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 1r3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N -0.425 119.493 119.914 0.008 0.000 4.955 2 V HA -0.315 3.805 4.120 0.000 0.000 0.387 2 V C 0.460 176.555 176.094 0.001 0.000 0.686 2 V CA 1.482 63.788 62.300 0.011 0.000 1.517 2 V CB -0.875 30.951 31.823 0.005 0.000 1.817 2 V HN 0.839 nan 8.190 nan 0.000 0.470 3 Q N 3.340 123.147 119.800 0.012 0.000 2.096 3 Q HA 0.307 4.647 4.340 0.000 0.000 0.197 3 Q C 0.735 176.725 176.000 -0.016 0.000 0.964 3 Q CA 1.516 57.318 55.803 -0.001 0.000 0.838 3 Q CB 0.454 29.203 28.738 0.019 0.000 0.906 3 Q HN 0.899 nan 8.270 nan 0.000 0.444 4 L N 1.386 122.603 121.223 -0.010 0.000 2.341 4 L HA 0.388 4.728 4.340 0.000 0.000 0.278 4 L C -0.469 176.386 176.870 -0.024 0.000 1.005 4 L CA -0.454 54.363 54.840 -0.038 0.000 0.818 4 L CB 1.865 43.883 42.059 -0.067 0.000 1.259 4 L HN -0.105 nan 8.230 nan 0.000 0.418 5 Q N 3.304 123.081 119.800 -0.039 0.000 2.325 5 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 5 Q C -1.370 174.611 176.000 -0.030 0.000 1.020 5 Q CA -0.608 55.179 55.803 -0.026 0.000 0.785 5 Q CB 2.786 31.508 28.738 -0.026 0.000 1.259 5 Q HN 0.532 nan 8.270 nan 0.000 0.452 6 Q N 2.144 121.936 119.800 -0.014 0.000 2.387 6 Q HA 0.542 4.882 4.340 0.000 0.000 0.273 6 Q C -2.399 173.598 176.000 -0.006 0.000 1.089 6 Q CA -2.250 53.552 55.803 -0.000 0.000 0.824 6 Q CB 1.943 30.695 28.738 0.023 0.000 1.367 6 Q HN 0.390 nan 8.270 nan 0.000 0.443 7 P HA -0.005 nan 4.420 nan 0.000 0.271 7 P C 0.339 177.621 177.300 -0.030 0.000 1.220 7 P CA 0.086 63.174 63.100 -0.020 0.000 0.768 7 P CB 0.964 32.654 31.700 -0.017 0.000 0.848 8 G N 2.538 111.308 108.800 -0.049 0.000 2.475 8 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 8 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 8 G C 0.513 175.368 174.900 -0.075 0.000 1.125 8 G CA 0.950 46.012 45.100 -0.064 0.000 0.755 8 G HN 0.893 nan 8.290 nan 0.000 0.565 9 A N -1.469 121.303 122.820 -0.080 0.000 2.609 9 A HA 0.737 5.057 4.320 0.000 0.000 0.291 9 A C -1.557 175.985 177.584 -0.069 0.000 1.096 9 A CA -0.648 51.339 52.037 -0.084 0.000 0.684 9 A CB 1.550 20.473 19.000 -0.130 0.000 1.282 9 A HN 0.004 nan 8.150 nan 0.000 0.412 10 E N 0.431 120.596 120.200 -0.059 0.000 2.343 10 E HA 0.326 4.676 4.350 0.000 0.000 0.288 10 E C -2.005 174.571 176.600 -0.039 0.000 0.907 10 E CA -0.540 55.833 56.400 -0.046 0.000 0.792 10 E CB 1.962 31.637 29.700 -0.042 0.000 1.275 10 E HN 0.534 nan 8.360 nan 0.000 0.402 11 L N 3.092 124.297 121.223 -0.029 0.000 2.289 11 L HA 0.561 4.901 4.340 0.000 0.000 0.285 11 L C -1.083 175.799 176.870 0.019 0.000 1.049 11 L CA -0.629 54.208 54.840 -0.005 0.000 0.804 11 L CB 1.499 43.571 42.059 0.020 0.000 1.195 11 L HN 0.303 nan 8.230 nan 0.000 0.428 12 V N 4.643 124.579 119.914 0.035 0.000 2.841 12 V HA 0.498 4.618 4.120 0.000 0.000 0.310 12 V C -0.364 175.764 176.094 0.056 0.000 1.090 12 V CA -1.075 61.244 62.300 0.032 0.000 0.930 12 V CB 2.164 33.992 31.823 0.008 0.000 1.014 12 V HN 0.709 nan 8.190 nan 0.000 0.425 13 K N 3.355 123.782 120.400 0.046 0.000 2.118 13 K HA 0.477 4.797 4.320 0.000 0.000 0.264 13 K C -2.662 173.960 176.600 0.037 0.000 1.000 13 K CA -1.649 54.668 56.287 0.050 0.000 0.929 13 K CB 0.626 33.149 32.500 0.039 0.000 1.021 13 K HN 0.332 nan 8.250 nan 0.000 0.463 14 P HA -0.134 nan 4.420 nan 0.000 0.267 14 P C 0.794 178.105 177.300 0.018 0.000 1.201 14 P CA 1.015 64.133 63.100 0.030 0.000 0.775 14 P CB 0.348 32.066 31.700 0.030 0.000 0.854 15 G N 0.516 109.324 108.800 0.013 0.000 2.382 15 G HA2 -0.334 3.626 3.960 0.000 0.000 0.259 15 G HA3 -0.334 3.626 3.960 0.000 0.000 0.259 15 G C 0.777 175.675 174.900 -0.003 0.000 1.009 15 G CA 0.594 45.696 45.100 0.004 0.000 0.625 15 G HN 0.849 nan 8.290 nan 0.000 0.541 16 A N -0.456 122.364 122.820 -0.000 0.000 2.238 16 A HA 0.755 5.075 4.320 0.000 0.000 0.276 16 A C 1.025 178.596 177.584 -0.021 0.000 1.464 16 A CA 1.704 53.736 52.037 -0.008 0.000 0.835 16 A CB 0.085 19.085 19.000 -0.001 0.000 1.277 16 A HN 2.145 nan 8.150 nan 0.000 0.534 17 S N -3.727 111.956 115.700 -0.030 0.000 2.588 17 S HA 0.565 5.035 4.470 0.000 0.000 0.269 17 S C -1.497 173.069 174.600 -0.057 0.000 1.157 17 S CA 0.108 58.278 58.200 -0.049 0.000 0.824 17 S CB 1.161 64.329 63.200 -0.052 0.000 1.126 17 S HN 2.138 nan 8.310 nan 0.000 0.464 18 V N 1.796 121.660 119.914 -0.084 0.000 3.147 18 V HA 0.743 4.863 4.120 0.000 0.000 0.299 18 V C -1.782 174.245 176.094 -0.112 0.000 1.302 18 V CA -0.667 61.581 62.300 -0.087 0.000 1.015 18 V CB 2.184 33.950 31.823 -0.095 0.000 1.086 18 V HN 1.093 nan 8.190 nan 0.000 0.437 19 K N 5.838 126.192 120.400 -0.078 0.000 2.507 19 K HA 0.638 4.958 4.320 0.000 0.000 0.253 19 K C -1.294 175.285 176.600 -0.034 0.000 0.969 19 K CA -0.603 55.649 56.287 -0.058 0.000 0.908 19 K CB 1.107 33.607 32.500 -0.000 0.000 1.127 19 K HN 0.720 nan 8.250 nan 0.000 0.437 20 L N 2.657 123.801 121.223 -0.132 0.000 2.399 20 L HA 0.421 4.761 4.340 0.000 0.000 0.266 20 L C 0.210 177.048 176.870 -0.053 0.000 1.114 20 L CA -0.674 54.106 54.840 -0.100 0.000 0.804 20 L CB 1.578 43.530 42.059 -0.177 0.000 1.146 20 L HN 0.744 nan 8.230 nan 0.000 0.451 21 S N -0.057 115.645 115.700 0.002 0.000 2.599 21 S HA 0.598 5.068 4.470 0.000 0.000 0.294 21 S C -0.963 173.639 174.600 0.003 0.000 1.094 21 S CA -0.832 57.270 58.200 -0.164 0.000 0.931 21 S CB 1.992 65.036 63.200 -0.260 0.000 1.093 21 S HN 0.691 nan 8.310 nan 0.000 0.488 22 c N 1.783 120.316 118.600 -0.112 0.000 2.571 22 c HA 0.826 5.396 4.570 0.000 0.000 0.343 22 c C -0.062 173.932 174.090 -0.160 0.000 1.082 22 c CA -0.010 56.265 56.329 -0.090 0.000 1.339 22 c CB -0.249 42.177 42.510 -0.140 0.000 1.893 22 c HN 1.238 nan 8.230 nan 0.000 0.445 23 K N 3.212 123.538 120.400 -0.123 0.000 2.213 23 K HA 0.885 5.205 4.320 0.000 0.000 0.270 23 K C -0.062 176.494 176.600 -0.073 0.000 1.002 23 K CA 0.289 56.518 56.287 -0.097 0.000 0.868 23 K CB 1.435 33.895 32.500 -0.067 0.000 1.093 23 K HN 1.541 nan 8.250 nan 0.000 0.454 24 A N 1.338 124.119 122.820 -0.064 0.000 2.330 24 A HA 0.895 5.215 4.320 0.000 0.000 0.329 24 A C 0.115 177.671 177.584 -0.046 0.000 1.135 24 A CA 0.081 52.085 52.037 -0.054 0.000 0.817 24 A CB 0.941 19.908 19.000 -0.054 0.000 1.269 24 A HN 1.638 nan 8.150 nan 0.000 0.469 25 S N -0.827 114.846 115.700 -0.046 0.000 2.638 25 S HA 0.940 5.410 4.470 0.000 0.000 0.274 25 S C 0.074 174.634 174.600 -0.066 0.000 1.157 25 S CA 0.001 58.168 58.200 -0.056 0.000 0.826 25 S CB 0.982 64.151 63.200 -0.052 0.000 1.139 25 S HN 2.785 nan 8.310 nan 0.000 0.474 26 G N 0.063 108.801 108.800 -0.104 0.000 2.500 26 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 26 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 26 G C -1.089 173.712 174.900 -0.166 0.000 1.283 26 G CA -0.811 44.196 45.100 -0.155 0.000 0.960 26 G HN 0.976 nan 8.290 nan 0.000 0.528 27 Y N 1.315 121.535 120.300 -0.134 0.000 2.650 27 Y HA 0.408 4.958 4.550 0.000 0.000 0.331 27 Y C 1.443 177.077 175.900 -0.443 0.000 1.165 27 Y CA 1.104 59.020 58.100 -0.306 0.000 1.473 27 Y CB 0.934 39.248 38.460 -0.244 0.000 1.224 27 Y HN 0.617 nan 8.280 nan 0.000 0.533 28 T N 4.852 119.189 114.554 -0.362 0.000 2.823 28 T HA 0.608 4.958 4.350 0.000 0.000 0.279 28 T C -0.778 173.591 174.700 -0.551 0.000 0.998 28 T CA -0.423 61.483 62.100 -0.324 0.000 0.994 28 T CB 0.340 69.120 68.868 -0.147 0.000 0.960 28 T HN 0.377 nan 8.240 nan 0.000 0.448 29 F N 1.123 121.093 119.950 0.034 0.000 2.782 29 F HA 0.562 5.089 4.527 0.000 0.000 0.366 29 F C 1.733 177.526 175.800 -0.012 0.000 1.171 29 F CA -0.985 57.022 58.000 0.012 0.000 1.064 29 F CB 1.238 40.243 39.000 0.008 0.000 1.449 29 F HN 0.523 nan 8.300 nan 0.000 0.520 30 T N -1.751 112.943 114.554 0.233 0.000 3.015 30 T HA -0.001 4.349 4.350 0.000 0.000 0.250 30 T C 1.740 176.456 174.700 0.028 0.000 1.057 30 T CA 1.161 63.311 62.100 0.084 0.000 1.066 30 T CB -0.312 68.599 68.868 0.072 0.000 0.959 30 T HN 0.524 nan 8.240 nan 0.000 0.488 31 S N 0.304 116.054 115.700 0.082 0.000 2.470 31 S HA 0.075 4.545 4.470 0.000 0.000 0.225 31 S C 0.383 175.034 174.600 0.086 0.000 1.006 31 S CA -0.173 58.071 58.200 0.073 0.000 0.934 31 S CB -0.374 62.862 63.200 0.061 0.000 0.778 31 S HN 0.355 nan 8.310 nan 0.000 0.517 32 D N 1.998 122.462 120.400 0.107 0.000 2.533 32 D HA 0.179 4.819 4.640 0.000 0.000 0.236 32 D C -1.039 175.232 176.300 -0.047 0.000 1.137 32 D CA 0.626 54.703 54.000 0.128 0.000 0.867 32 D CB 0.158 41.045 40.800 0.145 0.000 1.170 32 D HN 0.455 nan 8.370 nan 0.000 0.474 33 W N 2.370 123.696 121.300 0.044 0.000 2.573 33 W HA 0.418 5.078 4.660 0.000 0.000 0.326 33 W C -0.222 176.266 176.519 -0.051 0.000 1.049 33 W CA -0.779 56.557 57.345 -0.015 0.000 1.220 33 W CB 1.011 30.459 29.460 -0.020 0.000 1.373 33 W HN 0.086 nan 8.180 nan 0.000 0.507 34 I N 4.199 124.793 120.570 0.040 0.000 2.339 34 I HA 0.216 4.386 4.170 0.000 0.000 0.290 34 I C 0.177 176.182 176.117 -0.187 0.000 0.994 34 I CA -0.963 60.292 61.300 -0.075 0.000 1.191 34 I CB 0.522 38.477 38.000 -0.075 0.000 1.343 34 I HN 0.428 nan 8.210 nan 0.000 0.458 35 H N 4.451 123.369 119.070 -0.254 0.000 2.533 35 H HA 0.345 4.901 4.556 0.000 0.000 0.343 35 H C -1.289 173.669 175.328 -0.616 0.000 1.160 35 H CA -0.300 55.582 56.048 -0.277 0.000 1.218 35 H CB 1.968 31.520 29.762 -0.350 0.000 1.566 35 H HN 0.467 nan 8.280 nan 0.000 0.522 36 W N 1.087 122.275 121.300 -0.186 0.000 2.656 36 W HA 0.451 5.111 4.660 0.000 0.000 0.327 36 W C -0.898 175.574 176.519 -0.078 0.000 1.041 36 W CA -0.510 56.770 57.345 -0.107 0.000 1.229 36 W CB 1.561 30.968 29.460 -0.088 0.000 1.397 36 W HN 0.134 nan 8.180 nan 0.000 0.479 37 V N 3.517 123.594 119.914 0.271 0.000 2.483 37 V HA 0.337 4.457 4.120 0.000 0.000 0.297 37 V C -0.199 176.100 176.094 0.342 0.000 1.027 37 V CA -1.537 60.956 62.300 0.321 0.000 0.855 37 V CB 1.442 33.530 31.823 0.442 0.000 0.995 37 V HN 0.437 nan 8.190 nan 0.000 0.424 38 K N 4.224 124.743 120.400 0.198 0.000 2.172 38 K HA 0.574 4.894 4.320 0.000 0.000 0.276 38 K C -0.552 176.047 176.600 -0.003 0.000 1.013 38 K CA -0.444 55.793 56.287 -0.082 0.000 0.913 38 K CB 1.199 33.629 32.500 -0.117 0.000 1.055 38 K HN 0.769 nan 8.250 nan 0.000 0.461 39 Q N 4.479 124.223 119.800 -0.093 0.000 2.337 39 Q HA 0.238 4.578 4.340 0.000 0.000 0.260 39 Q C -1.304 174.659 176.000 -0.062 0.000 0.982 39 Q CA -0.693 55.130 55.803 0.032 0.000 0.734 39 Q CB 1.135 30.000 28.738 0.212 0.000 1.272 39 Q HN 0.596 nan 8.270 nan 0.000 0.461 40 R N 3.326 123.785 120.500 -0.069 0.000 2.582 40 R HA 0.342 4.682 4.340 0.000 0.000 0.271 40 R C -2.149 174.079 176.300 -0.120 0.000 1.078 40 R CA -1.629 54.366 56.100 -0.175 0.000 1.127 40 R CB 0.290 30.362 30.300 -0.380 0.000 1.038 40 R HN 0.488 nan 8.270 nan 0.000 0.500 41 P HA -0.096 nan 4.420 nan 0.000 0.261 41 P C 0.260 177.582 177.300 0.036 0.000 1.183 41 P CA 0.791 63.873 63.100 -0.030 0.000 0.761 41 P CB 0.500 32.184 31.700 -0.025 0.000 0.785 42 G N 1.605 110.471 108.800 0.109 0.000 2.160 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 42 G C -0.002 175.104 174.900 0.343 0.000 1.008 42 G CA -0.072 45.139 45.100 0.185 0.000 0.724 42 G HN 0.793 nan 8.290 nan 0.000 0.514 43 H N -1.099 117.983 119.070 0.020 0.000 2.855 43 H HA 0.593 5.149 4.556 0.000 0.000 0.363 43 H C 0.871 176.214 175.328 0.025 0.000 1.185 43 H CA -0.665 55.397 56.048 0.024 0.000 1.174 43 H CB 1.783 31.561 29.762 0.027 0.000 1.857 43 H HN 0.307 nan 8.280 nan 0.000 0.565 44 G N 0.170 109.046 108.800 0.126 0.000 2.525 44 G HA2 0.416 4.376 3.960 0.000 0.000 0.287 44 G HA3 0.416 4.376 3.960 0.000 0.000 0.287 44 G C -0.329 174.639 174.900 0.114 0.000 1.350 44 G CA -0.732 44.416 45.100 0.080 0.000 1.039 44 G HN 0.354 nan 8.290 nan 0.000 0.513 45 L N -0.365 120.919 121.223 0.101 0.000 2.395 45 L HA 0.475 4.815 4.340 0.000 0.000 0.269 45 L C 0.285 177.275 176.870 0.199 0.000 1.133 45 L CA -0.219 54.712 54.840 0.153 0.000 0.812 45 L CB 1.077 43.229 42.059 0.155 0.000 1.125 45 L HN 0.578 nan 8.230 nan 0.000 0.452 46 E N 1.633 121.976 120.200 0.238 0.000 2.281 46 E HA 0.126 4.476 4.350 0.000 0.000 0.266 46 E C -1.651 175.152 176.600 0.339 0.000 0.893 46 E CA -0.746 55.812 56.400 0.262 0.000 0.798 46 E CB 1.135 30.955 29.700 0.200 0.000 1.245 46 E HN 0.500 nan 8.360 nan 0.000 0.410 47 W N 6.719 128.139 121.300 0.199 0.000 2.308 47 W HA 0.174 4.834 4.660 0.000 0.000 0.324 47 W C 0.064 176.719 176.519 0.226 0.000 1.387 47 W CA 0.158 57.636 57.345 0.220 0.000 1.250 47 W CB 0.469 30.060 29.460 0.219 0.000 1.257 47 W HN 0.675 nan 8.180 nan 0.000 0.554 48 I N 4.444 124.842 120.570 -0.288 0.000 2.729 48 I HA 0.363 4.533 4.170 0.000 0.000 0.256 48 I C 1.449 177.178 176.117 -0.647 0.000 1.115 48 I CA 0.741 61.903 61.300 -0.229 0.000 1.446 48 I CB -0.406 37.603 38.000 0.014 0.000 1.176 48 I HN 0.530 nan 8.210 nan 0.000 0.446 49 G N 0.670 108.747 108.800 -1.204 0.000 2.428 49 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 49 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 49 G C -1.901 172.547 174.900 -0.754 0.000 1.303 49 G CA -0.458 43.909 45.100 -1.222 0.000 0.825 49 G HN 0.200 nan 8.290 nan 0.000 0.484 50 E N -1.492 118.512 120.200 -0.327 0.000 2.433 50 E HA 0.757 5.107 4.350 0.000 0.000 0.278 50 E C -1.848 174.766 176.600 0.023 0.000 0.976 50 E CA -1.019 55.332 56.400 -0.082 0.000 0.793 50 E CB 2.789 32.536 29.700 0.080 0.000 1.311 50 E HN 0.820 nan 8.360 nan 0.000 0.460 51 I N 1.782 122.415 120.570 0.104 0.000 2.775 51 I HA 0.377 4.547 4.170 0.000 0.000 0.295 51 I C -1.772 174.265 176.117 -0.133 0.000 1.287 51 I CA -1.232 60.097 61.300 0.049 0.000 1.029 51 I CB 2.041 40.059 38.000 0.030 0.000 1.282 51 I HN 0.734 nan 8.210 nan 0.000 0.426 52 I N 9.993 130.290 120.570 -0.454 0.000 2.313 52 I HA 0.478 4.648 4.170 0.000 0.000 0.286 52 I C -2.021 173.876 176.117 -0.366 0.000 1.091 52 I CA -2.271 58.505 61.300 -0.873 0.000 1.216 52 I CB 1.017 38.125 38.000 -1.486 0.000 1.434 52 I HN 0.405 nan 8.210 nan 0.000 0.487 53 P HA -0.209 nan 4.420 nan 0.000 0.217 53 P C 1.385 178.630 177.300 -0.092 0.000 1.158 53 P CA 1.650 64.686 63.100 -0.107 0.000 0.887 53 P CB 0.175 31.832 31.700 -0.071 0.000 0.792 54 S N -1.406 114.227 115.700 -0.111 0.000 2.534 54 S HA -0.242 4.228 4.470 0.000 0.000 0.217 54 S C 1.753 176.335 174.600 -0.030 0.000 1.097 54 S CA 1.370 59.538 58.200 -0.054 0.000 1.288 54 S CB -1.720 61.455 63.200 -0.041 0.000 1.109 54 S HN 0.127 nan 8.310 nan 0.000 0.398 55 Y N 2.086 122.305 120.300 -0.134 0.000 2.228 55 Y HA -0.126 4.424 4.550 0.000 0.000 0.285 55 Y C 1.763 177.613 175.900 -0.083 0.000 1.178 55 Y CA 1.414 59.457 58.100 -0.094 0.000 1.202 55 Y CB -0.686 37.716 38.460 -0.098 0.000 0.974 55 Y HN 0.580 nan 8.280 nan 0.000 0.527 56 G N 0.056 108.842 108.800 -0.022 0.000 2.132 56 G HA2 -0.307 3.653 3.960 0.000 0.000 0.234 56 G HA3 -0.307 3.653 3.960 0.000 0.000 0.234 56 G C 0.428 175.344 174.900 0.027 0.000 0.989 56 G CA 0.142 45.218 45.100 -0.040 0.000 0.676 56 G HN 0.449 nan 8.290 nan 0.000 0.522 57 R N 0.377 120.944 120.500 0.111 0.000 2.500 57 R HA 0.743 5.083 4.340 0.000 0.000 0.275 57 R C 0.022 176.391 176.300 0.115 0.000 1.051 57 R CA 0.451 56.657 56.100 0.177 0.000 1.088 57 R CB 1.077 31.556 30.300 0.298 0.000 1.063 57 R HN 0.836 nan 8.270 nan 0.000 0.511 58 A N 3.286 126.188 122.820 0.135 0.000 2.515 58 A HA 0.530 4.850 4.320 0.000 0.000 0.298 58 A C -1.484 176.094 177.584 -0.010 0.000 1.059 58 A CA -0.934 51.121 52.037 0.030 0.000 0.698 58 A CB 1.687 20.639 19.000 -0.079 0.000 1.289 58 A HN 0.796 nan 8.150 nan 0.000 0.404 59 N N 0.066 118.673 118.700 -0.155 0.000 2.229 59 N HA 0.643 5.383 4.740 0.000 0.000 0.298 59 N C -1.861 173.454 175.510 -0.325 0.000 1.114 59 N CA -0.069 52.964 53.050 -0.029 0.000 0.776 59 N CB 1.679 40.294 38.487 0.214 0.000 1.501 59 N HN 0.561 nan 8.380 nan 0.000 0.474 60 Y N -0.413 119.988 120.300 0.168 0.000 2.524 60 Y HA 0.281 4.831 4.550 0.000 0.000 0.344 60 Y C 0.576 176.617 175.900 0.235 0.000 1.012 60 Y CA -1.183 56.962 58.100 0.075 0.000 1.068 60 Y CB 0.977 39.455 38.460 0.029 0.000 1.249 60 Y HN 0.426 nan 8.280 nan 0.000 0.468 61 N N 1.861 120.774 118.700 0.354 0.000 2.400 61 N HA 0.041 4.781 4.740 0.000 0.000 0.278 61 N C 0.875 176.569 175.510 0.307 0.000 1.247 61 N CA 0.855 54.189 53.050 0.474 0.000 0.970 61 N CB 0.599 39.365 38.487 0.464 0.000 1.312 61 N HN 0.919 nan 8.380 nan 0.000 0.488 62 E N 3.289 123.654 120.200 0.274 0.000 2.463 62 E HA -0.185 4.165 4.350 0.000 0.000 0.201 62 E C 1.305 177.992 176.600 0.146 0.000 1.045 62 E CA 1.257 57.767 56.400 0.184 0.000 0.872 62 E CB -0.557 29.237 29.700 0.157 0.000 0.797 62 E HN 0.787 nan 8.360 nan 0.000 0.538 63 K N -0.678 119.819 120.400 0.163 0.000 2.228 63 K HA 0.174 4.494 4.320 0.000 0.000 0.202 63 K C 1.298 177.968 176.600 0.116 0.000 1.051 63 K CA 0.863 57.228 56.287 0.130 0.000 0.960 63 K CB -0.234 32.348 32.500 0.137 0.000 0.743 63 K HN 0.694 nan 8.250 nan 0.000 0.458 64 I N -2.877 117.771 120.570 0.130 0.000 2.750 64 I HA 0.303 4.473 4.170 0.000 0.000 0.308 64 I C -0.114 176.055 176.117 0.087 0.000 1.016 64 I CA -1.290 60.075 61.300 0.109 0.000 1.098 64 I CB 1.032 39.108 38.000 0.126 0.000 1.279 64 I HN -0.154 nan 8.210 nan 0.000 0.454 65 Q N 3.589 123.430 119.800 0.068 0.000 2.264 65 Q HA 0.047 4.387 4.340 0.000 0.000 0.296 65 Q C 0.081 176.100 176.000 0.032 0.000 1.103 65 Q CA 0.179 56.008 55.803 0.044 0.000 0.967 65 Q CB -0.218 28.543 28.738 0.039 0.000 1.090 65 Q HN 0.683 nan 8.270 nan 0.000 0.379 66 K N 2.083 122.486 120.400 0.004 0.000 2.402 66 K HA 0.085 4.405 4.320 0.000 0.000 0.285 66 K C 0.001 176.566 176.600 -0.059 0.000 1.054 66 K CA 0.351 56.613 56.287 -0.042 0.000 1.001 66 K CB 0.207 32.638 32.500 -0.115 0.000 0.946 66 K HN 0.714 nan 8.250 nan 0.000 0.473 67 K N 2.115 122.486 120.400 -0.048 0.000 2.520 67 K HA 0.194 4.514 4.320 0.000 0.000 0.206 67 K C -0.651 175.897 176.600 -0.085 0.000 1.122 67 K CA -0.289 55.966 56.287 -0.053 0.000 1.045 67 K CB 1.450 33.943 32.500 -0.011 0.000 0.932 67 K HN 0.588 nan 8.250 nan 0.000 0.571 68 A N 0.593 123.352 122.820 -0.101 0.000 2.386 68 A HA 0.778 5.098 4.320 0.000 0.000 0.308 68 A C -0.722 176.791 177.584 -0.118 0.000 1.128 68 A CA -0.442 51.538 52.037 -0.095 0.000 0.789 68 A CB 1.547 20.532 19.000 -0.025 0.000 1.325 68 A HN -0.019 nan 8.150 nan 0.000 0.437 69 T N 1.299 115.832 114.554 -0.035 0.000 3.071 69 T HA 0.505 4.855 4.350 0.000 0.000 0.311 69 T C -0.997 173.739 174.700 0.060 0.000 1.042 69 T CA -0.232 61.888 62.100 0.034 0.000 1.028 69 T CB 0.663 69.502 68.868 -0.049 0.000 1.068 69 T HN 0.494 nan 8.240 nan 0.000 0.451 70 L N 3.526 124.854 121.223 0.175 0.000 2.329 70 L HA 0.844 5.184 4.340 0.000 0.000 0.279 70 L C 0.545 177.457 176.870 0.070 0.000 1.014 70 L CA -0.807 54.052 54.840 0.032 0.000 0.814 70 L CB 1.917 43.956 42.059 -0.033 0.000 1.257 70 L HN 0.833 nan 8.230 nan 0.000 0.424 71 T N -0.511 114.095 114.554 0.088 0.000 2.812 71 T HA 0.920 5.270 4.350 0.000 0.000 0.294 71 T C -0.772 174.046 174.700 0.198 0.000 1.159 71 T CA -0.674 61.488 62.100 0.105 0.000 1.008 71 T CB 2.438 71.339 68.868 0.055 0.000 1.289 71 T HN 0.798 nan 8.240 nan 0.000 0.514 72 A N 0.019 122.942 122.820 0.172 0.000 2.588 72 A HA 0.779 5.099 4.320 0.000 0.000 0.290 72 A C -1.853 175.838 177.584 0.178 0.000 1.136 72 A CA -0.662 51.509 52.037 0.223 0.000 0.681 72 A CB 1.723 20.787 19.000 0.107 0.000 1.282 72 A HN 0.933 nan 8.150 nan 0.000 0.421 73 D N 0.164 120.680 120.400 0.195 0.000 2.389 73 D HA 0.430 5.070 4.640 0.000 0.000 0.256 73 D C 1.067 177.411 176.300 0.074 0.000 1.239 73 D CA 0.329 54.405 54.000 0.127 0.000 0.925 73 D CB 1.401 42.319 40.800 0.198 0.000 1.145 73 D HN 0.694 nan 8.370 nan 0.000 0.542 74 K N 1.904 122.323 120.400 0.032 0.000 2.144 74 K HA -0.230 4.090 4.320 0.000 0.000 0.209 74 K C 1.869 178.477 176.600 0.014 0.000 1.047 74 K CA 2.258 58.552 56.287 0.012 0.000 0.927 74 K CB -0.801 31.696 32.500 -0.004 0.000 0.716 74 K HN 0.429 nan 8.250 nan 0.000 0.454 75 S N 0.883 116.594 115.700 0.019 0.000 2.363 75 S HA -0.163 4.307 4.470 0.000 0.000 0.218 75 S C 2.285 176.898 174.600 0.021 0.000 1.035 75 S CA 2.415 60.624 58.200 0.016 0.000 1.043 75 S CB -0.570 62.638 63.200 0.014 0.000 0.986 75 S HN 0.917 nan 8.310 nan 0.000 0.423 76 S N 0.342 116.067 115.700 0.043 0.000 2.607 76 S HA 0.194 4.664 4.470 0.000 0.000 0.224 76 S C 0.656 175.274 174.600 0.030 0.000 0.969 76 S CA 0.731 58.958 58.200 0.044 0.000 0.927 76 S CB -0.389 62.860 63.200 0.081 0.000 0.772 76 S HN 0.626 nan 8.310 nan 0.000 0.533 77 S N 0.764 116.480 115.700 0.027 0.000 3.682 77 S HA -0.124 4.346 4.470 0.000 0.000 0.354 77 S C -0.080 174.515 174.600 -0.009 0.000 1.034 77 S CA 0.895 59.097 58.200 0.004 0.000 1.084 77 S CB -2.285 60.904 63.200 -0.017 0.000 0.903 77 S HN 0.769 nan 8.310 nan 0.000 0.470 78 T N 1.502 116.068 114.554 0.021 0.000 2.824 78 T HA 0.708 5.058 4.350 0.000 0.000 0.282 78 T C 0.103 174.735 174.700 -0.114 0.000 0.993 78 T CA 0.066 62.110 62.100 -0.093 0.000 0.967 78 T CB 1.834 70.641 68.868 -0.102 0.000 0.960 78 T HN 0.570 nan 8.240 nan 0.000 0.441 79 A N 2.951 125.646 122.820 -0.208 0.000 2.312 79 A HA 0.860 5.180 4.320 0.000 0.000 0.326 79 A C -1.067 176.367 177.584 -0.249 0.000 1.172 79 A CA -0.561 51.465 52.037 -0.019 0.000 0.821 79 A CB 0.313 19.403 19.000 0.151 0.000 1.166 79 A HN 0.710 nan 8.150 nan 0.000 0.493 80 F N 1.016 121.026 119.950 0.100 0.000 2.507 80 F HA 0.561 5.088 4.527 0.000 0.000 0.325 80 F C 0.156 175.784 175.800 -0.287 0.000 1.116 80 F CA -0.443 57.528 58.000 -0.049 0.000 0.930 80 F CB 2.260 41.223 39.000 -0.061 0.000 1.146 80 F HN 0.502 nan 8.300 nan 0.000 0.447 81 M N 3.904 123.220 119.600 -0.473 0.000 2.043 81 M HA 0.338 4.819 4.480 0.000 0.000 0.322 81 M C -1.009 175.037 176.300 -0.422 0.000 0.962 81 M CA -0.889 53.963 55.300 -0.747 0.000 0.927 81 M CB 1.169 32.761 32.600 -1.680 0.000 1.466 81 M HN 0.714 nan 8.290 nan 0.000 0.412 82 Q N 5.609 125.259 119.800 -0.252 0.000 2.361 82 Q HA 0.418 4.758 4.340 0.000 0.000 0.250 82 Q C -1.985 173.899 176.000 -0.194 0.000 1.023 82 Q CA 0.064 55.760 55.803 -0.178 0.000 0.915 82 Q CB 0.389 29.059 28.738 -0.113 0.000 1.238 82 Q HN 0.810 nan 8.270 nan 0.000 0.451 83 L N 3.640 124.733 121.223 -0.217 0.000 2.264 83 L HA 0.527 4.867 4.340 0.000 0.000 0.289 83 L C -0.269 176.524 176.870 -0.128 0.000 1.044 83 L CA -0.618 54.105 54.840 -0.196 0.000 0.807 83 L CB 1.294 43.187 42.059 -0.277 0.000 1.192 83 L HN 0.793 nan 8.230 nan 0.000 0.425 84 S N 0.441 116.084 115.700 -0.096 0.000 2.526 84 S HA 0.559 5.029 4.470 0.000 0.000 0.293 84 S C -0.008 174.564 174.600 -0.046 0.000 1.092 84 S CA -0.646 57.513 58.200 -0.068 0.000 0.980 84 S CB 1.872 65.031 63.200 -0.067 0.000 1.048 84 S HN 0.580 nan 8.310 nan 0.000 0.483 85 S N 1.105 116.785 115.700 -0.033 0.000 3.858 85 S HA -0.112 4.359 4.470 0.000 0.000 0.356 85 S C 0.239 174.835 174.600 -0.007 0.000 1.013 85 S CA 0.273 58.462 58.200 -0.018 0.000 1.083 85 S CB -2.184 61.005 63.200 -0.018 0.000 0.883 85 S HN 0.741 nan 8.310 nan 0.000 0.475 86 L N 0.916 122.135 121.223 -0.006 0.000 2.476 86 L HA 0.526 4.866 4.340 0.000 0.000 0.264 86 L C 1.259 178.143 176.870 0.024 0.000 1.224 86 L CA 0.443 55.290 54.840 0.011 0.000 0.821 86 L CB 0.376 42.440 42.059 0.008 0.000 1.101 86 L HN 0.611 nan 8.230 nan 0.000 0.488 87 T N -3.290 111.287 114.554 0.038 0.000 2.618 87 T HA 0.229 4.579 4.350 0.000 0.000 0.286 87 T C 0.761 175.492 174.700 0.052 0.000 1.027 87 T CA -0.137 61.987 62.100 0.040 0.000 1.063 87 T CB 1.109 69.998 68.868 0.035 0.000 1.440 87 T HN 0.375 nan 8.240 nan 0.000 0.505 88 S N 0.337 116.067 115.700 0.050 0.000 2.368 88 S HA 0.028 4.498 4.470 0.000 0.000 0.224 88 S C 2.569 177.197 174.600 0.047 0.000 1.029 88 S CA 1.866 60.098 58.200 0.054 0.000 0.988 88 S CB -1.049 62.181 63.200 0.050 0.000 0.838 88 S HN 0.921 nan 8.310 nan 0.000 0.462 89 E N 1.864 122.089 120.200 0.042 0.000 2.160 89 E HA -0.227 4.123 4.350 0.000 0.000 0.195 89 E C 1.376 178.005 176.600 0.049 0.000 0.991 89 E CA 1.539 57.961 56.400 0.036 0.000 0.810 89 E CB -0.817 28.908 29.700 0.042 0.000 0.742 89 E HN 0.552 nan 8.360 nan 0.000 0.466 90 D N 0.272 120.717 120.400 0.075 0.000 2.363 90 D HA 0.034 4.674 4.640 0.000 0.000 0.226 90 D C 0.009 176.413 176.300 0.172 0.000 1.020 90 D CA 0.315 54.394 54.000 0.132 0.000 0.892 90 D CB 0.155 41.026 40.800 0.117 0.000 0.900 90 D HN 0.257 nan 8.370 nan 0.000 0.531 91 S N 0.516 116.276 115.700 0.098 0.000 2.505 91 S HA 0.559 5.029 4.470 0.000 0.000 0.276 91 S C 0.278 174.888 174.600 0.018 0.000 1.274 91 S CA -0.458 57.796 58.200 0.090 0.000 1.053 91 S CB 1.615 64.853 63.200 0.062 0.000 0.919 91 S HN 0.348 nan 8.310 nan 0.000 0.490 92 A N 2.714 125.538 122.820 0.007 0.000 2.415 92 A HA 0.538 4.858 4.320 0.000 0.000 0.294 92 A C -1.380 176.091 177.584 -0.188 0.000 1.019 92 A CA -0.778 51.165 52.037 -0.157 0.000 0.603 92 A CB 0.309 19.121 19.000 -0.314 0.000 1.382 92 A HN 0.529 nan 8.150 nan 0.000 0.483 93 V N 0.830 120.597 119.914 -0.245 0.000 2.461 93 V HA 0.415 4.535 4.120 0.000 0.000 0.275 93 V C -1.065 174.789 176.094 -0.401 0.000 1.047 93 V CA 0.209 62.340 62.300 -0.281 0.000 0.955 93 V CB 0.443 32.047 31.823 -0.365 0.000 0.988 93 V HN 0.631 nan 8.190 nan 0.000 0.471 94 Y N 4.582 124.771 120.300 -0.184 0.000 2.356 94 Y HA 0.540 5.090 4.550 0.000 0.000 0.334 94 Y C -0.141 175.739 175.900 -0.034 0.000 0.958 94 Y CA -0.495 57.613 58.100 0.013 0.000 1.196 94 Y CB 0.915 39.462 38.460 0.146 0.000 1.137 94 Y HN 0.540 nan 8.280 nan 0.000 0.485 95 Y N 1.860 122.318 120.300 0.264 0.000 2.403 95 Y HA 0.556 5.106 4.550 0.000 0.000 0.323 95 Y C 0.454 176.310 175.900 -0.073 0.000 1.226 95 Y CA -1.075 57.127 58.100 0.170 0.000 1.235 95 Y CB 1.096 39.755 38.460 0.332 0.000 1.248 95 Y HN 0.612 nan 8.280 nan 0.000 0.489 96 c N 0.261 118.750 118.600 -0.185 0.000 2.626 96 c HA 1.015 5.585 4.570 0.000 0.000 0.310 96 c C -0.340 173.448 174.090 -0.504 0.000 1.191 96 c CA -0.861 54.992 56.329 -0.793 0.000 1.517 96 c CB 0.380 42.023 42.510 -1.445 0.000 2.102 96 c HN 1.048 nan 8.230 nan 0.000 0.479 97 A N 2.777 125.184 122.820 -0.689 0.000 2.532 97 A HA 0.950 5.270 4.320 0.000 0.000 0.290 97 A C -0.915 176.424 177.584 -0.408 0.000 1.143 97 A CA -0.772 50.844 52.037 -0.701 0.000 0.728 97 A CB 1.504 19.583 19.000 -1.536 0.000 1.317 97 A HN 1.096 nan 8.150 nan 0.000 0.414 98 R N 1.118 121.485 120.500 -0.223 0.000 2.437 98 R HA 0.446 4.786 4.340 0.000 0.000 0.310 98 R C -1.218 175.141 176.300 0.098 0.000 0.955 98 R CA -0.231 55.857 56.100 -0.018 0.000 0.851 98 R CB 1.229 31.532 30.300 0.006 0.000 1.161 98 R HN 0.803 nan 8.270 nan 0.000 0.446 99 E N 4.371 124.711 120.200 0.233 0.000 2.176 99 E HA 0.207 4.557 4.350 0.000 0.000 0.267 99 E C -0.390 176.298 176.600 0.145 0.000 0.893 99 E CA -0.685 55.826 56.400 0.186 0.000 0.761 99 E CB 1.083 31.004 29.700 0.368 0.000 1.133 99 E HN 0.531 nan 8.360 nan 0.000 0.409 100 R N 2.387 122.871 120.500 -0.026 0.000 2.823 100 R HA 0.116 4.456 4.340 0.000 0.000 0.250 100 R C 0.912 177.216 176.300 0.007 0.000 1.332 100 R CA 0.561 56.674 56.100 0.021 0.000 1.259 100 R CB -0.579 29.698 30.300 -0.039 0.000 1.225 100 R HN 0.851 nan 8.270 nan 0.000 0.545 101 G N 2.044 110.896 108.800 0.088 0.000 2.166 101 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 101 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 101 G C 0.035 174.863 174.900 -0.119 0.000 0.986 101 G CA 0.785 45.911 45.100 0.043 0.000 0.683 101 G HN 0.532 nan 8.290 nan 0.000 0.527 102 D N -1.817 118.445 120.400 -0.229 0.000 2.501 102 D HA 0.448 5.088 4.640 0.000 0.000 0.224 102 D C 1.658 177.779 176.300 -0.299 0.000 1.202 102 D CA 0.439 54.294 54.000 -0.242 0.000 0.829 102 D CB -0.155 40.529 40.800 -0.193 0.000 1.023 102 D HN 1.365 nan 8.370 nan 0.000 0.499 103 G N -0.054 108.533 108.800 -0.356 0.000 2.258 103 G HA2 -0.263 3.697 3.960 0.000 0.000 0.233 103 G HA3 -0.263 3.697 3.960 0.000 0.000 0.233 103 G C 0.035 174.656 174.900 -0.465 0.000 1.006 103 G CA 0.230 45.117 45.100 -0.354 0.000 0.620 103 G HN 0.539 nan 8.290 nan 0.000 0.511 104 Y N -0.686 119.409 120.300 -0.341 0.000 2.549 104 Y HA 0.781 5.331 4.550 0.000 0.000 0.339 104 Y C -0.120 175.584 175.900 -0.327 0.000 1.053 104 Y CA -3.067 54.770 58.100 -0.437 0.000 1.105 104 Y CB 0.854 39.188 38.460 -0.211 0.000 1.258 104 Y HN 0.020 nan 8.280 nan 0.000 0.478 105 F N 1.832 121.806 119.950 0.040 0.000 2.406 105 F HA 0.518 5.045 4.527 0.000 0.000 0.358 105 F C 1.195 177.040 175.800 0.076 0.000 1.161 105 F CA -0.548 57.356 58.000 -0.160 0.000 1.185 105 F CB 0.988 39.651 39.000 -0.561 0.000 1.421 105 F HN 0.902 nan 8.300 nan 0.000 0.576 106 A N 2.843 125.845 122.820 0.304 0.000 1.858 106 A HA -0.029 4.291 4.320 0.000 0.000 0.216 106 A C 0.843 178.580 177.584 0.255 0.000 1.190 106 A CA 1.552 53.785 52.037 0.327 0.000 0.617 106 A CB -0.340 18.841 19.000 0.303 0.000 0.827 106 A HN 0.497 nan 8.150 nan 0.000 0.443 107 V N -5.655 114.345 119.914 0.143 0.000 2.656 107 V HA 0.745 4.865 4.120 0.000 0.000 0.307 107 V C -1.241 174.881 176.094 0.046 0.000 1.051 107 V CA -1.343 61.053 62.300 0.160 0.000 0.893 107 V CB 1.127 33.015 31.823 0.110 0.000 0.999 107 V HN 0.407 nan 8.190 nan 0.000 0.426 108 W N 1.684 122.994 121.300 0.017 0.000 2.706 108 W HA 0.842 5.502 4.660 0.000 0.000 0.346 108 W C 0.717 177.236 176.519 0.001 0.000 1.071 108 W CA -0.171 57.163 57.345 -0.019 0.000 1.206 108 W CB 2.013 31.451 29.460 -0.037 0.000 1.413 108 W HN 1.014 nan 8.180 nan 0.000 0.542 109 G N 0.100 109.051 108.800 0.252 0.000 2.588 109 G HA2 0.450 4.410 3.960 0.000 0.000 0.281 109 G HA3 0.450 4.410 3.960 0.000 0.000 0.281 109 G C 0.505 175.553 174.900 0.247 0.000 1.236 109 G CA -0.138 45.054 45.100 0.153 0.000 0.969 109 G HN 0.712 nan 8.290 nan 0.000 0.504 110 A N -1.167 121.737 122.820 0.141 0.000 2.167 110 A HA 0.523 4.843 4.320 0.000 0.000 0.214 110 A C 1.496 179.120 177.584 0.067 0.000 1.151 110 A CA 1.334 53.447 52.037 0.127 0.000 0.735 110 A CB -0.932 18.099 19.000 0.051 0.000 0.802 110 A HN 2.550 nan 8.150 nan 0.000 0.467 111 G N -1.679 107.125 108.800 0.008 0.000 2.767 111 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 111 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 111 G C -0.366 174.443 174.900 -0.152 0.000 1.213 111 G CA -0.258 44.687 45.100 -0.260 0.000 0.803 111 G HN 0.606 nan 8.290 nan 0.000 0.603 112 T N 1.592 116.103 114.554 -0.072 0.000 2.756 112 T HA 0.588 4.938 4.350 0.000 0.000 0.290 112 T C 0.762 175.465 174.700 0.006 0.000 0.985 112 T CA 0.491 62.585 62.100 -0.009 0.000 0.955 112 T CB 1.385 70.287 68.868 0.058 0.000 0.930 112 T HN 1.332 nan 8.240 nan 0.000 0.451 113 T N 3.058 117.589 114.554 -0.038 0.000 2.723 113 T HA 0.392 4.742 4.350 0.000 0.000 0.297 113 T C -0.123 174.585 174.700 0.014 0.000 0.925 113 T CA -0.555 61.529 62.100 -0.025 0.000 1.030 113 T CB -0.228 68.596 68.868 -0.074 0.000 0.905 113 T HN 0.277 nan 8.240 nan 0.000 0.502 114 V N 6.389 126.365 119.914 0.105 0.000 2.364 114 V HA 0.491 4.611 4.120 0.000 0.000 0.272 114 V C 0.900 177.036 176.094 0.070 0.000 1.036 114 V CA -0.653 61.700 62.300 0.089 0.000 0.880 114 V CB 1.064 32.974 31.823 0.145 0.000 0.991 114 V HN 1.059 nan 8.190 nan 0.000 0.460 115 T N 4.185 118.746 114.554 0.011 0.000 2.797 115 T HA 0.666 5.016 4.350 0.000 0.000 0.279 115 T C -0.793 173.934 174.700 0.045 0.000 0.991 115 T CA -0.533 61.575 62.100 0.014 0.000 0.979 115 T CB 1.535 70.362 68.868 -0.067 0.000 0.943 115 T HN 0.284 nan 8.240 nan 0.000 0.444 116 V N 5.148 125.112 119.914 0.083 0.000 2.357 116 V HA 0.785 4.905 4.120 0.000 0.000 0.284 116 V C 0.013 176.189 176.094 0.137 0.000 1.018 116 V CA -0.382 61.975 62.300 0.095 0.000 0.841 116 V CB 0.689 32.556 31.823 0.075 0.000 0.991 116 V HN 1.249 nan 8.190 nan 0.000 0.437 117 S N 2.242 118.040 115.700 0.164 0.000 2.597 117 S HA 0.272 4.742 4.470 0.000 0.000 0.274 117 S C 0.392 175.081 174.600 0.149 0.000 1.132 117 S CA -0.005 58.301 58.200 0.177 0.000 0.835 117 S CB 1.503 64.880 63.200 0.294 0.000 1.092 117 S HN 0.882 nan 8.310 nan 0.000 0.457 118 S N 0.691 116.443 115.700 0.086 0.000 2.603 118 S HA 0.458 4.928 4.470 0.000 0.000 0.220 118 S C 1.145 175.770 174.600 0.042 0.000 0.967 118 S CA 0.124 58.358 58.200 0.057 0.000 0.920 118 S CB -0.757 62.458 63.200 0.025 0.000 0.773 118 S HN 1.442 nan 8.310 nan 0.000 0.529 119 A N 1.748 124.582 122.820 0.025 0.000 2.407 119 A HA 0.539 4.859 4.320 0.000 0.000 0.257 119 A C 0.513 178.125 177.584 0.048 0.000 1.131 119 A CA 0.301 52.272 52.037 -0.109 0.000 0.803 119 A CB -0.330 18.332 19.000 -0.563 0.000 1.083 119 A HN 0.841 nan 8.150 nan 0.000 0.512 120 K N -0.247 120.153 120.400 0.000 0.000 2.267 120 K HA 0.639 4.959 4.320 0.000 0.000 0.246 120 K C 0.070 176.840 176.600 0.284 0.000 0.954 120 K CA -0.106 56.259 56.287 0.131 0.000 0.824 120 K CB 0.580 33.115 32.500 0.058 0.000 1.167 120 K HN 0.891 nan 8.250 nan 0.000 0.431 121 T N 1.701 116.427 114.554 0.286 0.000 2.855 121 T HA 0.427 4.777 4.350 0.000 0.000 0.314 121 T C -0.063 174.802 174.700 0.274 0.000 1.077 121 T CA 0.296 62.592 62.100 0.327 0.000 1.095 121 T CB 0.415 69.410 68.868 0.212 0.000 0.987 121 T HN 0.618 nan 8.240 nan 0.000 0.546 122 T N 3.722 118.468 114.554 0.320 0.000 3.798 122 T HA 0.333 4.683 4.350 0.000 0.000 0.339 122 T C -2.781 172.015 174.700 0.161 0.000 0.967 122 T CA -0.899 61.328 62.100 0.212 0.000 1.046 122 T CB 1.796 70.769 68.868 0.176 0.000 1.092 122 T HN 0.367 nan 8.240 nan 0.000 0.465 123 P HA 0.278 nan 4.420 nan 0.000 0.270 123 P C -2.662 174.599 177.300 -0.066 0.000 1.223 123 P CA -1.206 61.921 63.100 0.044 0.000 0.785 123 P CB -0.050 31.709 31.700 0.098 0.000 0.923 124 P HA 0.163 nan 4.420 nan 0.000 0.278 124 P C -0.684 176.572 177.300 -0.074 0.000 1.266 124 P CA -0.349 62.731 63.100 -0.033 0.000 0.807 124 P CB 0.685 32.335 31.700 -0.083 0.000 1.094 125 S N -0.101 115.527 115.700 -0.119 0.000 2.530 125 S HA 0.342 4.812 4.470 0.000 0.000 0.322 125 S C -0.234 174.034 174.600 -0.554 0.000 1.085 125 S CA -0.599 57.389 58.200 -0.353 0.000 1.096 125 S CB 0.674 63.653 63.200 -0.369 0.000 0.988 125 S HN 0.168 nan 8.310 nan 0.000 0.466 126 V N 4.865 124.483 119.914 -0.493 0.000 2.348 126 V HA 0.361 4.481 4.120 0.000 0.000 0.270 126 V C -1.186 174.689 176.094 -0.364 0.000 1.037 126 V CA -0.601 61.489 62.300 -0.350 0.000 0.872 126 V CB -0.447 31.270 31.823 -0.176 0.000 1.002 126 V HN 0.731 nan 8.190 nan 0.000 0.464 127 Y N 6.755 127.089 120.300 0.055 0.000 2.331 127 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 127 Y C -1.775 174.171 175.900 0.076 0.000 0.992 127 Y CA -3.240 54.896 58.100 0.059 0.000 1.121 127 Y CB 1.364 39.858 38.460 0.056 0.000 1.184 127 Y HN 0.430 nan 8.280 nan 0.000 0.469 128 P HA 0.216 nan 4.420 nan 0.000 0.273 128 P C -0.897 176.516 177.300 0.189 0.000 1.250 128 P CA -0.135 63.082 63.100 0.195 0.000 0.793 128 P CB 1.500 33.307 31.700 0.179 0.000 1.011 129 L N 0.013 121.343 121.223 0.178 0.000 2.529 129 L HA 0.518 4.858 4.340 0.000 0.000 0.258 129 L C -0.054 176.875 176.870 0.098 0.000 1.032 129 L CA -0.662 54.257 54.840 0.132 0.000 0.899 129 L CB 1.346 43.480 42.059 0.125 0.000 1.174 129 L HN 0.361 nan 8.230 nan 0.000 0.458 130 A N 3.109 126.002 122.820 0.121 0.000 2.306 130 A HA 0.967 5.287 4.320 0.000 0.000 0.330 130 A C -2.360 175.290 177.584 0.110 0.000 1.146 130 A CA -1.329 50.792 52.037 0.140 0.000 0.827 130 A CB 0.581 19.759 19.000 0.298 0.000 1.178 130 A HN 0.394 nan 8.150 nan 0.000 0.490 131 P HA 0.335 nan 4.420 nan 0.000 0.272 131 P C 0.320 177.680 177.300 0.101 0.000 1.248 131 P CA 0.039 63.189 63.100 0.083 0.000 0.799 131 P CB 0.373 32.129 31.700 0.093 0.000 0.997 132 G N -0.940 107.902 108.800 0.071 0.000 2.412 132 G HA2 0.279 4.239 3.960 0.000 0.000 0.318 132 G HA3 0.279 4.239 3.960 0.000 0.000 0.318 132 G C 0.800 175.738 174.900 0.062 0.000 1.146 132 G CA -0.455 44.682 45.100 0.061 0.000 0.882 132 G HN 0.363 nan 8.290 nan 0.000 0.501 133 S N 0.817 116.549 115.700 0.054 0.000 2.441 133 S HA -0.163 4.307 4.470 0.000 0.000 0.242 133 S C 2.009 176.632 174.600 0.038 0.000 1.018 133 S CA 1.347 59.574 58.200 0.046 0.000 0.988 133 S CB 0.000 63.220 63.200 0.033 0.000 0.778 133 S HN 0.884 nan 8.310 nan 0.000 0.498 134 A N 0.192 123.032 122.820 0.034 0.000 2.577 134 A HA 0.702 5.022 4.320 0.000 0.000 0.280 134 A C 0.516 178.117 177.584 0.028 0.000 1.331 134 A CA -0.090 51.963 52.037 0.027 0.000 0.935 134 A CB -0.071 18.941 19.000 0.020 0.000 1.082 134 A HN 0.365 nan 8.150 nan 0.000 0.525 135 A N -0.139 122.703 122.820 0.037 0.000 2.273 135 A HA 0.672 4.992 4.320 0.000 0.000 0.315 135 A C 0.303 177.911 177.584 0.040 0.000 1.256 135 A CA 0.189 52.247 52.037 0.035 0.000 0.851 135 A CB 0.177 19.200 19.000 0.038 0.000 1.172 135 A HN 0.871 nan 8.150 nan 0.000 0.508 136 Q N 0.527 120.345 119.800 0.031 0.000 2.443 136 Q HA 0.675 5.015 4.340 0.000 0.000 0.232 136 Q C 0.267 176.287 176.000 0.033 0.000 1.026 136 Q CA 0.340 56.162 55.803 0.031 0.000 0.924 136 Q CB 0.114 28.866 28.738 0.023 0.000 1.256 136 Q HN 2.106 nan 8.270 nan 0.000 0.519 137 T N -0.993 113.583 114.554 0.036 0.000 2.909 137 T HA 0.698 5.048 4.350 0.000 0.000 0.299 137 T C 0.412 175.127 174.700 0.025 0.000 1.073 137 T CA 0.063 62.183 62.100 0.033 0.000 0.999 137 T CB 0.372 69.272 68.868 0.054 0.000 1.098 137 T HN 1.257 nan 8.240 nan 0.000 0.477 138 N N 0.078 118.787 118.700 0.015 0.000 2.477 138 N HA 0.488 5.228 4.740 0.000 0.000 0.284 138 N C 2.073 177.591 175.510 0.014 0.000 1.353 138 N CA 0.911 53.968 53.050 0.012 0.000 0.907 138 N CB -0.611 37.879 38.487 0.005 0.000 1.096 138 N HN 1.128 nan 8.380 nan 0.000 0.479 139 S N -1.459 114.246 115.700 0.008 0.000 2.428 139 S HA 0.096 4.566 4.470 0.000 0.000 0.230 139 S C 0.709 175.313 174.600 0.007 0.000 1.014 139 S CA 0.857 59.063 58.200 0.009 0.000 0.957 139 S CB -0.169 63.034 63.200 0.005 0.000 0.784 139 S HN 0.562 nan 8.310 nan 0.000 0.499 140 M N 1.117 120.715 119.600 -0.004 0.000 2.762 140 M HA 0.684 5.164 4.480 0.000 0.000 0.306 140 M C -0.472 175.812 176.300 -0.025 0.000 1.223 140 M CA -0.977 54.310 55.300 -0.021 0.000 0.896 140 M CB 1.570 34.146 32.600 -0.040 0.000 1.684 140 M HN 0.097 nan 8.290 nan 0.000 0.491 141 V N 0.101 119.978 119.914 -0.062 0.000 2.971 141 V HA 0.699 4.819 4.120 0.000 0.000 0.309 141 V C -1.278 174.703 176.094 -0.188 0.000 1.130 141 V CA -0.165 62.080 62.300 -0.092 0.000 0.964 141 V CB 2.507 34.294 31.823 -0.059 0.000 1.029 141 V HN 0.916 nan 8.190 nan 0.000 0.427 142 T N 7.716 122.152 114.554 -0.197 0.000 2.791 142 T HA 0.655 5.005 4.350 0.000 0.000 0.288 142 T C -0.401 174.121 174.700 -0.297 0.000 0.999 142 T CA -0.199 61.758 62.100 -0.237 0.000 0.952 142 T CB 0.730 69.514 68.868 -0.139 0.000 0.938 142 T HN 0.622 nan 8.240 nan 0.000 0.444 143 L N 1.786 122.761 121.223 -0.413 0.000 2.298 143 L HA 1.034 5.374 4.340 0.000 0.000 0.268 143 L C 0.721 177.408 176.870 -0.305 0.000 1.010 143 L CA -1.105 53.501 54.840 -0.390 0.000 0.812 143 L CB 1.677 43.399 42.059 -0.561 0.000 1.331 143 L HN 0.781 nan 8.230 nan 0.000 0.450 144 G N -1.049 107.706 108.800 -0.075 0.000 2.488 144 G HA2 0.530 4.490 3.960 0.000 0.000 0.301 144 G HA3 0.530 4.490 3.960 0.000 0.000 0.301 144 G C -1.912 173.238 174.900 0.417 0.000 1.339 144 G CA -0.196 44.979 45.100 0.124 0.000 0.803 144 G HN 1.007 nan 8.290 nan 0.000 0.482 145 c N -1.011 117.871 118.600 0.470 0.000 2.985 145 c HA 0.813 5.383 4.570 0.000 0.000 0.332 145 c C -0.987 173.248 174.090 0.242 0.000 1.164 145 c CA -1.062 55.454 56.329 0.312 0.000 1.347 145 c CB 0.657 43.291 42.510 0.206 0.000 1.764 145 c HN 1.257 nan 8.230 nan 0.000 0.489 146 L N 3.877 125.218 121.223 0.196 0.000 2.262 146 L HA 0.716 5.056 4.340 0.000 0.000 0.288 146 L C -0.473 176.474 176.870 0.130 0.000 1.035 146 L CA -0.077 54.875 54.840 0.187 0.000 0.820 146 L CB 1.193 43.385 42.059 0.223 0.000 1.204 146 L HN 0.716 nan 8.230 nan 0.000 0.424 147 V N 5.446 125.448 119.914 0.146 0.000 2.320 147 V HA 0.642 4.762 4.120 0.000 0.000 0.265 147 V C 0.516 176.738 176.094 0.213 0.000 1.048 147 V CA -0.091 62.296 62.300 0.145 0.000 0.865 147 V CB 0.119 32.050 31.823 0.181 0.000 1.043 147 V HN 0.829 nan 8.190 nan 0.000 0.474 148 K N 2.045 122.521 120.400 0.127 0.000 2.318 148 K HA 0.773 5.093 4.320 0.000 0.000 0.249 148 K C 0.680 177.321 176.600 0.068 0.000 0.942 148 K CA -0.457 55.888 56.287 0.096 0.000 0.808 148 K CB 1.739 34.327 32.500 0.146 0.000 1.189 148 K HN 1.887 nan 8.250 nan 0.000 0.428 149 G N 1.500 110.288 108.800 -0.021 0.000 2.417 149 G HA2 -0.005 3.955 3.960 0.000 0.000 0.291 149 G HA3 -0.005 3.955 3.960 0.000 0.000 0.291 149 G C -0.369 174.567 174.900 0.060 0.000 1.094 149 G CA 0.737 45.833 45.100 -0.007 0.000 1.146 149 G HN 2.163 nan 8.290 nan 0.000 0.519 150 Y N -1.722 118.606 120.300 0.047 0.000 2.588 150 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 150 Y C -0.906 175.153 175.900 0.264 0.000 1.065 150 Y CA -3.629 54.476 58.100 0.008 0.000 1.038 150 Y CB 1.373 39.678 38.460 -0.259 0.000 1.297 150 Y HN 0.687 nan 8.280 nan 0.000 0.467 151 F N 3.593 123.770 119.950 0.379 0.000 2.654 151 F HA 0.716 5.243 4.527 0.000 0.000 0.314 151 F C -3.135 172.924 175.800 0.431 0.000 1.116 151 F CA -1.813 56.443 58.000 0.426 0.000 1.017 151 F CB 2.508 41.621 39.000 0.188 0.000 1.285 151 F HN 0.484 nan 8.300 nan 0.000 0.448 152 P HA 0.281 nan 4.420 nan 0.000 0.314 152 P C -1.040 176.277 177.300 0.028 0.000 1.306 152 P CA -0.329 62.427 63.100 -0.574 0.000 0.782 152 P CB 1.465 32.648 31.700 -0.861 0.000 1.337 153 E N 0.231 120.364 120.200 -0.110 0.000 2.392 153 E HA 0.220 4.570 4.350 0.000 0.000 0.256 153 E C -1.772 174.768 176.600 -0.099 0.000 1.145 153 E CA -0.936 55.393 56.400 -0.119 0.000 0.929 153 E CB -0.010 29.503 29.700 -0.312 0.000 0.998 153 E HN 0.437 nan 8.360 nan 0.000 0.442 154 P HA 0.356 nan 4.420 nan 0.000 0.319 154 P C -1.065 176.165 177.300 -0.118 0.000 1.291 154 P CA -0.541 62.503 63.100 -0.093 0.000 0.817 154 P CB 1.295 32.942 31.700 -0.089 0.000 1.349 155 V N -4.388 115.429 119.914 -0.162 0.000 2.733 155 V HA 0.597 4.717 4.120 0.000 0.000 0.306 155 V C -0.646 175.378 176.094 -0.116 0.000 1.084 155 V CA -0.434 61.740 62.300 -0.211 0.000 0.905 155 V CB 1.109 32.650 31.823 -0.470 0.000 1.010 155 V HN 0.438 nan 8.190 nan 0.000 0.424 156 T N 4.011 118.507 114.554 -0.097 0.000 2.837 156 T HA 0.715 5.065 4.350 0.000 0.000 0.285 156 T C -0.325 174.328 174.700 -0.079 0.000 0.984 156 T CA -0.410 61.649 62.100 -0.068 0.000 1.049 156 T CB 1.636 70.467 68.868 -0.061 0.000 0.947 156 T HN 0.762 nan 8.240 nan 0.000 0.472 157 V N 3.776 123.656 119.914 -0.057 0.000 2.531 157 V HA 0.697 4.817 4.120 0.000 0.000 0.301 157 V C 0.186 176.225 176.094 -0.092 0.000 1.034 157 V CA -0.799 61.441 62.300 -0.100 0.000 0.865 157 V CB 1.991 33.788 31.823 -0.044 0.000 0.995 157 V HN 1.143 nan 8.190 nan 0.000 0.424 158 T N 0.272 114.700 114.554 -0.209 0.000 2.907 158 T HA 0.677 5.027 4.350 0.000 0.000 0.292 158 T C -1.427 173.064 174.700 -0.349 0.000 1.043 158 T CA -0.673 61.346 62.100 -0.134 0.000 1.003 158 T CB 1.715 70.538 68.868 -0.074 0.000 1.084 158 T HN 0.437 nan 8.240 nan 0.000 0.483 159 W N 1.823 123.110 121.300 -0.022 0.000 2.318 159 W HA 0.555 5.215 4.660 0.000 0.000 0.315 159 W C 0.083 176.595 176.519 -0.012 0.000 1.033 159 W CA -0.358 56.975 57.345 -0.020 0.000 1.275 159 W CB 0.481 29.919 29.460 -0.037 0.000 1.250 159 W HN 0.827 nan 8.180 nan 0.000 0.421 160 N N 2.085 120.844 118.700 0.099 0.000 2.814 160 N HA -0.217 4.523 4.740 0.000 0.000 0.247 160 N C 0.214 175.745 175.510 0.035 0.000 1.089 160 N CA 1.333 54.429 53.050 0.076 0.000 0.682 160 N CB -1.711 36.847 38.487 0.118 0.000 0.970 160 N HN 0.484 nan 8.380 nan 0.000 0.554 161 S N -2.723 112.971 115.700 -0.009 0.000 3.445 161 S HA -0.175 4.295 4.470 0.000 0.000 0.319 161 S C 1.439 176.040 174.600 0.002 0.000 1.209 161 S CA 1.965 60.155 58.200 -0.016 0.000 0.934 161 S CB -1.480 61.715 63.200 -0.008 0.000 0.999 161 S HN 1.736 nan 8.310 nan 0.000 0.582 162 G N -0.194 108.619 108.800 0.022 0.000 2.254 162 G HA2 -0.325 3.635 3.960 0.000 0.000 0.225 162 G HA3 -0.325 3.635 3.960 0.000 0.000 0.225 162 G C 0.935 175.862 174.900 0.046 0.000 1.003 162 G CA 0.773 45.894 45.100 0.035 0.000 0.622 162 G HN 1.674 nan 8.290 nan 0.000 0.507 163 S N -0.773 114.955 115.700 0.046 0.000 2.500 163 S HA 0.312 4.782 4.470 0.000 0.000 0.239 163 S C 0.826 175.457 174.600 0.053 0.000 0.989 163 S CA 1.396 59.622 58.200 0.043 0.000 0.951 163 S CB 0.217 63.442 63.200 0.041 0.000 0.759 163 S HN 1.056 nan 8.310 nan 0.000 0.523 164 L N 0.842 122.113 121.223 0.081 0.000 2.318 164 L HA 0.785 5.125 4.340 0.000 0.000 0.277 164 L C 0.551 177.470 176.870 0.081 0.000 1.008 164 L CA 0.301 55.190 54.840 0.081 0.000 0.846 164 L CB 0.891 43.028 42.059 0.130 0.000 1.220 164 L HN 0.183 nan 8.230 nan 0.000 0.423 165 S N 1.494 117.211 115.700 0.028 0.000 2.670 165 S HA 0.201 4.671 4.470 0.000 0.000 0.241 165 S C 0.865 175.441 174.600 -0.039 0.000 1.077 165 S CA 0.040 58.248 58.200 0.013 0.000 0.899 165 S CB 0.133 63.341 63.200 0.014 0.000 0.835 165 S HN 0.466 nan 8.310 nan 0.000 0.481 166 S N 1.665 117.335 115.700 -0.049 0.000 2.465 166 S HA 0.476 4.946 4.470 0.000 0.000 0.280 166 S C 1.136 175.650 174.600 -0.144 0.000 1.232 166 S CA 0.595 58.748 58.200 -0.078 0.000 1.066 166 S CB 0.326 63.494 63.200 -0.055 0.000 0.929 166 S HN 1.484 nan 8.310 nan 0.000 0.494 167 G N 2.387 111.068 108.800 -0.198 0.000 2.134 167 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 167 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 167 G C -0.107 174.493 174.900 -0.501 0.000 0.993 167 G CA -0.284 44.625 45.100 -0.318 0.000 0.669 167 G HN 0.668 nan 8.290 nan 0.000 0.519 168 V N 2.054 121.715 119.914 -0.420 0.000 2.532 168 V HA 0.769 4.889 4.120 0.000 0.000 0.295 168 V C -0.004 175.868 176.094 -0.370 0.000 1.041 168 V CA -0.810 61.238 62.300 -0.420 0.000 0.926 168 V CB 1.661 33.387 31.823 -0.163 0.000 0.992 168 V HN 0.363 nan 8.190 nan 0.000 0.457 169 H N 1.549 120.501 119.070 -0.198 0.000 2.806 169 H HA 0.596 5.152 4.556 0.000 0.000 0.367 169 H C -0.780 174.346 175.328 -0.335 0.000 1.136 169 H CA -0.789 55.061 56.048 -0.330 0.000 1.178 169 H CB 2.287 31.733 29.762 -0.528 0.000 1.718 169 H HN 0.574 nan 8.280 nan 0.000 0.540 170 T N 3.640 118.049 114.554 -0.241 0.000 3.008 170 T HA 0.275 4.625 4.350 0.000 0.000 0.328 170 T C -0.111 174.463 174.700 -0.210 0.000 1.020 170 T CA -0.649 61.379 62.100 -0.119 0.000 1.043 170 T CB -0.134 68.753 68.868 0.032 0.000 1.010 170 T HN 0.176 nan 8.240 nan 0.000 0.466 171 F N 3.101 123.113 119.950 0.102 0.000 2.572 171 F HA 0.298 4.825 4.527 0.000 0.000 0.370 171 F C -1.652 174.190 175.800 0.069 0.000 1.103 171 F CA -2.013 56.028 58.000 0.068 0.000 1.286 171 F CB -0.347 38.690 39.000 0.062 0.000 1.105 171 F HN 0.283 nan 8.300 nan 0.000 0.583 172 P HA 0.038 nan 4.420 nan 0.000 0.264 172 P C -0.469 176.922 177.300 0.151 0.000 1.183 172 P CA 0.028 63.205 63.100 0.127 0.000 0.763 172 P CB 0.412 32.172 31.700 0.099 0.000 0.807 173 A N 3.040 125.932 122.820 0.121 0.000 2.455 173 A HA 0.342 4.662 4.320 0.000 0.000 0.244 173 A C -0.115 177.568 177.584 0.166 0.000 1.099 173 A CA 0.177 52.299 52.037 0.140 0.000 0.786 173 A CB 0.113 19.156 19.000 0.071 0.000 1.051 173 A HN 0.386 nan 8.150 nan 0.000 0.508 174 V N 0.687 120.723 119.914 0.204 0.000 2.841 174 V HA 0.519 4.639 4.120 0.000 0.000 0.310 174 V C -0.294 175.916 176.094 0.193 0.000 1.090 174 V CA -0.471 61.936 62.300 0.178 0.000 0.930 174 V CB 1.606 33.483 31.823 0.090 0.000 1.014 174 V HN 0.899 nan 8.190 nan 0.000 0.425 175 L N 3.702 124.991 121.223 0.108 0.000 2.334 175 L HA 0.825 5.165 4.340 0.000 0.000 0.270 175 L C -0.910 175.896 176.870 -0.108 0.000 1.018 175 L CA -0.084 54.679 54.840 -0.129 0.000 0.811 175 L CB 1.850 43.786 42.059 -0.205 0.000 1.271 175 L HN 0.928 nan 8.230 nan 0.000 0.443 176 Q N 2.882 122.580 119.800 -0.170 0.000 2.676 176 Q HA 0.393 4.733 4.340 0.000 0.000 0.223 176 Q C -0.509 175.406 176.000 -0.141 0.000 0.807 176 Q CA -0.046 55.687 55.803 -0.117 0.000 1.097 176 Q CB 0.333 29.025 28.738 -0.075 0.000 1.602 176 Q HN 1.066 nan 8.270 nan 0.000 0.514 177 S N 0.523 116.142 115.700 -0.135 0.000 3.783 177 S HA 0.043 4.513 4.470 0.000 0.000 0.360 177 S C 0.703 175.177 174.600 -0.209 0.000 1.006 177 S CA 1.549 59.665 58.200 -0.141 0.000 1.115 177 S CB -2.675 60.462 63.200 -0.106 0.000 0.893 177 S HN 2.378 nan 8.310 nan 0.000 0.475 178 D N -1.646 118.586 120.400 -0.280 0.000 2.699 178 D HA 0.095 4.735 4.640 0.000 0.000 0.239 178 D C 0.046 176.081 176.300 -0.442 0.000 1.136 178 D CA 1.456 55.183 54.000 -0.455 0.000 0.668 178 D CB -1.944 38.543 40.800 -0.522 0.000 1.060 178 D HN 2.006 nan 8.370 nan 0.000 0.429 179 L N -1.024 119.977 121.223 -0.370 0.000 2.614 179 L HA 0.552 4.892 4.340 0.000 0.000 0.264 179 L C -0.368 176.280 176.870 -0.371 0.000 0.940 179 L CA -1.069 53.610 54.840 -0.269 0.000 0.903 179 L CB 1.935 43.898 42.059 -0.161 0.000 1.306 179 L HN 0.348 nan 8.230 nan 0.000 0.410 180 Y N 1.083 121.229 120.300 -0.255 0.000 2.326 180 Y HA 0.662 5.212 4.550 0.000 0.000 0.324 180 Y C 0.539 176.014 175.900 -0.707 0.000 1.291 180 Y CA -0.135 57.664 58.100 -0.501 0.000 1.348 180 Y CB 1.916 39.968 38.460 -0.680 0.000 1.294 180 Y HN 0.381 nan 8.280 nan 0.000 0.525 181 T N 3.136 117.543 114.554 -0.245 0.000 2.982 181 T HA 0.612 4.962 4.350 0.000 0.000 0.321 181 T C -1.653 173.079 174.700 0.054 0.000 1.229 181 T CA -0.749 61.281 62.100 -0.117 0.000 1.044 181 T CB 1.517 70.370 68.868 -0.025 0.000 1.184 181 T HN 0.513 nan 8.240 nan 0.000 0.477 182 L N -0.871 120.450 121.223 0.163 0.000 2.720 182 L HA 1.019 5.359 4.340 0.000 0.000 0.261 182 L C -1.113 175.900 176.870 0.238 0.000 1.046 182 L CA -0.682 54.291 54.840 0.221 0.000 0.886 182 L CB 1.578 43.801 42.059 0.273 0.000 1.493 182 L HN 0.548 nan 8.230 nan 0.000 0.407 183 S N -0.266 115.613 115.700 0.298 0.000 2.569 183 S HA 0.872 5.342 4.470 0.000 0.000 0.280 183 S C -1.317 173.557 174.600 0.456 0.000 1.111 183 S CA -0.497 57.901 58.200 0.331 0.000 0.887 183 S CB 1.821 65.179 63.200 0.263 0.000 1.095 183 S HN 0.959 nan 8.310 nan 0.000 0.476 184 S N 1.262 117.213 115.700 0.419 0.000 2.536 184 S HA 0.786 5.256 4.470 0.000 0.000 0.287 184 S C -0.894 173.938 174.600 0.386 0.000 1.101 184 S CA -0.487 57.961 58.200 0.414 0.000 0.950 184 S CB 1.285 64.774 63.200 0.481 0.000 1.056 184 S HN 0.840 nan 8.310 nan 0.000 0.481 185 S N 2.645 118.445 115.700 0.167 0.000 2.566 185 S HA 0.866 5.336 4.470 0.000 0.000 0.298 185 S C -0.943 173.318 174.600 -0.565 0.000 1.083 185 S CA -0.635 57.508 58.200 -0.096 0.000 0.978 185 S CB 1.552 64.812 63.200 0.099 0.000 1.073 185 S HN 1.134 nan 8.310 nan 0.000 0.491 186 V N 1.426 120.852 119.914 -0.814 0.000 2.925 186 V HA 0.838 4.958 4.120 0.000 0.000 0.311 186 V C -1.242 174.502 176.094 -0.584 0.000 1.104 186 V CA -0.106 61.627 62.300 -0.945 0.000 0.954 186 V CB 2.292 33.172 31.823 -1.571 0.000 1.022 186 V HN 1.151 nan 8.190 nan 0.000 0.427 187 T N 5.125 119.410 114.554 -0.449 0.000 2.928 187 T HA 0.701 5.051 4.350 0.000 0.000 0.296 187 T C -0.744 173.816 174.700 -0.232 0.000 1.000 187 T CA -0.205 61.711 62.100 -0.306 0.000 0.989 187 T CB 1.379 70.105 68.868 -0.236 0.000 1.005 187 T HN 1.257 nan 8.240 nan 0.000 0.442 188 V N 1.205 121.006 119.914 -0.188 0.000 3.167 188 V HA 0.858 4.978 4.120 0.000 0.000 0.310 188 V C -3.195 172.865 176.094 -0.057 0.000 1.207 188 V CA -3.360 58.874 62.300 -0.109 0.000 1.059 188 V CB 1.805 33.575 31.823 -0.088 0.000 1.079 188 V HN 0.482 nan 8.190 nan 0.000 0.446 189 P HA 0.312 nan 4.420 nan 0.000 0.271 189 P C 0.742 178.068 177.300 0.044 0.000 1.216 189 P CA 0.299 63.404 63.100 0.008 0.000 0.776 189 P CB 1.061 32.770 31.700 0.015 0.000 0.881 190 S N 1.861 117.591 115.700 0.049 0.000 2.365 190 S HA -0.214 4.256 4.470 0.000 0.000 0.225 190 S C 1.989 176.663 174.600 0.124 0.000 1.039 190 S CA 2.230 60.487 58.200 0.095 0.000 1.033 190 S CB -1.055 62.188 63.200 0.073 0.000 0.887 190 S HN 0.711 nan 8.310 nan 0.000 0.447 191 S N 2.569 118.317 115.700 0.080 0.000 2.372 191 S HA -0.210 4.260 4.470 0.000 0.000 0.227 191 S C 1.969 176.623 174.600 0.090 0.000 1.044 191 S CA 1.701 59.942 58.200 0.069 0.000 1.050 191 S CB -1.152 62.074 63.200 0.044 0.000 0.901 191 S HN 0.687 nan 8.310 nan 0.000 0.447 192 S N -1.040 114.721 115.700 0.102 0.000 2.528 192 S HA -0.045 4.425 4.470 0.000 0.000 0.244 192 S C -0.004 174.726 174.600 0.217 0.000 0.982 192 S CA 0.212 58.486 58.200 0.122 0.000 0.953 192 S CB -0.673 62.587 63.200 0.099 0.000 0.754 192 S HN 0.746 nan 8.310 nan 0.000 0.529 193 W N 1.519 122.823 121.300 0.007 0.000 2.785 193 W HA 0.576 5.236 4.660 0.000 0.000 0.333 193 W C -2.930 173.597 176.519 0.013 0.000 1.062 193 W CA -2.164 55.188 57.345 0.013 0.000 1.233 193 W CB 1.723 31.190 29.460 0.010 0.000 1.413 193 W HN -0.125 nan 8.180 nan 0.000 0.489 194 P HA 0.023 nan 4.420 nan 0.000 0.261 194 P C 1.420 178.580 177.300 -0.233 0.000 1.352 194 P CA 0.468 63.084 63.100 -0.806 0.000 0.891 194 P CB 0.744 31.798 31.700 -1.077 0.000 1.383 195 S N 0.510 116.147 115.700 -0.106 0.000 2.407 195 S HA -0.179 4.291 4.470 0.000 0.000 0.235 195 S C 0.614 175.220 174.600 0.010 0.000 1.036 195 S CA 1.317 59.495 58.200 -0.037 0.000 1.013 195 S CB -0.424 62.773 63.200 -0.004 0.000 0.820 195 S HN 0.265 nan 8.310 nan 0.000 0.476 196 E N 1.700 121.939 120.200 0.064 0.000 2.267 196 E HA 0.258 4.608 4.350 0.000 0.000 0.248 196 E C -0.305 176.394 176.600 0.164 0.000 0.899 196 E CA -0.325 56.132 56.400 0.094 0.000 0.764 196 E CB 1.573 31.331 29.700 0.096 0.000 1.227 196 E HN 0.342 nan 8.360 nan 0.000 0.421 197 T N 0.610 115.245 114.554 0.135 0.000 2.898 197 T HA -0.007 4.343 4.350 0.000 0.000 0.331 197 T C -0.010 174.840 174.700 0.251 0.000 1.085 197 T CA -0.024 62.192 62.100 0.193 0.000 1.129 197 T CB 0.311 69.254 68.868 0.125 0.000 1.054 197 T HN 0.150 nan 8.240 nan 0.000 0.540 198 V N 4.829 124.936 119.914 0.322 0.000 2.488 198 V HA 0.433 4.553 4.120 0.000 0.000 0.293 198 V C 0.046 176.323 176.094 0.305 0.000 1.027 198 V CA -0.791 61.691 62.300 0.305 0.000 0.862 198 V CB 1.980 33.956 31.823 0.255 0.000 1.008 198 V HN 1.168 nan 8.190 nan 0.000 0.428 199 T N 3.246 117.926 114.554 0.211 0.000 2.856 199 T HA 0.404 4.754 4.350 0.000 0.000 0.283 199 T C -0.237 174.355 174.700 -0.180 0.000 1.008 199 T CA -0.435 61.702 62.100 0.061 0.000 0.997 199 T CB 1.518 70.397 68.868 0.019 0.000 0.992 199 T HN 0.894 nan 8.240 nan 0.000 0.454 200 c N 3.480 121.788 118.600 -0.486 0.000 2.273 200 c HA 0.641 5.211 4.570 0.000 0.000 0.328 200 c C -0.073 173.688 174.090 -0.548 0.000 1.275 200 c CA -1.145 54.550 56.329 -1.056 0.000 1.704 200 c CB -1.566 39.987 42.510 -1.596 0.000 2.326 200 c HN 0.879 nan 8.230 nan 0.000 0.517 201 N N 2.668 121.086 118.700 -0.469 0.000 2.455 201 N HA 0.567 5.307 4.740 0.000 0.000 0.280 201 N C -0.999 174.357 175.510 -0.258 0.000 1.055 201 N CA -0.463 52.426 53.050 -0.269 0.000 0.961 201 N CB 1.636 40.011 38.487 -0.186 0.000 1.121 201 N HN 0.616 nan 8.380 nan 0.000 0.476 202 V N 1.507 121.309 119.914 -0.187 0.000 2.398 202 V HA 0.586 4.706 4.120 0.000 0.000 0.282 202 V C -0.385 175.642 176.094 -0.111 0.000 1.014 202 V CA -0.778 61.428 62.300 -0.157 0.000 0.838 202 V CB 0.978 32.709 31.823 -0.154 0.000 1.018 202 V HN 0.822 nan 8.190 nan 0.000 0.432 203 A N 3.079 125.840 122.820 -0.099 0.000 2.301 203 A HA 0.660 4.980 4.320 0.000 0.000 0.312 203 A C -0.188 177.366 177.584 -0.049 0.000 1.182 203 A CA -0.371 51.624 52.037 -0.070 0.000 0.826 203 A CB 0.406 19.362 19.000 -0.073 0.000 1.134 203 A HN 0.955 nan 8.150 nan 0.000 0.501 204 H N 4.233 123.214 119.070 -0.149 0.000 2.423 204 H HA 0.270 4.826 4.556 0.000 0.000 0.237 204 H C -2.250 173.007 175.328 -0.117 0.000 1.391 204 H CA -1.748 54.193 56.048 -0.178 0.000 1.453 204 H CB 1.097 30.741 29.762 -0.197 0.000 1.484 204 H HN 0.392 nan 8.280 nan 0.000 0.505 205 P HA -0.240 nan 4.420 nan 0.000 0.220 205 P C 1.470 178.559 177.300 -0.352 0.000 1.155 205 P CA 2.336 65.269 63.100 -0.279 0.000 0.880 205 P CB 0.135 31.721 31.700 -0.190 0.000 0.790 206 A N -0.691 121.805 122.820 -0.541 0.000 2.084 206 A HA -0.171 4.149 4.320 0.000 0.000 0.221 206 A C 1.981 179.404 177.584 -0.268 0.000 1.161 206 A CA 2.237 54.051 52.037 -0.371 0.000 0.653 206 A CB -1.103 17.703 19.000 -0.323 0.000 0.802 206 A HN 0.393 nan 8.150 nan 0.000 0.457 207 S N -1.885 113.605 115.700 -0.350 0.000 2.780 207 S HA 0.258 4.728 4.470 0.000 0.000 0.248 207 S C 0.373 174.929 174.600 -0.074 0.000 1.036 207 S CA 0.727 58.868 58.200 -0.099 0.000 1.061 207 S CB -0.730 62.516 63.200 0.078 0.000 1.037 207 S HN 1.400 nan 8.310 nan 0.000 0.584 208 S N 1.262 116.883 115.700 -0.131 0.000 3.386 208 S HA -0.134 4.336 4.470 0.000 0.000 0.403 208 S C 0.126 174.703 174.600 -0.038 0.000 0.893 208 S CA 0.581 58.733 58.200 -0.081 0.000 1.336 208 S CB -2.983 60.184 63.200 -0.055 0.000 0.925 208 S HN 1.558 nan 8.310 nan 0.000 0.589 209 T N -3.653 110.885 114.554 -0.026 0.000 3.298 209 T HA 0.662 5.012 4.350 0.000 0.000 0.318 209 T C -0.303 174.395 174.700 -0.004 0.000 1.165 209 T CA -0.128 61.975 62.100 0.006 0.000 1.557 209 T CB 0.790 69.689 68.868 0.052 0.000 0.898 209 T HN 1.124 nan 8.240 nan 0.000 0.585 210 K N 1.368 121.752 120.400 -0.026 0.000 2.270 210 K HA 0.846 5.166 4.320 0.000 0.000 0.276 210 K C 0.357 176.931 176.600 -0.044 0.000 1.023 210 K CA -0.083 56.179 56.287 -0.042 0.000 0.955 210 K CB 0.631 33.102 32.500 -0.047 0.000 0.975 210 K HN 1.752 nan 8.250 nan 0.000 0.471 211 V N -1.252 118.625 119.914 -0.062 0.000 3.147 211 V HA 0.774 4.894 4.120 0.000 0.000 0.306 211 V C -1.724 174.318 176.094 -0.086 0.000 1.209 211 V CA -1.115 61.147 62.300 -0.063 0.000 1.023 211 V CB 2.325 34.111 31.823 -0.061 0.000 1.059 211 V HN 0.806 nan 8.190 nan 0.000 0.435 212 D N 1.247 121.604 120.400 -0.073 0.000 2.374 212 D HA 0.921 5.561 4.640 0.000 0.000 0.239 212 D C -0.151 176.110 176.300 -0.066 0.000 0.991 212 D CA 0.292 54.242 54.000 -0.084 0.000 0.960 212 D CB 1.949 42.712 40.800 -0.062 0.000 1.284 212 D HN 1.233 nan 8.370 nan 0.000 0.512 213 K N 0.747 121.106 120.400 -0.069 0.000 2.606 213 K HA 0.368 4.688 4.320 0.000 0.000 0.259 213 K C -0.860 175.744 176.600 0.006 0.000 1.001 213 K CA -0.976 55.297 56.287 -0.023 0.000 0.881 213 K CB 1.114 33.598 32.500 -0.027 0.000 1.288 213 K HN 0.455 nan 8.250 nan 0.000 0.452 214 K N 1.753 122.186 120.400 0.055 0.000 2.126 214 K HA 0.548 4.868 4.320 0.000 0.000 0.257 214 K C -0.459 176.246 176.600 0.175 0.000 1.007 214 K CA -0.686 55.668 56.287 0.111 0.000 0.928 214 K CB 0.571 33.135 32.500 0.106 0.000 1.013 214 K HN 0.518 nan 8.250 nan 0.000 0.473 215 I N 5.542 126.276 120.570 0.274 0.000 2.442 215 I HA 0.104 4.275 4.170 0.000 0.000 0.279 215 I C 0.106 176.549 176.117 0.544 0.000 1.081 215 I CA -0.624 60.895 61.300 0.364 0.000 1.197 215 I CB 0.184 38.392 38.000 0.346 0.000 1.394 215 I HN 0.376 nan 8.210 nan 0.000 0.488 216 V N 4.685 124.806 119.914 0.345 0.000 2.997 216 V HA 0.703 4.823 4.120 0.000 0.000 0.311 216 V C -2.346 173.874 176.094 0.210 0.000 1.066 216 V CA -1.928 60.493 62.300 0.201 0.000 1.039 216 V CB 0.853 32.722 31.823 0.078 0.000 1.081 216 V HN 0.336 nan 8.190 nan 0.000 0.467 217 P HA 0.296 nan 4.420 nan 0.000 0.271 217 P C -0.719 176.622 177.300 0.069 0.000 1.233 217 P CA -0.284 62.812 63.100 -0.008 0.000 0.789 217 P CB 0.280 31.845 31.700 -0.225 0.000 0.951 218 R N 0.814 121.372 120.500 0.097 0.000 2.316 218 R HA 0.345 4.685 4.340 0.000 0.000 0.314 218 R C 0.745 177.067 176.300 0.036 0.000 1.069 218 R CA -0.014 56.131 56.100 0.074 0.000 0.959 218 R CB -0.506 29.842 30.300 0.081 0.000 0.987 218 R HN 0.594 nan 8.270 nan 0.000 0.446 219 D N 0.000 120.417 120.400 0.028 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.808 40.800 0.014 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683