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 2ih3_1_A 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 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 2 V N 3.220 123.135 119.914 0.002 0.000 2.539 2 V HA -0.157 3.963 4.120 0.000 0.000 0.300 2 V C 1.636 177.731 176.094 0.001 0.000 1.019 2 V CA 1.120 63.425 62.300 0.009 0.000 1.160 2 V CB -0.235 31.591 31.823 0.006 0.000 0.901 2 V HN 0.725 nan 8.190 nan 0.000 0.481 3 Q N 3.667 123.475 119.800 0.013 0.000 2.187 3 Q HA 0.040 4.380 4.340 0.000 0.000 0.199 3 Q C -0.416 175.572 176.000 -0.019 0.000 0.957 3 Q CA 0.723 56.526 55.803 0.000 0.000 0.857 3 Q CB 0.159 28.911 28.738 0.023 0.000 0.929 3 Q HN 0.482 nan 8.270 nan 0.000 0.453 4 L N 1.202 122.418 121.223 -0.013 0.000 2.404 4 L HA 0.300 4.640 4.340 0.000 0.000 0.272 4 L C -0.925 175.929 176.870 -0.025 0.000 0.980 4 L CA -0.089 54.727 54.840 -0.041 0.000 0.836 4 L CB 1.977 43.998 42.059 -0.062 0.000 1.238 4 L HN -0.014 nan 8.230 nan 0.000 0.408 5 Q N 3.607 123.384 119.800 -0.038 0.000 2.347 5 Q HA 0.561 4.901 4.340 0.000 0.000 0.262 5 Q C -0.953 175.034 176.000 -0.021 0.000 0.980 5 Q CA -0.440 55.350 55.803 -0.022 0.000 0.867 5 Q CB 2.220 30.944 28.738 -0.024 0.000 1.242 5 Q HN 0.524 nan 8.270 nan 0.000 0.453 6 Q N 2.295 122.095 119.800 0.000 0.000 2.377 6 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 6 Q C -2.408 173.600 176.000 0.014 0.000 1.077 6 Q CA -2.195 53.619 55.803 0.018 0.000 0.820 6 Q CB 1.728 30.490 28.738 0.040 0.000 1.347 6 Q HN 0.368 nan 8.270 nan 0.000 0.444 7 P HA 0.020 nan 4.420 nan 0.000 0.271 7 P C 0.447 177.739 177.300 -0.013 0.000 1.218 7 P CA 0.050 63.150 63.100 0.001 0.000 0.780 7 P CB 0.637 32.342 31.700 0.009 0.000 0.901 8 G N 1.054 109.831 108.800 -0.038 0.000 2.448 8 G HA2 0.237 4.197 3.960 0.000 0.000 0.218 8 G HA3 0.237 4.197 3.960 0.000 0.000 0.218 8 G C 0.304 175.161 174.900 -0.072 0.000 1.135 8 G CA 0.874 45.939 45.100 -0.058 0.000 0.784 8 G HN 0.805 nan 8.290 nan 0.000 0.543 9 A N -1.055 121.720 122.820 -0.075 0.000 2.608 9 A HA 0.695 5.015 4.320 0.000 0.000 0.292 9 A C -1.754 175.793 177.584 -0.063 0.000 1.066 9 A CA -0.657 51.330 52.037 -0.082 0.000 0.676 9 A CB 1.490 20.402 19.000 -0.146 0.000 1.277 9 A HN -0.020 nan 8.150 nan 0.000 0.413 10 E N 0.432 120.604 120.200 -0.047 0.000 2.291 10 E HA 0.420 4.770 4.350 0.000 0.000 0.276 10 E C -1.877 174.709 176.600 -0.023 0.000 0.896 10 E CA -0.549 55.833 56.400 -0.031 0.000 0.774 10 E CB 2.180 31.868 29.700 -0.020 0.000 1.227 10 E HN 0.604 nan 8.360 nan 0.000 0.413 11 L N 2.921 124.138 121.223 -0.011 0.000 2.295 11 L HA 0.520 4.860 4.340 0.000 0.000 0.285 11 L C -1.205 175.689 176.870 0.040 0.000 1.035 11 L CA -0.590 54.264 54.840 0.023 0.000 0.806 11 L CB 1.452 43.547 42.059 0.060 0.000 1.214 11 L HN 0.277 nan 8.230 nan 0.000 0.426 12 V N 4.746 124.692 119.914 0.054 0.000 2.638 12 V HA 0.453 4.573 4.120 0.000 0.000 0.306 12 V C -0.224 175.906 176.094 0.060 0.000 1.052 12 V CA -1.044 61.281 62.300 0.042 0.000 0.885 12 V CB 1.770 33.603 31.823 0.018 0.000 0.999 12 V HN 0.677 nan 8.190 nan 0.000 0.424 13 K N 5.006 125.434 120.400 0.048 0.000 2.237 13 K HA 0.341 4.661 4.320 0.000 0.000 0.270 13 K C -2.446 174.176 176.600 0.036 0.000 1.015 13 K CA -1.506 54.810 56.287 0.049 0.000 0.949 13 K CB 0.691 33.213 32.500 0.036 0.000 0.976 13 K HN 0.414 nan 8.250 nan 0.000 0.472 14 P HA -0.123 nan 4.420 nan 0.000 0.261 14 P C 0.571 177.881 177.300 0.017 0.000 1.183 14 P CA 0.886 64.004 63.100 0.029 0.000 0.761 14 P CB 0.542 32.260 31.700 0.030 0.000 0.785 15 G N 1.852 110.659 108.800 0.010 0.000 2.234 15 G HA2 -0.157 3.804 3.960 0.000 0.000 0.235 15 G HA3 -0.157 3.804 3.960 0.000 0.000 0.235 15 G C 0.374 175.270 174.900 -0.006 0.000 0.997 15 G CA 0.120 45.220 45.100 0.001 0.000 0.623 15 G HN 0.874 nan 8.290 nan 0.000 0.514 16 A N 0.049 122.866 122.820 -0.004 0.000 2.246 16 A HA 0.885 5.205 4.320 0.000 0.000 0.291 16 A C 0.777 178.346 177.584 -0.025 0.000 1.103 16 A CA 0.970 53.000 52.037 -0.012 0.000 0.844 16 A CB 0.818 19.815 19.000 -0.005 0.000 1.136 16 A HN 1.962 nan 8.150 nan 0.000 0.500 17 S N -1.346 114.333 115.700 -0.036 0.000 2.648 17 S HA 0.775 5.245 4.470 0.000 0.000 0.305 17 S C -0.756 173.808 174.600 -0.060 0.000 1.094 17 S CA -0.431 57.735 58.200 -0.056 0.000 0.983 17 S CB 1.409 64.570 63.200 -0.064 0.000 1.101 17 S HN 1.898 nan 8.310 nan 0.000 0.514 18 V N 0.366 120.229 119.914 -0.086 0.000 3.012 18 V HA 0.666 4.786 4.120 0.000 0.000 0.307 18 V C -1.653 174.375 176.094 -0.110 0.000 1.166 18 V CA -0.775 61.475 62.300 -0.083 0.000 0.974 18 V CB 2.205 33.981 31.823 -0.079 0.000 1.040 18 V HN 1.100 nan 8.190 nan 0.000 0.428 19 K N 6.009 126.363 120.400 -0.076 0.000 2.389 19 K HA 0.591 4.911 4.320 0.000 0.000 0.261 19 K C -1.125 175.471 176.600 -0.007 0.000 1.014 19 K CA -0.589 55.662 56.287 -0.060 0.000 0.920 19 K CB 1.012 33.489 32.500 -0.037 0.000 1.149 19 K HN 0.710 nan 8.250 nan 0.000 0.444 20 L N 2.817 123.992 121.223 -0.081 0.000 2.395 20 L HA 0.322 4.662 4.340 0.000 0.000 0.269 20 L C 0.428 177.361 176.870 0.104 0.000 1.133 20 L CA -0.484 54.343 54.840 -0.022 0.000 0.812 20 L CB 1.465 43.449 42.059 -0.125 0.000 1.125 20 L HN 0.710 nan 8.230 nan 0.000 0.452 21 S N 0.675 116.466 115.700 0.153 0.000 2.600 21 S HA 0.598 5.068 4.470 0.000 0.000 0.300 21 S C -0.836 173.814 174.600 0.082 0.000 1.087 21 S CA -0.813 57.406 58.200 0.030 0.000 0.965 21 S CB 2.026 65.218 63.200 -0.014 0.000 1.089 21 S HN 0.726 nan 8.310 nan 0.000 0.496 22 c N 2.505 121.053 118.600 -0.086 0.000 2.781 22 c HA 0.613 5.183 4.570 0.000 0.000 0.348 22 c C -1.168 172.814 174.090 -0.180 0.000 1.051 22 c CA -0.566 55.696 56.329 -0.112 0.000 1.347 22 c CB -0.676 41.697 42.510 -0.228 0.000 1.846 22 c HN 1.009 nan 8.230 nan 0.000 0.473 23 K N 3.864 124.184 120.400 -0.134 0.000 2.248 23 K HA 0.671 4.991 4.320 0.000 0.000 0.281 23 K C 0.138 176.681 176.600 -0.094 0.000 1.054 23 K CA 0.277 56.494 56.287 -0.117 0.000 0.903 23 K CB 1.347 33.801 32.500 -0.076 0.000 1.077 23 K HN 0.780 nan 8.250 nan 0.000 0.474 24 A N 2.107 124.870 122.820 -0.094 0.000 2.312 24 A HA 0.678 4.998 4.320 0.000 0.000 0.326 24 A C -0.234 177.307 177.584 -0.072 0.000 1.172 24 A CA -0.469 51.520 52.037 -0.081 0.000 0.821 24 A CB 0.684 19.634 19.000 -0.084 0.000 1.166 24 A HN 0.754 nan 8.150 nan 0.000 0.493 25 S N 0.658 116.318 115.700 -0.067 0.000 2.806 25 S HA 0.949 5.419 4.470 0.000 0.000 0.306 25 S C 0.363 174.910 174.600 -0.089 0.000 1.167 25 S CA 0.007 58.160 58.200 -0.079 0.000 0.847 25 S CB 0.806 63.966 63.200 -0.067 0.000 1.216 25 S HN 2.734 nan 8.310 nan 0.000 0.532 26 G N -0.311 108.411 108.800 -0.129 0.000 2.681 26 G HA2 -0.125 3.835 3.960 0.000 0.000 0.220 26 G HA3 -0.125 3.835 3.960 0.000 0.000 0.220 26 G C -0.913 173.853 174.900 -0.224 0.000 1.353 26 G CA -0.430 44.572 45.100 -0.164 0.000 0.872 26 G HN 0.997 nan 8.290 nan 0.000 0.557 27 Y N 1.305 121.507 120.300 -0.164 0.000 2.610 27 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 27 Y C 1.531 177.096 175.900 -0.558 0.000 1.201 27 Y CA 1.077 58.949 58.100 -0.381 0.000 1.465 27 Y CB 0.886 39.128 38.460 -0.364 0.000 1.283 27 Y HN 0.772 nan 8.280 nan 0.000 0.563 28 T N 1.070 115.286 114.554 -0.563 0.000 2.848 28 T HA 0.748 5.098 4.350 0.000 0.000 0.285 28 T C -1.015 173.308 174.700 -0.628 0.000 0.995 28 T CA -0.871 60.954 62.100 -0.459 0.000 0.970 28 T CB 0.954 69.695 68.868 -0.212 0.000 0.976 28 T HN 0.264 nan 8.240 nan 0.000 0.441 29 F N 0.213 120.191 119.950 0.046 0.000 2.620 29 F HA 0.607 5.134 4.527 0.000 0.000 0.320 29 F C 1.798 177.602 175.800 0.006 0.000 1.069 29 F CA -1.445 56.574 58.000 0.031 0.000 0.953 29 F CB 1.729 40.746 39.000 0.029 0.000 1.322 29 F HN 0.628 nan 8.300 nan 0.000 0.479 30 T N -0.811 113.876 114.554 0.223 0.000 2.962 30 T HA -0.101 4.249 4.350 0.000 0.000 0.270 30 T C 1.528 176.269 174.700 0.067 0.000 1.088 30 T CA 1.799 63.958 62.100 0.098 0.000 1.127 30 T CB -0.359 68.559 68.868 0.083 0.000 0.883 30 T HN 0.547 nan 8.240 nan 0.000 0.493 31 S N 0.397 116.177 115.700 0.133 0.000 2.631 31 S HA 0.138 4.608 4.470 0.000 0.000 0.217 31 S C 0.080 174.793 174.600 0.189 0.000 0.958 31 S CA -0.543 57.743 58.200 0.144 0.000 0.920 31 S CB -0.114 63.160 63.200 0.125 0.000 0.776 31 S HN 0.392 nan 8.310 nan 0.000 0.517 32 D N 1.490 121.964 120.400 0.123 0.000 2.345 32 D HA 0.330 4.970 4.640 0.000 0.000 0.247 32 D C -0.901 175.403 176.300 0.007 0.000 1.108 32 D CA 0.097 54.182 54.000 0.141 0.000 0.894 32 D CB 0.502 41.360 40.800 0.097 0.000 1.203 32 D HN 0.379 nan 8.370 nan 0.000 0.430 33 W N 1.337 122.683 121.300 0.076 0.000 2.736 33 W HA 0.418 5.078 4.660 0.000 0.000 0.335 33 W C -0.400 176.167 176.519 0.080 0.000 1.059 33 W CA -0.728 56.649 57.345 0.054 0.000 1.226 33 W CB 1.142 30.641 29.460 0.065 0.000 1.416 33 W HN 0.052 nan 8.180 nan 0.000 0.505 34 I N 3.918 124.586 120.570 0.163 0.000 2.354 34 I HA 0.255 4.425 4.170 0.000 0.000 0.292 34 I C 0.208 176.322 176.117 -0.005 0.000 0.989 34 I CA -0.890 60.438 61.300 0.047 0.000 1.188 34 I CB 0.577 38.538 38.000 -0.066 0.000 1.342 34 I HN 0.447 nan 8.210 nan 0.000 0.457 35 H N 4.218 123.206 119.070 -0.138 0.000 2.616 35 H HA 0.382 4.938 4.556 0.000 0.000 0.353 35 H C -1.344 173.714 175.328 -0.450 0.000 1.170 35 H CA -0.430 55.555 56.048 -0.104 0.000 1.212 35 H CB 2.218 31.951 29.762 -0.047 0.000 1.653 35 H HN 0.474 nan 8.280 nan 0.000 0.537 36 W N 0.873 122.106 121.300 -0.112 0.000 2.702 36 W HA 0.474 5.134 4.660 0.000 0.000 0.331 36 W C -0.950 175.519 176.519 -0.083 0.000 1.049 36 W CA -0.490 56.807 57.345 -0.079 0.000 1.230 36 W CB 1.655 31.074 29.460 -0.068 0.000 1.408 36 W HN 0.137 nan 8.180 nan 0.000 0.492 37 V N 3.079 123.167 119.914 0.290 0.000 2.709 37 V HA 0.426 4.546 4.120 0.000 0.000 0.308 37 V C -0.438 175.860 176.094 0.340 0.000 1.062 37 V CA -1.537 60.945 62.300 0.303 0.000 0.901 37 V CB 1.795 33.841 31.823 0.371 0.000 1.003 37 V HN 0.433 nan 8.190 nan 0.000 0.425 38 K N 3.793 124.323 120.400 0.216 0.000 2.182 38 K HA 0.651 4.971 4.320 0.000 0.000 0.262 38 K C -0.846 175.763 176.600 0.015 0.000 0.957 38 K CA -0.545 55.726 56.287 -0.027 0.000 0.842 38 K CB 1.615 34.083 32.500 -0.054 0.000 1.099 38 K HN 0.778 nan 8.250 nan 0.000 0.438 39 Q N 4.480 124.226 119.800 -0.090 0.000 2.294 39 Q HA 0.256 4.596 4.340 0.000 0.000 0.264 39 Q C -1.255 174.705 176.000 -0.068 0.000 0.992 39 Q CA -0.717 55.097 55.803 0.018 0.000 0.747 39 Q CB 1.318 30.146 28.738 0.151 0.000 1.262 39 Q HN 0.587 nan 8.270 nan 0.000 0.452 40 R N 3.484 123.968 120.500 -0.027 0.000 2.531 40 R HA 0.348 4.688 4.340 0.000 0.000 0.273 40 R C -2.154 174.077 176.300 -0.115 0.000 1.070 40 R CA -1.650 54.400 56.100 -0.084 0.000 1.112 40 R CB 0.367 30.628 30.300 -0.066 0.000 1.049 40 R HN 0.498 nan 8.270 nan 0.000 0.508 41 P HA -0.110 nan 4.420 nan 0.000 0.262 41 P C 0.454 177.641 177.300 -0.188 0.000 1.182 41 P CA 0.830 63.855 63.100 -0.123 0.000 0.761 41 P CB 0.512 32.156 31.700 -0.093 0.000 0.795 42 G N 1.569 110.328 108.800 -0.069 0.000 2.189 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 42 G C 0.145 175.138 174.900 0.156 0.000 0.975 42 G CA 0.312 45.412 45.100 -0.001 0.000 0.644 42 G HN 0.758 nan 8.290 nan 0.000 0.537 43 H N -0.786 118.297 119.070 0.021 0.000 2.858 43 H HA 0.588 5.144 4.556 0.000 0.000 0.318 43 H C 1.170 176.516 175.328 0.031 0.000 1.419 43 H CA -0.940 55.123 56.048 0.026 0.000 1.373 43 H CB 1.256 31.035 29.762 0.028 0.000 1.915 43 H HN 0.296 nan 8.280 nan 0.000 0.704 44 G N -0.054 108.851 108.800 0.175 0.000 2.510 44 G HA2 0.387 4.347 3.960 0.000 0.000 0.280 44 G HA3 0.387 4.347 3.960 0.000 0.000 0.280 44 G C -0.712 174.264 174.900 0.126 0.000 1.386 44 G CA -0.704 44.462 45.100 0.110 0.000 1.047 44 G HN 0.324 nan 8.290 nan 0.000 0.527 45 L N 0.263 121.561 121.223 0.126 0.000 2.265 45 L HA 0.398 4.738 4.340 0.000 0.000 0.288 45 L C 0.187 177.185 176.870 0.213 0.000 1.058 45 L CA -0.236 54.711 54.840 0.179 0.000 0.809 45 L CB 1.351 43.523 42.059 0.189 0.000 1.179 45 L HN 0.548 nan 8.230 nan 0.000 0.429 46 E N 2.986 123.323 120.200 0.227 0.000 2.165 46 E HA 0.142 4.492 4.350 0.000 0.000 0.266 46 E C -1.423 175.368 176.600 0.319 0.000 0.889 46 E CA -0.839 55.709 56.400 0.247 0.000 0.756 46 E CB 1.269 31.079 29.700 0.184 0.000 1.131 46 E HN 0.475 nan 8.360 nan 0.000 0.411 47 W N 6.273 127.681 121.300 0.181 0.000 2.253 47 W HA 0.216 4.876 4.660 0.000 0.000 0.322 47 W C -0.040 176.605 176.519 0.210 0.000 1.342 47 W CA -0.062 57.402 57.345 0.199 0.000 1.218 47 W CB 0.521 30.104 29.460 0.205 0.000 1.205 47 W HN 0.663 nan 8.180 nan 0.000 0.551 48 I N 4.177 124.525 120.570 -0.370 0.000 2.729 48 I HA 0.376 4.546 4.170 0.000 0.000 0.256 48 I C 1.372 177.035 176.117 -0.757 0.000 1.115 48 I CA 0.771 61.884 61.300 -0.311 0.000 1.446 48 I CB -0.266 37.702 38.000 -0.053 0.000 1.176 48 I HN 0.557 nan 8.210 nan 0.000 0.446 49 G N 0.760 108.767 108.800 -1.323 0.000 2.320 49 G HA2 0.391 4.351 3.960 0.000 0.000 0.296 49 G HA3 0.391 4.351 3.960 0.000 0.000 0.296 49 G C -1.909 172.609 174.900 -0.638 0.000 1.306 49 G CA -0.586 43.719 45.100 -1.325 0.000 0.836 49 G HN 0.200 nan 8.290 nan 0.000 0.517 50 E N -1.403 118.650 120.200 -0.246 0.000 2.408 50 E HA 0.771 5.121 4.350 0.000 0.000 0.275 50 E C -1.569 175.077 176.600 0.076 0.000 0.935 50 E CA -1.048 55.331 56.400 -0.036 0.000 0.775 50 E CB 2.987 32.656 29.700 -0.051 0.000 1.277 50 E HN 0.777 nan 8.360 nan 0.000 0.455 51 I N 1.527 122.180 120.570 0.137 0.000 2.686 51 I HA 0.479 4.649 4.170 0.000 0.000 0.295 51 I C -1.556 174.461 176.117 -0.166 0.000 1.114 51 I CA -1.306 60.023 61.300 0.048 0.000 1.038 51 I CB 2.019 40.045 38.000 0.042 0.000 1.238 51 I HN 0.780 nan 8.210 nan 0.000 0.420 52 I N 8.887 129.106 120.570 -0.585 0.000 2.330 52 I HA 0.432 4.602 4.170 0.000 0.000 0.286 52 I C -1.997 173.878 176.117 -0.404 0.000 1.025 52 I CA -2.323 58.396 61.300 -0.968 0.000 1.197 52 I CB 1.734 38.658 38.000 -1.792 0.000 1.358 52 I HN 0.471 nan 8.210 nan 0.000 0.467 53 P HA -0.191 nan 4.420 nan 0.000 0.216 53 P C 1.695 178.937 177.300 -0.096 0.000 1.153 53 P CA 1.604 64.632 63.100 -0.119 0.000 0.858 53 P CB 0.123 31.775 31.700 -0.080 0.000 0.789 54 S N -2.518 113.117 115.700 -0.108 0.000 2.419 54 S HA -0.218 4.252 4.470 0.000 0.000 0.235 54 S C 1.890 176.497 174.600 0.011 0.000 1.019 54 S CA 1.150 59.325 58.200 -0.041 0.000 0.982 54 S CB -1.266 61.920 63.200 -0.024 0.000 0.789 54 S HN 0.182 nan 8.310 nan 0.000 0.490 55 Y N 0.800 121.008 120.300 -0.154 0.000 2.467 55 Y HA 0.423 4.973 4.550 0.000 0.000 0.259 55 Y C 1.667 177.512 175.900 -0.092 0.000 1.084 55 Y CA 0.232 58.266 58.100 -0.109 0.000 1.275 55 Y CB 0.729 39.120 38.460 -0.114 0.000 1.208 55 Y HN 0.380 nan 8.280 nan 0.000 0.511 56 G N 1.506 110.298 108.800 -0.012 0.000 2.159 56 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 56 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 56 G C 0.420 175.348 174.900 0.046 0.000 0.977 56 G CA 0.262 45.351 45.100 -0.018 0.000 0.652 56 G HN 0.395 nan 8.290 nan 0.000 0.531 57 R N 0.513 121.077 120.500 0.107 0.000 2.410 57 R HA 0.684 5.024 4.340 0.000 0.000 0.288 57 R C 0.147 176.501 176.300 0.091 0.000 1.051 57 R CA 0.345 56.530 56.100 0.142 0.000 1.021 57 R CB 0.685 31.114 30.300 0.214 0.000 1.032 57 R HN 0.716 nan 8.270 nan 0.000 0.481 58 A N 4.016 126.902 122.820 0.110 0.000 2.386 58 A HA 0.525 4.845 4.320 0.000 0.000 0.311 58 A C -1.373 176.181 177.584 -0.050 0.000 1.068 58 A CA -0.989 51.049 52.037 0.002 0.000 0.743 58 A CB 1.471 20.422 19.000 -0.082 0.000 1.258 58 A HN 0.836 nan 8.150 nan 0.000 0.429 59 N N -0.034 118.565 118.700 -0.168 0.000 2.328 59 N HA 0.680 5.420 4.740 0.000 0.000 0.299 59 N C -1.761 173.512 175.510 -0.395 0.000 1.179 59 N CA -0.059 52.955 53.050 -0.061 0.000 0.793 59 N CB 1.608 40.207 38.487 0.185 0.000 1.366 59 N HN 0.584 nan 8.380 nan 0.000 0.493 60 Y N -0.633 119.762 120.300 0.158 0.000 2.545 60 Y HA 0.274 4.824 4.550 0.000 0.000 0.348 60 Y C 0.456 176.469 175.900 0.190 0.000 1.002 60 Y CA -1.081 57.041 58.100 0.037 0.000 1.039 60 Y CB 1.109 39.573 38.460 0.007 0.000 1.271 60 Y HN 0.400 nan 8.280 nan 0.000 0.467 61 N N 2.074 120.937 118.700 0.271 0.000 2.440 61 N HA -0.048 4.692 4.740 0.000 0.000 0.265 61 N C 0.337 176.015 175.510 0.279 0.000 1.239 61 N CA 0.567 53.865 53.050 0.414 0.000 0.909 61 N CB 0.623 39.315 38.487 0.341 0.000 1.066 61 N HN 0.831 nan 8.380 nan 0.000 0.474 62 E N 2.463 122.812 120.200 0.249 0.000 2.427 62 E HA -0.125 4.225 4.350 0.000 0.000 0.196 62 E C 0.826 177.505 176.600 0.131 0.000 1.028 62 E CA 0.452 56.953 56.400 0.168 0.000 0.864 62 E CB 0.284 30.068 29.700 0.140 0.000 0.813 62 E HN 0.427 nan 8.360 nan 0.000 0.514 63 K N 1.365 121.853 120.400 0.146 0.000 2.366 63 K HA 0.036 4.356 4.320 0.000 0.000 0.198 63 K C 0.823 177.486 176.600 0.104 0.000 1.044 63 K CA 0.271 56.627 56.287 0.116 0.000 0.973 63 K CB 0.072 32.646 32.500 0.123 0.000 0.767 63 K HN 0.211 nan 8.250 nan 0.000 0.475 64 I N -2.296 118.343 120.570 0.115 0.000 2.910 64 I HA 0.356 4.526 4.170 0.000 0.000 0.310 64 I C -0.453 175.706 176.117 0.071 0.000 1.043 64 I CA -1.310 60.047 61.300 0.095 0.000 1.053 64 I CB 1.518 39.585 38.000 0.111 0.000 1.242 64 I HN -0.151 nan 8.210 nan 0.000 0.452 65 Q N 3.175 123.008 119.800 0.055 0.000 2.300 65 Q HA 0.061 4.401 4.340 0.000 0.000 0.280 65 Q C -0.367 175.643 176.000 0.016 0.000 1.033 65 Q CA -0.077 55.745 55.803 0.031 0.000 0.903 65 Q CB 0.762 29.516 28.738 0.028 0.000 1.195 65 Q HN 0.601 nan 8.270 nan 0.000 0.386 66 K N 4.182 124.571 120.400 -0.019 0.000 2.315 66 K HA 0.027 4.347 4.320 0.000 0.000 0.291 66 K C 0.001 176.549 176.600 -0.086 0.000 1.074 66 K CA -0.098 56.146 56.287 -0.071 0.000 0.936 66 K CB 0.443 32.850 32.500 -0.154 0.000 1.049 66 K HN 0.493 nan 8.250 nan 0.000 0.471 67 K N 1.674 122.035 120.400 -0.065 0.000 2.360 67 K HA 0.152 4.472 4.320 0.000 0.000 0.196 67 K C 0.063 176.591 176.600 -0.119 0.000 1.049 67 K CA 0.061 56.303 56.287 -0.074 0.000 1.049 67 K CB 1.159 33.639 32.500 -0.033 0.000 0.881 67 K HN 0.553 nan 8.250 nan 0.000 0.542 68 A N 1.010 123.755 122.820 -0.126 0.000 2.325 68 A HA 0.632 4.952 4.320 0.000 0.000 0.333 68 A C -0.583 176.924 177.584 -0.128 0.000 1.155 68 A CA -0.241 51.717 52.037 -0.132 0.000 0.814 68 A CB 1.004 19.955 19.000 -0.081 0.000 1.206 68 A HN 0.003 nan 8.150 nan 0.000 0.482 69 T N 2.615 117.117 114.554 -0.087 0.000 2.890 69 T HA 0.506 4.856 4.350 0.000 0.000 0.295 69 T C -0.599 174.119 174.700 0.029 0.000 0.993 69 T CA -0.162 61.935 62.100 -0.005 0.000 0.979 69 T CB 0.472 69.298 68.868 -0.069 0.000 0.967 69 T HN 0.477 nan 8.240 nan 0.000 0.441 70 L N 3.700 125.022 121.223 0.164 0.000 2.322 70 L HA 0.805 5.145 4.340 0.000 0.000 0.279 70 L C 0.718 177.642 176.870 0.090 0.000 1.036 70 L CA -0.771 54.098 54.840 0.047 0.000 0.807 70 L CB 1.528 43.591 42.059 0.008 0.000 1.226 70 L HN 0.746 nan 8.230 nan 0.000 0.433 71 T N -0.565 114.062 114.554 0.121 0.000 2.841 71 T HA 0.893 5.243 4.350 0.000 0.000 0.296 71 T C -0.914 173.927 174.700 0.235 0.000 1.166 71 T CA -0.829 61.356 62.100 0.142 0.000 1.007 71 T CB 2.327 71.253 68.868 0.097 0.000 1.253 71 T HN 0.792 nan 8.240 nan 0.000 0.511 72 A N 0.633 123.572 122.820 0.200 0.000 2.549 72 A HA 0.698 5.018 4.320 0.000 0.000 0.297 72 A C -1.670 176.026 177.584 0.186 0.000 1.061 72 A CA -0.715 51.444 52.037 0.204 0.000 0.690 72 A CB 1.818 20.869 19.000 0.086 0.000 1.287 72 A HN 0.916 nan 8.150 nan 0.000 0.402 73 D N 1.706 122.242 120.400 0.226 0.000 2.381 73 D HA 0.262 4.902 4.640 0.000 0.000 0.235 73 D C 0.311 176.659 176.300 0.080 0.000 1.068 73 D CA -0.474 53.627 54.000 0.168 0.000 0.832 73 D CB 1.135 42.101 40.800 0.277 0.000 1.101 73 D HN 0.374 nan 8.370 nan 0.000 0.515 74 K N 1.662 122.084 120.400 0.037 0.000 2.025 74 K HA -0.099 4.221 4.320 0.000 0.000 0.207 74 K C 1.930 178.533 176.600 0.005 0.000 1.049 74 K CA 1.033 57.325 56.287 0.008 0.000 0.933 74 K CB -0.612 31.884 32.500 -0.007 0.000 0.714 74 K HN 0.499 nan 8.250 nan 0.000 0.438 75 S N 1.173 116.880 115.700 0.013 0.000 2.383 75 S HA -0.099 4.372 4.470 0.000 0.000 0.227 75 S C 2.001 176.608 174.600 0.012 0.000 1.026 75 S CA 1.432 59.637 58.200 0.007 0.000 0.981 75 S CB -0.397 62.807 63.200 0.008 0.000 0.818 75 S HN 0.319 nan 8.310 nan 0.000 0.472 76 S N 0.244 115.964 115.700 0.033 0.000 2.577 76 S HA 0.309 4.779 4.470 0.000 0.000 0.219 76 S C 0.590 175.194 174.600 0.007 0.000 0.962 76 S CA 0.176 58.396 58.200 0.034 0.000 0.921 76 S CB -0.540 62.709 63.200 0.081 0.000 0.789 76 S HN 0.376 nan 8.310 nan 0.000 0.497 77 S N 1.255 116.952 115.700 -0.005 0.000 3.486 77 S HA -0.132 4.338 4.470 0.000 0.000 0.371 77 S C -0.001 174.560 174.600 -0.065 0.000 1.001 77 S CA 1.063 59.242 58.200 -0.035 0.000 1.164 77 S CB -2.031 61.139 63.200 -0.050 0.000 0.911 77 S HN 0.799 nan 8.310 nan 0.000 0.472 78 T N 1.507 116.022 114.554 -0.066 0.000 2.807 78 T HA 0.702 5.052 4.350 0.000 0.000 0.279 78 T C 0.070 174.584 174.700 -0.310 0.000 0.993 78 T CA 0.012 61.971 62.100 -0.234 0.000 0.970 78 T CB 1.851 70.527 68.868 -0.320 0.000 0.950 78 T HN 0.481 nan 8.240 nan 0.000 0.441 79 A N 2.895 125.506 122.820 -0.349 0.000 2.312 79 A HA 0.869 5.189 4.320 0.000 0.000 0.326 79 A C -1.087 176.333 177.584 -0.273 0.000 1.172 79 A CA -0.590 51.374 52.037 -0.120 0.000 0.821 79 A CB 0.349 19.396 19.000 0.077 0.000 1.166 79 A HN 0.715 nan 8.150 nan 0.000 0.493 80 F N 0.672 120.743 119.950 0.200 0.000 2.532 80 F HA 0.647 5.175 4.527 0.000 0.000 0.321 80 F C 0.109 175.760 175.800 -0.248 0.000 1.089 80 F CA -0.516 57.509 58.000 0.041 0.000 0.926 80 F CB 2.397 41.382 39.000 -0.024 0.000 1.168 80 F HN 0.521 nan 8.300 nan 0.000 0.459 81 M N 3.251 122.594 119.600 -0.429 0.000 2.093 81 M HA 0.384 4.864 4.480 0.000 0.000 0.297 81 M C -1.270 174.779 176.300 -0.418 0.000 0.938 81 M CA -0.826 54.031 55.300 -0.739 0.000 0.920 81 M CB 1.230 32.858 32.600 -1.619 0.000 1.517 81 M HN 0.644 nan 8.290 nan 0.000 0.427 82 Q N 4.829 124.473 119.800 -0.260 0.000 2.337 82 Q HA 0.486 4.826 4.340 0.000 0.000 0.255 82 Q C -1.934 173.934 176.000 -0.219 0.000 0.997 82 Q CA 0.153 55.839 55.803 -0.194 0.000 0.925 82 Q CB 0.656 29.314 28.738 -0.133 0.000 1.212 82 Q HN 0.831 nan 8.270 nan 0.000 0.436 83 L N 3.255 124.338 121.223 -0.232 0.000 2.295 83 L HA 0.613 4.953 4.340 0.000 0.000 0.285 83 L C -0.200 176.584 176.870 -0.144 0.000 1.035 83 L CA -0.624 54.084 54.840 -0.220 0.000 0.806 83 L CB 1.588 43.467 42.059 -0.299 0.000 1.214 83 L HN 0.795 nan 8.230 nan 0.000 0.426 84 S N 0.058 115.690 115.700 -0.112 0.000 2.599 84 S HA 0.514 4.984 4.470 0.000 0.000 0.294 84 S C -0.013 174.554 174.600 -0.056 0.000 1.094 84 S CA -0.735 57.417 58.200 -0.080 0.000 0.931 84 S CB 1.825 64.978 63.200 -0.078 0.000 1.093 84 S HN 0.553 nan 8.310 nan 0.000 0.488 85 S N 0.545 116.220 115.700 -0.041 0.000 3.550 85 S HA -0.123 4.348 4.470 0.000 0.000 0.372 85 S C 0.215 174.806 174.600 -0.014 0.000 0.966 85 S CA 0.353 58.538 58.200 -0.024 0.000 1.229 85 S CB -1.979 61.207 63.200 -0.025 0.000 0.917 85 S HN 0.636 nan 8.310 nan 0.000 0.496 86 L N 0.994 122.210 121.223 -0.011 0.000 2.464 86 L HA 0.514 4.854 4.340 0.000 0.000 0.264 86 L C 1.194 178.078 176.870 0.023 0.000 1.199 86 L CA -0.005 54.839 54.840 0.007 0.000 0.818 86 L CB 0.577 42.640 42.059 0.006 0.000 1.102 86 L HN 0.556 nan 8.230 nan 0.000 0.473 87 T N -3.662 110.915 114.554 0.038 0.000 2.831 87 T HA 0.212 4.562 4.350 0.000 0.000 0.287 87 T C 0.861 175.597 174.700 0.059 0.000 1.070 87 T CA -0.086 62.040 62.100 0.043 0.000 1.010 87 T CB 1.390 70.281 68.868 0.038 0.000 1.264 87 T HN 0.593 nan 8.240 nan 0.000 0.532 88 S N -0.249 115.487 115.700 0.060 0.000 2.419 88 S HA -0.144 4.326 4.470 0.000 0.000 0.235 88 S C 1.420 176.061 174.600 0.069 0.000 1.019 88 S CA 1.285 59.526 58.200 0.069 0.000 0.982 88 S CB -0.897 62.342 63.200 0.064 0.000 0.789 88 S HN 0.786 nan 8.310 nan 0.000 0.490 89 E N 1.214 121.454 120.200 0.066 0.000 2.265 89 E HA -0.105 4.245 4.350 0.000 0.000 0.196 89 E C 0.893 177.546 176.600 0.088 0.000 0.996 89 E CA 1.071 57.514 56.400 0.071 0.000 0.832 89 E CB -0.149 29.591 29.700 0.067 0.000 0.756 89 E HN 0.638 nan 8.360 nan 0.000 0.491 90 D N 0.380 120.843 120.400 0.105 0.000 2.340 90 D HA 0.027 4.667 4.640 0.000 0.000 0.220 90 D C 0.032 176.454 176.300 0.203 0.000 1.039 90 D CA 0.256 54.358 54.000 0.170 0.000 0.866 90 D CB 0.307 41.191 40.800 0.141 0.000 0.913 90 D HN -0.100 nan 8.370 nan 0.000 0.523 91 S N 0.671 116.443 115.700 0.120 0.000 2.516 91 S HA 0.483 4.953 4.470 0.000 0.000 0.282 91 S C 0.301 174.915 174.600 0.022 0.000 1.286 91 S CA -0.269 57.989 58.200 0.096 0.000 1.066 91 S CB 1.098 64.340 63.200 0.071 0.000 0.884 91 S HN 0.371 nan 8.310 nan 0.000 0.491 92 A N 3.078 125.885 122.820 -0.022 0.000 2.452 92 A HA 0.537 4.857 4.320 0.000 0.000 0.294 92 A C -1.350 176.079 177.584 -0.258 0.000 1.010 92 A CA -0.752 51.162 52.037 -0.204 0.000 0.613 92 A CB 0.392 19.151 19.000 -0.402 0.000 1.363 92 A HN 0.518 nan 8.150 nan 0.000 0.463 93 V N 0.727 120.456 119.914 -0.309 0.000 2.465 93 V HA 0.475 4.595 4.120 0.000 0.000 0.279 93 V C -1.120 174.693 176.094 -0.468 0.000 1.045 93 V CA 0.092 62.201 62.300 -0.319 0.000 0.938 93 V CB 0.750 32.357 31.823 -0.359 0.000 0.986 93 V HN 0.648 nan 8.190 nan 0.000 0.467 94 Y N 4.115 124.312 120.300 -0.171 0.000 2.328 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.333 94 Y C -0.333 175.549 175.900 -0.029 0.000 0.958 94 Y CA -0.566 57.540 58.100 0.011 0.000 1.167 94 Y CB 1.177 39.715 38.460 0.130 0.000 1.151 94 Y HN 0.525 nan 8.280 nan 0.000 0.470 95 Y N 2.010 122.492 120.300 0.302 0.000 2.352 95 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 95 Y C 0.522 176.391 175.900 -0.051 0.000 1.166 95 Y CA -1.228 56.984 58.100 0.187 0.000 1.182 95 Y CB 1.064 39.719 38.460 0.325 0.000 1.216 95 Y HN 0.674 nan 8.280 nan 0.000 0.474 96 c N 0.678 119.163 118.600 -0.192 0.000 2.397 96 c HA 1.018 5.588 4.570 0.000 0.000 0.343 96 c C -0.102 173.692 174.090 -0.494 0.000 1.188 96 c CA -0.787 55.060 56.329 -0.804 0.000 1.992 96 c CB 0.283 41.992 42.510 -1.335 0.000 2.358 96 c HN 1.015 nan 8.230 nan 0.000 0.518 97 A N 2.426 124.859 122.820 -0.644 0.000 2.572 97 A HA 0.885 5.205 4.320 0.000 0.000 0.295 97 A C -0.870 176.494 177.584 -0.366 0.000 1.072 97 A CA -0.680 50.938 52.037 -0.698 0.000 0.691 97 A CB 1.370 19.389 19.000 -1.637 0.000 1.291 97 A HN 1.111 nan 8.150 nan 0.000 0.404 98 R N 1.379 121.756 120.500 -0.204 0.000 2.445 98 R HA 0.545 4.885 4.340 0.000 0.000 0.308 98 R C -1.184 175.164 176.300 0.080 0.000 0.961 98 R CA -0.209 55.889 56.100 -0.002 0.000 0.862 98 R CB 1.384 31.682 30.300 -0.004 0.000 1.144 98 R HN 0.824 nan 8.270 nan 0.000 0.447 99 E N 4.158 124.471 120.200 0.189 0.000 2.224 99 E HA 0.224 4.574 4.350 0.000 0.000 0.265 99 E C -0.401 176.252 176.600 0.089 0.000 0.878 99 E CA -0.718 55.720 56.400 0.062 0.000 0.759 99 E CB 1.158 30.934 29.700 0.126 0.000 1.164 99 E HN 0.547 nan 8.360 nan 0.000 0.414 100 R N 2.335 122.792 120.500 -0.072 0.000 2.541 100 R HA 0.129 4.469 4.340 0.000 0.000 0.245 100 R C 0.901 177.219 176.300 0.030 0.000 1.154 100 R CA 0.613 56.730 56.100 0.028 0.000 1.179 100 R CB -0.328 29.958 30.300 -0.023 0.000 1.189 100 R HN 0.858 nan 8.270 nan 0.000 0.526 101 G N 2.003 110.850 108.800 0.078 0.000 2.162 101 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 101 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 101 G C 0.129 174.971 174.900 -0.097 0.000 0.976 101 G CA 0.585 45.725 45.100 0.067 0.000 0.655 101 G HN 0.509 nan 8.290 nan 0.000 0.533 102 D N -1.139 119.136 120.400 -0.209 0.000 2.462 102 D HA 0.438 5.078 4.640 0.000 0.000 0.221 102 D C 1.667 177.824 176.300 -0.238 0.000 1.173 102 D CA 0.371 54.250 54.000 -0.200 0.000 0.831 102 D CB -0.299 40.424 40.800 -0.129 0.000 1.001 102 D HN 1.458 nan 8.370 nan 0.000 0.499 103 G N 0.028 108.620 108.800 -0.346 0.000 2.217 103 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 103 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 103 G C -0.000 174.616 174.900 -0.473 0.000 0.990 103 G CA 0.360 45.245 45.100 -0.358 0.000 0.627 103 G HN 0.573 nan 8.290 nan 0.000 0.522 104 Y N -1.340 118.698 120.300 -0.436 0.000 2.562 104 Y HA 0.783 5.333 4.550 0.000 0.000 0.343 104 Y C -0.223 175.392 175.900 -0.475 0.000 1.025 104 Y CA -2.902 54.889 58.100 -0.514 0.000 1.082 104 Y CB 0.961 39.286 38.460 -0.225 0.000 1.264 104 Y HN -0.018 nan 8.280 nan 0.000 0.478 105 F N 1.673 121.637 119.950 0.023 0.000 2.334 105 F HA 0.532 5.059 4.527 0.000 0.000 0.365 105 F C 1.141 176.999 175.800 0.097 0.000 1.124 105 F CA -0.575 57.325 58.000 -0.167 0.000 1.166 105 F CB 1.322 40.047 39.000 -0.459 0.000 1.355 105 F HN 0.903 nan 8.300 nan 0.000 0.532 106 A N 2.763 125.731 122.820 0.247 0.000 1.930 106 A HA 0.052 4.372 4.320 0.000 0.000 0.217 106 A C 0.624 178.368 177.584 0.268 0.000 1.175 106 A CA 1.109 53.333 52.037 0.311 0.000 0.627 106 A CB 0.057 19.193 19.000 0.227 0.000 0.815 106 A HN 0.476 nan 8.150 nan 0.000 0.443 107 V N -2.457 117.565 119.914 0.180 0.000 3.087 107 V HA 0.620 4.740 4.120 0.000 0.000 0.306 107 V C -2.239 173.919 176.094 0.106 0.000 1.187 107 V CA -1.069 61.358 62.300 0.213 0.000 0.999 107 V CB 1.880 33.785 31.823 0.135 0.000 1.049 107 V HN 0.458 nan 8.190 nan 0.000 0.431 108 W N 2.766 124.057 121.300 -0.016 0.000 2.844 108 W HA 0.794 5.454 4.660 0.000 0.000 0.340 108 W C 0.589 177.094 176.519 -0.023 0.000 1.093 108 W CA -0.112 57.195 57.345 -0.063 0.000 1.212 108 W CB 1.891 31.268 29.460 -0.138 0.000 1.422 108 W HN 0.894 nan 8.180 nan 0.000 0.515 109 G N 0.267 109.207 108.800 0.233 0.000 2.621 109 G HA2 0.433 4.393 3.960 0.000 0.000 0.271 109 G HA3 0.433 4.393 3.960 0.000 0.000 0.271 109 G C 0.554 175.631 174.900 0.295 0.000 1.236 109 G CA -0.051 45.151 45.100 0.170 0.000 0.958 109 G HN 0.716 nan 8.290 nan 0.000 0.512 110 A N -1.278 121.656 122.820 0.190 0.000 2.169 110 A HA 0.541 4.861 4.320 0.000 0.000 0.212 110 A C 1.446 179.134 177.584 0.172 0.000 1.153 110 A CA 1.343 53.494 52.037 0.190 0.000 0.756 110 A CB -0.857 18.192 19.000 0.083 0.000 0.813 110 A HN 2.548 nan 8.150 nan 0.000 0.471 111 G N -1.840 107.014 108.800 0.089 0.000 2.721 111 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 111 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 111 G C -0.433 174.395 174.900 -0.119 0.000 1.236 111 G CA -0.329 44.631 45.100 -0.233 0.000 0.786 111 G HN 0.594 nan 8.290 nan 0.000 0.616 112 T N 2.157 116.670 114.554 -0.068 0.000 2.770 112 T HA 0.612 4.962 4.350 0.000 0.000 0.283 112 T C 0.480 175.181 174.700 0.002 0.000 0.988 112 T CA -0.060 62.041 62.100 0.003 0.000 0.957 112 T CB 1.362 70.281 68.868 0.084 0.000 0.930 112 T HN 0.744 nan 8.240 nan 0.000 0.443 113 T N 3.656 118.187 114.554 -0.039 0.000 2.723 113 T HA 0.340 4.690 4.350 0.000 0.000 0.297 113 T C 0.182 174.885 174.700 0.004 0.000 0.925 113 T CA -0.355 61.719 62.100 -0.042 0.000 1.030 113 T CB 0.214 69.029 68.868 -0.088 0.000 0.905 113 T HN 0.298 nan 8.240 nan 0.000 0.502 114 V N 4.840 124.806 119.914 0.087 0.000 2.370 114 V HA 0.378 4.498 4.120 0.000 0.000 0.279 114 V C 0.462 176.598 176.094 0.069 0.000 1.029 114 V CA -0.622 61.738 62.300 0.100 0.000 0.870 114 V CB 1.562 33.509 31.823 0.207 0.000 0.984 114 V HN 0.877 nan 8.190 nan 0.000 0.451 115 T N 4.675 119.242 114.554 0.023 0.000 2.770 115 T HA 0.467 4.817 4.350 0.000 0.000 0.283 115 T C -0.285 174.460 174.700 0.076 0.000 0.988 115 T CA -0.340 61.778 62.100 0.029 0.000 0.957 115 T CB 1.535 70.361 68.868 -0.069 0.000 0.930 115 T HN 0.312 nan 8.240 nan 0.000 0.443 116 V N 3.625 123.601 119.914 0.103 0.000 2.333 116 V HA 0.716 4.836 4.120 0.000 0.000 0.274 116 V C 0.146 176.325 176.094 0.142 0.000 1.028 116 V CA -0.177 62.185 62.300 0.104 0.000 0.851 116 V CB 0.918 32.792 31.823 0.084 0.000 1.000 116 V HN 0.942 nan 8.190 nan 0.000 0.456 117 S N 3.017 118.817 115.700 0.166 0.000 2.567 117 S HA 0.365 4.835 4.470 0.000 0.000 0.270 117 S C 0.619 175.302 174.600 0.138 0.000 1.152 117 S CA -0.154 58.158 58.200 0.188 0.000 0.835 117 S CB 2.236 65.667 63.200 0.386 0.000 1.115 117 S HN 0.512 nan 8.310 nan 0.000 0.459 118 S N 1.372 117.114 115.700 0.070 0.000 2.501 118 S HA 0.340 4.810 4.470 0.000 0.000 0.220 118 S C 1.031 175.636 174.600 0.009 0.000 0.997 118 S CA 0.421 58.641 58.200 0.034 0.000 0.919 118 S CB -0.250 62.953 63.200 0.005 0.000 0.778 118 S HN 0.995 nan 8.310 nan 0.000 0.523 119 A N 2.378 125.169 122.820 -0.048 0.000 2.475 119 A HA 0.340 4.660 4.320 0.000 0.000 0.239 119 A C 0.343 177.921 177.584 -0.010 0.000 1.087 119 A CA -0.136 51.786 52.037 -0.191 0.000 0.779 119 A CB 0.086 18.646 19.000 -0.732 0.000 1.036 119 A HN 0.352 nan 8.150 nan 0.000 0.506 120 K N 0.184 120.571 120.400 -0.022 0.000 2.118 120 K HA 0.613 4.934 4.320 0.000 0.000 0.254 120 K C -0.259 176.492 176.600 0.252 0.000 0.961 120 K CA -0.461 55.892 56.287 0.110 0.000 0.876 120 K CB -0.059 32.474 32.500 0.056 0.000 1.077 120 K HN 0.383 nan 8.250 nan 0.000 0.440 121 T N 1.677 116.390 114.554 0.264 0.000 2.932 121 T HA 0.268 4.619 4.350 0.000 0.000 0.312 121 T C -0.430 174.429 174.700 0.266 0.000 1.071 121 T CA -0.030 62.258 62.100 0.314 0.000 1.128 121 T CB 0.107 69.101 68.868 0.211 0.000 0.984 121 T HN 0.596 nan 8.240 nan 0.000 0.549 122 T N 5.054 119.799 114.554 0.317 0.000 3.293 122 T HA 0.360 4.710 4.350 0.000 0.000 0.320 122 T C -2.738 172.033 174.700 0.120 0.000 0.995 122 T CA -0.964 61.254 62.100 0.198 0.000 1.041 122 T CB 1.913 70.884 68.868 0.172 0.000 1.058 122 T HN 0.343 nan 8.240 nan 0.000 0.453 123 P HA 0.293 nan 4.420 nan 0.000 0.272 123 P C -2.715 174.520 177.300 -0.109 0.000 1.230 123 P CA -1.426 61.631 63.100 -0.072 0.000 0.788 123 P CB -0.077 31.636 31.700 0.022 0.000 0.949 124 P HA 0.143 nan 4.420 nan 0.000 0.281 124 P C -0.551 176.677 177.300 -0.121 0.000 1.249 124 P CA -0.228 62.823 63.100 -0.081 0.000 0.810 124 P CB 0.684 32.292 31.700 -0.154 0.000 1.008 125 S N 0.699 116.307 115.700 -0.154 0.000 2.457 125 S HA 0.328 4.798 4.470 0.000 0.000 0.289 125 S C 0.004 174.256 174.600 -0.580 0.000 1.163 125 S CA -0.578 57.403 58.200 -0.365 0.000 1.078 125 S CB 0.549 63.523 63.200 -0.378 0.000 0.987 125 S HN 0.190 nan 8.310 nan 0.000 0.482 126 V N 5.132 124.726 119.914 -0.533 0.000 2.350 126 V HA 0.410 4.530 4.120 0.000 0.000 0.276 126 V C -1.158 174.692 176.094 -0.406 0.000 1.028 126 V CA -0.589 61.475 62.300 -0.392 0.000 0.860 126 V CB 0.018 31.715 31.823 -0.210 0.000 0.990 126 V HN 0.744 nan 8.190 nan 0.000 0.453 127 Y N 5.387 125.708 120.300 0.036 0.000 2.468 127 Y HA 0.614 5.164 4.550 0.000 0.000 0.342 127 Y C -2.367 173.571 175.900 0.063 0.000 1.021 127 Y CA -3.311 54.817 58.100 0.046 0.000 1.079 127 Y CB 1.489 39.978 38.460 0.048 0.000 1.226 127 Y HN 0.435 nan 8.280 nan 0.000 0.460 128 P HA 0.337 nan 4.420 nan 0.000 0.277 128 P C -1.031 176.375 177.300 0.176 0.000 1.240 128 P CA -0.331 62.884 63.100 0.192 0.000 0.798 128 P CB 0.862 32.669 31.700 0.177 0.000 0.979 129 L N 1.683 123.003 121.223 0.162 0.000 2.388 129 L HA 0.687 5.027 4.340 0.000 0.000 0.267 129 L C -0.179 176.731 176.870 0.068 0.000 0.995 129 L CA -0.535 54.374 54.840 0.114 0.000 0.864 129 L CB 1.212 43.341 42.059 0.116 0.000 1.216 129 L HN 0.367 nan 8.230 nan 0.000 0.430 130 A N 4.023 126.891 122.820 0.080 0.000 2.374 130 A HA 0.955 5.275 4.320 0.000 0.000 0.317 130 A C -2.555 175.078 177.584 0.083 0.000 1.094 130 A CA -1.481 50.606 52.037 0.083 0.000 0.765 130 A CB 1.037 20.176 19.000 0.231 0.000 1.268 130 A HN 0.409 nan 8.150 nan 0.000 0.438 131 P HA 0.309 nan 4.420 nan 0.000 0.269 131 P C 0.600 177.956 177.300 0.093 0.000 1.217 131 P CA 0.212 63.356 63.100 0.074 0.000 0.783 131 P CB 0.483 32.233 31.700 0.084 0.000 0.898 132 G N -0.187 108.651 108.800 0.063 0.000 2.616 132 G HA2 0.155 4.115 3.960 0.000 0.000 0.268 132 G HA3 0.155 4.115 3.960 0.000 0.000 0.268 132 G C 1.125 176.061 174.900 0.061 0.000 1.213 132 G CA -0.217 44.917 45.100 0.056 0.000 0.926 132 G HN 0.457 nan 8.290 nan 0.000 0.523 133 S N -0.660 115.070 115.700 0.049 0.000 2.447 133 S HA -0.017 4.454 4.470 0.000 0.000 0.233 133 S C 2.304 176.927 174.600 0.037 0.000 1.006 133 S CA 1.534 59.761 58.200 0.044 0.000 0.957 133 S CB -0.284 62.936 63.200 0.033 0.000 0.773 133 S HN 0.824 nan 8.310 nan 0.000 0.507 134 A N 0.287 123.126 122.820 0.032 0.000 2.238 134 A HA 0.680 5.000 4.320 0.000 0.000 0.210 134 A C 0.958 178.559 177.584 0.029 0.000 1.179 134 A CA 0.411 52.464 52.037 0.026 0.000 0.827 134 A CB -0.436 18.576 19.000 0.020 0.000 0.856 134 A HN 0.576 nan 8.150 nan 0.000 0.488 135 A N 1.280 124.122 122.820 0.036 0.000 2.491 135 A HA 0.457 4.777 4.320 0.000 0.000 0.261 135 A C 0.051 177.660 177.584 0.040 0.000 1.101 135 A CA -0.351 51.708 52.037 0.036 0.000 0.772 135 A CB -0.159 18.866 19.000 0.042 0.000 1.043 135 A HN 0.530 nan 8.150 nan 0.000 0.501 136 Q N 1.987 121.806 119.800 0.031 0.000 2.261 136 Q HA 0.540 4.880 4.340 0.000 0.000 0.252 136 Q C 0.117 176.138 176.000 0.034 0.000 0.915 136 Q CA -0.295 55.527 55.803 0.032 0.000 0.915 136 Q CB 0.337 29.089 28.738 0.023 0.000 1.204 136 Q HN 0.643 nan 8.270 nan 0.000 0.421 137 T N -0.267 114.312 114.554 0.041 0.000 2.929 137 T HA 0.618 4.968 4.350 0.000 0.000 0.284 137 T C -0.121 174.597 174.700 0.031 0.000 1.014 137 T CA -0.752 61.372 62.100 0.041 0.000 1.051 137 T CB 1.106 70.015 68.868 0.067 0.000 1.028 137 T HN 0.488 nan 8.240 nan 0.000 0.485 138 N N 0.426 119.140 118.700 0.023 0.000 2.737 138 N HA 0.300 5.040 4.740 0.000 0.000 0.292 138 N C 1.731 177.253 175.510 0.020 0.000 1.367 138 N CA -0.004 53.056 53.050 0.017 0.000 0.818 138 N CB -0.011 38.482 38.487 0.010 0.000 1.109 138 N HN 0.771 nan 8.380 nan 0.000 0.466 139 S N -0.853 114.855 115.700 0.013 0.000 2.496 139 S HA 0.197 4.667 4.470 0.000 0.000 0.224 139 S C 0.323 174.930 174.600 0.012 0.000 0.996 139 S CA 0.568 58.776 58.200 0.014 0.000 0.927 139 S CB -0.053 63.151 63.200 0.008 0.000 0.774 139 S HN 0.235 nan 8.310 nan 0.000 0.524 140 M N 1.433 121.036 119.600 0.004 0.000 2.602 140 M HA 0.606 5.087 4.480 0.000 0.000 0.312 140 M C -1.005 175.286 176.300 -0.015 0.000 1.181 140 M CA -0.877 54.417 55.300 -0.011 0.000 0.910 140 M CB 1.816 34.400 32.600 -0.027 0.000 1.723 140 M HN 0.020 nan 8.290 nan 0.000 0.459 141 V N 1.428 121.317 119.914 -0.042 0.000 2.656 141 V HA 0.680 4.800 4.120 0.000 0.000 0.307 141 V C -0.824 175.168 176.094 -0.170 0.000 1.051 141 V CA -0.132 62.124 62.300 -0.073 0.000 0.893 141 V CB 2.333 34.138 31.823 -0.031 0.000 0.999 141 V HN 0.953 nan 8.190 nan 0.000 0.426 142 T N 8.069 122.522 114.554 -0.168 0.000 2.794 142 T HA 0.690 5.040 4.350 0.000 0.000 0.280 142 T C -0.406 174.132 174.700 -0.269 0.000 0.987 142 T CA -0.159 61.818 62.100 -0.205 0.000 0.993 142 T CB 0.949 69.755 68.868 -0.104 0.000 0.939 142 T HN 0.550 nan 8.240 nan 0.000 0.449 143 L N 1.494 122.501 121.223 -0.361 0.000 2.257 143 L HA 0.999 5.339 4.340 0.000 0.000 0.257 143 L C 0.571 177.312 176.870 -0.215 0.000 1.033 143 L CA -1.062 53.571 54.840 -0.345 0.000 0.835 143 L CB 2.155 43.886 42.059 -0.546 0.000 1.398 143 L HN 0.826 nan 8.230 nan 0.000 0.429 144 G N -0.936 107.870 108.800 0.011 0.000 2.488 144 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 144 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 144 G C -2.000 173.165 174.900 0.442 0.000 1.339 144 G CA -0.275 44.983 45.100 0.265 0.000 0.803 144 G HN 0.939 nan 8.290 nan 0.000 0.482 145 c N -0.543 118.319 118.600 0.436 0.000 2.686 145 c HA 0.821 5.391 4.570 0.000 0.000 0.318 145 c C -0.824 173.384 174.090 0.195 0.000 1.160 145 c CA -1.061 55.415 56.329 0.245 0.000 1.396 145 c CB 0.571 43.126 42.510 0.074 0.000 1.924 145 c HN 1.089 nan 8.230 nan 0.000 0.471 146 L N 4.623 125.951 121.223 0.176 0.000 2.264 146 L HA 0.744 5.084 4.340 0.000 0.000 0.289 146 L C -0.464 176.472 176.870 0.111 0.000 1.044 146 L CA -0.046 54.902 54.840 0.181 0.000 0.807 146 L CB 1.356 43.561 42.059 0.243 0.000 1.192 146 L HN 0.718 nan 8.230 nan 0.000 0.425 147 V N 6.389 126.376 119.914 0.121 0.000 2.304 147 V HA 0.469 4.589 4.120 0.000 0.000 0.278 147 V C -0.137 176.074 176.094 0.195 0.000 1.018 147 V CA -0.633 61.719 62.300 0.088 0.000 0.814 147 V CB 0.673 32.543 31.823 0.078 0.000 1.021 147 V HN 0.861 nan 8.190 nan 0.000 0.440 148 K N 2.305 122.780 120.400 0.125 0.000 2.395 148 K HA 0.835 5.155 4.320 0.000 0.000 0.247 148 K C 0.384 177.058 176.600 0.123 0.000 0.973 148 K CA -0.351 56.027 56.287 0.152 0.000 0.828 148 K CB 2.246 34.837 32.500 0.151 0.000 1.272 148 K HN 0.892 nan 8.250 nan 0.000 0.439 149 G N 1.390 110.230 108.800 0.067 0.000 2.289 149 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 149 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 149 G C -0.824 174.137 174.900 0.101 0.000 1.089 149 G CA 0.771 45.899 45.100 0.047 0.000 0.939 149 G HN 0.787 nan 8.290 nan 0.000 0.499 150 Y N -2.071 118.272 120.300 0.071 0.000 2.570 150 Y HA 0.893 5.443 4.550 0.000 0.000 0.345 150 Y C -0.684 175.400 175.900 0.306 0.000 1.014 150 Y CA -3.375 54.737 58.100 0.019 0.000 1.063 150 Y CB 1.604 39.910 38.460 -0.258 0.000 1.272 150 Y HN 0.527 nan 8.280 nan 0.000 0.477 151 F N 3.422 123.592 119.950 0.367 0.000 2.654 151 F HA 0.615 5.142 4.527 0.000 0.000 0.314 151 F C -3.043 173.034 175.800 0.461 0.000 1.116 151 F CA -1.868 56.385 58.000 0.422 0.000 1.017 151 F CB 2.316 41.442 39.000 0.210 0.000 1.285 151 F HN 0.476 nan 8.300 nan 0.000 0.448 152 P HA 0.255 nan 4.420 nan 0.000 0.310 152 P C -0.919 176.332 177.300 -0.082 0.000 1.309 152 P CA -0.268 62.333 63.100 -0.832 0.000 0.769 152 P CB 1.191 32.342 31.700 -0.915 0.000 1.327 153 E N 0.184 120.222 120.200 -0.271 0.000 2.409 153 E HA 0.203 4.553 4.350 0.000 0.000 0.257 153 E C -1.799 174.718 176.600 -0.138 0.000 1.150 153 E CA -0.844 55.451 56.400 -0.175 0.000 0.942 153 E CB -0.214 29.258 29.700 -0.379 0.000 0.979 153 E HN 0.435 nan 8.360 nan 0.000 0.447 154 P HA 0.340 nan 4.420 nan 0.000 0.310 154 P C -0.967 176.260 177.300 -0.121 0.000 1.292 154 P CA -0.573 62.470 63.100 -0.095 0.000 0.861 154 P CB 1.391 33.031 31.700 -0.101 0.000 1.337 155 V N -4.496 115.304 119.914 -0.189 0.000 2.914 155 V HA 0.793 4.913 4.120 0.000 0.000 0.314 155 V C -0.613 175.394 176.094 -0.144 0.000 1.084 155 V CA -0.555 61.604 62.300 -0.235 0.000 0.963 155 V CB 1.459 32.986 31.823 -0.493 0.000 1.025 155 V HN 0.477 nan 8.190 nan 0.000 0.432 156 T N 2.463 116.941 114.554 -0.126 0.000 2.812 156 T HA 0.676 5.026 4.350 0.000 0.000 0.282 156 T C -0.579 174.053 174.700 -0.114 0.000 0.990 156 T CA -0.344 61.700 62.100 -0.094 0.000 0.960 156 T CB 1.475 70.297 68.868 -0.076 0.000 0.948 156 T HN 0.741 nan 8.240 nan 0.000 0.438 157 V N 4.218 124.071 119.914 -0.102 0.000 2.459 157 V HA 0.736 4.856 4.120 0.000 0.000 0.295 157 V C 0.457 176.459 176.094 -0.153 0.000 1.029 157 V CA -0.770 61.432 62.300 -0.163 0.000 0.874 157 V CB 1.656 33.401 31.823 -0.131 0.000 0.985 157 V HN 1.101 nan 8.190 nan 0.000 0.438 158 T N 0.171 114.575 114.554 -0.250 0.000 2.907 158 T HA 0.728 5.078 4.350 0.000 0.000 0.290 158 T C -1.378 173.102 174.700 -0.366 0.000 1.066 158 T CA -0.759 61.247 62.100 -0.157 0.000 1.012 158 T CB 1.848 70.671 68.868 -0.076 0.000 1.184 158 T HN 0.450 nan 8.240 nan 0.000 0.522 159 W N 0.757 122.040 121.300 -0.028 0.000 2.656 159 W HA 0.556 5.216 4.660 0.000 0.000 0.327 159 W C -0.099 176.412 176.519 -0.014 0.000 1.041 159 W CA -0.362 56.969 57.345 -0.023 0.000 1.229 159 W CB 0.949 30.387 29.460 -0.036 0.000 1.397 159 W HN 0.805 nan 8.180 nan 0.000 0.479 160 N N 1.970 120.777 118.700 0.178 0.000 2.725 160 N HA -0.236 4.504 4.740 0.000 0.000 0.251 160 N C 0.207 175.754 175.510 0.063 0.000 1.031 160 N CA 1.569 54.689 53.050 0.116 0.000 0.720 160 N CB -1.640 36.931 38.487 0.140 0.000 0.930 160 N HN 0.526 nan 8.380 nan 0.000 0.543 161 S N -2.733 112.979 115.700 0.019 0.000 3.473 161 S HA -0.170 4.300 4.470 0.000 0.000 0.339 161 S C 1.444 176.051 174.600 0.011 0.000 1.148 161 S CA 1.864 60.064 58.200 -0.000 0.000 0.969 161 S CB -1.490 61.712 63.200 0.003 0.000 0.936 161 S HN 1.640 nan 8.310 nan 0.000 0.530 162 G N -0.421 108.398 108.800 0.031 0.000 2.234 162 G HA2 -0.340 3.620 3.960 0.000 0.000 0.235 162 G HA3 -0.340 3.620 3.960 0.000 0.000 0.235 162 G C 0.954 175.882 174.900 0.047 0.000 0.997 162 G CA 0.816 45.939 45.100 0.037 0.000 0.623 162 G HN 1.613 nan 8.290 nan 0.000 0.514 163 S N -0.847 114.883 115.700 0.050 0.000 2.447 163 S HA 0.335 4.805 4.470 0.000 0.000 0.233 163 S C 0.939 175.568 174.600 0.049 0.000 1.006 163 S CA 1.306 59.532 58.200 0.044 0.000 0.957 163 S CB 0.243 63.468 63.200 0.042 0.000 0.773 163 S HN 1.112 nan 8.310 nan 0.000 0.507 164 L N 1.734 123.004 121.223 0.078 0.000 2.277 164 L HA 0.587 4.928 4.340 0.000 0.000 0.284 164 L C 0.317 177.227 176.870 0.067 0.000 1.028 164 L CA -0.015 54.864 54.840 0.066 0.000 0.835 164 L CB 1.282 43.402 42.059 0.103 0.000 1.215 164 L HN 0.092 nan 8.230 nan 0.000 0.425 165 S N 0.312 116.021 115.700 0.014 0.000 2.807 165 S HA 0.123 4.593 4.470 0.000 0.000 0.247 165 S C 0.527 175.093 174.600 -0.057 0.000 1.078 165 S CA 0.374 58.574 58.200 -0.000 0.000 0.867 165 S CB 0.190 63.390 63.200 0.001 0.000 0.797 165 S HN 0.731 nan 8.310 nan 0.000 0.515 166 S N 1.091 116.752 115.700 -0.065 0.000 2.568 166 S HA 0.460 4.930 4.470 0.000 0.000 0.282 166 S C 1.220 175.725 174.600 -0.158 0.000 1.338 166 S CA 0.330 58.472 58.200 -0.096 0.000 1.045 166 S CB 0.415 63.574 63.200 -0.069 0.000 0.873 166 S HN 1.169 nan 8.310 nan 0.000 0.516 167 G N 0.416 109.092 108.800 -0.207 0.000 2.143 167 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 167 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 167 G C -0.078 174.563 174.900 -0.432 0.000 0.991 167 G CA 0.071 44.997 45.100 -0.290 0.000 0.689 167 G HN 1.170 nan 8.290 nan 0.000 0.522 168 V N 1.758 121.421 119.914 -0.419 0.000 2.483 168 V HA 0.666 4.786 4.120 0.000 0.000 0.295 168 V C -0.205 175.599 176.094 -0.484 0.000 1.035 168 V CA -0.951 61.107 62.300 -0.403 0.000 0.896 168 V CB 1.763 33.487 31.823 -0.165 0.000 0.986 168 V HN 0.355 nan 8.190 nan 0.000 0.447 169 H N 1.924 120.899 119.070 -0.159 0.000 2.823 169 H HA 0.440 4.996 4.556 0.000 0.000 0.332 169 H C -0.592 174.533 175.328 -0.339 0.000 0.980 169 H CA -0.455 55.411 56.048 -0.303 0.000 1.286 169 H CB 2.049 31.522 29.762 -0.482 0.000 1.541 169 H HN 0.533 nan 8.280 nan 0.000 0.521 170 T N 4.835 119.290 114.554 -0.165 0.000 2.770 170 T HA 0.327 4.677 4.350 0.000 0.000 0.283 170 T C 0.279 174.863 174.700 -0.192 0.000 0.988 170 T CA -0.515 61.540 62.100 -0.075 0.000 0.957 170 T CB 0.215 69.106 68.868 0.040 0.000 0.930 170 T HN 0.160 nan 8.240 nan 0.000 0.443 171 F N 3.458 123.479 119.950 0.119 0.000 2.382 171 F HA 0.391 4.918 4.527 0.000 0.000 0.331 171 F C -1.662 174.188 175.800 0.083 0.000 1.121 171 F CA -2.296 55.756 58.000 0.087 0.000 1.183 171 F CB -0.041 39.006 39.000 0.078 0.000 1.207 171 F HN 0.327 nan 8.300 nan 0.000 0.555 172 P HA 0.152 nan 4.420 nan 0.000 0.269 172 P C -0.911 176.502 177.300 0.188 0.000 1.209 172 P CA -0.195 63.002 63.100 0.161 0.000 0.776 172 P CB 0.508 32.286 31.700 0.130 0.000 0.876 173 A N 2.586 125.505 122.820 0.165 0.000 2.386 173 A HA 0.455 4.775 4.320 0.000 0.000 0.248 173 A C 0.056 177.771 177.584 0.218 0.000 1.082 173 A CA -0.215 51.943 52.037 0.203 0.000 0.789 173 A CB -0.028 19.079 19.000 0.178 0.000 1.025 173 A HN 0.460 nan 8.150 nan 0.000 0.490 174 V N 0.275 120.310 119.914 0.201 0.000 2.555 174 V HA 0.721 4.841 4.120 0.000 0.000 0.302 174 V C -0.558 175.586 176.094 0.082 0.000 1.038 174 V CA -0.926 61.454 62.300 0.134 0.000 0.887 174 V CB 1.229 33.091 31.823 0.064 0.000 0.991 174 V HN 0.879 nan 8.190 nan 0.000 0.434 175 L N 4.031 125.247 121.223 -0.012 0.000 2.265 175 L HA 0.660 5.000 4.340 0.000 0.000 0.289 175 L C -0.292 176.462 176.870 -0.194 0.000 1.033 175 L CA 0.261 54.929 54.840 -0.287 0.000 0.814 175 L CB 1.102 42.947 42.059 -0.357 0.000 1.203 175 L HN 1.024 nan 8.230 nan 0.000 0.423 176 Q N 3.637 123.309 119.800 -0.213 0.000 2.269 176 Q HA 0.365 4.705 4.340 0.000 0.000 0.263 176 Q C -0.514 175.392 176.000 -0.156 0.000 0.983 176 Q CA -0.320 55.398 55.803 -0.140 0.000 0.777 176 Q CB 1.418 30.104 28.738 -0.087 0.000 1.273 176 Q HN 0.776 nan 8.270 nan 0.000 0.440 177 S N 4.656 120.269 115.700 -0.146 0.000 3.727 177 S HA -0.151 4.319 4.470 0.000 0.000 0.444 177 S C 0.271 174.748 174.600 -0.204 0.000 0.867 177 S CA 1.224 59.337 58.200 -0.145 0.000 1.324 177 S CB -1.372 61.764 63.200 -0.105 0.000 0.890 177 S HN 1.170 nan 8.310 nan 0.000 0.599 178 D N -0.642 119.596 120.400 -0.269 0.000 2.931 178 D HA -0.255 4.385 4.640 0.000 0.000 0.228 178 D C -0.097 175.963 176.300 -0.399 0.000 1.180 178 D CA 1.723 55.469 54.000 -0.424 0.000 0.784 178 D CB -1.782 38.747 40.800 -0.452 0.000 1.093 178 D HN 0.726 nan 8.370 nan 0.000 0.421 179 L N -0.482 120.559 121.223 -0.303 0.000 2.445 179 L HA 0.519 4.859 4.340 0.000 0.000 0.262 179 L C -0.563 176.090 176.870 -0.361 0.000 0.974 179 L CA -1.213 53.505 54.840 -0.204 0.000 0.822 179 L CB 1.801 43.791 42.059 -0.116 0.000 1.339 179 L HN -0.135 nan 8.230 nan 0.000 0.409 180 Y N 0.222 120.327 120.300 -0.326 0.000 2.453 180 Y HA 0.644 5.194 4.550 0.000 0.000 0.326 180 Y C 0.305 175.860 175.900 -0.575 0.000 1.186 180 Y CA -0.319 57.450 58.100 -0.552 0.000 1.200 180 Y CB 2.289 40.151 38.460 -0.996 0.000 1.247 180 Y HN 0.383 nan 8.280 nan 0.000 0.482 181 T N 3.643 118.149 114.554 -0.081 0.000 2.956 181 T HA 0.662 5.012 4.350 0.000 0.000 0.312 181 T C -1.576 173.225 174.700 0.168 0.000 1.151 181 T CA -0.717 61.418 62.100 0.059 0.000 1.024 181 T CB 1.339 70.240 68.868 0.054 0.000 1.140 181 T HN 0.507 nan 8.240 nan 0.000 0.473 182 L N -0.600 120.771 121.223 0.247 0.000 2.630 182 L HA 1.026 5.366 4.340 0.000 0.000 0.258 182 L C -0.851 176.163 176.870 0.240 0.000 1.072 182 L CA -0.764 54.225 54.840 0.247 0.000 0.885 182 L CB 1.562 43.794 42.059 0.288 0.000 1.502 182 L HN 0.524 nan 8.230 nan 0.000 0.406 183 S N -0.521 115.354 115.700 0.291 0.000 2.595 183 S HA 0.845 5.315 4.470 0.000 0.000 0.281 183 S C -1.184 173.679 174.600 0.437 0.000 1.117 183 S CA -0.586 57.798 58.200 0.306 0.000 0.873 183 S CB 1.830 65.179 63.200 0.248 0.000 1.108 183 S HN 0.916 nan 8.310 nan 0.000 0.477 184 S N 0.893 116.830 115.700 0.396 0.000 2.526 184 S HA 0.754 5.224 4.470 0.000 0.000 0.293 184 S C -0.889 173.981 174.600 0.450 0.000 1.092 184 S CA -0.482 57.970 58.200 0.419 0.000 0.980 184 S CB 1.465 64.931 63.200 0.444 0.000 1.048 184 S HN 0.674 nan 8.310 nan 0.000 0.483 185 S N 2.911 118.774 115.700 0.273 0.000 2.503 185 S HA 0.796 5.266 4.470 0.000 0.000 0.301 185 S C -1.179 173.230 174.600 -0.319 0.000 1.087 185 S CA -0.543 57.700 58.200 0.072 0.000 1.042 185 S CB 1.432 64.776 63.200 0.240 0.000 1.043 185 S HN 0.928 nan 8.310 nan 0.000 0.489 186 V N 3.722 123.262 119.914 -0.623 0.000 2.841 186 V HA 0.766 4.886 4.120 0.000 0.000 0.310 186 V C -1.009 174.767 176.094 -0.531 0.000 1.090 186 V CA -0.155 61.654 62.300 -0.818 0.000 0.930 186 V CB 2.382 33.234 31.823 -1.618 0.000 1.014 186 V HN 1.033 nan 8.190 nan 0.000 0.425 187 T N 5.927 120.246 114.554 -0.392 0.000 2.809 187 T HA 0.678 5.028 4.350 0.000 0.000 0.284 187 T C -0.595 173.974 174.700 -0.219 0.000 0.992 187 T CA -0.311 61.629 62.100 -0.266 0.000 0.957 187 T CB 1.307 70.070 68.868 -0.175 0.000 0.942 187 T HN 1.078 nan 8.240 nan 0.000 0.439 188 V N 1.544 121.348 119.914 -0.184 0.000 3.074 188 V HA 0.815 4.935 4.120 0.000 0.000 0.314 188 V C -3.106 172.959 176.094 -0.048 0.000 1.117 188 V CA -3.494 58.741 62.300 -0.108 0.000 1.014 188 V CB 1.679 33.449 31.823 -0.089 0.000 1.057 188 V HN 0.453 nan 8.190 nan 0.000 0.438 189 P HA 0.170 nan 4.420 nan 0.000 0.268 189 P C 1.005 178.335 177.300 0.050 0.000 1.204 189 P CA 0.524 63.631 63.100 0.012 0.000 0.768 189 P CB 0.881 32.590 31.700 0.016 0.000 0.842 190 S N 1.611 117.344 115.700 0.056 0.000 2.400 190 S HA -0.206 4.264 4.470 0.000 0.000 0.232 190 S C 1.850 176.522 174.600 0.119 0.000 1.025 190 S CA 1.656 59.918 58.200 0.104 0.000 0.993 190 S CB -1.416 61.832 63.200 0.080 0.000 0.808 190 S HN 0.552 nan 8.310 nan 0.000 0.478 191 S N 2.365 118.110 115.700 0.076 0.000 2.447 191 S HA -0.085 4.385 4.470 0.000 0.000 0.233 191 S C 1.898 176.540 174.600 0.071 0.000 1.006 191 S CA 1.040 59.276 58.200 0.060 0.000 0.957 191 S CB -0.871 62.352 63.200 0.038 0.000 0.773 191 S HN 0.797 nan 8.310 nan 0.000 0.507 192 S N -1.347 114.411 115.700 0.097 0.000 2.558 192 S HA 0.172 4.642 4.470 0.000 0.000 0.217 192 S C -0.106 174.605 174.600 0.184 0.000 0.975 192 S CA -0.659 57.606 58.200 0.107 0.000 0.912 192 S CB -0.503 62.751 63.200 0.090 0.000 0.776 192 S HN 0.759 nan 8.310 nan 0.000 0.526 193 W N 2.795 124.095 121.300 -0.000 0.000 2.785 193 W HA 0.585 5.245 4.660 0.000 0.000 0.333 193 W C -2.571 173.954 176.519 0.009 0.000 1.062 193 W CA -2.060 55.289 57.345 0.007 0.000 1.233 193 W CB 1.789 31.251 29.460 0.002 0.000 1.413 193 W HN -0.159 nan 8.180 nan 0.000 0.489 194 P HA -0.027 nan 4.420 nan 0.000 0.255 194 P C 1.084 178.230 177.300 -0.257 0.000 1.301 194 P CA 0.855 63.453 63.100 -0.837 0.000 0.817 194 P CB 0.150 31.233 31.700 -1.028 0.000 1.259 195 S N -0.079 115.547 115.700 -0.123 0.000 2.370 195 S HA -0.137 4.333 4.470 0.000 0.000 0.226 195 S C 0.790 175.391 174.600 0.003 0.000 1.033 195 S CA 0.748 58.918 58.200 -0.049 0.000 1.011 195 S CB -0.775 62.412 63.200 -0.022 0.000 0.852 195 S HN 0.304 nan 8.310 nan 0.000 0.457 196 E N 1.301 121.534 120.200 0.055 0.000 2.151 196 E HA 0.393 4.743 4.350 0.000 0.000 0.275 196 E C -0.682 176.008 176.600 0.150 0.000 0.936 196 E CA -0.396 56.056 56.400 0.086 0.000 0.777 196 E CB 1.558 31.312 29.700 0.090 0.000 1.108 196 E HN 0.164 nan 8.360 nan 0.000 0.401 197 T N 1.676 116.310 114.554 0.134 0.000 2.926 197 T HA 0.194 4.544 4.350 0.000 0.000 0.307 197 T C -0.485 174.357 174.700 0.236 0.000 1.059 197 T CA -0.300 61.911 62.100 0.185 0.000 1.122 197 T CB 0.394 69.338 68.868 0.126 0.000 0.972 197 T HN 0.151 nan 8.240 nan 0.000 0.545 198 V N 4.798 124.899 119.914 0.312 0.000 2.482 198 V HA 0.487 4.607 4.120 0.000 0.000 0.295 198 V C -0.075 176.217 176.094 0.331 0.000 1.026 198 V CA -0.722 61.759 62.300 0.301 0.000 0.856 198 V CB 2.046 33.994 31.823 0.209 0.000 1.001 198 V HN 1.051 nan 8.190 nan 0.000 0.424 199 T N 3.570 118.301 114.554 0.295 0.000 2.886 199 T HA 0.439 4.789 4.350 0.000 0.000 0.292 199 T C -0.366 174.299 174.700 -0.059 0.000 1.012 199 T CA -0.440 61.746 62.100 0.143 0.000 0.982 199 T CB 1.514 70.421 68.868 0.064 0.000 1.018 199 T HN 0.954 nan 8.240 nan 0.000 0.451 200 c N 2.984 121.332 118.600 -0.419 0.000 2.358 200 c HA 0.789 5.359 4.570 0.000 0.000 0.342 200 c C -0.272 173.510 174.090 -0.514 0.000 1.234 200 c CA -1.014 54.697 56.329 -1.030 0.000 1.969 200 c CB -0.762 40.781 42.510 -1.612 0.000 2.346 200 c HN 0.923 nan 8.230 nan 0.000 0.525 201 N N 1.955 120.378 118.700 -0.461 0.000 2.417 201 N HA 0.605 5.345 4.740 0.000 0.000 0.274 201 N C -1.294 174.058 175.510 -0.263 0.000 0.987 201 N CA -0.585 52.305 53.050 -0.267 0.000 0.912 201 N CB 1.958 40.337 38.487 -0.181 0.000 1.177 201 N HN 0.619 nan 8.380 nan 0.000 0.490 202 V N 1.240 121.029 119.914 -0.208 0.000 2.350 202 V HA 0.712 4.832 4.120 0.000 0.000 0.285 202 V C -0.226 175.786 176.094 -0.137 0.000 1.014 202 V CA -0.838 61.350 62.300 -0.187 0.000 0.831 202 V CB 1.036 32.741 31.823 -0.196 0.000 1.000 202 V HN 0.820 nan 8.190 nan 0.000 0.433 203 A N 3.438 126.186 122.820 -0.121 0.000 2.292 203 A HA 0.641 4.961 4.320 0.000 0.000 0.319 203 A C -0.311 177.236 177.584 -0.061 0.000 1.206 203 A CA -0.419 51.568 52.037 -0.083 0.000 0.835 203 A CB 0.392 19.344 19.000 -0.081 0.000 1.164 203 A HN 0.970 nan 8.150 nan 0.000 0.505 204 H N 4.770 123.745 119.070 -0.158 0.000 2.675 204 H HA 0.267 4.823 4.556 0.000 0.000 0.258 204 H C -2.218 173.044 175.328 -0.110 0.000 1.271 204 H CA -1.873 54.069 56.048 -0.177 0.000 1.462 204 H CB 1.367 31.019 29.762 -0.184 0.000 1.467 204 H HN 0.398 nan 8.280 nan 0.000 0.501 205 P HA -0.218 nan 4.420 nan 0.000 0.217 205 P C 1.424 178.544 177.300 -0.301 0.000 1.158 205 P CA 2.094 65.052 63.100 -0.236 0.000 0.887 205 P CB 0.155 31.743 31.700 -0.187 0.000 0.792 206 A N -0.396 122.101 122.820 -0.537 0.000 2.024 206 A HA -0.160 4.160 4.320 0.000 0.000 0.220 206 A C 2.079 179.543 177.584 -0.200 0.000 1.164 206 A CA 2.197 54.008 52.037 -0.376 0.000 0.643 206 A CB -1.237 17.519 19.000 -0.407 0.000 0.806 206 A HN 0.389 nan 8.150 nan 0.000 0.451 207 S N -2.659 112.936 115.700 -0.175 0.000 2.578 207 S HA 0.296 4.766 4.470 0.000 0.000 0.231 207 S C 0.512 175.125 174.600 0.022 0.000 0.994 207 S CA 0.714 58.945 58.200 0.052 0.000 0.956 207 S CB -0.221 63.145 63.200 0.277 0.000 0.870 207 S HN 0.722 nan 8.310 nan 0.000 0.494 208 S N 1.541 117.219 115.700 -0.038 0.000 3.614 208 S HA -0.133 4.337 4.470 0.000 0.000 0.360 208 S C 0.312 174.910 174.600 -0.004 0.000 1.023 208 S CA 1.017 59.201 58.200 -0.027 0.000 1.114 208 S CB -2.521 60.670 63.200 -0.016 0.000 0.907 208 S HN 1.171 nan 8.310 nan 0.000 0.470 209 T N -1.605 112.957 114.554 0.013 0.000 2.887 209 T HA 0.739 5.089 4.350 0.000 0.000 0.288 209 T C -0.863 173.833 174.700 -0.008 0.000 1.021 209 T CA -0.920 61.188 62.100 0.013 0.000 1.000 209 T CB 2.491 71.380 68.868 0.036 0.000 1.034 209 T HN 0.298 nan 8.240 nan 0.000 0.467 210 K N 2.130 122.514 120.400 -0.026 0.000 2.687 210 K HA 0.547 4.867 4.320 0.000 0.000 0.249 210 K C -1.021 175.546 176.600 -0.055 0.000 0.994 210 K CA -0.789 55.470 56.287 -0.048 0.000 0.913 210 K CB 1.571 34.042 32.500 -0.047 0.000 1.202 210 K HN 0.775 nan 8.250 nan 0.000 0.460 211 V N -0.446 119.423 119.914 -0.075 0.000 2.919 211 V HA 0.677 4.797 4.120 0.000 0.000 0.316 211 V C -0.866 175.170 176.094 -0.097 0.000 1.077 211 V CA -0.668 61.587 62.300 -0.076 0.000 0.977 211 V CB 1.950 33.726 31.823 -0.078 0.000 1.039 211 V HN 0.629 nan 8.190 nan 0.000 0.441 212 D N 1.600 121.953 120.400 -0.078 0.000 2.342 212 D HA 0.628 5.268 4.640 0.000 0.000 0.243 212 D C -1.050 175.209 176.300 -0.068 0.000 1.019 212 D CA -0.393 53.554 54.000 -0.087 0.000 0.864 212 D CB 2.363 43.129 40.800 -0.057 0.000 1.315 212 D HN 0.681 nan 8.370 nan 0.000 0.468 213 K N 1.492 121.845 120.400 -0.079 0.000 2.640 213 K HA 0.196 4.516 4.320 0.000 0.000 0.245 213 K C -0.869 175.742 176.600 0.019 0.000 0.962 213 K CA -0.639 55.632 56.287 -0.026 0.000 0.896 213 K CB 1.102 33.582 32.500 -0.034 0.000 1.147 213 K HN 0.194 nan 8.250 nan 0.000 0.445 214 K N 4.864 125.303 120.400 0.064 0.000 2.326 214 K HA 0.243 4.563 4.320 0.000 0.000 0.275 214 K C -0.379 176.329 176.600 0.180 0.000 1.018 214 K CA -0.467 55.893 56.287 0.121 0.000 0.962 214 K CB 0.523 33.088 32.500 0.108 0.000 0.953 214 K HN 0.527 nan 8.250 nan 0.000 0.475 215 I N 6.339 127.070 120.570 0.270 0.000 2.306 215 I HA 0.131 4.301 4.170 0.000 0.000 0.288 215 I C 0.068 176.489 176.117 0.507 0.000 1.036 215 I CA -0.640 60.861 61.300 0.334 0.000 1.221 215 I CB 0.519 38.696 38.000 0.294 0.000 1.385 215 I HN 0.366 nan 8.210 nan 0.000 0.472 216 V N 5.867 126.011 119.914 0.384 0.000 2.815 216 V HA 0.736 4.856 4.120 0.000 0.000 0.314 216 V C -2.419 173.870 176.094 0.325 0.000 1.064 216 V CA -2.083 60.397 62.300 0.301 0.000 0.952 216 V CB 1.505 33.404 31.823 0.126 0.000 1.020 216 V HN 0.505 nan 8.190 nan 0.000 0.439 217 P HA 0.205 nan 4.420 nan 0.000 0.268 217 P C -0.545 176.822 177.300 0.112 0.000 1.208 217 P CA -0.152 63.017 63.100 0.115 0.000 0.777 217 P CB 0.411 31.988 31.700 -0.205 0.000 0.875 218 R N 1.611 122.193 120.500 0.136 0.000 2.489 218 R HA 0.082 4.422 4.340 0.000 0.000 0.287 218 R C 0.752 177.082 176.300 0.049 0.000 1.053 218 R CA -0.147 56.007 56.100 0.090 0.000 1.036 218 R CB -0.171 30.182 30.300 0.088 0.000 0.966 218 R HN 0.567 nan 8.270 nan 0.000 0.432 219 D N 0.000 120.422 120.400 0.036 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.011 54.000 0.018 0.000 0.868 219 D CB 0.000 40.811 40.800 0.018 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683