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 1k22_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.660 125.609 119.914 0.059 0.000 2.472 17 V HA 0.456 4.542 4.120 -0.056 0.000 0.290 17 V C 0.736 176.862 176.094 0.054 0.000 1.037 17 V CA -0.354 61.977 62.300 0.052 0.000 0.908 17 V CB 1.408 33.261 31.823 0.051 0.000 0.985 17 V HN 0.846 nan 8.190 nan 0.000 0.454 18 E N 1.814 122.039 120.200 0.042 0.000 2.476 18 E HA -0.185 4.132 4.350 -0.056 0.000 0.251 18 E C 0.491 177.118 176.600 0.045 0.000 1.130 18 E CA 0.995 57.418 56.400 0.039 0.000 0.736 18 E CB -1.107 28.618 29.700 0.042 0.000 1.298 18 E HN 1.004 nan 8.360 nan 0.000 0.400 19 G N -0.312 108.510 108.800 0.037 0.000 2.890 19 G HA2 0.744 4.671 3.960 -0.056 0.000 0.189 19 G HA3 0.744 4.671 3.960 -0.056 0.000 0.189 19 G C -0.141 174.770 174.900 0.018 0.000 1.342 19 G CA 0.372 45.491 45.100 0.032 0.000 1.026 19 G HN 0.433 nan 8.290 nan 0.000 0.579 20 S N -1.287 114.416 115.700 0.006 0.000 2.596 20 S HA 0.468 4.905 4.470 -0.056 0.000 0.270 20 S C -1.805 172.789 174.600 -0.010 0.000 1.155 20 S CA -0.811 57.390 58.200 0.003 0.000 0.827 20 S CB 1.832 65.037 63.200 0.008 0.000 1.130 20 S HN 0.335 nan 8.310 nan 0.000 0.467 21 D N 1.680 122.080 120.400 -0.000 0.000 2.488 21 D HA 0.499 5.105 4.640 -0.056 0.000 0.238 21 D C 0.572 176.884 176.300 0.019 0.000 1.138 21 D CA 0.661 54.664 54.000 0.005 0.000 0.873 21 D CB 0.768 41.592 40.800 0.039 0.000 1.183 21 D HN 0.875 nan 8.370 nan 0.000 0.458 22 A N 2.931 125.764 122.820 0.021 0.000 2.332 22 A HA 0.248 4.534 4.320 -0.056 0.000 0.258 22 A C 0.464 178.112 177.584 0.108 0.000 1.087 22 A CA -0.428 51.624 52.037 0.026 0.000 0.802 22 A CB 0.378 19.359 19.000 -0.032 0.000 1.042 22 A HN 0.560 nan 8.150 nan 0.000 0.489 23 E N 0.522 120.724 120.200 0.003 0.000 2.318 23 E HA 0.265 4.581 4.350 -0.056 0.000 0.265 23 E C -0.342 176.192 176.600 -0.110 0.000 1.069 23 E CA -0.716 55.660 56.400 -0.042 0.000 0.893 23 E CB 0.693 30.359 29.700 -0.058 0.000 1.076 23 E HN 0.454 nan 8.360 nan 0.000 0.414 24 I N 1.928 122.382 120.570 -0.194 0.000 2.752 24 I HA -0.047 4.089 4.170 -0.056 0.000 0.289 24 I C 1.509 177.560 176.117 -0.111 0.000 1.197 24 I CA 1.074 62.243 61.300 -0.219 0.000 1.432 24 I CB -0.525 37.377 38.000 -0.164 0.000 1.359 24 I HN 0.930 nan 8.210 nan 0.000 0.571 25 G N 5.481 114.241 108.800 -0.066 0.000 2.155 25 G HA2 -0.358 3.568 3.960 -0.056 0.000 0.257 25 G HA3 -0.358 3.568 3.960 -0.056 0.000 0.257 25 G C 1.006 175.737 174.900 -0.282 0.000 0.983 25 G CA 0.683 45.692 45.100 -0.152 0.000 0.676 25 G HN 0.643 nan 8.290 nan 0.000 0.528 26 M N -0.074 119.367 119.600 -0.264 0.000 2.254 26 M HA 0.142 4.588 4.480 -0.056 0.000 0.265 26 M C 0.781 176.729 176.300 -0.587 0.000 1.066 26 M CA 1.926 57.022 55.300 -0.340 0.000 1.123 26 M CB 0.235 32.699 32.600 -0.227 0.000 1.388 26 M HN 0.173 nan 8.290 nan 0.000 0.425 27 S N 0.917 116.236 115.700 -0.635 0.000 2.204 27 S HA 0.281 4.717 4.470 -0.056 0.000 0.147 27 S C -1.989 171.995 174.600 -1.027 0.000 1.711 27 S CA -1.000 56.591 58.200 -1.015 0.000 1.274 27 S CB 0.948 63.816 63.200 -0.552 0.000 1.257 27 S HN 0.301 nan 8.310 nan 0.000 0.404 28 P HA -0.053 nan 4.420 nan 0.000 0.228 28 P C 0.526 177.620 177.300 -0.344 0.000 1.151 28 P CA 0.770 63.527 63.100 -0.572 0.000 0.770 28 P CB -0.239 31.192 31.700 -0.450 0.000 0.786 29 W N -0.952 120.335 121.300 -0.022 0.000 3.278 29 W HA 0.428 5.060 4.660 -0.048 0.000 0.308 29 W C 0.624 177.168 176.519 0.042 0.000 1.253 29 W CA -0.706 56.640 57.345 0.002 0.000 1.759 29 W CB -1.450 28.001 29.460 -0.014 0.000 1.093 29 W HN -0.160 nan 8.180 nan 0.000 0.648 30 Q N 2.217 122.037 119.800 0.033 0.000 2.311 30 Q HA 0.308 4.614 4.340 -0.056 0.000 0.272 30 Q C -0.729 175.411 176.000 0.233 0.000 1.012 30 Q CA 0.284 56.158 55.803 0.118 0.000 0.891 30 Q CB 0.903 29.596 28.738 -0.076 0.000 1.201 30 Q HN 0.115 nan 8.270 nan 0.000 0.391 31 V N 5.511 125.601 119.914 0.293 0.000 2.680 31 V HA 0.461 4.548 4.120 -0.056 0.000 0.309 31 V C -0.416 175.920 176.094 0.404 0.000 1.052 31 V CA -0.892 61.592 62.300 0.306 0.000 0.908 31 V CB 1.933 33.896 31.823 0.234 0.000 1.001 31 V HN 0.937 nan 8.190 nan 0.000 0.431 32 M N 4.925 124.702 119.600 0.295 0.000 2.205 32 M HA 0.558 5.004 4.480 -0.056 0.000 0.344 32 M C -1.578 174.812 176.300 0.150 0.000 1.085 32 M CA -0.560 54.860 55.300 0.199 0.000 1.001 32 M CB 1.087 33.543 32.600 -0.240 0.000 1.626 32 M HN 0.532 nan 8.290 nan 0.000 0.442 33 L N 5.739 127.066 121.223 0.173 0.000 2.260 33 L HA 0.395 4.702 4.340 -0.056 0.000 0.289 33 L C -1.115 175.863 176.870 0.181 0.000 1.057 33 L CA -0.293 54.635 54.840 0.148 0.000 0.811 33 L CB 0.584 42.709 42.059 0.109 0.000 1.184 33 L HN 0.646 nan 8.230 nan 0.000 0.429 34 F N 4.574 124.516 119.950 -0.013 0.000 2.467 34 F HA 0.466 4.972 4.527 -0.035 0.000 0.336 34 F C 0.501 176.286 175.800 -0.025 0.000 1.123 34 F CA -0.622 57.358 58.000 -0.034 0.000 0.964 34 F CB 1.156 40.124 39.000 -0.053 0.000 1.136 34 F HN 0.424 nan 8.300 nan 0.000 0.447 35 R N 2.025 122.209 120.500 -0.527 0.000 2.611 35 R HA 0.405 4.711 4.340 -0.056 0.000 0.243 35 R C -0.198 175.739 176.300 -0.604 0.000 1.260 35 R CA -0.034 55.811 56.100 -0.425 0.000 1.095 35 R CB 0.488 30.594 30.300 -0.324 0.000 1.259 35 R HN 0.736 nan 8.270 nan 0.000 0.575 36 S N 2.109 117.713 115.700 -0.161 0.000 2.481 36 S HA 0.178 4.615 4.470 -0.056 0.000 0.282 36 S C -1.907 172.624 174.600 -0.116 0.000 1.243 36 S CA -1.234 56.892 58.200 -0.123 0.000 1.078 36 S CB 0.412 63.567 63.200 -0.075 0.000 0.916 36 S HN 0.458 nan 8.310 nan 0.000 0.495 37 P HA 0.166 nan 4.420 nan 0.000 0.275 37 P C -0.712 176.461 177.300 -0.212 0.000 1.227 37 P CA -0.528 62.499 63.100 -0.121 0.000 0.781 37 P CB 0.502 32.151 31.700 -0.084 0.000 0.906 38 Q N 2.012 121.687 119.800 -0.208 0.000 2.242 38 Q HA 0.051 4.358 4.340 -0.056 0.000 0.284 38 Q C 0.421 176.215 176.000 -0.342 0.000 1.130 38 Q CA 0.860 56.432 55.803 -0.386 0.000 0.940 38 Q CB 0.084 28.828 28.738 0.010 0.000 1.146 38 Q HN 0.530 nan 8.270 nan 0.000 0.388 39 E N 1.541 121.367 120.200 -0.623 0.000 2.416 39 E HA 0.323 4.639 4.350 -0.056 0.000 0.280 39 E C -1.496 174.993 176.600 -0.186 0.000 1.055 39 E CA -1.062 55.201 56.400 -0.228 0.000 0.825 39 E CB 0.610 30.229 29.700 -0.135 0.000 1.312 39 E HN 0.274 nan 8.360 nan 0.000 0.452 40 L N 1.870 123.113 121.223 0.034 0.000 2.455 40 L HA 0.214 4.520 4.340 -0.056 0.000 0.272 40 L C -0.001 176.891 176.870 0.037 0.000 1.174 40 L CA 0.209 55.106 54.840 0.095 0.000 0.869 40 L CB 0.822 42.945 42.059 0.107 0.000 1.130 40 L HN 0.843 nan 8.230 nan 0.000 0.474 41 L N 4.006 125.258 121.223 0.049 0.000 2.500 41 L HA 0.344 4.650 4.340 -0.056 0.000 0.219 41 L C -0.004 176.902 176.870 0.060 0.000 1.057 41 L CA 0.310 55.165 54.840 0.024 0.000 0.854 41 L CB 0.438 42.494 42.059 -0.006 0.000 1.078 41 L HN 0.799 nan 8.230 nan 0.000 0.480 42 c N -2.431 116.232 118.600 0.106 0.000 2.986 42 c HA 0.492 5.028 4.570 -0.056 0.000 0.326 42 c C 0.250 174.457 174.090 0.195 0.000 1.335 42 c CA -0.800 55.603 56.329 0.124 0.000 1.223 42 c CB 0.431 42.970 42.510 0.049 0.000 1.354 42 c HN 0.447 nan 8.230 nan 0.000 0.447 43 G N -0.029 108.892 108.800 0.201 0.000 2.531 43 G HA2 0.969 4.895 3.960 -0.056 0.000 0.313 43 G HA3 0.969 4.895 3.960 -0.056 0.000 0.313 43 G C -0.567 174.454 174.900 0.202 0.000 1.238 43 G CA 0.407 45.661 45.100 0.256 0.000 0.994 43 G HN 1.956 nan 8.290 nan 0.000 0.493 44 A N -1.107 121.846 122.820 0.222 0.000 2.483 44 A HA 0.819 5.106 4.320 -0.056 0.000 0.294 44 A C -0.491 177.230 177.584 0.229 0.000 1.077 44 A CA 0.204 52.363 52.037 0.204 0.000 0.633 44 A CB 0.833 19.946 19.000 0.188 0.000 1.318 44 A HN 2.176 nan 8.150 nan 0.000 0.455 45 S N -0.743 115.093 115.700 0.227 0.000 2.564 45 S HA 0.693 5.129 4.470 -0.056 0.000 0.274 45 S C -1.316 173.427 174.600 0.239 0.000 1.124 45 S CA -0.574 57.778 58.200 0.253 0.000 0.869 45 S CB 1.458 64.797 63.200 0.231 0.000 1.105 45 S HN 1.914 nan 8.310 nan 0.000 0.472 46 L N 3.088 124.467 121.223 0.260 0.000 2.260 46 L HA 0.562 4.869 4.340 -0.056 0.000 0.289 46 L C 0.495 177.476 176.870 0.185 0.000 1.057 46 L CA -0.423 54.553 54.840 0.227 0.000 0.811 46 L CB 0.490 42.677 42.059 0.213 0.000 1.184 46 L HN 0.859 nan 8.230 nan 0.000 0.429 47 I N 1.236 121.920 120.570 0.190 0.000 4.057 47 I HA 0.413 4.550 4.170 -0.056 0.000 0.334 47 I C 0.321 176.529 176.117 0.152 0.000 1.308 47 I CA 0.241 61.623 61.300 0.137 0.000 1.125 47 I CB -0.001 38.079 38.000 0.133 0.000 1.034 47 I HN 0.601 nan 8.210 nan 0.000 0.401 48 S N 0.442 116.283 115.700 0.235 0.000 2.683 48 S HA 0.164 4.601 4.470 -0.056 0.000 0.269 48 S C -0.134 174.699 174.600 0.389 0.000 1.165 48 S CA -0.014 58.367 58.200 0.301 0.000 0.840 48 S CB 0.887 64.280 63.200 0.321 0.000 1.169 48 S HN 0.250 nan 8.310 nan 0.000 0.490 49 D N 0.123 120.756 120.400 0.389 0.000 2.348 49 D HA 0.014 4.621 4.640 -0.056 0.000 0.216 49 D C 1.139 177.515 176.300 0.127 0.000 0.970 49 D CA 0.664 54.808 54.000 0.240 0.000 0.889 49 D CB -0.194 40.543 40.800 -0.104 0.000 0.912 49 D HN 0.558 nan 8.370 nan 0.000 0.524 50 R N -1.942 118.631 120.500 0.122 0.000 2.531 50 R HA 0.206 4.512 4.340 -0.056 0.000 0.316 50 R C -0.612 175.544 176.300 -0.239 0.000 0.955 50 R CA -0.374 55.680 56.100 -0.076 0.000 1.120 50 R CB 0.567 30.761 30.300 -0.177 0.000 1.361 50 R HN 0.063 nan 8.270 nan 0.000 0.534 51 W N 0.634 121.997 121.300 0.104 0.000 2.702 51 W HA 0.499 5.125 4.660 -0.056 0.000 0.331 51 W C -0.550 176.039 176.519 0.115 0.000 1.049 51 W CA -0.664 56.740 57.345 0.098 0.000 1.230 51 W CB 1.782 31.283 29.460 0.069 0.000 1.408 51 W HN -0.360 nan 8.180 nan 0.000 0.492 52 V N 4.753 124.885 119.914 0.363 0.000 2.540 52 V HA 0.434 4.521 4.120 -0.056 0.000 0.302 52 V C -0.867 175.406 176.094 0.298 0.000 1.035 52 V CA -1.056 61.411 62.300 0.278 0.000 0.873 52 V CB 1.602 33.546 31.823 0.202 0.000 0.992 52 V HN 0.355 nan 8.190 nan 0.000 0.428 53 L N 4.402 125.780 121.223 0.258 0.000 2.322 53 L HA 0.903 5.209 4.340 -0.056 0.000 0.279 53 L C -0.026 176.972 176.870 0.213 0.000 1.036 53 L CA 0.954 55.943 54.840 0.248 0.000 0.807 53 L CB 1.904 44.099 42.059 0.227 0.000 1.226 53 L HN 0.858 nan 8.230 nan 0.000 0.433 54 T N 2.620 117.292 114.554 0.196 0.000 2.665 54 T HA 0.782 5.099 4.350 -0.056 0.000 0.303 54 T C -1.511 173.245 174.700 0.093 0.000 1.334 54 T CA -0.050 62.133 62.100 0.138 0.000 1.011 54 T CB 1.038 69.970 68.868 0.107 0.000 1.573 54 T HN 0.882 nan 8.240 nan 0.000 0.492 55 A N 0.680 123.507 122.820 0.011 0.000 2.309 55 A HA 0.728 5.014 4.320 -0.056 0.000 0.298 55 A C 1.474 178.953 177.584 -0.176 0.000 1.165 55 A CA 0.271 52.277 52.037 -0.053 0.000 0.821 55 A CB 0.362 19.313 19.000 -0.080 0.000 1.102 55 A HN 1.216 nan 8.150 nan 0.000 0.500 56 A N 1.476 124.137 122.820 -0.265 0.000 1.940 56 A HA -0.188 4.098 4.320 -0.056 0.000 0.219 56 A C 1.801 179.146 177.584 -0.400 0.000 1.176 56 A CA 1.861 53.604 52.037 -0.489 0.000 0.631 56 A CB -1.015 17.299 19.000 -1.144 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.683 117.249 119.070 -0.229 0.000 2.545 57 H HA -0.058 4.464 4.556 -0.056 0.000 0.282 57 H C 1.694 177.039 175.328 0.028 0.000 1.020 57 H CA 1.306 57.381 56.048 0.045 0.000 1.243 57 H CB -0.731 29.145 29.762 0.190 0.000 1.377 57 H HN 0.432 nan 8.280 nan 0.000 0.581 58 c N 1.095 119.436 118.600 -0.431 0.000 2.446 58 c HA 0.207 4.743 4.570 -0.056 0.000 0.279 58 c C 1.524 175.554 174.090 -0.100 0.000 1.366 58 c CA -0.142 56.027 56.329 -0.266 0.000 1.763 58 c CB -0.629 41.747 42.510 -0.223 0.000 1.929 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N 0.307 121.477 121.223 -0.088 0.000 2.331 59 L HA 0.444 4.751 4.340 -0.056 0.000 0.268 59 L C 0.651 177.500 176.870 -0.035 0.000 1.015 59 L CA -0.153 54.657 54.840 -0.049 0.000 0.807 59 L CB 1.214 43.250 42.059 -0.039 0.000 1.293 59 L HN 0.126 nan 8.230 nan 0.000 0.451 60 T N -3.530 110.997 114.554 -0.044 0.000 2.936 60 T HA 0.275 4.591 4.350 -0.056 0.000 0.282 60 T C 0.739 175.410 174.700 -0.048 0.000 1.003 60 T CA -0.688 61.382 62.100 -0.049 0.000 1.005 60 T CB 1.609 70.450 68.868 -0.046 0.000 1.097 60 T HN 0.521 nan 8.240 nan 0.000 0.532 61 E N 0.705 120.870 120.200 -0.058 0.000 2.065 61 E HA -0.187 4.130 4.350 -0.056 0.000 0.201 61 E C 1.980 178.557 176.600 -0.038 0.000 1.016 61 E CA 1.535 57.902 56.400 -0.054 0.000 0.818 61 E CB -0.297 29.361 29.700 -0.070 0.000 0.749 61 E HN 0.576 nan 8.360 nan 0.000 0.453 62 N N 0.623 119.301 118.700 -0.038 0.000 2.520 62 N HA -0.113 4.593 4.740 -0.056 0.000 0.185 62 N C 0.443 175.935 175.510 -0.030 0.000 1.068 62 N CA 0.704 53.736 53.050 -0.030 0.000 0.911 62 N CB 0.019 38.488 38.487 -0.030 0.000 0.961 62 N HN 0.203 nan 8.380 nan 0.000 0.446 63 D N 0.556 120.934 120.400 -0.036 0.000 2.317 63 D HA 0.020 4.626 4.640 -0.056 0.000 0.211 63 D C 1.028 177.300 176.300 -0.048 0.000 0.966 63 D CA 0.434 54.407 54.000 -0.045 0.000 0.876 63 D CB 0.469 41.239 40.800 -0.050 0.000 0.927 63 D HN 0.382 nan 8.370 nan 0.000 0.519 64 L N -2.946 118.261 121.223 -0.026 0.000 2.301 64 L HA 0.620 4.926 4.340 -0.056 0.000 0.249 64 L C -1.167 175.726 176.870 0.039 0.000 1.069 64 L CA -1.133 53.704 54.840 -0.006 0.000 0.865 64 L CB 1.791 43.848 42.059 -0.003 0.000 1.467 64 L HN -0.343 nan 8.230 nan 0.000 0.419 65 L N 0.417 121.699 121.223 0.098 0.000 2.350 65 L HA 0.712 5.018 4.340 -0.056 0.000 0.260 65 L C -1.068 175.877 176.870 0.126 0.000 1.015 65 L CA -1.135 53.775 54.840 0.117 0.000 0.821 65 L CB 2.516 44.678 42.059 0.171 0.000 1.370 65 L HN 0.372 nan 8.230 nan 0.000 0.416 66 V N 1.886 121.855 119.914 0.091 0.000 2.384 66 V HA 0.446 4.532 4.120 -0.056 0.000 0.287 66 V C -0.378 175.757 176.094 0.068 0.000 1.020 66 V CA -0.501 61.853 62.300 0.091 0.000 0.850 66 V CB 1.610 33.483 31.823 0.084 0.000 0.987 66 V HN 0.628 nan 8.190 nan 0.000 0.436 67 R N 6.000 126.529 120.500 0.048 0.000 2.288 67 R HA 0.653 4.960 4.340 -0.056 0.000 0.326 67 R C -1.005 175.321 176.300 0.043 0.000 0.959 67 R CA -0.379 55.718 56.100 -0.006 0.000 0.834 67 R CB 1.504 31.721 30.300 -0.138 0.000 1.157 67 R HN 0.585 nan 8.270 nan 0.000 0.470 68 I N 0.532 121.142 120.570 0.067 0.000 2.562 68 I HA 0.418 4.554 4.170 -0.056 0.000 0.301 68 I C 1.099 177.272 176.117 0.094 0.000 1.003 68 I CA -0.540 60.827 61.300 0.112 0.000 1.127 68 I CB 1.984 40.063 38.000 0.131 0.000 1.304 68 I HN 0.864 nan 8.210 nan 0.000 0.446 69 G N 3.181 112.055 108.800 0.124 0.000 2.136 69 G HA2 -0.220 3.706 3.960 -0.056 0.000 0.242 69 G HA3 -0.220 3.706 3.960 -0.056 0.000 0.242 69 G C 0.122 175.073 174.900 0.085 0.000 0.989 69 G CA -0.310 44.860 45.100 0.117 0.000 0.682 69 G HN 0.605 nan 8.290 nan 0.000 0.522 70 K N -1.239 119.248 120.400 0.144 0.000 2.126 70 K HA 0.585 4.872 4.320 -0.056 0.000 0.257 70 K C 0.768 177.594 176.600 0.377 0.000 1.007 70 K CA -0.148 56.236 56.287 0.161 0.000 0.928 70 K CB 1.077 33.590 32.500 0.022 0.000 1.013 70 K HN 0.342 nan 8.250 nan 0.000 0.473 71 H N -0.554 118.635 119.070 0.198 0.000 1.955 71 H HA 0.108 4.618 4.556 -0.077 0.000 0.196 71 H C 0.055 175.577 175.328 0.323 0.000 0.891 71 H CA 0.203 56.388 56.048 0.227 0.000 1.001 71 H CB 0.262 30.055 29.762 0.053 0.000 1.195 71 H HN 0.467 nan 8.280 nan 0.000 0.384 72 S N 0.883 116.646 115.700 0.104 0.000 2.562 72 S HA 0.082 4.518 4.470 -0.056 0.000 0.281 72 S C 1.469 176.013 174.600 -0.093 0.000 1.333 72 S CA -0.095 58.106 58.200 0.001 0.000 1.052 72 S CB 0.811 64.001 63.200 -0.017 0.000 0.884 72 S HN 0.544 nan 8.310 nan 0.000 0.506 73 R N 1.979 122.415 120.500 -0.106 0.000 2.055 73 R HA -0.069 4.237 4.340 -0.056 0.000 0.228 73 R C 2.159 178.263 176.300 -0.327 0.000 1.143 73 R CA 2.158 58.029 56.100 -0.380 0.000 0.945 73 R CB -0.921 29.333 30.300 -0.077 0.000 0.841 73 R HN 0.852 nan 8.270 nan 0.000 0.429 74 T N -1.158 113.304 114.554 -0.153 0.000 3.051 74 T HA 0.206 4.523 4.350 -0.056 0.000 0.255 74 T C 0.663 175.303 174.700 -0.099 0.000 1.085 74 T CA -0.314 61.722 62.100 -0.107 0.000 1.109 74 T CB 0.112 68.959 68.868 -0.036 0.000 0.921 74 T HN -0.033 nan 8.240 nan 0.000 0.488 75 R N 0.993 121.436 120.500 -0.094 0.000 2.459 75 R HA 0.455 4.761 4.340 -0.056 0.000 0.281 75 R C -0.207 176.050 176.300 -0.072 0.000 1.050 75 R CA -0.997 55.067 56.100 -0.060 0.000 1.055 75 R CB 0.213 30.486 30.300 -0.045 0.000 1.045 75 R HN 0.368 nan 8.270 nan 0.000 0.495 76 Y N 1.437 121.656 120.300 -0.135 0.000 2.455 76 Y HA 0.398 4.923 4.550 -0.042 0.000 0.398 76 Y C 0.034 175.866 175.900 -0.114 0.000 1.386 76 Y CA -0.556 57.456 58.100 -0.146 0.000 1.816 76 Y CB 0.728 39.115 38.460 -0.123 0.000 1.740 76 Y HN 0.559 nan 8.280 nan 0.000 0.612 77 R N 1.178 121.243 120.500 -0.724 0.000 2.633 77 R HA 0.199 4.505 4.340 -0.056 0.000 0.256 77 R C -1.002 175.141 176.300 -0.262 0.000 1.131 77 R CA -0.137 55.677 56.100 -0.476 0.000 0.994 77 R CB 0.454 30.673 30.300 -0.135 0.000 1.261 77 R HN 0.837 nan 8.270 nan 0.000 0.446 78 N N 1.995 120.593 118.700 -0.170 0.000 2.936 78 N HA -0.216 4.491 4.740 -0.056 0.000 0.236 78 N C 0.176 175.610 175.510 -0.126 0.000 0.930 78 N CA 2.095 55.086 53.050 -0.099 0.000 0.966 78 N CB -1.114 37.332 38.487 -0.068 0.000 1.090 78 N HN 0.654 nan 8.380 nan 0.000 0.592 79 I N -0.187 120.252 120.570 -0.219 0.000 3.623 79 I HA 0.027 4.163 4.170 -0.056 0.000 0.253 79 I C 0.991 177.006 176.117 -0.171 0.000 1.144 79 I CA -0.150 60.987 61.300 -0.271 0.000 1.461 79 I CB 0.112 37.824 38.000 -0.480 0.000 1.575 79 I HN 0.125 nan 8.210 nan 0.000 0.445 80 E N 2.997 123.068 120.200 -0.216 0.000 2.349 80 E HA 0.280 4.596 4.350 -0.056 0.000 0.262 80 E C -0.754 175.810 176.600 -0.060 0.000 1.088 80 E CA -0.473 55.852 56.400 -0.124 0.000 0.899 80 E CB 0.977 30.573 29.700 -0.173 0.000 1.044 80 E HN -0.061 nan 8.360 nan 0.000 0.420 81 K N 2.212 122.617 120.400 0.009 0.000 2.397 81 K HA 0.447 4.734 4.320 -0.056 0.000 0.253 81 K C -0.771 175.860 176.600 0.051 0.000 0.932 81 K CA -0.629 55.685 56.287 0.045 0.000 0.795 81 K CB 1.793 34.331 32.500 0.064 0.000 1.159 81 K HN 0.574 nan 8.250 nan 0.000 0.424 82 I N 1.778 122.385 120.570 0.061 0.000 2.354 82 I HA 0.262 4.398 4.170 -0.056 0.000 0.292 82 I C -0.043 176.100 176.117 0.042 0.000 0.989 82 I CA -0.401 60.928 61.300 0.049 0.000 1.188 82 I CB 1.738 39.767 38.000 0.048 0.000 1.342 82 I HN 0.353 nan 8.210 nan 0.000 0.457 83 S N 6.535 122.260 115.700 0.042 0.000 2.566 83 S HA 0.652 5.089 4.470 -0.056 0.000 0.298 83 S C -0.402 174.213 174.600 0.025 0.000 1.083 83 S CA -0.842 57.376 58.200 0.030 0.000 0.978 83 S CB 2.155 65.374 63.200 0.031 0.000 1.073 83 S HN 0.454 nan 8.310 nan 0.000 0.491 84 M N 1.923 121.528 119.600 0.007 0.000 2.444 84 M HA 0.445 4.892 4.480 -0.056 0.000 0.319 84 M C -1.324 174.965 176.300 -0.018 0.000 1.183 84 M CA -0.808 54.492 55.300 -0.000 0.000 1.032 84 M CB 0.629 33.224 32.600 -0.008 0.000 1.569 84 M HN 0.348 nan 8.290 nan 0.000 0.468 85 L N 1.312 122.521 121.223 -0.023 0.000 2.292 85 L HA 0.210 4.517 4.340 -0.056 0.000 0.284 85 L C 1.117 177.947 176.870 -0.067 0.000 1.065 85 L CA 0.371 55.183 54.840 -0.046 0.000 0.806 85 L CB 0.676 42.714 42.059 -0.035 0.000 1.175 85 L HN 0.758 nan 8.230 nan 0.000 0.431 86 E N 1.959 122.102 120.200 -0.095 0.000 2.102 86 E HA -0.002 4.314 4.350 -0.056 0.000 0.190 86 E C 0.045 176.573 176.600 -0.120 0.000 0.971 86 E CA 0.603 56.945 56.400 -0.096 0.000 0.821 86 E CB 0.546 30.183 29.700 -0.105 0.000 0.777 86 E HN 0.436 nan 8.360 nan 0.000 0.460 87 K N 0.077 120.381 120.400 -0.160 0.000 2.572 87 K HA 0.384 4.670 4.320 -0.056 0.000 0.263 87 K C -1.833 174.570 176.600 -0.328 0.000 0.932 87 K CA -0.348 55.767 56.287 -0.287 0.000 0.838 87 K CB 1.363 33.636 32.500 -0.379 0.000 1.366 87 K HN 0.029 nan 8.250 nan 0.000 0.425 88 I N 3.906 124.234 120.570 -0.404 0.000 2.460 88 I HA 0.427 4.564 4.170 -0.056 0.000 0.298 88 I C -0.910 174.945 176.117 -0.437 0.000 0.989 88 I CA -0.938 60.224 61.300 -0.230 0.000 1.173 88 I CB 1.157 39.095 38.000 -0.104 0.000 1.338 88 I HN 0.546 nan 8.210 nan 0.000 0.456 89 Y N 5.844 126.230 120.300 0.144 0.000 2.322 89 Y HA 0.516 5.032 4.550 -0.057 0.000 0.324 89 Y C -0.293 175.829 175.900 0.370 0.000 1.027 89 Y CA -0.548 57.680 58.100 0.213 0.000 1.179 89 Y CB 1.280 39.851 38.460 0.186 0.000 1.136 89 Y HN 0.284 nan 8.280 nan 0.000 0.449 90 I N 3.176 123.972 120.570 0.376 0.000 2.392 90 I HA 0.192 4.328 4.170 -0.056 0.000 0.295 90 I C 0.345 176.556 176.117 0.157 0.000 0.985 90 I CA -0.986 60.447 61.300 0.223 0.000 1.221 90 I CB 0.891 38.965 38.000 0.125 0.000 1.366 90 I HN 0.606 nan 8.210 nan 0.000 0.467 91 H N 8.541 127.389 119.070 -0.371 0.000 3.125 91 H HA 0.010 4.532 4.556 -0.056 0.000 0.310 91 H C -1.584 173.643 175.328 -0.167 0.000 0.980 91 H CA -1.008 54.589 56.048 -0.752 0.000 1.422 91 H CB 1.167 30.383 29.762 -0.910 0.000 1.432 91 H HN 0.381 nan 8.280 nan 0.000 0.577 92 P HA -0.114 nan 4.420 nan 0.000 0.223 92 P C 0.443 177.871 177.300 0.214 0.000 1.144 92 P CA 1.176 64.354 63.100 0.131 0.000 0.783 92 P CB 0.270 32.026 31.700 0.094 0.000 0.771 93 R N -1.453 119.295 120.500 0.412 0.000 2.552 93 R HA 0.130 4.437 4.340 -0.056 0.000 0.314 93 R C 0.229 176.559 176.300 0.050 0.000 1.041 93 R CA -0.717 55.489 56.100 0.176 0.000 1.076 93 R CB -0.360 30.016 30.300 0.127 0.000 1.290 93 R HN 0.146 nan 8.270 nan 0.000 0.563 94 Y N 2.190 122.488 120.300 -0.004 0.000 2.632 94 Y HA -0.024 4.492 4.550 -0.055 0.000 0.329 94 Y C 0.012 175.886 175.900 -0.044 0.000 1.174 94 Y CA -0.575 57.497 58.100 -0.046 0.000 1.469 94 Y CB 0.201 38.698 38.460 0.060 0.000 1.242 94 Y HN -0.083 nan 8.280 nan 0.000 0.540 95 N N 8.616 127.079 118.700 -0.395 0.000 2.801 95 N HA 0.036 4.743 4.740 -0.056 0.000 0.235 95 N C -0.449 174.632 175.510 -0.715 0.000 1.069 95 N CA -0.575 52.130 53.050 -0.574 0.000 0.946 95 N CB -0.140 38.137 38.487 -0.351 0.000 1.212 95 N HN 0.845 nan 8.380 nan 0.000 0.509 96 W N 3.886 124.637 121.300 -0.915 0.000 2.564 96 W HA 0.183 4.810 4.660 -0.055 0.000 0.447 96 W C 0.906 177.223 176.519 -0.337 0.000 0.701 96 W CA -0.614 56.343 57.345 -0.646 0.000 2.223 96 W CB -0.832 28.294 29.460 -0.556 0.000 0.990 96 W HN 0.552 nan 8.180 nan 0.000 0.698 97 E N 3.440 123.436 120.200 -0.339 0.000 2.239 97 E HA -0.384 3.932 4.350 -0.056 0.000 0.240 97 E C 1.043 177.432 176.600 -0.352 0.000 1.079 97 E CA 3.239 59.462 56.400 -0.295 0.000 0.991 97 E CB -0.372 29.164 29.700 -0.273 0.000 0.863 97 E HN 0.425 nan 8.360 nan 0.000 0.491 98 N N -0.747 117.724 118.700 -0.381 0.000 2.240 98 N HA 0.083 4.790 4.740 -0.056 0.000 0.240 98 N C -0.230 174.979 175.510 -0.501 0.000 1.277 98 N CA 0.140 52.864 53.050 -0.543 0.000 0.873 98 N CB 0.685 38.909 38.487 -0.439 0.000 1.222 98 N HN 0.264 nan 8.380 nan 0.000 0.507 99 L N 0.417 121.460 121.223 -0.300 0.000 3.865 99 L HA -0.201 4.106 4.340 -0.056 0.000 0.408 99 L C -0.494 176.415 176.870 0.065 0.000 1.209 99 L CA 0.250 55.063 54.840 -0.046 0.000 0.940 99 L CB -2.352 39.692 42.059 -0.026 0.000 1.971 99 L HN 0.383 nan 8.230 nan 0.000 0.899 100 D N 1.283 121.657 120.400 -0.044 0.000 2.455 100 D HA 0.264 4.870 4.640 -0.056 0.000 0.241 100 D C 0.915 177.228 176.300 0.021 0.000 1.138 100 D CA 0.326 54.318 54.000 -0.014 0.000 0.877 100 D CB 0.372 41.118 40.800 -0.090 0.000 1.187 100 D HN 0.272 nan 8.370 nan 0.000 0.451 101 R N 1.741 122.231 120.500 -0.016 0.000 3.332 101 R HA -0.205 4.102 4.340 -0.056 0.000 0.263 101 R C -0.747 175.557 176.300 0.007 0.000 1.053 101 R CA 0.431 56.443 56.100 -0.146 0.000 0.705 101 R CB -1.744 28.252 30.300 -0.507 0.000 1.166 101 R HN 0.448 nan 8.270 nan 0.000 0.427 102 D N 1.449 121.923 120.400 0.124 0.000 2.498 102 D HA 0.328 4.935 4.640 -0.056 0.000 0.229 102 D C -0.118 176.179 176.300 -0.005 0.000 1.188 102 D CA 0.247 54.307 54.000 0.100 0.000 1.028 102 D CB 0.099 41.059 40.800 0.266 0.000 1.087 102 D HN 0.396 nan 8.370 nan 0.000 0.510 103 I N 1.045 121.542 120.570 -0.123 0.000 2.841 103 I HA 0.662 4.798 4.170 -0.056 0.000 0.298 103 I C -1.856 174.230 176.117 -0.051 0.000 1.304 103 I CA -0.602 60.681 61.300 -0.028 0.000 1.019 103 I CB 1.769 39.796 38.000 0.045 0.000 1.282 103 I HN 0.287 nan 8.210 nan 0.000 0.432 104 A N 6.870 129.784 122.820 0.156 0.000 2.594 104 A HA 0.807 5.094 4.320 -0.056 0.000 0.295 104 A C -2.154 175.696 177.584 0.443 0.000 1.071 104 A CA -0.517 51.706 52.037 0.309 0.000 0.685 104 A CB 1.740 20.817 19.000 0.130 0.000 1.285 104 A HN 0.621 nan 8.150 nan 0.000 0.405 105 L N 0.951 122.513 121.223 0.566 0.000 2.333 105 L HA 0.756 5.062 4.340 -0.056 0.000 0.269 105 L C -0.506 176.676 176.870 0.520 0.000 1.010 105 L CA -0.458 54.687 54.840 0.509 0.000 0.818 105 L CB 2.113 44.418 42.059 0.411 0.000 1.306 105 L HN 0.771 nan 8.230 nan 0.000 0.430 106 M N 2.821 122.697 119.600 0.460 0.000 2.213 106 M HA 0.370 4.816 4.480 -0.056 0.000 0.286 106 M C -0.939 175.394 176.300 0.055 0.000 1.008 106 M CA -0.471 54.976 55.300 0.244 0.000 0.937 106 M CB 2.430 35.114 32.600 0.140 0.000 1.600 106 M HN 0.348 nan 8.290 nan 0.000 0.450 107 K N 3.992 124.255 120.400 -0.229 0.000 2.201 107 K HA 0.610 4.896 4.320 -0.056 0.000 0.278 107 K C -1.167 175.214 176.600 -0.365 0.000 1.027 107 K CA -0.448 55.388 56.287 -0.751 0.000 0.909 107 K CB 0.958 32.880 32.500 -0.963 0.000 1.062 107 K HN 0.716 nan 8.250 nan 0.000 0.465 108 L N 4.730 125.756 121.223 -0.329 0.000 2.395 108 L HA 0.179 4.486 4.340 -0.056 0.000 0.269 108 L C 1.451 178.230 176.870 -0.151 0.000 1.133 108 L CA -0.354 54.387 54.840 -0.164 0.000 0.812 108 L CB 0.888 42.890 42.059 -0.096 0.000 1.125 108 L HN 0.725 nan 8.230 nan 0.000 0.452 109 K N 1.169 121.514 120.400 -0.092 0.000 2.057 109 K HA -0.066 4.221 4.320 -0.056 0.000 0.207 109 K C -0.010 176.553 176.600 -0.061 0.000 1.049 109 K CA 1.433 57.678 56.287 -0.070 0.000 0.931 109 K CB 0.084 32.557 32.500 -0.045 0.000 0.714 109 K HN 0.492 nan 8.250 nan 0.000 0.440 110 K N 0.534 120.903 120.400 -0.052 0.000 2.375 110 K HA 0.297 4.583 4.320 -0.056 0.000 0.249 110 K C -2.723 173.850 176.600 -0.045 0.000 0.942 110 K CA -2.221 54.040 56.287 -0.042 0.000 0.806 110 K CB 1.931 34.415 32.500 -0.027 0.000 1.227 110 K HN -0.140 nan 8.250 nan 0.000 0.430 111 P HA 0.003 nan 4.420 nan 0.000 0.271 111 P C -0.532 176.741 177.300 -0.045 0.000 1.218 111 P CA -0.384 62.684 63.100 -0.052 0.000 0.780 111 P CB 1.009 32.664 31.700 -0.074 0.000 0.901 112 V N 2.490 122.395 119.914 -0.015 0.000 2.567 112 V HA 0.515 4.601 4.120 -0.056 0.000 0.289 112 V C 0.049 176.107 176.094 -0.059 0.000 1.049 112 V CA -0.621 61.693 62.300 0.023 0.000 0.969 112 V CB 0.906 32.803 31.823 0.124 0.000 0.995 112 V HN 0.775 nan 8.190 nan 0.000 0.471 113 A N 6.550 129.354 122.820 -0.027 0.000 2.366 113 A HA 0.654 4.941 4.320 -0.056 0.000 0.272 113 A C -0.413 177.239 177.584 0.115 0.000 1.135 113 A CA -0.374 51.616 52.037 -0.078 0.000 0.804 113 A CB -0.022 18.965 19.000 -0.022 0.000 1.064 113 A HN 0.680 nan 8.150 nan 0.000 0.499 114 F N 1.598 121.579 119.950 0.051 0.000 2.444 114 F HA 0.512 5.004 4.527 -0.059 0.000 0.331 114 F C 1.319 177.167 175.800 0.079 0.000 1.167 114 F CA -0.057 57.987 58.000 0.073 0.000 1.262 114 F CB 0.847 39.895 39.000 0.079 0.000 1.196 114 F HN 0.773 nan 8.300 nan 0.000 0.583 115 S N -0.570 115.305 115.700 0.292 0.000 2.757 115 S HA 0.330 4.766 4.470 -0.056 0.000 0.285 115 S C 0.050 174.647 174.600 -0.005 0.000 1.196 115 S CA -0.735 57.549 58.200 0.141 0.000 0.856 115 S CB 1.197 64.499 63.200 0.169 0.000 1.212 115 S HN 0.322 nan 8.310 nan 0.000 0.516 116 D N 0.008 120.272 120.400 -0.226 0.000 2.263 116 D HA 0.062 4.669 4.640 -0.056 0.000 0.208 116 D C 0.808 176.707 176.300 -0.668 0.000 0.971 116 D CA 1.526 55.199 54.000 -0.545 0.000 0.867 116 D CB -0.279 39.986 40.800 -0.893 0.000 0.929 116 D HN 0.616 nan 8.370 nan 0.000 0.492 117 Y N -0.830 119.449 120.300 -0.035 0.000 2.444 117 Y HA 0.364 4.900 4.550 -0.023 0.000 0.249 117 Y C 0.675 176.548 175.900 -0.046 0.000 1.134 117 Y CA -0.243 57.817 58.100 -0.065 0.000 1.261 117 Y CB 0.827 39.257 38.460 -0.049 0.000 1.143 117 Y HN -0.206 nan 8.280 nan 0.000 0.523 118 I N 0.562 121.204 120.570 0.120 0.000 2.439 118 I HA 0.367 4.504 4.170 -0.056 0.000 0.285 118 I C -1.212 174.951 176.117 0.077 0.000 1.021 118 I CA -0.510 60.866 61.300 0.125 0.000 1.091 118 I CB 1.442 39.570 38.000 0.214 0.000 1.242 118 I HN 0.066 nan 8.210 nan 0.000 0.439 119 H N 7.067 126.042 119.070 -0.159 0.000 3.086 119 H HA 0.392 4.913 4.556 -0.058 0.000 0.353 119 H C -2.904 172.350 175.328 -0.123 0.000 1.134 119 H CA -1.002 54.837 56.048 -0.350 0.000 1.248 119 H CB 3.065 32.709 29.762 -0.197 0.000 1.878 119 H HN 0.221 nan 8.280 nan 0.000 0.527 120 P HA 0.103 nan 4.420 nan 0.000 0.274 120 P C -0.603 176.748 177.300 0.085 0.000 1.231 120 P CA -0.274 62.745 63.100 -0.134 0.000 0.790 120 P CB 1.831 33.371 31.700 -0.266 0.000 0.951 121 V N 2.949 122.832 119.914 -0.051 0.000 2.837 121 V HA 0.260 4.347 4.120 -0.056 0.000 0.310 121 V C -0.040 175.867 176.094 -0.312 0.000 1.059 121 V CA -0.433 61.541 62.300 -0.544 0.000 1.004 121 V CB 1.251 32.436 31.823 -1.063 0.000 1.045 121 V HN 0.701 nan 8.190 nan 0.000 0.465 122 C N 5.219 124.281 119.300 -0.396 0.000 2.443 122 C HA 0.522 4.949 4.460 -0.056 0.000 0.369 122 C C 0.126 175.080 174.990 -0.060 0.000 1.241 122 C CA -0.835 58.015 59.018 -0.280 0.000 2.413 122 C CB 0.083 27.415 27.740 -0.680 0.000 2.451 122 C HN 0.725 nan 8.230 nan 0.000 0.595 123 L N 4.145 125.432 121.223 0.108 0.000 2.317 123 L HA 0.450 4.756 4.340 -0.056 0.000 0.281 123 L C -1.885 175.197 176.870 0.352 0.000 1.024 123 L CA -1.386 53.581 54.840 0.211 0.000 0.810 123 L CB 1.546 43.695 42.059 0.151 0.000 1.240 123 L HN 0.476 nan 8.230 nan 0.000 0.427 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -1.578 175.789 177.300 0.113 0.000 1.231 124 P CA -0.388 62.773 63.100 0.102 0.000 0.790 124 P CB 1.143 32.833 31.700 -0.018 0.000 0.951 125 D N -0.193 120.150 120.400 -0.095 0.000 2.494 125 D HA 0.256 4.863 4.640 -0.056 0.000 0.259 125 D C 1.418 177.367 176.300 -0.585 0.000 1.109 125 D CA -0.915 53.035 54.000 -0.084 0.000 1.040 125 D CB 0.719 41.493 40.800 -0.043 0.000 1.175 125 D HN 0.227 nan 8.370 nan 0.000 0.584 126 R N -0.189 119.921 120.500 -0.650 0.000 2.096 126 R HA -0.191 4.115 4.340 -0.056 0.000 0.240 126 R C 1.698 177.644 176.300 -0.590 0.000 1.139 126 R CA 1.854 57.371 56.100 -0.971 0.000 0.952 126 R CB -0.163 29.965 30.300 -0.286 0.000 0.854 126 R HN 0.628 nan 8.270 nan 0.000 0.436 127 E N -0.042 119.947 120.200 -0.352 0.000 2.106 127 E HA -0.079 4.237 4.350 -0.056 0.000 0.192 127 E C 0.370 176.784 176.600 -0.311 0.000 0.984 127 E CA 0.803 57.043 56.400 -0.267 0.000 0.806 127 E CB -0.791 28.802 29.700 -0.179 0.000 0.750 127 E HN 0.138 nan 8.360 nan 0.000 0.458 128 T N 2.751 117.075 114.554 -0.383 0.000 2.758 128 T HA 0.205 4.521 4.350 -0.056 0.000 0.281 128 T C 1.123 175.589 174.700 -0.389 0.000 0.963 128 T CA 0.568 62.398 62.100 -0.450 0.000 1.201 128 T CB 0.144 68.615 68.868 -0.662 0.000 0.906 128 T HN 0.296 nan 8.240 nan 0.000 0.528 129 L N 1.239 122.342 121.223 -0.200 0.000 2.462 129 L HA -0.156 4.150 4.340 -0.056 0.000 0.463 129 L C 0.722 177.433 176.870 -0.266 0.000 0.716 129 L CA 0.521 55.285 54.840 -0.128 0.000 2.997 129 L CB -1.055 40.957 42.059 -0.079 0.000 0.811 129 L HN 0.517 nan 8.230 nan 0.000 0.710 130 L N 2.706 123.731 121.223 -0.331 0.000 2.376 130 L HA 0.148 4.455 4.340 -0.056 0.000 0.250 130 L C 0.355 176.976 176.870 -0.416 0.000 1.335 130 L CA 0.664 55.264 54.840 -0.401 0.000 1.214 130 L CB -0.140 41.680 42.059 -0.399 0.000 1.395 130 L HN 0.219 nan 8.230 nan 0.000 0.424 131 Q N 1.190 120.670 119.800 -0.533 0.000 2.356 131 Q HA 0.586 4.892 4.340 -0.056 0.000 0.270 131 Q C -0.200 175.608 176.000 -0.320 0.000 1.058 131 Q CA -0.867 54.614 55.803 -0.537 0.000 0.802 131 Q CB 2.708 30.870 28.738 -0.959 0.000 1.303 131 Q HN 0.504 nan 8.270 nan 0.000 0.444 132 A N 0.932 123.636 122.820 -0.194 0.000 2.565 132 A HA 0.370 4.657 4.320 -0.056 0.000 0.237 132 A C 1.244 178.834 177.584 0.009 0.000 1.053 132 A CA 1.316 53.296 52.037 -0.095 0.000 0.755 132 A CB -0.607 18.344 19.000 -0.082 0.000 0.980 132 A HN 1.080 nan 8.150 nan 0.000 0.506 133 G N 0.699 109.526 108.800 0.045 0.000 2.358 133 G HA2 -0.241 3.686 3.960 -0.056 0.000 0.224 133 G HA3 -0.241 3.686 3.960 -0.056 0.000 0.224 133 G C 0.165 175.173 174.900 0.180 0.000 1.073 133 G CA 0.344 45.511 45.100 0.111 0.000 0.635 133 G HN 0.858 nan 8.290 nan 0.000 0.509 134 Y N 2.554 122.817 120.300 -0.062 0.000 2.526 134 Y HA 0.489 5.005 4.550 -0.056 0.000 0.330 134 Y C 1.255 177.132 175.900 -0.038 0.000 1.156 134 Y CA -0.102 57.964 58.100 -0.058 0.000 1.419 134 Y CB 0.566 38.978 38.460 -0.080 0.000 1.250 134 Y HN 0.175 nan 8.280 nan 0.000 0.540 135 K N 2.037 122.467 120.400 0.050 0.000 2.130 135 K HA 0.629 4.916 4.320 -0.056 0.000 0.268 135 K C 0.346 176.929 176.600 -0.029 0.000 0.983 135 K CA -0.525 55.772 56.287 0.017 0.000 0.893 135 K CB 1.335 33.824 32.500 -0.018 0.000 1.066 135 K HN 0.852 nan 8.250 nan 0.000 0.450 136 G N 1.107 109.814 108.800 -0.155 0.000 2.788 136 G HA2 0.525 4.451 3.960 -0.056 0.000 0.293 136 G HA3 0.525 4.451 3.960 -0.056 0.000 0.293 136 G C -1.353 173.158 174.900 -0.649 0.000 1.305 136 G CA -0.653 44.049 45.100 -0.663 0.000 1.005 136 G HN 0.520 nan 8.290 nan 0.000 0.496 137 R N -0.388 119.729 120.500 -0.638 0.000 2.561 137 R HA 0.606 4.912 4.340 -0.056 0.000 0.297 137 R C -1.586 174.545 176.300 -0.281 0.000 0.969 137 R CA -0.427 55.496 56.100 -0.295 0.000 0.879 137 R CB 2.034 32.308 30.300 -0.044 0.000 1.178 137 R HN 0.323 nan 8.270 nan 0.000 0.445 138 V N 3.286 123.131 119.914 -0.115 0.000 2.555 138 V HA 0.534 4.620 4.120 -0.056 0.000 0.302 138 V C -0.179 175.926 176.094 0.018 0.000 1.038 138 V CA -0.638 61.687 62.300 0.042 0.000 0.887 138 V CB 1.851 33.804 31.823 0.216 0.000 0.991 138 V HN 0.994 nan 8.190 nan 0.000 0.434 139 T N 0.524 115.084 114.554 0.008 0.000 2.906 139 T HA 0.961 5.278 4.350 -0.056 0.000 0.295 139 T C -0.198 174.419 174.700 -0.138 0.000 1.061 139 T CA -0.352 61.687 62.100 -0.101 0.000 1.000 139 T CB 2.163 70.930 68.868 -0.169 0.000 1.103 139 T HN 1.421 nan 8.240 nan 0.000 0.486 140 G N -0.250 108.382 108.800 -0.280 0.000 2.338 140 G HA2 0.413 4.340 3.960 -0.056 0.000 0.295 140 G HA3 0.413 4.340 3.960 -0.056 0.000 0.295 140 G C -1.263 173.455 174.900 -0.304 0.000 1.461 140 G CA -0.855 44.085 45.100 -0.267 0.000 0.817 140 G HN 0.673 nan 8.290 nan 0.000 0.556 141 W N 1.151 122.474 121.300 0.039 0.000 3.102 141 W HA 0.382 5.010 4.660 -0.054 0.000 0.401 141 W C 1.059 177.600 176.519 0.037 0.000 1.070 141 W CA -0.169 57.189 57.345 0.022 0.000 1.921 141 W CB 0.856 30.327 29.460 0.019 0.000 1.118 141 W HN 0.808 nan 8.180 nan 0.000 0.647 142 G N 1.390 110.315 108.800 0.208 0.000 2.611 142 G HA2 -0.002 3.924 3.960 -0.056 0.000 0.273 142 G HA3 -0.002 3.924 3.960 -0.056 0.000 0.273 142 G C 0.156 175.127 174.900 0.119 0.000 1.305 142 G CA -0.481 44.714 45.100 0.158 0.000 1.010 142 G HN -0.084 nan 8.290 nan 0.000 0.509 143 N N -0.670 118.089 118.700 0.099 0.000 2.293 143 N HA -0.031 4.675 4.740 -0.056 0.000 0.253 143 N C 1.350 176.900 175.510 0.066 0.000 1.248 143 N CA 0.050 53.147 53.050 0.077 0.000 0.845 143 N CB 0.834 39.362 38.487 0.068 0.000 1.073 143 N HN 0.345 nan 8.380 nan 0.000 0.464 144 L N 0.837 122.094 121.223 0.057 0.000 2.418 144 L HA 0.088 4.394 4.340 -0.056 0.000 0.218 144 L C 0.511 177.406 176.870 0.042 0.000 1.125 144 L CA 0.939 55.807 54.840 0.047 0.000 0.835 144 L CB -0.038 42.045 42.059 0.041 0.000 0.953 144 L HN 0.403 nan 8.230 nan 0.000 0.454 145 K N -1.016 119.409 120.400 0.043 0.000 2.532 145 K HA 0.125 4.412 4.320 -0.056 0.000 0.265 145 K C 0.244 176.868 176.600 0.040 0.000 0.948 145 K CA -0.499 55.811 56.287 0.038 0.000 0.842 145 K CB 2.539 35.058 32.500 0.031 0.000 1.392 145 K HN -0.228 nan 8.250 nan 0.000 0.436 146 E N 0.794 121.016 120.200 0.037 0.000 2.058 146 E HA -0.105 4.212 4.350 -0.056 0.000 0.194 146 E C 0.003 176.624 176.600 0.036 0.000 0.997 146 E CA 1.522 57.945 56.400 0.038 0.000 0.801 146 E CB 0.298 30.019 29.700 0.034 0.000 0.746 146 E HN 0.513 nan 8.360 nan 0.000 0.450 151 Q N 1.785 121.615 119.800 0.050 0.000 2.337 151 Q HA 0.493 4.799 4.340 -0.056 0.000 0.266 151 Q C -2.611 173.429 176.000 0.066 0.000 1.023 151 Q CA -1.899 53.943 55.803 0.066 0.000 0.829 151 Q CB 2.926 31.703 28.738 0.065 0.000 1.306 151 Q HN 0.260 nan 8.270 nan 0.000 0.449 152 P HA -0.007 nan 4.420 nan 0.000 0.274 152 P C 0.094 177.444 177.300 0.082 0.000 1.237 152 P CA -0.057 63.089 63.100 0.077 0.000 0.793 152 P CB 1.627 33.376 31.700 0.082 0.000 0.977 153 S N 1.068 116.798 115.700 0.050 0.000 2.406 153 S HA 0.042 4.479 4.470 -0.056 0.000 0.224 153 S C 0.893 175.511 174.600 0.030 0.000 1.030 153 S CA 0.864 59.085 58.200 0.035 0.000 0.958 153 S CB -0.453 62.760 63.200 0.021 0.000 0.811 153 S HN 0.473 nan 8.310 nan 0.000 0.489 154 V N -0.781 119.131 119.914 -0.004 0.000 3.141 154 V HA 0.685 4.772 4.120 -0.056 0.000 0.312 154 V C -0.293 175.735 176.094 -0.110 0.000 1.157 154 V CA -1.487 60.733 62.300 -0.133 0.000 1.041 154 V CB 1.084 32.620 31.823 -0.478 0.000 1.071 154 V HN 0.257 nan 8.190 nan 0.000 0.441 155 L N 2.553 123.620 121.223 -0.260 0.000 2.593 155 L HA 0.223 4.530 4.340 -0.056 0.000 0.287 155 L C 0.245 176.908 176.870 -0.344 0.000 1.243 155 L CA 1.278 55.763 54.840 -0.590 0.000 0.890 155 L CB -0.128 41.562 42.059 -0.615 0.000 1.134 155 L HN 0.850 nan 8.230 nan 0.000 0.502 156 Q N 3.606 123.210 119.800 -0.326 0.000 2.257 156 Q HA 0.625 4.931 4.340 -0.056 0.000 0.262 156 Q C -1.103 174.805 176.000 -0.152 0.000 0.997 156 Q CA -0.541 55.164 55.803 -0.163 0.000 0.873 156 Q CB 2.307 30.991 28.738 -0.090 0.000 1.312 156 Q HN 0.574 nan 8.270 nan 0.000 0.450 157 V N 1.012 120.876 119.914 -0.083 0.000 2.925 157 V HA 0.765 4.852 4.120 -0.056 0.000 0.311 157 V C -1.619 174.468 176.094 -0.012 0.000 1.104 157 V CA -0.662 61.600 62.300 -0.062 0.000 0.954 157 V CB 2.383 34.162 31.823 -0.073 0.000 1.022 157 V HN 0.519 nan 8.190 nan 0.000 0.427 158 V N 5.983 125.900 119.914 0.006 0.000 2.891 158 V HA 0.635 4.721 4.120 -0.056 0.000 0.304 158 V C -1.297 174.820 176.094 0.038 0.000 1.171 158 V CA -0.670 61.658 62.300 0.047 0.000 0.943 158 V CB 2.584 34.456 31.823 0.082 0.000 1.037 158 V HN 0.990 nan 8.190 nan 0.000 0.427 159 N N 6.236 124.975 118.700 0.065 0.000 2.438 159 N HA 0.705 5.411 4.740 -0.056 0.000 0.282 159 N C -1.127 174.420 175.510 0.061 0.000 1.037 159 N CA -0.143 52.928 53.050 0.035 0.000 0.942 159 N CB 1.845 40.368 38.487 0.061 0.000 1.136 159 N HN 0.597 nan 8.380 nan 0.000 0.481 160 L N 2.686 123.895 121.223 -0.023 0.000 2.422 160 L HA 0.540 4.847 4.340 -0.056 0.000 0.264 160 L C -2.387 174.428 176.870 -0.091 0.000 0.984 160 L CA -1.916 52.861 54.840 -0.105 0.000 0.819 160 L CB 3.134 45.216 42.059 0.039 0.000 1.330 160 L HN 0.261 nan 8.230 nan 0.000 0.410 161 P HA 0.238 nan 4.420 nan 0.000 0.279 161 P C -0.510 176.768 177.300 -0.036 0.000 1.239 161 P CA -0.228 62.798 63.100 -0.123 0.000 0.789 161 P CB 1.254 32.827 31.700 -0.211 0.000 0.933 162 I N 2.119 122.698 120.570 0.015 0.000 2.634 162 I HA 0.088 4.224 4.170 -0.056 0.000 0.284 162 I C 0.604 176.661 176.117 -0.100 0.000 1.124 162 I CA -0.286 60.983 61.300 -0.052 0.000 1.417 162 I CB 0.744 38.662 38.000 -0.136 0.000 1.396 162 I HN 0.064 nan 8.210 nan 0.000 0.571 163 V N 5.364 125.182 119.914 -0.159 0.000 2.630 163 V HA 0.183 4.269 4.120 -0.056 0.000 0.305 163 V C -0.122 175.851 176.094 -0.202 0.000 1.046 163 V CA -0.896 61.261 62.300 -0.239 0.000 0.934 163 V CB 1.693 33.209 31.823 -0.512 0.000 1.003 163 V HN 0.649 nan 8.190 nan 0.000 0.451 164 E N 2.850 122.950 120.200 -0.166 0.000 2.502 164 E HA 0.040 4.356 4.350 -0.056 0.000 0.261 164 E C 1.158 177.692 176.600 -0.110 0.000 0.974 164 E CA 0.180 56.512 56.400 -0.114 0.000 0.936 164 E CB 0.278 29.929 29.700 -0.081 0.000 0.926 164 E HN 0.396 nan 8.360 nan 0.000 0.459 165 R N 3.558 124.023 120.500 -0.058 0.000 2.091 165 R HA -0.145 4.162 4.340 -0.056 0.000 0.238 165 R C -0.806 175.493 176.300 -0.002 0.000 1.136 165 R CA 1.487 57.578 56.100 -0.015 0.000 0.959 165 R CB -1.347 28.964 30.300 0.019 0.000 0.856 165 R HN 0.476 nan 8.270 nan 0.000 0.437 166 P HA -0.095 nan 4.420 nan 0.000 0.217 166 P C 1.501 178.804 177.300 0.006 0.000 1.150 166 P CA 0.981 64.086 63.100 0.008 0.000 0.832 166 P CB 0.036 31.738 31.700 0.003 0.000 0.787 167 V N -0.712 119.177 119.914 -0.041 0.000 2.358 167 V HA -0.261 3.826 4.120 -0.056 0.000 0.246 167 V C 2.493 178.541 176.094 -0.077 0.000 1.047 167 V CA 1.899 64.160 62.300 -0.065 0.000 1.035 167 V CB -1.466 30.265 31.823 -0.154 0.000 0.658 167 V HN 0.208 nan 8.190 nan 0.000 0.452 168 c N -0.135 118.386 118.600 -0.132 0.000 2.413 168 c HA -0.190 4.346 4.570 -0.056 0.000 0.276 168 c C 2.776 176.999 174.090 0.222 0.000 1.236 168 c CA 1.453 57.764 56.329 -0.031 0.000 1.735 168 c CB -0.961 41.517 42.510 -0.053 0.000 2.031 168 c HN 0.601 nan 8.230 nan 0.000 0.474 169 K N 0.778 121.274 120.400 0.161 0.000 2.063 169 K HA -0.192 4.094 4.320 -0.056 0.000 0.208 169 K C 1.164 177.850 176.600 0.143 0.000 1.048 169 K CA 1.955 58.339 56.287 0.161 0.000 0.928 169 K CB -0.269 32.293 32.500 0.104 0.000 0.713 169 K HN 0.371 nan 8.250 nan 0.000 0.442 170 D N -0.101 120.369 120.400 0.117 0.000 2.363 170 D HA -0.057 4.550 4.640 -0.056 0.000 0.226 170 D C 1.437 177.825 176.300 0.147 0.000 1.020 170 D CA 0.785 54.851 54.000 0.111 0.000 0.892 170 D CB 0.312 41.162 40.800 0.084 0.000 0.900 170 D HN 0.316 nan 8.370 nan 0.000 0.531 171 S N -1.762 114.065 115.700 0.212 0.000 2.535 171 S HA 0.098 4.534 4.470 -0.056 0.000 0.214 171 S C 0.854 175.592 174.600 0.229 0.000 0.980 171 S CA -0.238 58.116 58.200 0.256 0.000 0.907 171 S CB 0.655 64.111 63.200 0.426 0.000 0.790 171 S HN 0.052 nan 8.310 nan 0.000 0.510 172 T N 0.144 114.823 114.554 0.208 0.000 2.868 172 T HA 0.486 4.802 4.350 -0.056 0.000 0.306 172 T C -0.099 174.664 174.700 0.105 0.000 1.224 172 T CA -0.796 61.407 62.100 0.171 0.000 1.012 172 T CB 1.631 70.634 68.868 0.225 0.000 1.221 172 T HN 0.133 nan 8.240 nan 0.000 0.499 173 R N 1.194 121.732 120.500 0.064 0.000 2.280 173 R HA 0.271 4.578 4.340 -0.056 0.000 0.195 173 R C 0.589 176.881 176.300 -0.014 0.000 0.935 173 R CA -0.046 56.068 56.100 0.023 0.000 1.033 173 R CB 0.116 30.420 30.300 0.007 0.000 0.964 173 R HN 0.443 nan 8.270 nan 0.000 0.489 174 I N 1.916 122.469 120.570 -0.028 0.000 2.634 174 I HA 0.031 4.167 4.170 -0.056 0.000 0.284 174 I C 0.807 176.877 176.117 -0.078 0.000 1.124 174 I CA -0.250 60.975 61.300 -0.126 0.000 1.417 174 I CB 0.481 38.303 38.000 -0.298 0.000 1.396 174 I HN 0.022 nan 8.210 nan 0.000 0.571 175 R N 5.725 126.158 120.500 -0.112 0.000 2.316 175 R HA 0.279 4.585 4.340 -0.056 0.000 0.314 175 R C -0.750 175.532 176.300 -0.030 0.000 1.069 175 R CA -0.477 55.588 56.100 -0.059 0.000 0.959 175 R CB 0.404 30.658 30.300 -0.077 0.000 0.987 175 R HN 0.362 nan 8.270 nan 0.000 0.446 176 I N 4.201 124.802 120.570 0.052 0.000 2.428 176 I HA 0.193 4.329 4.170 -0.056 0.000 0.296 176 I C 0.936 177.115 176.117 0.103 0.000 0.985 176 I CA -0.234 61.146 61.300 0.133 0.000 1.260 176 I CB 1.251 39.395 38.000 0.239 0.000 1.389 176 I HN 0.740 nan 8.210 nan 0.000 0.484 177 T N 0.111 114.736 114.554 0.119 0.000 2.938 177 T HA 0.378 4.694 4.350 -0.056 0.000 0.285 177 T C 0.474 175.236 174.700 0.104 0.000 1.028 177 T CA -0.607 61.538 62.100 0.076 0.000 1.005 177 T CB 1.670 70.560 68.868 0.036 0.000 1.157 177 T HN 0.397 nan 8.240 nan 0.000 0.550 178 D N 0.326 120.760 120.400 0.056 0.000 2.371 178 D HA 0.028 4.635 4.640 -0.056 0.000 0.221 178 D C 1.015 177.335 176.300 0.035 0.000 0.986 178 D CA 0.478 54.504 54.000 0.044 0.000 0.899 178 D CB -0.136 40.657 40.800 -0.011 0.000 0.902 178 D HN 0.443 nan 8.370 nan 0.000 0.530 179 N N 0.283 119.019 118.700 0.061 0.000 2.314 179 N HA 0.074 4.780 4.740 -0.056 0.000 0.200 179 N C 0.308 175.954 175.510 0.227 0.000 1.135 179 N CA 0.196 53.298 53.050 0.088 0.000 0.835 179 N CB 0.281 38.780 38.487 0.021 0.000 0.989 179 N HN 0.393 nan 8.380 nan 0.000 0.478 180 M N -1.003 118.763 119.600 0.276 0.000 2.575 180 M HA 0.612 5.059 4.480 -0.056 0.000 0.284 180 M C -1.468 175.040 176.300 0.346 0.000 1.253 180 M CA -1.163 54.309 55.300 0.286 0.000 0.861 180 M CB 2.441 35.234 32.600 0.322 0.000 1.733 180 M HN -0.137 nan 8.290 nan 0.000 0.462 181 F N 0.027 120.056 119.950 0.132 0.000 2.626 181 F HA 0.907 5.400 4.527 -0.057 0.000 0.311 181 F C -1.103 174.560 175.800 -0.229 0.000 1.088 181 F CA -1.217 56.758 58.000 -0.041 0.000 0.949 181 F CB 0.967 39.892 39.000 -0.126 0.000 1.322 181 F HN 1.078 nan 8.300 nan 0.000 0.461 182 c N 1.831 120.279 118.600 -0.254 0.000 2.667 182 c HA 1.028 5.565 4.570 -0.056 0.000 0.323 182 c C -0.513 173.447 174.090 -0.216 0.000 1.214 182 c CA -0.010 55.951 56.329 -0.613 0.000 1.721 182 c CB 0.734 42.419 42.510 -1.374 0.000 2.275 182 c HN 1.568 nan 8.230 nan 0.000 0.491 183 A N 1.615 124.379 122.820 -0.093 0.000 2.520 183 A HA 0.740 5.026 4.320 -0.056 0.000 0.298 183 A C -1.453 176.228 177.584 0.162 0.000 1.051 183 A CA -0.500 51.550 52.037 0.021 0.000 0.690 183 A CB 0.645 19.661 19.000 0.026 0.000 1.281 183 A HN 0.919 nan 8.150 nan 0.000 0.402 184 Y N 0.980 121.385 120.300 0.175 0.000 2.300 184 Y HA 0.274 4.790 4.550 -0.057 0.000 0.328 184 Y C 1.473 177.465 175.900 0.152 0.000 1.270 184 Y CA 0.193 58.384 58.100 0.152 0.000 1.352 184 Y CB 1.196 39.704 38.460 0.081 0.000 1.286 184 Y HN 0.733 nan 8.280 nan 0.000 0.536 185 K N 1.032 121.641 120.400 0.350 0.000 2.426 185 K HA 0.052 4.338 4.320 -0.056 0.000 0.193 185 K C -0.133 176.553 176.600 0.142 0.000 1.028 185 K CA 0.046 56.481 56.287 0.247 0.000 1.047 185 K CB 0.044 32.692 32.500 0.247 0.000 0.821 185 K HN 0.574 nan 8.250 nan 0.000 0.513 186 K N 1.334 121.530 120.400 -0.341 0.000 2.675 186 K HA -0.266 4.020 4.320 -0.056 0.000 0.459 186 K C -0.159 176.232 176.600 -0.349 0.000 2.260 186 K CA 1.090 57.058 56.287 -0.532 0.000 1.686 186 K CB -0.111 31.691 32.500 -1.163 0.000 0.853 186 K HN 0.219 nan 8.250 nan 0.000 0.379 187 R N -0.258 120.152 120.500 -0.149 0.000 3.029 187 R HA 0.781 5.088 4.340 -0.056 0.000 0.239 187 R C -0.229 176.181 176.300 0.184 0.000 1.351 187 R CA -0.719 55.417 56.100 0.061 0.000 1.052 187 R CB 1.981 32.296 30.300 0.025 0.000 1.354 187 R HN 0.845 nan 8.270 nan 0.000 0.499 188 G N 0.786 109.684 108.800 0.164 0.000 2.521 188 G HA2 0.244 4.170 3.960 -0.056 0.000 0.589 188 G HA3 0.244 4.170 3.960 -0.056 0.000 0.589 188 G C -2.016 172.975 174.900 0.153 0.000 1.501 188 G CA -0.686 44.513 45.100 0.165 0.000 0.887 188 G HN 0.554 nan 8.290 nan 0.000 0.654 189 D N -0.436 120.040 120.400 0.126 0.000 2.728 189 D HA 0.736 5.343 4.640 -0.056 0.000 0.249 189 D C 0.270 176.641 176.300 0.119 0.000 1.225 189 D CA 0.659 54.735 54.000 0.125 0.000 0.748 189 D CB 1.683 42.531 40.800 0.080 0.000 1.326 189 D HN 1.187 nan 8.370 nan 0.000 0.426 190 A N 0.274 123.171 122.820 0.129 0.000 2.272 190 A HA 0.758 5.044 4.320 -0.056 0.000 0.275 190 A C -0.018 177.609 177.584 0.071 0.000 1.096 190 A CA -0.159 51.944 52.037 0.109 0.000 0.822 190 A CB 0.773 19.836 19.000 0.106 0.000 1.088 190 A HN 0.704 nan 8.150 nan 0.000 0.495 191 C N -0.922 118.424 119.300 0.076 0.000 3.314 191 C HA 0.602 5.028 4.460 -0.056 0.000 0.344 191 C C -0.382 174.664 174.990 0.092 0.000 1.461 191 C CA -0.421 58.642 59.018 0.074 0.000 1.249 191 C CB 0.985 28.767 27.740 0.070 0.000 1.632 191 C HN 1.140 nan 8.230 nan 0.000 0.452 192 E N 0.607 120.862 120.200 0.092 0.000 2.608 192 E HA 0.368 4.685 4.350 -0.056 0.000 0.259 192 E C 1.019 177.689 176.600 0.117 0.000 0.951 192 E CA 2.201 58.665 56.400 0.107 0.000 0.945 192 E CB -0.143 29.610 29.700 0.088 0.000 0.916 192 E HN 1.789 nan 8.360 nan 0.000 0.477 193 G N 4.440 113.321 108.800 0.136 0.000 2.234 193 G HA2 -0.259 3.667 3.960 -0.056 0.000 0.235 193 G HA3 -0.259 3.667 3.960 -0.056 0.000 0.235 193 G C 0.769 175.771 174.900 0.169 0.000 0.997 193 G CA 0.279 45.467 45.100 0.147 0.000 0.623 193 G HN 0.602 nan 8.290 nan 0.000 0.514 194 D N 1.100 121.591 120.400 0.151 0.000 2.348 194 D HA 0.217 4.823 4.640 -0.056 0.000 0.211 194 D C 1.388 177.778 176.300 0.151 0.000 0.998 194 D CA 0.709 54.796 54.000 0.145 0.000 0.873 194 D CB 0.117 40.989 40.800 0.119 0.000 0.925 194 D HN 0.374 nan 8.370 nan 0.000 0.524 195 S N -0.448 115.349 115.700 0.161 0.000 2.558 195 S HA 0.280 4.717 4.470 -0.056 0.000 0.291 195 S C 1.596 176.253 174.600 0.094 0.000 1.306 195 S CA 0.838 59.136 58.200 0.164 0.000 1.056 195 S CB 0.881 64.220 63.200 0.231 0.000 0.836 195 S HN 0.471 nan 8.310 nan 0.000 0.504 196 G N 1.974 110.829 108.800 0.091 0.000 2.225 196 G HA2 -0.198 3.728 3.960 -0.056 0.000 0.254 196 G HA3 -0.198 3.728 3.960 -0.056 0.000 0.254 196 G C 0.441 175.434 174.900 0.155 0.000 0.988 196 G CA -0.014 45.140 45.100 0.090 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.527 197 G N 0.918 109.822 108.800 0.173 0.000 2.606 197 G HA2 0.571 4.497 3.960 -0.056 0.000 0.252 197 G HA3 0.571 4.497 3.960 -0.056 0.000 0.252 197 G C -1.939 173.101 174.900 0.233 0.000 1.206 197 G CA -0.142 45.072 45.100 0.190 0.000 0.861 197 G HN 0.389 nan 8.290 nan 0.000 0.561 198 P HA 0.312 nan 4.420 nan 0.000 0.290 198 P C -1.470 176.004 177.300 0.290 0.000 1.275 198 P CA -0.566 62.689 63.100 0.259 0.000 0.841 198 P CB 1.601 33.430 31.700 0.216 0.000 1.042 199 F N 4.633 124.683 119.950 0.166 0.000 2.347 199 F HA 0.397 4.890 4.527 -0.056 0.000 0.366 199 F C -0.497 175.373 175.800 0.116 0.000 1.107 199 F CA -0.605 57.448 58.000 0.089 0.000 1.058 199 F CB 0.804 39.776 39.000 -0.046 0.000 1.236 199 F HN 0.173 nan 8.300 nan 0.000 0.456 200 V N 4.193 124.045 119.914 -0.103 0.000 2.919 200 V HA 0.718 4.805 4.120 -0.056 0.000 0.316 200 V C -0.690 175.444 176.094 0.066 0.000 1.077 200 V CA -0.945 61.403 62.300 0.080 0.000 0.977 200 V CB 2.096 34.033 31.823 0.191 0.000 1.039 200 V HN 0.833 nan 8.190 nan 0.000 0.441 201 M N 2.319 122.031 119.600 0.187 0.000 2.446 201 M HA 0.517 4.964 4.480 -0.056 0.000 0.294 201 M C -0.954 175.280 176.300 -0.110 0.000 1.158 201 M CA -0.533 54.797 55.300 0.050 0.000 0.899 201 M CB 2.753 35.373 32.600 0.033 0.000 1.687 201 M HN 0.798 nan 8.290 nan 0.000 0.455 202 K N 1.422 121.501 120.400 -0.535 0.000 2.253 202 K HA 0.371 4.658 4.320 -0.056 0.000 0.277 202 K C 0.283 176.653 176.600 -0.383 0.000 1.053 202 K CA -0.139 55.625 56.287 -0.872 0.000 0.892 202 K CB 1.471 33.032 32.500 -1.564 0.000 1.102 202 K HN 0.756 nan 8.250 nan 0.000 0.469 203 S N 3.919 119.521 115.700 -0.164 0.000 2.118 203 S HA -0.195 4.241 4.470 -0.056 0.000 0.160 203 S C 0.862 175.390 174.600 -0.121 0.000 1.407 203 S CA 1.398 59.555 58.200 -0.071 0.000 2.425 203 S CB -0.434 62.816 63.200 0.084 0.000 0.270 203 S HN 1.039 nan 8.310 nan 0.000 0.349 204 N N 0.443 119.143 118.700 -0.001 0.000 2.231 204 N HA -0.384 4.323 4.740 -0.056 0.000 0.232 204 N C -0.287 175.219 175.510 -0.008 0.000 1.357 204 N CA 1.232 54.291 53.050 0.014 0.000 0.795 204 N CB -1.856 36.665 38.487 0.057 0.000 1.266 204 N HN 0.705 nan 8.380 nan 0.000 0.616 205 N N -1.373 117.298 118.700 -0.048 0.000 2.708 205 N HA -0.209 4.498 4.740 -0.056 0.000 0.249 205 N C -0.856 174.573 175.510 -0.135 0.000 1.097 205 N CA 1.381 54.365 53.050 -0.109 0.000 0.710 205 N CB -0.769 37.674 38.487 -0.074 0.000 1.032 205 N HN 0.585 nan 8.380 nan 0.000 0.551 206 R N -0.727 119.700 120.500 -0.121 0.000 2.604 206 R HA 0.434 4.740 4.340 -0.056 0.000 0.287 206 R C -0.596 175.518 176.300 -0.309 0.000 0.970 206 R CA -0.678 55.317 56.100 -0.175 0.000 0.946 206 R CB 0.863 31.022 30.300 -0.235 0.000 1.127 206 R HN 0.133 nan 8.270 nan 0.000 0.473 207 W N 1.780 122.918 121.300 -0.270 0.000 2.316 207 W HA 0.258 4.888 4.660 -0.049 0.000 0.311 207 W C -0.469 175.703 176.519 -0.579 0.000 1.217 207 W CA 0.126 57.286 57.345 -0.308 0.000 1.199 207 W CB 0.492 29.760 29.460 -0.321 0.000 1.202 207 W HN 0.390 nan 8.180 nan 0.000 0.528 208 Y N 1.392 121.679 120.300 -0.022 0.000 2.409 208 Y HA 0.209 4.726 4.550 -0.055 0.000 0.343 208 Y C 0.172 176.053 175.900 -0.031 0.000 0.973 208 Y CA -1.322 56.741 58.100 -0.061 0.000 1.064 208 Y CB 1.793 40.228 38.460 -0.043 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.634 123.488 119.800 0.090 0.000 2.361 209 Q HA 0.195 4.502 4.340 -0.056 0.000 0.250 209 Q C 0.044 176.178 176.000 0.224 0.000 1.023 209 Q CA -0.381 55.494 55.803 0.121 0.000 0.915 209 Q CB 0.609 29.385 28.738 0.063 0.000 1.238 209 Q HN 0.765 nan 8.270 nan 0.000 0.451 210 M N 1.890 121.662 119.600 0.287 0.000 2.435 210 M HA 0.257 4.703 4.480 -0.056 0.000 0.265 210 M C 0.771 177.287 176.300 0.360 0.000 1.104 210 M CA 0.573 56.022 55.300 0.249 0.000 1.140 210 M CB -0.039 32.658 32.600 0.162 0.000 1.372 210 M HN 0.560 nan 8.290 nan 0.000 0.456 211 G N 0.106 109.199 108.800 0.490 0.000 2.725 211 G HA2 0.744 4.670 3.960 -0.056 0.000 0.288 211 G HA3 0.744 4.670 3.960 -0.056 0.000 0.288 211 G C -1.454 173.674 174.900 0.380 0.000 1.399 211 G CA -0.599 44.758 45.100 0.427 0.000 0.859 211 G HN 0.134 nan 8.290 nan 0.000 0.479 212 I N 0.563 121.323 120.570 0.316 0.000 2.466 212 I HA 0.248 4.384 4.170 -0.056 0.000 0.289 212 I C -0.037 176.238 176.117 0.265 0.000 1.026 212 I CA -1.038 60.436 61.300 0.290 0.000 1.078 212 I CB 2.366 40.495 38.000 0.214 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.068 125.145 119.914 0.271 0.000 2.539 213 V HA -0.064 4.022 4.120 -0.056 0.000 0.300 213 V C 0.901 177.020 176.094 0.042 0.000 1.019 213 V CA 0.848 63.171 62.300 0.039 0.000 1.160 213 V CB 0.679 32.576 31.823 0.124 0.000 0.901 213 V HN 0.983 nan 8.190 nan 0.000 0.481 214 S N 5.190 120.831 115.700 -0.098 0.000 3.142 214 S HA 0.338 4.774 4.470 -0.056 0.000 0.223 214 S C 0.041 174.767 174.600 0.211 0.000 0.939 214 S CA 0.054 58.355 58.200 0.169 0.000 0.826 214 S CB 0.504 63.829 63.200 0.209 0.000 0.823 214 S HN 0.883 nan 8.310 nan 0.000 0.612 215 W N -0.111 121.129 121.300 -0.102 0.000 2.961 215 W HA 0.656 5.282 4.660 -0.057 0.000 0.368 215 W C -0.438 176.072 176.519 -0.015 0.000 1.213 215 W CA -0.482 56.803 57.345 -0.098 0.000 1.173 215 W CB 0.326 29.699 29.460 -0.146 0.000 1.487 215 W HN 0.531 nan 8.180 nan 0.000 0.585 216 G N 0.082 109.056 108.800 0.290 0.000 2.488 216 G HA2 0.495 4.421 3.960 -0.056 0.000 0.301 216 G HA3 0.495 4.421 3.960 -0.056 0.000 0.301 216 G C -2.002 173.077 174.900 0.300 0.000 1.339 216 G CA -0.830 44.362 45.100 0.153 0.000 0.803 216 G HN 0.526 nan 8.290 nan 0.000 0.482 220 C N 0.567 119.891 119.300 0.039 0.000 3.370 220 C HA 0.801 5.227 4.460 -0.056 0.000 0.190 220 C C 0.165 175.170 174.990 0.026 0.000 1.647 220 C CA -0.562 58.477 59.018 0.036 0.000 1.277 220 C CB -1.334 26.432 27.740 0.045 0.000 2.037 220 C HN 0.637 nan 8.230 nan 0.000 0.537 221 R N 0.181 120.666 120.500 -0.025 0.000 3.329 221 R HA 0.139 4.446 4.340 -0.056 0.000 0.251 221 R C -2.128 174.129 176.300 -0.072 0.000 1.023 221 R CA -0.726 55.356 56.100 -0.029 0.000 1.009 221 R CB 0.692 30.984 30.300 -0.013 0.000 1.250 221 R HN 0.181 nan 8.270 nan 0.000 0.518 222 D N 0.539 120.908 120.400 -0.051 0.000 2.455 222 D HA 0.264 4.870 4.640 -0.056 0.000 0.241 222 D C 1.370 177.617 176.300 -0.089 0.000 1.138 222 D CA 2.268 56.229 54.000 -0.065 0.000 0.877 222 D CB 0.827 41.612 40.800 -0.024 0.000 1.187 222 D HN 0.738 nan 8.370 nan 0.000 0.451 223 G N 1.473 110.183 108.800 -0.151 0.000 2.179 223 G HA2 -0.251 3.675 3.960 -0.056 0.000 0.260 223 G HA3 -0.251 3.675 3.960 -0.056 0.000 0.260 223 G C 0.322 175.101 174.900 -0.202 0.000 0.977 223 G CA 0.216 45.247 45.100 -0.115 0.000 0.641 223 G HN 0.413 nan 8.290 nan 0.000 0.533 224 K N -0.559 119.624 120.400 -0.361 0.000 2.281 224 K HA 0.793 5.079 4.320 -0.056 0.000 0.242 224 K C -0.822 175.401 176.600 -0.629 0.000 0.971 224 K CA -0.681 55.451 56.287 -0.259 0.000 0.834 224 K CB 1.610 34.074 32.500 -0.060 0.000 1.181 224 K HN 0.212 nan 8.250 nan 0.000 0.435 225 Y N -1.533 118.778 120.300 0.019 0.000 2.581 225 Y HA 0.454 4.971 4.550 -0.056 0.000 0.345 225 Y C 0.752 176.535 175.900 -0.196 0.000 1.036 225 Y CA -1.174 56.861 58.100 -0.109 0.000 1.042 225 Y CB 1.871 40.184 38.460 -0.246 0.000 1.289 225 Y HN 0.683 nan 8.280 nan 0.000 0.471 226 G N 0.881 109.647 108.800 -0.057 0.000 2.444 226 G HA2 0.481 4.407 3.960 -0.056 0.000 0.268 226 G HA3 0.481 4.407 3.960 -0.056 0.000 0.268 226 G C -1.511 173.045 174.900 -0.574 0.000 1.203 226 G CA -0.157 44.809 45.100 -0.223 0.000 0.835 226 G HN 0.314 nan 8.290 nan 0.000 0.543 227 F N 0.250 119.656 119.950 -0.906 0.000 2.480 227 F HA 0.572 5.065 4.527 -0.057 0.000 0.329 227 F C -0.468 174.689 175.800 -1.072 0.000 1.091 227 F CA -0.442 56.976 58.000 -0.969 0.000 0.972 227 F CB 2.101 40.159 39.000 -1.569 0.000 1.150 227 F HN 0.323 nan 8.300 nan 0.000 0.467 228 Y N -0.160 119.755 120.300 -0.642 0.000 2.499 228 Y HA 0.425 4.940 4.550 -0.057 0.000 0.347 228 Y C 0.161 175.790 175.900 -0.452 0.000 0.987 228 Y CA -1.455 56.260 58.100 -0.641 0.000 1.044 228 Y CB 1.583 39.336 38.460 -1.178 0.000 1.245 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.506 117.062 114.554 0.003 0.000 2.870 229 T HA -0.029 4.288 4.350 -0.056 0.000 0.300 229 T C -0.236 174.596 174.700 0.219 0.000 0.989 229 T CA -0.092 62.086 62.100 0.131 0.000 1.139 229 T CB -0.142 68.824 68.868 0.164 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.383 123.581 119.070 0.214 0.000 3.067 230 H HA 0.164 4.686 4.556 -0.056 0.000 0.265 230 H C 0.997 176.478 175.328 0.255 0.000 1.234 230 H CA -0.463 55.793 56.048 0.347 0.000 1.452 230 H CB 0.055 29.997 29.762 0.301 0.000 1.527 230 H HN 0.384 nan 8.280 nan 0.000 0.486 231 V N 6.135 126.294 119.914 0.408 0.000 2.287 231 V HA -0.295 3.792 4.120 -0.056 0.000 0.248 231 V C 2.228 178.538 176.094 0.360 0.000 1.053 231 V CA 1.936 64.442 62.300 0.343 0.000 1.027 231 V CB -0.903 31.096 31.823 0.293 0.000 0.646 231 V HN 0.615 nan 8.190 nan 0.000 0.447 232 F N 1.302 121.460 119.950 0.347 0.000 2.134 232 F HA -0.149 4.344 4.527 -0.057 0.000 0.299 232 F C 2.556 178.489 175.800 0.222 0.000 1.097 232 F CA 1.573 59.733 58.000 0.267 0.000 1.264 232 F CB -0.375 38.771 39.000 0.242 0.000 1.001 232 F HN -0.048 nan 8.300 nan 0.000 0.479 233 R N 0.473 120.960 120.500 -0.023 0.000 2.159 233 R HA -0.076 4.231 4.340 -0.056 0.000 0.237 233 R C 1.622 177.806 176.300 -0.193 0.000 1.131 233 R CA 1.204 57.116 56.100 -0.314 0.000 0.982 233 R CB -0.745 29.343 30.300 -0.352 0.000 0.868 233 R HN 0.394 nan 8.270 nan 0.000 0.453 234 L N -0.201 121.007 121.223 -0.025 0.000 2.910 234 L HA 0.197 4.503 4.340 -0.056 0.000 0.252 234 L C 1.890 178.857 176.870 0.162 0.000 1.195 234 L CA -0.139 54.767 54.840 0.110 0.000 1.003 234 L CB 0.186 42.356 42.059 0.186 0.000 1.328 234 L HN -0.054 nan 8.230 nan 0.000 0.540 235 K N 1.089 121.483 120.400 -0.011 0.000 2.148 235 K HA -0.139 4.148 4.320 -0.056 0.000 0.204 235 K C 1.830 178.438 176.600 0.013 0.000 1.050 235 K CA 1.192 57.492 56.287 0.022 0.000 0.942 235 K CB 0.237 32.733 32.500 -0.007 0.000 0.724 235 K HN 0.227 nan 8.250 nan 0.000 0.446 236 K N -0.468 119.923 120.400 -0.015 0.000 2.063 236 K HA -0.218 4.069 4.320 -0.056 0.000 0.208 236 K C 1.813 178.439 176.600 0.043 0.000 1.048 236 K CA 1.853 58.142 56.287 0.004 0.000 0.928 236 K CB -0.311 32.193 32.500 0.006 0.000 0.713 236 K HN 0.326 nan 8.250 nan 0.000 0.442 237 W N 1.864 123.141 121.300 -0.038 0.000 2.358 237 W HA -0.125 4.500 4.660 -0.057 0.000 0.303 237 W C 1.538 178.009 176.519 -0.079 0.000 1.208 237 W CA 1.210 58.521 57.345 -0.056 0.000 1.274 237 W CB -0.229 29.214 29.460 -0.029 0.000 1.138 237 W HN -0.079 nan 8.180 nan 0.000 0.515 238 I N 0.489 120.988 120.570 -0.119 0.000 2.127 238 I HA -0.361 3.775 4.170 -0.056 0.000 0.241 238 I C 2.532 178.366 176.117 -0.471 0.000 1.075 238 I CA 1.885 62.950 61.300 -0.391 0.000 1.334 238 I CB -0.869 37.092 38.000 -0.065 0.000 1.040 238 I HN 0.056 nan 8.210 nan 0.000 0.405 239 Q N 1.347 120.983 119.800 -0.273 0.000 2.084 239 Q HA -0.241 4.066 4.340 -0.056 0.000 0.202 239 Q C 2.093 177.912 176.000 -0.302 0.000 0.978 239 Q CA 1.798 57.453 55.803 -0.248 0.000 0.844 239 Q CB -0.253 28.407 28.738 -0.129 0.000 0.898 239 Q HN 0.336 nan 8.270 nan 0.000 0.426 240 K N -0.906 119.312 120.400 -0.304 0.000 2.026 240 K HA -0.130 4.157 4.320 -0.056 0.000 0.208 240 K C 1.850 178.226 176.600 -0.373 0.000 1.048 240 K CA 1.617 57.733 56.287 -0.285 0.000 0.929 240 K CB -0.146 32.221 32.500 -0.222 0.000 0.713 240 K HN 0.140 nan 8.250 nan 0.000 0.439 241 V N 1.728 121.291 119.914 -0.585 0.000 2.295 241 V HA -0.269 3.818 4.120 -0.056 0.000 0.246 241 V C 2.348 178.127 176.094 -0.526 0.000 1.049 241 V CA 1.884 63.841 62.300 -0.571 0.000 1.024 241 V CB -0.343 30.860 31.823 -1.034 0.000 0.648 241 V HN 0.343 nan 8.190 nan 0.000 0.447 242 I N -0.021 120.099 120.570 -0.751 0.000 2.252 242 I HA -0.200 3.936 4.170 -0.056 0.000 0.245 242 I C 2.237 178.161 176.117 -0.322 0.000 1.102 242 I CA 1.473 62.317 61.300 -0.761 0.000 1.385 242 I CB -0.486 37.002 38.000 -0.855 0.000 1.064 242 I HN 0.308 nan 8.210 nan 0.000 0.414 243 D N 0.311 120.541 120.400 -0.284 0.000 2.144 243 D HA -0.222 4.385 4.640 -0.056 0.000 0.199 243 D C 2.084 178.269 176.300 -0.191 0.000 0.984 243 D CA 1.119 55.008 54.000 -0.186 0.000 0.834 243 D CB -0.147 40.551 40.800 -0.169 0.000 0.955 243 D HN 0.391 nan 8.370 nan 0.000 0.465 244 Q N -1.009 118.619 119.800 -0.287 0.000 2.096 244 Q HA -0.045 4.262 4.340 -0.056 0.000 0.197 244 Q C 0.893 176.573 176.000 -0.533 0.000 0.964 244 Q CA 0.862 56.378 55.803 -0.478 0.000 0.838 244 Q CB 0.108 28.397 28.738 -0.748 0.000 0.906 244 Q HN 0.253 nan 8.270 nan 0.000 0.444 245 F N -0.767 119.155 119.950 -0.046 0.000 2.639 245 F HA 0.429 4.923 4.527 -0.056 0.000 0.302 245 F C 0.717 176.666 175.800 0.248 0.000 1.097 245 F CA 0.015 58.078 58.000 0.106 0.000 1.294 245 F CB 1.321 40.406 39.000 0.142 0.000 1.027 245 F HN 0.032 nan 8.300 nan 0.000 0.550 246 G N 0.000 108.988 108.800 0.313 0.000 5.446 246 G HA2 0.000 3.926 3.960 -0.056 0.000 0.244 246 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 246 G CA 0.000 45.323 45.100 0.371 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925