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 2mbr_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSLKPWNTFG IDHNAQHIVC AEDEQQLLNA WQYATAEGQP VLILGEGSNV DATA SEQUENCE LFLEDYRGTV IINRIKGIEI HDEPDAWYLH VGAGENWHRL VKYTLQEGMP DATA SEQUENCE GLENLALIPG CVGSSPIQNI GAYGVELQRV CAYVDSVELA TGKQVRLTAK DATA SEQUENCE ECRFGYRDSI FKHEYQDRFA IVAVGLRLPK EWQPVLTYGD LTRLDPTTVT DATA SEQUENCE PQQVFNAVCH MRTTKLPDPK VNGNAGSFFK NPVVSAETAK ALLSQFPTAP DATA SEQUENCE NYPQADGSVK LAAGWLIDQC QLKGMQIGGA AVHRQQALVL INEDNAKSED DATA SEQUENCE VVQLAHHVRQ KVGEKFNVWL EPEVRFIGAS GEVSAVETIS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.350 175.328 0.036 0.000 0.993 3 H CA 0.000 56.057 56.048 0.015 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 4 S N 1.339 117.129 115.700 0.150 0.000 2.528 4 S HA 0.209 4.695 4.470 0.026 0.000 0.277 4 S C 1.128 175.798 174.600 0.117 0.000 1.297 4 S CA -0.430 57.822 58.200 0.087 0.000 1.052 4 S CB 0.552 63.782 63.200 0.049 0.000 0.917 4 S HN 0.298 nan 8.310 nan 0.000 0.492 5 L N 4.761 126.000 121.223 0.027 0.000 2.567 5 L HA 0.199 4.554 4.340 0.026 0.000 0.225 5 L C 2.335 179.229 176.870 0.041 0.000 1.119 5 L CA 0.176 55.041 54.840 0.041 0.000 0.871 5 L CB -0.230 41.593 42.059 -0.394 0.000 1.036 5 L HN 0.709 nan 8.230 nan 0.000 0.459 6 K N 1.506 121.891 120.400 -0.026 0.000 2.089 6 K HA -0.175 4.161 4.320 0.026 0.000 0.210 6 K C -0.681 175.840 176.600 -0.132 0.000 1.048 6 K CA 1.674 57.929 56.287 -0.053 0.000 0.926 6 K CB -0.583 31.879 32.500 -0.065 0.000 0.714 6 K HN 0.203 nan 8.250 nan 0.000 0.448 7 P HA -0.079 nan 4.420 nan 0.000 0.249 7 P C -0.207 176.678 177.300 -0.691 0.000 1.229 7 P CA 0.662 63.416 63.100 -0.577 0.000 0.788 7 P CB -0.156 31.053 31.700 -0.819 0.000 1.072 8 W N 1.559 122.890 121.300 0.051 0.000 3.239 8 W HA 0.167 4.837 4.660 0.017 0.000 0.348 8 W C 0.127 176.734 176.519 0.146 0.000 1.183 8 W CA -0.617 56.777 57.345 0.082 0.000 1.819 8 W CB -0.141 29.358 29.460 0.065 0.000 1.091 8 W HN 0.080 nan 8.180 nan 0.000 0.629 9 N N -1.746 117.114 118.700 0.268 0.000 2.397 9 N HA 0.195 4.950 4.740 0.026 0.000 0.291 9 N C 0.544 176.149 175.510 0.159 0.000 1.065 9 N CA -0.356 52.855 53.050 0.267 0.000 0.884 9 N CB 1.565 40.293 38.487 0.401 0.000 1.551 9 N HN -0.114 nan 8.380 nan 0.000 0.487 10 T N -1.477 113.143 114.554 0.111 0.000 2.929 10 T HA -0.147 4.218 4.350 0.026 0.000 0.271 10 T C 0.936 175.654 174.700 0.030 0.000 1.085 10 T CA 0.778 62.897 62.100 0.033 0.000 1.125 10 T CB -0.538 68.316 68.868 -0.023 0.000 0.874 10 T HN 0.450 nan 8.240 nan 0.000 0.494 11 F N 2.372 122.331 119.950 0.016 0.000 2.365 11 F HA 0.279 4.822 4.527 0.026 0.000 0.300 11 F C 2.064 177.862 175.800 -0.002 0.000 1.090 11 F CA 0.325 58.331 58.000 0.010 0.000 1.408 11 F CB -0.621 38.392 39.000 0.023 0.000 1.060 11 F HN 0.453 nan 8.300 nan 0.000 0.534 12 G N 0.609 109.527 108.800 0.197 0.000 2.143 12 G HA2 -0.266 3.710 3.960 0.026 0.000 0.248 12 G HA3 -0.266 3.710 3.960 0.026 0.000 0.248 12 G C 0.266 175.211 174.900 0.075 0.000 0.991 12 G CA 0.057 45.215 45.100 0.096 0.000 0.689 12 G HN 0.127 nan 8.290 nan 0.000 0.522 13 I N 1.031 121.664 120.570 0.106 0.000 2.618 13 I HA 0.194 4.380 4.170 0.026 0.000 0.284 13 I C 0.253 176.319 176.117 -0.085 0.000 1.146 13 I CA -0.435 60.854 61.300 -0.019 0.000 1.425 13 I CB 1.085 39.084 38.000 -0.000 0.000 1.383 13 I HN 0.106 nan 8.210 nan 0.000 0.562 14 D N 6.718 126.990 120.400 -0.214 0.000 2.485 14 D HA 0.260 4.916 4.640 0.026 0.000 0.229 14 D C -0.307 175.827 176.300 -0.277 0.000 1.101 14 D CA -0.059 53.832 54.000 -0.182 0.000 0.906 14 D CB 0.184 40.916 40.800 -0.114 0.000 1.019 14 D HN 0.324 nan 8.370 nan 0.000 0.516 15 H N 1.246 120.288 119.070 -0.047 0.000 2.864 15 H HA 0.519 5.091 4.556 0.026 0.000 0.354 15 H C -0.143 175.124 175.328 -0.101 0.000 1.208 15 H CA -0.628 55.382 56.048 -0.062 0.000 1.191 15 H CB 1.411 31.135 29.762 -0.063 0.000 1.889 15 H HN 0.318 nan 8.280 nan 0.000 0.574 16 N N -0.784 117.958 118.700 0.071 0.000 2.402 16 N HA 0.669 5.424 4.740 0.026 0.000 0.294 16 N C -1.148 174.297 175.510 -0.109 0.000 1.203 16 N CA -0.698 52.341 53.050 -0.018 0.000 0.838 16 N CB 2.523 41.041 38.487 0.051 0.000 1.306 16 N HN 0.553 nan 8.380 nan 0.000 0.510 17 A N 0.260 122.957 122.820 -0.204 0.000 2.469 17 A HA 0.291 4.627 4.320 0.026 0.000 0.299 17 A C 0.394 177.692 177.584 -0.476 0.000 1.098 17 A CA -0.509 51.425 52.037 -0.171 0.000 0.737 17 A CB 1.627 20.597 19.000 -0.051 0.000 1.312 17 A HN 0.599 nan 8.150 nan 0.000 0.414 18 Q N 0.170 119.753 119.800 -0.361 0.000 2.084 18 Q HA -0.069 4.287 4.340 0.026 0.000 0.202 18 Q C -0.287 175.272 176.000 -0.736 0.000 0.978 18 Q CA 1.780 57.260 55.803 -0.540 0.000 0.844 18 Q CB -0.208 28.382 28.738 -0.246 0.000 0.898 18 Q HN 0.801 nan 8.270 nan 0.000 0.426 19 H N -2.346 116.655 119.070 -0.115 0.000 3.012 19 H HA 0.556 5.127 4.556 0.024 0.000 0.367 19 H C -0.971 174.337 175.328 -0.034 0.000 1.211 19 H CA -0.545 55.486 56.048 -0.028 0.000 1.139 19 H CB 1.718 31.495 29.762 0.024 0.000 1.838 19 H HN -0.110 nan 8.280 nan 0.000 0.550 20 I N 2.366 122.986 120.570 0.084 0.000 2.534 20 I HA 0.446 4.632 4.170 0.026 0.000 0.288 20 I C -0.943 175.132 176.117 -0.070 0.000 1.077 20 I CA -1.117 60.145 61.300 -0.063 0.000 1.051 20 I CB 1.938 39.855 38.000 -0.140 0.000 1.234 20 I HN 0.356 nan 8.210 nan 0.000 0.425 21 V N 2.109 121.954 119.914 -0.116 0.000 2.709 21 V HA 0.549 4.685 4.120 0.026 0.000 0.308 21 V C -0.431 175.571 176.094 -0.154 0.000 1.062 21 V CA -0.690 61.557 62.300 -0.088 0.000 0.901 21 V CB 1.343 33.157 31.823 -0.015 0.000 1.003 21 V HN 0.809 nan 8.190 nan 0.000 0.425 22 C N 4.441 123.658 119.300 -0.139 0.000 2.347 22 C HA 0.810 5.286 4.460 0.026 0.000 0.353 22 C C 1.019 175.976 174.990 -0.055 0.000 1.273 22 C CA 0.130 59.070 59.018 -0.131 0.000 1.861 22 C CB 0.174 27.857 27.740 -0.095 0.000 2.420 22 C HN 1.200 nan 8.230 nan 0.000 0.542 23 A N 3.280 126.076 122.820 -0.040 0.000 2.341 23 A HA 0.386 4.722 4.320 0.026 0.000 0.326 23 A C 0.793 178.376 177.584 -0.002 0.000 1.402 23 A CA -0.288 51.744 52.037 -0.008 0.000 0.957 23 A CB 0.083 19.087 19.000 0.007 0.000 1.151 23 A HN 0.938 nan 8.150 nan 0.000 0.533 24 E N 1.150 121.352 120.200 0.003 0.000 2.347 24 E HA -0.040 4.325 4.350 0.026 0.000 0.196 24 E C -0.125 176.483 176.600 0.013 0.000 1.008 24 E CA 1.141 57.546 56.400 0.009 0.000 0.852 24 E CB 0.141 29.848 29.700 0.010 0.000 0.783 24 E HN 0.942 nan 8.360 nan 0.000 0.505 25 D N -1.961 118.448 120.400 0.015 0.000 2.626 25 D HA 0.024 4.680 4.640 0.026 0.000 0.278 25 D C 0.334 176.648 176.300 0.024 0.000 1.211 25 D CA -0.753 53.260 54.000 0.021 0.000 0.903 25 D CB 0.399 41.212 40.800 0.021 0.000 1.408 25 D HN -0.182 nan 8.370 nan 0.000 0.454 26 E N -0.663 119.554 120.200 0.029 0.000 2.077 26 E HA -0.273 4.093 4.350 0.026 0.000 0.193 26 E C 1.611 178.227 176.600 0.028 0.000 0.989 26 E CA 1.071 57.489 56.400 0.030 0.000 0.800 26 E CB 0.132 29.854 29.700 0.037 0.000 0.746 26 E HN 0.552 nan 8.360 nan 0.000 0.452 27 Q N 0.141 119.956 119.800 0.026 0.000 2.096 27 Q HA -0.248 4.108 4.340 0.026 0.000 0.204 27 Q C 2.179 178.197 176.000 0.031 0.000 0.982 27 Q CA 1.730 57.549 55.803 0.026 0.000 0.850 27 Q CB 0.061 28.811 28.738 0.020 0.000 0.901 27 Q HN 0.394 nan 8.270 nan 0.000 0.422 28 Q N 0.144 119.959 119.800 0.026 0.000 2.084 28 Q HA -0.150 4.206 4.340 0.026 0.000 0.202 28 Q C 2.255 178.282 176.000 0.045 0.000 0.978 28 Q CA 1.260 57.079 55.803 0.025 0.000 0.844 28 Q CB -0.108 28.638 28.738 0.014 0.000 0.898 28 Q HN 0.433 nan 8.270 nan 0.000 0.426 29 L N 0.291 121.542 121.223 0.047 0.000 2.017 29 L HA -0.207 4.148 4.340 0.026 0.000 0.208 29 L C 2.200 179.139 176.870 0.115 0.000 1.073 29 L CA 0.791 55.673 54.840 0.069 0.000 0.745 29 L CB -0.140 41.947 42.059 0.047 0.000 0.894 29 L HN 0.233 nan 8.230 nan 0.000 0.432 30 L N 0.317 121.590 121.223 0.084 0.000 2.017 30 L HA -0.232 4.124 4.340 0.026 0.000 0.208 30 L C 2.277 179.260 176.870 0.188 0.000 1.073 30 L CA 1.716 56.619 54.840 0.106 0.000 0.745 30 L CB -0.920 41.163 42.059 0.041 0.000 0.894 30 L HN 0.324 nan 8.230 nan 0.000 0.432 31 N N -0.075 118.699 118.700 0.124 0.000 2.069 31 N HA -0.172 4.584 4.740 0.026 0.000 0.191 31 N C 1.841 177.441 175.510 0.149 0.000 1.031 31 N CA 1.673 54.791 53.050 0.113 0.000 0.852 31 N CB -0.658 37.856 38.487 0.046 0.000 1.018 31 N HN 0.463 nan 8.380 nan 0.000 0.423 32 A N 0.116 123.017 122.820 0.134 0.000 1.892 32 A HA -0.195 4.141 4.320 0.026 0.000 0.218 32 A C 2.232 179.925 177.584 0.182 0.000 1.188 32 A CA 1.664 53.783 52.037 0.137 0.000 0.631 32 A CB -1.341 17.720 19.000 0.102 0.000 0.822 32 A HN 0.574 nan 8.150 nan 0.000 0.447 33 W N 0.532 121.855 121.300 0.038 0.000 2.358 33 W HA -0.214 4.461 4.660 0.023 0.000 0.303 33 W C 2.401 178.936 176.519 0.026 0.000 1.208 33 W CA 2.072 59.434 57.345 0.029 0.000 1.274 33 W CB -0.186 29.284 29.460 0.015 0.000 1.138 33 W HN 0.472 nan 8.180 nan 0.000 0.515 34 Q N -1.163 118.840 119.800 0.339 0.000 2.050 34 Q HA -0.293 4.063 4.340 0.026 0.000 0.202 34 Q C 2.098 178.090 176.000 -0.012 0.000 0.980 34 Q CA 2.053 57.959 55.803 0.171 0.000 0.840 34 Q CB -0.915 27.974 28.738 0.253 0.000 0.898 34 Q HN 0.399 nan 8.270 nan 0.000 0.424 35 Y N 0.979 121.231 120.300 -0.079 0.000 2.097 35 Y HA -0.270 4.295 4.550 0.025 0.000 0.282 35 Y C 2.241 178.031 175.900 -0.184 0.000 1.152 35 Y CA 1.390 59.421 58.100 -0.115 0.000 1.136 35 Y CB -0.714 37.687 38.460 -0.099 0.000 0.975 35 Y HN 0.098 nan 8.280 nan 0.000 0.498 36 A N -0.466 122.197 122.820 -0.262 0.000 1.883 36 A HA -0.254 4.081 4.320 0.026 0.000 0.217 36 A C 2.312 179.640 177.584 -0.426 0.000 1.186 36 A CA 3.029 54.846 52.037 -0.367 0.000 0.624 36 A CB -1.609 17.250 19.000 -0.237 0.000 0.822 36 A HN 0.614 nan 8.150 nan 0.000 0.444 37 T N -2.058 112.155 114.554 -0.568 0.000 2.867 37 T HA 0.113 4.479 4.350 0.026 0.000 0.268 37 T C 1.876 176.347 174.700 -0.381 0.000 1.057 37 T CA 1.497 63.248 62.100 -0.580 0.000 1.136 37 T CB -0.509 67.755 68.868 -1.006 0.000 0.874 37 T HN 0.587 nan 8.240 nan 0.000 0.466 38 A N 2.213 124.832 122.820 -0.335 0.000 1.969 38 A HA -0.038 4.298 4.320 0.026 0.000 0.218 38 A C 2.066 179.503 177.584 -0.244 0.000 1.169 38 A CA 1.039 52.939 52.037 -0.229 0.000 0.635 38 A CB -0.303 18.600 19.000 -0.163 0.000 0.810 38 A HN 0.489 nan 8.150 nan 0.000 0.445 39 E N -0.379 119.620 120.200 -0.336 0.000 2.365 39 E HA 0.235 4.601 4.350 0.026 0.000 0.188 39 E C 1.130 177.598 176.600 -0.220 0.000 1.102 39 E CA 0.439 56.660 56.400 -0.298 0.000 0.927 39 E CB -1.060 28.394 29.700 -0.408 0.000 1.073 39 E HN 0.737 nan 8.360 nan 0.000 0.467 40 G N 1.346 110.020 108.800 -0.210 0.000 2.180 40 G HA2 -0.360 3.616 3.960 0.026 0.000 0.263 40 G HA3 -0.360 3.616 3.960 0.026 0.000 0.263 40 G C 0.201 174.995 174.900 -0.177 0.000 0.989 40 G CA 0.509 45.506 45.100 -0.171 0.000 0.692 40 G HN 0.384 nan 8.290 nan 0.000 0.526 41 Q N 0.597 120.269 119.800 -0.213 0.000 2.230 41 Q HA 0.457 4.813 4.340 0.026 0.000 0.248 41 Q C -2.029 173.846 176.000 -0.208 0.000 0.915 41 Q CA -1.736 53.946 55.803 -0.202 0.000 0.900 41 Q CB 1.804 30.430 28.738 -0.186 0.000 1.229 41 Q HN 0.295 nan 8.270 nan 0.000 0.439 42 P HA 0.199 nan 4.420 nan 0.000 0.278 42 P C -1.018 176.301 177.300 0.030 0.000 1.258 42 P CA -0.299 62.744 63.100 -0.095 0.000 0.811 42 P CB 1.075 32.705 31.700 -0.117 0.000 1.063 43 V N 2.047 122.056 119.914 0.159 0.000 2.709 43 V HA 0.412 4.548 4.120 0.026 0.000 0.308 43 V C -0.216 176.062 176.094 0.308 0.000 1.062 43 V CA -0.689 61.755 62.300 0.239 0.000 0.901 43 V CB 1.789 33.700 31.823 0.146 0.000 1.003 43 V HN 0.426 nan 8.190 nan 0.000 0.425 44 L N 5.551 126.908 121.223 0.224 0.000 2.385 44 L HA 0.676 5.031 4.340 0.026 0.000 0.273 44 L C -0.886 176.025 176.870 0.068 0.000 0.990 44 L CA -0.146 54.739 54.840 0.076 0.000 0.821 44 L CB 1.600 43.538 42.059 -0.202 0.000 1.279 44 L HN 0.455 nan 8.230 nan 0.000 0.412 45 I N 5.948 126.562 120.570 0.073 0.000 2.392 45 I HA 0.420 4.606 4.170 0.026 0.000 0.295 45 I C -0.344 175.788 176.117 0.026 0.000 0.985 45 I CA -0.427 60.905 61.300 0.054 0.000 1.221 45 I CB 1.304 39.342 38.000 0.064 0.000 1.366 45 I HN 0.553 nan 8.210 nan 0.000 0.467 46 L N 3.836 125.069 121.223 0.017 0.000 2.354 46 L HA 0.611 4.966 4.340 0.026 0.000 0.264 46 L C 0.921 177.811 176.870 0.034 0.000 1.008 46 L CA -0.448 54.412 54.840 0.033 0.000 0.819 46 L CB 2.325 44.431 42.059 0.077 0.000 1.339 46 L HN 0.731 nan 8.230 nan 0.000 0.420 47 G N 0.003 108.831 108.800 0.046 0.000 2.548 47 G HA2 0.067 4.042 3.960 0.026 0.000 0.221 47 G HA3 0.067 4.042 3.960 0.026 0.000 0.221 47 G C 0.621 175.583 174.900 0.104 0.000 1.796 47 G CA 0.164 45.297 45.100 0.055 0.000 0.889 47 G HN 0.672 nan 8.290 nan 0.000 0.599 48 E N 0.109 120.372 120.200 0.105 0.000 2.538 48 E HA 0.289 4.655 4.350 0.026 0.000 0.207 48 E C 1.139 177.830 176.600 0.150 0.000 1.002 48 E CA 0.112 56.598 56.400 0.143 0.000 0.952 48 E CB 0.690 30.456 29.700 0.109 0.000 1.031 48 E HN 0.523 nan 8.360 nan 0.000 0.476 49 G N 2.463 111.341 108.800 0.130 0.000 2.321 49 G HA2 -0.348 3.627 3.960 0.026 0.000 0.287 49 G HA3 -0.348 3.627 3.960 0.026 0.000 0.287 49 G C 0.819 175.770 174.900 0.085 0.000 1.018 49 G CA 0.840 46.016 45.100 0.127 0.000 0.855 49 G HN 0.399 nan 8.290 nan 0.000 0.507 50 S N -1.560 114.166 115.700 0.043 0.000 2.605 50 S HA 0.195 4.680 4.470 0.026 0.000 0.217 50 S C 1.009 175.601 174.600 -0.013 0.000 0.958 50 S CA 0.497 58.705 58.200 0.013 0.000 0.919 50 S CB 0.213 63.411 63.200 -0.003 0.000 0.780 50 S HN 0.605 nan 8.310 nan 0.000 0.507 51 N N 0.925 119.612 118.700 -0.022 0.000 2.307 51 N HA 0.135 4.890 4.740 0.026 0.000 0.248 51 N C -0.477 174.988 175.510 -0.075 0.000 1.322 51 N CA 0.055 53.071 53.050 -0.056 0.000 0.861 51 N CB 1.580 40.019 38.487 -0.080 0.000 1.303 51 N HN 0.353 nan 8.380 nan 0.000 0.498 52 V N -0.912 118.956 119.914 -0.076 0.000 2.823 52 V HA 0.702 4.837 4.120 0.026 0.000 0.312 52 V C -0.909 175.059 176.094 -0.209 0.000 1.072 52 V CA -1.001 61.177 62.300 -0.204 0.000 0.937 52 V CB 2.104 33.682 31.823 -0.409 0.000 1.013 52 V HN -0.007 nan 8.190 nan 0.000 0.430 53 L N 3.965 124.992 121.223 -0.327 0.000 2.342 53 L HA 0.684 5.039 4.340 0.026 0.000 0.276 53 L C -1.026 175.625 176.870 -0.365 0.000 0.997 53 L CA -0.319 54.288 54.840 -0.388 0.000 0.838 53 L CB 1.042 42.698 42.059 -0.672 0.000 1.224 53 L HN 0.650 nan 8.230 nan 0.000 0.416 54 F N 5.327 125.235 119.950 -0.071 0.000 2.472 54 F HA 0.228 4.768 4.527 0.021 0.000 0.364 54 F C 1.218 177.060 175.800 0.071 0.000 1.090 54 F CA -0.025 57.998 58.000 0.038 0.000 1.188 54 F CB 0.800 39.889 39.000 0.147 0.000 1.105 54 F HN 0.459 nan 8.300 nan 0.000 0.536 55 L N 2.393 123.712 121.223 0.160 0.000 2.446 55 L HA 0.128 4.484 4.340 0.026 0.000 0.219 55 L C 0.456 177.286 176.870 -0.067 0.000 1.116 55 L CA 0.467 55.343 54.840 0.061 0.000 0.844 55 L CB -0.389 41.693 42.059 0.038 0.000 0.970 55 L HN 0.706 nan 8.230 nan 0.000 0.457 56 E N -2.423 117.581 120.200 -0.325 0.000 2.368 56 E HA 0.135 4.501 4.350 0.026 0.000 0.267 56 E C -1.581 174.671 176.600 -0.581 0.000 1.216 56 E CA -0.974 54.903 56.400 -0.871 0.000 0.891 56 E CB 0.294 29.810 29.700 -0.307 0.000 1.524 56 E HN -0.263 nan 8.360 nan 0.000 0.445 57 D N 0.679 120.841 120.400 -0.396 0.000 2.455 57 D HA 0.067 4.723 4.640 0.026 0.000 0.241 57 D C -1.096 175.197 176.300 -0.012 0.000 1.138 57 D CA 0.485 54.413 54.000 -0.121 0.000 0.877 57 D CB 0.076 40.835 40.800 -0.067 0.000 1.187 57 D HN 0.267 nan 8.370 nan 0.000 0.451 58 Y N 2.151 122.387 120.300 -0.105 0.000 2.365 58 Y HA 0.110 4.677 4.550 0.029 0.000 0.340 58 Y C 1.477 177.334 175.900 -0.071 0.000 1.016 58 Y CA -0.793 57.280 58.100 -0.045 0.000 1.196 58 Y CB 0.767 39.217 38.460 -0.017 0.000 1.167 58 Y HN 0.338 nan 8.280 nan 0.000 0.509 59 R N 2.918 123.135 120.500 -0.472 0.000 2.325 59 R HA 0.325 4.680 4.340 0.026 0.000 0.214 59 R C 0.326 176.378 176.300 -0.413 0.000 0.961 59 R CA 0.591 56.475 56.100 -0.361 0.000 1.086 59 R CB -0.103 30.044 30.300 -0.256 0.000 1.037 59 R HN 0.743 nan 8.270 nan 0.000 0.493 60 G N -0.479 107.940 108.800 -0.636 0.000 3.247 60 G HA2 0.346 4.321 3.960 0.026 0.000 0.226 60 G HA3 0.346 4.321 3.960 0.026 0.000 0.226 60 G C -1.274 173.655 174.900 0.048 0.000 1.220 60 G CA -0.605 44.305 45.100 -0.317 0.000 0.875 60 G HN 0.068 nan 8.290 nan 0.000 0.606 61 T N 0.347 115.012 114.554 0.184 0.000 2.829 61 T HA 0.541 4.907 4.350 0.026 0.000 0.282 61 T C -0.602 174.261 174.700 0.272 0.000 0.990 61 T CA -0.153 62.082 62.100 0.224 0.000 1.028 61 T CB 1.704 70.638 68.868 0.111 0.000 0.951 61 T HN 0.302 nan 8.240 nan 0.000 0.460 62 V N 4.898 124.899 119.914 0.144 0.000 2.357 62 V HA 0.436 4.572 4.120 0.026 0.000 0.284 62 V C -0.121 175.951 176.094 -0.035 0.000 1.018 62 V CA -0.749 61.568 62.300 0.028 0.000 0.841 62 V CB 1.048 32.838 31.823 -0.054 0.000 0.991 62 V HN 0.783 nan 8.190 nan 0.000 0.437 63 I N 5.886 126.451 120.570 -0.009 0.000 2.312 63 I HA 0.368 4.554 4.170 0.026 0.000 0.290 63 I C -0.455 175.611 176.117 -0.085 0.000 1.008 63 I CA -0.566 60.713 61.300 -0.036 0.000 1.226 63 I CB 1.423 39.449 38.000 0.044 0.000 1.371 63 I HN 0.338 nan 8.210 nan 0.000 0.468 64 I N 5.955 126.412 120.570 -0.189 0.000 2.322 64 I HA 0.091 4.277 4.170 0.026 0.000 0.292 64 I C 0.455 176.516 176.117 -0.093 0.000 1.060 64 I CA -0.192 60.986 61.300 -0.204 0.000 1.309 64 I CB 0.011 37.730 38.000 -0.470 0.000 1.415 64 I HN 0.544 nan 8.210 nan 0.000 0.492 65 N N 7.509 126.190 118.700 -0.032 0.000 2.399 65 N HA 0.072 4.827 4.740 0.026 0.000 0.259 65 N C 0.203 175.716 175.510 0.006 0.000 1.160 65 N CA 0.051 53.097 53.050 -0.006 0.000 0.946 65 N CB 0.581 39.072 38.487 0.007 0.000 1.156 65 N HN 0.309 nan 8.380 nan 0.000 0.489 66 R N 4.045 124.547 120.500 0.004 0.000 2.748 66 R HA 0.292 4.648 4.340 0.026 0.000 0.395 66 R C -0.182 176.126 176.300 0.013 0.000 1.128 66 R CA -0.395 55.715 56.100 0.017 0.000 1.042 66 R CB 0.017 30.329 30.300 0.020 0.000 1.392 66 R HN 0.571 nan 8.270 nan 0.000 0.582 67 I N 2.182 122.759 120.570 0.011 0.000 2.406 67 I HA 0.024 4.209 4.170 0.026 0.000 0.293 67 I C 0.410 176.529 176.117 0.003 0.000 1.101 67 I CA 0.651 61.958 61.300 0.010 0.000 1.334 67 I CB 0.236 38.244 38.000 0.013 0.000 1.421 67 I HN -0.206 nan 8.210 nan 0.000 0.513 68 K N 4.367 124.768 120.400 0.001 0.000 2.238 68 K HA 0.890 5.226 4.320 0.026 0.000 0.239 68 K C -0.103 176.488 176.600 -0.014 0.000 0.987 68 K CA -0.816 55.464 56.287 -0.012 0.000 0.857 68 K CB 2.171 34.661 32.500 -0.016 0.000 1.154 68 K HN 0.735 nan 8.250 nan 0.000 0.439 69 G N 0.771 109.550 108.800 -0.035 0.000 2.326 69 G HA2 0.165 4.141 3.960 0.026 0.000 0.478 69 G HA3 0.165 4.141 3.960 0.026 0.000 0.478 69 G C -1.977 172.901 174.900 -0.036 0.000 1.551 69 G CA -0.962 44.121 45.100 -0.028 0.000 0.946 69 G HN 0.574 nan 8.290 nan 0.000 0.671 70 I N 0.034 120.582 120.570 -0.037 0.000 2.619 70 I HA 0.762 4.948 4.170 0.026 0.000 0.292 70 I C -0.906 175.250 176.117 0.065 0.000 1.100 70 I CA -0.882 60.411 61.300 -0.011 0.000 1.043 70 I CB 2.013 39.946 38.000 -0.113 0.000 1.239 70 I HN 0.644 nan 8.210 nan 0.000 0.420 71 E N 7.289 127.579 120.200 0.150 0.000 2.248 71 E HA 0.551 4.916 4.350 0.026 0.000 0.267 71 E C -1.348 175.390 176.600 0.229 0.000 0.877 71 E CA -0.680 55.830 56.400 0.182 0.000 0.759 71 E CB 3.057 32.883 29.700 0.210 0.000 1.182 71 E HN 0.463 nan 8.360 nan 0.000 0.418 72 I N 2.363 123.068 120.570 0.224 0.000 2.389 72 I HA 0.253 4.439 4.170 0.026 0.000 0.288 72 I C -0.730 175.598 176.117 0.352 0.000 0.999 72 I CA -0.816 60.653 61.300 0.280 0.000 1.129 72 I CB 1.107 39.228 38.000 0.201 0.000 1.288 72 I HN 0.496 nan 8.210 nan 0.000 0.444 73 H N 4.733 123.982 119.070 0.300 0.000 2.481 73 H HA 0.376 4.947 4.556 0.025 0.000 0.333 73 H C -1.241 174.279 175.328 0.321 0.000 1.066 73 H CA -0.803 55.395 56.048 0.250 0.000 1.209 73 H CB 1.480 31.356 29.762 0.190 0.000 1.445 73 H HN 0.614 nan 8.280 nan 0.000 0.488 74 D N 3.405 123.768 120.400 -0.061 0.000 2.198 74 D HA 0.235 4.891 4.640 0.026 0.000 0.245 74 D C -0.689 175.364 176.300 -0.412 0.000 1.079 74 D CA -0.419 53.495 54.000 -0.145 0.000 0.854 74 D CB 0.852 41.663 40.800 0.017 0.000 1.148 74 D HN 0.396 nan 8.370 nan 0.000 0.456 75 E N 3.376 123.385 120.200 -0.318 0.000 2.312 75 E HA 0.229 4.594 4.350 0.026 0.000 0.267 75 E C -1.705 174.753 176.600 -0.236 0.000 0.894 75 E CA -1.994 54.270 56.400 -0.226 0.000 0.773 75 E CB 1.797 31.472 29.700 -0.042 0.000 1.241 75 E HN 0.348 nan 8.360 nan 0.000 0.432 76 P HA -0.202 nan 4.420 nan 0.000 0.217 76 P C 0.531 177.727 177.300 -0.173 0.000 1.148 76 P CA 1.581 64.589 63.100 -0.153 0.000 0.828 76 P CB 0.365 32.014 31.700 -0.086 0.000 0.783 77 D N -1.195 119.123 120.400 -0.136 0.000 2.366 77 D HA 0.252 4.907 4.640 0.026 0.000 0.205 77 D C 0.804 176.995 176.300 -0.182 0.000 1.022 77 D CA 0.176 54.106 54.000 -0.117 0.000 0.868 77 D CB 0.577 41.355 40.800 -0.037 0.000 0.953 77 D HN 0.134 nan 8.370 nan 0.000 0.514 78 A N -0.330 122.330 122.820 -0.267 0.000 2.566 78 A HA 0.485 4.821 4.320 0.026 0.000 0.290 78 A C -2.224 175.088 177.584 -0.455 0.000 1.071 78 A CA -1.082 50.736 52.037 -0.364 0.000 0.658 78 A CB 0.311 19.164 19.000 -0.245 0.000 1.285 78 A HN 0.132 nan 8.150 nan 0.000 0.427 79 W N -0.042 121.220 121.300 -0.064 0.000 2.390 79 W HA 0.640 5.318 4.660 0.030 0.000 0.312 79 W C -1.012 175.464 176.519 -0.072 0.000 1.123 79 W CA 0.060 57.401 57.345 -0.006 0.000 1.202 79 W CB 0.991 30.441 29.460 -0.017 0.000 1.251 79 W HN 0.550 nan 8.180 nan 0.000 0.511 80 Y N 3.668 124.140 120.300 0.287 0.000 2.328 80 Y HA 0.490 5.056 4.550 0.026 0.000 0.337 80 Y C 0.038 176.113 175.900 0.291 0.000 0.966 80 Y CA -0.842 57.417 58.100 0.266 0.000 1.136 80 Y CB 0.871 39.508 38.460 0.295 0.000 1.170 80 Y HN 0.069 nan 8.280 nan 0.000 0.470 81 L N 4.074 125.491 121.223 0.323 0.000 2.307 81 L HA 0.411 4.766 4.340 0.026 0.000 0.284 81 L C -0.762 176.272 176.870 0.273 0.000 1.023 81 L CA -0.893 54.103 54.840 0.261 0.000 0.810 81 L CB 1.248 43.396 42.059 0.148 0.000 1.231 81 L HN 0.598 nan 8.230 nan 0.000 0.423 82 H N 2.840 122.025 119.070 0.191 0.000 2.673 82 H HA 0.508 5.081 4.556 0.028 0.000 0.293 82 H C -1.238 174.161 175.328 0.118 0.000 1.065 82 H CA -0.446 55.715 56.048 0.189 0.000 1.236 82 H CB 0.918 30.821 29.762 0.236 0.000 1.389 82 H HN 0.273 nan 8.280 nan 0.000 0.481 83 V N 4.581 124.404 119.914 -0.150 0.000 2.394 83 V HA 0.414 4.549 4.120 0.026 0.000 0.282 83 V C 1.183 177.174 176.094 -0.173 0.000 1.031 83 V CA -0.506 61.724 62.300 -0.116 0.000 0.881 83 V CB 1.593 33.395 31.823 -0.036 0.000 0.982 83 V HN 0.987 nan 8.190 nan 0.000 0.451 84 G N 2.862 111.596 108.800 -0.111 0.000 2.432 84 G HA2 0.339 4.315 3.960 0.026 0.000 0.239 84 G HA3 0.339 4.315 3.960 0.026 0.000 0.239 84 G C 1.103 175.977 174.900 -0.043 0.000 1.291 84 G CA 0.230 45.285 45.100 -0.076 0.000 0.863 84 G HN 1.135 nan 8.290 nan 0.000 0.560 85 A N 2.024 124.825 122.820 -0.033 0.000 2.032 85 A HA 0.001 4.337 4.320 0.026 0.000 0.221 85 A C 2.460 180.049 177.584 0.009 0.000 1.165 85 A CA 2.138 54.166 52.037 -0.014 0.000 0.645 85 A CB -0.415 18.576 19.000 -0.015 0.000 0.807 85 A HN 1.099 nan 8.150 nan 0.000 0.453 86 G N -0.843 107.963 108.800 0.010 0.000 2.920 86 G HA2 0.139 4.115 3.960 0.026 0.000 0.208 86 G HA3 0.139 4.115 3.960 0.026 0.000 0.208 86 G C 0.363 175.280 174.900 0.030 0.000 1.159 86 G CA -0.234 44.880 45.100 0.023 0.000 0.784 86 G HN 0.417 nan 8.290 nan 0.000 0.535 87 E N 1.136 121.348 120.200 0.020 0.000 2.392 87 E HA -0.010 4.356 4.350 0.026 0.000 0.264 87 E C -0.032 176.602 176.600 0.057 0.000 1.024 87 E CA -0.274 56.132 56.400 0.010 0.000 0.903 87 E CB 0.850 30.536 29.700 -0.023 0.000 0.963 87 E HN 0.293 nan 8.360 nan 0.000 0.432 88 N N 3.284 122.013 118.700 0.049 0.000 2.470 88 N HA -0.064 4.692 4.740 0.026 0.000 0.268 88 N C 1.055 176.638 175.510 0.121 0.000 1.136 88 N CA -0.158 52.953 53.050 0.102 0.000 0.961 88 N CB 0.482 39.019 38.487 0.084 0.000 1.067 88 N HN 0.617 nan 8.380 nan 0.000 0.468 89 W N 5.460 126.784 121.300 0.040 0.000 2.332 89 W HA -0.241 4.431 4.660 0.019 0.000 0.321 89 W C 1.802 178.375 176.519 0.091 0.000 1.219 89 W CA 1.566 58.940 57.345 0.048 0.000 1.277 89 W CB -0.671 28.812 29.460 0.039 0.000 1.161 89 W HN 0.783 nan 8.180 nan 0.000 0.476 90 H N 0.590 119.683 119.070 0.039 0.000 2.352 90 H HA -0.166 4.399 4.556 0.015 0.000 0.299 90 H C 2.434 177.716 175.328 -0.077 0.000 1.097 90 H CA 2.107 58.139 56.048 -0.027 0.000 1.311 90 H CB -0.064 29.750 29.762 0.087 0.000 1.377 90 H HN 0.153 nan 8.280 nan 0.000 0.504 91 R N -0.088 120.351 120.500 -0.101 0.000 2.096 91 R HA -0.128 4.228 4.340 0.026 0.000 0.235 91 R C 2.575 178.757 176.300 -0.196 0.000 1.127 91 R CA 1.136 57.147 56.100 -0.149 0.000 0.968 91 R CB -0.188 30.080 30.300 -0.053 0.000 0.861 91 R HN 0.247 nan 8.270 nan 0.000 0.440 92 L N 0.592 121.664 121.223 -0.252 0.000 2.017 92 L HA -0.149 4.207 4.340 0.026 0.000 0.208 92 L C 2.016 178.690 176.870 -0.327 0.000 1.073 92 L CA 1.580 56.254 54.840 -0.276 0.000 0.745 92 L CB -0.361 41.465 42.059 -0.389 0.000 0.894 92 L HN -0.107 nan 8.230 nan 0.000 0.432 93 V N -0.024 119.575 119.914 -0.525 0.000 2.255 93 V HA -0.349 3.786 4.120 0.026 0.000 0.247 93 V C 2.622 178.561 176.094 -0.259 0.000 1.051 93 V CA 2.349 64.413 62.300 -0.394 0.000 1.018 93 V CB -0.752 30.887 31.823 -0.306 0.000 0.641 93 V HN 0.471 nan 8.190 nan 0.000 0.445 94 K N -1.128 119.091 120.400 -0.302 0.000 2.097 94 K HA -0.224 4.112 4.320 0.026 0.000 0.206 94 K C 2.177 178.624 176.600 -0.255 0.000 1.049 94 K CA 1.966 58.055 56.287 -0.329 0.000 0.933 94 K CB -0.394 31.902 32.500 -0.339 0.000 0.717 94 K HN 0.567 nan 8.250 nan 0.000 0.442 95 Y N 2.136 122.262 120.300 -0.290 0.000 2.114 95 Y HA -0.291 4.276 4.550 0.029 0.000 0.284 95 Y C 2.584 178.330 175.900 -0.257 0.000 1.143 95 Y CA 2.221 60.174 58.100 -0.244 0.000 1.135 95 Y CB -0.826 37.508 38.460 -0.211 0.000 0.980 95 Y HN 0.193 nan 8.280 nan 0.000 0.499 96 T N -1.289 113.092 114.554 -0.287 0.000 2.684 96 T HA -0.220 4.146 4.350 0.026 0.000 0.267 96 T C 1.829 176.277 174.700 -0.420 0.000 1.036 96 T CA 1.662 63.540 62.100 -0.370 0.000 1.148 96 T CB -0.906 67.826 68.868 -0.226 0.000 0.863 96 T HN 0.224 nan 8.240 nan 0.000 0.436 97 L N 1.757 122.760 121.223 -0.366 0.000 2.046 97 L HA -0.014 4.342 4.340 0.026 0.000 0.208 97 L C 3.001 179.628 176.870 -0.405 0.000 1.077 97 L CA 1.712 56.323 54.840 -0.382 0.000 0.747 97 L CB -1.442 40.378 42.059 -0.399 0.000 0.896 97 L HN 0.480 nan 8.230 nan 0.000 0.432 98 Q N -0.371 119.178 119.800 -0.417 0.000 2.096 98 Q HA -0.219 4.136 4.340 0.026 0.000 0.204 98 Q C 1.293 177.045 176.000 -0.414 0.000 0.982 98 Q CA 1.527 57.102 55.803 -0.381 0.000 0.850 98 Q CB 0.052 28.585 28.738 -0.342 0.000 0.901 98 Q HN 0.430 nan 8.270 nan 0.000 0.422 99 E N -0.525 119.340 120.200 -0.559 0.000 2.494 99 E HA 0.055 4.421 4.350 0.026 0.000 0.193 99 E C 0.629 176.938 176.600 -0.485 0.000 1.074 99 E CA 0.709 56.773 56.400 -0.560 0.000 0.867 99 E CB 0.211 29.446 29.700 -0.775 0.000 0.924 99 E HN 0.585 nan 8.360 nan 0.000 0.502 100 G N 1.865 110.416 108.800 -0.416 0.000 2.246 100 G HA2 -0.300 3.675 3.960 0.026 0.000 0.273 100 G HA3 -0.300 3.675 3.960 0.026 0.000 0.273 100 G C 0.274 174.945 174.900 -0.381 0.000 1.055 100 G CA 0.422 45.312 45.100 -0.350 0.000 0.851 100 G HN 0.234 nan 8.290 nan 0.000 0.500 101 M N 1.243 120.582 119.600 -0.434 0.000 2.746 101 M HA 0.233 4.729 4.480 0.026 0.000 0.209 101 M C -2.259 173.905 176.300 -0.225 0.000 1.077 101 M CA -1.556 53.512 55.300 -0.386 0.000 0.695 101 M CB 1.692 33.937 32.600 -0.592 0.000 1.416 101 M HN 0.079 nan 8.290 nan 0.000 0.459 102 P HA 0.313 nan 4.420 nan 0.000 0.272 102 P C 0.675 177.995 177.300 0.033 0.000 1.240 102 P CA 0.592 63.515 63.100 -0.295 0.000 0.791 102 P CB 1.381 32.531 31.700 -0.917 0.000 0.978 103 G N -0.107 108.802 108.800 0.183 0.000 2.738 103 G HA2 -0.140 3.836 3.960 0.026 0.000 0.195 103 G HA3 -0.140 3.836 3.960 0.026 0.000 0.195 103 G C 0.596 175.630 174.900 0.223 0.000 1.001 103 G CA -0.143 45.144 45.100 0.312 0.000 0.759 103 G HN 0.435 nan 8.290 nan 0.000 0.494 104 L N 1.922 123.233 121.223 0.148 0.000 2.693 104 L HA 0.207 4.562 4.340 0.026 0.000 0.235 104 L C 2.593 179.578 176.870 0.192 0.000 1.127 104 L CA 0.702 55.637 54.840 0.157 0.000 0.914 104 L CB 0.120 42.183 42.059 0.006 0.000 1.193 104 L HN 0.376 nan 8.230 nan 0.000 0.502 105 E N 0.766 121.086 120.200 0.202 0.000 2.171 105 E HA -0.270 4.095 4.350 0.026 0.000 0.197 105 E C 0.962 177.682 176.600 0.200 0.000 0.997 105 E CA 1.801 58.349 56.400 0.246 0.000 0.810 105 E CB -0.588 29.270 29.700 0.262 0.000 0.738 105 E HN 0.475 nan 8.360 nan 0.000 0.467 106 N N 0.540 119.364 118.700 0.207 0.000 2.453 106 N HA 0.005 4.761 4.740 0.026 0.000 0.183 106 N C 1.336 176.966 175.510 0.201 0.000 1.041 106 N CA 0.708 53.864 53.050 0.177 0.000 0.900 106 N CB -0.047 38.550 38.487 0.183 0.000 0.961 106 N HN 0.207 nan 8.380 nan 0.000 0.443 107 L N -0.061 121.317 121.223 0.259 0.000 2.685 107 L HA 0.385 4.741 4.340 0.026 0.000 0.233 107 L C 0.376 177.516 176.870 0.450 0.000 1.173 107 L CA -0.619 54.433 54.840 0.354 0.000 0.961 107 L CB -0.277 42.084 42.059 0.503 0.000 1.217 107 L HN 0.055 nan 8.230 nan 0.000 0.478 108 A N 0.003 122.966 122.820 0.238 0.000 2.483 108 A HA 0.223 4.559 4.320 0.026 0.000 0.238 108 A C 1.009 178.672 177.584 0.132 0.000 1.070 108 A CA -0.166 51.975 52.037 0.173 0.000 0.770 108 A CB 0.435 19.281 19.000 -0.257 0.000 1.008 108 A HN 0.367 nan 8.150 nan 0.000 0.497 109 L N 0.165 121.533 121.223 0.241 0.000 5.081 109 L HA -0.190 4.166 4.340 0.026 0.000 0.423 109 L C 0.199 177.065 176.870 -0.007 0.000 1.019 109 L CA 0.886 55.603 54.840 -0.205 0.000 1.223 109 L CB -1.868 40.005 42.059 -0.309 0.000 1.940 109 L HN 0.673 nan 8.230 nan 0.000 0.675 110 I N 1.755 122.442 120.570 0.195 0.000 2.517 110 I HA 0.129 4.315 4.170 0.026 0.000 0.285 110 I C -1.370 174.843 176.117 0.160 0.000 1.106 110 I CA -1.408 59.964 61.300 0.120 0.000 1.402 110 I CB 0.266 38.290 38.000 0.040 0.000 1.399 110 I HN 0.016 nan 8.210 nan 0.000 0.535 111 P HA 0.314 nan 4.420 nan 0.000 0.273 111 P C 0.050 177.392 177.300 0.071 0.000 1.250 111 P CA 0.101 63.241 63.100 0.066 0.000 0.793 111 P CB 0.637 32.340 31.700 0.004 0.000 1.011 112 G N -1.519 107.336 108.800 0.092 0.000 2.541 112 G HA2 -0.078 3.897 3.960 0.026 0.000 0.686 112 G HA3 -0.078 3.897 3.960 0.026 0.000 0.686 112 G C -0.903 174.080 174.900 0.138 0.000 1.286 112 G CA -0.891 44.257 45.100 0.079 0.000 0.894 112 G HN 0.673 nan 8.290 nan 0.000 0.575 113 C N -0.620 118.740 119.300 0.098 0.000 2.382 113 C HA 0.538 5.014 4.460 0.026 0.000 0.363 113 C C 2.303 177.369 174.990 0.126 0.000 1.213 113 C CA 0.030 59.118 59.018 0.116 0.000 2.363 113 C CB 1.147 28.929 27.740 0.071 0.000 2.397 113 C HN 0.775 nan 8.230 nan 0.000 0.573 114 V N 2.484 122.505 119.914 0.178 0.000 2.407 114 V HA -0.110 4.026 4.120 0.026 0.000 0.248 114 V C 2.404 178.529 176.094 0.050 0.000 1.055 114 V CA 2.572 65.003 62.300 0.217 0.000 1.049 114 V CB -1.266 30.683 31.823 0.209 0.000 0.662 114 V HN 1.180 nan 8.190 nan 0.000 0.455 115 G N -0.384 108.421 108.800 0.008 0.000 2.462 115 G HA2 -0.207 3.769 3.960 0.026 0.000 0.220 115 G HA3 -0.207 3.769 3.960 0.026 0.000 0.220 115 G C 1.655 176.491 174.900 -0.108 0.000 1.121 115 G CA 1.203 46.270 45.100 -0.055 0.000 0.758 115 G HN 0.579 nan 8.290 nan 0.000 0.559 116 S N 0.797 116.449 115.700 -0.080 0.000 2.501 116 S HA -0.023 4.462 4.470 0.026 0.000 0.220 116 S C 2.561 177.069 174.600 -0.153 0.000 0.997 116 S CA 0.889 59.024 58.200 -0.108 0.000 0.919 116 S CB 0.127 63.286 63.200 -0.069 0.000 0.778 116 S HN 0.621 nan 8.310 nan 0.000 0.523 117 S N 2.825 118.413 115.700 -0.187 0.000 2.383 117 S HA -0.048 4.438 4.470 0.026 0.000 0.229 117 S C -0.955 173.508 174.600 -0.229 0.000 1.030 117 S CA 1.143 59.155 58.200 -0.313 0.000 1.002 117 S CB -1.723 61.170 63.200 -0.513 0.000 0.829 117 S HN 0.375 nan 8.310 nan 0.000 0.467 118 P HA 0.201 nan 4.420 nan 0.000 0.221 118 P C 1.498 178.918 177.300 0.201 0.000 1.155 118 P CA 0.497 63.672 63.100 0.127 0.000 0.812 118 P CB -0.163 31.605 31.700 0.114 0.000 0.801 119 I N -0.410 120.154 120.570 -0.010 0.000 2.113 119 I HA -0.283 3.903 4.170 0.026 0.000 0.242 119 I C 1.603 177.766 176.117 0.076 0.000 1.064 119 I CA 1.762 63.097 61.300 0.059 0.000 1.320 119 I CB -0.634 37.349 38.000 -0.028 0.000 1.028 119 I HN 0.047 nan 8.210 nan 0.000 0.406 120 Q N 0.485 120.277 119.800 -0.013 0.000 2.186 120 Q HA 0.107 4.463 4.340 0.026 0.000 0.241 120 Q C -0.349 175.610 176.000 -0.068 0.000 0.849 120 Q CA -0.329 55.445 55.803 -0.048 0.000 1.053 120 Q CB 0.281 28.952 28.738 -0.111 0.000 1.146 120 Q HN 0.358 nan 8.270 nan 0.000 0.475 121 N N 2.151 120.835 118.700 -0.026 0.000 2.666 121 N HA -0.201 4.555 4.740 0.026 0.000 0.274 121 N C -0.323 175.052 175.510 -0.225 0.000 1.043 121 N CA 0.250 53.199 53.050 -0.168 0.000 0.782 121 N CB -1.195 37.254 38.487 -0.063 0.000 0.912 121 N HN 0.588 nan 8.380 nan 0.000 0.556 122 I N -1.271 119.126 120.570 -0.289 0.000 2.906 122 I HA 0.326 4.511 4.170 0.026 0.000 0.302 122 I C 1.077 177.043 176.117 -0.253 0.000 1.220 122 I CA 0.542 61.658 61.300 -0.307 0.000 1.441 122 I CB 0.184 37.900 38.000 -0.473 0.000 1.336 122 I HN 0.371 nan 8.210 nan 0.000 0.565 123 G N 3.905 112.599 108.800 -0.177 0.000 2.733 123 G HA2 0.834 4.809 3.960 0.026 0.000 0.297 123 G HA3 0.834 4.809 3.960 0.026 0.000 0.297 123 G C -1.586 173.221 174.900 -0.155 0.000 1.422 123 G CA -0.335 44.683 45.100 -0.136 0.000 0.942 123 G HN 1.278 nan 8.290 nan 0.000 0.510 124 A N 0.082 122.796 122.820 -0.177 0.000 2.590 124 A HA 0.636 4.972 4.320 0.026 0.000 0.296 124 A C -0.698 176.702 177.584 -0.306 0.000 1.050 124 A CA -0.681 51.143 52.037 -0.356 0.000 0.697 124 A CB 0.072 18.976 19.000 -0.159 0.000 1.277 124 A HN 1.937 nan 8.150 nan 0.000 0.411 125 Y N 0.079 120.037 120.300 -0.570 0.000 3.037 125 Y HA -0.135 4.429 4.550 0.025 0.000 0.204 125 Y C 1.733 177.548 175.900 -0.140 0.000 1.275 125 Y CA 1.918 59.722 58.100 -0.493 0.000 1.066 125 Y CB -1.462 36.868 38.460 -0.217 0.000 1.305 125 Y HN 2.668 nan 8.280 nan 0.000 0.499 126 G N -2.286 106.467 108.800 -0.078 0.000 2.179 126 G HA2 -0.226 3.749 3.960 0.026 0.000 0.260 126 G HA3 -0.226 3.749 3.960 0.026 0.000 0.260 126 G C -0.076 174.832 174.900 0.012 0.000 0.977 126 G CA 0.024 45.153 45.100 0.048 0.000 0.641 126 G HN 0.763 nan 8.290 nan 0.000 0.533 127 V N 0.005 119.915 119.914 -0.006 0.000 2.769 127 V HA 0.761 4.897 4.120 0.026 0.000 0.312 127 V C -0.056 176.011 176.094 -0.044 0.000 1.061 127 V CA -0.825 61.475 62.300 -0.000 0.000 0.931 127 V CB 2.031 33.887 31.823 0.055 0.000 1.010 127 V HN 0.340 nan 8.190 nan 0.000 0.433 128 E N 0.923 121.083 120.200 -0.066 0.000 2.343 128 E HA 0.371 4.736 4.350 0.026 0.000 0.270 128 E C 0.285 176.776 176.600 -0.182 0.000 0.895 128 E CA -0.846 55.477 56.400 -0.128 0.000 0.767 128 E CB 2.587 32.216 29.700 -0.117 0.000 1.248 128 E HN 0.563 nan 8.360 nan 0.000 0.440 129 L N 2.855 123.902 121.223 -0.293 0.000 2.129 129 L HA -0.275 4.080 4.340 0.026 0.000 0.212 129 L C 2.442 179.055 176.870 -0.429 0.000 1.087 129 L CA 2.112 56.744 54.840 -0.346 0.000 0.757 129 L CB -0.333 41.443 42.059 -0.472 0.000 0.896 129 L HN 0.633 nan 8.230 nan 0.000 0.434 130 Q N -0.753 118.659 119.800 -0.647 0.000 2.248 130 Q HA -0.322 4.033 4.340 0.026 0.000 0.208 130 Q C 2.213 178.128 176.000 -0.143 0.000 0.984 130 Q CA 1.988 57.470 55.803 -0.535 0.000 0.875 130 Q CB -0.658 27.896 28.738 -0.306 0.000 0.910 130 Q HN 0.584 nan 8.270 nan 0.000 0.433 131 R N 1.147 121.580 120.500 -0.112 0.000 2.092 131 R HA -0.088 4.268 4.340 0.026 0.000 0.231 131 R C 1.767 178.065 176.300 -0.003 0.000 1.119 131 R CA 1.604 57.686 56.100 -0.030 0.000 0.970 131 R CB 0.197 30.487 30.300 -0.016 0.000 0.864 131 R HN 0.372 nan 8.270 nan 0.000 0.440 132 V N -2.841 117.068 119.914 -0.009 0.000 3.380 132 V HA 0.258 4.393 4.120 0.026 0.000 0.307 132 V C 0.418 176.520 176.094 0.013 0.000 1.434 132 V CA -0.871 61.440 62.300 0.019 0.000 1.075 132 V CB -0.364 31.497 31.823 0.064 0.000 0.954 132 V HN 0.223 nan 8.190 nan 0.000 0.444 133 C N 1.651 120.954 119.300 0.003 0.000 2.499 133 C HA 0.789 5.264 4.460 0.026 0.000 0.386 133 C C 1.755 176.811 174.990 0.110 0.000 1.293 133 C CA 0.522 59.569 59.018 0.049 0.000 1.884 133 C CB 0.492 28.291 27.740 0.099 0.000 2.509 133 C HN 0.674 nan 8.230 nan 0.000 0.566 134 A N 4.487 127.343 122.820 0.060 0.000 1.920 134 A HA 0.448 4.783 4.320 0.026 0.000 0.209 134 A C 0.170 177.911 177.584 0.262 0.000 1.229 134 A CA 1.064 53.207 52.037 0.177 0.000 0.671 134 A CB -0.043 19.116 19.000 0.265 0.000 0.886 134 A HN 1.249 nan 8.150 nan 0.000 0.461 135 Y N -4.571 115.859 120.300 0.217 0.000 2.750 135 Y HA 0.645 5.212 4.550 0.027 0.000 0.335 135 Y C -1.372 174.634 175.900 0.177 0.000 1.252 135 Y CA -1.835 56.373 58.100 0.178 0.000 1.064 135 Y CB 0.767 39.321 38.460 0.157 0.000 1.321 135 Y HN -0.022 nan 8.280 nan 0.000 0.451 136 V N 1.873 122.011 119.914 0.373 0.000 2.623 136 V HA 0.412 4.547 4.120 0.026 0.000 0.304 136 V C -1.459 174.835 176.094 0.334 0.000 1.054 136 V CA -0.697 61.757 62.300 0.257 0.000 0.882 136 V CB 1.746 33.658 31.823 0.149 0.000 1.002 136 V HN 0.755 nan 8.190 nan 0.000 0.424 137 D N 2.525 123.112 120.400 0.311 0.000 2.193 137 D HA 0.728 5.384 4.640 0.026 0.000 0.244 137 D C -0.259 176.163 176.300 0.204 0.000 1.064 137 D CA 0.072 54.235 54.000 0.270 0.000 0.845 137 D CB 2.088 43.075 40.800 0.312 0.000 1.148 137 D HN 0.531 nan 8.370 nan 0.000 0.464 138 S N 0.174 116.017 115.700 0.238 0.000 2.709 138 S HA 0.634 5.119 4.470 0.026 0.000 0.302 138 S C -1.020 173.738 174.600 0.262 0.000 1.127 138 S CA -0.829 57.537 58.200 0.276 0.000 0.905 138 S CB 2.374 65.846 63.200 0.453 0.000 1.151 138 S HN 0.228 nan 8.310 nan 0.000 0.510 139 V N 1.339 121.381 119.914 0.214 0.000 2.444 139 V HA 0.421 4.557 4.120 0.026 0.000 0.294 139 V C -0.523 175.557 176.094 -0.023 0.000 1.022 139 V CA -0.637 61.717 62.300 0.090 0.000 0.850 139 V CB 1.456 33.282 31.823 0.005 0.000 0.992 139 V HN 0.947 nan 8.190 nan 0.000 0.426 140 E N 5.352 125.470 120.200 -0.137 0.000 2.159 140 E HA 0.136 4.502 4.350 0.026 0.000 0.272 140 E C 0.971 177.224 176.600 -0.579 0.000 1.138 140 E CA -0.166 55.838 56.400 -0.661 0.000 0.915 140 E CB 0.792 30.106 29.700 -0.643 0.000 1.028 140 E HN 0.796 nan 8.360 nan 0.000 0.423 141 L N 3.619 124.386 121.223 -0.760 0.000 2.034 141 L HA -0.306 4.050 4.340 0.026 0.000 0.217 141 L C 2.248 178.398 176.870 -1.200 0.000 1.077 141 L CA 1.831 55.996 54.840 -1.125 0.000 0.769 141 L CB -0.442 40.552 42.059 -1.774 0.000 0.890 141 L HN 0.578 nan 8.230 nan 0.000 0.435 142 A N -1.015 121.268 122.820 -0.895 0.000 2.167 142 A HA -0.073 4.262 4.320 0.026 0.000 0.214 142 A C 2.085 179.572 177.584 -0.162 0.000 1.151 142 A CA 1.599 53.430 52.037 -0.343 0.000 0.735 142 A CB -0.490 18.456 19.000 -0.090 0.000 0.802 142 A HN 0.556 nan 8.150 nan 0.000 0.467 143 T N -6.423 107.992 114.554 -0.231 0.000 2.975 143 T HA 0.431 4.797 4.350 0.026 0.000 0.261 143 T C 1.481 176.121 174.700 -0.100 0.000 0.984 143 T CA 1.015 63.039 62.100 -0.126 0.000 0.911 143 T CB 0.406 69.202 68.868 -0.121 0.000 1.127 143 T HN 1.509 nan 8.240 nan 0.000 0.514 144 G N 2.939 111.652 108.800 -0.145 0.000 2.245 144 G HA2 -0.342 3.633 3.960 0.026 0.000 0.264 144 G HA3 -0.342 3.633 3.960 0.026 0.000 0.264 144 G C 0.131 174.999 174.900 -0.055 0.000 0.985 144 G CA 0.372 45.419 45.100 -0.088 0.000 0.625 144 G HN 1.002 nan 8.290 nan 0.000 0.536 145 K N 1.107 121.474 120.400 -0.055 0.000 2.382 145 K HA 0.473 4.808 4.320 0.026 0.000 0.286 145 K C 0.122 176.749 176.600 0.046 0.000 1.062 145 K CA -0.224 56.062 56.287 -0.002 0.000 1.000 145 K CB 0.608 33.112 32.500 0.007 0.000 0.954 145 K HN 0.284 nan 8.250 nan 0.000 0.470 146 Q N 1.760 121.595 119.800 0.058 0.000 2.337 146 Q HA 0.223 4.579 4.340 0.026 0.000 0.270 146 Q C -0.579 175.499 176.000 0.130 0.000 1.002 146 Q CA -0.108 55.754 55.803 0.099 0.000 0.888 146 Q CB 1.532 30.316 28.738 0.076 0.000 1.222 146 Q HN 0.548 nan 8.270 nan 0.000 0.400 147 V N 2.348 122.375 119.914 0.188 0.000 3.007 147 V HA 0.643 4.779 4.120 0.026 0.000 0.311 147 V C -1.381 174.802 176.094 0.148 0.000 1.120 147 V CA -0.902 61.504 62.300 0.176 0.000 0.980 147 V CB 2.271 34.252 31.823 0.263 0.000 1.033 147 V HN 0.803 nan 8.190 nan 0.000 0.429 148 R N 4.756 125.313 120.500 0.094 0.000 2.534 148 R HA 0.715 5.071 4.340 0.026 0.000 0.301 148 R C -2.048 174.287 176.300 0.058 0.000 0.961 148 R CA -0.636 55.517 56.100 0.088 0.000 0.871 148 R CB 1.645 31.947 30.300 0.003 0.000 1.170 148 R HN 0.726 nan 8.270 nan 0.000 0.446 149 L N 4.011 125.283 121.223 0.082 0.000 2.341 149 L HA 0.413 4.769 4.340 0.026 0.000 0.278 149 L C 0.476 177.399 176.870 0.089 0.000 1.005 149 L CA -0.954 53.881 54.840 -0.008 0.000 0.818 149 L CB 2.162 44.129 42.059 -0.153 0.000 1.259 149 L HN 0.850 nan 8.230 nan 0.000 0.418 150 T N -0.700 113.888 114.554 0.057 0.000 2.766 150 T HA 0.263 4.628 4.350 0.026 0.000 0.295 150 T C 1.331 176.079 174.700 0.080 0.000 1.024 150 T CA 0.035 62.210 62.100 0.126 0.000 1.018 150 T CB 1.409 70.327 68.868 0.084 0.000 1.002 150 T HN 0.644 nan 8.240 nan 0.000 0.532 151 A N 0.641 123.555 122.820 0.156 0.000 1.908 151 A HA -0.114 4.222 4.320 0.026 0.000 0.218 151 A C 2.378 179.980 177.584 0.029 0.000 1.181 151 A CA 2.086 54.240 52.037 0.196 0.000 0.627 151 A CB -0.979 18.209 19.000 0.313 0.000 0.818 151 A HN 0.977 nan 8.150 nan 0.000 0.445 152 K N -0.193 120.227 120.400 0.033 0.000 2.026 152 K HA -0.167 4.169 4.320 0.026 0.000 0.208 152 K C 1.743 178.272 176.600 -0.118 0.000 1.048 152 K CA 1.654 57.931 56.287 -0.016 0.000 0.929 152 K CB -0.184 32.322 32.500 0.010 0.000 0.713 152 K HN 0.609 nan 8.250 nan 0.000 0.439 153 E N -0.306 119.812 120.200 -0.137 0.000 2.409 153 E HA -0.152 4.213 4.350 0.026 0.000 0.198 153 E C 1.639 178.010 176.600 -0.381 0.000 1.024 153 E CA 0.527 56.795 56.400 -0.220 0.000 0.861 153 E CB -0.026 29.558 29.700 -0.193 0.000 0.788 153 E HN 0.352 nan 8.360 nan 0.000 0.521 154 C N 0.363 119.393 119.300 -0.451 0.000 2.500 154 C HA 0.084 4.560 4.460 0.026 0.000 0.273 154 C C 0.647 175.249 174.990 -0.647 0.000 1.428 154 C CA -0.172 58.429 59.018 -0.695 0.000 1.766 154 C CB -0.879 26.176 27.740 -1.141 0.000 1.817 154 C HN 0.445 nan 8.230 nan 0.000 0.543 155 R N -0.824 119.423 120.500 -0.421 0.000 3.264 155 R HA -0.178 4.177 4.340 0.026 0.000 0.251 155 R C -0.837 175.395 176.300 -0.113 0.000 0.971 155 R CA 0.199 56.173 56.100 -0.210 0.000 0.658 155 R CB -2.276 27.922 30.300 -0.170 0.000 1.095 155 R HN 0.387 nan 8.270 nan 0.000 0.443 156 F N 0.398 120.358 119.950 0.017 0.000 2.563 156 F HA 0.366 4.908 4.527 0.026 0.000 0.363 156 F C 1.687 177.511 175.800 0.039 0.000 1.123 156 F CA 1.253 59.273 58.000 0.033 0.000 1.307 156 F CB 0.775 39.792 39.000 0.029 0.000 1.115 156 F HN 0.299 nan 8.300 nan 0.000 0.592 157 G N 1.064 110.030 108.800 0.277 0.000 2.788 157 G HA2 0.336 4.312 3.960 0.026 0.000 0.293 157 G HA3 0.336 4.312 3.960 0.026 0.000 0.293 157 G C -2.102 172.912 174.900 0.190 0.000 1.392 157 G CA -0.793 44.422 45.100 0.192 0.000 0.810 157 G HN 0.401 nan 8.290 nan 0.000 0.508 158 Y N 2.144 122.474 120.300 0.050 0.000 2.697 158 Y HA 0.313 4.879 4.550 0.026 0.000 0.349 158 Y C 1.223 177.138 175.900 0.024 0.000 1.120 158 Y CA -0.565 57.545 58.100 0.017 0.000 1.468 158 Y CB -0.005 38.460 38.460 0.010 0.000 1.182 158 Y HN 0.532 nan 8.280 nan 0.000 0.525 159 R N 3.318 123.664 120.500 -0.257 0.000 3.422 159 R HA -0.265 4.091 4.340 0.026 0.000 0.267 159 R C -1.259 174.960 176.300 -0.134 0.000 1.074 159 R CA 1.213 57.131 56.100 -0.304 0.000 0.718 159 R CB -1.938 28.019 30.300 -0.571 0.000 1.157 159 R HN 0.861 nan 8.270 nan 0.000 0.440 160 D N -1.128 119.275 120.400 0.005 0.000 2.655 160 D HA 0.645 5.300 4.640 0.026 0.000 0.229 160 D C -1.070 175.336 176.300 0.177 0.000 1.229 160 D CA 0.391 54.439 54.000 0.080 0.000 0.807 160 D CB 1.604 42.477 40.800 0.121 0.000 1.514 160 D HN 0.114 nan 8.370 nan 0.000 0.444 161 S N 1.456 117.248 115.700 0.153 0.000 2.615 161 S HA 0.236 4.722 4.470 0.026 0.000 0.268 161 S C 0.546 175.177 174.600 0.052 0.000 1.146 161 S CA -0.848 57.426 58.200 0.124 0.000 0.818 161 S CB 0.284 63.639 63.200 0.259 0.000 1.111 161 S HN 0.528 nan 8.310 nan 0.000 0.465 162 I N 0.299 120.772 120.570 -0.161 0.000 2.530 162 I HA -0.093 4.093 4.170 0.026 0.000 0.257 162 I C 1.187 177.116 176.117 -0.313 0.000 1.179 162 I CA 1.454 62.590 61.300 -0.274 0.000 1.440 162 I CB -0.242 37.371 38.000 -0.645 0.000 1.087 162 I HN 0.688 nan 8.210 nan 0.000 0.440 163 F N 0.845 120.766 119.950 -0.049 0.000 2.451 163 F HA -0.102 4.443 4.527 0.030 0.000 0.299 163 F C 2.096 177.876 175.800 -0.032 0.000 1.101 163 F CA 0.964 58.972 58.000 0.014 0.000 1.436 163 F CB -0.359 38.643 39.000 0.003 0.000 1.074 163 F HN -0.068 nan 8.300 nan 0.000 0.553 164 K N -1.426 118.934 120.400 -0.066 0.000 2.374 164 K HA 0.134 4.469 4.320 0.026 0.000 0.196 164 K C 0.115 176.390 176.600 -0.542 0.000 1.023 164 K CA 0.237 56.342 56.287 -0.304 0.000 1.103 164 K CB 0.173 32.406 32.500 -0.445 0.000 0.848 164 K HN 0.398 nan 8.250 nan 0.000 0.528 165 H N -0.921 118.175 119.070 0.043 0.000 5.310 165 H HA 0.088 4.660 4.556 0.027 0.000 0.095 165 H C 1.282 176.647 175.328 0.062 0.000 1.316 165 H CA -0.541 55.528 56.048 0.035 0.000 0.281 165 H CB 0.132 29.897 29.762 0.004 0.000 1.682 165 H HN -0.085 nan 8.280 nan 0.000 0.128 166 E N 0.442 120.780 120.200 0.230 0.000 2.097 166 E HA -0.217 4.149 4.350 0.026 0.000 0.196 166 E C 0.547 177.281 176.600 0.223 0.000 1.000 166 E CA 1.559 58.078 56.400 0.199 0.000 0.804 166 E CB 0.011 29.837 29.700 0.210 0.000 0.740 166 E HN 0.431 nan 8.360 nan 0.000 0.454 167 Y N 0.760 121.013 120.300 -0.079 0.000 2.470 167 Y HA 0.188 4.753 4.550 0.025 0.000 0.284 167 Y C 0.577 176.600 175.900 0.206 0.000 1.188 167 Y CA 0.050 58.147 58.100 -0.006 0.000 1.269 167 Y CB -0.057 38.078 38.460 -0.542 0.000 1.094 167 Y HN 0.057 nan 8.280 nan 0.000 0.518 168 Q N 0.862 120.806 119.800 0.240 0.000 2.304 168 Q HA 0.059 4.414 4.340 0.026 0.000 0.260 168 Q C 0.047 176.154 176.000 0.178 0.000 0.965 168 Q CA 0.380 56.308 55.803 0.209 0.000 0.898 168 Q CB 0.474 29.288 28.738 0.126 0.000 1.196 168 Q HN 0.495 nan 8.270 nan 0.000 0.402 169 D N 2.018 122.524 120.400 0.178 0.000 2.332 169 D HA -0.264 4.392 4.640 0.026 0.000 0.166 169 D C 1.047 177.374 176.300 0.044 0.000 1.574 169 D CA 1.878 55.964 54.000 0.145 0.000 1.598 169 D CB -0.475 40.417 40.800 0.153 0.000 1.354 169 D HN 0.668 nan 8.370 nan 0.000 0.481 170 R N -0.282 120.213 120.500 -0.009 0.000 2.115 170 R HA 0.052 4.408 4.340 0.026 0.000 0.226 170 R C 0.609 176.508 176.300 -0.669 0.000 1.100 170 R CA 0.914 56.804 56.100 -0.351 0.000 0.980 170 R CB 0.081 30.136 30.300 -0.408 0.000 0.875 170 R HN 0.126 nan 8.270 nan 0.000 0.445 171 F N -0.833 119.079 119.950 -0.064 0.000 2.546 171 F HA 0.540 5.082 4.527 0.025 0.000 0.320 171 F C -0.159 175.665 175.800 0.041 0.000 1.076 171 F CA -1.311 56.688 58.000 -0.002 0.000 0.928 171 F CB 1.643 40.745 39.000 0.169 0.000 1.189 171 F HN -0.198 nan 8.300 nan 0.000 0.465 172 A N 3.225 126.145 122.820 0.166 0.000 2.304 172 A HA 0.717 5.053 4.320 0.026 0.000 0.314 172 A C -0.644 177.013 177.584 0.122 0.000 1.187 172 A CA -0.613 51.481 52.037 0.096 0.000 0.810 172 A CB 0.338 19.340 19.000 0.004 0.000 1.183 172 A HN 0.746 nan 8.150 nan 0.000 0.487 173 I N 3.487 124.093 120.570 0.060 0.000 2.471 173 I HA 0.107 4.293 4.170 0.026 0.000 0.286 173 I C 1.311 177.434 176.117 0.010 0.000 1.079 173 I CA 0.009 61.307 61.300 -0.004 0.000 1.398 173 I CB 1.399 39.284 38.000 -0.191 0.000 1.403 173 I HN 0.626 nan 8.210 nan 0.000 0.530 174 V N 3.090 123.028 119.914 0.039 0.000 3.570 174 V HA 0.583 4.718 4.120 0.026 0.000 0.257 174 V C 0.577 176.674 176.094 0.005 0.000 1.272 174 V CA 0.382 62.703 62.300 0.034 0.000 1.079 174 V CB 0.215 32.077 31.823 0.064 0.000 0.829 174 V HN 0.723 nan 8.190 nan 0.000 0.454 175 A N -0.372 122.448 122.820 -0.000 0.000 2.604 175 A HA 0.804 5.139 4.320 0.026 0.000 0.295 175 A C -1.315 176.233 177.584 -0.061 0.000 1.067 175 A CA -0.378 51.595 52.037 -0.107 0.000 0.683 175 A CB 2.106 20.943 19.000 -0.273 0.000 1.281 175 A HN 0.439 nan 8.150 nan 0.000 0.407 176 V N 0.722 120.558 119.914 -0.129 0.000 2.588 176 V HA 0.738 4.874 4.120 0.026 0.000 0.304 176 V C 0.640 176.604 176.094 -0.217 0.000 1.042 176 V CA -0.078 62.156 62.300 -0.110 0.000 0.877 176 V CB 2.024 33.822 31.823 -0.043 0.000 0.996 176 V HN 1.395 nan 8.190 nan 0.000 0.425 177 G N 4.538 113.006 108.800 -0.552 0.000 2.335 177 G HA2 0.689 4.665 3.960 0.026 0.000 0.316 177 G HA3 0.689 4.665 3.960 0.026 0.000 0.316 177 G C -0.973 173.729 174.900 -0.330 0.000 1.129 177 G CA -0.412 44.252 45.100 -0.727 0.000 0.899 177 G HN 0.558 nan 8.290 nan 0.000 0.448 178 L N 1.675 122.851 121.223 -0.078 0.000 2.334 178 L HA 0.640 4.996 4.340 0.026 0.000 0.273 178 L C 0.331 177.171 176.870 -0.049 0.000 1.013 178 L CA -1.065 53.764 54.840 -0.017 0.000 0.816 178 L CB 2.455 44.542 42.059 0.047 0.000 1.278 178 L HN 0.468 nan 8.230 nan 0.000 0.431 179 R N 3.306 123.732 120.500 -0.124 0.000 2.360 179 R HA 0.611 4.966 4.340 0.026 0.000 0.318 179 R C -1.732 174.477 176.300 -0.152 0.000 0.950 179 R CA -0.524 55.361 56.100 -0.359 0.000 0.837 179 R CB 0.892 30.929 30.300 -0.437 0.000 1.165 179 R HN 0.612 nan 8.270 nan 0.000 0.458 180 L N 6.636 127.812 121.223 -0.078 0.000 2.316 180 L HA 0.483 4.838 4.340 0.026 0.000 0.280 180 L C -2.217 174.698 176.870 0.076 0.000 1.006 180 L CA -2.484 52.401 54.840 0.075 0.000 0.836 180 L CB 1.905 44.071 42.059 0.179 0.000 1.221 180 L HN 0.455 nan 8.230 nan 0.000 0.418 181 P HA 0.043 nan 4.420 nan 0.000 0.265 181 P C 0.197 177.545 177.300 0.080 0.000 1.193 181 P CA 0.004 63.115 63.100 0.019 0.000 0.765 181 P CB 0.796 32.521 31.700 0.042 0.000 0.823 182 K N 1.426 121.802 120.400 -0.040 0.000 2.148 182 K HA -0.127 4.208 4.320 0.026 0.000 0.204 182 K C 0.774 177.446 176.600 0.121 0.000 1.050 182 K CA 0.993 57.283 56.287 0.005 0.000 0.942 182 K CB 0.083 32.468 32.500 -0.190 0.000 0.724 182 K HN 0.544 nan 8.250 nan 0.000 0.446 183 E N 0.902 121.153 120.200 0.085 0.000 1.996 183 E HA -0.034 4.332 4.350 0.026 0.000 0.280 183 E C -1.155 175.549 176.600 0.172 0.000 1.092 183 E CA -0.535 55.930 56.400 0.107 0.000 0.862 183 E CB 0.281 30.008 29.700 0.045 0.000 1.066 183 E HN 0.059 nan 8.360 nan 0.000 0.396 184 W N 4.532 125.852 121.300 0.034 0.000 2.218 184 W HA 0.099 4.775 4.660 0.027 0.000 0.326 184 W C -0.719 175.816 176.519 0.026 0.000 1.276 184 W CA -0.228 57.138 57.345 0.035 0.000 1.210 184 W CB 0.745 30.228 29.460 0.039 0.000 1.143 184 W HN 0.406 nan 8.180 nan 0.000 0.563 185 Q N 7.364 126.742 119.800 -0.703 0.000 2.295 185 Q HA 0.460 4.815 4.340 0.026 0.000 0.259 185 Q C -2.831 172.556 176.000 -1.021 0.000 0.966 185 Q CA -2.117 53.254 55.803 -0.721 0.000 0.763 185 Q CB 1.673 30.228 28.738 -0.304 0.000 1.283 185 Q HN 0.267 nan 8.270 nan 0.000 0.445 186 P HA 0.057 nan 4.420 nan 0.000 0.268 186 P C -0.675 176.437 177.300 -0.314 0.000 1.205 186 P CA -0.298 62.317 63.100 -0.809 0.000 0.771 186 P CB 1.082 32.373 31.700 -0.683 0.000 0.858 187 V N 4.865 124.711 119.914 -0.114 0.000 2.277 187 V HA 0.158 4.293 4.120 0.026 0.000 0.269 187 V C 0.949 177.067 176.094 0.041 0.000 1.036 187 V CA -0.102 62.184 62.300 -0.022 0.000 0.821 187 V CB 0.262 32.103 31.823 0.029 0.000 1.052 187 V HN 0.416 nan 8.190 nan 0.000 0.462 188 L N 3.907 125.143 121.223 0.022 0.000 3.154 188 L HA 0.189 4.545 4.340 0.026 0.000 0.266 188 L C 1.750 178.662 176.870 0.069 0.000 1.300 188 L CA 0.057 54.932 54.840 0.059 0.000 1.028 188 L CB 0.221 42.296 42.059 0.027 0.000 1.412 188 L HN 0.738 nan 8.230 nan 0.000 0.564 189 T N -4.336 110.271 114.554 0.089 0.000 3.057 189 T HA -0.012 4.354 4.350 0.026 0.000 0.254 189 T C 0.384 175.143 174.700 0.097 0.000 1.094 189 T CA 0.305 62.450 62.100 0.074 0.000 1.088 189 T CB -0.087 68.816 68.868 0.058 0.000 0.934 189 T HN 0.131 nan 8.240 nan 0.000 0.497 190 Y N 2.261 122.602 120.300 0.067 0.000 2.320 190 Y HA 0.505 5.072 4.550 0.028 0.000 0.334 190 Y C 1.392 177.375 175.900 0.138 0.000 1.055 190 Y CA -0.028 58.127 58.100 0.091 0.000 1.143 190 Y CB 0.695 39.223 38.460 0.114 0.000 1.193 190 Y HN 0.458 nan 8.280 nan 0.000 0.477 191 G N 4.562 113.214 108.800 -0.246 0.000 2.660 191 G HA2 -0.453 3.523 3.960 0.026 0.000 0.338 191 G HA3 -0.453 3.523 3.960 0.026 0.000 0.338 191 G C 0.760 175.723 174.900 0.105 0.000 1.336 191 G CA 0.925 46.023 45.100 -0.003 0.000 0.990 191 G HN 0.708 nan 8.290 nan 0.000 0.537 192 D N 0.498 120.994 120.400 0.161 0.000 2.311 192 D HA -0.037 4.618 4.640 0.026 0.000 0.212 192 D C 2.505 178.868 176.300 0.106 0.000 0.972 192 D CA 0.852 54.923 54.000 0.119 0.000 0.887 192 D CB -0.189 40.690 40.800 0.131 0.000 0.915 192 D HN 0.384 nan 8.370 nan 0.000 0.497 193 L N 0.617 121.926 121.223 0.143 0.000 2.201 193 L HA -0.120 4.236 4.340 0.026 0.000 0.212 193 L C 2.359 179.281 176.870 0.085 0.000 1.105 193 L CA 1.358 56.271 54.840 0.122 0.000 0.775 193 L CB -0.787 41.375 42.059 0.172 0.000 0.913 193 L HN 0.154 nan 8.230 nan 0.000 0.440 194 T N -3.245 111.351 114.554 0.070 0.000 3.051 194 T HA -0.143 4.222 4.350 0.026 0.000 0.269 194 T C 1.781 176.501 174.700 0.032 0.000 1.127 194 T CA 0.596 62.720 62.100 0.040 0.000 1.107 194 T CB -0.248 68.633 68.868 0.021 0.000 0.898 194 T HN 0.340 nan 8.240 nan 0.000 0.517 195 R N 0.257 120.780 120.500 0.039 0.000 2.275 195 R HA 0.326 4.681 4.340 0.026 0.000 0.199 195 R C 0.332 176.650 176.300 0.031 0.000 0.989 195 R CA 0.134 56.253 56.100 0.031 0.000 1.016 195 R CB -0.206 30.113 30.300 0.032 0.000 0.918 195 R HN 0.413 nan 8.270 nan 0.000 0.473 196 L N 0.687 121.934 121.223 0.039 0.000 2.357 196 L HA 0.229 4.585 4.340 0.026 0.000 0.273 196 L C -0.225 176.665 176.870 0.034 0.000 1.080 196 L CA -0.731 54.135 54.840 0.042 0.000 0.803 196 L CB 0.985 43.081 42.059 0.061 0.000 1.174 196 L HN -0.095 nan 8.230 nan 0.000 0.443 197 D N 3.089 123.510 120.400 0.034 0.000 2.313 197 D HA 0.185 4.841 4.640 0.026 0.000 0.239 197 D C -1.431 174.883 176.300 0.024 0.000 1.142 197 D CA -1.672 52.343 54.000 0.024 0.000 0.847 197 D CB 1.324 42.139 40.800 0.024 0.000 1.082 197 D HN 0.229 nan 8.370 nan 0.000 0.480 198 P HA -0.168 nan 4.420 nan 0.000 0.222 198 P C 0.847 178.138 177.300 -0.016 0.000 1.142 198 P CA 1.052 64.129 63.100 -0.038 0.000 0.788 198 P CB 0.362 32.023 31.700 -0.064 0.000 0.767 199 T N -1.190 113.372 114.554 0.013 0.000 2.953 199 T HA 0.000 4.366 4.350 0.026 0.000 0.247 199 T C 1.831 176.567 174.700 0.061 0.000 1.029 199 T CA 1.539 63.657 62.100 0.031 0.000 1.144 199 T CB -0.588 68.292 68.868 0.020 0.000 0.870 199 T HN 0.146 nan 8.240 nan 0.000 0.446 200 T N 1.616 116.204 114.554 0.056 0.000 2.851 200 T HA 0.126 4.491 4.350 0.026 0.000 0.262 200 T C 1.030 175.786 174.700 0.093 0.000 1.043 200 T CA 0.129 62.267 62.100 0.062 0.000 1.140 200 T CB -0.210 68.684 68.868 0.043 0.000 0.872 200 T HN 0.151 nan 8.240 nan 0.000 0.446 201 V N 3.810 123.792 119.914 0.114 0.000 2.788 201 V HA 0.212 4.348 4.120 0.026 0.000 0.307 201 V C 0.572 176.830 176.094 0.273 0.000 1.069 201 V CA 0.305 62.706 62.300 0.167 0.000 1.173 201 V CB 0.655 32.583 31.823 0.175 0.000 0.925 201 V HN 0.661 nan 8.190 nan 0.000 0.492 202 T N 4.143 118.812 114.554 0.191 0.000 2.945 202 T HA 0.532 4.898 4.350 0.026 0.000 0.286 202 T C -1.981 172.710 174.700 -0.016 0.000 1.025 202 T CA -1.814 60.328 62.100 0.070 0.000 1.039 202 T CB 1.608 70.455 68.868 -0.036 0.000 1.068 202 T HN 0.434 nan 8.240 nan 0.000 0.497 203 P HA -0.129 nan 4.420 nan 0.000 0.215 203 P C 1.688 178.913 177.300 -0.124 0.000 1.153 203 P CA 0.959 63.736 63.100 -0.537 0.000 0.853 203 P CB 0.111 31.266 31.700 -0.909 0.000 0.788 204 Q N -0.011 119.693 119.800 -0.160 0.000 2.124 204 Q HA -0.198 4.158 4.340 0.026 0.000 0.202 204 Q C 2.161 178.204 176.000 0.072 0.000 0.977 204 Q CA 1.790 57.540 55.803 -0.089 0.000 0.850 204 Q CB -0.859 27.780 28.738 -0.164 0.000 0.901 204 Q HN 0.283 nan 8.270 nan 0.000 0.429 205 Q N -1.182 118.654 119.800 0.061 0.000 2.167 205 Q HA -0.071 4.285 4.340 0.026 0.000 0.202 205 Q C 1.991 178.070 176.000 0.132 0.000 0.970 205 Q CA 1.426 57.285 55.803 0.092 0.000 0.855 205 Q CB 0.182 28.965 28.738 0.076 0.000 0.911 205 Q HN 0.260 nan 8.270 nan 0.000 0.438 206 V N 0.326 120.347 119.914 0.179 0.000 2.453 206 V HA -0.219 3.917 4.120 0.026 0.000 0.247 206 V C 1.808 177.997 176.094 0.157 0.000 1.048 206 V CA 1.497 63.908 62.300 0.184 0.000 1.049 206 V CB -0.583 31.411 31.823 0.285 0.000 0.672 206 V HN 0.333 nan 8.190 nan 0.000 0.457 207 F N 2.288 122.253 119.950 0.025 0.000 2.069 207 F HA -0.236 4.302 4.527 0.019 0.000 0.298 207 F C 2.332 178.132 175.800 0.001 0.000 1.113 207 F CA 2.232 60.235 58.000 0.006 0.000 1.214 207 F CB -0.392 38.595 39.000 -0.021 0.000 0.978 207 F HN 0.191 nan 8.300 nan 0.000 0.474 208 N N 0.848 119.732 118.700 0.306 0.000 2.166 208 N HA -0.148 4.608 4.740 0.026 0.000 0.186 208 N C 1.987 177.513 175.510 0.026 0.000 1.019 208 N CA 1.471 54.617 53.050 0.160 0.000 0.856 208 N CB -0.951 37.633 38.487 0.162 0.000 0.993 208 N HN 0.461 nan 8.380 nan 0.000 0.426 209 A N 0.723 123.553 122.820 0.017 0.000 1.902 209 A HA -0.070 4.265 4.320 0.026 0.000 0.217 209 A C 2.525 180.044 177.584 -0.108 0.000 1.181 209 A CA 1.279 53.312 52.037 -0.007 0.000 0.623 209 A CB -0.806 18.202 19.000 0.014 0.000 0.818 209 A HN 0.098 nan 8.150 nan 0.000 0.443 210 V N -0.751 119.023 119.914 -0.233 0.000 2.261 210 V HA -0.322 3.813 4.120 0.026 0.000 0.246 210 V C 2.677 178.507 176.094 -0.439 0.000 1.047 210 V CA 2.154 64.140 62.300 -0.524 0.000 1.015 210 V CB -1.003 30.544 31.823 -0.461 0.000 0.642 210 V HN 0.714 nan 8.190 nan 0.000 0.446 211 C N -0.738 118.353 119.300 -0.348 0.000 2.425 211 C HA -0.177 4.298 4.460 0.026 0.000 0.277 211 C C 2.635 177.553 174.990 -0.120 0.000 1.280 211 C CA 1.146 60.001 59.018 -0.272 0.000 1.744 211 C CB -1.509 26.035 27.740 -0.327 0.000 1.989 211 C HN 0.690 nan 8.230 nan 0.000 0.491 212 H N 0.493 119.478 119.070 -0.141 0.000 2.321 212 H HA -0.124 4.447 4.556 0.025 0.000 0.300 212 H C 2.233 177.529 175.328 -0.055 0.000 1.087 212 H CA 1.854 57.859 56.048 -0.071 0.000 1.319 212 H CB -0.301 29.436 29.762 -0.041 0.000 1.379 212 H HN 0.424 nan 8.280 nan 0.000 0.501 213 M N 0.060 119.602 119.600 -0.097 0.000 2.159 213 M HA -0.157 4.338 4.480 0.026 0.000 0.263 213 M C 2.641 178.921 176.300 -0.034 0.000 1.063 213 M CA 1.453 56.713 55.300 -0.067 0.000 1.110 213 M CB -0.114 32.502 32.600 0.027 0.000 1.374 213 M HN 0.242 nan 8.290 nan 0.000 0.411 214 R N -0.135 120.326 120.500 -0.065 0.000 2.062 214 R HA -0.095 4.261 4.340 0.026 0.000 0.231 214 R C 2.332 178.606 176.300 -0.044 0.000 1.136 214 R CA 2.012 58.106 56.100 -0.009 0.000 0.948 214 R CB -0.975 29.300 30.300 -0.042 0.000 0.845 214 R HN 0.481 nan 8.270 nan 0.000 0.430 215 T N -1.321 113.180 114.554 -0.088 0.000 3.007 215 T HA -0.094 4.271 4.350 0.026 0.000 0.270 215 T C 1.882 176.536 174.700 -0.076 0.000 1.107 215 T CA 1.506 63.560 62.100 -0.076 0.000 1.118 215 T CB -0.358 68.468 68.868 -0.069 0.000 0.889 215 T HN 0.366 nan 8.240 nan 0.000 0.506 216 T N -0.876 113.602 114.554 -0.126 0.000 3.054 216 T HA 0.249 4.615 4.350 0.026 0.000 0.259 216 T C 1.750 176.438 174.700 -0.019 0.000 1.092 216 T CA 0.106 62.138 62.100 -0.113 0.000 1.121 216 T CB -0.039 68.691 68.868 -0.230 0.000 0.912 216 T HN 0.441 nan 8.240 nan 0.000 0.489 217 K N 0.237 120.649 120.400 0.019 0.000 2.329 217 K HA 0.379 4.715 4.320 0.026 0.000 0.198 217 K C 0.242 176.939 176.600 0.161 0.000 1.085 217 K CA 0.089 56.427 56.287 0.085 0.000 0.961 217 K CB 0.387 32.943 32.500 0.093 0.000 0.971 217 K HN 0.276 nan 8.250 nan 0.000 0.502 218 L N 3.977 125.249 121.223 0.082 0.000 2.307 218 L HA 0.346 4.702 4.340 0.026 0.000 0.282 218 L C -2.289 174.535 176.870 -0.077 0.000 1.051 218 L CA -2.248 52.598 54.840 0.010 0.000 0.804 218 L CB 0.729 42.776 42.059 -0.021 0.000 1.197 218 L HN -0.052 nan 8.230 nan 0.000 0.431 219 P HA 0.097 nan 4.420 nan 0.000 0.284 219 P C -1.215 175.964 177.300 -0.200 0.000 1.253 219 P CA -0.431 62.485 63.100 -0.307 0.000 0.800 219 P CB 1.273 32.601 31.700 -0.621 0.000 0.961 220 D N 3.234 123.551 120.400 -0.138 0.000 2.308 220 D HA 0.129 4.785 4.640 0.026 0.000 0.251 220 D C -1.649 174.576 176.300 -0.124 0.000 1.127 220 D CA -2.200 51.733 54.000 -0.112 0.000 0.876 220 D CB 0.978 41.731 40.800 -0.077 0.000 1.176 220 D HN 0.079 nan 8.370 nan 0.000 0.446 221 P HA -0.084 nan 4.420 nan 0.000 0.220 221 P C 0.954 178.201 177.300 -0.088 0.000 1.148 221 P CA 1.149 64.175 63.100 -0.123 0.000 0.803 221 P CB 0.298 31.935 31.700 -0.106 0.000 0.782 222 K N -0.810 119.548 120.400 -0.071 0.000 2.147 222 K HA -0.071 4.264 4.320 0.026 0.000 0.205 222 K C 1.742 178.311 176.600 -0.052 0.000 1.049 222 K CA 1.132 57.386 56.287 -0.055 0.000 0.936 222 K CB -0.542 31.932 32.500 -0.044 0.000 0.722 222 K HN 0.111 nan 8.250 nan 0.000 0.446 223 V N 0.903 120.782 119.914 -0.059 0.000 2.326 223 V HA -0.097 4.039 4.120 0.026 0.000 0.238 223 V C 0.216 176.277 176.094 -0.055 0.000 1.038 223 V CA 1.046 63.317 62.300 -0.050 0.000 1.032 223 V CB -0.245 31.551 31.823 -0.046 0.000 0.675 223 V HN 0.292 nan 8.190 nan 0.000 0.467 224 N N -0.273 118.377 118.700 -0.084 0.000 2.410 224 N HA 0.541 5.297 4.740 0.026 0.000 0.287 224 N C -0.116 175.306 175.510 -0.146 0.000 1.044 224 N CA -0.132 52.862 53.050 -0.092 0.000 0.881 224 N CB 1.733 40.164 38.487 -0.093 0.000 1.405 224 N HN 0.370 nan 8.380 nan 0.000 0.490 225 G N 1.303 110.032 108.800 -0.118 0.000 2.432 225 G HA2 0.296 4.272 3.960 0.026 0.000 0.239 225 G HA3 0.296 4.272 3.960 0.026 0.000 0.239 225 G C -0.179 174.436 174.900 -0.474 0.000 1.291 225 G CA 0.096 45.089 45.100 -0.179 0.000 0.863 225 G HN 0.869 nan 8.290 nan 0.000 0.560 226 N N -1.515 116.778 118.700 -0.679 0.000 3.046 226 N HA 0.541 5.297 4.740 0.026 0.000 0.243 226 N C -0.370 174.688 175.510 -0.753 0.000 1.452 226 N CA -0.327 52.047 53.050 -1.127 0.000 0.882 226 N CB 1.222 39.345 38.487 -0.607 0.000 1.425 226 N HN 0.574 nan 8.380 nan 0.000 0.517 227 A N -0.118 122.361 122.820 -0.568 0.000 2.631 227 A HA 0.776 5.112 4.320 0.026 0.000 0.294 227 A C 1.074 178.597 177.584 -0.101 0.000 1.156 227 A CA 0.315 52.267 52.037 -0.143 0.000 0.963 227 A CB -1.221 17.857 19.000 0.130 0.000 1.202 227 A HN 1.688 nan 8.150 nan 0.000 0.523 228 G N 0.112 108.831 108.800 -0.134 0.000 2.539 228 G HA2 -0.173 3.802 3.960 0.026 0.000 0.256 228 G HA3 -0.173 3.802 3.960 0.026 0.000 0.256 228 G C 0.242 175.137 174.900 -0.008 0.000 1.233 228 G CA -0.195 44.859 45.100 -0.077 0.000 0.936 228 G HN 1.019 nan 8.290 nan 0.000 0.571 229 S N 0.298 116.001 115.700 0.005 0.000 2.546 229 S HA 0.249 4.734 4.470 0.026 0.000 0.290 229 S C 0.893 175.522 174.600 0.047 0.000 1.262 229 S CA 0.567 58.805 58.200 0.064 0.000 1.083 229 S CB 0.560 63.792 63.200 0.054 0.000 0.859 229 S HN 0.664 nan 8.310 nan 0.000 0.495 230 F N 2.728 122.641 119.950 -0.062 0.000 2.293 230 F HA 0.240 4.781 4.527 0.025 0.000 0.297 230 F C 0.165 175.711 175.800 -0.423 0.000 1.089 230 F CA 0.791 58.642 58.000 -0.248 0.000 1.377 230 F CB 0.261 39.028 39.000 -0.389 0.000 1.051 230 F HN 0.475 nan 8.300 nan 0.000 0.511 231 F N -0.106 119.979 119.950 0.224 0.000 2.598 231 F HA 0.418 4.962 4.527 0.029 0.000 0.327 231 F C -0.006 175.841 175.800 0.079 0.000 1.057 231 F CA -1.317 56.767 58.000 0.140 0.000 0.957 231 F CB 0.964 40.075 39.000 0.184 0.000 1.278 231 F HN -0.496 nan 8.300 nan 0.000 0.484 232 K N 0.742 121.305 120.400 0.272 0.000 2.098 232 K HA 0.272 4.608 4.320 0.026 0.000 0.257 232 K C -0.664 176.105 176.600 0.281 0.000 0.999 232 K CA -0.883 55.515 56.287 0.186 0.000 0.924 232 K CB 0.409 32.953 32.500 0.072 0.000 1.028 232 K HN 0.398 nan 8.250 nan 0.000 0.466 233 N N 3.579 122.498 118.700 0.365 0.000 2.442 233 N HA 0.109 4.865 4.740 0.026 0.000 0.265 233 N C -2.338 173.319 175.510 0.244 0.000 1.138 233 N CA -1.142 52.062 53.050 0.258 0.000 0.956 233 N CB 0.475 39.077 38.487 0.191 0.000 1.067 233 N HN 0.381 nan 8.380 nan 0.000 0.474 234 P HA 0.094 nan 4.420 nan 0.000 0.275 234 P C -0.561 176.800 177.300 0.102 0.000 1.228 234 P CA -0.292 62.886 63.100 0.129 0.000 0.786 234 P CB 1.091 32.839 31.700 0.080 0.000 0.927 235 V N 4.140 124.118 119.914 0.106 0.000 2.328 235 V HA 0.213 4.348 4.120 0.026 0.000 0.278 235 V C 0.808 176.943 176.094 0.069 0.000 1.021 235 V CA -0.563 61.783 62.300 0.076 0.000 0.838 235 V CB 1.171 33.044 31.823 0.083 0.000 0.999 235 V HN 0.456 nan 8.190 nan 0.000 0.447 236 V N 2.637 122.581 119.914 0.050 0.000 2.850 236 V HA 0.793 4.928 4.120 0.026 0.000 0.315 236 V C 0.439 176.558 176.094 0.042 0.000 1.064 236 V CA -0.669 61.663 62.300 0.054 0.000 0.979 236 V CB 1.836 33.689 31.823 0.050 0.000 1.039 236 V HN 0.847 nan 8.190 nan 0.000 0.452 237 S N 2.048 117.776 115.700 0.046 0.000 2.573 237 S HA 0.430 4.916 4.470 0.026 0.000 0.277 237 S C 1.440 176.055 174.600 0.026 0.000 1.346 237 S CA 0.025 58.246 58.200 0.035 0.000 1.034 237 S CB 0.964 64.187 63.200 0.038 0.000 0.879 237 S HN 1.890 nan 8.310 nan 0.000 0.528 238 A N 1.467 124.298 122.820 0.018 0.000 1.986 238 A HA -0.160 4.175 4.320 0.026 0.000 0.220 238 A C 1.982 179.574 177.584 0.013 0.000 1.171 238 A CA 1.977 54.019 52.037 0.009 0.000 0.640 238 A CB -0.976 18.027 19.000 0.005 0.000 0.811 238 A HN 0.917 nan 8.150 nan 0.000 0.451 239 E N -0.803 119.409 120.200 0.021 0.000 2.028 239 E HA -0.073 4.292 4.350 0.026 0.000 0.190 239 E C 2.125 178.748 176.600 0.038 0.000 0.984 239 E CA 1.677 58.093 56.400 0.026 0.000 0.800 239 E CB -0.637 29.080 29.700 0.028 0.000 0.758 239 E HN 0.531 nan 8.360 nan 0.000 0.448 240 T N 0.759 115.342 114.554 0.048 0.000 2.803 240 T HA -0.190 4.176 4.350 0.026 0.000 0.269 240 T C 1.917 176.656 174.700 0.064 0.000 1.052 240 T CA 1.293 63.434 62.100 0.068 0.000 1.136 240 T CB -0.344 68.572 68.868 0.079 0.000 0.864 240 T HN 0.274 nan 8.240 nan 0.000 0.467 241 A N 1.644 124.487 122.820 0.038 0.000 1.930 241 A HA -0.071 4.265 4.320 0.026 0.000 0.217 241 A C 2.312 179.908 177.584 0.020 0.000 1.175 241 A CA 1.011 53.059 52.037 0.017 0.000 0.627 241 A CB -0.213 18.781 19.000 -0.011 0.000 0.815 241 A HN 0.209 nan 8.150 nan 0.000 0.443 242 K N 0.172 120.584 120.400 0.020 0.000 1.985 242 K HA -0.075 4.261 4.320 0.026 0.000 0.210 242 K C 2.297 178.916 176.600 0.031 0.000 1.047 242 K CA 1.492 57.788 56.287 0.015 0.000 0.932 242 K CB -1.116 31.392 32.500 0.013 0.000 0.716 242 K HN 0.413 nan 8.250 nan 0.000 0.439 243 A N 1.430 124.278 122.820 0.046 0.000 1.948 243 A HA -0.159 4.176 4.320 0.026 0.000 0.220 243 A C 2.316 179.960 177.584 0.099 0.000 1.177 243 A CA 1.481 53.554 52.037 0.060 0.000 0.636 243 A CB -0.609 18.433 19.000 0.070 0.000 0.815 243 A HN 0.273 nan 8.150 nan 0.000 0.449 244 L N -1.235 120.072 121.223 0.141 0.000 2.068 244 L HA 0.053 4.409 4.340 0.026 0.000 0.204 244 L C 2.358 179.383 176.870 0.259 0.000 1.076 244 L CA 0.862 55.863 54.840 0.268 0.000 0.753 244 L CB -0.129 42.081 42.059 0.252 0.000 0.910 244 L HN 0.376 nan 8.230 nan 0.000 0.439 245 L N -0.613 120.680 121.223 0.118 0.000 2.275 245 L HA -0.168 4.188 4.340 0.026 0.000 0.215 245 L C 2.693 179.588 176.870 0.042 0.000 1.119 245 L CA 1.106 55.985 54.840 0.064 0.000 0.790 245 L CB -0.326 41.723 42.059 -0.017 0.000 0.919 245 L HN 0.443 nan 8.230 nan 0.000 0.443 246 S N 0.233 115.945 115.700 0.021 0.000 2.344 246 S HA -0.306 4.180 4.470 0.026 0.000 0.217 246 S C 1.813 176.376 174.600 -0.061 0.000 1.033 246 S CA 1.387 59.576 58.200 -0.018 0.000 1.017 246 S CB -0.823 62.364 63.200 -0.022 0.000 0.941 246 S HN 0.602 nan 8.310 nan 0.000 0.430 247 Q N 0.495 120.213 119.800 -0.136 0.000 2.167 247 Q HA 0.028 4.384 4.340 0.026 0.000 0.202 247 Q C -0.108 175.594 176.000 -0.496 0.000 0.970 247 Q CA 0.834 56.410 55.803 -0.379 0.000 0.855 247 Q CB -0.469 27.916 28.738 -0.589 0.000 0.911 247 Q HN 0.649 nan 8.270 nan 0.000 0.438 248 F N 2.092 122.131 119.950 0.147 0.000 2.449 248 F HA 0.347 4.890 4.527 0.027 0.000 0.329 248 F C -1.796 174.067 175.800 0.105 0.000 1.245 248 F CA -2.845 55.296 58.000 0.235 0.000 1.193 248 F CB 1.244 40.524 39.000 0.467 0.000 1.425 248 F HN -0.076 nan 8.300 nan 0.000 0.544 249 P HA -0.163 nan 4.420 nan 0.000 0.215 249 P C 1.044 178.338 177.300 -0.010 0.000 1.153 249 P CA 1.654 64.783 63.100 0.047 0.000 0.853 249 P CB -0.079 31.639 31.700 0.030 0.000 0.788 250 T N -0.777 113.805 114.554 0.046 0.000 3.284 250 T HA 0.277 4.642 4.350 0.026 0.000 0.252 250 T C 1.078 175.549 174.700 -0.381 0.000 1.144 250 T CA 0.133 62.205 62.100 -0.046 0.000 1.021 250 T CB -0.705 68.231 68.868 0.114 0.000 0.984 250 T HN 0.169 nan 8.240 nan 0.000 0.545 251 A N 3.078 125.526 122.820 -0.619 0.000 2.484 251 A HA 0.415 4.751 4.320 0.026 0.000 0.268 251 A C -2.280 174.704 177.584 -1.000 0.000 1.114 251 A CA -1.298 49.867 52.037 -1.453 0.000 0.780 251 A CB -0.117 18.300 19.000 -0.972 0.000 1.061 251 A HN 0.153 nan 8.150 nan 0.000 0.505 252 P HA 0.207 nan 4.420 nan 0.000 0.267 252 P C -0.668 176.126 177.300 -0.842 0.000 1.205 252 P CA 0.191 62.839 63.100 -0.754 0.000 0.765 252 P CB 0.566 31.942 31.700 -0.540 0.000 0.828 253 N N 0.822 118.947 118.700 -0.958 0.000 2.396 253 N HA 0.457 5.213 4.740 0.026 0.000 0.275 253 N C -1.840 173.048 175.510 -1.037 0.000 1.218 253 N CA -0.860 51.659 53.050 -0.885 0.000 0.812 253 N CB 1.110 39.324 38.487 -0.454 0.000 1.592 253 N HN 0.124 nan 8.380 nan 0.000 0.480 254 Y N -0.706 119.518 120.300 -0.126 0.000 2.526 254 Y HA 0.472 5.038 4.550 0.027 0.000 0.328 254 Y C -2.507 173.337 175.900 -0.092 0.000 0.995 254 Y CA -2.418 55.616 58.100 -0.110 0.000 1.304 254 Y CB 1.492 39.881 38.460 -0.118 0.000 1.096 254 Y HN 0.427 nan 8.280 nan 0.000 0.499 255 P HA -0.012 nan 4.420 nan 0.000 0.263 255 P C -0.187 177.118 177.300 0.007 0.000 1.195 255 P CA 0.134 63.224 63.100 -0.016 0.000 0.762 255 P CB 0.712 32.394 31.700 -0.030 0.000 0.799 256 Q N 2.276 122.078 119.800 0.003 0.000 2.199 256 Q HA 0.529 4.884 4.340 0.026 0.000 0.232 256 Q C 1.372 177.374 176.000 0.003 0.000 0.969 256 Q CA -0.156 55.650 55.803 0.004 0.000 0.925 256 Q CB 0.620 29.362 28.738 0.007 0.000 1.198 256 Q HN 0.430 nan 8.270 nan 0.000 0.494 257 A N 1.318 124.141 122.820 0.005 0.000 1.837 257 A HA -0.204 4.132 4.320 0.026 0.000 0.216 257 A C 1.109 178.696 177.584 0.006 0.000 1.210 257 A CA 2.086 54.126 52.037 0.006 0.000 0.632 257 A CB -1.105 17.901 19.000 0.009 0.000 0.843 257 A HN 0.936 nan 8.150 nan 0.000 0.448 258 D N -0.909 119.497 120.400 0.010 0.000 2.389 258 D HA 0.159 4.815 4.640 0.026 0.000 0.250 258 D C 1.160 177.465 176.300 0.008 0.000 1.136 258 D CA 1.283 55.289 54.000 0.010 0.000 0.945 258 D CB -0.924 39.884 40.800 0.014 0.000 0.890 258 D HN 1.040 nan 8.370 nan 0.000 0.525 259 G N 0.318 109.121 108.800 0.005 0.000 2.284 259 G HA2 -0.365 3.611 3.960 0.026 0.000 0.247 259 G HA3 -0.365 3.611 3.960 0.026 0.000 0.247 259 G C 0.610 175.512 174.900 0.003 0.000 1.012 259 G CA 0.608 45.709 45.100 0.002 0.000 0.618 259 G HN 0.807 nan 8.290 nan 0.000 0.521 260 S N -0.712 114.994 115.700 0.009 0.000 2.612 260 S HA 0.585 5.070 4.470 0.026 0.000 0.253 260 S C 0.075 174.678 174.600 0.005 0.000 1.346 260 S CA 0.328 58.535 58.200 0.013 0.000 0.976 260 S CB 1.958 65.172 63.200 0.023 0.000 0.949 260 S HN 1.321 nan 8.310 nan 0.000 0.584 261 V N 0.769 120.687 119.914 0.006 0.000 2.668 261 V HA 0.471 4.607 4.120 0.026 0.000 0.304 261 V C -0.235 175.860 176.094 0.002 0.000 1.071 261 V CA -0.909 61.385 62.300 -0.009 0.000 0.894 261 V CB 1.733 33.534 31.823 -0.038 0.000 1.008 261 V HN 0.981 nan 8.190 nan 0.000 0.425 262 K N 4.481 124.894 120.400 0.023 0.000 2.205 262 K HA 0.700 5.036 4.320 0.026 0.000 0.279 262 K C -1.169 175.464 176.600 0.055 0.000 1.027 262 K CA -0.453 55.874 56.287 0.067 0.000 0.932 262 K CB 0.906 33.459 32.500 0.089 0.000 1.032 262 K HN 0.622 nan 8.250 nan 0.000 0.466 263 L N 2.417 123.662 121.223 0.037 0.000 2.334 263 L HA 0.516 4.872 4.340 0.026 0.000 0.270 263 L C -0.146 176.779 176.870 0.092 0.000 1.018 263 L CA -1.272 53.537 54.840 -0.051 0.000 0.811 263 L CB 1.852 43.852 42.059 -0.098 0.000 1.271 263 L HN 0.705 nan 8.230 nan 0.000 0.443 264 A N 0.964 123.823 122.820 0.065 0.000 2.415 264 A HA 0.533 4.868 4.320 0.026 0.000 0.309 264 A C 0.980 178.656 177.584 0.153 0.000 1.356 264 A CA 0.115 52.273 52.037 0.202 0.000 0.998 264 A CB 0.643 19.769 19.000 0.210 0.000 1.145 264 A HN 0.928 nan 8.150 nan 0.000 0.545 265 A N 3.202 126.107 122.820 0.142 0.000 1.908 265 A HA -0.011 4.325 4.320 0.026 0.000 0.218 265 A C 2.246 179.903 177.584 0.122 0.000 1.181 265 A CA 2.278 54.377 52.037 0.102 0.000 0.627 265 A CB -1.053 18.037 19.000 0.150 0.000 0.818 265 A HN 1.239 nan 8.150 nan 0.000 0.445 266 G N -1.853 107.050 108.800 0.172 0.000 2.442 266 G HA2 -0.303 3.673 3.960 0.026 0.000 0.219 266 G HA3 -0.303 3.673 3.960 0.026 0.000 0.219 266 G C 1.394 176.377 174.900 0.138 0.000 1.141 266 G CA 1.125 46.321 45.100 0.159 0.000 0.763 266 G HN 0.728 nan 8.290 nan 0.000 0.554 267 W N 1.043 122.325 121.300 -0.029 0.000 2.379 267 W HA 0.064 4.739 4.660 0.025 0.000 0.307 267 W C 2.345 178.774 176.519 -0.149 0.000 1.200 267 W CA 1.064 58.364 57.345 -0.074 0.000 1.297 267 W CB -0.247 29.155 29.460 -0.096 0.000 1.140 267 W HN 0.114 nan 8.180 nan 0.000 0.507 268 L N 0.301 121.521 121.223 -0.005 0.000 2.042 268 L HA -0.264 4.092 4.340 0.026 0.000 0.210 268 L C 2.371 179.132 176.870 -0.182 0.000 1.076 268 L CA 1.527 56.139 54.840 -0.380 0.000 0.749 268 L CB -0.860 40.940 42.059 -0.432 0.000 0.893 268 L HN 0.061 nan 8.230 nan 0.000 0.432 269 I N -0.409 120.102 120.570 -0.098 0.000 2.202 269 I HA -0.275 3.910 4.170 0.026 0.000 0.242 269 I C 2.304 178.369 176.117 -0.086 0.000 1.091 269 I CA 1.272 62.542 61.300 -0.050 0.000 1.368 269 I CB -0.391 37.622 38.000 0.021 0.000 1.058 269 I HN 0.271 nan 8.210 nan 0.000 0.410 270 D N 0.698 121.019 120.400 -0.131 0.000 2.123 270 D HA -0.217 4.439 4.640 0.026 0.000 0.196 270 D C 2.156 178.305 176.300 -0.252 0.000 0.992 270 D CA 1.384 55.282 54.000 -0.170 0.000 0.833 270 D CB -0.026 40.665 40.800 -0.182 0.000 0.954 270 D HN 0.163 nan 8.370 nan 0.000 0.455 271 Q N -0.619 118.929 119.800 -0.419 0.000 2.364 271 Q HA -0.048 4.307 4.340 0.026 0.000 0.209 271 Q C 1.878 177.757 176.000 -0.202 0.000 0.977 271 Q CA 0.454 56.009 55.803 -0.413 0.000 0.885 271 Q CB -0.531 27.814 28.738 -0.654 0.000 0.941 271 Q HN 0.411 nan 8.270 nan 0.000 0.464 272 C N 0.289 119.512 119.300 -0.130 0.000 2.613 272 C HA 0.097 4.573 4.460 0.026 0.000 0.273 272 C C 1.093 176.039 174.990 -0.073 0.000 1.304 272 C CA -0.419 58.541 59.018 -0.096 0.000 1.702 272 C CB -1.206 26.502 27.740 -0.054 0.000 1.792 272 C HN 0.547 nan 8.230 nan 0.000 0.588 273 Q N -0.482 119.265 119.800 -0.090 0.000 2.475 273 Q HA -0.215 4.140 4.340 0.026 0.000 0.280 273 Q C 0.402 176.371 176.000 -0.052 0.000 1.234 273 Q CA 0.555 56.317 55.803 -0.068 0.000 0.873 273 Q CB -1.592 27.114 28.738 -0.053 0.000 1.256 273 Q HN 0.736 nan 8.270 nan 0.000 0.475 274 L N -0.573 120.618 121.223 -0.054 0.000 2.567 274 L HA 0.151 4.506 4.340 0.026 0.000 0.225 274 L C 0.769 177.608 176.870 -0.053 0.000 1.119 274 L CA -0.073 54.735 54.840 -0.053 0.000 0.871 274 L CB 0.020 42.055 42.059 -0.039 0.000 1.036 274 L HN 0.093 nan 8.230 nan 0.000 0.459 275 K N 0.630 121.000 120.400 -0.049 0.000 2.484 275 K HA 0.121 4.457 4.320 0.026 0.000 0.280 275 K C 1.208 177.780 176.600 -0.048 0.000 1.013 275 K CA 0.861 57.120 56.287 -0.047 0.000 1.029 275 K CB 0.347 32.812 32.500 -0.058 0.000 0.902 275 K HN 0.240 nan 8.250 nan 0.000 0.481 276 G N 2.855 111.632 108.800 -0.040 0.000 2.234 276 G HA2 -0.339 3.637 3.960 0.026 0.000 0.260 276 G HA3 -0.339 3.637 3.960 0.026 0.000 0.260 276 G C 0.241 175.117 174.900 -0.039 0.000 0.987 276 G CA 0.257 45.337 45.100 -0.034 0.000 0.625 276 G HN 0.616 nan 8.290 nan 0.000 0.532 277 M N 1.861 121.425 119.600 -0.061 0.000 2.248 277 M HA 0.414 4.909 4.480 0.026 0.000 0.345 277 M C 0.625 176.875 176.300 -0.083 0.000 1.243 277 M CA 0.446 55.690 55.300 -0.094 0.000 1.090 277 M CB 0.298 32.792 32.600 -0.176 0.000 1.683 277 M HN 0.510 nan 8.290 nan 0.000 0.450 278 Q N 3.876 123.633 119.800 -0.071 0.000 2.397 278 Q HA 0.686 5.041 4.340 0.026 0.000 0.275 278 Q C -1.786 174.190 176.000 -0.041 0.000 1.090 278 Q CA -1.057 54.718 55.803 -0.046 0.000 0.809 278 Q CB 2.176 30.902 28.738 -0.020 0.000 1.362 278 Q HN 0.640 nan 8.270 nan 0.000 0.431 279 I N 1.915 122.469 120.570 -0.027 0.000 2.478 279 I HA 0.536 4.722 4.170 0.026 0.000 0.287 279 I C 0.688 176.805 176.117 -0.001 0.000 1.042 279 I CA 0.813 62.110 61.300 -0.005 0.000 1.067 279 I CB 1.453 39.459 38.000 0.009 0.000 1.233 279 I HN 1.034 nan 8.210 nan 0.000 0.431 280 G N 4.844 113.647 108.800 0.005 0.000 2.596 280 G HA2 -0.242 3.734 3.960 0.026 0.000 0.295 280 G HA3 -0.242 3.734 3.960 0.026 0.000 0.295 280 G C 0.870 175.772 174.900 0.002 0.000 1.240 280 G CA 0.225 45.327 45.100 0.003 0.000 0.985 280 G HN 1.131 nan 8.290 nan 0.000 0.555 281 G N 0.544 109.346 108.800 0.002 0.000 3.088 281 G HA2 0.636 4.611 3.960 0.026 0.000 0.212 281 G HA3 0.636 4.611 3.960 0.026 0.000 0.212 281 G C 0.496 175.410 174.900 0.023 0.000 1.173 281 G CA 1.436 46.542 45.100 0.009 0.000 0.779 281 G HN 1.749 nan 8.290 nan 0.000 0.540 282 A N -0.364 122.466 122.820 0.017 0.000 2.320 282 A HA 0.949 5.285 4.320 0.026 0.000 0.334 282 A C -0.093 177.498 177.584 0.012 0.000 1.147 282 A CA 0.054 52.111 52.037 0.034 0.000 0.820 282 A CB 1.626 20.633 19.000 0.012 0.000 1.218 282 A HN 1.139 nan 8.150 nan 0.000 0.482 283 A N 0.412 123.245 122.820 0.023 0.000 2.609 283 A HA 0.634 4.969 4.320 0.026 0.000 0.291 283 A C -1.148 176.447 177.584 0.018 0.000 1.096 283 A CA -0.443 51.597 52.037 0.005 0.000 0.684 283 A CB 0.813 19.822 19.000 0.014 0.000 1.282 283 A HN 1.238 nan 8.150 nan 0.000 0.412 284 V N 2.465 122.383 119.914 0.006 0.000 2.408 284 V HA 0.183 4.319 4.120 0.026 0.000 0.267 284 V C 0.471 176.610 176.094 0.074 0.000 1.047 284 V CA -0.125 62.196 62.300 0.034 0.000 0.937 284 V CB 0.256 32.081 31.823 0.003 0.000 0.999 284 V HN 0.894 nan 8.190 nan 0.000 0.472 285 H N 5.238 124.304 119.070 -0.006 0.000 3.125 285 H HA 0.048 4.621 4.556 0.029 0.000 0.310 285 H C 1.388 176.713 175.328 -0.005 0.000 0.980 285 H CA 0.665 56.708 56.048 -0.009 0.000 1.422 285 H CB 0.472 30.228 29.762 -0.010 0.000 1.432 285 H HN 0.520 nan 8.280 nan 0.000 0.577 286 R N 2.870 123.151 120.500 -0.365 0.000 2.235 286 R HA -0.102 4.253 4.340 0.026 0.000 0.213 286 R C 1.004 177.098 176.300 -0.343 0.000 1.059 286 R CA 1.001 56.927 56.100 -0.290 0.000 0.997 286 R CB 0.264 30.444 30.300 -0.200 0.000 0.884 286 R HN 0.612 nan 8.270 nan 0.000 0.462 287 Q N -0.546 118.864 119.800 -0.649 0.000 2.408 287 Q HA 0.143 4.499 4.340 0.026 0.000 0.205 287 Q C -0.137 175.812 176.000 -0.084 0.000 0.919 287 Q CA 0.541 56.159 55.803 -0.308 0.000 0.932 287 Q CB 0.874 29.467 28.738 -0.241 0.000 1.058 287 Q HN -0.052 nan 8.270 nan 0.000 0.517 288 Q N -1.413 118.373 119.800 -0.023 0.000 2.821 288 Q HA 0.345 4.701 4.340 0.026 0.000 0.217 288 Q C -0.676 175.403 176.000 0.130 0.000 0.775 288 Q CA 0.102 55.971 55.803 0.110 0.000 0.930 288 Q CB 0.919 29.771 28.738 0.189 0.000 1.511 288 Q HN 0.145 nan 8.270 nan 0.000 0.457 289 A N 2.748 125.620 122.820 0.086 0.000 2.125 289 A HA -0.130 4.205 4.320 0.026 0.000 0.219 289 A C 1.462 179.139 177.584 0.154 0.000 1.156 289 A CA 1.043 53.135 52.037 0.092 0.000 0.671 289 A CB -0.029 18.997 19.000 0.043 0.000 0.794 289 A HN 0.543 nan 8.150 nan 0.000 0.459 290 L N -0.476 120.854 121.223 0.179 0.000 2.376 290 L HA 0.084 4.439 4.340 0.026 0.000 0.219 290 L C 0.465 177.476 176.870 0.235 0.000 1.133 290 L CA 0.988 55.975 54.840 0.245 0.000 0.816 290 L CB -0.140 42.050 42.059 0.218 0.000 0.933 290 L HN 0.096 nan 8.230 nan 0.000 0.449 291 V N 1.800 121.823 119.914 0.180 0.000 2.364 291 V HA 0.216 4.352 4.120 0.026 0.000 0.272 291 V C 0.269 176.429 176.094 0.110 0.000 1.036 291 V CA -0.678 61.702 62.300 0.133 0.000 0.880 291 V CB 1.160 33.016 31.823 0.056 0.000 0.991 291 V HN 0.017 nan 8.190 nan 0.000 0.460 292 L N 6.641 127.929 121.223 0.109 0.000 2.326 292 L HA 0.635 4.990 4.340 0.026 0.000 0.278 292 L C -0.062 176.819 176.870 0.018 0.000 1.092 292 L CA -0.293 54.578 54.840 0.052 0.000 0.810 292 L CB 1.265 43.245 42.059 -0.130 0.000 1.153 292 L HN 0.644 nan 8.230 nan 0.000 0.439 293 I N -0.561 120.018 120.570 0.015 0.000 2.892 293 I HA 0.482 4.668 4.170 0.026 0.000 0.306 293 I C -0.469 175.700 176.117 0.086 0.000 1.078 293 I CA -0.887 60.360 61.300 -0.088 0.000 1.032 293 I CB 2.110 40.038 38.000 -0.121 0.000 1.229 293 I HN 0.422 nan 8.210 nan 0.000 0.435 294 N N 3.228 121.964 118.700 0.060 0.000 2.602 294 N HA 0.098 4.854 4.740 0.026 0.000 0.238 294 N C 0.277 175.813 175.510 0.043 0.000 1.084 294 N CA 0.220 53.357 53.050 0.145 0.000 0.952 294 N CB 0.770 39.366 38.487 0.181 0.000 1.244 294 N HN 0.890 nan 8.380 nan 0.000 0.512 295 E N 1.552 121.776 120.200 0.040 0.000 2.230 295 E HA -0.060 4.305 4.350 0.026 0.000 0.192 295 E C -0.767 175.842 176.600 0.014 0.000 0.987 295 E CA 0.479 56.891 56.400 0.020 0.000 0.841 295 E CB 0.358 30.072 29.700 0.024 0.000 0.783 295 E HN 0.495 nan 8.360 nan 0.000 0.481 296 D N -0.149 120.261 120.400 0.017 0.000 2.312 296 D HA 0.057 4.712 4.640 0.026 0.000 0.229 296 D C -1.366 174.939 176.300 0.007 0.000 1.337 296 D CA -0.356 53.649 54.000 0.008 0.000 0.964 296 D CB -0.285 40.518 40.800 0.005 0.000 1.456 296 D HN 0.049 nan 8.370 nan 0.000 0.547 297 N N 1.467 120.170 118.700 0.004 0.000 2.689 297 N HA -0.197 4.559 4.740 0.026 0.000 0.263 297 N C -0.167 175.340 175.510 -0.005 0.000 0.987 297 N CA 1.050 54.098 53.050 -0.004 0.000 0.782 297 N CB -0.714 37.767 38.487 -0.010 0.000 0.903 297 N HN 0.534 nan 8.380 nan 0.000 0.547 298 A N 0.686 123.512 122.820 0.010 0.000 2.511 298 A HA 0.203 4.539 4.320 0.026 0.000 0.242 298 A C 0.831 178.391 177.584 -0.039 0.000 1.069 298 A CA 0.234 52.272 52.037 0.001 0.000 0.763 298 A CB 0.688 19.714 19.000 0.042 0.000 1.001 298 A HN 0.146 nan 8.150 nan 0.000 0.498 299 K N 1.508 121.878 120.400 -0.050 0.000 2.098 299 K HA 0.244 4.579 4.320 0.026 0.000 0.261 299 K C 1.595 178.140 176.600 -0.092 0.000 0.987 299 K CA 0.351 56.594 56.287 -0.074 0.000 0.916 299 K CB 1.449 33.931 32.500 -0.030 0.000 1.039 299 K HN 0.850 nan 8.250 nan 0.000 0.455 300 S N 1.171 116.811 115.700 -0.099 0.000 2.387 300 S HA -0.208 4.277 4.470 0.026 0.000 0.230 300 S C 1.330 175.881 174.600 -0.082 0.000 1.035 300 S CA 1.523 59.662 58.200 -0.103 0.000 1.014 300 S CB -0.267 62.973 63.200 0.067 0.000 0.836 300 S HN 0.689 nan 8.310 nan 0.000 0.466 301 E N 1.901 122.095 120.200 -0.010 0.000 2.204 301 E HA -0.210 4.155 4.350 0.026 0.000 0.195 301 E C 1.038 177.628 176.600 -0.016 0.000 0.990 301 E CA 1.385 57.785 56.400 -0.001 0.000 0.821 301 E CB -0.643 29.071 29.700 0.023 0.000 0.750 301 E HN 0.507 nan 8.360 nan 0.000 0.477 302 D N 1.386 121.766 120.400 -0.034 0.000 2.117 302 D HA -0.089 4.567 4.640 0.026 0.000 0.198 302 D C 2.268 178.533 176.300 -0.059 0.000 0.982 302 D CA 1.136 55.118 54.000 -0.030 0.000 0.828 302 D CB -0.203 40.580 40.800 -0.028 0.000 0.967 302 D HN 0.107 nan 8.370 nan 0.000 0.464 303 V N 0.739 120.575 119.914 -0.130 0.000 2.343 303 V HA -0.183 3.952 4.120 0.026 0.000 0.247 303 V C 2.655 178.651 176.094 -0.163 0.000 1.051 303 V CA 0.953 63.118 62.300 -0.225 0.000 1.036 303 V CB -0.470 31.082 31.823 -0.452 0.000 0.654 303 V HN 0.049 nan 8.190 nan 0.000 0.451 304 V N -0.330 119.540 119.914 -0.074 0.000 2.295 304 V HA -0.308 3.828 4.120 0.026 0.000 0.246 304 V C 2.462 178.645 176.094 0.149 0.000 1.049 304 V CA 2.089 64.439 62.300 0.084 0.000 1.024 304 V CB -0.678 31.202 31.823 0.094 0.000 0.648 304 V HN 0.576 nan 8.190 nan 0.000 0.447 305 Q N -0.898 118.961 119.800 0.098 0.000 2.167 305 Q HA -0.158 4.197 4.340 0.026 0.000 0.202 305 Q C 2.197 178.314 176.000 0.195 0.000 0.970 305 Q CA 1.266 57.161 55.803 0.153 0.000 0.855 305 Q CB -0.207 28.587 28.738 0.094 0.000 0.911 305 Q HN 0.518 nan 8.270 nan 0.000 0.438 306 L N 0.522 121.796 121.223 0.084 0.000 2.056 306 L HA -0.063 4.293 4.340 0.026 0.000 0.207 306 L C 2.116 179.040 176.870 0.091 0.000 1.078 306 L CA 1.887 56.751 54.840 0.040 0.000 0.749 306 L CB -0.706 41.315 42.059 -0.064 0.000 0.901 306 L HN 0.097 nan 8.230 nan 0.000 0.433 307 A N -1.194 121.666 122.820 0.067 0.000 1.902 307 A HA -0.302 4.033 4.320 0.026 0.000 0.217 307 A C 2.279 180.108 177.584 0.410 0.000 1.181 307 A CA 1.786 53.962 52.037 0.232 0.000 0.623 307 A CB -1.085 18.046 19.000 0.218 0.000 0.818 307 A HN 0.741 nan 8.150 nan 0.000 0.443 308 H N -1.223 118.010 119.070 0.272 0.000 2.290 308 H HA -0.244 4.327 4.556 0.026 0.000 0.298 308 H C 1.936 177.401 175.328 0.229 0.000 1.087 308 H CA 2.433 58.630 56.048 0.247 0.000 1.291 308 H CB -0.558 29.320 29.762 0.194 0.000 1.369 308 H HN 0.756 nan 8.280 nan 0.000 0.492 309 H N -0.753 118.349 119.070 0.055 0.000 2.290 309 H HA -0.126 4.446 4.556 0.027 0.000 0.298 309 H C 2.279 177.572 175.328 -0.057 0.000 1.087 309 H CA 2.050 58.086 56.048 -0.020 0.000 1.291 309 H CB -0.155 29.645 29.762 0.065 0.000 1.369 309 H HN 0.245 nan 8.280 nan 0.000 0.492 310 V N 0.935 121.006 119.914 0.261 0.000 2.287 310 V HA -0.301 3.835 4.120 0.026 0.000 0.248 310 V C 2.641 178.712 176.094 -0.038 0.000 1.053 310 V CA 2.314 64.700 62.300 0.143 0.000 1.027 310 V CB -0.672 31.272 31.823 0.201 0.000 0.646 310 V HN 0.438 nan 8.190 nan 0.000 0.447 311 R N -0.568 119.897 120.500 -0.059 0.000 2.081 311 R HA -0.191 4.165 4.340 0.026 0.000 0.235 311 R C 2.455 178.616 176.300 -0.231 0.000 1.131 311 R CA 1.594 57.574 56.100 -0.200 0.000 0.960 311 R CB -0.211 30.089 30.300 -0.000 0.000 0.856 311 R HN 0.462 nan 8.270 nan 0.000 0.436 312 Q N 0.525 120.207 119.800 -0.196 0.000 2.050 312 Q HA -0.138 4.218 4.340 0.026 0.000 0.202 312 Q C 1.986 177.834 176.000 -0.253 0.000 0.980 312 Q CA 1.314 56.996 55.803 -0.201 0.000 0.840 312 Q CB -0.106 28.473 28.738 -0.265 0.000 0.898 312 Q HN 0.247 nan 8.270 nan 0.000 0.424 313 K N 0.208 120.490 120.400 -0.198 0.000 2.026 313 K HA -0.066 4.269 4.320 0.026 0.000 0.208 313 K C 2.217 178.689 176.600 -0.213 0.000 1.048 313 K CA 0.846 57.034 56.287 -0.165 0.000 0.929 313 K CB -0.630 31.845 32.500 -0.042 0.000 0.713 313 K HN 0.080 nan 8.250 nan 0.000 0.439 314 V N 0.749 120.531 119.914 -0.221 0.000 2.490 314 V HA -0.162 3.974 4.120 0.026 0.000 0.250 314 V C 2.428 178.279 176.094 -0.405 0.000 1.061 314 V CA 2.077 64.266 62.300 -0.184 0.000 1.064 314 V CB -0.953 30.751 31.823 -0.199 0.000 0.670 314 V HN 0.421 nan 8.190 nan 0.000 0.461 315 G N -0.259 108.050 108.800 -0.818 0.000 2.402 315 G HA2 -0.167 3.809 3.960 0.026 0.000 0.216 315 G HA3 -0.167 3.809 3.960 0.026 0.000 0.216 315 G C 1.458 175.946 174.900 -0.685 0.000 1.162 315 G CA 0.502 44.647 45.100 -1.593 0.000 0.777 315 G HN 0.502 nan 8.290 nan 0.000 0.539 316 E N 0.549 120.532 120.200 -0.362 0.000 2.072 316 E HA -0.065 4.300 4.350 0.026 0.000 0.191 316 E C 2.216 178.717 176.600 -0.166 0.000 0.985 316 E CA 0.851 57.171 56.400 -0.132 0.000 0.801 316 E CB -0.193 29.448 29.700 -0.098 0.000 0.750 316 E HN 0.500 nan 8.360 nan 0.000 0.452 317 K N -0.316 119.909 120.400 -0.292 0.000 2.044 317 K HA -0.025 4.310 4.320 0.026 0.000 0.204 317 K C 1.371 177.644 176.600 -0.545 0.000 1.049 317 K CA 0.888 56.887 56.287 -0.481 0.000 0.945 317 K CB 0.068 32.093 32.500 -0.791 0.000 0.724 317 K HN 0.006 nan 8.250 nan 0.000 0.440 318 F N 0.101 119.938 119.950 -0.187 0.000 2.706 318 F HA 0.235 4.777 4.527 0.026 0.000 0.308 318 F C 0.296 176.048 175.800 -0.079 0.000 1.095 318 F CA -0.398 57.525 58.000 -0.128 0.000 1.244 318 F CB 0.046 38.913 39.000 -0.222 0.000 1.063 318 F HN 0.071 nan 8.300 nan 0.000 0.582 319 N N 1.075 119.770 118.700 -0.009 0.000 2.727 319 N HA -0.184 4.572 4.740 0.026 0.000 0.249 319 N C -1.356 174.163 175.510 0.015 0.000 1.048 319 N CA 0.322 53.407 53.050 0.059 0.000 0.714 319 N CB -1.103 37.508 38.487 0.207 0.000 0.959 319 N HN 0.016 nan 8.380 nan 0.000 0.544 320 V N 0.984 120.735 119.914 -0.271 0.000 2.444 320 V HA 0.473 4.609 4.120 0.026 0.000 0.294 320 V C -0.286 175.504 176.094 -0.507 0.000 1.022 320 V CA -0.605 61.591 62.300 -0.173 0.000 0.850 320 V CB 0.994 32.764 31.823 -0.088 0.000 0.992 320 V HN 0.263 nan 8.190 nan 0.000 0.426 321 W N 5.550 126.855 121.300 0.007 0.000 2.291 321 W HA 0.625 5.300 4.660 0.026 0.000 0.312 321 W C -0.097 176.399 176.519 -0.039 0.000 1.061 321 W CA -0.575 56.758 57.345 -0.020 0.000 1.296 321 W CB 0.833 30.294 29.460 0.002 0.000 1.223 321 W HN 0.339 nan 8.180 nan 0.000 0.421 322 L N 3.997 125.187 121.223 -0.055 0.000 2.416 322 L HA 0.182 4.538 4.340 0.026 0.000 0.272 322 L C 0.520 177.453 176.870 0.104 0.000 1.161 322 L CA 0.063 54.826 54.840 -0.128 0.000 0.845 322 L CB 0.386 42.020 42.059 -0.709 0.000 1.119 322 L HN 0.384 nan 8.230 nan 0.000 0.464 323 E N 4.278 124.616 120.200 0.230 0.000 2.158 323 E HA 0.341 4.707 4.350 0.026 0.000 0.271 323 E C -2.424 174.391 176.600 0.358 0.000 0.911 323 E CA -2.135 54.420 56.400 0.258 0.000 0.767 323 E CB 1.530 31.317 29.700 0.145 0.000 1.120 323 E HN 0.313 nan 8.360 nan 0.000 0.405 324 P HA -0.068 nan 4.420 nan 0.000 0.268 324 P C 0.174 177.396 177.300 -0.130 0.000 1.205 324 P CA 0.278 63.371 63.100 -0.012 0.000 0.771 324 P CB 0.700 32.239 31.700 -0.269 0.000 0.858 325 E N 1.856 121.929 120.200 -0.212 0.000 2.431 325 E HA 0.057 4.422 4.350 0.026 0.000 0.200 325 E C -0.218 176.240 176.600 -0.236 0.000 0.995 325 E CA 0.202 56.485 56.400 -0.194 0.000 0.915 325 E CB 0.397 30.000 29.700 -0.162 0.000 0.930 325 E HN 0.131 nan 8.360 nan 0.000 0.496 326 V N 3.175 122.878 119.914 -0.351 0.000 2.649 326 V HA 0.172 4.308 4.120 0.026 0.000 0.292 326 V C 0.280 176.331 176.094 -0.071 0.000 1.055 326 V CA -0.447 61.698 62.300 -0.258 0.000 1.023 326 V CB 1.221 32.768 31.823 -0.460 0.000 0.992 326 V HN 0.177 nan 8.190 nan 0.000 0.480 327 R N 3.611 124.088 120.500 -0.037 0.000 2.267 327 R HA 0.339 4.694 4.340 0.026 0.000 0.319 327 R C -1.018 175.373 176.300 0.151 0.000 1.067 327 R CA -0.286 55.820 56.100 0.009 0.000 0.936 327 R CB 0.043 30.303 30.300 -0.067 0.000 1.006 327 R HN 0.394 nan 8.270 nan 0.000 0.452 328 F N 3.685 123.548 119.950 -0.144 0.000 2.404 328 F HA 0.295 4.838 4.527 0.026 0.000 0.358 328 F C 0.636 176.379 175.800 -0.096 0.000 1.120 328 F CA -1.336 56.596 58.000 -0.112 0.000 1.144 328 F CB 0.726 39.702 39.000 -0.040 0.000 1.133 328 F HN 0.193 nan 8.300 nan 0.000 0.495 329 I N 3.878 124.436 120.570 -0.020 0.000 2.297 329 I HA 0.304 4.489 4.170 0.026 0.000 0.291 329 I C 0.850 177.054 176.117 0.145 0.000 1.033 329 I CA -0.393 60.909 61.300 0.005 0.000 1.253 329 I CB 0.371 38.243 38.000 -0.213 0.000 1.396 329 I HN 0.539 nan 8.210 nan 0.000 0.476 330 G N 4.009 112.914 108.800 0.174 0.000 2.563 330 G HA2 0.400 4.376 3.960 0.026 0.000 0.283 330 G HA3 0.400 4.376 3.960 0.026 0.000 0.283 330 G C 0.952 175.986 174.900 0.222 0.000 1.309 330 G CA 0.123 45.320 45.100 0.161 0.000 1.022 330 G HN 0.670 nan 8.290 nan 0.000 0.501 331 A N -0.896 121.997 122.820 0.123 0.000 1.972 331 A HA 0.068 4.403 4.320 0.026 0.000 0.219 331 A C 2.166 179.738 177.584 -0.020 0.000 1.169 331 A CA 2.164 54.242 52.037 0.068 0.000 0.635 331 A CB -0.187 18.802 19.000 -0.019 0.000 0.810 331 A HN 0.480 nan 8.150 nan 0.000 0.446 332 S N -1.595 114.122 115.700 0.030 0.000 2.578 332 S HA 0.514 5.000 4.470 0.026 0.000 0.231 332 S C 0.510 175.191 174.600 0.134 0.000 0.994 332 S CA 0.342 58.527 58.200 -0.026 0.000 0.956 332 S CB 0.437 63.619 63.200 -0.031 0.000 0.870 332 S HN 1.369 nan 8.310 nan 0.000 0.494 333 G N 1.401 110.382 108.800 0.301 0.000 2.369 333 G HA2 0.102 4.077 3.960 0.026 0.000 0.295 333 G HA3 0.102 4.077 3.960 0.026 0.000 0.295 333 G C -1.464 173.550 174.900 0.189 0.000 1.298 333 G CA -1.062 44.220 45.100 0.303 0.000 0.940 333 G HN 0.153 nan 8.290 nan 0.000 0.536 334 E N -0.676 119.600 120.200 0.126 0.000 2.414 334 E HA 0.398 4.764 4.350 0.026 0.000 0.263 334 E C 0.737 177.389 176.600 0.087 0.000 1.000 334 E CA 0.058 56.509 56.400 0.085 0.000 0.914 334 E CB 0.793 30.521 29.700 0.046 0.000 0.948 334 E HN 1.176 nan 8.360 nan 0.000 0.444 335 V N 0.807 120.779 119.914 0.096 0.000 3.158 335 V HA 0.468 4.604 4.120 0.026 0.000 0.315 335 V C -0.087 176.030 176.094 0.039 0.000 1.148 335 V CA -1.030 61.319 62.300 0.082 0.000 1.042 335 V CB 1.616 33.506 31.823 0.112 0.000 1.101 335 V HN 0.606 nan 8.190 nan 0.000 0.448 336 S N 0.899 116.608 115.700 0.015 0.000 2.443 336 S HA 0.461 4.947 4.470 0.026 0.000 0.284 336 S C 1.293 175.814 174.600 -0.131 0.000 1.206 336 S CA 0.098 58.273 58.200 -0.043 0.000 1.074 336 S CB 0.269 63.461 63.200 -0.013 0.000 0.963 336 S HN 1.547 nan 8.310 nan 0.000 0.501 337 A N 5.785 128.391 122.820 -0.355 0.000 1.858 337 A HA -0.040 4.296 4.320 0.026 0.000 0.216 337 A C 2.187 179.509 177.584 -0.437 0.000 1.190 337 A CA 1.871 53.354 52.037 -0.923 0.000 0.617 337 A CB -1.099 17.148 19.000 -1.255 0.000 0.827 337 A HN 0.762 nan 8.150 nan 0.000 0.443 338 V N 0.307 120.107 119.914 -0.190 0.000 2.252 338 V HA -0.283 3.852 4.120 0.026 0.000 0.249 338 V C 2.677 178.796 176.094 0.041 0.000 1.056 338 V CA 2.366 64.666 62.300 0.000 0.000 1.022 338 V CB -0.717 31.125 31.823 0.032 0.000 0.641 338 V HN 0.676 nan 8.190 nan 0.000 0.445 339 E N 0.054 120.261 120.200 0.011 0.000 2.085 339 E HA -0.233 4.133 4.350 0.026 0.000 0.194 339 E C 2.253 178.902 176.600 0.081 0.000 0.994 339 E CA 2.112 58.538 56.400 0.042 0.000 0.801 339 E CB -0.227 29.489 29.700 0.026 0.000 0.743 339 E HN 0.646 nan 8.360 nan 0.000 0.453 340 T N 1.531 116.138 114.554 0.088 0.000 2.788 340 T HA -0.126 4.240 4.350 0.026 0.000 0.268 340 T C 1.848 176.691 174.700 0.238 0.000 1.044 340 T CA 1.466 63.677 62.100 0.186 0.000 1.139 340 T CB -0.244 68.836 68.868 0.354 0.000 0.867 340 T HN 0.436 nan 8.240 nan 0.000 0.454 341 I N -0.856 119.870 120.570 0.260 0.000 3.861 341 I HA 0.360 4.546 4.170 0.026 0.000 0.329 341 I C 0.434 176.800 176.117 0.416 0.000 1.321 341 I CA -0.468 61.052 61.300 0.365 0.000 1.126 341 I CB 0.022 38.295 38.000 0.455 0.000 1.018 341 I HN -0.102 nan 8.210 nan 0.000 0.407 342 S N 0.000 115.873 115.700 0.289 0.000 2.498 342 S HA 0.000 4.486 4.470 0.026 0.000 0.327 342 S CA 0.000 58.367 58.200 0.278 0.000 1.107 342 S CB 0.000 63.284 63.200 0.140 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517