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 2vox_1_A DATA FIRST_RESID 47 DATA SEQUENCE GVAEVVETFK NPGTYSSPVI NFKIASPPGP GTPIYGPPRD FSGYNKSYSL DATA SEQUENCE AIGKTSYYDP TTGTKWNDDT ITPVSDGQDI WRGXTHTGKW SFFNGKAGDK DATA SEQUENCE ITLSVQRDAQ EASLKGAHPG FILFWRPEGG PLFWAGTQDL DEGQTALPAD DATA SEQUENCE SDTVIGHVIV QHADWTLQGL PPKADHTAPA GVDTELYPMK PDSYTMYYVD DATA SEQUENCE SGYDADKYVA SKKLIMHPTA FKGLALNDGT AGAFTKSITL PKTGYYMLYV DATA SEQUENCE ANVLEVDDWS VDADGKLTTT GEVWEVPAKG CWVNITISKP 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 47 G C 0.000 174.899 174.900 -0.001 0.000 0.946 47 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 48 V N -0.947 118.947 119.914 -0.033 0.000 2.953 48 V HA 0.784 4.904 4.120 -0.001 0.000 0.304 48 V C 1.227 177.258 176.094 -0.104 0.000 1.073 48 V CA -0.105 62.081 62.300 -0.190 0.000 1.064 48 V CB 0.702 32.312 31.823 -0.354 0.000 1.047 48 V HN 2.141 nan 8.190 nan 0.000 0.478 49 A N 1.590 124.334 122.820 -0.126 0.000 2.475 49 A HA 0.303 4.622 4.320 -0.001 0.000 0.239 49 A C 0.337 177.921 177.584 0.001 0.000 1.087 49 A CA 0.152 52.185 52.037 -0.007 0.000 0.779 49 A CB -0.037 19.039 19.000 0.126 0.000 1.036 49 A HN 1.075 nan 8.150 nan 0.000 0.506 50 E N 0.662 120.879 120.200 0.028 0.000 2.218 50 E HA 0.507 4.856 4.350 -0.001 0.000 0.263 50 E C -1.678 174.932 176.600 0.016 0.000 0.879 50 E CA -0.552 55.862 56.400 0.024 0.000 0.762 50 E CB 1.510 31.232 29.700 0.037 0.000 1.166 50 E HN 0.391 nan 8.360 nan 0.000 0.415 51 V N 4.745 124.657 119.914 -0.003 0.000 2.407 51 V HA 0.285 4.405 4.120 -0.001 0.000 0.278 51 V C -0.288 175.820 176.094 0.024 0.000 1.037 51 V CA -0.606 61.692 62.300 -0.003 0.000 0.900 51 V CB 1.548 33.297 31.823 -0.123 0.000 0.983 51 V HN 0.484 nan 8.190 nan 0.000 0.459 52 V N 5.343 125.226 119.914 -0.051 0.000 2.350 52 V HA 0.468 4.588 4.120 -0.001 0.000 0.285 52 V C -0.098 175.879 176.094 -0.195 0.000 1.014 52 V CA -0.722 61.505 62.300 -0.122 0.000 0.831 52 V CB 1.453 33.219 31.823 -0.094 0.000 1.000 52 V HN 0.837 nan 8.190 nan 0.000 0.433 53 E N 2.236 122.249 120.200 -0.310 0.000 2.250 53 E HA 0.535 4.884 4.350 -0.001 0.000 0.265 53 E C -0.454 175.975 176.600 -0.285 0.000 1.033 53 E CA -0.577 55.569 56.400 -0.423 0.000 0.888 53 E CB 1.823 31.103 29.700 -0.701 0.000 1.151 53 E HN 0.508 nan 8.360 nan 0.000 0.412 54 T N 1.817 116.246 114.554 -0.208 0.000 2.770 54 T HA 0.259 4.608 4.350 -0.001 0.000 0.283 54 T C -0.254 174.423 174.700 -0.039 0.000 0.988 54 T CA -0.559 61.480 62.100 -0.101 0.000 0.957 54 T CB 0.034 68.862 68.868 -0.068 0.000 0.930 54 T HN 0.312 nan 8.240 nan 0.000 0.443 55 F N 3.666 123.511 119.950 -0.173 0.000 2.563 55 F HA 0.443 4.970 4.527 -0.001 0.000 0.363 55 F C 0.403 176.153 175.800 -0.084 0.000 1.123 55 F CA 0.144 58.050 58.000 -0.157 0.000 1.307 55 F CB 0.405 39.251 39.000 -0.257 0.000 1.115 55 F HN 0.388 nan 8.300 nan 0.000 0.592 56 K N 4.551 124.314 120.400 -1.062 0.000 2.571 56 K HA 0.278 4.598 4.320 -0.001 0.000 0.252 56 K C -2.132 173.912 176.600 -0.928 0.000 0.956 56 K CA -0.825 54.979 56.287 -0.804 0.000 0.822 56 K CB 1.153 33.456 32.500 -0.328 0.000 1.286 56 K HN 0.752 nan 8.250 nan 0.000 0.439 57 N N 3.931 122.188 118.700 -0.738 0.000 2.430 57 N HA 0.439 5.178 4.740 -0.001 0.000 0.290 57 N C -2.559 172.841 175.510 -0.182 0.000 1.063 57 N CA -1.295 51.519 53.050 -0.394 0.000 0.883 57 N CB 1.351 39.707 38.487 -0.218 0.000 1.465 57 N HN 0.380 nan 8.380 nan 0.000 0.493 58 P HA 0.443 nan 4.420 nan 0.000 0.268 58 P C -0.094 177.111 177.300 -0.157 0.000 1.208 58 P CA -0.104 62.927 63.100 -0.116 0.000 0.777 58 P CB 0.578 32.231 31.700 -0.078 0.000 0.875 59 G N -0.355 108.360 108.800 -0.141 0.000 2.325 59 G HA2 0.233 4.192 3.960 -0.001 0.000 0.297 59 G HA3 0.233 4.192 3.960 -0.001 0.000 0.297 59 G C 0.394 175.217 174.900 -0.128 0.000 1.448 59 G CA -0.176 44.828 45.100 -0.159 0.000 0.838 59 G HN 0.332 nan 8.290 nan 0.000 0.579 60 T N -0.163 114.257 114.554 -0.223 0.000 2.777 60 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 60 T C 0.844 175.208 174.700 -0.559 0.000 1.040 60 T CA 1.705 63.575 62.100 -0.382 0.000 1.141 60 T CB -0.242 68.225 68.868 -0.669 0.000 0.868 60 T HN 0.376 nan 8.240 nan 0.000 0.444 61 Y N 1.994 122.271 120.300 -0.038 0.000 2.845 61 Y HA 0.374 4.924 4.550 -0.001 0.000 0.385 61 Y C 1.423 177.207 175.900 -0.194 0.000 1.133 61 Y CA -1.143 56.880 58.100 -0.127 0.000 1.660 61 Y CB -0.427 37.947 38.460 -0.143 0.000 1.683 61 Y HN 0.129 nan 8.280 nan 0.000 0.503 62 S N -1.776 113.861 115.700 -0.105 0.000 2.614 62 S HA 0.053 4.522 4.470 -0.001 0.000 0.230 62 S C 0.810 175.468 174.600 0.097 0.000 0.952 62 S CA 0.085 58.236 58.200 -0.083 0.000 0.949 62 S CB -0.166 62.981 63.200 -0.088 0.000 0.786 62 S HN 0.423 nan 8.310 nan 0.000 0.478 63 S N 2.993 118.674 115.700 -0.032 0.000 3.524 63 S HA -0.080 4.389 4.470 -0.001 0.000 0.377 63 S C -1.984 172.539 174.600 -0.128 0.000 0.949 63 S CA 0.278 58.407 58.200 -0.118 0.000 1.264 63 S CB -1.086 62.040 63.200 -0.124 0.000 0.918 63 S HN 0.639 nan 8.310 nan 0.000 0.517 64 P HA 0.322 nan 4.420 nan 0.000 0.274 64 P C 0.193 177.408 177.300 -0.142 0.000 1.237 64 P CA -0.477 62.523 63.100 -0.167 0.000 0.793 64 P CB 0.829 32.329 31.700 -0.333 0.000 0.977 65 V N 2.573 122.441 119.914 -0.076 0.000 2.732 65 V HA 0.138 4.257 4.120 -0.001 0.000 0.297 65 V C 0.757 176.821 176.094 -0.050 0.000 1.060 65 V CA 0.073 62.315 62.300 -0.097 0.000 1.038 65 V CB 0.529 32.320 31.823 -0.053 0.000 1.003 65 V HN 0.416 nan 8.190 nan 0.000 0.481 66 I N 2.306 122.730 120.570 -0.243 0.000 2.797 66 I HA 0.620 4.789 4.170 -0.001 0.000 0.307 66 I C -0.407 175.514 176.117 -0.326 0.000 1.033 66 I CA -0.684 60.453 61.300 -0.272 0.000 1.071 66 I CB 1.697 39.258 38.000 -0.731 0.000 1.255 66 I HN 0.480 nan 8.210 nan 0.000 0.445 67 N N 2.241 120.853 118.700 -0.147 0.000 2.284 67 N HA 0.377 5.116 4.740 -0.001 0.000 0.300 67 N C -0.764 174.767 175.510 0.035 0.000 1.047 67 N CA -0.480 52.526 53.050 -0.073 0.000 0.821 67 N CB 1.416 39.992 38.487 0.149 0.000 1.337 67 N HN 0.637 nan 8.380 nan 0.000 0.482 68 F N 2.041 122.155 119.950 0.274 0.000 2.765 68 F HA 0.331 4.857 4.527 -0.001 0.000 0.302 68 F C 1.766 177.695 175.800 0.216 0.000 1.111 68 F CA 0.116 58.296 58.000 0.299 0.000 1.359 68 F CB 0.452 39.695 39.000 0.405 0.000 1.097 68 F HN 0.411 nan 8.300 nan 0.000 0.577 69 K N -0.232 120.405 120.400 0.394 0.000 2.335 69 K HA 0.153 4.473 4.320 -0.001 0.000 0.195 69 K C 0.472 177.256 176.600 0.306 0.000 1.058 69 K CA -0.162 56.333 56.287 0.348 0.000 0.988 69 K CB 0.425 33.176 32.500 0.419 0.000 0.880 69 K HN 0.023 nan 8.250 nan 0.000 0.513 70 I N 0.900 121.630 120.570 0.267 0.000 2.668 70 I HA -0.116 4.053 4.170 -0.001 0.000 0.285 70 I C 0.539 176.659 176.117 0.005 0.000 1.168 70 I CA 0.352 61.629 61.300 -0.039 0.000 1.424 70 I CB 1.154 39.125 38.000 -0.048 0.000 1.377 70 I HN 0.159 nan 8.210 nan 0.000 0.560 71 A N 4.924 127.713 122.820 -0.052 0.000 2.141 71 A HA 0.249 4.569 4.320 -0.001 0.000 0.201 71 A C 0.887 178.334 177.584 -0.229 0.000 1.344 71 A CA 0.500 52.510 52.037 -0.045 0.000 0.971 71 A CB -0.591 18.510 19.000 0.168 0.000 1.035 71 A HN 0.725 nan 8.150 nan 0.000 0.480 72 S N 1.866 117.513 115.700 -0.088 0.000 2.573 72 S HA 0.374 4.843 4.470 -0.001 0.000 0.277 72 S C -2.332 172.184 174.600 -0.140 0.000 1.346 72 S CA -0.843 57.338 58.200 -0.032 0.000 1.034 72 S CB -0.008 63.217 63.200 0.040 0.000 0.879 72 S HN 0.359 nan 8.310 nan 0.000 0.528 73 P HA 0.278 nan 4.420 nan 0.000 0.274 73 P C -2.731 174.567 177.300 -0.003 0.000 1.256 73 P CA -1.832 61.219 63.100 -0.082 0.000 0.795 73 P CB -1.144 30.553 31.700 -0.005 0.000 1.038 74 P HA 0.061 nan 4.420 nan 0.000 0.248 74 P C 0.408 177.737 177.300 0.049 0.000 1.254 74 P CA 1.067 64.195 63.100 0.047 0.000 1.252 74 P CB -0.727 31.007 31.700 0.057 0.000 1.465 75 G N 2.256 111.083 108.800 0.044 0.000 3.382 75 G HA2 0.675 4.635 3.960 -0.001 0.000 0.183 75 G HA3 0.675 4.635 3.960 -0.001 0.000 0.183 75 G C -2.463 172.460 174.900 0.037 0.000 1.246 75 G CA -0.819 44.308 45.100 0.045 0.000 0.828 75 G HN 0.265 nan 8.290 nan 0.000 0.728 76 P HA 0.144 nan 4.420 nan 0.000 0.014 76 P C 0.235 177.559 177.300 0.039 0.000 0.919 76 P CA 1.860 64.983 63.100 0.039 0.000 1.035 76 P CB -1.016 30.706 31.700 0.038 0.000 1.909 77 G N 0.949 109.775 108.800 0.043 0.000 2.358 77 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.224 77 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.224 77 G C 0.190 175.123 174.900 0.055 0.000 1.073 77 G CA 0.738 45.868 45.100 0.051 0.000 0.635 77 G HN 1.376 nan 8.290 nan 0.000 0.509 78 T N 2.144 116.731 114.554 0.054 0.000 1.004 78 T HA 0.021 4.371 4.350 -0.001 0.000 0.725 78 T C -1.828 172.907 174.700 0.058 0.000 0.981 78 T CA 0.607 62.745 62.100 0.063 0.000 3.835 78 T CB -0.418 68.489 68.868 0.065 0.000 2.176 78 T HN 0.997 nan 8.240 nan 0.000 0.393 79 P HA 0.262 nan 4.420 nan 0.000 0.261 79 P C -0.217 177.062 177.300 -0.036 0.000 1.173 79 P CA 0.072 63.149 63.100 -0.039 0.000 0.760 79 P CB 0.417 32.162 31.700 0.075 0.000 0.783 80 I N 3.883 124.379 120.570 -0.124 0.000 2.355 80 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 80 I C -0.217 175.798 176.117 -0.170 0.000 0.999 80 I CA -0.860 60.428 61.300 -0.021 0.000 1.163 80 I CB 0.719 38.808 38.000 0.148 0.000 1.316 80 I HN 0.263 nan 8.210 nan 0.000 0.454 81 Y N 4.271 124.656 120.300 0.142 0.000 2.341 81 Y HA 0.659 5.208 4.550 -0.001 0.000 0.337 81 Y C 0.814 176.800 175.900 0.143 0.000 1.014 81 Y CA -0.397 57.786 58.100 0.137 0.000 1.111 81 Y CB 1.966 40.493 38.460 0.113 0.000 1.194 81 Y HN 0.600 nan 8.280 nan 0.000 0.462 82 G N 2.304 111.279 108.800 0.292 0.000 3.119 82 G HA2 0.588 4.548 3.960 -0.001 0.000 0.206 82 G HA3 0.588 4.548 3.960 -0.001 0.000 0.206 82 G C -2.881 172.150 174.900 0.218 0.000 1.313 82 G CA -1.802 43.440 45.100 0.237 0.000 1.010 82 G HN 0.329 nan 8.290 nan 0.000 0.578 83 P HA 0.284 nan 4.420 nan 0.000 0.274 83 P C -2.656 174.694 177.300 0.084 0.000 1.231 83 P CA -1.334 61.862 63.100 0.160 0.000 0.790 83 P CB 0.453 32.278 31.700 0.208 0.000 0.951 84 P HA 0.102 nan 4.420 nan 0.000 0.268 84 P C -0.178 176.919 177.300 -0.338 0.000 1.204 84 P CA 0.288 63.426 63.100 0.064 0.000 0.768 84 P CB 0.346 32.170 31.700 0.205 0.000 0.842 85 R N 1.948 122.186 120.500 -0.437 0.000 2.891 85 R HA 0.163 4.502 4.340 -0.001 0.000 0.248 85 R C 0.015 175.739 176.300 -0.960 0.000 1.439 85 R CA -0.199 55.215 56.100 -1.143 0.000 1.288 85 R CB -0.358 29.587 30.300 -0.591 0.000 1.212 85 R HN 0.404 nan 8.270 nan 0.000 0.605 86 D N 1.449 121.267 120.400 -0.971 0.000 2.373 86 D HA 0.059 4.699 4.640 -0.001 0.000 0.227 86 D C -0.122 175.918 176.300 -0.433 0.000 1.091 86 D CA -0.669 52.727 54.000 -1.007 0.000 0.840 86 D CB 0.565 40.946 40.800 -0.698 0.000 1.060 86 D HN 0.244 nan 8.370 nan 0.000 0.502 87 F N 1.234 121.095 119.950 -0.149 0.000 2.732 87 F HA 0.150 4.676 4.527 -0.001 0.000 0.303 87 F C 1.298 177.048 175.800 -0.083 0.000 1.110 87 F CA -0.285 57.726 58.000 0.017 0.000 1.355 87 F CB 0.101 39.120 39.000 0.031 0.000 1.081 87 F HN 0.135 nan 8.300 nan 0.000 0.565 88 S N 0.494 116.222 115.700 0.046 0.000 2.563 88 S HA 0.310 4.779 4.470 -0.001 0.000 0.294 88 S C 1.302 175.767 174.600 -0.226 0.000 1.279 88 S CA 0.841 58.994 58.200 -0.078 0.000 1.069 88 S CB 0.332 63.558 63.200 0.044 0.000 0.828 88 S HN 0.742 nan 8.310 nan 0.000 0.497 89 G N 2.137 110.622 108.800 -0.526 0.000 2.284 89 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.230 89 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.230 89 G C -0.005 174.715 174.900 -0.301 0.000 1.021 89 G CA -0.045 44.841 45.100 -0.356 0.000 0.619 89 G HN 0.896 nan 8.290 nan 0.000 0.510 90 Y N -1.344 118.958 120.300 0.003 0.000 2.499 90 Y HA -0.221 4.329 4.550 -0.001 0.000 0.044 90 Y C 1.058 176.946 175.900 -0.020 0.000 1.695 90 Y CA 0.599 58.682 58.100 -0.028 0.000 1.424 90 Y CB -1.483 36.917 38.460 -0.100 0.000 2.069 90 Y HN 1.075 nan 8.280 nan 0.000 0.253 91 N N -1.090 117.702 118.700 0.152 0.000 2.740 91 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 91 N C -1.111 174.406 175.510 0.012 0.000 1.062 91 N CA 1.065 54.144 53.050 0.048 0.000 0.704 91 N CB -0.566 37.934 38.487 0.023 0.000 0.968 91 N HN 0.444 nan 8.380 nan 0.000 0.547 92 K N 0.109 120.543 120.400 0.057 0.000 2.281 92 K HA 0.734 5.053 4.320 -0.001 0.000 0.242 92 K C -0.408 176.132 176.600 -0.098 0.000 0.971 92 K CA -0.726 55.496 56.287 -0.109 0.000 0.834 92 K CB 2.320 34.715 32.500 -0.176 0.000 1.181 92 K HN 0.057 nan 8.250 nan 0.000 0.435 93 S N 1.368 116.796 115.700 -0.453 0.000 2.543 93 S HA 0.594 5.063 4.470 -0.001 0.000 0.271 93 S C -2.034 172.224 174.600 -0.571 0.000 1.148 93 S CA -0.649 57.414 58.200 -0.228 0.000 0.914 93 S CB 0.577 63.703 63.200 -0.123 0.000 1.096 93 S HN 0.496 nan 8.310 nan 0.000 0.471 94 Y N 1.063 121.388 120.300 0.041 0.000 2.524 94 Y HA 0.647 5.196 4.550 -0.001 0.000 0.347 94 Y C 0.218 176.192 175.900 0.123 0.000 1.005 94 Y CA -0.694 57.425 58.100 0.033 0.000 1.025 94 Y CB 2.535 40.975 38.460 -0.033 0.000 1.275 94 Y HN 0.601 nan 8.280 nan 0.000 0.460 95 S N 4.446 120.330 115.700 0.307 0.000 2.503 95 S HA 0.891 5.360 4.470 -0.001 0.000 0.301 95 S C -1.374 173.468 174.600 0.404 0.000 1.087 95 S CA -0.671 57.727 58.200 0.330 0.000 1.042 95 S CB 1.195 64.597 63.200 0.337 0.000 1.043 95 S HN 0.523 nan 8.310 nan 0.000 0.489 96 L N -0.422 120.956 121.223 0.257 0.000 2.940 96 L HA 0.925 5.264 4.340 -0.001 0.000 0.270 96 L C -1.143 175.330 176.870 -0.662 0.000 1.030 96 L CA -1.073 53.644 54.840 -0.205 0.000 0.928 96 L CB 0.800 42.826 42.059 -0.055 0.000 1.506 96 L HN 0.670 nan 8.230 nan 0.000 0.405 97 A N 1.482 123.642 122.820 -1.100 0.000 2.312 97 A HA 0.886 5.205 4.320 -0.001 0.000 0.328 97 A C -0.240 177.131 177.584 -0.356 0.000 1.158 97 A CA -0.595 50.901 52.037 -0.902 0.000 0.821 97 A CB 1.017 19.289 19.000 -1.214 0.000 1.170 97 A HN 0.874 nan 8.150 nan 0.000 0.490 98 I N -0.186 120.281 120.570 -0.173 0.000 2.545 98 I HA 0.772 4.942 4.170 -0.001 0.000 0.292 98 I C 0.383 176.545 176.117 0.076 0.000 1.040 98 I CA -0.953 60.328 61.300 -0.032 0.000 1.068 98 I CB 1.924 39.925 38.000 0.001 0.000 1.251 98 I HN 0.634 nan 8.210 nan 0.000 0.424 99 G N 3.497 112.342 108.800 0.075 0.000 2.483 99 G HA2 0.109 4.069 3.960 -0.001 0.000 0.248 99 G HA3 0.109 4.069 3.960 -0.001 0.000 0.248 99 G C 0.521 175.456 174.900 0.057 0.000 1.248 99 G CA -0.452 44.699 45.100 0.084 0.000 0.838 99 G HN 1.005 nan 8.290 nan 0.000 0.566 100 K N -0.057 120.275 120.400 -0.113 0.000 2.071 100 K HA -0.218 4.102 4.320 -0.001 0.000 0.217 100 K C 1.869 178.299 176.600 -0.282 0.000 1.054 100 K CA 2.258 58.202 56.287 -0.572 0.000 0.937 100 K CB -0.190 31.671 32.500 -1.065 0.000 0.719 100 K HN 0.591 nan 8.250 nan 0.000 0.454 101 T N -2.003 112.442 114.554 -0.181 0.000 3.132 101 T HA 0.119 4.468 4.350 -0.001 0.000 0.274 101 T C 1.377 176.085 174.700 0.014 0.000 1.011 101 T CA 0.219 62.255 62.100 -0.106 0.000 0.899 101 T CB 0.555 69.305 68.868 -0.195 0.000 1.089 101 T HN 0.266 nan 8.240 nan 0.000 0.543 102 S N 0.998 116.739 115.700 0.070 0.000 2.392 102 S HA -0.271 4.198 4.470 -0.001 0.000 0.232 102 S C 1.666 176.412 174.600 0.243 0.000 1.041 102 S CA 0.972 59.259 58.200 0.145 0.000 1.026 102 S CB -1.005 62.284 63.200 0.149 0.000 0.845 102 S HN 0.587 nan 8.310 nan 0.000 0.465 103 Y N 0.967 121.358 120.300 0.151 0.000 2.314 103 Y HA 0.159 4.708 4.550 -0.001 0.000 0.293 103 Y C 0.690 176.763 175.900 0.288 0.000 1.129 103 Y CA 0.751 58.995 58.100 0.240 0.000 1.201 103 Y CB 0.129 38.698 38.460 0.183 0.000 0.999 103 Y HN 0.396 nan 8.280 nan 0.000 0.541 104 Y N 1.012 121.401 120.300 0.148 0.000 2.422 104 Y HA 0.298 4.847 4.550 -0.001 0.000 0.344 104 Y C -1.723 174.150 175.900 -0.045 0.000 1.097 104 Y CA -1.375 56.773 58.100 0.080 0.000 1.307 104 Y CB 0.395 38.902 38.460 0.078 0.000 1.102 104 Y HN -0.074 nan 8.280 nan 0.000 0.520 105 D N 7.501 127.768 120.400 -0.222 0.000 2.408 105 D HA 0.381 5.020 4.640 -0.001 0.000 0.261 105 D C -2.324 173.747 176.300 -0.381 0.000 1.190 105 D CA -2.435 51.434 54.000 -0.217 0.000 0.910 105 D CB 2.068 42.831 40.800 -0.061 0.000 1.097 105 D HN 0.233 nan 8.370 nan 0.000 0.522 106 P HA -0.099 nan 4.420 nan 0.000 0.221 106 P C 1.268 178.169 177.300 -0.665 0.000 1.145 106 P CA 1.161 63.418 63.100 -1.405 0.000 0.795 106 P CB 0.129 31.005 31.700 -1.373 0.000 0.775 107 T N -4.496 109.850 114.554 -0.347 0.000 3.098 107 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 107 T C 1.526 176.190 174.700 -0.060 0.000 1.145 107 T CA 1.478 63.478 62.100 -0.167 0.000 1.092 107 T CB -1.505 67.291 68.868 -0.120 0.000 0.908 107 T HN 0.196 nan 8.240 nan 0.000 0.526 108 T N -1.840 112.703 114.554 -0.018 0.000 3.072 108 T HA 0.267 4.616 4.350 -0.001 0.000 0.266 108 T C 2.086 176.874 174.700 0.148 0.000 1.127 108 T CA 0.592 62.740 62.100 0.079 0.000 1.107 108 T CB -1.026 67.916 68.868 0.125 0.000 0.910 108 T HN 0.839 nan 8.240 nan 0.000 0.513 109 G N 1.131 110.063 108.800 0.220 0.000 2.244 109 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.274 109 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.274 109 G C 0.142 175.249 174.900 0.345 0.000 1.002 109 G CA 0.698 46.001 45.100 0.338 0.000 0.740 109 G HN 0.787 nan 8.290 nan 0.000 0.516 110 T N -0.063 114.720 114.554 0.382 0.000 2.881 110 T HA 0.604 4.954 4.350 -0.001 0.000 0.290 110 T C -0.179 174.604 174.700 0.138 0.000 1.000 110 T CA -0.652 61.573 62.100 0.209 0.000 0.978 110 T CB 1.984 70.971 68.868 0.199 0.000 0.997 110 T HN 0.436 nan 8.240 nan 0.000 0.443 111 K N 2.101 122.459 120.400 -0.071 0.000 2.328 111 K HA 0.741 5.060 4.320 -0.001 0.000 0.246 111 K C -0.686 175.942 176.600 0.045 0.000 0.955 111 K CA -1.180 55.004 56.287 -0.172 0.000 0.817 111 K CB 2.247 34.400 32.500 -0.579 0.000 1.208 111 K HN 0.615 nan 8.250 nan 0.000 0.432 112 W N 0.298 121.492 121.300 -0.176 0.000 2.958 112 W HA 0.525 5.185 4.660 -0.001 0.000 0.339 112 W C -1.168 175.262 176.519 -0.148 0.000 1.174 112 W CA -0.795 56.472 57.345 -0.130 0.000 1.064 112 W CB 0.298 29.696 29.460 -0.103 0.000 1.471 112 W HN 0.472 nan 8.180 nan 0.000 0.599 113 N N 0.988 119.638 118.700 -0.084 0.000 2.242 113 N HA 0.153 4.893 4.740 -0.001 0.000 0.292 113 N C -1.958 173.415 175.510 -0.228 0.000 1.125 113 N CA -0.536 52.314 53.050 -0.333 0.000 0.783 113 N CB 2.415 40.790 38.487 -0.187 0.000 1.558 113 N HN 0.318 nan 8.380 nan 0.000 0.472 114 D N 0.569 120.734 120.400 -0.392 0.000 2.441 114 D HA 0.099 4.738 4.640 -0.001 0.000 0.231 114 D C -0.040 176.196 176.300 -0.107 0.000 1.073 114 D CA -0.404 53.477 54.000 -0.198 0.000 0.850 114 D CB 0.629 41.231 40.800 -0.328 0.000 1.062 114 D HN 0.489 nan 8.370 nan 0.000 0.524 115 D N 1.523 121.902 120.400 -0.034 0.000 2.319 115 D HA -0.089 4.550 4.640 -0.001 0.000 0.230 115 D C 0.929 177.215 176.300 -0.024 0.000 1.094 115 D CA 0.106 54.088 54.000 -0.029 0.000 0.856 115 D CB 0.022 40.818 40.800 -0.007 0.000 0.915 115 D HN 0.355 nan 8.370 nan 0.000 0.517 116 T N -1.904 112.631 114.554 -0.031 0.000 3.105 116 T HA 0.274 4.623 4.350 -0.001 0.000 0.253 116 T C 0.780 175.468 174.700 -0.020 0.000 1.047 116 T CA -0.439 61.647 62.100 -0.025 0.000 0.944 116 T CB -0.170 68.676 68.868 -0.036 0.000 1.016 116 T HN 0.025 nan 8.240 nan 0.000 0.544 117 I N 2.973 123.527 120.570 -0.027 0.000 2.392 117 I HA 0.358 4.527 4.170 -0.001 0.000 0.295 117 I C -0.191 175.920 176.117 -0.010 0.000 0.985 117 I CA -0.756 60.537 61.300 -0.013 0.000 1.221 117 I CB 1.800 39.786 38.000 -0.023 0.000 1.366 117 I HN 0.144 nan 8.210 nan 0.000 0.467 118 T N 4.342 118.897 114.554 0.002 0.000 2.772 118 T HA 0.487 4.837 4.350 -0.001 0.000 0.288 118 T C -2.225 172.478 174.700 0.005 0.000 0.994 118 T CA -1.579 60.522 62.100 0.001 0.000 0.951 118 T CB 0.895 69.766 68.868 0.004 0.000 0.933 118 T HN 0.350 nan 8.240 nan 0.000 0.447 119 P HA 0.186 nan 4.420 nan 0.000 0.275 119 P C 1.478 178.770 177.300 -0.013 0.000 1.227 119 P CA -0.668 62.429 63.100 -0.006 0.000 0.781 119 P CB 1.044 32.741 31.700 -0.006 0.000 0.906 120 V N 0.838 120.740 119.914 -0.020 0.000 2.546 120 V HA -0.279 3.840 4.120 -0.001 0.000 0.254 120 V C 2.100 178.171 176.094 -0.039 0.000 1.076 120 V CA 2.153 64.432 62.300 -0.034 0.000 1.087 120 V CB -2.239 29.564 31.823 -0.033 0.000 0.674 120 V HN 0.612 nan 8.190 nan 0.000 0.470 121 S N 0.929 116.613 115.700 -0.027 0.000 2.374 121 S HA -0.283 4.187 4.470 -0.001 0.000 0.227 121 S C 1.549 176.145 174.600 -0.007 0.000 1.037 121 S CA 1.753 59.939 58.200 -0.023 0.000 1.024 121 S CB -0.777 62.411 63.200 -0.019 0.000 0.861 121 S HN 0.604 nan 8.310 nan 0.000 0.456 122 D N 1.716 122.119 120.400 0.004 0.000 2.350 122 D HA 0.098 4.738 4.640 -0.001 0.000 0.216 122 D C 1.540 177.867 176.300 0.044 0.000 0.968 122 D CA 0.972 55.000 54.000 0.046 0.000 0.894 122 D CB -0.479 40.340 40.800 0.032 0.000 0.909 122 D HN 0.593 nan 8.370 nan 0.000 0.520 123 G N -0.407 108.354 108.800 -0.066 0.000 3.575 123 G HA2 0.093 4.053 3.960 -0.001 0.000 0.273 123 G HA3 0.093 4.053 3.960 -0.001 0.000 0.273 123 G C 0.353 175.054 174.900 -0.332 0.000 1.053 123 G CA -0.286 44.678 45.100 -0.227 0.000 0.803 123 G HN 0.111 nan 8.290 nan 0.000 0.528 124 Q N 0.275 119.960 119.800 -0.190 0.000 2.241 124 Q HA 0.312 4.651 4.340 -0.001 0.000 0.262 124 Q C -0.618 175.285 176.000 -0.162 0.000 1.014 124 Q CA -1.005 54.684 55.803 -0.189 0.000 0.885 124 Q CB 1.497 30.174 28.738 -0.102 0.000 1.311 124 Q HN 0.095 nan 8.270 nan 0.000 0.461 125 D N 0.985 121.234 120.400 -0.252 0.000 2.704 125 D HA -0.193 4.446 4.640 -0.001 0.000 0.232 125 D C -0.798 175.279 176.300 -0.371 0.000 1.183 125 D CA 0.957 54.752 54.000 -0.341 0.000 0.647 125 D CB -1.272 39.363 40.800 -0.276 0.000 1.013 125 D HN 0.405 nan 8.370 nan 0.000 0.415 126 I N 0.214 120.447 120.570 -0.563 0.000 2.421 126 I HA 0.048 4.217 4.170 -0.001 0.000 0.291 126 I C 1.036 176.899 176.117 -0.424 0.000 1.089 126 I CA -0.420 60.509 61.300 -0.618 0.000 1.354 126 I CB 0.167 37.410 38.000 -1.261 0.000 1.413 126 I HN -0.010 nan 8.210 nan 0.000 0.513 127 W N 6.687 127.740 121.300 -0.412 0.000 2.223 127 W HA 0.178 4.837 4.660 -0.001 0.000 0.334 127 W C 0.990 177.299 176.519 -0.350 0.000 1.334 127 W CA -0.300 56.727 57.345 -0.531 0.000 1.246 127 W CB 0.187 29.088 29.460 -0.932 0.000 1.184 127 W HN 0.381 nan 8.180 nan 0.000 0.563 128 R N 1.863 122.483 120.500 0.199 0.000 2.679 128 R HA 0.360 4.699 4.340 -0.001 0.000 0.269 128 R C 0.804 177.120 176.300 0.028 0.000 1.076 128 R CA -0.175 56.011 56.100 0.143 0.000 1.160 128 R CB 0.293 30.664 30.300 0.118 0.000 1.054 128 R HN 0.677 nan 8.270 nan 0.000 0.507 132 H N 1.022 120.337 119.070 0.408 0.000 2.648 132 H HA 0.225 4.781 4.556 -0.001 0.000 0.265 132 H C 2.276 177.753 175.328 0.248 0.000 0.961 132 H CA 1.435 57.684 56.048 0.337 0.000 1.185 132 H CB 0.569 30.483 29.762 0.254 0.000 1.449 132 H HN 0.390 nan 8.280 nan 0.000 0.523 133 T N -2.287 112.447 114.554 0.301 0.000 3.067 133 T HA 0.130 4.479 4.350 -0.001 0.000 0.257 133 T C 1.480 176.263 174.700 0.139 0.000 1.105 133 T CA 0.210 62.423 62.100 0.188 0.000 1.104 133 T CB -0.122 68.827 68.868 0.135 0.000 0.925 133 T HN 0.249 nan 8.240 nan 0.000 0.498 134 G N 1.136 110.043 108.800 0.179 0.000 2.653 134 G HA2 0.505 4.465 3.960 -0.001 0.000 0.265 134 G HA3 0.505 4.465 3.960 -0.001 0.000 0.265 134 G C -0.572 174.318 174.900 -0.016 0.000 1.237 134 G CA -0.619 44.431 45.100 -0.083 0.000 0.946 134 G HN 0.201 nan 8.290 nan 0.000 0.522 135 K N -0.838 119.450 120.400 -0.187 0.000 2.422 135 K HA 0.315 4.635 4.320 -0.001 0.000 0.251 135 K C -1.585 175.013 176.600 -0.003 0.000 0.933 135 K CA -0.480 55.827 56.287 0.033 0.000 0.798 135 K CB 2.402 34.927 32.500 0.042 0.000 1.238 135 K HN 0.559 nan 8.250 nan 0.000 0.428 136 W N 0.362 121.830 121.300 0.279 0.000 2.627 136 W HA 0.487 5.147 4.660 -0.001 0.000 0.339 136 W C 0.122 177.016 176.519 0.625 0.000 1.058 136 W CA -0.130 57.477 57.345 0.436 0.000 1.223 136 W CB 1.873 31.547 29.460 0.357 0.000 1.389 136 W HN 0.364 nan 8.180 nan 0.000 0.541 137 S N 1.362 117.592 115.700 0.883 0.000 2.685 137 S HA 0.782 5.251 4.470 -0.001 0.000 0.282 137 S C -1.284 173.652 174.600 0.561 0.000 1.159 137 S CA -0.802 57.800 58.200 0.669 0.000 0.833 137 S CB 1.604 65.176 63.200 0.620 0.000 1.151 137 S HN 0.338 nan 8.310 nan 0.000 0.485 138 F N -0.151 119.843 119.950 0.074 0.000 2.685 138 F HA 0.940 5.466 4.527 -0.001 0.000 0.315 138 F C -1.496 174.456 175.800 0.254 0.000 1.126 138 F CA -1.516 56.463 58.000 -0.036 0.000 0.950 138 F CB 0.950 39.656 39.000 -0.490 0.000 1.360 138 F HN 0.644 nan 8.300 nan 0.000 0.469 139 F N -0.917 119.166 119.950 0.223 0.000 2.686 139 F HA 0.587 5.114 4.527 -0.001 0.000 0.311 139 F C -1.689 174.346 175.800 0.391 0.000 1.128 139 F CA -1.329 56.791 58.000 0.200 0.000 0.946 139 F CB 1.291 40.412 39.000 0.201 0.000 1.336 139 F HN 0.498 nan 8.300 nan 0.000 0.457 140 N N 0.284 119.292 118.700 0.514 0.000 2.443 140 N HA 0.703 5.443 4.740 -0.001 0.000 0.295 140 N C -0.415 175.371 175.510 0.460 0.000 1.076 140 N CA -0.287 53.041 53.050 0.464 0.000 0.919 140 N CB 1.978 40.684 38.487 0.366 0.000 1.176 140 N HN 1.079 nan 8.380 nan 0.000 0.487 141 G N 0.495 109.589 108.800 0.490 0.000 2.721 141 G HA2 0.454 4.413 3.960 -0.001 0.000 0.296 141 G HA3 0.454 4.413 3.960 -0.001 0.000 0.296 141 G C -1.441 173.672 174.900 0.355 0.000 1.383 141 G CA -0.476 44.898 45.100 0.455 0.000 0.788 141 G HN 0.252 nan 8.290 nan 0.000 0.500 142 K N -0.154 120.415 120.400 0.282 0.000 2.375 142 K HA 0.691 5.011 4.320 -0.001 0.000 0.249 142 K C -0.015 176.669 176.600 0.141 0.000 0.942 142 K CA -0.663 55.740 56.287 0.193 0.000 0.806 142 K CB 2.477 35.065 32.500 0.146 0.000 1.227 142 K HN 0.854 nan 8.250 nan 0.000 0.430 143 A N 0.489 123.367 122.820 0.095 0.000 2.587 143 A HA 0.328 4.647 4.320 -0.001 0.000 0.235 143 A C 1.315 178.919 177.584 0.034 0.000 1.044 143 A CA 1.534 53.594 52.037 0.038 0.000 0.754 143 A CB -0.801 18.206 19.000 0.012 0.000 0.968 143 A HN 1.025 nan 8.150 nan 0.000 0.509 144 G N 1.683 110.489 108.800 0.010 0.000 2.245 144 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 144 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 144 G C 0.080 174.976 174.900 -0.007 0.000 0.985 144 G CA 0.508 45.609 45.100 0.001 0.000 0.625 144 G HN 0.946 nan 8.290 nan 0.000 0.536 145 D N 1.281 121.687 120.400 0.010 0.000 2.570 145 D HA 0.312 4.951 4.640 -0.001 0.000 0.243 145 D C 0.722 176.950 176.300 -0.120 0.000 1.171 145 D CA 0.789 54.779 54.000 -0.018 0.000 0.879 145 D CB 0.500 41.332 40.800 0.054 0.000 1.143 145 D HN 0.352 nan 8.370 nan 0.000 0.511 146 K N 2.975 123.292 120.400 -0.138 0.000 2.264 146 K HA 0.451 4.770 4.320 -0.001 0.000 0.277 146 K C 0.066 176.503 176.600 -0.273 0.000 1.067 146 K CA -0.418 55.767 56.287 -0.170 0.000 0.900 146 K CB 0.623 33.057 32.500 -0.110 0.000 1.124 146 K HN 0.438 nan 8.250 nan 0.000 0.469 147 I N -1.753 118.612 120.570 -0.341 0.000 3.145 147 I HA 0.609 4.779 4.170 -0.001 0.000 0.313 147 I C -0.815 175.098 176.117 -0.340 0.000 1.122 147 I CA -0.746 60.276 61.300 -0.464 0.000 0.987 147 I CB 2.727 40.235 38.000 -0.819 0.000 1.236 147 I HN 0.173 nan 8.210 nan 0.000 0.453 148 T N 3.964 118.314 114.554 -0.339 0.000 2.881 148 T HA 0.527 4.876 4.350 -0.001 0.000 0.291 148 T C -0.935 173.576 174.700 -0.316 0.000 0.990 148 T CA -0.299 61.641 62.100 -0.267 0.000 0.976 148 T CB 1.455 70.204 68.868 -0.198 0.000 0.970 148 T HN 0.550 nan 8.240 nan 0.000 0.438 149 L N 3.129 124.151 121.223 -0.334 0.000 2.309 149 L HA 0.813 5.153 4.340 -0.001 0.000 0.282 149 L C -0.547 176.084 176.870 -0.398 0.000 1.036 149 L CA 0.251 54.846 54.840 -0.408 0.000 0.806 149 L CB 1.511 43.256 42.059 -0.524 0.000 1.220 149 L HN 0.550 nan 8.230 nan 0.000 0.429 150 S N 3.558 118.983 115.700 -0.459 0.000 2.614 150 S HA 0.762 5.232 4.470 -0.001 0.000 0.288 150 S C -1.163 173.071 174.600 -0.611 0.000 1.137 150 S CA -0.552 57.321 58.200 -0.544 0.000 0.992 150 S CB 1.796 64.803 63.200 -0.321 0.000 1.026 150 S HN 0.442 nan 8.310 nan 0.000 0.486 151 V N 4.224 123.566 119.914 -0.954 0.000 2.604 151 V HA 0.706 4.825 4.120 -0.001 0.000 0.305 151 V C -0.443 175.419 176.094 -0.387 0.000 1.043 151 V CA -0.707 61.265 62.300 -0.546 0.000 0.888 151 V CB 1.679 33.228 31.823 -0.456 0.000 0.995 151 V HN 0.979 nan 8.190 nan 0.000 0.429 152 Q N 2.935 122.630 119.800 -0.175 0.000 2.590 152 Q HA 0.659 4.998 4.340 -0.001 0.000 0.295 152 Q C -1.067 174.918 176.000 -0.025 0.000 0.973 152 Q CA -1.266 54.479 55.803 -0.097 0.000 0.768 152 Q CB 1.987 30.664 28.738 -0.101 0.000 1.479 152 Q HN 0.533 nan 8.270 nan 0.000 0.419 153 R N 0.698 121.200 120.500 0.003 0.000 2.623 153 R HA 0.087 4.427 4.340 -0.001 0.000 0.271 153 R C -0.595 175.724 176.300 0.032 0.000 1.043 153 R CA -0.097 56.021 56.100 0.030 0.000 1.083 153 R CB 0.127 30.444 30.300 0.027 0.000 0.974 153 R HN 0.587 nan 8.270 nan 0.000 0.436 154 D N 0.973 121.415 120.400 0.070 0.000 2.414 154 D HA 0.072 4.712 4.640 -0.001 0.000 0.242 154 D C 1.079 177.392 176.300 0.020 0.000 1.129 154 D CA 0.557 54.600 54.000 0.071 0.000 0.885 154 D CB 1.141 42.029 40.800 0.148 0.000 1.198 154 D HN 0.511 nan 8.370 nan 0.000 0.437 155 A N 3.616 126.437 122.820 0.001 0.000 1.954 155 A HA -0.314 4.005 4.320 -0.001 0.000 0.222 155 A C 1.751 179.317 177.584 -0.030 0.000 1.199 155 A CA 1.912 53.938 52.037 -0.019 0.000 0.657 155 A CB -0.685 18.299 19.000 -0.027 0.000 0.823 155 A HN 0.804 nan 8.150 nan 0.000 0.463 156 Q N -0.914 118.859 119.800 -0.044 0.000 2.444 156 Q HA 0.025 4.365 4.340 -0.001 0.000 0.206 156 Q C 0.334 176.298 176.000 -0.061 0.000 0.948 156 Q CA 0.817 56.580 55.803 -0.067 0.000 0.946 156 Q CB 0.078 28.749 28.738 -0.112 0.000 1.027 156 Q HN 0.786 nan 8.270 nan 0.000 0.513 157 E N 0.223 120.403 120.200 -0.033 0.000 2.651 157 E HA 0.241 4.590 4.350 -0.001 0.000 0.208 157 E C 0.880 177.461 176.600 -0.031 0.000 0.997 157 E CA -0.120 56.261 56.400 -0.033 0.000 1.020 157 E CB 0.631 30.330 29.700 -0.002 0.000 1.052 157 E HN 0.277 nan 8.360 nan 0.000 0.465 158 A N 1.300 124.106 122.820 -0.025 0.000 2.084 158 A HA -0.177 4.143 4.320 -0.001 0.000 0.221 158 A C 2.179 179.757 177.584 -0.011 0.000 1.161 158 A CA 1.995 54.023 52.037 -0.014 0.000 0.653 158 A CB -0.190 18.800 19.000 -0.016 0.000 0.802 158 A HN 0.267 nan 8.150 nan 0.000 0.457 159 S N -1.777 113.907 115.700 -0.028 0.000 2.603 159 S HA 0.448 4.917 4.470 -0.001 0.000 0.232 159 S C 0.118 174.677 174.600 -0.068 0.000 1.016 159 S CA -0.540 57.642 58.200 -0.030 0.000 0.976 159 S CB -0.288 62.895 63.200 -0.028 0.000 0.921 159 S HN 0.270 nan 8.310 nan 0.000 0.516 160 L N 2.590 123.754 121.223 -0.099 0.000 2.276 160 L HA 0.476 4.815 4.340 -0.001 0.000 0.286 160 L C -0.054 176.662 176.870 -0.255 0.000 1.061 160 L CA -0.461 54.277 54.840 -0.171 0.000 0.807 160 L CB 0.982 42.936 42.059 -0.176 0.000 1.177 160 L HN 0.068 nan 8.230 nan 0.000 0.429 161 K N 2.123 122.286 120.400 -0.395 0.000 2.156 161 K HA 0.633 4.952 4.320 -0.001 0.000 0.271 161 K C 0.558 176.744 176.600 -0.690 0.000 0.995 161 K CA -0.092 55.708 56.287 -0.811 0.000 0.890 161 K CB 1.981 33.839 32.500 -1.071 0.000 1.073 161 K HN 0.853 nan 8.250 nan 0.000 0.454 162 G N 0.850 109.272 108.800 -0.629 0.000 3.914 162 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.187 162 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.187 162 G C -0.477 174.537 174.900 0.189 0.000 0.927 162 G CA 0.019 45.051 45.100 -0.114 0.000 0.893 162 G HN 0.694 nan 8.290 nan 0.000 0.354 163 A N 1.002 123.886 122.820 0.106 0.000 2.363 163 A HA 0.687 5.007 4.320 -0.001 0.000 0.270 163 A C -0.509 177.092 177.584 0.027 0.000 1.121 163 A CA -0.101 52.025 52.037 0.147 0.000 0.800 163 A CB 0.155 19.210 19.000 0.092 0.000 1.052 163 A HN 0.417 nan 8.150 nan 0.000 0.493 164 H N 3.081 122.312 119.070 0.268 0.000 2.488 164 H HA 0.257 4.812 4.556 -0.001 0.000 0.237 164 H C -2.785 172.648 175.328 0.175 0.000 1.395 164 H CA -1.581 54.582 56.048 0.193 0.000 1.491 164 H CB 0.815 30.688 29.762 0.186 0.000 1.567 164 H HN 0.487 nan 8.280 nan 0.000 0.508 165 P HA 0.190 nan 4.420 nan 0.000 0.269 165 P C 0.595 178.028 177.300 0.221 0.000 1.209 165 P CA 0.124 63.383 63.100 0.265 0.000 0.776 165 P CB 1.568 33.436 31.700 0.280 0.000 0.876 166 G N 1.096 109.852 108.800 -0.075 0.000 2.733 166 G HA2 0.789 4.748 3.960 -0.001 0.000 0.288 166 G HA3 0.789 4.748 3.960 -0.001 0.000 0.288 166 G C -1.694 173.168 174.900 -0.064 0.000 1.373 166 G CA -0.914 43.920 45.100 -0.443 0.000 0.895 166 G HN 0.528 nan 8.290 nan 0.000 0.479 167 F N -1.480 118.358 119.950 -0.188 0.000 2.643 167 F HA 0.857 5.383 4.527 -0.001 0.000 0.314 167 F C -1.370 174.594 175.800 0.273 0.000 1.096 167 F CA -1.549 56.533 58.000 0.136 0.000 0.953 167 F CB 1.659 40.729 39.000 0.117 0.000 1.345 167 F HN 0.403 nan 8.300 nan 0.000 0.468 168 I N 2.740 123.431 120.570 0.202 0.000 2.582 168 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 168 I C -1.613 174.530 176.117 0.043 0.000 1.066 168 I CA -0.983 60.228 61.300 -0.148 0.000 1.053 168 I CB 2.079 39.984 38.000 -0.159 0.000 1.241 168 I HN 0.652 nan 8.210 nan 0.000 0.421 169 L N 6.234 127.377 121.223 -0.133 0.000 2.313 169 L HA 0.654 4.994 4.340 -0.001 0.000 0.283 169 L C -1.511 175.251 176.870 -0.180 0.000 1.013 169 L CA 0.106 54.999 54.840 0.088 0.000 0.816 169 L CB 0.920 43.155 42.059 0.293 0.000 1.236 169 L HN 0.323 nan 8.230 nan 0.000 0.419 170 F N 3.324 123.462 119.950 0.314 0.000 2.507 170 F HA 0.451 4.978 4.527 -0.001 0.000 0.327 170 F C -0.781 175.192 175.800 0.289 0.000 1.068 170 F CA -0.216 57.971 58.000 0.312 0.000 0.965 170 F CB 1.458 40.657 39.000 0.331 0.000 1.192 170 F HN 0.512 nan 8.300 nan 0.000 0.476 171 W N 3.888 125.331 121.300 0.239 0.000 2.433 171 W HA 0.578 5.237 4.660 -0.001 0.000 0.315 171 W C -0.741 175.821 176.519 0.073 0.000 1.087 171 W CA -1.631 55.628 57.345 -0.145 0.000 1.205 171 W CB 1.117 30.453 29.460 -0.206 0.000 1.288 171 W HN 0.454 nan 8.180 nan 0.000 0.504 172 R N 8.265 128.472 120.500 -0.488 0.000 2.312 172 R HA 0.336 4.676 4.340 -0.001 0.000 0.310 172 R C -1.875 173.941 176.300 -0.808 0.000 1.064 172 R CA -1.490 54.382 56.100 -0.380 0.000 0.983 172 R CB 1.268 31.590 30.300 0.035 0.000 1.139 172 R HN 0.194 nan 8.270 nan 0.000 0.536 173 P HA -0.112 nan 4.420 nan 0.000 0.223 173 P C 0.043 177.093 177.300 -0.417 0.000 1.144 173 P CA 0.928 63.346 63.100 -1.136 0.000 0.783 173 P CB 0.368 31.415 31.700 -1.088 0.000 0.771 174 E N -0.801 119.244 120.200 -0.258 0.000 2.265 174 E HA 0.031 4.381 4.350 -0.001 0.000 0.196 174 E C 1.632 178.147 176.600 -0.143 0.000 0.996 174 E CA 1.228 57.545 56.400 -0.138 0.000 0.832 174 E CB -0.934 28.725 29.700 -0.068 0.000 0.756 174 E HN 0.263 nan 8.360 nan 0.000 0.491 175 G N -1.230 107.478 108.800 -0.153 0.000 2.141 175 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.231 175 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.231 175 G C 0.434 175.182 174.900 -0.254 0.000 0.984 175 G CA -0.015 45.029 45.100 -0.093 0.000 0.660 175 G HN 0.781 nan 8.290 nan 0.000 0.525 176 G N -1.517 106.944 108.800 -0.564 0.000 2.313 176 G HA2 0.634 4.593 3.960 -0.001 0.000 0.296 176 G HA3 0.634 4.593 3.960 -0.001 0.000 0.296 176 G C -3.242 171.118 174.900 -0.899 0.000 1.356 176 G CA 0.013 44.496 45.100 -1.028 0.000 0.833 176 G HN 0.343 nan 8.290 nan 0.000 0.552 177 P HA 0.338 nan 4.420 nan 0.000 0.266 177 P C -0.506 176.679 177.300 -0.193 0.000 1.195 177 P CA -0.210 62.709 63.100 -0.301 0.000 0.768 177 P CB 0.780 32.374 31.700 -0.176 0.000 0.838 178 L N 5.201 126.336 121.223 -0.147 0.000 2.277 178 L HA 0.458 4.797 4.340 -0.001 0.000 0.284 178 L C -1.013 175.825 176.870 -0.054 0.000 1.028 178 L CA -0.786 53.971 54.840 -0.138 0.000 0.835 178 L CB -0.384 41.501 42.059 -0.291 0.000 1.215 178 L HN 0.138 nan 8.230 nan 0.000 0.425 179 F N 5.817 125.690 119.950 -0.129 0.000 2.412 179 F HA 0.432 4.958 4.527 -0.001 0.000 0.348 179 F C -0.918 174.855 175.800 -0.046 0.000 1.102 179 F CA -0.053 57.895 58.000 -0.087 0.000 1.196 179 F CB 0.564 39.502 39.000 -0.105 0.000 1.144 179 F HN 0.556 nan 8.300 nan 0.000 0.541 180 W N 8.109 128.796 121.300 -1.023 0.000 2.604 180 W HA 0.574 5.233 4.660 -0.000 0.000 0.302 180 W C -1.187 174.783 176.519 -0.914 0.000 1.013 180 W CA -1.225 55.630 57.345 -0.817 0.000 1.338 180 W CB 1.222 30.385 29.460 -0.495 0.000 1.233 180 W HN 0.880 nan 8.180 nan 0.000 0.390 181 A N 2.153 124.514 122.820 -0.765 0.000 2.483 181 A HA 0.501 4.820 4.320 -0.001 0.000 0.238 181 A C 1.281 178.814 177.584 -0.085 0.000 1.070 181 A CA 1.384 53.188 52.037 -0.390 0.000 0.770 181 A CB 0.086 19.027 19.000 -0.099 0.000 1.008 181 A HN 1.739 nan 8.150 nan 0.000 0.497 182 G N 1.001 109.777 108.800 -0.040 0.000 2.176 182 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.253 182 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.253 182 G C 0.535 175.477 174.900 0.070 0.000 0.979 182 G CA 1.155 46.270 45.100 0.025 0.000 0.641 182 G HN 1.943 nan 8.290 nan 0.000 0.530 183 T N -2.715 111.839 114.554 -0.001 0.000 2.810 183 T HA 0.555 4.905 4.350 -0.001 0.000 0.277 183 T C 1.320 176.079 174.700 0.098 0.000 0.973 183 T CA 0.634 62.781 62.100 0.079 0.000 0.949 183 T CB 1.438 70.261 68.868 -0.075 0.000 1.075 183 T HN 0.283 nan 8.240 nan 0.000 0.537 184 Q N 0.055 119.916 119.800 0.101 0.000 2.096 184 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 184 Q C 0.628 176.649 176.000 0.035 0.000 0.993 184 Q CA 2.095 57.933 55.803 0.057 0.000 0.862 184 Q CB -0.160 28.608 28.738 0.049 0.000 0.915 184 Q HN 0.712 nan 8.270 nan 0.000 0.416 185 D N -0.748 119.664 120.400 0.019 0.000 2.462 185 D HA 0.170 4.810 4.640 -0.001 0.000 0.221 185 D C 0.018 176.337 176.300 0.032 0.000 1.173 185 D CA 0.106 54.118 54.000 0.020 0.000 0.831 185 D CB 0.714 41.519 40.800 0.009 0.000 1.001 185 D HN 0.264 nan 8.370 nan 0.000 0.499 186 L N 0.419 121.656 121.223 0.025 0.000 3.393 186 L HA 0.233 4.572 4.340 -0.001 0.000 0.319 186 L C 0.271 177.164 176.870 0.037 0.000 1.309 186 L CA 0.067 54.932 54.840 0.040 0.000 0.962 186 L CB 0.950 42.972 42.059 -0.061 0.000 1.391 186 L HN -0.262 nan 8.230 nan 0.000 0.607 187 D N 0.161 120.589 120.400 0.046 0.000 2.593 187 D HA 0.071 4.711 4.640 -0.001 0.000 0.241 187 D C 0.716 177.045 176.300 0.047 0.000 1.257 187 D CA 0.271 54.300 54.000 0.047 0.000 0.828 187 D CB 0.654 41.486 40.800 0.054 0.000 1.049 187 D HN 0.110 nan 8.370 nan 0.000 0.490 188 E N -0.916 119.316 120.200 0.054 0.000 2.887 188 E HA 0.380 4.729 4.350 -0.001 0.000 0.206 188 E C 0.934 177.562 176.600 0.048 0.000 0.983 188 E CA 0.254 56.681 56.400 0.044 0.000 1.141 188 E CB 0.454 30.176 29.700 0.037 0.000 1.061 188 E HN 0.204 nan 8.360 nan 0.000 0.468 189 G N 0.720 109.557 108.800 0.062 0.000 2.176 189 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.232 189 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.232 189 G C 0.131 175.075 174.900 0.073 0.000 0.986 189 G CA -0.126 45.008 45.100 0.058 0.000 0.643 189 G HN 0.265 nan 8.290 nan 0.000 0.522 190 Q N 0.618 120.487 119.800 0.116 0.000 2.364 190 Q HA 0.485 4.825 4.340 -0.001 0.000 0.267 190 Q C 1.669 177.744 176.000 0.125 0.000 0.999 190 Q CA 1.047 56.921 55.803 0.119 0.000 0.886 190 Q CB 0.980 29.839 28.738 0.202 0.000 1.243 190 Q HN 0.512 nan 8.270 nan 0.000 0.415 191 T N -1.855 112.625 114.554 -0.123 0.000 3.040 191 T HA 0.603 4.952 4.350 -0.001 0.000 0.250 191 T C 0.344 174.412 174.700 -1.054 0.000 1.058 191 T CA 0.190 62.041 62.100 -0.414 0.000 0.988 191 T CB 0.475 69.200 68.868 -0.238 0.000 0.993 191 T HN 0.527 nan 8.240 nan 0.000 0.519 192 A N 0.583 122.941 122.820 -0.770 0.000 2.594 192 A HA 0.723 5.042 4.320 -0.001 0.000 0.291 192 A C -0.906 176.578 177.584 -0.168 0.000 1.105 192 A CA -1.012 50.612 52.037 -0.689 0.000 0.694 192 A CB 0.815 19.603 19.000 -0.353 0.000 1.291 192 A HN 0.321 nan 8.150 nan 0.000 0.410 193 L N 1.989 123.217 121.223 0.009 0.000 2.483 193 L HA 0.273 4.612 4.340 -0.001 0.000 0.276 193 L C -1.518 175.366 176.870 0.024 0.000 1.213 193 L CA -1.147 53.754 54.840 0.101 0.000 0.843 193 L CB 0.197 42.301 42.059 0.075 0.000 1.107 193 L HN 0.559 nan 8.230 nan 0.000 0.487 194 P HA 0.113 nan 4.420 nan 0.000 0.272 194 P C -0.888 176.420 177.300 0.014 0.000 1.240 194 P CA -0.586 62.520 63.100 0.011 0.000 0.791 194 P CB 0.458 32.165 31.700 0.011 0.000 0.978 195 A N 1.282 124.109 122.820 0.011 0.000 2.540 195 A HA 0.115 4.435 4.320 -0.001 0.000 0.239 195 A C 0.578 178.206 177.584 0.072 0.000 1.061 195 A CA 0.288 52.344 52.037 0.031 0.000 0.758 195 A CB -0.874 18.137 19.000 0.020 0.000 0.991 195 A HN 0.734 nan 8.150 nan 0.000 0.502 196 D N 0.384 120.863 120.400 0.132 0.000 2.873 196 D HA -0.116 4.523 4.640 -0.001 0.000 0.228 196 D C -0.227 176.232 176.300 0.264 0.000 1.122 196 D CA 1.637 55.804 54.000 0.278 0.000 0.758 196 D CB -1.627 39.325 40.800 0.253 0.000 1.094 196 D HN 0.525 nan 8.370 nan 0.000 0.434 197 S N -0.422 115.351 115.700 0.122 0.000 2.651 197 S HA 0.734 5.203 4.470 -0.001 0.000 0.279 197 S C -0.928 173.619 174.600 -0.089 0.000 1.148 197 S CA -0.825 57.305 58.200 -0.117 0.000 0.837 197 S CB 3.581 66.745 63.200 -0.061 0.000 1.138 197 S HN 0.209 nan 8.310 nan 0.000 0.478 198 D N 0.376 120.641 120.400 -0.225 0.000 2.694 198 D HA 0.391 5.031 4.640 -0.001 0.000 0.260 198 D C -1.246 174.913 176.300 -0.235 0.000 1.250 198 D CA -0.230 53.689 54.000 -0.135 0.000 0.763 198 D CB 1.566 42.390 40.800 0.041 0.000 1.311 198 D HN 0.588 nan 8.370 nan 0.000 0.420 199 T N -1.069 113.359 114.554 -0.211 0.000 2.882 199 T HA 0.683 5.032 4.350 -0.001 0.000 0.287 199 T C 0.522 175.031 174.700 -0.320 0.000 0.992 199 T CA -0.506 61.443 62.100 -0.252 0.000 1.076 199 T CB 1.117 69.846 68.868 -0.232 0.000 0.961 199 T HN 0.497 nan 8.240 nan 0.000 0.490 200 V N 0.489 120.195 119.914 -0.346 0.000 3.102 200 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 200 V C 1.179 177.063 176.094 -0.351 0.000 1.135 200 V CA -1.253 60.821 62.300 -0.378 0.000 1.022 200 V CB 1.265 32.721 31.823 -0.611 0.000 1.056 200 V HN 0.882 nan 8.190 nan 0.000 0.436 201 I N 1.164 121.353 120.570 -0.636 0.000 2.286 201 I HA 0.230 4.399 4.170 -0.001 0.000 0.248 201 I C 1.261 177.060 176.117 -0.530 0.000 1.115 201 I CA 2.101 62.870 61.300 -0.885 0.000 1.392 201 I CB -0.267 36.629 38.000 -1.839 0.000 1.065 201 I HN 0.983 nan 8.210 nan 0.000 0.418 202 G N -1.946 106.643 108.800 -0.352 0.000 2.559 202 G HA2 0.262 4.221 3.960 -0.001 0.000 0.291 202 G HA3 0.262 4.221 3.960 -0.001 0.000 0.291 202 G C -0.316 174.605 174.900 0.036 0.000 1.424 202 G CA -0.502 44.573 45.100 -0.041 0.000 0.786 202 G HN 0.012 nan 8.290 nan 0.000 0.485 203 H N -1.063 118.026 119.070 0.031 0.000 2.539 203 H HA 0.191 4.747 4.556 -0.001 0.000 0.267 203 H C 0.684 176.083 175.328 0.118 0.000 0.982 203 H CA 1.399 57.509 56.048 0.103 0.000 1.146 203 H CB 0.581 30.368 29.762 0.043 0.000 1.382 203 H HN 0.451 nan 8.280 nan 0.000 0.577 204 V N -1.222 118.839 119.914 0.245 0.000 2.733 204 V HA 0.455 4.575 4.120 -0.001 0.000 0.306 204 V C -0.617 175.547 176.094 0.116 0.000 1.084 204 V CA -1.127 61.272 62.300 0.164 0.000 0.905 204 V CB 2.504 34.410 31.823 0.138 0.000 1.010 204 V HN 0.010 nan 8.190 nan 0.000 0.424 205 I N 4.826 125.291 120.570 -0.175 0.000 2.693 205 I HA 0.845 5.015 4.170 -0.001 0.000 0.303 205 I C -0.282 175.374 176.117 -0.769 0.000 1.025 205 I CA -1.109 59.779 61.300 -0.687 0.000 1.086 205 I CB 2.263 39.897 38.000 -0.610 0.000 1.268 205 I HN 0.864 nan 8.210 nan 0.000 0.440 206 V N 3.764 122.946 119.914 -1.221 0.000 2.539 206 V HA 0.518 4.637 4.120 -0.001 0.000 0.292 206 V C -0.128 175.588 176.094 -0.631 0.000 1.045 206 V CA -0.201 61.396 62.300 -1.171 0.000 0.945 206 V CB 1.431 32.163 31.823 -1.819 0.000 0.993 206 V HN 0.940 nan 8.190 nan 0.000 0.464 207 Q N 0.703 120.356 119.800 -0.245 0.000 2.246 207 Q HA 0.305 4.645 4.340 -0.001 0.000 0.222 207 Q C 0.723 176.705 176.000 -0.031 0.000 0.851 207 Q CA 0.475 56.198 55.803 -0.134 0.000 0.945 207 Q CB 0.400 29.022 28.738 -0.194 0.000 1.122 207 Q HN 0.985 nan 8.270 nan 0.000 0.508 208 H N -0.108 118.919 119.070 -0.072 0.000 2.825 208 H HA 0.704 5.260 4.556 -0.001 0.000 0.226 208 H C -1.524 173.653 175.328 -0.251 0.000 1.414 208 H CA -0.436 55.487 56.048 -0.208 0.000 1.198 208 H CB 0.315 30.013 29.762 -0.106 0.000 2.013 208 H HN 0.151 nan 8.280 nan 0.000 0.530 209 A N 1.305 123.924 122.820 -0.336 0.000 2.566 209 A HA 0.254 4.574 4.320 -0.001 0.000 0.297 209 A C -1.078 176.521 177.584 0.025 0.000 1.059 209 A CA -0.919 50.962 52.037 -0.261 0.000 0.691 209 A CB 1.257 20.015 19.000 -0.404 0.000 1.282 209 A HN 0.373 nan 8.150 nan 0.000 0.401 210 D N 0.883 121.354 120.400 0.119 0.000 2.571 210 D HA 0.155 4.795 4.640 -0.001 0.000 0.231 210 D C -0.841 175.574 176.300 0.192 0.000 1.133 210 D CA 1.395 55.529 54.000 0.223 0.000 0.862 210 D CB 0.443 41.336 40.800 0.155 0.000 1.179 210 D HN 0.457 nan 8.370 nan 0.000 0.474 211 W N 2.205 123.478 121.300 -0.045 0.000 2.538 211 W HA 0.298 4.957 4.660 -0.001 0.000 0.322 211 W C -0.876 175.484 176.519 -0.265 0.000 1.028 211 W CA -0.662 56.581 57.345 -0.170 0.000 1.228 211 W CB 1.076 30.432 29.460 -0.174 0.000 1.356 211 W HN 0.012 nan 8.180 nan 0.000 0.452 212 T N 6.312 120.749 114.554 -0.195 0.000 2.829 212 T HA 0.567 4.917 4.350 -0.001 0.000 0.280 212 T C -1.443 172.921 174.700 -0.560 0.000 0.999 212 T CA -0.575 61.301 62.100 -0.372 0.000 0.983 212 T CB 1.633 70.369 68.868 -0.220 0.000 0.968 212 T HN 0.251 nan 8.240 nan 0.000 0.446 213 L N 4.322 125.106 121.223 -0.731 0.000 2.333 213 L HA 0.573 4.913 4.340 -0.001 0.000 0.280 213 L C -0.328 176.220 176.870 -0.536 0.000 1.004 213 L CA -0.267 54.143 54.840 -0.717 0.000 0.820 213 L CB 1.450 42.901 42.059 -1.014 0.000 1.247 213 L HN 0.765 nan 8.230 nan 0.000 0.416 214 Q N 3.480 123.070 119.800 -0.349 0.000 2.416 214 Q HA 0.734 5.074 4.340 -0.001 0.000 0.279 214 Q C 0.301 176.204 176.000 -0.161 0.000 1.101 214 Q CA -0.490 55.172 55.803 -0.236 0.000 0.830 214 Q CB 1.732 30.378 28.738 -0.153 0.000 1.402 214 Q HN 0.983 nan 8.270 nan 0.000 0.445 215 G N 0.615 109.347 108.800 -0.113 0.000 2.147 215 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 215 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 215 G C -0.238 174.616 174.900 -0.076 0.000 1.005 215 G CA 0.256 45.333 45.100 -0.038 0.000 0.713 215 G HN 0.454 nan 8.290 nan 0.000 0.515 216 L N 0.538 121.567 121.223 -0.324 0.000 2.464 216 L HA 0.380 4.720 4.340 -0.001 0.000 0.264 216 L C -1.486 175.223 176.870 -0.268 0.000 1.199 216 L CA -1.964 52.458 54.840 -0.696 0.000 0.818 216 L CB 0.385 41.768 42.059 -1.127 0.000 1.102 216 L HN -0.103 nan 8.230 nan 0.000 0.473 217 P HA 0.034 nan 4.420 nan 0.000 0.261 217 P C -2.415 174.991 177.300 0.177 0.000 1.183 217 P CA -0.659 62.444 63.100 0.005 0.000 0.761 217 P CB -0.148 31.551 31.700 -0.002 0.000 0.785 218 P HA -0.001 nan 4.420 nan 0.000 0.263 218 P C -0.338 176.962 177.300 -0.001 0.000 1.175 218 P CA 0.584 63.732 63.100 0.081 0.000 0.761 218 P CB 0.366 32.088 31.700 0.036 0.000 0.794 219 K N 2.351 122.705 120.400 -0.076 0.000 2.541 219 K HA 0.560 4.879 4.320 -0.001 0.000 0.250 219 K C 0.294 176.766 176.600 -0.214 0.000 0.950 219 K CA -0.589 55.500 56.287 -0.330 0.000 0.805 219 K CB 1.204 33.099 32.500 -1.007 0.000 1.166 219 K HN 0.328 nan 8.250 nan 0.000 0.430 220 A N 2.926 125.645 122.820 -0.168 0.000 2.030 220 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 220 A C 0.541 178.062 177.584 -0.105 0.000 1.164 220 A CA 1.081 53.057 52.037 -0.102 0.000 0.697 220 A CB -0.098 18.858 19.000 -0.073 0.000 0.827 220 A HN 0.816 nan 8.150 nan 0.000 0.457 221 D N -1.121 119.190 120.400 -0.148 0.000 2.894 221 D HA 0.015 4.654 4.640 -0.001 0.000 0.248 221 D C 0.043 176.262 176.300 -0.134 0.000 1.291 221 D CA -0.381 53.544 54.000 -0.125 0.000 0.840 221 D CB -1.350 39.384 40.800 -0.110 0.000 1.044 221 D HN 0.587 nan 8.370 nan 0.000 0.484 222 H N 1.144 120.050 119.070 -0.272 0.000 3.008 222 H HA 0.249 4.804 4.556 -0.001 0.000 0.268 222 H C -0.451 174.810 175.328 -0.111 0.000 1.323 222 H CA -0.206 55.694 56.048 -0.247 0.000 1.401 222 H CB 0.290 29.897 29.762 -0.258 0.000 1.556 222 H HN 0.183 nan 8.280 nan 0.000 0.502 223 T N 1.550 116.040 114.554 -0.106 0.000 2.942 223 T HA 0.761 5.110 4.350 -0.001 0.000 0.289 223 T C -0.233 174.386 174.700 -0.134 0.000 1.044 223 T CA -0.922 61.091 62.100 -0.144 0.000 1.023 223 T CB 2.167 70.983 68.868 -0.086 0.000 1.123 223 T HN 0.530 nan 8.240 nan 0.000 0.512 224 A N 1.402 124.153 122.820 -0.115 0.000 2.350 224 A HA 0.903 5.222 4.320 -0.001 0.000 0.318 224 A C -2.652 174.909 177.584 -0.039 0.000 1.132 224 A CA -1.869 50.121 52.037 -0.078 0.000 0.811 224 A CB -0.061 18.898 19.000 -0.068 0.000 1.313 224 A HN 0.747 nan 8.150 nan 0.000 0.454 225 P HA 0.356 nan 4.420 nan 0.000 0.273 225 P C 1.050 178.367 177.300 0.027 0.000 1.250 225 P CA 0.379 63.483 63.100 0.007 0.000 0.793 225 P CB 0.547 32.262 31.700 0.025 0.000 1.011 226 A N 1.481 124.317 122.820 0.028 0.000 1.903 226 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 226 A C 2.299 179.915 177.584 0.053 0.000 1.191 226 A CA 2.488 54.546 52.037 0.034 0.000 0.638 226 A CB -1.980 17.037 19.000 0.028 0.000 0.823 226 A HN 0.680 nan 8.150 nan 0.000 0.451 227 G N -0.860 107.982 108.800 0.070 0.000 2.450 227 G HA2 0.071 4.031 3.960 -0.001 0.000 0.220 227 G HA3 0.071 4.031 3.960 -0.001 0.000 0.220 227 G C 0.708 175.683 174.900 0.125 0.000 1.130 227 G CA 0.786 45.941 45.100 0.091 0.000 0.760 227 G HN 0.411 nan 8.290 nan 0.000 0.557 228 V N 2.052 122.051 119.914 0.141 0.000 2.493 228 V HA 0.017 4.136 4.120 -0.001 0.000 0.292 228 V C 0.327 176.543 176.094 0.202 0.000 1.016 228 V CA -0.603 61.822 62.300 0.208 0.000 1.097 228 V CB 1.128 33.045 31.823 0.157 0.000 0.947 228 V HN 0.254 nan 8.190 nan 0.000 0.479 229 D N 4.823 125.390 120.400 0.277 0.000 2.429 229 D HA -0.033 4.606 4.640 -0.001 0.000 0.253 229 D C 1.487 177.871 176.300 0.141 0.000 1.294 229 D CA 0.277 54.382 54.000 0.176 0.000 1.063 229 D CB 0.794 41.682 40.800 0.147 0.000 1.096 229 D HN 0.792 nan 8.370 nan 0.000 0.516 230 T N 0.433 115.043 114.554 0.092 0.000 3.227 230 T HA -0.087 4.263 4.350 -0.001 0.000 0.257 230 T C 1.313 176.024 174.700 0.018 0.000 1.162 230 T CA 0.311 62.450 62.100 0.065 0.000 1.051 230 T CB 0.265 69.155 68.868 0.037 0.000 0.953 230 T HN 0.262 nan 8.240 nan 0.000 0.535 231 E N 0.852 121.042 120.200 -0.017 0.000 2.140 231 E HA 0.212 4.562 4.350 -0.001 0.000 0.191 231 E C 1.835 178.368 176.600 -0.112 0.000 0.973 231 E CA 0.420 56.794 56.400 -0.042 0.000 0.829 231 E CB -0.322 29.357 29.700 -0.035 0.000 0.781 231 E HN 0.504 nan 8.360 nan 0.000 0.466 232 L N -0.552 120.519 121.223 -0.255 0.000 2.131 232 L HA 0.010 4.349 4.340 -0.001 0.000 0.206 232 L C 0.185 176.629 176.870 -0.709 0.000 1.087 232 L CA 0.580 55.074 54.840 -0.577 0.000 0.767 232 L CB 0.136 41.629 42.059 -0.943 0.000 0.917 232 L HN 0.150 nan 8.230 nan 0.000 0.441 233 Y N -0.205 120.138 120.300 0.070 0.000 2.837 233 Y HA 0.346 4.895 4.550 -0.001 0.000 0.356 233 Y C -2.281 173.673 175.900 0.089 0.000 1.035 233 Y CA -3.832 54.319 58.100 0.086 0.000 1.165 233 Y CB -0.484 37.956 38.460 -0.033 0.000 1.147 233 Y HN -0.070 nan 8.280 nan 0.000 0.628 234 P HA 0.085 nan 4.420 nan 0.000 0.271 234 P C -0.088 177.262 177.300 0.083 0.000 1.218 234 P CA 0.036 63.200 63.100 0.106 0.000 0.780 234 P CB 1.044 32.803 31.700 0.100 0.000 0.901 235 M N 2.463 122.044 119.600 -0.032 0.000 2.628 235 M HA 0.235 4.715 4.480 -0.001 0.000 0.327 235 M C 0.320 176.585 176.300 -0.060 0.000 1.223 235 M CA -0.238 54.907 55.300 -0.259 0.000 1.221 235 M CB -0.155 32.202 32.600 -0.406 0.000 1.202 235 M HN 0.196 nan 8.290 nan 0.000 0.473 236 K N 2.832 123.354 120.400 0.204 0.000 2.237 236 K HA 0.242 4.561 4.320 -0.001 0.000 0.270 236 K C -1.376 175.460 176.600 0.393 0.000 1.015 236 K CA -1.395 55.047 56.287 0.258 0.000 0.949 236 K CB 0.816 33.436 32.500 0.199 0.000 0.976 236 K HN 0.219 nan 8.250 nan 0.000 0.472 237 P HA -0.163 nan 4.420 nan 0.000 0.222 237 P C -0.006 177.483 177.300 0.315 0.000 1.147 237 P CA 1.460 64.676 63.100 0.194 0.000 0.790 237 P CB 0.217 31.974 31.700 0.095 0.000 0.780 238 D N -2.498 118.067 120.400 0.275 0.000 2.582 238 D HA 0.173 4.813 4.640 -0.001 0.000 0.246 238 D C -0.282 175.993 176.300 -0.041 0.000 1.334 238 D CA -0.430 53.666 54.000 0.159 0.000 0.805 238 D CB 0.050 40.886 40.800 0.059 0.000 1.087 238 D HN -0.104 nan 8.370 nan 0.000 0.499 239 S N -0.168 115.544 115.700 0.021 0.000 2.537 239 S HA 0.610 5.079 4.470 -0.001 0.000 0.270 239 S C -2.051 172.522 174.600 -0.046 0.000 1.142 239 S CA -0.780 57.320 58.200 -0.167 0.000 0.870 239 S CB 1.023 64.190 63.200 -0.054 0.000 1.112 239 S HN 0.275 nan 8.310 nan 0.000 0.466 240 Y N -0.324 119.795 120.300 -0.302 0.000 2.562 240 Y HA 0.821 5.371 4.550 -0.001 0.000 0.345 240 Y C -0.851 174.923 175.900 -0.210 0.000 1.045 240 Y CA -0.827 57.188 58.100 -0.140 0.000 1.028 240 Y CB 1.202 39.523 38.460 -0.232 0.000 1.297 240 Y HN 0.419 nan 8.280 nan 0.000 0.463 241 T N 4.523 119.114 114.554 0.063 0.000 2.824 241 T HA 0.469 4.819 4.350 -0.001 0.000 0.282 241 T C -0.500 174.126 174.700 -0.123 0.000 0.993 241 T CA -0.694 61.278 62.100 -0.212 0.000 0.967 241 T CB 0.874 69.453 68.868 -0.482 0.000 0.960 241 T HN 0.669 nan 8.240 nan 0.000 0.441 242 M N 3.722 123.255 119.600 -0.112 0.000 2.094 242 M HA 0.333 4.812 4.480 -0.001 0.000 0.348 242 M C -1.068 175.390 176.300 0.263 0.000 1.267 242 M CA -0.506 54.817 55.300 0.037 0.000 1.125 242 M CB 0.133 32.576 32.600 -0.263 0.000 1.527 242 M HN 0.552 nan 8.290 nan 0.000 0.447 243 Y N 1.984 122.561 120.300 0.462 0.000 2.402 243 Y HA 0.098 4.647 4.550 -0.001 0.000 0.333 243 Y C 0.037 176.295 175.900 0.597 0.000 1.076 243 Y CA -0.239 58.175 58.100 0.523 0.000 1.299 243 Y CB 0.090 38.861 38.460 0.519 0.000 1.197 243 Y HN 0.452 nan 8.280 nan 0.000 0.517 244 Y N 3.335 123.924 120.300 0.481 0.000 2.526 244 Y HA 0.164 4.713 4.550 -0.001 0.000 0.330 244 Y C 0.323 176.353 175.900 0.217 0.000 1.156 244 Y CA -0.036 58.181 58.100 0.194 0.000 1.419 244 Y CB 0.621 39.156 38.460 0.125 0.000 1.250 244 Y HN 0.530 nan 8.280 nan 0.000 0.540 245 V N 3.614 123.265 119.914 -0.438 0.000 2.743 245 V HA 0.179 4.298 4.120 -0.001 0.000 0.237 245 V C -0.155 175.592 176.094 -0.578 0.000 1.113 245 V CA 1.062 63.211 62.300 -0.251 0.000 1.141 245 V CB 0.043 31.911 31.823 0.076 0.000 0.873 245 V HN 0.801 nan 8.190 nan 0.000 0.486 246 D N -1.348 118.500 120.400 -0.921 0.000 2.710 246 D HA 0.540 5.180 4.640 -0.001 0.000 0.276 246 D C -1.368 174.494 176.300 -0.730 0.000 1.267 246 D CA 0.503 54.161 54.000 -0.571 0.000 0.772 246 D CB 2.212 43.006 40.800 -0.010 0.000 1.299 246 D HN 0.363 nan 8.370 nan 0.000 0.421 247 S N -0.461 114.826 115.700 -0.688 0.000 2.578 247 S HA 0.890 5.359 4.470 -0.001 0.000 0.272 247 S C -0.518 173.496 174.600 -0.976 0.000 1.145 247 S CA -0.202 57.262 58.200 -1.226 0.000 0.835 247 S CB 1.547 64.468 63.200 -0.464 0.000 1.104 247 S HN 0.963 nan 8.310 nan 0.000 0.458 248 G N 0.242 108.440 108.800 -1.004 0.000 2.466 248 G HA2 0.649 4.608 3.960 -0.001 0.000 0.291 248 G HA3 0.649 4.608 3.960 -0.001 0.000 0.291 248 G C -1.834 172.763 174.900 -0.505 0.000 1.460 248 G CA -0.323 44.479 45.100 -0.496 0.000 0.791 248 G HN 1.845 nan 8.290 nan 0.000 0.505 249 Y N -1.061 118.917 120.300 -0.536 0.000 2.597 249 Y HA 0.736 5.285 4.550 -0.001 0.000 0.340 249 Y C -0.923 174.802 175.900 -0.292 0.000 1.097 249 Y CA -1.578 56.194 58.100 -0.546 0.000 1.037 249 Y CB 1.734 39.894 38.460 -0.500 0.000 1.305 249 Y HN 0.542 nan 8.280 nan 0.000 0.463 250 D N 1.663 122.046 120.400 -0.029 0.000 2.346 250 D HA 0.363 5.002 4.640 -0.001 0.000 0.260 250 D C 0.335 176.650 176.300 0.025 0.000 1.252 250 D CA 0.333 54.378 54.000 0.076 0.000 0.895 250 D CB 1.357 42.332 40.800 0.291 0.000 1.097 250 D HN 0.850 nan 8.370 nan 0.000 0.489 251 A N 4.146 126.863 122.820 -0.173 0.000 2.345 251 A HA 0.093 4.413 4.320 -0.001 0.000 0.225 251 A C 0.289 177.821 177.584 -0.087 0.000 1.243 251 A CA -0.312 51.647 52.037 -0.129 0.000 0.875 251 A CB 0.119 18.968 19.000 -0.253 0.000 0.929 251 A HN 0.534 nan 8.150 nan 0.000 0.502 252 D N 1.851 122.223 120.400 -0.048 0.000 2.316 252 D HA 0.200 4.839 4.640 -0.001 0.000 0.245 252 D C -0.277 176.005 176.300 -0.031 0.000 1.171 252 D CA 0.259 54.233 54.000 -0.043 0.000 0.856 252 D CB 0.919 41.691 40.800 -0.046 0.000 1.090 252 D HN 0.329 nan 8.370 nan 0.000 0.476 253 K N 1.986 122.370 120.400 -0.026 0.000 2.154 253 K HA 0.120 4.439 4.320 -0.001 0.000 0.264 253 K C 0.744 177.362 176.600 0.030 0.000 1.008 253 K CA -0.490 55.826 56.287 0.049 0.000 0.937 253 K CB 0.932 33.469 32.500 0.061 0.000 1.002 253 K HN 0.353 nan 8.250 nan 0.000 0.469 254 Y N 0.192 120.631 120.300 0.231 0.000 2.242 254 Y HA -0.076 4.474 4.550 -0.001 0.000 0.291 254 Y C 0.873 176.829 175.900 0.094 0.000 1.137 254 Y CA 0.366 58.544 58.100 0.129 0.000 1.181 254 Y CB 0.454 38.976 38.460 0.105 0.000 0.989 254 Y HN 0.111 nan 8.280 nan 0.000 0.527 255 V N -0.145 119.919 119.914 0.250 0.000 2.443 255 V HA 0.423 4.543 4.120 -0.001 0.000 0.293 255 V C 0.612 176.776 176.094 0.116 0.000 1.021 255 V CA -0.598 61.797 62.300 0.159 0.000 0.848 255 V CB 1.131 33.044 31.823 0.151 0.000 0.998 255 V HN 0.199 nan 8.190 nan 0.000 0.424 256 A N 3.494 126.363 122.820 0.083 0.000 2.070 256 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 256 A C 2.223 179.841 177.584 0.057 0.000 1.159 256 A CA 1.984 54.057 52.037 0.060 0.000 0.656 256 A CB -0.216 18.811 19.000 0.044 0.000 0.800 256 A HN 1.051 nan 8.150 nan 0.000 0.453 257 S N -0.715 115.023 115.700 0.063 0.000 2.461 257 S HA 0.050 4.519 4.470 -0.001 0.000 0.228 257 S C 1.013 175.652 174.600 0.066 0.000 1.005 257 S CA 0.355 58.589 58.200 0.056 0.000 0.942 257 S CB -0.087 63.144 63.200 0.052 0.000 0.776 257 S HN 0.546 nan 8.310 nan 0.000 0.514 258 K N 1.500 121.951 120.400 0.084 0.000 2.273 258 K HA 0.375 4.694 4.320 -0.001 0.000 0.240 258 K C -0.140 176.515 176.600 0.092 0.000 1.056 258 K CA -0.415 55.931 56.287 0.099 0.000 0.910 258 K CB 0.398 32.975 32.500 0.128 0.000 1.196 258 K HN 0.468 nan 8.250 nan 0.000 0.509 259 K N -0.299 120.164 120.400 0.107 0.000 2.482 259 K HA 0.427 4.746 4.320 -0.001 0.000 0.257 259 K C -1.163 175.479 176.600 0.069 0.000 0.969 259 K CA -0.849 55.495 56.287 0.096 0.000 0.842 259 K CB 1.020 33.605 32.500 0.142 0.000 1.359 259 K HN 0.275 nan 8.250 nan 0.000 0.441 260 L N 2.536 123.767 121.223 0.014 0.000 2.292 260 L HA 0.382 4.721 4.340 -0.001 0.000 0.284 260 L C 0.208 176.994 176.870 -0.140 0.000 1.065 260 L CA -1.065 53.728 54.840 -0.079 0.000 0.806 260 L CB 1.002 42.981 42.059 -0.133 0.000 1.175 260 L HN 0.567 nan 8.230 nan 0.000 0.431 261 I N 4.642 125.007 120.570 -0.343 0.000 2.886 261 I HA -0.038 4.132 4.170 -0.001 0.000 0.293 261 I C 0.107 175.964 176.117 -0.434 0.000 1.157 261 I CA 0.800 61.659 61.300 -0.735 0.000 1.472 261 I CB -0.404 36.979 38.000 -1.028 0.000 1.492 261 I HN 0.577 nan 8.210 nan 0.000 0.652 262 M N 5.670 125.016 119.600 -0.422 0.000 2.562 262 M HA 0.325 4.804 4.480 -0.001 0.000 0.281 262 M C -0.909 175.073 176.300 -0.531 0.000 1.195 262 M CA -0.505 54.290 55.300 -0.842 0.000 0.888 262 M CB 1.613 33.894 32.600 -0.532 0.000 1.731 262 M HN 0.286 nan 8.290 nan 0.000 0.493 263 H N 3.750 122.294 119.070 -0.878 0.000 2.764 263 H HA 0.270 4.825 4.556 -0.001 0.000 0.341 263 H C -1.862 173.368 175.328 -0.162 0.000 1.072 263 H CA -0.513 55.347 56.048 -0.313 0.000 1.444 263 H CB 1.182 30.693 29.762 -0.418 0.000 1.458 263 H HN 0.519 nan 8.280 nan 0.000 0.572 264 P HA -0.142 nan 4.420 nan 0.000 0.216 264 P C 0.924 178.210 177.300 -0.023 0.000 1.150 264 P CA 2.443 65.436 63.100 -0.179 0.000 0.843 264 P CB 0.415 31.960 31.700 -0.257 0.000 0.787 265 T N -6.551 108.080 114.554 0.128 0.000 3.051 265 T HA 0.377 4.727 4.350 -0.001 0.000 0.254 265 T C 1.732 176.562 174.700 0.217 0.000 0.916 265 T CA 0.374 62.577 62.100 0.173 0.000 0.894 265 T CB -0.708 68.226 68.868 0.111 0.000 1.251 265 T HN -0.027 nan 8.240 nan 0.000 0.517 266 A N 1.140 124.113 122.820 0.255 0.000 1.969 266 A HA 0.270 4.589 4.320 -0.001 0.000 0.218 266 A C 1.134 178.885 177.584 0.278 0.000 1.169 266 A CA 0.811 52.811 52.037 -0.061 0.000 0.635 266 A CB -0.761 17.801 19.000 -0.731 0.000 0.810 266 A HN 0.476 nan 8.150 nan 0.000 0.445 267 F N 0.277 120.266 119.950 0.064 0.000 2.819 267 F HA 0.284 4.811 4.527 -0.001 0.000 0.294 267 F C 1.407 177.269 175.800 0.102 0.000 1.166 267 F CA -0.798 57.257 58.000 0.092 0.000 1.374 267 F CB -0.418 38.660 39.000 0.130 0.000 0.956 267 F HN 0.227 nan 8.300 nan 0.000 0.509 268 K N 0.175 120.720 120.400 0.242 0.000 2.032 268 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 268 K C 2.312 178.951 176.600 0.066 0.000 1.048 268 K CA 1.364 57.733 56.287 0.138 0.000 0.927 268 K CB -0.462 32.098 32.500 0.100 0.000 0.712 268 K HN 0.414 nan 8.250 nan 0.000 0.441 269 G N 1.253 110.080 108.800 0.046 0.000 2.479 269 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 269 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 269 G C 1.338 176.180 174.900 -0.097 0.000 1.115 269 G CA 0.562 45.648 45.100 -0.022 0.000 0.757 269 G HN 0.143 nan 8.290 nan 0.000 0.560 270 L N 0.115 121.275 121.223 -0.105 0.000 2.477 270 L HA 0.339 4.678 4.340 -0.001 0.000 0.220 270 L C 1.757 178.444 176.870 -0.305 0.000 1.106 270 L CA -0.120 54.613 54.840 -0.179 0.000 0.851 270 L CB -0.387 41.559 42.059 -0.187 0.000 0.994 270 L HN 0.160 nan 8.230 nan 0.000 0.462 271 A N 1.742 124.376 122.820 -0.311 0.000 2.546 271 A HA 0.335 4.654 4.320 -0.001 0.000 0.243 271 A C -0.192 177.118 177.584 -0.458 0.000 1.063 271 A CA 0.323 51.979 52.037 -0.634 0.000 0.757 271 A CB -0.135 18.699 19.000 -0.276 0.000 0.991 271 A HN 0.287 nan 8.150 nan 0.000 0.503 272 L N 3.920 124.830 121.223 -0.523 0.000 2.343 272 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 272 L C -0.433 176.327 176.870 -0.182 0.000 0.996 272 L CA -0.485 54.196 54.840 -0.265 0.000 0.831 272 L CB 1.518 43.449 42.059 -0.213 0.000 1.232 272 L HN 0.681 nan 8.230 nan 0.000 0.413 273 N N 2.870 121.502 118.700 -0.113 0.000 2.446 273 N HA 0.240 4.980 4.740 -0.001 0.000 0.265 273 N C -0.708 174.778 175.510 -0.040 0.000 0.975 273 N CA -0.346 52.661 53.050 -0.072 0.000 0.928 273 N CB 2.266 40.712 38.487 -0.068 0.000 1.160 273 N HN 0.628 nan 8.380 nan 0.000 0.495 274 D N 0.158 120.542 120.400 -0.027 0.000 2.556 274 D HA 0.174 4.813 4.640 -0.001 0.000 0.237 274 D C 1.104 177.391 176.300 -0.022 0.000 1.296 274 D CA -0.241 53.747 54.000 -0.020 0.000 0.807 274 D CB 0.087 40.880 40.800 -0.011 0.000 1.084 274 D HN 0.660 nan 8.370 nan 0.000 0.510 275 G N -0.108 108.678 108.800 -0.025 0.000 2.225 275 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 275 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 275 G C 0.297 175.180 174.900 -0.029 0.000 0.988 275 G CA 0.472 45.558 45.100 -0.023 0.000 0.625 275 G HN 0.454 nan 8.290 nan 0.000 0.527 276 T N 1.696 116.230 114.554 -0.034 0.000 2.770 276 T HA 0.690 5.039 4.350 -0.001 0.000 0.297 276 T C 0.442 175.092 174.700 -0.082 0.000 0.997 276 T CA 0.449 62.521 62.100 -0.046 0.000 0.949 276 T CB 1.521 70.369 68.868 -0.033 0.000 0.941 276 T HN 1.266 nan 8.240 nan 0.000 0.457 277 A N 2.226 124.942 122.820 -0.173 0.000 2.450 277 A HA 0.596 4.916 4.320 -0.001 0.000 0.255 277 A C 1.450 178.840 177.584 -0.324 0.000 1.096 277 A CA 0.374 52.167 52.037 -0.407 0.000 0.778 277 A CB -0.476 17.900 19.000 -1.041 0.000 1.031 277 A HN 1.483 nan 8.150 nan 0.000 0.494 278 G N 0.119 108.782 108.800 -0.227 0.000 2.184 278 G HA2 0.358 4.318 3.960 -0.001 0.000 0.206 278 G HA3 0.358 4.318 3.960 -0.001 0.000 0.206 278 G C 0.136 175.042 174.900 0.010 0.000 0.995 278 G CA 0.240 45.309 45.100 -0.051 0.000 0.651 278 G HN 2.429 nan 8.290 nan 0.000 0.511 279 A N -0.714 122.115 122.820 0.016 0.000 2.589 279 A HA 0.964 5.283 4.320 -0.001 0.000 0.296 279 A C -0.807 176.803 177.584 0.043 0.000 1.062 279 A CA -0.121 51.898 52.037 -0.030 0.000 0.686 279 A CB 1.284 20.241 19.000 -0.072 0.000 1.282 279 A HN 1.783 nan 8.150 nan 0.000 0.404 280 F N -0.661 119.263 119.950 -0.043 0.000 2.650 280 F HA 0.953 5.479 4.527 -0.001 0.000 0.320 280 F C -0.417 175.331 175.800 -0.086 0.000 1.091 280 F CA -0.767 57.197 58.000 -0.060 0.000 0.962 280 F CB 1.517 40.488 39.000 -0.049 0.000 1.363 280 F HN 0.457 nan 8.300 nan 0.000 0.482 281 T N 1.330 115.952 114.554 0.113 0.000 2.903 281 T HA 0.537 4.886 4.350 -0.001 0.000 0.299 281 T C -1.592 173.199 174.700 0.152 0.000 1.093 281 T CA -0.893 61.198 62.100 -0.015 0.000 1.002 281 T CB 1.872 70.692 68.868 -0.080 0.000 1.127 281 T HN 0.698 nan 8.240 nan 0.000 0.488 282 K N 1.418 121.843 120.400 0.042 0.000 2.571 282 K HA 0.397 4.717 4.320 -0.001 0.000 0.252 282 K C -1.136 175.420 176.600 -0.073 0.000 0.956 282 K CA -0.469 55.836 56.287 0.028 0.000 0.822 282 K CB 2.002 34.564 32.500 0.103 0.000 1.286 282 K HN 0.627 nan 8.250 nan 0.000 0.439 283 S N 3.531 119.195 115.700 -0.059 0.000 2.545 283 S HA 0.482 4.952 4.470 -0.001 0.000 0.275 283 S C -0.073 174.481 174.600 -0.076 0.000 1.299 283 S CA -0.247 57.901 58.200 -0.088 0.000 1.048 283 S CB 0.291 63.449 63.200 -0.069 0.000 0.938 283 S HN 0.369 nan 8.310 nan 0.000 0.496 284 I N 2.412 122.913 120.570 -0.116 0.000 2.571 284 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 284 I C -0.525 175.521 176.117 -0.119 0.000 1.115 284 I CA -0.449 60.794 61.300 -0.095 0.000 1.045 284 I CB 2.449 40.380 38.000 -0.116 0.000 1.238 284 I HN 0.414 nan 8.210 nan 0.000 0.424 285 T N 6.567 121.076 114.554 -0.076 0.000 2.767 285 T HA 0.508 4.857 4.350 -0.001 0.000 0.284 285 T C 0.003 174.666 174.700 -0.062 0.000 0.973 285 T CA -0.520 61.535 62.100 -0.075 0.000 0.996 285 T CB 0.881 69.721 68.868 -0.047 0.000 0.927 285 T HN 0.268 nan 8.240 nan 0.000 0.456 286 L N 6.264 127.441 121.223 -0.076 0.000 2.410 286 L HA 0.213 4.552 4.340 -0.001 0.000 0.273 286 L C -0.900 175.958 176.870 -0.020 0.000 1.144 286 L CA -1.618 53.185 54.840 -0.062 0.000 0.863 286 L CB 0.806 42.818 42.059 -0.079 0.000 1.140 286 L HN 0.459 nan 8.230 nan 0.000 0.463 287 P HA -0.007 nan 4.420 nan 0.000 0.227 287 P C -0.093 177.094 177.300 -0.189 0.000 1.161 287 P CA 1.005 64.051 63.100 -0.090 0.000 0.788 287 P CB 0.607 32.248 31.700 -0.098 0.000 0.822 288 K N -0.835 119.418 120.400 -0.245 0.000 2.477 288 K HA 0.391 4.710 4.320 -0.001 0.000 0.255 288 K C -0.352 176.218 176.600 -0.049 0.000 0.952 288 K CA -0.513 55.539 56.287 -0.391 0.000 0.826 288 K CB 1.407 33.114 32.500 -1.321 0.000 1.331 288 K HN -0.278 nan 8.250 nan 0.000 0.437 289 T N 0.856 115.433 114.554 0.039 0.000 2.884 289 T HA 0.515 4.864 4.350 -0.001 0.000 0.298 289 T C 0.575 175.470 174.700 0.325 0.000 0.998 289 T CA 0.976 63.194 62.100 0.197 0.000 1.124 289 T CB 0.801 69.763 68.868 0.156 0.000 0.931 289 T HN 0.810 nan 8.240 nan 0.000 0.531 290 G N 1.943 110.988 108.800 0.408 0.000 2.233 290 G HA2 0.016 3.975 3.960 -0.001 0.000 0.162 290 G HA3 0.016 3.975 3.960 -0.001 0.000 0.162 290 G C -1.816 173.357 174.900 0.454 0.000 1.327 290 G CA -0.841 44.504 45.100 0.408 0.000 1.187 290 G HN 0.663 nan 8.290 nan 0.000 0.479 291 Y N 1.079 121.466 120.300 0.146 0.000 2.335 291 Y HA 0.802 5.351 4.550 -0.001 0.000 0.338 291 Y C -1.028 174.806 175.900 -0.110 0.000 0.977 291 Y CA -1.296 56.853 58.100 0.082 0.000 1.114 291 Y CB 1.111 39.578 38.460 0.012 0.000 1.182 291 Y HN 0.533 nan 8.280 nan 0.000 0.463 292 Y N 5.748 125.737 120.300 -0.519 0.000 2.429 292 Y HA 0.612 5.162 4.550 -0.001 0.000 0.342 292 Y C -0.410 175.183 175.900 -0.512 0.000 1.004 292 Y CA -0.957 56.828 58.100 -0.525 0.000 1.075 292 Y CB 1.956 39.750 38.460 -1.110 0.000 1.214 292 Y HN 0.463 nan 8.280 nan 0.000 0.455 293 M N 4.574 124.228 119.600 0.090 0.000 2.190 293 M HA 0.377 4.856 4.480 -0.001 0.000 0.312 293 M C -1.706 174.964 176.300 0.617 0.000 0.990 293 M CA -0.844 54.687 55.300 0.386 0.000 0.927 293 M CB 2.016 34.914 32.600 0.497 0.000 1.571 293 M HN 0.420 nan 8.290 nan 0.000 0.427 294 L N 4.474 126.063 121.223 0.611 0.000 2.313 294 L HA 0.557 4.896 4.340 -0.001 0.000 0.283 294 L C -1.768 175.297 176.870 0.324 0.000 1.013 294 L CA -0.337 54.788 54.840 0.474 0.000 0.816 294 L CB 1.119 43.412 42.059 0.390 0.000 1.236 294 L HN 0.595 nan 8.230 nan 0.000 0.419 295 Y N 4.998 125.265 120.300 -0.055 0.000 2.352 295 Y HA 0.764 5.314 4.550 -0.001 0.000 0.339 295 Y C -1.368 174.492 175.900 -0.067 0.000 0.992 295 Y CA -0.747 57.031 58.100 -0.537 0.000 1.100 295 Y CB 1.663 39.644 38.460 -0.798 0.000 1.192 295 Y HN 0.404 nan 8.280 nan 0.000 0.458 296 V N 5.745 125.286 119.914 -0.622 0.000 2.709 296 V HA 0.960 5.079 4.120 -0.001 0.000 0.308 296 V C -0.599 175.187 176.094 -0.513 0.000 1.062 296 V CA -0.067 62.050 62.300 -0.304 0.000 0.901 296 V CB 1.186 32.989 31.823 -0.032 0.000 1.003 296 V HN 1.056 nan 8.190 nan 0.000 0.425 297 A N 4.036 126.734 122.820 -0.205 0.000 2.594 297 A HA 0.723 5.042 4.320 -0.001 0.000 0.307 297 A C -1.320 176.332 177.584 0.114 0.000 1.203 297 A CA -0.680 51.318 52.037 -0.066 0.000 0.644 297 A CB 1.586 20.572 19.000 -0.024 0.000 1.349 297 A HN 0.676 nan 8.150 nan 0.000 0.510 298 N N -0.315 118.499 118.700 0.190 0.000 2.269 298 N HA 0.572 5.312 4.740 -0.001 0.000 0.304 298 N C -1.683 173.961 175.510 0.222 0.000 1.072 298 N CA -0.249 52.920 53.050 0.199 0.000 0.802 298 N CB 2.002 40.621 38.487 0.220 0.000 1.348 298 N HN 0.384 nan 8.380 nan 0.000 0.484 299 V N 3.420 123.457 119.914 0.205 0.000 2.427 299 V HA 0.357 4.476 4.120 -0.001 0.000 0.286 299 V C 0.123 176.339 176.094 0.203 0.000 1.034 299 V CA -0.748 61.641 62.300 0.148 0.000 0.893 299 V CB 1.301 33.144 31.823 0.032 0.000 0.982 299 V HN 0.519 nan 8.190 nan 0.000 0.452 300 L N 4.264 125.527 121.223 0.066 0.000 2.334 300 L HA 0.538 4.877 4.340 -0.001 0.000 0.277 300 L C 0.033 176.955 176.870 0.088 0.000 1.075 300 L CA 0.313 55.203 54.840 0.083 0.000 0.804 300 L CB 1.329 43.320 42.059 -0.113 0.000 1.174 300 L HN 0.799 nan 8.230 nan 0.000 0.438 301 E N 3.993 124.339 120.200 0.245 0.000 2.191 301 E HA 0.638 4.988 4.350 -0.001 0.000 0.278 301 E C -1.450 175.246 176.600 0.160 0.000 0.972 301 E CA -0.725 55.802 56.400 0.211 0.000 0.804 301 E CB 1.438 31.398 29.700 0.432 0.000 1.110 301 E HN 0.568 nan 8.360 nan 0.000 0.394 302 V N 0.837 120.827 119.914 0.127 0.000 3.181 302 V HA 0.351 4.470 4.120 -0.001 0.000 0.308 302 V C 0.217 176.397 176.094 0.142 0.000 1.214 302 V CA -0.792 61.586 62.300 0.130 0.000 1.053 302 V CB 1.788 33.691 31.823 0.132 0.000 1.069 302 V HN 0.639 nan 8.190 nan 0.000 0.441 303 D N 0.570 121.046 120.400 0.126 0.000 2.084 303 D HA 0.094 4.734 4.640 -0.001 0.000 0.196 303 D C 0.100 176.477 176.300 0.128 0.000 0.985 303 D CA 2.344 56.410 54.000 0.111 0.000 0.826 303 D CB 0.316 41.166 40.800 0.083 0.000 0.978 303 D HN 0.851 nan 8.370 nan 0.000 0.456 304 D N -1.765 118.725 120.400 0.150 0.000 2.661 304 D HA 0.283 4.922 4.640 -0.001 0.000 0.228 304 D C -1.405 175.052 176.300 0.261 0.000 1.210 304 D CA -0.862 53.230 54.000 0.155 0.000 0.826 304 D CB 1.502 42.334 40.800 0.053 0.000 1.542 304 D HN 0.014 nan 8.370 nan 0.000 0.447 305 W N 1.275 122.574 121.300 -0.001 0.000 3.167 305 W HA 0.750 5.410 4.660 -0.001 0.000 0.324 305 W C -1.782 174.732 176.519 -0.008 0.000 1.230 305 W CA -1.021 56.315 57.345 -0.015 0.000 1.184 305 W CB 0.888 30.331 29.460 -0.028 0.000 1.414 305 W HN 0.392 nan 8.180 nan 0.000 0.551 306 S N 0.879 116.617 115.700 0.062 0.000 2.541 306 S HA 0.645 5.115 4.470 -0.001 0.000 0.271 306 S C -1.877 172.755 174.600 0.052 0.000 1.133 306 S CA -0.431 57.712 58.200 -0.094 0.000 0.876 306 S CB 1.881 65.027 63.200 -0.090 0.000 1.105 306 S HN 0.397 nan 8.310 nan 0.000 0.470 307 V N 4.928 124.866 119.914 0.041 0.000 2.347 307 V HA 0.343 4.463 4.120 -0.001 0.000 0.280 307 V C -0.011 176.130 176.094 0.078 0.000 1.021 307 V CA -0.729 61.634 62.300 0.105 0.000 0.847 307 V CB 1.172 33.138 31.823 0.238 0.000 0.990 307 V HN 0.975 nan 8.190 nan 0.000 0.444 308 D N 4.877 125.310 120.400 0.055 0.000 2.414 308 D HA 0.337 4.977 4.640 -0.001 0.000 0.251 308 D C 1.338 177.669 176.300 0.052 0.000 1.252 308 D CA 0.139 54.163 54.000 0.039 0.000 0.999 308 D CB 1.195 42.009 40.800 0.024 0.000 1.093 308 D HN 0.408 nan 8.370 nan 0.000 0.515 309 A N -0.104 122.737 122.820 0.034 0.000 1.940 309 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 309 A C 1.340 178.949 177.584 0.041 0.000 1.176 309 A CA 1.705 53.762 52.037 0.033 0.000 0.631 309 A CB -0.682 18.330 19.000 0.019 0.000 0.814 309 A HN 0.585 nan 8.150 nan 0.000 0.446 310 D N -0.774 119.649 120.400 0.037 0.000 2.352 310 D HA 0.327 4.967 4.640 -0.001 0.000 0.236 310 D C 1.246 177.578 176.300 0.054 0.000 1.148 310 D CA 0.864 54.887 54.000 0.038 0.000 0.844 310 D CB -0.487 40.328 40.800 0.025 0.000 0.933 310 D HN 0.546 nan 8.370 nan 0.000 0.507 311 G N 1.604 110.452 108.800 0.080 0.000 2.233 311 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.270 311 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.270 311 G C 0.450 175.387 174.900 0.063 0.000 1.011 311 G CA 0.437 45.607 45.100 0.116 0.000 0.762 311 G HN 0.445 nan 8.290 nan 0.000 0.511 312 K N -0.179 120.243 120.400 0.036 0.000 2.350 312 K HA 0.468 4.788 4.320 -0.001 0.000 0.279 312 K C 0.302 176.903 176.600 0.002 0.000 1.027 312 K CA -0.870 55.422 56.287 0.009 0.000 0.969 312 K CB 0.398 32.903 32.500 0.009 0.000 0.954 312 K HN 0.213 nan 8.250 nan 0.000 0.474 313 L N 4.377 125.582 121.223 -0.030 0.000 2.292 313 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 313 L C -0.760 176.115 176.870 0.007 0.000 1.065 313 L CA 0.399 55.226 54.840 -0.023 0.000 0.806 313 L CB 1.254 43.250 42.059 -0.106 0.000 1.175 313 L HN 0.817 nan 8.230 nan 0.000 0.431 314 T N 0.788 115.375 114.554 0.055 0.000 2.876 314 T HA 0.822 5.172 4.350 -0.001 0.000 0.289 314 T C -0.207 174.554 174.700 0.102 0.000 1.014 314 T CA -0.296 61.834 62.100 0.051 0.000 0.986 314 T CB 1.582 70.470 68.868 0.034 0.000 1.021 314 T HN 0.802 nan 8.240 nan 0.000 0.458 315 T N -1.359 113.239 114.554 0.074 0.000 2.906 315 T HA 0.782 5.132 4.350 -0.001 0.000 0.295 315 T C -0.681 174.063 174.700 0.074 0.000 1.075 315 T CA -0.782 61.380 62.100 0.103 0.000 1.005 315 T CB 2.072 70.975 68.868 0.058 0.000 1.136 315 T HN 0.857 nan 8.240 nan 0.000 0.498 316 T N -0.413 114.193 114.554 0.088 0.000 2.909 316 T HA 0.601 4.950 4.350 -0.001 0.000 0.299 316 T C 0.700 175.446 174.700 0.077 0.000 1.073 316 T CA 0.702 62.842 62.100 0.067 0.000 0.999 316 T CB 0.681 69.581 68.868 0.054 0.000 1.098 316 T HN 2.189 nan 8.240 nan 0.000 0.477 317 G N 3.088 111.928 108.800 0.068 0.000 2.272 317 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.280 317 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.280 317 G C -0.161 174.794 174.900 0.092 0.000 1.067 317 G CA 0.333 45.478 45.100 0.075 0.000 0.902 317 G HN 0.844 nan 8.290 nan 0.000 0.500 318 E N -0.671 119.582 120.200 0.089 0.000 2.415 318 E HA 0.282 4.631 4.350 -0.001 0.000 0.263 318 E C 0.736 177.423 176.600 0.146 0.000 0.995 318 E CA -0.227 56.239 56.400 0.109 0.000 0.915 318 E CB 0.975 30.728 29.700 0.087 0.000 0.951 318 E HN 0.161 nan 8.360 nan 0.000 0.449 319 V N 6.010 126.029 119.914 0.175 0.000 2.356 319 V HA 0.066 4.186 4.120 -0.001 0.000 0.258 319 V C -0.398 175.852 176.094 0.260 0.000 1.065 319 V CA -0.125 62.260 62.300 0.142 0.000 0.935 319 V CB -0.372 31.524 31.823 0.122 0.000 1.061 319 V HN 0.666 nan 8.190 nan 0.000 0.484 320 W N 5.557 126.814 121.300 -0.072 0.000 1.896 320 W HA 0.345 5.005 4.660 -0.001 0.000 0.302 320 W C -0.413 176.072 176.519 -0.056 0.000 1.016 320 W CA -0.415 56.896 57.345 -0.056 0.000 1.200 320 W CB 1.290 30.741 29.460 -0.015 0.000 1.226 320 W HN 0.582 nan 8.180 nan 0.000 0.308 321 E N 3.028 123.043 120.200 -0.309 0.000 2.427 321 E HA 0.221 4.570 4.350 -0.001 0.000 0.259 321 E C -0.135 176.241 176.600 -0.374 0.000 1.267 321 E CA -0.242 56.005 56.400 -0.256 0.000 1.425 321 E CB 1.497 31.069 29.700 -0.214 0.000 1.482 321 E HN -0.074 nan 8.360 nan 0.000 0.460 322 V N 3.180 122.794 119.914 -0.500 0.000 2.483 322 V HA 0.305 4.424 4.120 -0.001 0.000 0.295 322 V C -1.664 174.306 176.094 -0.208 0.000 1.035 322 V CA -1.731 60.250 62.300 -0.532 0.000 0.896 322 V CB 1.678 32.785 31.823 -1.193 0.000 0.986 322 V HN 0.408 nan 8.190 nan 0.000 0.447 323 P HA 0.301 nan 4.420 nan 0.000 0.277 323 P C 0.661 177.971 177.300 0.017 0.000 1.271 323 P CA -0.238 62.837 63.100 -0.042 0.000 0.795 323 P CB 0.979 32.657 31.700 -0.036 0.000 1.101 324 A N 1.741 124.576 122.820 0.025 0.000 1.915 324 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 324 A C 1.912 179.552 177.584 0.093 0.000 1.198 324 A CA 2.711 54.779 52.037 0.052 0.000 0.647 324 A CB -1.375 17.645 19.000 0.033 0.000 0.825 324 A HN 0.747 nan 8.150 nan 0.000 0.456 325 K N -1.139 119.322 120.400 0.102 0.000 2.442 325 K HA 0.288 4.608 4.320 -0.001 0.000 0.198 325 K C 0.965 177.809 176.600 0.407 0.000 1.042 325 K CA 0.794 57.206 56.287 0.207 0.000 0.958 325 K CB -0.579 31.977 32.500 0.092 0.000 0.766 325 K HN 1.178 nan 8.250 nan 0.000 0.474 326 G N 0.411 109.379 108.800 0.280 0.000 2.466 326 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.316 326 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.316 326 G C -1.125 173.887 174.900 0.187 0.000 1.270 326 G CA -0.502 44.731 45.100 0.223 0.000 0.982 326 G HN 0.249 nan 8.290 nan 0.000 0.506 327 C N 1.292 120.616 119.300 0.039 0.000 2.192 327 C HA 0.670 5.129 4.460 -0.001 0.000 0.337 327 C C -0.108 174.838 174.990 -0.074 0.000 1.103 327 C CA -0.824 58.170 59.018 -0.040 0.000 1.581 327 C CB -1.995 25.726 27.740 -0.032 0.000 2.070 327 C HN 0.449 nan 8.230 nan 0.000 0.485 328 W N 5.502 126.783 121.300 -0.032 0.000 2.390 328 W HA 0.581 5.240 4.660 -0.001 0.000 0.312 328 W C 0.165 176.685 176.519 0.000 0.000 1.123 328 W CA -0.353 56.992 57.345 -0.000 0.000 1.202 328 W CB 1.096 30.553 29.460 -0.006 0.000 1.251 328 W HN 0.632 nan 8.180 nan 0.000 0.511 329 V N 0.582 120.596 119.914 0.168 0.000 3.126 329 V HA 0.603 4.723 4.120 -0.001 0.000 0.314 329 V C -0.796 175.378 176.094 0.134 0.000 1.138 329 V CA -1.244 61.123 62.300 0.112 0.000 1.034 329 V CB 2.073 33.930 31.823 0.056 0.000 1.075 329 V HN 0.594 nan 8.190 nan 0.000 0.442 330 N N 0.928 119.675 118.700 0.078 0.000 2.399 330 N HA 0.512 5.251 4.740 -0.001 0.000 0.284 330 N C -1.469 174.073 175.510 0.052 0.000 1.025 330 N CA -0.470 52.633 53.050 0.089 0.000 0.885 330 N CB 1.858 40.375 38.487 0.050 0.000 1.339 330 N HN 0.817 nan 8.380 nan 0.000 0.487 331 I N 2.167 122.822 120.570 0.142 0.000 2.359 331 I HA 0.260 4.429 4.170 -0.001 0.000 0.294 331 I C 0.101 176.342 176.117 0.207 0.000 0.987 331 I CA -0.300 61.069 61.300 0.116 0.000 1.225 331 I CB 1.787 39.947 38.000 0.266 0.000 1.366 331 I HN 0.304 nan 8.210 nan 0.000 0.466 332 T N 6.863 121.424 114.554 0.013 0.000 2.861 332 T HA 0.605 4.955 4.350 -0.001 0.000 0.287 332 T C -0.338 174.290 174.700 -0.119 0.000 1.003 332 T CA -0.405 61.736 62.100 0.068 0.000 0.977 332 T CB 1.615 70.462 68.868 -0.034 0.000 0.996 332 T HN 0.269 nan 8.240 nan 0.000 0.448 333 I N 3.146 123.685 120.570 -0.052 0.000 2.389 333 I HA 0.457 4.626 4.170 -0.001 0.000 0.288 333 I C 0.295 176.352 176.117 -0.099 0.000 0.999 333 I CA -0.632 60.523 61.300 -0.242 0.000 1.129 333 I CB 1.653 39.351 38.000 -0.503 0.000 1.288 333 I HN 0.643 nan 8.210 nan 0.000 0.444 334 S N 6.177 121.765 115.700 -0.187 0.000 2.568 334 S HA 0.625 5.095 4.470 -0.001 0.000 0.302 334 S C -0.778 173.696 174.600 -0.209 0.000 1.082 334 S CA -0.804 57.319 58.200 -0.127 0.000 1.009 334 S CB 2.351 65.485 63.200 -0.110 0.000 1.069 334 S HN 0.638 nan 8.310 nan 0.000 0.500 335 K N 2.376 122.706 120.400 -0.117 0.000 2.463 335 K HA 0.533 4.852 4.320 -0.001 0.000 0.255 335 K C -2.352 174.206 176.600 -0.070 0.000 0.942 335 K CA -1.824 54.376 56.287 -0.145 0.000 0.814 335 K CB 1.101 33.543 32.500 -0.097 0.000 1.122 335 K HN 0.668 nan 8.250 nan 0.000 0.425 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 336 P CB 0.000 31.648 31.700 -0.086 0.000 0.726