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 1fx3_1_B DATA FIRST_RESID 15 DATA SEQUENCE QPVLQIQRIY VKDVSFEAPN LPHIFQQEWK PKLGFDLSTE TTQVGDDLYE DATA SEQUENCE VVLNISVETT LEDSGDVAFI CEVKQAGVFT ISGLEDVQMA HCLTSQCPNM DATA SEQUENCE LFPYARELVS NLVNRGTFPA LNLSPVNFDA LFVEYMNRQQ AENAEEKSE 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.009 176.000 0.015 0.000 1.003 15 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 15 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 16 P HA 0.705 nan 4.420 nan 0.000 0.282 16 P C -1.177 176.132 177.300 0.016 0.000 1.249 16 P CA -0.450 62.657 63.100 0.011 0.000 0.806 16 P CB 1.448 33.150 31.700 0.003 0.000 0.984 17 V N 3.405 123.332 119.914 0.023 0.000 2.638 17 V HA 0.479 4.598 4.120 -0.000 0.000 0.306 17 V C -0.912 175.206 176.094 0.040 0.000 1.052 17 V CA -0.546 61.774 62.300 0.033 0.000 0.885 17 V CB 1.987 33.835 31.823 0.042 0.000 0.999 17 V HN 0.357 nan 8.190 nan 0.000 0.424 18 L N 5.322 126.570 121.223 0.042 0.000 2.482 18 L HA 0.702 5.042 4.340 -0.000 0.000 0.269 18 L C -0.734 176.188 176.870 0.087 0.000 0.967 18 L CA -0.043 54.833 54.840 0.060 0.000 0.851 18 L CB 1.889 43.957 42.059 0.016 0.000 1.242 18 L HN 0.891 nan 8.230 nan 0.000 0.404 19 Q N 4.119 123.999 119.800 0.133 0.000 2.309 19 Q HA 0.627 4.967 4.340 -0.000 0.000 0.273 19 Q C -1.396 174.680 176.000 0.127 0.000 1.040 19 Q CA -0.924 54.943 55.803 0.108 0.000 0.834 19 Q CB 2.150 30.926 28.738 0.062 0.000 1.345 19 Q HN 0.492 nan 8.270 nan 0.000 0.414 20 I N 2.514 123.119 120.570 0.059 0.000 2.496 20 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 20 I C 0.995 177.018 176.117 -0.157 0.000 1.080 20 I CA 0.053 61.277 61.300 -0.127 0.000 1.404 20 I CB 0.932 38.849 38.000 -0.139 0.000 1.403 20 I HN 0.674 nan 8.210 nan 0.000 0.539 21 Q N 4.312 123.955 119.800 -0.262 0.000 2.387 21 Q HA 0.314 4.654 4.340 -0.000 0.000 0.208 21 Q C 0.124 176.031 176.000 -0.153 0.000 0.935 21 Q CA 0.827 56.539 55.803 -0.152 0.000 0.891 21 Q CB 0.580 29.254 28.738 -0.107 0.000 1.007 21 Q HN 0.430 nan 8.270 nan 0.000 0.548 22 R N 0.088 120.452 120.500 -0.226 0.000 2.792 22 R HA 0.343 4.683 4.340 -0.000 0.000 0.285 22 R C -1.268 174.936 176.300 -0.161 0.000 1.207 22 R CA -0.126 55.906 56.100 -0.115 0.000 1.091 22 R CB 0.667 30.983 30.300 0.026 0.000 1.263 22 R HN 0.078 nan 8.270 nan 0.000 0.403 23 I N 4.981 125.391 120.570 -0.266 0.000 2.428 23 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 23 I C -0.268 175.742 176.117 -0.180 0.000 1.019 23 I CA -0.278 60.763 61.300 -0.431 0.000 1.351 23 I CB 0.571 38.127 38.000 -0.740 0.000 1.412 23 I HN 0.488 nan 8.210 nan 0.000 0.513 24 Y N 3.236 123.410 120.300 -0.210 0.000 2.702 24 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 24 Y C -1.514 174.347 175.900 -0.064 0.000 1.203 24 Y CA -1.438 56.594 58.100 -0.114 0.000 1.072 24 Y CB 0.329 38.734 38.460 -0.093 0.000 1.327 24 Y HN 0.160 nan 8.280 nan 0.000 0.456 25 V N 2.126 122.163 119.914 0.205 0.000 2.716 25 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 25 V C 0.048 176.288 176.094 0.244 0.000 1.053 25 V CA -0.654 61.729 62.300 0.138 0.000 0.984 25 V CB 1.650 33.534 31.823 0.101 0.000 1.021 25 V HN 0.919 nan 8.190 nan 0.000 0.467 26 K N 0.935 121.435 120.400 0.166 0.000 2.491 26 K HA 0.331 4.651 4.320 -0.000 0.000 0.211 26 K C -0.708 175.956 176.600 0.107 0.000 1.210 26 K CA -0.037 56.352 56.287 0.170 0.000 1.003 26 K CB 0.846 33.458 32.500 0.186 0.000 1.009 26 K HN 0.778 nan 8.250 nan 0.000 0.577 27 D N 0.270 120.726 120.400 0.094 0.000 2.746 27 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 27 D C -2.109 174.243 176.300 0.085 0.000 1.242 27 D CA -0.459 53.590 54.000 0.082 0.000 0.790 27 D CB 1.925 42.770 40.800 0.077 0.000 1.744 27 D HN -0.149 nan 8.370 nan 0.000 0.520 28 V N 2.293 122.258 119.914 0.086 0.000 2.969 28 V HA 0.951 5.071 4.120 -0.000 0.000 0.304 28 V C -1.601 174.559 176.094 0.109 0.000 1.192 28 V CA 0.328 62.688 62.300 0.099 0.000 0.962 28 V CB 1.790 33.668 31.823 0.091 0.000 1.045 28 V HN 0.862 nan 8.190 nan 0.000 0.428 29 S N 5.257 121.039 115.700 0.136 0.000 2.579 29 S HA 0.928 5.398 4.470 -0.000 0.000 0.272 29 S C -1.295 173.446 174.600 0.235 0.000 1.141 29 S CA -0.640 57.651 58.200 0.151 0.000 0.843 29 S CB 2.025 65.287 63.200 0.105 0.000 1.122 29 S HN 1.944 nan 8.310 nan 0.000 0.468 30 F N 0.592 120.587 119.950 0.074 0.000 2.622 30 F HA 0.669 5.195 4.527 -0.000 0.000 0.318 30 F C -1.303 174.557 175.800 0.101 0.000 1.135 30 F CA -0.212 57.843 58.000 0.092 0.000 1.015 30 F CB 1.590 40.627 39.000 0.063 0.000 1.275 30 F HN 0.958 nan 8.300 nan 0.000 0.457 31 E N 4.452 124.283 120.200 -0.615 0.000 2.290 31 E HA 0.737 5.087 4.350 -0.000 0.000 0.274 31 E C -1.903 174.469 176.600 -0.379 0.000 0.889 31 E CA -0.939 55.287 56.400 -0.291 0.000 0.760 31 E CB 2.046 31.675 29.700 -0.119 0.000 1.206 31 E HN 0.834 nan 8.360 nan 0.000 0.419 32 A N 5.617 128.394 122.820 -0.071 0.000 3.030 32 A HA 0.358 4.678 4.320 -0.000 0.000 0.335 32 A C -1.835 175.797 177.584 0.079 0.000 1.089 32 A CA -1.053 51.037 52.037 0.089 0.000 0.807 32 A CB 0.582 19.825 19.000 0.406 0.000 1.099 32 A HN 0.570 nan 8.150 nan 0.000 0.474 33 P HA -0.116 nan 4.420 nan 0.000 0.229 33 P C -0.043 177.282 177.300 0.041 0.000 1.150 33 P CA 1.027 64.147 63.100 0.034 0.000 0.765 33 P CB 0.232 31.941 31.700 0.014 0.000 0.783 34 N N -0.456 118.223 118.700 -0.035 0.000 2.416 34 N HA 0.161 4.900 4.740 -0.000 0.000 0.267 34 N C -0.377 174.723 175.510 -0.682 0.000 1.294 34 N CA -0.300 52.624 53.050 -0.210 0.000 0.891 34 N CB 0.478 38.858 38.487 -0.179 0.000 1.238 34 N HN 0.086 nan 8.380 nan 0.000 0.508 35 L N 1.881 122.916 121.223 -0.314 0.000 2.350 35 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 35 L C -0.758 176.121 176.870 0.015 0.000 1.099 35 L CA -1.354 53.296 54.840 -0.316 0.000 0.808 35 L CB 0.556 42.544 42.059 -0.118 0.000 1.149 35 L HN -0.003 nan 8.230 nan 0.000 0.442 36 P HA -0.007 nan 4.420 nan 0.000 0.244 36 P C 1.166 178.457 177.300 -0.014 0.000 1.191 36 P CA 0.486 63.651 63.100 0.108 0.000 0.829 36 P CB 0.074 31.971 31.700 0.329 0.000 1.008 37 H N 0.964 120.059 119.070 0.043 0.000 2.407 37 H HA -0.184 4.372 4.556 -0.000 0.000 0.293 37 H C 1.960 177.312 175.328 0.039 0.000 1.122 37 H CA 1.155 57.234 56.048 0.051 0.000 1.232 37 H CB -1.669 28.113 29.762 0.034 0.000 1.361 37 H HN 0.184 nan 8.280 nan 0.000 0.498 38 I N 0.537 120.855 120.570 -0.419 0.000 2.361 38 I HA -0.234 3.935 4.170 -0.000 0.000 0.251 38 I C 1.935 178.051 176.117 -0.001 0.000 1.133 38 I CA 0.893 62.078 61.300 -0.192 0.000 1.413 38 I CB -0.353 37.505 38.000 -0.238 0.000 1.073 38 I HN 0.007 nan 8.210 nan 0.000 0.424 39 F N 0.473 120.459 119.950 0.060 0.000 2.287 39 F HA -0.310 4.217 4.527 -0.000 0.000 0.301 39 F C 2.510 178.361 175.800 0.086 0.000 1.069 39 F CA 1.349 59.387 58.000 0.063 0.000 1.372 39 F CB -0.337 38.645 39.000 -0.031 0.000 1.056 39 F HN 0.257 nan 8.300 nan 0.000 0.523 40 Q N 0.426 120.373 119.800 0.246 0.000 2.378 40 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 40 Q C 0.494 176.592 176.000 0.163 0.000 0.954 40 Q CA 0.268 56.178 55.803 0.179 0.000 0.901 40 Q CB 0.199 29.025 28.738 0.146 0.000 0.981 40 Q HN 0.436 nan 8.270 nan 0.000 0.483 41 Q N 0.837 120.744 119.800 0.178 0.000 2.368 41 Q HA 0.092 4.432 4.340 -0.000 0.000 0.237 41 Q C -0.794 175.327 176.000 0.203 0.000 0.987 41 Q CA -0.185 55.714 55.803 0.160 0.000 0.896 41 Q CB 0.819 29.637 28.738 0.134 0.000 1.241 41 Q HN 0.172 nan 8.270 nan 0.000 0.485 42 E N 1.421 121.713 120.200 0.153 0.000 2.366 42 E HA -0.097 4.253 4.350 -0.000 0.000 0.266 42 E C -0.896 175.830 176.600 0.210 0.000 1.015 42 E CA -0.109 56.389 56.400 0.163 0.000 0.906 42 E CB 0.492 30.247 29.700 0.092 0.000 0.979 42 E HN 0.529 nan 8.360 nan 0.000 0.443 43 W N 7.194 128.543 121.300 0.082 0.000 2.229 43 W HA 0.006 4.666 4.660 -0.000 0.000 0.475 43 W C -0.757 175.796 176.519 0.057 0.000 0.936 43 W CA -0.357 57.041 57.345 0.090 0.000 1.783 43 W CB 0.066 29.595 29.460 0.116 0.000 1.760 43 W HN 0.285 nan 8.180 nan 0.000 0.318 44 K N 6.376 126.549 120.400 -0.379 0.000 2.459 44 K HA 0.229 4.549 4.320 -0.000 0.000 0.218 44 K C -2.374 173.892 176.600 -0.557 0.000 1.067 44 K CA -1.529 54.543 56.287 -0.359 0.000 1.045 44 K CB 0.893 33.288 32.500 -0.176 0.000 1.623 44 K HN 0.240 nan 8.250 nan 0.000 0.509 45 P HA 0.047 nan 4.420 nan 0.000 0.271 45 P C -0.461 176.612 177.300 -0.378 0.000 1.220 45 P CA -0.298 62.360 63.100 -0.737 0.000 0.768 45 P CB 0.820 32.080 31.700 -0.734 0.000 0.848 46 K N 3.906 124.107 120.400 -0.331 0.000 2.483 46 K HA 0.395 4.715 4.320 -0.000 0.000 0.256 46 K C -1.437 175.042 176.600 -0.202 0.000 0.961 46 K CA -1.014 55.145 56.287 -0.213 0.000 0.873 46 K CB 0.238 32.628 32.500 -0.184 0.000 1.107 46 K HN 0.255 nan 8.250 nan 0.000 0.432 47 L N 3.852 124.996 121.223 -0.132 0.000 2.265 47 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 47 L C -0.144 176.710 176.870 -0.027 0.000 1.033 47 L CA 0.069 54.852 54.840 -0.097 0.000 0.814 47 L CB 1.190 43.225 42.059 -0.041 0.000 1.203 47 L HN 0.698 nan 8.230 nan 0.000 0.423 48 G N 4.629 113.408 108.800 -0.034 0.000 2.367 48 G HA2 0.499 4.459 3.960 -0.000 0.000 0.314 48 G HA3 0.499 4.459 3.960 -0.000 0.000 0.314 48 G C -1.372 173.627 174.900 0.165 0.000 1.130 48 G CA -0.375 44.744 45.100 0.032 0.000 0.864 48 G HN 0.682 nan 8.290 nan 0.000 0.486 49 F N 1.275 121.217 119.950 -0.013 0.000 3.358 49 F HA 0.445 4.972 4.527 -0.000 0.000 0.396 49 F C 0.013 175.828 175.800 0.024 0.000 1.225 49 F CA -0.855 57.156 58.000 0.019 0.000 1.280 49 F CB 0.401 39.422 39.000 0.035 0.000 2.012 49 F HN 0.614 nan 8.300 nan 0.000 0.685 50 D N 4.735 125.200 120.400 0.109 0.000 2.264 50 D HA 0.668 5.308 4.640 -0.000 0.000 0.249 50 D C -1.176 175.086 176.300 -0.064 0.000 1.070 50 D CA -0.256 53.702 54.000 -0.070 0.000 0.912 50 D CB 2.806 43.612 40.800 0.010 0.000 1.193 50 D HN 0.656 nan 8.370 nan 0.000 0.427 51 L N 0.460 121.587 121.223 -0.160 0.000 2.424 51 L HA 0.752 5.091 4.340 -0.000 0.000 0.258 51 L C -0.414 176.462 176.870 0.010 0.000 0.995 51 L CA -0.387 54.435 54.840 -0.030 0.000 0.821 51 L CB 2.278 44.252 42.059 -0.140 0.000 1.383 51 L HN 0.710 nan 8.230 nan 0.000 0.410 52 S N 1.570 117.321 115.700 0.086 0.000 2.587 52 S HA 0.685 5.155 4.470 -0.000 0.000 0.269 52 S C -1.216 173.446 174.600 0.104 0.000 1.154 52 S CA -0.166 58.081 58.200 0.079 0.000 0.824 52 S CB 2.057 65.293 63.200 0.060 0.000 1.118 52 S HN 0.912 nan 8.310 nan 0.000 0.462 53 T N 0.553 115.158 114.554 0.085 0.000 2.896 53 T HA 0.739 5.089 4.350 -0.000 0.000 0.297 53 T C -1.684 173.041 174.700 0.042 0.000 1.108 53 T CA -0.391 61.750 62.100 0.068 0.000 1.004 53 T CB 1.726 70.633 68.868 0.065 0.000 1.159 53 T HN 0.780 nan 8.240 nan 0.000 0.499 54 E N 0.781 120.997 120.200 0.027 0.000 2.446 54 E HA 0.658 5.008 4.350 -0.000 0.000 0.276 54 E C -1.346 175.261 176.600 0.011 0.000 0.969 54 E CA -1.081 55.333 56.400 0.024 0.000 0.800 54 E CB 2.481 32.205 29.700 0.039 0.000 1.341 54 E HN 0.580 nan 8.360 nan 0.000 0.460 55 T N 0.385 114.951 114.554 0.019 0.000 2.894 55 T HA 0.569 4.919 4.350 -0.000 0.000 0.309 55 T C -1.172 173.570 174.700 0.070 0.000 1.208 55 T CA -0.563 61.557 62.100 0.033 0.000 1.016 55 T CB 2.057 70.918 68.868 -0.012 0.000 1.192 55 T HN 0.368 nan 8.240 nan 0.000 0.491 56 T N 1.937 116.557 114.554 0.111 0.000 3.105 56 T HA 0.357 4.707 4.350 -0.000 0.000 0.321 56 T C -1.269 173.507 174.700 0.128 0.000 1.135 56 T CA -0.620 61.545 62.100 0.109 0.000 1.053 56 T CB 2.193 71.108 68.868 0.078 0.000 1.133 56 T HN 0.624 nan 8.240 nan 0.000 0.463 57 Q N 1.896 121.751 119.800 0.091 0.000 2.259 57 Q HA 0.576 4.916 4.340 -0.000 0.000 0.249 57 Q C 0.438 176.395 176.000 -0.071 0.000 0.914 57 Q CA -0.431 55.335 55.803 -0.062 0.000 0.904 57 Q CB 0.859 29.545 28.738 -0.088 0.000 1.213 57 Q HN 0.606 nan 8.270 nan 0.000 0.428 58 V N -0.225 119.612 119.914 -0.127 0.000 3.372 58 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 58 V C 0.110 176.145 176.094 -0.099 0.000 1.530 58 V CA 0.364 62.622 62.300 -0.071 0.000 1.080 58 V CB 0.363 32.172 31.823 -0.023 0.000 0.929 58 V HN 0.708 nan 8.190 nan 0.000 0.455 59 G N -0.674 108.022 108.800 -0.173 0.000 2.489 59 G HA2 0.397 4.357 3.960 -0.000 0.000 0.305 59 G HA3 0.397 4.357 3.960 -0.000 0.000 0.305 59 G C -2.076 172.705 174.900 -0.198 0.000 1.311 59 G CA -0.465 44.544 45.100 -0.150 0.000 0.813 59 G HN 0.003 nan 8.290 nan 0.000 0.480 60 D N 1.760 122.085 120.400 -0.125 0.000 2.416 60 D HA 0.316 4.956 4.640 -0.000 0.000 0.240 60 D C -0.425 175.811 176.300 -0.107 0.000 1.250 60 D CA 0.444 54.386 54.000 -0.097 0.000 0.967 60 D CB 0.768 41.540 40.800 -0.046 0.000 1.059 60 D HN 0.396 nan 8.370 nan 0.000 0.512 61 D N 0.768 121.058 120.400 -0.184 0.000 3.099 61 D HA -0.170 4.469 4.640 -0.000 0.000 0.213 61 D C -0.233 175.940 176.300 -0.212 0.000 1.121 61 D CA 0.468 54.424 54.000 -0.074 0.000 0.951 61 D CB -1.307 39.538 40.800 0.076 0.000 1.102 61 D HN 0.475 nan 8.370 nan 0.000 0.423 62 L N 1.061 121.990 121.223 -0.491 0.000 2.294 62 L HA 0.392 4.731 4.340 -0.000 0.000 0.283 62 L C -0.512 176.069 176.870 -0.482 0.000 1.015 62 L CA -0.704 53.955 54.840 -0.301 0.000 0.831 62 L CB 0.577 42.545 42.059 -0.152 0.000 1.217 62 L HN -0.120 nan 8.230 nan 0.000 0.420 63 Y N 1.359 121.715 120.300 0.093 0.000 2.429 63 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 63 Y C 0.195 176.193 175.900 0.164 0.000 1.004 63 Y CA -0.920 57.236 58.100 0.094 0.000 1.075 63 Y CB 1.808 40.298 38.460 0.051 0.000 1.214 63 Y HN 0.410 nan 8.280 nan 0.000 0.455 64 E N 3.157 123.506 120.200 0.248 0.000 2.141 64 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 64 E C -1.655 175.045 176.600 0.167 0.000 0.883 64 E CA -0.472 56.050 56.400 0.204 0.000 0.744 64 E CB 1.169 30.957 29.700 0.147 0.000 1.150 64 E HN 0.553 nan 8.360 nan 0.000 0.420 65 V N 4.127 124.161 119.914 0.201 0.000 2.546 65 V HA 0.281 4.401 4.120 -0.000 0.000 0.284 65 V C 0.221 176.335 176.094 0.034 0.000 1.050 65 V CA -0.622 61.728 62.300 0.084 0.000 0.981 65 V CB 1.489 33.317 31.823 0.008 0.000 0.990 65 V HN 0.443 nan 8.190 nan 0.000 0.474 66 V N 5.472 125.394 119.914 0.014 0.000 2.555 66 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 66 V C -0.577 175.534 176.094 0.027 0.000 1.038 66 V CA -0.650 61.653 62.300 0.005 0.000 0.887 66 V CB 1.812 33.649 31.823 0.023 0.000 0.991 66 V HN 0.662 nan 8.190 nan 0.000 0.434 67 L N 5.378 126.627 121.223 0.044 0.000 2.316 67 L HA 0.620 4.960 4.340 -0.000 0.000 0.280 67 L C -0.390 176.556 176.870 0.126 0.000 1.006 67 L CA -0.102 54.799 54.840 0.101 0.000 0.836 67 L CB 1.279 43.413 42.059 0.126 0.000 1.221 67 L HN 0.576 nan 8.230 nan 0.000 0.418 68 N N 6.521 125.303 118.700 0.136 0.000 2.473 68 N HA 0.591 5.331 4.740 -0.000 0.000 0.291 68 N C -0.930 174.697 175.510 0.196 0.000 1.083 68 N CA -0.224 52.910 53.050 0.140 0.000 0.951 68 N CB 2.221 40.774 38.487 0.110 0.000 1.164 68 N HN 0.557 nan 8.380 nan 0.000 0.480 69 I N 0.521 121.215 120.570 0.206 0.000 2.656 69 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 69 I C -0.731 175.529 176.117 0.238 0.000 1.144 69 I CA -0.541 60.930 61.300 0.286 0.000 1.038 69 I CB 2.151 40.342 38.000 0.318 0.000 1.244 69 I HN 0.250 nan 8.210 nan 0.000 0.420 70 S N 4.642 120.511 115.700 0.281 0.000 2.619 70 S HA 0.701 5.171 4.470 -0.000 0.000 0.280 70 S C -0.609 174.136 174.600 0.242 0.000 1.150 70 S CA -0.694 57.629 58.200 0.205 0.000 0.978 70 S CB 2.419 65.706 63.200 0.145 0.000 1.041 70 S HN 0.496 nan 8.310 nan 0.000 0.485 71 V N 0.148 120.159 119.914 0.161 0.000 3.040 71 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 71 V C -0.917 175.172 176.094 -0.008 0.000 1.115 71 V CA -0.771 61.591 62.300 0.104 0.000 0.998 71 V CB 1.988 33.857 31.823 0.078 0.000 1.042 71 V HN 0.966 nan 8.190 nan 0.000 0.433 72 E N 0.814 120.930 120.200 -0.139 0.000 2.397 72 E HA 0.513 4.863 4.350 -0.000 0.000 0.293 72 E C -1.504 174.835 176.600 -0.435 0.000 0.930 72 E CA -0.416 55.802 56.400 -0.304 0.000 0.793 72 E CB 2.299 31.898 29.700 -0.168 0.000 1.259 72 E HN 0.878 nan 8.360 nan 0.000 0.406 73 T N 2.939 117.030 114.554 -0.771 0.000 2.823 73 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 73 T C -0.564 173.831 174.700 -0.510 0.000 0.998 73 T CA -0.409 61.277 62.100 -0.690 0.000 0.994 73 T CB 1.492 69.760 68.868 -1.000 0.000 0.960 73 T HN 0.569 nan 8.240 nan 0.000 0.448 74 T N 0.590 114.916 114.554 -0.380 0.000 2.901 74 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 74 T C -0.757 173.758 174.700 -0.309 0.000 1.084 74 T CA -1.021 60.907 62.100 -0.286 0.000 1.008 74 T CB 0.945 69.690 68.868 -0.205 0.000 1.170 74 T HN 0.347 nan 8.240 nan 0.000 0.509 75 L N 1.817 122.900 121.223 -0.233 0.000 2.295 75 L HA 0.411 4.750 4.340 -0.000 0.000 0.285 75 L C 1.723 178.493 176.870 -0.166 0.000 1.035 75 L CA -0.798 53.900 54.840 -0.236 0.000 0.806 75 L CB 1.354 43.325 42.059 -0.147 0.000 1.214 75 L HN 0.904 nan 8.230 nan 0.000 0.426 76 E N 1.473 121.568 120.200 -0.175 0.000 2.045 76 E HA -0.270 4.080 4.350 -0.000 0.000 0.212 76 E C 0.982 177.535 176.600 -0.078 0.000 1.039 76 E CA 2.184 58.513 56.400 -0.119 0.000 0.860 76 E CB 0.192 29.826 29.700 -0.110 0.000 0.776 76 E HN 0.714 nan 8.360 nan 0.000 0.467 77 D N -0.105 120.259 120.400 -0.060 0.000 2.240 77 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 77 D C 2.138 178.421 176.300 -0.029 0.000 1.018 77 D CA 2.096 56.076 54.000 -0.033 0.000 0.887 77 D CB -0.669 40.123 40.800 -0.014 0.000 1.087 77 D HN 0.222 nan 8.370 nan 0.000 0.464 78 S N -0.524 115.162 115.700 -0.022 0.000 2.474 78 S HA 0.069 4.539 4.470 -0.000 0.000 0.235 78 S C 1.839 176.421 174.600 -0.031 0.000 0.997 78 S CA 1.443 59.633 58.200 -0.015 0.000 0.949 78 S CB 0.074 63.276 63.200 0.002 0.000 0.766 78 S HN 0.548 nan 8.310 nan 0.000 0.517 79 G N 1.214 109.982 108.800 -0.054 0.000 2.189 79 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 79 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 79 G C -0.246 174.611 174.900 -0.071 0.000 0.975 79 G CA 0.308 45.367 45.100 -0.068 0.000 0.644 79 G HN 0.602 nan 8.290 nan 0.000 0.537 80 D N -0.097 120.270 120.400 -0.054 0.000 2.390 80 D HA 0.315 4.955 4.640 -0.000 0.000 0.236 80 D C 0.877 177.124 176.300 -0.088 0.000 1.189 80 D CA 0.028 53.999 54.000 -0.049 0.000 0.887 80 D CB 1.214 42.003 40.800 -0.018 0.000 1.198 80 D HN 0.118 nan 8.370 nan 0.000 0.444 81 V N 1.563 121.425 119.914 -0.087 0.000 2.498 81 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 81 V C 1.143 177.159 176.094 -0.130 0.000 1.048 81 V CA 0.040 62.258 62.300 -0.136 0.000 0.967 81 V CB 1.191 32.943 31.823 -0.118 0.000 0.988 81 V HN 0.734 nan 8.190 nan 0.000 0.473 82 A N 5.727 128.415 122.820 -0.221 0.000 1.862 82 A HA 0.454 4.774 4.320 -0.000 0.000 0.211 82 A C 0.459 177.940 177.584 -0.173 0.000 1.220 82 A CA 1.036 52.944 52.037 -0.214 0.000 0.616 82 A CB 0.120 18.919 19.000 -0.334 0.000 0.878 82 A HN 0.979 nan 8.150 nan 0.000 0.453 83 F N -3.090 116.644 119.950 -0.360 0.000 2.713 83 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 83 F C -1.390 174.225 175.800 -0.309 0.000 1.141 83 F CA -1.712 56.069 58.000 -0.366 0.000 0.939 83 F CB 0.915 39.679 39.000 -0.393 0.000 1.325 83 F HN -0.035 nan 8.300 nan 0.000 0.453 84 I N 2.158 122.645 120.570 -0.137 0.000 2.533 84 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 84 I C -1.399 174.684 176.117 -0.055 0.000 1.056 84 I CA -0.839 60.404 61.300 -0.096 0.000 1.057 84 I CB 1.941 39.877 38.000 -0.108 0.000 1.240 84 I HN 0.962 nan 8.210 nan 0.000 0.423 85 C N 5.949 125.324 119.300 0.125 0.000 2.535 85 C HA 0.581 5.041 4.460 -0.000 0.000 0.319 85 C C -1.159 173.933 174.990 0.169 0.000 1.171 85 C CA -0.108 59.035 59.018 0.208 0.000 1.394 85 C CB 1.411 29.400 27.740 0.414 0.000 1.990 85 C HN 0.865 nan 8.230 nan 0.000 0.466 86 E N 4.075 124.366 120.200 0.152 0.000 2.272 86 E HA 0.673 5.023 4.350 -0.000 0.000 0.269 86 E C -1.409 175.270 176.600 0.133 0.000 0.877 86 E CA -0.619 55.859 56.400 0.131 0.000 0.755 86 E CB 2.399 32.159 29.700 0.100 0.000 1.192 86 E HN 0.472 nan 8.360 nan 0.000 0.422 87 V N 2.216 122.209 119.914 0.132 0.000 2.841 87 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 87 V C -0.590 175.570 176.094 0.110 0.000 1.090 87 V CA -0.884 61.486 62.300 0.118 0.000 0.930 87 V CB 2.345 34.237 31.823 0.116 0.000 1.014 87 V HN 0.556 nan 8.190 nan 0.000 0.425 88 K N 3.015 123.470 120.400 0.091 0.000 2.624 88 K HA 0.394 4.713 4.320 -0.000 0.000 0.200 88 K C -0.804 175.824 176.600 0.047 0.000 1.036 88 K CA -0.645 55.688 56.287 0.076 0.000 1.029 88 K CB 1.732 34.277 32.500 0.074 0.000 1.317 88 K HN 0.624 nan 8.250 nan 0.000 0.555 89 Q N 1.885 121.711 119.800 0.043 0.000 2.304 89 Q HA 0.435 4.775 4.340 -0.000 0.000 0.260 89 Q C -1.146 174.799 176.000 -0.092 0.000 0.965 89 Q CA 0.043 55.840 55.803 -0.011 0.000 0.898 89 Q CB 1.257 30.016 28.738 0.035 0.000 1.196 89 Q HN 0.643 nan 8.270 nan 0.000 0.402 90 A N 2.290 124.949 122.820 -0.269 0.000 2.527 90 A HA 0.977 5.296 4.320 -0.000 0.000 0.293 90 A C -0.666 176.489 177.584 -0.714 0.000 1.117 90 A CA -0.171 51.603 52.037 -0.439 0.000 0.723 90 A CB 1.901 20.591 19.000 -0.516 0.000 1.313 90 A HN 0.844 nan 8.150 nan 0.000 0.411 91 G N -0.951 107.535 108.800 -0.525 0.000 2.720 91 G HA2 0.583 4.543 3.960 -0.000 0.000 0.295 91 G HA3 0.583 4.543 3.960 -0.000 0.000 0.295 91 G C -1.862 172.831 174.900 -0.344 0.000 1.437 91 G CA -0.386 44.381 45.100 -0.555 0.000 0.886 91 G HN 1.069 nan 8.290 nan 0.000 0.509 92 V N 1.188 120.836 119.914 -0.443 0.000 2.448 92 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 92 V C -0.927 174.955 176.094 -0.353 0.000 1.025 92 V CA -0.530 61.686 62.300 -0.139 0.000 0.859 92 V CB 0.823 32.668 31.823 0.037 0.000 0.988 92 V HN 0.555 nan 8.190 nan 0.000 0.431 93 F N 1.085 121.064 119.950 0.048 0.000 2.593 93 F HA 0.605 5.132 4.527 -0.000 0.000 0.320 93 F C 0.541 176.409 175.800 0.113 0.000 1.060 93 F CA -0.998 57.037 58.000 0.058 0.000 0.940 93 F CB 1.915 40.936 39.000 0.035 0.000 1.268 93 F HN 0.200 nan 8.300 nan 0.000 0.475 94 T N 3.507 118.237 114.554 0.293 0.000 2.801 94 T HA 0.655 5.005 4.350 -0.000 0.000 0.306 94 T C -0.455 174.383 174.700 0.229 0.000 1.020 94 T CA -0.223 62.004 62.100 0.212 0.000 0.948 94 T CB -0.302 68.633 68.868 0.112 0.000 0.962 94 T HN 0.296 nan 8.240 nan 0.000 0.465 95 I N 3.192 123.953 120.570 0.318 0.000 2.465 95 I HA 0.685 4.855 4.170 -0.000 0.000 0.291 95 I C 0.068 176.301 176.117 0.193 0.000 1.014 95 I CA -0.742 60.666 61.300 0.180 0.000 1.093 95 I CB 1.983 39.968 38.000 -0.025 0.000 1.267 95 I HN 0.612 nan 8.210 nan 0.000 0.431 96 S N 2.850 118.603 115.700 0.087 0.000 2.552 96 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 96 S C -0.092 174.529 174.600 0.036 0.000 1.150 96 S CA -0.158 58.089 58.200 0.078 0.000 0.849 96 S CB 1.672 64.925 63.200 0.087 0.000 1.113 96 S HN 1.587 nan 8.310 nan 0.000 0.458 97 G N 0.794 109.613 108.800 0.032 0.000 2.291 97 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.271 97 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.271 97 G C -0.574 174.330 174.900 0.006 0.000 1.099 97 G CA 0.219 45.331 45.100 0.020 0.000 0.919 97 G HN 1.054 nan 8.290 nan 0.000 0.496 98 L N -0.578 120.644 121.223 -0.001 0.000 2.408 98 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 98 L C 0.588 177.455 176.870 -0.004 0.000 0.986 98 L CA -1.114 53.718 54.840 -0.013 0.000 0.820 98 L CB 1.822 43.855 42.059 -0.043 0.000 1.303 98 L HN 0.221 nan 8.230 nan 0.000 0.411 99 E N 0.939 121.142 120.200 0.004 0.000 2.418 99 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 99 E C -0.130 176.482 176.600 0.020 0.000 1.070 99 E CA -0.320 56.090 56.400 0.016 0.000 0.931 99 E CB 0.968 30.682 29.700 0.023 0.000 0.954 99 E HN 0.500 nan 8.360 nan 0.000 0.439 100 D N 1.138 121.557 120.400 0.033 0.000 2.172 100 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 100 D C 1.634 177.981 176.300 0.078 0.000 0.999 100 D CA 0.778 54.805 54.000 0.046 0.000 0.856 100 D CB -0.146 40.690 40.800 0.060 0.000 0.934 100 D HN 0.216 nan 8.370 nan 0.000 0.453 101 V N 0.284 120.256 119.914 0.098 0.000 2.307 101 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 101 V C 2.079 178.254 176.094 0.136 0.000 1.045 101 V CA 1.834 64.235 62.300 0.168 0.000 1.024 101 V CB -0.236 31.677 31.823 0.150 0.000 0.651 101 V HN 0.217 nan 8.190 nan 0.000 0.449 102 Q N -1.061 118.768 119.800 0.047 0.000 2.030 102 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 102 Q C 2.267 178.230 176.000 -0.062 0.000 0.986 102 Q CA 2.238 58.033 55.803 -0.014 0.000 0.843 102 Q CB -0.405 28.322 28.738 -0.019 0.000 0.904 102 Q HN 0.601 nan 8.270 nan 0.000 0.420 103 M N 1.034 120.592 119.600 -0.069 0.000 2.103 103 M HA -0.241 4.239 4.480 -0.000 0.000 0.255 103 M C 2.003 178.195 176.300 -0.180 0.000 1.074 103 M CA 2.155 57.367 55.300 -0.148 0.000 1.090 103 M CB -0.601 31.920 32.600 -0.132 0.000 1.325 103 M HN 0.220 nan 8.290 nan 0.000 0.403 104 A N -1.690 121.086 122.820 -0.075 0.000 2.019 104 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 104 A C 2.276 179.759 177.584 -0.167 0.000 1.164 104 A CA 1.934 53.917 52.037 -0.091 0.000 0.644 104 A CB -1.254 17.865 19.000 0.198 0.000 0.805 104 A HN 0.826 nan 8.150 nan 0.000 0.449 105 H N -1.378 117.409 119.070 -0.472 0.000 2.307 105 H HA -0.155 4.401 4.556 -0.000 0.000 0.303 105 H C 2.342 177.366 175.328 -0.507 0.000 1.073 105 H CA 1.686 57.169 56.048 -0.943 0.000 1.338 105 H CB -0.307 28.756 29.762 -1.165 0.000 1.389 105 H HN 0.496 nan 8.280 nan 0.000 0.503 106 C N 1.236 120.254 119.300 -0.469 0.000 2.385 106 C HA -0.168 4.292 4.460 -0.000 0.000 0.275 106 C C 2.903 177.604 174.990 -0.483 0.000 1.207 106 C CA 1.286 60.022 59.018 -0.470 0.000 1.760 106 C CB -1.382 26.155 27.740 -0.339 0.000 2.051 106 C HN 0.568 nan 8.230 nan 0.000 0.467 107 L N 0.230 121.204 121.223 -0.416 0.000 2.209 107 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 107 L C 2.624 179.306 176.870 -0.314 0.000 1.094 107 L CA 1.910 56.523 54.840 -0.378 0.000 0.790 107 L CB -0.872 40.984 42.059 -0.339 0.000 0.932 107 L HN 0.554 nan 8.230 nan 0.000 0.447 108 T N -5.976 108.408 114.554 -0.282 0.000 3.060 108 T HA 0.081 4.431 4.350 -0.000 0.000 0.249 108 T C 1.523 176.177 174.700 -0.078 0.000 1.079 108 T CA 0.635 62.649 62.100 -0.144 0.000 1.013 108 T CB 0.783 69.623 68.868 -0.047 0.000 0.975 108 T HN 0.138 nan 8.240 nan 0.000 0.518 109 S N -0.114 115.432 115.700 -0.255 0.000 3.829 109 S HA 0.172 4.641 4.470 -0.000 0.000 0.201 109 S C 1.773 176.126 174.600 -0.411 0.000 1.005 109 S CA 0.293 58.361 58.200 -0.219 0.000 0.935 109 S CB -0.428 62.613 63.200 -0.263 0.000 1.181 109 S HN 0.353 nan 8.310 nan 0.000 0.622 110 Q N 0.341 119.794 119.800 -0.578 0.000 2.047 110 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 110 Q C 2.287 178.024 176.000 -0.439 0.000 1.005 110 Q CA 2.760 58.278 55.803 -0.476 0.000 0.866 110 Q CB -0.446 27.991 28.738 -0.502 0.000 0.938 110 Q HN 0.698 nan 8.270 nan 0.000 0.414 111 C N -0.283 118.694 119.300 -0.537 0.000 2.473 111 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 111 C C -0.427 174.292 174.990 -0.451 0.000 1.250 111 C CA 0.701 59.336 59.018 -0.638 0.000 1.713 111 C CB -1.483 25.655 27.740 -1.002 0.000 2.066 111 C HN 0.503 nan 8.230 nan 0.000 0.474 112 P HA -0.172 nan 4.420 nan 0.000 0.217 112 P C 1.247 178.020 177.300 -0.879 0.000 1.151 112 P CA 1.561 64.349 63.100 -0.520 0.000 0.849 112 P CB -0.441 30.968 31.700 -0.486 0.000 0.787 113 N N -0.923 117.126 118.700 -1.085 0.000 2.084 113 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 113 N C 1.683 177.067 175.510 -0.210 0.000 1.030 113 N CA 1.353 53.884 53.050 -0.865 0.000 0.849 113 N CB -0.320 37.937 38.487 -0.384 0.000 1.012 113 N HN 0.090 nan 8.380 nan 0.000 0.423 114 M N 0.652 120.174 119.600 -0.129 0.000 2.149 114 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 114 M C 1.951 178.375 176.300 0.207 0.000 1.064 114 M CA 1.253 56.601 55.300 0.080 0.000 1.102 114 M CB -0.125 32.546 32.600 0.118 0.000 1.369 114 M HN 0.229 nan 8.290 nan 0.000 0.408 115 L N -1.561 119.731 121.223 0.114 0.000 2.313 115 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 115 L C 2.346 179.375 176.870 0.265 0.000 1.119 115 L CA 0.394 55.336 54.840 0.170 0.000 0.809 115 L CB -0.711 41.379 42.059 0.052 0.000 0.933 115 L HN 0.205 nan 8.230 nan 0.000 0.449 116 F N 2.469 122.469 119.950 0.082 0.000 2.065 116 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 116 F C -0.393 175.510 175.800 0.171 0.000 1.112 116 F CA 1.607 59.716 58.000 0.182 0.000 1.212 116 F CB -1.468 37.718 39.000 0.310 0.000 0.975 116 F HN 0.031 nan 8.300 nan 0.000 0.476 117 P HA -0.198 nan 4.420 nan 0.000 0.215 117 P C 1.331 178.472 177.300 -0.263 0.000 1.153 117 P CA 1.959 64.912 63.100 -0.245 0.000 0.853 117 P CB -0.325 31.274 31.700 -0.168 0.000 0.788 118 Y N -0.112 120.128 120.300 -0.100 0.000 2.128 118 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 118 Y C 2.563 178.405 175.900 -0.097 0.000 1.154 118 Y CA 1.542 59.595 58.100 -0.077 0.000 1.149 118 Y CB -1.461 36.974 38.460 -0.043 0.000 0.976 118 Y HN -0.086 nan 8.280 nan 0.000 0.505 119 A N -0.334 122.515 122.820 0.048 0.000 2.119 119 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 119 A C 2.249 179.769 177.584 -0.107 0.000 1.152 119 A CA 0.885 52.925 52.037 0.005 0.000 0.708 119 A CB -0.538 18.499 19.000 0.062 0.000 0.805 119 A HN 0.413 nan 8.150 nan 0.000 0.460 120 R N 0.364 120.690 120.500 -0.290 0.000 2.057 120 R HA -0.184 4.156 4.340 -0.000 0.000 0.229 120 R C 2.179 178.366 176.300 -0.188 0.000 1.136 120 R CA 1.911 57.800 56.100 -0.352 0.000 0.952 120 R CB -0.281 29.640 30.300 -0.632 0.000 0.848 120 R HN 0.555 nan 8.270 nan 0.000 0.430 121 E N 0.980 121.076 120.200 -0.175 0.000 2.070 121 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 121 E C 1.906 178.456 176.600 -0.085 0.000 1.004 121 E CA 1.629 57.955 56.400 -0.124 0.000 0.805 121 E CB -0.695 28.924 29.700 -0.135 0.000 0.744 121 E HN 0.336 nan 8.360 nan 0.000 0.451 122 L N 0.340 121.529 121.223 -0.057 0.000 2.042 122 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 122 L C 2.295 179.143 176.870 -0.036 0.000 1.076 122 L CA 1.714 56.536 54.840 -0.030 0.000 0.749 122 L CB -0.698 41.368 42.059 0.012 0.000 0.893 122 L HN 0.220 nan 8.230 nan 0.000 0.432 123 V N -0.111 119.785 119.914 -0.030 0.000 2.261 123 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 123 V C 2.697 178.760 176.094 -0.050 0.000 1.047 123 V CA 1.823 64.120 62.300 -0.005 0.000 1.015 123 V CB -1.205 30.619 31.823 0.003 0.000 0.642 123 V HN 0.710 nan 8.190 nan 0.000 0.446 124 S N 0.631 116.291 115.700 -0.067 0.000 2.365 124 S HA -0.333 4.137 4.470 -0.000 0.000 0.225 124 S C 1.946 176.479 174.600 -0.112 0.000 1.039 124 S CA 1.891 60.045 58.200 -0.076 0.000 1.033 124 S CB -0.930 62.228 63.200 -0.069 0.000 0.887 124 S HN 0.634 nan 8.310 nan 0.000 0.447 125 N N 1.946 120.579 118.700 -0.112 0.000 2.018 125 N HA -0.105 4.634 4.740 -0.000 0.000 0.196 125 N C 1.793 177.176 175.510 -0.213 0.000 1.043 125 N CA 1.989 54.958 53.050 -0.134 0.000 0.856 125 N CB -0.496 37.929 38.487 -0.103 0.000 1.042 125 N HN 0.476 nan 8.380 nan 0.000 0.423 126 L N 0.729 121.799 121.223 -0.255 0.000 2.017 126 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 126 L C 2.636 179.045 176.870 -0.770 0.000 1.073 126 L CA 1.158 55.688 54.840 -0.516 0.000 0.745 126 L CB -0.748 41.058 42.059 -0.423 0.000 0.894 126 L HN 0.103 nan 8.230 nan 0.000 0.432 127 V N -1.115 118.517 119.914 -0.471 0.000 2.515 127 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 127 V C 2.071 178.020 176.094 -0.241 0.000 1.058 127 V CA 2.272 64.323 62.300 -0.416 0.000 1.064 127 V CB -0.789 30.685 31.823 -0.582 0.000 0.675 127 V HN 0.643 nan 8.190 nan 0.000 0.461 128 N N 0.716 119.286 118.700 -0.218 0.000 2.289 128 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 128 N C 1.975 177.367 175.510 -0.196 0.000 1.016 128 N CA 1.556 54.507 53.050 -0.165 0.000 0.872 128 N CB -0.150 38.253 38.487 -0.140 0.000 0.973 128 N HN 0.590 nan 8.380 nan 0.000 0.433 129 R N -0.461 119.876 120.500 -0.272 0.000 2.280 129 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 129 R C 2.070 178.245 176.300 -0.209 0.000 1.043 129 R CA 0.792 56.744 56.100 -0.247 0.000 1.006 129 R CB -0.113 30.016 30.300 -0.285 0.000 0.885 129 R HN 0.186 nan 8.270 nan 0.000 0.467 130 G N 0.576 109.257 108.800 -0.198 0.000 2.712 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 130 G C 0.482 175.249 174.900 -0.223 0.000 1.142 130 G CA 0.756 45.856 45.100 0.000 0.000 0.789 130 G HN 0.341 nan 8.290 nan 0.000 0.535 131 T N -2.671 111.751 114.554 -0.220 0.000 4.221 131 T HA -0.227 4.123 4.350 -0.000 0.000 0.343 131 T C 0.065 174.562 174.700 -0.337 0.000 0.755 131 T CA 0.536 62.459 62.100 -0.295 0.000 1.949 131 T CB -2.944 65.684 68.868 -0.401 0.000 1.874 131 T HN 0.217 nan 8.240 nan 0.000 0.890 132 F N 0.700 120.596 119.950 -0.090 0.000 2.450 132 F HA 0.666 5.193 4.527 -0.000 0.000 0.328 132 F C -1.768 173.848 175.800 -0.307 0.000 1.068 132 F CA -3.024 54.860 58.000 -0.194 0.000 1.007 132 F CB 1.184 40.148 39.000 -0.060 0.000 1.251 132 F HN -0.025 nan 8.300 nan 0.000 0.492 133 P HA 0.116 nan 4.420 nan 0.000 0.269 133 P C -0.956 176.336 177.300 -0.013 0.000 1.209 133 P CA -0.291 62.667 63.100 -0.237 0.000 0.776 133 P CB 0.397 31.809 31.700 -0.479 0.000 0.876 134 A N 2.522 125.340 122.820 -0.003 0.000 2.642 134 A HA 0.102 4.421 4.320 -0.000 0.000 0.228 134 A C -0.090 177.555 177.584 0.101 0.000 1.045 134 A CA 0.676 52.730 52.037 0.030 0.000 0.760 134 A CB -0.680 18.331 19.000 0.019 0.000 0.958 134 A HN 0.571 nan 8.150 nan 0.000 0.505 135 L N 2.728 123.996 121.223 0.075 0.000 2.529 135 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 135 L C -1.167 175.728 176.870 0.041 0.000 1.032 135 L CA -0.250 54.656 54.840 0.110 0.000 0.899 135 L CB 0.831 43.002 42.059 0.187 0.000 1.174 135 L HN 0.642 nan 8.230 nan 0.000 0.458 136 N N 5.752 124.474 118.700 0.036 0.000 2.609 136 N HA 0.352 5.092 4.740 -0.000 0.000 0.234 136 N C -0.487 175.040 175.510 0.028 0.000 1.001 136 N CA -0.437 52.619 53.050 0.011 0.000 0.926 136 N CB 1.701 40.198 38.487 0.017 0.000 1.130 136 N HN 0.562 nan 8.380 nan 0.000 0.510 137 L N 1.280 122.503 121.223 -0.000 0.000 2.628 137 L HA -0.091 4.248 4.340 -0.000 0.000 0.292 137 L C 1.136 178.125 176.870 0.199 0.000 1.250 137 L CA 0.595 55.463 54.840 0.047 0.000 0.892 137 L CB -0.005 42.099 42.059 0.075 0.000 1.138 137 L HN 0.329 nan 8.230 nan 0.000 0.502 138 S N 3.345 119.158 115.700 0.189 0.000 2.585 138 S HA 0.219 4.689 4.470 -0.000 0.000 0.273 138 S C -2.029 172.706 174.600 0.226 0.000 1.339 138 S CA -0.926 57.383 58.200 0.182 0.000 1.028 138 S CB 0.720 63.996 63.200 0.127 0.000 0.906 138 S HN 0.433 nan 8.310 nan 0.000 0.528 139 P HA 0.090 nan 4.420 nan 0.000 0.262 139 P C -1.031 176.169 177.300 -0.165 0.000 1.182 139 P CA 0.058 63.195 63.100 0.062 0.000 0.761 139 P CB 0.323 32.063 31.700 0.066 0.000 0.795 140 V N 4.000 123.598 119.914 -0.526 0.000 2.532 140 V HA 0.211 4.330 4.120 -0.000 0.000 0.295 140 V C 0.588 176.303 176.094 -0.633 0.000 1.041 140 V CA -0.624 61.267 62.300 -0.681 0.000 0.926 140 V CB 1.537 32.649 31.823 -1.185 0.000 0.992 140 V HN 0.542 nan 8.190 nan 0.000 0.457 141 N N 2.951 121.358 118.700 -0.488 0.000 2.437 141 N HA 0.226 4.966 4.740 -0.000 0.000 0.243 141 N C 0.271 175.549 175.510 -0.387 0.000 1.041 141 N CA -0.270 52.602 53.050 -0.297 0.000 0.940 141 N CB 0.404 38.798 38.487 -0.154 0.000 1.133 141 N HN 0.583 nan 8.380 nan 0.000 0.506 142 F N 1.789 121.708 119.950 -0.052 0.000 2.335 142 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 142 F C 1.883 177.714 175.800 0.051 0.000 1.091 142 F CA 0.250 58.231 58.000 -0.032 0.000 1.399 142 F CB 0.212 39.169 39.000 -0.072 0.000 1.067 142 F HN 0.469 nan 8.300 nan 0.000 0.520 143 D N 0.460 121.001 120.400 0.235 0.000 2.182 143 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 143 D C 2.292 178.758 176.300 0.277 0.000 0.986 143 D CA 1.201 55.396 54.000 0.324 0.000 0.847 143 D CB -0.460 40.504 40.800 0.272 0.000 0.942 143 D HN 0.237 nan 8.370 nan 0.000 0.467 144 A N 0.776 123.670 122.820 0.123 0.000 1.859 144 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 144 A C 2.382 180.023 177.584 0.094 0.000 1.198 144 A CA 1.167 53.239 52.037 0.058 0.000 0.629 144 A CB -0.944 18.034 19.000 -0.036 0.000 0.830 144 A HN 0.253 nan 8.150 nan 0.000 0.446 145 L N -1.818 119.467 121.223 0.104 0.000 2.081 145 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 145 L C 2.529 179.555 176.870 0.261 0.000 1.080 145 L CA 1.796 56.722 54.840 0.143 0.000 0.754 145 L CB -0.647 41.509 42.059 0.162 0.000 0.893 145 L HN 0.548 nan 8.230 nan 0.000 0.433 146 F N 0.547 120.584 119.950 0.146 0.000 2.065 146 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 146 F C 2.295 178.214 175.800 0.198 0.000 1.112 146 F CA 1.715 59.839 58.000 0.206 0.000 1.212 146 F CB -0.762 38.395 39.000 0.262 0.000 0.975 146 F HN -0.242 nan 8.300 nan 0.000 0.476 147 V N 1.042 120.964 119.914 0.012 0.000 2.252 147 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 147 V C 2.375 178.397 176.094 -0.120 0.000 1.056 147 V CA 2.513 64.703 62.300 -0.183 0.000 1.022 147 V CB -0.844 30.937 31.823 -0.070 0.000 0.641 147 V HN 0.405 nan 8.190 nan 0.000 0.445 148 E N -1.090 119.100 120.200 -0.016 0.000 2.118 148 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 148 E C 2.083 178.676 176.600 -0.013 0.000 0.992 148 E CA 1.761 58.151 56.400 -0.016 0.000 0.804 148 E CB -0.346 29.366 29.700 0.019 0.000 0.741 148 E HN 0.760 nan 8.360 nan 0.000 0.458 149 Y N 1.665 121.942 120.300 -0.039 0.000 2.070 149 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 149 Y C 2.148 178.000 175.900 -0.081 0.000 1.148 149 Y CA 1.653 59.743 58.100 -0.017 0.000 1.125 149 Y CB -0.260 38.247 38.460 0.078 0.000 0.975 149 Y HN -0.066 nan 8.280 nan 0.000 0.492 150 M N 0.666 120.008 119.600 -0.429 0.000 2.115 150 M HA -0.286 4.194 4.480 -0.000 0.000 0.258 150 M C 1.773 177.864 176.300 -0.348 0.000 1.071 150 M CA 1.856 56.868 55.300 -0.479 0.000 1.100 150 M CB -1.818 30.517 32.600 -0.443 0.000 1.292 150 M HN 0.323 nan 8.290 nan 0.000 0.415 151 N N 0.317 118.870 118.700 -0.245 0.000 2.396 151 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 151 N C 1.661 177.074 175.510 -0.161 0.000 1.015 151 N CA 1.108 54.056 53.050 -0.170 0.000 0.893 151 N CB -0.433 37.981 38.487 -0.121 0.000 0.956 151 N HN 0.454 nan 8.380 nan 0.000 0.445 152 R N -0.361 120.016 120.500 -0.206 0.000 2.265 152 R HA 0.152 4.492 4.340 -0.000 0.000 0.194 152 R C 1.553 177.744 176.300 -0.181 0.000 0.931 152 R CA -0.006 55.997 56.100 -0.163 0.000 1.032 152 R CB 0.252 30.476 30.300 -0.128 0.000 0.980 152 R HN 0.130 nan 8.270 nan 0.000 0.497 153 Q N 1.158 120.796 119.800 -0.269 0.000 1.998 153 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 153 Q C 1.902 177.826 176.000 -0.127 0.000 1.002 153 Q CA 1.807 57.476 55.803 -0.225 0.000 0.858 153 Q CB -0.571 28.007 28.738 -0.266 0.000 0.932 153 Q HN 0.403 nan 8.270 nan 0.000 0.416 154 Q N -0.219 119.512 119.800 -0.115 0.000 2.082 154 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 154 Q C 1.843 177.806 176.000 -0.061 0.000 1.002 154 Q CA 2.303 58.060 55.803 -0.078 0.000 0.868 154 Q CB -0.184 28.510 28.738 -0.074 0.000 0.931 154 Q HN 0.383 nan 8.270 nan 0.000 0.414 155 A N 0.154 122.936 122.820 -0.063 0.000 1.929 155 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 155 A C 1.795 179.356 177.584 -0.039 0.000 1.176 155 A CA 1.454 53.463 52.037 -0.046 0.000 0.628 155 A CB -0.437 18.537 19.000 -0.044 0.000 0.816 155 A HN 0.571 nan 8.150 nan 0.000 0.444 156 E N 0.096 120.267 120.200 -0.048 0.000 2.047 156 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 156 E C 1.672 178.259 176.600 -0.023 0.000 0.987 156 E CA 1.125 57.506 56.400 -0.032 0.000 0.799 156 E CB -0.152 29.528 29.700 -0.035 0.000 0.752 156 E HN 0.543 nan 8.360 nan 0.000 0.449 157 N N 0.783 119.464 118.700 -0.031 0.000 2.223 157 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 157 N C 1.624 177.125 175.510 -0.016 0.000 1.016 157 N CA 1.146 54.184 53.050 -0.020 0.000 0.863 157 N CB -0.323 38.149 38.487 -0.026 0.000 0.983 157 N HN 0.125 nan 8.380 nan 0.000 0.429 158 A N 1.372 124.179 122.820 -0.021 0.000 1.858 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 158 A C 2.194 179.771 177.584 -0.011 0.000 1.190 158 A CA 1.710 53.737 52.037 -0.017 0.000 0.617 158 A CB -0.704 18.284 19.000 -0.021 0.000 0.827 158 A HN 0.430 nan 8.150 nan 0.000 0.443 159 E N -0.297 119.897 120.200 -0.011 0.000 2.058 159 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 159 E C 2.076 178.675 176.600 -0.002 0.000 0.997 159 E CA 1.386 57.782 56.400 -0.006 0.000 0.801 159 E CB -0.260 29.436 29.700 -0.005 0.000 0.746 159 E HN 0.693 nan 8.360 nan 0.000 0.450 160 E N 0.861 121.061 120.200 -0.000 0.000 2.097 160 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 160 E C 2.054 178.657 176.600 0.004 0.000 1.000 160 E CA 1.450 57.853 56.400 0.005 0.000 0.804 160 E CB -0.071 29.634 29.700 0.008 0.000 0.740 160 E HN 0.134 nan 8.360 nan 0.000 0.454 161 K N 0.345 120.745 120.400 0.000 0.000 2.148 161 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 161 K C 2.045 178.645 176.600 0.000 0.000 1.050 161 K CA 1.282 57.569 56.287 0.000 0.000 0.942 161 K CB -0.082 32.416 32.500 -0.003 0.000 0.724 161 K HN 0.125 nan 8.250 nan 0.000 0.446 162 S N 0.015 115.714 115.700 -0.001 0.000 2.660 162 S HA -0.011 4.458 4.470 -0.000 0.000 0.228 162 S C 0.103 174.704 174.600 0.001 0.000 0.966 162 S CA 0.149 58.348 58.200 -0.001 0.000 0.940 162 S CB -0.238 62.961 63.200 -0.003 0.000 0.773 162 S HN 0.231 nan 8.310 nan 0.000 0.535 163 E N 0.000 120.202 120.200 0.003 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.403 56.400 0.004 0.000 0.976 163 E CB 0.000 29.704 29.700 0.006 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440