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 1afv_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGSV LVRPGASVKL ScKASGYTFT SSWIHWAKQR PGQGLEWIGE DATA SEQUENCE IHPNSGNTNY NEKFKGKATL TVDTSSSTAY VDLSSLTSED SAVYYcARWR DATA SEQUENCE YGSPYYFDYW GQGTTLTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 2 V N 0.162 120.054 119.914 -0.036 0.000 2.585 2 V HA 0.522 4.643 4.120 0.000 0.000 0.296 2 V C -0.358 175.503 176.094 -0.388 0.000 1.035 2 V CA 0.331 62.570 62.300 -0.102 0.000 1.084 2 V CB 0.837 32.606 31.823 -0.090 0.000 0.953 2 V HN 0.396 nan 8.190 nan 0.000 0.483 3 Q N 5.284 124.946 119.800 -0.229 0.000 2.333 3 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 3 Q C -1.013 174.888 176.000 -0.164 0.000 1.007 3 Q CA -0.470 55.198 55.803 -0.225 0.000 0.810 3 Q CB 2.421 31.118 28.738 -0.069 0.000 1.264 3 Q HN 0.841 nan 8.270 nan 0.000 0.452 4 L N 3.346 124.485 121.223 -0.140 0.000 2.321 4 L HA 0.343 4.683 4.340 0.000 0.000 0.272 4 L C -0.350 176.554 176.870 0.056 0.000 1.050 4 L CA -0.311 54.530 54.840 0.002 0.000 0.893 4 L CB 0.718 42.827 42.059 0.083 0.000 1.272 4 L HN 0.485 nan 8.230 nan 0.000 0.435 5 Q N 4.276 124.087 119.800 0.017 0.000 2.278 5 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 5 Q C -0.735 175.278 176.000 0.023 0.000 0.928 5 Q CA -0.437 55.384 55.803 0.029 0.000 0.932 5 Q CB 2.276 31.020 28.738 0.010 0.000 1.221 5 Q HN 0.549 nan 8.270 nan 0.000 0.434 6 Q N 1.111 120.937 119.800 0.045 0.000 2.379 6 Q HA 0.596 4.936 4.340 0.000 0.000 0.278 6 Q C -2.795 173.244 176.000 0.065 0.000 1.068 6 Q CA -2.435 53.404 55.803 0.061 0.000 0.816 6 Q CB 1.083 29.867 28.738 0.076 0.000 1.387 6 Q HN 0.247 nan 8.270 nan 0.000 0.413 7 P HA -0.143 nan 4.420 nan 0.000 0.263 7 P C 0.687 178.018 177.300 0.051 0.000 1.162 7 P CA 1.043 64.179 63.100 0.059 0.000 0.758 7 P CB 0.468 32.210 31.700 0.069 0.000 0.773 8 G N 2.114 110.936 108.800 0.036 0.000 2.484 8 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 8 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 8 G C 0.146 175.062 174.900 0.027 0.000 1.219 8 G CA 1.032 46.148 45.100 0.027 0.000 0.791 8 G HN 0.689 nan 8.290 nan 0.000 0.550 9 S N -2.425 113.291 115.700 0.026 0.000 2.607 9 S HA 0.712 5.182 4.470 0.000 0.000 0.273 9 S C -1.429 173.187 174.600 0.027 0.000 1.148 9 S CA -0.811 57.406 58.200 0.027 0.000 0.833 9 S CB 2.632 65.838 63.200 0.012 0.000 1.130 9 S HN 0.486 nan 8.310 nan 0.000 0.470 10 V N 1.187 121.120 119.914 0.031 0.000 2.932 10 V HA 0.673 4.793 4.120 0.000 0.000 0.307 10 V C -1.619 174.491 176.094 0.027 0.000 1.147 10 V CA -0.644 61.672 62.300 0.026 0.000 0.951 10 V CB 1.758 33.596 31.823 0.026 0.000 1.031 10 V HN 0.949 nan 8.190 nan 0.000 0.426 11 L N 6.374 127.612 121.223 0.025 0.000 2.343 11 L HA 0.910 5.250 4.340 0.000 0.000 0.278 11 L C -0.592 176.311 176.870 0.055 0.000 0.996 11 L CA -0.243 54.621 54.840 0.040 0.000 0.831 11 L CB 1.637 43.712 42.059 0.027 0.000 1.232 11 L HN 0.642 nan 8.230 nan 0.000 0.413 12 V N 2.511 122.465 119.914 0.067 0.000 3.040 12 V HA 0.825 4.945 4.120 0.000 0.000 0.312 12 V C -0.411 175.729 176.094 0.076 0.000 1.115 12 V CA -0.968 61.367 62.300 0.057 0.000 0.998 12 V CB 1.801 33.644 31.823 0.033 0.000 1.042 12 V HN 1.008 nan 8.190 nan 0.000 0.433 13 R N 3.707 124.243 120.500 0.061 0.000 2.528 13 R HA 0.709 5.049 4.340 0.000 0.000 0.271 13 R C -2.565 173.763 176.300 0.046 0.000 1.056 13 R CA -1.504 54.632 56.100 0.060 0.000 1.117 13 R CB 0.659 30.987 30.300 0.047 0.000 1.085 13 R HN 0.660 nan 8.270 nan 0.000 0.530 14 P HA 0.054 nan 4.420 nan 0.000 0.269 14 P C 0.152 177.466 177.300 0.024 0.000 1.217 14 P CA 0.885 64.006 63.100 0.036 0.000 0.783 14 P CB 0.508 32.228 31.700 0.032 0.000 0.898 15 G N -0.133 108.680 108.800 0.022 0.000 2.184 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 15 G C 0.490 175.395 174.900 0.008 0.000 0.975 15 G CA 0.447 45.555 45.100 0.013 0.000 0.642 15 G HN 0.900 nan 8.290 nan 0.000 0.536 16 A N -0.804 122.022 122.820 0.010 0.000 2.829 16 A HA 0.946 5.266 4.320 0.000 0.000 0.248 16 A C 0.679 178.259 177.584 -0.007 0.000 1.654 16 A CA 0.837 52.875 52.037 0.002 0.000 0.860 16 A CB 0.771 19.774 19.000 0.006 0.000 1.696 16 A HN 1.287 nan 8.150 nan 0.000 0.576 17 S N -2.995 112.695 115.700 -0.018 0.000 2.596 17 S HA 0.618 5.089 4.470 0.000 0.000 0.270 17 S C -1.465 173.106 174.600 -0.048 0.000 1.155 17 S CA -0.254 57.924 58.200 -0.036 0.000 0.827 17 S CB 1.579 64.753 63.200 -0.043 0.000 1.130 17 S HN 1.582 nan 8.310 nan 0.000 0.467 18 V N 1.351 121.219 119.914 -0.076 0.000 2.969 18 V HA 0.663 4.783 4.120 0.000 0.000 0.304 18 V C -1.808 174.216 176.094 -0.116 0.000 1.192 18 V CA -0.654 61.597 62.300 -0.083 0.000 0.962 18 V CB 2.103 33.880 31.823 -0.077 0.000 1.045 18 V HN 0.841 nan 8.190 nan 0.000 0.428 19 K N 5.985 126.330 120.400 -0.091 0.000 2.404 19 K HA 0.614 4.934 4.320 0.000 0.000 0.257 19 K C -1.024 175.576 176.600 -0.000 0.000 1.026 19 K CA -0.544 55.690 56.287 -0.088 0.000 0.951 19 K CB 0.911 33.333 32.500 -0.130 0.000 1.203 19 K HN 0.712 nan 8.250 nan 0.000 0.446 20 L N 2.668 123.851 121.223 -0.065 0.000 2.395 20 L HA 0.270 4.610 4.340 0.000 0.000 0.269 20 L C 0.663 177.667 176.870 0.223 0.000 1.133 20 L CA -0.280 54.579 54.840 0.031 0.000 0.812 20 L CB 1.390 43.398 42.059 -0.083 0.000 1.125 20 L HN 0.707 nan 8.230 nan 0.000 0.452 21 S N 0.410 116.279 115.700 0.283 0.000 2.766 21 S HA 0.636 5.106 4.470 0.000 0.000 0.307 21 S C -0.545 174.204 174.600 0.249 0.000 1.121 21 S CA -0.735 57.562 58.200 0.162 0.000 0.980 21 S CB 1.977 65.221 63.200 0.074 0.000 1.159 21 S HN 0.770 nan 8.310 nan 0.000 0.546 22 c N 1.685 120.305 118.600 0.033 0.000 2.944 22 c HA 0.478 5.048 4.570 0.000 0.000 0.348 22 c C -0.864 173.175 174.090 -0.085 0.000 0.862 22 c CA -0.550 55.784 56.329 0.008 0.000 1.131 22 c CB -0.852 41.658 42.510 0.001 0.000 1.552 22 c HN 1.067 nan 8.230 nan 0.000 0.630 23 K N 3.245 123.576 120.400 -0.115 0.000 2.237 23 K HA 0.602 4.922 4.320 0.000 0.000 0.283 23 K C 0.482 176.986 176.600 -0.160 0.000 1.080 23 K CA 0.502 56.679 56.287 -0.184 0.000 0.965 23 K CB 0.228 32.647 32.500 -0.135 0.000 1.098 23 K HN 0.804 nan 8.250 nan 0.000 0.434 24 A N 3.652 126.339 122.820 -0.221 0.000 2.407 24 A HA 0.539 4.859 4.320 0.000 0.000 0.248 24 A C -0.528 176.928 177.584 -0.213 0.000 1.082 24 A CA -0.208 51.761 52.037 -0.114 0.000 0.785 24 A CB 0.288 19.343 19.000 0.093 0.000 1.020 24 A HN 0.837 nan 8.150 nan 0.000 0.489 25 S N -0.655 114.964 115.700 -0.134 0.000 2.638 25 S HA 0.804 5.274 4.470 0.000 0.000 0.274 25 S C 0.722 175.277 174.600 -0.075 0.000 1.157 25 S CA -0.048 58.068 58.200 -0.140 0.000 0.826 25 S CB 1.387 64.528 63.200 -0.098 0.000 1.139 25 S HN 2.438 nan 8.310 nan 0.000 0.474 26 G N 0.591 109.351 108.800 -0.066 0.000 3.206 26 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 26 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 26 G C -0.140 174.784 174.900 0.041 0.000 1.350 26 G CA 0.646 45.746 45.100 0.000 0.000 0.836 26 G HN 1.521 nan 8.290 nan 0.000 0.548 27 Y N 1.495 121.760 120.300 -0.057 0.000 2.534 27 Y HA 0.704 5.254 4.550 0.000 0.000 0.329 27 Y C 0.676 176.568 175.900 -0.013 0.000 1.154 27 Y CA -0.426 57.643 58.100 -0.051 0.000 1.192 27 Y CB 0.762 39.185 38.460 -0.060 0.000 1.275 27 Y HN 0.574 nan 8.280 nan 0.000 0.491 28 T N 1.015 115.522 114.554 -0.078 0.000 2.840 28 T HA 0.024 4.374 4.350 0.000 0.000 0.276 28 T C 0.715 175.311 174.700 -0.174 0.000 0.912 28 T CA -0.342 61.682 62.100 -0.127 0.000 1.116 28 T CB -0.777 68.071 68.868 -0.032 0.000 0.895 28 T HN 0.718 nan 8.240 nan 0.000 0.570 29 F N 4.205 123.810 119.950 -0.575 0.000 2.101 29 F HA -0.274 4.253 4.527 0.000 0.000 0.298 29 F C 2.437 178.170 175.800 -0.112 0.000 1.076 29 F CA 2.634 60.354 58.000 -0.466 0.000 1.248 29 F CB -0.887 37.914 39.000 -0.331 0.000 0.999 29 F HN 0.725 nan 8.300 nan 0.000 0.488 30 T N -2.717 111.787 114.554 -0.082 0.000 3.160 30 T HA -0.008 4.342 4.350 0.000 0.000 0.257 30 T C 1.914 176.562 174.700 -0.086 0.000 1.147 30 T CA 0.677 62.697 62.100 -0.134 0.000 1.064 30 T CB -0.777 68.089 68.868 -0.004 0.000 0.949 30 T HN 0.408 nan 8.240 nan 0.000 0.526 31 S N 0.591 116.282 115.700 -0.015 0.000 2.425 31 S HA 0.190 4.660 4.470 0.000 0.000 0.225 31 S C 0.887 175.514 174.600 0.046 0.000 1.024 31 S CA -0.395 57.847 58.200 0.069 0.000 0.951 31 S CB -0.045 63.215 63.200 0.100 0.000 0.796 31 S HN 0.407 nan 8.310 nan 0.000 0.498 32 S N 0.136 115.819 115.700 -0.029 0.000 2.599 32 S HA 0.554 5.024 4.470 0.000 0.000 0.294 32 S C -1.417 173.080 174.600 -0.171 0.000 1.094 32 S CA -0.895 57.312 58.200 0.012 0.000 0.931 32 S CB 0.609 63.867 63.200 0.097 0.000 1.093 32 S HN 0.495 nan 8.310 nan 0.000 0.488 33 W N 2.119 123.374 121.300 -0.075 0.000 2.304 33 W HA 0.396 5.056 4.660 0.000 0.000 0.313 33 W C -0.204 176.339 176.519 0.040 0.000 1.323 33 W CA -0.461 56.827 57.345 -0.095 0.000 1.223 33 W CB 0.285 29.735 29.460 -0.017 0.000 1.237 33 W HN 0.292 nan 8.180 nan 0.000 0.535 34 I N 4.311 124.978 120.570 0.162 0.000 2.428 34 I HA 0.141 4.311 4.170 0.000 0.000 0.289 34 I C 0.080 176.260 176.117 0.105 0.000 1.019 34 I CA -0.932 60.460 61.300 0.153 0.000 1.351 34 I CB 0.329 38.392 38.000 0.106 0.000 1.412 34 I HN 0.415 nan 8.210 nan 0.000 0.513 35 H N 4.140 123.256 119.070 0.077 0.000 2.621 35 H HA 0.498 5.054 4.556 0.000 0.000 0.360 35 H C -1.303 173.923 175.328 -0.169 0.000 1.163 35 H CA -0.223 55.871 56.048 0.076 0.000 1.194 35 H CB 1.519 31.510 29.762 0.382 0.000 1.649 35 H HN 0.461 nan 8.280 nan 0.000 0.532 36 W N 0.995 122.244 121.300 -0.084 0.000 2.739 36 W HA 0.702 5.362 4.660 0.000 0.000 0.331 36 W C -0.870 175.604 176.519 -0.075 0.000 1.049 36 W CA -0.563 56.747 57.345 -0.059 0.000 1.234 36 W CB 1.585 30.991 29.460 -0.089 0.000 1.404 36 W HN 0.676 nan 8.180 nan 0.000 0.477 37 A N 3.456 126.443 122.820 0.277 0.000 2.414 37 A HA 0.757 5.077 4.320 0.000 0.000 0.306 37 A C -1.363 176.387 177.584 0.276 0.000 1.054 37 A CA -0.962 51.239 52.037 0.274 0.000 0.724 37 A CB 1.701 20.910 19.000 0.348 0.000 1.267 37 A HN 0.545 nan 8.150 nan 0.000 0.418 38 K N 1.686 122.152 120.400 0.111 0.000 2.221 38 K HA 0.594 4.914 4.320 0.000 0.000 0.258 38 K C -0.966 175.660 176.600 0.043 0.000 0.944 38 K CA -0.332 55.873 56.287 -0.137 0.000 0.823 38 K CB 1.348 33.691 32.500 -0.262 0.000 1.113 38 K HN 0.777 nan 8.250 nan 0.000 0.431 39 Q N 3.913 123.710 119.800 -0.004 0.000 2.269 39 Q HA 0.194 4.534 4.340 0.000 0.000 0.263 39 Q C -1.418 174.600 176.000 0.029 0.000 0.983 39 Q CA -0.920 54.937 55.803 0.089 0.000 0.777 39 Q CB 1.423 30.289 28.738 0.213 0.000 1.273 39 Q HN 0.529 nan 8.270 nan 0.000 0.440 40 R N 5.290 125.817 120.500 0.045 0.000 2.308 40 R HA 0.362 4.702 4.340 0.000 0.000 0.305 40 R C -2.411 173.920 176.300 0.053 0.000 1.053 40 R CA -1.526 54.600 56.100 0.044 0.000 0.957 40 R CB 0.744 31.079 30.300 0.060 0.000 1.022 40 R HN 0.496 nan 8.270 nan 0.000 0.461 41 P HA -0.039 nan 4.420 nan 0.000 0.258 41 P C -0.090 177.240 177.300 0.050 0.000 1.172 41 P CA 0.791 63.921 63.100 0.050 0.000 0.762 41 P CB 0.146 31.877 31.700 0.051 0.000 0.764 42 G N 1.770 110.597 108.800 0.045 0.000 2.470 42 G HA2 -0.161 3.799 3.960 0.000 0.000 0.286 42 G HA3 -0.161 3.799 3.960 0.000 0.000 0.286 42 G C -0.433 174.493 174.900 0.042 0.000 1.115 42 G CA -0.037 45.087 45.100 0.040 0.000 1.122 42 G HN 0.746 nan 8.290 nan 0.000 0.522 43 Q N -1.876 117.949 119.800 0.042 0.000 2.910 43 Q HA 0.543 4.883 4.340 0.000 0.000 0.288 43 Q C 0.680 176.709 176.000 0.049 0.000 0.907 43 Q CA -0.187 55.645 55.803 0.048 0.000 0.796 43 Q CB 0.371 29.144 28.738 0.059 0.000 1.585 43 Q HN 1.093 nan 8.270 nan 0.000 0.435 44 G N 0.229 109.062 108.800 0.055 0.000 2.489 44 G HA2 0.553 4.513 3.960 0.000 0.000 0.271 44 G HA3 0.553 4.513 3.960 0.000 0.000 0.271 44 G C -0.892 174.059 174.900 0.085 0.000 1.427 44 G CA -0.535 44.598 45.100 0.054 0.000 1.057 44 G HN 0.423 nan 8.290 nan 0.000 0.532 45 L N 0.485 121.767 121.223 0.099 0.000 2.282 45 L HA 0.357 4.697 4.340 0.000 0.000 0.288 45 L C 0.194 177.205 176.870 0.235 0.000 1.033 45 L CA -0.340 54.594 54.840 0.157 0.000 0.807 45 L CB 1.583 43.723 42.059 0.134 0.000 1.209 45 L HN 0.476 nan 8.230 nan 0.000 0.423 46 E N 1.645 122.019 120.200 0.290 0.000 2.248 46 E HA 0.139 4.490 4.350 0.000 0.000 0.272 46 E C -1.448 175.444 176.600 0.488 0.000 1.008 46 E CA -0.664 55.983 56.400 0.411 0.000 0.856 46 E CB 2.007 32.031 29.700 0.541 0.000 1.120 46 E HN 0.397 nan 8.360 nan 0.000 0.397 47 W N 3.513 125.017 121.300 0.339 0.000 2.335 47 W HA 0.291 4.951 4.660 0.000 0.000 0.307 47 W C 0.183 176.870 176.519 0.281 0.000 1.117 47 W CA -0.313 57.206 57.345 0.289 0.000 1.228 47 W CB 0.401 30.028 29.460 0.278 0.000 1.240 47 W HN 0.565 nan 8.180 nan 0.000 0.468 48 I N 4.309 124.739 120.570 -0.233 0.000 2.494 48 I HA 0.289 4.459 4.170 0.000 0.000 0.250 48 I C 1.399 177.238 176.117 -0.463 0.000 1.112 48 I CA 1.091 62.096 61.300 -0.492 0.000 1.438 48 I CB -0.309 37.363 38.000 -0.545 0.000 1.111 48 I HN 0.572 nan 8.210 nan 0.000 0.431 49 G N 0.873 109.024 108.800 -1.081 0.000 2.343 49 G HA2 0.243 4.203 3.960 0.000 0.000 0.289 49 G HA3 0.243 4.203 3.960 0.000 0.000 0.289 49 G C -1.775 172.463 174.900 -1.103 0.000 1.295 49 G CA -0.603 43.649 45.100 -1.413 0.000 0.869 49 G HN 0.257 nan 8.290 nan 0.000 0.522 50 E N -1.466 118.286 120.200 -0.747 0.000 2.413 50 E HA 0.786 5.136 4.350 0.000 0.000 0.277 50 E C -1.435 175.114 176.600 -0.084 0.000 0.958 50 E CA -1.088 55.053 56.400 -0.432 0.000 0.779 50 E CB 2.944 32.210 29.700 -0.724 0.000 1.278 50 E HN 1.012 nan 8.360 nan 0.000 0.456 51 I N 0.804 121.475 120.570 0.169 0.000 2.752 51 I HA 0.298 4.469 4.170 0.000 0.000 0.295 51 I C -1.803 174.308 176.117 -0.010 0.000 1.219 51 I CA -0.794 60.598 61.300 0.153 0.000 1.030 51 I CB 2.262 40.275 38.000 0.022 0.000 1.259 51 I HN 0.727 nan 8.210 nan 0.000 0.423 52 H N 8.220 126.932 119.070 -0.596 0.000 2.581 52 H HA 0.430 4.986 4.556 0.000 0.000 0.308 52 H C -2.334 172.681 175.328 -0.522 0.000 1.040 52 H CA -2.117 53.364 56.048 -0.945 0.000 1.231 52 H CB 1.951 30.604 29.762 -1.849 0.000 1.396 52 H HN 0.377 nan 8.280 nan 0.000 0.467 53 P HA -0.196 nan 4.420 nan 0.000 0.218 53 P C 0.957 178.231 177.300 -0.044 0.000 1.154 53 P CA 1.579 64.530 63.100 -0.247 0.000 0.872 53 P CB 0.350 31.656 31.700 -0.656 0.000 0.790 54 N N -1.860 116.889 118.700 0.081 0.000 2.370 54 N HA -0.019 4.721 4.740 0.000 0.000 0.198 54 N C 0.622 176.090 175.510 -0.070 0.000 1.156 54 N CA 0.692 53.758 53.050 0.025 0.000 0.839 54 N CB -0.082 38.434 38.487 0.048 0.000 0.989 54 N HN 0.038 nan 8.380 nan 0.000 0.468 55 S N -3.964 111.671 115.700 -0.109 0.000 2.560 55 S HA 0.276 4.746 4.470 0.000 0.000 0.281 55 S C 1.410 175.946 174.600 -0.107 0.000 1.075 55 S CA 0.195 58.298 58.200 -0.162 0.000 1.295 55 S CB -0.067 62.945 63.200 -0.313 0.000 1.156 55 S HN 0.234 nan 8.310 nan 0.000 0.627 56 G N 2.105 110.850 108.800 -0.092 0.000 2.184 56 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 56 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 56 G C -0.125 174.757 174.900 -0.030 0.000 0.975 56 G CA 0.278 45.355 45.100 -0.039 0.000 0.642 56 G HN 0.708 nan 8.290 nan 0.000 0.536 57 N N 1.156 119.809 118.700 -0.079 0.000 2.441 57 N HA 0.471 5.211 4.740 0.000 0.000 0.251 57 N C 0.531 176.124 175.510 0.138 0.000 1.242 57 N CA 1.179 54.250 53.050 0.034 0.000 0.898 57 N CB 0.635 39.166 38.487 0.072 0.000 1.100 57 N HN 0.594 nan 8.380 nan 0.000 0.443 58 T N -1.723 112.941 114.554 0.183 0.000 2.841 58 T HA 0.521 4.871 4.350 0.000 0.000 0.296 58 T C -1.205 173.526 174.700 0.051 0.000 1.166 58 T CA -1.116 61.023 62.100 0.065 0.000 1.007 58 T CB 1.517 70.242 68.868 -0.238 0.000 1.253 58 T HN 0.339 nan 8.240 nan 0.000 0.511 59 N N 0.830 119.445 118.700 -0.142 0.000 2.599 59 N HA 0.324 5.064 4.740 0.000 0.000 0.283 59 N C -1.876 173.565 175.510 -0.114 0.000 1.160 59 N CA -0.373 52.688 53.050 0.019 0.000 0.869 59 N CB 1.393 39.941 38.487 0.101 0.000 1.448 59 N HN 0.608 nan 8.380 nan 0.000 0.535 60 Y N 0.246 120.586 120.300 0.066 0.000 2.488 60 Y HA 0.347 4.897 4.550 0.000 0.000 0.325 60 Y C 1.034 177.054 175.900 0.200 0.000 1.204 60 Y CA -0.918 57.192 58.100 0.016 0.000 1.229 60 Y CB 0.928 39.415 38.460 0.044 0.000 1.274 60 Y HN 0.374 nan 8.280 nan 0.000 0.493 61 N N 1.472 120.437 118.700 0.441 0.000 2.488 61 N HA -0.002 4.739 4.740 0.000 0.000 0.274 61 N C 0.831 176.555 175.510 0.356 0.000 1.111 61 N CA 0.156 53.513 53.050 0.512 0.000 0.974 61 N CB 0.828 39.718 38.487 0.672 0.000 1.089 61 N HN 0.638 nan 8.380 nan 0.000 0.465 62 E N 2.938 123.286 120.200 0.247 0.000 2.147 62 E HA -0.284 4.066 4.350 0.000 0.000 0.199 62 E C 1.149 177.801 176.600 0.087 0.000 1.005 62 E CA 1.202 57.687 56.400 0.143 0.000 0.810 62 E CB 0.046 29.807 29.700 0.101 0.000 0.736 62 E HN 0.762 nan 8.360 nan 0.000 0.460 63 K N -0.349 120.083 120.400 0.054 0.000 2.032 63 K HA -0.160 4.160 4.320 0.000 0.000 0.209 63 K C 1.901 178.395 176.600 -0.177 0.000 1.048 63 K CA 1.505 57.720 56.287 -0.120 0.000 0.927 63 K CB -0.260 32.074 32.500 -0.276 0.000 0.712 63 K HN 0.021 nan 8.250 nan 0.000 0.441 64 F N 1.271 121.286 119.950 0.107 0.000 2.780 64 F HA 0.126 4.653 4.527 0.000 0.000 0.299 64 F C 0.580 176.396 175.800 0.028 0.000 1.146 64 F CA 0.089 58.142 58.000 0.088 0.000 1.428 64 F CB -0.034 39.042 39.000 0.128 0.000 1.115 64 F HN -0.130 nan 8.300 nan 0.000 0.583 65 K N 0.727 121.216 120.400 0.149 0.000 2.419 65 K HA 0.352 4.672 4.320 0.000 0.000 0.282 65 K C 0.946 177.532 176.600 -0.023 0.000 1.056 65 K CA 0.831 57.116 56.287 -0.003 0.000 1.035 65 K CB -0.114 32.388 32.500 0.003 0.000 0.921 65 K HN 0.335 nan 8.250 nan 0.000 0.472 66 G N 3.575 112.334 108.800 -0.070 0.000 2.339 66 G HA2 -0.283 3.677 3.960 0.000 0.000 0.209 66 G HA3 -0.283 3.677 3.960 0.000 0.000 0.209 66 G C 0.932 175.826 174.900 -0.010 0.000 1.015 66 G CA 0.352 45.426 45.100 -0.043 0.000 0.635 66 G HN 0.562 nan 8.290 nan 0.000 0.499 67 K N 1.250 121.679 120.400 0.047 0.000 2.190 67 K HA 0.713 5.033 4.320 0.000 0.000 0.202 67 K C 1.120 177.761 176.600 0.068 0.000 1.045 67 K CA 1.662 58.003 56.287 0.090 0.000 0.976 67 K CB 0.039 32.657 32.500 0.196 0.000 0.849 67 K HN 1.049 nan 8.250 nan 0.000 0.468 68 A N 0.401 123.276 122.820 0.091 0.000 2.330 68 A HA 0.621 4.941 4.320 0.000 0.000 0.327 68 A C -1.091 176.491 177.584 -0.003 0.000 1.155 68 A CA -0.618 51.428 52.037 0.014 0.000 0.803 68 A CB 1.260 20.257 19.000 -0.004 0.000 1.208 68 A HN 0.225 nan 8.150 nan 0.000 0.477 69 T N 2.854 117.398 114.554 -0.016 0.000 2.809 69 T HA 0.485 4.835 4.350 0.000 0.000 0.284 69 T C -0.706 174.063 174.700 0.115 0.000 0.992 69 T CA -0.295 61.846 62.100 0.069 0.000 0.957 69 T CB 0.766 69.621 68.868 -0.021 0.000 0.942 69 T HN 0.355 nan 8.240 nan 0.000 0.439 70 L N 4.353 125.764 121.223 0.314 0.000 2.276 70 L HA 0.574 4.914 4.340 0.000 0.000 0.286 70 L C 0.990 177.913 176.870 0.087 0.000 1.061 70 L CA 0.271 55.137 54.840 0.043 0.000 0.807 70 L CB 0.848 42.824 42.059 -0.137 0.000 1.177 70 L HN 0.901 nan 8.230 nan 0.000 0.429 71 T N 0.457 115.069 114.554 0.097 0.000 2.742 71 T HA 0.894 5.244 4.350 0.000 0.000 0.282 71 T C -0.643 174.199 174.700 0.236 0.000 1.025 71 T CA -0.851 61.340 62.100 0.152 0.000 1.020 71 T CB 1.851 70.802 68.868 0.138 0.000 1.317 71 T HN 0.315 nan 8.240 nan 0.000 0.538 72 V N -0.717 119.354 119.914 0.261 0.000 3.253 72 V HA 0.665 4.785 4.120 0.000 0.000 0.300 72 V C -1.877 174.396 176.094 0.297 0.000 1.398 72 V CA -0.688 61.796 62.300 0.307 0.000 1.067 72 V CB 2.474 34.450 31.823 0.255 0.000 1.102 72 V HN 1.140 nan 8.190 nan 0.000 0.455 73 D N 0.625 121.189 120.400 0.273 0.000 2.978 73 D HA 0.165 4.805 4.640 0.000 0.000 0.268 73 D C 1.155 177.518 176.300 0.106 0.000 1.252 73 D CA 0.587 54.695 54.000 0.181 0.000 0.771 73 D CB 0.965 41.895 40.800 0.217 0.000 1.361 73 D HN 0.780 nan 8.370 nan 0.000 0.558 74 T N -1.752 112.921 114.554 0.199 0.000 2.751 74 T HA -0.261 4.089 4.350 0.000 0.000 0.268 74 T C 1.787 176.518 174.700 0.052 0.000 1.045 74 T CA 1.934 64.166 62.100 0.220 0.000 1.142 74 T CB -0.195 68.781 68.868 0.179 0.000 0.851 74 T HN 0.137 nan 8.240 nan 0.000 0.474 75 S N 1.666 117.380 115.700 0.024 0.000 2.353 75 S HA -0.049 4.421 4.470 0.000 0.000 0.222 75 S C 1.871 176.432 174.600 -0.066 0.000 1.035 75 S CA 1.296 59.489 58.200 -0.012 0.000 1.025 75 S CB -0.380 62.822 63.200 0.003 0.000 0.902 75 S HN 0.552 nan 8.310 nan 0.000 0.440 76 S N 1.064 116.707 115.700 -0.094 0.000 2.481 76 S HA 0.336 4.806 4.470 0.000 0.000 0.243 76 S C 0.178 174.572 174.600 -0.344 0.000 1.152 76 S CA -0.291 57.814 58.200 -0.158 0.000 1.168 76 S CB -0.068 63.083 63.200 -0.083 0.000 0.835 76 S HN 0.381 nan 8.310 nan 0.000 0.474 77 S N 1.892 117.268 115.700 -0.540 0.000 3.311 77 S HA -0.152 4.318 4.470 0.000 0.000 0.373 77 S C 0.220 173.941 174.600 -1.464 0.000 0.945 77 S CA 0.827 58.242 58.200 -1.309 0.000 1.238 77 S CB -1.130 61.558 63.200 -0.852 0.000 0.893 77 S HN 0.607 nan 8.310 nan 0.000 0.478 78 T N 1.323 115.315 114.554 -0.938 0.000 2.881 78 T HA 0.662 5.012 4.350 0.000 0.000 0.290 78 T C -0.012 174.530 174.700 -0.264 0.000 1.000 78 T CA -0.020 61.744 62.100 -0.560 0.000 0.978 78 T CB 1.790 70.355 68.868 -0.505 0.000 0.997 78 T HN 0.462 nan 8.240 nan 0.000 0.443 79 A N 3.124 125.934 122.820 -0.016 0.000 2.306 79 A HA 0.851 5.171 4.320 0.000 0.000 0.314 79 A C -1.417 176.187 177.584 0.035 0.000 1.164 79 A CA -0.438 51.728 52.037 0.215 0.000 0.822 79 A CB 0.456 19.739 19.000 0.471 0.000 1.130 79 A HN 0.795 nan 8.150 nan 0.000 0.496 80 Y N -0.318 120.126 120.300 0.240 0.000 2.605 80 Y HA 0.630 5.181 4.550 0.000 0.000 0.343 80 Y C -0.134 175.544 175.900 -0.370 0.000 1.036 80 Y CA -0.847 57.253 58.100 0.000 0.000 1.065 80 Y CB 2.365 40.805 38.460 -0.033 0.000 1.288 80 Y HN 0.563 nan 8.280 nan 0.000 0.481 81 V N 2.002 121.618 119.914 -0.496 0.000 2.612 81 V HA 0.482 4.602 4.120 0.000 0.000 0.301 81 V C -1.883 173.971 176.094 -0.399 0.000 1.059 81 V CA -0.576 61.307 62.300 -0.695 0.000 0.886 81 V CB 1.616 32.609 31.823 -1.383 0.000 1.007 81 V HN 0.795 nan 8.190 nan 0.000 0.426 82 D N 6.816 127.071 120.400 -0.243 0.000 2.329 82 D HA 0.490 5.131 4.640 0.000 0.000 0.232 82 D C -0.384 175.822 176.300 -0.157 0.000 1.088 82 D CA 0.085 53.979 54.000 -0.178 0.000 0.835 82 D CB 1.584 42.310 40.800 -0.123 0.000 1.078 82 D HN 0.478 nan 8.370 nan 0.000 0.495 83 L N 2.397 123.519 121.223 -0.169 0.000 2.260 83 L HA 0.338 4.678 4.340 0.000 0.000 0.289 83 L C 0.555 177.388 176.870 -0.062 0.000 1.057 83 L CA -0.608 54.164 54.840 -0.113 0.000 0.811 83 L CB 0.697 42.660 42.059 -0.161 0.000 1.184 83 L HN 0.384 nan 8.230 nan 0.000 0.429 84 S N 1.176 116.858 115.700 -0.030 0.000 2.646 84 S HA 0.276 4.746 4.470 0.000 0.000 0.276 84 S C 0.617 175.219 174.600 0.002 0.000 1.222 84 S CA -0.526 57.663 58.200 -0.019 0.000 1.014 84 S CB 1.612 64.800 63.200 -0.021 0.000 0.991 84 S HN 0.676 nan 8.310 nan 0.000 0.533 85 S N 0.786 116.486 115.700 -0.000 0.000 3.477 85 S HA -0.146 4.324 4.470 0.000 0.000 0.371 85 S C 0.138 174.753 174.600 0.024 0.000 0.965 85 S CA -0.071 58.136 58.200 0.010 0.000 1.239 85 S CB -1.940 61.266 63.200 0.011 0.000 0.918 85 S HN 0.642 nan 8.310 nan 0.000 0.498 86 L N 2.398 123.635 121.223 0.023 0.000 2.540 86 L HA 0.195 4.535 4.340 0.000 0.000 0.276 86 L C 1.190 178.090 176.870 0.049 0.000 1.212 86 L CA 0.784 55.649 54.840 0.041 0.000 0.893 86 L CB 0.155 42.233 42.059 0.032 0.000 1.138 86 L HN 0.630 nan 8.230 nan 0.000 0.491 87 T N -2.351 112.243 114.554 0.067 0.000 2.864 87 T HA 0.251 4.601 4.350 0.000 0.000 0.289 87 T C 0.995 175.744 174.700 0.082 0.000 1.082 87 T CA -0.203 61.935 62.100 0.063 0.000 1.009 87 T CB 1.465 70.366 68.868 0.055 0.000 1.234 87 T HN 0.534 nan 8.240 nan 0.000 0.526 88 S N 0.329 116.073 115.700 0.073 0.000 2.407 88 S HA -0.240 4.230 4.470 0.000 0.000 0.235 88 S C 1.493 176.152 174.600 0.098 0.000 1.036 88 S CA 1.718 59.969 58.200 0.084 0.000 1.013 88 S CB -0.885 62.355 63.200 0.065 0.000 0.820 88 S HN 0.806 nan 8.310 nan 0.000 0.476 89 E N 2.070 122.327 120.200 0.094 0.000 2.110 89 E HA -0.079 4.271 4.350 0.000 0.000 0.193 89 E C 1.489 178.177 176.600 0.147 0.000 0.988 89 E CA 1.369 57.831 56.400 0.104 0.000 0.804 89 E CB -0.641 29.112 29.700 0.089 0.000 0.745 89 E HN 0.627 nan 8.360 nan 0.000 0.458 90 D N 0.530 121.034 120.400 0.174 0.000 2.311 90 D HA -0.072 4.568 4.640 0.000 0.000 0.212 90 D C -0.066 176.412 176.300 0.295 0.000 0.972 90 D CA 0.756 54.913 54.000 0.263 0.000 0.887 90 D CB -0.132 40.800 40.800 0.220 0.000 0.915 90 D HN -0.049 nan 8.370 nan 0.000 0.497 91 S N 0.659 116.481 115.700 0.204 0.000 2.560 91 S HA 0.428 4.898 4.470 0.000 0.000 0.323 91 S C 0.110 174.799 174.600 0.150 0.000 1.191 91 S CA -0.230 58.084 58.200 0.189 0.000 1.231 91 S CB 0.033 63.323 63.200 0.151 0.000 1.224 91 S HN 0.330 nan 8.310 nan 0.000 0.545 92 A N 3.012 125.923 122.820 0.151 0.000 2.581 92 A HA 0.695 5.015 4.320 0.000 0.000 0.290 92 A C -0.887 176.656 177.584 -0.067 0.000 1.119 92 A CA -0.789 51.240 52.037 -0.013 0.000 0.670 92 A CB 0.772 19.691 19.000 -0.135 0.000 1.280 92 A HN 0.407 nan 8.150 nan 0.000 0.425 93 V N 0.855 120.687 119.914 -0.138 0.000 2.461 93 V HA 0.322 4.442 4.120 0.000 0.000 0.275 93 V C -1.156 174.751 176.094 -0.312 0.000 1.047 93 V CA 0.215 62.407 62.300 -0.180 0.000 0.955 93 V CB 0.206 31.879 31.823 -0.250 0.000 0.988 93 V HN 0.624 nan 8.190 nan 0.000 0.471 94 Y N 4.750 124.990 120.300 -0.101 0.000 2.417 94 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 94 Y C -0.147 175.766 175.900 0.021 0.000 0.961 94 Y CA -0.566 57.586 58.100 0.086 0.000 1.215 94 Y CB 0.702 39.312 38.460 0.250 0.000 1.120 94 Y HN 0.539 nan 8.280 nan 0.000 0.499 95 Y N 1.751 122.199 120.300 0.246 0.000 2.335 95 Y HA 0.494 5.044 4.550 0.000 0.000 0.323 95 Y C 0.454 176.225 175.900 -0.216 0.000 1.224 95 Y CA -1.251 56.918 58.100 0.116 0.000 1.241 95 Y CB 1.033 39.689 38.460 0.326 0.000 1.235 95 Y HN 0.613 nan 8.280 nan 0.000 0.492 96 c N 0.850 119.260 118.600 -0.316 0.000 2.369 96 c HA 0.991 5.561 4.570 0.000 0.000 0.322 96 c C -0.288 173.552 174.090 -0.416 0.000 1.258 96 c CA -0.790 55.028 56.329 -0.851 0.000 1.487 96 c CB -0.228 41.504 42.510 -1.298 0.000 2.165 96 c HN 1.003 nan 8.230 nan 0.000 0.483 97 A N 4.081 126.614 122.820 -0.478 0.000 2.401 97 A HA 0.894 5.214 4.320 0.000 0.000 0.310 97 A C -0.509 177.016 177.584 -0.098 0.000 1.075 97 A CA -0.743 50.982 52.037 -0.520 0.000 0.746 97 A CB 1.183 19.265 19.000 -1.530 0.000 1.277 97 A HN 1.081 nan 8.150 nan 0.000 0.425 98 R N 1.786 122.280 120.500 -0.010 0.000 2.368 98 R HA 0.314 4.655 4.340 0.000 0.000 0.302 98 R C -1.185 175.259 176.300 0.240 0.000 1.002 98 R CA -0.444 55.730 56.100 0.124 0.000 0.929 98 R CB 0.837 31.102 30.300 -0.058 0.000 1.073 98 R HN 0.804 nan 8.270 nan 0.000 0.464 99 W N 7.805 129.216 121.300 0.185 0.000 2.291 99 W HA 0.220 4.880 4.660 0.000 0.000 0.312 99 W C -0.333 176.235 176.519 0.080 0.000 1.061 99 W CA -0.971 56.442 57.345 0.113 0.000 1.296 99 W CB 0.657 30.298 29.460 0.302 0.000 1.223 99 W HN 0.698 nan 8.180 nan 0.000 0.421 100 R N 4.918 125.187 120.500 -0.385 0.000 2.537 100 R HA -0.205 4.135 4.340 0.000 0.000 0.281 100 R C 0.832 177.046 176.300 -0.144 0.000 0.988 100 R CA 0.623 56.547 56.100 -0.293 0.000 1.077 100 R CB 0.063 29.999 30.300 -0.607 0.000 0.932 100 R HN 0.615 nan 8.270 nan 0.000 0.409 101 Y N 2.175 122.474 120.300 -0.002 0.000 2.274 101 Y HA 0.091 4.641 4.550 0.000 0.000 0.290 101 Y C 0.973 176.912 175.900 0.065 0.000 1.145 101 Y CA 0.344 58.538 58.100 0.155 0.000 1.203 101 Y CB -0.874 37.637 38.460 0.085 0.000 0.984 101 Y HN 0.673 nan 8.280 nan 0.000 0.533 102 G N -0.076 107.608 108.800 -1.861 0.000 2.616 102 G HA2 0.225 4.186 3.960 0.000 0.000 0.268 102 G HA3 0.225 4.186 3.960 0.000 0.000 0.268 102 G C 0.919 175.060 174.900 -1.265 0.000 1.213 102 G CA 0.047 44.356 45.100 -1.318 0.000 0.926 102 G HN 0.320 nan 8.290 nan 0.000 0.523 103 S N 0.747 115.991 115.700 -0.760 0.000 2.368 103 S HA -0.092 4.378 4.470 0.000 0.000 0.226 103 S C -1.359 172.765 174.600 -0.793 0.000 1.044 103 S CA 1.321 59.154 58.200 -0.611 0.000 1.062 103 S CB -0.817 62.251 63.200 -0.220 0.000 0.931 103 S HN 0.439 nan 8.310 nan 0.000 0.440 104 P HA 0.161 nan 4.420 nan 0.000 0.269 104 P C -1.127 175.706 177.300 -0.777 0.000 1.263 104 P CA 0.217 63.058 63.100 -0.431 0.000 0.813 104 P CB -0.122 31.443 31.700 -0.226 0.000 0.868 105 Y N 4.879 125.005 120.300 -0.291 0.000 2.313 105 Y HA 0.488 5.039 4.550 0.000 0.000 0.332 105 Y C 0.587 176.084 175.900 -0.672 0.000 1.071 105 Y CA 0.275 58.081 58.100 -0.491 0.000 1.169 105 Y CB 0.680 39.180 38.460 0.066 0.000 1.192 105 Y HN 0.423 nan 8.280 nan 0.000 0.487 106 Y N -0.431 119.080 120.300 -1.315 0.000 2.841 106 Y HA 0.404 4.954 4.550 0.000 0.000 0.373 106 Y C -1.980 173.115 175.900 -1.342 0.000 1.170 106 Y CA -2.707 54.550 58.100 -1.406 0.000 1.196 106 Y CB -0.176 37.964 38.460 -0.534 0.000 1.433 106 Y HN 0.266 nan 8.280 nan 0.000 0.479 107 F N 3.391 123.081 119.950 -0.433 0.000 2.519 107 F HA 0.192 4.719 4.527 0.000 0.000 0.375 107 F C 1.167 177.007 175.800 0.066 0.000 1.084 107 F CA -0.027 57.861 58.000 -0.188 0.000 1.147 107 F CB 0.463 39.463 39.000 -0.000 0.000 1.088 107 F HN 0.659 nan 8.300 nan 0.000 0.555 108 D N 1.770 122.257 120.400 0.145 0.000 2.389 108 D HA -0.017 4.624 4.640 0.000 0.000 0.206 108 D C -0.401 176.030 176.300 0.218 0.000 1.055 108 D CA 0.308 54.441 54.000 0.222 0.000 0.856 108 D CB -0.062 40.784 40.800 0.076 0.000 0.957 108 D HN 0.358 nan 8.370 nan 0.000 0.509 109 Y N -0.603 119.736 120.300 0.065 0.000 2.482 109 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 109 Y C -2.042 173.864 175.900 0.010 0.000 1.091 109 Y CA -1.423 56.733 58.100 0.093 0.000 1.027 109 Y CB 1.344 39.814 38.460 0.016 0.000 1.306 109 Y HN -0.235 nan 8.280 nan 0.000 0.446 110 W N 3.440 124.722 121.300 -0.029 0.000 2.819 110 W HA 0.696 5.356 4.660 0.000 0.000 0.337 110 W C 0.203 176.839 176.519 0.196 0.000 1.077 110 W CA -1.029 56.349 57.345 0.055 0.000 1.226 110 W CB 2.014 31.401 29.460 -0.121 0.000 1.419 110 W HN 0.843 nan 8.180 nan 0.000 0.502 111 G N 0.963 110.001 108.800 0.396 0.000 2.539 111 G HA2 0.181 4.141 3.960 0.000 0.000 0.258 111 G HA3 0.181 4.141 3.960 0.000 0.000 0.258 111 G C 0.274 175.369 174.900 0.326 0.000 1.202 111 G CA -0.324 44.956 45.100 0.300 0.000 0.851 111 G HN 0.510 nan 8.290 nan 0.000 0.556 112 Q N -0.191 119.743 119.800 0.224 0.000 2.500 112 Q HA 0.226 4.566 4.340 0.000 0.000 0.213 112 Q C 1.385 177.451 176.000 0.111 0.000 0.974 112 Q CA 1.142 57.058 55.803 0.187 0.000 0.918 112 Q CB -0.469 28.339 28.738 0.116 0.000 0.980 112 Q HN 1.348 nan 8.270 nan 0.000 0.505 113 G N -0.551 108.280 108.800 0.051 0.000 2.764 113 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 113 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 113 G C -0.589 174.253 174.900 -0.097 0.000 1.258 113 G CA -0.187 44.801 45.100 -0.187 0.000 0.846 113 G HN 0.118 nan 8.290 nan 0.000 0.596 114 T N 2.427 116.982 114.554 0.001 0.000 2.767 114 T HA 0.596 4.946 4.350 0.000 0.000 0.284 114 T C 0.618 175.372 174.700 0.090 0.000 0.973 114 T CA -0.025 62.117 62.100 0.070 0.000 0.996 114 T CB 1.454 70.408 68.868 0.142 0.000 0.927 114 T HN 0.724 nan 8.240 nan 0.000 0.456 115 T N 4.411 118.997 114.554 0.053 0.000 2.749 115 T HA 0.368 4.718 4.350 0.000 0.000 0.295 115 T C -0.172 174.594 174.700 0.110 0.000 0.936 115 T CA -0.462 61.678 62.100 0.067 0.000 1.060 115 T CB 0.178 69.058 68.868 0.020 0.000 0.904 115 T HN 0.267 nan 8.240 nan 0.000 0.500 116 L N 4.410 125.744 121.223 0.186 0.000 2.325 116 L HA 0.616 4.956 4.340 0.000 0.000 0.279 116 L C -0.110 176.843 176.870 0.138 0.000 1.054 116 L CA 0.125 55.066 54.840 0.167 0.000 0.804 116 L CB 1.631 43.836 42.059 0.242 0.000 1.200 116 L HN 0.541 nan 8.230 nan 0.000 0.436 117 T N 4.288 118.905 114.554 0.104 0.000 2.930 117 T HA 0.401 4.751 4.350 0.000 0.000 0.313 117 T C -0.849 173.927 174.700 0.127 0.000 1.019 117 T CA -0.342 61.825 62.100 0.113 0.000 1.004 117 T CB 1.022 69.929 68.868 0.064 0.000 0.987 117 T HN 0.294 nan 8.240 nan 0.000 0.456 118 V N 3.439 123.436 119.914 0.138 0.000 2.288 118 V HA 0.650 4.770 4.120 0.000 0.000 0.266 118 V C 0.260 176.438 176.094 0.141 0.000 1.048 118 V CA -0.222 62.152 62.300 0.123 0.000 0.842 118 V CB 0.605 32.491 31.823 0.105 0.000 1.064 118 V HN 0.862 nan 8.190 nan 0.000 0.472 119 S N 2.764 118.567 115.700 0.172 0.000 2.618 119 S HA 0.525 4.995 4.470 0.000 0.000 0.277 119 S C 0.848 175.516 174.600 0.113 0.000 1.138 119 S CA -0.152 58.153 58.200 0.175 0.000 0.844 119 S CB 2.463 65.883 63.200 0.368 0.000 1.127 119 S HN 0.506 nan 8.310 nan 0.000 0.474 120 S N 1.299 117.009 115.700 0.016 0.000 2.456 120 S HA 0.350 4.820 4.470 0.000 0.000 0.224 120 S C 0.978 175.515 174.600 -0.106 0.000 1.035 120 S CA 0.331 58.516 58.200 -0.025 0.000 0.940 120 S CB -0.323 62.850 63.200 -0.045 0.000 0.799 120 S HN 1.036 nan 8.310 nan 0.000 0.508 121 A N 2.326 124.959 122.820 -0.311 0.000 2.586 121 A HA 0.137 4.457 4.320 0.000 0.000 0.231 121 A C 0.267 177.623 177.584 -0.380 0.000 1.055 121 A CA 0.485 52.135 52.037 -0.644 0.000 0.756 121 A CB 0.061 18.120 19.000 -1.567 0.000 0.988 121 A HN 0.397 nan 8.150 nan 0.000 0.509 122 K N 0.692 120.961 120.400 -0.220 0.000 2.118 122 K HA 0.414 4.734 4.320 0.000 0.000 0.254 122 K C -0.337 176.414 176.600 0.252 0.000 0.961 122 K CA -0.473 55.851 56.287 0.062 0.000 0.876 122 K CB 1.339 33.855 32.500 0.026 0.000 1.077 122 K HN 0.662 nan 8.250 nan 0.000 0.440 123 T N 2.485 117.228 114.554 0.316 0.000 2.792 123 T HA 0.051 4.401 4.350 0.000 0.000 0.286 123 T C -0.252 174.596 174.700 0.246 0.000 0.970 123 T CA 0.250 62.544 62.100 0.323 0.000 1.187 123 T CB -0.096 68.869 68.868 0.161 0.000 0.915 123 T HN 0.451 nan 8.240 nan 0.000 0.529 124 T N 6.121 120.874 114.554 0.332 0.000 2.886 124 T HA 0.460 4.810 4.350 0.000 0.000 0.292 124 T C -2.620 172.295 174.700 0.359 0.000 1.012 124 T CA -1.521 60.735 62.100 0.261 0.000 0.982 124 T CB 1.963 70.953 68.868 0.203 0.000 1.018 124 T HN 0.170 nan 8.240 nan 0.000 0.451 125 P HA 0.246 nan 4.420 nan 0.000 0.272 125 P C -2.548 174.878 177.300 0.211 0.000 1.230 125 P CA -1.368 61.902 63.100 0.284 0.000 0.788 125 P CB -0.163 31.620 31.700 0.137 0.000 0.949 126 P HA 0.110 nan 4.420 nan 0.000 0.287 126 P C -0.843 176.400 177.300 -0.096 0.000 1.281 126 P CA -0.150 62.946 63.100 -0.007 0.000 0.781 126 P CB 0.531 32.071 31.700 -0.267 0.000 0.903 127 S N 2.566 118.192 115.700 -0.122 0.000 2.700 127 S HA 0.152 4.622 4.470 0.000 0.000 0.321 127 S C 0.600 174.778 174.600 -0.703 0.000 1.161 127 S CA -0.438 57.530 58.200 -0.387 0.000 1.078 127 S CB -0.511 62.508 63.200 -0.301 0.000 1.302 127 S HN 0.234 nan 8.310 nan 0.000 0.540 128 V N 5.127 124.725 119.914 -0.527 0.000 2.488 128 V HA 0.264 4.384 4.120 0.000 0.000 0.277 128 V C -0.613 175.208 176.094 -0.455 0.000 1.046 128 V CA -0.213 61.849 62.300 -0.398 0.000 0.986 128 V CB -0.232 31.456 31.823 -0.224 0.000 0.989 128 V HN 0.652 nan 8.190 nan 0.000 0.475 129 Y N 6.031 126.344 120.300 0.021 0.000 2.446 129 Y HA 0.569 5.119 4.550 0.000 0.000 0.345 129 Y C -2.177 173.750 175.900 0.045 0.000 0.984 129 Y CA -3.019 55.102 58.100 0.035 0.000 1.058 129 Y CB 1.974 40.459 38.460 0.042 0.000 1.220 129 Y HN 0.423 nan 8.280 nan 0.000 0.455 130 P HA 0.389 nan 4.420 nan 0.000 0.281 130 P C -1.198 176.192 177.300 0.150 0.000 1.249 130 P CA -0.317 62.881 63.100 0.164 0.000 0.810 130 P CB 1.775 33.565 31.700 0.150 0.000 1.008 131 L N 1.771 123.069 121.223 0.124 0.000 2.376 131 L HA 0.742 5.082 4.340 0.000 0.000 0.275 131 L C -0.190 176.686 176.870 0.009 0.000 0.987 131 L CA -0.633 54.252 54.840 0.076 0.000 0.828 131 L CB 1.949 44.054 42.059 0.076 0.000 1.249 131 L HN 0.430 nan 8.230 nan 0.000 0.409 132 A N 4.087 126.925 122.820 0.030 0.000 2.455 132 A HA 0.940 5.260 4.320 0.000 0.000 0.300 132 A C -2.713 174.911 177.584 0.068 0.000 1.040 132 A CA -1.190 50.855 52.037 0.013 0.000 0.697 132 A CB 1.384 20.526 19.000 0.236 0.000 1.265 132 A HN 0.457 nan 8.150 nan 0.000 0.407 133 P HA 0.402 nan 4.420 nan 0.000 0.275 133 P C 1.179 178.545 177.300 0.110 0.000 1.266 133 P CA 0.219 63.361 63.100 0.071 0.000 0.793 133 P CB 0.694 32.425 31.700 0.053 0.000 1.074 134 G N -0.938 107.909 108.800 0.078 0.000 2.499 134 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 134 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 134 G C 1.113 176.062 174.900 0.082 0.000 1.230 134 G CA 1.270 46.414 45.100 0.073 0.000 0.813 134 G HN 0.551 nan 8.290 nan 0.000 0.542 135 S N -2.311 113.431 115.700 0.070 0.000 2.227 135 S HA 0.308 4.778 4.470 0.000 0.000 0.267 135 S C 1.941 176.577 174.600 0.059 0.000 0.987 135 S CA 1.059 59.300 58.200 0.068 0.000 1.448 135 S CB -0.670 62.559 63.200 0.048 0.000 1.118 135 S HN 0.594 nan 8.310 nan 0.000 0.555 136 A N 2.005 124.853 122.820 0.047 0.000 1.917 136 A HA 0.310 4.630 4.320 0.000 0.000 0.219 136 A C 1.439 179.047 177.584 0.040 0.000 1.182 136 A CA 1.537 53.595 52.037 0.036 0.000 0.633 136 A CB -1.193 17.823 19.000 0.027 0.000 0.819 136 A HN 1.132 nan 8.150 nan 0.000 0.448 137 A N -0.765 122.084 122.820 0.048 0.000 2.594 137 A HA 0.306 4.626 4.320 0.000 0.000 0.291 137 A C 0.619 178.240 177.584 0.062 0.000 1.374 137 A CA 1.028 53.093 52.037 0.046 0.000 1.025 137 A CB -0.398 18.628 19.000 0.043 0.000 1.072 137 A HN 0.460 nan 8.150 nan 0.000 0.555 138 Q N 0.994 120.821 119.800 0.045 0.000 1.985 138 Q HA 0.089 4.429 4.340 0.000 0.000 0.199 138 Q C 0.512 176.531 176.000 0.032 0.000 0.776 138 Q CA 0.624 56.455 55.803 0.046 0.000 0.988 138 Q CB 0.359 29.122 28.738 0.043 0.000 1.224 138 Q HN 0.779 nan 8.270 nan 0.000 0.432 139 T N -1.235 113.334 114.554 0.024 0.000 2.754 139 T HA 0.148 4.498 4.350 0.000 0.000 0.286 139 T C 0.626 175.336 174.700 0.016 0.000 0.997 139 T CA -0.056 62.054 62.100 0.017 0.000 0.982 139 T CB 0.224 69.099 68.868 0.012 0.000 1.027 139 T HN 0.473 nan 8.240 nan 0.000 0.529 140 N N 0.449 119.156 118.700 0.011 0.000 2.790 140 N HA -0.293 4.447 4.740 0.000 0.000 0.272 140 N C 0.004 175.520 175.510 0.010 0.000 0.957 140 N CA 0.611 53.666 53.050 0.009 0.000 0.859 140 N CB -1.536 36.955 38.487 0.006 0.000 0.922 140 N HN 0.782 nan 8.380 nan 0.000 0.576 141 S N -2.347 113.362 115.700 0.015 0.000 3.473 141 S HA -0.201 4.269 4.470 0.000 0.000 0.339 141 S C 0.022 174.633 174.600 0.019 0.000 1.148 141 S CA 1.244 59.455 58.200 0.019 0.000 0.969 141 S CB -0.612 62.596 63.200 0.014 0.000 0.936 141 S HN 0.621 nan 8.310 nan 0.000 0.530 142 M N 0.490 120.099 119.600 0.016 0.000 2.327 142 M HA 0.624 5.104 4.480 0.000 0.000 0.298 142 M C -0.366 175.936 176.300 0.003 0.000 1.065 142 M CA -0.815 54.487 55.300 0.003 0.000 0.916 142 M CB 1.764 34.356 32.600 -0.012 0.000 1.630 142 M HN 0.064 nan 8.290 nan 0.000 0.442 143 V N 2.732 122.639 119.914 -0.012 0.000 2.604 143 V HA 0.759 4.879 4.120 0.000 0.000 0.305 143 V C -0.656 175.341 176.094 -0.162 0.000 1.043 143 V CA -0.052 62.223 62.300 -0.042 0.000 0.888 143 V CB 2.253 34.102 31.823 0.044 0.000 0.995 143 V HN 0.935 nan 8.190 nan 0.000 0.429 144 T N 7.950 122.398 114.554 -0.176 0.000 2.824 144 T HA 0.713 5.063 4.350 0.000 0.000 0.280 144 T C -0.403 174.100 174.700 -0.328 0.000 0.995 144 T CA -0.156 61.812 62.100 -0.220 0.000 1.009 144 T CB 1.090 69.891 68.868 -0.112 0.000 0.955 144 T HN 0.583 nan 8.240 nan 0.000 0.452 145 L N 1.129 122.115 121.223 -0.395 0.000 2.194 145 L HA 0.986 5.326 4.340 0.000 0.000 0.248 145 L C 0.298 177.025 176.870 -0.239 0.000 1.071 145 L CA -1.121 53.473 54.840 -0.410 0.000 0.901 145 L CB 2.259 43.952 42.059 -0.611 0.000 1.497 145 L HN 0.862 nan 8.230 nan 0.000 0.442 146 G N -0.758 108.032 108.800 -0.016 0.000 2.358 146 G HA2 0.358 4.318 3.960 0.000 0.000 0.301 146 G HA3 0.358 4.318 3.960 0.000 0.000 0.301 146 G C -2.155 172.972 174.900 0.379 0.000 1.539 146 G CA -0.580 44.692 45.100 0.286 0.000 0.893 146 G HN 0.586 nan 8.290 nan 0.000 0.636 147 c N 0.099 118.957 118.600 0.429 0.000 2.376 147 c HA 0.772 5.342 4.570 0.000 0.000 0.335 147 c C 0.076 174.267 174.090 0.168 0.000 1.229 147 c CA -0.495 55.950 56.329 0.192 0.000 1.867 147 c CB 0.805 43.303 42.510 -0.021 0.000 2.319 147 c HN 0.837 nan 8.230 nan 0.000 0.515 148 L N 5.291 126.608 121.223 0.156 0.000 2.295 148 L HA 0.632 4.972 4.340 0.000 0.000 0.281 148 L C -0.145 176.798 176.870 0.121 0.000 1.018 148 L CA 0.016 54.961 54.840 0.174 0.000 0.841 148 L CB 1.019 43.217 42.059 0.232 0.000 1.218 148 L HN 0.611 nan 8.230 nan 0.000 0.424 149 V N 2.809 122.758 119.914 0.058 0.000 2.385 149 V HA 0.582 4.702 4.120 0.000 0.000 0.269 149 V C -0.195 175.961 176.094 0.104 0.000 1.043 149 V CA -0.431 61.848 62.300 -0.035 0.000 0.906 149 V CB 0.888 32.601 31.823 -0.183 0.000 0.995 149 V HN 0.889 nan 8.190 nan 0.000 0.467 150 K N 4.102 124.568 120.400 0.110 0.000 2.318 150 K HA 0.695 5.015 4.320 0.000 0.000 0.249 150 K C 0.671 177.410 176.600 0.230 0.000 0.942 150 K CA -0.169 56.256 56.287 0.230 0.000 0.808 150 K CB 1.657 34.358 32.500 0.335 0.000 1.189 150 K HN 1.601 nan 8.250 nan 0.000 0.428 151 G N 2.919 111.863 108.800 0.240 0.000 2.314 151 G HA2 -0.275 3.686 3.960 0.000 0.000 0.292 151 G HA3 -0.275 3.686 3.960 0.000 0.000 0.292 151 G C -0.624 174.418 174.900 0.236 0.000 1.059 151 G CA 1.111 46.321 45.100 0.183 0.000 0.982 151 G HN 0.583 nan 8.290 nan 0.000 0.505 152 Y N -2.053 118.319 120.300 0.121 0.000 2.618 152 Y HA 0.908 5.458 4.550 0.000 0.000 0.326 152 Y C -0.314 175.795 175.900 0.348 0.000 1.168 152 Y CA -3.273 54.910 58.100 0.138 0.000 1.269 152 Y CB 1.275 39.655 38.460 -0.134 0.000 1.388 152 Y HN 0.656 nan 8.280 nan 0.000 0.528 153 F N 1.409 121.503 119.950 0.240 0.000 2.686 153 F HA 0.493 5.020 4.527 0.000 0.000 0.315 153 F C -3.177 172.861 175.800 0.397 0.000 1.088 153 F CA -1.559 56.570 58.000 0.216 0.000 1.034 153 F CB 1.673 40.707 39.000 0.058 0.000 1.280 153 F HN 0.497 nan 8.300 nan 0.000 0.463 154 P HA 0.269 nan 4.420 nan 0.000 0.310 154 P C -0.946 176.297 177.300 -0.095 0.000 1.309 154 P CA -0.193 62.383 63.100 -0.873 0.000 0.769 154 P CB 1.254 32.395 31.700 -0.933 0.000 1.327 155 E N 0.039 120.112 120.200 -0.211 0.000 2.371 155 E HA 0.270 4.620 4.350 0.000 0.000 0.257 155 E C -1.785 174.823 176.600 0.012 0.000 1.134 155 E CA -0.967 55.348 56.400 -0.143 0.000 0.919 155 E CB -0.075 29.395 29.700 -0.384 0.000 1.025 155 E HN 0.443 nan 8.360 nan 0.000 0.438 156 P HA 0.331 nan 4.420 nan 0.000 0.290 156 P C -1.177 176.174 177.300 0.086 0.000 1.307 156 P CA -0.654 62.476 63.100 0.050 0.000 0.948 156 P CB 1.588 33.288 31.700 0.000 0.000 1.312 157 V N -3.066 116.821 119.914 -0.044 0.000 2.656 157 V HA 0.616 4.736 4.120 0.000 0.000 0.307 157 V C -0.297 175.724 176.094 -0.121 0.000 1.051 157 V CA -0.488 61.714 62.300 -0.163 0.000 0.893 157 V CB 1.306 32.804 31.823 -0.542 0.000 0.999 157 V HN 0.460 nan 8.190 nan 0.000 0.426 158 T N 4.220 118.717 114.554 -0.096 0.000 2.781 158 T HA 0.554 4.904 4.350 0.000 0.000 0.305 158 T C -0.081 174.545 174.700 -0.123 0.000 1.001 158 T CA -0.206 61.843 62.100 -0.085 0.000 0.950 158 T CB 0.959 69.793 68.868 -0.056 0.000 0.955 158 T HN 0.653 nan 8.240 nan 0.000 0.471 159 V N 4.754 124.589 119.914 -0.131 0.000 2.481 159 V HA 0.728 4.848 4.120 0.000 0.000 0.286 159 V C 0.596 176.584 176.094 -0.177 0.000 1.042 159 V CA -0.693 61.494 62.300 -0.189 0.000 0.928 159 V CB 1.479 33.196 31.823 -0.176 0.000 0.986 159 V HN 1.067 nan 8.190 nan 0.000 0.462 160 T N 0.213 114.604 114.554 -0.271 0.000 2.883 160 T HA 0.631 4.981 4.350 0.000 0.000 0.301 160 T C -1.480 172.994 174.700 -0.376 0.000 1.158 160 T CA -0.750 61.236 62.100 -0.190 0.000 1.007 160 T CB 1.534 70.343 68.868 -0.098 0.000 1.186 160 T HN 0.447 nan 8.240 nan 0.000 0.499 161 W N 1.439 122.717 121.300 -0.038 0.000 2.417 161 W HA 0.559 5.219 4.660 0.000 0.000 0.315 161 W C -0.002 176.505 176.519 -0.020 0.000 1.045 161 W CA -0.218 57.109 57.345 -0.030 0.000 1.221 161 W CB 0.843 30.279 29.460 -0.040 0.000 1.309 161 W HN 0.802 nan 8.180 nan 0.000 0.453 162 N N 2.559 121.349 118.700 0.149 0.000 2.671 162 N HA -0.233 4.507 4.740 0.000 0.000 0.261 162 N C 0.171 175.711 175.510 0.050 0.000 1.053 162 N CA 1.581 54.692 53.050 0.101 0.000 0.732 162 N CB -1.559 37.009 38.487 0.134 0.000 0.887 162 N HN 0.567 nan 8.380 nan 0.000 0.546 163 S N -2.484 113.219 115.700 0.005 0.000 3.521 163 S HA -0.193 4.277 4.470 0.000 0.000 0.328 163 S C 1.455 176.058 174.600 0.005 0.000 1.165 163 S CA 1.926 60.122 58.200 -0.007 0.000 0.941 163 S CB -1.528 61.672 63.200 0.000 0.000 0.951 163 S HN 1.675 nan 8.310 nan 0.000 0.539 164 G N -0.641 108.171 108.800 0.020 0.000 2.225 164 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 164 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 164 G C 0.853 175.781 174.900 0.045 0.000 0.988 164 G CA 0.691 45.809 45.100 0.031 0.000 0.625 164 G HN 0.930 nan 8.290 nan 0.000 0.527 165 S N -0.481 115.247 115.700 0.047 0.000 2.447 165 S HA 0.164 4.634 4.470 0.000 0.000 0.233 165 S C 1.102 175.733 174.600 0.051 0.000 1.006 165 S CA 0.657 58.882 58.200 0.042 0.000 0.957 165 S CB 0.084 63.306 63.200 0.037 0.000 0.773 165 S HN 0.517 nan 8.310 nan 0.000 0.507 166 L N 2.661 123.938 121.223 0.089 0.000 2.315 166 L HA 0.222 4.562 4.340 0.000 0.000 0.278 166 L C 0.913 177.831 176.870 0.079 0.000 1.088 166 L CA -0.363 54.527 54.840 0.084 0.000 0.899 166 L CB 0.466 42.610 42.059 0.141 0.000 1.277 166 L HN 0.275 nan 8.230 nan 0.000 0.431 167 S N 0.379 116.090 115.700 0.020 0.000 2.431 167 S HA 0.102 4.573 4.470 0.000 0.000 0.210 167 S C 0.815 175.374 174.600 -0.067 0.000 1.013 167 S CA -0.168 58.031 58.200 -0.003 0.000 0.920 167 S CB -0.103 63.093 63.200 -0.007 0.000 0.882 167 S HN 0.515 nan 8.310 nan 0.000 0.567 168 S N 1.675 117.331 115.700 -0.075 0.000 2.575 168 S HA 0.455 4.925 4.470 0.000 0.000 0.295 168 S C 1.233 175.734 174.600 -0.166 0.000 1.267 168 S CA 0.483 58.617 58.200 -0.109 0.000 1.074 168 S CB 0.152 63.306 63.200 -0.077 0.000 0.829 168 S HN 1.258 nan 8.310 nan 0.000 0.497 169 G N 1.841 110.500 108.800 -0.235 0.000 2.218 169 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 169 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 169 G C 0.074 174.709 174.900 -0.442 0.000 0.994 169 G CA -0.209 44.711 45.100 -0.300 0.000 0.637 169 G HN 0.719 nan 8.290 nan 0.000 0.505 170 V N 0.853 120.517 119.914 -0.417 0.000 2.686 170 V HA 0.561 4.681 4.120 0.000 0.000 0.295 170 V C 0.285 176.077 176.094 -0.503 0.000 1.055 170 V CA 0.001 62.072 62.300 -0.382 0.000 1.050 170 V CB 1.294 33.036 31.823 -0.136 0.000 0.984 170 V HN 0.410 nan 8.190 nan 0.000 0.482 171 H N 0.934 119.869 119.070 -0.226 0.000 2.974 171 H HA 0.295 4.851 4.556 0.000 0.000 0.285 171 H C -0.449 174.513 175.328 -0.609 0.000 1.227 171 H CA -0.442 55.332 56.048 -0.458 0.000 1.569 171 H CB 0.980 30.392 29.762 -0.584 0.000 1.648 171 H HN 0.645 nan 8.280 nan 0.000 0.521 172 T N 4.267 118.669 114.554 -0.253 0.000 2.992 172 T HA 0.126 4.476 4.350 0.000 0.000 0.299 172 T C 0.195 174.791 174.700 -0.174 0.000 1.027 172 T CA -0.439 61.580 62.100 -0.135 0.000 1.001 172 T CB -0.650 68.207 68.868 -0.018 0.000 1.005 172 T HN 0.214 nan 8.240 nan 0.000 0.599 173 F N 3.229 123.240 119.950 0.100 0.000 2.553 173 F HA 0.281 4.808 4.527 0.000 0.000 0.356 173 F C -1.511 174.326 175.800 0.062 0.000 1.142 173 F CA -2.267 55.776 58.000 0.071 0.000 1.322 173 F CB -0.471 38.567 39.000 0.062 0.000 1.126 173 F HN 0.305 nan 8.300 nan 0.000 0.599 174 P HA 0.176 nan 4.420 nan 0.000 0.270 174 P C -1.089 176.301 177.300 0.150 0.000 1.223 174 P CA -0.248 62.935 63.100 0.139 0.000 0.785 174 P CB 0.541 32.310 31.700 0.115 0.000 0.923 175 A N 2.106 124.987 122.820 0.101 0.000 2.309 175 A HA 0.484 4.804 4.320 0.000 0.000 0.298 175 A C -0.330 177.365 177.584 0.185 0.000 1.165 175 A CA -0.399 51.720 52.037 0.136 0.000 0.821 175 A CB 0.204 19.243 19.000 0.065 0.000 1.102 175 A HN 0.346 nan 8.150 nan 0.000 0.500 176 V N 2.565 122.620 119.914 0.235 0.000 2.612 176 V HA 0.312 4.432 4.120 0.000 0.000 0.301 176 V C -0.044 176.213 176.094 0.272 0.000 1.046 176 V CA -0.520 61.911 62.300 0.219 0.000 0.946 176 V CB 1.486 33.383 31.823 0.124 0.000 1.003 176 V HN 0.781 nan 8.190 nan 0.000 0.459 177 L N 3.902 125.214 121.223 0.148 0.000 2.352 177 L HA 0.437 4.777 4.340 0.000 0.000 0.272 177 L C 0.126 176.928 176.870 -0.114 0.000 1.109 177 L CA -0.112 54.632 54.840 -0.159 0.000 0.952 177 L CB 0.617 42.531 42.059 -0.242 0.000 1.314 177 L HN 0.779 nan 8.230 nan 0.000 0.427 178 Q N 3.425 123.174 119.800 -0.086 0.000 2.369 178 Q HA 0.337 4.677 4.340 0.000 0.000 0.247 178 Q C 0.319 176.263 176.000 -0.094 0.000 1.083 178 Q CA 0.544 56.314 55.803 -0.056 0.000 0.905 178 Q CB 0.196 28.927 28.738 -0.012 0.000 1.305 178 Q HN 0.744 nan 8.270 nan 0.000 0.465 179 S N 3.538 119.182 115.700 -0.093 0.000 3.477 179 S HA -0.206 4.264 4.470 0.000 0.000 0.426 179 S C -0.249 174.251 174.600 -0.166 0.000 0.874 179 S CA 0.559 58.696 58.200 -0.105 0.000 1.341 179 S CB -1.769 61.388 63.200 -0.073 0.000 0.917 179 S HN 0.910 nan 8.310 nan 0.000 0.607 180 D N -0.503 119.766 120.400 -0.219 0.000 2.882 180 D HA -0.189 4.451 4.640 0.000 0.000 0.229 180 D C -0.102 175.944 176.300 -0.422 0.000 1.167 180 D CA 1.870 55.665 54.000 -0.341 0.000 0.759 180 D CB -1.009 39.588 40.800 -0.340 0.000 1.088 180 D HN 0.854 nan 8.370 nan 0.000 0.425 181 L N -0.633 120.381 121.223 -0.349 0.000 2.466 181 L HA 0.426 4.766 4.340 0.000 0.000 0.258 181 L C -0.364 176.295 176.870 -0.351 0.000 0.973 181 L CA -0.988 53.688 54.840 -0.273 0.000 0.826 181 L CB 1.711 43.700 42.059 -0.118 0.000 1.372 181 L HN -0.241 nan 8.230 nan 0.000 0.409 182 Y N 0.118 120.303 120.300 -0.193 0.000 2.488 182 Y HA 0.721 5.271 4.550 0.000 0.000 0.325 182 Y C 0.455 176.304 175.900 -0.084 0.000 1.204 182 Y CA -0.614 57.310 58.100 -0.293 0.000 1.229 182 Y CB 2.130 40.098 38.460 -0.819 0.000 1.274 182 Y HN 0.453 nan 8.280 nan 0.000 0.493 183 T N 2.598 117.322 114.554 0.283 0.000 3.159 183 T HA 0.642 4.992 4.350 0.000 0.000 0.343 183 T C -1.700 173.171 174.700 0.286 0.000 1.364 183 T CA -0.599 61.683 62.100 0.303 0.000 1.102 183 T CB 0.338 69.321 68.868 0.193 0.000 1.263 183 T HN 0.773 nan 8.240 nan 0.000 0.477 184 L N 1.303 122.688 121.223 0.270 0.000 2.656 184 L HA 1.063 5.403 4.340 0.000 0.000 0.252 184 L C -1.080 175.911 176.870 0.202 0.000 1.129 184 L CA -0.835 54.140 54.840 0.226 0.000 0.962 184 L CB 1.533 43.725 42.059 0.222 0.000 1.565 184 L HN 0.613 nan 8.230 nan 0.000 0.389 185 S N -0.852 114.998 115.700 0.251 0.000 2.588 185 S HA 0.729 5.199 4.470 0.000 0.000 0.269 185 S C -1.346 173.462 174.600 0.345 0.000 1.157 185 S CA -0.564 57.801 58.200 0.274 0.000 0.824 185 S CB 1.634 64.997 63.200 0.272 0.000 1.126 185 S HN 0.818 nan 8.310 nan 0.000 0.464 186 S N 2.015 117.916 115.700 0.335 0.000 2.721 186 S HA 0.510 4.980 4.470 0.000 0.000 0.264 186 S C -0.573 174.286 174.600 0.432 0.000 1.161 186 S CA -0.573 57.837 58.200 0.350 0.000 1.113 186 S CB 0.108 63.516 63.200 0.347 0.000 1.079 186 S HN 0.812 nan 8.310 nan 0.000 0.479 187 S N 3.008 118.861 115.700 0.255 0.000 2.565 187 S HA 0.724 5.194 4.470 0.000 0.000 0.274 187 S C -0.096 174.351 174.600 -0.255 0.000 1.309 187 S CA -0.643 57.599 58.200 0.070 0.000 1.043 187 S CB 1.568 64.869 63.200 0.169 0.000 0.939 187 S HN 0.822 nan 8.310 nan 0.000 0.504 188 V N 2.184 121.742 119.914 -0.592 0.000 2.656 188 V HA 0.643 4.763 4.120 0.000 0.000 0.307 188 V C -0.732 175.048 176.094 -0.522 0.000 1.051 188 V CA -0.288 61.511 62.300 -0.835 0.000 0.893 188 V CB 2.292 33.073 31.823 -1.737 0.000 0.999 188 V HN 1.097 nan 8.190 nan 0.000 0.426 189 T N 6.380 120.709 114.554 -0.374 0.000 2.772 189 T HA 0.597 4.947 4.350 0.000 0.000 0.288 189 T C -0.456 174.123 174.700 -0.201 0.000 0.994 189 T CA -0.312 61.641 62.100 -0.245 0.000 0.951 189 T CB 1.127 69.903 68.868 -0.154 0.000 0.933 189 T HN 0.859 nan 8.240 nan 0.000 0.447 190 V N 2.313 122.125 119.914 -0.169 0.000 2.667 190 V HA 0.623 4.743 4.120 0.000 0.000 0.308 190 V C -2.842 173.244 176.094 -0.014 0.000 1.048 190 V CA -3.428 58.825 62.300 -0.078 0.000 0.928 190 V CB 1.375 33.180 31.823 -0.029 0.000 1.004 190 V HN 0.453 nan 8.190 nan 0.000 0.444 191 P HA 0.213 nan 4.420 nan 0.000 0.266 191 P C 0.989 178.325 177.300 0.060 0.000 1.419 191 P CA 0.459 63.574 63.100 0.025 0.000 1.112 191 P CB 0.533 32.243 31.700 0.017 0.000 1.438 192 S N 1.861 117.606 115.700 0.074 0.000 2.674 192 S HA -0.305 4.165 4.470 0.000 0.000 0.389 192 S C 1.191 175.857 174.600 0.109 0.000 1.310 192 S CA 2.301 60.565 58.200 0.105 0.000 1.629 192 S CB -1.580 61.659 63.200 0.065 0.000 1.500 192 S HN 0.507 nan 8.310 nan 0.000 0.478 193 S N 1.493 117.230 115.700 0.062 0.000 3.544 193 S HA 0.280 4.750 4.470 0.000 0.000 0.227 193 S C 0.982 175.608 174.600 0.044 0.000 1.387 193 S CA 0.482 58.705 58.200 0.038 0.000 1.182 193 S CB -0.435 62.778 63.200 0.021 0.000 1.243 193 S HN 0.796 nan 8.310 nan 0.000 0.467 194 T N -2.109 112.495 114.554 0.083 0.000 3.422 194 T HA 0.052 4.402 4.350 0.000 0.000 0.179 194 T C 1.669 176.447 174.700 0.128 0.000 0.946 194 T CA -0.153 62.005 62.100 0.097 0.000 1.025 194 T CB -0.578 68.357 68.868 0.112 0.000 1.298 194 T HN 0.525 nan 8.240 nan 0.000 0.312 195 W N 3.519 124.817 121.300 -0.003 0.000 2.308 195 W HA 0.014 4.674 4.660 0.000 0.000 0.301 195 W C -1.742 174.786 176.519 0.015 0.000 1.220 195 W CA 1.726 59.076 57.345 0.008 0.000 1.240 195 W CB -2.539 26.922 29.460 0.002 0.000 1.142 195 W HN 0.347 nan 8.180 nan 0.000 0.521 196 P HA -0.048 nan 4.420 nan 0.000 0.228 196 P C 0.590 177.691 177.300 -0.332 0.000 1.151 196 P CA 1.921 64.552 63.100 -0.782 0.000 0.770 196 P CB -0.075 31.249 31.700 -0.626 0.000 0.786 197 S N -1.302 114.298 115.700 -0.168 0.000 2.977 197 S HA 0.223 4.693 4.470 0.000 0.000 0.250 197 S C -0.164 174.427 174.600 -0.015 0.000 1.005 197 S CA -0.287 57.865 58.200 -0.080 0.000 1.081 197 S CB 0.442 63.602 63.200 -0.067 0.000 1.018 197 S HN -0.044 nan 8.310 nan 0.000 0.539 198 E N 1.934 122.148 120.200 0.024 0.000 2.372 198 E HA 0.232 4.582 4.350 0.000 0.000 0.279 198 E C -0.891 175.778 176.600 0.116 0.000 0.946 198 E CA -0.402 56.039 56.400 0.069 0.000 0.769 198 E CB 1.910 31.659 29.700 0.082 0.000 1.230 198 E HN 0.267 nan 8.360 nan 0.000 0.442 199 T N -0.979 113.636 114.554 0.103 0.000 2.761 199 T HA 0.326 4.677 4.350 0.000 0.000 0.287 199 T C 0.310 175.111 174.700 0.168 0.000 0.931 199 T CA -0.497 61.677 62.100 0.125 0.000 1.164 199 T CB -0.208 68.714 68.868 0.090 0.000 0.876 199 T HN 0.115 nan 8.240 nan 0.000 0.534 200 V N 4.170 124.222 119.914 0.230 0.000 2.380 200 V HA 0.401 4.521 4.120 0.000 0.000 0.272 200 V C 0.023 176.331 176.094 0.357 0.000 1.011 200 V CA -0.770 61.705 62.300 0.291 0.000 0.826 200 V CB 1.090 33.067 31.823 0.257 0.000 1.040 200 V HN 1.077 nan 8.190 nan 0.000 0.441 201 T N 2.698 117.433 114.554 0.302 0.000 2.887 201 T HA 0.527 4.877 4.350 0.000 0.000 0.288 201 T C -0.111 174.544 174.700 -0.074 0.000 1.021 201 T CA -0.522 61.664 62.100 0.143 0.000 1.000 201 T CB 1.843 70.747 68.868 0.061 0.000 1.034 201 T HN 0.856 nan 8.240 nan 0.000 0.467 202 c N 1.994 120.351 118.600 -0.405 0.000 2.376 202 c HA 0.769 5.339 4.570 0.000 0.000 0.335 202 c C -0.327 173.494 174.090 -0.449 0.000 1.229 202 c CA -1.144 54.666 56.329 -0.864 0.000 1.867 202 c CB -0.620 41.074 42.510 -1.360 0.000 2.319 202 c HN 0.877 nan 8.230 nan 0.000 0.515 203 N N 2.173 120.632 118.700 -0.403 0.000 2.609 203 N HA 0.447 5.187 4.740 0.000 0.000 0.234 203 N C -0.895 174.470 175.510 -0.242 0.000 1.001 203 N CA -0.443 52.462 53.050 -0.242 0.000 0.926 203 N CB 1.401 39.789 38.487 -0.165 0.000 1.130 203 N HN 0.618 nan 8.380 nan 0.000 0.510 204 V N 1.312 121.092 119.914 -0.224 0.000 2.353 204 V HA 0.578 4.698 4.120 0.000 0.000 0.264 204 V C 0.308 176.313 176.094 -0.149 0.000 1.049 204 V CA -0.740 61.434 62.300 -0.210 0.000 0.896 204 V CB 0.139 31.827 31.823 -0.225 0.000 1.025 204 V HN 0.707 nan 8.190 nan 0.000 0.475 205 A N 4.044 126.789 122.820 -0.125 0.000 2.304 205 A HA 0.621 4.941 4.320 0.000 0.000 0.323 205 A C -0.314 177.261 177.584 -0.015 0.000 1.195 205 A CA -0.478 51.520 52.037 -0.064 0.000 0.826 205 A CB 0.384 19.351 19.000 -0.056 0.000 1.184 205 A HN 0.965 nan 8.150 nan 0.000 0.496 206 H N 4.261 123.265 119.070 -0.110 0.000 2.791 206 H HA 0.292 4.848 4.556 0.000 0.000 0.272 206 H C -2.265 173.039 175.328 -0.039 0.000 1.188 206 H CA -2.085 53.908 56.048 -0.091 0.000 1.436 206 H CB 1.521 31.228 29.762 -0.093 0.000 1.467 206 H HN 0.411 nan 8.280 nan 0.000 0.500 207 P HA -0.212 nan 4.420 nan 0.000 0.216 207 P C 1.444 178.628 177.300 -0.194 0.000 1.153 207 P CA 2.020 65.070 63.100 -0.083 0.000 0.858 207 P CB 0.240 31.923 31.700 -0.028 0.000 0.789 208 A N -0.005 122.614 122.820 -0.336 0.000 1.892 208 A HA -0.223 4.097 4.320 0.000 0.000 0.218 208 A C 2.160 179.530 177.584 -0.356 0.000 1.188 208 A CA 2.676 54.499 52.037 -0.357 0.000 0.631 208 A CB -1.560 17.235 19.000 -0.342 0.000 0.822 208 A HN 0.373 nan 8.150 nan 0.000 0.447 209 S N -1.831 113.530 115.700 -0.565 0.000 2.597 209 S HA 0.296 4.766 4.470 0.000 0.000 0.224 209 S C 0.546 175.073 174.600 -0.123 0.000 0.955 209 S CA 0.682 58.745 58.200 -0.229 0.000 0.933 209 S CB -0.270 62.876 63.200 -0.090 0.000 0.788 209 S HN 0.818 nan 8.310 nan 0.000 0.488 210 S N 1.028 116.645 115.700 -0.138 0.000 3.581 210 S HA -0.132 4.338 4.470 0.000 0.000 0.354 210 S C 0.025 174.600 174.600 -0.040 0.000 1.059 210 S CA 1.077 59.234 58.200 -0.071 0.000 1.060 210 S CB -2.314 60.858 63.200 -0.048 0.000 0.908 210 S HN 0.826 nan 8.310 nan 0.000 0.475 211 T N 1.354 115.890 114.554 -0.030 0.000 2.824 211 T HA 0.639 4.989 4.350 0.000 0.000 0.282 211 T C -0.349 174.350 174.700 -0.003 0.000 0.993 211 T CA -0.737 61.362 62.100 -0.001 0.000 0.967 211 T CB 2.217 71.106 68.868 0.036 0.000 0.960 211 T HN 0.320 nan 8.240 nan 0.000 0.441 212 K N 2.319 122.706 120.400 -0.023 0.000 2.482 212 K HA 0.706 5.026 4.320 0.000 0.000 0.251 212 K C -1.171 175.398 176.600 -0.052 0.000 0.936 212 K CA -0.783 55.479 56.287 -0.042 0.000 0.791 212 K CB 1.753 34.228 32.500 -0.042 0.000 1.213 212 K HN 0.557 nan 8.250 nan 0.000 0.428 213 V N -0.549 119.319 119.914 -0.076 0.000 3.130 213 V HA 0.681 4.801 4.120 0.000 0.000 0.310 213 V C -1.648 174.388 176.094 -0.097 0.000 1.158 213 V CA -0.733 61.521 62.300 -0.077 0.000 1.029 213 V CB 2.200 33.973 31.823 -0.083 0.000 1.057 213 V HN 0.813 nan 8.190 nan 0.000 0.436 214 D N 1.614 121.966 120.400 -0.079 0.000 2.757 214 D HA 0.618 5.258 4.640 0.000 0.000 0.249 214 D C -0.983 175.281 176.300 -0.060 0.000 1.168 214 D CA -0.426 53.523 54.000 -0.085 0.000 0.870 214 D CB 1.857 42.621 40.800 -0.059 0.000 1.411 214 D HN 0.482 nan 8.370 nan 0.000 0.525 215 K N 2.126 122.482 120.400 -0.074 0.000 2.530 215 K HA 0.218 4.538 4.320 0.000 0.000 0.230 215 K C -0.624 175.995 176.600 0.032 0.000 1.002 215 K CA -0.606 55.670 56.287 -0.018 0.000 1.014 215 K CB 1.412 33.899 32.500 -0.021 0.000 1.286 215 K HN 0.318 nan 8.250 nan 0.000 0.480 216 K N 4.163 124.603 120.400 0.067 0.000 2.402 216 K HA 0.085 4.405 4.320 0.000 0.000 0.285 216 K C 0.117 176.828 176.600 0.185 0.000 1.054 216 K CA -0.363 56.000 56.287 0.126 0.000 1.001 216 K CB 0.386 32.950 32.500 0.107 0.000 0.946 216 K HN 0.345 nan 8.250 nan 0.000 0.473 217 I N 6.881 127.608 120.570 0.260 0.000 2.483 217 I HA -0.026 4.144 4.170 0.000 0.000 0.291 217 I C 0.328 176.745 176.117 0.500 0.000 1.112 217 I CA 0.050 61.536 61.300 0.310 0.000 1.350 217 I CB -0.359 37.778 38.000 0.229 0.000 1.419 217 I HN 0.311 nan 8.210 nan 0.000 0.523 218 V N 6.043 126.204 119.914 0.412 0.000 2.581 218 V HA 0.640 4.760 4.120 0.000 0.000 0.303 218 V C -2.507 173.792 176.094 0.341 0.000 1.041 218 V CA -2.466 60.030 62.300 0.326 0.000 0.907 218 V CB 1.343 33.257 31.823 0.151 0.000 0.994 218 V HN 0.460 nan 8.190 nan 0.000 0.442 219 P HA 0.192 nan 4.420 nan 0.000 0.264 219 P C -0.339 177.015 177.300 0.091 0.000 1.193 219 P CA -0.038 63.073 63.100 0.019 0.000 0.763 219 P CB 0.305 31.824 31.700 -0.302 0.000 0.810 220 K N 0.000 120.486 120.400 0.143 0.000 2.780 220 K HA 0.000 4.320 4.320 0.000 0.000 0.191 220 K CA 0.000 56.346 56.287 0.098 0.000 0.838 220 K CB 0.000 32.566 32.500 0.110 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543