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 2bkq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDPVVLSYMD SLLRQSDVSL LDPPSWLNDH IIGFAFEYFA NSQFHDSSDH DATA SEQUENCE VSFISPEVTQ FIKCTSNPAE IAMFLEPLDL PNKRVVFLAI NDNSNQAAGG DATA SEQUENCE SHWSLLVYLQ DKNSFFHYDS HSRSNSVHAK QVAEKLEAFL GRXXXKLAFV DATA SEQUENCE EEKAPAQQNS YDCGMYVICN TEALCQNFFR QQTESLLQLL TPAYITKKRG DATA SEQUENCE EWKDLIATLA KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 1.403 121.789 120.400 -0.022 0.000 2.446 2 D HA 0.651 5.291 4.640 -0.000 0.000 0.251 2 D C -2.691 173.587 176.300 -0.037 0.000 1.137 2 D CA -1.139 52.843 54.000 -0.030 0.000 0.890 2 D CB 1.220 42.001 40.800 -0.032 0.000 1.071 2 D HN 0.352 nan 8.370 nan 0.000 0.528 3 P HA 0.049 nan 4.420 nan 0.000 0.268 3 P C -0.398 176.872 177.300 -0.049 0.000 1.205 3 P CA -0.443 62.635 63.100 -0.038 0.000 0.771 3 P CB 0.789 32.468 31.700 -0.036 0.000 0.858 4 V N 4.247 124.134 119.914 -0.046 0.000 2.446 4 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 4 V C 1.656 177.717 176.094 -0.054 0.000 1.030 4 V CA 0.432 62.700 62.300 -0.053 0.000 1.033 4 V CB 0.538 32.339 31.823 -0.037 0.000 0.993 4 V HN 0.503 nan 8.190 nan 0.000 0.477 5 V N 3.308 123.178 119.914 -0.074 0.000 3.431 5 V HA 0.443 4.563 4.120 -0.000 0.000 0.253 5 V C 0.190 176.235 176.094 -0.081 0.000 1.184 5 V CA 0.388 62.642 62.300 -0.076 0.000 1.104 5 V CB 0.391 32.159 31.823 -0.091 0.000 0.799 5 V HN 0.525 nan 8.190 nan 0.000 0.462 6 L N 0.312 121.481 121.223 -0.090 0.000 2.482 6 L HA 0.765 5.105 4.340 -0.000 0.000 0.263 6 L C -0.769 176.092 176.870 -0.015 0.000 0.957 6 L CA -0.145 54.653 54.840 -0.070 0.000 0.836 6 L CB 2.211 44.165 42.059 -0.174 0.000 1.324 6 L HN 0.082 nan 8.230 nan 0.000 0.406 7 S N 3.889 119.619 115.700 0.050 0.000 2.530 7 S HA 0.632 5.102 4.470 -0.000 0.000 0.322 7 S C -1.645 173.072 174.600 0.194 0.000 1.085 7 S CA -0.270 57.984 58.200 0.091 0.000 1.096 7 S CB 0.384 63.617 63.200 0.054 0.000 0.988 7 S HN 0.598 nan 8.310 nan 0.000 0.466 8 Y N 7.610 127.970 120.300 0.099 0.000 2.354 8 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 8 Y C 0.427 176.427 175.900 0.166 0.000 1.011 8 Y CA -0.811 57.396 58.100 0.178 0.000 1.099 8 Y CB 0.643 39.314 38.460 0.353 0.000 1.179 8 Y HN 0.822 nan 8.280 nan 0.000 0.442 9 M N 2.091 121.455 119.600 -0.393 0.000 7.319 9 M HA -0.378 4.102 4.480 -0.000 0.000 0.305 9 M C -0.069 176.206 176.300 -0.043 0.000 0.480 9 M CA 2.061 57.216 55.300 -0.242 0.000 1.311 9 M CB -1.575 30.886 32.600 -0.232 0.000 0.421 9 M HN 0.817 nan 8.290 nan 0.000 0.673 10 D N 1.162 121.575 120.400 0.021 0.000 2.772 10 D HA 0.434 5.074 4.640 -0.000 0.000 0.272 10 D C -1.134 175.220 176.300 0.090 0.000 1.314 10 D CA 0.178 54.207 54.000 0.049 0.000 0.835 10 D CB 0.442 41.267 40.800 0.042 0.000 1.080 10 D HN 0.398 nan 8.370 nan 0.000 0.482 11 S N -0.108 115.669 115.700 0.130 0.000 2.521 11 S HA 0.511 4.981 4.470 -0.000 0.000 0.295 11 S C -0.498 174.177 174.600 0.125 0.000 1.098 11 S CA -0.782 57.513 58.200 0.158 0.000 0.999 11 S CB 1.524 64.874 63.200 0.250 0.000 1.034 11 S HN 0.178 nan 8.310 nan 0.000 0.483 12 L N 3.164 124.424 121.223 0.062 0.000 2.289 12 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 12 L C -0.702 176.135 176.870 -0.055 0.000 1.049 12 L CA -0.605 54.237 54.840 0.003 0.000 0.804 12 L CB 0.677 42.722 42.059 -0.022 0.000 1.195 12 L HN 0.385 nan 8.230 nan 0.000 0.428 13 L N 4.040 125.207 121.223 -0.094 0.000 2.295 13 L HA 0.511 4.851 4.340 -0.000 0.000 0.285 13 L C 0.162 176.943 176.870 -0.148 0.000 1.035 13 L CA -0.483 54.260 54.840 -0.162 0.000 0.806 13 L CB 1.542 43.447 42.059 -0.257 0.000 1.214 13 L HN 0.633 nan 8.230 nan 0.000 0.426 14 R N 0.879 121.284 120.500 -0.158 0.000 2.674 14 R HA 0.191 4.531 4.340 -0.000 0.000 0.266 14 R C 0.456 176.694 176.300 -0.102 0.000 1.016 14 R CA -0.778 55.251 56.100 -0.120 0.000 1.062 14 R CB 1.188 31.415 30.300 -0.121 0.000 1.142 14 R HN 0.423 nan 8.270 nan 0.000 0.517 15 Q N 1.002 120.755 119.800 -0.078 0.000 2.096 15 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 15 Q C 1.675 177.643 176.000 -0.054 0.000 0.982 15 Q CA 2.606 58.370 55.803 -0.065 0.000 0.850 15 Q CB -0.234 28.474 28.738 -0.050 0.000 0.901 15 Q HN 0.728 nan 8.270 nan 0.000 0.422 16 S N -0.312 115.360 115.700 -0.047 0.000 2.400 16 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 16 S C 1.428 176.016 174.600 -0.019 0.000 1.025 16 S CA 1.322 59.506 58.200 -0.027 0.000 0.993 16 S CB -0.419 62.770 63.200 -0.018 0.000 0.808 16 S HN 0.415 nan 8.310 nan 0.000 0.478 17 D N 1.608 121.983 120.400 -0.042 0.000 2.091 17 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 17 D C 2.227 178.503 176.300 -0.039 0.000 0.980 17 D CA 1.216 55.202 54.000 -0.023 0.000 0.831 17 D CB -0.540 40.224 40.800 -0.059 0.000 0.987 17 D HN 0.363 nan 8.370 nan 0.000 0.460 18 V N 1.364 121.234 119.914 -0.073 0.000 2.407 18 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 18 V C 2.443 178.505 176.094 -0.054 0.000 1.055 18 V CA 1.425 63.674 62.300 -0.084 0.000 1.049 18 V CB -0.535 31.222 31.823 -0.110 0.000 0.662 18 V HN 0.109 nan 8.190 nan 0.000 0.455 19 S N 0.156 115.831 115.700 -0.041 0.000 2.440 19 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 19 S C 1.814 176.403 174.600 -0.018 0.000 1.010 19 S CA 1.165 59.347 58.200 -0.029 0.000 0.972 19 S CB -0.394 62.792 63.200 -0.023 0.000 0.774 19 S HN 0.510 nan 8.310 nan 0.000 0.501 20 L N 0.746 121.965 121.223 -0.006 0.000 2.265 20 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 20 L C 1.828 178.696 176.870 -0.003 0.000 1.117 20 L CA 0.772 55.622 54.840 0.016 0.000 0.782 20 L CB -0.484 41.600 42.059 0.041 0.000 0.914 20 L HN 0.325 nan 8.230 nan 0.000 0.441 21 L N -0.898 120.311 121.223 -0.023 0.000 2.465 21 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 21 L C 0.131 176.987 176.870 -0.024 0.000 1.145 21 L CA 0.212 55.037 54.840 -0.025 0.000 0.834 21 L CB -0.248 41.799 42.059 -0.019 0.000 0.944 21 L HN 0.192 nan 8.230 nan 0.000 0.451 22 D N 0.783 121.162 120.400 -0.034 0.000 2.312 22 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 22 D C -2.184 174.060 176.300 -0.092 0.000 1.150 22 D CA -1.633 52.337 54.000 -0.049 0.000 0.870 22 D CB 0.795 41.566 40.800 -0.048 0.000 1.153 22 D HN -0.097 nan 8.370 nan 0.000 0.457 23 P HA 0.117 nan 4.420 nan 0.000 0.269 23 P C -1.987 175.121 177.300 -0.321 0.000 1.215 23 P CA -0.963 61.951 63.100 -0.311 0.000 0.780 23 P CB -0.008 31.607 31.700 -0.142 0.000 0.898 24 P HA 0.169 nan 4.420 nan 0.000 0.241 24 P C -0.640 176.232 177.300 -0.712 0.000 1.783 24 P CA -0.049 62.349 63.100 -1.171 0.000 1.052 24 P CB 0.109 31.326 31.700 -0.804 0.000 1.594 25 S N 0.195 115.715 115.700 -0.299 0.000 2.592 25 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 25 S C -0.383 174.303 174.600 0.144 0.000 1.326 25 S CA -0.219 57.999 58.200 0.030 0.000 1.024 25 S CB 0.420 63.640 63.200 0.034 0.000 0.921 25 S HN 0.177 nan 8.310 nan 0.000 0.527 26 W N 2.029 123.379 121.300 0.083 0.000 2.417 26 W HA 0.484 5.144 4.660 0.000 0.000 0.317 26 W C -0.170 176.415 176.519 0.111 0.000 1.121 26 W CA -0.760 56.682 57.345 0.161 0.000 1.208 26 W CB 0.255 29.829 29.460 0.189 0.000 1.253 26 W HN 0.369 nan 8.180 nan 0.000 0.533 27 L N 4.509 125.889 121.223 0.262 0.000 2.452 27 L HA 0.198 4.538 4.340 -0.000 0.000 0.267 27 L C 0.561 177.526 176.870 0.157 0.000 1.188 27 L CA -0.481 54.399 54.840 0.067 0.000 0.821 27 L CB 0.151 42.102 42.059 -0.179 0.000 1.102 27 L HN 0.548 nan 8.230 nan 0.000 0.470 28 N N -0.026 118.726 118.700 0.086 0.000 2.906 28 N HA 0.151 4.891 4.740 -0.000 0.000 0.327 28 N C 0.005 175.534 175.510 0.031 0.000 1.344 28 N CA -0.728 52.434 53.050 0.187 0.000 0.823 28 N CB 0.268 38.855 38.487 0.167 0.000 1.351 28 N HN 0.510 nan 8.380 nan 0.000 0.604 29 D N -1.513 118.932 120.400 0.074 0.000 2.269 29 D HA -0.115 4.524 4.640 -0.000 0.000 0.208 29 D C 1.157 177.373 176.300 -0.141 0.000 0.963 29 D CA 1.363 55.332 54.000 -0.052 0.000 0.864 29 D CB -0.700 40.107 40.800 0.011 0.000 0.936 29 D HN 0.687 nan 8.370 nan 0.000 0.505 30 H N -0.092 118.982 119.070 0.006 0.000 2.357 30 H HA 0.018 4.573 4.556 -0.000 0.000 0.301 30 H C 1.824 177.144 175.328 -0.013 0.000 1.082 30 H CA 0.968 57.022 56.048 0.010 0.000 1.342 30 H CB 0.182 29.951 29.762 0.012 0.000 1.389 30 H HN 0.053 nan 8.280 nan 0.000 0.511 31 I N 0.376 120.969 120.570 0.037 0.000 2.286 31 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 31 I C 2.255 178.246 176.117 -0.210 0.000 1.104 31 I CA 1.231 62.496 61.300 -0.059 0.000 1.397 31 I CB -0.783 37.147 38.000 -0.116 0.000 1.072 31 I HN 0.297 nan 8.210 nan 0.000 0.417 32 I N 0.874 121.210 120.570 -0.390 0.000 2.226 32 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 32 I C 2.698 178.551 176.117 -0.439 0.000 1.100 32 I CA 1.542 62.488 61.300 -0.591 0.000 1.374 32 I CB -0.775 36.623 38.000 -1.003 0.000 1.057 32 I HN 0.208 nan 8.210 nan 0.000 0.413 33 G N 0.670 109.321 108.800 -0.249 0.000 2.440 33 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 33 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 33 G C 1.618 176.541 174.900 0.038 0.000 1.154 33 G CA 0.717 45.773 45.100 -0.073 0.000 0.767 33 G HN 0.370 nan 8.290 nan 0.000 0.552 34 F N 2.585 122.499 119.950 -0.059 0.000 2.095 34 F HA 0.018 4.544 4.527 -0.000 0.000 0.298 34 F C 2.745 178.483 175.800 -0.102 0.000 1.104 34 F CA 1.417 59.401 58.000 -0.027 0.000 1.232 34 F CB -0.471 38.494 39.000 -0.058 0.000 0.987 34 F HN 0.232 nan 8.300 nan 0.000 0.475 35 A N 0.254 122.738 122.820 -0.559 0.000 1.883 35 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 35 A C 2.129 179.282 177.584 -0.718 0.000 1.186 35 A CA 1.801 53.278 52.037 -0.933 0.000 0.624 35 A CB -1.509 16.802 19.000 -1.149 0.000 0.822 35 A HN 0.431 nan 8.150 nan 0.000 0.444 36 F N 0.299 119.949 119.950 -0.499 0.000 2.134 36 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 36 F C 2.469 178.142 175.800 -0.212 0.000 1.097 36 F CA 1.331 59.198 58.000 -0.223 0.000 1.264 36 F CB -0.787 38.257 39.000 0.073 0.000 1.001 36 F HN 0.362 nan 8.300 nan 0.000 0.479 37 E N -1.525 118.714 120.200 0.065 0.000 2.150 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 37 E C 2.057 178.699 176.600 0.069 0.000 0.985 37 E CA 1.115 57.588 56.400 0.122 0.000 0.814 37 E CB -0.429 29.423 29.700 0.253 0.000 0.752 37 E HN 0.465 nan 8.360 nan 0.000 0.466 38 Y N 0.481 120.549 120.300 -0.387 0.000 2.145 38 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 38 Y C 1.890 177.644 175.900 -0.243 0.000 1.145 38 Y CA 1.460 59.264 58.100 -0.494 0.000 1.148 38 Y CB -0.197 37.630 38.460 -1.054 0.000 0.981 38 Y HN -0.060 nan 8.280 nan 0.000 0.507 39 F N 0.022 119.819 119.950 -0.256 0.000 2.091 39 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 39 F C 2.621 178.190 175.800 -0.384 0.000 1.103 39 F CA 1.157 58.894 58.000 -0.439 0.000 1.228 39 F CB -1.575 36.711 39.000 -1.190 0.000 0.984 39 F HN 0.160 nan 8.300 nan 0.000 0.477 40 A N -0.145 122.562 122.820 -0.189 0.000 1.898 40 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 40 A C 2.005 179.661 177.584 0.121 0.000 1.181 40 A CA 1.861 54.002 52.037 0.173 0.000 0.620 40 A CB -0.570 18.593 19.000 0.271 0.000 0.819 40 A HN 0.389 nan 8.150 nan 0.000 0.442 41 N N -1.654 117.080 118.700 0.056 0.000 2.254 41 N HA 0.049 4.788 4.740 -0.000 0.000 0.190 41 N C 1.254 176.818 175.510 0.090 0.000 1.107 41 N CA 1.041 54.156 53.050 0.107 0.000 0.869 41 N CB 0.814 39.349 38.487 0.080 0.000 0.983 41 N HN 0.530 nan 8.380 nan 0.000 0.487 42 S N -0.139 115.452 115.700 -0.181 0.000 3.889 42 S HA 0.049 4.518 4.470 -0.000 0.000 0.185 42 S C 1.499 175.866 174.600 -0.388 0.000 0.937 42 S CA -0.040 57.910 58.200 -0.417 0.000 0.985 42 S CB -0.203 62.381 63.200 -1.027 0.000 1.299 42 S HN 0.018 nan 8.310 nan 0.000 0.673 43 Q N -0.577 118.883 119.800 -0.566 0.000 2.061 43 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 43 Q C 0.063 175.673 176.000 -0.649 0.000 0.984 43 Q CA 1.787 57.277 55.803 -0.522 0.000 0.846 43 Q CB -0.104 28.370 28.738 -0.440 0.000 0.902 43 Q HN 0.630 nan 8.270 nan 0.000 0.421 44 F N -1.282 118.709 119.950 0.068 0.000 2.908 44 F HA 0.195 4.722 4.527 -0.001 0.000 0.328 44 F C 0.928 176.780 175.800 0.086 0.000 1.211 44 F CA -0.339 57.720 58.000 0.098 0.000 1.291 44 F CB -0.075 39.025 39.000 0.167 0.000 0.962 44 F HN 0.182 nan 8.300 nan 0.000 0.505 45 H N 1.508 120.611 119.070 0.055 0.000 2.353 45 H HA -0.202 4.354 4.556 -0.001 0.000 0.298 45 H C 1.937 177.296 175.328 0.052 0.000 1.103 45 H CA 2.500 58.568 56.048 0.034 0.000 1.293 45 H CB 0.190 29.935 29.762 -0.028 0.000 1.372 45 H HN 0.309 nan 8.280 nan 0.000 0.501 46 D N -1.083 119.433 120.400 0.192 0.000 2.349 46 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 46 D C 1.016 177.362 176.300 0.077 0.000 1.029 46 D CA 0.536 54.619 54.000 0.137 0.000 0.879 46 D CB -0.161 40.733 40.800 0.156 0.000 0.906 46 D HN 0.274 nan 8.370 nan 0.000 0.528 47 S N -0.106 115.623 115.700 0.048 0.000 2.572 47 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 47 S C 1.697 176.253 174.600 -0.074 0.000 0.963 47 S CA 0.128 58.282 58.200 -0.076 0.000 0.939 47 S CB 0.268 63.235 63.200 -0.389 0.000 0.804 47 S HN 0.427 nan 8.310 nan 0.000 0.480 48 S N 1.796 117.472 115.700 -0.040 0.000 2.442 48 S HA -0.116 4.353 4.470 -0.000 0.000 0.236 48 S C 1.036 175.583 174.600 -0.088 0.000 1.007 48 S CA 0.905 59.072 58.200 -0.055 0.000 0.965 48 S CB -0.238 62.907 63.200 -0.091 0.000 0.773 48 S HN 0.356 nan 8.310 nan 0.000 0.504 49 D N 0.703 121.019 120.400 -0.140 0.000 2.363 49 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 49 D C 1.243 177.296 176.300 -0.411 0.000 0.994 49 D CA 0.739 54.567 54.000 -0.287 0.000 0.890 49 D CB -0.141 40.426 40.800 -0.389 0.000 0.906 49 D HN 0.650 nan 8.370 nan 0.000 0.530 50 H N -1.076 117.922 119.070 -0.121 0.000 2.855 50 H HA 0.240 4.796 4.556 -0.000 0.000 0.259 50 H C 0.355 175.616 175.328 -0.113 0.000 0.972 50 H CA 0.099 56.090 56.048 -0.095 0.000 1.213 50 H CB 1.833 31.545 29.762 -0.083 0.000 1.451 50 H HN -0.093 nan 8.280 nan 0.000 0.484 51 V N 0.668 120.518 119.914 -0.106 0.000 2.876 51 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 51 V C -1.028 174.944 176.094 -0.203 0.000 1.085 51 V CA -0.570 61.619 62.300 -0.185 0.000 0.945 51 V CB 2.608 34.233 31.823 -0.331 0.000 1.017 51 V HN 0.167 nan 8.190 nan 0.000 0.428 52 S N 5.022 120.576 115.700 -0.244 0.000 2.532 52 S HA 0.735 5.205 4.470 -0.000 0.000 0.299 52 S C -1.358 173.127 174.600 -0.192 0.000 1.105 52 S CA -0.407 57.723 58.200 -0.117 0.000 1.018 52 S CB 0.906 64.112 63.200 0.010 0.000 1.021 52 S HN 0.516 nan 8.310 nan 0.000 0.483 53 F N 5.101 125.153 119.950 0.171 0.000 2.332 53 F HA 0.484 5.010 4.527 -0.001 0.000 0.368 53 F C 0.376 176.372 175.800 0.326 0.000 1.110 53 F CA -0.974 57.106 58.000 0.134 0.000 1.087 53 F CB 0.763 39.690 39.000 -0.121 0.000 1.235 53 F HN 0.330 nan 8.300 nan 0.000 0.470 54 I N 2.792 123.693 120.570 0.551 0.000 2.441 54 I HA 0.085 4.254 4.170 -0.000 0.000 0.287 54 I C 0.737 177.137 176.117 0.471 0.000 1.049 54 I CA -0.244 61.301 61.300 0.407 0.000 1.381 54 I CB 0.935 39.119 38.000 0.306 0.000 1.409 54 I HN 0.571 nan 8.210 nan 0.000 0.523 55 S N 7.061 122.932 115.700 0.285 0.000 2.579 55 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 55 S C -1.719 172.949 174.600 0.113 0.000 1.345 55 S CA -0.864 57.456 58.200 0.200 0.000 1.031 55 S CB 0.874 64.141 63.200 0.111 0.000 0.892 55 S HN 0.412 nan 8.310 nan 0.000 0.529 56 P HA -0.225 nan 4.420 nan 0.000 0.217 56 P C 1.532 178.862 177.300 0.051 0.000 1.158 56 P CA 1.881 65.031 63.100 0.083 0.000 0.887 56 P CB 0.014 31.760 31.700 0.077 0.000 0.792 57 E N -0.493 119.707 120.200 0.000 0.000 2.038 57 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 57 E C 1.787 178.296 176.600 -0.152 0.000 1.000 57 E CA 1.610 57.977 56.400 -0.055 0.000 0.803 57 E CB -0.735 28.924 29.700 -0.068 0.000 0.750 57 E HN -0.067 nan 8.360 nan 0.000 0.448 58 V N 1.052 120.809 119.914 -0.262 0.000 2.343 58 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 58 V C 2.461 178.509 176.094 -0.076 0.000 1.051 58 V CA 2.208 64.272 62.300 -0.392 0.000 1.036 58 V CB -0.883 30.714 31.823 -0.376 0.000 0.654 58 V HN 0.444 nan 8.190 nan 0.000 0.451 59 T N -0.776 113.790 114.554 0.021 0.000 2.699 59 T HA -0.329 4.021 4.350 -0.000 0.000 0.268 59 T C 1.941 176.684 174.700 0.071 0.000 1.036 59 T CA 2.034 64.186 62.100 0.086 0.000 1.147 59 T CB -0.258 68.693 68.868 0.139 0.000 0.862 59 T HN 0.406 nan 8.240 nan 0.000 0.446 60 Q N 0.010 119.843 119.800 0.056 0.000 2.084 60 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 60 Q C 1.822 177.872 176.000 0.085 0.000 0.978 60 Q CA 1.358 57.191 55.803 0.050 0.000 0.844 60 Q CB -0.587 28.174 28.738 0.038 0.000 0.898 60 Q HN 0.595 nan 8.270 nan 0.000 0.426 61 F N 0.102 120.019 119.950 -0.054 0.000 2.025 61 F HA -0.270 4.257 4.527 -0.001 0.000 0.297 61 F C 1.832 177.649 175.800 0.029 0.000 1.132 61 F CA 1.850 59.852 58.000 0.004 0.000 1.191 61 F CB -0.305 38.680 39.000 -0.025 0.000 0.963 61 F HN 0.089 nan 8.300 nan 0.000 0.481 62 I N 0.308 120.994 120.570 0.194 0.000 2.091 62 I HA -0.464 3.706 4.170 -0.000 0.000 0.240 62 I C 2.517 178.629 176.117 -0.009 0.000 1.046 62 I CA 2.080 63.434 61.300 0.090 0.000 1.306 62 I CB -0.682 37.378 38.000 0.100 0.000 1.018 62 I HN 0.179 nan 8.210 nan 0.000 0.404 63 K N -0.098 120.303 120.400 0.002 0.000 2.103 63 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 63 K C 2.121 178.686 176.600 -0.059 0.000 1.048 63 K CA 1.877 58.153 56.287 -0.019 0.000 0.930 63 K CB -0.057 32.444 32.500 0.002 0.000 0.716 63 K HN 0.454 nan 8.250 nan 0.000 0.444 64 C N -0.373 118.867 119.300 -0.101 0.000 2.518 64 C HA 0.110 4.570 4.460 -0.000 0.000 0.283 64 C C 0.965 175.826 174.990 -0.216 0.000 1.351 64 C CA -0.297 58.641 59.018 -0.132 0.000 1.745 64 C CB 0.009 27.681 27.740 -0.112 0.000 2.107 64 C HN 0.364 nan 8.230 nan 0.000 0.502 65 T N 1.937 116.261 114.554 -0.382 0.000 2.940 65 T HA 0.156 4.505 4.350 -0.000 0.000 0.309 65 T C 1.197 175.784 174.700 -0.189 0.000 1.056 65 T CA 0.707 62.564 62.100 -0.406 0.000 1.137 65 T CB 0.892 69.382 68.868 -0.632 0.000 0.976 65 T HN 0.664 nan 8.240 nan 0.000 0.547 66 S N 2.094 117.715 115.700 -0.131 0.000 2.566 66 S HA 0.073 4.543 4.470 -0.000 0.000 0.234 66 S C 0.818 175.393 174.600 -0.042 0.000 1.075 66 S CA -0.398 57.759 58.200 -0.071 0.000 0.926 66 S CB -0.328 62.838 63.200 -0.056 0.000 0.811 66 S HN 0.599 nan 8.310 nan 0.000 0.518 67 N N 4.702 123.379 118.700 -0.040 0.000 2.427 67 N HA 0.200 4.940 4.740 -0.000 0.000 0.269 67 N C -1.414 174.113 175.510 0.027 0.000 1.235 67 N CA -1.613 51.436 53.050 -0.002 0.000 0.934 67 N CB 0.972 39.463 38.487 0.007 0.000 1.121 67 N HN 0.135 nan 8.380 nan 0.000 0.480 68 P HA -0.133 nan 4.420 nan 0.000 0.220 68 P C 0.584 177.958 177.300 0.123 0.000 1.148 68 P CA 0.864 64.016 63.100 0.086 0.000 0.803 68 P CB 0.152 31.899 31.700 0.079 0.000 0.782 69 A N 1.224 124.102 122.820 0.098 0.000 1.968 69 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 69 A C 2.201 179.857 177.584 0.121 0.000 1.169 69 A CA 1.446 53.546 52.037 0.105 0.000 0.638 69 A CB -0.985 18.058 19.000 0.071 0.000 0.812 69 A HN 0.378 nan 8.150 nan 0.000 0.446 70 E N -0.359 119.921 120.200 0.134 0.000 2.400 70 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 70 E C 1.607 178.426 176.600 0.364 0.000 1.012 70 E CA 0.248 56.767 56.400 0.199 0.000 0.875 70 E CB -0.258 29.571 29.700 0.216 0.000 0.859 70 E HN 0.564 nan 8.360 nan 0.000 0.498 71 I N 1.993 122.733 120.570 0.282 0.000 2.264 71 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 71 I C 2.623 178.823 176.117 0.138 0.000 1.111 71 I CA 1.324 62.794 61.300 0.283 0.000 1.382 71 I CB -0.186 37.904 38.000 0.150 0.000 1.060 71 I HN 0.218 nan 8.210 nan 0.000 0.418 72 A N 0.057 122.969 122.820 0.153 0.000 1.969 72 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 72 A C 2.300 179.934 177.584 0.083 0.000 1.169 72 A CA 1.316 53.457 52.037 0.175 0.000 0.635 72 A CB -0.407 18.786 19.000 0.322 0.000 0.810 72 A HN 0.360 nan 8.150 nan 0.000 0.445 73 M N -2.201 117.431 119.600 0.054 0.000 2.558 73 M HA 0.151 4.631 4.480 -0.000 0.000 0.255 73 M C 1.410 177.637 176.300 -0.122 0.000 1.113 73 M CA 0.626 55.904 55.300 -0.037 0.000 1.097 73 M CB -0.109 32.444 32.600 -0.078 0.000 1.426 73 M HN 0.530 nan 8.290 nan 0.000 0.488 74 F N 0.048 119.937 119.950 -0.101 0.000 2.416 74 F HA -0.040 4.487 4.527 -0.000 0.000 0.296 74 F C 1.815 177.523 175.800 -0.153 0.000 1.099 74 F CA 0.645 58.545 58.000 -0.167 0.000 1.427 74 F CB 0.393 39.251 39.000 -0.237 0.000 1.079 74 F HN 0.043 nan 8.300 nan 0.000 0.536 75 L N -1.321 119.859 121.223 -0.072 0.000 2.425 75 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 75 L C 1.958 178.758 176.870 -0.117 0.000 1.065 75 L CA 0.409 55.076 54.840 -0.288 0.000 0.842 75 L CB -0.402 41.085 42.059 -0.954 0.000 1.033 75 L HN -0.029 nan 8.230 nan 0.000 0.474 76 E N 0.841 121.054 120.200 0.022 0.000 2.097 76 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 76 E C -0.743 175.929 176.600 0.120 0.000 1.000 76 E CA 1.539 58.059 56.400 0.199 0.000 0.804 76 E CB -0.594 29.221 29.700 0.192 0.000 0.740 76 E HN 0.414 nan 8.360 nan 0.000 0.454 77 P HA -0.107 nan 4.420 nan 0.000 0.226 77 P C 0.747 178.089 177.300 0.070 0.000 1.153 77 P CA 0.929 64.067 63.100 0.064 0.000 0.777 77 P CB 0.087 31.820 31.700 0.056 0.000 0.794 78 L N -1.439 119.831 121.223 0.079 0.000 2.492 78 L HA 0.040 4.379 4.340 -0.000 0.000 0.223 78 L C 0.532 177.449 176.870 0.078 0.000 1.132 78 L CA 0.299 55.185 54.840 0.077 0.000 0.850 78 L CB -1.012 41.092 42.059 0.076 0.000 0.966 78 L HN 0.018 nan 8.230 nan 0.000 0.454 79 D N 0.426 120.885 120.400 0.098 0.000 2.697 79 D HA -0.213 4.427 4.640 -0.000 0.000 0.238 79 D C 0.976 177.333 176.300 0.094 0.000 1.152 79 D CA 0.409 54.463 54.000 0.090 0.000 0.666 79 D CB -0.941 39.885 40.800 0.042 0.000 1.037 79 D HN 0.239 nan 8.370 nan 0.000 0.423 80 L N -0.502 120.816 121.223 0.158 0.000 2.083 80 L HA -0.088 4.251 4.340 -0.000 0.000 0.209 80 L C -0.414 176.517 176.870 0.100 0.000 1.083 80 L CA 1.292 56.219 54.840 0.146 0.000 0.752 80 L CB -1.202 40.987 42.059 0.216 0.000 0.899 80 L HN 0.233 nan 8.230 nan 0.000 0.433 81 P HA -0.123 nan 4.420 nan 0.000 0.223 81 P C 0.733 178.045 177.300 0.020 0.000 1.144 81 P CA 1.188 64.302 63.100 0.023 0.000 0.783 81 P CB -0.001 31.688 31.700 -0.018 0.000 0.771 82 N N -1.230 117.481 118.700 0.018 0.000 2.203 82 N HA 0.051 4.791 4.740 -0.000 0.000 0.207 82 N C -0.040 175.456 175.510 -0.024 0.000 1.130 82 N CA 0.331 53.375 53.050 -0.009 0.000 0.861 82 N CB 0.364 38.837 38.487 -0.023 0.000 1.005 82 N HN 0.126 nan 8.380 nan 0.000 0.507 83 K N 0.812 121.214 120.400 0.004 0.000 2.206 83 K HA 0.226 4.545 4.320 -0.000 0.000 0.264 83 K C 1.002 177.606 176.600 0.006 0.000 0.967 83 K CA -0.392 55.892 56.287 -0.006 0.000 0.844 83 K CB 2.532 35.030 32.500 -0.002 0.000 1.099 83 K HN 0.013 nan 8.250 nan 0.000 0.441 84 R N 1.325 121.829 120.500 0.006 0.000 2.115 84 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 84 R C 0.020 176.195 176.300 -0.208 0.000 1.100 84 R CA 0.978 57.042 56.100 -0.060 0.000 0.980 84 R CB 0.416 30.724 30.300 0.014 0.000 0.875 84 R HN 0.303 nan 8.270 nan 0.000 0.445 85 V N 1.192 120.997 119.914 -0.182 0.000 2.709 85 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 85 V C -0.965 174.938 176.094 -0.318 0.000 1.062 85 V CA -0.925 61.140 62.300 -0.391 0.000 0.901 85 V CB 2.099 33.609 31.823 -0.522 0.000 1.003 85 V HN -0.149 nan 8.190 nan 0.000 0.425 86 V N 4.419 124.139 119.914 -0.324 0.000 2.531 86 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 86 V C -1.052 174.918 176.094 -0.206 0.000 1.034 86 V CA -0.469 61.737 62.300 -0.157 0.000 0.865 86 V CB 1.698 33.581 31.823 0.100 0.000 0.995 86 V HN 0.682 nan 8.190 nan 0.000 0.424 87 F N 5.018 124.991 119.950 0.037 0.000 2.469 87 F HA 0.816 5.343 4.527 -0.001 0.000 0.332 87 F C -0.360 175.693 175.800 0.422 0.000 1.103 87 F CA -0.770 57.346 58.000 0.194 0.000 0.979 87 F CB 1.865 40.879 39.000 0.023 0.000 1.137 87 F HN 0.208 nan 8.300 nan 0.000 0.463 88 L N 2.905 124.564 121.223 0.727 0.000 2.410 88 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 88 L C -0.376 176.853 176.870 0.599 0.000 0.983 88 L CA -0.834 54.392 54.840 0.643 0.000 0.822 88 L CB 1.913 44.232 42.059 0.433 0.000 1.285 88 L HN 0.684 nan 8.230 nan 0.000 0.409 89 A N 4.295 127.368 122.820 0.421 0.000 2.309 89 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 89 A C -0.289 177.553 177.584 0.430 0.000 1.206 89 A CA -0.323 51.910 52.037 0.326 0.000 0.850 89 A CB 0.029 18.952 19.000 -0.128 0.000 1.118 89 A HN 0.526 nan 8.150 nan 0.000 0.523 90 I N 3.619 124.442 120.570 0.420 0.000 2.312 90 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 90 I C -0.007 176.106 176.117 -0.006 0.000 1.008 90 I CA -0.412 61.024 61.300 0.227 0.000 1.226 90 I CB 0.613 38.776 38.000 0.272 0.000 1.371 90 I HN 0.874 nan 8.210 nan 0.000 0.468 91 N N 4.128 122.579 118.700 -0.415 0.000 2.518 91 N HA 0.299 5.038 4.740 -0.000 0.000 0.284 91 N C 0.011 175.126 175.510 -0.659 0.000 1.230 91 N CA -0.717 51.768 53.050 -0.942 0.000 0.941 91 N CB 0.799 38.244 38.487 -1.737 0.000 1.219 91 N HN 0.458 nan 8.380 nan 0.000 0.560 92 D N -1.597 118.408 120.400 -0.658 0.000 2.336 92 D HA 0.101 4.740 4.640 -0.000 0.000 0.228 92 D C -0.454 175.478 176.300 -0.614 0.000 1.120 92 D CA -0.347 53.181 54.000 -0.786 0.000 0.839 92 D CB -0.696 39.896 40.800 -0.347 0.000 0.932 92 D HN 0.532 nan 8.370 nan 0.000 0.509 93 N N -0.678 117.747 118.700 -0.458 0.000 2.936 93 N HA -0.181 4.559 4.740 -0.000 0.000 0.236 93 N C -0.298 175.104 175.510 -0.180 0.000 0.930 93 N CA 1.186 54.081 53.050 -0.257 0.000 0.966 93 N CB -1.850 36.544 38.487 -0.155 0.000 1.090 93 N HN 0.559 nan 8.380 nan 0.000 0.592 94 S N 0.438 116.020 115.700 -0.197 0.000 2.614 94 S HA 0.268 4.738 4.470 -0.000 0.000 0.265 94 S C 0.383 174.913 174.600 -0.118 0.000 1.303 94 S CA -0.669 57.450 58.200 -0.136 0.000 1.000 94 S CB 1.633 64.751 63.200 -0.137 0.000 0.935 94 S HN 0.272 nan 8.310 nan 0.000 0.551 95 N N 1.216 119.864 118.700 -0.087 0.000 2.416 95 N HA 0.020 4.759 4.740 -0.000 0.000 0.271 95 N C 0.931 176.400 175.510 -0.067 0.000 1.245 95 N CA 0.271 53.283 53.050 -0.063 0.000 0.940 95 N CB 0.159 38.614 38.487 -0.053 0.000 1.175 95 N HN 0.701 nan 8.380 nan 0.000 0.483 96 Q N 2.811 122.587 119.800 -0.039 0.000 2.170 96 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 96 Q C 1.451 177.447 176.000 -0.006 0.000 0.976 96 Q CA 1.730 57.531 55.803 -0.003 0.000 0.858 96 Q CB -0.052 28.728 28.738 0.069 0.000 0.907 96 Q HN 0.800 nan 8.270 nan 0.000 0.433 97 A N 0.704 123.521 122.820 -0.004 0.000 2.172 97 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 97 A C 2.058 179.615 177.584 -0.045 0.000 1.154 97 A CA 1.166 53.199 52.037 -0.007 0.000 0.701 97 A CB -0.378 18.625 19.000 0.007 0.000 0.789 97 A HN 0.366 nan 8.150 nan 0.000 0.465 98 A N -1.362 121.410 122.820 -0.081 0.000 2.206 98 A HA 0.397 4.717 4.320 -0.000 0.000 0.211 98 A C 1.741 179.205 177.584 -0.200 0.000 1.158 98 A CA 1.081 53.048 52.037 -0.115 0.000 0.761 98 A CB -0.917 18.014 19.000 -0.115 0.000 0.801 98 A HN 1.833 nan 8.150 nan 0.000 0.473 99 G N -2.003 106.652 108.800 -0.243 0.000 2.225 99 G HA2 0.025 3.984 3.960 -0.000 0.000 0.264 99 G HA3 0.025 3.984 3.960 -0.000 0.000 0.264 99 G C 0.682 174.931 174.900 -1.085 0.000 1.060 99 G CA 0.320 45.157 45.100 -0.439 0.000 0.833 99 G HN 1.596 nan 8.290 nan 0.000 0.498 100 G N -0.977 107.247 108.800 -0.959 0.000 4.908 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.267 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.267 100 G C 0.166 174.661 174.900 -0.676 0.000 0.958 100 G CA 0.695 44.946 45.100 -1.415 0.000 0.743 100 G HN 0.779 nan 8.290 nan 0.000 0.410 101 S N 1.021 116.548 115.700 -0.289 0.000 2.481 101 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 101 S C -0.295 174.444 174.600 0.232 0.000 1.247 101 S CA -0.236 57.936 58.200 -0.047 0.000 1.053 101 S CB 0.812 63.947 63.200 -0.108 0.000 0.925 101 S HN 0.534 nan 8.310 nan 0.000 0.491 102 H N 1.875 120.969 119.070 0.041 0.000 2.527 102 H HA 0.476 5.031 4.556 -0.001 0.000 0.321 102 H C -1.364 173.951 175.328 -0.022 0.000 1.087 102 H CA -0.635 55.535 56.048 0.205 0.000 1.337 102 H CB 0.413 30.319 29.762 0.240 0.000 1.440 102 H HN 0.610 nan 8.280 nan 0.000 0.490 103 W N 3.590 124.637 121.300 -0.421 0.000 2.689 103 W HA 0.525 5.185 4.660 -0.000 0.000 0.340 103 W C -0.421 175.873 176.519 -0.375 0.000 1.060 103 W CA -0.439 56.744 57.345 -0.270 0.000 1.218 103 W CB 1.822 31.234 29.460 -0.080 0.000 1.410 103 W HN 0.800 nan 8.180 nan 0.000 0.528 104 S N 1.241 117.058 115.700 0.195 0.000 2.720 104 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 104 S C -1.972 172.859 174.600 0.384 0.000 1.168 104 S CA -0.921 57.420 58.200 0.236 0.000 0.832 104 S CB 1.744 65.095 63.200 0.253 0.000 1.166 104 S HN 0.447 nan 8.310 nan 0.000 0.493 105 L N 1.241 122.703 121.223 0.398 0.000 2.376 105 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 105 L C -1.618 175.642 176.870 0.651 0.000 0.987 105 L CA -0.769 54.385 54.840 0.523 0.000 0.828 105 L CB 1.426 43.772 42.059 0.478 0.000 1.249 105 L HN 0.819 nan 8.230 nan 0.000 0.409 106 L N 6.229 127.833 121.223 0.634 0.000 2.296 106 L HA 0.735 5.075 4.340 -0.000 0.000 0.286 106 L C -1.120 176.089 176.870 0.564 0.000 1.023 106 L CA -0.247 54.942 54.840 0.581 0.000 0.812 106 L CB 1.784 44.123 42.059 0.467 0.000 1.223 106 L HN 0.406 nan 8.230 nan 0.000 0.421 107 V N 5.505 125.733 119.914 0.523 0.000 2.487 107 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 107 V C -1.105 175.171 176.094 0.304 0.000 1.028 107 V CA -0.714 61.784 62.300 0.330 0.000 0.860 107 V CB 1.296 33.328 31.823 0.349 0.000 0.991 107 V HN 0.644 nan 8.190 nan 0.000 0.427 108 Y N 5.938 126.244 120.300 0.010 0.000 2.335 108 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 108 Y C -0.679 175.072 175.900 -0.248 0.000 0.987 108 Y CA -0.804 57.169 58.100 -0.211 0.000 1.140 108 Y CB 1.164 39.417 38.460 -0.346 0.000 1.173 108 Y HN 0.545 nan 8.280 nan 0.000 0.486 109 L N 7.523 128.139 121.223 -1.012 0.000 2.294 109 L HA 0.308 4.648 4.340 -0.000 0.000 0.283 109 L C 1.118 177.373 176.870 -1.025 0.000 1.015 109 L CA -0.374 53.979 54.840 -0.813 0.000 0.831 109 L CB 1.819 43.644 42.059 -0.390 0.000 1.217 109 L HN 0.766 nan 8.230 nan 0.000 0.420 110 Q N 1.641 120.979 119.800 -0.770 0.000 2.084 110 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 110 Q C 1.600 177.453 176.000 -0.245 0.000 0.978 110 Q CA 2.064 57.647 55.803 -0.367 0.000 0.844 110 Q CB 0.188 28.869 28.738 -0.094 0.000 0.898 110 Q HN 0.786 nan 8.270 nan 0.000 0.426 111 D N 0.313 120.566 120.400 -0.244 0.000 2.230 111 D HA -0.233 4.406 4.640 -0.000 0.000 0.189 111 D C 0.997 177.218 176.300 -0.131 0.000 1.006 111 D CA 1.556 55.456 54.000 -0.167 0.000 0.853 111 D CB 0.080 40.761 40.800 -0.198 0.000 0.959 111 D HN 0.204 nan 8.370 nan 0.000 0.449 112 K N 0.326 120.636 120.400 -0.149 0.000 2.417 112 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 112 K C 0.401 176.944 176.600 -0.094 0.000 1.023 112 K CA -0.342 55.909 56.287 -0.060 0.000 1.122 112 K CB -0.179 32.370 32.500 0.083 0.000 0.850 112 K HN 0.095 nan 8.250 nan 0.000 0.521 113 N N 1.969 120.577 118.700 -0.154 0.000 2.700 113 N HA -0.191 4.549 4.740 -0.000 0.000 0.265 113 N C -1.135 174.301 175.510 -0.122 0.000 0.975 113 N CA 0.735 53.723 53.050 -0.103 0.000 0.800 113 N CB -0.793 37.688 38.487 -0.010 0.000 0.908 113 N HN 0.231 nan 8.380 nan 0.000 0.551 114 S N -0.347 115.163 115.700 -0.315 0.000 2.537 114 S HA 0.685 5.154 4.470 -0.000 0.000 0.270 114 S C -0.914 173.335 174.600 -0.585 0.000 1.142 114 S CA -0.760 57.209 58.200 -0.386 0.000 0.870 114 S CB 0.632 63.533 63.200 -0.499 0.000 1.112 114 S HN 0.115 nan 8.310 nan 0.000 0.466 115 F N 2.529 122.253 119.950 -0.377 0.000 2.377 115 F HA 0.682 5.208 4.527 -0.000 0.000 0.328 115 F C -0.269 174.957 175.800 -0.958 0.000 1.094 115 F CA -0.485 57.295 58.000 -0.367 0.000 1.093 115 F CB 1.028 39.893 39.000 -0.224 0.000 1.214 115 F HN 0.431 nan 8.300 nan 0.000 0.518 116 F N 0.730 120.650 119.950 -0.051 0.000 2.539 116 F HA 0.288 4.815 4.527 -0.000 0.000 0.318 116 F C -0.262 175.458 175.800 -0.134 0.000 1.135 116 F CA -0.812 57.071 58.000 -0.196 0.000 0.915 116 F CB 1.355 40.311 39.000 -0.073 0.000 1.176 116 F HN 0.424 nan 8.300 nan 0.000 0.440 117 H N 3.615 122.499 119.070 -0.311 0.000 2.481 117 H HA 0.379 4.934 4.556 -0.000 0.000 0.333 117 H C -1.660 173.565 175.328 -0.172 0.000 1.066 117 H CA -0.710 55.278 56.048 -0.100 0.000 1.209 117 H CB 1.058 30.802 29.762 -0.030 0.000 1.445 117 H HN 0.643 nan 8.280 nan 0.000 0.488 118 Y N 3.642 123.883 120.300 -0.099 0.000 2.356 118 Y HA 0.148 4.698 4.550 -0.001 0.000 0.334 118 Y C -0.111 175.644 175.900 -0.241 0.000 0.958 118 Y CA -0.792 57.254 58.100 -0.090 0.000 1.196 118 Y CB 1.183 39.691 38.460 0.079 0.000 1.137 118 Y HN 0.597 nan 8.280 nan 0.000 0.485 119 D N 1.253 121.569 120.400 -0.140 0.000 2.492 119 D HA 0.137 4.776 4.640 -0.000 0.000 0.248 119 D C 0.602 176.944 176.300 0.071 0.000 1.101 119 D CA -0.295 53.683 54.000 -0.036 0.000 0.840 119 D CB 1.685 42.458 40.800 -0.044 0.000 1.209 119 D HN 0.508 nan 8.370 nan 0.000 0.524 120 S N 2.886 118.640 115.700 0.090 0.000 2.607 120 S HA -0.108 4.361 4.470 -0.000 0.000 0.224 120 S C 0.733 175.349 174.600 0.028 0.000 0.969 120 S CA 0.379 58.513 58.200 -0.111 0.000 0.927 120 S CB -0.173 62.709 63.200 -0.531 0.000 0.772 120 S HN 0.501 nan 8.310 nan 0.000 0.533 121 H N 0.781 119.887 119.070 0.061 0.000 2.423 121 H HA 0.605 5.161 4.556 -0.001 0.000 0.237 121 H C 0.445 175.772 175.328 -0.001 0.000 1.391 121 H CA -0.144 55.876 56.048 -0.047 0.000 1.453 121 H CB -0.052 29.542 29.762 -0.281 0.000 1.484 121 H HN 0.238 nan 8.280 nan 0.000 0.505 122 S N 2.169 117.877 115.700 0.014 0.000 4.074 122 S HA -0.238 4.232 4.470 -0.000 0.000 0.626 122 S C 0.689 175.274 174.600 -0.025 0.000 1.989 122 S CA 1.262 59.425 58.200 -0.061 0.000 4.158 122 S CB -0.543 62.532 63.200 -0.209 0.000 0.211 122 S HN 0.782 nan 8.310 nan 0.000 0.599 123 R N 0.731 121.200 120.500 -0.051 0.000 2.700 123 R HA 0.371 4.711 4.340 -0.000 0.000 0.377 123 R C 1.446 177.771 176.300 0.042 0.000 1.130 123 R CA 0.567 56.695 56.100 0.046 0.000 1.055 123 R CB 0.383 30.708 30.300 0.042 0.000 1.387 123 R HN 0.385 nan 8.270 nan 0.000 0.580 124 S N 1.285 116.969 115.700 -0.027 0.000 2.365 124 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 124 S C 1.328 176.062 174.600 0.225 0.000 1.039 124 S CA 1.595 59.793 58.200 -0.003 0.000 1.033 124 S CB 0.054 63.149 63.200 -0.174 0.000 0.887 124 S HN 0.350 nan 8.310 nan 0.000 0.447 125 N N 0.328 119.260 118.700 0.387 0.000 2.235 125 N HA 0.321 5.061 4.740 -0.000 0.000 0.209 125 N C 1.271 176.950 175.510 0.282 0.000 1.122 125 N CA 0.114 53.429 53.050 0.443 0.000 0.845 125 N CB 0.063 38.843 38.487 0.489 0.000 1.004 125 N HN 0.221 nan 8.380 nan 0.000 0.499 126 S N -0.413 115.405 115.700 0.196 0.000 2.365 126 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 126 S C 2.034 176.532 174.600 -0.169 0.000 1.039 126 S CA 1.093 59.311 58.200 0.031 0.000 1.033 126 S CB -0.093 63.135 63.200 0.048 0.000 0.887 126 S HN 0.129 nan 8.310 nan 0.000 0.447 127 V N 1.918 121.717 119.914 -0.192 0.000 2.343 127 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 127 V C 2.227 178.131 176.094 -0.316 0.000 1.051 127 V CA 1.667 63.784 62.300 -0.305 0.000 1.036 127 V CB -0.845 30.767 31.823 -0.353 0.000 0.654 127 V HN 0.560 nan 8.190 nan 0.000 0.451 128 H N 0.375 119.386 119.070 -0.099 0.000 2.353 128 H HA -0.078 4.477 4.556 -0.000 0.000 0.300 128 H C 2.382 177.642 175.328 -0.113 0.000 1.090 128 H CA 1.830 57.826 56.048 -0.086 0.000 1.327 128 H CB -0.395 29.343 29.762 -0.041 0.000 1.383 128 H HN 0.481 nan 8.280 nan 0.000 0.508 129 A N 1.416 124.206 122.820 -0.051 0.000 1.929 129 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 129 A C 2.378 179.853 177.584 -0.181 0.000 1.176 129 A CA 1.159 53.131 52.037 -0.108 0.000 0.628 129 A CB -0.199 18.513 19.000 -0.479 0.000 0.816 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 K N -0.492 119.641 120.400 -0.446 0.000 2.057 130 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 130 K C 2.312 178.691 176.600 -0.367 0.000 1.049 130 K CA 1.561 57.450 56.287 -0.664 0.000 0.931 130 K CB -0.200 31.835 32.500 -0.775 0.000 0.714 130 K HN 0.579 nan 8.250 nan 0.000 0.440 131 Q N 0.364 120.015 119.800 -0.248 0.000 2.077 131 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 131 Q C 2.153 178.083 176.000 -0.115 0.000 0.989 131 Q CA 1.678 57.387 55.803 -0.156 0.000 0.853 131 Q CB -0.111 28.562 28.738 -0.108 0.000 0.907 131 Q HN 0.106 nan 8.270 nan 0.000 0.418 132 V N 0.554 120.414 119.914 -0.089 0.000 2.358 132 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 132 V C 2.192 178.226 176.094 -0.101 0.000 1.047 132 V CA 1.715 63.991 62.300 -0.040 0.000 1.035 132 V CB -0.945 30.895 31.823 0.029 0.000 0.658 132 V HN 0.422 nan 8.190 nan 0.000 0.452 133 A N -0.178 122.477 122.820 -0.275 0.000 1.902 133 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 133 A C 2.138 179.528 177.584 -0.323 0.000 1.181 133 A CA 1.952 53.575 52.037 -0.692 0.000 0.623 133 A CB -0.475 17.898 19.000 -1.044 0.000 0.818 133 A HN 0.635 nan 8.150 nan 0.000 0.443 134 E N -0.020 120.060 120.200 -0.201 0.000 2.058 134 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 134 E C 2.022 178.621 176.600 -0.003 0.000 0.997 134 E CA 1.522 57.873 56.400 -0.082 0.000 0.801 134 E CB -0.158 29.482 29.700 -0.100 0.000 0.746 134 E HN 0.552 nan 8.360 nan 0.000 0.450 135 K N 0.224 120.623 120.400 -0.001 0.000 2.155 135 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 135 K C 2.151 178.826 176.600 0.125 0.000 1.052 135 K CA 0.548 56.866 56.287 0.052 0.000 0.948 135 K CB -0.064 32.455 32.500 0.031 0.000 0.728 135 K HN 0.056 nan 8.250 nan 0.000 0.448 136 L N 1.794 123.102 121.223 0.141 0.000 2.109 136 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 136 L C 2.374 179.396 176.870 0.254 0.000 1.086 136 L CA 1.681 56.659 54.840 0.230 0.000 0.760 136 L CB -0.333 41.896 42.059 0.284 0.000 0.910 136 L HN 0.136 nan 8.230 nan 0.000 0.437 137 E N -0.282 120.072 120.200 0.256 0.000 2.051 137 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 137 E C 2.117 178.781 176.600 0.106 0.000 0.991 137 E CA 1.540 58.053 56.400 0.189 0.000 0.799 137 E CB -0.297 29.547 29.700 0.239 0.000 0.748 137 E HN 0.462 nan 8.360 nan 0.000 0.449 138 A N 0.260 123.148 122.820 0.114 0.000 1.940 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 138 A C 2.170 179.816 177.584 0.104 0.000 1.176 138 A CA 1.493 53.583 52.037 0.087 0.000 0.631 138 A CB -1.044 18.006 19.000 0.083 0.000 0.814 138 A HN 0.557 nan 8.150 nan 0.000 0.446 139 F N 0.694 120.660 119.950 0.028 0.000 2.031 139 F HA -0.182 4.345 4.527 -0.001 0.000 0.295 139 F C 1.972 177.776 175.800 0.007 0.000 1.133 139 F CA 1.985 60.002 58.000 0.028 0.000 1.188 139 F CB -0.380 38.647 39.000 0.045 0.000 0.974 139 F HN 0.141 nan 8.300 nan 0.000 0.473 140 L N 0.489 121.572 121.223 -0.234 0.000 2.123 140 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 140 L C 2.173 178.862 176.870 -0.303 0.000 1.081 140 L CA 1.598 56.227 54.840 -0.351 0.000 0.772 140 L CB -1.584 40.376 42.059 -0.166 0.000 0.890 140 L HN 0.710 nan 8.230 nan 0.000 0.437 141 G N -0.816 107.876 108.800 -0.180 0.000 2.176 141 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 141 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 141 G C 0.412 175.267 174.900 -0.075 0.000 0.979 141 G CA 0.344 45.369 45.100 -0.124 0.000 0.641 141 G HN 0.362 nan 8.290 nan 0.000 0.530 147 L N -0.882 120.417 121.223 0.127 0.000 7.568 147 L HA 0.521 4.861 4.340 -0.000 0.000 0.053 147 L C 1.251 178.239 176.870 0.197 0.000 1.728 147 L CA 1.558 56.518 54.840 0.199 0.000 1.398 147 L CB -2.608 nan 42.059 nan 0.000 2.962 147 L HN 2.982 nan 8.230 nan 0.000 1.192 148 A N -1.138 121.784 122.820 0.170 0.000 2.341 148 A HA 0.533 4.853 4.320 -0.000 0.000 0.636 148 A C -0.693 177.003 177.584 0.186 0.000 0.342 148 A CA 0.678 52.779 52.037 0.105 0.000 0.246 148 A CB -1.782 17.224 19.000 0.009 0.000 3.675 148 A HN 2.730 nan 8.150 nan 0.000 0.511 149 F N 3.706 123.652 119.950 -0.008 0.000 2.539 149 F HA 0.617 5.144 4.527 -0.000 0.000 0.328 149 F C -0.421 175.324 175.800 -0.091 0.000 1.148 149 F CA -0.644 57.347 58.000 -0.016 0.000 0.940 149 F CB 1.840 40.824 39.000 -0.025 0.000 1.194 149 F HN 0.532 nan 8.300 nan 0.000 0.438 150 V N 5.009 124.668 119.914 -0.424 0.000 2.357 150 V HA 0.229 4.349 4.120 -0.000 0.000 0.284 150 V C -0.374 175.611 176.094 -0.182 0.000 1.018 150 V CA -0.745 61.429 62.300 -0.210 0.000 0.841 150 V CB 1.410 33.104 31.823 -0.216 0.000 0.991 150 V HN 0.648 nan 8.190 nan 0.000 0.437 151 E N 3.816 124.049 120.200 0.056 0.000 2.081 151 E HA 0.128 4.478 4.350 -0.000 0.000 0.270 151 E C -0.022 176.571 176.600 -0.012 0.000 1.180 151 E CA -0.004 56.455 56.400 0.098 0.000 0.926 151 E CB 0.325 30.143 29.700 0.197 0.000 1.035 151 E HN 0.650 nan 8.360 nan 0.000 0.418 152 E N 3.182 123.285 120.200 -0.162 0.000 2.366 152 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 152 E C -0.584 175.950 176.600 -0.109 0.000 1.051 152 E CA -0.070 56.206 56.400 -0.206 0.000 0.884 152 E CB 0.495 29.818 29.700 -0.629 0.000 1.006 152 E HN 0.412 nan 8.360 nan 0.000 0.417 153 K N 1.821 122.210 120.400 -0.019 0.000 2.395 153 K HA 0.503 4.823 4.320 -0.000 0.000 0.283 153 K C -0.147 176.501 176.600 0.079 0.000 1.068 153 K CA 0.473 56.776 56.287 0.026 0.000 1.039 153 K CB -0.050 32.470 32.500 0.034 0.000 0.924 153 K HN 0.602 nan 8.250 nan 0.000 0.468 154 A N 4.427 127.300 122.820 0.087 0.000 2.401 154 A HA 0.808 5.128 4.320 -0.000 0.000 0.310 154 A C -2.695 174.945 177.584 0.094 0.000 1.075 154 A CA -1.929 50.212 52.037 0.173 0.000 0.746 154 A CB 1.080 20.210 19.000 0.216 0.000 1.277 154 A HN 0.587 nan 8.150 nan 0.000 0.425 155 P HA 0.199 nan 4.420 nan 0.000 0.261 155 P C -0.445 176.770 177.300 -0.143 0.000 1.165 155 P CA 0.747 63.890 63.100 0.072 0.000 0.759 155 P CB 0.502 32.361 31.700 0.265 0.000 0.772 156 A N 3.516 126.245 122.820 -0.152 0.000 2.276 156 A HA 0.377 4.696 4.320 -0.000 0.000 0.316 156 A C 0.171 177.551 177.584 -0.341 0.000 1.229 156 A CA -0.619 51.291 52.037 -0.211 0.000 0.851 156 A CB 0.396 19.354 19.000 -0.071 0.000 1.165 156 A HN 0.605 nan 8.150 nan 0.000 0.513 157 Q N 2.194 121.708 119.800 -0.477 0.000 2.327 157 Q HA 0.259 4.599 4.340 -0.000 0.000 0.254 157 Q C -0.531 175.375 176.000 -0.157 0.000 0.952 157 Q CA -0.484 55.088 55.803 -0.385 0.000 0.884 157 Q CB 0.954 29.478 28.738 -0.357 0.000 1.224 157 Q HN 0.676 nan 8.270 nan 0.000 0.422 158 Q N 1.092 120.850 119.800 -0.071 0.000 2.391 158 Q HA 0.200 4.540 4.340 -0.000 0.000 0.211 158 Q C -0.436 175.458 176.000 -0.177 0.000 0.908 158 Q CA 0.490 56.239 55.803 -0.091 0.000 0.920 158 Q CB 0.578 29.296 28.738 -0.033 0.000 1.056 158 Q HN 0.610 nan 8.270 nan 0.000 0.523 159 N N 0.339 118.864 118.700 -0.292 0.000 2.372 159 N HA 0.090 4.830 4.740 -0.000 0.000 0.285 159 N C 0.677 175.833 175.510 -0.590 0.000 1.008 159 N CA 0.067 52.766 53.050 -0.586 0.000 0.880 159 N CB 1.919 39.690 38.487 -1.193 0.000 1.239 159 N HN -0.020 nan 8.380 nan 0.000 0.484 160 S N 1.735 117.139 115.700 -0.494 0.000 2.400 160 S HA -0.237 4.233 4.470 -0.000 0.000 0.232 160 S C 1.594 175.586 174.600 -1.013 0.000 1.025 160 S CA 1.091 58.993 58.200 -0.497 0.000 0.993 160 S CB -0.754 62.355 63.200 -0.153 0.000 0.808 160 S HN 0.740 nan 8.310 nan 0.000 0.478 161 Y N 0.750 120.426 120.300 -1.040 0.000 2.616 161 Y HA 0.338 4.887 4.550 -0.000 0.000 0.296 161 Y C 1.112 176.621 175.900 -0.653 0.000 1.154 161 Y CA 0.150 57.347 58.100 -1.505 0.000 1.325 161 Y CB -0.720 37.120 38.460 -1.033 0.000 1.007 161 Y HN 0.112 nan 8.280 nan 0.000 0.542 162 D N 0.291 120.400 120.400 -0.485 0.000 2.339 162 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 162 D C 1.946 178.323 176.300 0.129 0.000 1.050 162 D CA 0.730 54.657 54.000 -0.123 0.000 0.856 162 D CB -0.272 40.468 40.800 -0.099 0.000 0.922 162 D HN 0.632 nan 8.370 nan 0.000 0.518 163 C N -0.888 118.475 119.300 0.104 0.000 2.413 163 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 163 C C 2.685 177.823 174.990 0.246 0.000 1.265 163 C CA 0.803 59.991 59.018 0.284 0.000 1.752 163 C CB -1.246 26.714 27.740 0.365 0.000 1.998 163 C HN 0.274 nan 8.230 nan 0.000 0.489 164 G N 0.503 109.379 108.800 0.127 0.000 2.422 164 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 164 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 164 G C 1.588 176.402 174.900 -0.145 0.000 1.140 164 G CA 1.056 46.079 45.100 -0.127 0.000 0.775 164 G HN 0.446 nan 8.290 nan 0.000 0.545 165 M N -0.356 119.186 119.600 -0.097 0.000 2.175 165 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 165 M C 2.295 178.503 176.300 -0.153 0.000 1.063 165 M CA 0.641 55.835 55.300 -0.175 0.000 1.119 165 M CB -1.145 31.325 32.600 -0.216 0.000 1.377 165 M HN 0.317 nan 8.290 nan 0.000 0.415 166 Y N 0.129 120.438 120.300 0.014 0.000 2.128 166 Y HA -0.205 4.345 4.550 -0.001 0.000 0.284 166 Y C 2.609 178.552 175.900 0.072 0.000 1.154 166 Y CA 1.418 59.554 58.100 0.060 0.000 1.149 166 Y CB -1.199 37.307 38.460 0.077 0.000 0.976 166 Y HN -0.052 nan 8.280 nan 0.000 0.505 167 V N 0.081 120.120 119.914 0.208 0.000 2.295 167 V HA -0.315 3.804 4.120 -0.000 0.000 0.246 167 V C 2.188 178.387 176.094 0.174 0.000 1.049 167 V CA 2.011 64.424 62.300 0.189 0.000 1.024 167 V CB -0.694 31.210 31.823 0.135 0.000 0.648 167 V HN 0.374 nan 8.190 nan 0.000 0.447 168 I N -0.724 119.886 120.570 0.065 0.000 2.179 168 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 168 I C 2.503 178.764 176.117 0.240 0.000 1.088 168 I CA 1.547 62.924 61.300 0.129 0.000 1.357 168 I CB -0.451 37.396 38.000 -0.255 0.000 1.051 168 I HN 0.344 nan 8.210 nan 0.000 0.409 169 C N 0.354 119.741 119.300 0.146 0.000 2.450 169 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 169 C C 2.616 177.679 174.990 0.122 0.000 1.335 169 C CA 0.405 59.541 59.018 0.195 0.000 1.749 169 C CB -1.355 26.490 27.740 0.175 0.000 1.963 169 C HN 0.522 nan 8.230 nan 0.000 0.501 170 N N 1.029 119.776 118.700 0.078 0.000 2.084 170 N HA -0.110 4.629 4.740 -0.000 0.000 0.190 170 N C 1.773 177.204 175.510 -0.132 0.000 1.030 170 N CA 1.793 54.818 53.050 -0.041 0.000 0.849 170 N CB -0.737 37.725 38.487 -0.041 0.000 1.012 170 N HN 0.463 nan 8.380 nan 0.000 0.423 171 T N 1.123 115.608 114.554 -0.115 0.000 2.652 171 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 171 T C 1.772 176.115 174.700 -0.594 0.000 1.039 171 T CA 1.378 63.190 62.100 -0.479 0.000 1.153 171 T CB -0.205 68.420 68.868 -0.405 0.000 0.863 171 T HN 0.418 nan 8.240 nan 0.000 0.428 172 E N 0.846 120.823 120.200 -0.372 0.000 2.051 172 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 172 E C 2.468 179.011 176.600 -0.095 0.000 0.991 172 E CA 1.040 57.296 56.400 -0.241 0.000 0.799 172 E CB -0.242 29.579 29.700 0.201 0.000 0.748 172 E HN 0.451 nan 8.360 nan 0.000 0.449 173 A N 1.265 124.046 122.820 -0.065 0.000 1.908 173 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 173 A C 2.258 179.682 177.584 -0.267 0.000 1.181 173 A CA 1.239 53.214 52.037 -0.103 0.000 0.627 173 A CB -0.728 18.218 19.000 -0.090 0.000 0.818 173 A HN 0.334 nan 8.150 nan 0.000 0.445 174 L N -0.895 120.119 121.223 -0.347 0.000 2.046 174 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 174 L C 2.737 179.169 176.870 -0.730 0.000 1.077 174 L CA 1.400 55.880 54.840 -0.600 0.000 0.747 174 L CB -0.615 41.254 42.059 -0.318 0.000 0.896 174 L HN 0.507 nan 8.230 nan 0.000 0.432 175 C N -0.784 118.282 119.300 -0.389 0.000 2.425 175 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 175 C C 2.860 177.669 174.990 -0.302 0.000 1.280 175 C CA 0.344 59.125 59.018 -0.395 0.000 1.744 175 C CB -0.754 26.341 27.740 -1.076 0.000 1.989 175 C HN 0.536 nan 8.230 nan 0.000 0.491 176 Q N 1.042 120.760 119.800 -0.136 0.000 2.096 176 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 176 Q C 1.810 177.742 176.000 -0.114 0.000 0.982 176 Q CA 1.479 57.305 55.803 0.037 0.000 0.850 176 Q CB -0.601 28.167 28.738 0.051 0.000 0.901 176 Q HN 0.685 nan 8.270 nan 0.000 0.422 177 N N 0.010 118.518 118.700 -0.320 0.000 2.171 177 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 177 N C 1.615 176.898 175.510 -0.378 0.000 1.021 177 N CA 0.879 53.701 53.050 -0.381 0.000 0.854 177 N CB -0.372 37.799 38.487 -0.527 0.000 0.994 177 N HN 0.146 nan 8.380 nan 0.000 0.426 178 F N -0.131 119.536 119.950 -0.471 0.000 2.084 178 F HA 0.015 4.541 4.527 -0.000 0.000 0.296 178 F C 1.575 176.962 175.800 -0.687 0.000 1.111 178 F CA 0.833 58.358 58.000 -0.791 0.000 1.224 178 F CB -0.781 37.334 39.000 -1.474 0.000 0.991 178 F HN -0.029 nan 8.300 nan 0.000 0.471 179 F N -1.345 118.647 119.950 0.071 0.000 2.720 179 F HA 0.256 4.783 4.527 -0.000 0.000 0.301 179 F C 1.561 177.397 175.800 0.060 0.000 1.103 179 F CA 0.002 58.020 58.000 0.031 0.000 1.291 179 F CB -0.216 38.800 39.000 0.027 0.000 1.086 179 F HN -0.267 nan 8.300 nan 0.000 0.592 180 R N 0.092 120.695 120.500 0.172 0.000 2.472 180 R HA 0.203 4.543 4.340 -0.000 0.000 0.279 180 R C 0.118 176.452 176.300 0.057 0.000 0.953 180 R CA -0.123 56.061 56.100 0.141 0.000 1.088 180 R CB -0.365 30.040 30.300 0.176 0.000 1.197 180 R HN 0.110 nan 8.270 nan 0.000 0.536 181 Q N 0.135 119.944 119.800 0.016 0.000 2.494 181 Q HA -0.176 4.163 4.340 -0.000 0.000 0.266 181 Q C -0.303 175.679 176.000 -0.031 0.000 1.053 181 Q CA 0.896 56.690 55.803 -0.014 0.000 1.029 181 Q CB -1.319 27.420 28.738 0.002 0.000 1.423 181 Q HN 0.231 nan 8.270 nan 0.000 0.516 182 Q N -0.579 119.194 119.800 -0.045 0.000 2.382 182 Q HA 0.455 4.795 4.340 -0.000 0.000 0.229 182 Q C 1.100 177.046 176.000 -0.089 0.000 1.006 182 Q CA 0.951 56.721 55.803 -0.054 0.000 0.916 182 Q CB 0.719 29.429 28.738 -0.046 0.000 1.235 182 Q HN 0.386 nan 8.270 nan 0.000 0.512 183 T N -3.323 111.182 114.554 -0.081 0.000 3.442 183 T HA 0.304 4.653 4.350 -0.000 0.000 0.295 183 T C 0.052 174.695 174.700 -0.096 0.000 1.007 183 T CA -0.490 61.555 62.100 -0.091 0.000 0.962 183 T CB 0.234 69.063 68.868 -0.065 0.000 1.187 183 T HN 0.293 nan 8.240 nan 0.000 0.490 184 E N 2.013 122.148 120.200 -0.109 0.000 2.398 184 E HA 0.335 4.684 4.350 -0.000 0.000 0.263 184 E C 0.079 176.609 176.600 -0.117 0.000 1.046 184 E CA 0.042 56.377 56.400 -0.109 0.000 0.908 184 E CB 0.715 30.344 29.700 -0.118 0.000 0.963 184 E HN 0.418 nan 8.360 nan 0.000 0.431 185 S N 3.923 119.564 115.700 -0.098 0.000 2.465 185 S HA 0.128 4.598 4.470 -0.000 0.000 0.279 185 S C 1.238 175.781 174.600 -0.095 0.000 1.201 185 S CA -0.620 57.530 58.200 -0.083 0.000 1.053 185 S CB 0.229 63.393 63.200 -0.059 0.000 0.953 185 S HN 0.599 nan 8.310 nan 0.000 0.488 186 L N 4.759 125.931 121.223 -0.085 0.000 2.013 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 186 L C 2.258 179.108 176.870 -0.033 0.000 1.073 186 L CA 1.487 56.284 54.840 -0.072 0.000 0.753 186 L CB -0.618 41.416 42.059 -0.042 0.000 0.890 186 L HN 0.714 nan 8.230 nan 0.000 0.432 187 L N -0.308 120.913 121.223 -0.004 0.000 2.017 187 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 187 L C 2.902 179.763 176.870 -0.014 0.000 1.073 187 L CA 1.628 56.476 54.840 0.013 0.000 0.745 187 L CB -0.613 41.459 42.059 0.021 0.000 0.894 187 L HN 0.482 nan 8.230 nan 0.000 0.432 188 Q N -0.296 119.479 119.800 -0.043 0.000 2.245 188 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 188 Q C 2.161 178.096 176.000 -0.108 0.000 0.955 188 Q CA 1.174 56.943 55.803 -0.057 0.000 0.870 188 Q CB -0.265 28.442 28.738 -0.052 0.000 0.945 188 Q HN 0.428 nan 8.270 nan 0.000 0.461 189 L N 0.779 121.896 121.223 -0.176 0.000 2.102 189 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 189 L C 1.060 177.632 176.870 -0.497 0.000 1.076 189 L CA 0.974 55.596 54.840 -0.363 0.000 0.761 189 L CB 0.102 41.912 42.059 -0.416 0.000 0.921 189 L HN 0.159 nan 8.230 nan 0.000 0.444 190 L N 2.177 123.245 121.223 -0.260 0.000 2.423 190 L HA 0.202 4.541 4.340 -0.000 0.000 0.249 190 L C 0.229 177.165 176.870 0.110 0.000 1.276 190 L CA -0.181 54.621 54.840 -0.062 0.000 1.199 190 L CB -1.392 40.736 42.059 0.115 0.000 1.407 190 L HN 0.331 nan 8.230 nan 0.000 0.410 191 T N -2.338 112.262 114.554 0.078 0.000 2.849 191 T HA 0.268 4.618 4.350 -0.000 0.000 0.284 191 T C -1.660 173.133 174.700 0.155 0.000 1.004 191 T CA -1.625 60.547 62.100 0.120 0.000 1.021 191 T CB 1.508 70.423 68.868 0.079 0.000 1.013 191 T HN 0.065 nan 8.240 nan 0.000 0.527 192 P HA -0.089 nan 4.420 nan 0.000 0.216 192 P C 1.742 179.081 177.300 0.064 0.000 1.153 192 P CA 1.681 64.844 63.100 0.104 0.000 0.858 192 P CB -0.361 31.388 31.700 0.082 0.000 0.789 193 A N -1.327 121.540 122.820 0.077 0.000 1.917 193 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 193 A C 2.326 179.960 177.584 0.083 0.000 1.182 193 A CA 1.834 53.912 52.037 0.068 0.000 0.633 193 A CB -1.961 17.080 19.000 0.069 0.000 0.819 193 A HN 0.211 nan 8.150 nan 0.000 0.448 194 Y N 0.274 120.562 120.300 -0.020 0.000 2.145 194 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 194 Y C 2.062 177.927 175.900 -0.058 0.000 1.145 194 Y CA 1.588 59.671 58.100 -0.029 0.000 1.148 194 Y CB -0.122 38.325 38.460 -0.021 0.000 0.981 194 Y HN 0.230 nan 8.280 nan 0.000 0.507 195 I N 0.210 120.777 120.570 -0.004 0.000 2.194 195 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 195 I C 2.262 178.292 176.117 -0.146 0.000 1.093 195 I CA 2.068 63.256 61.300 -0.187 0.000 1.355 195 I CB -1.732 36.038 38.000 -0.382 0.000 1.046 195 I HN 0.292 nan 8.210 nan 0.000 0.413 196 T N 0.150 114.659 114.554 -0.076 0.000 2.777 196 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 196 T C 2.007 176.671 174.700 -0.060 0.000 1.040 196 T CA 1.347 63.424 62.100 -0.038 0.000 1.141 196 T CB -0.080 68.790 68.868 0.002 0.000 0.868 196 T HN 0.129 nan 8.240 nan 0.000 0.444 197 K N 0.996 121.340 120.400 -0.095 0.000 2.097 197 K HA 0.021 4.340 4.320 -0.000 0.000 0.206 197 K C 2.363 178.875 176.600 -0.147 0.000 1.049 197 K CA 0.949 57.167 56.287 -0.116 0.000 0.933 197 K CB 0.051 32.470 32.500 -0.136 0.000 0.717 197 K HN 0.031 nan 8.250 nan 0.000 0.442 198 K N 0.197 120.470 120.400 -0.211 0.000 2.148 198 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 198 K C 2.034 178.685 176.600 0.084 0.000 1.050 198 K CA 1.016 57.227 56.287 -0.127 0.000 0.942 198 K CB -0.046 32.337 32.500 -0.195 0.000 0.724 198 K HN 0.171 nan 8.250 nan 0.000 0.446 199 R N -0.256 120.256 120.500 0.020 0.000 2.096 199 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 199 R C 2.421 178.749 176.300 0.047 0.000 1.139 199 R CA 1.555 57.682 56.100 0.045 0.000 0.952 199 R CB -0.602 29.698 30.300 0.000 0.000 0.854 199 R HN 0.275 nan 8.270 nan 0.000 0.436 200 G N 0.846 109.642 108.800 -0.007 0.000 2.418 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G C 1.138 176.008 174.900 -0.049 0.000 1.158 200 G CA 0.478 45.560 45.100 -0.029 0.000 0.771 200 G HN 0.340 nan 8.290 nan 0.000 0.545 201 E N -0.405 119.748 120.200 -0.078 0.000 2.077 201 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 201 E C 2.221 178.669 176.600 -0.252 0.000 0.989 201 E CA 0.883 57.172 56.400 -0.185 0.000 0.800 201 E CB -0.181 29.365 29.700 -0.257 0.000 0.746 201 E HN 0.692 nan 8.360 nan 0.000 0.452 202 W N 1.359 122.570 121.300 -0.148 0.000 2.388 202 W HA -0.065 4.595 4.660 -0.000 0.000 0.294 202 W C 2.289 178.719 176.519 -0.148 0.000 1.212 202 W CA 0.631 57.883 57.345 -0.155 0.000 1.271 202 W CB 0.024 29.404 29.460 -0.133 0.000 1.126 202 W HN -0.051 nan 8.180 nan 0.000 0.535 203 K N 0.084 120.530 120.400 0.076 0.000 2.032 203 K HA -0.189 4.130 4.320 -0.000 0.000 0.209 203 K C 1.465 178.025 176.600 -0.066 0.000 1.048 203 K CA 1.786 58.066 56.287 -0.011 0.000 0.927 203 K CB -0.465 32.022 32.500 -0.021 0.000 0.712 203 K HN 0.033 nan 8.250 nan 0.000 0.441 204 D N 1.018 121.366 120.400 -0.087 0.000 2.123 204 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 204 D C 1.837 178.050 176.300 -0.144 0.000 0.992 204 D CA 0.849 54.782 54.000 -0.112 0.000 0.833 204 D CB -0.249 40.477 40.800 -0.124 0.000 0.954 204 D HN 0.058 nan 8.370 nan 0.000 0.455 205 L N 0.626 121.723 121.223 -0.209 0.000 2.056 205 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 205 L C 2.071 178.825 176.870 -0.192 0.000 1.078 205 L CA 1.334 56.011 54.840 -0.273 0.000 0.749 205 L CB -0.520 41.216 42.059 -0.538 0.000 0.901 205 L HN -0.023 nan 8.230 nan 0.000 0.433 206 I N 0.043 120.516 120.570 -0.163 0.000 2.226 206 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 206 I C 2.651 178.679 176.117 -0.148 0.000 1.100 206 I CA 1.285 62.459 61.300 -0.210 0.000 1.374 206 I CB -0.722 37.113 38.000 -0.275 0.000 1.057 206 I HN 0.400 nan 8.210 nan 0.000 0.413 207 A N 0.159 122.909 122.820 -0.117 0.000 1.902 207 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 207 A C 2.387 179.930 177.584 -0.070 0.000 1.181 207 A CA 2.495 54.480 52.037 -0.087 0.000 0.623 207 A CB -1.041 17.913 19.000 -0.076 0.000 0.818 207 A HN 0.394 nan 8.150 nan 0.000 0.443 208 T N 0.109 114.618 114.554 -0.075 0.000 2.812 208 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 208 T C 1.814 176.498 174.700 -0.027 0.000 1.042 208 T CA 1.213 63.281 62.100 -0.053 0.000 1.140 208 T CB -0.332 68.496 68.868 -0.066 0.000 0.870 208 T HN 0.331 nan 8.240 nan 0.000 0.445 209 L N 0.893 122.103 121.223 -0.022 0.000 2.079 209 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 209 L C 2.849 179.740 176.870 0.036 0.000 1.081 209 L CA 1.177 56.041 54.840 0.040 0.000 0.752 209 L CB -0.502 41.603 42.059 0.077 0.000 0.896 209 L HN 0.251 nan 8.230 nan 0.000 0.433 210 A N -0.481 122.335 122.820 -0.007 0.000 2.125 210 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 210 A C 2.150 179.733 177.584 -0.002 0.000 1.156 210 A CA 1.323 53.355 52.037 -0.008 0.000 0.671 210 A CB -0.272 18.705 19.000 -0.038 0.000 0.794 210 A HN 0.382 nan 8.150 nan 0.000 0.459 211 K N -1.017 119.381 120.400 -0.004 0.000 2.400 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 211 K C 0.616 177.219 176.600 0.006 0.000 1.033 211 K CA 1.023 57.307 56.287 -0.005 0.000 1.021 211 K CB 0.041 32.533 32.500 -0.013 0.000 0.808 211 K HN 0.463 nan 8.250 nan 0.000 0.505 212 K N 0.000 120.411 120.400 0.018 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 212 K CA 0.000 nan 56.287 nan 0.000 0.838 212 K CB 0.000 nan 32.500 nan 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543