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 1w72_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGRSLRL ScAASGFTFD DYAMHWVRQA PGKGLEWVSG DATA SEQUENCE IWNSGSIGYA DSVKGRFTIS RDNAKNSLYL QLRAEDTAVY YcARGRGFHM DATA SEQUENCE DIWGQGTTVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.044 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 V N 3.126 123.069 119.914 0.049 0.000 2.555 2 V HA 0.303 4.423 4.120 0.000 0.000 0.286 2 V C -0.026 176.110 176.094 0.071 0.000 1.044 2 V CA 0.391 62.742 62.300 0.086 0.000 1.026 2 V CB 0.713 32.550 31.823 0.023 0.000 0.981 2 V HN 0.295 nan 8.190 nan 0.000 0.480 3 Q N 4.608 124.474 119.800 0.110 0.000 2.377 3 Q HA 0.699 5.039 4.340 0.000 0.000 0.279 3 Q C -1.615 174.447 176.000 0.104 0.000 1.049 3 Q CA -0.802 55.049 55.803 0.081 0.000 0.825 3 Q CB 3.083 31.851 28.738 0.051 0.000 1.401 3 Q HN 0.575 nan 8.270 nan 0.000 0.404 4 L N 1.728 122.998 121.223 0.078 0.000 2.404 4 L HA 0.633 4.973 4.340 0.000 0.000 0.272 4 L C -1.134 175.769 176.870 0.055 0.000 0.980 4 L CA -0.965 53.912 54.840 0.061 0.000 0.836 4 L CB 2.023 44.110 42.059 0.046 0.000 1.238 4 L HN 0.338 nan 8.230 nan 0.000 0.408 5 V N 2.344 122.278 119.914 0.032 0.000 2.407 5 V HA 0.340 4.460 4.120 0.000 0.000 0.291 5 V C -0.310 175.818 176.094 0.058 0.000 1.018 5 V CA -0.728 61.600 62.300 0.047 0.000 0.842 5 V CB 1.791 33.631 31.823 0.028 0.000 0.996 5 V HN 0.661 nan 8.190 nan 0.000 0.426 6 E N 2.710 122.973 120.200 0.105 0.000 2.283 6 E HA 0.760 5.110 4.350 0.000 0.000 0.271 6 E C -0.047 176.622 176.600 0.114 0.000 1.031 6 E CA -0.264 56.236 56.400 0.167 0.000 0.868 6 E CB 1.631 31.492 29.700 0.269 0.000 1.094 6 E HN 0.856 nan 8.360 nan 0.000 0.401 7 S N -0.320 115.447 115.700 0.111 0.000 2.625 7 S HA 0.730 5.200 4.470 0.000 0.000 0.271 7 S C 0.515 175.125 174.600 0.016 0.000 1.161 7 S CA -0.447 57.783 58.200 0.049 0.000 0.820 7 S CB 1.560 64.780 63.200 0.034 0.000 1.137 7 S HN 0.988 nan 8.310 nan 0.000 0.470 8 G N -0.370 108.416 108.800 -0.022 0.000 2.184 8 G HA2 0.061 4.021 3.960 0.000 0.000 0.206 8 G HA3 0.061 4.021 3.960 0.000 0.000 0.206 8 G C 0.641 175.477 174.900 -0.107 0.000 0.995 8 G CA 0.042 45.103 45.100 -0.064 0.000 0.651 8 G HN 1.569 nan 8.290 nan 0.000 0.511 9 G N -0.136 108.609 108.800 -0.093 0.000 2.594 9 G HA2 0.716 4.676 3.960 0.000 0.000 0.243 9 G HA3 0.716 4.676 3.960 0.000 0.000 0.243 9 G C 0.560 175.400 174.900 -0.100 0.000 1.229 9 G CA 0.855 45.888 45.100 -0.111 0.000 0.843 9 G HN 1.639 nan 8.290 nan 0.000 0.578 10 G N -0.772 107.964 108.800 -0.108 0.000 2.321 10 G HA2 0.428 4.389 3.960 0.000 0.000 0.296 10 G HA3 0.428 4.389 3.960 0.000 0.000 0.296 10 G C -1.612 173.229 174.900 -0.098 0.000 1.287 10 G CA -0.824 44.215 45.100 -0.101 0.000 0.846 10 G HN 0.927 nan 8.290 nan 0.000 0.508 11 L N 0.655 121.820 121.223 -0.098 0.000 2.309 11 L HA 0.832 5.172 4.340 0.000 0.000 0.282 11 L C 0.077 176.905 176.870 -0.071 0.000 1.036 11 L CA -0.873 53.917 54.840 -0.083 0.000 0.806 11 L CB 1.453 43.455 42.059 -0.094 0.000 1.220 11 L HN 0.938 nan 8.230 nan 0.000 0.429 12 V N 1.102 120.983 119.914 -0.055 0.000 3.188 12 V HA 0.513 4.633 4.120 0.000 0.000 0.305 12 V C -0.883 175.197 176.094 -0.023 0.000 1.232 12 V CA -1.002 61.271 62.300 -0.045 0.000 1.043 12 V CB 1.779 33.565 31.823 -0.062 0.000 1.068 12 V HN 0.825 nan 8.190 nan 0.000 0.439 13 Q N 1.202 120.994 119.800 -0.014 0.000 2.312 13 Q HA 0.452 4.792 4.340 0.000 0.000 0.236 13 Q C -2.498 173.504 176.000 0.002 0.000 0.965 13 Q CA -1.701 54.103 55.803 0.001 0.000 0.894 13 Q CB 1.098 29.840 28.738 0.006 0.000 1.225 13 Q HN 0.574 nan 8.270 nan 0.000 0.478 14 P HA -0.110 nan 4.420 nan 0.000 0.265 14 P C 0.455 177.761 177.300 0.010 0.000 1.187 14 P CA 1.278 64.388 63.100 0.017 0.000 0.766 14 P CB 0.339 32.053 31.700 0.024 0.000 0.820 15 G N 1.311 110.118 108.800 0.011 0.000 2.284 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.247 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.247 15 G C 0.587 175.482 174.900 -0.008 0.000 1.012 15 G CA -0.286 44.816 45.100 0.004 0.000 0.618 15 G HN 0.516 nan 8.290 nan 0.000 0.521 16 R N 0.695 121.185 120.500 -0.016 0.000 2.652 16 R HA 0.683 5.023 4.340 0.000 0.000 0.272 16 R C 0.165 176.432 176.300 -0.054 0.000 1.162 16 R CA 0.266 56.345 56.100 -0.035 0.000 1.199 16 R CB 0.558 30.835 30.300 -0.037 0.000 1.166 16 R HN 0.304 nan 8.270 nan 0.000 0.597 17 S N -0.317 115.336 115.700 -0.077 0.000 2.677 17 S HA 0.707 5.178 4.470 0.000 0.000 0.304 17 S C -1.130 173.380 174.600 -0.149 0.000 1.108 17 S CA -0.638 57.492 58.200 -0.117 0.000 0.944 17 S CB 1.748 64.885 63.200 -0.105 0.000 1.127 17 S HN 0.322 nan 8.310 nan 0.000 0.511 18 L N 1.411 122.507 121.223 -0.211 0.000 2.591 18 L HA 0.540 4.880 4.340 0.000 0.000 0.257 18 L C -1.200 175.501 176.870 -0.282 0.000 0.935 18 L CA -0.267 54.433 54.840 -0.233 0.000 0.873 18 L CB 2.026 43.924 42.059 -0.270 0.000 1.397 18 L HN 0.718 nan 8.230 nan 0.000 0.414 19 R N 4.157 124.522 120.500 -0.225 0.000 2.360 19 R HA 0.754 5.094 4.340 0.000 0.000 0.318 19 R C -1.588 174.597 176.300 -0.191 0.000 0.950 19 R CA -0.541 55.435 56.100 -0.207 0.000 0.837 19 R CB 0.837 31.063 30.300 -0.123 0.000 1.165 19 R HN 0.691 nan 8.270 nan 0.000 0.458 20 L N 2.600 123.645 121.223 -0.296 0.000 2.379 20 L HA 0.523 4.863 4.340 0.000 0.000 0.269 20 L C -0.108 176.759 176.870 -0.004 0.000 1.084 20 L CA -0.708 53.972 54.840 -0.266 0.000 0.802 20 L CB 1.871 43.536 42.059 -0.656 0.000 1.175 20 L HN 0.661 nan 8.230 nan 0.000 0.448 21 S N 0.236 116.019 115.700 0.138 0.000 2.599 21 S HA 0.561 5.031 4.470 0.000 0.000 0.287 21 S C -1.282 173.455 174.600 0.228 0.000 1.105 21 S CA -0.604 57.698 58.200 0.171 0.000 0.899 21 S CB 2.243 65.514 63.200 0.117 0.000 1.100 21 S HN 0.717 nan 8.310 nan 0.000 0.482 22 c N 2.459 121.083 118.600 0.041 0.000 2.505 22 c HA 0.791 5.361 4.570 0.000 0.000 0.342 22 c C -0.233 173.763 174.090 -0.156 0.000 1.121 22 c CA -0.365 55.952 56.329 -0.020 0.000 1.306 22 c CB -0.647 41.781 42.510 -0.136 0.000 1.897 22 c HN 1.015 nan 8.230 nan 0.000 0.446 23 A N 4.618 127.367 122.820 -0.118 0.000 2.276 23 A HA 0.794 5.114 4.320 0.000 0.000 0.300 23 A C 0.256 177.748 177.584 -0.154 0.000 1.235 23 A CA 0.211 52.147 52.037 -0.170 0.000 0.867 23 A CB 0.532 19.467 19.000 -0.108 0.000 1.137 23 A HN 1.824 nan 8.150 nan 0.000 0.527 24 A N 2.533 125.189 122.820 -0.273 0.000 2.325 24 A HA 0.866 5.186 4.320 0.000 0.000 0.333 24 A C 0.247 177.690 177.584 -0.235 0.000 1.155 24 A CA 0.139 52.066 52.037 -0.183 0.000 0.814 24 A CB 0.791 19.664 19.000 -0.211 0.000 1.206 24 A HN 2.076 nan 8.150 nan 0.000 0.482 25 S N -0.283 115.358 115.700 -0.097 0.000 2.588 25 S HA 0.716 5.186 4.470 0.000 0.000 0.269 25 S C 0.361 174.982 174.600 0.034 0.000 1.157 25 S CA 0.152 58.288 58.200 -0.106 0.000 0.824 25 S CB 1.059 64.222 63.200 -0.061 0.000 1.126 25 S HN 2.628 nan 8.310 nan 0.000 0.464 26 G N 0.130 108.937 108.800 0.011 0.000 2.176 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.253 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.253 26 G C -0.177 174.845 174.900 0.205 0.000 0.979 26 G CA 0.559 45.722 45.100 0.105 0.000 0.641 26 G HN 2.040 nan 8.290 nan 0.000 0.530 27 F N -2.089 117.844 119.950 -0.028 0.000 2.713 27 F HA 0.702 5.229 4.527 0.000 0.000 0.311 27 F C -0.111 175.719 175.800 0.050 0.000 1.141 27 F CA -0.808 57.174 58.000 -0.031 0.000 0.939 27 F CB 0.610 39.509 39.000 -0.170 0.000 1.325 27 F HN -0.020 nan 8.300 nan 0.000 0.453 28 T N 3.507 118.155 114.554 0.157 0.000 2.978 28 T HA 0.060 4.410 4.350 0.000 0.000 0.278 28 T C 0.733 175.550 174.700 0.195 0.000 0.945 28 T CA 0.086 62.260 62.100 0.124 0.000 1.070 28 T CB -0.561 68.423 68.868 0.195 0.000 0.948 28 T HN 0.584 nan 8.240 nan 0.000 0.617 29 F N 3.840 123.587 119.950 -0.339 0.000 2.063 29 F HA -0.233 4.294 4.527 0.000 0.000 0.298 29 F C 1.934 177.819 175.800 0.142 0.000 1.109 29 F CA 2.148 59.997 58.000 -0.252 0.000 1.212 29 F CB -0.136 38.653 39.000 -0.352 0.000 0.973 29 F HN 0.593 nan 8.300 nan 0.000 0.480 30 D N -1.616 118.880 120.400 0.159 0.000 2.378 30 D HA -0.119 4.521 4.640 0.000 0.000 0.227 30 D C 1.117 177.560 176.300 0.238 0.000 1.012 30 D CA 0.839 54.916 54.000 0.129 0.000 0.905 30 D CB -0.777 40.138 40.800 0.192 0.000 0.895 30 D HN 0.279 nan 8.370 nan 0.000 0.532 31 D N -1.150 119.325 120.400 0.126 0.000 2.350 31 D HA 0.040 4.680 4.640 0.000 0.000 0.213 31 D C -0.446 175.417 176.300 -0.729 0.000 1.031 31 D CA 0.256 54.084 54.000 -0.286 0.000 0.861 31 D CB 0.130 40.634 40.800 -0.493 0.000 0.926 31 D HN 0.327 nan 8.370 nan 0.000 0.520 32 Y N 0.057 120.235 120.300 -0.204 0.000 2.446 32 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 32 Y C 0.465 176.257 175.900 -0.179 0.000 0.984 32 Y CA -1.514 56.448 58.100 -0.230 0.000 1.058 32 Y CB 1.462 39.842 38.460 -0.135 0.000 1.220 32 Y HN -0.245 nan 8.280 nan 0.000 0.455 33 A N 3.958 126.776 122.820 -0.003 0.000 2.425 33 A HA 0.571 4.891 4.320 0.000 0.000 0.242 33 A C -0.354 177.144 177.584 -0.143 0.000 1.077 33 A CA -0.052 51.947 52.037 -0.064 0.000 0.781 33 A CB 0.185 19.167 19.000 -0.030 0.000 1.020 33 A HN 0.655 nan 8.150 nan 0.000 0.494 34 M N 1.290 120.717 119.600 -0.288 0.000 2.572 34 M HA 0.491 4.971 4.480 0.000 0.000 0.299 34 M C -0.703 175.315 176.300 -0.470 0.000 1.205 34 M CA -0.225 54.907 55.300 -0.280 0.000 0.876 34 M CB 1.946 34.424 32.600 -0.204 0.000 1.728 34 M HN 0.838 nan 8.290 nan 0.000 0.458 35 H N -0.651 118.305 119.070 -0.190 0.000 2.985 35 H HA 0.455 5.011 4.556 0.000 0.000 0.360 35 H C -1.683 173.456 175.328 -0.315 0.000 1.221 35 H CA -0.375 55.613 56.048 -0.099 0.000 1.121 35 H CB 1.918 31.693 29.762 0.022 0.000 1.854 35 H HN 0.681 nan 8.280 nan 0.000 0.551 36 W N 0.919 122.331 121.300 0.187 0.000 2.656 36 W HA 0.540 5.200 4.660 0.000 0.000 0.327 36 W C -0.786 175.810 176.519 0.129 0.000 1.041 36 W CA -0.559 56.879 57.345 0.155 0.000 1.229 36 W CB 1.783 31.355 29.460 0.186 0.000 1.397 36 W HN 0.113 nan 8.180 nan 0.000 0.479 37 V N 4.131 124.291 119.914 0.409 0.000 2.709 37 V HA 0.600 4.720 4.120 0.000 0.000 0.308 37 V C -0.250 176.057 176.094 0.355 0.000 1.062 37 V CA -1.292 61.219 62.300 0.352 0.000 0.901 37 V CB 1.826 33.858 31.823 0.349 0.000 1.003 37 V HN 0.604 nan 8.190 nan 0.000 0.425 38 R N 3.183 123.763 120.500 0.134 0.000 2.854 38 R HA 0.828 5.168 4.340 0.000 0.000 0.271 38 R C -1.021 175.297 176.300 0.030 0.000 0.996 38 R CA -0.942 55.071 56.100 -0.146 0.000 0.961 38 R CB 2.349 32.173 30.300 -0.794 0.000 1.182 38 R HN 0.639 nan 8.270 nan 0.000 0.479 39 Q N 1.766 121.569 119.800 0.006 0.000 2.414 39 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 39 Q C -1.312 174.701 176.000 0.021 0.000 0.974 39 Q CA -0.505 55.349 55.803 0.084 0.000 0.723 39 Q CB 2.016 30.894 28.738 0.233 0.000 1.281 39 Q HN 0.848 nan 8.270 nan 0.000 0.470 40 A N 4.733 127.563 122.820 0.015 0.000 2.445 40 A HA 0.429 4.749 4.320 0.000 0.000 0.242 40 A C -2.240 175.366 177.584 0.038 0.000 1.075 40 A CA -0.945 51.107 52.037 0.024 0.000 0.777 40 A CB -0.234 18.784 19.000 0.030 0.000 1.013 40 A HN 0.583 nan 8.150 nan 0.000 0.493 41 P HA 0.127 nan 4.420 nan 0.000 0.260 41 P C 1.064 178.390 177.300 0.044 0.000 1.172 41 P CA 2.016 65.140 63.100 0.041 0.000 0.760 41 P CB 0.286 32.010 31.700 0.039 0.000 0.773 42 G N 1.430 110.257 108.800 0.045 0.000 2.186 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 42 G C 0.388 175.311 174.900 0.038 0.000 0.982 42 G CA 0.466 45.590 45.100 0.042 0.000 0.670 42 G HN 0.489 nan 8.290 nan 0.000 0.533 43 K N -0.136 120.289 120.400 0.041 0.000 2.380 43 K HA 0.741 5.061 4.320 0.000 0.000 0.243 43 K C 1.077 177.702 176.600 0.042 0.000 1.071 43 K CA -0.035 56.276 56.287 0.039 0.000 0.942 43 K CB 0.148 32.672 32.500 0.040 0.000 1.324 43 K HN 0.302 nan 8.250 nan 0.000 0.517 44 G N -0.023 108.803 108.800 0.042 0.000 2.525 44 G HA2 0.492 4.452 3.960 0.000 0.000 0.287 44 G HA3 0.492 4.452 3.960 0.000 0.000 0.287 44 G C -0.498 174.444 174.900 0.070 0.000 1.350 44 G CA -0.716 44.411 45.100 0.045 0.000 1.039 44 G HN 0.252 nan 8.290 nan 0.000 0.513 45 L N 0.007 121.278 121.223 0.080 0.000 2.326 45 L HA 0.442 4.782 4.340 0.000 0.000 0.278 45 L C 0.213 177.172 176.870 0.149 0.000 1.092 45 L CA -0.187 54.735 54.840 0.137 0.000 0.810 45 L CB 1.371 43.519 42.059 0.147 0.000 1.153 45 L HN 0.541 nan 8.230 nan 0.000 0.439 46 E N 2.823 123.127 120.200 0.174 0.000 2.265 46 E HA 0.103 4.453 4.350 0.000 0.000 0.262 46 E C -1.464 175.278 176.600 0.237 0.000 0.889 46 E CA -0.800 55.706 56.400 0.176 0.000 0.789 46 E CB 1.226 30.987 29.700 0.101 0.000 1.221 46 E HN 0.487 nan 8.360 nan 0.000 0.414 47 W N 5.768 127.128 121.300 0.101 0.000 2.223 47 W HA 0.089 4.749 4.660 0.000 0.000 0.334 47 W C -0.253 176.354 176.519 0.145 0.000 1.334 47 W CA 0.155 57.568 57.345 0.113 0.000 1.246 47 W CB 0.842 30.344 29.460 0.070 0.000 1.184 47 W HN 0.394 nan 8.180 nan 0.000 0.563 48 V N 3.700 123.355 119.914 -0.432 0.000 2.602 48 V HA 0.170 4.290 4.120 0.000 0.000 0.235 48 V C 0.479 176.083 176.094 -0.815 0.000 1.087 48 V CA 1.134 63.219 62.300 -0.358 0.000 1.117 48 V CB 0.082 31.968 31.823 0.105 0.000 0.820 48 V HN 0.582 nan 8.190 nan 0.000 0.490 49 S N -1.633 113.582 115.700 -0.809 0.000 2.567 49 S HA 0.695 5.165 4.470 0.000 0.000 0.270 49 S C -0.901 173.685 174.600 -0.023 0.000 1.152 49 S CA 0.097 57.926 58.200 -0.618 0.000 0.835 49 S CB 1.701 64.796 63.200 -0.176 0.000 1.115 49 S HN 0.664 nan 8.310 nan 0.000 0.459 50 G N 1.743 110.641 108.800 0.163 0.000 2.682 50 G HA2 0.738 4.698 3.960 0.000 0.000 0.300 50 G HA3 0.738 4.698 3.960 0.000 0.000 0.300 50 G C -1.428 173.454 174.900 -0.030 0.000 1.391 50 G CA -0.505 44.712 45.100 0.195 0.000 0.990 50 G HN 0.839 nan 8.290 nan 0.000 0.501 51 I N 0.323 120.803 120.570 -0.149 0.000 3.516 51 I HA 0.519 4.689 4.170 0.000 0.000 0.302 51 I C 1.028 177.103 176.117 -0.071 0.000 1.143 51 I CA -1.684 59.574 61.300 -0.069 0.000 1.003 51 I CB 1.946 39.934 38.000 -0.020 0.000 1.347 51 I HN 0.719 nan 8.210 nan 0.000 0.486 52 W N 1.678 122.941 121.300 -0.061 0.000 2.407 52 W HA -0.065 4.595 4.660 0.000 0.000 0.305 52 W C 0.883 177.382 176.519 -0.033 0.000 1.196 52 W CA 1.514 58.815 57.345 -0.073 0.000 1.311 52 W CB -1.417 28.056 29.460 0.022 0.000 1.135 52 W HN 0.624 nan 8.180 nan 0.000 0.514 53 N N 0.073 118.339 118.700 -0.724 0.000 2.234 53 N HA 0.056 4.796 4.740 0.000 0.000 0.227 53 N C 0.241 175.529 175.510 -0.369 0.000 1.151 53 N CA 0.561 53.168 53.050 -0.740 0.000 0.865 53 N CB 0.026 37.671 38.487 -1.403 0.000 1.066 53 N HN 0.048 nan 8.380 nan 0.000 0.515 54 S N -1.883 113.694 115.700 -0.204 0.000 3.127 54 S HA -0.154 4.316 4.470 0.000 0.000 0.281 54 S C 1.237 175.800 174.600 -0.062 0.000 1.293 54 S CA 1.011 59.161 58.200 -0.083 0.000 1.156 54 S CB -1.750 61.423 63.200 -0.045 0.000 1.389 54 S HN 0.754 nan 8.310 nan 0.000 0.672 55 G N 0.045 108.787 108.800 -0.097 0.000 2.471 55 G HA2 0.254 4.214 3.960 0.000 0.000 0.219 55 G HA3 0.254 4.214 3.960 0.000 0.000 0.219 55 G C 0.217 175.135 174.900 0.030 0.000 1.125 55 G CA 1.033 46.111 45.100 -0.037 0.000 0.775 55 G HN 0.735 nan 8.290 nan 0.000 0.548 56 S N -0.919 114.816 115.700 0.058 0.000 2.548 56 S HA 0.703 5.173 4.470 0.000 0.000 0.276 56 S C -1.331 173.309 174.600 0.066 0.000 1.129 56 S CA -0.750 57.495 58.200 0.075 0.000 0.931 56 S CB 1.154 64.414 63.200 0.100 0.000 1.068 56 S HN 0.086 nan 8.310 nan 0.000 0.480 57 I N 2.678 123.283 120.570 0.059 0.000 2.619 57 I HA 0.608 4.779 4.170 0.000 0.000 0.292 57 I C 0.271 176.385 176.117 -0.005 0.000 1.100 57 I CA -0.760 60.540 61.300 -0.000 0.000 1.043 57 I CB 2.446 40.448 38.000 0.003 0.000 1.239 57 I HN 0.736 nan 8.210 nan 0.000 0.420 58 G N 4.160 112.921 108.800 -0.066 0.000 2.519 58 G HA2 0.760 4.720 3.960 0.000 0.000 0.307 58 G HA3 0.760 4.720 3.960 0.000 0.000 0.307 58 G C -2.022 172.695 174.900 -0.305 0.000 1.266 58 G CA -0.377 44.782 45.100 0.098 0.000 0.970 58 G HN 0.425 nan 8.290 nan 0.000 0.481 59 Y N -0.124 120.252 120.300 0.126 0.000 2.492 59 Y HA 0.584 5.134 4.550 0.000 0.000 0.346 59 Y C 0.556 176.368 175.900 -0.147 0.000 0.997 59 Y CA -0.797 57.206 58.100 -0.162 0.000 1.025 59 Y CB 2.396 40.826 38.460 -0.049 0.000 1.263 59 Y HN 0.824 nan 8.280 nan 0.000 0.454 60 A N 1.556 124.238 122.820 -0.231 0.000 2.462 60 A HA 0.106 4.427 4.320 0.000 0.000 0.243 60 A C 0.787 178.397 177.584 0.042 0.000 1.076 60 A CA -0.175 51.868 52.037 0.009 0.000 0.773 60 A CB 0.191 19.154 19.000 -0.061 0.000 1.010 60 A HN 0.903 nan 8.150 nan 0.000 0.493 61 D N 1.279 121.729 120.400 0.084 0.000 2.182 61 D HA -0.160 4.480 4.640 0.000 0.000 0.201 61 D C 2.298 178.583 176.300 -0.026 0.000 0.986 61 D CA 2.018 56.042 54.000 0.041 0.000 0.847 61 D CB -0.193 40.640 40.800 0.055 0.000 0.942 61 D HN 0.706 nan 8.370 nan 0.000 0.467 62 S N -0.072 115.602 115.700 -0.044 0.000 2.442 62 S HA -0.130 4.340 4.470 0.000 0.000 0.236 62 S C 1.891 176.359 174.600 -0.220 0.000 1.007 62 S CA 1.278 59.419 58.200 -0.098 0.000 0.965 62 S CB -0.253 62.900 63.200 -0.078 0.000 0.773 62 S HN 0.250 nan 8.310 nan 0.000 0.504 63 V N -3.275 116.466 119.914 -0.289 0.000 3.432 63 V HA 0.439 4.559 4.120 0.000 0.000 0.298 63 V C 0.153 176.039 176.094 -0.347 0.000 1.464 63 V CA -0.796 61.176 62.300 -0.547 0.000 1.046 63 V CB -0.569 30.668 31.823 -0.978 0.000 0.887 63 V HN 0.141 nan 8.190 nan 0.000 0.441 64 K N 1.682 121.962 120.400 -0.201 0.000 2.489 64 K HA 0.408 4.728 4.320 0.000 0.000 0.278 64 K C 1.372 177.857 176.600 -0.192 0.000 1.000 64 K CA 1.166 57.331 56.287 -0.202 0.000 1.012 64 K CB 0.445 32.901 32.500 -0.073 0.000 0.903 64 K HN 0.704 nan 8.250 nan 0.000 0.485 65 G N 2.566 111.223 108.800 -0.238 0.000 2.234 65 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 65 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 65 G C 0.902 175.742 174.900 -0.100 0.000 0.987 65 G CA 0.544 45.556 45.100 -0.147 0.000 0.625 65 G HN 0.691 nan 8.290 nan 0.000 0.532 66 R N -1.490 118.964 120.500 -0.077 0.000 2.276 66 R HA 0.377 4.718 4.340 0.000 0.000 0.195 66 R C 0.102 176.567 176.300 0.274 0.000 0.908 66 R CA 0.141 56.288 56.100 0.079 0.000 1.083 66 R CB 0.398 30.762 30.300 0.108 0.000 1.182 66 R HN 0.247 nan 8.270 nan 0.000 0.608 67 F N 0.972 120.815 119.950 -0.177 0.000 2.450 67 F HA 0.411 4.938 4.527 0.000 0.000 0.332 67 F C 0.136 175.844 175.800 -0.154 0.000 1.093 67 F CA -0.958 56.967 58.000 -0.126 0.000 1.003 67 F CB 1.990 40.964 39.000 -0.044 0.000 1.151 67 F HN -0.297 nan 8.300 nan 0.000 0.474 68 T N 4.551 119.188 114.554 0.138 0.000 2.881 68 T HA 0.472 4.822 4.350 0.000 0.000 0.291 68 T C -0.452 174.420 174.700 0.286 0.000 0.990 68 T CA -0.397 61.829 62.100 0.210 0.000 0.976 68 T CB 1.375 70.292 68.868 0.082 0.000 0.970 68 T HN 0.480 nan 8.240 nan 0.000 0.438 69 I N 3.413 124.243 120.570 0.434 0.000 2.577 69 I HA 0.691 4.861 4.170 0.000 0.000 0.300 69 I C -0.056 176.221 176.117 0.267 0.000 0.990 69 I CA 0.142 61.633 61.300 0.319 0.000 1.283 69 I CB 0.861 39.016 38.000 0.259 0.000 1.411 69 I HN 0.837 nan 8.210 nan 0.000 0.515 70 S N 6.330 122.212 115.700 0.303 0.000 2.611 70 S HA 0.697 5.167 4.470 0.000 0.000 0.268 70 S C -1.138 173.674 174.600 0.354 0.000 1.156 70 S CA -1.116 57.248 58.200 0.272 0.000 0.817 70 S CB 1.968 65.303 63.200 0.225 0.000 1.122 70 S HN 0.880 nan 8.310 nan 0.000 0.466 71 R N -0.072 120.614 120.500 0.309 0.000 2.668 71 R HA 0.677 5.018 4.340 0.000 0.000 0.272 71 R C -2.329 174.165 176.300 0.323 0.000 1.019 71 R CA -0.672 55.635 56.100 0.346 0.000 0.894 71 R CB 1.591 32.061 30.300 0.283 0.000 1.228 71 R HN 0.572 nan 8.270 nan 0.000 0.460 72 D N 1.681 122.288 120.400 0.345 0.000 2.464 72 D HA 0.214 4.854 4.640 0.000 0.000 0.243 72 D C -0.353 176.075 176.300 0.214 0.000 1.104 72 D CA -0.542 53.607 54.000 0.248 0.000 0.883 72 D CB 1.075 42.040 40.800 0.274 0.000 1.050 72 D HN 0.520 nan 8.370 nan 0.000 0.524 73 N N 2.005 120.848 118.700 0.237 0.000 2.512 73 N HA -0.043 4.697 4.740 0.000 0.000 0.183 73 N C 1.332 176.922 175.510 0.134 0.000 1.073 73 N CA 0.576 53.793 53.050 0.277 0.000 0.911 73 N CB 0.283 38.896 38.487 0.211 0.000 0.964 73 N HN 0.509 nan 8.380 nan 0.000 0.447 74 A N 0.478 123.341 122.820 0.073 0.000 1.903 74 A HA 0.039 4.359 4.320 0.000 0.000 0.213 74 A C 1.816 179.390 177.584 -0.016 0.000 1.185 74 A CA 0.936 52.991 52.037 0.029 0.000 0.628 74 A CB 0.146 19.164 19.000 0.029 0.000 0.830 74 A HN -0.036 nan 8.150 nan 0.000 0.446 75 K N 0.426 120.808 120.400 -0.031 0.000 2.374 75 K HA 0.089 4.410 4.320 0.000 0.000 0.196 75 K C -0.397 176.062 176.600 -0.235 0.000 1.023 75 K CA -0.143 56.093 56.287 -0.086 0.000 1.103 75 K CB -0.120 32.365 32.500 -0.025 0.000 0.848 75 K HN 0.476 nan 8.250 nan 0.000 0.528 76 N N 1.636 120.117 118.700 -0.366 0.000 2.696 76 N HA -0.146 4.594 4.740 0.000 0.000 0.256 76 N C -0.965 173.897 175.510 -1.080 0.000 1.031 76 N CA 1.047 53.518 53.050 -0.965 0.000 0.730 76 N CB -1.582 36.480 38.487 -0.709 0.000 0.894 76 N HN 0.343 nan 8.380 nan 0.000 0.544 77 S N -1.331 113.908 115.700 -0.768 0.000 2.548 77 S HA 0.768 5.238 4.470 0.000 0.000 0.286 77 S C -0.535 173.854 174.600 -0.351 0.000 1.098 77 S CA -1.079 56.780 58.200 -0.568 0.000 0.930 77 S CB 3.033 65.940 63.200 -0.488 0.000 1.070 77 S HN 0.223 nan 8.310 nan 0.000 0.480 78 L N 2.173 123.199 121.223 -0.327 0.000 2.346 78 L HA 0.729 5.069 4.340 0.000 0.000 0.276 78 L C -1.903 174.893 176.870 -0.123 0.000 1.006 78 L CA -0.482 54.327 54.840 -0.052 0.000 0.817 78 L CB 1.091 43.159 42.059 0.015 0.000 1.272 78 L HN 0.853 nan 8.230 nan 0.000 0.421 79 Y N 4.560 125.113 120.300 0.423 0.000 2.536 79 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 79 Y C -0.937 175.121 175.900 0.263 0.000 1.000 79 Y CA -0.909 57.386 58.100 0.325 0.000 1.051 79 Y CB 2.115 40.661 38.460 0.144 0.000 1.259 79 Y HN 0.477 nan 8.280 nan 0.000 0.468 80 L N 2.981 124.229 121.223 0.042 0.000 2.504 80 L HA 0.441 4.781 4.340 0.000 0.000 0.265 80 L C -1.129 175.529 176.870 -0.352 0.000 0.975 80 L CA -0.561 54.077 54.840 -0.337 0.000 0.864 80 L CB 1.354 42.720 42.059 -1.154 0.000 1.212 80 L HN 0.655 nan 8.230 nan 0.000 0.416 81 Q N 4.134 123.803 119.800 -0.218 0.000 2.259 81 Q HA 0.848 5.188 4.340 0.000 0.000 0.249 81 Q C -1.768 174.000 176.000 -0.386 0.000 0.914 81 Q CA 0.139 55.796 55.803 -0.243 0.000 0.904 81 Q CB 1.249 29.911 28.738 -0.126 0.000 1.213 81 Q HN 0.711 nan 8.270 nan 0.000 0.428 82 L N 2.845 124.110 121.223 0.071 0.000 2.643 82 L HA 0.530 4.870 4.340 0.000 0.000 0.256 82 L C -0.892 176.022 176.870 0.074 0.000 0.931 82 L CA -0.633 54.267 54.840 0.100 0.000 0.895 82 L CB 2.283 44.363 42.059 0.036 0.000 1.430 82 L HN 0.630 nan 8.230 nan 0.000 0.419 83 R N 0.406 120.961 120.500 0.090 0.000 2.832 83 R HA 0.696 5.036 4.340 0.000 0.000 0.271 83 R C 0.760 177.100 176.300 0.068 0.000 0.996 83 R CA -0.155 55.982 56.100 0.062 0.000 0.977 83 R CB 1.656 31.985 30.300 0.048 0.000 1.168 83 R HN 0.752 nan 8.270 nan 0.000 0.482 84 A N 1.509 124.362 122.820 0.054 0.000 1.948 84 A HA -0.208 4.113 4.320 0.000 0.000 0.220 84 A C 1.529 179.152 177.584 0.065 0.000 1.177 84 A CA 1.899 53.969 52.037 0.056 0.000 0.636 84 A CB -0.489 18.541 19.000 0.050 0.000 0.815 84 A HN 0.836 nan 8.150 nan 0.000 0.449 85 E N -0.199 120.038 120.200 0.061 0.000 2.511 85 E HA -0.103 4.247 4.350 0.000 0.000 0.196 85 E C -0.018 176.634 176.600 0.086 0.000 1.066 85 E CA 0.803 57.239 56.400 0.061 0.000 0.871 85 E CB -0.323 29.401 29.700 0.041 0.000 0.863 85 E HN 0.534 nan 8.360 nan 0.000 0.520 86 D N 1.494 121.972 120.400 0.130 0.000 2.323 86 D HA -0.018 4.622 4.640 0.000 0.000 0.209 86 D C 0.035 176.504 176.300 0.283 0.000 0.973 86 D CA 0.432 54.577 54.000 0.241 0.000 0.874 86 D CB -0.115 40.881 40.800 0.326 0.000 0.930 86 D HN 0.049 nan 8.370 nan 0.000 0.521 87 T N 1.667 116.325 114.554 0.173 0.000 2.750 87 T HA 0.324 4.674 4.350 0.000 0.000 0.277 87 T C 0.266 175.051 174.700 0.142 0.000 0.996 87 T CA 0.353 62.541 62.100 0.147 0.000 1.195 87 T CB 0.288 69.204 68.868 0.082 0.000 0.963 87 T HN 0.204 nan 8.240 nan 0.000 0.516 88 A N 3.340 126.274 122.820 0.189 0.000 2.490 88 A HA 0.569 4.889 4.320 0.000 0.000 0.292 88 A C -1.052 176.593 177.584 0.103 0.000 1.047 88 A CA -0.848 51.229 52.037 0.067 0.000 0.632 88 A CB 0.729 19.639 19.000 -0.150 0.000 1.323 88 A HN 0.545 nan 8.150 nan 0.000 0.448 89 V N 0.909 120.799 119.914 -0.040 0.000 2.461 89 V HA 0.396 4.516 4.120 0.000 0.000 0.275 89 V C -1.019 174.926 176.094 -0.247 0.000 1.047 89 V CA 0.198 62.426 62.300 -0.120 0.000 0.955 89 V CB 0.505 32.175 31.823 -0.255 0.000 0.988 89 V HN 0.642 nan 8.190 nan 0.000 0.471 90 Y N 4.388 124.586 120.300 -0.170 0.000 2.342 90 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 90 Y C -0.277 175.676 175.900 0.088 0.000 0.965 90 Y CA -0.469 57.654 58.100 0.039 0.000 1.159 90 Y CB 1.174 39.675 38.460 0.068 0.000 1.157 90 Y HN 0.537 nan 8.280 nan 0.000 0.486 91 Y N 1.810 122.392 120.300 0.471 0.000 2.334 91 Y HA 0.407 4.957 4.550 0.000 0.000 0.328 91 Y C 0.204 176.240 175.900 0.226 0.000 1.130 91 Y CA -1.005 57.324 58.100 0.382 0.000 1.163 91 Y CB 1.156 39.890 38.460 0.457 0.000 1.207 91 Y HN 0.559 nan 8.280 nan 0.000 0.471 92 c N 3.329 121.989 118.600 0.099 0.000 2.330 92 c HA 0.924 5.494 4.570 0.000 0.000 0.344 92 c C -0.127 173.797 174.090 -0.277 0.000 1.273 92 c CA -0.273 55.771 56.329 -0.476 0.000 1.879 92 c CB -1.481 40.707 42.510 -0.537 0.000 2.376 92 c HN 0.872 nan 8.230 nan 0.000 0.534 93 A N 6.113 128.681 122.820 -0.420 0.000 2.515 93 A HA 0.791 5.111 4.320 0.000 0.000 0.298 93 A C -0.840 176.548 177.584 -0.327 0.000 1.059 93 A CA -0.674 51.058 52.037 -0.509 0.000 0.698 93 A CB 1.064 19.404 19.000 -1.099 0.000 1.289 93 A HN 0.966 nan 8.150 nan 0.000 0.404 94 R N 1.057 121.370 120.500 -0.312 0.000 2.428 94 R HA 0.537 4.877 4.340 0.000 0.000 0.294 94 R C 0.305 176.521 176.300 -0.140 0.000 1.000 94 R CA 0.050 56.013 56.100 -0.228 0.000 0.960 94 R CB 1.262 31.299 30.300 -0.438 0.000 1.076 94 R HN 0.943 nan 8.270 nan 0.000 0.475 95 G N 2.152 110.968 108.800 0.027 0.000 2.400 95 G HA2 0.147 4.107 3.960 0.000 0.000 0.301 95 G HA3 0.147 4.107 3.960 0.000 0.000 0.301 95 G C 0.277 175.220 174.900 0.072 0.000 1.154 95 G CA -0.622 44.535 45.100 0.095 0.000 0.852 95 G HN 0.723 nan 8.290 nan 0.000 0.511 96 R N 0.729 121.252 120.500 0.040 0.000 2.341 96 R HA 0.007 4.347 4.340 0.000 0.000 0.213 96 R C 1.268 177.581 176.300 0.021 0.000 1.082 96 R CA 0.848 56.978 56.100 0.050 0.000 1.017 96 R CB 0.107 30.415 30.300 0.012 0.000 0.860 96 R HN 0.551 nan 8.270 nan 0.000 0.473 97 G N -1.864 106.911 108.800 -0.042 0.000 2.975 97 G HA2 0.287 4.247 3.960 0.000 0.000 0.291 97 G HA3 0.287 4.247 3.960 0.000 0.000 0.291 97 G C -0.173 174.515 174.900 -0.353 0.000 1.334 97 G CA -0.739 44.231 45.100 -0.217 0.000 0.843 97 G HN -0.060 nan 8.290 nan 0.000 0.548 98 F N -0.373 119.257 119.950 -0.534 0.000 2.293 98 F HA 0.064 4.591 4.527 0.000 0.000 0.300 98 F C 2.415 177.898 175.800 -0.527 0.000 1.086 98 F CA 1.223 58.780 58.000 -0.738 0.000 1.375 98 F CB 0.216 38.377 39.000 -1.398 0.000 1.045 98 F HN 0.314 nan 8.300 nan 0.000 0.516 99 H N -2.103 117.065 119.070 0.163 0.000 2.750 99 H HA 0.329 4.885 4.556 0.000 0.000 0.263 99 H C -0.099 175.295 175.328 0.111 0.000 0.964 99 H CA 0.347 56.490 56.048 0.158 0.000 1.205 99 H CB 0.364 30.197 29.762 0.118 0.000 1.454 99 H HN 0.147 nan 8.280 nan 0.000 0.503 100 M N 2.039 121.592 119.600 -0.077 0.000 2.067 100 M HA 0.127 4.607 4.480 0.000 0.000 0.286 100 M C -0.021 176.291 176.300 0.020 0.000 0.922 100 M CA -0.540 54.670 55.300 -0.150 0.000 0.937 100 M CB 1.894 34.236 32.600 -0.430 0.000 1.550 100 M HN 0.005 nan 8.290 nan 0.000 0.433 101 D N 1.720 122.088 120.400 -0.053 0.000 2.367 101 D HA 0.185 4.825 4.640 0.000 0.000 0.207 101 D C 0.072 176.379 176.300 0.011 0.000 1.034 101 D CA 0.593 54.594 54.000 0.001 0.000 0.861 101 D CB 0.626 41.395 40.800 -0.052 0.000 0.943 101 D HN 0.491 nan 8.370 nan 0.000 0.515 102 I N -0.570 119.955 120.570 -0.075 0.000 2.686 102 I HA 0.424 4.594 4.170 0.000 0.000 0.295 102 I C -1.480 174.628 176.117 -0.014 0.000 1.114 102 I CA -0.965 60.325 61.300 -0.017 0.000 1.038 102 I CB 2.106 39.983 38.000 -0.204 0.000 1.238 102 I HN -0.217 nan 8.210 nan 0.000 0.420 103 W N 3.129 124.374 121.300 -0.092 0.000 2.883 103 W HA 0.672 5.332 4.660 0.000 0.000 0.335 103 W C 0.427 176.948 176.519 0.004 0.000 1.083 103 W CA -0.536 56.776 57.345 -0.054 0.000 1.233 103 W CB 1.621 31.009 29.460 -0.120 0.000 1.412 103 W HN 0.514 nan 8.180 nan 0.000 0.490 104 G N 1.022 109.986 108.800 0.273 0.000 2.611 104 G HA2 0.156 4.116 3.960 0.000 0.000 0.273 104 G HA3 0.156 4.116 3.960 0.000 0.000 0.273 104 G C 0.356 175.474 174.900 0.364 0.000 1.305 104 G CA -0.226 45.022 45.100 0.245 0.000 1.010 104 G HN 0.444 nan 8.290 nan 0.000 0.509 105 Q N -0.414 119.556 119.800 0.283 0.000 2.392 105 Q HA 0.225 4.565 4.340 0.000 0.000 0.203 105 Q C 1.210 177.391 176.000 0.302 0.000 0.917 105 Q CA 0.732 56.712 55.803 0.296 0.000 0.939 105 Q CB 0.412 29.249 28.738 0.164 0.000 1.063 105 Q HN 1.145 nan 8.270 nan 0.000 0.516 106 G N 0.795 109.732 108.800 0.229 0.000 2.712 106 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 106 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 106 G C -0.753 174.154 174.900 0.012 0.000 1.321 106 G CA -0.113 44.968 45.100 -0.032 0.000 0.813 106 G HN 0.110 nan 8.290 nan 0.000 0.599 107 T N 0.292 114.861 114.554 0.025 0.000 2.886 107 T HA 0.713 5.064 4.350 0.000 0.000 0.292 107 T C 0.329 175.048 174.700 0.031 0.000 1.012 107 T CA 0.423 62.543 62.100 0.034 0.000 0.982 107 T CB 1.300 70.201 68.868 0.055 0.000 1.018 107 T HN 0.972 nan 8.240 nan 0.000 0.451 108 T N 3.769 118.327 114.554 0.006 0.000 2.817 108 T HA 0.545 4.895 4.350 0.000 0.000 0.293 108 T C -0.396 174.304 174.700 0.000 0.000 0.964 108 T CA -0.403 61.708 62.100 0.018 0.000 1.085 108 T CB 0.846 69.707 68.868 -0.010 0.000 0.921 108 T HN 0.452 nan 8.240 nan 0.000 0.502 109 V N 3.777 123.720 119.914 0.048 0.000 2.540 109 V HA 0.537 4.657 4.120 0.000 0.000 0.302 109 V C 0.090 176.201 176.094 0.028 0.000 1.035 109 V CA -0.710 61.580 62.300 -0.017 0.000 0.873 109 V CB 2.135 33.891 31.823 -0.111 0.000 0.992 109 V HN 0.956 nan 8.190 nan 0.000 0.428 110 T N 4.024 118.567 114.554 -0.018 0.000 2.848 110 T HA 0.601 4.951 4.350 0.000 0.000 0.285 110 T C -0.686 174.006 174.700 -0.013 0.000 0.995 110 T CA -0.413 61.680 62.100 -0.011 0.000 0.970 110 T CB 1.725 70.566 68.868 -0.045 0.000 0.976 110 T HN 0.336 nan 8.240 nan 0.000 0.441 111 V N 2.946 122.868 119.914 0.013 0.000 2.376 111 V HA 0.791 4.911 4.120 0.000 0.000 0.287 111 V C -0.204 175.904 176.094 0.024 0.000 1.015 111 V CA -0.485 61.824 62.300 0.015 0.000 0.834 111 V CB 1.284 33.129 31.823 0.036 0.000 1.001 111 V HN 0.914 nan 8.190 nan 0.000 0.428 112 S N 2.692 118.404 115.700 0.021 0.000 2.547 112 S HA 0.457 4.927 4.470 0.000 0.000 0.270 112 S C 0.505 175.131 174.600 0.044 0.000 1.150 112 S CA 0.194 58.418 58.200 0.040 0.000 0.850 112 S CB 2.239 65.466 63.200 0.045 0.000 1.118 112 S HN 0.930 nan 8.310 nan 0.000 0.461 113 S N 2.019 117.753 115.700 0.057 0.000 2.540 113 S HA 0.539 5.009 4.470 0.000 0.000 0.218 113 S C 0.794 175.441 174.600 0.078 0.000 0.977 113 S CA 0.178 58.410 58.200 0.055 0.000 0.918 113 S CB -0.012 63.215 63.200 0.045 0.000 0.806 113 S HN 1.112 nan 8.310 nan 0.000 0.496 114 A N 1.704 124.592 122.820 0.114 0.000 2.386 114 A HA 0.598 4.918 4.320 0.000 0.000 0.246 114 A C 0.605 178.294 177.584 0.175 0.000 1.089 114 A CA -0.221 51.919 52.037 0.171 0.000 0.790 114 A CB 0.108 19.286 19.000 0.297 0.000 1.042 114 A HN 0.397 nan 8.150 nan 0.000 0.497 115 S N -0.915 114.897 115.700 0.187 0.000 2.600 115 S HA 0.501 4.971 4.470 0.000 0.000 0.265 115 S C 0.511 175.278 174.600 0.278 0.000 1.325 115 S CA 0.268 58.572 58.200 0.173 0.000 1.002 115 S CB 0.100 63.372 63.200 0.119 0.000 0.921 115 S HN 1.238 nan 8.310 nan 0.000 0.554 116 T N 0.751 115.441 114.554 0.227 0.000 2.932 116 T HA 0.651 5.001 4.350 0.000 0.000 0.289 116 T C -0.963 173.903 174.700 0.276 0.000 1.039 116 T CA -0.952 61.322 62.100 0.290 0.000 1.024 116 T CB 1.471 70.456 68.868 0.195 0.000 1.090 116 T HN 0.581 nan 8.240 nan 0.000 0.496 117 K N 0.927 121.535 120.400 0.346 0.000 2.581 117 K HA 0.545 4.865 4.320 0.000 0.000 0.249 117 K C 0.066 176.777 176.600 0.186 0.000 0.966 117 K CA -0.680 55.745 56.287 0.230 0.000 0.811 117 K CB 1.462 34.072 32.500 0.184 0.000 1.223 117 K HN 0.994 nan 8.250 nan 0.000 0.438 118 G N 4.125 113.009 108.800 0.141 0.000 2.503 118 G HA2 0.331 4.291 3.960 0.000 0.000 0.257 118 G HA3 0.331 4.291 3.960 0.000 0.000 0.257 118 G C -2.358 172.539 174.900 -0.006 0.000 1.214 118 G CA -0.941 44.194 45.100 0.058 0.000 0.839 118 G HN 0.430 nan 8.290 nan 0.000 0.559 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -0.481 176.804 177.300 -0.026 0.000 1.261 119 P CA -0.457 62.649 63.100 0.010 0.000 0.800 119 P CB 1.339 33.028 31.700 -0.018 0.000 1.066 120 S N -0.241 115.451 115.700 -0.013 0.000 2.451 120 S HA 0.467 4.937 4.470 0.000 0.000 0.301 120 S C -0.228 174.210 174.600 -0.271 0.000 1.116 120 S CA -0.585 57.523 58.200 -0.153 0.000 1.093 120 S CB 0.872 64.038 63.200 -0.058 0.000 1.017 120 S HN 0.182 nan 8.310 nan 0.000 0.482 121 V N 3.763 123.380 119.914 -0.495 0.000 2.555 121 V HA 0.649 4.769 4.120 0.000 0.000 0.302 121 V C -1.114 174.572 176.094 -0.680 0.000 1.038 121 V CA -0.652 61.415 62.300 -0.388 0.000 0.887 121 V CB 1.015 32.707 31.823 -0.218 0.000 0.991 121 V HN 0.792 nan 8.190 nan 0.000 0.434 122 F N 4.266 124.228 119.950 0.021 0.000 2.565 122 F HA 0.628 5.155 4.527 0.000 0.000 0.313 122 F C -2.474 173.353 175.800 0.044 0.000 1.091 122 F CA -2.479 55.538 58.000 0.029 0.000 0.915 122 F CB 2.522 41.540 39.000 0.029 0.000 1.208 122 F HN 0.282 nan 8.300 nan 0.000 0.453 123 P HA 0.287 nan 4.420 nan 0.000 0.280 123 P C -1.080 176.326 177.300 0.176 0.000 1.244 123 P CA -0.176 63.036 63.100 0.185 0.000 0.784 123 P CB 1.335 33.128 31.700 0.154 0.000 0.913 124 L N 2.561 123.885 121.223 0.168 0.000 2.294 124 L HA 0.631 4.971 4.340 0.000 0.000 0.283 124 L C 0.405 177.329 176.870 0.089 0.000 1.015 124 L CA -0.721 54.187 54.840 0.113 0.000 0.831 124 L CB 1.388 43.508 42.059 0.101 0.000 1.217 124 L HN 0.378 nan 8.230 nan 0.000 0.420 125 A N 5.554 128.413 122.820 0.064 0.000 2.337 125 A HA 0.920 5.240 4.320 0.000 0.000 0.329 125 A C -2.229 175.367 177.584 0.019 0.000 1.146 125 A CA -1.202 50.863 52.037 0.047 0.000 0.800 125 A CB 0.862 19.898 19.000 0.059 0.000 1.220 125 A HN 0.490 nan 8.150 nan 0.000 0.472 126 P HA 0.498 nan 4.420 nan 0.000 0.286 126 P C 0.169 177.470 177.300 0.001 0.000 1.293 126 P CA 0.153 63.249 63.100 -0.007 0.000 0.770 126 P CB 0.967 32.655 31.700 -0.021 0.000 1.206 127 S N -2.378 113.321 115.700 -0.003 0.000 3.576 127 S HA 0.165 4.635 4.470 0.000 0.000 0.321 127 S C 1.002 175.601 174.600 -0.002 0.000 1.174 127 S CA -0.030 58.171 58.200 0.001 0.000 1.102 127 S CB -0.382 62.819 63.200 0.001 0.000 1.467 127 S HN 0.228 nan 8.310 nan 0.000 0.701 128 S N 1.674 117.373 115.700 -0.001 0.000 2.592 128 S HA -0.006 4.464 4.470 0.000 0.000 0.256 128 S C 1.060 175.657 174.600 -0.005 0.000 0.974 128 S CA 0.636 58.835 58.200 -0.002 0.000 0.963 128 S CB -0.530 62.669 63.200 -0.002 0.000 0.750 128 S HN 0.444 nan 8.310 nan 0.000 0.538 129 K N 1.181 121.576 120.400 -0.008 0.000 2.400 129 K HA 0.229 4.549 4.320 0.000 0.000 0.194 129 K C 1.167 177.759 176.600 -0.013 0.000 1.033 129 K CA 0.050 56.330 56.287 -0.011 0.000 1.021 129 K CB -0.090 32.401 32.500 -0.015 0.000 0.808 129 K HN 0.337 nan 8.250 nan 0.000 0.505 134 S N -0.260 115.438 115.700 -0.004 0.000 2.626 134 S HA 0.043 4.513 4.470 0.000 0.000 0.245 134 S C 1.667 176.266 174.600 -0.003 0.000 0.973 134 S CA 0.799 58.998 58.200 -0.002 0.000 0.959 134 S CB -0.503 62.696 63.200 -0.001 0.000 0.762 134 S HN 1.085 nan 8.310 nan 0.000 0.539 135 G N 0.133 108.930 108.800 -0.004 0.000 3.314 135 G HA2 0.454 4.414 3.960 0.000 0.000 0.238 135 G HA3 0.454 4.414 3.960 0.000 0.000 0.238 135 G C 1.033 175.929 174.900 -0.006 0.000 1.184 135 G CA -0.137 44.961 45.100 -0.005 0.000 0.806 135 G HN 1.181 nan 8.290 nan 0.000 0.536 136 G N 0.005 108.802 108.800 -0.005 0.000 2.175 136 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 136 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 136 G C 0.474 175.368 174.900 -0.010 0.000 0.979 136 G CA 1.106 46.203 45.100 -0.005 0.000 0.663 136 G HN 1.405 nan 8.290 nan 0.000 0.533 137 T N -2.568 111.975 114.554 -0.018 0.000 2.907 137 T HA 0.897 5.247 4.350 0.000 0.000 0.292 137 T C -0.303 174.371 174.700 -0.043 0.000 1.043 137 T CA 0.153 62.233 62.100 -0.033 0.000 1.003 137 T CB 2.570 71.416 68.868 -0.037 0.000 1.084 137 T HN 1.719 nan 8.240 nan 0.000 0.483 138 A N 0.937 123.715 122.820 -0.070 0.000 2.386 138 A HA 0.894 5.215 4.320 0.000 0.000 0.311 138 A C -0.225 177.280 177.584 -0.131 0.000 1.068 138 A CA -0.976 51.011 52.037 -0.084 0.000 0.743 138 A CB 1.249 20.201 19.000 -0.080 0.000 1.258 138 A HN 1.474 nan 8.150 nan 0.000 0.429 139 A N 2.462 125.215 122.820 -0.112 0.000 2.249 139 A HA 0.666 4.986 4.320 0.000 0.000 0.314 139 A C -0.390 177.105 177.584 -0.149 0.000 1.290 139 A CA -0.290 51.665 52.037 -0.136 0.000 0.893 139 A CB -0.118 18.834 19.000 -0.081 0.000 1.165 139 A HN 0.789 nan 8.150 nan 0.000 0.530 140 L N 2.202 123.276 121.223 -0.248 0.000 2.334 140 L HA 0.918 5.258 4.340 0.000 0.000 0.270 140 L C 0.704 177.490 176.870 -0.139 0.000 1.018 140 L CA -0.637 54.086 54.840 -0.196 0.000 0.811 140 L CB 2.110 43.977 42.059 -0.320 0.000 1.271 140 L HN 0.820 nan 8.230 nan 0.000 0.443 141 G N -0.349 108.521 108.800 0.116 0.000 2.600 141 G HA2 0.534 4.495 3.960 0.000 0.000 0.293 141 G HA3 0.534 4.495 3.960 0.000 0.000 0.293 141 G C -2.211 172.953 174.900 0.440 0.000 1.408 141 G CA -0.343 44.965 45.100 0.347 0.000 0.782 141 G HN 0.591 nan 8.290 nan 0.000 0.482 142 c N -0.231 118.607 118.600 0.396 0.000 2.482 142 c HA 0.652 5.222 4.570 0.000 0.000 0.317 142 c C -0.436 173.761 174.090 0.178 0.000 1.197 142 c CA -0.604 55.853 56.329 0.214 0.000 1.432 142 c CB 0.736 43.273 42.510 0.046 0.000 2.062 142 c HN 0.773 nan 8.230 nan 0.000 0.471 143 L N 5.031 126.365 121.223 0.185 0.000 2.257 143 L HA 0.638 4.978 4.340 0.000 0.000 0.290 143 L C -0.513 176.480 176.870 0.204 0.000 1.044 143 L CA 0.300 55.258 54.840 0.196 0.000 0.810 143 L CB 0.869 43.063 42.059 0.226 0.000 1.193 143 L HN 0.515 nan 8.230 nan 0.000 0.425 144 V N 5.967 125.987 119.914 0.176 0.000 2.311 144 V HA 0.428 4.548 4.120 0.000 0.000 0.275 144 V C 0.194 176.452 176.094 0.273 0.000 1.022 144 V CA -0.652 61.745 62.300 0.161 0.000 0.830 144 V CB 0.801 32.676 31.823 0.088 0.000 1.012 144 V HN 0.718 nan 8.190 nan 0.000 0.452 145 K N 2.720 123.271 120.400 0.251 0.000 2.156 145 K HA 0.400 4.721 4.320 0.000 0.000 0.254 145 K C -0.464 176.262 176.600 0.210 0.000 0.950 145 K CA -0.594 55.837 56.287 0.241 0.000 0.849 145 K CB 0.989 33.665 32.500 0.293 0.000 1.100 145 K HN 0.690 nan 8.250 nan 0.000 0.434 146 D N 2.086 122.555 120.400 0.115 0.000 2.697 146 D HA -0.228 4.412 4.640 0.000 0.000 0.238 146 D C -0.986 175.371 176.300 0.095 0.000 1.152 146 D CA 1.192 55.227 54.000 0.058 0.000 0.666 146 D CB -1.414 39.428 40.800 0.070 0.000 1.037 146 D HN 0.459 nan 8.370 nan 0.000 0.423 147 Y N -1.609 118.724 120.300 0.054 0.000 2.621 147 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 147 Y C -0.679 175.361 175.900 0.235 0.000 1.074 147 Y CA -1.736 56.337 58.100 -0.044 0.000 1.149 147 Y CB 1.499 39.714 38.460 -0.408 0.000 1.302 147 Y HN -0.045 nan 8.280 nan 0.000 0.501 148 F N 2.425 122.514 119.950 0.232 0.000 2.669 148 F HA 0.542 5.069 4.527 0.000 0.000 0.315 148 F C -3.000 173.056 175.800 0.427 0.000 1.109 148 F CA -1.923 56.278 58.000 0.335 0.000 1.028 148 F CB 2.053 41.172 39.000 0.198 0.000 1.287 148 F HN 0.454 nan 8.300 nan 0.000 0.452 149 P HA 0.224 nan 4.420 nan 0.000 0.312 149 P C -0.955 176.312 177.300 -0.055 0.000 1.308 149 P CA -0.186 62.491 63.100 -0.706 0.000 0.743 149 P CB 0.915 32.118 31.700 -0.828 0.000 1.364 150 E N 0.124 120.128 120.200 -0.328 0.000 2.408 150 E HA 0.200 4.550 4.350 0.000 0.000 0.259 150 E C -1.799 174.737 176.600 -0.106 0.000 1.110 150 E CA -0.948 55.349 56.400 -0.172 0.000 0.929 150 E CB -0.326 29.149 29.700 -0.376 0.000 0.971 150 E HN 0.449 nan 8.360 nan 0.000 0.438 151 P HA 0.359 nan 4.420 nan 0.000 0.293 151 P C -1.065 176.212 177.300 -0.039 0.000 1.303 151 P CA -0.669 62.416 63.100 -0.025 0.000 0.972 151 P CB 1.496 33.168 31.700 -0.046 0.000 1.377 152 V N 0.316 120.156 119.914 -0.124 0.000 2.581 152 V HA 0.543 4.663 4.120 0.000 0.000 0.303 152 V C 0.458 176.488 176.094 -0.107 0.000 1.041 152 V CA -0.250 61.926 62.300 -0.207 0.000 0.907 152 V CB 1.795 33.293 31.823 -0.543 0.000 0.994 152 V HN 0.842 nan 8.190 nan 0.000 0.442 153 T N 1.524 116.025 114.554 -0.089 0.000 2.918 153 T HA 0.895 5.245 4.350 0.000 0.000 0.286 153 T C -0.633 174.029 174.700 -0.064 0.000 1.026 153 T CA -0.634 61.436 62.100 -0.050 0.000 1.031 153 T CB 1.929 70.773 68.868 -0.040 0.000 1.046 153 T HN 0.383 nan 8.240 nan 0.000 0.479 163 S N -0.227 115.510 115.700 0.062 0.000 3.698 163 S HA -0.122 4.348 4.470 0.000 0.000 0.338 163 S C 1.192 175.825 174.600 0.054 0.000 1.089 163 S CA 1.523 59.744 58.200 0.036 0.000 0.991 163 S CB -1.564 61.648 63.200 0.020 0.000 0.909 163 S HN 1.164 nan 8.310 nan 0.000 0.485 164 G N -0.504 108.349 108.800 0.089 0.000 2.143 164 G HA2 -0.099 3.861 3.960 0.000 0.000 0.249 164 G HA3 -0.099 3.861 3.960 0.000 0.000 0.249 164 G C 0.772 175.726 174.900 0.089 0.000 0.981 164 G CA 0.822 45.977 45.100 0.090 0.000 0.665 164 G HN 1.744 nan 8.290 nan 0.000 0.528 165 A N -0.471 122.408 122.820 0.099 0.000 2.067 165 A HA 0.542 4.862 4.320 0.000 0.000 0.217 165 A C 1.344 178.986 177.584 0.097 0.000 1.156 165 A CA 0.693 52.780 52.037 0.084 0.000 0.683 165 A CB -0.003 19.041 19.000 0.072 0.000 0.808 165 A HN 0.702 nan 8.150 nan 0.000 0.455 166 L N 0.251 121.556 121.223 0.137 0.000 2.361 166 L HA 0.112 4.452 4.340 0.000 0.000 0.278 166 L C 1.522 178.441 176.870 0.082 0.000 1.113 166 L CA -0.111 54.804 54.840 0.125 0.000 0.849 166 L CB 0.962 43.116 42.059 0.159 0.000 1.155 166 L HN 0.203 nan 8.230 nan 0.000 0.452 167 T N 0.564 115.152 114.554 0.058 0.000 3.113 167 T HA 0.031 4.381 4.350 0.000 0.000 0.256 167 T C 0.605 175.319 174.700 0.022 0.000 1.131 167 T CA 0.700 62.822 62.100 0.038 0.000 1.074 167 T CB -0.021 68.866 68.868 0.031 0.000 0.944 167 T HN 0.831 nan 8.240 nan 0.000 0.516 168 S N -1.768 113.940 115.700 0.013 0.000 2.636 168 S HA 0.616 5.086 4.470 0.000 0.000 0.266 168 S C 0.093 174.673 174.600 -0.033 0.000 1.147 168 S CA -0.168 58.027 58.200 -0.008 0.000 0.815 168 S CB 0.949 64.144 63.200 -0.010 0.000 1.119 168 S HN 1.035 nan 8.310 nan 0.000 0.470 172 H N 2.133 121.226 119.070 0.038 0.000 3.177 172 H HA 0.504 5.060 4.556 0.000 0.000 0.314 172 H C -0.736 174.660 175.328 0.114 0.000 1.059 172 H CA -0.274 55.768 56.048 -0.010 0.000 1.515 172 H CB 1.369 31.069 29.762 -0.104 0.000 1.672 172 H HN 0.647 nan 8.280 nan 0.000 0.514 173 T N 5.612 120.375 114.554 0.349 0.000 2.749 173 T HA 0.160 4.510 4.350 0.000 0.000 0.295 173 T C -0.119 174.737 174.700 0.260 0.000 0.936 173 T CA -0.098 62.193 62.100 0.319 0.000 1.060 173 T CB 0.038 69.045 68.868 0.232 0.000 0.904 173 T HN 0.270 nan 8.240 nan 0.000 0.500 174 F N 3.686 123.697 119.950 0.101 0.000 2.371 174 F HA 0.379 4.906 4.527 0.000 0.000 0.329 174 F C -1.574 174.290 175.800 0.106 0.000 1.107 174 F CA -2.455 55.579 58.000 0.057 0.000 1.137 174 F CB 0.443 39.413 39.000 -0.051 0.000 1.214 174 F HN 0.354 nan 8.300 nan 0.000 0.536 175 P HA 0.099 nan 4.420 nan 0.000 0.266 175 P C -0.969 176.468 177.300 0.229 0.000 1.195 175 P CA -0.223 63.000 63.100 0.204 0.000 0.768 175 P CB 0.422 32.222 31.700 0.166 0.000 0.838 176 A N 2.904 125.855 122.820 0.218 0.000 2.386 176 A HA 0.332 4.652 4.320 0.000 0.000 0.248 176 A C -0.105 177.621 177.584 0.238 0.000 1.082 176 A CA -0.361 51.828 52.037 0.253 0.000 0.789 176 A CB 0.291 19.466 19.000 0.293 0.000 1.025 176 A HN 0.451 nan 8.150 nan 0.000 0.490 177 V N 2.960 122.994 119.914 0.201 0.000 2.481 177 V HA 0.489 4.609 4.120 0.000 0.000 0.286 177 V C -0.493 175.660 176.094 0.098 0.000 1.042 177 V CA -0.724 61.656 62.300 0.132 0.000 0.928 177 V CB 1.248 33.110 31.823 0.066 0.000 0.986 177 V HN 0.869 nan 8.190 nan 0.000 0.462 178 L N 7.184 128.416 121.223 0.016 0.000 2.265 178 L HA 0.468 4.808 4.340 0.000 0.000 0.288 178 L C 0.149 176.916 176.870 -0.172 0.000 1.058 178 L CA 0.517 55.207 54.840 -0.250 0.000 0.809 178 L CB 1.060 42.985 42.059 -0.223 0.000 1.179 178 L HN 0.772 nan 8.230 nan 0.000 0.429 179 Q N 2.682 122.355 119.800 -0.213 0.000 2.221 179 Q HA 0.428 4.768 4.340 0.000 0.000 0.242 179 Q C 0.365 176.284 176.000 -0.135 0.000 0.940 179 Q CA -0.798 54.925 55.803 -0.134 0.000 0.896 179 Q CB 1.150 29.816 28.738 -0.120 0.000 1.226 179 Q HN 0.785 nan 8.270 nan 0.000 0.463 183 G N 1.644 110.321 108.800 -0.206 0.000 2.213 183 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 183 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 183 G C -0.069 174.632 174.900 -0.332 0.000 0.991 183 G CA 0.126 45.059 45.100 -0.279 0.000 0.629 183 G HN 0.704 nan 8.290 nan 0.000 0.517 184 L N 0.008 121.078 121.223 -0.255 0.000 2.439 184 L HA 0.698 5.038 4.340 0.000 0.000 0.259 184 L C 0.620 177.292 176.870 -0.330 0.000 1.129 184 L CA -1.301 53.437 54.840 -0.170 0.000 0.803 184 L CB 0.553 42.556 42.059 -0.093 0.000 1.161 184 L HN 0.108 nan 8.230 nan 0.000 0.462 185 Y N -0.597 119.529 120.300 -0.290 0.000 2.488 185 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 185 Y C 0.271 175.845 175.900 -0.543 0.000 1.204 185 Y CA -0.410 57.414 58.100 -0.459 0.000 1.229 185 Y CB 1.982 40.014 38.460 -0.713 0.000 1.274 185 Y HN 0.449 nan 8.280 nan 0.000 0.493 186 S N 1.640 117.306 115.700 -0.056 0.000 2.546 186 S HA 0.773 5.243 4.470 0.000 0.000 0.274 186 S C -1.706 173.045 174.600 0.251 0.000 1.121 186 S CA -0.726 57.547 58.200 0.121 0.000 0.887 186 S CB 1.828 65.083 63.200 0.092 0.000 1.094 186 S HN 0.519 nan 8.310 nan 0.000 0.474 187 L N -0.740 120.683 121.223 0.333 0.000 2.502 187 L HA 0.996 5.336 4.340 0.000 0.000 0.253 187 L C -0.829 176.161 176.870 0.200 0.000 1.070 187 L CA -0.512 54.486 54.840 0.263 0.000 0.871 187 L CB 1.346 43.590 42.059 0.308 0.000 1.487 187 L HN 0.496 nan 8.230 nan 0.000 0.408 188 S N -0.178 115.628 115.700 0.178 0.000 2.549 188 S HA 0.801 5.271 4.470 0.000 0.000 0.280 188 S C -1.133 173.621 174.600 0.256 0.000 1.109 188 S CA -0.608 57.685 58.200 0.157 0.000 0.905 188 S CB 1.691 64.912 63.200 0.034 0.000 1.081 188 S HN 0.877 nan 8.310 nan 0.000 0.477 189 S N 1.530 117.408 115.700 0.297 0.000 2.519 189 S HA 0.714 5.184 4.470 0.000 0.000 0.309 189 S C -0.984 173.894 174.600 0.462 0.000 1.100 189 S CA -0.528 57.930 58.200 0.430 0.000 1.059 189 S CB 1.135 64.621 63.200 0.477 0.000 1.008 189 S HN 0.603 nan 8.310 nan 0.000 0.478 190 V N 5.320 125.441 119.914 0.345 0.000 2.715 190 V HA 0.897 5.017 4.120 0.000 0.000 0.310 190 V C -0.926 175.103 176.094 -0.110 0.000 1.054 190 V CA -0.418 61.954 62.300 0.119 0.000 0.928 190 V CB 1.904 33.789 31.823 0.103 0.000 1.007 190 V HN 0.743 nan 8.190 nan 0.000 0.437 191 V N 5.307 124.947 119.914 -0.458 0.000 2.623 191 V HA 0.598 4.718 4.120 0.000 0.000 0.304 191 V C -0.127 175.698 176.094 -0.448 0.000 1.054 191 V CA -0.057 61.877 62.300 -0.610 0.000 0.882 191 V CB 2.500 33.560 31.823 -1.272 0.000 1.002 191 V HN 1.047 nan 8.190 nan 0.000 0.424 192 T N 6.645 121.032 114.554 -0.277 0.000 2.771 192 T HA 0.625 4.975 4.350 0.000 0.000 0.291 192 T C -0.289 174.279 174.700 -0.219 0.000 0.954 192 T CA -0.019 61.959 62.100 -0.203 0.000 1.045 192 T CB 1.085 69.892 68.868 -0.102 0.000 0.917 192 T HN 1.098 nan 8.240 nan 0.000 0.484 193 V N 1.949 121.725 119.914 -0.231 0.000 3.160 193 V HA 0.824 4.944 4.120 0.000 0.000 0.310 193 V C -3.098 172.943 176.094 -0.089 0.000 1.181 193 V CA -3.334 58.849 62.300 -0.194 0.000 1.047 193 V CB 1.863 33.432 31.823 -0.423 0.000 1.068 193 V HN 0.460 nan 8.190 nan 0.000 0.441 194 P HA 0.346 nan 4.420 nan 0.000 0.271 194 P C 0.656 177.965 177.300 0.014 0.000 1.216 194 P CA 0.179 63.284 63.100 0.008 0.000 0.771 194 P CB 1.197 32.919 31.700 0.036 0.000 0.864 195 S N 1.866 117.568 115.700 0.003 0.000 2.370 195 S HA -0.158 4.312 4.470 0.000 0.000 0.226 195 S C 1.812 176.429 174.600 0.029 0.000 1.033 195 S CA 2.002 60.208 58.200 0.009 0.000 1.011 195 S CB -0.862 62.339 63.200 0.002 0.000 0.852 195 S HN 0.693 nan 8.310 nan 0.000 0.457 196 S N 1.705 117.422 115.700 0.029 0.000 2.500 196 S HA -0.064 4.406 4.470 0.000 0.000 0.239 196 S C 1.732 176.360 174.600 0.048 0.000 0.989 196 S CA 1.062 59.281 58.200 0.032 0.000 0.951 196 S CB -0.492 62.723 63.200 0.024 0.000 0.759 196 S HN 0.601 nan 8.310 nan 0.000 0.523 197 S N 0.569 116.313 115.700 0.074 0.000 2.501 197 S HA 0.255 4.726 4.470 0.000 0.000 0.220 197 S C 0.426 175.106 174.600 0.134 0.000 0.997 197 S CA -0.470 57.793 58.200 0.105 0.000 0.919 197 S CB -0.608 62.693 63.200 0.169 0.000 0.778 197 S HN 0.282 nan 8.310 nan 0.000 0.523 198 L N 2.961 124.265 121.223 0.135 0.000 2.534 198 L HA 0.428 4.768 4.340 0.000 0.000 0.271 198 L C 1.609 178.529 176.870 0.082 0.000 1.178 198 L CA 1.501 56.422 54.840 0.134 0.000 0.907 198 L CB -0.510 41.603 42.059 0.090 0.000 1.164 198 L HN 0.548 nan 8.230 nan 0.000 0.482 199 G N 2.004 110.847 108.800 0.073 0.000 2.217 199 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 199 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 199 G C 0.591 175.504 174.900 0.022 0.000 0.990 199 G CA 0.248 45.373 45.100 0.041 0.000 0.627 199 G HN 0.640 nan 8.290 nan 0.000 0.522 206 Y N 2.209 122.588 120.300 0.133 0.000 2.350 206 Y HA 0.780 5.330 4.550 0.000 0.000 0.338 206 Y C 0.095 176.165 175.900 0.283 0.000 0.961 206 Y CA -1.235 57.007 58.100 0.238 0.000 1.100 206 Y CB 1.401 39.998 38.460 0.228 0.000 1.179 206 Y HN 0.484 nan 8.280 nan 0.000 0.454 207 I N 3.772 124.598 120.570 0.426 0.000 2.500 207 I HA 0.307 4.477 4.170 0.000 0.000 0.286 207 I C -0.697 175.353 176.117 -0.111 0.000 1.063 207 I CA -0.872 60.517 61.300 0.149 0.000 1.062 207 I CB 1.303 39.337 38.000 0.057 0.000 1.223 207 I HN 0.687 nan 8.210 nan 0.000 0.435 208 c N 2.917 121.173 118.600 -0.574 0.000 2.527 208 c HA 0.532 5.102 4.570 0.000 0.000 0.396 208 c C 0.061 173.844 174.090 -0.511 0.000 1.289 208 c CA -0.691 54.973 56.329 -1.108 0.000 2.047 208 c CB -0.627 41.030 42.510 -1.423 0.000 2.568 208 c HN 0.797 nan 8.230 nan 0.000 0.573 209 N N 1.889 120.327 118.700 -0.435 0.000 2.469 209 N HA 0.533 5.273 4.740 0.000 0.000 0.253 209 N C -1.038 174.336 175.510 -0.227 0.000 0.970 209 N CA -0.458 52.447 53.050 -0.241 0.000 0.940 209 N CB 1.652 40.045 38.487 -0.155 0.000 1.128 209 N HN 0.640 nan 8.380 nan 0.000 0.503 210 V N 2.300 122.102 119.914 -0.187 0.000 2.370 210 V HA 0.313 4.433 4.120 0.000 0.000 0.283 210 V C -0.137 175.889 176.094 -0.113 0.000 1.023 210 V CA -0.781 61.424 62.300 -0.158 0.000 0.857 210 V CB 1.095 32.823 31.823 -0.159 0.000 0.985 210 V HN 0.743 nan 8.190 nan 0.000 0.443 211 N N 2.936 121.576 118.700 -0.099 0.000 2.483 211 N HA 0.283 5.023 4.740 0.000 0.000 0.267 211 N C -0.833 174.644 175.510 -0.055 0.000 0.998 211 N CA -0.513 52.494 53.050 -0.071 0.000 0.918 211 N CB 0.681 39.126 38.487 -0.070 0.000 1.215 211 N HN 0.877 nan 8.380 nan 0.000 0.500 212 H N 4.269 123.250 119.070 -0.149 0.000 2.572 212 H HA 0.167 4.723 4.556 0.000 0.000 0.248 212 H C 0.357 175.627 175.328 -0.095 0.000 1.397 212 H CA -0.279 55.672 56.048 -0.161 0.000 1.319 212 H CB 0.696 30.351 29.762 -0.178 0.000 1.452 212 H HN 0.610 nan 8.280 nan 0.000 0.535 213 K N 2.588 122.829 120.400 -0.265 0.000 2.074 213 K HA -0.114 4.206 4.320 0.000 0.000 0.209 213 K C -0.965 175.456 176.600 -0.298 0.000 1.048 213 K CA 1.425 57.575 56.287 -0.227 0.000 0.926 213 K CB -0.623 31.777 32.500 -0.167 0.000 0.713 213 K HN 0.455 nan 8.250 nan 0.000 0.444 214 P HA -0.193 nan 4.420 nan 0.000 0.216 214 P C 1.025 178.193 177.300 -0.221 0.000 1.150 214 P CA 1.667 64.540 63.100 -0.379 0.000 0.843 214 P CB 0.048 31.451 31.700 -0.496 0.000 0.787 215 S N -3.453 112.120 115.700 -0.213 0.000 2.554 215 S HA 0.141 4.611 4.470 0.000 0.000 0.226 215 S C 0.502 175.117 174.600 0.026 0.000 0.980 215 S CA -0.344 57.886 58.200 0.051 0.000 0.939 215 S CB -0.895 62.482 63.200 0.296 0.000 0.832 215 S HN -0.044 nan 8.310 nan 0.000 0.486 216 N N 1.136 119.814 118.700 -0.037 0.000 2.740 216 N HA -0.117 4.623 4.740 0.000 0.000 0.248 216 N C -1.040 174.469 175.510 -0.002 0.000 1.062 216 N CA 1.260 54.294 53.050 -0.027 0.000 0.704 216 N CB -2.024 36.450 38.487 -0.020 0.000 0.968 216 N HN 0.521 nan 8.380 nan 0.000 0.547 217 T N 0.914 115.480 114.554 0.021 0.000 2.779 217 T HA 0.475 4.825 4.350 0.000 0.000 0.280 217 T C 0.295 174.995 174.700 -0.001 0.000 0.987 217 T CA -0.449 61.669 62.100 0.030 0.000 0.966 217 T CB 1.710 70.632 68.868 0.089 0.000 0.933 217 T HN 0.015 nan 8.240 nan 0.000 0.442 218 K N 2.342 122.728 120.400 -0.024 0.000 2.471 218 K HA 0.695 5.015 4.320 0.000 0.000 0.252 218 K C -1.404 175.161 176.600 -0.057 0.000 0.938 218 K CA -0.759 55.501 56.287 -0.045 0.000 0.796 218 K CB 2.358 34.831 32.500 -0.045 0.000 1.161 218 K HN 0.281 nan 8.250 nan 0.000 0.425 219 V N 2.553 122.419 119.914 -0.080 0.000 2.577 219 V HA 0.259 4.379 4.120 0.000 0.000 0.303 219 V C -1.008 175.018 176.094 -0.113 0.000 1.042 219 V CA -0.982 61.262 62.300 -0.093 0.000 0.872 219 V CB 1.944 33.700 31.823 -0.111 0.000 0.998 219 V HN 0.706 nan 8.190 nan 0.000 0.423 220 D N 3.728 124.069 120.400 -0.098 0.000 2.233 220 D HA 0.484 5.124 4.640 0.000 0.000 0.240 220 D C -0.321 175.922 176.300 -0.094 0.000 1.074 220 D CA -0.395 53.543 54.000 -0.103 0.000 0.838 220 D CB 2.236 42.993 40.800 -0.071 0.000 1.124 220 D HN 0.475 nan 8.370 nan 0.000 0.475 221 K N 2.158 122.490 120.400 -0.113 0.000 2.535 221 K HA 0.227 4.547 4.320 0.000 0.000 0.253 221 K C -0.304 176.285 176.600 -0.019 0.000 0.953 221 K CA -0.768 55.476 56.287 -0.071 0.000 0.863 221 K CB 1.446 33.893 32.500 -0.088 0.000 1.111 221 K HN 0.140 nan 8.250 nan 0.000 0.431 226 E N 5.527 125.816 120.200 0.149 0.000 2.222 226 E HA 0.584 4.934 4.350 0.000 0.000 0.272 226 E C -2.482 174.179 176.600 0.102 0.000 0.982 226 E CA -1.967 54.509 56.400 0.126 0.000 0.842 226 E CB 1.935 31.690 29.700 0.092 0.000 1.144 226 E HN 0.455 nan 8.360 nan 0.000 0.397 227 P HA 0.057 nan 4.420 nan 0.000 0.276 227 P C -0.784 176.547 177.300 0.053 0.000 1.235 227 P CA 0.040 63.178 63.100 0.064 0.000 0.772 227 P CB 0.874 32.609 31.700 0.059 0.000 0.871 228 K N 0.000 120.426 120.400 0.043 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.309 56.287 0.036 0.000 0.838 228 K CB 0.000 32.520 32.500 0.033 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543