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 1evj_1_A DATA FIRST_RESID 30 DATA SEQUENCE RRFGYAIVGL GKYALNQILP GFAGCQHSRI EALVDGNAEK AKIVAAEYGV DATA SEQUENCE DPRKIYDYSN FDKIAKDPKI DAVYIILPNS LHAEFAIRAF KAGKHVMCEK DATA SEQUENCE PMATSVADCQ RMIDAAKAAN KKLMIGYRCH YDPMNRAAVK LIRENQLGKL DATA SEQUENCE GMVTTDNSDV MDQNDPAQQW RLRRELAGGG SLMDIGIYGL NGTRYLLGEE DATA SEQUENCE PIEVRAYTYS DPNDERFVEV EDRIIWQMRF RSGALSHGAS SYSTTTTSRF DATA SEQUENCE SVQGDKAVLL MDPATGYYQN LISVQTPXXX XXXXXXXXXM PANNQFSAQL DATA SEQUENCE DHLAEAVINN KPVRSPGEEG MQDVRLIQAI YEAARTGRPV NTDWGYVRQG DATA SEQUENCE GY 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.389 176.300 0.148 0.000 0.893 30 R CA 0.000 56.189 56.100 0.149 0.000 0.921 30 R CB 0.000 30.399 30.300 0.165 0.000 0.687 31 R N 0.679 121.296 120.500 0.196 0.000 2.531 31 R HA 0.555 4.895 4.340 0.001 0.000 0.316 31 R C -0.325 176.079 176.300 0.173 0.000 0.955 31 R CA 0.772 56.962 56.100 0.150 0.000 1.120 31 R CB 0.207 30.587 30.300 0.132 0.000 1.361 31 R HN 1.151 nan 8.270 nan 0.000 0.534 32 F N 1.018 120.999 119.950 0.051 0.000 2.375 32 F HA 0.680 5.208 4.527 0.001 0.000 0.361 32 F C 0.685 176.469 175.800 -0.026 0.000 1.117 32 F CA -1.571 56.415 58.000 -0.022 0.000 1.037 32 F CB 1.722 40.696 39.000 -0.043 0.000 1.192 32 F HN 0.141 nan 8.300 nan 0.000 0.452 33 G N 5.148 113.706 108.800 -0.404 0.000 2.353 33 G HA2 0.310 4.271 3.960 0.001 0.000 0.284 33 G HA3 0.310 4.271 3.960 0.001 0.000 0.284 33 G C -1.861 172.829 174.900 -0.350 0.000 1.172 33 G CA -0.165 44.781 45.100 -0.257 0.000 0.854 33 G HN 0.570 nan 8.290 nan 0.000 0.485 34 Y N 0.629 120.900 120.300 -0.048 0.000 2.409 34 Y HA 0.549 5.099 4.550 0.001 0.000 0.339 34 Y C 0.456 176.339 175.900 -0.027 0.000 1.033 34 Y CA -0.590 57.542 58.100 0.054 0.000 1.094 34 Y CB 2.516 41.163 38.460 0.313 0.000 1.210 34 Y HN 0.695 nan 8.280 nan 0.000 0.456 35 A N 4.642 127.586 122.820 0.206 0.000 2.316 35 A HA 0.579 4.900 4.320 0.001 0.000 0.324 35 A C -1.162 176.515 177.584 0.156 0.000 1.375 35 A CA -0.564 51.521 52.037 0.079 0.000 0.882 35 A CB -0.434 18.557 19.000 -0.014 0.000 1.152 35 A HN 0.582 nan 8.150 nan 0.000 0.512 36 I N 2.859 123.476 120.570 0.077 0.000 2.363 36 I HA 0.138 4.309 4.170 0.001 0.000 0.292 36 I C 0.009 176.130 176.117 0.007 0.000 1.075 36 I CA 0.232 61.551 61.300 0.032 0.000 1.333 36 I CB 1.286 39.233 38.000 -0.088 0.000 1.415 36 I HN 0.327 nan 8.210 nan 0.000 0.502 37 V N 6.352 126.279 119.914 0.022 0.000 2.318 37 V HA 0.735 4.856 4.120 0.001 0.000 0.271 37 V C 0.567 176.613 176.094 -0.081 0.000 1.030 37 V CA -0.420 61.862 62.300 -0.031 0.000 0.844 37 V CB 0.468 32.230 31.823 -0.102 0.000 1.015 37 V HN 0.992 nan 8.190 nan 0.000 0.460 38 G N 5.020 113.792 108.800 -0.048 0.000 2.607 38 G HA2 -0.122 3.839 3.960 0.001 0.000 0.613 38 G HA3 -0.122 3.839 3.960 0.001 0.000 0.613 38 G C -0.632 174.233 174.900 -0.057 0.000 1.099 38 G CA -0.951 44.120 45.100 -0.049 0.000 1.280 38 G HN 0.631 nan 8.290 nan 0.000 0.573 39 L N 2.418 123.617 121.223 -0.040 0.000 2.480 39 L HA 0.455 4.795 4.340 0.001 0.000 0.243 39 L C 1.479 178.337 176.870 -0.020 0.000 1.315 39 L CA 0.326 55.132 54.840 -0.056 0.000 1.231 39 L CB -0.298 41.730 42.059 -0.051 0.000 1.444 39 L HN 0.579 nan 8.230 nan 0.000 0.409 40 G N 0.045 108.841 108.800 -0.007 0.000 2.736 40 G HA2 0.171 4.131 3.960 0.001 0.000 0.229 40 G HA3 0.171 4.131 3.960 0.001 0.000 0.229 40 G C 0.660 175.590 174.900 0.051 0.000 1.380 40 G CA -0.412 44.716 45.100 0.046 0.000 1.040 40 G HN 0.322 nan 8.290 nan 0.000 0.568 41 K N -1.627 118.839 120.400 0.109 0.000 2.026 41 K HA -0.147 4.173 4.320 0.001 0.000 0.208 41 K C 2.116 178.782 176.600 0.110 0.000 1.048 41 K CA 1.371 57.725 56.287 0.113 0.000 0.929 41 K CB -0.370 32.224 32.500 0.157 0.000 0.713 41 K HN 0.416 nan 8.250 nan 0.000 0.439 42 Y N 0.795 121.099 120.300 0.007 0.000 2.242 42 Y HA -0.097 4.453 4.550 0.001 0.000 0.291 42 Y C 1.903 177.701 175.900 -0.170 0.000 1.137 42 Y CA 1.022 59.084 58.100 -0.064 0.000 1.181 42 Y CB -0.479 37.996 38.460 0.026 0.000 0.989 42 Y HN 0.157 nan 8.280 nan 0.000 0.527 43 A N 0.110 122.801 122.820 -0.214 0.000 1.855 43 A HA -0.114 4.206 4.320 0.001 0.000 0.215 43 A C 2.318 179.704 177.584 -0.330 0.000 1.191 43 A CA 1.759 53.578 52.037 -0.363 0.000 0.613 43 A CB -1.069 17.784 19.000 -0.244 0.000 0.829 43 A HN 0.471 nan 8.150 nan 0.000 0.442 44 L N -0.674 120.436 121.223 -0.189 0.000 2.056 44 L HA -0.168 4.173 4.340 0.001 0.000 0.207 44 L C 2.258 179.058 176.870 -0.118 0.000 1.078 44 L CA 1.657 56.423 54.840 -0.124 0.000 0.749 44 L CB -0.666 41.373 42.059 -0.034 0.000 0.901 44 L HN 0.504 nan 8.230 nan 0.000 0.433 45 N N -1.427 117.186 118.700 -0.146 0.000 2.290 45 N HA -0.106 4.634 4.740 0.001 0.000 0.179 45 N C 1.676 176.984 175.510 -0.337 0.000 1.016 45 N CA 0.571 53.530 53.050 -0.151 0.000 0.871 45 N CB 0.284 38.734 38.487 -0.061 0.000 0.987 45 N HN 0.340 nan 8.380 nan 0.000 0.431 46 Q N 0.090 119.533 119.800 -0.594 0.000 2.581 46 Q HA 0.167 4.507 4.340 0.001 0.000 0.222 46 Q C 2.067 177.453 176.000 -1.023 0.000 0.904 46 Q CA 0.222 55.409 55.803 -1.026 0.000 0.923 46 Q CB -0.034 27.869 28.738 -1.391 0.000 1.117 46 Q HN 0.205 nan 8.270 nan 0.000 0.618 47 I N 1.711 121.709 120.570 -0.953 0.000 2.142 47 I HA -0.185 3.986 4.170 0.001 0.000 0.240 47 I C 2.598 178.450 176.117 -0.443 0.000 1.078 47 I CA 1.155 62.011 61.300 -0.739 0.000 1.343 47 I CB -1.315 36.181 38.000 -0.841 0.000 1.046 47 I HN 0.093 nan 8.210 nan 0.000 0.405 48 L N 0.517 121.522 121.223 -0.363 0.000 1.989 48 L HA -0.177 4.163 4.340 0.001 0.000 0.211 48 L C -0.124 176.735 176.870 -0.018 0.000 1.071 48 L CA 1.844 56.513 54.840 -0.285 0.000 0.749 48 L CB -2.058 39.484 42.059 -0.862 0.000 0.890 48 L HN 0.174 nan 8.230 nan 0.000 0.431 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.524 178.830 177.300 0.009 0.000 1.148 49 P CA 1.534 64.695 63.100 0.102 0.000 0.803 49 P CB -0.188 31.512 31.700 -0.001 0.000 0.782 50 G N -1.146 107.555 108.800 -0.164 0.000 2.450 50 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 50 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 50 G C 1.165 176.001 174.900 -0.106 0.000 1.130 50 G CA 0.304 45.302 45.100 -0.170 0.000 0.760 50 G HN 0.167 nan 8.290 nan 0.000 0.557 51 F N 1.831 121.755 119.950 -0.043 0.000 2.202 51 F HA -0.022 4.505 4.527 0.001 0.000 0.301 51 F C 2.966 178.792 175.800 0.044 0.000 1.082 51 F CA 0.749 58.752 58.000 0.005 0.000 1.313 51 F CB -0.290 38.707 39.000 -0.004 0.000 1.024 51 F HN 0.243 nan 8.300 nan 0.000 0.495 52 A N 0.021 122.970 122.820 0.214 0.000 1.997 52 A HA -0.185 4.135 4.320 0.001 0.000 0.221 52 A C 2.488 180.135 177.584 0.105 0.000 1.172 52 A CA 1.973 54.097 52.037 0.145 0.000 0.645 52 A CB -1.462 17.602 19.000 0.107 0.000 0.813 52 A HN 0.413 nan 8.150 nan 0.000 0.454 53 G N -2.013 106.839 108.800 0.087 0.000 2.939 53 G HA2 0.215 4.175 3.960 0.001 0.000 0.210 53 G HA3 0.215 4.175 3.960 0.001 0.000 0.210 53 G C 0.587 175.521 174.900 0.056 0.000 1.160 53 G CA 0.430 45.569 45.100 0.066 0.000 0.770 53 G HN 0.480 nan 8.290 nan 0.000 0.543 54 C N -0.688 118.658 119.300 0.076 0.000 2.745 54 C HA 0.534 4.995 4.460 0.001 0.000 0.387 54 C C 1.409 176.416 174.990 0.027 0.000 1.312 54 C CA 1.085 60.149 59.018 0.076 0.000 2.204 54 C CB 0.937 28.780 27.740 0.170 0.000 2.686 54 C HN 0.615 nan 8.230 nan 0.000 0.705 55 Q N -0.406 119.351 119.800 -0.072 0.000 2.057 55 Q HA 0.230 4.571 4.340 0.001 0.000 0.216 55 Q C 0.611 176.265 176.000 -0.578 0.000 0.788 55 Q CA 0.137 55.772 55.803 -0.281 0.000 1.053 55 Q CB -0.147 28.376 28.738 -0.358 0.000 1.210 55 Q HN 0.981 nan 8.270 nan 0.000 0.455 56 H N -2.371 116.775 119.070 0.128 0.000 2.721 56 H HA 0.186 4.742 4.556 0.001 0.000 0.184 56 H C 0.080 175.554 175.328 0.243 0.000 0.894 56 H CA 0.646 56.776 56.048 0.136 0.000 0.856 56 H CB 0.391 30.190 29.762 0.061 0.000 0.988 56 H HN 0.345 nan 8.280 nan 0.000 0.520 57 S N 2.615 118.579 115.700 0.440 0.000 2.617 57 S HA 0.586 5.056 4.470 0.001 0.000 0.269 57 S C 0.504 175.431 174.600 0.545 0.000 1.292 57 S CA -0.622 57.963 58.200 0.642 0.000 1.010 57 S CB 1.528 65.239 63.200 0.853 0.000 0.944 57 S HN 0.412 nan 8.310 nan 0.000 0.536 58 R N -0.121 120.669 120.500 0.482 0.000 2.663 58 R HA 0.470 4.810 4.340 0.001 0.000 0.267 58 R C -1.793 174.357 176.300 -0.250 0.000 1.038 58 R CA -0.833 55.321 56.100 0.089 0.000 0.886 58 R CB 0.537 30.884 30.300 0.079 0.000 1.249 58 R HN 0.502 nan 8.270 nan 0.000 0.463 59 I N 2.504 122.708 120.570 -0.609 0.000 2.329 59 I HA 0.057 4.227 4.170 0.001 0.000 0.295 59 I C 0.788 176.765 176.117 -0.233 0.000 1.109 59 I CA 0.008 60.942 61.300 -0.610 0.000 1.297 59 I CB 1.132 38.749 38.000 -0.639 0.000 1.433 59 I HN 0.821 nan 8.210 nan 0.000 0.509 60 E N 5.329 125.450 120.200 -0.132 0.000 2.127 60 E HA 0.236 4.586 4.350 0.001 0.000 0.191 60 E C 0.244 176.815 176.600 -0.049 0.000 0.964 60 E CA 0.506 56.862 56.400 -0.074 0.000 0.832 60 E CB 0.510 30.168 29.700 -0.069 0.000 0.790 60 E HN 0.714 nan 8.360 nan 0.000 0.465 61 A N -0.253 122.533 122.820 -0.058 0.000 2.556 61 A HA 0.677 4.997 4.320 0.001 0.000 0.294 61 A C -1.452 176.107 177.584 -0.042 0.000 1.091 61 A CA -0.768 51.251 52.037 -0.031 0.000 0.704 61 A CB 1.042 19.989 19.000 -0.089 0.000 1.300 61 A HN 0.122 nan 8.150 nan 0.000 0.406 62 L N 0.348 121.573 121.223 0.004 0.000 2.323 62 L HA 0.841 5.181 4.340 0.001 0.000 0.265 62 L C -1.055 175.839 176.870 0.039 0.000 1.012 62 L CA -1.148 53.689 54.840 -0.004 0.000 0.820 62 L CB 2.129 44.183 42.059 -0.008 0.000 1.334 62 L HN 0.464 nan 8.230 nan 0.000 0.427 63 V N 0.439 120.362 119.914 0.016 0.000 2.733 63 V HA 0.627 4.747 4.120 0.001 0.000 0.306 63 V C -1.470 174.582 176.094 -0.070 0.000 1.084 63 V CA -0.462 61.855 62.300 0.028 0.000 0.905 63 V CB 2.188 34.070 31.823 0.098 0.000 1.010 63 V HN 0.856 nan 8.190 nan 0.000 0.424 64 D N 2.000 122.263 120.400 -0.228 0.000 2.751 64 D HA 0.404 5.044 4.640 0.001 0.000 0.236 64 D C 0.501 176.491 176.300 -0.517 0.000 1.196 64 D CA 0.108 53.915 54.000 -0.321 0.000 0.741 64 D CB 1.575 42.311 40.800 -0.107 0.000 1.474 64 D HN 0.744 nan 8.370 nan 0.000 0.452 65 G N 1.982 110.467 108.800 -0.525 0.000 3.340 65 G HA2 0.143 4.103 3.960 0.001 0.000 0.240 65 G HA3 0.143 4.103 3.960 0.001 0.000 0.240 65 G C 0.040 174.879 174.900 -0.101 0.000 1.327 65 G CA -0.067 44.855 45.100 -0.297 0.000 1.170 65 G HN 0.361 nan 8.290 nan 0.000 0.520 66 N N -0.564 118.072 118.700 -0.107 0.000 2.812 66 N HA 0.252 4.993 4.740 0.001 0.000 0.262 66 N C 0.751 176.234 175.510 -0.045 0.000 1.241 66 N CA 0.103 53.124 53.050 -0.048 0.000 0.854 66 N CB 1.216 39.693 38.487 -0.017 0.000 1.506 66 N HN -0.058 nan 8.380 nan 0.000 0.576 67 A N 2.850 125.648 122.820 -0.038 0.000 1.929 67 A HA -0.020 4.301 4.320 0.001 0.000 0.216 67 A C 1.944 179.520 177.584 -0.015 0.000 1.176 67 A CA 2.287 54.308 52.037 -0.027 0.000 0.628 67 A CB -0.730 18.254 19.000 -0.026 0.000 0.816 67 A HN 0.766 nan 8.150 nan 0.000 0.444 68 E N -0.346 119.848 120.200 -0.011 0.000 2.049 68 E HA -0.272 4.079 4.350 0.001 0.000 0.198 68 E C 2.286 178.886 176.600 -0.000 0.000 1.007 68 E CA 3.203 59.600 56.400 -0.004 0.000 0.809 68 E CB -1.413 28.286 29.700 -0.002 0.000 0.749 68 E HN 0.865 nan 8.360 nan 0.000 0.450 69 K N 0.318 120.718 120.400 -0.000 0.000 2.009 69 K HA 0.246 4.566 4.320 0.001 0.000 0.210 69 K C 2.793 179.397 176.600 0.006 0.000 1.049 69 K CA 2.322 58.612 56.287 0.005 0.000 0.929 69 K CB -1.361 31.141 32.500 0.004 0.000 0.714 69 K HN 0.985 nan 8.250 nan 0.000 0.440 70 A N 1.049 123.867 122.820 -0.003 0.000 1.892 70 A HA -0.080 4.241 4.320 0.001 0.000 0.218 70 A C 2.676 180.267 177.584 0.012 0.000 1.188 70 A CA 3.571 55.608 52.037 -0.001 0.000 0.631 70 A CB -1.132 17.863 19.000 -0.009 0.000 0.822 70 A HN 0.801 nan 8.150 nan 0.000 0.447 71 K N 0.196 120.600 120.400 0.007 0.000 1.987 71 K HA -0.143 4.177 4.320 0.001 0.000 0.216 71 K C 1.871 178.481 176.600 0.018 0.000 1.051 71 K CA 1.834 58.127 56.287 0.010 0.000 0.942 71 K CB -1.452 31.049 32.500 0.002 0.000 0.722 71 K HN 0.586 nan 8.250 nan 0.000 0.444 72 I N 0.946 121.526 120.570 0.017 0.000 2.185 72 I HA -0.302 3.868 4.170 0.001 0.000 0.246 72 I C 2.467 178.611 176.117 0.045 0.000 1.088 72 I CA 1.636 62.949 61.300 0.021 0.000 1.347 72 I CB -0.668 37.343 38.000 0.019 0.000 1.041 72 I HN 0.186 nan 8.210 nan 0.000 0.415 73 V N 1.140 121.091 119.914 0.062 0.000 2.270 73 V HA -0.282 3.838 4.120 0.001 0.000 0.245 73 V C 2.835 179.019 176.094 0.150 0.000 1.043 73 V CA 2.024 64.398 62.300 0.123 0.000 1.014 73 V CB -1.092 30.770 31.823 0.065 0.000 0.645 73 V HN 0.512 nan 8.190 nan 0.000 0.447 74 A N 0.114 122.980 122.820 0.076 0.000 1.892 74 A HA -0.234 4.086 4.320 0.001 0.000 0.218 74 A C 2.424 180.047 177.584 0.065 0.000 1.188 74 A CA 2.637 54.712 52.037 0.064 0.000 0.631 74 A CB -0.962 18.058 19.000 0.034 0.000 0.822 74 A HN 0.609 nan 8.150 nan 0.000 0.447 75 A N -0.569 122.275 122.820 0.042 0.000 1.841 75 A HA -0.231 4.089 4.320 0.001 0.000 0.216 75 A C 1.997 179.582 177.584 0.003 0.000 1.199 75 A CA 2.028 54.075 52.037 0.016 0.000 0.621 75 A CB -0.888 18.114 19.000 0.003 0.000 0.835 75 A HN 0.663 nan 8.150 nan 0.000 0.445 76 E N -1.460 118.739 120.200 -0.002 0.000 2.136 76 E HA -0.272 4.079 4.350 0.001 0.000 0.208 76 E C 1.231 177.688 176.600 -0.239 0.000 1.035 76 E CA 2.125 58.459 56.400 -0.111 0.000 0.838 76 E CB -0.276 29.382 29.700 -0.070 0.000 0.748 76 E HN 0.756 nan 8.360 nan 0.000 0.459 77 Y N -0.976 119.302 120.300 -0.037 0.000 2.493 77 Y HA 0.303 4.853 4.550 0.001 0.000 0.275 77 Y C 0.914 176.785 175.900 -0.048 0.000 1.183 77 Y CA 0.328 58.401 58.100 -0.046 0.000 1.258 77 Y CB 1.113 39.532 38.460 -0.067 0.000 1.108 77 Y HN 0.199 nan 8.280 nan 0.000 0.521 78 G N 1.048 109.880 108.800 0.053 0.000 2.324 78 G HA2 -0.197 3.763 3.960 0.001 0.000 0.292 78 G HA3 -0.197 3.763 3.960 0.001 0.000 0.292 78 G C -0.721 174.195 174.900 0.026 0.000 1.079 78 G CA 0.160 45.276 45.100 0.025 0.000 1.026 78 G HN 0.137 nan 8.290 nan 0.000 0.506 79 V N 1.658 121.590 119.914 0.030 0.000 2.487 79 V HA 0.424 4.544 4.120 0.001 0.000 0.298 79 V C 0.246 176.349 176.094 0.016 0.000 1.028 79 V CA -0.824 61.484 62.300 0.014 0.000 0.860 79 V CB 1.940 33.768 31.823 0.007 0.000 0.991 79 V HN 0.610 nan 8.190 nan 0.000 0.427 80 D N 6.668 127.075 120.400 0.012 0.000 2.472 80 D HA 0.005 4.645 4.640 0.001 0.000 0.248 80 D C -1.541 174.767 176.300 0.014 0.000 1.174 80 D CA -1.315 52.690 54.000 0.009 0.000 0.883 80 D CB 1.275 42.079 40.800 0.006 0.000 1.149 80 D HN 0.344 nan 8.370 nan 0.000 0.488 81 P HA -0.200 nan 4.420 nan 0.000 0.231 81 P C 1.163 178.459 177.300 -0.006 0.000 1.154 81 P CA 1.100 64.203 63.100 0.005 0.000 0.762 81 P CB -0.200 31.498 31.700 -0.002 0.000 0.790 82 R N 1.052 121.548 120.500 -0.008 0.000 2.276 82 R HA 0.011 4.352 4.340 0.001 0.000 0.203 82 R C 1.807 178.088 176.300 -0.032 0.000 1.017 82 R CA 0.977 57.058 56.100 -0.032 0.000 1.010 82 R CB -1.077 29.208 30.300 -0.025 0.000 0.900 82 R HN 0.356 nan 8.270 nan 0.000 0.469 83 K N 0.193 120.622 120.400 0.049 0.000 2.593 83 K HA 0.367 4.687 4.320 0.001 0.000 0.208 83 K C -0.683 176.125 176.600 0.347 0.000 1.051 83 K CA -0.180 56.239 56.287 0.221 0.000 1.111 83 K CB 0.496 33.124 32.500 0.214 0.000 0.849 83 K HN 0.287 nan 8.250 nan 0.000 0.479 84 I N 2.141 122.803 120.570 0.154 0.000 2.281 84 I HA 0.178 4.348 4.170 0.001 0.000 0.293 84 I C -0.088 176.139 176.117 0.184 0.000 1.085 84 I CA -0.487 60.918 61.300 0.175 0.000 1.257 84 I CB 0.053 38.083 38.000 0.050 0.000 1.430 84 I HN 0.083 nan 8.210 nan 0.000 0.489 85 Y N 4.557 124.857 120.300 -0.001 0.000 2.612 85 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 85 Y C 0.144 176.023 175.900 -0.036 0.000 1.227 85 Y CA -0.975 57.135 58.100 0.016 0.000 1.356 85 Y CB 0.976 39.490 38.460 0.090 0.000 1.534 85 Y HN 0.556 nan 8.280 nan 0.000 0.576 86 D N -3.001 117.501 120.400 0.170 0.000 2.752 86 D HA 0.161 4.802 4.640 0.001 0.000 0.313 86 D C -0.846 175.488 176.300 0.056 0.000 1.225 86 D CA -0.694 53.243 54.000 -0.104 0.000 0.976 86 D CB 0.079 40.801 40.800 -0.130 0.000 1.443 86 D HN 0.336 nan 8.370 nan 0.000 0.515 87 Y N -0.363 120.061 120.300 0.208 0.000 2.632 87 Y HA 0.154 4.705 4.550 0.001 0.000 0.301 87 Y C 1.910 177.954 175.900 0.241 0.000 1.172 87 Y CA 0.309 58.584 58.100 0.292 0.000 1.328 87 Y CB -0.524 38.096 38.460 0.267 0.000 1.016 87 Y HN 0.239 nan 8.280 nan 0.000 0.529 88 S N -0.072 115.790 115.700 0.269 0.000 2.438 88 S HA -0.073 4.398 4.470 0.001 0.000 0.220 88 S C 1.406 176.117 174.600 0.184 0.000 1.045 88 S CA 0.630 58.942 58.200 0.186 0.000 0.940 88 S CB -0.419 62.849 63.200 0.114 0.000 0.863 88 S HN 0.725 nan 8.310 nan 0.000 0.539 89 N N 0.853 119.660 118.700 0.179 0.000 2.362 89 N HA 0.085 4.825 4.740 0.001 0.000 0.211 89 N C 1.073 176.763 175.510 0.299 0.000 1.170 89 N CA -0.142 53.006 53.050 0.163 0.000 0.828 89 N CB -0.174 38.352 38.487 0.066 0.000 1.034 89 N HN 0.220 nan 8.380 nan 0.000 0.475 90 F N 2.551 122.627 119.950 0.209 0.000 2.069 90 F HA -0.161 4.367 4.527 0.001 0.000 0.298 90 F C 1.043 176.937 175.800 0.157 0.000 1.113 90 F CA 1.567 59.702 58.000 0.225 0.000 1.214 90 F CB -0.406 38.743 39.000 0.248 0.000 0.978 90 F HN 0.009 nan 8.300 nan 0.000 0.474 91 D N 0.476 120.816 120.400 -0.101 0.000 2.315 91 D HA -0.163 4.478 4.640 0.001 0.000 0.211 91 D C 2.248 178.460 176.300 -0.147 0.000 0.977 91 D CA 1.753 55.620 54.000 -0.222 0.000 0.894 91 D CB -0.427 40.341 40.800 -0.054 0.000 0.910 91 D HN 0.486 nan 8.370 nan 0.000 0.490 92 K N 1.315 121.716 120.400 0.002 0.000 2.211 92 K HA -0.112 4.208 4.320 0.001 0.000 0.204 92 K C 1.942 178.618 176.600 0.127 0.000 1.047 92 K CA 1.346 57.684 56.287 0.086 0.000 0.935 92 K CB -1.416 31.160 32.500 0.127 0.000 0.728 92 K HN 0.624 nan 8.250 nan 0.000 0.452 93 I N -2.384 118.190 120.570 0.007 0.000 2.399 93 I HA -0.125 4.046 4.170 0.001 0.000 0.254 93 I C 2.487 178.533 176.117 -0.118 0.000 1.146 93 I CA 1.420 62.636 61.300 -0.140 0.000 1.412 93 I CB -0.695 37.008 38.000 -0.496 0.000 1.076 93 I HN 0.194 nan 8.210 nan 0.000 0.432 94 A N 1.584 124.326 122.820 -0.129 0.000 2.032 94 A HA -0.185 4.135 4.320 0.001 0.000 0.221 94 A C 2.424 179.976 177.584 -0.054 0.000 1.165 94 A CA 2.444 54.424 52.037 -0.096 0.000 0.645 94 A CB -0.891 18.058 19.000 -0.085 0.000 0.807 94 A HN 0.623 nan 8.150 nan 0.000 0.453 95 K N -0.382 120.003 120.400 -0.025 0.000 2.458 95 K HA 0.106 4.426 4.320 0.001 0.000 0.194 95 K C 0.198 176.795 176.600 -0.005 0.000 1.024 95 K CA 0.706 56.985 56.287 -0.013 0.000 1.108 95 K CB -0.216 32.281 32.500 -0.005 0.000 0.846 95 K HN 0.462 nan 8.250 nan 0.000 0.518 96 D N 0.506 120.901 120.400 -0.008 0.000 2.464 96 D HA 0.176 4.816 4.640 0.001 0.000 0.243 96 D C -2.027 174.246 176.300 -0.044 0.000 1.104 96 D CA -2.167 51.828 54.000 -0.008 0.000 0.883 96 D CB 1.976 42.795 40.800 0.031 0.000 1.050 96 D HN 0.010 nan 8.370 nan 0.000 0.524 97 P HA -0.090 nan 4.420 nan 0.000 0.225 97 P C 1.039 178.295 177.300 -0.073 0.000 1.148 97 P CA 0.464 63.532 63.100 -0.054 0.000 0.779 97 P CB 0.681 32.359 31.700 -0.036 0.000 0.780 98 K N -0.197 120.163 120.400 -0.066 0.000 2.217 98 K HA 0.051 4.371 4.320 0.001 0.000 0.202 98 K C 1.100 177.617 176.600 -0.139 0.000 1.051 98 K CA 0.434 56.673 56.287 -0.081 0.000 0.952 98 K CB -0.185 32.285 32.500 -0.050 0.000 0.736 98 K HN 0.227 nan 8.250 nan 0.000 0.453 99 I N 2.590 123.076 120.570 -0.140 0.000 2.278 99 I HA -0.072 4.098 4.170 0.001 0.000 0.300 99 I C 0.631 176.590 176.117 -0.263 0.000 1.174 99 I CA -0.058 61.127 61.300 -0.191 0.000 1.347 99 I CB 0.306 38.209 38.000 -0.161 0.000 1.473 99 I HN 0.115 nan 8.210 nan 0.000 0.595 100 D N 4.655 124.783 120.400 -0.453 0.000 2.117 100 D HA -0.021 4.619 4.640 0.001 0.000 0.197 100 D C 0.814 176.843 176.300 -0.452 0.000 0.987 100 D CA 1.035 54.669 54.000 -0.610 0.000 0.829 100 D CB 0.518 40.455 40.800 -1.438 0.000 0.961 100 D HN 0.599 nan 8.370 nan 0.000 0.460 101 A N -0.236 122.286 122.820 -0.497 0.000 2.594 101 A HA 0.532 4.852 4.320 0.001 0.000 0.291 101 A C -1.290 176.296 177.584 0.003 0.000 1.105 101 A CA -0.560 51.379 52.037 -0.163 0.000 0.694 101 A CB 2.129 21.102 19.000 -0.045 0.000 1.291 101 A HN -0.045 nan 8.150 nan 0.000 0.410 102 V N 0.228 120.211 119.914 0.116 0.000 2.769 102 V HA 0.775 4.895 4.120 0.001 0.000 0.312 102 V C -1.800 174.479 176.094 0.307 0.000 1.058 102 V CA -0.560 61.865 62.300 0.208 0.000 0.952 102 V CB 1.857 33.792 31.823 0.188 0.000 1.019 102 V HN 1.039 nan 8.190 nan 0.000 0.445 103 Y N 6.102 126.508 120.300 0.176 0.000 2.426 103 Y HA 0.620 5.170 4.550 0.001 0.000 0.325 103 Y C -0.406 175.489 175.900 -0.010 0.000 0.989 103 Y CA -1.643 56.519 58.100 0.103 0.000 1.284 103 Y CB 1.037 39.548 38.460 0.085 0.000 1.104 103 Y HN 0.601 nan 8.280 nan 0.000 0.481 104 I N 6.929 127.627 120.570 0.213 0.000 2.496 104 I HA 0.182 4.353 4.170 0.001 0.000 0.285 104 I C 0.279 176.431 176.117 0.059 0.000 1.080 104 I CA 0.552 61.856 61.300 0.006 0.000 1.404 104 I CB 0.446 38.337 38.000 -0.181 0.000 1.403 104 I HN 0.531 nan 8.210 nan 0.000 0.539 105 I N 7.445 127.991 120.570 -0.039 0.000 2.864 105 I HA 0.240 4.410 4.170 0.001 0.000 0.328 105 I C -0.625 175.449 176.117 -0.071 0.000 1.436 105 I CA 0.067 61.371 61.300 0.006 0.000 0.821 105 I CB -0.060 37.930 38.000 -0.016 0.000 2.121 105 I HN 0.361 nan 8.210 nan 0.000 0.582 106 L N 0.820 121.953 121.223 -0.149 0.000 2.271 106 L HA 0.684 5.024 4.340 0.001 0.000 0.265 106 L C -2.349 174.302 176.870 -0.365 0.000 1.013 106 L CA -2.144 52.522 54.840 -0.290 0.000 0.820 106 L CB 0.839 42.628 42.059 -0.450 0.000 1.352 106 L HN -0.114 nan 8.230 nan 0.000 0.443 107 P HA -0.005 nan 4.420 nan 0.000 0.267 107 P C -0.116 176.690 177.300 -0.824 0.000 1.195 107 P CA 0.058 62.272 63.100 -1.477 0.000 0.773 107 P CB 0.355 31.242 31.700 -1.354 0.000 0.837 108 N N 0.682 118.884 118.700 -0.829 0.000 2.137 108 N HA -0.166 4.575 4.740 0.001 0.000 0.190 108 N C 1.601 176.741 175.510 -0.616 0.000 1.017 108 N CA 1.986 54.471 53.050 -0.943 0.000 0.859 108 N CB -0.971 37.317 38.487 -0.332 0.000 1.002 108 N HN 0.485 nan 8.380 nan 0.000 0.428 109 S N 0.684 116.199 115.700 -0.310 0.000 2.399 109 S HA -0.007 4.463 4.470 0.001 0.000 0.231 109 S C 1.710 176.253 174.600 -0.095 0.000 1.022 109 S CA 0.575 58.684 58.200 -0.151 0.000 0.983 109 S CB -0.262 62.885 63.200 -0.087 0.000 0.803 109 S HN 0.110 nan 8.310 nan 0.000 0.480 110 L N 1.603 122.752 121.223 -0.124 0.000 2.610 110 L HA 0.150 4.490 4.340 0.001 0.000 0.232 110 L C 2.157 179.112 176.870 0.142 0.000 1.149 110 L CA 0.938 55.773 54.840 -0.007 0.000 0.872 110 L CB -2.029 39.909 42.059 -0.201 0.000 0.992 110 L HN 0.511 nan 8.230 nan 0.000 0.447 111 H N 0.317 119.350 119.070 -0.060 0.000 2.267 111 H HA -0.166 4.390 4.556 0.001 0.000 0.297 111 H C 2.180 177.535 175.328 0.046 0.000 1.080 111 H CA 1.244 57.278 56.048 -0.022 0.000 1.278 111 H CB 0.393 30.138 29.762 -0.029 0.000 1.365 111 H HN 0.383 nan 8.280 nan 0.000 0.489 112 A N 1.044 123.977 122.820 0.189 0.000 1.902 112 A HA -0.226 4.094 4.320 0.001 0.000 0.217 112 A C 2.211 179.867 177.584 0.120 0.000 1.181 112 A CA 1.740 53.859 52.037 0.137 0.000 0.623 112 A CB -0.560 18.498 19.000 0.097 0.000 0.818 112 A HN 0.530 nan 8.150 nan 0.000 0.443 113 E N -0.975 119.294 120.200 0.115 0.000 2.021 113 E HA -0.230 4.120 4.350 0.001 0.000 0.200 113 E C 1.567 178.141 176.600 -0.043 0.000 1.015 113 E CA 1.803 58.220 56.400 0.029 0.000 0.824 113 E CB -0.265 29.447 29.700 0.020 0.000 0.762 113 E HN 0.610 nan 8.360 nan 0.000 0.454 114 F N 0.159 120.062 119.950 -0.079 0.000 2.502 114 F HA 0.072 4.599 4.527 0.001 0.000 0.298 114 F C 2.131 177.906 175.800 -0.042 0.000 1.111 114 F CA 0.683 58.606 58.000 -0.128 0.000 1.445 114 F CB -0.387 38.388 39.000 -0.375 0.000 1.081 114 F HN 0.113 nan 8.300 nan 0.000 0.558 115 A N 0.517 123.405 122.820 0.115 0.000 1.873 115 A HA -0.089 4.231 4.320 0.001 0.000 0.215 115 A C 2.256 179.840 177.584 0.000 0.000 1.186 115 A CA 1.385 53.417 52.037 -0.008 0.000 0.616 115 A CB -0.856 18.191 19.000 0.079 0.000 0.823 115 A HN 0.323 nan 8.150 nan 0.000 0.442 116 I N -0.954 119.714 120.570 0.162 0.000 2.163 116 I HA -0.243 3.927 4.170 0.001 0.000 0.240 116 I C 2.747 178.965 176.117 0.168 0.000 1.081 116 I CA 1.361 62.808 61.300 0.246 0.000 1.353 116 I CB -0.435 37.658 38.000 0.154 0.000 1.054 116 I HN 0.261 nan 8.210 nan 0.000 0.407 117 R N 0.874 121.435 120.500 0.101 0.000 2.117 117 R HA -0.180 4.161 4.340 0.001 0.000 0.243 117 R C 2.432 178.813 176.300 0.136 0.000 1.143 117 R CA 1.542 57.708 56.100 0.110 0.000 0.968 117 R CB -0.506 29.861 30.300 0.112 0.000 0.863 117 R HN 0.409 nan 8.270 nan 0.000 0.444 118 A N 0.536 123.460 122.820 0.173 0.000 1.902 118 A HA -0.147 4.174 4.320 0.001 0.000 0.217 118 A C 1.812 179.344 177.584 -0.086 0.000 1.181 118 A CA 1.200 53.261 52.037 0.039 0.000 0.623 118 A CB -0.511 18.479 19.000 -0.016 0.000 0.818 118 A HN 0.191 nan 8.150 nan 0.000 0.443 119 F N 0.280 120.258 119.950 0.047 0.000 2.186 119 F HA -0.037 4.490 4.527 0.001 0.000 0.299 119 F C 2.204 177.986 175.800 -0.030 0.000 1.090 119 F CA 1.378 59.374 58.000 -0.007 0.000 1.307 119 F CB -0.330 38.672 39.000 0.003 0.000 1.019 119 F HN 0.144 nan 8.300 nan 0.000 0.489 120 K N -0.137 120.359 120.400 0.161 0.000 2.211 120 K HA -0.065 4.255 4.320 0.001 0.000 0.204 120 K C 1.751 178.359 176.600 0.013 0.000 1.047 120 K CA 1.112 57.441 56.287 0.070 0.000 0.935 120 K CB -0.342 32.186 32.500 0.047 0.000 0.728 120 K HN 0.187 nan 8.250 nan 0.000 0.452 121 A N 0.763 123.568 122.820 -0.025 0.000 2.327 121 A HA 0.246 4.567 4.320 0.001 0.000 0.228 121 A C 0.870 178.417 177.584 -0.063 0.000 1.275 121 A CA 0.402 52.392 52.037 -0.079 0.000 0.875 121 A CB -0.443 18.449 19.000 -0.179 0.000 0.925 121 A HN 0.339 nan 8.150 nan 0.000 0.493 122 G N 0.312 109.102 108.800 -0.017 0.000 2.350 122 G HA2 -0.254 3.707 3.960 0.001 0.000 0.298 122 G HA3 -0.254 3.707 3.960 0.001 0.000 0.298 122 G C -0.173 174.686 174.900 -0.069 0.000 1.037 122 G CA 0.800 45.884 45.100 -0.027 0.000 1.074 122 G HN 0.633 nan 8.290 nan 0.000 0.511 123 K N -0.359 120.008 120.400 -0.056 0.000 2.468 123 K HA 0.406 4.726 4.320 0.001 0.000 0.252 123 K C -0.190 176.369 176.600 -0.068 0.000 0.932 123 K CA -1.129 55.099 56.287 -0.097 0.000 0.794 123 K CB 1.579 34.016 32.500 -0.106 0.000 1.241 123 K HN 0.390 nan 8.250 nan 0.000 0.428 124 H N 0.078 119.194 119.070 0.076 0.000 2.871 124 H HA 0.101 4.658 4.556 0.001 0.000 0.355 124 H C -0.176 175.159 175.328 0.012 0.000 1.092 124 H CA 0.087 56.231 56.048 0.160 0.000 1.420 124 H CB 0.484 30.372 29.762 0.209 0.000 1.400 124 H HN 0.073 nan 8.280 nan 0.000 0.604 125 V N 3.617 123.584 119.914 0.089 0.000 2.513 125 V HA 0.216 4.336 4.120 0.001 0.000 0.299 125 V C -0.223 175.886 176.094 0.025 0.000 1.035 125 V CA -0.861 61.378 62.300 -0.101 0.000 0.889 125 V CB 1.588 33.085 31.823 -0.544 0.000 0.988 125 V HN 0.648 nan 8.190 nan 0.000 0.440 126 M N 5.701 125.274 119.600 -0.044 0.000 2.043 126 M HA 0.533 5.014 4.480 0.001 0.000 0.322 126 M C -1.052 175.044 176.300 -0.341 0.000 0.962 126 M CA 0.066 55.224 55.300 -0.236 0.000 0.927 126 M CB 0.867 33.211 32.600 -0.428 0.000 1.466 126 M HN 0.742 nan 8.290 nan 0.000 0.412 127 C N 4.868 124.015 119.300 -0.254 0.000 2.351 127 C HA 0.629 5.090 4.460 0.001 0.000 0.326 127 C C 0.210 175.050 174.990 -0.250 0.000 1.272 127 C CA -0.527 58.341 59.018 -0.250 0.000 1.650 127 C CB 0.811 28.445 27.740 -0.176 0.000 2.257 127 C HN 0.867 nan 8.230 nan 0.000 0.505 128 E N 2.529 122.598 120.200 -0.218 0.000 2.409 128 E HA 0.193 4.544 4.350 0.001 0.000 0.257 128 E C -0.143 176.414 176.600 -0.071 0.000 1.150 128 E CA 0.153 56.515 56.400 -0.063 0.000 0.942 128 E CB 0.758 30.524 29.700 0.110 0.000 0.979 128 E HN 0.746 nan 8.360 nan 0.000 0.447 129 K N 1.011 121.354 120.400 -0.095 0.000 2.185 129 K HA 0.439 4.760 4.320 0.001 0.000 0.271 129 K C -2.448 174.212 176.600 0.099 0.000 1.013 129 K CA -1.532 54.680 56.287 -0.125 0.000 0.943 129 K CB -0.272 31.999 32.500 -0.381 0.000 0.998 129 K HN 0.060 nan 8.250 nan 0.000 0.468 130 P HA 0.048 nan 4.420 nan 0.000 0.274 130 P C 0.415 177.789 177.300 0.123 0.000 1.231 130 P CA -0.638 62.485 63.100 0.038 0.000 0.790 130 P CB 0.665 32.386 31.700 0.034 0.000 0.951 131 M N 1.599 121.247 119.600 0.079 0.000 2.088 131 M HA -0.176 4.305 4.480 0.001 0.000 0.256 131 M C 0.322 176.747 176.300 0.208 0.000 1.071 131 M CA 2.367 57.745 55.300 0.131 0.000 1.097 131 M CB -0.209 32.446 32.600 0.091 0.000 1.315 131 M HN 0.487 nan 8.290 nan 0.000 0.406 132 A N -1.934 120.943 122.820 0.096 0.000 2.536 132 A HA 0.439 4.760 4.320 0.001 0.000 0.293 132 A C 0.301 177.881 177.584 -0.006 0.000 1.119 132 A CA -0.052 52.004 52.037 0.033 0.000 0.654 132 A CB 0.125 19.162 19.000 0.061 0.000 1.291 132 A HN 0.367 nan 8.150 nan 0.000 0.439 133 T N -1.907 112.634 114.554 -0.023 0.000 3.188 133 T HA 0.482 4.833 4.350 0.001 0.000 0.250 133 T C 0.436 175.144 174.700 0.013 0.000 1.077 133 T CA 0.694 62.793 62.100 -0.001 0.000 0.967 133 T CB -0.490 68.372 68.868 -0.011 0.000 1.006 133 T HN 1.678 nan 8.240 nan 0.000 0.552 134 S N -0.772 114.936 115.700 0.013 0.000 2.550 134 S HA 0.469 4.939 4.470 0.001 0.000 0.270 134 S C 0.680 175.281 174.600 0.002 0.000 1.145 134 S CA -0.604 57.602 58.200 0.009 0.000 0.852 134 S CB 1.526 64.729 63.200 0.005 0.000 1.119 134 S HN -0.051 nan 8.310 nan 0.000 0.465 135 V N 3.389 123.294 119.914 -0.015 0.000 2.453 135 V HA 0.037 4.157 4.120 0.001 0.000 0.247 135 V C 2.823 178.900 176.094 -0.028 0.000 1.048 135 V CA 2.134 64.411 62.300 -0.037 0.000 1.049 135 V CB -1.447 30.327 31.823 -0.081 0.000 0.672 135 V HN 0.924 nan 8.190 nan 0.000 0.457 136 A N 0.915 123.723 122.820 -0.022 0.000 1.851 136 A HA -0.307 4.013 4.320 0.001 0.000 0.216 136 A C 1.923 179.509 177.584 0.004 0.000 1.195 136 A CA 2.444 54.473 52.037 -0.013 0.000 0.622 136 A CB -0.942 18.052 19.000 -0.010 0.000 0.831 136 A HN 0.540 nan 8.150 nan 0.000 0.444 137 D N -0.813 119.596 120.400 0.014 0.000 2.182 137 D HA -0.142 4.499 4.640 0.001 0.000 0.201 137 D C 1.802 178.130 176.300 0.047 0.000 0.986 137 D CA 1.361 55.381 54.000 0.033 0.000 0.847 137 D CB -0.507 40.315 40.800 0.037 0.000 0.942 137 D HN 0.469 nan 8.370 nan 0.000 0.467 138 C N 0.073 119.396 119.300 0.037 0.000 2.429 138 C HA -0.093 4.367 4.460 0.001 0.000 0.277 138 C C 2.600 177.616 174.990 0.043 0.000 1.262 138 C CA 0.446 59.493 59.018 0.048 0.000 1.733 138 C CB -0.713 27.046 27.740 0.032 0.000 2.010 138 C HN 0.331 nan 8.230 nan 0.000 0.483 139 Q N 1.178 120.990 119.800 0.019 0.000 2.079 139 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 139 Q C 2.335 178.344 176.000 0.016 0.000 0.974 139 Q CA 1.557 57.365 55.803 0.010 0.000 0.840 139 Q CB -0.530 28.202 28.738 -0.010 0.000 0.898 139 Q HN 0.590 nan 8.270 nan 0.000 0.430 140 R N -0.668 119.846 120.500 0.022 0.000 2.083 140 R HA -0.151 4.189 4.340 0.001 0.000 0.237 140 R C 2.243 178.572 176.300 0.048 0.000 1.137 140 R CA 1.974 58.090 56.100 0.028 0.000 0.951 140 R CB -0.228 30.092 30.300 0.034 0.000 0.851 140 R HN 0.364 nan 8.270 nan 0.000 0.434 141 M N 0.052 119.703 119.600 0.084 0.000 2.108 141 M HA -0.200 4.280 4.480 0.001 0.000 0.261 141 M C 2.248 178.600 176.300 0.087 0.000 1.066 141 M CA 1.715 57.107 55.300 0.154 0.000 1.107 141 M CB -0.285 32.428 32.600 0.188 0.000 1.356 141 M HN 0.215 nan 8.290 nan 0.000 0.406 142 I N -0.055 120.540 120.570 0.041 0.000 2.226 142 I HA -0.300 3.871 4.170 0.001 0.000 0.245 142 I C 1.918 177.975 176.117 -0.100 0.000 1.100 142 I CA 1.018 62.305 61.300 -0.020 0.000 1.374 142 I CB -0.733 37.275 38.000 0.012 0.000 1.057 142 I HN 0.270 nan 8.210 nan 0.000 0.413 143 D N 1.529 121.891 120.400 -0.063 0.000 2.095 143 D HA -0.211 4.429 4.640 0.001 0.000 0.192 143 D C 2.304 178.517 176.300 -0.145 0.000 0.990 143 D CA 1.889 55.842 54.000 -0.079 0.000 0.836 143 D CB -0.461 40.316 40.800 -0.039 0.000 0.979 143 D HN 0.323 nan 8.370 nan 0.000 0.447 144 A N 1.287 124.035 122.820 -0.120 0.000 1.940 144 A HA -0.254 4.067 4.320 0.001 0.000 0.221 144 A C 2.336 179.610 177.584 -0.517 0.000 1.190 144 A CA 3.265 55.211 52.037 -0.151 0.000 0.647 144 A CB -0.970 18.072 19.000 0.070 0.000 0.821 144 A HN 0.304 nan 8.150 nan 0.000 0.457 145 A N -0.604 121.666 122.820 -0.916 0.000 1.858 145 A HA -0.188 4.132 4.320 0.001 0.000 0.216 145 A C 2.122 179.346 177.584 -0.599 0.000 1.190 145 A CA 1.922 53.104 52.037 -1.424 0.000 0.617 145 A CB -0.517 17.889 19.000 -0.991 0.000 0.827 145 A HN 0.572 nan 8.150 nan 0.000 0.443 146 K N -0.271 119.927 120.400 -0.336 0.000 2.032 146 K HA -0.133 4.188 4.320 0.001 0.000 0.209 146 K C 2.355 178.860 176.600 -0.159 0.000 1.048 146 K CA 1.203 57.379 56.287 -0.184 0.000 0.927 146 K CB -0.444 31.985 32.500 -0.118 0.000 0.712 146 K HN 0.461 nan 8.250 nan 0.000 0.441 147 A N 1.791 124.514 122.820 -0.162 0.000 1.837 147 A HA -0.211 4.109 4.320 0.001 0.000 0.216 147 A C 2.378 179.899 177.584 -0.104 0.000 1.210 147 A CA 2.305 54.277 52.037 -0.108 0.000 0.632 147 A CB -1.232 17.715 19.000 -0.088 0.000 0.843 147 A HN 0.380 nan 8.150 nan 0.000 0.448 148 A N -0.901 121.843 122.820 -0.126 0.000 2.285 148 A HA -0.060 4.260 4.320 0.001 0.000 0.214 148 A C 1.070 178.600 177.584 -0.090 0.000 1.188 148 A CA 1.651 53.643 52.037 -0.075 0.000 0.707 148 A CB -1.067 17.936 19.000 0.005 0.000 0.771 148 A HN 1.270 nan 8.150 nan 0.000 0.488 149 N N -1.502 117.126 118.700 -0.119 0.000 2.725 149 N HA -0.153 4.587 4.740 0.001 0.000 0.251 149 N C -0.835 174.627 175.510 -0.080 0.000 1.031 149 N CA 1.205 54.205 53.050 -0.084 0.000 0.720 149 N CB -0.852 37.607 38.487 -0.047 0.000 0.930 149 N HN 0.447 nan 8.380 nan 0.000 0.543 150 K N 0.620 120.950 120.400 -0.117 0.000 2.385 150 K HA 0.398 4.719 4.320 0.001 0.000 0.248 150 K C -0.005 176.672 176.600 0.128 0.000 0.955 150 K CA -0.710 55.521 56.287 -0.094 0.000 0.816 150 K CB 1.251 33.707 32.500 -0.072 0.000 1.250 150 K HN 0.162 nan 8.250 nan 0.000 0.434 151 K N 0.930 121.610 120.400 0.467 0.000 2.237 151 K HA 0.301 4.622 4.320 0.001 0.000 0.270 151 K C -0.368 176.507 176.600 0.459 0.000 1.015 151 K CA -0.674 55.851 56.287 0.398 0.000 0.949 151 K CB 0.489 33.201 32.500 0.353 0.000 0.976 151 K HN 0.165 nan 8.250 nan 0.000 0.472 152 L N 4.053 125.477 121.223 0.333 0.000 2.342 152 L HA 0.419 4.760 4.340 0.001 0.000 0.276 152 L C -1.185 175.818 176.870 0.221 0.000 0.997 152 L CA -0.172 54.889 54.840 0.369 0.000 0.838 152 L CB 1.303 43.587 42.059 0.375 0.000 1.224 152 L HN 0.675 nan 8.230 nan 0.000 0.416 153 M N 5.457 125.156 119.600 0.164 0.000 2.321 153 M HA 0.535 5.015 4.480 0.001 0.000 0.315 153 M C -1.357 174.962 176.300 0.030 0.000 1.052 153 M CA -0.658 54.713 55.300 0.119 0.000 0.936 153 M CB 1.425 34.090 32.600 0.108 0.000 1.639 153 M HN 0.388 nan 8.290 nan 0.000 0.433 154 I N 3.247 123.847 120.570 0.050 0.000 2.499 154 I HA 0.271 4.441 4.170 0.001 0.000 0.296 154 I C 1.268 177.285 176.117 -0.167 0.000 0.992 154 I CA -0.351 60.892 61.300 -0.096 0.000 1.297 154 I CB 1.007 38.935 38.000 -0.119 0.000 1.410 154 I HN 0.917 nan 8.210 nan 0.000 0.507 155 G N 5.599 114.243 108.800 -0.261 0.000 3.180 155 G HA2 -0.017 3.943 3.960 0.001 0.000 0.252 155 G HA3 -0.017 3.943 3.960 0.001 0.000 0.252 155 G C -0.239 174.570 174.900 -0.152 0.000 0.871 155 G CA -0.071 44.947 45.100 -0.137 0.000 1.979 155 G HN 0.465 nan 8.290 nan 0.000 0.624 156 Y N 0.905 121.175 120.300 -0.049 0.000 2.736 156 Y HA 0.143 4.693 4.550 0.001 0.000 0.339 156 Y C 2.123 177.977 175.900 -0.078 0.000 1.301 156 Y CA -1.145 56.810 58.100 -0.241 0.000 1.676 156 Y CB 0.118 38.061 38.460 -0.862 0.000 1.725 156 Y HN 0.564 nan 8.280 nan 0.000 0.466 157 R N -1.712 118.925 120.500 0.228 0.000 2.185 157 R HA -0.203 4.137 4.340 0.001 0.000 0.247 157 R C 1.450 177.843 176.300 0.154 0.000 1.159 157 R CA 1.849 58.092 56.100 0.237 0.000 0.988 157 R CB -1.285 29.078 30.300 0.105 0.000 0.871 157 R HN 0.469 nan 8.270 nan 0.000 0.458 158 C N 0.833 120.228 119.300 0.158 0.000 2.422 158 C HA -0.020 4.440 4.460 0.001 0.000 0.286 158 C C 1.803 176.778 174.990 -0.025 0.000 1.412 158 C CA 0.466 59.569 59.018 0.143 0.000 1.786 158 C CB -1.400 26.561 27.740 0.369 0.000 1.835 158 C HN 0.570 nan 8.230 nan 0.000 0.533 159 H N -2.549 116.296 119.070 -0.375 0.000 2.547 159 H HA -0.005 4.552 4.556 0.001 0.000 0.266 159 H C 0.532 175.090 175.328 -1.284 0.000 0.988 159 H CA 0.672 56.203 56.048 -0.862 0.000 1.147 159 H CB 0.202 29.412 29.762 -0.921 0.000 1.365 159 H HN 0.591 nan 8.280 nan 0.000 0.589 160 Y N -0.690 119.598 120.300 -0.019 0.000 2.717 160 Y HA 0.116 4.666 4.550 0.001 0.000 0.250 160 Y C -0.030 175.841 175.900 -0.048 0.000 1.149 160 Y CA -0.817 57.250 58.100 -0.055 0.000 1.211 160 Y CB 0.529 38.950 38.460 -0.066 0.000 1.289 160 Y HN 0.021 nan 8.280 nan 0.000 0.552 161 D N 3.025 123.412 120.400 -0.022 0.000 2.316 161 D HA 0.143 4.784 4.640 0.001 0.000 0.245 161 D C -1.543 174.750 176.300 -0.011 0.000 1.171 161 D CA -2.544 51.448 54.000 -0.013 0.000 0.856 161 D CB 1.597 42.389 40.800 -0.013 0.000 1.090 161 D HN -0.038 nan 8.370 nan 0.000 0.476 162 P HA -0.229 nan 4.420 nan 0.000 0.216 162 P C 1.587 178.894 177.300 0.012 0.000 1.150 162 P CA 1.115 64.222 63.100 0.012 0.000 0.843 162 P CB 0.152 31.868 31.700 0.027 0.000 0.787 163 M N -0.306 119.305 119.600 0.018 0.000 2.086 163 M HA -0.133 4.348 4.480 0.001 0.000 0.261 163 M C 1.861 178.184 176.300 0.038 0.000 1.067 163 M CA 1.744 57.060 55.300 0.026 0.000 1.116 163 M CB -2.198 30.417 32.600 0.025 0.000 1.348 163 M HN -0.033 nan 8.290 nan 0.000 0.407 164 N N -0.151 118.576 118.700 0.045 0.000 2.188 164 N HA -0.106 4.634 4.740 0.001 0.000 0.184 164 N C 1.655 177.186 175.510 0.034 0.000 1.018 164 N CA 0.947 54.050 53.050 0.088 0.000 0.858 164 N CB -0.063 38.489 38.487 0.108 0.000 0.989 164 N HN 0.146 nan 8.380 nan 0.000 0.426 165 R N 0.600 121.083 120.500 -0.029 0.000 2.120 165 R HA 0.065 4.405 4.340 0.001 0.000 0.234 165 R C 1.938 178.232 176.300 -0.010 0.000 1.123 165 R CA 1.007 57.076 56.100 -0.052 0.000 0.975 165 R CB -1.106 29.154 30.300 -0.067 0.000 0.866 165 R HN 0.266 nan 8.270 nan 0.000 0.446 166 A N 1.111 123.936 122.820 0.008 0.000 1.930 166 A HA 0.010 4.330 4.320 0.001 0.000 0.217 166 A C 2.382 179.980 177.584 0.023 0.000 1.175 166 A CA 1.594 53.640 52.037 0.015 0.000 0.627 166 A CB -0.528 18.483 19.000 0.018 0.000 0.815 166 A HN 0.310 nan 8.150 nan 0.000 0.443 167 A N -0.398 122.448 122.820 0.042 0.000 1.877 167 A HA -0.042 4.278 4.320 0.001 0.000 0.216 167 A C 2.224 179.835 177.584 0.045 0.000 1.186 167 A CA 1.869 53.937 52.037 0.053 0.000 0.620 167 A CB -1.069 17.989 19.000 0.095 0.000 0.822 167 A HN 0.402 nan 8.150 nan 0.000 0.443 168 V N 0.476 120.424 119.914 0.057 0.000 2.332 168 V HA -0.310 3.810 4.120 0.001 0.000 0.248 168 V C 2.565 178.667 176.094 0.013 0.000 1.055 168 V CA 2.495 64.821 62.300 0.043 0.000 1.038 168 V CB -0.710 31.134 31.823 0.035 0.000 0.651 168 V HN 0.713 nan 8.190 nan 0.000 0.450 169 K N 0.506 120.910 120.400 0.007 0.000 2.009 169 K HA -0.232 4.088 4.320 0.001 0.000 0.210 169 K C 2.171 178.772 176.600 0.001 0.000 1.049 169 K CA 2.254 58.542 56.287 0.002 0.000 0.929 169 K CB -0.332 32.170 32.500 0.003 0.000 0.714 169 K HN 0.525 nan 8.250 nan 0.000 0.440 170 L N -0.468 120.757 121.223 0.003 0.000 2.191 170 L HA -0.052 4.289 4.340 0.001 0.000 0.212 170 L C 1.969 178.834 176.870 -0.008 0.000 1.103 170 L CA 1.476 56.316 54.840 -0.000 0.000 0.769 170 L CB -0.447 41.614 42.059 0.003 0.000 0.908 170 L HN 0.150 nan 8.230 nan 0.000 0.438 171 I N -0.708 119.855 120.570 -0.011 0.000 2.286 171 I HA -0.108 4.062 4.170 0.001 0.000 0.245 171 I C 2.586 178.686 176.117 -0.028 0.000 1.104 171 I CA 0.601 61.886 61.300 -0.026 0.000 1.397 171 I CB -0.347 37.630 38.000 -0.039 0.000 1.072 171 I HN 0.242 nan 8.210 nan 0.000 0.417 172 R N 1.272 121.761 120.500 -0.019 0.000 2.115 172 R HA -0.108 4.232 4.340 0.001 0.000 0.230 172 R C 1.488 177.781 176.300 -0.012 0.000 1.111 172 R CA 0.972 57.062 56.100 -0.016 0.000 0.976 172 R CB -0.616 29.681 30.300 -0.006 0.000 0.870 172 R HN 0.524 nan 8.270 nan 0.000 0.445 173 E N 0.743 120.937 120.200 -0.009 0.000 2.485 173 E HA -0.056 4.294 4.350 0.001 0.000 0.194 173 E C -0.181 176.412 176.600 -0.011 0.000 1.098 173 E CA -0.192 56.203 56.400 -0.007 0.000 0.878 173 E CB -0.391 29.306 29.700 -0.004 0.000 0.939 173 E HN 0.206 nan 8.360 nan 0.000 0.503 174 N N 1.284 119.975 118.700 -0.016 0.000 2.740 174 N HA -0.250 4.491 4.740 0.001 0.000 0.248 174 N C 0.455 175.955 175.510 -0.017 0.000 1.062 174 N CA 0.565 53.604 53.050 -0.019 0.000 0.704 174 N CB -0.779 37.698 38.487 -0.017 0.000 0.968 174 N HN 0.258 nan 8.380 nan 0.000 0.547 175 Q N -1.007 118.783 119.800 -0.016 0.000 2.389 175 Q HA 0.066 4.407 4.340 0.001 0.000 0.204 175 Q C 0.966 176.957 176.000 -0.016 0.000 0.944 175 Q CA 0.622 56.418 55.803 -0.013 0.000 0.908 175 Q CB 0.233 28.965 28.738 -0.009 0.000 1.002 175 Q HN 0.420 nan 8.270 nan 0.000 0.493 176 L N -1.178 120.031 121.223 -0.023 0.000 2.513 176 L HA 0.205 4.545 4.340 0.001 0.000 0.222 176 L C 1.087 177.940 176.870 -0.029 0.000 1.096 176 L CA 1.156 55.980 54.840 -0.027 0.000 0.857 176 L CB -0.051 41.986 42.059 -0.036 0.000 1.026 176 L HN 0.246 nan 8.230 nan 0.000 0.469 177 G N -0.200 108.583 108.800 -0.028 0.000 2.527 177 G HA2 -0.307 3.653 3.960 0.001 0.000 0.227 177 G HA3 -0.307 3.653 3.960 0.001 0.000 0.227 177 G C 0.000 174.879 174.900 -0.036 0.000 1.291 177 G CA -0.135 44.949 45.100 -0.027 0.000 0.904 177 G HN 0.174 nan 8.290 nan 0.000 0.577 178 K N 0.762 121.141 120.400 -0.035 0.000 2.349 178 K HA 0.458 4.779 4.320 0.001 0.000 0.288 178 K C 0.824 177.392 176.600 -0.053 0.000 1.058 178 K CA -0.460 55.801 56.287 -0.042 0.000 0.953 178 K CB -0.106 32.373 32.500 -0.033 0.000 0.997 178 K HN 0.448 nan 8.250 nan 0.000 0.477 179 L N 3.766 124.945 121.223 -0.074 0.000 2.455 179 L HA 0.095 4.436 4.340 0.001 0.000 0.272 179 L C 1.290 178.107 176.870 -0.088 0.000 1.174 179 L CA 0.110 54.892 54.840 -0.096 0.000 0.869 179 L CB 0.685 42.656 42.059 -0.146 0.000 1.130 179 L HN 0.991 nan 8.230 nan 0.000 0.474 180 G N 2.934 111.689 108.800 -0.076 0.000 2.597 180 G HA2 0.236 4.196 3.960 0.001 0.000 0.196 180 G HA3 0.236 4.196 3.960 0.001 0.000 0.196 180 G C -0.153 174.720 174.900 -0.044 0.000 1.176 180 G CA 0.015 45.084 45.100 -0.053 0.000 0.747 180 G HN 0.432 nan 8.290 nan 0.000 0.821 181 M N 1.933 121.503 119.600 -0.050 0.000 2.183 181 M HA 0.624 5.104 4.480 0.001 0.000 0.277 181 M C -1.636 174.629 176.300 -0.058 0.000 0.995 181 M CA -0.612 54.673 55.300 -0.024 0.000 0.969 181 M CB 2.112 34.720 32.600 0.014 0.000 1.659 181 M HN -0.165 nan 8.290 nan 0.000 0.462 182 V N 3.675 123.535 119.914 -0.090 0.000 2.532 182 V HA 0.823 4.944 4.120 0.001 0.000 0.295 182 V C -0.265 175.703 176.094 -0.210 0.000 1.041 182 V CA -0.423 61.780 62.300 -0.162 0.000 0.926 182 V CB 2.071 33.753 31.823 -0.236 0.000 0.992 182 V HN 0.869 nan 8.190 nan 0.000 0.457 183 T N 2.450 116.847 114.554 -0.261 0.000 2.928 183 T HA 0.638 4.989 4.350 0.001 0.000 0.296 183 T C -0.294 174.244 174.700 -0.270 0.000 1.000 183 T CA -0.626 61.209 62.100 -0.441 0.000 0.989 183 T CB 1.675 70.293 68.868 -0.417 0.000 1.005 183 T HN 0.934 nan 8.240 nan 0.000 0.442 184 T N -0.071 114.298 114.554 -0.308 0.000 2.906 184 T HA 0.795 5.145 4.350 0.001 0.000 0.295 184 T C -1.831 172.824 174.700 -0.076 0.000 1.061 184 T CA -0.802 61.269 62.100 -0.049 0.000 1.000 184 T CB 2.257 71.033 68.868 -0.153 0.000 1.103 184 T HN 0.389 nan 8.240 nan 0.000 0.486 185 D N 1.534 121.992 120.400 0.098 0.000 2.990 185 D HA 0.415 5.056 4.640 0.001 0.000 0.227 185 D C -1.377 174.974 176.300 0.085 0.000 1.249 185 D CA -0.478 53.536 54.000 0.023 0.000 0.891 185 D CB 2.141 42.925 40.800 -0.026 0.000 1.647 185 D HN 0.677 nan 8.370 nan 0.000 0.530 186 N N 0.343 119.100 118.700 0.094 0.000 2.533 186 N HA 0.505 5.246 4.740 0.001 0.000 0.289 186 N C -1.525 174.012 175.510 0.046 0.000 1.103 186 N CA -0.426 52.670 53.050 0.077 0.000 0.877 186 N CB 1.847 40.445 38.487 0.185 0.000 1.419 186 N HN 0.074 nan 8.380 nan 0.000 0.517 187 S N 0.829 116.534 115.700 0.008 0.000 2.579 187 S HA 0.688 5.158 4.470 0.001 0.000 0.272 187 S C -1.776 172.843 174.600 0.031 0.000 1.141 187 S CA -0.784 57.431 58.200 0.025 0.000 0.843 187 S CB 2.387 65.601 63.200 0.025 0.000 1.122 187 S HN 0.409 nan 8.310 nan 0.000 0.468 188 D N 0.779 121.233 120.400 0.089 0.000 2.787 188 D HA 0.199 4.839 4.640 0.001 0.000 0.215 188 D C -1.144 175.249 176.300 0.155 0.000 1.246 188 D CA -0.334 53.723 54.000 0.094 0.000 0.798 188 D CB 2.047 42.889 40.800 0.069 0.000 1.649 188 D HN 0.306 nan 8.370 nan 0.000 0.507 189 V N 3.056 123.033 119.914 0.105 0.000 2.493 189 V HA 0.037 4.158 4.120 0.001 0.000 0.292 189 V C 0.839 176.971 176.094 0.062 0.000 1.016 189 V CA 0.219 62.581 62.300 0.104 0.000 1.097 189 V CB 0.498 32.362 31.823 0.067 0.000 0.947 189 V HN 0.502 nan 8.190 nan 0.000 0.479 190 M N 5.739 125.362 119.600 0.038 0.000 2.105 190 M HA 0.279 4.759 4.480 0.001 0.000 0.350 190 M C 0.046 176.270 176.300 -0.128 0.000 1.308 190 M CA -0.188 55.021 55.300 -0.151 0.000 1.108 190 M CB 0.164 32.496 32.600 -0.446 0.000 1.622 190 M HN 0.645 nan 8.290 nan 0.000 0.468 191 D N 2.980 123.307 120.400 -0.121 0.000 2.629 191 D HA -0.115 4.525 4.640 0.001 0.000 0.228 191 D C 0.427 176.645 176.300 -0.136 0.000 1.127 191 D CA 0.472 54.413 54.000 -0.098 0.000 0.855 191 D CB 0.862 41.611 40.800 -0.084 0.000 1.180 191 D HN 0.689 nan 8.370 nan 0.000 0.484 192 Q N 2.521 122.257 119.800 -0.107 0.000 2.354 192 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 192 Q C 0.020 175.953 176.000 -0.111 0.000 0.933 192 Q CA 0.028 55.753 55.803 -0.130 0.000 0.901 192 Q CB -0.053 28.627 28.738 -0.097 0.000 1.007 192 Q HN 0.614 nan 8.270 nan 0.000 0.495 193 N N 2.303 120.954 118.700 -0.081 0.000 2.211 193 N HA -0.151 4.589 4.740 0.001 0.000 0.283 193 N C -0.821 174.646 175.510 -0.071 0.000 1.393 193 N CA 1.426 54.438 53.050 -0.062 0.000 0.954 193 N CB -1.315 37.144 38.487 -0.045 0.000 1.349 193 N HN 0.248 nan 8.380 nan 0.000 0.491 194 D N 2.237 122.596 120.400 -0.068 0.000 3.359 194 D HA -0.111 4.529 4.640 0.001 0.000 0.212 194 D C -1.099 175.150 176.300 -0.085 0.000 1.160 194 D CA 0.249 54.209 54.000 -0.066 0.000 1.008 194 D CB -0.936 39.838 40.800 -0.043 0.000 0.809 194 D HN 0.583 nan 8.370 nan 0.000 0.387 195 P HA -0.087 nan 4.420 nan 0.000 0.224 195 P C 1.604 178.842 177.300 -0.103 0.000 1.142 195 P CA 1.428 64.439 63.100 -0.148 0.000 0.778 195 P CB 0.047 31.629 31.700 -0.197 0.000 0.764 196 A N -0.579 122.199 122.820 -0.069 0.000 2.119 196 A HA -0.034 4.286 4.320 0.001 0.000 0.217 196 A C 2.511 180.083 177.584 -0.019 0.000 1.153 196 A CA 1.766 53.780 52.037 -0.039 0.000 0.692 196 A CB -1.210 17.773 19.000 -0.029 0.000 0.799 196 A HN 0.308 nan 8.150 nan 0.000 0.458 197 Q N -0.959 118.824 119.800 -0.029 0.000 2.061 197 Q HA 0.048 4.388 4.340 0.001 0.000 0.195 197 Q C 1.332 177.335 176.000 0.005 0.000 0.967 197 Q CA 0.890 56.690 55.803 -0.005 0.000 0.829 197 Q CB -0.647 28.082 28.738 -0.015 0.000 0.900 197 Q HN 0.598 nan 8.270 nan 0.000 0.450 198 Q N 0.825 120.589 119.800 -0.061 0.000 2.255 198 Q HA -0.033 4.307 4.340 0.001 0.000 0.280 198 Q C 1.036 176.978 176.000 -0.097 0.000 1.068 198 Q CA 0.039 55.762 55.803 -0.132 0.000 0.911 198 Q CB 0.189 28.778 28.738 -0.248 0.000 1.157 198 Q HN 0.915 nan 8.270 nan 0.000 0.380 199 W N 4.643 125.926 121.300 -0.029 0.000 2.525 199 W HA -0.053 4.607 4.660 0.001 0.000 0.259 199 W C 0.563 177.073 176.519 -0.015 0.000 1.253 199 W CA 0.052 57.383 57.345 -0.024 0.000 1.262 199 W CB -0.107 29.340 29.460 -0.021 0.000 1.122 199 W HN 0.542 nan 8.180 nan 0.000 0.607 200 R N 0.991 121.024 120.500 -0.779 0.000 2.280 200 R HA 0.051 4.392 4.340 0.001 0.000 0.207 200 R C 1.791 177.948 176.300 -0.238 0.000 1.043 200 R CA 0.683 56.361 56.100 -0.703 0.000 1.006 200 R CB -0.152 29.645 30.300 -0.837 0.000 0.885 200 R HN 0.290 nan 8.270 nan 0.000 0.467 201 L N 0.083 121.196 121.223 -0.185 0.000 2.700 201 L HA 0.206 4.546 4.340 0.001 0.000 0.234 201 L C 0.675 177.527 176.870 -0.031 0.000 1.156 201 L CA -0.213 54.563 54.840 -0.106 0.000 0.946 201 L CB 0.126 42.080 42.059 -0.175 0.000 1.216 201 L HN 0.034 nan 8.230 nan 0.000 0.493 202 R N 0.171 120.684 120.500 0.022 0.000 2.310 202 R HA 0.636 4.976 4.340 0.001 0.000 0.324 202 R C 1.119 177.457 176.300 0.063 0.000 0.955 202 R CA 0.227 56.354 56.100 0.045 0.000 0.830 202 R CB 0.122 30.466 30.300 0.073 0.000 1.154 202 R HN 0.223 nan 8.270 nan 0.000 0.458 203 R N 1.124 121.643 120.500 0.032 0.000 2.127 203 R HA -0.149 4.192 4.340 0.001 0.000 0.238 203 R C 1.605 177.926 176.300 0.034 0.000 1.134 203 R CA 2.054 58.167 56.100 0.022 0.000 0.975 203 R CB -0.663 29.631 30.300 -0.011 0.000 0.865 203 R HN 0.833 nan 8.270 nan 0.000 0.447 204 E N 0.620 120.841 120.200 0.035 0.000 2.047 204 E HA -0.045 4.305 4.350 0.001 0.000 0.191 204 E C 2.052 178.677 176.600 0.042 0.000 0.987 204 E CA 0.982 57.399 56.400 0.029 0.000 0.799 204 E CB -0.038 29.675 29.700 0.021 0.000 0.752 204 E HN 0.417 nan 8.360 nan 0.000 0.449 205 L N -0.146 121.129 121.223 0.087 0.000 2.270 205 L HA 0.111 4.451 4.340 0.001 0.000 0.210 205 L C 2.090 179.090 176.870 0.217 0.000 1.104 205 L CA 0.995 55.901 54.840 0.110 0.000 0.804 205 L CB -1.285 40.888 42.059 0.191 0.000 0.937 205 L HN 0.004 nan 8.230 nan 0.000 0.450 206 A N -1.119 121.864 122.820 0.273 0.000 1.887 206 A HA 0.418 4.738 4.320 0.001 0.000 0.210 206 A C 1.932 179.617 177.584 0.169 0.000 1.221 206 A CA 1.306 53.540 52.037 0.327 0.000 0.635 206 A CB -0.229 18.909 19.000 0.230 0.000 0.881 206 A HN 0.416 nan 8.150 nan 0.000 0.456 207 G N -2.603 106.257 108.800 0.099 0.000 2.258 207 G HA2 0.269 4.229 3.960 0.001 0.000 0.233 207 G HA3 0.269 4.229 3.960 0.001 0.000 0.233 207 G C 0.912 175.849 174.900 0.063 0.000 1.006 207 G CA 0.492 45.630 45.100 0.064 0.000 0.620 207 G HN 2.076 nan 8.290 nan 0.000 0.511 208 G N -1.577 107.279 108.800 0.092 0.000 2.441 208 G HA2 0.695 4.655 3.960 0.001 0.000 0.294 208 G HA3 0.695 4.655 3.960 0.001 0.000 0.294 208 G C 0.368 175.354 174.900 0.144 0.000 1.393 208 G CA 0.856 46.006 45.100 0.083 0.000 0.796 208 G HN 1.382 nan 8.290 nan 0.000 0.494 209 G N -0.585 108.311 108.800 0.160 0.000 2.928 209 G HA2 0.443 4.403 3.960 0.001 0.000 0.163 209 G HA3 0.443 4.403 3.960 0.001 0.000 0.163 209 G C 1.878 176.755 174.900 -0.038 0.000 1.573 209 G CA 1.486 46.701 45.100 0.193 0.000 1.084 209 G HN 1.674 nan 8.290 nan 0.000 0.569 210 S N -0.539 114.855 115.700 -0.510 0.000 2.419 210 S HA -0.160 4.310 4.470 0.001 0.000 0.235 210 S C 2.312 176.744 174.600 -0.279 0.000 1.019 210 S CA 1.548 59.225 58.200 -0.872 0.000 0.982 210 S CB -0.376 62.321 63.200 -0.837 0.000 0.789 210 S HN 0.355 nan 8.310 nan 0.000 0.490 211 L N 1.197 122.347 121.223 -0.122 0.000 1.994 211 L HA 0.060 4.400 4.340 0.001 0.000 0.208 211 L C 2.538 179.323 176.870 -0.142 0.000 1.071 211 L CA 1.893 56.625 54.840 -0.180 0.000 0.745 211 L CB -0.882 40.965 42.059 -0.353 0.000 0.892 211 L HN 0.224 nan 8.230 nan 0.000 0.431 212 M N -0.718 118.870 119.600 -0.021 0.000 2.108 212 M HA -0.216 4.265 4.480 0.001 0.000 0.261 212 M C 2.074 178.399 176.300 0.042 0.000 1.066 212 M CA 1.928 57.244 55.300 0.026 0.000 1.107 212 M CB -1.297 31.380 32.600 0.128 0.000 1.356 212 M HN 0.409 nan 8.290 nan 0.000 0.406 213 D N 0.050 120.484 120.400 0.056 0.000 2.091 213 D HA -0.064 4.576 4.640 0.001 0.000 0.199 213 D C 1.772 178.166 176.300 0.156 0.000 0.980 213 D CA 1.435 55.503 54.000 0.114 0.000 0.831 213 D CB 0.240 41.140 40.800 0.167 0.000 0.987 213 D HN 0.514 nan 8.370 nan 0.000 0.460 214 I N -4.839 115.803 120.570 0.120 0.000 4.770 214 I HA 0.449 4.619 4.170 0.001 0.000 0.327 214 I C 2.077 178.391 176.117 0.330 0.000 1.271 214 I CA 0.112 61.599 61.300 0.312 0.000 1.320 214 I CB -0.119 37.998 38.000 0.195 0.000 1.319 214 I HN -0.027 nan 8.210 nan 0.000 0.462 215 G N 2.545 111.438 108.800 0.155 0.000 2.450 215 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 215 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 215 G C 1.610 176.584 174.900 0.123 0.000 1.130 215 G CA 1.133 46.372 45.100 0.232 0.000 0.760 215 G HN 0.506 nan 8.290 nan 0.000 0.557 216 I N -0.763 119.796 120.570 -0.017 0.000 2.381 216 I HA -0.291 3.880 4.170 0.001 0.000 0.255 216 I C 2.314 178.442 176.117 0.017 0.000 1.140 216 I CA 1.371 62.626 61.300 -0.076 0.000 1.404 216 I CB -0.009 37.928 38.000 -0.106 0.000 1.075 216 I HN 0.285 nan 8.210 nan 0.000 0.433 217 Y N 0.624 121.039 120.300 0.191 0.000 2.200 217 Y HA -0.105 4.446 4.550 0.001 0.000 0.290 217 Y C 2.567 178.645 175.900 0.296 0.000 1.137 217 Y CA 1.583 59.857 58.100 0.291 0.000 1.163 217 Y CB -1.003 37.644 38.460 0.310 0.000 0.988 217 Y HN 0.198 nan 8.280 nan 0.000 0.518 218 G N -0.314 108.757 108.800 0.452 0.000 2.404 218 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 218 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 218 G C 1.621 176.542 174.900 0.034 0.000 1.174 218 G CA 0.928 46.137 45.100 0.183 0.000 0.780 218 G HN 0.311 nan 8.290 nan 0.000 0.537 219 L N 1.402 122.723 121.223 0.164 0.000 1.989 219 L HA -0.039 4.301 4.340 0.001 0.000 0.211 219 L C 2.257 179.096 176.870 -0.053 0.000 1.071 219 L CA 2.614 57.480 54.840 0.042 0.000 0.749 219 L CB -1.069 40.883 42.059 -0.178 0.000 0.890 219 L HN 0.289 nan 8.230 nan 0.000 0.431 220 N N -0.634 118.036 118.700 -0.049 0.000 2.166 220 N HA -0.126 4.614 4.740 0.001 0.000 0.186 220 N C 1.832 177.198 175.510 -0.241 0.000 1.019 220 N CA 1.507 54.528 53.050 -0.047 0.000 0.856 220 N CB -0.495 37.998 38.487 0.010 0.000 0.993 220 N HN 0.496 nan 8.380 nan 0.000 0.426 221 G N -1.343 107.188 108.800 -0.448 0.000 2.402 221 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 221 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 221 G C 1.496 175.795 174.900 -1.001 0.000 1.162 221 G CA 1.235 45.639 45.100 -1.161 0.000 0.777 221 G HN 0.310 nan 8.290 nan 0.000 0.539 222 T N 0.862 115.040 114.554 -0.627 0.000 2.720 222 T HA -0.127 4.223 4.350 0.001 0.000 0.268 222 T C 2.509 176.957 174.700 -0.420 0.000 1.037 222 T CA 1.365 63.192 62.100 -0.455 0.000 1.144 222 T CB -0.142 68.615 68.868 -0.183 0.000 0.864 222 T HN 0.302 nan 8.240 nan 0.000 0.444 223 R N 0.422 120.755 120.500 -0.279 0.000 2.062 223 R HA -0.086 4.254 4.340 0.001 0.000 0.231 223 R C 2.480 178.543 176.300 -0.395 0.000 1.136 223 R CA 1.805 57.791 56.100 -0.191 0.000 0.948 223 R CB -0.528 29.808 30.300 0.061 0.000 0.845 223 R HN 0.676 nan 8.270 nan 0.000 0.430 224 Y N -0.630 119.549 120.300 -0.201 0.000 2.519 224 Y HA 0.166 4.717 4.550 0.001 0.000 0.287 224 Y C 1.628 177.379 175.900 -0.248 0.000 1.128 224 Y CA 0.213 58.193 58.100 -0.199 0.000 1.282 224 Y CB -0.459 37.975 38.460 -0.042 0.000 1.027 224 Y HN -0.083 nan 8.280 nan 0.000 0.551 225 L N -0.220 120.814 121.223 -0.314 0.000 2.127 225 L HA -0.035 4.305 4.340 0.001 0.000 0.203 225 L C 2.259 178.967 176.870 -0.270 0.000 1.080 225 L CA 0.814 55.526 54.840 -0.213 0.000 0.768 225 L CB -0.254 41.615 42.059 -0.318 0.000 0.924 225 L HN 0.276 nan 8.230 nan 0.000 0.444 226 L N -0.573 120.399 121.223 -0.418 0.000 2.240 226 L HA 0.058 4.398 4.340 0.001 0.000 0.211 226 L C 1.276 177.885 176.870 -0.435 0.000 1.106 226 L CA 0.716 55.280 54.840 -0.460 0.000 0.793 226 L CB -0.509 41.115 42.059 -0.726 0.000 0.927 226 L HN 0.509 nan 8.230 nan 0.000 0.446 227 G N 1.370 109.799 108.800 -0.618 0.000 2.225 227 G HA2 -0.248 3.712 3.960 0.001 0.000 0.264 227 G HA3 -0.248 3.712 3.960 0.001 0.000 0.264 227 G C -0.024 174.469 174.900 -0.678 0.000 1.060 227 G CA 0.614 45.236 45.100 -0.797 0.000 0.833 227 G HN 0.586 nan 8.290 nan 0.000 0.498 228 E N -1.873 117.932 120.200 -0.658 0.000 2.432 228 E HA 0.635 4.986 4.350 0.001 0.000 0.279 228 E C -1.367 175.345 176.600 0.187 0.000 1.099 228 E CA -1.269 55.082 56.400 -0.081 0.000 0.859 228 E CB 0.838 30.548 29.700 0.017 0.000 1.402 228 E HN -0.004 nan 8.360 nan 0.000 0.451 229 E N 1.105 121.494 120.200 0.314 0.000 2.202 229 E HA 0.393 4.743 4.350 0.001 0.000 0.272 229 E C -2.334 174.212 176.600 -0.090 0.000 0.951 229 E CA -2.233 54.305 56.400 0.230 0.000 0.813 229 E CB 1.616 31.429 29.700 0.188 0.000 1.151 229 E HN 0.338 nan 8.360 nan 0.000 0.398 230 P HA 0.148 nan 4.420 nan 0.000 0.276 230 P C 0.662 177.595 177.300 -0.610 0.000 1.230 230 P CA 0.029 62.475 63.100 -1.090 0.000 0.776 230 P CB 0.670 31.830 31.700 -0.899 0.000 0.888 231 I N -0.594 119.672 120.570 -0.506 0.000 3.854 231 I HA 0.363 4.533 4.170 0.001 0.000 0.312 231 I C 0.543 176.468 176.117 -0.321 0.000 1.273 231 I CA 0.286 61.371 61.300 -0.358 0.000 1.298 231 I CB 0.335 38.204 38.000 -0.218 0.000 1.071 231 I HN 0.245 nan 8.210 nan 0.000 0.428 232 E N 0.994 121.004 120.200 -0.317 0.000 2.356 232 E HA 0.664 5.014 4.350 0.001 0.000 0.275 232 E C -1.763 174.714 176.600 -0.205 0.000 0.904 232 E CA -0.690 55.580 56.400 -0.216 0.000 0.757 232 E CB 3.452 33.066 29.700 -0.144 0.000 1.232 232 E HN 0.010 nan 8.360 nan 0.000 0.442 233 V N 3.377 123.213 119.914 -0.130 0.000 2.888 233 V HA 0.587 4.707 4.120 0.001 0.000 0.309 233 V C -0.800 175.291 176.094 -0.005 0.000 1.114 233 V CA -0.677 61.579 62.300 -0.073 0.000 0.940 233 V CB 2.191 33.959 31.823 -0.091 0.000 1.021 233 V HN 0.674 nan 8.190 nan 0.000 0.426 234 R N 2.038 122.564 120.500 0.045 0.000 2.725 234 R HA 0.939 5.279 4.340 0.001 0.000 0.277 234 R C -0.944 175.440 176.300 0.140 0.000 0.987 234 R CA -0.548 55.597 56.100 0.074 0.000 0.901 234 R CB 2.483 32.815 30.300 0.053 0.000 1.207 234 R HN 0.911 nan 8.270 nan 0.000 0.463 235 A N 1.337 124.253 122.820 0.161 0.000 2.586 235 A HA 0.658 4.978 4.320 0.001 0.000 0.290 235 A C -2.259 175.488 177.584 0.272 0.000 1.086 235 A CA -0.576 51.598 52.037 0.228 0.000 0.665 235 A CB 1.734 20.873 19.000 0.231 0.000 1.279 235 A HN 0.670 nan 8.150 nan 0.000 0.423 236 Y N -0.305 120.076 120.300 0.135 0.000 2.519 236 Y HA 0.697 5.247 4.550 0.001 0.000 0.336 236 Y C -0.594 175.393 175.900 0.145 0.000 1.089 236 Y CA 0.159 58.330 58.100 0.118 0.000 1.025 236 Y CB 1.956 40.466 38.460 0.083 0.000 1.318 236 Y HN 1.128 nan 8.280 nan 0.000 0.452 237 T N 4.608 118.704 114.554 -0.764 0.000 2.903 237 T HA 0.634 4.985 4.350 0.001 0.000 0.299 237 T C -2.511 171.785 174.700 -0.675 0.000 1.093 237 T CA -0.357 61.433 62.100 -0.517 0.000 1.002 237 T CB 1.141 69.911 68.868 -0.163 0.000 1.127 237 T HN 0.646 nan 8.240 nan 0.000 0.488 238 Y N 1.626 121.677 120.300 -0.415 0.000 2.436 238 Y HA 0.594 5.145 4.550 0.001 0.000 0.327 238 Y C -1.401 174.409 175.900 -0.150 0.000 1.138 238 Y CA -0.530 57.426 58.100 -0.240 0.000 1.042 238 Y CB 1.809 40.212 38.460 -0.096 0.000 1.302 238 Y HN 0.707 nan 8.280 nan 0.000 0.439 239 S N 4.256 119.358 115.700 -0.996 0.000 2.541 239 S HA 0.223 4.693 4.470 0.001 0.000 0.280 239 S C -1.675 172.414 174.600 -0.851 0.000 1.112 239 S CA -0.947 56.815 58.200 -0.729 0.000 0.925 239 S CB 1.649 64.632 63.200 -0.362 0.000 1.067 239 S HN 0.708 nan 8.310 nan 0.000 0.479 240 D N 2.118 122.279 120.400 -0.397 0.000 2.472 240 D HA 0.155 4.795 4.640 0.001 0.000 0.248 240 D C -1.639 174.633 176.300 -0.047 0.000 1.174 240 D CA -1.474 52.450 54.000 -0.126 0.000 0.883 240 D CB 0.935 41.793 40.800 0.096 0.000 1.149 240 D HN 0.090 nan 8.370 nan 0.000 0.488 241 P HA -0.018 nan 4.420 nan 0.000 0.230 241 P C 0.221 177.535 177.300 0.023 0.000 1.158 241 P CA 0.605 63.704 63.100 -0.003 0.000 0.769 241 P CB 0.280 31.993 31.700 0.022 0.000 0.807 242 N N -0.986 117.739 118.700 0.041 0.000 2.235 242 N HA 0.010 4.750 4.740 0.001 0.000 0.209 242 N C -0.132 175.394 175.510 0.026 0.000 1.122 242 N CA 0.317 53.386 53.050 0.033 0.000 0.845 242 N CB 0.126 38.637 38.487 0.041 0.000 1.004 242 N HN 0.126 nan 8.380 nan 0.000 0.499 243 D N 1.084 121.511 120.400 0.045 0.000 2.373 243 D HA 0.113 4.753 4.640 0.001 0.000 0.227 243 D C 0.752 176.981 176.300 -0.118 0.000 1.091 243 D CA -0.195 53.808 54.000 0.005 0.000 0.840 243 D CB 1.208 42.106 40.800 0.163 0.000 1.060 243 D HN 0.078 nan 8.370 nan 0.000 0.502 244 E N 2.464 122.574 120.200 -0.150 0.000 2.219 244 E HA -0.226 4.124 4.350 0.001 0.000 0.198 244 E C 1.519 177.942 176.600 -0.296 0.000 0.998 244 E CA 0.942 57.237 56.400 -0.174 0.000 0.818 244 E CB 0.240 29.855 29.700 -0.141 0.000 0.741 244 E HN 0.450 nan 8.360 nan 0.000 0.477 245 R N 0.198 120.364 120.500 -0.557 0.000 2.092 245 R HA -0.057 4.283 4.340 0.001 0.000 0.231 245 R C 0.618 176.437 176.300 -0.802 0.000 1.119 245 R CA 0.849 56.436 56.100 -0.854 0.000 0.970 245 R CB -0.065 29.394 30.300 -1.401 0.000 0.864 245 R HN 0.136 nan 8.270 nan 0.000 0.440 246 F N 0.016 119.936 119.950 -0.051 0.000 2.899 246 F HA 0.209 4.737 4.527 0.001 0.000 0.308 246 F C 1.017 176.783 175.800 -0.057 0.000 1.221 246 F CA -0.586 57.388 58.000 -0.043 0.000 1.265 246 F CB 0.397 39.372 39.000 -0.042 0.000 1.253 246 F HN -0.275 nan 8.300 nan 0.000 0.534 247 V N -0.612 119.305 119.914 0.004 0.000 2.992 247 V HA -0.027 4.093 4.120 0.001 0.000 0.250 247 V C 1.557 177.651 176.094 -0.000 0.000 1.090 247 V CA 1.465 63.762 62.300 -0.006 0.000 1.101 247 V CB -0.052 31.749 31.823 -0.038 0.000 0.743 247 V HN 0.461 nan 8.190 nan 0.000 0.468 248 E N -0.238 119.966 120.200 0.006 0.000 2.367 248 E HA 0.170 4.520 4.350 0.001 0.000 0.204 248 E C 0.373 176.977 176.600 0.007 0.000 0.840 248 E CA 0.332 56.731 56.400 -0.002 0.000 1.051 248 E CB 1.376 31.072 29.700 -0.006 0.000 1.051 248 E HN 0.482 nan 8.360 nan 0.000 0.509 249 V N 0.914 120.867 119.914 0.064 0.000 2.667 249 V HA 0.356 4.476 4.120 0.001 0.000 0.308 249 V C -0.147 176.052 176.094 0.176 0.000 1.048 249 V CA -1.156 61.201 62.300 0.096 0.000 0.928 249 V CB 1.816 33.734 31.823 0.160 0.000 1.004 249 V HN 0.100 nan 8.190 nan 0.000 0.444 250 E N 2.502 122.749 120.200 0.079 0.000 2.383 250 E HA 0.043 4.393 4.350 0.001 0.000 0.264 250 E C -0.096 176.495 176.600 -0.016 0.000 1.050 250 E CA 0.354 56.762 56.400 0.014 0.000 0.896 250 E CB 1.653 31.338 29.700 -0.024 0.000 0.982 250 E HN 0.898 nan 8.360 nan 0.000 0.424 251 D N 2.906 123.080 120.400 -0.376 0.000 2.214 251 D HA -0.020 4.620 4.640 0.001 0.000 0.217 251 D C -0.096 175.994 176.300 -0.349 0.000 0.973 251 D CA 0.858 54.401 54.000 -0.762 0.000 0.880 251 D CB 0.431 40.155 40.800 -1.793 0.000 1.031 251 D HN 0.402 nan 8.370 nan 0.000 0.468 252 R N -0.213 120.135 120.500 -0.252 0.000 2.621 252 R HA 0.645 4.986 4.340 0.001 0.000 0.292 252 R C -1.123 175.167 176.300 -0.016 0.000 0.969 252 R CA -0.688 55.359 56.100 -0.089 0.000 0.887 252 R CB 2.616 32.896 30.300 -0.034 0.000 1.180 252 R HN 0.176 nan 8.270 nan 0.000 0.450 253 I N 3.589 124.206 120.570 0.079 0.000 2.644 253 I HA 0.434 4.605 4.170 0.001 0.000 0.291 253 I C -1.479 174.809 176.117 0.284 0.000 1.180 253 I CA -0.754 60.643 61.300 0.163 0.000 1.040 253 I CB 1.648 39.764 38.000 0.192 0.000 1.255 253 I HN 0.595 nan 8.210 nan 0.000 0.422 254 I N 7.156 127.870 120.570 0.240 0.000 2.404 254 I HA 0.431 4.602 4.170 0.001 0.000 0.293 254 I C -1.296 174.969 176.117 0.248 0.000 0.992 254 I CA -0.439 60.934 61.300 0.122 0.000 1.149 254 I CB 1.279 39.336 38.000 0.096 0.000 1.315 254 I HN 0.596 nan 8.210 nan 0.000 0.446 255 W N 6.121 127.445 121.300 0.041 0.000 2.844 255 W HA 0.668 5.329 4.660 0.001 0.000 0.340 255 W C -1.334 175.206 176.519 0.035 0.000 1.093 255 W CA -0.771 56.587 57.345 0.023 0.000 1.212 255 W CB 0.854 30.297 29.460 -0.028 0.000 1.422 255 W HN 0.335 nan 8.180 nan 0.000 0.515 256 Q N 4.203 124.100 119.800 0.161 0.000 2.356 256 Q HA 0.591 4.931 4.340 0.001 0.000 0.270 256 Q C -1.474 174.590 176.000 0.107 0.000 1.058 256 Q CA -0.558 55.297 55.803 0.086 0.000 0.802 256 Q CB 2.062 30.830 28.738 0.050 0.000 1.303 256 Q HN 0.940 nan 8.270 nan 0.000 0.444 257 M N 2.362 122.020 119.600 0.097 0.000 2.619 257 M HA 0.595 5.076 4.480 0.001 0.000 0.297 257 M C -0.571 175.718 176.300 -0.018 0.000 1.229 257 M CA -0.817 54.477 55.300 -0.010 0.000 0.860 257 M CB 3.176 35.741 32.600 -0.058 0.000 1.741 257 M HN 0.469 nan 8.290 nan 0.000 0.462 258 R N 0.769 121.150 120.500 -0.200 0.000 2.686 258 R HA 0.766 5.107 4.340 0.001 0.000 0.286 258 R C -1.938 174.161 176.300 -0.334 0.000 0.969 258 R CA -0.373 55.674 56.100 -0.089 0.000 0.898 258 R CB 1.712 31.976 30.300 -0.060 0.000 1.183 258 R HN 0.545 nan 8.270 nan 0.000 0.456 259 F N 0.996 120.910 119.950 -0.060 0.000 2.572 259 F HA 0.438 4.965 4.527 0.001 0.000 0.342 259 F C 1.502 177.268 175.800 -0.056 0.000 1.064 259 F CA -1.064 56.895 58.000 -0.067 0.000 1.008 259 F CB 0.851 39.804 39.000 -0.077 0.000 1.303 259 F HN 0.468 nan 8.300 nan 0.000 0.492 260 R N 0.638 121.214 120.500 0.127 0.000 2.081 260 R HA -0.123 4.217 4.340 0.001 0.000 0.235 260 R C 1.994 178.328 176.300 0.057 0.000 1.131 260 R CA 1.969 58.103 56.100 0.057 0.000 0.960 260 R CB -0.656 29.670 30.300 0.044 0.000 0.856 260 R HN 0.684 nan 8.270 nan 0.000 0.436 261 S N -1.398 114.345 115.700 0.072 0.000 2.547 261 S HA 0.078 4.548 4.470 0.001 0.000 0.235 261 S C 1.434 176.050 174.600 0.026 0.000 0.980 261 S CA 0.679 58.896 58.200 0.029 0.000 0.941 261 S CB -0.172 63.025 63.200 -0.004 0.000 0.763 261 S HN 0.627 nan 8.310 nan 0.000 0.532 262 G N 0.411 109.244 108.800 0.056 0.000 2.175 262 G HA2 -0.089 3.871 3.960 0.001 0.000 0.244 262 G HA3 -0.089 3.871 3.960 0.001 0.000 0.244 262 G C 0.264 175.194 174.900 0.050 0.000 0.982 262 G CA -0.036 45.090 45.100 0.042 0.000 0.641 262 G HN 1.271 nan 8.290 nan 0.000 0.527 263 A N -0.292 122.563 122.820 0.059 0.000 2.366 263 A HA 0.775 5.095 4.320 0.001 0.000 0.249 263 A C 0.409 178.074 177.584 0.136 0.000 1.084 263 A CA 0.423 52.468 52.037 0.014 0.000 0.794 263 A CB 0.455 19.365 19.000 -0.150 0.000 1.034 263 A HN 0.965 nan 8.150 nan 0.000 0.491 264 L N 0.493 121.763 121.223 0.079 0.000 2.309 264 L HA 0.733 5.073 4.340 0.001 0.000 0.261 264 L C 0.124 177.062 176.870 0.113 0.000 1.021 264 L CA -0.531 54.391 54.840 0.136 0.000 0.823 264 L CB 2.518 44.620 42.059 0.072 0.000 1.366 264 L HN 0.926 nan 8.230 nan 0.000 0.423 265 S N -0.867 114.926 115.700 0.155 0.000 2.550 265 S HA 0.694 5.165 4.470 0.001 0.000 0.270 265 S C -1.378 173.278 174.600 0.094 0.000 1.145 265 S CA -0.872 57.384 58.200 0.093 0.000 0.852 265 S CB 1.789 65.055 63.200 0.109 0.000 1.119 265 S HN 0.816 nan 8.310 nan 0.000 0.465 266 H N -1.034 117.947 119.070 -0.148 0.000 2.934 266 H HA 0.828 5.384 4.556 0.001 0.000 0.340 266 H C -0.286 174.806 175.328 -0.394 0.000 1.008 266 H CA -0.802 55.098 56.048 -0.247 0.000 1.317 266 H CB 1.190 30.852 29.762 -0.166 0.000 1.670 266 H HN 1.003 nan 8.280 nan 0.000 0.516 267 G N 1.081 109.405 108.800 -0.794 0.000 2.694 267 G HA2 0.808 4.769 3.960 0.001 0.000 0.290 267 G HA3 0.808 4.769 3.960 0.001 0.000 0.290 267 G C -1.601 172.445 174.900 -1.424 0.000 1.386 267 G CA -0.709 43.758 45.100 -1.056 0.000 0.872 267 G HN 1.037 nan 8.290 nan 0.000 0.475 268 A N -0.475 121.735 122.820 -1.018 0.000 2.610 268 A HA 0.916 5.237 4.320 0.001 0.000 0.291 268 A C -0.395 177.150 177.584 -0.065 0.000 1.086 268 A CA 0.070 51.764 52.037 -0.572 0.000 0.677 268 A CB 1.466 20.330 19.000 -0.228 0.000 1.278 268 A HN 2.118 nan 8.150 nan 0.000 0.414 269 S N -0.172 115.650 115.700 0.203 0.000 2.548 269 S HA 0.873 5.343 4.470 0.001 0.000 0.286 269 S C -0.570 174.046 174.600 0.026 0.000 1.098 269 S CA -0.241 58.057 58.200 0.162 0.000 0.930 269 S CB 1.668 64.997 63.200 0.215 0.000 1.070 269 S HN 1.943 nan 8.310 nan 0.000 0.480 270 S N 0.731 116.415 115.700 -0.027 0.000 2.540 270 S HA 0.621 5.092 4.470 0.001 0.000 0.275 270 S C -1.320 173.288 174.600 0.014 0.000 1.123 270 S CA -0.492 57.685 58.200 -0.037 0.000 0.907 270 S CB 1.063 64.267 63.200 0.007 0.000 1.081 270 S HN 0.716 nan 8.310 nan 0.000 0.476 271 Y N 2.207 122.485 120.300 -0.036 0.000 2.467 271 Y HA 0.282 4.832 4.550 0.001 0.000 0.250 271 Y C 1.916 177.885 175.900 0.116 0.000 1.155 271 Y CA 0.117 58.250 58.100 0.056 0.000 1.249 271 Y CB 0.502 39.057 38.460 0.158 0.000 1.146 271 Y HN 0.727 nan 8.280 nan 0.000 0.524 272 S N -1.776 114.039 115.700 0.192 0.000 2.650 272 S HA 0.238 4.708 4.470 0.001 0.000 0.240 272 S C 0.391 175.059 174.600 0.113 0.000 1.007 272 S CA -0.187 58.119 58.200 0.177 0.000 0.984 272 S CB -0.276 63.016 63.200 0.152 0.000 0.910 272 S HN 0.160 nan 8.310 nan 0.000 0.509 273 T N 0.114 114.724 114.554 0.095 0.000 2.900 273 T HA 0.618 4.969 4.350 0.001 0.000 0.295 273 T C 0.057 174.792 174.700 0.058 0.000 1.044 273 T CA -0.647 61.491 62.100 0.064 0.000 0.995 273 T CB 1.319 70.214 68.868 0.045 0.000 1.072 273 T HN 0.222 nan 8.240 nan 0.000 0.473 274 T N 0.318 114.898 114.554 0.042 0.000 2.663 274 T HA 0.212 4.562 4.350 0.001 0.000 0.325 274 T C 0.472 175.182 174.700 0.017 0.000 1.059 274 T CA -0.623 61.496 62.100 0.032 0.000 1.039 274 T CB -0.655 68.227 68.868 0.024 0.000 0.996 274 T HN 0.776 nan 8.240 nan 0.000 0.539 275 T N 2.607 117.165 114.554 0.006 0.000 2.596 275 T HA 0.186 4.537 4.350 0.001 0.000 0.252 275 T C 0.045 174.723 174.700 -0.036 0.000 1.033 275 T CA 0.316 62.403 62.100 -0.021 0.000 1.215 275 T CB -0.790 68.063 68.868 -0.025 0.000 1.011 275 T HN 0.742 nan 8.240 nan 0.000 0.498 276 T N 2.856 117.379 114.554 -0.051 0.000 2.937 276 T HA 0.468 4.819 4.350 0.001 0.000 0.297 276 T C -0.272 174.364 174.700 -0.107 0.000 0.991 276 T CA -0.729 61.334 62.100 -0.063 0.000 0.990 276 T CB 1.611 70.459 68.868 -0.034 0.000 0.991 276 T HN 0.410 nan 8.240 nan 0.000 0.440 277 S N 3.149 118.753 115.700 -0.160 0.000 2.389 277 S HA 0.513 4.983 4.470 0.001 0.000 0.201 277 S C -0.672 173.731 174.600 -0.328 0.000 1.422 277 S CA -0.752 57.283 58.200 -0.276 0.000 1.216 277 S CB 0.083 63.085 63.200 -0.330 0.000 1.130 277 S HN 0.667 nan 8.310 nan 0.000 0.465 278 R N 4.133 124.476 120.500 -0.262 0.000 2.502 278 R HA 0.541 4.881 4.340 0.001 0.000 0.300 278 R C -1.693 174.636 176.300 0.049 0.000 0.984 278 R CA -0.450 55.546 56.100 -0.173 0.000 0.882 278 R CB 0.905 31.161 30.300 -0.073 0.000 1.180 278 R HN 0.518 nan 8.270 nan 0.000 0.444 279 F N 2.185 122.097 119.950 -0.063 0.000 2.508 279 F HA 0.437 4.964 4.527 0.001 0.000 0.325 279 F C 0.288 176.038 175.800 -0.082 0.000 1.090 279 F CA -1.195 56.755 58.000 -0.083 0.000 0.945 279 F CB 2.500 41.457 39.000 -0.071 0.000 1.156 279 F HN 0.515 nan 8.300 nan 0.000 0.463 280 S N 1.810 117.562 115.700 0.087 0.000 2.538 280 S HA 0.791 5.261 4.470 0.001 0.000 0.288 280 S C -1.396 173.180 174.600 -0.040 0.000 1.108 280 S CA -0.681 57.527 58.200 0.013 0.000 0.971 280 S CB 1.830 65.023 63.200 -0.011 0.000 1.041 280 S HN 0.347 nan 8.310 nan 0.000 0.483 281 V N 3.298 123.189 119.914 -0.039 0.000 2.443 281 V HA 0.464 4.585 4.120 0.001 0.000 0.293 281 V C -0.545 175.516 176.094 -0.055 0.000 1.021 281 V CA -0.578 61.678 62.300 -0.073 0.000 0.848 281 V CB 1.306 33.078 31.823 -0.084 0.000 0.998 281 V HN 0.961 nan 8.190 nan 0.000 0.424 282 Q N 2.560 122.325 119.800 -0.057 0.000 2.290 282 Q HA 0.675 5.015 4.340 0.001 0.000 0.259 282 Q C 0.390 176.361 176.000 -0.048 0.000 0.941 282 Q CA -0.192 55.586 55.803 -0.041 0.000 0.912 282 Q CB 2.311 31.032 28.738 -0.028 0.000 1.244 282 Q HN 0.934 nan 8.270 nan 0.000 0.441 283 G N 0.883 109.659 108.800 -0.040 0.000 2.932 283 G HA2 0.242 4.203 3.960 0.001 0.000 0.283 283 G HA3 0.242 4.203 3.960 0.001 0.000 0.283 283 G C -0.165 174.716 174.900 -0.030 0.000 1.336 283 G CA -0.653 44.423 45.100 -0.041 0.000 1.056 283 G HN 0.722 nan 8.290 nan 0.000 0.522 284 D N -1.245 119.138 120.400 -0.028 0.000 2.323 284 D HA 0.009 4.650 4.640 0.001 0.000 0.209 284 D C 1.606 177.895 176.300 -0.019 0.000 0.973 284 D CA 0.820 54.807 54.000 -0.022 0.000 0.874 284 D CB 0.353 41.140 40.800 -0.021 0.000 0.930 284 D HN 0.396 nan 8.370 nan 0.000 0.521 285 K N -0.298 120.090 120.400 -0.020 0.000 2.141 285 K HA 0.466 4.787 4.320 0.001 0.000 0.202 285 K C 0.669 177.260 176.600 -0.015 0.000 1.045 285 K CA 0.881 57.158 56.287 -0.016 0.000 0.971 285 K CB 0.484 32.974 32.500 -0.016 0.000 0.795 285 K HN 0.190 nan 8.250 nan 0.000 0.459 286 A N 0.173 122.983 122.820 -0.017 0.000 2.557 286 A HA 0.584 4.904 4.320 0.001 0.000 0.292 286 A C -1.627 175.947 177.584 -0.018 0.000 1.139 286 A CA -0.686 51.342 52.037 -0.015 0.000 0.665 286 A CB 1.440 20.433 19.000 -0.012 0.000 1.285 286 A HN -0.115 nan 8.150 nan 0.000 0.433 287 V N 0.762 120.667 119.914 -0.014 0.000 2.540 287 V HA 0.553 4.673 4.120 0.001 0.000 0.302 287 V C -0.778 175.309 176.094 -0.010 0.000 1.035 287 V CA -0.448 61.843 62.300 -0.015 0.000 0.873 287 V CB 1.331 33.146 31.823 -0.012 0.000 0.992 287 V HN 0.894 nan 8.190 nan 0.000 0.428 288 L N 5.896 127.112 121.223 -0.011 0.000 2.289 288 L HA 0.740 5.081 4.340 0.001 0.000 0.285 288 L C -0.892 175.983 176.870 0.009 0.000 1.049 288 L CA -0.095 54.745 54.840 -0.000 0.000 0.804 288 L CB 1.351 43.410 42.059 0.000 0.000 1.195 288 L HN 0.637 nan 8.230 nan 0.000 0.428 289 L N 6.028 127.259 121.223 0.013 0.000 2.376 289 L HA 0.608 4.949 4.340 0.001 0.000 0.275 289 L C -1.194 175.686 176.870 0.016 0.000 0.987 289 L CA -0.259 54.591 54.840 0.016 0.000 0.828 289 L CB 1.547 43.608 42.059 0.004 0.000 1.249 289 L HN 0.705 nan 8.230 nan 0.000 0.409 290 M N 4.905 124.520 119.600 0.025 0.000 2.044 290 M HA 0.431 4.911 4.480 0.001 0.000 0.333 290 M C -1.280 174.969 176.300 -0.085 0.000 1.004 290 M CA -0.275 55.018 55.300 -0.011 0.000 0.954 290 M CB 1.215 33.834 32.600 0.032 0.000 1.468 290 M HN 0.494 nan 8.290 nan 0.000 0.414 291 D N 5.402 125.756 120.400 -0.076 0.000 2.452 291 D HA 0.329 4.969 4.640 0.001 0.000 0.226 291 D C -2.758 173.503 176.300 -0.065 0.000 1.366 291 D CA -0.985 52.959 54.000 -0.093 0.000 0.986 291 D CB 2.302 43.064 40.800 -0.064 0.000 1.420 291 D HN 0.181 nan 8.370 nan 0.000 0.583 292 P HA 0.284 nan 4.420 nan 0.000 0.275 292 P C -0.072 177.119 177.300 -0.181 0.000 1.228 292 P CA -0.355 62.662 63.100 -0.139 0.000 0.786 292 P CB 1.891 33.526 31.700 -0.108 0.000 0.927 293 A N 2.943 125.565 122.820 -0.329 0.000 1.924 293 A HA 0.063 4.384 4.320 0.001 0.000 0.211 293 A C 1.400 178.793 177.584 -0.318 0.000 1.198 293 A CA 1.532 53.311 52.037 -0.430 0.000 0.657 293 A CB -0.752 17.596 19.000 -1.088 0.000 0.852 293 A HN 0.618 nan 8.150 nan 0.000 0.454 294 T N -2.526 111.807 114.554 -0.368 0.000 3.533 294 T HA 0.518 4.868 4.350 0.001 0.000 0.275 294 T C 0.478 174.991 174.700 -0.312 0.000 1.000 294 T CA 0.308 62.257 62.100 -0.252 0.000 1.015 294 T CB -0.031 68.674 68.868 -0.272 0.000 1.153 294 T HN 0.469 nan 8.240 nan 0.000 0.504 295 G N -0.203 108.447 108.800 -0.250 0.000 2.580 295 G HA2 0.465 4.426 3.960 0.001 0.000 0.278 295 G HA3 0.465 4.426 3.960 0.001 0.000 0.278 295 G C 0.193 174.974 174.900 -0.199 0.000 1.212 295 G CA -0.924 43.999 45.100 -0.294 0.000 0.939 295 G HN 0.449 nan 8.290 nan 0.000 0.513 296 Y N -0.758 119.318 120.300 -0.372 0.000 2.263 296 Y HA 0.003 4.554 4.550 0.001 0.000 0.292 296 Y C 0.464 176.115 175.900 -0.415 0.000 1.130 296 Y CA 0.311 58.160 58.100 -0.418 0.000 1.179 296 Y CB 0.035 38.022 38.460 -0.788 0.000 0.998 296 Y HN 0.384 nan 8.280 nan 0.000 0.532 297 Y N -0.765 119.707 120.300 0.285 0.000 2.528 297 Y HA 0.357 4.908 4.550 0.001 0.000 0.335 297 Y C 0.155 176.113 175.900 0.097 0.000 1.093 297 Y CA -2.658 55.554 58.100 0.186 0.000 1.134 297 Y CB 0.156 38.712 38.460 0.159 0.000 1.253 297 Y HN -0.234 nan 8.280 nan 0.000 0.478 298 Q N 2.442 122.380 119.800 0.230 0.000 2.810 298 Q HA -0.221 4.119 4.340 0.001 0.000 0.213 298 Q C -1.046 175.000 176.000 0.076 0.000 1.337 298 Q CA 0.441 56.320 55.803 0.126 0.000 0.734 298 Q CB -0.736 28.070 28.738 0.113 0.000 0.854 298 Q HN 0.590 nan 8.270 nan 0.000 0.368 299 N N 3.165 121.887 118.700 0.037 0.000 2.513 299 N HA 0.345 5.085 4.740 0.001 0.000 0.274 299 N C -0.591 174.921 175.510 0.005 0.000 1.189 299 N CA -0.211 52.838 53.050 -0.002 0.000 0.975 299 N CB 0.618 39.091 38.487 -0.023 0.000 1.157 299 N HN 0.406 nan 8.380 nan 0.000 0.465 300 L N 2.389 123.605 121.223 -0.011 0.000 2.365 300 L HA 0.588 4.928 4.340 0.001 0.000 0.273 300 L C 0.140 177.006 176.870 -0.006 0.000 1.000 300 L CA -0.677 54.161 54.840 -0.003 0.000 0.819 300 L CB 1.320 43.378 42.059 -0.003 0.000 1.284 300 L HN 0.518 nan 8.230 nan 0.000 0.418 301 I N 0.509 121.083 120.570 0.006 0.000 2.647 301 I HA 0.865 5.035 4.170 0.001 0.000 0.295 301 I C -0.290 175.833 176.117 0.010 0.000 1.078 301 I CA -0.396 60.911 61.300 0.011 0.000 1.048 301 I CB 2.419 40.433 38.000 0.024 0.000 1.239 301 I HN 0.626 nan 8.210 nan 0.000 0.421 302 S N 3.679 119.384 115.700 0.008 0.000 2.579 302 S HA 0.822 5.293 4.470 0.001 0.000 0.272 302 S C -1.101 173.502 174.600 0.005 0.000 1.141 302 S CA -0.739 57.465 58.200 0.006 0.000 0.843 302 S CB 1.975 65.177 63.200 0.003 0.000 1.122 302 S HN 0.608 nan 8.310 nan 0.000 0.468 303 V N 1.629 121.544 119.914 0.003 0.000 2.540 303 V HA 0.565 4.685 4.120 0.001 0.000 0.302 303 V C -1.060 175.033 176.094 -0.002 0.000 1.035 303 V CA -0.555 61.745 62.300 0.000 0.000 0.873 303 V CB 1.626 33.449 31.823 -0.000 0.000 0.992 303 V HN 0.935 nan 8.190 nan 0.000 0.428 304 Q N 2.283 122.081 119.800 -0.004 0.000 2.341 304 Q HA 0.624 4.964 4.340 0.001 0.000 0.268 304 Q C -0.237 175.759 176.000 -0.006 0.000 1.013 304 Q CA -0.337 55.463 55.803 -0.004 0.000 0.798 304 Q CB 2.051 30.787 28.738 -0.004 0.000 1.253 304 Q HN 0.924 nan 8.270 nan 0.000 0.457 305 T N -0.109 114.442 114.554 -0.005 0.000 2.824 305 T HA 0.738 5.089 4.350 0.001 0.000 0.282 305 T C -1.720 172.976 174.700 -0.006 0.000 0.993 305 T CA -1.670 60.426 62.100 -0.007 0.000 0.967 305 T CB 0.727 69.592 68.868 -0.006 0.000 0.960 305 T HN 0.268 nan 8.240 nan 0.000 0.441 320 P HA -0.046 nan 4.420 nan 0.000 0.246 320 P C 0.770 178.096 177.300 0.044 0.000 1.092 320 P CA 1.441 64.564 63.100 0.039 0.000 0.795 320 P CB 0.206 31.927 31.700 0.034 0.000 0.700 321 A N 3.082 125.929 122.820 0.045 0.000 2.596 321 A HA -0.274 4.046 4.320 0.001 0.000 0.309 321 A C 0.875 178.492 177.584 0.054 0.000 1.501 321 A CA 1.606 53.671 52.037 0.047 0.000 0.888 321 A CB -1.998 17.025 19.000 0.039 0.000 0.983 321 A HN 0.687 nan 8.150 nan 0.000 0.432 322 N N -0.826 117.910 118.700 0.060 0.000 2.636 322 N HA 0.226 4.966 4.740 0.001 0.000 0.287 322 N C -0.457 175.095 175.510 0.069 0.000 1.817 322 N CA 0.177 53.268 53.050 0.068 0.000 0.842 322 N CB 0.145 38.673 38.487 0.069 0.000 1.353 322 N HN 0.697 nan 8.380 nan 0.000 0.500 323 N N 0.039 118.786 118.700 0.078 0.000 2.454 323 N HA -0.081 4.660 4.740 0.001 0.000 0.254 323 N C 1.424 176.958 175.510 0.039 0.000 1.228 323 N CA -0.057 53.040 53.050 0.078 0.000 0.900 323 N CB 0.751 39.328 38.487 0.150 0.000 1.089 323 N HN 0.371 nan 8.380 nan 0.000 0.449 324 Q N 1.268 121.029 119.800 -0.065 0.000 2.082 324 Q HA -0.326 4.014 4.340 0.001 0.000 0.211 324 Q C 0.964 176.898 176.000 -0.109 0.000 1.002 324 Q CA 1.799 57.530 55.803 -0.121 0.000 0.868 324 Q CB -0.766 27.788 28.738 -0.307 0.000 0.931 324 Q HN 0.676 nan 8.270 nan 0.000 0.414 325 F N 1.997 121.973 119.950 0.042 0.000 2.043 325 F HA -0.232 4.296 4.527 0.001 0.000 0.297 325 F C 2.833 178.562 175.800 -0.118 0.000 1.121 325 F CA 1.532 59.501 58.000 -0.050 0.000 1.199 325 F CB -1.042 37.891 39.000 -0.112 0.000 0.968 325 F HN 0.053 nan 8.300 nan 0.000 0.478 326 S N 0.232 115.997 115.700 0.108 0.000 2.354 326 S HA -0.248 4.222 4.470 0.001 0.000 0.219 326 S C 2.373 176.970 174.600 -0.006 0.000 1.035 326 S CA 1.334 59.537 58.200 0.005 0.000 1.037 326 S CB -1.113 62.115 63.200 0.046 0.000 0.956 326 S HN 0.393 nan 8.310 nan 0.000 0.428 327 A N 1.040 123.881 122.820 0.036 0.000 1.997 327 A HA -0.283 4.037 4.320 0.001 0.000 0.221 327 A C 2.100 179.629 177.584 -0.091 0.000 1.172 327 A CA 2.093 54.159 52.037 0.049 0.000 0.645 327 A CB -0.737 18.342 19.000 0.132 0.000 0.813 327 A HN 0.626 nan 8.150 nan 0.000 0.454 328 Q N -0.554 119.147 119.800 -0.166 0.000 2.020 328 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 328 Q C 2.063 177.905 176.000 -0.264 0.000 0.974 328 Q CA 1.301 56.837 55.803 -0.444 0.000 0.829 328 Q CB -0.196 28.436 28.738 -0.176 0.000 0.894 328 Q HN 0.696 nan 8.270 nan 0.000 0.433 329 L N 0.841 121.969 121.223 -0.159 0.000 1.989 329 L HA -0.218 4.122 4.340 0.001 0.000 0.211 329 L C 2.002 178.914 176.870 0.070 0.000 1.071 329 L CA 1.344 56.114 54.840 -0.115 0.000 0.749 329 L CB -0.486 41.339 42.059 -0.389 0.000 0.890 329 L HN 0.205 nan 8.230 nan 0.000 0.431 330 D N -1.520 118.906 120.400 0.043 0.000 2.351 330 D HA -0.180 4.460 4.640 0.001 0.000 0.216 330 D C 1.979 178.269 176.300 -0.017 0.000 0.968 330 D CA 0.732 54.784 54.000 0.086 0.000 0.899 330 D CB -0.141 40.749 40.800 0.150 0.000 0.907 330 D HN 0.357 nan 8.370 nan 0.000 0.514 331 H N 0.021 118.992 119.070 -0.166 0.000 2.403 331 H HA -0.036 4.520 4.556 0.001 0.000 0.298 331 H C 1.995 177.189 175.328 -0.225 0.000 1.059 331 H CA 0.574 56.496 56.048 -0.209 0.000 1.363 331 H CB 0.127 29.640 29.762 -0.416 0.000 1.410 331 H HN 0.108 nan 8.280 nan 0.000 0.528 332 L N 1.170 122.277 121.223 -0.192 0.000 2.109 332 L HA 0.028 4.369 4.340 0.001 0.000 0.207 332 L C 2.587 179.062 176.870 -0.658 0.000 1.086 332 L CA 1.818 56.499 54.840 -0.266 0.000 0.760 332 L CB -1.130 40.905 42.059 -0.040 0.000 0.910 332 L HN 0.246 nan 8.230 nan 0.000 0.437 333 A N -0.172 122.113 122.820 -0.892 0.000 1.834 333 A HA -0.282 4.039 4.320 0.001 0.000 0.216 333 A C 2.133 179.234 177.584 -0.805 0.000 1.203 333 A CA 2.054 53.213 52.037 -1.463 0.000 0.621 333 A CB -1.002 17.502 19.000 -0.826 0.000 0.841 333 A HN 0.567 nan 8.150 nan 0.000 0.446 334 E N -0.336 119.534 120.200 -0.550 0.000 2.114 334 E HA -0.206 4.144 4.350 0.001 0.000 0.199 334 E C 2.254 178.629 176.600 -0.375 0.000 1.008 334 E CA 1.228 57.364 56.400 -0.440 0.000 0.810 334 E CB -0.385 29.108 29.700 -0.345 0.000 0.739 334 E HN 0.629 nan 8.360 nan 0.000 0.456 335 A N 0.759 123.324 122.820 -0.425 0.000 1.892 335 A HA -0.211 4.109 4.320 0.001 0.000 0.218 335 A C 2.516 179.951 177.584 -0.247 0.000 1.188 335 A CA 1.686 53.530 52.037 -0.321 0.000 0.631 335 A CB -0.788 18.023 19.000 -0.315 0.000 0.822 335 A HN 0.145 nan 8.150 nan 0.000 0.447 336 V N 0.263 119.980 119.914 -0.329 0.000 2.270 336 V HA -0.236 3.885 4.120 0.001 0.000 0.245 336 V C 2.268 178.276 176.094 -0.145 0.000 1.043 336 V CA 1.894 64.042 62.300 -0.253 0.000 1.014 336 V CB -0.724 30.888 31.823 -0.352 0.000 0.645 336 V HN 0.585 nan 8.190 nan 0.000 0.447 337 I N 1.313 121.772 120.570 -0.185 0.000 3.102 337 I HA -0.179 3.992 4.170 0.001 0.000 0.278 337 I C 1.045 177.097 176.117 -0.109 0.000 1.316 337 I CA 1.117 62.340 61.300 -0.128 0.000 1.425 337 I CB -0.393 37.491 38.000 -0.193 0.000 1.073 337 I HN 0.462 nan 8.210 nan 0.000 0.503 338 N N -0.100 118.531 118.700 -0.114 0.000 2.142 338 N HA 0.053 4.793 4.740 0.001 0.000 0.233 338 N C 0.823 176.299 175.510 -0.057 0.000 1.335 338 N CA 0.849 53.850 53.050 -0.082 0.000 0.837 338 N CB -0.113 38.316 38.487 -0.097 0.000 1.238 338 N HN 0.343 nan 8.380 nan 0.000 0.501 339 N N 0.704 119.375 118.700 -0.049 0.000 2.717 339 N HA -0.254 4.487 4.740 0.001 0.000 0.248 339 N C 0.254 175.750 175.510 -0.025 0.000 1.099 339 N CA 1.644 54.683 53.050 -0.020 0.000 0.843 339 N CB -1.465 37.019 38.487 -0.004 0.000 1.155 339 N HN 0.059 nan 8.380 nan 0.000 0.580 340 K N 0.702 121.072 120.400 -0.051 0.000 2.202 340 K HA 0.422 4.742 4.320 0.001 0.000 0.264 340 K C -2.241 174.338 176.600 -0.035 0.000 1.010 340 K CA -1.921 54.340 56.287 -0.042 0.000 0.940 340 K CB 0.858 33.324 32.500 -0.058 0.000 0.983 340 K HN 0.480 nan 8.250 nan 0.000 0.475 341 P HA 0.048 nan 4.420 nan 0.000 0.275 341 P C -0.033 177.298 177.300 0.051 0.000 1.228 341 P CA -0.390 62.726 63.100 0.027 0.000 0.786 341 P CB 0.885 32.605 31.700 0.034 0.000 0.927 342 V N 4.221 124.194 119.914 0.097 0.000 2.834 342 V HA 0.111 4.232 4.120 0.001 0.000 0.301 342 V C 2.192 178.480 176.094 0.323 0.000 1.066 342 V CA -0.232 62.203 62.300 0.224 0.000 1.052 342 V CB 0.622 32.569 31.823 0.208 0.000 1.021 342 V HN 0.609 nan 8.190 nan 0.000 0.480 343 R N 2.464 123.291 120.500 0.545 0.000 2.115 343 R HA 0.013 4.354 4.340 0.001 0.000 0.230 343 R C 0.541 176.996 176.300 0.258 0.000 1.111 343 R CA 1.370 57.640 56.100 0.284 0.000 0.976 343 R CB 0.074 30.459 30.300 0.142 0.000 0.870 343 R HN 0.715 nan 8.270 nan 0.000 0.445 344 S N 2.792 118.710 115.700 0.364 0.000 2.252 344 S HA 0.326 4.796 4.470 0.001 0.000 0.180 344 S C -2.466 172.314 174.600 0.300 0.000 1.534 344 S CA -1.293 57.139 58.200 0.386 0.000 1.141 344 S CB 1.673 65.173 63.200 0.500 0.000 1.122 344 S HN 0.251 nan 8.310 nan 0.000 0.475 345 P HA 0.208 nan 4.420 nan 0.000 0.274 345 P C 1.007 178.430 177.300 0.205 0.000 1.256 345 P CA -0.299 62.920 63.100 0.199 0.000 0.795 345 P CB 0.651 32.447 31.700 0.159 0.000 1.038 346 G N 0.487 109.390 108.800 0.172 0.000 2.559 346 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 346 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 346 G C 1.164 176.156 174.900 0.154 0.000 1.126 346 G CA 0.420 45.615 45.100 0.159 0.000 0.778 346 G HN 0.433 nan 8.290 nan 0.000 0.543 347 E N 0.227 120.529 120.200 0.170 0.000 2.107 347 E HA -0.004 4.346 4.350 0.001 0.000 0.191 347 E C 2.215 178.963 176.600 0.248 0.000 0.982 347 E CA 1.049 57.572 56.400 0.205 0.000 0.809 347 E CB -0.042 29.788 29.700 0.217 0.000 0.756 347 E HN 0.539 nan 8.360 nan 0.000 0.459 348 E N 0.018 120.368 120.200 0.250 0.000 2.107 348 E HA -0.067 4.284 4.350 0.001 0.000 0.191 348 E C 2.046 178.749 176.600 0.172 0.000 0.982 348 E CA 1.450 57.971 56.400 0.201 0.000 0.809 348 E CB -0.568 29.276 29.700 0.239 0.000 0.756 348 E HN 0.210 nan 8.360 nan 0.000 0.459 349 G N 0.503 109.463 108.800 0.268 0.000 2.443 349 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 349 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 349 G C 1.614 176.593 174.900 0.131 0.000 1.131 349 G CA 0.848 46.111 45.100 0.271 0.000 0.775 349 G HN 0.343 nan 8.290 nan 0.000 0.547 350 M N -0.262 119.388 119.600 0.084 0.000 2.156 350 M HA -0.004 4.477 4.480 0.001 0.000 0.264 350 M C 2.624 178.902 176.300 -0.037 0.000 1.067 350 M CA 1.795 57.111 55.300 0.026 0.000 1.131 350 M CB -0.025 32.593 32.600 0.031 0.000 1.368 350 M HN 0.288 nan 8.290 nan 0.000 0.416 351 Q N 1.052 120.781 119.800 -0.118 0.000 2.077 351 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 351 Q C 1.310 177.258 176.000 -0.088 0.000 0.989 351 Q CA 2.575 58.227 55.803 -0.251 0.000 0.853 351 Q CB -0.475 27.723 28.738 -0.900 0.000 0.907 351 Q HN 0.514 nan 8.270 nan 0.000 0.418 352 D N -0.978 119.389 120.400 -0.055 0.000 2.084 352 D HA -0.123 4.518 4.640 0.001 0.000 0.194 352 D C 1.929 178.215 176.300 -0.024 0.000 0.990 352 D CA 1.541 55.529 54.000 -0.020 0.000 0.826 352 D CB -0.290 40.547 40.800 0.062 0.000 0.971 352 D HN 0.188 nan 8.370 nan 0.000 0.453 353 V N 0.761 120.675 119.914 -0.001 0.000 2.332 353 V HA -0.249 3.872 4.120 0.001 0.000 0.248 353 V C 2.559 178.642 176.094 -0.019 0.000 1.055 353 V CA 1.732 64.026 62.300 -0.010 0.000 1.038 353 V CB -0.409 31.418 31.823 0.008 0.000 0.651 353 V HN 0.146 nan 8.190 nan 0.000 0.450 354 R N -0.489 119.997 120.500 -0.023 0.000 2.075 354 R HA -0.099 4.241 4.340 0.001 0.000 0.232 354 R C 2.305 178.688 176.300 0.138 0.000 1.126 354 R CA 1.436 57.514 56.100 -0.037 0.000 0.963 354 R CB -0.233 29.941 30.300 -0.210 0.000 0.858 354 R HN 0.448 nan 8.270 nan 0.000 0.435 355 L N 0.350 121.676 121.223 0.172 0.000 2.046 355 L HA -0.185 4.155 4.340 0.001 0.000 0.208 355 L C 2.361 179.187 176.870 -0.074 0.000 1.077 355 L CA 1.252 56.156 54.840 0.106 0.000 0.747 355 L CB -0.354 41.696 42.059 -0.015 0.000 0.896 355 L HN 0.259 nan 8.230 nan 0.000 0.432 356 I N -0.109 120.365 120.570 -0.159 0.000 2.423 356 I HA -0.333 3.837 4.170 0.001 0.000 0.254 356 I C 3.179 179.137 176.117 -0.265 0.000 1.151 356 I CA 1.498 62.595 61.300 -0.339 0.000 1.421 356 I CB -0.720 37.103 38.000 -0.294 0.000 1.079 356 I HN 0.410 nan 8.210 nan 0.000 0.431 357 Q N 0.891 120.667 119.800 -0.040 0.000 2.020 357 Q HA -0.071 4.270 4.340 0.001 0.000 0.198 357 Q C 2.514 178.562 176.000 0.080 0.000 0.974 357 Q CA 1.535 57.386 55.803 0.079 0.000 0.829 357 Q CB -1.093 27.682 28.738 0.063 0.000 0.894 357 Q HN 0.588 nan 8.270 nan 0.000 0.433 358 A N 0.756 123.627 122.820 0.085 0.000 1.892 358 A HA -0.135 4.186 4.320 0.001 0.000 0.218 358 A C 2.379 179.981 177.584 0.030 0.000 1.188 358 A CA 1.730 53.828 52.037 0.101 0.000 0.631 358 A CB -0.595 18.498 19.000 0.155 0.000 0.822 358 A HN 0.658 nan 8.150 nan 0.000 0.447 359 I N -2.042 118.483 120.570 -0.074 0.000 2.226 359 I HA -0.274 3.896 4.170 0.001 0.000 0.245 359 I C 2.366 178.469 176.117 -0.023 0.000 1.100 359 I CA 1.392 62.622 61.300 -0.117 0.000 1.374 359 I CB -0.398 37.394 38.000 -0.347 0.000 1.057 359 I HN 0.375 nan 8.210 nan 0.000 0.413 360 Y N 0.758 121.042 120.300 -0.026 0.000 2.242 360 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 360 Y C 2.571 178.476 175.900 0.009 0.000 1.137 360 Y CA 1.053 59.144 58.100 -0.015 0.000 1.181 360 Y CB -0.679 37.766 38.460 -0.025 0.000 0.989 360 Y HN 0.241 nan 8.280 nan 0.000 0.527 361 E N -0.131 120.174 120.200 0.176 0.000 2.051 361 E HA -0.215 4.135 4.350 0.001 0.000 0.192 361 E C 2.395 179.055 176.600 0.101 0.000 0.991 361 E CA 1.097 57.567 56.400 0.116 0.000 0.799 361 E CB -0.129 29.629 29.700 0.097 0.000 0.748 361 E HN 0.369 nan 8.360 nan 0.000 0.449 362 A N 1.265 124.142 122.820 0.095 0.000 1.883 362 A HA -0.166 4.154 4.320 0.001 0.000 0.217 362 A C 2.402 180.055 177.584 0.115 0.000 1.186 362 A CA 2.047 54.139 52.037 0.091 0.000 0.624 362 A CB -0.864 18.184 19.000 0.079 0.000 0.822 362 A HN 0.415 nan 8.150 nan 0.000 0.444 363 A N -0.512 122.390 122.820 0.135 0.000 1.972 363 A HA -0.167 4.154 4.320 0.001 0.000 0.219 363 A C 2.241 179.896 177.584 0.117 0.000 1.169 363 A CA 1.814 53.938 52.037 0.145 0.000 0.635 363 A CB -0.456 18.631 19.000 0.144 0.000 0.810 363 A HN 0.603 nan 8.150 nan 0.000 0.446 364 R N -0.430 120.131 120.500 0.101 0.000 2.062 364 R HA -0.106 4.234 4.340 0.001 0.000 0.229 364 R C 2.341 178.685 176.300 0.074 0.000 1.128 364 R CA 2.120 58.264 56.100 0.073 0.000 0.960 364 R CB -0.450 29.884 30.300 0.058 0.000 0.855 364 R HN 0.605 nan 8.270 nan 0.000 0.432 365 T N -3.708 110.892 114.554 0.076 0.000 2.978 365 T HA 0.165 4.515 4.350 0.001 0.000 0.262 365 T C 1.465 176.210 174.700 0.074 0.000 1.063 365 T CA 0.860 63.000 62.100 0.066 0.000 1.140 365 T CB 0.255 69.158 68.868 0.058 0.000 0.886 365 T HN 0.472 nan 8.240 nan 0.000 0.470 366 G N 0.928 109.784 108.800 0.092 0.000 2.176 366 G HA2 -0.008 3.952 3.960 0.001 0.000 0.253 366 G HA3 -0.008 3.952 3.960 0.001 0.000 0.253 366 G C 0.279 175.219 174.900 0.068 0.000 0.979 366 G CA 0.505 45.663 45.100 0.096 0.000 0.641 366 G HN 1.013 nan 8.290 nan 0.000 0.530 367 R N 0.638 121.173 120.500 0.059 0.000 2.758 367 R HA 0.932 5.273 4.340 0.001 0.000 0.265 367 R C -2.145 174.179 176.300 0.039 0.000 1.016 367 R CA -1.063 55.062 56.100 0.042 0.000 1.040 367 R CB 0.275 30.596 30.300 0.035 0.000 1.152 367 R HN 0.314 nan 8.270 nan 0.000 0.503 368 P HA 0.421 nan 4.420 nan 0.000 0.274 368 P C -0.906 176.402 177.300 0.013 0.000 1.256 368 P CA -0.295 62.814 63.100 0.015 0.000 0.795 368 P CB 1.057 32.756 31.700 -0.002 0.000 1.038 369 V N 1.617 121.532 119.914 0.001 0.000 2.577 369 V HA 0.242 4.362 4.120 0.001 0.000 0.303 369 V C 0.319 176.392 176.094 -0.036 0.000 1.042 369 V CA -0.852 61.453 62.300 0.008 0.000 0.872 369 V CB 1.477 33.321 31.823 0.035 0.000 0.998 369 V HN 0.605 nan 8.190 nan 0.000 0.423 370 N N 2.725 121.410 118.700 -0.024 0.000 2.513 370 N HA 0.128 4.868 4.740 0.001 0.000 0.268 370 N C 0.673 176.099 175.510 -0.140 0.000 1.180 370 N CA 0.772 53.778 53.050 -0.074 0.000 0.948 370 N CB 1.705 40.180 38.487 -0.020 0.000 1.083 370 N HN 0.900 nan 8.380 nan 0.000 0.455 371 T N -1.325 112.999 114.554 -0.383 0.000 3.209 371 T HA 0.057 4.408 4.350 0.001 0.000 0.295 371 T C 0.076 174.093 174.700 -1.137 0.000 0.977 371 T CA -0.512 60.987 62.100 -1.002 0.000 0.922 371 T CB -0.066 68.209 68.868 -0.988 0.000 1.152 371 T HN 0.296 nan 8.240 nan 0.000 0.527 372 D N 2.488 122.585 120.400 -0.505 0.000 2.600 372 D HA 0.139 4.779 4.640 0.001 0.000 0.226 372 D C -0.191 176.039 176.300 -0.116 0.000 1.119 372 D CA -0.726 53.083 54.000 -0.319 0.000 1.051 372 D CB -0.485 40.219 40.800 -0.160 0.000 1.106 372 D HN 0.728 nan 8.370 nan 0.000 0.491 373 W N 1.626 122.946 121.300 0.034 0.000 2.616 373 W HA 0.512 5.172 4.660 0.001 0.000 0.419 373 W C 1.071 177.632 176.519 0.069 0.000 0.835 373 W CA -1.357 56.015 57.345 0.045 0.000 2.483 373 W CB -0.794 28.692 29.460 0.042 0.000 1.289 373 W HN 0.228 nan 8.180 nan 0.000 0.755 374 G N 0.721 109.658 108.800 0.230 0.000 2.212 374 G HA2 -0.441 3.520 3.960 0.001 0.000 0.267 374 G HA3 -0.441 3.520 3.960 0.001 0.000 0.267 374 G C 0.204 175.243 174.900 0.233 0.000 1.002 374 G CA 0.592 45.805 45.100 0.188 0.000 0.729 374 G HN 0.662 nan 8.290 nan 0.000 0.517 375 Y N -0.209 120.264 120.300 0.288 0.000 2.652 375 Y HA 0.368 4.919 4.550 0.001 0.000 0.344 375 Y C 0.378 176.362 175.900 0.140 0.000 1.254 375 Y CA 0.504 58.753 58.100 0.248 0.000 1.480 375 Y CB 0.950 39.616 38.460 0.343 0.000 1.345 375 Y HN 0.582 nan 8.280 nan 0.000 0.617 376 V N 7.492 126.771 119.914 -1.059 0.000 2.655 376 V HA 0.406 4.526 4.120 0.001 0.000 0.301 376 V C -1.032 174.529 176.094 -0.888 0.000 1.082 376 V CA -1.058 60.827 62.300 -0.693 0.000 0.899 376 V CB 1.431 33.076 31.823 -0.297 0.000 1.014 376 V HN 0.828 nan 8.190 nan 0.000 0.429 377 R N 4.549 124.718 120.500 -0.551 0.000 2.402 377 R HA 0.284 4.625 4.340 0.001 0.000 0.331 377 R C 0.382 176.500 176.300 -0.304 0.000 1.040 377 R CA 0.640 56.477 56.100 -0.438 0.000 0.980 377 R CB 0.620 30.416 30.300 -0.838 0.000 0.967 377 R HN 1.019 nan 8.270 nan 0.000 0.440 378 Q N 1.295 120.970 119.800 -0.208 0.000 2.281 378 Q HA 0.383 4.723 4.340 0.001 0.000 0.267 378 Q C 1.239 177.181 176.000 -0.097 0.000 1.053 378 Q CA 0.237 55.967 55.803 -0.122 0.000 0.905 378 Q CB 0.471 29.170 28.738 -0.066 0.000 1.195 378 Q HN 0.855 nan 8.270 nan 0.000 0.398 379 G N 0.597 109.346 108.800 -0.085 0.000 2.234 379 G HA2 0.231 4.192 3.960 0.001 0.000 0.235 379 G HA3 0.231 4.192 3.960 0.001 0.000 0.235 379 G C 1.206 176.057 174.900 -0.083 0.000 0.997 379 G CA 0.767 45.831 45.100 -0.059 0.000 0.623 379 G HN 2.695 nan 8.290 nan 0.000 0.514 380 G N -1.520 107.184 108.800 -0.160 0.000 2.396 380 G HA2 0.336 4.296 3.960 0.001 0.000 0.254 380 G HA3 0.336 4.296 3.960 0.001 0.000 0.254 380 G C -0.417 174.289 174.900 -0.323 0.000 1.248 380 G CA 0.014 45.021 45.100 -0.154 0.000 1.033 380 G HN 1.184 nan 8.290 nan 0.000 0.502 381 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 381 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 381 Y CA 0.000 58.020 58.100 -0.134 0.000 1.940 381 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758