.290 nan 0.000 0.538 55 G N -0.942 107.835 108.800 -0.038 0.000 2.246 55 G HA2 0.158 4.119 3.960 0.001 0.000 0.273 55 G HA3 0.158 4.119 3.960 0.001 0.000 0.273 55 G C 0.263 175.114 174.900 -0.081 0.000 1.055 55 G CA 0.366 45.442 45.100 -0.040 0.000 0.851 55 G HN 1.360 nan 8.290 nan 0.000 0.500 56 A N -0.212 122.532 122.820 -0.126 0.000 2.324 56 A HA 0.994 5.315 4.320 0.001 0.000 0.330 56 A C 0.416 177.792 177.584 -0.346 0.000 1.165 56 A CA 0.501 52.383 52.037 -0.260 0.000 0.813 56 A CB 1.386 20.212 19.000 -0.289 0.000 1.197 56 A HN 1.717 nan 8.150 nan 0.000 0.484 57 T N -0.952 113.297 114.554 -0.509 0.000 2.907 57 T HA 0.756 5.107 4.350 0.001 0.000 0.292 57 T C -1.013 173.212 174.700 -0.792 0.000 1.043 57 T CA -0.497 61.311 62.100 -0.487 0.000 1.003 57 T CB 0.988 69.699 68.868 -0.263 0.000 1.084 57 T HN 0.466 nan 8.240 nan 0.000 0.483 58 Y N -0.152 119.917 120.300 -0.385 0.000 2.512 58 Y HA 0.703 5.253 4.550 0.000 0.000 0.348 58 Y C -1.070 174.596 175.900 -0.390 0.000 0.990 58 Y CA -1.193 56.841 58.100 -0.110 0.000 1.033 58 Y CB 2.046 40.661 38.460 0.258 0.000 1.259 58 Y HN 0.708 nan 8.280 nan 0.000 0.461 59 Y N 0.186 120.674 120.300 0.313 0.000 2.562 59 Y HA 0.736 5.287 4.550 0.001 0.000 0.345 59 Y C -0.172 175.692 175.900 -0.060 0.000 1.045 59 Y CA -1.530 56.549 58.100 -0.034 0.000 1.028 59 Y CB 1.829 40.284 38.460 -0.008 0.000 1.297 59 Y HN 0.714 nan 8.280 nan 0.000 0.463 60 A N 0.760 123.481 122.820 -0.164 0.000 2.279 60 A HA 0.386 4.707 4.320 0.001 0.000 0.303 60 A C 0.366 177.976 177.584 0.043 0.000 1.108 60 A CA -0.394 51.650 52.037 0.012 0.000 0.830 60 A CB 0.326 19.260 19.000 -0.110 0.000 1.106 60 A HN 0.875 nan 8.150 nan 0.000 0.493 61 D N 0.702 121.152 120.400 0.083 0.000 2.133 61 D HA -0.166 4.474 4.640 0.001 0.000 0.195 61 D C 2.280 178.554 176.300 -0.043 0.000 0.997 61 D CA 2.341 56.360 54.000 0.032 0.000 0.840 61 D CB -0.210 40.620 40.800 0.051 0.000 0.947 61 D HN 0.627 nan 8.370 nan 0.000 0.452 62 S N -0.322 115.342 115.700 -0.060 0.000 2.465 62 S HA -0.137 4.333 4.470 0.001 0.000 0.241 62 S C 1.852 176.296 174.600 -0.261 0.000 1.000 62 S CA 1.244 59.371 58.200 -0.121 0.000 0.964 62 S CB -0.382 62.763 63.200 -0.092 0.000 0.763 62 S HN 0.287 nan 8.310 nan 0.000 0.512 63 V N -3.491 116.228 119.914 -0.326 0.000 3.477 63 V HA 0.420 4.540 4.120 0.001 0.000 0.297 63 V C 0.312 176.169 176.094 -0.396 0.000 1.433 63 V CA -0.822 61.115 62.300 -0.604 0.000 1.052 63 V CB -0.723 30.567 31.823 -0.889 0.000 0.895 63 V HN 0.123 nan 8.190 nan 0.000 0.438 64 K N 1.596 121.852 120.400 -0.240 0.000 2.569 64 K HA 0.296 4.617 4.320 0.001 0.000 0.280 64 K C 1.511 177.975 176.600 -0.226 0.000 0.984 64 K CA 1.560 57.709 56.287 -0.230 0.000 1.064 64 K CB 0.125 32.557 32.500 -0.113 0.000 0.866 64 K HN 0.657 nan 8.250 nan 0.000 0.492 65 G N 2.871 111.512 108.800 -0.266 0.000 2.779 65 G HA2 -0.415 3.546 3.960 0.001 0.000 0.230 65 G HA3 -0.415 3.546 3.960 0.001 0.000 0.230 65 G C 1.108 175.939 174.900 -0.115 0.000 1.243 65 G CA 0.615 45.612 45.100 -0.172 0.000 0.769 65 G HN 0.691 nan 8.290 nan 0.000 0.516 66 R N -0.568 119.880 120.500 -0.088 0.000 2.073 66 R HA 0.212 4.552 4.340 0.001 0.000 0.229 66 R C 0.617 177.102 176.300 0.309 0.000 1.120 66 R CA 1.026 57.167 56.100 0.068 0.000 0.967 66 R CB -0.098 30.221 30.300 0.032 0.000 0.862 66 R HN 0.346 nan 8.270 nan 0.000 0.436 67 F N 0.560 120.411 119.950 -0.165 0.000 2.425 67 F HA 0.356 4.883 4.527 0.001 0.000 0.331 67 F C 0.217 175.913 175.800 -0.174 0.000 1.085 67 F CA -1.134 56.786 58.000 -0.133 0.000 1.028 67 F CB 1.811 40.770 39.000 -0.067 0.000 1.177 67 F HN -0.273 nan 8.300 nan 0.000 0.487 68 T N 4.281 118.905 114.554 0.116 0.000 2.928 68 T HA 0.489 4.839 4.350 0.001 0.000 0.296 68 T C -0.786 174.061 174.700 0.245 0.000 1.000 68 T CA -0.417 61.772 62.100 0.147 0.000 0.989 68 T CB 1.604 70.499 68.868 0.044 0.000 1.005 68 T HN 0.534 nan 8.240 nan 0.000 0.442 69 I N 3.524 124.341 120.570 0.411 0.000 2.404 69 I HA 0.721 4.891 4.170 0.001 0.000 0.293 69 I C -0.197 176.053 176.117 0.223 0.000 0.992 69 I CA -0.158 61.312 61.300 0.282 0.000 1.149 69 I CB 0.951 39.103 38.000 0.253 0.000 1.315 69 I HN 0.794 nan 8.210 nan 0.000 0.446 70 S N 5.960 121.799 115.700 0.232 0.000 2.661 70 S HA 0.970 5.441 4.470 0.001 0.000 0.285 70 S C -0.863 173.883 174.600 0.244 0.000 1.138 70 S CA -0.603 57.719 58.200 0.204 0.000 0.855 70 S CB 1.897 65.210 63.200 0.187 0.000 1.136 70 S HN 0.946 nan 8.310 nan 0.000 0.484 71 A N 0.195 123.129 122.820 0.190 0.000 2.527 71 A HA 0.817 5.138 4.320 0.001 0.000 0.293 71 A C -1.748 175.934 177.584 0.164 0.000 1.117 71 A CA -0.509 51.605 52.037 0.128 0.000 0.723 71 A CB 1.755 20.778 19.000 0.038 0.000 1.313 71 A HN 0.820 nan 8.150 nan 0.000 0.411 72 D N 0.813 121.279 120.400 0.110 0.000 2.358 72 D HA 0.257 4.898 4.640 0.001 0.000 0.253 72 D C 1.114 177.430 176.300 0.026 0.000 1.288 72 D CA 0.443 54.517 54.000 0.124 0.000 0.950 72 D CB 1.148 42.109 40.800 0.268 0.000 1.197 72 D HN 0.540 nan 8.370 nan 0.000 0.550 73 T N -0.311 114.249 114.554 0.010 0.000 2.881 73 T HA -0.196 4.154 4.350 0.001 0.000 0.270 73 T C 1.914 176.600 174.700 -0.025 0.000 1.068 73 T CA 1.591 63.678 62.100 -0.021 0.000 1.131 73 T CB -0.101 68.761 68.868 -0.010 0.000 0.871 73 T HN 0.281 nan 8.240 nan 0.000 0.479 74 S N 2.497 118.196 115.700 -0.001 0.000 2.356 74 S HA -0.100 4.371 4.470 0.001 0.000 0.223 74 S C 1.896 176.490 174.600 -0.011 0.000 1.032 74 S CA 0.776 58.974 58.200 -0.003 0.000 1.005 74 S CB -0.463 62.744 63.200 0.011 0.000 0.867 74 S HN 0.647 nan 8.310 nan 0.000 0.449 75 K N 0.910 121.312 120.400 0.003 0.000 2.404 75 K HA 0.252 4.572 4.320 0.001 0.000 0.194 75 K C 0.243 176.810 176.600 -0.056 0.000 1.023 75 K CA 0.246 56.530 56.287 -0.005 0.000 1.094 75 K CB -0.258 32.270 32.500 0.047 0.000 0.841 75 K HN 0.424 nan 8.250 nan 0.000 0.523 76 N N 1.518 120.168 118.700 -0.084 0.000 2.716 76 N HA -0.150 4.590 4.740 0.001 0.000 0.250 76 N C -1.530 173.865 175.510 -0.191 0.000 1.033 76 N CA 0.975 53.931 53.050 -0.157 0.000 0.727 76 N CB -0.792 37.572 38.487 -0.204 0.000 0.950 76 N HN 0.091 nan 8.380 nan 0.000 0.541 77 T N -0.358 114.081 114.554 -0.190 0.000 2.893 77 T HA 0.816 5.166 4.350 0.001 0.000 0.291 77 T C -0.276 174.127 174.700 -0.494 0.000 1.028 77 T CA 0.008 61.916 62.100 -0.319 0.000 0.995 77 T CB 1.803 70.477 68.868 -0.324 0.000 1.051 77 T HN 0.354 nan 8.240 nan 0.000 0.470 78 A N 2.016 124.543 122.820 -0.488 0.000 2.337 78 A HA 0.888 5.208 4.320 0.001 0.000 0.331 78 A C -1.665 175.646 177.584 -0.455 0.000 1.137 78 A CA -0.578 51.245 52.037 -0.357 0.000 0.807 78 A CB 0.726 19.646 19.000 -0.133 0.000 1.250 78 A HN 0.766 nan 8.150 nan 0.000 0.468 79 Y N -0.519 119.931 120.300 0.249 0.000 2.602 79 Y HA 0.691 5.242 4.550 0.001 0.000 0.342 79 Y C -0.530 175.494 175.900 0.207 0.000 1.029 79 Y CA -1.096 57.133 58.100 0.214 0.000 1.080 79 Y CB 2.121 40.628 38.460 0.079 0.000 1.284 79 Y HN 0.517 nan 8.280 nan 0.000 0.485 80 L N 2.505 123.785 121.223 0.095 0.000 2.529 80 L HA 0.457 4.797 4.340 0.001 0.000 0.260 80 L C -1.074 175.603 176.870 -0.322 0.000 0.997 80 L CA -0.562 54.115 54.840 -0.270 0.000 0.885 80 L CB 1.085 42.503 42.059 -1.067 0.000 1.185 80 L HN 0.678 nan 8.230 nan 0.000 0.442 81 Q N 3.666 123.352 119.800 -0.189 0.000 2.299 81 Q HA 0.861 5.201 4.340 0.001 0.000 0.246 81 Q C -1.619 174.161 176.000 -0.368 0.000 0.935 81 Q CA 0.168 55.836 55.803 -0.226 0.000 0.887 81 Q CB 1.198 29.869 28.738 -0.112 0.000 1.223 81 Q HN 0.712 nan 8.270 nan 0.000 0.439 82 L N 2.255 123.526 121.223 0.081 0.000 2.866 82 L HA 0.561 4.902 4.340 0.001 0.000 0.262 82 L C -0.911 176.009 176.870 0.083 0.000 0.986 82 L CA -0.814 54.094 54.840 0.113 0.000 0.925 82 L CB 2.084 44.182 42.059 0.064 0.000 1.484 82 L HN 0.681 nan 8.230 nan 0.000 0.414 83 R N -0.116 120.442 120.500 0.098 0.000 2.905 83 R HA 0.744 5.084 4.340 0.001 0.000 0.260 83 R C 0.542 176.893 176.300 0.084 0.000 1.086 83 R CA -0.283 55.860 56.100 0.072 0.000 0.978 83 R CB 1.327 31.660 30.300 0.055 0.000 1.215 83 R HN 0.675 nan 8.270 nan 0.000 0.480 84 A N 0.945 123.808 122.820 0.072 0.000 1.883 84 A HA -0.211 4.110 4.320 0.001 0.000 0.217 84 A C 1.503 179.140 177.584 0.088 0.000 1.186 84 A CA 1.897 53.982 52.037 0.080 0.000 0.624 84 A CB -0.614 18.427 19.000 0.068 0.000 0.822 84 A HN 0.809 nan 8.150 nan 0.000 0.444 85 E N 0.739 120.985 120.200 0.076 0.000 2.331 85 E HA -0.140 4.210 4.350 0.001 0.000 0.199 85 E C 0.885 177.548 176.600 0.104 0.000 1.008 85 E CA 1.150 57.595 56.400 0.074 0.000 0.843 85 E CB -0.205 29.525 29.700 0.051 0.000 0.761 85 E HN 0.575 nan 8.360 nan 0.000 0.507 86 D N 0.309 120.794 120.400 0.143 0.000 2.355 86 D HA -0.023 4.618 4.640 0.001 0.000 0.218 86 D C 0.003 176.459 176.300 0.260 0.000 1.004 86 D CA 0.493 54.636 54.000 0.239 0.000 0.880 86 D CB -0.040 40.944 40.800 0.306 0.000 0.911 86 D HN 0.055 nan 8.370 nan 0.000 0.528 87 T N 1.448 116.108 114.554 0.175 0.000 2.867 87 T HA 0.427 4.778 4.350 0.001 0.000 0.297 87 T C 0.236 175.027 174.700 0.152 0.000 0.989 87 T CA 0.112 62.309 62.100 0.162 0.000 1.159 87 T CB 0.812 69.752 68.868 0.120 0.000 0.928 87 T HN 0.196 nan 8.240 nan 0.000 0.538 88 A N 3.089 126.019 122.820 0.184 0.000 2.441 88 A HA 0.504 4.824 4.320 0.001 0.000 0.295 88 A C -1.186 176.473 177.584 0.125 0.000 0.992 88 A CA -0.851 51.240 52.037 0.090 0.000 0.603 88 A CB 0.455 19.433 19.000 -0.035 0.000 1.385 88 A HN 0.562 nan 8.150 nan 0.000 0.470 89 V N 1.093 121.009 119.914 0.003 0.000 2.498 89 V HA 0.457 4.577 4.120 0.001 0.000 0.279 89 V C -0.997 175.007 176.094 -0.151 0.000 1.048 89 V CA 0.067 62.338 62.300 -0.048 0.000 0.967 89 V CB 0.705 32.423 31.823 -0.176 0.000 0.988 89 V HN 0.644 nan 8.190 nan 0.000 0.473 90 Y N 4.532 124.749 120.300 -0.139 0.000 2.331 90 Y HA 0.599 5.150 4.550 0.001 0.000 0.338 90 Y C -0.246 175.721 175.900 0.113 0.000 0.992 90 Y CA -0.719 57.408 58.100 0.045 0.000 1.121 90 Y CB 1.109 39.596 38.460 0.044 0.000 1.184 90 Y HN 0.524 nan 8.280 nan 0.000 0.469 91 Y N 1.131 121.721 120.300 0.484 0.000 2.487 91 Y HA 0.542 5.092 4.550 0.001 0.000 0.337 91 Y C -0.083 175.922 175.900 0.175 0.000 1.076 91 Y CA -1.472 56.849 58.100 0.367 0.000 1.115 91 Y CB 1.568 40.278 38.460 0.418 0.000 1.235 91 Y HN 0.654 nan 8.280 nan 0.000 0.468 92 c N 0.893 119.468 118.600 -0.042 0.000 2.521 92 c HA 0.946 5.517 4.570 0.001 0.000 0.291 92 c C 0.263 174.126 174.090 -0.378 0.000 1.074 92 c CA -0.841 55.113 56.329 -0.626 0.000 1.495 92 c CB -1.345 40.312 42.510 -1.422 0.000 1.862 92 c HN 0.948 nan 8.230 nan 0.000 0.418 93 A N 3.308 125.838 122.820 -0.483 0.000 2.240 93 A HA 0.779 5.099 4.320 0.001 0.000 0.292 93 A C -0.076 177.472 177.584 -0.060 0.000 1.121 93 A CA -0.503 51.238 52.037 -0.494 0.000 0.851 93 A CB 0.585 18.786 19.000 -1.331 0.000 1.167 93 A HN 0.941 nan 8.150 nan 0.000 0.503 94 K N -0.325 120.143 120.400 0.113 0.000 2.259 94 K HA 0.390 4.710 4.320 0.001 0.000 0.249 94 K C -1.176 175.641 176.600 0.362 0.000 0.942 94 K CA -0.624 55.816 56.287 0.255 0.000 0.816 94 K CB 1.313 33.887 32.500 0.122 0.000 1.155 94 K HN 0.768 nan 8.250 nan 0.000 0.428 98 W N 0.601 121.547 121.300 -0.591 0.000 2.116 98 W HA 0.533 5.194 4.660 0.001 0.000 0.374 98 W C -2.277 173.655 176.519 -0.978 0.000 1.445 98 W CA -1.655 55.350 57.345 -0.566 0.000 1.582 98 W CB 0.135 29.345 29.460 -0.417 0.000 1.263 98 W HN 0.013 nan 8.180 nan 0.000 0.683 99 P HA 0.050 nan 4.420 nan 0.000 0.225 99 P C -0.987 175.730 177.300 -0.971 0.000 1.768 99 P CA 0.290 62.972 63.100 -0.697 0.000 0.943 99 P CB -0.725 30.851 31.700 -0.206 0.000 1.936 100 F N 1.462 121.374 119.950 -0.063 0.000 2.334 100 F HA 0.136 4.664 4.527 0.001 0.000 0.365 100 F C 1.537 177.414 175.800 0.129 0.000 1.124 100 F CA -0.626 57.384 58.000 0.017 0.000 1.166 100 F CB 0.460 39.445 39.000 -0.026 0.000 1.355 100 F HN 0.103 nan 8.300 nan 0.000 0.532 101 D N 1.710 122.182 120.400 0.119 0.000 2.123 101 D HA -0.168 4.473 4.640 0.001 0.000 0.200 101 D C -0.041 176.204 176.300 -0.093 0.000 0.976 101 D CA 1.230 55.219 54.000 -0.018 0.000 0.831 101 D CB -0.067 40.696 40.800 -0.061 0.000 0.974 101 D HN 0.292 nan 8.370 nan 0.000 0.469 102 Y N -1.026 119.364 120.300 0.150 0.000 2.429 102 Y HA 0.407 4.958 4.550 0.001 0.000 0.342 102 Y C -0.668 175.324 175.900 0.153 0.000 1.004 102 Y CA -1.163 57.042 58.100 0.175 0.000 1.075 102 Y CB 1.601 40.082 38.460 0.035 0.000 1.214 102 Y HN -0.146 nan 8.280 nan 0.000 0.455 103 W N 0.550 121.949 121.300 0.165 0.000 3.032 103 W HA 0.655 5.315 4.660 0.001 0.000 0.335 103 W C 0.157 176.767 176.519 0.152 0.000 1.154 103 W CA -1.371 56.038 57.345 0.107 0.000 1.204 103 W CB 1.368 30.807 29.460 -0.034 0.000 1.416 103 W HN 0.692 nan 8.180 nan 0.000 0.521 104 G N 0.761 109.813 108.800 0.421 0.000 2.563 104 G HA2 0.190 4.150 3.960 0.001 0.000 0.283 104 G HA3 0.190 4.150 3.960 0.001 0.000 0.283 104 G C 0.355 175.516 174.900 0.435 0.000 1.309 104 G CA -0.217 45.090 45.100 0.344 0.000 1.022 104 G HN 0.415 nan 8.290 nan 0.000 0.501 105 Q N -0.575 119.412 119.800 0.311 0.000 2.331 105 Q HA 0.205 4.545 4.340 0.001 0.000 0.203 105 Q C 1.241 177.416 176.000 0.292 0.000 0.944 105 Q CA 1.002 56.984 55.803 0.298 0.000 0.892 105 Q CB 0.153 28.995 28.738 0.173 0.000 0.983 105 Q HN 1.143 nan 8.270 nan 0.000 0.482 106 G N 0.117 109.019 108.800 0.171 0.000 2.587 106 G HA2 -0.119 3.841 3.960 0.001 0.000 0.686 106 G HA3 -0.119 3.841 3.960 0.001 0.000 0.686 106 G C -0.911 173.964 174.900 -0.042 0.000 1.236 106 G CA -0.231 44.777 45.100 -0.153 0.000 0.820 106 G HN 0.086 nan 8.290 nan 0.000 0.645 107 T N 0.319 114.855 114.554 -0.031 0.000 2.937 107 T HA 0.553 4.904 4.350 0.001 0.000 0.297 107 T C -0.391 174.326 174.700 0.028 0.000 0.991 107 T CA -0.390 61.720 62.100 0.018 0.000 0.990 107 T CB 1.122 70.022 68.868 0.052 0.000 0.991 107 T HN 1.611 nan 8.240 nan 0.000 0.440 108 L N 6.257 127.486 121.223 0.009 0.000 2.380 108 L HA 0.697 5.038 4.340 0.001 0.000 0.273 108 L C -0.882 176.002 176.870 0.023 0.000 1.138 108 L CA 0.154 55.013 54.840 0.031 0.000 0.832 108 L CB 0.963 43.024 42.059 0.003 0.000 1.124 108 L HN 0.495 nan 8.230 nan 0.000 0.454 109 V N 4.346 124.304 119.914 0.074 0.000 2.407 109 V HA 0.450 4.570 4.120 0.001 0.000 0.291 109 V C -0.209 175.922 176.094 0.061 0.000 1.018 109 V CA -0.498 61.810 62.300 0.013 0.000 0.842 109 V CB 1.603 33.369 31.823 -0.095 0.000 0.996 109 V HN 0.871 nan 8.190 nan 0.000 0.426 110 T N 4.451 119.024 114.554 0.031 0.000 2.770 110 T HA 0.493 4.844 4.350 0.001 0.000 0.283 110 T C -0.259 174.487 174.700 0.077 0.000 0.988 110 T CA -0.392 61.743 62.100 0.059 0.000 0.957 110 T CB 1.611 70.493 68.868 0.024 0.000 0.930 110 T HN 0.287 nan 8.240 nan 0.000 0.443 111 V N 3.602 123.574 119.914 0.097 0.000 2.333 111 V HA 0.724 4.845 4.120 0.001 0.000 0.274 111 V C 0.141 176.306 176.094 0.119 0.000 1.028 111 V CA -0.110 62.245 62.300 0.092 0.000 0.851 111 V CB 1.019 32.893 31.823 0.085 0.000 1.000 111 V HN 0.969 nan 8.190 nan 0.000 0.456 112 S N 2.954 118.730 115.700 0.126 0.000 2.567 112 S HA 0.331 4.802 4.470 0.001 0.000 0.270 112 S C 0.539 175.195 174.600 0.094 0.000 1.152 112 S CA 0.109 58.391 58.200 0.137 0.000 0.835 112 S CB 2.036 65.392 63.200 0.261 0.000 1.115 112 S HN 0.857 nan 8.310 nan 0.000 0.459 113 S N 1.660 117.388 115.700 0.046 0.000 2.556 113 S HA 0.520 4.990 4.470 0.001 0.000 0.216 113 S C 0.803 175.390 174.600 -0.023 0.000 0.970 113 S CA 0.191 58.400 58.200 0.014 0.000 0.912 113 S CB -0.131 63.069 63.200 -0.001 0.000 0.790 113 S HN 1.139 nan 8.310 nan 0.000 0.504 114 A N 2.323 125.109 122.820 -0.055 0.000 2.366 114 A HA 0.614 4.934 4.320 0.001 0.000 0.249 114 A C 0.628 178.159 177.584 -0.090 0.000 1.084 114 A CA -0.226 51.683 52.037 -0.213 0.000 0.794 114 A CB 0.194 18.812 19.000 -0.637 0.000 1.034 114 A HN 0.681 nan 8.150 nan 0.000 0.491 115 S N 0.591 116.223 115.700 -0.113 0.000 2.578 115 S HA 0.544 5.015 4.470 0.001 0.000 0.283 115 S C 0.137 174.807 174.600 0.116 0.000 1.195 115 S CA -0.469 57.738 58.200 0.013 0.000 1.050 115 S CB 0.880 64.078 63.200 -0.003 0.000 1.012 115 S HN 0.707 nan 8.310 nan 0.000 0.511 116 T N 3.202 117.869 114.554 0.188 0.000 2.940 116 T HA 0.268 4.618 4.350 0.001 0.000 0.309 116 T C -0.032 174.812 174.700 0.240 0.000 1.056 116 T CA -0.015 62.250 62.100 0.274 0.000 1.137 116 T CB 0.080 69.051 68.868 0.171 0.000 0.976 116 T HN 0.530 nan 8.240 nan 0.000 0.547 117 K N 1.395 122.000 120.400 0.341 0.000 2.535 117 K HA 0.454 4.774 4.320 0.001 0.000 0.251 117 K C -0.206 176.598 176.600 0.341 0.000 0.942 117 K CA -0.536 55.910 56.287 0.264 0.000 0.798 117 K CB 2.058 34.680 32.500 0.203 0.000 1.267 117 K HN 0.803 nan 8.250 nan 0.000 0.434 118 G N 4.069 113.019 108.800 0.251 0.000 2.448 118 G HA2 0.428 4.388 3.960 0.001 0.000 0.285 118 G HA3 0.428 4.388 3.960 0.001 0.000 0.285 118 G C -2.414 172.565 174.900 0.131 0.000 1.176 118 G CA -0.903 44.345 45.100 0.246 0.000 0.852 118 G HN 0.350 nan 8.290 nan 0.000 0.530 119 P HA 0.299 nan 4.420 nan 0.000 0.279 119 P C -0.459 176.795 177.300 -0.075 0.000 1.252 119 P CA -0.397 62.708 63.100 0.008 0.000 0.811 119 P CB 1.710 33.335 31.700 -0.125 0.000 1.035 120 S N 0.080 115.700 115.700 -0.133 0.000 2.565 120 S HA 0.452 4.922 4.470 0.001 0.000 0.290 120 S C -0.225 174.025 174.600 -0.583 0.000 1.150 120 S CA -0.626 57.340 58.200 -0.390 0.000 1.058 120 S CB 1.014 63.942 63.200 -0.453 0.000 1.032 120 S HN 0.224 nan 8.310 nan 0.000 0.510 121 V N 3.732 123.241 119.914 -0.675 0.000 2.378 121 V HA 0.538 4.658 4.120 0.001 0.000 0.288 121 V C -1.207 174.558 176.094 -0.548 0.000 1.016 121 V CA -0.539 61.480 62.300 -0.468 0.000 0.840 121 V CB 0.383 32.057 31.823 -0.250 0.000 0.994 121 V HN 0.713 nan 8.190 nan 0.000 0.431 122 F N 5.889 125.856 119.950 0.029 0.000 2.522 122 F HA 0.698 5.225 4.527 0.001 0.000 0.324 122 F C -2.183 173.648 175.800 0.052 0.000 1.077 122 F CA -2.803 55.220 58.000 0.037 0.000 0.944 122 F CB 2.117 41.140 39.000 0.038 0.000 1.175 122 F HN 0.272 nan 8.300 nan 0.000 0.468 123 P HA 0.309 nan 4.420 nan 0.000 0.284 123 P C -0.949 176.453 177.300 0.171 0.000 1.253 123 P CA -0.268 62.946 63.100 0.190 0.000 0.800 123 P CB 1.616 33.411 31.700 0.158 0.000 0.961 124 L N 2.153 123.477 121.223 0.169 0.000 2.417 124 L HA 0.405 4.745 4.340 0.001 0.000 0.258 124 L C 0.811 177.744 176.870 0.106 0.000 1.088 124 L CA -0.797 54.119 54.840 0.127 0.000 0.975 124 L CB 0.561 42.700 42.059 0.133 0.000 1.341 124 L HN 0.377 nan 8.230 nan 0.000 0.431 125 A N 4.505 127.378 122.820 0.089 0.000 2.488 125 A HA 0.438 4.759 4.320 0.001 0.000 0.249 125 A C -2.023 175.589 177.584 0.045 0.000 1.083 125 A CA -0.847 51.234 52.037 0.074 0.000 0.768 125 A CB -0.304 18.738 19.000 0.069 0.000 1.017 125 A HN 0.396 nan 8.150 nan 0.000 0.496 126 P HA 0.136 nan 4.420 nan 0.000 0.280 126 P C 0.207 177.517 177.300 0.017 0.000 1.300 126 P CA 0.090 63.197 63.100 0.010 0.000 0.785 126 P CB 1.525 33.218 31.700 -0.012 0.000 0.874 127 S N 3.238 118.946 115.700 0.013 0.000 2.702 127 S HA 0.464 4.935 4.470 0.001 0.000 0.166 127 S C 0.504 175.109 174.600 0.009 0.000 1.143 127 S CA 0.121 58.330 58.200 0.014 0.000 1.904 127 S CB 0.025 63.231 63.200 0.011 0.000 0.492 127 S HN 0.564 nan 8.310 nan 0.000 0.431 132 S N 1.028 116.723 115.700 -0.007 0.000 2.584 132 S HA 0.564 5.034 4.470 0.001 0.000 0.282 132 S C 0.678 175.274 174.600 -0.006 0.000 1.138 132 S CA 0.093 58.289 58.200 -0.005 0.000 0.987 132 S CB 0.727 63.924 63.200 -0.004 0.000 1.137 132 S HN 2.366 nan 8.310 nan 0.000 0.457 133 G N 1.348 110.146 108.800 -0.004 0.000 2.198 133 G HA2 0.207 4.168 3.960 0.001 0.000 0.260 133 G HA3 0.207 4.168 3.960 0.001 0.000 0.260 133 G C 1.313 176.210 174.900 -0.005 0.000 1.025 133 G CA 0.704 45.802 45.100 -0.004 0.000 0.769 133 G HN 2.622 nan 8.290 nan 0.000 0.507 134 G N -2.361 106.436 108.800 -0.005 0.000 2.176 134 G HA2 0.041 4.001 3.960 0.001 0.000 0.252 134 G HA3 0.041 4.001 3.960 0.001 0.000 0.252 134 G C 0.177 175.072 174.900 -0.010 0.000 1.024 134 G CA 0.881 45.978 45.100 -0.005 0.000 0.755 134 G HN 1.685 nan 8.290 nan 0.000 0.507 135 T N 0.156 114.701 114.554 -0.015 0.000 2.879 135 T HA 0.741 5.092 4.350 0.001 0.000 0.290 135 T C 0.167 174.847 174.700 -0.035 0.000 0.993 135 T CA 0.413 62.497 62.100 -0.026 0.000 0.975 135 T CB 1.805 70.658 68.868 -0.026 0.000 0.981 135 T HN 1.359 nan 8.240 nan 0.000 0.439 136 A N 2.341 125.128 122.820 -0.054 0.000 2.325 136 A HA 0.934 5.254 4.320 0.001 0.000 0.333 136 A C -0.249 177.272 177.584 -0.106 0.000 1.155 136 A CA -0.780 51.217 52.037 -0.067 0.000 0.814 136 A CB 0.862 19.822 19.000 -0.066 0.000 1.206 136 A HN 1.041 nan 8.150 nan 0.000 0.482 137 A N 1.386 124.153 122.820 -0.088 0.000 2.371 137 A HA 0.793 5.114 4.320 0.001 0.000 0.311 137 A C -0.773 176.751 177.584 -0.100 0.000 1.068 137 A CA -0.445 51.530 52.037 -0.103 0.000 0.744 137 A CB 0.666 19.639 19.000 -0.045 0.000 1.239 137 A HN 1.943 nan 8.150 nan 0.000 0.435 138 L N -0.453 120.678 121.223 -0.154 0.000 2.600 138 L HA 1.086 5.427 4.340 0.001 0.000 0.257 138 L C 0.036 176.865 176.870 -0.068 0.000 1.048 138 L CA 0.034 54.819 54.840 -0.091 0.000 0.869 138 L CB 1.210 43.203 42.059 -0.109 0.000 1.482 138 L HN 1.469 nan 8.230 nan 0.000 0.408 139 G N -1.508 107.382 108.800 0.150 0.000 2.428 139 G HA2 0.555 4.516 3.960 0.001 0.000 0.305 139 G HA3 0.555 4.516 3.960 0.001 0.000 0.305 139 G C -1.970 173.212 174.900 0.470 0.000 1.260 139 G CA -0.157 45.194 45.100 0.418 0.000 0.853 139 G HN 0.834 nan 8.290 nan 0.000 0.480 140 c N -0.661 118.191 118.600 0.420 0.000 2.712 140 c HA 0.759 5.329 4.570 0.001 0.000 0.308 140 c C -0.674 173.527 174.090 0.186 0.000 1.201 140 c CA -0.538 55.925 56.329 0.222 0.000 1.554 140 c CB 1.022 43.564 42.510 0.053 0.000 2.117 140 c HN 0.784 nan 8.230 nan 0.000 0.480 141 L N 3.719 125.044 121.223 0.170 0.000 2.276 141 L HA 0.656 4.997 4.340 0.001 0.000 0.286 141 L C -0.633 176.319 176.870 0.137 0.000 1.024 141 L CA 0.129 55.078 54.840 0.183 0.000 0.826 141 L CB 1.094 43.298 42.059 0.242 0.000 1.211 141 L HN 0.521 nan 8.230 nan 0.000 0.422 142 V N 5.857 125.837 119.914 0.110 0.000 2.288 142 V HA 0.400 4.520 4.120 0.001 0.000 0.266 142 V C 0.264 176.470 176.094 0.186 0.000 1.048 142 V CA -0.573 61.759 62.300 0.053 0.000 0.842 142 V CB 0.506 32.310 31.823 -0.032 0.000 1.064 142 V HN 0.722 nan 8.190 nan 0.000 0.472 143 K N 2.880 123.389 120.400 0.182 0.000 2.156 143 K HA 0.359 4.679 4.320 0.001 0.000 0.250 143 K C -0.556 176.182 176.600 0.229 0.000 0.955 143 K CA -0.615 55.817 56.287 0.241 0.000 0.855 143 K CB 0.987 33.664 32.500 0.295 0.000 1.101 143 K HN 0.705 nan 8.250 nan 0.000 0.434 144 D N 2.494 123.001 120.400 0.179 0.000 3.205 144 D HA -0.243 4.397 4.640 0.001 0.000 0.227 144 D C -1.113 175.290 176.300 0.172 0.000 1.171 144 D CA 1.242 55.312 54.000 0.117 0.000 0.929 144 D CB -1.265 39.599 40.800 0.106 0.000 0.900 144 D HN 0.491 nan 8.370 nan 0.000 0.404 145 Y N -1.007 119.338 120.300 0.075 0.000 2.581 145 Y HA 0.801 5.351 4.550 0.001 0.000 0.345 145 Y C -1.394 174.649 175.900 0.238 0.000 1.036 145 Y CA -1.774 56.342 58.100 0.027 0.000 1.042 145 Y CB 1.715 39.994 38.460 -0.302 0.000 1.289 145 Y HN 0.018 nan 8.280 nan 0.000 0.471 146 F N 3.935 124.049 119.950 0.273 0.000 2.654 146 F HA 0.669 5.197 4.527 0.001 0.000 0.314 146 F C -3.044 173.009 175.800 0.421 0.000 1.116 146 F CA -1.968 56.216 58.000 0.307 0.000 1.017 146 F CB 2.422 41.485 39.000 0.105 0.000 1.285 146 F HN 0.467 nan 8.300 nan 0.000 0.448 147 P HA 0.280 nan 4.420 nan 0.000 0.332 147 P C -0.930 176.405 177.300 0.059 0.000 1.298 147 P CA -0.211 62.490 63.100 -0.665 0.000 0.755 147 P CB 1.363 32.616 31.700 -0.745 0.000 1.465 148 E N -0.021 120.109 120.200 -0.117 0.000 2.369 148 E HA 0.273 4.623 4.350 0.001 0.000 0.255 148 E C -1.792 174.828 176.600 0.033 0.000 1.172 148 E CA -1.113 55.267 56.400 -0.034 0.000 0.932 148 E CB -0.040 29.498 29.700 -0.269 0.000 1.040 148 E HN 0.438 nan 8.360 nan 0.000 0.454 149 P HA 0.397 nan 4.420 nan 0.000 0.309 149 P C -0.998 176.339 177.300 0.062 0.000 1.302 149 P CA -0.592 62.529 63.100 0.036 0.000 0.835 149 P CB 1.461 33.158 31.700 -0.006 0.000 1.324 150 V N -0.594 119.288 119.914 -0.053 0.000 2.686 150 V HA 0.389 4.510 4.120 0.001 0.000 0.306 150 V C -0.157 175.878 176.094 -0.098 0.000 1.065 150 V CA -0.249 61.949 62.300 -0.170 0.000 0.894 150 V CB 2.071 33.575 31.823 -0.531 0.000 1.004 150 V HN 0.555 nan 8.190 nan 0.000 0.424 151 T N 4.040 118.544 114.554 -0.083 0.000 2.823 151 T HA 0.694 5.044 4.350 0.001 0.000 0.279 151 T C -0.740 173.911 174.700 -0.081 0.000 0.998 151 T CA -0.355 61.711 62.100 -0.057 0.000 0.994 151 T CB 1.582 70.428 68.868 -0.037 0.000 0.960 151 T HN 0.376 nan 8.240 nan 0.000 0.448 152 V N 3.556 123.433 119.914 -0.061 0.000 2.525 152 V HA 0.676 4.796 4.120 0.001 0.000 0.299 152 V C -0.246 175.801 176.094 -0.079 0.000 1.034 152 V CA -0.824 61.413 62.300 -0.105 0.000 0.863 152 V CB 1.795 33.572 31.823 -0.077 0.000 0.999 152 V HN 1.037 nan 8.190 nan 0.000 0.423 153 S N 3.060 118.668 115.700 -0.154 0.000 2.568 153 S HA 0.806 5.277 4.470 0.001 0.000 0.293 153 S C -1.550 172.926 174.600 -0.205 0.000 1.089 153 S CA -0.780 57.384 58.200 -0.060 0.000 0.945 153 S CB 1.742 64.933 63.200 -0.014 0.000 1.077 153 S HN 0.495 nan 8.310 nan 0.000 0.485 154 W N 1.248 122.565 121.300 0.029 0.000 2.520 154 W HA 0.516 5.176 4.660 0.001 0.000 0.323 154 W C 0.169 176.719 176.519 0.052 0.000 1.062 154 W CA -0.213 57.164 57.345 0.054 0.000 1.215 154 W CB 0.612 30.115 29.460 0.073 0.000 1.340 154 W HN 0.824 nan 8.180 nan 0.000 0.516 155 N N 1.918 120.765 118.700 0.244 0.000 2.707 155 N HA -0.246 4.494 4.740 0.001 0.000 0.253 155 N C 0.077 175.635 175.510 0.079 0.000 0.998 155 N CA 1.665 54.802 53.050 0.145 0.000 0.751 155 N CB -1.661 36.924 38.487 0.164 0.000 0.920 155 N HN 0.541 nan 8.380 nan 0.000 0.539 156 S N -2.665 113.058 115.700 0.038 0.000 3.641 156 S HA -0.138 4.332 4.470 0.001 0.000 0.346 156 S C 1.359 175.980 174.600 0.036 0.000 1.074 156 S CA 1.795 60.006 58.200 0.019 0.000 1.026 156 S CB -1.527 61.680 63.200 0.012 0.000 0.908 156 S HN 1.542 nan 8.310 nan 0.000 0.479 157 G N -0.589 108.247 108.800 0.060 0.000 2.217 157 G HA2 -0.158 3.803 3.960 0.001 0.000 0.246 157 G HA3 -0.158 3.803 3.960 0.001 0.000 0.246 157 G C 0.932 175.874 174.900 0.071 0.000 0.990 157 G CA 0.941 46.078 45.100 0.062 0.000 0.627 157 G HN 1.647 nan 8.290 nan 0.000 0.522 158 A N -0.609 122.258 122.820 0.078 0.000 1.898 158 A HA 0.500 4.821 4.320 0.001 0.000 0.216 158 A C 1.344 178.981 177.584 0.089 0.000 1.181 158 A CA 1.774 53.854 52.037 0.071 0.000 0.620 158 A CB -0.058 18.979 19.000 0.062 0.000 0.819 158 A HN 1.359 nan 8.150 nan 0.000 0.442 159 L N 1.068 122.377 121.223 0.142 0.000 2.255 159 L HA 0.454 4.794 4.340 0.001 0.000 0.289 159 L C 0.905 177.847 176.870 0.119 0.000 1.046 159 L CA 1.005 55.929 54.840 0.140 0.000 0.816 159 L CB 1.213 43.402 42.059 0.217 0.000 1.197 159 L HN 0.294 nan 8.230 nan 0.000 0.427 160 T N -0.912 113.672 114.554 0.049 0.000 2.969 160 T HA 0.195 4.546 4.350 0.001 0.000 0.258 160 T C 0.720 175.394 174.700 -0.042 0.000 0.962 160 T CA 0.251 62.364 62.100 0.021 0.000 0.903 160 T CB -0.029 68.852 68.868 0.021 0.000 1.177 160 T HN 0.461 nan 8.240 nan 0.000 0.511 161 S N 0.768 116.438 115.700 -0.050 0.000 2.523 161 S HA 0.501 4.971 4.470 0.001 0.000 0.275 161 S C 1.415 175.932 174.600 -0.138 0.000 1.281 161 S CA 0.555 58.705 58.200 -0.083 0.000 1.050 161 S CB -0.100 63.069 63.200 -0.052 0.000 0.937 161 S HN 1.347 nan 8.310 nan 0.000 0.492 162 G N 2.972 111.660 108.800 -0.186 0.000 2.160 162 G HA2 -0.199 3.762 3.960 0.001 0.000 0.251 162 G HA3 -0.199 3.762 3.960 0.001 0.000 0.251 162 G C -0.036 174.668 174.900 -0.327 0.000 1.008 162 G CA 0.238 45.197 45.100 -0.236 0.000 0.724 162 G HN 0.913 nan 8.290 nan 0.000 0.514 163 V N 1.285 120.988 119.914 -0.352 0.000 2.481 163 V HA 0.576 4.696 4.120 0.001 0.000 0.286 163 V C 0.116 175.968 176.094 -0.402 0.000 1.042 163 V CA -0.768 61.350 62.300 -0.303 0.000 0.928 163 V CB 1.665 33.411 31.823 -0.129 0.000 0.986 163 V HN 0.358 nan 8.190 nan 0.000 0.462 164 H N 2.083 121.095 119.070 -0.097 0.000 2.953 164 H HA 0.329 4.885 4.556 0.001 0.000 0.290 164 H C -0.472 174.744 175.328 -0.186 0.000 1.113 164 H CA -0.360 55.559 56.048 -0.216 0.000 1.454 164 H CB 1.659 31.231 29.762 -0.316 0.000 1.525 164 H HN 0.565 nan 8.280 nan 0.000 0.505 165 T N 4.966 119.514 114.554 -0.010 0.000 2.738 165 T HA 0.246 4.596 4.350 0.001 0.000 0.298 165 T C 0.504 175.200 174.700 -0.008 0.000 0.962 165 T CA -0.375 61.781 62.100 0.093 0.000 0.972 165 T CB -0.086 68.849 68.868 0.112 0.000 0.928 165 T HN 0.137 nan 8.240 nan 0.000 0.474 166 F N 3.673 123.693 119.950 0.117 0.000 2.406 166 F HA 0.377 4.905 4.527 0.001 0.000 0.327 166 F C -1.630 174.216 175.800 0.076 0.000 1.153 166 F CA -2.314 55.738 58.000 0.087 0.000 1.218 166 F CB -0.223 38.821 39.000 0.074 0.000 1.215 166 F HN 0.328 nan 8.300 nan 0.000 0.570 167 P HA 0.242 nan 4.420 nan 0.000 0.276 167 P C -0.942 176.459 177.300 0.168 0.000 1.230 167 P CA -0.314 62.877 63.100 0.152 0.000 0.776 167 P CB 0.648 32.421 31.700 0.120 0.000 0.888 168 A N 2.953 125.845 122.820 0.120 0.000 2.466 168 A HA 0.322 4.642 4.320 0.001 0.000 0.238 168 A C -0.122 177.553 177.584 0.152 0.000 1.074 168 A CA 0.168 52.284 52.037 0.133 0.000 0.774 168 A CB 0.024 19.041 19.000 0.029 0.000 1.015 168 A HN 0.395 nan 8.150 nan 0.000 0.498 169 V N 2.313 122.343 119.914 0.193 0.000 2.656 169 V HA 0.308 4.428 4.120 0.001 0.000 0.307 169 V C -0.466 175.748 176.094 0.201 0.000 1.051 169 V CA -0.585 61.821 62.300 0.177 0.000 0.893 169 V CB 1.620 33.505 31.823 0.103 0.000 0.999 169 V HN 0.808 nan 8.190 nan 0.000 0.426 170 L N 5.287 126.602 121.223 0.152 0.000 2.325 170 L HA 0.357 4.697 4.340 0.001 0.000 0.284 170 L C 0.440 177.278 176.870 -0.052 0.000 1.089 170 L CA 0.653 55.468 54.840 -0.040 0.000 0.836 170 L CB 0.546 42.565 42.059 -0.067 0.000 1.184 170 L HN 0.699 nan 8.230 nan 0.000 0.444 171 Q N 2.616 122.367 119.800 -0.081 0.000 2.368 171 Q HA 0.173 4.513 4.340 0.001 0.000 0.237 171 Q C 1.316 177.275 176.000 -0.068 0.000 0.987 171 Q CA -0.143 55.628 55.803 -0.052 0.000 0.896 171 Q CB 0.792 29.506 28.738 -0.040 0.000 1.241 171 Q HN 0.716 nan 8.270 nan 0.000 0.485 172 S N 0.786 116.459 115.700 -0.045 0.000 2.407 172 S HA -0.214 4.256 4.470 0.001 0.000 0.235 172 S C 1.873 176.437 174.600 -0.060 0.000 1.036 172 S CA 1.711 59.884 58.200 -0.045 0.000 1.013 172 S CB -0.302 62.880 63.200 -0.031 0.000 0.820 172 S HN 0.794 nan 8.310 nan 0.000 0.476 173 S N 0.487 116.148 115.700 -0.064 0.000 2.474 173 S HA 0.175 4.645 4.470 0.001 0.000 0.235 173 S C 1.625 176.158 174.600 -0.112 0.000 0.997 173 S CA 0.994 59.150 58.200 -0.073 0.000 0.949 173 S CB -0.472 62.694 63.200 -0.058 0.000 0.766 173 S HN 0.900 nan 8.310 nan 0.000 0.517 174 G N -0.130 108.587 108.800 -0.138 0.000 2.157 174 G HA2 -0.168 3.793 3.960 0.001 0.000 0.239 174 G HA3 -0.168 3.793 3.960 0.001 0.000 0.239 174 G C -0.287 174.468 174.900 -0.241 0.000 0.982 174 G CA 0.134 45.118 45.100 -0.194 0.000 0.650 174 G HN 0.451 nan 8.290 nan 0.000 0.527 175 L N 0.075 121.180 121.223 -0.196 0.000 2.344 175 L HA 0.790 5.131 4.340 0.001 0.000 0.272 175 L C 0.385 177.082 176.870 -0.288 0.000 1.035 175 L CA -1.795 52.943 54.840 -0.171 0.000 0.807 175 L CB 0.785 42.800 42.059 -0.073 0.000 1.237 175 L HN 0.113 nan 8.230 nan 0.000 0.442 176 Y N 0.290 120.409 120.300 -0.301 0.000 2.354 176 Y HA 0.628 5.179 4.550 0.001 0.000 0.322 176 Y C 0.602 176.206 175.900 -0.493 0.000 1.253 176 Y CA -0.145 57.627 58.100 -0.546 0.000 1.272 176 Y CB 1.773 39.580 38.460 -1.088 0.000 1.255 176 Y HN 0.556 nan 8.280 nan 0.000 0.500 177 S N 1.668 117.377 115.700 0.015 0.000 2.547 177 S HA 0.829 5.299 4.470 0.001 0.000 0.270 177 S C -2.007 172.737 174.600 0.240 0.000 1.150 177 S CA -0.593 57.715 58.200 0.180 0.000 0.850 177 S CB 0.734 64.004 63.200 0.117 0.000 1.118 177 S HN 0.734 nan 8.310 nan 0.000 0.461 178 L N 0.096 121.473 121.223 0.257 0.000 2.940 178 L HA 0.912 5.253 4.340 0.001 0.000 0.270 178 L C -1.264 175.717 176.870 0.186 0.000 1.030 178 L CA -0.504 54.464 54.840 0.213 0.000 0.928 178 L CB 1.262 43.472 42.059 0.251 0.000 1.506 178 L HN 0.477 nan 8.230 nan 0.000 0.405 179 S N -0.077 115.742 115.700 0.199 0.000 2.570 179 S HA 0.843 5.314 4.470 0.001 0.000 0.286 179 S C -1.020 173.805 174.600 0.375 0.000 1.099 179 S CA -0.639 57.691 58.200 0.217 0.000 0.913 179 S CB 1.714 64.979 63.200 0.109 0.000 1.085 179 S HN 0.858 nan 8.310 nan 0.000 0.480 180 S N 1.603 117.519 115.700 0.360 0.000 2.605 180 S HA 0.740 5.210 4.470 0.001 0.000 0.308 180 S C -0.514 174.385 174.600 0.499 0.000 1.113 180 S CA -0.588 57.877 58.200 0.442 0.000 1.049 180 S CB 0.373 63.810 63.200 0.395 0.000 1.001 180 S HN 0.812 nan 8.310 nan 0.000 0.480 181 V N 2.509 122.661 119.914 0.397 0.000 3.113 181 V HA 1.027 5.148 4.120 0.001 0.000 0.316 181 V C -0.666 175.379 176.094 -0.082 0.000 1.125 181 V CA -0.697 61.718 62.300 0.192 0.000 1.026 181 V CB 1.598 33.562 31.823 0.234 0.000 1.080 181 V HN 0.824 nan 8.190 nan 0.000 0.444 182 V N 1.439 121.170 119.914 -0.304 0.000 2.882 182 V HA 0.669 4.789 4.120 0.001 0.000 0.295 182 V C -0.325 175.549 176.094 -0.366 0.000 1.273 182 V CA 0.545 62.580 62.300 -0.442 0.000 0.949 182 V CB 2.351 33.647 31.823 -0.879 0.000 1.071 182 V HN 1.534 nan 8.190 nan 0.000 0.432 183 T N 4.113 118.522 114.554 -0.241 0.000 2.837 183 T HA 0.842 5.192 4.350 0.001 0.000 0.285 183 T C -0.244 174.325 174.700 -0.218 0.000 0.984 183 T CA -0.141 61.844 62.100 -0.191 0.000 1.049 183 T CB 1.430 70.245 68.868 -0.089 0.000 0.947 183 T HN 1.684 nan 8.240 nan 0.000 0.472 184 V N -1.184 118.601 119.914 -0.215 0.000 3.160 184 V HA 0.775 4.895 4.120 0.001 0.000 0.310 184 V C -3.263 172.782 176.094 -0.083 0.000 1.181 184 V CA -3.385 58.817 62.300 -0.164 0.000 1.047 184 V CB 1.524 33.185 31.823 -0.269 0.000 1.068 184 V HN 0.607 nan 8.190 nan 0.000 0.441 185 P HA 0.201 nan 4.420 nan 0.000 0.271 185 P C 1.011 178.315 177.300 0.007 0.000 1.233 185 P CA 0.420 63.517 63.100 -0.005 0.000 0.764 185 P CB 1.042 32.750 31.700 0.013 0.000 0.825 186 S N 1.664 117.363 115.700 -0.002 0.000 2.488 186 S HA -0.188 4.282 4.470 0.001 0.000 0.246 186 S C 1.588 176.204 174.600 0.027 0.000 0.992 186 S CA 1.532 59.736 58.200 0.007 0.000 0.963 186 S CB -1.105 62.096 63.200 0.002 0.000 0.754 186 S HN 0.489 nan 8.310 nan 0.000 0.519 187 S N 1.504 117.221 115.700 0.028 0.000 2.496 187 S HA 0.012 4.482 4.470 0.001 0.000 0.224 187 S C 1.846 176.475 174.600 0.048 0.000 0.996 187 S CA 0.525 58.744 58.200 0.032 0.000 0.927 187 S CB -0.602 62.612 63.200 0.023 0.000 0.774 187 S HN 0.763 nan 8.310 nan 0.000 0.524 188 S N 1.511 117.256 115.700 0.075 0.000 2.470 188 S HA 0.251 4.721 4.470 0.001 0.000 0.225 188 S C 0.639 175.324 174.600 0.141 0.000 1.006 188 S CA -0.382 57.885 58.200 0.111 0.000 0.934 188 S CB -0.826 62.486 63.200 0.187 0.000 0.778 188 S HN 0.509 nan 8.310 nan 0.000 0.517 189 L N 2.193 123.503 121.223 0.145 0.000 2.462 189 L HA 0.485 4.825 4.340 0.001 0.000 0.272 189 L C 1.561 178.481 176.870 0.084 0.000 1.166 189 L CA 0.556 55.486 54.840 0.149 0.000 0.880 189 L CB 0.244 42.369 42.059 0.110 0.000 1.142 189 L HN 0.516 nan 8.230 nan 0.000 0.473 190 G N 1.802 110.643 108.800 0.069 0.000 2.278 190 G HA2 -0.298 3.662 3.960 0.001 0.000 0.210 190 G HA3 -0.298 3.662 3.960 0.001 0.000 0.210 190 G C 0.728 175.638 174.900 0.018 0.000 1.000 190 G CA 0.454 45.578 45.100 0.039 0.000 0.635 190 G HN 0.685 nan 8.290 nan 0.000 0.495 191 T N -3.154 111.404 114.554 0.008 0.000 2.989 191 T HA 0.489 4.839 4.350 0.001 0.000 0.250 191 T C 0.679 175.345 174.700 -0.056 0.000 0.981 191 T CA 1.248 63.339 62.100 -0.015 0.000 0.980 191 T CB 0.614 69.478 68.868 -0.005 0.000 1.133 191 T HN 0.516 nan 8.240 nan 0.000 0.489 192 Q N 3.446 123.190 119.800 -0.094 0.000 2.307 192 Q HA 0.512 4.853 4.340 0.001 0.000 0.262 192 Q C -0.579 175.155 176.000 -0.442 0.000 0.961 192 Q CA -0.377 55.273 55.803 -0.256 0.000 0.882 192 Q CB 1.431 30.003 28.738 -0.276 0.000 1.264 192 Q HN 0.493 nan 8.270 nan 0.000 0.446 193 T N 1.522 115.841 114.554 -0.391 0.000 2.845 193 T HA 0.540 4.890 4.350 0.001 0.000 0.288 193 T C -0.665 173.767 174.700 -0.446 0.000 0.980 193 T CA -0.387 61.534 62.100 -0.299 0.000 1.071 193 T CB 0.418 69.221 68.868 -0.109 0.000 0.941 193 T HN 0.413 nan 8.240 nan 0.000 0.487 194 Y N 1.992 122.376 120.300 0.139 0.000 2.328 194 Y HA 0.602 5.153 4.550 0.001 0.000 0.333 194 Y C 0.033 176.116 175.900 0.304 0.000 0.958 194 Y CA -1.534 56.721 58.100 0.258 0.000 1.167 194 Y CB 1.220 39.826 38.460 0.244 0.000 1.151 194 Y HN 0.589 nan 8.280 nan 0.000 0.470 195 I N 4.055 124.853 120.570 0.380 0.000 2.439 195 I HA 0.330 4.500 4.170 0.001 0.000 0.285 195 I C -0.541 175.475 176.117 -0.169 0.000 1.021 195 I CA -0.935 60.434 61.300 0.114 0.000 1.091 195 I CB 1.214 39.235 38.000 0.035 0.000 1.242 195 I HN 0.633 nan 8.210 nan 0.000 0.439 196 c N 2.906 121.145 118.600 -0.603 0.000 2.452 196 c HA 0.518 5.088 4.570 0.001 0.000 0.379 196 c C 0.077 173.847 174.090 -0.533 0.000 1.275 196 c CA -0.766 54.881 56.329 -1.136 0.000 2.056 196 c CB -0.673 40.920 42.510 -1.528 0.000 2.506 196 c HN 0.798 nan 8.230 nan 0.000 0.560 197 N N 2.208 120.643 118.700 -0.441 0.000 2.527 197 N HA 0.512 5.253 4.740 0.001 0.000 0.236 197 N C -0.738 174.636 175.510 -0.227 0.000 0.999 197 N CA -0.448 52.453 53.050 -0.247 0.000 0.935 197 N CB 1.427 39.819 38.487 -0.159 0.000 1.132 197 N HN 0.646 nan 8.380 nan 0.000 0.511 198 V N 2.037 121.832 119.914 -0.199 0.000 2.539 198 V HA 0.407 4.528 4.120 0.001 0.000 0.292 198 V C 0.010 176.030 176.094 -0.124 0.000 1.045 198 V CA -0.630 61.567 62.300 -0.172 0.000 0.945 198 V CB 1.333 33.048 31.823 -0.180 0.000 0.993 198 V HN 0.699 nan 8.190 nan 0.000 0.464 199 N N 1.936 120.571 118.700 -0.108 0.000 2.397 199 N HA 0.315 5.055 4.740 0.001 0.000 0.291 199 N C -1.388 174.106 175.510 -0.026 0.000 1.065 199 N CA -0.446 52.566 53.050 -0.064 0.000 0.884 199 N CB 1.797 40.251 38.487 -0.056 0.000 1.551 199 N HN 0.942 nan 8.380 nan 0.000 0.487 200 H N 3.334 122.325 119.070 -0.133 0.000 2.448 200 H HA 0.206 4.762 4.556 0.001 0.000 0.237 200 H C 0.324 175.612 175.328 -0.067 0.000 1.391 200 H CA -0.249 55.720 56.048 -0.132 0.000 1.477 200 H CB 0.712 30.376 29.762 -0.164 0.000 1.520 200 H HN 0.518 nan 8.280 nan 0.000 0.502 201 K N 1.844 122.151 120.400 -0.155 0.000 2.074 201 K HA -0.127 4.193 4.320 0.001 0.000 0.209 201 K C -1.021 175.420 176.600 -0.266 0.000 1.048 201 K CA 1.605 57.793 56.287 -0.166 0.000 0.926 201 K CB -0.568 31.872 32.500 -0.101 0.000 0.713 201 K HN 0.445 nan 8.250 nan 0.000 0.444 202 P HA -0.182 nan 4.420 nan 0.000 0.218 202 P C 0.839 177.945 177.300 -0.323 0.000 1.146 202 P CA 1.607 64.475 63.100 -0.387 0.000 0.820 202 P CB 0.091 31.527 31.700 -0.440 0.000 0.778 203 S N -3.348 112.096 115.700 -0.425 0.000 2.663 203 S HA 0.187 4.658 4.470 0.001 0.000 0.243 203 S C 0.283 174.851 174.600 -0.053 0.000 1.009 203 S CA -0.549 57.586 58.200 -0.109 0.000 0.988 203 S CB -1.343 61.918 63.200 0.102 0.000 0.896 203 S HN 0.092 nan 8.310 nan 0.000 0.502 204 N N 1.082 119.726 118.700 -0.094 0.000 2.714 204 N HA -0.124 4.616 4.740 0.001 0.000 0.252 204 N C -1.135 174.362 175.510 -0.022 0.000 1.014 204 N CA 0.885 53.904 53.050 -0.051 0.000 0.735 204 N CB -1.096 37.371 38.487 -0.033 0.000 0.924 204 N HN 0.467 nan 8.380 nan 0.000 0.540 205 T N 0.968 115.517 114.554 -0.008 0.000 2.797 205 T HA 0.430 4.780 4.350 0.001 0.000 0.279 205 T C -0.021 174.671 174.700 -0.013 0.000 0.991 205 T CA -0.379 61.726 62.100 0.009 0.000 0.979 205 T CB 2.295 71.195 68.868 0.053 0.000 0.943 205 T HN 0.131 nan 8.240 nan 0.000 0.444 206 K N 2.916 123.298 120.400 -0.029 0.000 2.613 206 K HA 0.617 4.937 4.320 0.001 0.000 0.248 206 K C -1.725 174.842 176.600 -0.055 0.000 0.959 206 K CA -0.518 55.742 56.287 -0.045 0.000 0.855 206 K CB 1.137 33.613 32.500 -0.040 0.000 1.143 206 K HN 0.385 nan 8.250 nan 0.000 0.437 207 V N 3.123 122.991 119.914 -0.077 0.000 2.638 207 V HA 0.378 4.498 4.120 0.001 0.000 0.306 207 V C -1.044 174.987 176.094 -0.105 0.000 1.052 207 V CA -0.940 61.309 62.300 -0.085 0.000 0.885 207 V CB 2.038 33.801 31.823 -0.100 0.000 0.999 207 V HN 0.737 nan 8.190 nan 0.000 0.424 208 D N 3.502 123.849 120.400 -0.089 0.000 2.414 208 D HA 0.391 5.031 4.640 0.001 0.000 0.232 208 D C -0.460 175.791 176.300 -0.082 0.000 1.070 208 D CA -0.524 53.416 54.000 -0.099 0.000 0.839 208 D CB 2.395 43.153 40.800 -0.071 0.000 1.079 208 D HN 0.344 nan 8.370 nan 0.000 0.521 209 K N 1.701 122.039 120.400 -0.104 0.000 2.206 209 K HA 0.253 4.574 4.320 0.001 0.000 0.264 209 K C -0.546 176.047 176.600 -0.012 0.000 0.967 209 K CA -0.696 55.559 56.287 -0.053 0.000 0.844 209 K CB 1.310 33.776 32.500 -0.056 0.000 1.099 209 K HN 0.032 nan 8.250 nan 0.000 0.441 210 K N 3.419 123.840 120.400 0.036 0.000 2.248 210 K HA 0.288 4.608 4.320 0.001 0.000 0.281 210 K C -1.109 175.572 176.600 0.134 0.000 1.054 210 K CA -0.663 55.677 56.287 0.089 0.000 0.903 210 K CB 0.757 33.298 32.500 0.068 0.000 1.077 210 K HN 0.361 nan 8.250 nan 0.000 0.474 211 V N 5.262 125.309 119.914 0.221 0.000 2.407 211 V HA 0.335 4.456 4.120 0.001 0.000 0.278 211 V C -0.421 175.803 176.094 0.216 0.000 1.037 211 V CA -0.419 62.023 62.300 0.235 0.000 0.900 211 V CB 0.877 32.904 31.823 0.340 0.000 0.983 211 V HN 0.938 nan 8.190 nan 0.000 0.459 212 E N 4.451 124.744 120.200 0.155 0.000 2.407 212 E HA 0.565 4.915 4.350 0.001 0.000 0.279 212 E C -3.174 173.484 176.600 0.096 0.000 1.012 212 E CA -2.290 54.189 56.400 0.132 0.000 0.800 212 E CB 1.345 31.112 29.700 0.112 0.000 1.276 212 E HN 0.353 nan 8.360 nan 0.000 0.452 213 P HA -0.004 nan 4.420 nan 0.000 0.266 213 P C -0.732 176.599 177.300 0.052 0.000 1.195 213 P CA -0.283 62.853 63.100 0.059 0.000 0.768 213 P CB 0.416 32.147 31.700 0.052 0.000 0.838 214 K N 1.924 122.350 120.400 0.043 0.000 2.485 214 K HA 0.028 4.349 4.320 0.001 0.000 0.277 214 K C 1.012 177.632 176.600 0.033 0.000 0.990 214 K CA 0.669 56.978 56.287 0.038 0.000 0.994 214 K CB -0.262 32.256 32.500 0.030 0.000 0.906 214 K HN 0.323 nan 8.250 nan 0.000 0.488 215 S N 1.293 117.011 115.700 0.031 0.000 2.428 215 S HA -0.201 4.269 4.470 0.001 0.000 0.240 215 S C 0.884 175.498 174.600 0.023 0.000 1.036 215 S CA 1.213 59.429 58.200 0.027 0.000 1.009 215 S CB -1.007 62.208 63.200 0.024 0.000 0.803 215 S HN 0.779 nan 8.310 nan 0.000 0.486 216 C N -0.602 118.710 119.300 0.021 0.000 2.470 216 C HA 0.929 5.389 4.460 0.001 0.000 0.341 216 C C -0.023 174.977 174.990 0.018 0.000 1.190 216 C CA -0.340 58.688 59.018 0.018 0.000 1.904 216 C CB 0.851 28.600 27.740 0.015 0.000 2.354 216 C HN 0.543 nan 8.230 nan 0.000 0.509 217 D N 0.000 120.409 120.400 0.016 0.000 6.856 217 D HA 0.000 4.640 4.640 0.001 0.000 0.175 217 D CA 0.000 nan 54.000 nan 0.000 0.868 217 D CB 0.000 nan 40.800 nan 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683