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 3hv7_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIXXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.383 176.300 0.139 0.000 0.893 5 R CA 0.000 56.179 56.100 0.132 0.000 0.921 5 R CB 0.000 30.383 30.300 0.138 0.000 0.687 6 P HA 0.177 nan 4.420 nan 0.000 0.271 6 P C -0.608 176.777 177.300 0.142 0.000 1.244 6 P CA -0.144 62.977 63.100 0.035 0.000 0.793 6 P CB 0.544 32.159 31.700 -0.142 0.000 0.984 7 T N 0.824 115.409 114.554 0.052 0.000 2.845 7 T HA 0.416 5.217 4.350 0.751 0.000 0.288 7 T C -0.097 174.658 174.700 0.091 0.000 0.980 7 T CA 0.101 62.286 62.100 0.141 0.000 1.071 7 T CB 0.088 69.000 68.868 0.073 0.000 0.941 7 T HN 0.146 nan 8.240 nan 0.000 0.487 8 F N 2.022 122.009 119.950 0.062 0.000 2.497 8 F HA 0.655 5.631 4.527 0.749 0.000 0.331 8 F C -0.102 175.808 175.800 0.184 0.000 1.060 8 F CA -1.128 56.918 58.000 0.077 0.000 0.989 8 F CB 1.309 40.329 39.000 0.034 0.000 1.245 8 F HN 0.626 nan 8.300 nan 0.000 0.486 9 Y N -0.106 120.298 120.300 0.173 0.000 2.534 9 Y HA 0.719 5.720 4.550 0.751 0.000 0.345 9 Y C -1.067 174.932 175.900 0.165 0.000 1.031 9 Y CA -1.636 56.545 58.100 0.134 0.000 1.022 9 Y CB 1.330 39.831 38.460 0.069 0.000 1.292 9 Y HN 0.676 nan 8.280 nan 0.000 0.459 10 R N 2.681 123.258 120.500 0.129 0.000 2.856 10 R HA 0.831 5.621 4.340 0.751 0.000 0.258 10 R C -1.489 174.876 176.300 0.108 0.000 1.066 10 R CA -0.893 55.247 56.100 0.067 0.000 1.045 10 R CB 2.405 32.775 30.300 0.117 0.000 1.178 10 R HN 0.965 nan 8.270 nan 0.000 0.499 11 Q N 0.220 120.094 119.800 0.123 0.000 2.666 11 Q HA 0.129 4.920 4.340 0.751 0.000 0.276 11 Q C -2.031 174.075 176.000 0.177 0.000 0.952 11 Q CA -0.656 55.231 55.803 0.140 0.000 0.850 11 Q CB 2.409 31.207 28.738 0.101 0.000 1.512 11 Q HN 0.769 nan 8.270 nan 0.000 0.395 12 E N 2.596 122.886 120.200 0.149 0.000 2.166 12 E HA 0.559 5.360 4.350 0.751 0.000 0.275 12 E C -1.641 175.046 176.600 0.145 0.000 0.941 12 E CA -0.448 56.053 56.400 0.168 0.000 0.784 12 E CB 1.099 30.871 29.700 0.120 0.000 1.115 12 E HN 0.509 nan 8.360 nan 0.000 0.399 13 L N 5.078 126.425 121.223 0.208 0.000 2.442 13 L HA 0.394 5.184 4.340 0.751 0.000 0.261 13 L C -0.860 176.105 176.870 0.159 0.000 1.000 13 L CA -0.611 54.289 54.840 0.101 0.000 0.882 13 L CB 0.675 42.654 42.059 -0.133 0.000 1.207 13 L HN 0.776 nan 8.230 nan 0.000 0.443 14 N N 2.812 121.574 118.700 0.102 0.000 2.610 14 N HA -0.243 4.947 4.740 0.751 0.000 0.271 14 N C 0.418 175.991 175.510 0.105 0.000 1.146 14 N CA 0.597 53.702 53.050 0.090 0.000 0.711 14 N CB -0.539 37.996 38.487 0.080 0.000 0.883 14 N HN 0.625 nan 8.380 nan 0.000 0.548 15 K N -3.235 117.220 120.400 0.092 0.000 3.495 15 K HA -0.256 4.514 4.320 0.751 0.000 0.288 15 K C 0.422 177.077 176.600 0.091 0.000 0.908 15 K CA 2.179 58.512 56.287 0.078 0.000 1.231 15 K CB -1.228 31.305 32.500 0.054 0.000 1.399 15 K HN 0.731 nan 8.250 nan 0.000 0.465 16 T N 0.535 115.175 114.554 0.143 0.000 2.845 16 T HA 0.551 5.352 4.350 0.751 0.000 0.288 16 T C 0.286 175.111 174.700 0.207 0.000 0.980 16 T CA -0.942 61.232 62.100 0.123 0.000 1.071 16 T CB 0.546 69.452 68.868 0.063 0.000 0.941 16 T HN 0.152 nan 8.240 nan 0.000 0.487 17 I N 3.768 124.397 120.570 0.098 0.000 2.519 17 I HA 0.303 4.923 4.170 0.751 0.000 0.287 17 I C -0.510 175.693 176.117 0.143 0.000 1.047 17 I CA -0.565 60.831 61.300 0.160 0.000 1.381 17 I CB 0.842 38.900 38.000 0.096 0.000 1.417 17 I HN 0.794 nan 8.210 nan 0.000 0.540 18 W N 4.160 125.534 121.300 0.123 0.000 2.619 18 W HA 0.433 5.543 4.660 0.750 0.000 0.327 18 W C 0.045 176.592 176.519 0.047 0.000 1.027 18 W CA -0.528 56.924 57.345 0.178 0.000 1.233 18 W CB 1.130 30.662 29.460 0.120 0.000 1.370 18 W HN 0.421 nan 8.180 nan 0.000 0.453 19 E N 3.317 123.661 120.200 0.240 0.000 2.331 19 E HA 0.490 5.290 4.350 0.751 0.000 0.243 19 E C -1.248 175.419 176.600 0.111 0.000 0.925 19 E CA -0.525 55.962 56.400 0.144 0.000 0.760 19 E CB 0.888 30.716 29.700 0.213 0.000 1.254 19 E HN 0.326 nan 8.360 nan 0.000 0.419 20 V N 1.373 121.227 119.914 -0.101 0.000 2.823 20 V HA 0.725 5.295 4.120 0.751 0.000 0.312 20 V C -2.689 172.985 176.094 -0.700 0.000 1.072 20 V CA -2.903 59.154 62.300 -0.404 0.000 0.937 20 V CB 1.450 33.169 31.823 -0.173 0.000 1.013 20 V HN 0.467 nan 8.190 nan 0.000 0.430 21 P HA 0.102 nan 4.420 nan 0.000 0.268 21 P C 0.769 177.887 177.300 -0.304 0.000 1.208 21 P CA 0.154 62.670 63.100 -0.974 0.000 0.777 21 P CB 0.382 31.530 31.700 -0.920 0.000 0.875 22 E N 3.314 123.413 120.200 -0.168 0.000 2.338 22 E HA -0.237 4.564 4.350 0.751 0.000 0.197 22 E C 1.459 177.979 176.600 -0.134 0.000 1.007 22 E CA 0.625 57.005 56.400 -0.033 0.000 0.849 22 E CB -0.503 29.140 29.700 -0.095 0.000 0.774 22 E HN 0.440 nan 8.360 nan 0.000 0.506 23 R N 0.684 120.993 120.500 -0.318 0.000 2.200 23 R HA -0.124 4.666 4.340 0.751 0.000 0.234 23 R C -0.014 176.011 176.300 -0.458 0.000 1.127 23 R CA 0.827 56.659 56.100 -0.448 0.000 0.989 23 R CB -0.596 29.324 30.300 -0.634 0.000 0.869 23 R HN 0.201 nan 8.270 nan 0.000 0.459 24 Y N 1.559 121.836 120.300 -0.040 0.000 2.335 24 Y HA 0.358 5.358 4.550 0.749 0.000 0.339 24 Y C 0.203 176.191 175.900 0.147 0.000 0.987 24 Y CA -1.045 57.071 58.100 0.026 0.000 1.140 24 Y CB 1.357 39.812 38.460 -0.009 0.000 1.173 24 Y HN -0.023 nan 8.280 nan 0.000 0.486 25 Q N 1.815 121.795 119.800 0.299 0.000 2.451 25 Q HA 0.319 5.109 4.340 0.751 0.000 0.281 25 Q C -0.320 175.812 176.000 0.220 0.000 1.099 25 Q CA -0.919 55.025 55.803 0.235 0.000 0.806 25 Q CB 1.982 30.830 28.738 0.184 0.000 1.419 25 Q HN 0.782 nan 8.270 nan 0.000 0.427 26 N N 0.206 118.996 118.700 0.150 0.000 2.754 26 N HA -0.194 4.996 4.740 0.751 0.000 0.248 26 N C -0.631 174.921 175.510 0.071 0.000 1.093 26 N CA 0.308 53.415 53.050 0.095 0.000 0.699 26 N CB -1.274 37.260 38.487 0.078 0.000 1.016 26 N HN 0.403 nan 8.380 nan 0.000 0.552 27 L N 0.775 122.034 121.223 0.061 0.000 2.543 27 L HA 0.081 4.871 4.340 0.751 0.000 0.285 27 L C 0.994 177.799 176.870 -0.108 0.000 1.236 27 L CA 1.136 55.936 54.840 -0.067 0.000 0.871 27 L CB 0.660 42.616 42.059 -0.172 0.000 1.121 27 L HN 0.337 nan 8.230 nan 0.000 0.501 28 S N 4.131 119.740 115.700 -0.151 0.000 2.626 28 S HA 0.578 5.499 4.470 0.751 0.000 0.275 28 S C -2.824 171.698 174.600 -0.130 0.000 1.175 28 S CA -1.273 56.861 58.200 -0.111 0.000 0.982 28 S CB 1.592 64.766 63.200 -0.043 0.000 1.093 28 S HN 0.255 nan 8.310 nan 0.000 0.472 29 P HA 0.081 nan 4.420 nan 0.000 0.267 29 P C 0.863 178.142 177.300 -0.034 0.000 1.201 29 P CA -0.117 62.930 63.100 -0.089 0.000 0.775 29 P CB 0.645 32.317 31.700 -0.045 0.000 0.854 30 V N -0.237 119.676 119.914 -0.001 0.000 3.350 30 V HA 0.639 5.209 4.120 0.751 0.000 0.246 30 V C 0.447 176.541 176.094 0.001 0.000 1.363 30 V CA 0.845 63.154 62.300 0.015 0.000 1.162 30 V CB 0.006 31.859 31.823 0.050 0.000 0.947 30 V HN 0.682 nan 8.190 nan 0.000 0.454 31 G N 0.201 109.014 108.800 0.022 0.000 2.433 31 G HA2 0.592 5.002 3.960 0.751 0.000 0.306 31 G HA3 0.592 5.002 3.960 0.751 0.000 0.306 31 G C -0.899 174.017 174.900 0.027 0.000 1.627 31 G CA 0.322 45.410 45.100 -0.021 0.000 0.893 31 G HN 1.227 nan 8.290 nan 0.000 0.648 37 S N -1.410 114.288 115.700 -0.003 0.000 2.565 37 S HA 0.791 5.711 4.470 0.751 0.000 0.290 37 S C -0.176 174.641 174.600 0.361 0.000 1.150 37 S CA -0.483 57.840 58.200 0.206 0.000 1.058 37 S CB 1.560 64.977 63.200 0.361 0.000 1.032 37 S HN 0.804 nan 8.310 nan 0.000 0.510 38 V N 2.252 122.384 119.914 0.363 0.000 2.656 38 V HA 0.565 5.135 4.120 0.751 0.000 0.307 38 V C -0.622 175.582 176.094 0.183 0.000 1.051 38 V CA -0.672 61.823 62.300 0.325 0.000 0.893 38 V CB 1.519 33.510 31.823 0.281 0.000 0.999 38 V HN 0.958 nan 8.190 nan 0.000 0.426 39 C N 3.258 122.596 119.300 0.064 0.000 2.547 39 C HA 0.841 5.751 4.460 0.751 0.000 0.313 39 C C 0.637 175.591 174.990 -0.060 0.000 1.191 39 C CA -0.731 58.187 59.018 -0.167 0.000 1.474 39 C CB 1.341 28.700 27.740 -0.634 0.000 2.081 39 C HN 1.058 nan 8.230 nan 0.000 0.476 40 A N 2.364 125.161 122.820 -0.039 0.000 2.340 40 A HA 0.876 5.646 4.320 0.751 0.000 0.268 40 A C 0.024 177.612 177.584 0.007 0.000 1.100 40 A CA 0.298 52.341 52.037 0.010 0.000 0.803 40 A CB 0.456 19.475 19.000 0.032 0.000 1.043 40 A HN 1.669 nan 8.150 nan 0.000 0.488 41 A N 0.487 123.347 122.820 0.066 0.000 2.599 41 A HA 0.664 5.435 4.320 0.751 0.000 0.290 41 A C -1.413 176.303 177.584 0.220 0.000 1.101 41 A CA -0.476 51.638 52.037 0.128 0.000 0.674 41 A CB 0.682 19.752 19.000 0.117 0.000 1.277 41 A HN 1.472 nan 8.150 nan 0.000 0.419 42 F N 1.394 121.412 119.950 0.113 0.000 2.411 42 F HA 0.533 5.512 4.527 0.753 0.000 0.352 42 F C -0.252 175.637 175.800 0.148 0.000 1.123 42 F CA -0.635 57.428 58.000 0.105 0.000 1.044 42 F CB 1.214 40.248 39.000 0.057 0.000 1.135 42 F HN 0.542 nan 8.300 nan 0.000 0.461 43 D N 4.062 124.190 120.400 -0.453 0.000 2.365 43 D HA 0.084 5.174 4.640 0.751 0.000 0.237 43 D C 1.253 177.150 176.300 -0.672 0.000 1.190 43 D CA 0.104 53.897 54.000 -0.345 0.000 0.867 43 D CB 1.232 41.973 40.800 -0.098 0.000 1.050 43 D HN 0.688 nan 8.370 nan 0.000 0.491 44 T N 1.227 115.545 114.554 -0.393 0.000 2.962 44 T HA -0.160 4.640 4.350 0.751 0.000 0.270 44 T C 1.642 176.235 174.700 -0.179 0.000 1.088 44 T CA 0.880 62.871 62.100 -0.181 0.000 1.127 44 T CB -0.030 68.837 68.868 -0.003 0.000 0.883 44 T HN 0.382 nan 8.240 nan 0.000 0.493 45 K N 1.337 121.595 120.400 -0.236 0.000 2.155 45 K HA -0.059 4.711 4.320 0.751 0.000 0.203 45 K C 1.955 178.482 176.600 -0.123 0.000 1.052 45 K CA 1.602 57.791 56.287 -0.164 0.000 0.948 45 K CB -0.038 32.354 32.500 -0.179 0.000 0.728 45 K HN 0.616 nan 8.250 nan 0.000 0.448 46 T N -4.793 109.665 114.554 -0.159 0.000 3.003 46 T HA 0.259 5.059 4.350 0.751 0.000 0.261 46 T C 1.133 175.767 174.700 -0.110 0.000 1.003 46 T CA 0.290 62.330 62.100 -0.100 0.000 0.917 46 T CB 0.944 69.776 68.868 -0.059 0.000 1.084 46 T HN 0.277 nan 8.240 nan 0.000 0.522 47 G N 1.291 109.948 108.800 -0.238 0.000 2.179 47 G HA2 -0.199 4.212 3.960 0.751 0.000 0.260 47 G HA3 -0.199 4.212 3.960 0.751 0.000 0.260 47 G C -0.238 174.552 174.900 -0.182 0.000 0.977 47 G CA 0.266 45.274 45.100 -0.154 0.000 0.641 47 G HN 0.595 nan 8.290 nan 0.000 0.533 48 L N 0.202 121.258 121.223 -0.279 0.000 2.331 48 L HA 0.684 5.474 4.340 0.751 0.000 0.275 48 L C 1.009 177.823 176.870 -0.095 0.000 1.022 48 L CA -1.038 53.762 54.840 -0.067 0.000 0.812 48 L CB 1.259 43.360 42.059 0.070 0.000 1.257 48 L HN 0.150 nan 8.230 nan 0.000 0.435 49 R N 1.150 121.709 120.500 0.098 0.000 2.543 49 R HA 0.530 5.320 4.340 0.751 0.000 0.277 49 R C -0.568 175.793 176.300 0.103 0.000 1.074 49 R CA -0.394 55.788 56.100 0.138 0.000 1.076 49 R CB 0.664 31.063 30.300 0.164 0.000 0.993 49 R HN 0.519 nan 8.270 nan 0.000 0.459 50 V N -1.519 118.449 119.914 0.089 0.000 3.102 50 V HA 0.909 5.480 4.120 0.751 0.000 0.312 50 V C -0.584 175.537 176.094 0.045 0.000 1.135 50 V CA -1.294 61.043 62.300 0.062 0.000 1.022 50 V CB 2.029 33.873 31.823 0.035 0.000 1.056 50 V HN 0.826 nan 8.190 nan 0.000 0.436 51 A N 1.506 124.342 122.820 0.026 0.000 2.317 51 A HA 0.876 5.647 4.320 0.751 0.000 0.327 51 A C -0.677 176.911 177.584 0.006 0.000 1.178 51 A CA -0.664 51.390 52.037 0.028 0.000 0.817 51 A CB 1.446 20.471 19.000 0.041 0.000 1.189 51 A HN 1.441 nan 8.150 nan 0.000 0.489 52 V N 2.744 122.691 119.914 0.055 0.000 2.444 52 V HA 0.411 4.982 4.120 0.751 0.000 0.294 52 V C -0.028 176.232 176.094 0.277 0.000 1.022 52 V CA -0.708 61.666 62.300 0.124 0.000 0.850 52 V CB 1.549 33.478 31.823 0.178 0.000 0.992 52 V HN 0.880 nan 8.190 nan 0.000 0.426 53 K N 4.254 124.739 120.400 0.142 0.000 2.316 53 K HA 0.378 5.149 4.320 0.751 0.000 0.267 53 K C -0.319 176.210 176.600 -0.119 0.000 1.025 53 K CA -0.641 55.696 56.287 0.084 0.000 0.896 53 K CB 1.009 33.492 32.500 -0.028 0.000 1.124 53 K HN 0.650 nan 8.250 nan 0.000 0.451 54 K N 6.631 126.843 120.400 -0.314 0.000 2.284 54 K HA 0.164 4.935 4.320 0.751 0.000 0.287 54 K C -0.227 175.997 176.600 -0.627 0.000 1.081 54 K CA -0.414 55.338 56.287 -0.891 0.000 0.910 54 K CB 0.386 31.931 32.500 -1.592 0.000 1.088 54 K HN 0.617 nan 8.250 nan 0.000 0.478 55 L N 2.884 123.754 121.223 -0.588 0.000 2.525 55 L HA -0.029 4.761 4.340 0.751 0.000 0.278 55 L C 0.775 177.389 176.870 -0.427 0.000 1.218 55 L CA 0.114 54.691 54.840 -0.439 0.000 0.878 55 L CB 0.866 42.670 42.059 -0.425 0.000 1.127 55 L HN 0.611 nan 8.230 nan 0.000 0.492 56 S N 4.856 120.365 115.700 -0.319 0.000 2.448 56 S HA 0.178 5.098 4.470 0.751 0.000 0.279 56 S C 0.482 174.962 174.600 -0.200 0.000 1.195 56 S CA -0.464 57.591 58.200 -0.242 0.000 1.051 56 S CB -0.130 62.972 63.200 -0.163 0.000 0.948 56 S HN 0.654 nan 8.310 nan 0.000 0.493 57 R N 3.150 123.544 120.500 -0.176 0.000 3.188 57 R HA -0.111 4.680 4.340 0.751 0.000 0.247 57 R C -2.030 174.206 176.300 -0.106 0.000 0.918 57 R CA 0.627 56.672 56.100 -0.092 0.000 0.629 57 R CB -1.593 28.721 30.300 0.023 0.000 1.087 57 R HN 0.606 nan 8.270 nan 0.000 0.462 58 P HA -0.153 nan 4.420 nan 0.000 0.219 58 P C 0.388 177.201 177.300 -0.812 0.000 1.146 58 P CA 1.458 64.092 63.100 -0.776 0.000 0.808 58 P CB 0.075 31.021 31.700 -1.258 0.000 0.779 59 F N -0.950 118.977 119.950 -0.038 0.000 2.818 59 F HA 0.383 5.358 4.527 0.746 0.000 0.369 59 F C 1.979 177.761 175.800 -0.031 0.000 1.327 59 F CA -0.689 57.299 58.000 -0.020 0.000 1.211 59 F CB -0.490 38.467 39.000 -0.072 0.000 1.036 59 F HN -0.153 nan 8.300 nan 0.000 0.510 60 Q N 0.758 120.574 119.800 0.027 0.000 2.212 60 Q HA 0.027 4.817 4.340 0.751 0.000 0.199 60 Q C 0.608 176.552 176.000 -0.094 0.000 0.950 60 Q CA 1.064 56.816 55.803 -0.085 0.000 0.863 60 Q CB 0.501 29.086 28.738 -0.256 0.000 0.944 60 Q HN 0.482 nan 8.270 nan 0.000 0.465 61 S N -1.951 113.699 115.700 -0.085 0.000 2.811 61 S HA 0.370 5.290 4.470 0.751 0.000 0.311 61 S C 0.862 175.527 174.600 0.107 0.000 1.152 61 S CA -0.807 57.386 58.200 -0.012 0.000 0.864 61 S CB 0.216 63.368 63.200 -0.080 0.000 1.226 61 S HN 0.219 nan 8.310 nan 0.000 0.541 62 I N 0.748 121.390 120.570 0.120 0.000 2.353 62 I HA -0.105 4.515 4.170 0.751 0.000 0.248 62 I C 1.831 178.012 176.117 0.106 0.000 1.119 62 I CA 0.799 62.219 61.300 0.199 0.000 1.417 62 I CB -0.303 37.826 38.000 0.215 0.000 1.078 62 I HN 0.553 nan 8.210 nan 0.000 0.421 63 I N 0.602 121.218 120.570 0.078 0.000 2.076 63 I HA -0.354 4.267 4.170 0.751 0.000 0.237 63 I C 2.578 178.729 176.117 0.056 0.000 1.059 63 I CA 2.010 63.339 61.300 0.048 0.000 1.317 63 I CB -1.609 36.443 38.000 0.086 0.000 1.037 63 I HN 0.364 nan 8.210 nan 0.000 0.398 64 H N 0.513 119.546 119.070 -0.061 0.000 2.289 64 H HA -0.212 4.795 4.556 0.752 0.000 0.294 64 H C 2.208 177.474 175.328 -0.103 0.000 1.095 64 H CA 1.672 57.664 56.048 -0.094 0.000 1.256 64 H CB 0.137 29.842 29.762 -0.094 0.000 1.359 64 H HN 0.391 nan 8.280 nan 0.000 0.487 65 A N 0.936 123.830 122.820 0.123 0.000 1.933 65 A HA -0.173 4.597 4.320 0.751 0.000 0.218 65 A C 2.299 179.872 177.584 -0.018 0.000 1.175 65 A CA 1.615 53.773 52.037 0.203 0.000 0.628 65 A CB -0.343 18.922 19.000 0.443 0.000 0.814 65 A HN 0.321 nan 8.150 nan 0.000 0.444 66 K N -0.555 119.601 120.400 -0.405 0.000 2.103 66 K HA -0.082 4.689 4.320 0.751 0.000 0.204 66 K C 2.290 178.704 176.600 -0.309 0.000 1.052 66 K CA 1.119 56.883 56.287 -0.872 0.000 0.945 66 K CB -0.150 31.709 32.500 -1.067 0.000 0.722 66 K HN 0.427 nan 8.250 nan 0.000 0.443 67 R N 0.018 120.408 120.500 -0.184 0.000 2.092 67 R HA -0.078 4.712 4.340 0.751 0.000 0.231 67 R C 1.708 177.943 176.300 -0.108 0.000 1.119 67 R CA 1.784 57.813 56.100 -0.119 0.000 0.970 67 R CB -0.150 30.058 30.300 -0.154 0.000 0.864 67 R HN 0.163 nan 8.270 nan 0.000 0.440 68 T N -0.031 114.457 114.554 -0.110 0.000 2.674 68 T HA -0.210 4.591 4.350 0.751 0.000 0.265 68 T C 1.387 176.101 174.700 0.023 0.000 1.039 68 T CA 1.617 63.662 62.100 -0.091 0.000 1.150 68 T CB -0.557 68.213 68.868 -0.164 0.000 0.864 68 T HN 0.388 nan 8.240 nan 0.000 0.427 69 Y N 2.136 122.413 120.300 -0.038 0.000 2.165 69 Y HA -0.221 4.791 4.550 0.771 0.000 0.286 69 Y C 2.751 178.554 175.900 -0.162 0.000 1.155 69 Y CA 1.791 59.855 58.100 -0.059 0.000 1.164 69 Y CB -0.127 38.307 38.460 -0.044 0.000 0.978 69 Y HN 0.002 nan 8.280 nan 0.000 0.513 70 R N 0.472 120.913 120.500 -0.098 0.000 2.091 70 R HA -0.237 4.554 4.340 0.751 0.000 0.238 70 R C 2.322 178.594 176.300 -0.046 0.000 1.136 70 R CA 2.099 58.206 56.100 0.013 0.000 0.959 70 R CB -0.412 30.004 30.300 0.193 0.000 0.856 70 R HN 0.577 nan 8.270 nan 0.000 0.437 71 E N -0.089 120.063 120.200 -0.080 0.000 2.086 71 E HA -0.150 4.650 4.350 0.751 0.000 0.190 71 E C 1.986 178.521 176.600 -0.108 0.000 0.975 71 E CA 0.530 56.874 56.400 -0.092 0.000 0.813 71 E CB -0.011 29.623 29.700 -0.110 0.000 0.768 71 E HN 0.265 nan 8.360 nan 0.000 0.457 72 L N 1.538 122.689 121.223 -0.121 0.000 2.012 72 L HA -0.154 4.636 4.340 0.751 0.000 0.210 72 L C 2.289 179.090 176.870 -0.115 0.000 1.073 72 L CA 1.675 56.450 54.840 -0.107 0.000 0.748 72 L CB -0.480 41.543 42.059 -0.060 0.000 0.891 72 L HN 0.043 nan 8.230 nan 0.000 0.431 73 R N -0.801 119.561 120.500 -0.230 0.000 2.073 73 R HA -0.121 4.670 4.340 0.751 0.000 0.234 73 R C 2.151 178.470 176.300 0.032 0.000 1.134 73 R CA 1.408 57.405 56.100 -0.172 0.000 0.952 73 R CB -1.248 28.808 30.300 -0.407 0.000 0.850 73 R HN 0.320 nan 8.270 nan 0.000 0.433 74 L N 1.239 122.448 121.223 -0.024 0.000 1.994 74 L HA -0.109 4.681 4.340 0.751 0.000 0.208 74 L C 2.293 179.106 176.870 -0.095 0.000 1.071 74 L CA 1.575 56.310 54.840 -0.175 0.000 0.745 74 L CB -0.965 41.007 42.059 -0.145 0.000 0.892 74 L HN 0.122 nan 8.230 nan 0.000 0.431 75 L N -0.889 120.300 121.223 -0.057 0.000 2.131 75 L HA -0.241 4.549 4.340 0.751 0.000 0.210 75 L C 2.495 179.392 176.870 0.044 0.000 1.092 75 L CA 1.123 55.947 54.840 -0.026 0.000 0.759 75 L CB -0.541 41.481 42.059 -0.060 0.000 0.903 75 L HN 0.288 nan 8.230 nan 0.000 0.435 76 K N -0.955 119.494 120.400 0.081 0.000 2.211 76 K HA -0.211 4.559 4.320 0.751 0.000 0.203 76 K C 1.944 178.648 176.600 0.173 0.000 1.050 76 K CA 1.211 57.605 56.287 0.178 0.000 0.945 76 K CB -0.092 32.522 32.500 0.191 0.000 0.732 76 K HN 0.320 nan 8.250 nan 0.000 0.451 77 H N -0.380 118.715 119.070 0.043 0.000 2.497 77 H HA 0.139 4.877 4.556 0.303 0.000 0.282 77 H C 0.120 175.494 175.328 0.076 0.000 1.003 77 H CA 0.232 56.309 56.048 0.047 0.000 1.307 77 H CB 0.376 30.114 29.762 -0.040 0.000 1.437 77 H HN -0.107 nan 8.280 nan 0.000 0.544 78 M N 2.006 121.674 119.600 0.114 0.000 2.292 78 M HA 0.118 5.049 4.480 0.751 0.000 0.342 78 M C -0.705 175.631 176.300 0.061 0.000 1.538 78 M CA 0.786 56.172 55.300 0.142 0.000 1.163 78 M CB 0.155 32.811 32.600 0.093 0.000 1.823 78 M HN 0.178 nan 8.290 nan 0.000 0.462 79 K N 3.037 123.459 120.400 0.038 0.000 2.701 79 K HA 0.436 5.207 4.320 0.751 0.000 0.212 79 K C -1.243 175.213 176.600 -0.240 0.000 1.035 79 K CA -0.381 55.870 56.287 -0.060 0.000 1.048 79 K CB 1.306 33.792 32.500 -0.023 0.000 1.234 79 K HN 0.676 nan 8.250 nan 0.000 0.540 80 H N -0.497 118.327 119.070 -0.410 0.000 3.094 80 H HA 0.089 5.093 4.556 0.748 0.000 0.335 80 H C -0.109 175.039 175.328 -0.300 0.000 1.254 80 H CA -0.432 55.288 56.048 -0.546 0.000 1.240 80 H CB 1.476 30.547 29.762 -1.151 0.000 1.936 80 H HN 0.316 nan 8.280 nan 0.000 0.536 81 E N 1.397 121.244 120.200 -0.587 0.000 2.204 81 E HA -0.059 4.742 4.350 0.751 0.000 0.194 81 E C 0.283 176.805 176.600 -0.129 0.000 0.989 81 E CA 1.339 57.565 56.400 -0.289 0.000 0.824 81 E CB 0.122 29.642 29.700 -0.298 0.000 0.756 81 E HN 0.536 nan 8.360 nan 0.000 0.477 82 N N -0.503 118.221 118.700 0.039 0.000 2.214 82 N HA 0.114 5.304 4.740 0.751 0.000 0.214 82 N C -1.289 174.226 175.510 0.009 0.000 1.132 82 N CA -0.153 52.906 53.050 0.016 0.000 0.856 82 N CB 1.382 39.865 38.487 -0.008 0.000 1.020 82 N HN -0.147 nan 8.380 nan 0.000 0.509 83 V N 1.138 121.069 119.914 0.028 0.000 2.709 83 V HA 0.304 4.874 4.120 0.751 0.000 0.308 83 V C 0.125 176.209 176.094 -0.017 0.000 1.062 83 V CA -1.186 61.104 62.300 -0.017 0.000 0.901 83 V CB 2.506 34.315 31.823 -0.023 0.000 1.003 83 V HN 0.150 nan 8.190 nan 0.000 0.425 84 I N 3.161 123.714 120.570 -0.027 0.000 2.845 84 I HA 0.353 4.973 4.170 0.751 0.000 0.296 84 I C 0.836 176.943 176.117 -0.016 0.000 1.216 84 I CA 1.030 62.312 61.300 -0.030 0.000 1.438 84 I CB 0.427 38.385 38.000 -0.070 0.000 1.342 84 I HN 0.834 nan 8.210 nan 0.000 0.577 85 G N 7.071 115.870 108.800 -0.003 0.000 2.816 85 G HA2 0.593 5.004 3.960 0.751 0.000 0.288 85 G HA3 0.593 5.004 3.960 0.751 0.000 0.288 85 G C -1.395 173.502 174.900 -0.005 0.000 1.334 85 G CA -0.851 44.254 45.100 0.008 0.000 0.978 85 G HN 0.565 nan 8.290 nan 0.000 0.493 86 L N 0.646 121.890 121.223 0.035 0.000 2.296 86 L HA 0.324 5.114 4.340 0.751 0.000 0.286 86 L C 0.487 177.412 176.870 0.093 0.000 1.023 86 L CA -0.758 54.092 54.840 0.017 0.000 0.812 86 L CB 2.032 44.098 42.059 0.011 0.000 1.223 86 L HN 0.376 nan 8.230 nan 0.000 0.421 87 L N 1.769 122.992 121.223 0.001 0.000 2.354 87 L HA 0.326 5.117 4.340 0.751 0.000 0.212 87 L C -0.022 176.954 176.870 0.177 0.000 1.091 87 L CA 1.217 56.082 54.840 0.042 0.000 0.828 87 L CB -0.092 41.919 42.059 -0.081 0.000 0.973 87 L HN 0.596 nan 8.230 nan 0.000 0.461 88 D N -2.386 118.004 120.400 -0.017 0.000 2.685 88 D HA 0.325 5.415 4.640 0.751 0.000 0.236 88 D C -1.642 174.423 176.300 -0.391 0.000 1.233 88 D CA -0.149 53.790 54.000 -0.102 0.000 0.760 88 D CB 2.007 42.953 40.800 0.243 0.000 1.410 88 D HN -0.261 nan 8.370 nan 0.000 0.439 89 V N 3.308 122.908 119.914 -0.523 0.000 2.709 89 V HA 0.935 5.505 4.120 0.751 0.000 0.308 89 V C -1.537 174.569 176.094 0.021 0.000 1.062 89 V CA -0.433 61.672 62.300 -0.325 0.000 0.901 89 V CB 1.167 32.712 31.823 -0.462 0.000 1.003 89 V HN 0.517 nan 8.190 nan 0.000 0.425 90 F N 2.568 122.576 119.950 0.097 0.000 2.662 90 F HA 0.904 5.881 4.527 0.751 0.000 0.312 90 F C -0.769 175.254 175.800 0.372 0.000 1.113 90 F CA -0.613 57.516 58.000 0.215 0.000 0.951 90 F CB 1.792 40.923 39.000 0.218 0.000 1.344 90 F HN 0.579 nan 8.300 nan 0.000 0.462 91 T N 1.313 116.251 114.554 0.639 0.000 2.952 91 T HA 0.473 5.274 4.350 0.751 0.000 0.305 91 T C -2.475 172.497 174.700 0.454 0.000 1.064 91 T CA -1.817 60.652 62.100 0.615 0.000 1.008 91 T CB 1.878 71.149 68.868 0.672 0.000 1.078 91 T HN 0.570 nan 8.240 nan 0.000 0.459 92 P HA 0.201 nan 4.420 nan 0.000 0.251 92 P C -0.032 177.144 177.300 -0.208 0.000 1.251 92 P CA 0.004 62.839 63.100 -0.442 0.000 0.763 92 P CB -0.316 31.254 31.700 -0.217 0.000 1.067 93 A N 0.464 123.326 122.820 0.069 0.000 2.309 93 A HA 0.398 5.169 4.320 0.751 0.000 0.298 93 A C 1.083 178.728 177.584 0.103 0.000 1.165 93 A CA -0.624 51.489 52.037 0.126 0.000 0.821 93 A CB 0.623 19.813 19.000 0.316 0.000 1.102 93 A HN -0.029 nan 8.150 nan 0.000 0.500 94 R N 0.682 121.216 120.500 0.057 0.000 2.334 94 R HA 0.162 4.953 4.340 0.751 0.000 0.212 94 R C 0.131 176.485 176.300 0.089 0.000 0.897 94 R CA 0.864 57.004 56.100 0.066 0.000 1.056 94 R CB 0.207 30.525 30.300 0.029 0.000 1.046 94 R HN 0.824 nan 8.270 nan 0.000 0.513 95 S N -1.459 114.269 115.700 0.047 0.000 2.688 95 S HA 0.174 5.095 4.470 0.751 0.000 0.275 95 S C 0.217 174.595 174.600 -0.370 0.000 1.175 95 S CA -0.924 57.249 58.200 -0.043 0.000 0.818 95 S CB 0.990 64.164 63.200 -0.043 0.000 1.157 95 S HN -0.022 nan 8.310 nan 0.000 0.482 96 L N 1.245 122.120 121.223 -0.580 0.000 2.056 96 L HA 0.177 4.967 4.340 0.751 0.000 0.207 96 L C 2.338 179.020 176.870 -0.313 0.000 1.078 96 L CA 1.942 56.321 54.840 -0.768 0.000 0.749 96 L CB -1.149 40.582 42.059 -0.547 0.000 0.901 96 L HN 0.895 nan 8.230 nan 0.000 0.433 97 E N -0.477 119.613 120.200 -0.184 0.000 2.097 97 E HA -0.303 4.497 4.350 0.751 0.000 0.196 97 E C 1.983 178.544 176.600 -0.066 0.000 1.000 97 E CA 1.614 57.953 56.400 -0.103 0.000 0.804 97 E CB -0.084 29.575 29.700 -0.069 0.000 0.740 97 E HN 0.612 nan 8.360 nan 0.000 0.454 98 E N -0.265 119.905 120.200 -0.050 0.000 2.427 98 E HA -0.084 4.716 4.350 0.751 0.000 0.196 98 E C -0.139 176.507 176.600 0.077 0.000 1.028 98 E CA -0.269 56.134 56.400 0.005 0.000 0.864 98 E CB 0.135 29.842 29.700 0.012 0.000 0.813 98 E HN -0.002 nan 8.360 nan 0.000 0.514 99 F N 1.370 121.233 119.950 -0.145 0.000 2.471 99 F HA 0.148 5.123 4.527 0.748 0.000 0.365 99 F C 0.575 176.397 175.800 0.036 0.000 1.095 99 F CA 0.362 58.318 58.000 -0.073 0.000 1.174 99 F CB 0.164 39.015 39.000 -0.248 0.000 1.105 99 F HN -0.113 nan 8.300 nan 0.000 0.535 100 N N 2.955 121.571 118.700 -0.138 0.000 1.938 100 N HA 0.016 5.207 4.740 0.751 0.000 0.225 100 N C -1.423 174.024 175.510 -0.105 0.000 1.400 100 N CA -0.032 52.997 53.050 -0.036 0.000 0.772 100 N CB 0.392 38.884 38.487 0.009 0.000 1.124 100 N HN 0.492 nan 8.380 nan 0.000 0.513 101 D N 0.983 121.290 120.400 -0.154 0.000 2.964 101 D HA 0.319 5.409 4.640 0.751 0.000 0.234 101 D C -0.969 175.293 176.300 -0.064 0.000 1.223 101 D CA -0.206 53.696 54.000 -0.164 0.000 0.889 101 D CB 3.258 44.059 40.800 0.001 0.000 1.609 101 D HN -0.193 nan 8.370 nan 0.000 0.523 102 V N 2.531 122.278 119.914 -0.278 0.000 2.588 102 V HA 0.425 4.996 4.120 0.751 0.000 0.304 102 V C -1.173 174.633 176.094 -0.480 0.000 1.042 102 V CA -0.725 61.488 62.300 -0.146 0.000 0.877 102 V CB 1.392 33.158 31.823 -0.094 0.000 0.996 102 V HN 0.397 nan 8.190 nan 0.000 0.425 103 Y N 4.365 124.379 120.300 -0.476 0.000 2.376 103 Y HA 0.729 5.728 4.550 0.749 0.000 0.340 103 Y C -0.143 175.377 175.900 -0.633 0.000 0.965 103 Y CA -0.879 56.807 58.100 -0.691 0.000 1.078 103 Y CB 1.804 39.492 38.460 -1.286 0.000 1.193 103 Y HN 0.422 nan 8.280 nan 0.000 0.452 104 L N 4.021 125.087 121.223 -0.262 0.000 2.346 104 L HA 0.761 5.551 4.340 0.751 0.000 0.276 104 L C -0.948 175.833 176.870 -0.149 0.000 1.006 104 L CA -1.181 53.529 54.840 -0.218 0.000 0.817 104 L CB 1.703 43.652 42.059 -0.183 0.000 1.272 104 L HN 0.306 nan 8.230 nan 0.000 0.421 105 V N 1.325 121.154 119.914 -0.141 0.000 2.459 105 V HA 0.630 5.201 4.120 0.751 0.000 0.295 105 V C -0.027 176.009 176.094 -0.096 0.000 1.029 105 V CA -0.376 61.859 62.300 -0.108 0.000 0.874 105 V CB 1.773 33.533 31.823 -0.106 0.000 0.985 105 V HN 0.832 nan 8.190 nan 0.000 0.438 106 T N 1.704 116.210 114.554 -0.080 0.000 2.896 106 T HA 0.395 5.196 4.350 0.751 0.000 0.297 106 T C -0.570 174.107 174.700 -0.038 0.000 1.108 106 T CA -0.591 61.463 62.100 -0.078 0.000 1.004 106 T CB 0.965 69.799 68.868 -0.056 0.000 1.159 106 T HN 0.751 nan 8.240 nan 0.000 0.499 107 H N 2.741 121.812 119.070 0.002 0.000 3.216 107 H HA 0.043 5.049 4.556 0.750 0.000 0.283 107 H C 0.333 175.662 175.328 0.002 0.000 0.921 107 H CA 0.110 56.160 56.048 0.003 0.000 1.419 107 H CB -0.022 29.738 29.762 -0.005 0.000 1.460 107 H HN 0.352 nan 8.280 nan 0.000 0.553 108 L N 4.721 126.031 121.223 0.146 0.000 2.485 108 L HA 0.011 4.801 4.340 0.751 0.000 0.275 108 L C 0.122 177.037 176.870 0.075 0.000 1.207 108 L CA 0.562 55.459 54.840 0.094 0.000 0.855 108 L CB 0.247 42.359 42.059 0.089 0.000 1.114 108 L HN 0.519 nan 8.230 nan 0.000 0.485 109 M N 2.860 122.494 119.600 0.057 0.000 2.662 109 M HA 0.336 5.266 4.480 0.751 0.000 0.310 109 M C 1.159 177.486 176.300 0.045 0.000 1.204 109 M CA -0.265 55.057 55.300 0.037 0.000 0.891 109 M CB 1.105 33.719 32.600 0.022 0.000 1.732 109 M HN 0.670 nan 8.290 nan 0.000 0.467 110 G N 1.212 110.033 108.800 0.036 0.000 2.480 110 G HA2 0.198 4.608 3.960 0.751 0.000 0.216 110 G HA3 0.198 4.608 3.960 0.751 0.000 0.216 110 G C 0.344 175.271 174.900 0.045 0.000 1.200 110 G CA 1.183 46.307 45.100 0.039 0.000 0.782 110 G HN 0.844 nan 8.290 nan 0.000 0.554 111 A N -0.687 122.158 122.820 0.043 0.000 2.567 111 A HA 0.606 5.376 4.320 0.751 0.000 0.289 111 A C -1.480 176.136 177.584 0.053 0.000 1.177 111 A CA 0.052 52.118 52.037 0.048 0.000 0.694 111 A CB 0.956 19.979 19.000 0.038 0.000 1.292 111 A HN 0.345 nan 8.150 nan 0.000 0.425 112 D N -1.121 119.314 120.400 0.058 0.000 2.387 112 D HA 0.414 5.505 4.640 0.751 0.000 0.255 112 D C 0.365 176.682 176.300 0.029 0.000 1.081 112 D CA -0.566 53.468 54.000 0.057 0.000 0.994 112 D CB 0.671 41.523 40.800 0.086 0.000 1.127 112 D HN 0.194 nan 8.370 nan 0.000 0.513 113 L N 0.692 121.922 121.223 0.012 0.000 2.554 113 L HA 0.084 4.875 4.340 0.751 0.000 0.226 113 L C 1.573 178.453 176.870 0.017 0.000 1.137 113 L CA 0.737 55.581 54.840 0.006 0.000 0.863 113 L CB -1.327 40.721 42.059 -0.019 0.000 0.985 113 L HN 0.535 nan 8.230 nan 0.000 0.451 114 N N -0.134 118.575 118.700 0.016 0.000 2.171 114 N HA -0.171 5.020 4.740 0.751 0.000 0.184 114 N C 1.210 176.745 175.510 0.041 0.000 1.021 114 N CA 0.875 53.944 53.050 0.032 0.000 0.854 114 N CB 0.147 38.645 38.487 0.019 0.000 0.994 114 N HN 0.361 nan 8.380 nan 0.000 0.426 115 N N 0.593 119.313 118.700 0.032 0.000 2.519 115 N HA -0.002 5.188 4.740 0.751 0.000 0.186 115 N C 0.539 176.073 175.510 0.040 0.000 1.062 115 N CA 0.534 53.603 53.050 0.033 0.000 0.910 115 N CB 0.331 38.835 38.487 0.028 0.000 0.958 115 N HN 0.403 nan 8.380 nan 0.000 0.445 122 L N 1.896 123.148 121.223 0.049 0.000 2.286 122 L HA 0.585 5.375 4.340 0.751 0.000 0.265 122 L C 0.619 177.505 176.870 0.027 0.000 1.012 122 L CA -1.171 53.694 54.840 0.042 0.000 0.818 122 L CB 1.842 43.977 42.059 0.127 0.000 1.337 122 L HN 0.834 nan 8.230 nan 0.000 0.438 123 T N -4.056 110.474 114.554 -0.040 0.000 2.856 123 T HA -0.001 4.799 4.350 0.751 0.000 0.306 123 T C 0.555 175.314 174.700 0.097 0.000 1.062 123 T CA -0.171 61.921 62.100 -0.012 0.000 1.083 123 T CB 1.008 69.811 68.868 -0.108 0.000 0.984 123 T HN 0.726 nan 8.240 nan 0.000 0.542 124 D N 0.057 120.521 120.400 0.107 0.000 2.144 124 D HA -0.117 4.973 4.640 0.751 0.000 0.200 124 D C 1.681 178.087 176.300 0.177 0.000 0.978 124 D CA 1.281 55.380 54.000 0.164 0.000 0.833 124 D CB -0.254 40.639 40.800 0.154 0.000 0.961 124 D HN 0.812 nan 8.370 nan 0.000 0.470 125 D N -1.468 119.027 120.400 0.158 0.000 2.149 125 D HA -0.209 4.882 4.640 0.751 0.000 0.198 125 D C 1.654 178.147 176.300 0.322 0.000 0.990 125 D CA 1.224 55.351 54.000 0.211 0.000 0.839 125 D CB -0.006 40.904 40.800 0.184 0.000 0.948 125 D HN 0.264 nan 8.370 nan 0.000 0.460 126 H N -0.674 118.480 119.070 0.141 0.000 2.321 126 H HA -0.074 4.933 4.556 0.752 0.000 0.300 126 H C 2.331 177.754 175.328 0.158 0.000 1.087 126 H CA 1.799 57.940 56.048 0.155 0.000 1.319 126 H CB -0.845 28.986 29.762 0.115 0.000 1.379 126 H HN 0.209 nan 8.280 nan 0.000 0.501 127 V N -0.391 119.693 119.914 0.284 0.000 2.407 127 V HA -0.256 4.314 4.120 0.751 0.000 0.248 127 V C 1.889 178.160 176.094 0.295 0.000 1.055 127 V CA 1.842 64.292 62.300 0.250 0.000 1.049 127 V CB -0.496 31.470 31.823 0.238 0.000 0.662 127 V HN 0.375 nan 8.190 nan 0.000 0.455 128 Q N -0.821 119.131 119.800 0.254 0.000 2.061 128 Q HA -0.178 4.612 4.340 0.751 0.000 0.204 128 Q C 2.101 178.258 176.000 0.261 0.000 0.984 128 Q CA 2.355 58.277 55.803 0.198 0.000 0.846 128 Q CB -0.347 28.412 28.738 0.035 0.000 0.902 128 Q HN 0.746 nan 8.270 nan 0.000 0.421 129 F N 0.436 120.279 119.950 -0.178 0.000 2.206 129 F HA -0.150 4.828 4.527 0.752 0.000 0.298 129 F C 1.705 177.384 175.800 -0.202 0.000 1.090 129 F CA 0.762 58.448 58.000 -0.523 0.000 1.323 129 F CB -0.152 38.512 39.000 -0.560 0.000 1.028 129 F HN 0.021 nan 8.300 nan 0.000 0.492 130 L N 0.216 121.366 121.223 -0.122 0.000 2.023 130 L HA -0.165 4.625 4.340 0.751 0.000 0.205 130 L C 2.401 179.189 176.870 -0.137 0.000 1.073 130 L CA 1.359 56.084 54.840 -0.193 0.000 0.745 130 L CB -1.220 40.803 42.059 -0.059 0.000 0.900 130 L HN 0.055 nan 8.230 nan 0.000 0.435 131 I N -1.642 118.945 120.570 0.028 0.000 2.361 131 I HA -0.318 4.303 4.170 0.751 0.000 0.251 131 I C 2.479 178.497 176.117 -0.166 0.000 1.133 131 I CA 1.189 62.518 61.300 0.050 0.000 1.413 131 I CB -1.323 36.857 38.000 0.301 0.000 1.073 131 I HN 0.295 nan 8.210 nan 0.000 0.424 132 Y N 2.425 122.506 120.300 -0.366 0.000 2.070 132 Y HA -0.302 4.700 4.550 0.754 0.000 0.280 132 Y C 2.776 178.415 175.900 -0.435 0.000 1.148 132 Y CA 2.006 59.702 58.100 -0.673 0.000 1.125 132 Y CB -0.592 37.617 38.460 -0.417 0.000 0.975 132 Y HN 0.189 nan 8.280 nan 0.000 0.492 133 Q N -0.046 119.463 119.800 -0.484 0.000 2.135 133 Q HA -0.191 4.599 4.340 0.751 0.000 0.204 133 Q C 2.308 178.081 176.000 -0.378 0.000 0.981 133 Q CA 2.209 57.727 55.803 -0.476 0.000 0.856 133 Q CB -0.281 28.177 28.738 -0.467 0.000 0.902 133 Q HN 0.597 nan 8.270 nan 0.000 0.425 134 I N 0.422 120.802 120.570 -0.318 0.000 2.127 134 I HA -0.325 4.295 4.170 0.751 0.000 0.241 134 I C 2.168 178.121 176.117 -0.273 0.000 1.075 134 I CA 1.233 62.384 61.300 -0.249 0.000 1.334 134 I CB -0.392 37.498 38.000 -0.184 0.000 1.040 134 I HN 0.192 nan 8.210 nan 0.000 0.405 135 L N 0.221 121.254 121.223 -0.317 0.000 2.042 135 L HA -0.243 4.547 4.340 0.751 0.000 0.210 135 L C 2.798 179.476 176.870 -0.320 0.000 1.076 135 L CA 1.417 56.078 54.840 -0.298 0.000 0.749 135 L CB -0.597 41.266 42.059 -0.326 0.000 0.893 135 L HN 0.230 nan 8.230 nan 0.000 0.432 136 R N 0.182 120.414 120.500 -0.447 0.000 2.070 136 R HA -0.150 4.641 4.340 0.751 0.000 0.233 136 R C 2.286 178.455 176.300 -0.217 0.000 1.137 136 R CA 1.663 57.562 56.100 -0.335 0.000 0.945 136 R CB -0.570 29.456 30.300 -0.457 0.000 0.845 136 R HN 0.372 nan 8.270 nan 0.000 0.430 137 G N 0.573 109.230 108.800 -0.238 0.000 2.422 137 G HA2 -0.215 4.196 3.960 0.751 0.000 0.218 137 G HA3 -0.215 4.196 3.960 0.751 0.000 0.218 137 G C 1.229 175.947 174.900 -0.303 0.000 1.140 137 G CA 0.324 45.206 45.100 -0.364 0.000 0.775 137 G HN 0.216 nan 8.290 nan 0.000 0.545 138 L N 0.745 121.792 121.223 -0.294 0.000 2.056 138 L HA 0.119 4.910 4.340 0.751 0.000 0.207 138 L C 2.696 179.329 176.870 -0.396 0.000 1.078 138 L CA 1.893 56.481 54.840 -0.419 0.000 0.749 138 L CB -0.611 41.208 42.059 -0.400 0.000 0.901 138 L HN 0.282 nan 8.230 nan 0.000 0.433 139 K N -1.520 118.754 120.400 -0.210 0.000 2.020 139 K HA -0.313 4.457 4.320 0.751 0.000 0.212 139 K C 2.318 178.885 176.600 -0.055 0.000 1.050 139 K CA 2.203 58.443 56.287 -0.078 0.000 0.929 139 K CB -0.572 31.910 32.500 -0.030 0.000 0.714 139 K HN 0.286 nan 8.250 nan 0.000 0.443 140 Y N 1.305 121.458 120.300 -0.246 0.000 2.053 140 Y HA -0.261 4.737 4.550 0.747 0.000 0.277 140 Y C 1.964 177.774 175.900 -0.151 0.000 1.159 140 Y CA 2.216 60.167 58.100 -0.247 0.000 1.125 140 Y CB -0.300 37.793 38.460 -0.611 0.000 0.969 140 Y HN 0.068 nan 8.280 nan 0.000 0.492 141 I N -0.457 120.030 120.570 -0.139 0.000 2.163 141 I HA -0.399 4.222 4.170 0.751 0.000 0.243 141 I C 2.315 178.417 176.117 -0.026 0.000 1.085 141 I CA 1.998 63.227 61.300 -0.119 0.000 1.347 141 I CB -0.615 37.343 38.000 -0.069 0.000 1.044 141 I HN 0.384 nan 8.210 nan 0.000 0.408 142 H N -0.159 118.873 119.070 -0.063 0.000 2.387 142 H HA -0.142 4.861 4.556 0.746 0.000 0.299 142 H C 2.531 177.827 175.328 -0.053 0.000 1.090 142 H CA 1.254 57.280 56.048 -0.037 0.000 1.332 142 H CB -0.031 29.725 29.762 -0.010 0.000 1.386 142 H HN 0.398 nan 8.280 nan 0.000 0.516 143 S N 0.814 116.532 115.700 0.031 0.000 2.419 143 S HA -0.126 4.795 4.470 0.751 0.000 0.235 143 S C 2.091 176.667 174.600 -0.039 0.000 1.019 143 S CA 0.801 58.990 58.200 -0.019 0.000 0.982 143 S CB -0.138 63.027 63.200 -0.059 0.000 0.789 143 S HN 0.437 nan 8.310 nan 0.000 0.490 144 A N 0.558 123.333 122.820 -0.076 0.000 2.278 144 A HA 0.309 5.080 4.320 0.751 0.000 0.212 144 A C 0.603 178.210 177.584 0.038 0.000 1.213 144 A CA 0.394 52.419 52.037 -0.019 0.000 0.840 144 A CB -0.489 18.475 19.000 -0.060 0.000 0.866 144 A HN 0.356 nan 8.150 nan 0.000 0.489 145 D N -1.426 118.995 120.400 0.035 0.000 2.835 145 D HA -0.132 4.959 4.640 0.751 0.000 0.230 145 D C -0.512 175.826 176.300 0.063 0.000 1.130 145 D CA 0.910 54.933 54.000 0.039 0.000 0.738 145 D CB -1.517 39.297 40.800 0.024 0.000 1.090 145 D HN 0.525 nan 8.370 nan 0.000 0.433 146 I N 0.533 121.156 120.570 0.088 0.000 2.441 146 I HA 0.427 5.047 4.170 0.751 0.000 0.295 146 I C 0.687 176.908 176.117 0.174 0.000 0.994 146 I CA -0.796 60.560 61.300 0.093 0.000 1.144 146 I CB 1.613 39.629 38.000 0.027 0.000 1.314 146 I HN -0.111 nan 8.210 nan 0.000 0.445 147 I N 4.332 124.987 120.570 0.142 0.000 2.441 147 I HA 0.239 4.859 4.170 0.751 0.000 0.295 147 I C 0.810 177.052 176.117 0.208 0.000 0.994 147 I CA -0.431 60.990 61.300 0.203 0.000 1.144 147 I CB 1.769 39.865 38.000 0.161 0.000 1.314 147 I HN 0.676 nan 8.210 nan 0.000 0.445 148 H N 5.315 124.487 119.070 0.170 0.000 2.317 148 H HA 0.106 5.113 4.556 0.751 0.000 0.304 148 H C 1.149 176.531 175.328 0.089 0.000 1.067 148 H CA 1.684 57.788 56.048 0.094 0.000 1.352 148 H CB 0.331 30.129 29.762 0.060 0.000 1.398 148 H HN 0.612 nan 8.280 nan 0.000 0.510 149 R N -1.706 118.993 120.500 0.332 0.000 3.415 149 R HA -0.184 4.606 4.340 0.751 0.000 0.433 149 R C -0.357 176.081 176.300 0.230 0.000 0.524 149 R CA 1.358 57.589 56.100 0.217 0.000 1.484 149 R CB -1.642 28.757 30.300 0.165 0.000 2.053 149 R HN 0.478 nan 8.270 nan 0.000 0.346 150 D N 0.467 121.132 120.400 0.441 0.000 2.837 150 D HA 0.258 5.349 4.640 0.751 0.000 0.340 150 D C -0.583 175.850 176.300 0.222 0.000 1.451 150 D CA -0.168 54.011 54.000 0.299 0.000 0.798 150 D CB 0.397 41.319 40.800 0.204 0.000 1.169 150 D HN 0.108 nan 8.370 nan 0.000 0.449 151 L N 1.929 123.153 121.223 0.002 0.000 2.455 151 L HA 0.257 5.048 4.340 0.751 0.000 0.272 151 L C 0.373 177.140 176.870 -0.172 0.000 1.174 151 L CA 0.564 55.241 54.840 -0.272 0.000 0.869 151 L CB 0.343 42.227 42.059 -0.292 0.000 1.130 151 L HN 0.172 nan 8.230 nan 0.000 0.474 152 K N 2.317 122.532 120.400 -0.308 0.000 2.660 152 K HA 0.316 5.087 4.320 0.751 0.000 0.285 152 K C -2.873 173.473 176.600 -0.424 0.000 0.997 152 K CA -1.377 54.526 56.287 -0.639 0.000 0.861 152 K CB 1.173 33.346 32.500 -0.545 0.000 1.469 152 K HN -0.063 nan 8.250 nan 0.000 0.395 153 P HA -0.246 nan 4.420 nan 0.000 0.216 153 P C 1.168 178.416 177.300 -0.088 0.000 1.150 153 P CA 2.047 65.033 63.100 -0.189 0.000 0.843 153 P CB 0.054 31.691 31.700 -0.106 0.000 0.787 154 S N -2.073 113.587 115.700 -0.066 0.000 2.555 154 S HA -0.038 4.882 4.470 0.751 0.000 0.230 154 S C 1.301 175.976 174.600 0.125 0.000 0.978 154 S CA 0.634 58.850 58.200 0.027 0.000 0.934 154 S CB -1.332 61.872 63.200 0.006 0.000 0.766 154 S HN 0.232 nan 8.310 nan 0.000 0.533 155 N N 0.733 119.460 118.700 0.044 0.000 2.322 155 N HA 0.340 5.531 4.740 0.751 0.000 0.216 155 N C -1.039 174.462 175.510 -0.015 0.000 1.144 155 N CA -0.083 53.005 53.050 0.064 0.000 0.830 155 N CB 0.175 38.701 38.487 0.065 0.000 1.034 155 N HN 0.377 nan 8.380 nan 0.000 0.484 156 L N 0.943 122.156 121.223 -0.018 0.000 2.349 156 L HA 0.616 5.407 4.340 0.751 0.000 0.278 156 L C -0.522 176.342 176.870 -0.010 0.000 0.996 156 L CA -0.898 53.912 54.840 -0.049 0.000 0.825 156 L CB 1.790 43.800 42.059 -0.082 0.000 1.243 156 L HN -0.077 nan 8.230 nan 0.000 0.412 157 A N 3.976 126.783 122.820 -0.022 0.000 2.274 157 A HA 0.797 5.567 4.320 0.751 0.000 0.309 157 A C -0.529 177.035 177.584 -0.033 0.000 1.226 157 A CA -0.431 51.605 52.037 -0.003 0.000 0.853 157 A CB 1.089 20.089 19.000 -0.001 0.000 1.146 157 A HN 0.423 nan 8.150 nan 0.000 0.518 158 V N 3.794 123.696 119.914 -0.020 0.000 2.656 158 V HA 0.365 4.935 4.120 0.751 0.000 0.307 158 V C -0.225 175.860 176.094 -0.014 0.000 1.051 158 V CA -0.945 61.331 62.300 -0.039 0.000 0.893 158 V CB 1.793 33.592 31.823 -0.041 0.000 0.999 158 V HN 1.097 nan 8.190 nan 0.000 0.426 159 N N 3.184 121.873 118.700 -0.019 0.000 2.538 159 N HA 0.433 5.624 4.740 0.751 0.000 0.292 159 N C 0.912 176.430 175.510 0.013 0.000 1.262 159 N CA 0.028 53.079 53.050 0.001 0.000 0.976 159 N CB 0.652 39.137 38.487 -0.003 0.000 1.161 159 N HN 0.562 nan 8.380 nan 0.000 0.598 160 E N -1.028 119.186 120.200 0.024 0.000 2.208 160 E HA -0.143 4.658 4.350 0.751 0.000 0.193 160 E C 1.014 177.638 176.600 0.040 0.000 0.988 160 E CA 1.257 57.678 56.400 0.035 0.000 0.828 160 E CB -0.909 28.813 29.700 0.036 0.000 0.763 160 E HN 0.691 nan 8.360 nan 0.000 0.478 161 D N -1.349 119.073 120.400 0.036 0.000 2.378 161 D HA -0.018 5.072 4.640 0.751 0.000 0.227 161 D C 0.466 176.821 176.300 0.091 0.000 1.012 161 D CA 0.486 54.519 54.000 0.054 0.000 0.905 161 D CB -0.663 40.166 40.800 0.048 0.000 0.895 161 D HN 0.484 nan 8.370 nan 0.000 0.532 162 C N -0.052 119.276 119.300 0.047 0.000 4.400 162 C HA -0.197 4.714 4.460 0.751 0.000 0.275 162 C C 0.393 175.357 174.990 -0.043 0.000 1.391 162 C CA -0.265 58.763 59.018 0.017 0.000 1.816 162 C CB -2.445 25.328 27.740 0.055 0.000 1.404 162 C HN 0.403 nan 8.230 nan 0.000 0.754 163 E N -0.006 120.185 120.200 -0.015 0.000 2.360 163 E HA 0.438 5.239 4.350 0.751 0.000 0.269 163 E C -0.113 176.392 176.600 -0.159 0.000 1.022 163 E CA 0.134 56.467 56.400 -0.112 0.000 0.887 163 E CB 0.757 30.434 29.700 -0.038 0.000 0.990 163 E HN 0.579 nan 8.360 nan 0.000 0.426 164 L N 2.913 123.999 121.223 -0.229 0.000 2.362 164 L HA 0.442 5.233 4.340 0.751 0.000 0.275 164 L C -1.219 175.561 176.870 -0.150 0.000 0.998 164 L CA -0.587 54.138 54.840 -0.193 0.000 0.820 164 L CB 1.014 42.917 42.059 -0.260 0.000 1.270 164 L HN 0.379 nan 8.230 nan 0.000 0.415 165 K N 5.664 126.001 120.400 -0.105 0.000 2.270 165 K HA 0.531 5.301 4.320 0.751 0.000 0.255 165 K C -1.041 175.510 176.600 -0.082 0.000 0.936 165 K CA -0.671 55.567 56.287 -0.083 0.000 0.809 165 K CB 2.469 34.936 32.500 -0.055 0.000 1.131 165 K HN 0.531 nan 8.250 nan 0.000 0.427 166 I N 5.202 125.725 120.570 -0.077 0.000 2.396 166 I HA 0.096 4.716 4.170 0.751 0.000 0.289 166 I C -0.171 175.931 176.117 -0.024 0.000 1.056 166 I CA -0.334 60.929 61.300 -0.062 0.000 1.365 166 I CB 0.044 38.005 38.000 -0.065 0.000 1.407 166 I HN 0.399 nan 8.210 nan 0.000 0.509 167 L N 4.021 125.236 121.223 -0.014 0.000 2.223 167 L HA 0.808 5.598 4.340 0.751 0.000 0.243 167 L C -1.020 175.872 176.870 0.036 0.000 1.105 167 L CA -0.756 54.052 54.840 -0.053 0.000 0.943 167 L CB 1.057 42.993 42.059 -0.205 0.000 1.542 167 L HN 0.257 nan 8.230 nan 0.000 0.437 168 D N -1.330 119.002 120.400 -0.114 0.000 2.375 168 D HA 0.349 5.439 4.640 0.751 0.000 0.241 168 D C 0.013 176.235 176.300 -0.131 0.000 1.361 168 D CA -0.344 53.620 54.000 -0.061 0.000 0.995 168 D CB 0.706 41.416 40.800 -0.150 0.000 1.312 168 D HN 0.466 nan 8.370 nan 0.000 0.576 169 F N 2.249 122.197 119.950 -0.004 0.000 2.134 169 F HA 0.086 5.066 4.527 0.756 0.000 0.299 169 F C 1.991 177.768 175.800 -0.038 0.000 1.097 169 F CA 1.339 59.327 58.000 -0.021 0.000 1.264 169 F CB -0.009 38.983 39.000 -0.014 0.000 1.001 169 F HN 0.635 nan 8.300 nan 0.000 0.479 170 G N 1.143 110.030 108.800 0.145 0.000 2.330 170 G HA2 -0.046 4.364 3.960 0.751 0.000 0.239 170 G HA3 -0.046 4.364 3.960 0.751 0.000 0.239 170 G C -0.321 174.625 174.900 0.076 0.000 0.818 170 G CA -0.041 45.099 45.100 0.068 0.000 1.189 170 G HN 0.580 nan 8.290 nan 0.000 0.337 184 A N 3.188 125.486 122.820 -0.869 0.000 2.515 184 A HA 0.399 5.169 4.320 0.751 0.000 0.263 184 A C 1.568 178.933 177.584 -0.364 0.000 1.096 184 A CA 1.058 52.643 52.037 -0.754 0.000 0.769 184 A CB 0.202 18.512 19.000 -1.151 0.000 1.040 184 A HN 0.987 nan 8.150 nan 0.000 0.505 185 T N 2.098 116.592 114.554 -0.100 0.000 2.653 185 T HA -0.331 4.469 4.350 0.751 0.000 0.267 185 T C 2.082 176.859 174.700 0.128 0.000 1.037 185 T CA 2.414 64.561 62.100 0.078 0.000 1.159 185 T CB -0.330 68.568 68.868 0.050 0.000 0.859 185 T HN 0.909 nan 8.240 nan 0.000 0.449 186 R N -0.261 120.240 120.500 0.002 0.000 2.152 186 R HA -0.121 4.670 4.340 0.751 0.000 0.232 186 R C 1.898 178.298 176.300 0.168 0.000 1.117 186 R CA 1.551 57.672 56.100 0.036 0.000 0.981 186 R CB -0.600 29.724 30.300 0.040 0.000 0.870 186 R HN 0.414 nan 8.270 nan 0.000 0.451 187 W N 0.514 121.814 121.300 -0.000 0.000 2.465 187 W HA -0.028 5.083 4.660 0.751 0.000 0.268 187 W C 0.920 177.233 176.519 -0.344 0.000 1.242 187 W CA 0.275 57.497 57.345 -0.205 0.000 1.248 187 W CB -0.604 28.603 29.460 -0.421 0.000 1.118 187 W HN 0.168 nan 8.180 nan 0.000 0.587 188 Y N -0.822 119.707 120.300 0.382 0.000 2.458 188 Y HA 0.226 5.227 4.550 0.752 0.000 0.256 188 Y C 1.313 177.416 175.900 0.338 0.000 1.159 188 Y CA -0.382 57.913 58.100 0.324 0.000 1.261 188 Y CB -0.236 38.349 38.460 0.207 0.000 1.119 188 Y HN -0.353 nan 8.280 nan 0.000 0.524 189 R N 1.762 122.453 120.500 0.318 0.000 2.340 189 R HA 0.555 5.345 4.340 0.751 0.000 0.300 189 R C 0.091 176.370 176.300 -0.035 0.000 1.069 189 R CA -0.291 55.889 56.100 0.134 0.000 0.984 189 R CB 0.482 30.778 30.300 -0.007 0.000 1.003 189 R HN 0.180 nan 8.270 nan 0.000 0.459 190 A N 6.615 129.300 122.820 -0.225 0.000 2.540 190 A HA 0.124 4.894 4.320 0.751 0.000 0.239 190 A C -1.519 175.629 177.584 -0.727 0.000 1.061 190 A CA -1.077 50.480 52.037 -0.800 0.000 0.758 190 A CB 0.036 18.732 19.000 -0.506 0.000 0.991 190 A HN 0.773 nan 8.150 nan 0.000 0.502 191 P HA -0.237 nan 4.420 nan 0.000 0.216 191 P C 1.145 178.241 177.300 -0.340 0.000 1.150 191 P CA 1.662 64.427 63.100 -0.558 0.000 0.837 191 P CB 0.005 31.360 31.700 -0.576 0.000 0.786 192 E N 0.681 120.651 120.200 -0.384 0.000 2.160 192 E HA -0.168 4.633 4.350 0.751 0.000 0.195 192 E C 2.059 178.624 176.600 -0.057 0.000 0.991 192 E CA 1.141 57.422 56.400 -0.198 0.000 0.810 192 E CB -1.242 28.132 29.700 -0.544 0.000 0.742 192 E HN 0.327 nan 8.360 nan 0.000 0.466 193 I N 0.227 120.643 120.570 -0.255 0.000 2.546 193 I HA -0.130 4.490 4.170 0.751 0.000 0.255 193 I C 2.360 178.418 176.117 -0.099 0.000 1.163 193 I CA 0.585 61.757 61.300 -0.213 0.000 1.457 193 I CB -0.188 37.572 38.000 -0.399 0.000 1.092 193 I HN 0.032 nan 8.210 nan 0.000 0.434 194 M N 0.144 119.643 119.600 -0.168 0.000 2.700 194 M HA -0.071 4.860 4.480 0.751 0.000 0.249 194 M C 0.823 177.135 176.300 0.021 0.000 1.082 194 M CA 1.314 56.512 55.300 -0.170 0.000 1.077 194 M CB 0.065 32.526 32.600 -0.231 0.000 1.477 194 M HN 0.124 nan 8.290 nan 0.000 0.529 195 L N -1.523 119.737 121.223 0.063 0.000 3.386 195 L HA 0.304 5.094 4.340 0.751 0.000 0.307 195 L C 0.307 177.248 176.870 0.117 0.000 1.235 195 L CA 0.088 54.989 54.840 0.102 0.000 1.056 195 L CB -0.294 41.873 42.059 0.180 0.000 1.453 195 L HN 0.285 nan 8.230 nan 0.000 0.615 196 N N 0.273 119.054 118.700 0.135 0.000 2.699 196 N HA -0.273 4.917 4.740 0.751 0.000 0.256 196 N C -0.481 175.123 175.510 0.157 0.000 0.993 196 N CA 0.434 53.567 53.050 0.138 0.000 0.759 196 N CB -0.434 38.093 38.487 0.066 0.000 0.906 196 N HN 0.382 nan 8.380 nan 0.000 0.541 197 W N 1.196 122.533 121.300 0.060 0.000 2.181 197 W HA 0.170 5.280 4.660 0.750 0.000 0.335 197 W C 0.431 176.970 176.519 0.034 0.000 1.310 197 W CA -0.249 57.126 57.345 0.050 0.000 1.226 197 W CB 0.301 29.810 29.460 0.082 0.000 1.155 197 W HN 0.117 nan 8.180 nan 0.000 0.565 198 M N 4.419 124.085 119.600 0.110 0.000 2.238 198 M HA -0.003 4.927 4.480 0.751 0.000 0.347 198 M C 0.284 176.604 176.300 0.032 0.000 1.173 198 M CA 0.113 55.346 55.300 -0.111 0.000 1.147 198 M CB -0.455 31.942 32.600 -0.339 0.000 1.547 198 M HN 0.569 nan 8.290 nan 0.000 0.455 199 H N 0.777 119.827 119.070 -0.034 0.000 2.394 199 H HA -0.225 4.782 4.556 0.751 0.000 0.322 199 H C -0.788 174.514 175.328 -0.043 0.000 1.012 199 H CA 0.382 56.357 56.048 -0.122 0.000 1.084 199 H CB -2.092 27.648 29.762 -0.038 0.000 1.597 199 H HN 0.601 nan 8.280 nan 0.000 0.375 200 Y N 0.329 120.714 120.300 0.142 0.000 2.296 200 Y HA 0.224 5.224 4.550 0.750 0.000 0.343 200 Y C 0.872 176.765 175.900 -0.013 0.000 1.292 200 Y CA -0.579 57.516 58.100 -0.009 0.000 1.490 200 Y CB 0.650 39.066 38.460 -0.074 0.000 1.359 200 Y HN 0.551 nan 8.280 nan 0.000 0.599 201 N N -0.896 117.928 118.700 0.206 0.000 2.906 201 N HA 0.217 5.407 4.740 0.751 0.000 0.327 201 N C 0.235 175.776 175.510 0.052 0.000 1.344 201 N CA -0.990 52.108 53.050 0.081 0.000 0.823 201 N CB 1.074 39.560 38.487 -0.001 0.000 1.351 201 N HN 0.780 nan 8.380 nan 0.000 0.604 202 Q N -0.882 118.853 119.800 -0.108 0.000 2.217 202 Q HA -0.157 4.634 4.340 0.751 0.000 0.209 202 Q C 1.306 177.177 176.000 -0.215 0.000 0.988 202 Q CA 2.303 57.883 55.803 -0.373 0.000 0.878 202 Q CB -0.509 27.824 28.738 -0.676 0.000 0.909 202 Q HN 0.703 nan 8.270 nan 0.000 0.424 203 T N 0.667 115.173 114.554 -0.080 0.000 2.929 203 T HA -0.116 4.685 4.350 0.751 0.000 0.271 203 T C 2.035 176.779 174.700 0.072 0.000 1.085 203 T CA 1.213 63.321 62.100 0.013 0.000 1.125 203 T CB -0.454 68.415 68.868 0.002 0.000 0.874 203 T HN 0.400 nan 8.240 nan 0.000 0.494 204 V N 0.952 120.885 119.914 0.031 0.000 2.469 204 V HA -0.190 4.381 4.120 0.751 0.000 0.251 204 V C 1.872 178.054 176.094 0.147 0.000 1.064 204 V CA 1.827 64.140 62.300 0.021 0.000 1.066 204 V CB -0.616 31.121 31.823 -0.144 0.000 0.667 204 V HN 0.258 nan 8.190 nan 0.000 0.461 205 D N 0.422 120.928 120.400 0.178 0.000 2.194 205 D HA 0.011 5.101 4.640 0.751 0.000 0.204 205 D C 2.218 178.632 176.300 0.191 0.000 0.964 205 D CA 1.195 55.322 54.000 0.212 0.000 0.846 205 D CB -0.011 40.977 40.800 0.312 0.000 0.962 205 D HN 0.434 nan 8.370 nan 0.000 0.490 206 I N 0.390 121.082 120.570 0.204 0.000 2.315 206 I HA -0.197 4.423 4.170 0.751 0.000 0.248 206 I C 2.400 178.611 176.117 0.158 0.000 1.117 206 I CA 0.617 62.010 61.300 0.154 0.000 1.404 206 I CB -0.919 37.165 38.000 0.140 0.000 1.071 206 I HN 0.250 nan 8.210 nan 0.000 0.419 207 W N 2.376 123.710 121.300 0.057 0.000 2.317 207 W HA -0.280 4.829 4.660 0.749 0.000 0.318 207 W C 2.614 179.202 176.519 0.116 0.000 1.227 207 W CA 2.144 59.534 57.345 0.075 0.000 1.269 207 W CB -0.390 29.093 29.460 0.038 0.000 1.155 207 W HN 0.109 nan 8.180 nan 0.000 0.484 208 S N 0.789 116.696 115.700 0.345 0.000 2.359 208 S HA -0.239 4.682 4.470 0.751 0.000 0.223 208 S C 1.829 176.503 174.600 0.123 0.000 1.039 208 S CA 2.164 60.523 58.200 0.266 0.000 1.042 208 S CB -0.968 62.360 63.200 0.214 0.000 0.915 208 S HN 0.160 nan 8.310 nan 0.000 0.439 209 V N 1.673 121.620 119.914 0.055 0.000 2.332 209 V HA -0.191 4.379 4.120 0.751 0.000 0.248 209 V C 2.617 178.695 176.094 -0.026 0.000 1.055 209 V CA 1.968 64.271 62.300 0.005 0.000 1.038 209 V CB -1.592 30.229 31.823 -0.003 0.000 0.651 209 V HN 0.610 nan 8.190 nan 0.000 0.450 210 G N -1.375 107.373 108.800 -0.088 0.000 2.422 210 G HA2 -0.255 4.155 3.960 0.751 0.000 0.218 210 G HA3 -0.255 4.155 3.960 0.751 0.000 0.218 210 G C 1.720 176.508 174.900 -0.186 0.000 1.146 210 G CA 1.231 46.225 45.100 -0.177 0.000 0.769 210 G HN 0.536 nan 8.290 nan 0.000 0.547 211 C N 0.191 119.405 119.300 -0.143 0.000 2.429 211 C HA 0.040 4.951 4.460 0.751 0.000 0.277 211 C C 2.825 177.866 174.990 0.085 0.000 1.262 211 C CA 0.493 59.487 59.018 -0.039 0.000 1.733 211 C CB -0.917 26.912 27.740 0.148 0.000 2.010 211 C HN 0.479 nan 8.230 nan 0.000 0.483 212 I N 0.261 120.920 120.570 0.150 0.000 2.202 212 I HA -0.259 4.362 4.170 0.751 0.000 0.242 212 I C 2.645 178.788 176.117 0.044 0.000 1.091 212 I CA 1.656 63.033 61.300 0.130 0.000 1.368 212 I CB -0.424 37.595 38.000 0.032 0.000 1.058 212 I HN 0.357 nan 8.210 nan 0.000 0.410 213 M N 0.551 120.145 119.600 -0.010 0.000 2.159 213 M HA -0.208 4.722 4.480 0.751 0.000 0.263 213 M C 2.308 178.553 176.300 -0.092 0.000 1.063 213 M CA 2.060 57.340 55.300 -0.033 0.000 1.110 213 M CB -0.091 32.474 32.600 -0.059 0.000 1.374 213 M HN 0.270 nan 8.290 nan 0.000 0.411 214 A N 0.015 122.746 122.820 -0.149 0.000 1.898 214 A HA -0.221 4.550 4.320 0.751 0.000 0.216 214 A C 1.941 179.497 177.584 -0.046 0.000 1.181 214 A CA 1.927 53.846 52.037 -0.195 0.000 0.620 214 A CB -0.819 18.056 19.000 -0.208 0.000 0.819 214 A HN 0.717 nan 8.150 nan 0.000 0.442 215 E N -0.089 120.104 120.200 -0.011 0.000 2.152 215 E HA -0.097 4.703 4.350 0.751 0.000 0.192 215 E C 1.807 178.432 176.600 0.041 0.000 0.983 215 E CA 0.774 57.191 56.400 0.028 0.000 0.818 215 E CB -0.173 29.583 29.700 0.092 0.000 0.758 215 E HN 0.642 nan 8.360 nan 0.000 0.467 216 L N 0.360 121.608 121.223 0.041 0.000 2.109 216 L HA -0.103 4.688 4.340 0.751 0.000 0.207 216 L C 2.492 179.393 176.870 0.052 0.000 1.086 216 L CA 0.530 55.404 54.840 0.056 0.000 0.760 216 L CB -0.343 41.758 42.059 0.070 0.000 0.910 216 L HN 0.228 nan 8.230 nan 0.000 0.437 217 L N -0.177 121.064 121.223 0.029 0.000 2.093 217 L HA -0.168 4.623 4.340 0.751 0.000 0.208 217 L C 2.652 179.551 176.870 0.047 0.000 1.085 217 L CA 1.998 56.856 54.840 0.030 0.000 0.755 217 L CB -0.521 41.522 42.059 -0.027 0.000 0.904 217 L HN 0.465 nan 8.230 nan 0.000 0.435 218 T N -5.375 109.208 114.554 0.049 0.000 2.990 218 T HA 0.238 5.038 4.350 0.751 0.000 0.249 218 T C 1.482 176.192 174.700 0.016 0.000 1.039 218 T CA 0.534 62.658 62.100 0.041 0.000 1.036 218 T CB 0.843 69.740 68.868 0.050 0.000 0.994 218 T HN 0.385 nan 8.240 nan 0.000 0.489 219 G N 1.937 110.750 108.800 0.021 0.000 2.184 219 G HA2 -0.240 4.170 3.960 0.751 0.000 0.264 219 G HA3 -0.240 4.170 3.960 0.751 0.000 0.264 219 G C 0.059 174.959 174.900 -0.000 0.000 0.975 219 G CA 0.106 45.217 45.100 0.017 0.000 0.642 219 G HN 0.751 nan 8.290 nan 0.000 0.536 220 R N 0.220 120.706 120.500 -0.024 0.000 2.599 220 R HA 0.525 5.315 4.340 0.751 0.000 0.295 220 R C -0.282 175.956 176.300 -0.103 0.000 0.963 220 R CA -0.582 55.476 56.100 -0.071 0.000 0.883 220 R CB 1.215 31.455 30.300 -0.101 0.000 1.171 220 R HN 0.115 nan 8.270 nan 0.000 0.450 221 T N 3.492 117.954 114.554 -0.154 0.000 2.831 221 T HA -0.053 4.748 4.350 0.751 0.000 0.291 221 T C 1.448 175.951 174.700 -0.329 0.000 0.981 221 T CA -0.062 61.893 62.100 -0.241 0.000 1.174 221 T CB 0.361 68.958 68.868 -0.451 0.000 0.929 221 T HN 0.372 nan 8.240 nan 0.000 0.532 222 L N 3.616 124.612 121.223 -0.379 0.000 2.017 222 L HA 0.127 4.917 4.340 0.751 0.000 0.208 222 L C 0.470 176.860 176.870 -0.801 0.000 1.073 222 L CA 1.768 56.217 54.840 -0.652 0.000 0.745 222 L CB -0.224 41.325 42.059 -0.850 0.000 0.894 222 L HN 0.700 nan 8.230 nan 0.000 0.432 223 F N 0.676 120.488 119.950 -0.231 0.000 2.550 223 F HA 0.372 5.348 4.527 0.750 0.000 0.348 223 F C -1.879 173.627 175.800 -0.489 0.000 1.219 223 F CA -1.570 56.293 58.000 -0.230 0.000 1.203 223 F CB 0.528 39.494 39.000 -0.056 0.000 1.436 223 F HN -0.004 nan 8.300 nan 0.000 0.541 224 P HA 0.053 nan 4.420 nan 0.000 0.237 224 P C 0.698 177.663 177.300 -0.558 0.000 1.723 224 P CA 0.238 62.616 63.100 -1.204 0.000 0.882 224 P CB -0.080 31.099 31.700 -0.868 0.000 1.810 225 G N 0.962 109.663 108.800 -0.165 0.000 2.321 225 G HA2 0.063 4.474 3.960 0.751 0.000 0.237 225 G HA3 0.063 4.474 3.960 0.751 0.000 0.237 225 G C 1.243 176.344 174.900 0.335 0.000 1.282 225 G CA 0.050 45.237 45.100 0.144 0.000 0.886 225 G HN 0.306 nan 8.290 nan 0.000 0.528 226 T N -1.287 113.396 114.554 0.215 0.000 3.088 226 T HA 0.177 4.977 4.350 0.751 0.000 0.259 226 T C 0.503 175.315 174.700 0.188 0.000 1.122 226 T CA 0.946 63.176 62.100 0.216 0.000 1.095 226 T CB -0.278 68.671 68.868 0.134 0.000 0.930 226 T HN 0.775 nan 8.240 nan 0.000 0.508 227 D N -2.137 118.377 120.400 0.190 0.000 2.792 227 D HA 0.197 5.287 4.640 0.751 0.000 0.335 227 D C 0.408 176.858 176.300 0.250 0.000 1.353 227 D CA -0.924 53.189 54.000 0.189 0.000 0.839 227 D CB -0.026 40.833 40.800 0.099 0.000 1.396 227 D HN 0.022 nan 8.370 nan 0.000 0.479 228 H N -0.816 118.280 119.070 0.044 0.000 2.421 228 H HA 0.014 5.020 4.556 0.750 0.000 0.298 228 H C 1.437 176.774 175.328 0.015 0.000 1.087 228 H CA 1.173 57.237 56.048 0.026 0.000 1.330 228 H CB 0.158 29.923 29.762 0.005 0.000 1.388 228 H HN 0.261 nan 8.280 nan 0.000 0.526 229 I N 0.304 120.959 120.570 0.142 0.000 2.233 229 I HA -0.203 4.417 4.170 0.751 0.000 0.243 229 I C 2.338 178.499 176.117 0.074 0.000 1.093 229 I CA 1.060 62.410 61.300 0.082 0.000 1.380 229 I CB -0.149 37.885 38.000 0.058 0.000 1.067 229 I HN 0.131 nan 8.210 nan 0.000 0.413 230 D N 0.663 121.112 120.400 0.082 0.000 2.133 230 D HA -0.276 4.815 4.640 0.751 0.000 0.195 230 D C 2.096 178.431 176.300 0.060 0.000 0.997 230 D CA 1.505 55.549 54.000 0.073 0.000 0.840 230 D CB 0.010 40.863 40.800 0.088 0.000 0.947 230 D HN 0.145 nan 8.370 nan 0.000 0.452 231 Q N -0.000 119.845 119.800 0.075 0.000 2.045 231 Q HA -0.118 4.672 4.340 0.751 0.000 0.206 231 Q C 2.298 178.258 176.000 -0.066 0.000 0.991 231 Q CA 1.595 57.420 55.803 0.038 0.000 0.851 231 Q CB -0.521 28.246 28.738 0.049 0.000 0.911 231 Q HN 0.428 nan 8.270 nan 0.000 0.418 232 L N 0.394 121.581 121.223 -0.060 0.000 2.083 232 L HA -0.186 4.604 4.340 0.751 0.000 0.209 232 L C 2.619 179.456 176.870 -0.054 0.000 1.083 232 L CA 1.499 56.286 54.840 -0.087 0.000 0.752 232 L CB -0.708 41.330 42.059 -0.035 0.000 0.899 232 L HN 0.263 nan 8.230 nan 0.000 0.433 233 K N 1.088 121.485 120.400 -0.005 0.000 2.026 233 K HA -0.176 4.594 4.320 0.751 0.000 0.208 233 K C 2.083 178.684 176.600 0.000 0.000 1.048 233 K CA 1.500 57.795 56.287 0.013 0.000 0.929 233 K CB -0.155 32.367 32.500 0.037 0.000 0.713 233 K HN 0.310 nan 8.250 nan 0.000 0.439 234 L N 0.763 121.985 121.223 -0.002 0.000 2.083 234 L HA -0.159 4.632 4.340 0.751 0.000 0.209 234 L C 2.562 179.416 176.870 -0.028 0.000 1.083 234 L CA 0.911 55.780 54.840 0.048 0.000 0.752 234 L CB -0.339 41.793 42.059 0.123 0.000 0.899 234 L HN 0.182 nan 8.230 nan 0.000 0.433 235 I N -0.160 120.213 120.570 -0.327 0.000 2.202 235 I HA -0.303 4.318 4.170 0.751 0.000 0.242 235 I C 2.416 178.457 176.117 -0.127 0.000 1.091 235 I CA 1.383 62.331 61.300 -0.586 0.000 1.368 235 I CB -0.198 37.475 38.000 -0.546 0.000 1.058 235 I HN 0.215 nan 8.210 nan 0.000 0.410 236 L N 0.268 121.457 121.223 -0.056 0.000 2.131 236 L HA -0.185 4.605 4.340 0.751 0.000 0.210 236 L C 2.686 179.588 176.870 0.053 0.000 1.092 236 L CA 1.057 55.908 54.840 0.019 0.000 0.759 236 L CB -0.578 41.489 42.059 0.014 0.000 0.903 236 L HN 0.223 nan 8.230 nan 0.000 0.435 237 R N 0.279 120.808 120.500 0.049 0.000 2.152 237 R HA -0.189 4.601 4.340 0.751 0.000 0.232 237 R C 2.136 178.484 176.300 0.080 0.000 1.117 237 R CA 1.321 57.455 56.100 0.057 0.000 0.981 237 R CB 0.003 30.332 30.300 0.048 0.000 0.870 237 R HN 0.285 nan 8.270 nan 0.000 0.451 238 L N -0.277 121.027 121.223 0.136 0.000 2.286 238 L HA 0.037 4.827 4.340 0.751 0.000 0.203 238 L C 1.810 178.816 176.870 0.226 0.000 1.068 238 L CA 0.767 55.692 54.840 0.141 0.000 0.811 238 L CB 0.539 42.721 42.059 0.206 0.000 0.989 238 L HN 0.078 nan 8.230 nan 0.000 0.467 239 V N -2.268 117.803 119.914 0.262 0.000 3.650 239 V HA 0.576 5.146 4.120 0.751 0.000 0.271 239 V C 1.015 177.224 176.094 0.192 0.000 1.281 239 V CA 0.215 62.700 62.300 0.308 0.000 1.120 239 V CB -1.158 30.886 31.823 0.368 0.000 0.856 239 V HN 0.573 nan 8.190 nan 0.000 0.443 240 G N 1.300 110.181 108.800 0.136 0.000 2.829 240 G HA2 -0.116 4.295 3.960 0.751 0.000 0.628 240 G HA3 -0.116 4.295 3.960 0.751 0.000 0.628 240 G C -0.134 174.808 174.900 0.070 0.000 1.412 240 G CA -0.149 45.005 45.100 0.089 0.000 0.864 240 G HN 1.435 nan 8.290 nan 0.000 0.544 241 T N -0.202 114.381 114.554 0.048 0.000 2.868 241 T HA 0.588 5.389 4.350 0.751 0.000 0.292 241 T C -2.082 172.644 174.700 0.043 0.000 1.028 241 T CA -0.699 61.423 62.100 0.037 0.000 1.059 241 T CB 1.228 70.108 68.868 0.020 0.000 0.991 241 T HN 0.569 nan 8.240 nan 0.000 0.531 242 P HA 0.321 nan 4.420 nan 0.000 0.265 242 P C 0.481 177.807 177.300 0.043 0.000 1.193 242 P CA -0.072 63.058 63.100 0.049 0.000 0.765 242 P CB 0.183 31.920 31.700 0.062 0.000 0.823 243 G N 1.163 109.988 108.800 0.043 0.000 2.535 243 G HA2 0.399 4.809 3.960 0.751 0.000 0.303 243 G HA3 0.399 4.809 3.960 0.751 0.000 0.303 243 G C 1.097 176.019 174.900 0.037 0.000 1.237 243 G CA -0.102 45.020 45.100 0.036 0.000 0.986 243 G HN 0.464 nan 8.290 nan 0.000 0.494 244 A N -0.650 122.188 122.820 0.030 0.000 1.903 244 A HA -0.185 4.585 4.320 0.751 0.000 0.219 244 A C 2.093 179.698 177.584 0.034 0.000 1.191 244 A CA 2.436 54.491 52.037 0.029 0.000 0.638 244 A CB -0.726 18.288 19.000 0.023 0.000 0.823 244 A HN 0.807 nan 8.150 nan 0.000 0.451 245 E N -0.902 119.318 120.200 0.034 0.000 2.072 245 E HA -0.182 4.618 4.350 0.751 0.000 0.191 245 E C 1.894 178.523 176.600 0.047 0.000 0.985 245 E CA 1.287 57.708 56.400 0.036 0.000 0.801 245 E CB -0.214 29.504 29.700 0.031 0.000 0.750 245 E HN 0.434 nan 8.360 nan 0.000 0.452 246 L N 0.857 122.111 121.223 0.051 0.000 2.027 246 L HA -0.089 4.701 4.340 0.751 0.000 0.206 246 L C 2.149 179.075 176.870 0.093 0.000 1.074 246 L CA 1.495 56.375 54.840 0.068 0.000 0.745 246 L CB -0.519 41.575 42.059 0.058 0.000 0.898 246 L HN 0.254 nan 8.230 nan 0.000 0.433 247 L N -0.488 120.780 121.223 0.076 0.000 2.079 247 L HA -0.265 4.525 4.340 0.751 0.000 0.210 247 L C 2.529 179.439 176.870 0.066 0.000 1.081 247 L CA 1.350 56.234 54.840 0.073 0.000 0.752 247 L CB -0.607 41.483 42.059 0.051 0.000 0.896 247 L HN 0.262 nan 8.230 nan 0.000 0.433 248 K N 0.110 120.545 120.400 0.058 0.000 2.228 248 K HA -0.216 4.554 4.320 0.751 0.000 0.205 248 K C 1.625 178.265 176.600 0.068 0.000 1.045 248 K CA 1.335 57.653 56.287 0.052 0.000 0.931 248 K CB -0.052 32.475 32.500 0.046 0.000 0.727 248 K HN 0.390 nan 8.250 nan 0.000 0.458 249 K N 0.131 120.591 120.400 0.101 0.000 2.358 249 K HA 0.194 4.964 4.320 0.751 0.000 0.200 249 K C 0.216 176.930 176.600 0.190 0.000 1.030 249 K CA -0.057 56.315 56.287 0.142 0.000 1.097 249 K CB 0.651 33.245 32.500 0.157 0.000 0.862 249 K HN 0.056 nan 8.250 nan 0.000 0.534 250 I N 1.736 122.391 120.570 0.142 0.000 2.329 250 I HA -0.015 4.605 4.170 0.751 0.000 0.295 250 I C 1.410 177.500 176.117 -0.045 0.000 1.109 250 I CA -0.021 61.307 61.300 0.047 0.000 1.297 250 I CB 1.180 39.209 38.000 0.049 0.000 1.433 250 I HN 0.060 nan 8.210 nan 0.000 0.509 251 S N 3.824 119.456 115.700 -0.113 0.000 2.382 251 S HA -0.133 4.788 4.470 0.751 0.000 0.228 251 S C 1.231 175.748 174.600 -0.139 0.000 1.027 251 S CA 0.932 59.062 58.200 -0.117 0.000 0.991 251 S CB 0.091 63.202 63.200 -0.149 0.000 0.823 251 S HN 0.701 nan 8.310 nan 0.000 0.469 252 S N 1.045 116.618 115.700 -0.212 0.000 2.448 252 S HA 0.182 5.102 4.470 0.751 0.000 0.279 252 S C 0.804 175.339 174.600 -0.109 0.000 1.195 252 S CA -0.380 57.711 58.200 -0.182 0.000 1.051 252 S CB 0.944 63.987 63.200 -0.262 0.000 0.948 252 S HN 0.552 nan 8.310 nan 0.000 0.493 253 E N 3.944 124.100 120.200 -0.073 0.000 2.077 253 E HA -0.146 4.655 4.350 0.751 0.000 0.193 253 E C 1.934 178.521 176.600 -0.021 0.000 0.989 253 E CA 1.651 58.028 56.400 -0.039 0.000 0.800 253 E CB -0.224 29.457 29.700 -0.030 0.000 0.746 253 E HN 0.829 nan 8.360 nan 0.000 0.452 254 S N 0.115 115.796 115.700 -0.032 0.000 2.383 254 S HA -0.042 4.878 4.470 0.751 0.000 0.227 254 S C 2.188 176.795 174.600 0.013 0.000 1.026 254 S CA 0.859 59.053 58.200 -0.010 0.000 0.981 254 S CB -0.211 62.970 63.200 -0.032 0.000 0.818 254 S HN 0.378 nan 8.310 nan 0.000 0.472 255 A N 2.098 124.900 122.820 -0.030 0.000 1.877 255 A HA -0.021 4.749 4.320 0.751 0.000 0.216 255 A C 2.380 179.998 177.584 0.057 0.000 1.186 255 A CA 1.510 53.543 52.037 -0.006 0.000 0.620 255 A CB -0.766 18.175 19.000 -0.098 0.000 0.822 255 A HN 0.578 nan 8.150 nan 0.000 0.443 256 R N -0.324 120.188 120.500 0.020 0.000 2.062 256 R HA -0.127 4.663 4.340 0.751 0.000 0.231 256 R C 2.149 178.477 176.300 0.047 0.000 1.136 256 R CA 1.824 57.943 56.100 0.031 0.000 0.948 256 R CB -0.434 29.870 30.300 0.007 0.000 0.845 256 R HN 0.741 nan 8.270 nan 0.000 0.430 257 N N -0.909 117.820 118.700 0.047 0.000 2.036 257 N HA -0.270 4.920 4.740 0.751 0.000 0.195 257 N C 1.683 177.231 175.510 0.063 0.000 1.037 257 N CA 1.652 54.730 53.050 0.047 0.000 0.855 257 N CB -0.274 38.241 38.487 0.048 0.000 1.033 257 N HN 0.212 nan 8.380 nan 0.000 0.423 258 Y N 1.764 122.059 120.300 -0.010 0.000 2.097 258 Y HA -0.190 4.811 4.550 0.751 0.000 0.282 258 Y C 2.108 178.009 175.900 0.001 0.000 1.152 258 Y CA 1.456 59.553 58.100 -0.005 0.000 1.136 258 Y CB -0.340 38.115 38.460 -0.007 0.000 0.975 258 Y HN 0.039 nan 8.280 nan 0.000 0.498 259 I N 0.146 120.775 120.570 0.099 0.000 2.163 259 I HA -0.398 4.222 4.170 0.751 0.000 0.243 259 I C 2.265 178.354 176.117 -0.045 0.000 1.085 259 I CA 1.944 63.261 61.300 0.029 0.000 1.347 259 I CB -0.497 37.557 38.000 0.090 0.000 1.044 259 I HN 0.385 nan 8.210 nan 0.000 0.408 260 Q N -0.363 119.421 119.800 -0.027 0.000 2.297 260 Q HA -0.073 4.717 4.340 0.751 0.000 0.204 260 Q C 2.107 178.067 176.000 -0.067 0.000 0.962 260 Q CA 1.049 56.832 55.803 -0.033 0.000 0.879 260 Q CB -0.041 28.690 28.738 -0.011 0.000 0.947 260 Q HN 0.351 nan 8.270 nan 0.000 0.462 261 S N 0.241 115.872 115.700 -0.115 0.000 2.603 261 S HA 0.041 4.961 4.470 0.751 0.000 0.220 261 S C 0.360 174.842 174.600 -0.197 0.000 0.967 261 S CA -0.020 58.094 58.200 -0.144 0.000 0.920 261 S CB 0.119 63.224 63.200 -0.157 0.000 0.773 261 S HN 0.113 nan 8.310 nan 0.000 0.529 262 L N 2.193 123.283 121.223 -0.221 0.000 2.436 262 L HA 0.281 5.071 4.340 0.751 0.000 0.265 262 L C 0.640 177.448 176.870 -0.105 0.000 1.168 262 L CA 0.378 55.097 54.840 -0.202 0.000 0.815 262 L CB 0.238 42.181 42.059 -0.193 0.000 1.109 262 L HN -0.039 nan 8.230 nan 0.000 0.462 263 T N 3.721 118.228 114.554 -0.080 0.000 2.853 263 T HA 0.131 4.931 4.350 0.751 0.000 0.298 263 T C 0.140 174.822 174.700 -0.030 0.000 0.978 263 T CA -0.490 61.583 62.100 -0.045 0.000 1.152 263 T CB 0.109 68.956 68.868 -0.034 0.000 0.914 263 T HN 0.297 nan 8.240 nan 0.000 0.539 264 Q N 3.348 123.136 119.800 -0.019 0.000 2.314 264 Q HA 0.329 5.119 4.340 0.751 0.000 0.258 264 Q C -0.002 176.000 176.000 0.004 0.000 0.954 264 Q CA 0.091 55.890 55.803 -0.006 0.000 0.890 264 Q CB 0.864 29.601 28.738 -0.002 0.000 1.210 264 Q HN 0.588 nan 8.270 nan 0.000 0.410 265 M N 3.770 123.378 119.600 0.014 0.000 2.436 265 M HA 0.469 5.399 4.480 0.751 0.000 0.331 265 M C -2.268 174.052 176.300 0.035 0.000 1.135 265 M CA -2.065 53.250 55.300 0.024 0.000 0.987 265 M CB 1.497 34.115 32.600 0.030 0.000 1.687 265 M HN 0.234 nan 8.290 nan 0.000 0.445 266 P HA 0.213 nan 4.420 nan 0.000 0.281 266 P C -0.877 176.466 177.300 0.073 0.000 1.249 266 P CA -0.550 62.579 63.100 0.048 0.000 0.810 266 P CB 0.876 32.600 31.700 0.039 0.000 1.008 267 K N 3.323 123.777 120.400 0.090 0.000 2.419 267 K HA 0.069 4.839 4.320 0.751 0.000 0.282 267 K C 0.424 177.114 176.600 0.150 0.000 1.056 267 K CA 0.010 56.381 56.287 0.141 0.000 1.035 267 K CB -0.183 32.398 32.500 0.135 0.000 0.921 267 K HN 0.427 nan 8.250 nan 0.000 0.472 268 M N 3.268 122.971 119.600 0.171 0.000 2.245 268 M HA -0.121 4.810 4.480 0.751 0.000 0.312 268 M C 0.561 177.004 176.300 0.239 0.000 1.070 268 M CA 0.701 56.088 55.300 0.144 0.000 1.162 268 M CB 0.097 32.735 32.600 0.064 0.000 1.448 268 M HN 0.620 nan 8.290 nan 0.000 0.446 269 N N 0.695 119.493 118.700 0.163 0.000 2.402 269 N HA 0.142 5.333 4.740 0.751 0.000 0.252 269 N C 0.209 175.873 175.510 0.257 0.000 1.118 269 N CA -0.240 52.928 53.050 0.197 0.000 0.945 269 N CB 0.376 38.925 38.487 0.102 0.000 1.147 269 N HN 0.488 nan 8.380 nan 0.000 0.495 270 F N 2.418 122.408 119.950 0.066 0.000 2.192 270 F HA -0.269 4.708 4.527 0.750 0.000 0.301 270 F C 2.437 178.340 175.800 0.170 0.000 1.079 270 F CA 0.825 58.921 58.000 0.161 0.000 1.303 270 F CB 0.059 39.190 39.000 0.218 0.000 1.024 270 F HN 0.648 nan 8.300 nan 0.000 0.494 271 A N 0.307 123.297 122.820 0.284 0.000 1.933 271 A HA -0.206 4.564 4.320 0.751 0.000 0.218 271 A C 1.955 179.590 177.584 0.086 0.000 1.175 271 A CA 1.906 54.041 52.037 0.164 0.000 0.628 271 A CB -0.612 18.453 19.000 0.108 0.000 0.814 271 A HN 0.346 nan 8.150 nan 0.000 0.444 272 N N 0.085 118.815 118.700 0.049 0.000 2.216 272 N HA -0.082 5.108 4.740 0.751 0.000 0.183 272 N C 1.694 177.143 175.510 -0.103 0.000 1.017 272 N CA 1.558 54.598 53.050 -0.016 0.000 0.861 272 N CB -0.487 37.990 38.487 -0.016 0.000 0.986 272 N HN 0.296 nan 8.380 nan 0.000 0.428 273 V N 0.178 119.975 119.914 -0.194 0.000 2.358 273 V HA -0.108 4.463 4.120 0.751 0.000 0.246 273 V C 0.627 176.323 176.094 -0.663 0.000 1.047 273 V CA 1.244 63.237 62.300 -0.513 0.000 1.035 273 V CB -0.526 30.796 31.823 -0.834 0.000 0.658 273 V HN 0.118 nan 8.190 nan 0.000 0.452 274 F N 0.972 120.868 119.950 -0.090 0.000 2.701 274 F HA 0.489 5.467 4.527 0.751 0.000 0.315 274 F C 0.349 176.123 175.800 -0.044 0.000 1.277 274 F CA -0.917 57.035 58.000 -0.080 0.000 1.180 274 F CB -0.367 38.583 39.000 -0.084 0.000 1.273 274 F HN 0.013 nan 8.300 nan 0.000 0.532 275 I N -0.789 119.804 120.570 0.039 0.000 2.588 275 I HA 0.548 5.168 4.170 0.751 0.000 0.283 275 I C 1.307 177.447 176.117 0.039 0.000 1.119 275 I CA 0.083 61.403 61.300 0.033 0.000 1.419 275 I CB 0.229 38.227 38.000 -0.003 0.000 1.394 275 I HN 0.535 nan 8.210 nan 0.000 0.562 276 G N 3.339 112.163 108.800 0.039 0.000 2.225 276 G HA2 -0.213 4.197 3.960 0.751 0.000 0.254 276 G HA3 -0.213 4.197 3.960 0.751 0.000 0.254 276 G C 0.423 175.351 174.900 0.045 0.000 0.988 276 G CA -0.012 45.110 45.100 0.035 0.000 0.625 276 G HN 1.233 nan 8.290 nan 0.000 0.527 277 A N 0.220 123.076 122.820 0.060 0.000 2.407 277 A HA 0.551 5.322 4.320 0.751 0.000 0.248 277 A C 0.768 178.373 177.584 0.034 0.000 1.082 277 A CA 0.429 52.495 52.037 0.048 0.000 0.785 277 A CB 0.225 19.253 19.000 0.046 0.000 1.020 277 A HN 0.870 nan 8.150 nan 0.000 0.489 278 N N 1.930 120.655 118.700 0.042 0.000 2.217 278 N HA -0.043 5.147 4.740 0.751 0.000 0.268 278 N C -1.715 173.798 175.510 0.006 0.000 1.290 278 N CA -0.912 52.172 53.050 0.057 0.000 0.831 278 N CB 0.663 39.245 38.487 0.158 0.000 1.057 278 N HN 0.227 nan 8.380 nan 0.000 0.481 279 P HA -0.116 nan 4.420 nan 0.000 0.216 279 P C 1.522 178.814 177.300 -0.013 0.000 1.150 279 P CA 1.131 64.238 63.100 0.011 0.000 0.837 279 P CB 0.216 31.931 31.700 0.024 0.000 0.786 280 L N -1.246 119.985 121.223 0.014 0.000 2.083 280 L HA -0.171 4.619 4.340 0.751 0.000 0.209 280 L C 2.469 179.177 176.870 -0.270 0.000 1.083 280 L CA 1.450 56.313 54.840 0.038 0.000 0.752 280 L CB -1.121 41.059 42.059 0.202 0.000 0.899 280 L HN -0.037 nan 8.230 nan 0.000 0.433 281 A N -0.304 122.179 122.820 -0.561 0.000 1.902 281 A HA -0.153 4.618 4.320 0.751 0.000 0.217 281 A C 2.337 179.585 177.584 -0.559 0.000 1.181 281 A CA 1.834 53.258 52.037 -1.022 0.000 0.623 281 A CB -0.798 17.743 19.000 -0.766 0.000 0.818 281 A HN 0.186 nan 8.150 nan 0.000 0.443 282 V N 0.463 120.197 119.914 -0.301 0.000 2.295 282 V HA -0.267 4.303 4.120 0.751 0.000 0.246 282 V C 2.330 178.354 176.094 -0.116 0.000 1.049 282 V CA 2.489 64.700 62.300 -0.148 0.000 1.024 282 V CB -0.871 30.957 31.823 0.009 0.000 0.648 282 V HN 0.760 nan 8.190 nan 0.000 0.447 283 D N -0.285 120.050 120.400 -0.108 0.000 2.149 283 D HA -0.210 4.880 4.640 0.751 0.000 0.198 283 D C 1.935 178.142 176.300 -0.155 0.000 0.990 283 D CA 1.404 55.364 54.000 -0.067 0.000 0.839 283 D CB -0.071 40.765 40.800 0.061 0.000 0.948 283 D HN 0.316 nan 8.370 nan 0.000 0.460 284 L N 0.046 121.055 121.223 -0.357 0.000 2.044 284 L HA 0.042 4.833 4.340 0.751 0.000 0.205 284 L C 2.083 178.770 176.870 -0.304 0.000 1.075 284 L CA 1.327 55.851 54.840 -0.527 0.000 0.747 284 L CB -0.653 40.925 42.059 -0.801 0.000 0.903 284 L HN 0.170 nan 8.230 nan 0.000 0.435 285 L N -0.277 120.775 121.223 -0.285 0.000 2.051 285 L HA -0.288 4.503 4.340 0.751 0.000 0.214 285 L C 2.571 179.391 176.870 -0.082 0.000 1.076 285 L CA 1.794 56.531 54.840 -0.172 0.000 0.758 285 L CB -0.752 41.165 42.059 -0.238 0.000 0.890 285 L HN 0.406 nan 8.230 nan 0.000 0.433 286 E N 0.005 120.066 120.200 -0.231 0.000 2.160 286 E HA -0.240 4.560 4.350 0.751 0.000 0.195 286 E C 2.025 178.456 176.600 -0.280 0.000 0.991 286 E CA 1.150 57.229 56.400 -0.535 0.000 0.810 286 E CB -0.006 29.392 29.700 -0.503 0.000 0.742 286 E HN 0.513 nan 8.360 nan 0.000 0.466 287 K N -0.484 119.817 120.400 -0.164 0.000 2.361 287 K HA 0.110 4.880 4.320 0.751 0.000 0.196 287 K C 1.901 178.478 176.600 -0.039 0.000 1.039 287 K CA 0.343 56.581 56.287 -0.082 0.000 1.001 287 K CB 0.238 32.708 32.500 -0.049 0.000 0.795 287 K HN 0.076 nan 8.250 nan 0.000 0.495 288 M N 0.158 119.723 119.600 -0.059 0.000 2.429 288 M HA 0.050 4.981 4.480 0.751 0.000 0.265 288 M C 0.743 177.032 176.300 -0.018 0.000 1.120 288 M CA 0.934 56.217 55.300 -0.029 0.000 1.173 288 M CB 0.392 32.945 32.600 -0.079 0.000 1.343 288 M HN -0.027 nan 8.290 nan 0.000 0.464 289 L N 1.652 122.833 121.223 -0.069 0.000 2.865 289 L HA 0.251 5.042 4.340 0.751 0.000 0.233 289 L C -0.842 176.137 176.870 0.181 0.000 1.320 289 L CA -0.630 54.115 54.840 -0.158 0.000 1.225 289 L CB -0.327 41.664 42.059 -0.113 0.000 1.542 289 L HN -0.046 nan 8.230 nan 0.000 0.432 290 V N 0.506 120.588 119.914 0.280 0.000 2.472 290 V HA 0.128 4.699 4.120 0.751 0.000 0.290 290 V C 0.967 177.288 176.094 0.379 0.000 1.037 290 V CA -0.546 61.912 62.300 0.264 0.000 0.908 290 V CB 2.618 34.511 31.823 0.117 0.000 0.985 290 V HN 0.316 nan 8.190 nan 0.000 0.454 291 L N 2.194 123.562 121.223 0.242 0.000 2.027 291 L HA 0.074 4.864 4.340 0.751 0.000 0.206 291 L C 1.225 178.072 176.870 -0.039 0.000 1.074 291 L CA 1.601 56.486 54.840 0.076 0.000 0.745 291 L CB -0.391 41.698 42.059 0.050 0.000 0.898 291 L HN 0.825 nan 8.230 nan 0.000 0.433 292 D N -1.273 119.125 120.400 -0.003 0.000 2.358 292 D HA -0.019 5.072 4.640 0.751 0.000 0.258 292 D C 1.283 177.561 176.300 -0.038 0.000 1.223 292 D CA 0.701 54.674 54.000 -0.044 0.000 0.886 292 D CB 1.179 41.977 40.800 -0.003 0.000 1.120 292 D HN 0.286 nan 8.370 nan 0.000 0.482 293 S N 2.561 118.196 115.700 -0.108 0.000 2.522 293 S HA -0.103 4.818 4.470 0.751 0.000 0.227 293 S C 0.946 175.527 174.600 -0.033 0.000 0.986 293 S CA 0.299 58.455 58.200 -0.074 0.000 0.929 293 S CB 0.124 63.228 63.200 -0.161 0.000 0.769 293 S HN 0.434 nan 8.310 nan 0.000 0.529 294 D N 1.549 121.930 120.400 -0.031 0.000 2.277 294 D HA 0.052 5.142 4.640 0.751 0.000 0.208 294 D C 1.509 177.815 176.300 0.011 0.000 0.962 294 D CA 0.662 54.658 54.000 -0.007 0.000 0.865 294 D CB 0.002 40.801 40.800 -0.001 0.000 0.939 294 D HN 0.342 nan 8.370 nan 0.000 0.510 295 K N 0.518 120.927 120.400 0.016 0.000 2.379 295 K HA 0.131 4.902 4.320 0.751 0.000 0.194 295 K C 0.770 177.392 176.600 0.036 0.000 1.031 295 K CA -0.068 56.234 56.287 0.025 0.000 1.037 295 K CB 0.557 33.072 32.500 0.025 0.000 0.824 295 K HN 0.103 nan 8.250 nan 0.000 0.516 296 R N 0.931 121.461 120.500 0.049 0.000 2.643 296 R HA 0.153 4.943 4.340 0.751 0.000 0.270 296 R C 0.556 176.889 176.300 0.054 0.000 1.061 296 R CA -0.242 55.897 56.100 0.066 0.000 1.107 296 R CB 0.464 30.824 30.300 0.100 0.000 0.999 296 R HN 0.067 nan 8.270 nan 0.000 0.460 297 I N 1.767 122.368 120.570 0.052 0.000 2.813 297 I HA -0.072 4.548 4.170 0.751 0.000 0.287 297 I C 0.805 176.965 176.117 0.072 0.000 1.196 297 I CA 0.457 61.793 61.300 0.060 0.000 1.421 297 I CB 0.798 38.832 38.000 0.058 0.000 1.365 297 I HN 0.740 nan 8.210 nan 0.000 0.591 298 T N 3.648 118.248 114.554 0.076 0.000 2.847 298 T HA 0.465 5.265 4.350 0.751 0.000 0.279 298 T C 1.047 175.805 174.700 0.096 0.000 0.984 298 T CA -0.164 61.991 62.100 0.091 0.000 0.988 298 T CB 1.533 70.450 68.868 0.081 0.000 1.040 298 T HN 0.715 nan 8.240 nan 0.000 0.528 299 A N 1.050 123.937 122.820 0.112 0.000 1.877 299 A HA 0.173 4.943 4.320 0.751 0.000 0.216 299 A C 2.692 180.304 177.584 0.048 0.000 1.186 299 A CA 2.047 54.117 52.037 0.055 0.000 0.620 299 A CB -1.668 17.340 19.000 0.014 0.000 0.822 299 A HN 1.296 nan 8.150 nan 0.000 0.443 300 A N -0.605 122.257 122.820 0.069 0.000 1.859 300 A HA -0.299 4.471 4.320 0.751 0.000 0.217 300 A C 2.141 179.778 177.584 0.087 0.000 1.198 300 A CA 2.000 54.084 52.037 0.078 0.000 0.629 300 A CB -0.824 18.224 19.000 0.081 0.000 0.830 300 A HN 0.662 nan 8.150 nan 0.000 0.446 301 Q N -0.886 118.966 119.800 0.087 0.000 2.096 301 Q HA -0.111 4.679 4.340 0.751 0.000 0.204 301 Q C 2.396 178.468 176.000 0.121 0.000 0.982 301 Q CA 1.494 57.352 55.803 0.093 0.000 0.850 301 Q CB -0.405 28.385 28.738 0.087 0.000 0.901 301 Q HN 0.706 nan 8.270 nan 0.000 0.422 302 A N 0.719 123.620 122.820 0.134 0.000 1.969 302 A HA -0.128 4.643 4.320 0.751 0.000 0.218 302 A C 2.038 179.805 177.584 0.305 0.000 1.169 302 A CA 0.876 53.041 52.037 0.214 0.000 0.635 302 A CB -0.595 18.510 19.000 0.176 0.000 0.810 302 A HN 0.298 nan 8.150 nan 0.000 0.445 303 L N -0.924 120.388 121.223 0.150 0.000 2.127 303 L HA -0.220 4.571 4.340 0.751 0.000 0.211 303 L C 2.731 179.587 176.870 -0.025 0.000 1.089 303 L CA 1.121 56.035 54.840 0.122 0.000 0.757 303 L CB -0.307 41.821 42.059 0.114 0.000 0.899 303 L HN 0.448 nan 8.230 nan 0.000 0.434 304 A N -2.430 120.306 122.820 -0.139 0.000 2.251 304 A HA -0.043 4.727 4.320 0.751 0.000 0.209 304 A C 0.965 178.520 177.584 -0.049 0.000 1.187 304 A CA -0.124 51.692 52.037 -0.370 0.000 0.823 304 A CB -0.594 18.332 19.000 -0.124 0.000 0.846 304 A HN 0.328 nan 8.150 nan 0.000 0.486 305 H N -0.233 118.878 119.070 0.069 0.000 2.771 305 H HA 0.317 5.324 4.556 0.750 0.000 0.364 305 H C 1.402 176.768 175.328 0.062 0.000 1.133 305 H CA 0.481 56.577 56.048 0.080 0.000 1.423 305 H CB 1.206 31.039 29.762 0.118 0.000 1.425 305 H HN 0.138 nan 8.280 nan 0.000 0.606 306 A N 4.723 127.386 122.820 -0.261 0.000 2.019 306 A HA -0.234 4.537 4.320 0.751 0.000 0.219 306 A C 1.975 179.601 177.584 0.070 0.000 1.164 306 A CA 1.073 53.056 52.037 -0.091 0.000 0.644 306 A CB -0.855 18.037 19.000 -0.180 0.000 0.805 306 A HN 0.837 nan 8.150 nan 0.000 0.449 307 Y N -0.409 119.925 120.300 0.056 0.000 2.298 307 Y HA -0.187 4.813 4.550 0.750 0.000 0.287 307 Y C 0.957 176.696 175.900 -0.268 0.000 1.164 307 Y CA 1.246 59.227 58.100 -0.198 0.000 1.229 307 Y CB -0.372 37.793 38.460 -0.493 0.000 0.977 307 Y HN 0.348 nan 8.280 nan 0.000 0.538 308 F N -1.371 118.679 119.950 0.168 0.000 2.684 308 F HA 0.362 5.341 4.527 0.754 0.000 0.298 308 F C 1.926 177.759 175.800 0.054 0.000 1.120 308 F CA 0.068 58.130 58.000 0.104 0.000 1.332 308 F CB -0.354 38.807 39.000 0.269 0.000 0.986 308 F HN 0.018 nan 8.300 nan 0.000 0.524 309 A N 0.093 122.982 122.820 0.115 0.000 1.958 309 A HA -0.303 4.468 4.320 0.751 0.000 0.221 309 A C 2.044 179.597 177.584 -0.052 0.000 1.178 309 A CA 1.863 53.931 52.037 0.051 0.000 0.642 309 A CB -0.433 18.566 19.000 -0.001 0.000 0.816 309 A HN 0.381 nan 8.150 nan 0.000 0.453 310 Q N -2.653 117.026 119.800 -0.203 0.000 2.444 310 Q HA 0.142 4.932 4.340 0.751 0.000 0.206 310 Q C 0.588 176.151 176.000 -0.728 0.000 0.948 310 Q CA 0.828 56.349 55.803 -0.469 0.000 0.946 310 Q CB -0.077 28.293 28.738 -0.613 0.000 1.027 310 Q HN 0.887 nan 8.270 nan 0.000 0.513 311 Y N -3.371 116.823 120.300 -0.177 0.000 2.550 311 Y HA 0.159 5.160 4.550 0.751 0.000 0.275 311 Y C 0.385 176.018 175.900 -0.446 0.000 1.148 311 Y CA -0.663 57.183 58.100 -0.422 0.000 1.200 311 Y CB 0.410 38.407 38.460 -0.772 0.000 1.299 311 Y HN 0.012 nan 8.280 nan 0.000 0.509 312 H N 1.833 120.812 119.070 -0.151 0.000 2.964 312 H HA 0.239 5.244 4.556 0.750 0.000 0.328 312 H C -0.992 174.390 175.328 0.089 0.000 1.030 312 H CA 0.298 56.400 56.048 0.089 0.000 1.445 312 H CB 0.532 30.415 29.762 0.201 0.000 1.449 312 H HN 0.083 nan 8.280 nan 0.000 0.581 313 D N 6.563 126.805 120.400 -0.264 0.000 2.319 313 D HA 0.142 5.232 4.640 0.751 0.000 0.237 313 D C -2.162 173.988 176.300 -0.250 0.000 1.353 313 D CA -1.891 51.952 54.000 -0.261 0.000 0.992 313 D CB 1.382 42.151 40.800 -0.052 0.000 1.368 313 D HN 0.361 nan 8.370 nan 0.000 0.564 314 P HA -0.083 nan 4.420 nan 0.000 0.221 314 P C 0.249 177.549 177.300 -0.000 0.000 1.145 314 P CA 0.891 63.932 63.100 -0.098 0.000 0.795 314 P CB 0.521 32.199 31.700 -0.037 0.000 0.775 315 D N -0.917 119.472 120.400 -0.019 0.000 2.339 315 D HA 0.001 5.091 4.640 0.751 0.000 0.217 315 D C 0.406 176.718 176.300 0.020 0.000 1.050 315 D CA 0.568 54.574 54.000 0.009 0.000 0.856 315 D CB -0.034 40.765 40.800 -0.001 0.000 0.922 315 D HN 0.184 nan 8.370 nan 0.000 0.518 316 D N 0.610 121.028 120.400 0.029 0.000 2.819 316 D HA 0.056 5.147 4.640 0.751 0.000 0.326 316 D C -0.591 175.757 176.300 0.080 0.000 1.408 316 D CA -0.135 53.891 54.000 0.043 0.000 0.811 316 D CB 0.096 40.917 40.800 0.034 0.000 1.148 316 D HN -0.086 nan 8.370 nan 0.000 0.457 317 E N 1.625 121.885 120.200 0.100 0.000 3.406 317 E HA 0.237 5.037 4.350 0.751 0.000 0.210 317 E C -2.335 174.359 176.600 0.157 0.000 1.167 317 E CA -1.646 54.836 56.400 0.135 0.000 1.132 317 E CB 1.256 31.049 29.700 0.153 0.000 1.309 317 E HN 0.251 nan 8.360 nan 0.000 0.424 318 P HA -0.002 nan 4.420 nan 0.000 0.272 318 P C 0.128 177.610 177.300 0.302 0.000 1.223 318 P CA -0.271 62.959 63.100 0.216 0.000 0.784 318 P CB 0.978 32.803 31.700 0.207 0.000 0.923 319 V N -1.426 118.621 119.914 0.222 0.000 2.973 319 V HA 0.808 5.378 4.120 0.751 0.000 0.314 319 V C 0.117 176.258 176.094 0.078 0.000 1.066 319 V CA -1.238 61.137 62.300 0.125 0.000 1.021 319 V CB 0.734 32.585 31.823 0.047 0.000 1.076 319 V HN 0.699 nan 8.190 nan 0.000 0.462 320 A N 1.362 123.980 122.820 -0.336 0.000 2.340 320 A HA 0.471 5.241 4.320 0.751 0.000 0.268 320 A C 0.068 177.624 177.584 -0.047 0.000 1.100 320 A CA -0.445 51.329 52.037 -0.438 0.000 0.803 320 A CB -0.241 18.280 19.000 -0.798 0.000 1.043 320 A HN 0.977 nan 8.150 nan 0.000 0.488 321 D N 1.815 122.241 120.400 0.044 0.000 2.478 321 D HA 0.194 5.285 4.640 0.751 0.000 0.234 321 D C -2.245 174.211 176.300 0.260 0.000 1.154 321 D CA -0.129 53.949 54.000 0.130 0.000 0.874 321 D CB -0.095 40.768 40.800 0.105 0.000 1.198 321 D HN 0.233 nan 8.370 nan 0.000 0.455 322 P HA -0.002 nan 4.420 nan 0.000 0.265 322 P C -0.819 176.571 177.300 0.151 0.000 1.193 322 P CA 0.134 63.316 63.100 0.138 0.000 0.765 322 P CB 0.159 31.906 31.700 0.079 0.000 0.823 323 Y N 2.685 122.903 120.300 -0.137 0.000 2.334 323 Y HA 0.333 5.171 4.550 0.481 0.000 0.336 323 Y C -0.386 175.434 175.900 -0.133 0.000 0.960 323 Y CA -1.316 56.580 58.100 -0.340 0.000 1.164 323 Y CB 0.806 38.947 38.460 -0.531 0.000 1.155 323 Y HN 0.264 nan 8.280 nan 0.000 0.478 324 D N 5.041 125.089 120.400 -0.587 0.000 2.347 324 D HA 0.125 5.215 4.640 0.751 0.000 0.235 324 D C -0.183 175.814 176.300 -0.505 0.000 1.149 324 D CA -0.234 53.534 54.000 -0.388 0.000 0.850 324 D CB 0.781 41.472 40.800 -0.181 0.000 1.061 324 D HN 0.724 nan 8.370 nan 0.000 0.487 325 Q N 2.207 121.809 119.800 -0.329 0.000 2.206 325 Q HA 0.106 4.897 4.340 0.751 0.000 0.265 325 Q C 0.678 176.535 176.000 -0.238 0.000 0.866 325 Q CA -0.346 55.317 55.803 -0.234 0.000 1.073 325 Q CB 0.223 28.845 28.738 -0.193 0.000 1.165 325 Q HN 0.376 nan 8.270 nan 0.000 0.465 326 S N 0.926 116.579 115.700 -0.079 0.000 2.400 326 S HA -0.240 4.680 4.470 0.751 0.000 0.232 326 S C 1.708 176.324 174.600 0.026 0.000 1.025 326 S CA 1.039 59.218 58.200 -0.035 0.000 0.993 326 S CB -0.987 62.221 63.200 0.014 0.000 0.808 326 S HN 0.662 nan 8.310 nan 0.000 0.478 327 F N 2.545 122.556 119.950 0.102 0.000 2.225 327 F HA -0.036 4.928 4.527 0.729 0.000 0.302 327 F C 1.980 177.935 175.800 0.259 0.000 1.068 327 F CA 1.394 59.541 58.000 0.245 0.000 1.327 327 F CB -0.732 38.526 39.000 0.430 0.000 1.043 327 F HN 0.076 nan 8.300 nan 0.000 0.506 328 E N 1.036 120.802 120.200 -0.724 0.000 2.160 328 E HA -0.178 4.622 4.350 0.751 0.000 0.195 328 E C 2.292 178.814 176.600 -0.130 0.000 0.991 328 E CA 1.507 57.579 56.400 -0.547 0.000 0.810 328 E CB -0.567 28.810 29.700 -0.538 0.000 0.742 328 E HN 0.658 nan 8.360 nan 0.000 0.466 329 S N -0.123 115.543 115.700 -0.058 0.000 2.605 329 S HA 0.142 5.062 4.470 0.751 0.000 0.217 329 S C 0.790 175.437 174.600 0.079 0.000 0.958 329 S CA -0.300 57.904 58.200 0.007 0.000 0.919 329 S CB 0.181 63.373 63.200 -0.013 0.000 0.780 329 S HN -0.019 nan 8.310 nan 0.000 0.507 330 R N 1.456 122.059 120.500 0.172 0.000 2.428 330 R HA 0.475 5.265 4.340 0.751 0.000 0.294 330 R C -1.282 175.177 176.300 0.265 0.000 1.000 330 R CA -0.487 55.724 56.100 0.185 0.000 0.960 330 R CB 0.628 31.033 30.300 0.175 0.000 1.076 330 R HN 0.237 nan 8.270 nan 0.000 0.475 331 D N 3.763 124.248 120.400 0.142 0.000 2.440 331 D HA 0.331 5.421 4.640 0.751 0.000 0.239 331 D C -0.349 175.968 176.300 0.029 0.000 1.084 331 D CA -0.156 53.936 54.000 0.153 0.000 0.843 331 D CB 1.335 42.194 40.800 0.098 0.000 1.097 331 D HN 0.212 nan 8.370 nan 0.000 0.531 332 L N 0.885 122.108 121.223 0.001 0.000 2.257 332 L HA 0.485 5.276 4.340 0.751 0.000 0.257 332 L C -0.532 176.243 176.870 -0.158 0.000 1.033 332 L CA -1.252 53.403 54.840 -0.309 0.000 0.835 332 L CB 1.325 42.773 42.059 -1.019 0.000 1.398 332 L HN -0.004 nan 8.230 nan 0.000 0.429 333 L N 0.791 121.891 121.223 -0.206 0.000 2.399 333 L HA 0.297 5.087 4.340 0.751 0.000 0.266 333 L C 1.294 178.162 176.870 -0.004 0.000 1.114 333 L CA 0.257 55.058 54.840 -0.064 0.000 0.804 333 L CB 0.882 42.893 42.059 -0.080 0.000 1.146 333 L HN 0.517 nan 8.230 nan 0.000 0.451 334 I N 0.807 121.440 120.570 0.106 0.000 2.113 334 I HA -0.339 4.281 4.170 0.751 0.000 0.242 334 I C 1.343 177.506 176.117 0.076 0.000 1.064 334 I CA 1.478 62.881 61.300 0.173 0.000 1.320 334 I CB -0.079 37.997 38.000 0.127 0.000 1.028 334 I HN 0.673 nan 8.210 nan 0.000 0.406 335 D N 0.418 120.807 120.400 -0.018 0.000 2.310 335 D HA -0.136 4.955 4.640 0.751 0.000 0.212 335 D C 2.021 178.261 176.300 -0.100 0.000 0.965 335 D CA 0.933 54.888 54.000 -0.075 0.000 0.879 335 D CB -0.075 40.678 40.800 -0.078 0.000 0.921 335 D HN 0.515 nan 8.370 nan 0.000 0.510 336 E N -0.510 119.600 120.200 -0.149 0.000 2.086 336 E HA -0.089 4.711 4.350 0.751 0.000 0.190 336 E C 2.044 178.486 176.600 -0.262 0.000 0.975 336 E CA 0.371 56.618 56.400 -0.255 0.000 0.813 336 E CB -0.099 29.368 29.700 -0.388 0.000 0.768 336 E HN 0.373 nan 8.360 nan 0.000 0.457 337 W N 1.919 123.166 121.300 -0.089 0.000 2.335 337 W HA -0.217 4.886 4.660 0.739 0.000 0.311 337 W C 2.524 179.044 176.519 0.002 0.000 1.213 337 W CA 1.055 58.346 57.345 -0.091 0.000 1.274 337 W CB -0.060 29.419 29.460 0.030 0.000 1.148 337 W HN 0.023 nan 8.180 nan 0.000 0.498 338 K N 0.479 120.980 120.400 0.169 0.000 2.044 338 K HA -0.258 4.512 4.320 0.751 0.000 0.210 338 K C 2.279 178.925 176.600 0.076 0.000 1.049 338 K CA 2.170 58.346 56.287 -0.184 0.000 0.927 338 K CB -0.700 31.383 32.500 -0.696 0.000 0.713 338 K HN -0.016 nan 8.250 nan 0.000 0.443 339 S N -0.048 115.671 115.700 0.031 0.000 2.383 339 S HA -0.036 4.884 4.470 0.751 0.000 0.227 339 S C 1.926 176.609 174.600 0.139 0.000 1.026 339 S CA 0.907 59.154 58.200 0.078 0.000 0.981 339 S CB -0.294 62.901 63.200 -0.009 0.000 0.818 339 S HN 0.399 nan 8.310 nan 0.000 0.472 340 L N 0.859 122.131 121.223 0.082 0.000 2.083 340 L HA -0.091 4.700 4.340 0.751 0.000 0.209 340 L C 2.817 179.896 176.870 0.348 0.000 1.083 340 L CA 1.601 56.503 54.840 0.103 0.000 0.752 340 L CB -1.000 40.924 42.059 -0.226 0.000 0.899 340 L HN 0.348 nan 8.230 nan 0.000 0.433 341 T N -1.494 113.339 114.554 0.464 0.000 2.701 341 T HA -0.239 4.562 4.350 0.751 0.000 0.263 341 T C 1.684 176.612 174.700 0.381 0.000 1.040 341 T CA 1.301 63.738 62.100 0.563 0.000 1.147 341 T CB -0.430 68.893 68.868 0.758 0.000 0.865 341 T HN 0.207 nan 8.240 nan 0.000 0.426 342 Y N 2.635 123.033 120.300 0.163 0.000 2.030 342 Y HA -0.306 4.697 4.550 0.754 0.000 0.272 342 Y C 2.108 177.929 175.900 -0.131 0.000 1.185 342 Y CA 1.861 59.776 58.100 -0.309 0.000 1.120 342 Y CB -0.802 37.444 38.460 -0.357 0.000 0.955 342 Y HN 0.209 nan 8.280 nan 0.000 0.495 343 D N -0.190 120.203 120.400 -0.012 0.000 2.149 343 D HA -0.189 4.902 4.640 0.751 0.000 0.194 343 D C 2.069 178.347 176.300 -0.037 0.000 1.001 343 D CA 1.768 55.739 54.000 -0.049 0.000 0.849 343 D CB -0.271 40.564 40.800 0.058 0.000 0.939 343 D HN 0.480 nan 8.370 nan 0.000 0.449 344 E N 0.181 120.414 120.200 0.056 0.000 2.152 344 E HA -0.061 4.739 4.350 0.751 0.000 0.192 344 E C 2.447 179.080 176.600 0.055 0.000 0.983 344 E CA 0.147 56.593 56.400 0.076 0.000 0.818 344 E CB -0.146 29.614 29.700 0.100 0.000 0.758 344 E HN 0.189 nan 8.360 nan 0.000 0.467 345 V N 1.587 121.489 119.914 -0.021 0.000 2.261 345 V HA -0.257 4.314 4.120 0.751 0.000 0.246 345 V C 2.343 178.399 176.094 -0.063 0.000 1.047 345 V CA 1.357 63.623 62.300 -0.056 0.000 1.015 345 V CB -0.404 31.328 31.823 -0.152 0.000 0.642 345 V HN 0.159 nan 8.190 nan 0.000 0.446 346 I N 1.048 121.473 120.570 -0.242 0.000 2.179 346 I HA -0.176 4.445 4.170 0.751 0.000 0.242 346 I C 2.589 178.676 176.117 -0.050 0.000 1.088 346 I CA 2.115 63.290 61.300 -0.208 0.000 1.357 346 I CB -1.084 36.693 38.000 -0.373 0.000 1.051 346 I HN 0.492 nan 8.210 nan 0.000 0.409 347 S N -0.118 115.568 115.700 -0.023 0.000 2.660 347 S HA -0.076 4.845 4.470 0.751 0.000 0.223 347 S C 0.792 175.425 174.600 0.054 0.000 0.963 347 S CA -0.409 57.799 58.200 0.014 0.000 0.932 347 S CB -1.105 62.104 63.200 0.015 0.000 0.775 347 S HN 0.175 nan 8.310 nan 0.000 0.531 348 F N 2.664 122.602 119.950 -0.021 0.000 2.504 348 F HA 0.453 5.422 4.527 0.736 0.000 0.369 348 F C -0.416 175.388 175.800 0.007 0.000 1.082 348 F CA -0.622 57.379 58.000 0.001 0.000 1.216 348 F CB 0.861 39.870 39.000 0.015 0.000 1.108 348 F HN -0.060 nan 8.300 nan 0.000 0.554 349 V N 8.609 127.979 119.914 -0.907 0.000 2.311 349 V HA 0.294 4.865 4.120 0.751 0.000 0.275 349 V C -1.954 173.554 176.094 -0.977 0.000 1.022 349 V CA -1.816 60.080 62.300 -0.674 0.000 0.830 349 V CB 0.677 32.292 31.823 -0.347 0.000 1.012 349 V HN 0.655 nan 8.190 nan 0.000 0.452 350 P HA 0.174 nan 4.420 nan 0.000 0.265 350 P C -2.388 174.814 177.300 -0.164 0.000 1.187 350 P CA -0.700 62.269 63.100 -0.220 0.000 0.766 350 P CB -0.122 31.611 31.700 0.055 0.000 0.820 351 P HA 0.257 nan 4.420 nan 0.000 0.274 351 P C -2.173 175.114 177.300 -0.022 0.000 1.246 351 P CA -1.330 61.743 63.100 -0.045 0.000 0.795 351 P CB -0.823 30.876 31.700 -0.002 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726