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 1ko2_1_A DATA FIRST_RESID 30 DATA SEQUENCE EYPTVSEIPV GEVRLYXQIA DGVWSHIATQ SFDGAXVYPS NGLIVRDGDE DATA SEQUENCE LLLIDTAWGA KNTAALLAEI EXKQIGLPXV TRAVSTHFHD DRVGGVDVLR DATA SEQUENCE AAXGVATYAS PSTRRLAEVE GXXXXXXXXX XXXXXNEIPT HSLEGLSSSG DATA SEQUENCE DAVRFGPVEL FYPGAAHSTD NLVVYVXXXP SAXXXSVLYG GXAIYELSRT DATA SEQUENCE SAGNVADADL AEWPTSIERI QQHYPEAQFV IPGHGLXXXX XXXXXXXPGG DATA SEQUENCE LDLLKHTTNV VKAHTN 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.671 176.600 0.119 0.000 1.382 30 E CA 0.000 56.486 56.400 0.143 0.000 0.976 30 E CB 0.000 29.820 29.700 0.200 0.000 0.812 31 Y N 3.846 124.078 120.300 -0.113 0.000 2.359 31 Y HA 0.353 4.901 4.550 -0.003 0.000 0.334 31 Y C -2.349 173.463 175.900 -0.147 0.000 1.058 31 Y CA -1.855 56.029 58.100 -0.360 0.000 1.244 31 Y CB 0.828 39.053 38.460 -0.392 0.000 1.187 31 Y HN -0.050 nan 8.280 nan 0.000 0.510 32 P HA 0.012 nan 4.420 nan 0.000 0.264 32 P C -0.706 176.554 177.300 -0.067 0.000 1.183 32 P CA 0.389 63.361 63.100 -0.214 0.000 0.763 32 P CB 0.526 32.072 31.700 -0.256 0.000 0.807 33 T N -2.204 112.356 114.554 0.009 0.000 2.858 33 T HA 0.307 4.656 4.350 -0.002 0.000 0.285 33 T C 1.127 175.846 174.700 0.031 0.000 1.052 33 T CA -0.375 61.760 62.100 0.059 0.000 1.009 33 T CB 0.736 69.644 68.868 0.067 0.000 1.241 33 T HN 0.120 nan 8.240 nan 0.000 0.542 34 V N -0.593 119.345 119.914 0.040 0.000 2.982 34 V HA -0.041 4.077 4.120 -0.002 0.000 0.265 34 V C 2.125 178.226 176.094 0.011 0.000 1.122 34 V CA 1.782 64.092 62.300 0.017 0.000 1.143 34 V CB -1.695 30.140 31.823 0.020 0.000 0.726 34 V HN 0.807 nan 8.190 nan 0.000 0.507 35 S N 0.876 116.587 115.700 0.018 0.000 2.406 35 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 35 S C 1.684 176.289 174.600 0.008 0.000 1.020 35 S CA 1.577 59.786 58.200 0.014 0.000 0.965 35 S CB -0.197 63.016 63.200 0.021 0.000 0.798 35 S HN 0.733 nan 8.310 nan 0.000 0.488 36 E N 0.299 120.502 120.200 0.005 0.000 2.474 36 E HA 0.292 4.641 4.350 -0.002 0.000 0.195 36 E C -0.208 176.388 176.600 -0.007 0.000 1.039 36 E CA 0.198 56.598 56.400 0.000 0.000 0.881 36 E CB 0.289 29.989 29.700 0.000 0.000 0.970 36 E HN 0.439 nan 8.360 nan 0.000 0.486 37 I N 2.618 123.182 120.570 -0.010 0.000 2.466 37 I HA 0.265 4.434 4.170 -0.002 0.000 0.279 37 I C -2.453 173.651 176.117 -0.022 0.000 1.033 37 I CA -2.473 58.817 61.300 -0.016 0.000 1.123 37 I CB 1.772 39.761 38.000 -0.018 0.000 1.237 37 I HN -0.209 nan 8.210 nan 0.000 0.460 38 P HA 0.091 nan 4.420 nan 0.000 0.275 38 P C 0.065 177.340 177.300 -0.042 0.000 1.227 38 P CA -0.133 62.949 63.100 -0.030 0.000 0.781 38 P CB 1.200 32.885 31.700 -0.025 0.000 0.906 39 V N 2.605 122.487 119.914 -0.053 0.000 2.726 39 V HA 0.067 4.186 4.120 -0.002 0.000 0.304 39 V C 1.906 177.959 176.094 -0.068 0.000 1.115 39 V CA 2.143 64.399 62.300 -0.073 0.000 1.264 39 V CB -0.910 30.865 31.823 -0.079 0.000 0.867 39 V HN 1.117 nan 8.190 nan 0.000 0.498 40 G N 3.253 112.007 108.800 -0.077 0.000 2.195 40 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.246 40 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.246 40 G C 0.035 174.906 174.900 -0.048 0.000 0.984 40 G CA 0.244 45.304 45.100 -0.066 0.000 0.633 40 G HN 0.672 nan 8.290 nan 0.000 0.525 41 E N -0.838 119.337 120.200 -0.041 0.000 2.264 41 E HA 0.716 5.064 4.350 -0.002 0.000 0.260 41 E C -0.658 175.930 176.600 -0.020 0.000 0.961 41 E CA -0.835 55.547 56.400 -0.030 0.000 0.834 41 E CB 2.682 32.366 29.700 -0.027 0.000 1.230 41 E HN 0.166 nan 8.360 nan 0.000 0.412 42 V N 1.427 121.331 119.914 -0.016 0.000 2.925 42 V HA 0.501 4.619 4.120 -0.002 0.000 0.311 42 V C -0.601 175.492 176.094 -0.002 0.000 1.104 42 V CA -0.966 61.334 62.300 0.001 0.000 0.954 42 V CB 2.036 33.855 31.823 -0.007 0.000 1.022 42 V HN 0.539 nan 8.190 nan 0.000 0.427 43 R N 3.048 123.556 120.500 0.014 0.000 2.744 43 R HA 0.714 5.053 4.340 -0.002 0.000 0.279 43 R C -1.454 174.869 176.300 0.038 0.000 0.977 43 R CA -0.705 55.401 56.100 0.009 0.000 0.906 43 R CB 2.339 32.635 30.300 -0.007 0.000 1.197 43 R HN 0.594 nan 8.270 nan 0.000 0.463 44 L N 1.828 123.077 121.223 0.044 0.000 2.331 44 L HA 0.554 4.893 4.340 -0.002 0.000 0.275 44 L C -0.534 176.453 176.870 0.196 0.000 1.022 44 L CA -0.920 53.978 54.840 0.097 0.000 0.812 44 L CB 1.064 43.112 42.059 -0.018 0.000 1.257 44 L HN 0.508 nan 8.230 nan 0.000 0.435 48 I N 0.102 120.454 120.570 -0.364 0.000 2.703 48 I HA 0.202 4.371 4.170 -0.002 0.000 0.259 48 I C 0.965 176.797 176.117 -0.475 0.000 1.151 48 I CA 0.868 62.018 61.300 -0.249 0.000 1.470 48 I CB 0.399 38.317 38.000 -0.137 0.000 1.112 48 I HN 0.556 nan 8.210 nan 0.000 0.437 49 A N -0.244 122.269 122.820 -0.512 0.000 2.506 49 A HA 0.354 4.672 4.320 -0.002 0.000 0.305 49 A C -1.618 175.662 177.584 -0.506 0.000 1.166 49 A CA -0.610 51.142 52.037 -0.474 0.000 0.638 49 A CB 0.336 19.045 19.000 -0.486 0.000 1.336 49 A HN 0.017 nan 8.150 nan 0.000 0.493 50 D N -0.173 119.993 120.400 -0.390 0.000 2.383 50 D HA 0.431 5.070 4.640 -0.002 0.000 0.252 50 D C 1.338 177.366 176.300 -0.453 0.000 1.166 50 D CA 2.020 55.789 54.000 -0.385 0.000 0.879 50 D CB 0.464 41.123 40.800 -0.234 0.000 1.164 50 D HN 1.808 nan 8.370 nan 0.000 0.462 51 G N 2.312 110.734 108.800 -0.630 0.000 2.166 51 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 51 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 51 G C -0.002 174.536 174.900 -0.603 0.000 0.986 51 G CA 0.535 45.301 45.100 -0.556 0.000 0.683 51 G HN 0.579 nan 8.290 nan 0.000 0.527 52 V N 0.464 119.859 119.914 -0.865 0.000 2.525 52 V HA 0.753 4.872 4.120 -0.002 0.000 0.299 52 V C -0.129 175.689 176.094 -0.459 0.000 1.034 52 V CA -1.064 60.978 62.300 -0.430 0.000 0.863 52 V CB 1.471 33.110 31.823 -0.307 0.000 0.999 52 V HN 0.322 nan 8.190 nan 0.000 0.423 53 W N 1.595 122.871 121.300 -0.040 0.000 2.975 53 W HA 0.672 5.331 4.660 -0.002 0.000 0.342 53 W C -0.077 176.466 176.519 0.039 0.000 1.168 53 W CA -0.780 56.565 57.345 -0.000 0.000 1.141 53 W CB 2.431 31.893 29.460 0.003 0.000 1.445 53 W HN 0.551 nan 8.180 nan 0.000 0.560 54 S N 0.109 116.029 115.700 0.367 0.000 2.503 54 S HA 0.560 5.029 4.470 -0.002 0.000 0.301 54 S C -1.061 173.668 174.600 0.215 0.000 1.087 54 S CA -0.630 57.701 58.200 0.219 0.000 1.042 54 S CB 1.494 64.876 63.200 0.303 0.000 1.043 54 S HN 0.468 nan 8.310 nan 0.000 0.489 55 H N 0.336 119.461 119.070 0.091 0.000 2.466 55 H HA 0.769 5.324 4.556 -0.003 0.000 0.338 55 H C -1.231 174.136 175.328 0.065 0.000 1.091 55 H CA -1.026 55.053 56.048 0.052 0.000 1.207 55 H CB 0.492 30.259 29.762 0.008 0.000 1.466 55 H HN 0.491 nan 8.280 nan 0.000 0.493 56 I N 2.959 123.616 120.570 0.145 0.000 2.378 56 I HA 0.617 4.786 4.170 -0.002 0.000 0.291 56 I C -0.276 175.907 176.117 0.109 0.000 0.992 56 I CA -0.603 60.755 61.300 0.096 0.000 1.154 56 I CB 1.722 39.720 38.000 -0.005 0.000 1.315 56 I HN 0.932 nan 8.210 nan 0.000 0.448 57 A N 3.659 126.549 122.820 0.115 0.000 2.393 57 A HA 0.793 5.112 4.320 -0.002 0.000 0.306 57 A C -0.385 177.194 177.584 -0.008 0.000 1.050 57 A CA -0.586 51.492 52.037 0.068 0.000 0.724 57 A CB 0.952 20.024 19.000 0.119 0.000 1.248 57 A HN 0.588 nan 8.150 nan 0.000 0.424 58 T N 3.524 118.044 114.554 -0.057 0.000 2.794 58 T HA 0.430 4.778 4.350 -0.002 0.000 0.296 58 T C -0.218 174.351 174.700 -0.218 0.000 0.949 58 T CA -0.104 61.914 62.100 -0.137 0.000 1.101 58 T CB 0.445 69.256 68.868 -0.095 0.000 0.905 58 T HN 0.611 nan 8.240 nan 0.000 0.516 59 Q N 1.498 121.044 119.800 -0.424 0.000 2.301 59 Q HA 0.565 4.904 4.340 -0.002 0.000 0.267 59 Q C -0.474 175.298 176.000 -0.380 0.000 1.035 59 Q CA -0.685 54.850 55.803 -0.446 0.000 0.856 59 Q CB 2.148 30.593 28.738 -0.488 0.000 1.337 59 Q HN 0.595 nan 8.270 nan 0.000 0.450 60 S N 1.918 117.481 115.700 -0.230 0.000 2.530 60 S HA 0.701 5.170 4.470 -0.002 0.000 0.322 60 S C -1.610 173.039 174.600 0.081 0.000 1.085 60 S CA -0.508 57.652 58.200 -0.067 0.000 1.096 60 S CB 0.055 63.196 63.200 -0.099 0.000 0.988 60 S HN 0.462 nan 8.310 nan 0.000 0.466 61 F N 4.506 124.508 119.950 0.088 0.000 2.573 61 F HA 0.394 4.919 4.527 -0.003 0.000 0.316 61 F C -0.168 175.723 175.800 0.152 0.000 1.148 61 F CA -0.548 57.559 58.000 0.179 0.000 0.940 61 F CB 1.398 40.655 39.000 0.428 0.000 1.214 61 F HN 0.736 nan 8.300 nan 0.000 0.448 62 D N 4.833 124.838 120.400 -0.658 0.000 2.740 62 D HA -0.098 4.541 4.640 -0.002 0.000 0.231 62 D C 1.058 177.278 176.300 -0.133 0.000 1.194 62 D CA 2.255 55.946 54.000 -0.516 0.000 0.673 62 D CB -0.849 39.455 40.800 -0.827 0.000 0.995 62 D HN 1.494 nan 8.370 nan 0.000 0.411 63 G N -0.867 107.890 108.800 -0.072 0.000 2.320 63 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.242 63 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.242 63 G C 0.622 175.551 174.900 0.048 0.000 1.033 63 G CA 0.858 45.954 45.100 -0.007 0.000 0.620 63 G HN 1.470 nan 8.290 nan 0.000 0.517 67 Y N 3.936 124.255 120.300 0.032 0.000 2.624 67 Y HA 0.920 5.469 4.550 -0.003 0.000 0.334 67 Y C -3.197 172.692 175.900 -0.019 0.000 1.155 67 Y CA -2.485 55.618 58.100 0.006 0.000 1.046 67 Y CB 2.299 40.748 38.460 -0.018 0.000 1.316 67 Y HN 0.421 nan 8.280 nan 0.000 0.457 68 P HA 0.247 nan 4.420 nan 0.000 0.290 68 P C -0.843 176.560 177.300 0.172 0.000 1.276 68 P CA -0.188 62.947 63.100 0.060 0.000 0.808 68 P CB 2.081 33.861 31.700 0.134 0.000 0.966 69 S N 2.999 118.767 115.700 0.114 0.000 2.472 69 S HA 0.417 4.886 4.470 -0.002 0.000 0.303 69 S C -0.407 174.337 174.600 0.239 0.000 1.099 69 S CA -0.702 57.658 58.200 0.266 0.000 1.077 69 S CB 0.053 63.404 63.200 0.250 0.000 1.031 69 S HN 0.301 nan 8.310 nan 0.000 0.487 70 N N 2.099 120.969 118.700 0.283 0.000 2.456 70 N HA 0.634 5.373 4.740 -0.002 0.000 0.296 70 N C -0.002 175.429 175.510 -0.132 0.000 1.102 70 N CA -0.345 52.773 53.050 0.114 0.000 0.924 70 N CB 1.788 40.421 38.487 0.243 0.000 1.186 70 N HN 0.755 nan 8.380 nan 0.000 0.492 71 G N -0.088 108.270 108.800 -0.736 0.000 2.798 71 G HA2 0.687 4.645 3.960 -0.002 0.000 0.286 71 G HA3 0.687 4.645 3.960 -0.002 0.000 0.286 71 G C -1.623 172.760 174.900 -0.861 0.000 1.389 71 G CA -0.258 44.124 45.100 -1.196 0.000 0.894 71 G HN 0.376 nan 8.290 nan 0.000 0.488 72 L N -0.714 120.208 121.223 -0.501 0.000 2.371 72 L HA 0.799 5.138 4.340 -0.002 0.000 0.262 72 L C -1.042 175.883 176.870 0.093 0.000 1.006 72 L CA -0.768 53.960 54.840 -0.187 0.000 0.818 72 L CB 2.177 44.055 42.059 -0.302 0.000 1.354 72 L HN 0.462 nan 8.230 nan 0.000 0.415 73 I N 3.669 124.344 120.570 0.176 0.000 2.534 73 I HA 0.519 4.687 4.170 -0.002 0.000 0.288 73 I C -1.295 175.014 176.117 0.319 0.000 1.077 73 I CA -0.778 60.651 61.300 0.214 0.000 1.051 73 I CB 2.091 40.182 38.000 0.150 0.000 1.234 73 I HN 0.136 nan 8.210 nan 0.000 0.425 74 V N 5.650 125.701 119.914 0.229 0.000 2.443 74 V HA 0.406 4.525 4.120 -0.002 0.000 0.293 74 V C 0.164 176.379 176.094 0.201 0.000 1.021 74 V CA -0.770 61.652 62.300 0.203 0.000 0.848 74 V CB 1.750 33.629 31.823 0.093 0.000 0.998 74 V HN 0.713 nan 8.190 nan 0.000 0.424 75 R N 2.640 123.304 120.500 0.274 0.000 2.484 75 R HA 0.107 4.446 4.340 -0.002 0.000 0.293 75 R C -0.546 175.804 176.300 0.082 0.000 1.023 75 R CA 0.168 56.393 56.100 0.207 0.000 1.037 75 R CB 0.271 30.712 30.300 0.235 0.000 0.951 75 R HN 0.825 nan 8.270 nan 0.000 0.418 76 D N 4.160 124.591 120.400 0.052 0.000 2.434 76 D HA 0.299 4.938 4.640 -0.002 0.000 0.275 76 D C 0.659 176.958 176.300 -0.002 0.000 1.172 76 D CA 0.698 54.702 54.000 0.007 0.000 0.916 76 D CB 0.647 41.437 40.800 -0.018 0.000 1.041 76 D HN 0.760 nan 8.370 nan 0.000 0.501 77 G N 3.681 112.482 108.800 0.001 0.000 2.720 77 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.293 77 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.293 77 G C 0.541 175.448 174.900 0.011 0.000 1.256 77 G CA 0.341 45.440 45.100 -0.002 0.000 0.974 77 G HN 0.488 nan 8.290 nan 0.000 0.551 78 D N 2.376 122.779 120.400 0.006 0.000 2.469 78 D HA 0.275 4.914 4.640 -0.002 0.000 0.215 78 D C 0.934 177.239 176.300 0.008 0.000 1.154 78 D CA 0.566 54.573 54.000 0.011 0.000 0.832 78 D CB 0.685 41.488 40.800 0.004 0.000 1.008 78 D HN 0.694 nan 8.370 nan 0.000 0.506 79 E N 0.056 120.260 120.200 0.007 0.000 2.469 79 E HA 0.670 5.019 4.350 -0.002 0.000 0.246 79 E C -0.300 176.310 176.600 0.015 0.000 0.969 79 E CA -0.882 55.520 56.400 0.003 0.000 0.881 79 E CB 2.060 31.756 29.700 -0.006 0.000 1.320 79 E HN -0.129 nan 8.360 nan 0.000 0.421 80 L N 1.345 122.574 121.223 0.009 0.000 2.431 80 L HA 0.419 4.758 4.340 -0.002 0.000 0.266 80 L C -1.378 175.514 176.870 0.036 0.000 0.978 80 L CA -1.047 53.806 54.840 0.022 0.000 0.822 80 L CB 1.866 43.908 42.059 -0.029 0.000 1.310 80 L HN 0.307 nan 8.230 nan 0.000 0.409 81 L N 3.827 125.089 121.223 0.065 0.000 2.296 81 L HA 0.601 4.940 4.340 -0.002 0.000 0.286 81 L C -1.065 175.865 176.870 0.100 0.000 1.023 81 L CA -0.281 54.614 54.840 0.093 0.000 0.812 81 L CB 1.530 43.654 42.059 0.107 0.000 1.223 81 L HN 0.494 nan 8.230 nan 0.000 0.421 82 L N 6.277 127.561 121.223 0.103 0.000 2.309 82 L HA 0.622 4.961 4.340 -0.002 0.000 0.282 82 L C -1.047 175.894 176.870 0.119 0.000 1.036 82 L CA -0.170 54.726 54.840 0.094 0.000 0.806 82 L CB 1.304 43.395 42.059 0.053 0.000 1.220 82 L HN 0.470 nan 8.230 nan 0.000 0.429 83 I N 4.984 125.624 120.570 0.116 0.000 2.354 83 I HA 0.413 4.581 4.170 -0.002 0.000 0.286 83 I C -0.677 175.524 176.117 0.141 0.000 1.007 83 I CA -0.279 61.081 61.300 0.100 0.000 1.167 83 I CB 0.436 38.444 38.000 0.015 0.000 1.320 83 I HN 0.659 nan 8.210 nan 0.000 0.458 84 D N 2.357 122.858 120.400 0.169 0.000 10.788 84 D HA -0.134 4.505 4.640 -0.002 0.000 0.346 84 D C 0.377 176.816 176.300 0.232 0.000 3.133 84 D CA 0.713 54.828 54.000 0.191 0.000 2.671 84 D CB 0.250 41.177 40.800 0.211 0.000 1.209 84 D HN 0.702 nan 8.370 nan 0.000 0.941 85 T N -2.448 112.207 114.554 0.169 0.000 2.833 85 T HA 0.639 4.988 4.350 -0.002 0.000 0.292 85 T C 0.922 175.763 174.700 0.235 0.000 1.031 85 T CA 0.108 62.288 62.100 0.132 0.000 0.937 85 T CB 1.248 70.183 68.868 0.111 0.000 1.256 85 T HN 0.682 nan 8.240 nan 0.000 0.551 86 A N -0.926 121.998 122.820 0.172 0.000 2.574 86 A HA 0.431 4.750 4.320 -0.002 0.000 0.283 86 A C 0.046 177.817 177.584 0.313 0.000 1.270 86 A CA -0.541 51.635 52.037 0.231 0.000 0.945 86 A CB -1.099 17.959 19.000 0.097 0.000 1.127 86 A HN 0.923 nan 8.150 nan 0.000 0.522 87 W N -0.799 120.541 121.300 0.067 0.000 3.195 87 W HA 0.092 4.750 4.660 -0.003 0.000 0.448 87 W C 0.335 176.873 176.519 0.032 0.000 1.818 87 W CA 1.565 58.941 57.345 0.052 0.000 0.487 87 W CB -1.253 28.241 29.460 0.057 0.000 2.865 87 W HN 2.076 nan 8.180 nan 0.000 0.474 88 G N 2.097 111.142 108.800 0.408 0.000 2.663 88 G HA2 0.367 4.326 3.960 -0.002 0.000 0.686 88 G HA3 0.367 4.326 3.960 -0.002 0.000 0.686 88 G C 0.711 175.667 174.900 0.094 0.000 1.246 88 G CA 0.699 45.916 45.100 0.195 0.000 0.795 88 G HN 1.848 nan 8.290 nan 0.000 0.627 89 A N 0.988 123.843 122.820 0.058 0.000 1.849 89 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 89 A C 2.497 180.086 177.584 0.008 0.000 1.202 89 A CA 2.758 54.813 52.037 0.030 0.000 0.629 89 A CB -0.521 18.492 19.000 0.021 0.000 0.834 89 A HN 1.114 nan 8.150 nan 0.000 0.447 90 K N -0.015 120.379 120.400 -0.009 0.000 2.001 90 K HA -0.222 4.097 4.320 -0.002 0.000 0.214 90 K C 1.765 178.351 176.600 -0.024 0.000 1.050 90 K CA 2.270 58.542 56.287 -0.024 0.000 0.934 90 K CB -0.750 31.725 32.500 -0.042 0.000 0.718 90 K HN 0.470 nan 8.250 nan 0.000 0.443 91 N N 0.137 118.822 118.700 -0.024 0.000 2.149 91 N HA -0.112 4.626 4.740 -0.002 0.000 0.188 91 N C 1.757 177.263 175.510 -0.007 0.000 1.019 91 N CA 1.849 54.891 53.050 -0.014 0.000 0.857 91 N CB -0.736 37.753 38.487 0.002 0.000 0.997 91 N HN 0.305 nan 8.380 nan 0.000 0.426 92 T N 0.430 114.990 114.554 0.009 0.000 2.821 92 T HA 0.010 4.359 4.350 -0.002 0.000 0.267 92 T C 1.938 176.618 174.700 -0.034 0.000 1.046 92 T CA 1.170 63.264 62.100 -0.011 0.000 1.139 92 T CB -0.314 68.565 68.868 0.018 0.000 0.871 92 T HN 0.336 nan 8.240 nan 0.000 0.454 93 A N 1.477 124.283 122.820 -0.023 0.000 1.933 93 A HA 0.176 4.495 4.320 -0.002 0.000 0.218 93 A C 2.615 180.174 177.584 -0.041 0.000 1.175 93 A CA 1.717 53.736 52.037 -0.029 0.000 0.628 93 A CB -0.998 17.989 19.000 -0.021 0.000 0.814 93 A HN 0.499 nan 8.150 nan 0.000 0.444 94 A N -0.542 122.253 122.820 -0.040 0.000 1.969 94 A HA 0.038 4.357 4.320 -0.002 0.000 0.218 94 A C 2.087 179.633 177.584 -0.063 0.000 1.169 94 A CA 1.597 53.607 52.037 -0.046 0.000 0.635 94 A CB -0.525 18.452 19.000 -0.039 0.000 0.810 94 A HN 0.720 nan 8.150 nan 0.000 0.445 95 L N -0.087 121.088 121.223 -0.080 0.000 2.017 95 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 95 L C 2.216 179.007 176.870 -0.132 0.000 1.073 95 L CA 1.755 56.516 54.840 -0.133 0.000 0.745 95 L CB -0.616 41.317 42.059 -0.210 0.000 0.894 95 L HN 0.385 nan 8.230 nan 0.000 0.432 96 L N -0.384 120.776 121.223 -0.105 0.000 2.046 96 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 96 L C 2.709 179.528 176.870 -0.086 0.000 1.077 96 L CA 1.246 56.031 54.840 -0.093 0.000 0.747 96 L CB -1.049 40.972 42.059 -0.064 0.000 0.896 96 L HN 0.427 nan 8.230 nan 0.000 0.432 97 A N -0.051 122.726 122.820 -0.071 0.000 1.902 97 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 97 A C 2.189 179.729 177.584 -0.073 0.000 1.181 97 A CA 1.923 53.923 52.037 -0.063 0.000 0.623 97 A CB -0.432 18.538 19.000 -0.050 0.000 0.818 97 A HN 0.382 nan 8.150 nan 0.000 0.443 98 E N -0.058 120.093 120.200 -0.083 0.000 2.274 98 E HA -0.035 4.313 4.350 -0.002 0.000 0.194 98 E C 1.609 178.133 176.600 -0.127 0.000 0.996 98 E CA 0.873 57.219 56.400 -0.089 0.000 0.840 98 E CB -0.286 29.367 29.700 -0.079 0.000 0.772 98 E HN 0.671 nan 8.360 nan 0.000 0.491 99 I N 0.156 120.636 120.570 -0.149 0.000 2.400 99 I HA -0.065 4.104 4.170 -0.002 0.000 0.248 99 I C 1.642 177.658 176.117 -0.169 0.000 1.109 99 I CA 0.282 61.460 61.300 -0.204 0.000 1.425 99 I CB -0.179 37.698 38.000 -0.206 0.000 1.094 99 I HN 0.175 nan 8.210 nan 0.000 0.425 103 Q N 0.216 119.958 119.800 -0.097 0.000 2.163 103 Q HA 0.272 4.611 4.340 -0.002 0.000 0.198 103 Q C 1.738 177.667 176.000 -0.118 0.000 0.954 103 Q CA 1.470 57.215 55.803 -0.097 0.000 0.851 103 Q CB 0.654 29.320 28.738 -0.121 0.000 0.928 103 Q HN 0.468 nan 8.270 nan 0.000 0.459 104 I N -2.034 118.424 120.570 -0.186 0.000 3.718 104 I HA 0.157 4.325 4.170 -0.002 0.000 0.297 104 I C 1.378 177.426 176.117 -0.116 0.000 1.220 104 I CA 0.663 61.841 61.300 -0.203 0.000 1.381 104 I CB 0.343 38.065 38.000 -0.464 0.000 1.238 104 I HN 0.249 nan 8.210 nan 0.000 0.448 105 G N 1.622 110.355 108.800 -0.112 0.000 2.234 105 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.260 105 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.260 105 G C 0.134 174.997 174.900 -0.062 0.000 0.987 105 G CA -0.135 44.923 45.100 -0.071 0.000 0.625 105 G HN 0.114 nan 8.290 nan 0.000 0.532 106 L N 2.477 123.653 121.223 -0.078 0.000 2.375 106 L HA 0.559 4.898 4.340 -0.002 0.000 0.271 106 L C -0.855 175.979 176.870 -0.060 0.000 1.107 106 L CA -2.445 52.363 54.840 -0.054 0.000 0.806 106 L CB 0.595 42.631 42.059 -0.038 0.000 1.146 106 L HN 0.068 nan 8.230 nan 0.000 0.447 110 T N 0.822 115.395 114.554 0.031 0.000 3.040 110 T HA 0.379 4.728 4.350 -0.002 0.000 0.252 110 T C 0.673 175.432 174.700 0.098 0.000 1.064 110 T CA 0.231 62.359 62.100 0.047 0.000 1.110 110 T CB 0.508 69.391 68.868 0.025 0.000 0.921 110 T HN 0.547 nan 8.240 nan 0.000 0.480 111 R N 0.049 120.623 120.500 0.123 0.000 2.774 111 R HA 0.801 5.140 4.340 -0.002 0.000 0.272 111 R C -1.730 174.709 176.300 0.231 0.000 1.000 111 R CA -0.823 55.419 56.100 0.236 0.000 0.906 111 R CB 2.381 32.821 30.300 0.234 0.000 1.227 111 R HN 0.286 nan 8.270 nan 0.000 0.468 112 A N 1.321 124.328 122.820 0.312 0.000 2.486 112 A HA 0.672 4.990 4.320 -0.002 0.000 0.300 112 A C -1.383 176.347 177.584 0.243 0.000 1.048 112 A CA -0.610 51.562 52.037 0.224 0.000 0.696 112 A CB 1.953 21.046 19.000 0.156 0.000 1.278 112 A HN 0.318 nan 8.150 nan 0.000 0.405 113 V N 1.464 121.468 119.914 0.151 0.000 2.588 113 V HA 0.554 4.672 4.120 -0.002 0.000 0.304 113 V C 0.067 176.221 176.094 0.100 0.000 1.042 113 V CA -0.469 61.883 62.300 0.087 0.000 0.877 113 V CB 2.046 33.848 31.823 -0.035 0.000 0.996 113 V HN 0.884 nan 8.190 nan 0.000 0.425 114 S N 2.065 117.817 115.700 0.087 0.000 2.442 114 S HA 0.256 4.725 4.470 -0.002 0.000 0.297 114 S C 1.234 175.882 174.600 0.079 0.000 1.131 114 S CA -0.111 58.136 58.200 0.078 0.000 1.092 114 S CB 1.551 64.778 63.200 0.046 0.000 0.998 114 S HN 0.992 nan 8.310 nan 0.000 0.478 115 T N -0.265 114.360 114.554 0.119 0.000 2.995 115 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 115 T C 0.588 175.395 174.700 0.178 0.000 1.091 115 T CA 0.801 62.988 62.100 0.145 0.000 1.128 115 T CB -0.427 68.552 68.868 0.186 0.000 0.891 115 T HN 0.867 nan 8.240 nan 0.000 0.492 116 H N -1.149 117.920 119.070 -0.002 0.000 2.967 116 H HA 0.228 4.782 4.556 -0.003 0.000 0.318 116 H C 0.189 175.512 175.328 -0.009 0.000 1.375 116 H CA -0.832 55.207 56.048 -0.015 0.000 1.132 116 H CB 0.079 29.783 29.762 -0.096 0.000 1.848 116 H HN 0.052 nan 8.280 nan 0.000 0.524 117 F N 0.257 120.167 119.950 -0.067 0.000 2.451 117 F HA 0.187 4.714 4.527 -0.001 0.000 0.299 117 F C 0.555 176.327 175.800 -0.047 0.000 1.101 117 F CA 0.042 57.997 58.000 -0.075 0.000 1.436 117 F CB -1.154 37.832 39.000 -0.024 0.000 1.074 117 F HN 0.456 nan 8.300 nan 0.000 0.553 118 H N 1.066 119.584 119.070 -0.920 0.000 2.948 118 H HA -0.086 4.468 4.556 -0.003 0.000 0.351 118 H C 0.983 176.031 175.328 -0.466 0.000 1.079 118 H CA 0.300 55.914 56.048 -0.723 0.000 1.407 118 H CB 0.528 29.957 29.762 -0.556 0.000 1.373 118 H HN 0.142 nan 8.280 nan 0.000 0.605 119 D N 1.117 121.394 120.400 -0.206 0.000 2.228 119 D HA -0.201 4.438 4.640 -0.002 0.000 0.203 119 D C 1.540 177.583 176.300 -0.428 0.000 0.988 119 D CA 1.706 55.600 54.000 -0.177 0.000 0.864 119 D CB -0.020 40.766 40.800 -0.023 0.000 0.928 119 D HN 0.706 nan 8.370 nan 0.000 0.469 120 D N -1.058 118.850 120.400 -0.821 0.000 2.317 120 D HA -0.114 4.525 4.640 -0.002 0.000 0.211 120 D C 1.493 177.582 176.300 -0.351 0.000 0.966 120 D CA 0.386 53.733 54.000 -1.089 0.000 0.876 120 D CB -0.021 40.035 40.800 -1.241 0.000 0.927 120 D HN 0.168 nan 8.370 nan 0.000 0.519 121 R N 0.407 120.722 120.500 -0.309 0.000 2.279 121 R HA 0.127 4.466 4.340 -0.002 0.000 0.195 121 R C 2.171 178.425 176.300 -0.076 0.000 0.905 121 R CA 0.667 56.662 56.100 -0.175 0.000 1.044 121 R CB 0.114 30.204 30.300 -0.349 0.000 1.056 121 R HN 0.329 nan 8.270 nan 0.000 0.535 122 V N -2.972 116.894 119.914 -0.081 0.000 3.621 122 V HA 0.436 4.554 4.120 -0.002 0.000 0.263 122 V C 1.043 177.163 176.094 0.044 0.000 1.272 122 V CA 0.189 62.489 62.300 -0.001 0.000 1.080 122 V CB -0.044 31.786 31.823 0.012 0.000 0.816 122 V HN 0.030 nan 8.190 nan 0.000 0.451 123 G N 0.601 109.436 108.800 0.059 0.000 2.335 123 G HA2 0.456 4.415 3.960 -0.002 0.000 0.268 123 G HA3 0.456 4.415 3.960 -0.002 0.000 0.268 123 G C 1.035 176.025 174.900 0.151 0.000 1.228 123 G CA 0.667 45.853 45.100 0.144 0.000 0.968 123 G HN 1.494 nan 8.290 nan 0.000 0.459 124 G N 1.006 109.870 108.800 0.108 0.000 2.260 124 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.179 124 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.179 124 G C 1.219 176.153 174.900 0.057 0.000 1.002 124 G CA 0.351 45.501 45.100 0.082 0.000 0.677 124 G HN 0.788 nan 8.290 nan 0.000 0.486 125 V N 1.315 121.264 119.914 0.058 0.000 2.343 125 V HA -0.118 4.001 4.120 -0.002 0.000 0.247 125 V C 2.619 178.735 176.094 0.037 0.000 1.051 125 V CA 2.828 65.157 62.300 0.048 0.000 1.036 125 V CB -0.319 31.532 31.823 0.047 0.000 0.654 125 V HN 0.421 nan 8.190 nan 0.000 0.451 126 D N -0.324 120.097 120.400 0.035 0.000 2.123 126 D HA -0.142 4.496 4.640 -0.002 0.000 0.196 126 D C 2.144 178.457 176.300 0.022 0.000 0.992 126 D CA 1.238 55.253 54.000 0.026 0.000 0.833 126 D CB -0.377 40.439 40.800 0.027 0.000 0.954 126 D HN 0.310 nan 8.370 nan 0.000 0.455 127 V N 0.877 120.806 119.914 0.024 0.000 2.343 127 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 127 V C 2.596 178.698 176.094 0.014 0.000 1.051 127 V CA 1.116 63.426 62.300 0.016 0.000 1.036 127 V CB -0.387 31.445 31.823 0.015 0.000 0.654 127 V HN 0.213 nan 8.190 nan 0.000 0.451 128 L N -0.454 120.781 121.223 0.021 0.000 2.046 128 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 128 L C 2.719 179.605 176.870 0.028 0.000 1.077 128 L CA 1.991 56.845 54.840 0.023 0.000 0.747 128 L CB -0.663 41.417 42.059 0.036 0.000 0.896 128 L HN 0.274 nan 8.230 nan 0.000 0.432 129 R N 0.447 120.964 120.500 0.028 0.000 2.081 129 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 129 R C 2.236 178.547 176.300 0.018 0.000 1.131 129 R CA 1.451 57.565 56.100 0.024 0.000 0.960 129 R CB -0.204 30.105 30.300 0.015 0.000 0.856 129 R HN 0.339 nan 8.270 nan 0.000 0.436 130 A N 0.487 123.315 122.820 0.013 0.000 2.067 130 A HA 0.176 4.494 4.320 -0.002 0.000 0.219 130 A C 1.095 178.684 177.584 0.007 0.000 1.158 130 A CA 0.991 53.033 52.037 0.009 0.000 0.661 130 A CB -0.284 18.720 19.000 0.006 0.000 0.801 130 A HN 0.512 nan 8.150 nan 0.000 0.452 134 V N 1.967 121.907 119.914 0.043 0.000 2.530 134 V HA 0.628 4.747 4.120 -0.002 0.000 0.282 134 V C 0.835 176.985 176.094 0.094 0.000 1.048 134 V CA -0.033 62.307 62.300 0.067 0.000 0.997 134 V CB 1.334 33.193 31.823 0.060 0.000 0.987 134 V HN 0.528 nan 8.190 nan 0.000 0.477 135 A N 4.037 126.939 122.820 0.137 0.000 2.310 135 A HA 0.578 4.897 4.320 -0.002 0.000 0.300 135 A C 0.621 178.328 177.584 0.204 0.000 1.269 135 A CA -0.284 51.850 52.037 0.161 0.000 0.909 135 A CB -0.061 19.037 19.000 0.163 0.000 1.144 135 A HN 0.974 nan 8.150 nan 0.000 0.540 136 T N 0.693 115.316 114.554 0.116 0.000 2.845 136 T HA 0.651 5.000 4.350 -0.002 0.000 0.288 136 T C -0.564 174.151 174.700 0.025 0.000 0.980 136 T CA -0.186 61.992 62.100 0.129 0.000 1.071 136 T CB 0.448 69.362 68.868 0.077 0.000 0.941 136 T HN 0.394 nan 8.240 nan 0.000 0.487 137 Y N 0.826 121.185 120.300 0.099 0.000 2.598 137 Y HA 0.786 5.336 4.550 -0.001 0.000 0.340 137 Y C 0.318 176.211 175.900 -0.013 0.000 1.038 137 Y CA -0.869 57.262 58.100 0.051 0.000 1.100 137 Y CB 2.384 40.807 38.460 -0.061 0.000 1.281 137 Y HN 1.213 nan 8.280 nan 0.000 0.488 138 A N 0.259 123.163 122.820 0.140 0.000 2.569 138 A HA 0.538 4.857 4.320 -0.002 0.000 0.292 138 A C -0.796 176.802 177.584 0.024 0.000 1.032 138 A CA -0.561 51.508 52.037 0.052 0.000 0.669 138 A CB 0.199 19.226 19.000 0.046 0.000 1.290 138 A HN 0.912 nan 8.150 nan 0.000 0.422 139 S N 0.810 116.498 115.700 -0.020 0.000 2.589 139 S HA 0.438 4.906 4.470 -0.002 0.000 0.265 139 S C -1.835 172.734 174.600 -0.051 0.000 1.342 139 S CA -0.112 58.055 58.200 -0.055 0.000 1.005 139 S CB 0.441 63.567 63.200 -0.123 0.000 0.909 139 S HN 0.379 nan 8.310 nan 0.000 0.555 140 P HA -0.039 nan 4.420 nan 0.000 0.218 140 P C 1.787 179.034 177.300 -0.087 0.000 1.149 140 P CA 1.154 64.218 63.100 -0.060 0.000 0.817 140 P CB -0.073 31.592 31.700 -0.057 0.000 0.785 141 S N -1.405 114.221 115.700 -0.123 0.000 2.356 141 S HA -0.150 4.319 4.470 -0.002 0.000 0.223 141 S C 1.926 176.446 174.600 -0.133 0.000 1.032 141 S CA 2.166 60.273 58.200 -0.154 0.000 1.005 141 S CB -1.322 61.744 63.200 -0.224 0.000 0.867 141 S HN 0.102 nan 8.310 nan 0.000 0.449 142 T N 2.338 116.843 114.554 -0.083 0.000 2.708 142 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 142 T C 1.968 176.669 174.700 0.000 0.000 1.037 142 T CA 1.325 63.425 62.100 -0.000 0.000 1.146 142 T CB -0.280 68.613 68.868 0.042 0.000 0.865 142 T HN 0.437 nan 8.240 nan 0.000 0.435 143 R N 0.668 121.158 120.500 -0.017 0.000 2.091 143 R HA -0.053 4.286 4.340 -0.002 0.000 0.238 143 R C 2.693 178.970 176.300 -0.039 0.000 1.136 143 R CA 1.305 57.397 56.100 -0.014 0.000 0.959 143 R CB -0.287 30.000 30.300 -0.023 0.000 0.856 143 R HN 0.318 nan 8.270 nan 0.000 0.437 144 R N 1.247 121.702 120.500 -0.075 0.000 2.073 144 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 144 R C 2.199 178.412 176.300 -0.145 0.000 1.134 144 R CA 1.327 57.367 56.100 -0.098 0.000 0.952 144 R CB -0.259 29.974 30.300 -0.113 0.000 0.850 144 R HN 0.197 nan 8.270 nan 0.000 0.433 145 L N 0.427 121.502 121.223 -0.246 0.000 2.093 145 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 145 L C 2.760 179.480 176.870 -0.249 0.000 1.085 145 L CA 1.213 55.753 54.840 -0.500 0.000 0.755 145 L CB -0.502 40.881 42.059 -1.127 0.000 0.904 145 L HN 0.354 nan 8.230 nan 0.000 0.435 146 A N -0.153 122.676 122.820 0.015 0.000 1.877 146 A HA -0.268 4.050 4.320 -0.002 0.000 0.216 146 A C 2.245 179.886 177.584 0.095 0.000 1.186 146 A CA 1.869 54.017 52.037 0.185 0.000 0.620 146 A CB -0.536 18.555 19.000 0.151 0.000 0.822 146 A HN 0.476 nan 8.150 nan 0.000 0.443 147 E N -0.147 120.068 120.200 0.026 0.000 2.038 147 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 147 E C 1.872 178.480 176.600 0.013 0.000 1.000 147 E CA 1.810 58.218 56.400 0.013 0.000 0.803 147 E CB -0.210 29.482 29.700 -0.013 0.000 0.750 147 E HN 0.284 nan 8.360 nan 0.000 0.448 148 V N 0.954 120.857 119.914 -0.019 0.000 2.392 148 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 148 V C 2.283 178.396 176.094 0.033 0.000 1.059 148 V CA 2.182 64.473 62.300 -0.016 0.000 1.051 148 V CB -0.540 31.244 31.823 -0.066 0.000 0.658 148 V HN 0.282 nan 8.190 nan 0.000 0.455 149 E N -0.280 119.968 120.200 0.081 0.000 2.427 149 E HA 0.227 4.575 4.350 -0.002 0.000 0.196 149 E C 1.030 177.707 176.600 0.127 0.000 1.028 149 E CA 0.649 57.146 56.400 0.162 0.000 0.864 149 E CB -0.069 29.839 29.700 0.347 0.000 0.813 149 E HN 0.632 nan 8.360 nan 0.000 0.514 166 E N 0.613 120.857 120.200 0.073 0.000 2.418 166 E HA 0.290 4.639 4.350 -0.002 0.000 0.261 166 E C -0.266 176.364 176.600 0.051 0.000 1.070 166 E CA 0.319 56.753 56.400 0.056 0.000 0.931 166 E CB 0.727 30.460 29.700 0.056 0.000 0.954 166 E HN 0.293 nan 8.360 nan 0.000 0.439 167 I N 3.678 124.267 120.570 0.032 0.000 2.410 167 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 167 I C -2.296 173.825 176.117 0.007 0.000 1.009 167 I CA -2.415 58.898 61.300 0.022 0.000 1.111 167 I CB 1.527 39.531 38.000 0.008 0.000 1.262 167 I HN 0.199 nan 8.210 nan 0.000 0.443 168 P HA 0.058 nan 4.420 nan 0.000 0.266 168 P C 0.609 177.885 177.300 -0.041 0.000 1.195 168 P CA 0.151 63.255 63.100 0.007 0.000 0.768 168 P CB 0.717 32.438 31.700 0.036 0.000 0.838 169 T N 0.656 115.161 114.554 -0.082 0.000 2.732 169 T HA -0.076 4.272 4.350 -0.002 0.000 0.261 169 T C 0.770 175.297 174.700 -0.288 0.000 1.040 169 T CA 1.201 63.190 62.100 -0.185 0.000 1.145 169 T CB -0.465 68.265 68.868 -0.230 0.000 0.866 169 T HN 0.456 nan 8.240 nan 0.000 0.427 170 H N 1.094 119.985 119.070 -0.299 0.000 2.551 170 H HA 0.453 5.009 4.556 -0.001 0.000 0.358 170 H C -0.202 175.040 175.328 -0.144 0.000 1.151 170 H CA 0.002 55.838 56.048 -0.354 0.000 1.374 170 H CB 0.823 29.986 29.762 -0.999 0.000 1.473 170 H HN 0.160 nan 8.280 nan 0.000 0.574 171 S N 2.064 117.831 115.700 0.112 0.000 2.509 171 S HA 0.351 4.820 4.470 -0.002 0.000 0.297 171 S C 0.207 174.919 174.600 0.187 0.000 1.118 171 S CA -0.847 57.419 58.200 0.110 0.000 1.074 171 S CB 1.041 64.271 63.200 0.050 0.000 1.038 171 S HN 0.327 nan 8.310 nan 0.000 0.498 172 L N 3.187 124.478 121.223 0.113 0.000 2.272 172 L HA 0.367 4.706 4.340 -0.002 0.000 0.284 172 L C 0.496 177.384 176.870 0.029 0.000 1.045 172 L CA -0.289 54.591 54.840 0.067 0.000 0.842 172 L CB 0.434 42.463 42.059 -0.049 0.000 1.224 172 L HN 0.625 nan 8.230 nan 0.000 0.430 173 E N 1.753 121.988 120.200 0.058 0.000 2.345 173 E HA 0.353 4.702 4.350 -0.002 0.000 0.259 173 E C 0.908 177.522 176.600 0.024 0.000 1.117 173 E CA 0.198 56.617 56.400 0.031 0.000 0.913 173 E CB 0.915 30.643 29.700 0.048 0.000 1.057 173 E HN 0.744 nan 8.360 nan 0.000 0.432 174 G N 0.806 109.611 108.800 0.009 0.000 2.143 174 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.248 174 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.248 174 G C 0.382 175.283 174.900 0.002 0.000 0.991 174 G CA 0.254 45.364 45.100 0.016 0.000 0.689 174 G HN 0.407 nan 8.290 nan 0.000 0.522 175 L N 0.874 122.071 121.223 -0.043 0.000 3.184 175 L HA 0.225 4.564 4.340 -0.002 0.000 0.283 175 L C 2.252 179.000 176.870 -0.202 0.000 1.218 175 L CA 0.740 55.533 54.840 -0.079 0.000 1.028 175 L CB 0.589 42.588 42.059 -0.099 0.000 1.400 175 L HN 0.323 nan 8.230 nan 0.000 0.591 176 S N -2.209 113.397 115.700 -0.156 0.000 2.522 176 S HA 0.011 4.480 4.470 -0.002 0.000 0.227 176 S C 0.963 175.525 174.600 -0.063 0.000 0.986 176 S CA -0.019 58.060 58.200 -0.201 0.000 0.929 176 S CB 0.107 63.234 63.200 -0.121 0.000 0.769 176 S HN 0.215 nan 8.310 nan 0.000 0.529 177 S N 1.424 117.154 115.700 0.051 0.000 2.449 177 S HA 0.537 5.005 4.470 -0.002 0.000 0.310 177 S C -0.211 174.488 174.600 0.164 0.000 1.096 177 S CA -0.638 57.629 58.200 0.110 0.000 1.095 177 S CB 1.032 64.253 63.200 0.037 0.000 1.007 177 S HN 0.398 nan 8.310 nan 0.000 0.474 178 S N 3.198 118.947 115.700 0.081 0.000 2.626 178 S HA 0.338 4.806 4.470 -0.002 0.000 0.303 178 S C 1.444 175.902 174.600 -0.236 0.000 1.256 178 S CA 0.904 58.944 58.200 -0.266 0.000 1.069 178 S CB 0.120 63.157 63.200 -0.272 0.000 0.807 178 S HN 1.490 nan 8.310 nan 0.000 0.500 179 G N 2.962 111.494 108.800 -0.447 0.000 2.194 179 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.236 179 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.236 179 G C -0.312 174.469 174.900 -0.200 0.000 0.987 179 G CA -0.170 44.752 45.100 -0.298 0.000 0.635 179 G HN 0.650 nan 8.290 nan 0.000 0.520 180 D N 1.295 121.583 120.400 -0.187 0.000 2.414 180 D HA 0.603 5.242 4.640 -0.002 0.000 0.242 180 D C 0.515 176.815 176.300 -0.001 0.000 1.129 180 D CA 1.346 55.325 54.000 -0.035 0.000 0.885 180 D CB 1.438 42.248 40.800 0.017 0.000 1.198 180 D HN 0.937 nan 8.370 nan 0.000 0.437 181 A N 1.233 124.137 122.820 0.141 0.000 2.486 181 A HA 0.660 4.979 4.320 -0.002 0.000 0.300 181 A C -0.828 176.870 177.584 0.189 0.000 1.048 181 A CA -0.690 51.500 52.037 0.255 0.000 0.696 181 A CB 1.619 20.816 19.000 0.329 0.000 1.278 181 A HN 0.394 nan 8.150 nan 0.000 0.405 182 V N -0.429 119.601 119.914 0.194 0.000 2.971 182 V HA 0.764 4.883 4.120 -0.002 0.000 0.309 182 V C -0.362 175.850 176.094 0.197 0.000 1.130 182 V CA -1.049 61.350 62.300 0.166 0.000 0.964 182 V CB 1.753 33.656 31.823 0.133 0.000 1.029 182 V HN 1.100 nan 8.190 nan 0.000 0.427 183 R N 2.581 123.189 120.500 0.180 0.000 2.390 183 R HA 0.482 4.821 4.340 -0.002 0.000 0.291 183 R C -1.996 174.441 176.300 0.229 0.000 1.070 183 R CA -0.327 55.882 56.100 0.180 0.000 1.014 183 R CB 1.038 31.411 30.300 0.121 0.000 1.007 183 R HN 0.867 nan 8.270 nan 0.000 0.466 184 F N 4.570 124.529 119.950 0.016 0.000 2.949 184 F HA 0.283 4.809 4.527 -0.002 0.000 0.376 184 F C 0.438 176.214 175.800 -0.040 0.000 1.205 184 F CA 0.715 58.689 58.000 -0.043 0.000 1.155 184 F CB 0.920 39.879 39.000 -0.069 0.000 1.495 184 F HN 0.945 nan 8.300 nan 0.000 0.551 185 G N 6.207 114.852 108.800 -0.258 0.000 2.596 185 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.295 185 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.295 185 G C -1.736 173.136 174.900 -0.047 0.000 1.240 185 G CA 0.002 44.987 45.100 -0.191 0.000 0.985 185 G HN 0.480 nan 8.290 nan 0.000 0.555 186 P HA 0.203 nan 4.420 nan 0.000 0.247 186 P C 0.523 177.836 177.300 0.022 0.000 1.225 186 P CA 1.700 64.800 63.100 -0.001 0.000 0.768 186 P CB -0.465 31.232 31.700 -0.005 0.000 1.020 187 V N -3.815 116.143 119.914 0.073 0.000 3.167 187 V HA 0.620 4.738 4.120 -0.002 0.000 0.310 187 V C -1.077 175.120 176.094 0.173 0.000 1.207 187 V CA -1.487 60.874 62.300 0.101 0.000 1.059 187 V CB 2.560 34.455 31.823 0.120 0.000 1.079 187 V HN -0.114 nan 8.190 nan 0.000 0.446 188 E N 1.107 121.436 120.200 0.216 0.000 2.176 188 E HA 0.609 4.958 4.350 -0.002 0.000 0.267 188 E C -1.465 175.304 176.600 0.282 0.000 0.893 188 E CA -0.820 55.748 56.400 0.280 0.000 0.761 188 E CB 1.824 31.753 29.700 0.382 0.000 1.133 188 E HN 0.782 nan 8.360 nan 0.000 0.409 189 L N 4.831 126.206 121.223 0.253 0.000 2.292 189 L HA 0.489 4.827 4.340 -0.002 0.000 0.284 189 L C -0.598 176.465 176.870 0.321 0.000 1.065 189 L CA -0.729 54.242 54.840 0.218 0.000 0.806 189 L CB 0.632 42.743 42.059 0.087 0.000 1.175 189 L HN 0.540 nan 8.230 nan 0.000 0.431 190 F N 3.549 123.576 119.950 0.128 0.000 2.547 190 F HA 0.375 4.901 4.527 -0.001 0.000 0.316 190 F C -1.060 174.809 175.800 0.115 0.000 1.121 190 F CA -0.874 57.189 58.000 0.106 0.000 0.911 190 F CB 1.522 40.631 39.000 0.182 0.000 1.179 190 F HN 0.264 nan 8.300 nan 0.000 0.443 191 Y N 9.074 128.988 120.300 -0.644 0.000 2.417 191 Y HA 0.483 5.032 4.550 -0.001 0.000 0.336 191 Y C -2.153 173.204 175.900 -0.906 0.000 0.961 191 Y CA -3.128 54.645 58.100 -0.545 0.000 1.215 191 Y CB 1.328 39.582 38.460 -0.342 0.000 1.120 191 Y HN 0.416 nan 8.280 nan 0.000 0.499 192 P HA 0.245 nan 4.420 nan 0.000 0.251 192 P C 0.212 177.017 177.300 -0.826 0.000 1.223 192 P CA 1.214 63.830 63.100 -0.806 0.000 0.796 192 P CB 0.711 32.258 31.700 -0.256 0.000 1.068 193 G N -0.115 107.835 108.800 -1.416 0.000 2.462 193 G HA2 0.189 4.148 3.960 -0.002 0.000 0.685 193 G HA3 0.189 4.148 3.960 -0.002 0.000 0.685 193 G C -0.795 173.761 174.900 -0.574 0.000 1.295 193 G CA -0.524 43.944 45.100 -1.054 0.000 0.941 193 G HN 0.262 nan 8.290 nan 0.000 0.554 194 A N -0.400 122.265 122.820 -0.259 0.000 2.498 194 A HA 0.889 5.208 4.320 -0.002 0.000 0.239 194 A C 1.053 178.437 177.584 -0.334 0.000 1.068 194 A CA 1.965 53.888 52.037 -0.191 0.000 0.766 194 A CB 0.522 19.462 19.000 -0.101 0.000 1.003 194 A HN 2.677 nan 8.150 nan 0.000 0.497 195 A N 0.729 123.224 122.820 -0.542 0.000 1.708 195 A HA 0.397 4.716 4.320 -0.002 0.000 0.168 195 A C 1.312 178.002 177.584 -1.490 0.000 1.463 195 A CA 0.705 52.053 52.037 -1.148 0.000 2.387 195 A CB -0.790 17.366 19.000 -1.405 0.000 2.618 195 A HN 1.136 nan 8.150 nan 0.000 1.169 196 H N 1.249 119.192 119.070 -1.879 0.000 2.421 196 H HA 0.145 4.700 4.556 -0.002 0.000 0.298 196 H C 0.681 175.620 175.328 -0.648 0.000 1.087 196 H CA 2.134 57.410 56.048 -1.286 0.000 1.330 196 H CB 0.039 29.273 29.762 -0.880 0.000 1.388 196 H HN 0.643 nan 8.280 nan 0.000 0.526 197 S N -2.429 112.932 115.700 -0.565 0.000 2.607 197 S HA 0.192 4.661 4.470 -0.002 0.000 0.273 197 S C 0.966 175.452 174.600 -0.191 0.000 1.148 197 S CA -0.260 57.738 58.200 -0.337 0.000 0.833 197 S CB 1.199 64.205 63.200 -0.324 0.000 1.130 197 S HN 0.319 nan 8.310 nan 0.000 0.470 198 T N -1.981 112.532 114.554 -0.069 0.000 3.072 198 T HA -0.005 4.343 4.350 -0.002 0.000 0.266 198 T C 0.792 175.521 174.700 0.048 0.000 1.127 198 T CA 1.326 63.412 62.100 -0.024 0.000 1.107 198 T CB -0.654 68.194 68.868 -0.034 0.000 0.910 198 T HN 0.783 nan 8.240 nan 0.000 0.513 199 D N 1.311 121.724 120.400 0.021 0.000 2.433 199 D HA -0.024 4.615 4.640 -0.002 0.000 0.211 199 D C 0.270 176.600 176.300 0.050 0.000 1.114 199 D CA -0.552 53.438 54.000 -0.017 0.000 0.837 199 D CB -0.856 39.934 40.800 -0.017 0.000 0.984 199 D HN 0.705 nan 8.370 nan 0.000 0.505 200 N N 1.137 119.854 118.700 0.028 0.000 2.356 200 N HA 0.021 4.759 4.740 -0.002 0.000 0.252 200 N C -0.281 175.272 175.510 0.072 0.000 1.241 200 N CA 0.121 53.161 53.050 -0.018 0.000 0.861 200 N CB 1.010 39.355 38.487 -0.236 0.000 1.075 200 N HN 0.091 nan 8.380 nan 0.000 0.461 201 L N 1.154 122.412 121.223 0.058 0.000 2.333 201 L HA 0.571 4.910 4.340 -0.002 0.000 0.269 201 L C 0.099 176.997 176.870 0.045 0.000 1.010 201 L CA -1.354 53.536 54.840 0.083 0.000 0.818 201 L CB 1.919 44.026 42.059 0.081 0.000 1.306 201 L HN 0.516 nan 8.230 nan 0.000 0.430 202 V N -0.128 119.849 119.914 0.105 0.000 2.815 202 V HA 0.744 4.862 4.120 -0.002 0.000 0.314 202 V C -0.542 175.650 176.094 0.163 0.000 1.064 202 V CA -0.680 61.668 62.300 0.081 0.000 0.952 202 V CB 2.029 33.920 31.823 0.113 0.000 1.020 202 V HN 0.413 nan 8.190 nan 0.000 0.439 203 V N 3.418 123.426 119.914 0.157 0.000 2.540 203 V HA 0.500 4.619 4.120 -0.002 0.000 0.302 203 V C -1.148 175.018 176.094 0.120 0.000 1.035 203 V CA -0.474 61.938 62.300 0.187 0.000 0.873 203 V CB 1.548 33.529 31.823 0.264 0.000 0.992 203 V HN 0.938 nan 8.190 nan 0.000 0.428 204 Y N 4.151 124.387 120.300 -0.107 0.000 2.376 204 Y HA 0.748 5.297 4.550 -0.003 0.000 0.340 204 Y C -0.314 175.553 175.900 -0.055 0.000 0.965 204 Y CA -0.565 57.396 58.100 -0.231 0.000 1.078 204 Y CB 1.834 39.909 38.460 -0.641 0.000 1.193 204 Y HN 0.456 nan 8.280 nan 0.000 0.452 210 S N 0.920 116.538 115.700 -0.137 0.000 2.419 210 S HA 0.342 4.811 4.470 -0.002 0.000 0.233 210 S C 1.129 175.649 174.600 -0.133 0.000 1.016 210 S CA 0.822 58.960 58.200 -0.104 0.000 0.974 210 S CB -0.313 62.830 63.200 -0.096 0.000 0.786 210 S HN 0.643 nan 8.310 nan 0.000 0.492 216 V N 2.516 122.274 119.914 -0.260 0.000 2.394 216 V HA 0.602 4.720 4.120 -0.002 0.000 0.282 216 V C -0.376 175.698 176.094 -0.034 0.000 1.031 216 V CA -0.668 61.593 62.300 -0.066 0.000 0.881 216 V CB 1.520 33.265 31.823 -0.129 0.000 0.982 216 V HN 0.448 nan 8.190 nan 0.000 0.451 217 L N 6.347 127.664 121.223 0.157 0.000 2.305 217 L HA 0.536 4.875 4.340 -0.002 0.000 0.284 217 L C -1.110 175.867 176.870 0.179 0.000 1.013 217 L CA -0.405 54.534 54.840 0.165 0.000 0.819 217 L CB 1.223 43.367 42.059 0.142 0.000 1.227 217 L HN 0.640 nan 8.230 nan 0.000 0.417 218 Y N 4.036 124.359 120.300 0.039 0.000 2.353 218 Y HA 0.589 5.137 4.550 -0.003 0.000 0.340 218 Y C 0.858 176.786 175.900 0.047 0.000 0.972 218 Y CA -0.705 57.424 58.100 0.048 0.000 1.157 218 Y CB 1.870 40.359 38.460 0.048 0.000 1.157 218 Y HN 0.702 nan 8.280 nan 0.000 0.495 219 G N 3.289 111.856 108.800 -0.389 0.000 2.939 219 G HA2 0.378 4.337 3.960 -0.002 0.000 0.210 219 G HA3 0.378 4.337 3.960 -0.002 0.000 0.210 219 G C 0.700 175.238 174.900 -0.603 0.000 1.160 219 G CA 0.225 45.098 45.100 -0.378 0.000 0.770 219 G HN 1.316 nan 8.290 nan 0.000 0.543 223 I N 1.740 122.258 120.570 -0.087 0.000 2.466 223 I HA 0.521 4.689 4.170 -0.002 0.000 0.289 223 I C -1.015 175.138 176.117 0.061 0.000 1.026 223 I CA -0.940 60.337 61.300 -0.038 0.000 1.078 223 I CB 1.524 39.516 38.000 -0.014 0.000 1.249 223 I HN 0.147 nan 8.210 nan 0.000 0.429 224 Y N 3.760 124.097 120.300 0.061 0.000 2.354 224 Y HA 0.318 4.867 4.550 -0.003 0.000 0.322 224 Y C 0.683 176.651 175.900 0.113 0.000 1.253 224 Y CA -1.545 56.593 58.100 0.063 0.000 1.272 224 Y CB 0.757 39.252 38.460 0.059 0.000 1.255 224 Y HN 0.545 nan 8.280 nan 0.000 0.500 225 E N 0.798 121.136 120.200 0.230 0.000 2.314 225 E HA 0.250 4.598 4.350 -0.002 0.000 0.262 225 E C 0.111 176.662 176.600 -0.082 0.000 1.093 225 E CA -0.505 55.933 56.400 0.063 0.000 0.908 225 E CB 0.768 30.489 29.700 0.035 0.000 1.091 225 E HN 0.672 nan 8.360 nan 0.000 0.425 226 L N 1.224 122.261 121.223 -0.310 0.000 2.127 226 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 226 L C 2.272 178.946 176.870 -0.326 0.000 1.089 226 L CA 1.138 55.582 54.840 -0.659 0.000 0.757 226 L CB -0.379 41.444 42.059 -0.392 0.000 0.899 226 L HN 0.595 nan 8.230 nan 0.000 0.434 227 S N -0.905 114.721 115.700 -0.122 0.000 2.507 227 S HA -0.107 4.361 4.470 -0.002 0.000 0.235 227 S C 1.080 175.688 174.600 0.013 0.000 0.988 227 S CA 0.421 58.599 58.200 -0.035 0.000 0.944 227 S CB -0.342 62.850 63.200 -0.013 0.000 0.762 227 S HN 0.300 nan 8.310 nan 0.000 0.526 228 R N 2.158 122.692 120.500 0.055 0.000 2.202 228 R HA 0.162 4.500 4.340 -0.002 0.000 0.334 228 R C 1.197 177.560 176.300 0.106 0.000 1.036 228 R CA 0.244 56.356 56.100 0.020 0.000 0.878 228 R CB 0.521 30.746 30.300 -0.124 0.000 1.067 228 R HN 0.226 nan 8.270 nan 0.000 0.457 229 T N -0.534 114.037 114.554 0.029 0.000 3.051 229 T HA 0.057 4.405 4.350 -0.002 0.000 0.255 229 T C 0.681 175.363 174.700 -0.030 0.000 1.085 229 T CA 0.465 62.584 62.100 0.033 0.000 1.109 229 T CB 0.120 69.005 68.868 0.028 0.000 0.921 229 T HN 0.474 nan 8.240 nan 0.000 0.488 230 S N 0.521 116.180 115.700 -0.068 0.000 2.638 230 S HA 0.835 5.304 4.470 -0.002 0.000 0.302 230 S C -0.080 174.425 174.600 -0.159 0.000 1.096 230 S CA -0.800 57.362 58.200 -0.063 0.000 0.953 230 S CB 1.508 64.698 63.200 -0.015 0.000 1.107 230 S HN 0.607 nan 8.310 nan 0.000 0.503 231 A N 0.785 123.548 122.820 -0.095 0.000 2.425 231 A HA 0.631 4.950 4.320 -0.002 0.000 0.242 231 A C 0.965 178.442 177.584 -0.180 0.000 1.077 231 A CA 0.071 52.012 52.037 -0.160 0.000 0.781 231 A CB -0.625 18.173 19.000 -0.337 0.000 1.020 231 A HN 1.261 nan 8.150 nan 0.000 0.494 232 G N 0.349 109.053 108.800 -0.160 0.000 3.286 232 G HA2 0.286 4.245 3.960 -0.002 0.000 0.173 232 G HA3 0.286 4.245 3.960 -0.002 0.000 0.173 232 G C 0.233 175.140 174.900 0.011 0.000 1.704 232 G CA 0.066 45.109 45.100 -0.095 0.000 1.041 232 G HN 0.882 nan 8.290 nan 0.000 0.561 233 N N -0.031 118.705 118.700 0.059 0.000 2.411 233 N HA 0.244 4.982 4.740 -0.002 0.000 0.259 233 N C 0.329 175.873 175.510 0.057 0.000 1.103 233 N CA -0.103 52.977 53.050 0.049 0.000 0.954 233 N CB 1.362 39.851 38.487 0.004 0.000 1.085 233 N HN 0.379 nan 8.380 nan 0.000 0.485 234 V N 1.463 121.394 119.914 0.028 0.000 3.085 234 V HA 0.500 4.618 4.120 -0.002 0.000 0.345 234 V C 1.438 177.549 176.094 0.029 0.000 1.397 234 V CA 0.161 62.479 62.300 0.029 0.000 1.165 234 V CB -0.390 31.425 31.823 -0.014 0.000 1.153 234 V HN 0.571 nan 8.190 nan 0.000 0.495 235 A N 0.993 123.830 122.820 0.027 0.000 1.883 235 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 235 A C 1.631 179.251 177.584 0.060 0.000 1.186 235 A CA 2.263 54.331 52.037 0.052 0.000 0.624 235 A CB -0.400 18.631 19.000 0.052 0.000 0.822 235 A HN 0.579 nan 8.150 nan 0.000 0.444 236 D N -0.452 119.984 120.400 0.059 0.000 2.388 236 D HA 0.436 5.075 4.640 -0.002 0.000 0.221 236 D C 0.374 176.649 176.300 -0.042 0.000 1.133 236 D CA 0.578 54.629 54.000 0.086 0.000 0.831 236 D CB 0.124 41.101 40.800 0.295 0.000 0.962 236 D HN 0.427 nan 8.370 nan 0.000 0.502 237 A N 0.542 123.312 122.820 -0.082 0.000 2.279 237 A HA 0.297 4.616 4.320 -0.002 0.000 0.303 237 A C 0.029 177.599 177.584 -0.023 0.000 1.108 237 A CA -0.458 51.500 52.037 -0.131 0.000 0.830 237 A CB 0.964 19.944 19.000 -0.033 0.000 1.106 237 A HN -0.079 nan 8.150 nan 0.000 0.493 238 D N 2.153 122.527 120.400 -0.043 0.000 2.479 238 D HA 0.310 4.949 4.640 -0.002 0.000 0.247 238 D C 0.903 177.279 176.300 0.128 0.000 1.119 238 D CA -0.224 53.788 54.000 0.020 0.000 0.922 238 D CB 0.334 41.115 40.800 -0.032 0.000 1.014 238 D HN 0.463 nan 8.370 nan 0.000 0.510 239 L N 1.977 123.311 121.223 0.186 0.000 2.127 239 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 239 L C 2.512 179.478 176.870 0.161 0.000 1.089 239 L CA 1.312 56.293 54.840 0.235 0.000 0.757 239 L CB -0.341 41.833 42.059 0.191 0.000 0.899 239 L HN 0.333 nan 8.230 nan 0.000 0.434 240 A N -0.499 122.383 122.820 0.103 0.000 1.933 240 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 240 A C 2.197 179.819 177.584 0.063 0.000 1.175 240 A CA 1.424 53.501 52.037 0.066 0.000 0.628 240 A CB -0.181 18.844 19.000 0.042 0.000 0.814 240 A HN 0.339 nan 8.150 nan 0.000 0.444 241 E N -1.803 118.437 120.200 0.066 0.000 2.364 241 E HA -0.063 4.286 4.350 -0.002 0.000 0.196 241 E C 1.592 178.243 176.600 0.085 0.000 0.990 241 E CA -0.129 56.294 56.400 0.037 0.000 0.886 241 E CB -0.341 29.348 29.700 -0.019 0.000 0.866 241 E HN 0.780 nan 8.360 nan 0.000 0.493 242 W N 2.449 123.703 121.300 -0.077 0.000 2.290 242 W HA -0.168 4.491 4.660 -0.001 0.000 0.323 242 W C -1.029 175.433 176.519 -0.095 0.000 1.260 242 W CA 1.625 58.911 57.345 -0.099 0.000 1.266 242 W CB -1.737 27.659 29.460 -0.107 0.000 1.149 242 W HN 0.101 nan 8.180 nan 0.000 0.482 243 P HA -0.141 nan 4.420 nan 0.000 0.215 243 P C 1.757 179.096 177.300 0.066 0.000 1.157 243 P CA 3.174 66.322 63.100 0.081 0.000 0.868 243 P CB -0.388 31.323 31.700 0.019 0.000 0.788 244 T N -1.117 113.465 114.554 0.045 0.000 2.833 244 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 244 T C 1.913 176.612 174.700 -0.000 0.000 1.054 244 T CA 1.571 63.679 62.100 0.014 0.000 1.135 244 T CB -0.764 68.101 68.868 -0.005 0.000 0.869 244 T HN 0.100 nan 8.240 nan 0.000 0.466 245 S N 0.961 116.656 115.700 -0.007 0.000 2.387 245 S HA 0.043 4.512 4.470 -0.002 0.000 0.226 245 S C 1.999 176.609 174.600 0.016 0.000 1.026 245 S CA 0.486 58.645 58.200 -0.068 0.000 0.972 245 S CB -0.214 62.887 63.200 -0.165 0.000 0.814 245 S HN 0.327 nan 8.310 nan 0.000 0.477 246 I N 1.731 122.353 120.570 0.086 0.000 2.226 246 I HA -0.117 4.051 4.170 -0.002 0.000 0.245 246 I C 2.600 178.764 176.117 0.078 0.000 1.100 246 I CA 1.383 62.745 61.300 0.104 0.000 1.374 246 I CB -1.175 36.894 38.000 0.114 0.000 1.057 246 I HN 0.293 nan 8.210 nan 0.000 0.413 247 E N 1.367 121.600 120.200 0.055 0.000 2.110 247 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 247 E C 2.306 178.938 176.600 0.052 0.000 0.988 247 E CA 1.286 57.710 56.400 0.040 0.000 0.804 247 E CB -0.064 29.650 29.700 0.022 0.000 0.745 247 E HN 0.307 nan 8.360 nan 0.000 0.458 248 R N -0.174 120.370 120.500 0.073 0.000 2.115 248 R HA -0.025 4.313 4.340 -0.002 0.000 0.230 248 R C 2.420 178.838 176.300 0.197 0.000 1.111 248 R CA 1.395 57.575 56.100 0.133 0.000 0.976 248 R CB -0.317 30.059 30.300 0.126 0.000 0.870 248 R HN 0.324 nan 8.270 nan 0.000 0.445 249 I N 0.591 121.292 120.570 0.219 0.000 2.315 249 I HA -0.253 3.915 4.170 -0.002 0.000 0.248 249 I C 2.629 178.803 176.117 0.095 0.000 1.117 249 I CA 1.017 62.452 61.300 0.224 0.000 1.404 249 I CB -0.189 37.956 38.000 0.242 0.000 1.071 249 I HN 0.107 nan 8.210 nan 0.000 0.419 250 Q N 0.936 120.775 119.800 0.065 0.000 2.046 250 Q HA -0.218 4.120 4.340 -0.002 0.000 0.200 250 Q C 2.159 178.139 176.000 -0.033 0.000 0.975 250 Q CA 1.680 57.498 55.803 0.026 0.000 0.836 250 Q CB -0.157 28.595 28.738 0.024 0.000 0.896 250 Q HN 0.339 nan 8.270 nan 0.000 0.428 251 Q N -1.044 118.733 119.800 -0.039 0.000 2.297 251 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 251 Q C 1.465 177.348 176.000 -0.195 0.000 0.962 251 Q CA 1.420 57.175 55.803 -0.081 0.000 0.879 251 Q CB -0.134 28.584 28.738 -0.034 0.000 0.947 251 Q HN 0.614 nan 8.270 nan 0.000 0.462 252 H N -1.574 117.235 119.070 -0.436 0.000 2.547 252 H HA 0.024 4.579 4.556 -0.002 0.000 0.272 252 H C -0.228 174.432 175.328 -1.115 0.000 0.971 252 H CA 0.659 56.190 56.048 -0.862 0.000 1.245 252 H CB 0.486 29.381 29.762 -1.446 0.000 1.440 252 H HN 0.043 nan 8.280 nan 0.000 0.540 253 Y N -0.976 119.137 120.300 -0.310 0.000 2.516 253 Y HA 0.295 4.844 4.550 -0.003 0.000 0.341 253 Y C -2.017 173.748 175.900 -0.224 0.000 0.912 253 Y CA -2.715 55.139 58.100 -0.410 0.000 1.167 253 Y CB 0.746 38.888 38.460 -0.529 0.000 1.195 253 Y HN 0.171 nan 8.280 nan 0.000 0.610 254 P HA -0.174 nan 4.420 nan 0.000 0.222 254 P C 1.347 178.648 177.300 0.003 0.000 1.147 254 P CA 1.436 64.512 63.100 -0.039 0.000 0.790 254 P CB 0.393 32.053 31.700 -0.067 0.000 0.780 255 E N -0.408 119.802 120.200 0.017 0.000 2.479 255 E HA 0.084 4.433 4.350 -0.002 0.000 0.193 255 E C 0.510 177.205 176.600 0.158 0.000 1.049 255 E CA -0.108 56.338 56.400 0.077 0.000 0.870 255 E CB -0.638 29.116 29.700 0.091 0.000 0.944 255 E HN -0.007 nan 8.360 nan 0.000 0.492 256 A N 1.656 124.583 122.820 0.179 0.000 2.567 256 A HA -0.014 4.305 4.320 -0.002 0.000 0.240 256 A C 0.964 178.666 177.584 0.196 0.000 1.053 256 A CA 0.082 52.289 52.037 0.284 0.000 0.755 256 A CB 0.379 19.523 19.000 0.239 0.000 0.978 256 A HN 0.131 nan 8.150 nan 0.000 0.507 257 Q N 0.768 120.720 119.800 0.253 0.000 2.423 257 Q HA 0.202 4.541 4.340 -0.002 0.000 0.231 257 Q C -0.858 175.151 176.000 0.015 0.000 0.894 257 Q CA 0.974 56.869 55.803 0.154 0.000 0.938 257 Q CB 0.347 29.251 28.738 0.277 0.000 1.079 257 Q HN 0.729 nan 8.270 nan 0.000 0.552 258 F N 0.496 120.480 119.950 0.057 0.000 2.460 258 F HA 0.399 4.924 4.527 -0.002 0.000 0.341 258 F C -0.260 175.575 175.800 0.058 0.000 1.130 258 F CA -1.256 56.772 58.000 0.047 0.000 0.962 258 F CB 1.584 40.611 39.000 0.045 0.000 1.171 258 F HN -0.413 nan 8.300 nan 0.000 0.436 259 V N 5.303 125.317 119.914 0.167 0.000 2.384 259 V HA 0.426 4.545 4.120 -0.002 0.000 0.287 259 V C 0.056 176.220 176.094 0.116 0.000 1.020 259 V CA -0.694 61.685 62.300 0.131 0.000 0.850 259 V CB 1.607 33.477 31.823 0.078 0.000 0.987 259 V HN 0.539 nan 8.190 nan 0.000 0.436 260 I N 8.257 128.923 120.570 0.161 0.000 2.312 260 I HA 0.380 4.549 4.170 -0.002 0.000 0.290 260 I C -2.084 174.129 176.117 0.160 0.000 1.008 260 I CA -1.836 59.573 61.300 0.182 0.000 1.226 260 I CB 2.207 40.391 38.000 0.306 0.000 1.371 260 I HN 0.426 nan 8.210 nan 0.000 0.468 261 P HA 0.127 nan 4.420 nan 0.000 0.278 261 P C 0.748 178.124 177.300 0.126 0.000 1.258 261 P CA -0.269 62.880 63.100 0.082 0.000 0.811 261 P CB 1.244 33.001 31.700 0.095 0.000 1.063 262 G N 0.376 109.186 108.800 0.017 0.000 2.440 262 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.218 262 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.218 262 G C 0.281 175.336 174.900 0.257 0.000 1.154 262 G CA 1.000 46.112 45.100 0.020 0.000 0.767 262 G HN 0.607 nan 8.290 nan 0.000 0.552 263 H N -1.109 118.053 119.070 0.154 0.000 2.717 263 H HA 0.580 5.135 4.556 -0.003 0.000 0.366 263 H C 0.707 176.120 175.328 0.142 0.000 1.132 263 H CA -0.611 55.547 56.048 0.182 0.000 1.180 263 H CB 1.283 31.118 29.762 0.122 0.000 1.678 263 H HN 0.590 nan 8.280 nan 0.000 0.537 264 G N 0.720 109.695 108.800 0.292 0.000 2.627 264 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.214 264 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.214 264 G C -0.520 174.400 174.900 0.033 0.000 1.331 264 G CA -0.475 44.724 45.100 0.165 0.000 0.891 264 G HN 0.553 nan 8.290 nan 0.000 0.539 278 G N -1.194 107.554 108.800 -0.086 0.000 2.772 278 G HA2 0.674 4.633 3.960 -0.002 0.000 0.284 278 G HA3 0.674 4.633 3.960 -0.002 0.000 0.284 278 G C -0.571 174.276 174.900 -0.089 0.000 1.217 278 G CA 0.130 45.171 45.100 -0.098 0.000 0.831 278 G HN 0.730 nan 8.290 nan 0.000 0.523 279 G N -1.355 107.395 108.800 -0.082 0.000 2.702 279 G HA2 0.469 4.428 3.960 -0.002 0.000 0.254 279 G HA3 0.469 4.428 3.960 -0.002 0.000 0.254 279 G C 0.769 175.661 174.900 -0.012 0.000 1.380 279 G CA -0.683 44.377 45.100 -0.068 0.000 1.042 279 G HN 0.512 nan 8.290 nan 0.000 0.557 280 L N 0.620 121.845 121.223 0.003 0.000 2.456 280 L HA -0.028 4.310 4.340 -0.002 0.000 0.224 280 L C 2.267 179.151 176.870 0.023 0.000 1.148 280 L CA 0.960 55.816 54.840 0.027 0.000 0.825 280 L CB -0.223 41.853 42.059 0.030 0.000 0.937 280 L HN 0.661 nan 8.230 nan 0.000 0.450 281 D N -0.179 120.227 120.400 0.009 0.000 2.310 281 D HA -0.215 4.423 4.640 -0.002 0.000 0.212 281 D C 2.053 178.381 176.300 0.046 0.000 0.965 281 D CA 0.834 54.845 54.000 0.018 0.000 0.879 281 D CB -0.386 40.414 40.800 -0.000 0.000 0.921 281 D HN 0.320 nan 8.370 nan 0.000 0.510 282 L N -0.143 121.105 121.223 0.042 0.000 2.191 282 L HA -0.100 4.238 4.340 -0.002 0.000 0.212 282 L C 2.553 179.484 176.870 0.102 0.000 1.103 282 L CA 0.602 55.491 54.840 0.082 0.000 0.769 282 L CB -0.313 41.780 42.059 0.056 0.000 0.908 282 L HN 0.084 nan 8.230 nan 0.000 0.438 283 L N -0.301 120.960 121.223 0.063 0.000 2.017 283 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 283 L C 2.668 179.553 176.870 0.024 0.000 1.073 283 L CA 1.241 56.108 54.840 0.046 0.000 0.745 283 L CB -0.573 41.515 42.059 0.047 0.000 0.894 283 L HN 0.179 nan 8.230 nan 0.000 0.432 284 K N -0.173 120.247 120.400 0.033 0.000 2.097 284 K HA -0.230 4.088 4.320 -0.002 0.000 0.205 284 K C 2.116 178.724 176.600 0.013 0.000 1.050 284 K CA 1.477 57.773 56.287 0.014 0.000 0.938 284 K CB -0.328 32.185 32.500 0.022 0.000 0.718 284 K HN 0.299 nan 8.250 nan 0.000 0.442 285 H N -0.413 118.642 119.070 -0.025 0.000 2.290 285 H HA -0.085 4.469 4.556 -0.002 0.000 0.298 285 H C 1.510 176.817 175.328 -0.036 0.000 1.087 285 H CA 2.776 58.813 56.048 -0.018 0.000 1.291 285 H CB -0.582 29.182 29.762 0.002 0.000 1.369 285 H HN 0.210 nan 8.280 nan 0.000 0.492 286 T N -0.556 113.921 114.554 -0.128 0.000 2.665 286 T HA -0.207 4.141 4.350 -0.002 0.000 0.268 286 T C 2.015 176.473 174.700 -0.404 0.000 1.035 286 T CA 2.058 63.983 62.100 -0.292 0.000 1.151 286 T CB -0.715 68.011 68.868 -0.236 0.000 0.862 286 T HN 0.473 nan 8.240 nan 0.000 0.438 287 T N 2.311 116.710 114.554 -0.259 0.000 2.788 287 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 287 T C 2.058 176.626 174.700 -0.219 0.000 1.044 287 T CA 1.020 62.979 62.100 -0.235 0.000 1.139 287 T CB -0.379 68.422 68.868 -0.113 0.000 0.867 287 T HN 0.316 nan 8.240 nan 0.000 0.454 288 N N 0.857 119.441 118.700 -0.194 0.000 2.120 288 N HA -0.055 4.684 4.740 -0.002 0.000 0.188 288 N C 1.942 177.334 175.510 -0.197 0.000 1.024 288 N CA 0.770 53.723 53.050 -0.161 0.000 0.852 288 N CB -0.701 37.713 38.487 -0.123 0.000 1.003 288 N HN 0.222 nan 8.380 nan 0.000 0.424 289 V N 0.667 120.404 119.914 -0.295 0.000 2.358 289 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 289 V C 2.397 178.373 176.094 -0.196 0.000 1.047 289 V CA 0.987 63.150 62.300 -0.229 0.000 1.035 289 V CB -0.413 31.277 31.823 -0.222 0.000 0.658 289 V HN 0.053 nan 8.190 nan 0.000 0.452 290 V N -0.407 119.295 119.914 -0.352 0.000 2.358 290 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 290 V C 2.625 178.620 176.094 -0.164 0.000 1.047 290 V CA 1.582 63.643 62.300 -0.398 0.000 1.035 290 V CB -0.671 30.693 31.823 -0.765 0.000 0.658 290 V HN 0.446 nan 8.190 nan 0.000 0.452 291 K N 0.703 121.013 120.400 -0.151 0.000 1.991 291 K HA -0.160 4.158 4.320 -0.002 0.000 0.212 291 K C 2.348 178.921 176.600 -0.045 0.000 1.049 291 K CA 1.846 58.085 56.287 -0.079 0.000 0.932 291 K CB -1.033 31.421 32.500 -0.078 0.000 0.717 291 K HN 0.463 nan 8.250 nan 0.000 0.441 292 A N 1.529 124.319 122.820 -0.049 0.000 1.908 292 A HA -0.242 4.076 4.320 -0.002 0.000 0.218 292 A C 2.222 179.799 177.584 -0.011 0.000 1.181 292 A CA 1.919 53.937 52.037 -0.031 0.000 0.627 292 A CB -0.851 18.129 19.000 -0.033 0.000 0.818 292 A HN 0.464 nan 8.150 nan 0.000 0.445 293 H N -0.126 118.898 119.070 -0.076 0.000 2.353 293 H HA -0.102 4.452 4.556 -0.002 0.000 0.300 293 H C 1.941 177.248 175.328 -0.035 0.000 1.090 293 H CA 2.013 58.029 56.048 -0.052 0.000 1.327 293 H CB -0.269 29.458 29.762 -0.057 0.000 1.383 293 H HN 0.421 nan 8.280 nan 0.000 0.508 294 T N 1.664 116.246 114.554 0.047 0.000 2.803 294 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 294 T C 0.826 175.493 174.700 -0.056 0.000 1.052 294 T CA 0.899 63.006 62.100 0.013 0.000 1.136 294 T CB -0.058 68.828 68.868 0.030 0.000 0.864 294 T HN 0.345 nan 8.240 nan 0.000 0.467 295 N N 0.000 118.662 118.700 -0.063 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 295 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 295 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667