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 3cg1_1_A DATA FIRST_RESID 32 DATA SEQUENCE EVTLIVFHAG SLSVPFQEVE KEFSEYAERN LGIKVSFQDE ASGSVMAVRK DATA SEQUENCE VTDLGRKADV IGVADYTLIP QLLIPNYTDF YVLFATNEIV IAFTDKSRYV DATA SEQUENCE EEMKSNPDKW YEILAREDVR FGFSDPNQDP CGYRSLMVIK LADLYYGKEI DATA SEQUENCE FKELIEENTN IYSNGTQIYA PKEITVNPGK IVIRPKETDL LGLVESGSID DATA SEQUENCE YIFIYKSVAK QHNLSYITLP SEINLGDFSK EKFYGQISIT LGSTGKTIKA DATA SEQUENCE KPIVYGVTVL KDAPNREVAI EFLRYLLSEN GKRIFEKNHQ DFL 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.569 176.600 -0.052 0.000 1.382 32 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 32 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 33 V N 1.684 121.554 119.914 -0.074 0.000 2.789 33 V HA 0.565 4.682 4.120 -0.005 0.000 0.311 33 V C -0.494 175.512 176.094 -0.146 0.000 1.073 33 V CA -0.594 61.651 62.300 -0.091 0.000 0.921 33 V CB 2.385 34.158 31.823 -0.084 0.000 1.009 33 V HN 0.710 nan 8.190 nan 0.000 0.426 34 T N 5.575 120.045 114.554 -0.141 0.000 2.809 34 T HA 0.547 4.894 4.350 -0.005 0.000 0.296 34 T C -0.351 174.225 174.700 -0.208 0.000 1.015 34 T CA -0.281 61.711 62.100 -0.181 0.000 0.954 34 T CB 0.598 69.413 68.868 -0.088 0.000 0.950 34 T HN 0.345 nan 8.240 nan 0.000 0.450 35 L N 4.067 125.066 121.223 -0.375 0.000 2.349 35 L HA 0.430 4.767 4.340 -0.005 0.000 0.275 35 L C 0.050 176.831 176.870 -0.150 0.000 1.115 35 L CA -0.878 53.778 54.840 -0.306 0.000 0.820 35 L CB 0.598 42.355 42.059 -0.503 0.000 1.135 35 L HN 0.404 nan 8.230 nan 0.000 0.445 36 I N 4.521 125.022 120.570 -0.116 0.000 2.304 36 I HA 0.256 4.423 4.170 -0.005 0.000 0.291 36 I C -0.052 175.974 176.117 -0.152 0.000 1.018 36 I CA -0.266 60.971 61.300 -0.104 0.000 1.260 36 I CB 1.305 39.191 38.000 -0.190 0.000 1.390 36 I HN 0.181 nan 8.210 nan 0.000 0.475 37 V N 7.320 127.248 119.914 0.024 0.000 2.444 37 V HA 0.428 4.545 4.120 -0.005 0.000 0.294 37 V C -0.515 175.794 176.094 0.359 0.000 1.022 37 V CA -0.595 61.793 62.300 0.147 0.000 0.850 37 V CB 1.805 33.812 31.823 0.307 0.000 0.992 37 V HN 0.290 nan 8.190 nan 0.000 0.426 38 F N 4.775 124.828 119.950 0.171 0.000 2.427 38 F HA 0.762 5.285 4.527 -0.005 0.000 0.346 38 F C 0.308 176.182 175.800 0.123 0.000 1.120 38 F CA -1.094 56.941 58.000 0.058 0.000 1.033 38 F CB 1.137 40.150 39.000 0.022 0.000 1.126 38 F HN 0.819 nan 8.300 nan 0.000 0.462 39 H N -0.328 118.895 119.070 0.255 0.000 3.008 39 H HA 0.800 5.353 4.556 -0.005 0.000 0.354 39 H C -0.970 174.370 175.328 0.020 0.000 1.252 39 H CA -1.502 54.607 56.048 0.102 0.000 1.117 39 H CB 0.614 30.361 29.762 -0.024 0.000 1.857 39 H HN 0.725 nan 8.280 nan 0.000 0.547 40 A N 0.684 123.599 122.820 0.158 0.000 2.531 40 A HA 0.349 4.666 4.320 -0.005 0.000 0.236 40 A C 1.733 179.433 177.584 0.192 0.000 1.062 40 A CA 0.387 52.480 52.037 0.094 0.000 0.760 40 A CB -0.628 18.386 19.000 0.022 0.000 0.995 40 A HN 1.141 nan 8.150 nan 0.000 0.501 41 G N 0.783 109.649 108.800 0.111 0.000 2.442 41 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.219 41 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.219 41 G C 1.733 176.733 174.900 0.166 0.000 1.141 41 G CA 1.467 46.647 45.100 0.133 0.000 0.763 41 G HN 1.377 nan 8.290 nan 0.000 0.554 42 S N 0.079 115.882 115.700 0.173 0.000 2.474 42 S HA 0.127 4.593 4.470 -0.005 0.000 0.235 42 S C 2.029 176.682 174.600 0.088 0.000 0.997 42 S CA 0.506 58.808 58.200 0.169 0.000 0.949 42 S CB -0.179 63.120 63.200 0.164 0.000 0.766 42 S HN 0.282 nan 8.310 nan 0.000 0.517 43 L N 1.112 122.366 121.223 0.052 0.000 2.591 43 L HA 0.170 4.507 4.340 -0.005 0.000 0.228 43 L C 2.338 179.061 176.870 -0.246 0.000 1.133 43 L CA 0.039 54.775 54.840 -0.174 0.000 0.880 43 L CB -0.400 41.342 42.059 -0.528 0.000 1.033 43 L HN 0.287 nan 8.230 nan 0.000 0.450 44 S N 0.052 115.742 115.700 -0.018 0.000 2.359 44 S HA -0.195 4.272 4.470 -0.005 0.000 0.223 44 S C 2.042 176.651 174.600 0.015 0.000 1.039 44 S CA 1.575 59.815 58.200 0.067 0.000 1.042 44 S CB -0.182 63.137 63.200 0.199 0.000 0.915 44 S HN 0.208 nan 8.310 nan 0.000 0.439 45 V N 3.297 123.208 119.914 -0.004 0.000 2.261 45 V HA -0.118 3.999 4.120 -0.005 0.000 0.246 45 V C -0.443 175.582 176.094 -0.115 0.000 1.047 45 V CA 1.908 64.178 62.300 -0.050 0.000 1.015 45 V CB -1.743 30.035 31.823 -0.075 0.000 0.642 45 V HN 0.423 nan 8.190 nan 0.000 0.446 46 P HA -0.168 nan 4.420 nan 0.000 0.217 46 P C 1.807 179.057 177.300 -0.083 0.000 1.151 46 P CA 1.643 64.503 63.100 -0.401 0.000 0.828 46 P CB -0.148 30.829 31.700 -1.206 0.000 0.788 47 F N 0.388 120.197 119.950 -0.235 0.000 2.216 47 F HA -0.159 4.364 4.527 -0.006 0.000 0.300 47 F C 2.933 178.665 175.800 -0.112 0.000 1.085 47 F CA 0.634 58.566 58.000 -0.114 0.000 1.326 47 F CB -0.332 38.509 39.000 -0.265 0.000 1.027 47 F HN -0.038 nan 8.300 nan 0.000 0.497 48 Q N 1.069 120.900 119.800 0.053 0.000 2.084 48 Q HA -0.260 4.077 4.340 -0.005 0.000 0.202 48 Q C 1.941 177.924 176.000 -0.028 0.000 0.978 48 Q CA 1.803 57.602 55.803 -0.006 0.000 0.844 48 Q CB -0.279 28.469 28.738 0.017 0.000 0.898 48 Q HN 0.515 nan 8.270 nan 0.000 0.426 49 E N -0.847 119.344 120.200 -0.015 0.000 2.107 49 E HA -0.099 4.247 4.350 -0.005 0.000 0.191 49 E C 2.083 178.709 176.600 0.042 0.000 0.982 49 E CA 0.903 57.304 56.400 0.001 0.000 0.809 49 E CB 0.272 29.960 29.700 -0.021 0.000 0.756 49 E HN 0.182 nan 8.360 nan 0.000 0.459 50 V N 1.345 121.289 119.914 0.050 0.000 2.343 50 V HA -0.249 3.867 4.120 -0.005 0.000 0.247 50 V C 1.988 178.168 176.094 0.143 0.000 1.051 50 V CA 2.019 64.393 62.300 0.123 0.000 1.036 50 V CB -0.441 31.404 31.823 0.036 0.000 0.654 50 V HN 0.281 nan 8.190 nan 0.000 0.451 51 E N -0.026 120.149 120.200 -0.042 0.000 2.077 51 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 51 E C 2.284 178.860 176.600 -0.040 0.000 0.989 51 E CA 1.405 57.598 56.400 -0.346 0.000 0.800 51 E CB -0.176 28.847 29.700 -1.129 0.000 0.746 51 E HN 0.516 nan 8.360 nan 0.000 0.452 52 K N 1.138 121.529 120.400 -0.014 0.000 2.032 52 K HA -0.215 4.102 4.320 -0.005 0.000 0.209 52 K C 1.954 178.609 176.600 0.092 0.000 1.048 52 K CA 1.510 57.832 56.287 0.057 0.000 0.927 52 K CB 0.080 32.602 32.500 0.036 0.000 0.712 52 K HN 0.073 nan 8.250 nan 0.000 0.441 53 E N -0.487 119.777 120.200 0.106 0.000 2.106 53 E HA -0.180 4.167 4.350 -0.005 0.000 0.192 53 E C 1.850 178.429 176.600 -0.035 0.000 0.984 53 E CA 0.886 57.346 56.400 0.101 0.000 0.806 53 E CB -0.131 29.709 29.700 0.232 0.000 0.750 53 E HN 0.306 nan 8.360 nan 0.000 0.458 54 F N 1.696 121.518 119.950 -0.213 0.000 2.186 54 F HA -0.165 4.359 4.527 -0.006 0.000 0.299 54 F C 2.364 178.169 175.800 0.008 0.000 1.090 54 F CA 1.160 58.967 58.000 -0.321 0.000 1.307 54 F CB -0.134 38.892 39.000 0.043 0.000 1.019 54 F HN -0.158 nan 8.300 nan 0.000 0.489 55 S N -0.077 115.685 115.700 0.103 0.000 2.370 55 S HA -0.254 4.213 4.470 -0.005 0.000 0.226 55 S C 1.861 176.398 174.600 -0.104 0.000 1.033 55 S CA 1.532 59.740 58.200 0.013 0.000 1.011 55 S CB -0.410 62.885 63.200 0.158 0.000 0.852 55 S HN 0.513 nan 8.310 nan 0.000 0.457 56 E N 0.636 120.803 120.200 -0.056 0.000 2.047 56 E HA -0.156 4.191 4.350 -0.005 0.000 0.191 56 E C 1.788 178.327 176.600 -0.101 0.000 0.987 56 E CA 1.202 57.571 56.400 -0.053 0.000 0.799 56 E CB -0.519 29.183 29.700 0.004 0.000 0.752 56 E HN 0.610 nan 8.360 nan 0.000 0.449 57 Y N 0.447 120.582 120.300 -0.276 0.000 2.128 57 Y HA -0.207 4.340 4.550 -0.005 0.000 0.284 57 Y C 2.121 177.809 175.900 -0.353 0.000 1.154 57 Y CA 2.205 60.130 58.100 -0.292 0.000 1.149 57 Y CB -0.695 37.506 38.460 -0.431 0.000 0.976 57 Y HN 0.142 nan 8.280 nan 0.000 0.505 58 A N 0.113 122.640 122.820 -0.488 0.000 1.933 58 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 58 A C 2.080 179.471 177.584 -0.322 0.000 1.175 58 A CA 1.889 53.629 52.037 -0.496 0.000 0.628 58 A CB -0.653 17.970 19.000 -0.627 0.000 0.814 58 A HN 0.660 nan 8.150 nan 0.000 0.444 59 E N -0.601 119.448 120.200 -0.252 0.000 2.072 59 E HA -0.144 4.202 4.350 -0.005 0.000 0.191 59 E C 2.347 178.842 176.600 -0.176 0.000 0.985 59 E CA 0.974 57.271 56.400 -0.172 0.000 0.801 59 E CB -0.142 29.487 29.700 -0.119 0.000 0.750 59 E HN 0.541 nan 8.360 nan 0.000 0.452 60 R N 0.382 120.757 120.500 -0.209 0.000 2.090 60 R HA 0.031 4.368 4.340 -0.005 0.000 0.228 60 R C 1.613 177.765 176.300 -0.247 0.000 1.110 60 R CA 0.920 56.903 56.100 -0.195 0.000 0.973 60 R CB 0.037 30.236 30.300 -0.168 0.000 0.869 60 R HN 0.150 nan 8.270 nan 0.000 0.440 61 N N -0.352 118.108 118.700 -0.400 0.000 2.250 61 N HA 0.092 4.829 4.740 -0.005 0.000 0.190 61 N C 1.212 176.559 175.510 -0.272 0.000 1.116 61 N CA 0.447 53.259 53.050 -0.396 0.000 0.881 61 N CB 0.915 38.974 38.487 -0.714 0.000 1.006 61 N HN 0.157 nan 8.380 nan 0.000 0.491 62 L N -0.641 120.431 121.223 -0.251 0.000 2.781 62 L HA 0.327 4.664 4.340 -0.005 0.000 0.245 62 L C 0.992 177.797 176.870 -0.108 0.000 1.118 62 L CA 0.058 54.812 54.840 -0.142 0.000 0.918 62 L CB 0.393 42.381 42.059 -0.118 0.000 1.246 62 L HN 0.033 nan 8.230 nan 0.000 0.526 63 G N 1.599 110.325 108.800 -0.124 0.000 2.225 63 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.267 63 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.267 63 G C 0.004 174.857 174.900 -0.079 0.000 1.024 63 G CA 0.261 45.306 45.100 -0.091 0.000 0.784 63 G HN 0.179 nan 8.290 nan 0.000 0.507 64 I N -0.786 119.726 120.570 -0.097 0.000 2.730 64 I HA 0.435 4.602 4.170 -0.005 0.000 0.298 64 I C 0.185 176.243 176.117 -0.099 0.000 1.089 64 I CA -1.684 59.567 61.300 -0.083 0.000 1.041 64 I CB 1.995 39.954 38.000 -0.068 0.000 1.235 64 I HN 0.117 nan 8.210 nan 0.000 0.423 65 K N 4.678 125.031 120.400 -0.079 0.000 2.264 65 K HA 0.558 4.874 4.320 -0.005 0.000 0.277 65 K C -1.377 175.169 176.600 -0.090 0.000 1.067 65 K CA -0.304 55.938 56.287 -0.076 0.000 0.900 65 K CB 0.909 33.377 32.500 -0.053 0.000 1.124 65 K HN 0.405 nan 8.250 nan 0.000 0.469 66 V N 3.468 123.317 119.914 -0.108 0.000 2.370 66 V HA 0.289 4.405 4.120 -0.005 0.000 0.283 66 V C -0.263 175.725 176.094 -0.175 0.000 1.023 66 V CA -0.596 61.604 62.300 -0.167 0.000 0.857 66 V CB 1.492 33.220 31.823 -0.158 0.000 0.985 66 V HN 0.796 nan 8.190 nan 0.000 0.443 67 S N 3.646 119.196 115.700 -0.251 0.000 2.689 67 S HA 0.856 5.323 4.470 -0.005 0.000 0.306 67 S C -1.056 173.324 174.600 -0.368 0.000 1.104 67 S CA -0.389 57.734 58.200 -0.127 0.000 0.973 67 S CB 1.573 64.751 63.200 -0.036 0.000 1.121 67 S HN 0.444 nan 8.310 nan 0.000 0.523 68 F N 1.067 121.012 119.950 -0.008 0.000 2.565 68 F HA 0.452 4.976 4.527 -0.006 0.000 0.313 68 F C 0.162 175.971 175.800 0.016 0.000 1.091 68 F CA -0.616 57.369 58.000 -0.024 0.000 0.915 68 F CB 1.827 40.803 39.000 -0.040 0.000 1.208 68 F HN 0.406 nan 8.300 nan 0.000 0.453 69 Q N 2.805 122.725 119.800 0.199 0.000 2.560 69 Q HA 0.243 4.579 4.340 -0.005 0.000 0.238 69 Q C -1.598 174.542 176.000 0.233 0.000 1.079 69 Q CA -0.457 55.449 55.803 0.172 0.000 0.866 69 Q CB 0.704 29.514 28.738 0.120 0.000 1.153 69 Q HN 0.748 nan 8.270 nan 0.000 0.530 70 D N 2.656 123.208 120.400 0.253 0.000 2.232 70 D HA 0.143 4.779 4.640 -0.005 0.000 0.242 70 D C -0.954 175.478 176.300 0.220 0.000 1.093 70 D CA -0.122 54.053 54.000 0.292 0.000 0.845 70 D CB 0.844 41.819 40.800 0.292 0.000 1.124 70 D HN 0.378 nan 8.370 nan 0.000 0.467 71 E N 2.227 122.537 120.200 0.184 0.000 2.218 71 E HA 0.545 4.892 4.350 -0.005 0.000 0.263 71 E C -1.083 175.340 176.600 -0.294 0.000 0.879 71 E CA -1.113 55.288 56.400 0.001 0.000 0.762 71 E CB 1.891 31.593 29.700 0.002 0.000 1.166 71 E HN 0.436 nan 8.360 nan 0.000 0.415 72 A N 2.485 125.121 122.820 -0.306 0.000 2.301 72 A HA 0.738 5.055 4.320 -0.005 0.000 0.312 72 A C -0.117 177.344 177.584 -0.204 0.000 1.182 72 A CA -0.300 51.494 52.037 -0.405 0.000 0.826 72 A CB 0.783 19.714 19.000 -0.114 0.000 1.134 72 A HN 0.637 nan 8.150 nan 0.000 0.501 73 S N 0.703 116.301 115.700 -0.171 0.000 2.636 73 S HA 0.695 5.162 4.470 -0.005 0.000 0.266 73 S C 0.075 174.635 174.600 -0.066 0.000 1.147 73 S CA -0.256 57.879 58.200 -0.110 0.000 0.815 73 S CB 0.328 63.441 63.200 -0.146 0.000 1.119 73 S HN 1.884 nan 8.310 nan 0.000 0.470 74 G N 0.799 109.568 108.800 -0.051 0.000 2.491 74 G HA2 0.395 4.351 3.960 -0.005 0.000 0.238 74 G HA3 0.395 4.351 3.960 -0.005 0.000 0.238 74 G C 0.767 175.643 174.900 -0.039 0.000 1.277 74 G CA 0.067 45.145 45.100 -0.037 0.000 0.851 74 G HN 0.882 nan 8.290 nan 0.000 0.573 75 S N 0.838 116.513 115.700 -0.041 0.000 2.400 75 S HA -0.162 4.305 4.470 -0.005 0.000 0.232 75 S C 2.582 177.174 174.600 -0.013 0.000 1.025 75 S CA 1.161 59.343 58.200 -0.030 0.000 0.993 75 S CB -0.131 63.031 63.200 -0.064 0.000 0.808 75 S HN 0.421 nan 8.310 nan 0.000 0.478 76 V N 1.890 121.804 119.914 -0.000 0.000 2.358 76 V HA -0.142 3.975 4.120 -0.005 0.000 0.246 76 V C 2.238 178.322 176.094 -0.016 0.000 1.047 76 V CA 1.841 64.148 62.300 0.013 0.000 1.035 76 V CB -0.612 31.242 31.823 0.051 0.000 0.658 76 V HN 0.519 nan 8.190 nan 0.000 0.452 77 M N 0.300 119.881 119.600 -0.031 0.000 2.159 77 M HA -0.135 4.342 4.480 -0.005 0.000 0.263 77 M C 2.151 178.397 176.300 -0.090 0.000 1.063 77 M CA 2.040 57.303 55.300 -0.062 0.000 1.110 77 M CB -0.262 32.293 32.600 -0.074 0.000 1.374 77 M HN 0.340 nan 8.290 nan 0.000 0.411 78 A N -0.288 122.490 122.820 -0.071 0.000 1.902 78 A HA -0.123 4.193 4.320 -0.005 0.000 0.217 78 A C 2.018 179.618 177.584 0.027 0.000 1.181 78 A CA 1.949 53.956 52.037 -0.050 0.000 0.623 78 A CB -1.092 17.926 19.000 0.031 0.000 0.818 78 A HN 0.419 nan 8.150 nan 0.000 0.443 79 V N -0.040 119.881 119.914 0.012 0.000 2.358 79 V HA -0.228 3.888 4.120 -0.005 0.000 0.246 79 V C 2.511 178.575 176.094 -0.049 0.000 1.047 79 V CA 2.110 64.408 62.300 -0.004 0.000 1.035 79 V CB -0.804 31.006 31.823 -0.021 0.000 0.658 79 V HN 0.522 nan 8.190 nan 0.000 0.452 80 R N -0.085 120.383 120.500 -0.053 0.000 2.237 80 R HA -0.091 4.246 4.340 -0.005 0.000 0.219 80 R C 2.244 178.502 176.300 -0.069 0.000 1.080 80 R CA 0.730 56.792 56.100 -0.063 0.000 0.995 80 R CB -0.240 30.031 30.300 -0.048 0.000 0.875 80 R HN 0.512 nan 8.270 nan 0.000 0.462 81 K N 0.103 120.456 120.400 -0.078 0.000 2.147 81 K HA -0.093 4.223 4.320 -0.005 0.000 0.205 81 K C 1.869 178.475 176.600 0.009 0.000 1.049 81 K CA 1.149 57.383 56.287 -0.089 0.000 0.936 81 K CB 0.135 32.462 32.500 -0.288 0.000 0.722 81 K HN 0.020 nan 8.250 nan 0.000 0.446 82 V N 0.710 120.625 119.914 0.003 0.000 2.426 82 V HA -0.165 3.952 4.120 -0.005 0.000 0.242 82 V C 2.453 178.379 176.094 -0.280 0.000 1.036 82 V CA 2.107 64.350 62.300 -0.095 0.000 1.044 82 V CB -0.200 31.517 31.823 -0.177 0.000 0.688 82 V HN 0.498 nan 8.190 nan 0.000 0.462 83 T N -2.406 111.948 114.554 -0.334 0.000 2.985 83 T HA -0.104 4.243 4.350 -0.005 0.000 0.266 83 T C 1.202 175.878 174.700 -0.041 0.000 1.076 83 T CA 1.714 63.652 62.100 -0.270 0.000 1.135 83 T CB -0.145 68.608 68.868 -0.192 0.000 0.890 83 T HN 0.431 nan 8.240 nan 0.000 0.480 84 D N 0.311 120.689 120.400 -0.037 0.000 2.470 84 D HA 0.317 4.954 4.640 -0.005 0.000 0.238 84 D C 1.652 177.955 176.300 0.006 0.000 1.054 84 D CA 0.152 54.151 54.000 -0.001 0.000 0.896 84 D CB 0.156 40.950 40.800 -0.010 0.000 1.118 84 D HN 0.289 nan 8.370 nan 0.000 0.497 85 L N -0.018 121.201 121.223 -0.005 0.000 2.592 85 L HA 0.298 4.635 4.340 -0.005 0.000 0.227 85 L C 1.121 178.009 176.870 0.030 0.000 1.127 85 L CA 0.252 55.095 54.840 0.004 0.000 0.884 85 L CB -0.103 41.944 42.059 -0.018 0.000 1.065 85 L HN 0.147 nan 8.230 nan 0.000 0.457 86 G N 1.398 110.225 108.800 0.045 0.000 2.225 86 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.267 86 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.267 86 G C 0.362 175.315 174.900 0.088 0.000 1.024 86 G CA 0.171 45.317 45.100 0.077 0.000 0.784 86 G HN 0.391 nan 8.290 nan 0.000 0.507 87 R N -0.249 120.312 120.500 0.101 0.000 2.531 87 R HA 0.468 4.805 4.340 -0.005 0.000 0.273 87 R C 0.495 176.891 176.300 0.160 0.000 1.070 87 R CA -0.310 55.881 56.100 0.151 0.000 1.112 87 R CB 0.798 31.228 30.300 0.218 0.000 1.049 87 R HN 0.237 nan 8.270 nan 0.000 0.508 88 K N 0.742 121.220 120.400 0.129 0.000 2.118 88 K HA 0.579 4.896 4.320 -0.005 0.000 0.267 88 K C -0.696 175.870 176.600 -0.056 0.000 0.991 88 K CA -0.425 55.895 56.287 0.055 0.000 0.916 88 K CB 1.801 34.325 32.500 0.041 0.000 1.041 88 K HN 0.627 nan 8.250 nan 0.000 0.455 89 A N 1.519 124.241 122.820 -0.164 0.000 2.610 89 A HA 0.304 4.621 4.320 -0.005 0.000 0.291 89 A C -0.751 176.700 177.584 -0.222 0.000 1.086 89 A CA -0.717 51.071 52.037 -0.416 0.000 0.677 89 A CB 1.250 19.725 19.000 -0.875 0.000 1.278 89 A HN 0.732 nan 8.150 nan 0.000 0.414 90 D N -0.634 119.635 120.400 -0.218 0.000 2.566 90 D HA 0.217 4.854 4.640 -0.005 0.000 0.253 90 D C 0.112 176.388 176.300 -0.041 0.000 0.992 90 D CA 1.385 55.330 54.000 -0.091 0.000 0.940 90 D CB 0.587 41.341 40.800 -0.077 0.000 1.095 90 D HN 0.265 nan 8.370 nan 0.000 0.480 91 V N 2.503 122.390 119.914 -0.046 0.000 2.604 91 V HA 0.338 4.455 4.120 -0.005 0.000 0.305 91 V C -0.424 175.722 176.094 0.086 0.000 1.043 91 V CA -0.680 61.663 62.300 0.072 0.000 0.888 91 V CB 2.783 34.724 31.823 0.196 0.000 0.995 91 V HN 0.019 nan 8.190 nan 0.000 0.429 92 I N 3.581 124.227 120.570 0.127 0.000 2.418 92 I HA 0.609 4.776 4.170 -0.005 0.000 0.287 92 I C 0.478 176.737 176.117 0.236 0.000 1.008 92 I CA -0.171 61.233 61.300 0.173 0.000 1.104 92 I CB 1.610 39.673 38.000 0.105 0.000 1.264 92 I HN 0.746 nan 8.210 nan 0.000 0.438 93 G N 5.974 114.961 108.800 0.312 0.000 2.487 93 G HA2 0.644 4.601 3.960 -0.005 0.000 0.314 93 G HA3 0.644 4.601 3.960 -0.005 0.000 0.314 93 G C -0.698 174.330 174.900 0.213 0.000 1.267 93 G CA -0.455 44.843 45.100 0.330 0.000 0.937 93 G HN 0.467 nan 8.290 nan 0.000 0.481 94 V N 0.220 120.240 119.914 0.176 0.000 2.864 94 V HA 0.842 4.959 4.120 -0.005 0.000 0.314 94 V C 0.860 176.841 176.094 -0.189 0.000 1.073 94 V CA -0.296 62.012 62.300 0.013 0.000 0.956 94 V CB 1.666 33.483 31.823 -0.010 0.000 1.023 94 V HN 0.943 nan 8.190 nan 0.000 0.435 95 A N 1.230 123.781 122.820 -0.449 0.000 2.119 95 A HA 0.187 4.504 4.320 -0.005 0.000 0.216 95 A C 0.776 177.885 177.584 -0.791 0.000 1.152 95 A CA 1.290 52.623 52.037 -1.175 0.000 0.708 95 A CB -0.408 18.069 19.000 -0.872 0.000 0.805 95 A HN 0.972 nan 8.150 nan 0.000 0.460 96 D N -1.248 118.937 120.400 -0.358 0.000 2.421 96 D HA 0.287 4.923 4.640 -0.005 0.000 0.254 96 D C 0.654 176.839 176.300 -0.191 0.000 1.238 96 D CA -0.791 53.085 54.000 -0.207 0.000 0.919 96 D CB 0.412 41.151 40.800 -0.101 0.000 1.152 96 D HN 0.308 nan 8.370 nan 0.000 0.552 97 Y N 2.139 122.349 120.300 -0.149 0.000 2.241 97 Y HA -0.222 4.326 4.550 -0.003 0.000 0.286 97 Y C 1.660 177.410 175.900 -0.250 0.000 1.166 97 Y CA 1.706 59.691 58.100 -0.192 0.000 1.203 97 Y CB -1.110 37.221 38.460 -0.216 0.000 0.977 97 Y HN 0.209 nan 8.280 nan 0.000 0.529 98 T N 2.209 116.020 114.554 -1.238 0.000 2.680 98 T HA -0.280 4.067 4.350 -0.005 0.000 0.268 98 T C 1.823 176.276 174.700 -0.412 0.000 1.033 98 T CA 2.351 63.908 62.100 -0.905 0.000 1.152 98 T CB -0.697 67.793 68.868 -0.630 0.000 0.859 98 T HN 0.475 nan 8.240 nan 0.000 0.452 99 L N -0.054 121.006 121.223 -0.272 0.000 2.127 99 L HA -0.094 4.243 4.340 -0.005 0.000 0.211 99 L C 2.402 179.210 176.870 -0.104 0.000 1.089 99 L CA 1.104 55.858 54.840 -0.142 0.000 0.757 99 L CB -0.721 41.291 42.059 -0.079 0.000 0.899 99 L HN 0.319 nan 8.230 nan 0.000 0.434 100 I N -0.012 120.485 120.570 -0.121 0.000 2.162 100 I HA -0.147 4.020 4.170 -0.005 0.000 0.238 100 I C -0.193 175.921 176.117 -0.005 0.000 1.076 100 I CA 1.185 62.456 61.300 -0.049 0.000 1.353 100 I CB -1.505 36.476 38.000 -0.033 0.000 1.063 100 I HN 0.196 nan 8.210 nan 0.000 0.408 101 P HA -0.186 nan 4.420 nan 0.000 0.219 101 P C 1.518 178.834 177.300 0.027 0.000 1.150 101 P CA 1.433 64.574 63.100 0.067 0.000 0.814 101 P CB -0.088 31.678 31.700 0.111 0.000 0.787 102 Q N -0.138 119.640 119.800 -0.037 0.000 2.079 102 Q HA -0.072 4.265 4.340 -0.005 0.000 0.200 102 Q C 1.955 177.953 176.000 -0.005 0.000 0.974 102 Q CA 1.351 57.133 55.803 -0.036 0.000 0.840 102 Q CB -0.185 28.500 28.738 -0.089 0.000 0.898 102 Q HN 0.243 nan 8.270 nan 0.000 0.430 103 L N -1.032 120.191 121.223 0.001 0.000 2.642 103 L HA 0.140 4.477 4.340 -0.005 0.000 0.233 103 L C 1.598 178.518 176.870 0.083 0.000 1.077 103 L CA -0.019 54.837 54.840 0.027 0.000 0.879 103 L CB 0.394 42.448 42.059 -0.008 0.000 1.151 103 L HN 0.128 nan 8.230 nan 0.000 0.495 104 L N -0.409 120.870 121.223 0.094 0.000 2.609 104 L HA 0.309 4.646 4.340 -0.005 0.000 0.230 104 L C 0.520 177.517 176.870 0.212 0.000 1.087 104 L CA 0.096 55.045 54.840 0.182 0.000 0.874 104 L CB 0.819 42.938 42.059 0.100 0.000 1.114 104 L HN 0.062 nan 8.230 nan 0.000 0.488 105 I N 1.655 122.312 120.570 0.145 0.000 2.392 105 I HA 0.202 4.369 4.170 -0.005 0.000 0.295 105 I C -1.386 174.791 176.117 0.101 0.000 0.985 105 I CA -1.321 60.057 61.300 0.129 0.000 1.221 105 I CB 1.976 40.065 38.000 0.148 0.000 1.366 105 I HN -0.134 nan 8.210 nan 0.000 0.467 106 P HA 0.156 nan 4.420 nan 0.000 0.267 106 P C 0.379 177.692 177.300 0.022 0.000 1.289 106 P CA 0.322 63.459 63.100 0.062 0.000 0.866 106 P CB 0.274 32.002 31.700 0.046 0.000 1.309 107 N N 0.089 118.780 118.700 -0.015 0.000 2.166 107 N HA -0.161 4.575 4.740 -0.005 0.000 0.186 107 N C 1.013 176.303 175.510 -0.366 0.000 1.019 107 N CA 1.550 54.476 53.050 -0.207 0.000 0.856 107 N CB -0.737 37.569 38.487 -0.301 0.000 0.993 107 N HN 0.325 nan 8.380 nan 0.000 0.426 108 Y N -1.756 118.567 120.300 0.038 0.000 2.483 108 Y HA 0.369 4.915 4.550 -0.006 0.000 0.258 108 Y C 0.814 176.736 175.900 0.037 0.000 1.083 108 Y CA -0.010 58.112 58.100 0.037 0.000 1.283 108 Y CB 0.853 39.334 38.460 0.034 0.000 1.178 108 Y HN -0.137 nan 8.280 nan 0.000 0.515 109 T N -0.758 113.896 114.554 0.167 0.000 2.769 109 T HA 0.265 4.612 4.350 -0.005 0.000 0.306 109 T C -1.532 173.242 174.700 0.123 0.000 1.400 109 T CA -0.462 61.709 62.100 0.119 0.000 1.007 109 T CB 1.335 70.218 68.868 0.025 0.000 1.392 109 T HN 0.187 nan 8.240 nan 0.000 0.500 110 D N 0.677 121.183 120.400 0.176 0.000 2.599 110 D HA 0.301 4.937 4.640 -0.005 0.000 0.249 110 D C -0.064 176.399 176.300 0.271 0.000 1.313 110 D CA -0.211 53.904 54.000 0.192 0.000 0.815 110 D CB -0.362 40.536 40.800 0.163 0.000 1.077 110 D HN 0.473 nan 8.370 nan 0.000 0.492 111 F N -0.672 119.318 119.950 0.067 0.000 2.773 111 F HA 0.696 5.220 4.527 -0.005 0.000 0.314 111 F C -2.282 173.580 175.800 0.104 0.000 1.160 111 F CA -1.630 56.362 58.000 -0.013 0.000 0.920 111 F CB 0.944 39.913 39.000 -0.052 0.000 1.323 111 F HN -0.143 nan 8.300 nan 0.000 0.457 112 Y N -0.507 119.815 120.300 0.038 0.000 2.609 112 Y HA 0.810 5.357 4.550 -0.004 0.000 0.336 112 Y C -2.316 173.694 175.900 0.184 0.000 1.129 112 Y CA -1.938 56.128 58.100 -0.057 0.000 1.040 112 Y CB 1.323 39.795 38.460 0.020 0.000 1.310 112 Y HN 0.602 nan 8.280 nan 0.000 0.460 113 V N 3.785 123.919 119.914 0.367 0.000 2.444 113 V HA 0.386 4.502 4.120 -0.005 0.000 0.294 113 V C -0.292 176.007 176.094 0.342 0.000 1.022 113 V CA -0.866 61.600 62.300 0.277 0.000 0.850 113 V CB 1.560 33.488 31.823 0.175 0.000 0.992 113 V HN 0.743 nan 8.190 nan 0.000 0.426 114 L N 5.752 127.128 121.223 0.255 0.000 2.319 114 L HA 0.394 4.731 4.340 -0.005 0.000 0.280 114 L C 0.577 177.515 176.870 0.114 0.000 1.099 114 L CA 0.169 55.103 54.840 0.158 0.000 0.828 114 L CB 0.356 42.419 42.059 0.008 0.000 1.150 114 L HN 0.925 nan 8.230 nan 0.000 0.442 115 F N 0.801 120.647 119.950 -0.173 0.000 2.925 115 F HA 0.718 5.241 4.527 -0.007 0.000 0.359 115 F C 0.166 175.594 175.800 -0.621 0.000 1.038 115 F CA -0.260 57.457 58.000 -0.472 0.000 1.130 115 F CB 0.329 38.942 39.000 -0.646 0.000 1.093 115 F HN 0.332 nan 8.300 nan 0.000 0.561 116 A N 0.121 122.384 122.820 -0.928 0.000 2.602 116 A HA 0.766 5.083 4.320 -0.005 0.000 0.290 116 A C -0.968 176.420 177.584 -0.327 0.000 1.114 116 A CA -0.040 51.573 52.037 -0.707 0.000 0.683 116 A CB 1.294 19.636 19.000 -1.096 0.000 1.281 116 A HN 0.231 nan 8.150 nan 0.000 0.416 117 T N -0.428 114.009 114.554 -0.195 0.000 2.716 117 T HA 0.760 5.107 4.350 -0.005 0.000 0.286 117 T C -1.086 173.596 174.700 -0.030 0.000 1.052 117 T CA -0.380 61.741 62.100 0.036 0.000 1.024 117 T CB 1.503 70.513 68.868 0.237 0.000 1.349 117 T HN 0.928 nan 8.240 nan 0.000 0.525 118 N N -0.322 118.429 118.700 0.085 0.000 3.413 118 N HA 0.298 5.035 4.740 -0.005 0.000 0.273 118 N C -2.198 173.382 175.510 0.116 0.000 1.458 118 N CA -0.338 52.758 53.050 0.076 0.000 0.860 118 N CB 1.813 40.327 38.487 0.046 0.000 1.556 118 N HN 0.904 nan 8.380 nan 0.000 0.475 119 E N 0.355 120.637 120.200 0.137 0.000 2.392 119 E HA 0.423 4.769 4.350 -0.005 0.000 0.279 119 E C -1.153 175.498 176.600 0.085 0.000 0.964 119 E CA -0.722 55.727 56.400 0.082 0.000 0.777 119 E CB 1.463 31.185 29.700 0.037 0.000 1.249 119 E HN 0.315 nan 8.360 nan 0.000 0.449 120 I N 2.694 123.266 120.570 0.004 0.000 2.395 120 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 120 I C 0.559 176.633 176.117 -0.072 0.000 1.023 120 I CA -0.551 60.719 61.300 -0.050 0.000 1.350 120 I CB 0.738 38.695 38.000 -0.072 0.000 1.409 120 I HN 0.593 nan 8.210 nan 0.000 0.507 121 V N 5.078 124.933 119.914 -0.099 0.000 3.155 121 V HA 0.642 4.759 4.120 -0.005 0.000 0.313 121 V C -0.437 175.571 176.094 -0.143 0.000 1.162 121 V CA -0.949 61.284 62.300 -0.111 0.000 1.048 121 V CB 2.648 34.377 31.823 -0.156 0.000 1.092 121 V HN 0.448 nan 8.190 nan 0.000 0.447 122 I N 2.001 122.497 120.570 -0.123 0.000 2.355 122 I HA 0.735 4.902 4.170 -0.005 0.000 0.288 122 I C 0.403 176.605 176.117 0.142 0.000 0.999 122 I CA -0.445 60.758 61.300 -0.162 0.000 1.163 122 I CB 1.397 39.217 38.000 -0.300 0.000 1.316 122 I HN 0.994 nan 8.210 nan 0.000 0.454 123 A N 6.908 129.787 122.820 0.099 0.000 2.311 123 A HA 0.987 5.303 4.320 -0.005 0.000 0.334 123 A C -0.775 176.903 177.584 0.156 0.000 1.139 123 A CA -0.266 51.772 52.037 0.002 0.000 0.830 123 A CB 1.001 19.971 19.000 -0.050 0.000 1.234 123 A HN 0.682 nan 8.150 nan 0.000 0.483 124 F N -1.658 118.336 119.950 0.072 0.000 3.250 124 F HA 0.802 5.325 4.527 -0.005 0.000 0.326 124 F C -0.221 175.559 175.800 -0.034 0.000 1.154 124 F CA -0.213 57.759 58.000 -0.046 0.000 0.870 124 F CB 0.957 39.907 39.000 -0.083 0.000 1.476 124 F HN 0.892 nan 8.300 nan 0.000 0.491 125 T N -3.591 111.078 114.554 0.193 0.000 2.696 125 T HA 0.327 4.674 4.350 -0.005 0.000 0.291 125 T C -0.416 174.369 174.700 0.140 0.000 1.095 125 T CA -0.432 61.732 62.100 0.106 0.000 1.026 125 T CB 1.484 70.365 68.868 0.021 0.000 1.390 125 T HN 0.523 nan 8.240 nan 0.000 0.513 126 D N 0.159 120.606 120.400 0.079 0.000 2.309 126 D HA -0.004 4.632 4.640 -0.005 0.000 0.212 126 D C 1.370 177.677 176.300 0.012 0.000 0.968 126 D CA 0.996 55.028 54.000 0.054 0.000 0.882 126 D CB 0.018 40.837 40.800 0.031 0.000 0.918 126 D HN 0.542 nan 8.370 nan 0.000 0.503 127 K N 0.182 120.579 120.400 -0.005 0.000 2.444 127 K HA 0.128 4.444 4.320 -0.005 0.000 0.193 127 K C 0.234 176.790 176.600 -0.074 0.000 1.024 127 K CA -0.028 56.237 56.287 -0.036 0.000 1.077 127 K CB 0.508 32.989 32.500 -0.033 0.000 0.833 127 K HN -0.103 nan 8.250 nan 0.000 0.517 128 S N 1.488 117.132 115.700 -0.093 0.000 2.513 128 S HA 0.222 4.689 4.470 -0.005 0.000 0.276 128 S C 0.028 174.522 174.600 -0.177 0.000 1.254 128 S CA -0.590 57.483 58.200 -0.212 0.000 1.053 128 S CB 0.928 63.892 63.200 -0.395 0.000 0.958 128 S HN 0.196 nan 8.310 nan 0.000 0.491 129 R N 1.606 122.000 120.500 -0.176 0.000 2.522 129 R HA 0.034 4.371 4.340 -0.005 0.000 0.284 129 R C -0.343 175.914 176.300 -0.072 0.000 1.032 129 R CA 0.356 56.312 56.100 -0.240 0.000 1.049 129 R CB -0.274 29.876 30.300 -0.250 0.000 0.956 129 R HN 0.842 nan 8.270 nan 0.000 0.422 130 Y N -0.896 119.430 120.300 0.042 0.000 4.490 130 Y HA -0.303 4.244 4.550 -0.006 0.000 0.233 130 Y C 1.468 177.375 175.900 0.011 0.000 1.101 130 Y CA 0.352 58.470 58.100 0.031 0.000 2.010 130 Y CB -1.908 36.575 38.460 0.037 0.000 1.622 130 Y HN 0.571 nan 8.280 nan 0.000 0.675 131 V N 0.415 120.370 119.914 0.067 0.000 2.324 131 V HA -0.330 3.786 4.120 -0.005 0.000 0.250 131 V C 1.870 177.932 176.094 -0.053 0.000 1.060 131 V CA 2.900 65.168 62.300 -0.053 0.000 1.042 131 V CB 0.000 31.812 31.823 -0.019 0.000 0.650 131 V HN 0.518 nan 8.190 nan 0.000 0.450 132 E N 0.052 120.259 120.200 0.012 0.000 2.077 132 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 132 E C 2.200 178.800 176.600 0.001 0.000 0.989 132 E CA 1.716 58.126 56.400 0.015 0.000 0.800 132 E CB -0.277 29.440 29.700 0.028 0.000 0.746 132 E HN 0.795 nan 8.360 nan 0.000 0.452 133 E N -0.216 119.995 120.200 0.018 0.000 2.106 133 E HA -0.194 4.152 4.350 -0.005 0.000 0.192 133 E C 1.916 178.474 176.600 -0.072 0.000 0.984 133 E CA 0.949 57.338 56.400 -0.018 0.000 0.806 133 E CB 0.005 29.698 29.700 -0.012 0.000 0.750 133 E HN 0.138 nan 8.360 nan 0.000 0.458 134 M N 1.102 120.635 119.600 -0.111 0.000 2.117 134 M HA -0.143 4.333 4.480 -0.005 0.000 0.262 134 M C 1.691 177.913 176.300 -0.130 0.000 1.065 134 M CA 1.744 56.923 55.300 -0.201 0.000 1.114 134 M CB 0.086 32.439 32.600 -0.411 0.000 1.361 134 M HN -0.117 nan 8.290 nan 0.000 0.408 135 K N -0.583 119.757 120.400 -0.101 0.000 2.097 135 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 135 K C 1.975 178.581 176.600 0.011 0.000 1.050 135 K CA 1.678 57.971 56.287 0.009 0.000 0.938 135 K CB -0.301 32.231 32.500 0.054 0.000 0.718 135 K HN 0.569 nan 8.250 nan 0.000 0.442 136 S N 0.382 116.078 115.700 -0.007 0.000 2.470 136 S HA 0.029 4.496 4.470 -0.005 0.000 0.225 136 S C 0.742 175.337 174.600 -0.008 0.000 1.006 136 S CA 0.222 58.420 58.200 -0.003 0.000 0.934 136 S CB 0.099 63.295 63.200 -0.006 0.000 0.778 136 S HN 0.136 nan 8.310 nan 0.000 0.517 137 N N 1.914 120.598 118.700 -0.026 0.000 2.703 137 N HA 0.241 4.978 4.740 -0.005 0.000 0.283 137 N C -2.477 173.019 175.510 -0.022 0.000 1.851 137 N CA -1.014 52.016 53.050 -0.033 0.000 0.826 137 N CB 1.580 40.021 38.487 -0.077 0.000 1.239 137 N HN 0.305 nan 8.380 nan 0.000 0.495 138 P HA -0.140 nan 4.420 nan 0.000 0.221 138 P C 0.744 178.173 177.300 0.217 0.000 1.145 138 P CA 1.248 64.409 63.100 0.101 0.000 0.795 138 P CB 0.247 32.012 31.700 0.110 0.000 0.775 139 D N -0.502 119.998 120.400 0.166 0.000 2.371 139 D HA -0.105 4.532 4.640 -0.005 0.000 0.221 139 D C 0.943 177.221 176.300 -0.037 0.000 0.986 139 D CA 0.684 54.828 54.000 0.241 0.000 0.899 139 D CB -0.294 40.637 40.800 0.219 0.000 0.902 139 D HN 0.100 nan 8.370 nan 0.000 0.530 140 K N 0.776 121.037 120.400 -0.231 0.000 2.514 140 K HA 0.086 4.402 4.320 -0.005 0.000 0.207 140 K C 1.448 177.600 176.600 -0.746 0.000 1.035 140 K CA -0.448 55.432 56.287 -0.677 0.000 1.113 140 K CB -0.415 31.811 32.500 -0.456 0.000 0.846 140 K HN 0.387 nan 8.250 nan 0.000 0.491 141 W N 1.121 122.157 121.300 -0.440 0.000 2.325 141 W HA -0.314 4.343 4.660 -0.005 0.000 0.299 141 W C 1.365 177.670 176.519 -0.358 0.000 1.215 141 W CA 1.016 58.145 57.345 -0.359 0.000 1.244 141 W CB -1.506 27.838 29.460 -0.194 0.000 1.140 141 W HN 0.194 nan 8.180 nan 0.000 0.523 142 Y N 0.572 120.137 120.300 -1.225 0.000 2.421 142 Y HA 0.089 4.635 4.550 -0.006 0.000 0.292 142 Y C 2.167 177.742 175.900 -0.543 0.000 1.136 142 Y CA 1.454 58.910 58.100 -1.074 0.000 1.255 142 Y CB -1.321 36.213 38.460 -1.544 0.000 0.991 142 Y HN 0.040 nan 8.280 nan 0.000 0.552 143 E N 0.965 120.665 120.200 -0.833 0.000 2.076 143 E HA -0.067 4.280 4.350 -0.005 0.000 0.190 143 E C 2.100 178.499 176.600 -0.335 0.000 0.979 143 E CA 1.198 57.307 56.400 -0.485 0.000 0.807 143 E CB -0.132 29.236 29.700 -0.552 0.000 0.761 143 E HN 0.548 nan 8.360 nan 0.000 0.454 144 I N 1.233 121.582 120.570 -0.368 0.000 2.252 144 I HA -0.262 3.905 4.170 -0.005 0.000 0.245 144 I C 2.265 178.305 176.117 -0.129 0.000 1.102 144 I CA 0.994 62.129 61.300 -0.275 0.000 1.385 144 I CB -0.190 37.628 38.000 -0.303 0.000 1.064 144 I HN 0.119 nan 8.210 nan 0.000 0.414 145 L N 0.555 121.695 121.223 -0.137 0.000 2.265 145 L HA -0.135 4.201 4.340 -0.005 0.000 0.215 145 L C 2.509 179.431 176.870 0.087 0.000 1.117 145 L CA 0.854 55.686 54.840 -0.013 0.000 0.782 145 L CB -0.634 41.332 42.059 -0.155 0.000 0.914 145 L HN 0.247 nan 8.230 nan 0.000 0.441 146 A N -0.272 122.552 122.820 0.007 0.000 2.218 146 A HA 0.035 4.352 4.320 -0.005 0.000 0.209 146 A C 1.059 178.675 177.584 0.054 0.000 1.168 146 A CA -0.097 51.969 52.037 0.048 0.000 0.804 146 A CB -0.177 18.819 19.000 -0.007 0.000 0.834 146 A HN 0.245 nan 8.150 nan 0.000 0.482 147 R N 0.843 121.368 120.500 0.041 0.000 2.537 147 R HA 0.123 4.460 4.340 -0.005 0.000 0.280 147 R C 1.207 177.580 176.300 0.123 0.000 1.058 147 R CA 0.472 56.604 56.100 0.053 0.000 1.057 147 R CB 0.475 30.788 30.300 0.023 0.000 0.973 147 R HN 0.703 nan 8.270 nan 0.000 0.438 148 E N 2.129 122.388 120.200 0.098 0.000 2.171 148 E HA -0.280 4.067 4.350 -0.005 0.000 0.197 148 E C 0.341 177.009 176.600 0.113 0.000 0.997 148 E CA 1.805 58.264 56.400 0.097 0.000 0.810 148 E CB -0.057 29.684 29.700 0.069 0.000 0.738 148 E HN 0.669 nan 8.360 nan 0.000 0.467 149 D N 1.080 121.567 120.400 0.144 0.000 2.349 149 D HA 0.005 4.642 4.640 -0.005 0.000 0.215 149 D C 0.555 176.945 176.300 0.151 0.000 1.016 149 D CA -0.076 54.001 54.000 0.128 0.000 0.870 149 D CB 0.034 40.903 40.800 0.113 0.000 0.917 149 D HN 0.066 nan 8.370 nan 0.000 0.524 150 V N 1.278 121.327 119.914 0.225 0.000 2.498 150 V HA 0.291 4.408 4.120 -0.005 0.000 0.279 150 V C 0.538 176.805 176.094 0.288 0.000 1.048 150 V CA -0.574 61.897 62.300 0.284 0.000 0.967 150 V CB 1.316 33.372 31.823 0.388 0.000 0.988 150 V HN -0.001 nan 8.190 nan 0.000 0.473 151 R N 4.155 124.808 120.500 0.254 0.000 2.637 151 R HA 0.696 5.033 4.340 -0.005 0.000 0.291 151 R C -1.042 175.461 176.300 0.339 0.000 0.963 151 R CA -0.403 55.818 56.100 0.201 0.000 0.901 151 R CB 2.247 32.585 30.300 0.063 0.000 1.160 151 R HN 0.718 nan 8.270 nan 0.000 0.457 152 F N -1.519 118.557 119.950 0.210 0.000 2.640 152 F HA 0.888 5.412 4.527 -0.005 0.000 0.324 152 F C -0.341 175.598 175.800 0.232 0.000 1.077 152 F CA -1.169 56.995 58.000 0.273 0.000 0.965 152 F CB 1.786 41.027 39.000 0.403 0.000 1.351 152 F HN 0.529 nan 8.300 nan 0.000 0.487 153 G N 0.413 109.481 108.800 0.448 0.000 2.660 153 G HA2 0.731 4.688 3.960 -0.005 0.000 0.294 153 G HA3 0.731 4.688 3.960 -0.005 0.000 0.294 153 G C -2.120 173.050 174.900 0.450 0.000 1.369 153 G CA -0.952 44.269 45.100 0.201 0.000 0.912 153 G HN 1.084 nan 8.290 nan 0.000 0.479 154 F N -0.548 119.513 119.950 0.184 0.000 2.686 154 F HA 0.810 5.334 4.527 -0.005 0.000 0.311 154 F C 0.043 175.867 175.800 0.040 0.000 1.128 154 F CA -1.307 56.777 58.000 0.140 0.000 0.946 154 F CB 1.121 40.197 39.000 0.127 0.000 1.336 154 F HN 0.672 nan 8.300 nan 0.000 0.457 155 S N -0.441 115.365 115.700 0.176 0.000 2.669 155 S HA 0.294 4.761 4.470 -0.005 0.000 0.270 155 S C -0.633 174.036 174.600 0.115 0.000 1.225 155 S CA -0.678 57.551 58.200 0.048 0.000 0.991 155 S CB 1.161 64.371 63.200 0.016 0.000 0.987 155 S HN 0.794 nan 8.310 nan 0.000 0.552 156 D N 2.114 122.537 120.400 0.037 0.000 2.363 156 D HA 0.163 4.800 4.640 -0.005 0.000 0.263 156 D C -1.039 175.323 176.300 0.104 0.000 1.258 156 D CA -1.939 52.101 54.000 0.068 0.000 0.907 156 D CB 1.052 41.863 40.800 0.019 0.000 1.107 156 D HN 0.274 nan 8.370 nan 0.000 0.495 157 P HA -0.143 nan 4.420 nan 0.000 0.221 157 P C 0.751 178.166 177.300 0.191 0.000 1.145 157 P CA 0.698 63.916 63.100 0.197 0.000 0.795 157 P CB 0.458 32.271 31.700 0.187 0.000 0.775 158 N N -0.431 118.335 118.700 0.110 0.000 2.396 158 N HA -0.075 4.662 4.740 -0.005 0.000 0.180 158 N C 1.619 177.168 175.510 0.065 0.000 1.028 158 N CA 0.971 54.065 53.050 0.073 0.000 0.893 158 N CB 0.019 38.532 38.487 0.044 0.000 0.967 158 N HN 0.322 nan 8.380 nan 0.000 0.440 159 Q N -0.359 119.475 119.800 0.057 0.000 2.322 159 Q HA 0.139 4.476 4.340 -0.005 0.000 0.250 159 Q C -0.463 175.544 176.000 0.012 0.000 0.853 159 Q CA 0.244 56.062 55.803 0.024 0.000 0.951 159 Q CB 1.068 29.805 28.738 -0.003 0.000 1.114 159 Q HN 0.150 nan 8.270 nan 0.000 0.523 160 D N -0.208 120.195 120.400 0.005 0.000 2.936 160 D HA 0.266 4.902 4.640 -0.005 0.000 0.238 160 D C -2.215 173.894 176.300 -0.319 0.000 1.248 160 D CA -1.944 52.002 54.000 -0.090 0.000 0.903 160 D CB 2.335 43.100 40.800 -0.059 0.000 1.544 160 D HN -0.314 nan 8.370 nan 0.000 0.543 161 P HA -0.126 nan 4.420 nan 0.000 0.216 161 P C 1.473 178.266 177.300 -0.845 0.000 1.150 161 P CA 0.706 62.996 63.100 -1.349 0.000 0.843 161 P CB 0.216 31.493 31.700 -0.705 0.000 0.787 162 C N -0.762 118.313 119.300 -0.375 0.000 2.413 162 C HA -0.063 4.394 4.460 -0.005 0.000 0.277 162 C C 2.858 177.677 174.990 -0.284 0.000 1.265 162 C CA 1.766 60.546 59.018 -0.398 0.000 1.752 162 C CB -1.899 25.587 27.740 -0.423 0.000 1.998 162 C HN 0.271 nan 8.230 nan 0.000 0.489 163 G N -0.457 108.233 108.800 -0.184 0.000 2.414 163 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.215 163 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.215 163 G C 1.308 176.201 174.900 -0.012 0.000 1.188 163 G CA 1.178 46.281 45.100 0.004 0.000 0.783 163 G HN 0.737 nan 8.290 nan 0.000 0.537 164 Y N 0.535 120.806 120.300 -0.049 0.000 2.352 164 Y HA 0.191 4.737 4.550 -0.006 0.000 0.292 164 Y C 2.662 178.478 175.900 -0.140 0.000 1.136 164 Y CA 0.722 58.766 58.100 -0.094 0.000 1.227 164 Y CB -0.568 37.835 38.460 -0.095 0.000 0.991 164 Y HN 0.049 nan 8.280 nan 0.000 0.545 165 R N 0.490 120.952 120.500 -0.063 0.000 2.115 165 R HA -0.072 4.265 4.340 -0.005 0.000 0.230 165 R C 2.364 178.566 176.300 -0.163 0.000 1.111 165 R CA 1.255 57.300 56.100 -0.091 0.000 0.976 165 R CB -0.305 29.889 30.300 -0.177 0.000 0.870 165 R HN 0.328 nan 8.270 nan 0.000 0.445 166 S N 1.153 116.720 115.700 -0.221 0.000 2.368 166 S HA -0.085 4.382 4.470 -0.005 0.000 0.225 166 S C 1.907 176.222 174.600 -0.475 0.000 1.030 166 S CA 1.048 59.018 58.200 -0.382 0.000 0.999 166 S CB -0.142 62.831 63.200 -0.378 0.000 0.844 166 S HN 0.217 nan 8.310 nan 0.000 0.459 167 L N 0.629 121.649 121.223 -0.338 0.000 2.093 167 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 167 L C 2.490 179.316 176.870 -0.072 0.000 1.085 167 L CA 1.058 55.793 54.840 -0.175 0.000 0.755 167 L CB -0.538 41.480 42.059 -0.067 0.000 0.904 167 L HN 0.341 nan 8.230 nan 0.000 0.435 168 M N -0.927 118.609 119.600 -0.107 0.000 2.117 168 M HA -0.189 4.288 4.480 -0.005 0.000 0.262 168 M C 2.324 178.578 176.300 -0.076 0.000 1.065 168 M CA 1.401 56.636 55.300 -0.108 0.000 1.114 168 M CB -0.438 32.107 32.600 -0.092 0.000 1.361 168 M HN 0.042 nan 8.290 nan 0.000 0.408 169 V N 0.797 120.654 119.914 -0.095 0.000 2.287 169 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 169 V C 2.196 178.340 176.094 0.083 0.000 1.053 169 V CA 1.859 64.135 62.300 -0.040 0.000 1.027 169 V CB -0.564 31.206 31.823 -0.087 0.000 0.646 169 V HN 0.444 nan 8.190 nan 0.000 0.447 170 I N -0.287 120.317 120.570 0.057 0.000 2.315 170 I HA -0.219 3.947 4.170 -0.005 0.000 0.248 170 I C 2.538 178.831 176.117 0.294 0.000 1.117 170 I CA 1.464 62.919 61.300 0.259 0.000 1.404 170 I CB -0.341 37.757 38.000 0.163 0.000 1.071 170 I HN 0.236 nan 8.210 nan 0.000 0.419 171 K N 1.489 121.971 120.400 0.137 0.000 2.097 171 K HA -0.069 4.248 4.320 -0.005 0.000 0.205 171 K C 1.927 178.541 176.600 0.023 0.000 1.050 171 K CA 1.367 57.607 56.287 -0.078 0.000 0.938 171 K CB -0.294 31.946 32.500 -0.433 0.000 0.718 171 K HN 0.217 nan 8.250 nan 0.000 0.442 172 L N -0.147 121.129 121.223 0.088 0.000 2.201 172 L HA -0.064 4.272 4.340 -0.005 0.000 0.212 172 L C 2.286 179.348 176.870 0.320 0.000 1.105 172 L CA 0.973 55.932 54.840 0.198 0.000 0.775 172 L CB -0.473 41.736 42.059 0.249 0.000 0.913 172 L HN 0.238 nan 8.230 nan 0.000 0.440 173 A N -0.104 122.920 122.820 0.341 0.000 1.933 173 A HA -0.238 4.078 4.320 -0.005 0.000 0.218 173 A C 1.850 179.649 177.584 0.358 0.000 1.175 173 A CA 1.932 54.261 52.037 0.486 0.000 0.628 173 A CB -0.473 18.932 19.000 0.675 0.000 0.814 173 A HN 0.317 nan 8.150 nan 0.000 0.444 174 D N 0.149 120.678 120.400 0.215 0.000 2.106 174 D HA -0.159 4.477 4.640 -0.005 0.000 0.191 174 D C 1.903 178.277 176.300 0.124 0.000 0.997 174 D CA 1.329 55.401 54.000 0.121 0.000 0.834 174 D CB -0.323 40.524 40.800 0.078 0.000 0.956 174 D HN 0.460 nan 8.370 nan 0.000 0.448 175 L N -0.775 120.535 121.223 0.145 0.000 2.056 175 L HA -0.171 4.166 4.340 -0.005 0.000 0.207 175 L C 2.373 179.406 176.870 0.271 0.000 1.078 175 L CA 0.928 55.855 54.840 0.145 0.000 0.749 175 L CB -0.480 41.598 42.059 0.032 0.000 0.901 175 L HN 0.099 nan 8.230 nan 0.000 0.433 176 Y N -0.233 120.209 120.300 0.236 0.000 2.200 176 Y HA -0.274 4.273 4.550 -0.006 0.000 0.290 176 Y C 2.182 177.980 175.900 -0.170 0.000 1.137 176 Y CA 1.607 59.716 58.100 0.015 0.000 1.163 176 Y CB -0.252 38.059 38.460 -0.249 0.000 0.988 176 Y HN 0.062 nan 8.280 nan 0.000 0.518 177 Y N -0.983 119.322 120.300 0.008 0.000 2.503 177 Y HA 0.248 4.795 4.550 -0.005 0.000 0.278 177 Y C 1.896 177.720 175.900 -0.126 0.000 1.111 177 Y CA 0.386 58.403 58.100 -0.138 0.000 1.270 177 Y CB 0.103 38.435 38.460 -0.213 0.000 1.063 177 Y HN 0.143 nan 8.280 nan 0.000 0.548 178 G N 1.078 109.912 108.800 0.056 0.000 2.171 178 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.238 178 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.238 178 G C -0.214 174.690 174.900 0.005 0.000 1.039 178 G CA -0.032 45.081 45.100 0.020 0.000 0.759 178 G HN 0.335 nan 8.290 nan 0.000 0.501 179 K N -0.687 119.705 120.400 -0.013 0.000 2.444 179 K HA 0.474 4.791 4.320 -0.005 0.000 0.252 179 K C -0.185 176.394 176.600 -0.036 0.000 0.993 179 K CA -0.953 55.301 56.287 -0.054 0.000 0.847 179 K CB 1.751 34.158 32.500 -0.154 0.000 1.340 179 K HN 0.142 nan 8.250 nan 0.000 0.446 180 E N 1.736 121.925 120.200 -0.019 0.000 2.232 180 E HA 0.085 4.432 4.350 -0.005 0.000 0.296 180 E C 0.457 177.068 176.600 0.019 0.000 1.372 180 E CA 0.013 56.427 56.400 0.023 0.000 1.527 180 E CB -0.288 29.432 29.700 0.034 0.000 1.424 180 E HN 0.412 nan 8.360 nan 0.000 0.485 181 I N 0.166 120.730 120.570 -0.011 0.000 2.286 181 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 181 I C 1.979 178.142 176.117 0.076 0.000 1.104 181 I CA 0.891 62.171 61.300 -0.033 0.000 1.397 181 I CB -0.121 37.781 38.000 -0.163 0.000 1.072 181 I HN 0.349 nan 8.210 nan 0.000 0.417 182 F N 2.022 121.974 119.950 0.003 0.000 2.134 182 F HA -0.257 4.266 4.527 -0.005 0.000 0.299 182 F C 2.536 178.362 175.800 0.043 0.000 1.097 182 F CA 1.832 59.844 58.000 0.022 0.000 1.264 182 F CB -0.177 38.830 39.000 0.011 0.000 1.001 182 F HN -0.138 nan 8.300 nan 0.000 0.479 183 K N 0.327 120.824 120.400 0.161 0.000 2.026 183 K HA -0.265 4.052 4.320 -0.005 0.000 0.208 183 K C 2.228 178.837 176.600 0.016 0.000 1.048 183 K CA 1.920 58.259 56.287 0.086 0.000 0.929 183 K CB -0.404 32.160 32.500 0.106 0.000 0.713 183 K HN 0.426 nan 8.250 nan 0.000 0.439 184 E N 0.227 120.442 120.200 0.025 0.000 2.106 184 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 184 E C 1.952 178.581 176.600 0.049 0.000 0.984 184 E CA 1.001 57.419 56.400 0.030 0.000 0.806 184 E CB 0.098 29.813 29.700 0.025 0.000 0.750 184 E HN 0.349 nan 8.360 nan 0.000 0.458 185 L N 0.072 121.316 121.223 0.035 0.000 2.253 185 L HA 0.000 4.337 4.340 -0.005 0.000 0.205 185 L C 2.111 179.071 176.870 0.151 0.000 1.078 185 L CA 0.127 55.056 54.840 0.147 0.000 0.805 185 L CB -0.016 42.097 42.059 0.090 0.000 0.963 185 L HN 0.209 nan 8.230 nan 0.000 0.459 186 I N -0.471 120.000 120.570 -0.165 0.000 2.900 186 I HA -0.030 4.136 4.170 -0.005 0.000 0.251 186 I C 2.304 178.296 176.117 -0.209 0.000 1.102 186 I CA 0.856 61.976 61.300 -0.299 0.000 1.457 186 I CB -0.882 36.535 38.000 -0.970 0.000 1.285 186 I HN 0.175 nan 8.210 nan 0.000 0.459 187 E N 1.328 121.380 120.200 -0.247 0.000 2.118 187 E HA -0.215 4.131 4.350 -0.005 0.000 0.195 187 E C 1.601 178.212 176.600 0.018 0.000 0.992 187 E CA 1.208 57.588 56.400 -0.033 0.000 0.804 187 E CB -0.082 29.657 29.700 0.065 0.000 0.741 187 E HN 0.535 nan 8.360 nan 0.000 0.458 188 E N 0.207 120.415 120.200 0.013 0.000 2.482 188 E HA -0.010 4.336 4.350 -0.005 0.000 0.196 188 E C 0.907 177.527 176.600 0.034 0.000 1.047 188 E CA 0.169 56.588 56.400 0.031 0.000 0.869 188 E CB 0.177 29.898 29.700 0.035 0.000 0.836 188 E HN 0.178 nan 8.360 nan 0.000 0.520 189 N N 0.408 119.129 118.700 0.033 0.000 2.159 189 N HA 0.021 4.757 4.740 -0.005 0.000 0.217 189 N C 0.119 175.646 175.510 0.027 0.000 1.223 189 N CA 0.465 53.534 53.050 0.031 0.000 0.896 189 N CB 1.393 39.906 38.487 0.043 0.000 1.064 189 N HN 0.142 nan 8.380 nan 0.000 0.518 190 T N -1.969 112.609 114.554 0.042 0.000 2.671 190 T HA 0.225 4.572 4.350 -0.005 0.000 0.300 190 T C -0.102 174.647 174.700 0.083 0.000 1.238 190 T CA -0.700 61.437 62.100 0.061 0.000 1.020 190 T CB 1.144 70.071 68.868 0.099 0.000 1.503 190 T HN -0.028 nan 8.240 nan 0.000 0.497 191 N N -0.100 118.664 118.700 0.108 0.000 2.235 191 N HA 0.189 4.926 4.740 -0.005 0.000 0.209 191 N C -0.093 175.569 175.510 0.254 0.000 1.122 191 N CA -0.432 52.709 53.050 0.151 0.000 0.845 191 N CB -0.362 38.197 38.487 0.119 0.000 1.004 191 N HN 0.718 nan 8.380 nan 0.000 0.499 192 I N 1.554 122.245 120.570 0.202 0.000 2.519 192 I HA 0.202 4.368 4.170 -0.005 0.000 0.287 192 I C -0.197 176.090 176.117 0.285 0.000 1.047 192 I CA -0.842 60.568 61.300 0.182 0.000 1.381 192 I CB 0.434 38.512 38.000 0.130 0.000 1.417 192 I HN 0.117 nan 8.210 nan 0.000 0.540 193 Y N 2.647 123.092 120.300 0.243 0.000 2.677 193 Y HA 0.780 5.327 4.550 -0.005 0.000 0.334 193 Y C -0.776 175.320 175.900 0.327 0.000 1.154 193 Y CA -1.335 56.930 58.100 0.274 0.000 1.070 193 Y CB 1.262 39.815 38.460 0.155 0.000 1.294 193 Y HN 0.454 nan 8.280 nan 0.000 0.475 194 S N 0.937 116.885 115.700 0.415 0.000 2.575 194 S HA 0.513 4.979 4.470 -0.005 0.000 0.278 194 S C -1.941 172.809 174.600 0.250 0.000 1.139 194 S CA -0.955 57.367 58.200 0.203 0.000 0.954 194 S CB 1.247 64.382 63.200 -0.108 0.000 1.054 194 S HN 0.637 nan 8.310 nan 0.000 0.483 195 N N 2.381 121.248 118.700 0.278 0.000 2.589 195 N HA 0.535 5.271 4.740 -0.005 0.000 0.232 195 N C 1.071 176.642 175.510 0.102 0.000 1.015 195 N CA 0.806 53.979 53.050 0.205 0.000 0.931 195 N CB 0.777 39.419 38.487 0.257 0.000 1.150 195 N HN 1.231 nan 8.380 nan 0.000 0.512 196 G N 2.123 110.951 108.800 0.047 0.000 2.556 196 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.283 196 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.283 196 G C 0.872 175.737 174.900 -0.058 0.000 1.177 196 G CA 0.742 45.840 45.100 -0.003 0.000 0.978 196 G HN 0.553 nan 8.290 nan 0.000 0.554 197 T N -0.964 113.543 114.554 -0.079 0.000 3.148 197 T HA 0.369 4.715 4.350 -0.005 0.000 0.253 197 T C 0.883 175.480 174.700 -0.171 0.000 1.134 197 T CA 1.521 63.539 62.100 -0.136 0.000 1.051 197 T CB 0.067 68.860 68.868 -0.126 0.000 0.959 197 T HN 0.653 nan 8.240 nan 0.000 0.525 198 Q N 1.000 120.720 119.800 -0.132 0.000 2.340 198 Q HA 0.560 4.897 4.340 -0.005 0.000 0.259 198 Q C -0.716 175.125 176.000 -0.265 0.000 0.964 198 Q CA -0.447 55.228 55.803 -0.213 0.000 0.900 198 Q CB 1.615 30.279 28.738 -0.124 0.000 1.228 198 Q HN 0.495 nan 8.270 nan 0.000 0.449 199 I N 2.265 122.591 120.570 -0.407 0.000 2.488 199 I HA 0.282 4.448 4.170 -0.005 0.000 0.299 199 I C -0.835 174.947 176.117 -0.559 0.000 0.984 199 I CA -0.752 60.330 61.300 -0.364 0.000 1.250 199 I CB 0.705 38.512 38.000 -0.322 0.000 1.389 199 I HN 0.490 nan 8.210 nan 0.000 0.488 200 Y N 3.528 123.582 120.300 -0.409 0.000 2.361 200 Y HA 0.596 5.143 4.550 -0.005 0.000 0.337 200 Y C 0.093 175.742 175.900 -0.417 0.000 0.965 200 Y CA -0.881 56.937 58.100 -0.471 0.000 1.091 200 Y CB 1.996 40.019 38.460 -0.728 0.000 1.182 200 Y HN 0.545 nan 8.280 nan 0.000 0.450 201 A N 6.142 128.907 122.820 -0.093 0.000 2.280 201 A HA 0.655 4.972 4.320 -0.005 0.000 0.320 201 A C -2.781 174.826 177.584 0.038 0.000 1.366 201 A CA -1.879 50.148 52.037 -0.017 0.000 0.938 201 A CB 0.054 19.059 19.000 0.010 0.000 1.157 201 A HN 0.422 nan 8.150 nan 0.000 0.536 202 P HA 0.033 nan 4.420 nan 0.000 0.268 202 P C 0.915 178.263 177.300 0.079 0.000 1.208 202 P CA -0.206 62.965 63.100 0.117 0.000 0.777 202 P CB 0.739 32.534 31.700 0.159 0.000 0.875 203 K N 1.577 122.018 120.400 0.068 0.000 2.113 203 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 203 K C 0.103 176.728 176.600 0.041 0.000 1.047 203 K CA 1.465 57.780 56.287 0.047 0.000 0.928 203 K CB 0.135 32.658 32.500 0.039 0.000 0.716 203 K HN 0.415 nan 8.250 nan 0.000 0.446 204 E N 1.257 121.485 120.200 0.047 0.000 2.149 204 E HA 0.211 4.558 4.350 -0.005 0.000 0.255 204 E C -0.769 175.859 176.600 0.048 0.000 0.888 204 E CA -0.351 56.071 56.400 0.037 0.000 0.742 204 E CB 1.187 30.904 29.700 0.028 0.000 1.164 204 E HN 0.243 nan 8.360 nan 0.000 0.422 205 I N 2.167 122.763 120.570 0.044 0.000 2.428 205 I HA 0.166 4.332 4.170 -0.005 0.000 0.289 205 I C 0.780 176.914 176.117 0.028 0.000 1.019 205 I CA -0.209 61.124 61.300 0.054 0.000 1.351 205 I CB 1.128 39.169 38.000 0.067 0.000 1.412 205 I HN 0.295 nan 8.210 nan 0.000 0.513 206 T N 3.619 118.194 114.554 0.035 0.000 2.863 206 T HA 0.782 5.129 4.350 -0.005 0.000 0.285 206 T C -0.491 174.215 174.700 0.009 0.000 1.009 206 T CA -0.733 61.375 62.100 0.013 0.000 0.989 206 T CB 1.815 70.694 68.868 0.018 0.000 1.004 206 T HN 0.505 nan 8.240 nan 0.000 0.455 207 V N -0.141 119.761 119.914 -0.021 0.000 3.114 207 V HA 0.726 4.843 4.120 -0.005 0.000 0.308 207 V C -0.808 175.261 176.094 -0.043 0.000 1.168 207 V CA -1.295 60.984 62.300 -0.035 0.000 1.015 207 V CB 1.971 33.740 31.823 -0.090 0.000 1.050 207 V HN 0.971 nan 8.190 nan 0.000 0.433 208 N N 4.367 123.042 118.700 -0.041 0.000 2.399 208 N HA 0.379 5.115 4.740 -0.005 0.000 0.259 208 N C -1.146 174.327 175.510 -0.063 0.000 1.160 208 N CA -2.014 51.013 53.050 -0.037 0.000 0.946 208 N CB 1.236 39.711 38.487 -0.020 0.000 1.156 208 N HN 0.630 nan 8.380 nan 0.000 0.489 209 P HA -0.031 nan 4.420 nan 0.000 0.228 209 P C 0.956 178.224 177.300 -0.053 0.000 1.151 209 P CA 0.695 63.756 63.100 -0.065 0.000 0.770 209 P CB 0.075 31.745 31.700 -0.050 0.000 0.786 210 G N -0.265 108.514 108.800 -0.035 0.000 2.650 210 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.214 210 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.214 210 G C 1.637 176.530 174.900 -0.012 0.000 1.136 210 G CA 0.385 45.476 45.100 -0.015 0.000 0.789 210 G HN 0.196 nan 8.290 nan 0.000 0.536 211 K N -0.970 119.399 120.400 -0.051 0.000 2.504 211 K HA 0.370 4.687 4.320 -0.005 0.000 0.203 211 K C 0.225 176.655 176.600 -0.283 0.000 1.350 211 K CA 0.137 56.378 56.287 -0.077 0.000 0.953 211 K CB 1.194 33.677 32.500 -0.028 0.000 1.243 211 K HN 0.248 nan 8.250 nan 0.000 0.534 212 I N 1.057 121.447 120.570 -0.300 0.000 2.769 212 I HA 0.319 4.486 4.170 -0.005 0.000 0.298 212 I C -0.989 174.952 176.117 -0.294 0.000 1.128 212 I CA -1.212 59.826 61.300 -0.436 0.000 1.031 212 I CB 2.846 40.571 38.000 -0.458 0.000 1.235 212 I HN -0.394 nan 8.210 nan 0.000 0.423 213 V N 5.820 125.548 119.914 -0.311 0.000 2.638 213 V HA 0.531 4.647 4.120 -0.005 0.000 0.306 213 V C -0.369 175.512 176.094 -0.355 0.000 1.052 213 V CA -0.425 61.727 62.300 -0.247 0.000 0.885 213 V CB 2.206 33.939 31.823 -0.150 0.000 0.999 213 V HN 0.451 nan 8.190 nan 0.000 0.424 214 I N 4.821 125.189 120.570 -0.337 0.000 2.603 214 I HA 0.695 4.862 4.170 -0.005 0.000 0.300 214 I C -0.268 175.727 176.117 -0.203 0.000 1.017 214 I CA -0.822 60.248 61.300 -0.382 0.000 1.098 214 I CB 2.126 39.878 38.000 -0.413 0.000 1.279 214 I HN 0.444 nan 8.210 nan 0.000 0.437 215 R N 4.057 124.463 120.500 -0.156 0.000 2.836 215 R HA 0.381 4.718 4.340 -0.005 0.000 0.269 215 R C -2.202 174.058 176.300 -0.066 0.000 1.010 215 R CA -1.878 54.167 56.100 -0.093 0.000 0.930 215 R CB 1.253 31.508 30.300 -0.075 0.000 1.218 215 R HN 0.173 nan 8.270 nan 0.000 0.473 216 P HA -0.149 nan 4.420 nan 0.000 0.218 216 P C -0.422 176.861 177.300 -0.030 0.000 1.148 216 P CA 1.686 64.764 63.100 -0.037 0.000 0.822 216 P CB 0.308 31.985 31.700 -0.040 0.000 0.784 217 K N -1.870 118.513 120.400 -0.029 0.000 2.508 217 K HA 0.234 4.550 4.320 -0.005 0.000 0.260 217 K C 0.828 177.421 176.600 -0.012 0.000 0.949 217 K CA -0.806 55.470 56.287 -0.017 0.000 0.834 217 K CB 1.273 33.766 32.500 -0.013 0.000 1.365 217 K HN -0.294 nan 8.250 nan 0.000 0.437 218 E N 1.487 121.687 120.200 -0.001 0.000 2.130 218 E HA -0.233 4.114 4.350 -0.005 0.000 0.196 218 E C 1.242 177.838 176.600 -0.006 0.000 0.998 218 E CA 2.650 59.049 56.400 -0.002 0.000 0.806 218 E CB -1.150 28.538 29.700 -0.020 0.000 0.738 218 E HN 0.848 nan 8.360 nan 0.000 0.459 219 T N -1.072 113.486 114.554 0.005 0.000 3.007 219 T HA -0.095 4.251 4.350 -0.005 0.000 0.270 219 T C 1.151 175.816 174.700 -0.058 0.000 1.107 219 T CA 1.148 63.229 62.100 -0.032 0.000 1.118 219 T CB -0.182 68.690 68.868 0.007 0.000 0.889 219 T HN -0.026 nan 8.240 nan 0.000 0.506 220 D N 1.280 121.657 120.400 -0.038 0.000 2.312 220 D HA 0.084 4.721 4.640 -0.005 0.000 0.211 220 D C 1.789 178.059 176.300 -0.051 0.000 0.964 220 D CA 0.486 54.460 54.000 -0.043 0.000 0.877 220 D CB -0.130 40.647 40.800 -0.040 0.000 0.924 220 D HN 0.441 nan 8.370 nan 0.000 0.515 221 L N -0.010 121.183 121.223 -0.049 0.000 2.418 221 L HA 0.040 4.377 4.340 -0.005 0.000 0.218 221 L C 2.255 179.093 176.870 -0.053 0.000 1.125 221 L CA 0.073 54.889 54.840 -0.041 0.000 0.835 221 L CB -0.127 41.925 42.059 -0.012 0.000 0.953 221 L HN -0.015 nan 8.230 nan 0.000 0.454 222 L N 0.028 121.195 121.223 -0.093 0.000 2.012 222 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 222 L C 2.684 179.505 176.870 -0.082 0.000 1.073 222 L CA 1.697 56.461 54.840 -0.127 0.000 0.748 222 L CB -1.247 40.645 42.059 -0.278 0.000 0.891 222 L HN 0.345 nan 8.230 nan 0.000 0.431 223 G N -0.105 108.654 108.800 -0.068 0.000 2.432 223 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.219 223 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.219 223 G C 1.641 176.521 174.900 -0.034 0.000 1.135 223 G CA 0.507 45.582 45.100 -0.042 0.000 0.767 223 G HN 0.221 nan 8.290 nan 0.000 0.550 224 L N -0.120 121.081 121.223 -0.036 0.000 2.027 224 L HA -0.029 4.307 4.340 -0.005 0.000 0.206 224 L C 2.830 179.684 176.870 -0.027 0.000 1.074 224 L CA 0.602 55.424 54.840 -0.031 0.000 0.745 224 L CB -0.565 41.474 42.059 -0.033 0.000 0.898 224 L HN 0.162 nan 8.230 nan 0.000 0.433 225 V N -0.055 119.844 119.914 -0.025 0.000 2.548 225 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 225 V C 2.250 178.328 176.094 -0.026 0.000 1.055 225 V CA 1.663 63.949 62.300 -0.023 0.000 1.065 225 V CB -0.128 31.689 31.823 -0.010 0.000 0.681 225 V HN 0.465 nan 8.190 nan 0.000 0.462 226 E N 0.368 120.553 120.200 -0.025 0.000 2.150 226 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 226 E C 2.172 178.762 176.600 -0.017 0.000 0.985 226 E CA 1.412 57.802 56.400 -0.017 0.000 0.814 226 E CB -0.183 29.511 29.700 -0.011 0.000 0.752 226 E HN 0.779 nan 8.360 nan 0.000 0.466 227 S N -0.807 114.881 115.700 -0.020 0.000 2.527 227 S HA 0.110 4.577 4.470 -0.005 0.000 0.222 227 S C 1.705 176.290 174.600 -0.025 0.000 0.985 227 S CA 0.495 58.683 58.200 -0.020 0.000 0.921 227 S CB 0.365 63.553 63.200 -0.020 0.000 0.772 227 S HN 0.376 nan 8.310 nan 0.000 0.529 228 G N 1.215 109.996 108.800 -0.031 0.000 2.176 228 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.253 228 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.253 228 G C 1.137 176.012 174.900 -0.041 0.000 0.979 228 G CA 0.908 45.982 45.100 -0.042 0.000 0.641 228 G HN 1.283 nan 8.290 nan 0.000 0.530 229 S N -0.127 115.553 115.700 -0.032 0.000 2.399 229 S HA 0.221 4.688 4.470 -0.005 0.000 0.231 229 S C 1.285 175.870 174.600 -0.025 0.000 1.022 229 S CA 1.147 59.330 58.200 -0.029 0.000 0.983 229 S CB -0.349 62.834 63.200 -0.028 0.000 0.803 229 S HN 1.601 nan 8.310 nan 0.000 0.480 230 I N -1.701 118.855 120.570 -0.024 0.000 2.569 230 I HA 0.544 4.710 4.170 -0.005 0.000 0.296 230 I C -0.283 175.812 176.117 -0.037 0.000 1.028 230 I CA -0.936 60.362 61.300 -0.003 0.000 1.082 230 I CB 1.843 39.854 38.000 0.017 0.000 1.264 230 I HN -0.230 nan 8.210 nan 0.000 0.429 231 D N 3.069 123.443 120.400 -0.043 0.000 2.216 231 D HA 0.048 4.684 4.640 -0.005 0.000 0.208 231 D C -0.482 175.455 176.300 -0.605 0.000 0.960 231 D CA 1.774 55.593 54.000 -0.301 0.000 0.861 231 D CB 0.241 40.892 40.800 -0.247 0.000 0.985 231 D HN 0.517 nan 8.370 nan 0.000 0.493 232 Y N -0.103 120.311 120.300 0.189 0.000 2.492 232 Y HA 0.415 4.962 4.550 -0.006 0.000 0.346 232 Y C -0.084 175.919 175.900 0.171 0.000 0.997 232 Y CA -1.211 56.994 58.100 0.175 0.000 1.025 232 Y CB 2.010 40.538 38.460 0.112 0.000 1.263 232 Y HN -0.221 nan 8.280 nan 0.000 0.454 233 I N -1.021 119.682 120.570 0.220 0.000 2.730 233 I HA 0.630 4.797 4.170 -0.005 0.000 0.298 233 I C -1.647 174.492 176.117 0.036 0.000 1.089 233 I CA -1.026 60.388 61.300 0.191 0.000 1.041 233 I CB 2.172 40.252 38.000 0.134 0.000 1.235 233 I HN 0.313 nan 8.210 nan 0.000 0.423 234 F N 5.659 125.703 119.950 0.156 0.000 2.411 234 F HA 0.715 5.239 4.527 -0.006 0.000 0.355 234 F C 0.119 175.884 175.800 -0.059 0.000 1.117 234 F CA -0.209 57.808 58.000 0.028 0.000 1.139 234 F CB 1.235 40.249 39.000 0.024 0.000 1.120 234 F HN 0.418 nan 8.300 nan 0.000 0.493 235 I N 1.866 122.427 120.570 -0.016 0.000 3.099 235 I HA 0.305 4.472 4.170 -0.005 0.000 0.308 235 I C -1.342 174.662 176.117 -0.188 0.000 1.405 235 I CA -0.954 60.256 61.300 -0.149 0.000 0.953 235 I CB 1.759 39.727 38.000 -0.053 0.000 1.324 235 I HN 0.312 nan 8.210 nan 0.000 0.495 236 Y N 3.205 123.499 120.300 -0.010 0.000 2.497 236 Y HA 0.080 4.627 4.550 -0.005 0.000 0.334 236 Y C 1.413 177.248 175.900 -0.109 0.000 1.199 236 Y CA 0.241 58.322 58.100 -0.032 0.000 1.425 236 Y CB 0.583 39.060 38.460 0.029 0.000 1.291 236 Y HN 0.489 nan 8.280 nan 0.000 0.562 237 K N 1.047 121.447 120.400 0.001 0.000 2.063 237 K HA -0.234 4.083 4.320 -0.005 0.000 0.208 237 K C 2.140 178.653 176.600 -0.146 0.000 1.048 237 K CA 1.877 58.017 56.287 -0.245 0.000 0.928 237 K CB -0.175 32.182 32.500 -0.237 0.000 0.713 237 K HN 0.833 nan 8.250 nan 0.000 0.442 238 S N -0.058 115.643 115.700 0.001 0.000 2.370 238 S HA -0.124 4.342 4.470 -0.005 0.000 0.226 238 S C 2.011 176.649 174.600 0.064 0.000 1.033 238 S CA 1.503 59.726 58.200 0.038 0.000 1.011 238 S CB -0.611 62.604 63.200 0.025 0.000 0.852 238 S HN 0.142 nan 8.310 nan 0.000 0.457 239 V N 2.443 122.426 119.914 0.116 0.000 2.453 239 V HA -0.008 4.109 4.120 -0.005 0.000 0.247 239 V C 3.144 179.337 176.094 0.165 0.000 1.048 239 V CA 1.390 63.803 62.300 0.187 0.000 1.049 239 V CB -1.504 30.455 31.823 0.225 0.000 0.672 239 V HN 0.674 nan 8.190 nan 0.000 0.457 240 A N 0.071 122.906 122.820 0.025 0.000 1.902 240 A HA -0.232 4.084 4.320 -0.005 0.000 0.217 240 A C 2.304 179.886 177.584 -0.003 0.000 1.181 240 A CA 1.955 53.982 52.037 -0.017 0.000 0.623 240 A CB -0.398 18.502 19.000 -0.167 0.000 0.818 240 A HN 0.534 nan 8.150 nan 0.000 0.443 241 K N -0.648 119.700 120.400 -0.087 0.000 2.097 241 K HA -0.137 4.180 4.320 -0.005 0.000 0.205 241 K C 2.250 178.754 176.600 -0.161 0.000 1.050 241 K CA 1.481 57.653 56.287 -0.192 0.000 0.938 241 K CB -0.182 32.067 32.500 -0.419 0.000 0.718 241 K HN 0.587 nan 8.250 nan 0.000 0.442 242 Q N -0.239 119.551 119.800 -0.016 0.000 2.226 242 Q HA -0.117 4.219 4.340 -0.005 0.000 0.204 242 Q C 1.042 176.874 176.000 -0.281 0.000 0.975 242 Q CA 1.028 56.794 55.803 -0.062 0.000 0.866 242 Q CB 0.129 28.800 28.738 -0.112 0.000 0.915 242 Q HN 0.444 nan 8.270 nan 0.000 0.440 243 H N -0.293 118.780 119.070 0.006 0.000 2.505 243 H HA 0.172 4.725 4.556 -0.006 0.000 0.286 243 H C -0.098 175.222 175.328 -0.014 0.000 1.072 243 H CA -0.133 55.916 56.048 0.001 0.000 1.141 243 H CB 0.537 30.301 29.762 0.002 0.000 1.550 243 H HN 0.251 nan 8.280 nan 0.000 0.547 244 N N 0.914 119.630 118.700 0.026 0.000 2.735 244 N HA -0.182 4.555 4.740 -0.005 0.000 0.248 244 N C -0.317 175.194 175.510 0.001 0.000 1.083 244 N CA 0.430 53.481 53.050 0.000 0.000 0.703 244 N CB -1.594 36.893 38.487 0.000 0.000 1.005 244 N HN 0.413 nan 8.380 nan 0.000 0.550 245 L N 0.339 121.569 121.223 0.012 0.000 2.375 245 L HA 0.288 4.624 4.340 -0.005 0.000 0.271 245 L C 1.027 177.842 176.870 -0.093 0.000 1.107 245 L CA -0.385 54.430 54.840 -0.043 0.000 0.806 245 L CB 1.200 43.237 42.059 -0.038 0.000 1.146 245 L HN -0.034 nan 8.230 nan 0.000 0.447 246 S N 0.946 116.475 115.700 -0.285 0.000 2.603 246 S HA 0.540 5.007 4.470 -0.005 0.000 0.268 246 S C -0.824 173.267 174.600 -0.848 0.000 1.317 246 S CA -0.314 57.580 58.200 -0.510 0.000 1.012 246 S CB 0.915 63.806 63.200 -0.515 0.000 0.926 246 S HN 0.504 nan 8.310 nan 0.000 0.539 247 Y N -1.262 118.603 120.300 -0.725 0.000 2.677 247 Y HA 0.713 5.259 4.550 -0.005 0.000 0.334 247 Y C -1.402 174.497 175.900 -0.001 0.000 1.196 247 Y CA -1.697 56.107 58.100 -0.494 0.000 1.059 247 Y CB 0.411 38.721 38.460 -0.250 0.000 1.315 247 Y HN 0.617 nan 8.280 nan 0.000 0.455 248 I N 0.101 120.894 120.570 0.371 0.000 2.646 248 I HA 0.860 5.027 4.170 -0.005 0.000 0.299 248 I C -0.218 176.054 176.117 0.258 0.000 1.036 248 I CA -1.004 60.450 61.300 0.256 0.000 1.074 248 I CB 2.435 40.572 38.000 0.229 0.000 1.258 248 I HN 0.809 nan 8.210 nan 0.000 0.430 249 T N 3.054 117.725 114.554 0.195 0.000 2.922 249 T HA 0.698 5.045 4.350 -0.005 0.000 0.285 249 T C -0.155 174.565 174.700 0.034 0.000 1.005 249 T CA -0.721 61.458 62.100 0.131 0.000 1.061 249 T CB 1.360 70.312 68.868 0.141 0.000 1.007 249 T HN 0.557 nan 8.240 nan 0.000 0.502 250 L N 1.317 122.520 121.223 -0.032 0.000 2.331 250 L HA 0.543 4.879 4.340 -0.005 0.000 0.268 250 L C -2.255 174.586 176.870 -0.050 0.000 1.015 250 L CA -2.982 51.812 54.840 -0.077 0.000 0.807 250 L CB 1.151 43.091 42.059 -0.198 0.000 1.293 250 L HN 0.433 nan 8.230 nan 0.000 0.451 251 P HA -0.021 nan 4.420 nan 0.000 0.266 251 P C 0.368 177.536 177.300 -0.220 0.000 1.195 251 P CA 0.012 62.966 63.100 -0.243 0.000 0.768 251 P CB 0.636 31.912 31.700 -0.707 0.000 0.838 252 S N 1.197 116.799 115.700 -0.164 0.000 2.419 252 S HA -0.194 4.272 4.470 -0.005 0.000 0.233 252 S C 1.316 175.872 174.600 -0.073 0.000 1.016 252 S CA 1.187 59.347 58.200 -0.067 0.000 0.974 252 S CB -0.758 62.415 63.200 -0.046 0.000 0.786 252 S HN 0.389 nan 8.310 nan 0.000 0.492 253 E N 1.462 121.461 120.200 -0.336 0.000 2.338 253 E HA 0.063 4.410 4.350 -0.005 0.000 0.197 253 E C 1.773 178.349 176.600 -0.040 0.000 1.007 253 E CA 1.218 57.333 56.400 -0.474 0.000 0.849 253 E CB -0.309 28.752 29.700 -1.065 0.000 0.774 253 E HN 0.967 nan 8.360 nan 0.000 0.506 254 I N -2.769 117.772 120.570 -0.048 0.000 4.439 254 I HA 0.207 4.374 4.170 -0.005 0.000 0.331 254 I C 0.850 176.945 176.117 -0.037 0.000 1.345 254 I CA -0.123 61.217 61.300 0.067 0.000 1.193 254 I CB 0.268 38.288 38.000 0.034 0.000 1.221 254 I HN -0.108 nan 8.210 nan 0.000 0.429 255 N N 2.476 121.151 118.700 -0.042 0.000 2.461 255 N HA 0.030 4.766 4.740 -0.005 0.000 0.188 255 N C 1.071 176.463 175.510 -0.196 0.000 1.134 255 N CA 0.281 53.270 53.050 -0.101 0.000 0.878 255 N CB -0.254 38.201 38.487 -0.054 0.000 0.972 255 N HN 0.544 nan 8.380 nan 0.000 0.456 256 L N -2.472 118.460 121.223 -0.485 0.000 4.625 256 L HA -0.204 4.133 4.340 -0.005 0.000 0.428 256 L C 1.122 177.829 176.870 -0.271 0.000 1.129 256 L CA 0.763 55.136 54.840 -0.778 0.000 0.978 256 L CB -1.829 39.914 42.059 -0.526 0.000 2.043 256 L HN 0.500 nan 8.230 nan 0.000 0.847 257 G N -1.668 107.108 108.800 -0.040 0.000 3.159 257 G HA2 0.073 4.029 3.960 -0.005 0.000 0.232 257 G HA3 0.073 4.029 3.960 -0.005 0.000 0.232 257 G C 0.105 175.071 174.900 0.110 0.000 1.116 257 G CA 0.282 45.398 45.100 0.025 0.000 0.767 257 G HN 0.279 nan 8.290 nan 0.000 0.547 258 D N 0.037 120.555 120.400 0.196 0.000 2.427 258 D HA 0.295 4.932 4.640 -0.005 0.000 0.226 258 D C 0.553 176.940 176.300 0.145 0.000 1.076 258 D CA -0.937 53.177 54.000 0.190 0.000 0.849 258 D CB 0.829 41.701 40.800 0.120 0.000 1.052 258 D HN -0.026 nan 8.370 nan 0.000 0.515 259 F N 1.526 121.538 119.950 0.104 0.000 2.269 259 F HA -0.159 4.366 4.527 -0.003 0.000 0.301 259 F C 2.655 178.459 175.800 0.006 0.000 1.082 259 F CA 0.977 59.026 58.000 0.080 0.000 1.360 259 F CB -0.302 38.733 39.000 0.059 0.000 1.041 259 F HN 0.386 nan 8.300 nan 0.000 0.512 260 S N -0.952 114.830 115.700 0.136 0.000 2.555 260 S HA -0.057 4.410 4.470 -0.005 0.000 0.230 260 S C 1.428 175.977 174.600 -0.085 0.000 0.978 260 S CA 0.476 58.696 58.200 0.035 0.000 0.934 260 S CB -0.241 62.977 63.200 0.030 0.000 0.766 260 S HN 0.150 nan 8.310 nan 0.000 0.533 261 K N 1.427 121.680 120.400 -0.245 0.000 2.437 261 K HA 0.262 4.578 4.320 -0.005 0.000 0.205 261 K C 1.358 177.518 176.600 -0.733 0.000 1.026 261 K CA 0.016 55.986 56.287 -0.529 0.000 1.153 261 K CB 0.027 32.046 32.500 -0.801 0.000 0.863 261 K HN 0.672 nan 8.250 nan 0.000 0.502 262 E N 1.970 121.972 120.200 -0.331 0.000 2.097 262 E HA -0.256 4.091 4.350 -0.005 0.000 0.196 262 E C 1.761 178.330 176.600 -0.051 0.000 1.000 262 E CA 1.490 57.824 56.400 -0.110 0.000 0.804 262 E CB 0.209 29.925 29.700 0.026 0.000 0.740 262 E HN 0.204 nan 8.360 nan 0.000 0.454 263 K N -0.551 119.820 120.400 -0.048 0.000 2.097 263 K HA -0.151 4.166 4.320 -0.005 0.000 0.205 263 K C 2.009 178.613 176.600 0.006 0.000 1.050 263 K CA 1.190 57.473 56.287 -0.006 0.000 0.938 263 K CB -0.258 32.245 32.500 0.005 0.000 0.718 263 K HN 0.137 nan 8.250 nan 0.000 0.442 264 F N 0.552 120.418 119.950 -0.140 0.000 2.146 264 F HA -0.185 4.338 4.527 -0.006 0.000 0.298 264 F C 1.616 177.431 175.800 0.026 0.000 1.096 264 F CA 1.453 59.405 58.000 -0.079 0.000 1.275 264 F CB -0.203 38.725 39.000 -0.119 0.000 1.008 264 F HN 0.077 nan 8.300 nan 0.000 0.480 265 Y N -0.418 119.991 120.300 0.181 0.000 2.165 265 Y HA -0.211 4.335 4.550 -0.006 0.000 0.286 265 Y C 2.667 178.544 175.900 -0.039 0.000 1.155 265 Y CA 0.301 58.445 58.100 0.073 0.000 1.164 265 Y CB -1.123 37.360 38.460 0.037 0.000 0.978 265 Y HN 0.138 nan 8.280 nan 0.000 0.513 266 G N -0.178 108.694 108.800 0.120 0.000 2.564 266 G HA2 -0.230 3.726 3.960 -0.005 0.000 0.216 266 G HA3 -0.230 3.726 3.960 -0.005 0.000 0.216 266 G C 1.235 176.103 174.900 -0.054 0.000 1.124 266 G CA 0.470 45.582 45.100 0.020 0.000 0.764 266 G HN 0.474 nan 8.290 nan 0.000 0.550 267 Q N -0.829 118.904 119.800 -0.113 0.000 2.291 267 Q HA 0.066 4.403 4.340 -0.005 0.000 0.205 267 Q C 0.385 176.297 176.000 -0.146 0.000 0.970 267 Q CA 0.354 56.057 55.803 -0.167 0.000 0.876 267 Q CB 0.239 28.799 28.738 -0.298 0.000 0.935 267 Q HN 0.353 nan 8.270 nan 0.000 0.455 268 I N 0.100 120.595 120.570 -0.125 0.000 2.603 268 I HA 0.305 4.471 4.170 -0.005 0.000 0.300 268 I C 0.076 176.105 176.117 -0.146 0.000 1.017 268 I CA -0.494 60.720 61.300 -0.144 0.000 1.098 268 I CB 1.753 39.667 38.000 -0.143 0.000 1.279 268 I HN -0.073 nan 8.210 nan 0.000 0.437 269 S N 5.730 121.315 115.700 -0.193 0.000 2.607 269 S HA 0.811 5.278 4.470 -0.005 0.000 0.273 269 S C -1.006 173.415 174.600 -0.299 0.000 1.148 269 S CA -0.744 57.323 58.200 -0.222 0.000 0.833 269 S CB 2.613 65.689 63.200 -0.206 0.000 1.130 269 S HN 0.556 nan 8.310 nan 0.000 0.470 270 I N 0.616 120.982 120.570 -0.340 0.000 2.769 270 I HA 0.607 4.774 4.170 -0.005 0.000 0.298 270 I C -1.449 174.410 176.117 -0.430 0.000 1.128 270 I CA -0.330 60.730 61.300 -0.401 0.000 1.031 270 I CB 2.411 40.215 38.000 -0.327 0.000 1.235 270 I HN 0.836 nan 8.210 nan 0.000 0.423 271 T N 7.201 121.468 114.554 -0.479 0.000 2.786 271 T HA 0.511 4.857 4.350 -0.005 0.000 0.283 271 T C -0.389 174.184 174.700 -0.212 0.000 0.992 271 T CA -0.421 61.469 62.100 -0.351 0.000 0.954 271 T CB 0.950 69.591 68.868 -0.378 0.000 0.934 271 T HN 0.290 nan 8.240 nan 0.000 0.440 272 L N 2.177 123.302 121.223 -0.163 0.000 2.326 272 L HA 0.467 4.803 4.340 -0.005 0.000 0.278 272 L C 1.747 178.604 176.870 -0.022 0.000 1.092 272 L CA -0.662 54.127 54.840 -0.085 0.000 0.810 272 L CB 0.712 42.717 42.059 -0.089 0.000 1.153 272 L HN 0.839 nan 8.230 nan 0.000 0.439 273 G N 0.479 109.286 108.800 0.012 0.000 2.448 273 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.218 273 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.218 273 G C 1.571 176.483 174.900 0.020 0.000 1.135 273 G CA 0.794 45.913 45.100 0.033 0.000 0.784 273 G HN 0.728 nan 8.290 nan 0.000 0.543 274 S N 0.730 116.437 115.700 0.012 0.000 2.368 274 S HA -0.140 4.327 4.470 -0.005 0.000 0.224 274 S C 2.261 176.860 174.600 -0.001 0.000 1.029 274 S CA 2.121 60.325 58.200 0.007 0.000 0.988 274 S CB -0.680 62.525 63.200 0.008 0.000 0.838 274 S HN 0.479 nan 8.310 nan 0.000 0.462 275 T N -3.707 110.840 114.554 -0.012 0.000 2.990 275 T HA 0.518 4.865 4.350 -0.005 0.000 0.249 275 T C 1.692 176.383 174.700 -0.016 0.000 1.039 275 T CA 0.767 62.856 62.100 -0.018 0.000 1.036 275 T CB -0.127 68.720 68.868 -0.035 0.000 0.994 275 T HN 1.250 nan 8.240 nan 0.000 0.489 276 G N 1.703 110.494 108.800 -0.015 0.000 2.184 276 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.264 276 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.264 276 G C -0.007 174.879 174.900 -0.024 0.000 0.975 276 G CA 0.488 45.586 45.100 -0.003 0.000 0.642 276 G HN 0.686 nan 8.290 nan 0.000 0.536 277 K N 0.129 120.494 120.400 -0.058 0.000 2.139 277 K HA 0.620 4.937 4.320 -0.005 0.000 0.243 277 K C -0.192 176.321 176.600 -0.145 0.000 0.983 277 K CA -0.419 55.817 56.287 -0.085 0.000 0.890 277 K CB 1.248 33.698 32.500 -0.083 0.000 1.090 277 K HN 0.074 nan 8.250 nan 0.000 0.445 278 T N 1.610 116.070 114.554 -0.156 0.000 2.859 278 T HA 0.513 4.860 4.350 -0.005 0.000 0.281 278 T C -0.123 174.431 174.700 -0.243 0.000 1.005 278 T CA -0.554 61.416 62.100 -0.217 0.000 1.025 278 T CB 0.604 69.360 68.868 -0.186 0.000 0.977 278 T HN 0.319 nan 8.240 nan 0.000 0.458 279 I N 2.267 122.643 120.570 -0.323 0.000 2.466 279 I HA 0.402 4.569 4.170 -0.005 0.000 0.289 279 I C 0.002 175.952 176.117 -0.278 0.000 1.026 279 I CA -0.960 60.139 61.300 -0.335 0.000 1.078 279 I CB 2.186 39.865 38.000 -0.535 0.000 1.249 279 I HN 0.385 nan 8.210 nan 0.000 0.429 280 K N 4.418 124.704 120.400 -0.190 0.000 2.185 280 K HA 0.624 4.941 4.320 -0.005 0.000 0.271 280 K C -0.078 176.460 176.600 -0.103 0.000 1.013 280 K CA -0.405 55.801 56.287 -0.136 0.000 0.943 280 K CB 1.278 33.727 32.500 -0.086 0.000 0.998 280 K HN 0.729 nan 8.250 nan 0.000 0.468 281 A N 4.063 126.834 122.820 -0.082 0.000 2.488 281 A HA 0.208 4.525 4.320 -0.005 0.000 0.249 281 A C -0.576 177.009 177.584 0.002 0.000 1.083 281 A CA 0.129 52.131 52.037 -0.058 0.000 0.768 281 A CB -0.039 18.927 19.000 -0.057 0.000 1.017 281 A HN 0.860 nan 8.150 nan 0.000 0.496 282 K N 1.648 122.031 120.400 -0.029 0.000 2.578 282 K HA 0.644 4.961 4.320 -0.005 0.000 0.287 282 K C -3.398 173.170 176.600 -0.053 0.000 1.010 282 K CA -1.999 54.321 56.287 0.055 0.000 0.889 282 K CB 0.762 33.298 32.500 0.059 0.000 1.514 282 K HN 0.245 nan 8.250 nan 0.000 0.424 283 P HA 0.063 nan 4.420 nan 0.000 0.266 283 P C -0.591 176.566 177.300 -0.239 0.000 1.195 283 P CA 0.036 62.961 63.100 -0.291 0.000 0.768 283 P CB 0.281 31.519 31.700 -0.771 0.000 0.838 284 I N 2.815 123.262 120.570 -0.204 0.000 2.505 284 I HA 0.056 4.223 4.170 -0.005 0.000 0.287 284 I C -0.083 176.085 176.117 0.085 0.000 1.104 284 I CA 0.414 61.696 61.300 -0.030 0.000 1.387 284 I CB 0.096 38.126 38.000 0.049 0.000 1.404 284 I HN -0.012 nan 8.210 nan 0.000 0.528 285 V N 7.423 127.428 119.914 0.152 0.000 2.569 285 V HA 0.288 4.404 4.120 -0.005 0.000 0.301 285 V C -0.589 175.618 176.094 0.188 0.000 1.044 285 V CA -0.799 61.634 62.300 0.222 0.000 0.874 285 V CB 1.408 33.365 31.823 0.222 0.000 1.002 285 V HN 0.330 nan 8.190 nan 0.000 0.424 286 Y N 2.313 122.498 120.300 -0.191 0.000 2.304 286 Y HA 0.694 5.241 4.550 -0.006 0.000 0.327 286 Y C 0.955 176.781 175.900 -0.122 0.000 1.209 286 Y CA 0.007 57.941 58.100 -0.275 0.000 1.299 286 Y CB 1.602 39.635 38.460 -0.712 0.000 1.249 286 Y HN 0.729 nan 8.280 nan 0.000 0.519 287 G N 0.740 109.704 108.800 0.272 0.000 2.563 287 G HA2 0.598 4.554 3.960 -0.005 0.000 0.302 287 G HA3 0.598 4.554 3.960 -0.005 0.000 0.302 287 G C -1.940 173.256 174.900 0.493 0.000 1.301 287 G CA -0.779 44.566 45.100 0.407 0.000 0.965 287 G HN 0.616 nan 8.290 nan 0.000 0.480 288 V N -0.315 119.830 119.914 0.386 0.000 3.049 288 V HA 0.925 5.041 4.120 -0.005 0.000 0.309 288 V C -0.624 175.514 176.094 0.073 0.000 1.148 288 V CA -0.065 62.363 62.300 0.213 0.000 0.990 288 V CB 2.258 34.088 31.823 0.011 0.000 1.039 288 V HN 1.169 nan 8.190 nan 0.000 0.430 289 T N 3.318 117.866 114.554 -0.011 0.000 2.792 289 T HA 0.695 5.041 4.350 -0.005 0.000 0.303 289 T C -1.935 172.699 174.700 -0.109 0.000 1.310 289 T CA -0.273 61.650 62.100 -0.295 0.000 1.007 289 T CB 1.787 70.397 68.868 -0.431 0.000 1.335 289 T HN 0.720 nan 8.240 nan 0.000 0.504 290 V N 3.496 123.342 119.914 -0.114 0.000 2.540 290 V HA 0.503 4.619 4.120 -0.005 0.000 0.302 290 V C 0.115 176.259 176.094 0.084 0.000 1.035 290 V CA -0.922 61.443 62.300 0.108 0.000 0.873 290 V CB 1.600 33.591 31.823 0.280 0.000 0.992 290 V HN 0.790 nan 8.190 nan 0.000 0.428 291 L N 3.661 124.923 121.223 0.064 0.000 2.456 291 L HA 0.199 4.535 4.340 -0.005 0.000 0.272 291 L C 1.781 178.724 176.870 0.121 0.000 1.189 291 L CA 0.073 54.965 54.840 0.087 0.000 0.846 291 L CB 0.291 42.394 42.059 0.074 0.000 1.111 291 L HN 0.748 nan 8.230 nan 0.000 0.475 292 K N 1.264 121.743 120.400 0.131 0.000 2.063 292 K HA -0.160 4.156 4.320 -0.005 0.000 0.208 292 K C 0.574 177.227 176.600 0.087 0.000 1.048 292 K CA 1.598 57.956 56.287 0.119 0.000 0.928 292 K CB 0.207 32.766 32.500 0.098 0.000 0.713 292 K HN 0.635 nan 8.250 nan 0.000 0.442 293 D N 0.610 121.059 120.400 0.081 0.000 2.460 293 D HA 0.114 4.751 4.640 -0.005 0.000 0.229 293 D C -0.585 175.746 176.300 0.052 0.000 1.170 293 D CA 0.066 54.103 54.000 0.062 0.000 0.827 293 D CB 0.371 41.207 40.800 0.060 0.000 0.973 293 D HN 0.272 nan 8.370 nan 0.000 0.496 294 A N 2.457 125.309 122.820 0.052 0.000 2.584 294 A HA 0.063 4.380 4.320 -0.005 0.000 0.239 294 A C -0.723 176.872 177.584 0.017 0.000 1.043 294 A CA -0.573 51.480 52.037 0.027 0.000 0.756 294 A CB 0.424 19.445 19.000 0.036 0.000 0.963 294 A HN 0.039 nan 8.150 nan 0.000 0.511 295 P HA -0.119 nan 4.420 nan 0.000 0.218 295 P C 0.089 177.387 177.300 -0.003 0.000 1.148 295 P CA 1.389 64.488 63.100 -0.001 0.000 0.822 295 P CB -0.037 31.656 31.700 -0.011 0.000 0.784 296 N N -0.695 117.999 118.700 -0.009 0.000 2.813 296 N HA 0.168 4.905 4.740 -0.005 0.000 0.282 296 N C 0.958 176.477 175.510 0.015 0.000 1.748 296 N CA -0.411 52.636 53.050 -0.005 0.000 0.860 296 N CB 0.495 38.965 38.487 -0.028 0.000 1.204 296 N HN -0.209 nan 8.380 nan 0.000 0.490 297 R N 0.907 121.424 120.500 0.029 0.000 2.094 297 R HA -0.164 4.172 4.340 -0.005 0.000 0.239 297 R C 1.103 177.439 176.300 0.059 0.000 1.137 297 R CA 2.005 58.135 56.100 0.050 0.000 0.943 297 R CB -0.013 30.317 30.300 0.050 0.000 0.850 297 R HN 0.297 nan 8.270 nan 0.000 0.433 298 E N -0.629 119.601 120.200 0.051 0.000 2.077 298 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 298 E C 1.982 178.638 176.600 0.094 0.000 0.989 298 E CA 1.590 58.028 56.400 0.062 0.000 0.800 298 E CB -0.229 29.501 29.700 0.051 0.000 0.746 298 E HN 0.164 nan 8.360 nan 0.000 0.452 299 V N 0.823 120.794 119.914 0.094 0.000 2.427 299 V HA -0.222 3.895 4.120 -0.005 0.000 0.248 299 V C 2.158 178.341 176.094 0.148 0.000 1.051 299 V CA 1.629 64.020 62.300 0.152 0.000 1.048 299 V CB -0.777 31.110 31.823 0.106 0.000 0.666 299 V HN 0.339 nan 8.190 nan 0.000 0.456 300 A N 0.144 123.016 122.820 0.086 0.000 1.902 300 A HA -0.142 4.174 4.320 -0.005 0.000 0.217 300 A C 2.145 179.807 177.584 0.130 0.000 1.181 300 A CA 1.571 53.664 52.037 0.093 0.000 0.623 300 A CB -0.420 18.623 19.000 0.072 0.000 0.818 300 A HN 0.396 nan 8.150 nan 0.000 0.443 301 I N 0.120 120.756 120.570 0.110 0.000 2.315 301 I HA -0.151 4.016 4.170 -0.005 0.000 0.248 301 I C 2.320 178.480 176.117 0.072 0.000 1.117 301 I CA 1.164 62.516 61.300 0.086 0.000 1.404 301 I CB -1.278 36.755 38.000 0.055 0.000 1.071 301 I HN 0.394 nan 8.210 nan 0.000 0.419 302 E N 0.224 120.504 120.200 0.133 0.000 2.077 302 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 302 E C 2.122 178.763 176.600 0.068 0.000 0.989 302 E CA 1.091 57.622 56.400 0.217 0.000 0.800 302 E CB -0.405 29.554 29.700 0.431 0.000 0.746 302 E HN 0.411 nan 8.360 nan 0.000 0.452 303 F N 1.726 121.438 119.950 -0.396 0.000 2.102 303 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 303 F C 2.221 177.772 175.800 -0.415 0.000 1.105 303 F CA 0.957 58.380 58.000 -0.962 0.000 1.239 303 F CB -0.404 38.122 39.000 -0.790 0.000 0.991 303 F HN 0.001 nan 8.300 nan 0.000 0.474 304 L N 1.212 122.261 121.223 -0.291 0.000 2.012 304 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 304 L C 2.475 179.168 176.870 -0.295 0.000 1.073 304 L CA 1.861 56.511 54.840 -0.317 0.000 0.748 304 L CB -0.867 41.155 42.059 -0.062 0.000 0.891 304 L HN 0.092 nan 8.230 nan 0.000 0.431 305 R N -1.908 118.497 120.500 -0.158 0.000 2.120 305 R HA -0.211 4.126 4.340 -0.005 0.000 0.234 305 R C 2.244 178.450 176.300 -0.157 0.000 1.123 305 R CA 1.668 57.697 56.100 -0.119 0.000 0.975 305 R CB -0.683 29.597 30.300 -0.033 0.000 0.866 305 R HN 0.451 nan 8.270 nan 0.000 0.446 306 Y N 1.395 121.518 120.300 -0.295 0.000 2.200 306 Y HA -0.210 4.337 4.550 -0.005 0.000 0.290 306 Y C 2.152 177.857 175.900 -0.326 0.000 1.137 306 Y CA 1.235 59.154 58.100 -0.302 0.000 1.163 306 Y CB -0.213 38.112 38.460 -0.225 0.000 0.988 306 Y HN -0.025 nan 8.280 nan 0.000 0.518 307 L N 0.157 121.131 121.223 -0.415 0.000 2.042 307 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 307 L C 1.804 178.546 176.870 -0.214 0.000 1.076 307 L CA 1.884 56.473 54.840 -0.418 0.000 0.749 307 L CB -0.755 40.868 42.059 -0.727 0.000 0.893 307 L HN 0.317 nan 8.230 nan 0.000 0.432 308 L N -0.574 120.506 121.223 -0.239 0.000 2.395 308 L HA 0.041 4.377 4.340 -0.005 0.000 0.218 308 L C 1.621 178.484 176.870 -0.012 0.000 1.130 308 L CA 0.359 55.140 54.840 -0.098 0.000 0.826 308 L CB -0.804 41.162 42.059 -0.154 0.000 0.941 308 L HN 0.415 nan 8.230 nan 0.000 0.451 309 S N -0.652 114.952 115.700 -0.161 0.000 2.617 309 S HA -0.061 4.405 4.470 -0.005 0.000 0.255 309 S C 1.101 175.583 174.600 -0.197 0.000 1.318 309 S CA -0.328 57.752 58.200 -0.200 0.000 0.978 309 S CB 1.006 63.994 63.200 -0.354 0.000 0.961 309 S HN 0.151 nan 8.310 nan 0.000 0.582 310 E N 0.850 120.936 120.200 -0.191 0.000 2.209 310 E HA -0.141 4.206 4.350 -0.005 0.000 0.196 310 E C 1.688 178.144 176.600 -0.240 0.000 0.993 310 E CA 1.480 57.770 56.400 -0.184 0.000 0.819 310 E CB -0.334 29.288 29.700 -0.131 0.000 0.745 310 E HN 0.623 nan 8.360 nan 0.000 0.477 311 N N -0.449 118.052 118.700 -0.332 0.000 2.106 311 N HA -0.106 4.631 4.740 -0.005 0.000 0.188 311 N C 1.840 177.183 175.510 -0.279 0.000 1.029 311 N CA 1.375 54.216 53.050 -0.348 0.000 0.848 311 N CB -0.673 37.414 38.487 -0.666 0.000 1.007 311 N HN 0.313 nan 8.380 nan 0.000 0.423 312 G N 1.641 110.248 108.800 -0.323 0.000 2.421 312 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.216 312 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.216 312 G C 1.560 176.312 174.900 -0.247 0.000 1.171 312 G CA 0.793 45.835 45.100 -0.097 0.000 0.775 312 G HN 0.315 nan 8.290 nan 0.000 0.543 313 K N 0.524 120.552 120.400 -0.620 0.000 2.032 313 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 313 K C 2.522 178.821 176.600 -0.502 0.000 1.048 313 K CA 1.427 57.055 56.287 -1.098 0.000 0.927 313 K CB -0.230 31.827 32.500 -0.739 0.000 0.712 313 K HN 0.287 nan 8.250 nan 0.000 0.441 314 R N 0.765 121.092 120.500 -0.289 0.000 2.091 314 R HA -0.134 4.203 4.340 -0.005 0.000 0.238 314 R C 2.241 178.467 176.300 -0.123 0.000 1.136 314 R CA 1.802 57.799 56.100 -0.173 0.000 0.959 314 R CB -0.314 29.910 30.300 -0.126 0.000 0.856 314 R HN 0.267 nan 8.270 nan 0.000 0.437 315 I N 0.045 120.570 120.570 -0.075 0.000 2.252 315 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 315 I C 1.863 177.947 176.117 -0.056 0.000 1.102 315 I CA 1.127 62.405 61.300 -0.036 0.000 1.385 315 I CB -0.258 37.762 38.000 0.034 0.000 1.064 315 I HN 0.129 nan 8.210 nan 0.000 0.414 316 F N 1.321 121.166 119.950 -0.175 0.000 2.146 316 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 316 F C 2.535 178.235 175.800 -0.166 0.000 1.096 316 F CA 1.425 59.355 58.000 -0.118 0.000 1.275 316 F CB -0.458 38.510 39.000 -0.053 0.000 1.008 316 F HN 0.065 nan 8.300 nan 0.000 0.480 317 E N -0.021 120.150 120.200 -0.049 0.000 2.106 317 E HA -0.248 4.099 4.350 -0.005 0.000 0.192 317 E C 2.127 178.621 176.600 -0.177 0.000 0.984 317 E CA 1.098 57.441 56.400 -0.095 0.000 0.806 317 E CB -0.270 29.363 29.700 -0.112 0.000 0.750 317 E HN 0.337 nan 8.360 nan 0.000 0.458 318 K N 0.993 121.279 120.400 -0.189 0.000 2.147 318 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 318 K C 1.035 177.368 176.600 -0.445 0.000 1.049 318 K CA 1.027 57.166 56.287 -0.246 0.000 0.936 318 K CB 0.118 32.521 32.500 -0.162 0.000 0.722 318 K HN -0.006 nan 8.250 nan 0.000 0.446 319 N N 0.976 119.446 118.700 -0.383 0.000 2.320 319 N HA -0.001 4.736 4.740 -0.005 0.000 0.237 319 N C -0.914 174.408 175.510 -0.313 0.000 1.129 319 N CA 0.121 52.926 53.050 -0.408 0.000 0.854 319 N CB 0.359 38.683 38.487 -0.271 0.000 1.083 319 N HN 0.270 nan 8.380 nan 0.000 0.504 320 H N -0.890 118.152 119.070 -0.046 0.000 2.862 320 H HA -0.187 4.366 4.556 -0.005 0.000 0.290 320 H C -0.032 175.287 175.328 -0.015 0.000 1.211 320 H CA 0.688 56.720 56.048 -0.025 0.000 1.140 320 H CB -1.713 28.032 29.762 -0.028 0.000 1.341 320 H HN 0.497 nan 8.280 nan 0.000 0.392 321 Q N 1.004 120.841 119.800 0.062 0.000 2.323 321 Q HA 0.293 4.630 4.340 -0.005 0.000 0.271 321 Q C -1.055 175.033 176.000 0.145 0.000 1.048 321 Q CA -0.761 55.098 55.803 0.093 0.000 0.792 321 Q CB 1.776 30.580 28.738 0.110 0.000 1.280 321 Q HN 0.129 nan 8.270 nan 0.000 0.441 322 D N 3.058 123.516 120.400 0.097 0.000 2.264 322 D HA 0.236 4.872 4.640 -0.005 0.000 0.249 322 D C -0.356 176.049 176.300 0.175 0.000 1.070 322 D CA 0.089 54.153 54.000 0.107 0.000 0.912 322 D CB 0.844 41.688 40.800 0.074 0.000 1.193 322 D HN 0.442 nan 8.370 nan 0.000 0.427 323 F N 0.730 120.626 119.950 -0.090 0.000 2.403 323 F HA 0.082 4.605 4.527 -0.007 0.000 0.320 323 F C 1.062 176.790 175.800 -0.120 0.000 1.176 323 F CA -1.046 56.862 58.000 -0.153 0.000 1.206 323 F CB 0.837 39.762 39.000 -0.126 0.000 1.235 323 F HN 0.137 nan 8.300 nan 0.000 0.565 324 L N 0.000 121.191 121.223 -0.054 0.000 2.949 324 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 324 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 324 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502