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 2uzy_1_A DATA FIRST_RESID 35 DATA SEQUENCE METITVPTPI KQIFSDDAFA ETIKDNLKKK SVTDAVTQNE LNSIDQIIAN DATA SEQUENCE NSDIKSVQGI QYLPNVTKLF LNGNKLTDIK PLANLKNLGW LFLDENKVKD DATA SEQUENCE LSSLKDLKKL KSLSLEHNGI SDINGLVHLP QLESLYLGNN KITDITVLSR DATA SEQUENCE LTKLDTLSLE DNQISDIVPL AGLTKLQNLY LSKNHISDLR ALAGLKNLDV DATA SEQUENCE LELFSQECLN KPINHQSNLV VPNTVKNTDG SLVTPEIISD DGDYEKPNVK DATA SEQUENCE WHLPEFTNEV SFIFYQPVTI GKAKARFHGR VTQPLK 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.272 176.300 -0.047 0.000 1.140 35 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 35 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 36 E N 1.850 121.986 120.200 -0.108 0.000 2.129 36 E HA 0.373 4.723 4.350 0.000 0.000 0.283 36 E C -0.474 176.165 176.600 0.064 0.000 1.080 36 E CA 0.239 56.531 56.400 -0.181 0.000 0.867 36 E CB 0.837 30.146 29.700 -0.652 0.000 1.056 36 E HN 0.220 nan 8.360 nan 0.000 0.404 37 T N 3.107 117.785 114.554 0.206 0.000 2.965 37 T HA 0.407 4.757 4.350 0.000 0.000 0.306 37 T C -0.034 174.771 174.700 0.176 0.000 0.991 37 T CA -0.868 61.360 62.100 0.212 0.000 1.001 37 T CB -0.159 68.765 68.868 0.093 0.000 0.984 37 T HN 0.439 nan 8.240 nan 0.000 0.446 38 I N 4.132 124.758 120.570 0.092 0.000 2.494 38 I HA 0.342 4.512 4.170 0.000 0.000 0.289 38 I C 1.363 177.459 176.117 -0.034 0.000 1.106 38 I CA -0.335 60.923 61.300 -0.070 0.000 1.369 38 I CB 0.763 38.595 38.000 -0.279 0.000 1.410 38 I HN 0.651 nan 8.210 nan 0.000 0.523 39 T N 2.786 117.328 114.554 -0.020 0.000 3.043 39 T HA 0.105 4.455 4.350 0.000 0.000 0.263 39 T C 0.732 175.417 174.700 -0.026 0.000 1.094 39 T CA 0.456 62.549 62.100 -0.013 0.000 1.127 39 T CB -0.264 68.602 68.868 -0.003 0.000 0.905 39 T HN 0.597 nan 8.240 nan 0.000 0.490 40 V N -1.015 118.874 119.914 -0.041 0.000 2.581 40 V HA 0.640 4.760 4.120 0.000 0.000 0.303 40 V C -3.088 172.971 176.094 -0.059 0.000 1.041 40 V CA -3.382 58.893 62.300 -0.043 0.000 0.907 40 V CB 1.168 32.968 31.823 -0.039 0.000 0.994 40 V HN -0.130 nan 8.190 nan 0.000 0.442 41 P HA 0.223 nan 4.420 nan 0.000 0.257 41 P C -0.297 176.965 177.300 -0.063 0.000 1.189 41 P CA 0.824 63.893 63.100 -0.052 0.000 0.780 41 P CB 0.045 31.724 31.700 -0.035 0.000 0.772 42 T N 5.551 120.053 114.554 -0.087 0.000 2.861 42 T HA 0.443 4.793 4.350 0.000 0.000 0.287 42 T C -2.547 172.099 174.700 -0.090 0.000 1.003 42 T CA -1.854 60.187 62.100 -0.098 0.000 0.977 42 T CB 1.420 70.200 68.868 -0.147 0.000 0.996 42 T HN 0.051 nan 8.240 nan 0.000 0.448 43 P HA 0.205 nan 4.420 nan 0.000 0.269 43 P C 0.726 177.996 177.300 -0.051 0.000 1.217 43 P CA -0.128 62.946 63.100 -0.044 0.000 0.783 43 P CB 0.506 32.188 31.700 -0.030 0.000 0.898 44 I N 1.092 121.659 120.570 -0.005 0.000 2.546 44 I HA -0.179 3.991 4.170 0.000 0.000 0.255 44 I C 2.232 178.401 176.117 0.087 0.000 1.163 44 I CA 1.131 62.465 61.300 0.058 0.000 1.457 44 I CB -0.526 37.544 38.000 0.117 0.000 1.092 44 I HN 0.466 nan 8.210 nan 0.000 0.434 45 K N 1.546 121.974 120.400 0.047 0.000 2.097 45 K HA -0.215 4.105 4.320 0.000 0.000 0.206 45 K C 1.959 178.577 176.600 0.029 0.000 1.049 45 K CA 1.543 57.862 56.287 0.053 0.000 0.933 45 K CB 0.024 32.542 32.500 0.030 0.000 0.717 45 K HN 0.424 nan 8.250 nan 0.000 0.442 46 Q N 0.130 119.915 119.800 -0.025 0.000 2.163 46 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 46 Q C 2.122 178.055 176.000 -0.111 0.000 0.954 46 Q CA 0.621 56.392 55.803 -0.053 0.000 0.851 46 Q CB 0.105 28.802 28.738 -0.069 0.000 0.928 46 Q HN 0.282 nan 8.270 nan 0.000 0.459 47 I N 0.489 120.921 120.570 -0.231 0.000 2.090 47 I HA -0.174 3.996 4.170 0.000 0.000 0.236 47 I C 0.779 176.645 176.117 -0.418 0.000 1.064 47 I CA 1.319 62.326 61.300 -0.488 0.000 1.324 47 I CB -0.935 36.518 38.000 -0.911 0.000 1.044 47 I HN 0.017 nan 8.210 nan 0.000 0.399 48 F N 1.696 121.679 119.950 0.055 0.000 2.390 48 F HA 0.183 4.710 4.527 0.000 0.000 0.361 48 F C 1.774 177.635 175.800 0.103 0.000 1.124 48 F CA -0.489 57.589 58.000 0.130 0.000 1.149 48 F CB 0.432 39.508 39.000 0.128 0.000 1.160 48 F HN -0.006 nan 8.300 nan 0.000 0.501 49 S N -0.198 115.641 115.700 0.233 0.000 2.402 49 S HA -0.174 4.296 4.470 0.000 0.000 0.229 49 S C 0.490 175.184 174.600 0.157 0.000 1.021 49 S CA 0.540 58.830 58.200 0.149 0.000 0.974 49 S CB -0.399 62.866 63.200 0.108 0.000 0.800 49 S HN 0.618 nan 8.310 nan 0.000 0.484 50 D N 1.759 122.284 120.400 0.209 0.000 2.343 50 D HA 0.202 4.842 4.640 0.000 0.000 0.255 50 D C 0.707 177.107 176.300 0.167 0.000 1.187 50 D CA -0.188 53.915 54.000 0.172 0.000 0.875 50 D CB 0.835 41.743 40.800 0.180 0.000 1.136 50 D HN -0.036 nan 8.370 nan 0.000 0.469 51 D N 3.394 123.860 120.400 0.111 0.000 2.116 51 D HA -0.231 4.409 4.640 0.000 0.000 0.193 51 D C 1.725 178.072 176.300 0.079 0.000 0.998 51 D CA 1.797 55.847 54.000 0.084 0.000 0.836 51 D CB -0.063 40.771 40.800 0.058 0.000 0.951 51 D HN 0.503 nan 8.370 nan 0.000 0.449 52 A N -0.179 122.694 122.820 0.089 0.000 1.851 52 A HA -0.176 4.144 4.320 0.000 0.000 0.216 52 A C 2.251 179.899 177.584 0.106 0.000 1.195 52 A CA 1.474 53.561 52.037 0.084 0.000 0.622 52 A CB -1.305 17.747 19.000 0.086 0.000 0.831 52 A HN 0.367 nan 8.150 nan 0.000 0.444 53 F N 0.984 120.914 119.950 -0.033 0.000 2.269 53 F HA -0.023 4.504 4.527 0.000 0.000 0.301 53 F C 2.424 178.096 175.800 -0.214 0.000 1.082 53 F CA 0.588 58.521 58.000 -0.111 0.000 1.360 53 F CB -0.479 38.467 39.000 -0.089 0.000 1.041 53 F HN 0.251 nan 8.300 nan 0.000 0.512 54 A N -0.150 122.603 122.820 -0.112 0.000 1.873 54 A HA -0.196 4.124 4.320 0.000 0.000 0.215 54 A C 2.115 179.599 177.584 -0.166 0.000 1.186 54 A CA 1.656 53.616 52.037 -0.129 0.000 0.616 54 A CB -0.906 18.159 19.000 0.108 0.000 0.823 54 A HN 0.391 nan 8.150 nan 0.000 0.442 55 E N -0.141 120.007 120.200 -0.086 0.000 2.118 55 E HA -0.134 4.217 4.350 0.000 0.000 0.195 55 E C 1.971 178.500 176.600 -0.119 0.000 0.992 55 E CA 2.037 58.394 56.400 -0.071 0.000 0.804 55 E CB -0.559 29.125 29.700 -0.027 0.000 0.741 55 E HN 0.547 nan 8.360 nan 0.000 0.458 56 T N 1.482 115.938 114.554 -0.164 0.000 2.635 56 T HA -0.177 4.174 4.350 0.000 0.000 0.267 56 T C 1.753 176.301 174.700 -0.253 0.000 1.040 56 T CA 1.753 63.748 62.100 -0.175 0.000 1.156 56 T CB -0.270 68.508 68.868 -0.149 0.000 0.863 56 T HN 0.168 nan 8.240 nan 0.000 0.430 57 I N 1.288 121.576 120.570 -0.469 0.000 2.286 57 I HA -0.112 4.058 4.170 0.000 0.000 0.248 57 I C 2.483 178.490 176.117 -0.183 0.000 1.115 57 I CA 1.209 62.264 61.300 -0.410 0.000 1.392 57 I CB -1.188 36.420 38.000 -0.653 0.000 1.065 57 I HN 0.196 nan 8.210 nan 0.000 0.418 58 K N 1.547 121.861 120.400 -0.144 0.000 2.009 58 K HA -0.218 4.102 4.320 0.000 0.000 0.210 58 K C 1.589 178.156 176.600 -0.054 0.000 1.049 58 K CA 1.886 58.133 56.287 -0.067 0.000 0.929 58 K CB -0.276 32.195 32.500 -0.047 0.000 0.714 58 K HN 0.242 nan 8.250 nan 0.000 0.440 59 D N 0.470 120.834 120.400 -0.060 0.000 2.144 59 D HA -0.148 4.492 4.640 0.000 0.000 0.199 59 D C 1.743 178.020 176.300 -0.037 0.000 0.984 59 D CA 0.876 54.852 54.000 -0.041 0.000 0.834 59 D CB -0.492 40.285 40.800 -0.038 0.000 0.955 59 D HN 0.268 nan 8.370 nan 0.000 0.465 60 N N 0.408 119.076 118.700 -0.053 0.000 2.104 60 N HA -0.113 4.627 4.740 0.000 0.000 0.190 60 N C 1.236 176.732 175.510 -0.023 0.000 1.024 60 N CA 0.811 53.839 53.050 -0.037 0.000 0.853 60 N CB -0.173 38.281 38.487 -0.056 0.000 1.008 60 N HN 0.164 nan 8.380 nan 0.000 0.424 61 L N 0.067 121.274 121.223 -0.028 0.000 2.653 61 L HA 0.234 4.574 4.340 0.000 0.000 0.232 61 L C 0.244 177.108 176.870 -0.010 0.000 1.169 61 L CA -0.011 54.821 54.840 -0.013 0.000 0.951 61 L CB -0.194 41.861 42.059 -0.008 0.000 1.181 61 L HN 0.094 nan 8.230 nan 0.000 0.460 62 K N -1.398 118.994 120.400 -0.013 0.000 3.193 62 K HA -0.173 4.147 4.320 0.000 0.000 0.294 62 K C 0.193 176.787 176.600 -0.010 0.000 1.185 62 K CA 0.770 57.051 56.287 -0.010 0.000 0.866 62 K CB -1.029 31.467 32.500 -0.006 0.000 1.227 62 K HN 0.165 nan 8.250 nan 0.000 0.467 63 K N 1.165 121.558 120.400 -0.012 0.000 2.187 63 K HA 0.067 4.387 4.320 0.000 0.000 0.247 63 K C 1.260 177.854 176.600 -0.010 0.000 1.019 63 K CA 0.118 56.399 56.287 -0.010 0.000 0.893 63 K CB 0.564 33.059 32.500 -0.009 0.000 1.025 63 K HN 0.133 nan 8.250 nan 0.000 0.500 64 K N -0.329 120.067 120.400 -0.008 0.000 2.242 64 K HA 0.018 4.338 4.320 0.000 0.000 0.200 64 K C 0.401 176.997 176.600 -0.006 0.000 1.050 64 K CA 0.377 56.660 56.287 -0.007 0.000 0.981 64 K CB 0.463 32.960 32.500 -0.005 0.000 0.795 64 K HN 0.416 nan 8.250 nan 0.000 0.477 65 S N -1.575 114.122 115.700 -0.005 0.000 2.636 65 S HA 0.144 4.614 4.470 0.000 0.000 0.268 65 S C 0.375 174.975 174.600 -0.000 0.000 1.159 65 S CA -0.303 57.895 58.200 -0.003 0.000 0.815 65 S CB 1.323 64.522 63.200 -0.001 0.000 1.130 65 S HN 0.039 nan 8.310 nan 0.000 0.471 66 V N 0.746 120.663 119.914 0.005 0.000 3.141 66 V HA 0.098 4.218 4.120 0.000 0.000 0.265 66 V C 1.691 177.794 176.094 0.013 0.000 1.126 66 V CA 2.004 64.313 62.300 0.015 0.000 1.141 66 V CB -1.544 30.294 31.823 0.024 0.000 0.743 66 V HN 0.958 nan 8.190 nan 0.000 0.492 67 T N -2.925 111.632 114.554 0.006 0.000 3.129 67 T HA 0.114 4.464 4.350 0.000 0.000 0.251 67 T C 0.223 174.921 174.700 -0.004 0.000 1.117 67 T CA -0.019 62.082 62.100 0.000 0.000 1.034 67 T CB -0.603 68.264 68.868 -0.001 0.000 0.968 67 T HN 0.480 nan 8.240 nan 0.000 0.526 68 D N 2.323 122.722 120.400 -0.003 0.000 2.350 68 D HA 0.574 5.214 4.640 0.000 0.000 0.249 68 D C 0.152 176.445 176.300 -0.011 0.000 1.119 68 D CA -0.103 53.893 54.000 -0.006 0.000 0.886 68 D CB 1.066 41.864 40.800 -0.004 0.000 1.195 68 D HN 0.459 nan 8.370 nan 0.000 0.437 69 A N 1.579 124.389 122.820 -0.017 0.000 2.351 69 A HA 0.579 4.900 4.320 0.000 0.000 0.257 69 A C -0.054 177.515 177.584 -0.024 0.000 1.087 69 A CA -0.412 51.609 52.037 -0.026 0.000 0.798 69 A CB 0.415 19.398 19.000 -0.027 0.000 1.033 69 A HN 0.479 nan 8.150 nan 0.000 0.488 70 V N -0.756 119.136 119.914 -0.036 0.000 3.007 70 V HA 0.888 5.008 4.120 0.000 0.000 0.311 70 V C -0.069 175.999 176.094 -0.043 0.000 1.120 70 V CA -0.103 62.179 62.300 -0.029 0.000 0.980 70 V CB 1.285 33.099 31.823 -0.015 0.000 1.033 70 V HN 1.296 nan 8.190 nan 0.000 0.429 71 T N -0.738 113.799 114.554 -0.027 0.000 2.948 71 T HA 0.468 4.819 4.350 0.000 0.000 0.285 71 T C 0.618 175.307 174.700 -0.019 0.000 1.019 71 T CA 0.035 62.118 62.100 -0.028 0.000 1.013 71 T CB 1.857 70.716 68.868 -0.015 0.000 1.117 71 T HN 0.809 nan 8.240 nan 0.000 0.533 72 Q N 0.611 120.403 119.800 -0.014 0.000 2.224 72 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 72 Q C 2.027 178.042 176.000 0.026 0.000 0.970 72 Q CA 1.803 57.613 55.803 0.012 0.000 0.865 72 Q CB -0.610 28.142 28.738 0.023 0.000 0.922 72 Q HN 0.798 nan 8.270 nan 0.000 0.445 73 N N 0.282 118.991 118.700 0.015 0.000 2.120 73 N HA -0.180 4.560 4.740 0.000 0.000 0.188 73 N C 1.196 176.718 175.510 0.020 0.000 1.024 73 N CA 1.831 54.891 53.050 0.017 0.000 0.852 73 N CB -0.040 38.453 38.487 0.009 0.000 1.003 73 N HN 0.387 nan 8.380 nan 0.000 0.424 74 E N -0.323 119.888 120.200 0.017 0.000 2.150 74 E HA -0.089 4.261 4.350 0.000 0.000 0.193 74 E C 1.924 178.546 176.600 0.037 0.000 0.985 74 E CA 0.728 57.140 56.400 0.021 0.000 0.814 74 E CB -0.065 29.643 29.700 0.014 0.000 0.752 74 E HN 0.411 nan 8.360 nan 0.000 0.466 75 L N 0.787 122.039 121.223 0.048 0.000 2.156 75 L HA -0.114 4.226 4.340 0.000 0.000 0.208 75 L C 1.917 178.835 176.870 0.080 0.000 1.095 75 L CA 0.886 55.776 54.840 0.084 0.000 0.770 75 L CB -0.300 41.823 42.059 0.106 0.000 0.914 75 L HN 0.158 nan 8.230 nan 0.000 0.439 76 N N -0.421 118.315 118.700 0.059 0.000 2.244 76 N HA -0.135 4.605 4.740 0.000 0.000 0.183 76 N C 1.610 177.142 175.510 0.037 0.000 1.016 76 N CA 1.275 54.353 53.050 0.048 0.000 0.866 76 N CB 0.035 38.544 38.487 0.036 0.000 0.980 76 N HN 0.294 nan 8.380 nan 0.000 0.430 77 S N 0.481 116.200 115.700 0.032 0.000 2.660 77 S HA 0.138 4.608 4.470 0.000 0.000 0.223 77 S C 0.634 175.250 174.600 0.028 0.000 0.963 77 S CA 0.058 58.273 58.200 0.024 0.000 0.932 77 S CB -0.369 62.842 63.200 0.019 0.000 0.775 77 S HN 0.185 nan 8.310 nan 0.000 0.531 78 I N 2.545 123.138 120.570 0.039 0.000 2.294 78 I HA 0.205 4.375 4.170 0.000 0.000 0.295 78 I C 0.969 177.110 176.117 0.040 0.000 1.098 78 I CA -0.198 61.127 61.300 0.042 0.000 1.277 78 I CB 0.951 38.984 38.000 0.056 0.000 1.434 78 I HN 0.124 nan 8.210 nan 0.000 0.498 79 D N 4.219 124.639 120.400 0.034 0.000 2.323 79 D HA -0.047 4.593 4.640 0.000 0.000 0.218 79 D C 0.679 177.003 176.300 0.038 0.000 0.973 79 D CA 0.660 54.673 54.000 0.021 0.000 0.890 79 D CB 0.588 41.393 40.800 0.008 0.000 1.011 79 D HN 0.548 nan 8.370 nan 0.000 0.499 80 Q N 0.828 120.674 119.800 0.075 0.000 2.303 80 Q HA 0.389 4.730 4.340 0.000 0.000 0.267 80 Q C -1.408 174.691 176.000 0.164 0.000 1.011 80 Q CA -0.557 55.331 55.803 0.140 0.000 0.740 80 Q CB 1.124 29.980 28.738 0.196 0.000 1.250 80 Q HN 0.165 nan 8.270 nan 0.000 0.458 81 I N 4.996 125.677 120.570 0.184 0.000 2.385 81 I HA 0.397 4.567 4.170 0.000 0.000 0.294 81 I C -0.279 176.049 176.117 0.352 0.000 0.988 81 I CA -0.910 60.509 61.300 0.198 0.000 1.265 81 I CB 1.416 39.525 38.000 0.181 0.000 1.388 81 I HN 0.601 nan 8.210 nan 0.000 0.480 82 I N 5.867 126.599 120.570 0.270 0.000 2.466 82 I HA 0.423 4.594 4.170 0.000 0.000 0.279 82 I C 0.091 176.305 176.117 0.162 0.000 1.033 82 I CA -0.140 61.324 61.300 0.274 0.000 1.123 82 I CB 1.530 39.572 38.000 0.070 0.000 1.237 82 I HN 0.667 nan 8.210 nan 0.000 0.460 83 A N 4.203 127.146 122.820 0.204 0.000 3.176 83 A HA 0.438 4.758 4.320 0.000 0.000 0.265 83 A C -0.437 177.217 177.584 0.116 0.000 0.936 83 A CA -0.556 51.567 52.037 0.143 0.000 1.033 83 A CB -0.215 18.900 19.000 0.192 0.000 1.158 83 A HN 0.556 nan 8.150 nan 0.000 0.485 84 N N 1.438 120.190 118.700 0.085 0.000 2.497 84 N HA 0.240 4.980 4.740 0.000 0.000 0.271 84 N C -0.199 175.322 175.510 0.018 0.000 1.142 84 N CA 0.376 53.456 53.050 0.049 0.000 0.965 84 N CB 0.178 38.671 38.487 0.010 0.000 1.077 84 N HN 0.490 nan 8.380 nan 0.000 0.462 85 N N -0.092 118.616 118.700 0.013 0.000 2.726 85 N HA -0.168 4.572 4.740 0.000 0.000 0.253 85 N C -0.660 174.857 175.510 0.012 0.000 1.059 85 N CA 0.626 53.677 53.050 0.002 0.000 0.701 85 N CB -1.049 37.428 38.487 -0.015 0.000 0.899 85 N HN 0.403 nan 8.380 nan 0.000 0.548 86 S N -0.576 115.140 115.700 0.027 0.000 2.559 86 S HA 0.119 4.589 4.470 0.000 0.000 0.226 86 S C 0.554 175.176 174.600 0.036 0.000 1.000 86 S CA 0.116 58.338 58.200 0.037 0.000 0.948 86 S CB 0.429 63.668 63.200 0.065 0.000 0.870 86 S HN 0.631 nan 8.310 nan 0.000 0.497 87 D N 0.972 121.387 120.400 0.026 0.000 3.059 87 D HA -0.173 4.467 4.640 0.000 0.000 0.220 87 D C -0.386 175.933 176.300 0.031 0.000 1.169 87 D CA 0.380 54.394 54.000 0.023 0.000 0.902 87 D CB -1.480 39.333 40.800 0.021 0.000 1.116 87 D HN 0.470 nan 8.370 nan 0.000 0.417 88 I N 0.451 121.044 120.570 0.038 0.000 2.668 88 I HA -0.074 4.096 4.170 0.000 0.000 0.285 88 I C 1.726 177.846 176.117 0.005 0.000 1.168 88 I CA 0.644 61.968 61.300 0.039 0.000 1.424 88 I CB 0.702 38.720 38.000 0.031 0.000 1.377 88 I HN 0.064 nan 8.210 nan 0.000 0.560 89 K N 3.099 123.508 120.400 0.015 0.000 2.308 89 K HA 0.135 4.455 4.320 0.000 0.000 0.197 89 K C 0.505 177.096 176.600 -0.014 0.000 1.049 89 K CA 0.348 56.638 56.287 0.005 0.000 0.991 89 K CB 0.486 32.998 32.500 0.020 0.000 0.836 89 K HN 0.592 nan 8.250 nan 0.000 0.500 90 S N -0.001 115.687 115.700 -0.019 0.000 2.537 90 S HA 0.243 4.713 4.470 0.000 0.000 0.270 90 S C -0.592 173.939 174.600 -0.115 0.000 1.142 90 S CA -0.870 57.305 58.200 -0.042 0.000 0.870 90 S CB 1.879 65.090 63.200 0.019 0.000 1.112 90 S HN -0.012 nan 8.310 nan 0.000 0.466 91 V N 1.722 121.510 119.914 -0.211 0.000 2.933 91 V HA 0.501 4.621 4.120 0.000 0.000 0.374 91 V C 0.127 176.253 176.094 0.053 0.000 1.321 91 V CA -0.458 61.578 62.300 -0.440 0.000 1.290 91 V CB -0.199 31.199 31.823 -0.708 0.000 1.346 91 V HN 0.710 nan 8.190 nan 0.000 0.560 92 Q N 2.107 122.015 119.800 0.180 0.000 2.262 92 Q HA 0.507 4.847 4.340 0.000 0.000 0.272 92 Q C 1.075 177.320 176.000 0.408 0.000 1.076 92 Q CA 1.471 57.410 55.803 0.226 0.000 0.905 92 Q CB 0.314 29.144 28.738 0.153 0.000 1.182 92 Q HN 1.002 nan 8.270 nan 0.000 0.390 93 G N 3.752 112.775 108.800 0.372 0.000 2.367 93 G HA2 -0.236 3.724 3.960 0.000 0.000 0.181 93 G HA3 -0.236 3.724 3.960 0.000 0.000 0.181 93 G C 0.455 175.715 174.900 0.600 0.000 1.000 93 G CA 0.025 45.335 45.100 0.350 0.000 0.693 93 G HN 0.599 nan 8.290 nan 0.000 0.480 94 I N 1.670 122.603 120.570 0.605 0.000 2.756 94 I HA 0.077 4.247 4.170 0.000 0.000 0.262 94 I C 2.353 178.608 176.117 0.231 0.000 1.225 94 I CA 1.856 63.458 61.300 0.503 0.000 1.472 94 I CB -0.124 38.073 38.000 0.329 0.000 1.094 94 I HN 0.315 nan 8.210 nan 0.000 0.454 95 Q N -0.656 119.172 119.800 0.048 0.000 2.297 95 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 95 Q C 1.212 177.084 176.000 -0.213 0.000 0.981 95 Q CA 1.616 57.317 55.803 -0.171 0.000 0.876 95 Q CB -0.463 28.051 28.738 -0.374 0.000 0.921 95 Q HN 0.637 nan 8.270 nan 0.000 0.446 96 Y N -0.871 119.469 120.300 0.067 0.000 2.462 96 Y HA 0.171 4.721 4.550 0.000 0.000 0.293 96 Y C -0.174 175.767 175.900 0.070 0.000 1.195 96 Y CA -0.117 58.007 58.100 0.040 0.000 1.276 96 Y CB 0.373 38.827 38.460 -0.009 0.000 1.082 96 Y HN -0.027 nan 8.280 nan 0.000 0.514 97 L N 1.031 122.370 121.223 0.194 0.000 2.599 97 L HA 0.341 4.681 4.340 0.000 0.000 0.241 97 L C -1.995 174.924 176.870 0.081 0.000 1.207 97 L CA -1.384 53.546 54.840 0.150 0.000 0.987 97 L CB 0.906 43.076 42.059 0.185 0.000 1.318 97 L HN -0.138 nan 8.230 nan 0.000 0.458 98 P HA -0.055 nan 4.420 nan 0.000 0.218 98 P C 0.498 177.803 177.300 0.009 0.000 1.149 98 P CA 1.110 64.221 63.100 0.019 0.000 0.817 98 P CB 0.228 31.936 31.700 0.014 0.000 0.785 99 N N -0.272 118.438 118.700 0.017 0.000 2.389 99 N HA 0.056 4.796 4.740 0.000 0.000 0.237 99 N C -0.329 175.179 175.510 -0.004 0.000 1.148 99 N CA 0.046 53.096 53.050 0.000 0.000 0.854 99 N CB 0.371 38.860 38.487 0.004 0.000 1.115 99 N HN 0.047 nan 8.380 nan 0.000 0.492 100 V N 1.760 121.675 119.914 0.002 0.000 2.385 100 V HA 0.188 4.308 4.120 0.000 0.000 0.269 100 V C 1.093 177.158 176.094 -0.048 0.000 1.043 100 V CA 0.144 62.442 62.300 -0.002 0.000 0.906 100 V CB 1.044 32.888 31.823 0.034 0.000 0.995 100 V HN 0.349 nan 8.190 nan 0.000 0.467 101 T N 2.533 117.037 114.554 -0.082 0.000 3.091 101 T HA 0.446 4.796 4.350 0.000 0.000 0.277 101 T C 0.091 174.672 174.700 -0.199 0.000 0.996 101 T CA -0.357 61.647 62.100 -0.160 0.000 0.897 101 T CB 0.004 68.744 68.868 -0.214 0.000 1.109 101 T HN 0.509 nan 8.240 nan 0.000 0.534 102 K N 1.205 121.539 120.400 -0.109 0.000 2.578 102 K HA 0.654 4.974 4.320 0.000 0.000 0.250 102 K C -1.530 174.949 176.600 -0.202 0.000 0.955 102 K CA -0.259 55.965 56.287 -0.104 0.000 0.825 102 K CB 2.264 34.834 32.500 0.116 0.000 1.151 102 K HN 0.197 nan 8.250 nan 0.000 0.432 103 L N 4.067 125.046 121.223 -0.407 0.000 2.385 103 L HA 0.600 4.940 4.340 0.000 0.000 0.273 103 L C -1.261 175.328 176.870 -0.469 0.000 0.990 103 L CA -0.823 53.837 54.840 -0.300 0.000 0.821 103 L CB 1.102 43.076 42.059 -0.141 0.000 1.279 103 L HN 0.545 nan 8.230 nan 0.000 0.412 104 F N 4.991 125.063 119.950 0.203 0.000 2.500 104 F HA 0.422 4.949 4.527 0.000 0.000 0.349 104 F C 0.284 176.148 175.800 0.107 0.000 1.127 104 F CA -0.389 57.725 58.000 0.190 0.000 0.998 104 F CB 1.122 40.191 39.000 0.116 0.000 1.237 104 F HN 0.250 nan 8.300 nan 0.000 0.439 105 L N 1.988 123.341 121.223 0.217 0.000 3.429 105 L HA 0.249 4.590 4.340 0.000 0.000 0.311 105 L C -0.109 176.812 176.870 0.085 0.000 1.274 105 L CA -0.406 54.501 54.840 0.112 0.000 1.037 105 L CB -0.140 41.938 42.059 0.030 0.000 1.433 105 L HN 0.424 nan 8.230 nan 0.000 0.614 106 N N 1.821 120.587 118.700 0.110 0.000 2.407 106 N HA 0.170 4.910 4.740 0.000 0.000 0.250 106 N C 1.214 176.736 175.510 0.020 0.000 1.236 106 N CA 1.235 54.319 53.050 0.057 0.000 0.879 106 N CB 0.804 39.313 38.487 0.037 0.000 1.088 106 N HN 0.342 nan 8.380 nan 0.000 0.450 107 G N 0.425 109.221 108.800 -0.005 0.000 2.212 107 G HA2 -0.244 3.716 3.960 0.000 0.000 0.255 107 G HA3 -0.244 3.716 3.960 0.000 0.000 0.255 107 G C -0.096 174.801 174.900 -0.004 0.000 1.062 107 G CA -0.156 44.932 45.100 -0.020 0.000 0.815 107 G HN 0.610 nan 8.290 nan 0.000 0.497 108 N N -0.651 118.051 118.700 0.002 0.000 3.124 108 N HA 0.675 5.415 4.740 0.000 0.000 0.350 108 N C 0.891 176.402 175.510 0.001 0.000 1.411 108 N CA -0.680 52.372 53.050 0.003 0.000 0.729 108 N CB 0.393 38.880 38.487 -0.001 0.000 1.379 108 N HN 0.027 nan 8.380 nan 0.000 0.599 109 K N 0.407 120.806 120.400 -0.002 0.000 2.536 109 K HA 0.355 4.675 4.320 0.000 0.000 0.203 109 K C -0.261 176.336 176.600 -0.006 0.000 1.063 109 K CA -0.175 56.113 56.287 0.001 0.000 1.063 109 K CB 0.070 32.573 32.500 0.005 0.000 0.843 109 K HN 0.356 nan 8.250 nan 0.000 0.521 110 L N 2.260 123.473 121.223 -0.017 0.000 2.601 110 L HA -0.038 4.302 4.340 0.000 0.000 0.277 110 L C 1.225 178.086 176.870 -0.015 0.000 1.219 110 L CA 0.658 55.481 54.840 -0.029 0.000 0.915 110 L CB -0.004 42.028 42.059 -0.046 0.000 1.160 110 L HN 0.253 nan 8.230 nan 0.000 0.494 111 T N -3.163 111.381 114.554 -0.016 0.000 2.986 111 T HA 0.158 4.508 4.350 0.000 0.000 0.264 111 T C -0.055 174.638 174.700 -0.011 0.000 0.964 111 T CA -0.426 61.669 62.100 -0.007 0.000 0.895 111 T CB 0.342 69.209 68.868 -0.001 0.000 1.163 111 T HN 0.502 nan 8.240 nan 0.000 0.517 112 D N 1.049 121.437 120.400 -0.021 0.000 2.575 112 D HA 0.537 5.178 4.640 0.000 0.000 0.236 112 D C 0.070 176.348 176.300 -0.036 0.000 1.075 112 D CA -1.071 52.916 54.000 -0.023 0.000 0.860 112 D CB 1.766 42.556 40.800 -0.018 0.000 1.475 112 D HN 0.336 nan 8.370 nan 0.000 0.474 113 I N -0.544 120.006 120.570 -0.034 0.000 3.621 113 I HA 0.333 4.503 4.170 0.000 0.000 0.325 113 I C 0.911 177.004 176.117 -0.039 0.000 1.554 113 I CA -0.667 60.607 61.300 -0.043 0.000 1.053 113 I CB 0.556 38.532 38.000 -0.041 0.000 1.302 113 I HN 0.080 nan 8.210 nan 0.000 0.518 114 K N 1.861 122.241 120.400 -0.033 0.000 2.097 114 K HA 0.014 4.334 4.320 0.000 0.000 0.206 114 K C -0.658 175.921 176.600 -0.034 0.000 1.049 114 K CA 1.522 57.790 56.287 -0.032 0.000 0.933 114 K CB -1.029 31.456 32.500 -0.025 0.000 0.717 114 K HN 0.348 nan 8.250 nan 0.000 0.442 115 P HA -0.152 nan 4.420 nan 0.000 0.216 115 P C 0.946 178.228 177.300 -0.030 0.000 1.150 115 P CA 1.193 64.279 63.100 -0.024 0.000 0.837 115 P CB 0.021 31.717 31.700 -0.006 0.000 0.786 116 L N -1.724 119.476 121.223 -0.038 0.000 2.478 116 L HA 0.040 4.380 4.340 0.000 0.000 0.223 116 L C 2.350 179.194 176.870 -0.043 0.000 1.140 116 L CA 0.647 55.463 54.840 -0.040 0.000 0.842 116 L CB -1.101 40.928 42.059 -0.051 0.000 0.953 116 L HN -0.083 nan 8.230 nan 0.000 0.452 117 A N 0.440 123.234 122.820 -0.045 0.000 2.032 117 A HA -0.177 4.143 4.320 0.000 0.000 0.221 117 A C 1.359 178.914 177.584 -0.049 0.000 1.165 117 A CA 1.637 53.646 52.037 -0.048 0.000 0.645 117 A CB -0.309 18.662 19.000 -0.049 0.000 0.807 117 A HN 0.493 nan 8.150 nan 0.000 0.453 118 N N -0.214 118.456 118.700 -0.050 0.000 2.599 118 N HA 0.287 5.028 4.740 0.000 0.000 0.309 118 N C -1.176 174.306 175.510 -0.046 0.000 1.743 118 N CA -0.029 52.992 53.050 -0.050 0.000 0.918 118 N CB 0.738 39.191 38.487 -0.056 0.000 1.339 118 N HN 0.309 nan 8.380 nan 0.000 0.493 119 L N 1.695 122.894 121.223 -0.039 0.000 2.352 119 L HA 0.240 4.580 4.340 0.000 0.000 0.272 119 L C 1.477 178.326 176.870 -0.035 0.000 1.109 119 L CA -0.524 54.297 54.840 -0.032 0.000 0.952 119 L CB 0.655 42.700 42.059 -0.024 0.000 1.314 119 L HN -0.153 nan 8.230 nan 0.000 0.427 120 K N 1.245 121.625 120.400 -0.033 0.000 2.049 120 K HA -0.233 4.087 4.320 0.000 0.000 0.219 120 K C 0.852 177.428 176.600 -0.039 0.000 1.056 120 K CA 1.797 58.065 56.287 -0.033 0.000 0.946 120 K CB -0.209 32.275 32.500 -0.028 0.000 0.723 120 K HN 0.588 nan 8.250 nan 0.000 0.453 121 N N 0.803 119.477 118.700 -0.044 0.000 2.276 121 N HA 0.013 4.753 4.740 0.000 0.000 0.212 121 N C -0.421 175.039 175.510 -0.083 0.000 1.127 121 N CA -0.295 52.719 53.050 -0.060 0.000 0.834 121 N CB 0.161 38.613 38.487 -0.058 0.000 1.014 121 N HN -0.043 nan 8.380 nan 0.000 0.491 122 L N 1.464 122.642 121.223 -0.075 0.000 2.615 122 L HA 0.029 4.369 4.340 0.000 0.000 0.271 122 L C 1.288 178.087 176.870 -0.119 0.000 1.183 122 L CA 0.478 55.261 54.840 -0.094 0.000 0.933 122 L CB 0.436 42.449 42.059 -0.077 0.000 1.199 122 L HN 0.069 nan 8.230 nan 0.000 0.487 123 G N 4.816 113.505 108.800 -0.185 0.000 2.688 123 G HA2 -0.013 3.947 3.960 0.000 0.000 0.214 123 G HA3 -0.013 3.947 3.960 0.000 0.000 0.214 123 G C -0.316 174.506 174.900 -0.130 0.000 1.211 123 G CA -0.253 44.698 45.100 -0.249 0.000 0.853 123 G HN 0.526 nan 8.290 nan 0.000 0.591 124 W N 0.040 121.231 121.300 -0.183 0.000 2.496 124 W HA 0.754 5.414 4.660 0.000 0.000 0.327 124 W C -0.798 175.388 176.519 -0.555 0.000 1.086 124 W CA -1.310 55.824 57.345 -0.352 0.000 1.222 124 W CB 1.180 30.526 29.460 -0.189 0.000 1.304 124 W HN 0.034 nan 8.180 nan 0.000 0.547 125 L N 3.618 124.458 121.223 -0.637 0.000 2.436 125 L HA 0.681 5.021 4.340 0.000 0.000 0.268 125 L C -1.975 174.315 176.870 -0.966 0.000 0.974 125 L CA -1.174 53.305 54.840 -0.602 0.000 0.826 125 L CB 1.375 43.254 42.059 -0.299 0.000 1.291 125 L HN 0.231 nan 8.230 nan 0.000 0.406 126 F N 6.056 125.939 119.950 -0.112 0.000 2.659 126 F HA 0.476 5.003 4.527 0.000 0.000 0.342 126 F C -0.028 175.753 175.800 -0.032 0.000 1.168 126 F CA -0.435 57.524 58.000 -0.069 0.000 1.003 126 F CB 1.455 40.434 39.000 -0.035 0.000 1.267 126 F HN 0.254 nan 8.300 nan 0.000 0.463 127 L N 2.330 123.616 121.223 0.104 0.000 3.154 127 L HA 0.325 4.665 4.340 0.000 0.000 0.266 127 L C -0.466 176.448 176.870 0.073 0.000 1.300 127 L CA -0.341 54.536 54.840 0.062 0.000 1.028 127 L CB -0.234 41.834 42.059 0.016 0.000 1.412 127 L HN 0.444 nan 8.230 nan 0.000 0.564 128 D N 1.010 121.469 120.400 0.098 0.000 2.361 128 D HA 0.061 4.701 4.640 0.000 0.000 0.239 128 D C 0.649 176.980 176.300 0.051 0.000 1.200 128 D CA 0.228 54.282 54.000 0.090 0.000 0.915 128 D CB 0.458 41.309 40.800 0.086 0.000 1.170 128 D HN 0.155 nan 8.370 nan 0.000 0.444 129 E N -0.663 119.577 120.200 0.066 0.000 2.440 129 E HA -0.237 4.114 4.350 0.000 0.000 0.246 129 E C -0.242 176.374 176.600 0.027 0.000 1.165 129 E CA 0.282 56.689 56.400 0.012 0.000 0.726 129 E CB -0.916 28.719 29.700 -0.109 0.000 1.271 129 E HN 0.328 nan 8.360 nan 0.000 0.397 130 N N -0.017 118.712 118.700 0.048 0.000 3.178 130 N HA 0.397 5.137 4.740 0.000 0.000 0.352 130 N C 0.304 175.836 175.510 0.036 0.000 1.423 130 N CA -0.583 52.486 53.050 0.031 0.000 0.698 130 N CB 0.461 38.961 38.487 0.021 0.000 1.400 130 N HN -0.046 nan 8.380 nan 0.000 0.586 131 K N 0.358 120.773 120.400 0.024 0.000 2.761 131 K HA 0.300 4.620 4.320 0.000 0.000 0.196 131 K C -1.028 175.581 176.600 0.015 0.000 1.134 131 K CA -0.045 56.255 56.287 0.022 0.000 1.082 131 K CB 0.943 33.454 32.500 0.018 0.000 0.768 131 K HN 0.133 nan 8.250 nan 0.000 0.475 132 V N 2.023 121.945 119.914 0.013 0.000 2.529 132 V HA -0.005 4.115 4.120 0.000 0.000 0.292 132 V C 0.908 177.009 176.094 0.012 0.000 1.028 132 V CA 0.791 63.095 62.300 0.007 0.000 1.074 132 V CB 0.892 32.716 31.823 0.002 0.000 0.958 132 V HN 0.356 nan 8.190 nan 0.000 0.481 133 K N 1.679 122.084 120.400 0.008 0.000 2.550 133 K HA 0.092 4.412 4.320 0.000 0.000 0.205 133 K C 0.553 177.158 176.600 0.009 0.000 1.429 133 K CA 0.046 56.339 56.287 0.011 0.000 0.997 133 K CB 0.375 32.882 32.500 0.012 0.000 1.328 133 K HN 0.816 nan 8.250 nan 0.000 0.546 134 D N 3.538 123.940 120.400 0.003 0.000 2.982 134 D HA -0.030 4.610 4.640 0.000 0.000 0.238 134 D C 0.987 177.285 176.300 -0.003 0.000 1.168 134 D CA -0.096 53.904 54.000 0.000 0.000 0.947 134 D CB -0.038 40.759 40.800 -0.005 0.000 1.147 134 D HN 0.080 nan 8.370 nan 0.000 0.450 135 L N -0.900 120.326 121.223 0.004 0.000 2.447 135 L HA -0.152 4.188 4.340 0.000 0.000 0.225 135 L C 2.067 178.939 176.870 0.003 0.000 1.148 135 L CA 1.176 56.018 54.840 0.005 0.000 0.808 135 L CB -1.990 40.079 42.059 0.016 0.000 0.928 135 L HN 0.152 nan 8.230 nan 0.000 0.448 136 S N -1.506 114.194 115.700 0.001 0.000 2.465 136 S HA -0.155 4.315 4.470 0.000 0.000 0.241 136 S C 1.810 176.382 174.600 -0.047 0.000 1.000 136 S CA 1.131 59.321 58.200 -0.016 0.000 0.964 136 S CB -0.931 62.258 63.200 -0.018 0.000 0.763 136 S HN 0.542 nan 8.310 nan 0.000 0.512 137 S N 1.438 117.117 115.700 -0.036 0.000 2.603 137 S HA 0.244 4.714 4.470 0.000 0.000 0.229 137 S C 1.240 175.812 174.600 -0.047 0.000 0.972 137 S CA 0.515 58.689 58.200 -0.044 0.000 0.935 137 S CB -0.411 62.768 63.200 -0.035 0.000 0.769 137 S HN 0.553 nan 8.310 nan 0.000 0.536 138 L N 0.112 121.311 121.223 -0.040 0.000 2.616 138 L HA 0.213 4.553 4.340 0.000 0.000 0.229 138 L C 1.896 178.743 176.870 -0.038 0.000 1.110 138 L CA 0.017 54.836 54.840 -0.034 0.000 0.884 138 L CB -0.262 41.786 42.059 -0.019 0.000 1.115 138 L HN 0.094 nan 8.230 nan 0.000 0.481 139 K N 0.993 121.349 120.400 -0.073 0.000 2.081 139 K HA -0.255 4.065 4.320 0.000 0.000 0.222 139 K C 0.085 176.648 176.600 -0.062 0.000 1.055 139 K CA 2.135 58.343 56.287 -0.131 0.000 0.954 139 K CB -0.278 32.032 32.500 -0.316 0.000 0.732 139 K HN 0.276 nan 8.250 nan 0.000 0.458 140 D N 0.270 120.631 120.400 -0.065 0.000 3.168 140 D HA 0.156 4.797 4.640 0.000 0.000 0.255 140 D C -0.552 175.731 176.300 -0.028 0.000 1.314 140 D CA 0.254 54.231 54.000 -0.038 0.000 0.900 140 D CB 0.055 40.828 40.800 -0.045 0.000 1.072 140 D HN 0.067 nan 8.370 nan 0.000 0.487 141 L N 1.165 122.378 121.223 -0.018 0.000 2.892 141 L HA 0.180 4.520 4.340 0.000 0.000 0.251 141 L C 1.077 177.941 176.870 -0.010 0.000 1.339 141 L CA -0.279 54.549 54.840 -0.021 0.000 0.900 141 L CB 0.550 42.593 42.059 -0.027 0.000 1.246 141 L HN -0.162 nan 8.230 nan 0.000 0.524 142 K N 0.253 120.650 120.400 -0.005 0.000 2.589 142 K HA -0.014 4.306 4.320 0.000 0.000 0.192 142 K C 0.904 177.501 176.600 -0.005 0.000 1.029 142 K CA 0.482 56.771 56.287 0.003 0.000 1.031 142 K CB 0.084 32.587 32.500 0.006 0.000 0.821 142 K HN 0.382 nan 8.250 nan 0.000 0.502 143 K N 0.499 120.888 120.400 -0.018 0.000 2.387 143 K HA 0.120 4.440 4.320 0.000 0.000 0.203 143 K C -0.037 176.543 176.600 -0.034 0.000 1.030 143 K CA -0.354 55.916 56.287 -0.029 0.000 1.099 143 K CB 0.350 32.824 32.500 -0.044 0.000 0.863 143 K HN -0.059 nan 8.250 nan 0.000 0.529 144 L N 1.752 122.962 121.223 -0.021 0.000 2.360 144 L HA 0.054 4.394 4.340 0.000 0.000 0.276 144 L C 0.756 177.640 176.870 0.024 0.000 1.121 144 L CA 0.512 55.343 54.840 -0.016 0.000 0.845 144 L CB 0.659 42.705 42.059 -0.022 0.000 1.143 144 L HN -0.155 nan 8.230 nan 0.000 0.452 145 K N 1.751 122.194 120.400 0.071 0.000 2.274 145 K HA 0.229 4.549 4.320 0.000 0.000 0.219 145 K C 0.150 176.846 176.600 0.160 0.000 1.058 145 K CA 0.370 56.742 56.287 0.141 0.000 0.920 145 K CB -0.179 32.459 32.500 0.231 0.000 1.124 145 K HN 0.530 nan 8.250 nan 0.000 0.464 146 S N 1.709 117.543 115.700 0.223 0.000 2.448 146 S HA 0.437 4.908 4.470 0.000 0.000 0.320 146 S C -0.981 173.533 174.600 -0.143 0.000 1.071 146 S CA -0.670 57.585 58.200 0.092 0.000 1.113 146 S CB -0.060 63.147 63.200 0.011 0.000 0.972 146 S HN 0.159 nan 8.310 nan 0.000 0.465 147 L N 4.788 125.987 121.223 -0.039 0.000 2.334 147 L HA 0.820 5.160 4.340 0.000 0.000 0.276 147 L C -0.499 176.379 176.870 0.014 0.000 1.014 147 L CA 0.112 54.882 54.840 -0.116 0.000 0.815 147 L CB 2.025 44.067 42.059 -0.028 0.000 1.268 147 L HN 0.535 nan 8.230 nan 0.000 0.428 148 S N 4.619 120.280 115.700 -0.065 0.000 2.647 148 S HA 0.677 5.147 4.470 0.000 0.000 0.300 148 S C -0.395 174.265 174.600 0.100 0.000 1.129 148 S CA -0.509 57.757 58.200 0.109 0.000 1.029 148 S CB 0.643 63.947 63.200 0.173 0.000 1.007 148 S HN 0.724 nan 8.310 nan 0.000 0.484 149 L N 3.592 124.888 121.223 0.122 0.000 3.431 149 L HA 0.351 4.691 4.340 0.000 0.000 0.316 149 L C 0.247 177.178 176.870 0.103 0.000 1.305 149 L CA -0.266 54.628 54.840 0.091 0.000 0.995 149 L CB 0.508 42.604 42.059 0.061 0.000 1.411 149 L HN 0.569 nan 8.230 nan 0.000 0.610 150 E N 0.032 120.313 120.200 0.135 0.000 2.418 150 E HA 0.048 4.398 4.350 0.000 0.000 0.261 150 E C 0.116 176.835 176.600 0.198 0.000 1.070 150 E CA -0.122 56.358 56.400 0.133 0.000 0.931 150 E CB 0.210 30.015 29.700 0.175 0.000 0.954 150 E HN 0.204 nan 8.360 nan 0.000 0.439 151 H N 0.411 119.499 119.070 0.031 0.000 3.080 151 H HA -0.173 4.383 4.556 0.000 0.000 0.254 151 H C 0.098 175.439 175.328 0.021 0.000 1.179 151 H CA 0.683 56.744 56.048 0.022 0.000 1.144 151 H CB -1.237 28.536 29.762 0.019 0.000 1.261 151 H HN 0.617 nan 8.280 nan 0.000 0.333 152 N N 0.385 119.145 118.700 0.100 0.000 2.270 152 N HA 0.102 4.842 4.740 0.000 0.000 0.198 152 N C 1.405 176.941 175.510 0.043 0.000 1.117 152 N CA 0.600 53.691 53.050 0.068 0.000 0.845 152 N CB 0.619 39.139 38.487 0.056 0.000 0.980 152 N HN 0.543 nan 8.380 nan 0.000 0.486 153 G N 2.021 110.840 108.800 0.032 0.000 2.283 153 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 153 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 153 G C 0.105 175.015 174.900 0.018 0.000 1.029 153 G CA 0.013 45.125 45.100 0.020 0.000 0.840 153 G HN 0.351 nan 8.290 nan 0.000 0.505 154 I N 0.637 121.218 120.570 0.018 0.000 2.533 154 I HA 0.186 4.356 4.170 0.000 0.000 0.284 154 I C 1.487 177.614 176.117 0.016 0.000 1.109 154 I CA 0.005 61.316 61.300 0.018 0.000 1.412 154 I CB 1.149 39.162 38.000 0.022 0.000 1.396 154 I HN 0.089 nan 8.210 nan 0.000 0.543 155 S N 3.193 118.903 115.700 0.017 0.000 2.438 155 S HA -0.020 4.450 4.470 0.000 0.000 0.220 155 S C 0.349 174.960 174.600 0.019 0.000 1.045 155 S CA 0.273 58.483 58.200 0.017 0.000 0.940 155 S CB -0.010 63.200 63.200 0.017 0.000 0.863 155 S HN 0.795 nan 8.310 nan 0.000 0.539 156 D N 0.368 120.779 120.400 0.019 0.000 2.229 156 D HA 0.365 5.005 4.640 0.000 0.000 0.249 156 D C 0.398 176.711 176.300 0.021 0.000 1.027 156 D CA -0.429 53.582 54.000 0.020 0.000 0.923 156 D CB 0.822 41.634 40.800 0.019 0.000 1.174 156 D HN 0.157 nan 8.370 nan 0.000 0.443 157 I N -0.076 120.508 120.570 0.022 0.000 4.541 157 I HA 0.211 4.381 4.170 0.000 0.000 0.337 157 I C 0.375 176.508 176.117 0.027 0.000 1.338 157 I CA -0.098 61.217 61.300 0.025 0.000 1.244 157 I CB -1.011 37.003 38.000 0.022 0.000 1.417 157 I HN 0.388 nan 8.210 nan 0.000 0.501 158 N N 2.598 121.314 118.700 0.026 0.000 2.258 158 N HA -0.149 4.591 4.740 0.000 0.000 0.187 158 N C 1.870 177.407 175.510 0.045 0.000 1.012 158 N CA 1.473 54.538 53.050 0.025 0.000 0.870 158 N CB -0.028 38.473 38.487 0.023 0.000 0.977 158 N HN 0.630 nan 8.380 nan 0.000 0.434 159 G N 1.471 110.312 108.800 0.068 0.000 2.462 159 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 159 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 159 G C 1.442 176.423 174.900 0.136 0.000 1.121 159 G CA 0.320 45.494 45.100 0.123 0.000 0.758 159 G HN 0.233 nan 8.290 nan 0.000 0.559 160 L N 0.361 121.625 121.223 0.068 0.000 2.353 160 L HA -0.041 4.300 4.340 0.000 0.000 0.220 160 L C 2.782 179.668 176.870 0.027 0.000 1.133 160 L CA 0.160 55.030 54.840 0.050 0.000 0.798 160 L CB -0.393 41.684 42.059 0.030 0.000 0.922 160 L HN 0.173 nan 8.230 nan 0.000 0.445 161 V N -0.065 119.837 119.914 -0.020 0.000 2.439 161 V HA -0.326 3.794 4.120 0.000 0.000 0.253 161 V C 2.091 178.088 176.094 -0.162 0.000 1.074 161 V CA 1.854 64.081 62.300 -0.123 0.000 1.076 161 V CB -0.605 31.084 31.823 -0.225 0.000 0.664 161 V HN 0.546 nan 8.190 nan 0.000 0.461 162 H N -0.359 118.711 119.070 -0.001 0.000 2.572 162 H HA 0.206 4.762 4.556 0.000 0.000 0.278 162 H C -0.090 175.237 175.328 -0.003 0.000 1.050 162 H CA 0.347 56.394 56.048 -0.002 0.000 1.168 162 H CB -0.041 29.718 29.762 -0.005 0.000 1.316 162 H HN 0.395 nan 8.280 nan 0.000 0.610 163 L N 1.528 122.791 121.223 0.067 0.000 2.625 163 L HA 0.213 4.553 4.340 0.000 0.000 0.255 163 L C -1.733 175.151 176.870 0.023 0.000 1.493 163 L CA -0.940 53.927 54.840 0.045 0.000 0.796 163 L CB 1.642 43.727 42.059 0.043 0.000 1.064 163 L HN -0.120 nan 8.230 nan 0.000 0.516 164 P HA -0.162 nan 4.420 nan 0.000 0.236 164 P C 0.716 178.025 177.300 0.014 0.000 1.172 164 P CA 0.867 63.970 63.100 0.005 0.000 0.759 164 P CB 0.357 32.055 31.700 -0.002 0.000 0.843 165 Q N -0.828 118.985 119.800 0.021 0.000 2.356 165 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 165 Q C 0.866 176.887 176.000 0.035 0.000 0.901 165 Q CA -0.136 55.682 55.803 0.025 0.000 0.938 165 Q CB -0.733 28.018 28.738 0.022 0.000 1.081 165 Q HN 0.265 nan 8.270 nan 0.000 0.517 166 L N 1.932 123.176 121.223 0.035 0.000 2.573 166 L HA -0.089 4.251 4.340 0.000 0.000 0.290 166 L C 1.072 177.975 176.870 0.054 0.000 1.247 166 L CA 0.847 55.715 54.840 0.047 0.000 0.876 166 L CB 0.414 42.497 42.059 0.040 0.000 1.123 166 L HN 0.259 nan 8.230 nan 0.000 0.505 167 E N 0.039 120.286 120.200 0.078 0.000 2.571 167 E HA 0.132 4.482 4.350 0.000 0.000 0.222 167 E C -0.623 176.030 176.600 0.089 0.000 0.904 167 E CA 0.009 56.459 56.400 0.082 0.000 1.157 167 E CB 0.882 30.644 29.700 0.104 0.000 1.158 167 E HN 0.556 nan 8.360 nan 0.000 0.540 168 S N 1.379 117.147 115.700 0.114 0.000 2.571 168 S HA 0.277 4.747 4.470 0.000 0.000 0.238 168 S C -1.137 173.561 174.600 0.164 0.000 1.153 168 S CA -0.641 57.643 58.200 0.140 0.000 1.141 168 S CB 1.315 64.716 63.200 0.334 0.000 1.133 168 S HN 0.032 nan 8.310 nan 0.000 0.464 169 L N 3.098 124.307 121.223 -0.024 0.000 2.334 169 L HA 0.614 4.954 4.340 0.000 0.000 0.277 169 L C -1.443 175.326 176.870 -0.168 0.000 1.075 169 L CA -0.328 54.522 54.840 0.017 0.000 0.804 169 L CB 0.339 42.395 42.059 -0.006 0.000 1.174 169 L HN 0.677 nan 8.230 nan 0.000 0.438 170 Y N 5.621 125.931 120.300 0.017 0.000 2.563 170 Y HA 0.355 4.905 4.550 0.000 0.000 0.351 170 Y C -0.045 175.866 175.900 0.018 0.000 1.087 170 Y CA -0.418 57.691 58.100 0.013 0.000 1.272 170 Y CB 0.700 39.184 38.460 0.040 0.000 1.095 170 Y HN 0.393 nan 8.280 nan 0.000 0.620 171 L N 1.709 122.984 121.223 0.087 0.000 2.984 171 L HA 0.408 4.748 4.340 0.000 0.000 0.246 171 L C 1.209 178.100 176.870 0.034 0.000 1.268 171 L CA -0.361 54.516 54.840 0.062 0.000 1.054 171 L CB -0.061 42.021 42.059 0.037 0.000 1.393 171 L HN 0.641 nan 8.230 nan 0.000 0.532 172 G N -0.672 108.153 108.800 0.042 0.000 2.684 172 G HA2 0.054 4.014 3.960 0.000 0.000 0.255 172 G HA3 0.054 4.014 3.960 0.000 0.000 0.255 172 G C 0.492 175.358 174.900 -0.055 0.000 1.219 172 G CA -0.306 44.795 45.100 0.002 0.000 0.901 172 G HN 0.557 nan 8.290 nan 0.000 0.548 173 N N 0.278 118.906 118.700 -0.120 0.000 2.714 173 N HA -0.150 4.590 4.740 0.000 0.000 0.253 173 N C -0.112 175.273 175.510 -0.208 0.000 1.024 173 N CA 1.238 54.129 53.050 -0.265 0.000 0.726 173 N CB -0.729 37.359 38.487 -0.665 0.000 0.908 173 N HN 0.579 nan 8.380 nan 0.000 0.542 174 N N 0.343 118.982 118.700 -0.102 0.000 3.566 174 N HA 0.364 5.104 4.740 0.000 0.000 0.354 174 N C 0.388 175.879 175.510 -0.032 0.000 1.632 174 N CA -0.387 52.631 53.050 -0.054 0.000 0.690 174 N CB 0.530 39.005 38.487 -0.021 0.000 2.273 174 N HN 0.060 nan 8.380 nan 0.000 0.643 175 K N 0.464 120.859 120.400 -0.008 0.000 2.676 175 K HA 0.473 4.793 4.320 0.000 0.000 0.205 175 K C -0.368 176.242 176.600 0.016 0.000 1.084 175 K CA -0.096 56.195 56.287 0.007 0.000 1.057 175 K CB 0.467 32.974 32.500 0.012 0.000 0.791 175 K HN 0.352 nan 8.250 nan 0.000 0.484 176 I N 1.218 121.795 120.570 0.012 0.000 2.618 176 I HA -0.079 4.091 4.170 0.000 0.000 0.284 176 I C 1.002 177.136 176.117 0.029 0.000 1.146 176 I CA 0.498 61.808 61.300 0.018 0.000 1.425 176 I CB 1.082 39.091 38.000 0.014 0.000 1.383 176 I HN 0.175 nan 8.210 nan 0.000 0.562 177 T N 3.074 117.648 114.554 0.033 0.000 3.348 177 T HA 0.004 4.354 4.350 0.000 0.000 0.233 177 T C 0.201 174.923 174.700 0.037 0.000 0.960 177 T CA 0.070 62.196 62.100 0.044 0.000 1.343 177 T CB -0.049 68.843 68.868 0.041 0.000 1.068 177 T HN 0.704 nan 8.240 nan 0.000 0.410 178 D N 0.899 121.316 120.400 0.028 0.000 2.339 178 D HA 0.291 4.931 4.640 0.000 0.000 0.245 178 D C 0.544 176.855 176.300 0.019 0.000 1.115 178 D CA -0.210 53.804 54.000 0.022 0.000 0.917 178 D CB 0.532 41.343 40.800 0.018 0.000 1.192 178 D HN 0.466 nan 8.370 nan 0.000 0.428 179 I N -1.428 119.151 120.570 0.015 0.000 4.263 179 I HA 0.159 4.329 4.170 0.000 0.000 0.335 179 I C 0.681 176.801 176.117 0.006 0.000 1.389 179 I CA -0.544 60.762 61.300 0.011 0.000 1.156 179 I CB 0.321 38.329 38.000 0.013 0.000 1.510 179 I HN 0.190 nan 8.210 nan 0.000 0.566 180 T N 0.871 115.428 114.554 0.004 0.000 2.897 180 T HA -0.185 4.165 4.350 0.000 0.000 0.271 180 T C 2.003 176.700 174.700 -0.006 0.000 1.084 180 T CA 1.677 63.776 62.100 -0.001 0.000 1.123 180 T CB -0.282 68.585 68.868 -0.001 0.000 0.865 180 T HN 0.445 nan 8.240 nan 0.000 0.496 181 V N 2.082 121.994 119.914 -0.005 0.000 2.324 181 V HA -0.167 3.954 4.120 0.000 0.000 0.250 181 V C 2.093 178.180 176.094 -0.011 0.000 1.060 181 V CA 1.677 63.970 62.300 -0.011 0.000 1.042 181 V CB -0.714 31.106 31.823 -0.004 0.000 0.650 181 V HN 0.607 nan 8.190 nan 0.000 0.450 182 L N 0.572 121.792 121.223 -0.005 0.000 2.450 182 L HA -0.095 4.245 4.340 0.000 0.000 0.224 182 L C 2.534 179.399 176.870 -0.007 0.000 1.149 182 L CA 1.361 56.198 54.840 -0.004 0.000 0.816 182 L CB -0.895 41.164 42.059 -0.001 0.000 0.932 182 L HN 0.322 nan 8.230 nan 0.000 0.449 183 S N 0.177 115.872 115.700 -0.010 0.000 2.465 183 S HA -0.114 4.356 4.470 0.000 0.000 0.241 183 S C 1.824 176.416 174.600 -0.013 0.000 1.000 183 S CA 1.151 59.344 58.200 -0.011 0.000 0.964 183 S CB -0.168 63.025 63.200 -0.012 0.000 0.763 183 S HN 0.548 nan 8.310 nan 0.000 0.512 184 R N 0.130 120.620 120.500 -0.016 0.000 2.404 184 R HA 0.286 4.626 4.340 0.000 0.000 0.237 184 R C 0.138 176.430 176.300 -0.013 0.000 0.907 184 R CA -0.013 56.075 56.100 -0.019 0.000 1.063 184 R CB -0.004 30.276 30.300 -0.033 0.000 1.134 184 R HN 0.311 nan 8.270 nan 0.000 0.529 185 L N 3.141 124.359 121.223 -0.008 0.000 2.803 185 L HA 0.089 4.429 4.340 0.000 0.000 0.241 185 L C 0.693 177.564 176.870 0.003 0.000 1.404 185 L CA 0.078 54.918 54.840 0.000 0.000 1.211 185 L CB -0.386 41.675 42.059 0.004 0.000 1.585 185 L HN 0.099 nan 8.230 nan 0.000 0.430 186 T N -4.120 110.435 114.554 0.001 0.000 3.535 186 T HA 0.065 4.416 4.350 0.000 0.000 0.238 186 T C 0.940 175.645 174.700 0.008 0.000 0.909 186 T CA -0.170 61.931 62.100 0.003 0.000 0.928 186 T CB 0.047 68.914 68.868 -0.000 0.000 1.134 186 T HN 0.235 nan 8.240 nan 0.000 0.627 187 K N 0.196 120.604 120.400 0.013 0.000 2.567 187 K HA 0.396 4.716 4.320 0.000 0.000 0.218 187 K C 0.287 176.903 176.600 0.027 0.000 1.440 187 K CA -0.257 56.042 56.287 0.021 0.000 0.995 187 K CB 0.150 32.666 32.500 0.026 0.000 1.186 187 K HN 0.435 nan 8.250 nan 0.000 0.593 188 L N 3.448 124.684 121.223 0.022 0.000 2.660 188 L HA -0.031 4.309 4.340 0.000 0.000 0.272 188 L C 0.360 177.242 176.870 0.020 0.000 1.194 188 L CA 0.167 55.019 54.840 0.021 0.000 0.945 188 L CB 0.338 42.400 42.059 0.006 0.000 1.212 188 L HN 0.329 nan 8.230 nan 0.000 0.490 189 D N -0.478 119.941 120.400 0.032 0.000 2.350 189 D HA 0.014 4.654 4.640 0.000 0.000 0.213 189 D C 0.414 176.733 176.300 0.033 0.000 1.031 189 D CA 0.113 54.132 54.000 0.033 0.000 0.861 189 D CB 0.324 41.151 40.800 0.045 0.000 0.926 189 D HN 0.387 nan 8.370 nan 0.000 0.520 190 T N -0.162 114.402 114.554 0.016 0.000 2.887 190 T HA 0.647 4.997 4.350 0.000 0.000 0.292 190 T C -1.322 173.327 174.700 -0.084 0.000 1.087 190 T CA -0.790 61.303 62.100 -0.012 0.000 1.009 190 T CB 2.174 71.013 68.868 -0.048 0.000 1.203 190 T HN 0.085 nan 8.240 nan 0.000 0.518 191 L N 1.094 122.244 121.223 -0.120 0.000 3.657 191 L HA 0.527 4.867 4.340 0.000 0.000 0.264 191 L C -0.695 176.127 176.870 -0.080 0.000 0.988 191 L CA -0.205 54.552 54.840 -0.139 0.000 1.245 191 L CB 1.264 43.303 42.059 -0.034 0.000 1.965 191 L HN 0.684 nan 8.230 nan 0.000 0.626 192 S N 3.633 119.183 115.700 -0.250 0.000 2.686 192 S HA 0.890 5.360 4.470 0.000 0.000 0.270 192 S C 0.323 174.913 174.600 -0.018 0.000 1.194 192 S CA -0.005 58.119 58.200 -0.127 0.000 0.990 192 S CB 0.829 63.920 63.200 -0.181 0.000 1.029 192 S HN 0.835 nan 8.310 nan 0.000 0.560 193 L N 0.113 121.348 121.223 0.020 0.000 5.773 193 L HA 0.040 4.381 4.340 0.000 0.000 0.594 193 L C -0.272 176.611 176.870 0.021 0.000 0.567 193 L CA -0.182 54.670 54.840 0.021 0.000 2.513 193 L CB -0.378 41.696 42.059 0.025 0.000 1.856 193 L HN 0.759 nan 8.230 nan 0.000 0.551 194 E N 0.411 120.633 120.200 0.036 0.000 2.437 194 E HA 0.040 4.390 4.350 0.000 0.000 0.263 194 E C -0.028 176.564 176.600 -0.014 0.000 1.030 194 E CA 0.126 56.545 56.400 0.031 0.000 0.934 194 E CB 0.376 30.111 29.700 0.059 0.000 0.943 194 E HN 0.177 nan 8.360 nan 0.000 0.444 195 D N 1.367 121.748 120.400 -0.033 0.000 2.956 195 D HA -0.176 4.464 4.640 0.000 0.000 0.240 195 D C -1.105 175.149 176.300 -0.077 0.000 1.141 195 D CA 0.855 54.815 54.000 -0.066 0.000 0.820 195 D CB -1.022 39.738 40.800 -0.067 0.000 0.988 195 D HN 0.649 nan 8.370 nan 0.000 0.417 196 N N 0.328 118.974 118.700 -0.091 0.000 3.567 196 N HA 0.362 5.103 4.740 0.000 0.000 0.347 196 N C -0.013 175.429 175.510 -0.115 0.000 1.553 196 N CA -0.425 52.583 53.050 -0.070 0.000 0.636 196 N CB 0.429 38.896 38.487 -0.033 0.000 2.483 196 N HN 0.120 nan 8.380 nan 0.000 0.608 197 Q N 0.679 120.459 119.800 -0.034 0.000 2.063 197 Q HA 0.436 4.776 4.340 0.000 0.000 0.245 197 Q C -0.855 175.236 176.000 0.151 0.000 0.828 197 Q CA -0.135 55.721 55.803 0.087 0.000 1.089 197 Q CB 0.687 29.550 28.738 0.209 0.000 1.232 197 Q HN 0.433 nan 8.270 nan 0.000 0.445 198 I N 1.743 122.337 120.570 0.041 0.000 2.671 198 I HA -0.096 4.074 4.170 0.000 0.000 0.285 198 I C 1.271 177.450 176.117 0.103 0.000 1.148 198 I CA 0.424 61.759 61.300 0.059 0.000 1.386 198 I CB 0.585 38.602 38.000 0.029 0.000 1.406 198 I HN 0.287 nan 8.210 nan 0.000 0.540 199 S N 2.713 118.484 115.700 0.119 0.000 2.502 199 S HA 0.032 4.502 4.470 0.000 0.000 0.228 199 S C 0.428 175.074 174.600 0.076 0.000 1.061 199 S CA -0.264 58.011 58.200 0.125 0.000 0.935 199 S CB 0.144 63.408 63.200 0.105 0.000 0.809 199 S HN 0.657 nan 8.310 nan 0.000 0.510 200 D N 1.402 121.834 120.400 0.053 0.000 2.303 200 D HA 0.408 5.048 4.640 0.000 0.000 0.236 200 D C 0.642 176.957 176.300 0.024 0.000 1.068 200 D CA -0.693 53.326 54.000 0.032 0.000 0.830 200 D CB 1.135 41.949 40.800 0.023 0.000 1.109 200 D HN 0.425 nan 8.370 nan 0.000 0.496 201 I N 0.954 121.533 120.570 0.014 0.000 4.082 201 I HA 0.127 4.297 4.170 0.000 0.000 0.337 201 I C 1.056 177.170 176.117 -0.005 0.000 1.352 201 I CA -0.343 60.961 61.300 0.006 0.000 1.097 201 I CB 0.343 38.344 38.000 0.003 0.000 1.048 201 I HN 0.138 nan 8.210 nan 0.000 0.393 202 V N 2.793 122.703 119.914 -0.006 0.000 2.313 202 V HA -0.195 3.925 4.120 0.000 0.000 0.253 202 V C 0.082 176.171 176.094 -0.010 0.000 1.070 202 V CA 2.591 64.884 62.300 -0.011 0.000 1.057 202 V CB -1.997 29.820 31.823 -0.009 0.000 0.653 202 V HN 0.389 nan 8.190 nan 0.000 0.450 203 P HA -0.179 nan 4.420 nan 0.000 0.217 203 P C 1.671 178.966 177.300 -0.007 0.000 1.151 203 P CA 1.444 64.541 63.100 -0.005 0.000 0.849 203 P CB -0.191 31.508 31.700 -0.002 0.000 0.787 204 L N -1.962 119.257 121.223 -0.008 0.000 2.549 204 L HA -0.078 4.262 4.340 0.000 0.000 0.229 204 L C 2.370 179.232 176.870 -0.013 0.000 1.158 204 L CA 0.683 55.517 54.840 -0.010 0.000 0.842 204 L CB -1.149 40.904 42.059 -0.010 0.000 0.952 204 L HN -0.051 nan 8.230 nan 0.000 0.452 205 A N 1.148 123.959 122.820 -0.015 0.000 1.884 205 A HA -0.222 4.098 4.320 0.000 0.000 0.219 205 A C 2.253 179.828 177.584 -0.015 0.000 1.197 205 A CA 2.119 54.145 52.037 -0.017 0.000 0.637 205 A CB -1.220 17.770 19.000 -0.017 0.000 0.827 205 A HN 0.450 nan 8.150 nan 0.000 0.450 206 G N -1.567 107.226 108.800 -0.012 0.000 3.181 206 G HA2 0.355 4.315 3.960 0.000 0.000 0.219 206 G HA3 0.355 4.315 3.960 0.000 0.000 0.219 206 G C 0.277 175.172 174.900 -0.008 0.000 1.182 206 G CA -0.157 44.938 45.100 -0.010 0.000 0.791 206 G HN 0.278 nan 8.290 nan 0.000 0.537 207 L N 2.501 123.719 121.223 -0.009 0.000 2.919 207 L HA 0.152 4.492 4.340 0.000 0.000 0.242 207 L C 2.369 179.235 176.870 -0.006 0.000 1.366 207 L CA 0.321 55.157 54.840 -0.006 0.000 1.212 207 L CB -0.657 41.398 42.059 -0.007 0.000 1.604 207 L HN 0.257 nan 8.230 nan 0.000 0.433 208 T N -3.776 110.775 114.554 -0.006 0.000 2.977 208 T HA -0.191 4.159 4.350 0.000 0.000 0.271 208 T C 1.512 176.211 174.700 -0.002 0.000 1.105 208 T CA 1.036 63.133 62.100 -0.006 0.000 1.116 208 T CB -0.184 68.681 68.868 -0.005 0.000 0.878 208 T HN 0.343 nan 8.240 nan 0.000 0.509 209 K N 0.366 120.767 120.400 0.002 0.000 2.476 209 K HA 0.327 4.647 4.320 0.000 0.000 0.196 209 K C 0.665 177.270 176.600 0.008 0.000 1.025 209 K CA -0.279 56.012 56.287 0.007 0.000 1.138 209 K CB -0.131 32.376 32.500 0.011 0.000 0.860 209 K HN 0.439 nan 8.250 nan 0.000 0.515 210 L N 0.251 121.476 121.223 0.002 0.000 2.416 210 L HA -0.097 4.243 4.340 0.000 0.000 0.212 210 L C 1.442 178.313 176.870 0.001 0.000 1.200 210 L CA 0.921 55.762 54.840 0.001 0.000 0.841 210 L CB 0.312 42.367 42.059 -0.007 0.000 1.299 210 L HN 0.207 nan 8.230 nan 0.000 0.538 211 Q N -1.289 118.510 119.800 -0.002 0.000 2.015 211 Q HA 0.070 4.410 4.340 0.000 0.000 0.167 211 Q C -0.971 175.017 176.000 -0.019 0.000 0.695 211 Q CA -0.198 55.603 55.803 -0.004 0.000 0.805 211 Q CB 0.601 29.348 28.738 0.014 0.000 1.201 211 Q HN 0.643 nan 8.270 nan 0.000 0.370 212 N N 1.907 120.609 118.700 0.005 0.000 2.696 212 N HA 0.322 5.062 4.740 0.000 0.000 0.246 212 N C -1.652 173.857 175.510 -0.003 0.000 1.057 212 N CA -0.189 52.858 53.050 -0.004 0.000 0.867 212 N CB 1.870 40.466 38.487 0.180 0.000 1.141 212 N HN 0.204 nan 8.380 nan 0.000 0.517 213 L N 2.293 123.383 121.223 -0.221 0.000 2.325 213 L HA 0.555 4.896 4.340 0.000 0.000 0.278 213 L C -1.510 175.145 176.870 -0.358 0.000 1.023 213 L CA -0.682 54.084 54.840 -0.123 0.000 0.811 213 L CB 0.673 42.684 42.059 -0.081 0.000 1.249 213 L HN 0.294 nan 8.230 nan 0.000 0.431 214 Y N 5.670 125.952 120.300 -0.030 0.000 2.373 214 Y HA 0.434 4.984 4.550 0.000 0.000 0.327 214 Y C -0.066 175.835 175.900 0.002 0.000 1.036 214 Y CA -0.613 57.481 58.100 -0.010 0.000 1.265 214 Y CB 1.103 39.549 38.460 -0.023 0.000 1.108 214 Y HN 0.427 nan 8.280 nan 0.000 0.471 215 L N 1.596 122.889 121.223 0.117 0.000 3.110 215 L HA 0.289 4.629 4.340 0.000 0.000 0.266 215 L C 0.346 177.277 176.870 0.101 0.000 1.257 215 L CA -0.139 54.758 54.840 0.094 0.000 1.038 215 L CB 0.154 42.258 42.059 0.074 0.000 1.395 215 L HN 0.450 nan 8.230 nan 0.000 0.566 216 S N 0.299 116.070 115.700 0.118 0.000 2.598 216 S HA 0.075 4.545 4.470 0.000 0.000 0.256 216 S C 0.962 175.590 174.600 0.048 0.000 1.350 216 S CA -0.456 57.812 58.200 0.113 0.000 0.984 216 S CB 0.349 63.629 63.200 0.133 0.000 0.930 216 S HN 0.281 nan 8.310 nan 0.000 0.577 217 K N -0.485 119.931 120.400 0.026 0.000 3.013 217 K HA -0.187 4.133 4.320 0.000 0.000 0.275 217 K C -0.245 176.277 176.600 -0.129 0.000 1.086 217 K CA 0.775 57.041 56.287 -0.036 0.000 0.814 217 K CB -1.937 30.547 32.500 -0.025 0.000 1.212 217 K HN 0.537 nan 8.250 nan 0.000 0.468 218 N N 0.265 118.893 118.700 -0.120 0.000 2.643 218 N HA 0.198 4.938 4.740 0.000 0.000 0.305 218 N C 0.262 175.606 175.510 -0.278 0.000 1.283 218 N CA -0.440 52.466 53.050 -0.239 0.000 0.946 218 N CB 0.411 38.851 38.487 -0.079 0.000 1.149 218 N HN 0.083 nan 8.380 nan 0.000 0.600 219 H N 0.813 119.914 119.070 0.052 0.000 2.499 219 H HA 0.282 4.839 4.556 0.000 0.000 0.262 219 H C -0.246 175.137 175.328 0.092 0.000 1.363 219 H CA -0.243 55.838 56.048 0.055 0.000 1.072 219 H CB -0.241 29.542 29.762 0.034 0.000 1.602 219 H HN 0.227 nan 8.280 nan 0.000 0.526 220 I N 1.341 122.039 120.570 0.213 0.000 2.347 220 I HA 0.009 4.179 4.170 0.000 0.000 0.294 220 I C 1.147 177.469 176.117 0.342 0.000 1.090 220 I CA 0.291 61.743 61.300 0.253 0.000 1.314 220 I CB 0.751 38.946 38.000 0.325 0.000 1.423 220 I HN 0.153 nan 8.210 nan 0.000 0.503 221 S N 3.854 119.676 115.700 0.203 0.000 2.398 221 S HA -0.031 4.440 4.470 0.000 0.000 0.220 221 S C 0.649 175.287 174.600 0.065 0.000 1.046 221 S CA 0.244 58.539 58.200 0.158 0.000 0.953 221 S CB 0.136 63.387 63.200 0.085 0.000 0.856 221 S HN 0.771 nan 8.310 nan 0.000 0.506 222 D N -0.256 120.143 120.400 -0.001 0.000 2.354 222 D HA 0.372 5.012 4.640 0.000 0.000 0.247 222 D C 0.385 176.571 176.300 -0.190 0.000 1.138 222 D CA 0.033 53.982 54.000 -0.084 0.000 0.958 222 D CB 0.662 41.434 40.800 -0.048 0.000 1.144 222 D HN 0.034 nan 8.370 nan 0.000 0.458 223 L N 1.193 122.276 121.223 -0.233 0.000 3.467 223 L HA 0.225 4.565 4.340 0.000 0.000 0.315 223 L C 1.947 178.714 176.870 -0.172 0.000 1.184 223 L CA -0.230 54.440 54.840 -0.283 0.000 1.124 223 L CB 0.171 41.931 42.059 -0.498 0.000 1.585 223 L HN 0.350 nan 8.230 nan 0.000 0.617 224 R N 0.896 121.320 120.500 -0.126 0.000 2.211 224 R HA -0.174 4.166 4.340 0.000 0.000 0.240 224 R C 2.257 178.515 176.300 -0.069 0.000 1.144 224 R CA 1.358 57.407 56.100 -0.084 0.000 0.992 224 R CB -0.212 30.051 30.300 -0.061 0.000 0.869 224 R HN 0.387 nan 8.270 nan 0.000 0.462 225 A N 1.169 123.946 122.820 -0.071 0.000 1.851 225 A HA -0.167 4.153 4.320 0.000 0.000 0.216 225 A C 1.700 179.254 177.584 -0.050 0.000 1.195 225 A CA 1.398 53.404 52.037 -0.052 0.000 0.622 225 A CB -0.400 18.572 19.000 -0.047 0.000 0.831 225 A HN 0.185 nan 8.150 nan 0.000 0.444 226 L N 0.036 121.221 121.223 -0.063 0.000 2.660 226 L HA 0.247 4.587 4.340 0.000 0.000 0.238 226 L C 2.265 179.105 176.870 -0.050 0.000 1.161 226 L CA 0.754 55.562 54.840 -0.054 0.000 0.937 226 L CB -1.018 41.004 42.059 -0.062 0.000 1.122 226 L HN 0.328 nan 8.230 nan 0.000 0.435 227 A N 0.475 123.265 122.820 -0.050 0.000 2.139 227 A HA -0.079 4.241 4.320 0.000 0.000 0.221 227 A C 2.166 179.731 177.584 -0.032 0.000 1.159 227 A CA 1.675 53.687 52.037 -0.043 0.000 0.662 227 A CB -0.647 18.330 19.000 -0.040 0.000 0.796 227 A HN 0.487 nan 8.150 nan 0.000 0.463 228 G N -1.382 107.401 108.800 -0.028 0.000 3.324 228 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 228 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 228 G C 0.498 175.386 174.900 -0.020 0.000 1.072 228 G CA -0.319 44.769 45.100 -0.022 0.000 0.787 228 G HN 0.347 nan 8.290 nan 0.000 0.537 229 L N 1.155 122.364 121.223 -0.024 0.000 2.803 229 L HA 0.175 4.515 4.340 0.000 0.000 0.241 229 L C 1.763 178.621 176.870 -0.020 0.000 1.404 229 L CA -0.045 54.782 54.840 -0.022 0.000 1.211 229 L CB -0.003 42.038 42.059 -0.029 0.000 1.585 229 L HN 0.130 nan 8.230 nan 0.000 0.430 230 K N 0.620 121.011 120.400 -0.015 0.000 2.616 230 K HA -0.073 4.247 4.320 0.000 0.000 0.192 230 K C 0.848 177.442 176.600 -0.009 0.000 1.031 230 K CA 0.605 56.885 56.287 -0.012 0.000 1.004 230 K CB -0.025 32.469 32.500 -0.009 0.000 0.810 230 K HN 0.554 nan 8.250 nan 0.000 0.497 231 N N -0.556 118.138 118.700 -0.010 0.000 2.171 231 N HA 0.132 4.872 4.740 0.000 0.000 0.212 231 N C -0.479 175.025 175.510 -0.010 0.000 1.184 231 N CA -0.382 52.664 53.050 -0.007 0.000 0.888 231 N CB 0.611 39.097 38.487 -0.002 0.000 1.038 231 N HN 0.009 nan 8.380 nan 0.000 0.517 232 L N 0.638 121.849 121.223 -0.019 0.000 2.503 232 L HA -0.082 4.258 4.340 0.000 0.000 0.287 232 L C 1.024 177.878 176.870 -0.026 0.000 1.252 232 L CA 0.998 55.820 54.840 -0.029 0.000 0.835 232 L CB 0.440 42.474 42.059 -0.042 0.000 1.099 232 L HN 0.218 nan 8.230 nan 0.000 0.516 233 D N -0.528 119.851 120.400 -0.036 0.000 2.135 233 D HA 0.095 4.735 4.640 0.000 0.000 0.318 233 D C -0.562 175.710 176.300 -0.047 0.000 1.109 233 D CA 0.254 54.237 54.000 -0.028 0.000 0.952 233 D CB 0.773 41.567 40.800 -0.010 0.000 1.816 233 D HN 0.107 nan 8.370 nan 0.000 0.528 234 V N 1.723 121.587 119.914 -0.084 0.000 2.656 234 V HA 0.688 4.808 4.120 0.000 0.000 0.307 234 V C -1.169 174.768 176.094 -0.261 0.000 1.051 234 V CA -0.824 61.390 62.300 -0.145 0.000 0.893 234 V CB 2.057 33.802 31.823 -0.131 0.000 0.999 234 V HN 0.242 nan 8.190 nan 0.000 0.426 235 L N 3.428 124.498 121.223 -0.256 0.000 2.466 235 L HA 0.681 5.021 4.340 0.000 0.000 0.258 235 L C -0.890 175.851 176.870 -0.215 0.000 0.973 235 L CA -0.114 54.567 54.840 -0.265 0.000 0.826 235 L CB 2.493 44.475 42.059 -0.128 0.000 1.372 235 L HN 0.751 nan 8.230 nan 0.000 0.409 236 E N 4.992 125.082 120.200 -0.183 0.000 2.761 236 E HA 0.339 4.689 4.350 0.000 0.000 0.266 236 E C -1.215 175.438 176.600 0.089 0.000 1.097 236 E CA -0.092 56.292 56.400 -0.027 0.000 0.773 236 E CB 1.137 30.837 29.700 0.000 0.000 1.453 236 E HN 0.518 nan 8.360 nan 0.000 0.388 237 L N 3.766 125.086 121.223 0.163 0.000 2.657 237 L HA 0.407 4.747 4.340 0.000 0.000 0.239 237 L C -0.729 176.316 176.870 0.292 0.000 1.215 237 L CA -0.267 54.726 54.840 0.255 0.000 1.161 237 L CB -0.135 42.121 42.059 0.329 0.000 1.436 237 L HN 0.310 nan 8.230 nan 0.000 0.414 238 F N 0.022 119.995 119.950 0.038 0.000 2.520 238 F HA 0.400 4.928 4.527 0.000 0.000 0.322 238 F C 0.937 176.718 175.800 -0.032 0.000 1.103 238 F CA -0.427 57.546 58.000 -0.045 0.000 0.926 238 F CB 1.871 40.800 39.000 -0.117 0.000 1.154 238 F HN 0.154 nan 8.300 nan 0.000 0.453 239 S N 2.672 118.207 115.700 -0.274 0.000 3.867 239 S HA -0.149 4.321 4.470 0.000 0.000 0.334 239 S C -0.379 174.162 174.600 -0.099 0.000 1.069 239 S CA -0.013 58.148 58.200 -0.066 0.000 0.977 239 S CB -1.381 61.825 63.200 0.009 0.000 0.889 239 S HN 0.621 nan 8.310 nan 0.000 0.484 240 Q N 1.271 120.957 119.800 -0.190 0.000 2.432 240 Q HA 0.253 4.593 4.340 0.000 0.000 0.264 240 Q C 0.639 176.570 176.000 -0.114 0.000 1.035 240 Q CA 0.425 56.168 55.803 -0.101 0.000 0.908 240 Q CB 0.315 29.057 28.738 0.006 0.000 1.280 240 Q HN 0.429 nan 8.270 nan 0.000 0.455 241 E N 0.902 121.123 120.200 0.035 0.000 3.935 241 E HA 0.185 4.535 4.350 0.000 0.000 0.226 241 E C -0.709 176.019 176.600 0.212 0.000 1.220 241 E CA -0.221 56.228 56.400 0.082 0.000 1.226 241 E CB 0.201 29.959 29.700 0.097 0.000 1.237 241 E HN 0.500 nan 8.360 nan 0.000 0.417 242 C N 0.948 120.319 119.300 0.117 0.000 2.657 242 C HA 0.512 4.972 4.460 0.000 0.000 0.404 242 C C 0.579 175.552 174.990 -0.029 0.000 1.291 242 C CA -0.623 58.436 59.018 0.068 0.000 2.218 242 C CB -0.307 27.484 27.740 0.085 0.000 2.687 242 C HN 0.546 nan 8.230 nan 0.000 0.634 243 L N 2.648 123.831 121.223 -0.068 0.000 2.371 243 L HA 0.658 4.998 4.340 0.000 0.000 0.262 243 L C -0.896 175.957 176.870 -0.028 0.000 1.006 243 L CA -0.100 54.703 54.840 -0.063 0.000 0.818 243 L CB 1.623 43.619 42.059 -0.104 0.000 1.354 243 L HN 0.653 nan 8.230 nan 0.000 0.415 244 N N 1.834 120.534 118.700 -0.001 0.000 2.362 244 N HA 0.427 5.167 4.740 0.000 0.000 0.299 244 N C -1.145 174.374 175.510 0.014 0.000 1.170 244 N CA -0.773 52.291 53.050 0.023 0.000 0.825 244 N CB 1.464 39.990 38.487 0.066 0.000 1.299 244 N HN 0.414 nan 8.380 nan 0.000 0.502 245 K N 1.463 121.875 120.400 0.020 0.000 2.412 245 K HA 0.240 4.560 4.320 0.000 0.000 0.281 245 K C -2.213 174.404 176.600 0.027 0.000 1.027 245 K CA -1.303 54.994 56.287 0.017 0.000 0.989 245 K CB -0.177 32.334 32.500 0.019 0.000 0.935 245 K HN 0.313 nan 8.250 nan 0.000 0.475 246 P HA -0.061 nan 4.420 nan 0.000 0.261 246 P C -0.186 177.142 177.300 0.046 0.000 1.165 246 P CA 0.441 63.560 63.100 0.033 0.000 0.759 246 P CB 0.372 32.091 31.700 0.031 0.000 0.772 247 I N 3.239 123.844 120.570 0.058 0.000 2.603 247 I HA 0.213 4.383 4.170 0.000 0.000 0.300 247 I C 0.181 176.355 176.117 0.095 0.000 1.017 247 I CA -1.014 60.328 61.300 0.070 0.000 1.098 247 I CB 1.692 39.737 38.000 0.075 0.000 1.279 247 I HN 0.212 nan 8.210 nan 0.000 0.437 248 N N 4.438 123.191 118.700 0.089 0.000 2.438 248 N HA 0.001 4.741 4.740 0.000 0.000 0.267 248 N C 0.040 175.639 175.510 0.147 0.000 1.222 248 N CA 0.030 53.148 53.050 0.114 0.000 0.930 248 N CB -0.009 38.521 38.487 0.072 0.000 1.083 248 N HN 0.367 nan 8.380 nan 0.000 0.476 249 H N 2.261 121.406 119.070 0.124 0.000 2.929 249 H HA 0.110 4.666 4.556 0.000 0.000 0.317 249 H C -0.589 174.804 175.328 0.107 0.000 1.031 249 H CA 0.372 56.500 56.048 0.134 0.000 1.466 249 H CB 0.600 30.523 29.762 0.268 0.000 1.482 249 H HN 0.467 nan 8.280 nan 0.000 0.561 250 Q N 2.291 121.804 119.800 -0.480 0.000 2.572 250 Q HA 0.307 4.647 4.340 0.000 0.000 0.284 250 Q C 1.102 176.760 176.000 -0.570 0.000 1.091 250 Q CA -0.898 54.654 55.803 -0.419 0.000 0.840 250 Q CB 1.457 30.101 28.738 -0.157 0.000 1.433 250 Q HN 0.601 nan 8.270 nan 0.000 0.471 251 S N 0.302 115.827 115.700 -0.293 0.000 2.453 251 S HA -0.018 4.452 4.470 0.000 0.000 0.231 251 S C 0.299 174.764 174.600 -0.224 0.000 1.005 251 S CA 0.748 58.807 58.200 -0.235 0.000 0.949 251 S CB -0.075 63.034 63.200 -0.150 0.000 0.774 251 S HN 0.452 nan 8.310 nan 0.000 0.510 252 N N 0.828 119.442 118.700 -0.144 0.000 2.491 252 N HA 0.446 5.186 4.740 0.000 0.000 0.274 252 N C -1.598 173.903 175.510 -0.016 0.000 1.023 252 N CA -0.426 52.587 53.050 -0.061 0.000 0.902 252 N CB 1.060 39.529 38.487 -0.031 0.000 1.267 252 N HN 0.026 nan 8.380 nan 0.000 0.503 253 L N 3.445 124.706 121.223 0.063 0.000 2.342 253 L HA 0.724 5.064 4.340 0.000 0.000 0.271 253 L C -1.251 175.737 176.870 0.196 0.000 1.008 253 L CA -0.715 54.203 54.840 0.129 0.000 0.818 253 L CB 2.023 44.182 42.059 0.166 0.000 1.296 253 L HN 0.265 nan 8.230 nan 0.000 0.427 254 V N 4.986 124.997 119.914 0.162 0.000 2.577 254 V HA 0.430 4.550 4.120 0.000 0.000 0.294 254 V C -0.965 175.210 176.094 0.135 0.000 1.052 254 V CA -0.588 61.777 62.300 0.108 0.000 0.891 254 V CB 1.925 33.762 31.823 0.024 0.000 1.017 254 V HN 0.478 nan 8.190 nan 0.000 0.436 255 V N 7.262 127.293 119.914 0.195 0.000 2.417 255 V HA 0.479 4.599 4.120 0.000 0.000 0.291 255 V C -2.290 173.873 176.094 0.115 0.000 1.024 255 V CA -2.154 60.265 62.300 0.198 0.000 0.861 255 V CB 2.388 34.415 31.823 0.339 0.000 0.985 255 V HN 0.671 nan 8.190 nan 0.000 0.436 256 P HA 0.045 nan 4.420 nan 0.000 0.268 256 P C -0.147 177.219 177.300 0.110 0.000 1.204 256 P CA 0.041 63.183 63.100 0.070 0.000 0.768 256 P CB 0.289 32.026 31.700 0.062 0.000 0.842 257 N N 1.274 120.037 118.700 0.104 0.000 2.454 257 N HA -0.006 4.734 4.740 0.000 0.000 0.260 257 N C 1.011 176.599 175.510 0.130 0.000 1.218 257 N CA 0.214 53.347 53.050 0.139 0.000 0.904 257 N CB 0.571 39.144 38.487 0.143 0.000 1.065 257 N HN 0.445 nan 8.380 nan 0.000 0.462 258 T N -0.322 114.325 114.554 0.155 0.000 3.038 258 T HA 0.056 4.406 4.350 0.000 0.000 0.244 258 T C 0.787 175.508 174.700 0.036 0.000 1.016 258 T CA -0.124 62.030 62.100 0.091 0.000 1.098 258 T CB -0.088 68.840 68.868 0.099 0.000 0.954 258 T HN 0.168 nan 8.240 nan 0.000 0.469 259 V N 2.601 122.516 119.914 0.002 0.000 2.843 259 V HA 0.189 4.309 4.120 0.000 0.000 0.305 259 V C 0.141 176.195 176.094 -0.068 0.000 1.120 259 V CA 0.363 62.602 62.300 -0.103 0.000 1.254 259 V CB -0.166 31.451 31.823 -0.343 0.000 0.901 259 V HN 0.474 nan 8.190 nan 0.000 0.503 260 K N 2.747 123.094 120.400 -0.088 0.000 2.477 260 K HA 0.447 4.767 4.320 0.000 0.000 0.255 260 K C -0.483 176.016 176.600 -0.169 0.000 0.952 260 K CA -0.953 55.277 56.287 -0.094 0.000 0.826 260 K CB 2.075 34.530 32.500 -0.075 0.000 1.331 260 K HN 0.617 nan 8.250 nan 0.000 0.437 261 N N -0.392 118.234 118.700 -0.124 0.000 2.495 261 N HA 0.119 4.859 4.740 0.000 0.000 0.294 261 N C 1.074 176.492 175.510 -0.153 0.000 1.276 261 N CA 0.088 53.050 53.050 -0.148 0.000 0.973 261 N CB 0.819 39.270 38.487 -0.060 0.000 1.143 261 N HN 0.635 nan 8.380 nan 0.000 0.589 262 T N -2.530 111.945 114.554 -0.132 0.000 2.915 262 T HA -0.132 4.218 4.350 0.000 0.000 0.269 262 T C 0.712 175.370 174.700 -0.071 0.000 1.071 262 T CA 1.544 63.579 62.100 -0.108 0.000 1.132 262 T CB -0.402 68.415 68.868 -0.085 0.000 0.878 262 T HN 0.643 nan 8.240 nan 0.000 0.479 263 D N 0.440 120.808 120.400 -0.053 0.000 2.350 263 D HA 0.271 4.911 4.640 0.000 0.000 0.213 263 D C 1.615 177.895 176.300 -0.034 0.000 1.031 263 D CA 0.547 54.526 54.000 -0.035 0.000 0.861 263 D CB -0.680 40.107 40.800 -0.021 0.000 0.926 263 D HN 0.642 nan 8.370 nan 0.000 0.520 264 G N 0.260 109.032 108.800 -0.046 0.000 2.141 264 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 264 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 264 G C 0.233 175.118 174.900 -0.025 0.000 0.984 264 G CA 0.202 45.278 45.100 -0.040 0.000 0.660 264 G HN 0.796 nan 8.290 nan 0.000 0.525 265 S N -0.006 115.681 115.700 -0.021 0.000 2.545 265 S HA 0.666 5.136 4.470 0.000 0.000 0.275 265 S C 0.539 175.139 174.600 0.001 0.000 1.299 265 S CA -0.781 57.418 58.200 -0.002 0.000 1.048 265 S CB 1.619 64.823 63.200 0.007 0.000 0.938 265 S HN 0.656 nan 8.310 nan 0.000 0.496 266 L N 3.776 125.013 121.223 0.024 0.000 2.678 266 L HA 0.082 4.423 4.340 0.000 0.000 0.276 266 L C -0.087 176.796 176.870 0.021 0.000 1.142 266 L CA -0.418 54.443 54.840 0.035 0.000 0.961 266 L CB -0.090 42.026 42.059 0.096 0.000 1.291 266 L HN 0.568 nan 8.230 nan 0.000 0.476 267 V N 3.174 123.074 119.914 -0.023 0.000 2.557 267 V HA -0.073 4.048 4.120 0.000 0.000 0.301 267 V C 0.996 177.032 176.094 -0.096 0.000 1.026 267 V CA -0.049 62.234 62.300 -0.027 0.000 1.137 267 V CB 0.618 32.421 31.823 -0.034 0.000 0.917 267 V HN 0.823 nan 8.190 nan 0.000 0.484 268 T N 5.492 120.003 114.554 -0.071 0.000 2.779 268 T HA 0.302 4.652 4.350 0.000 0.000 0.296 268 T C -2.357 172.232 174.700 -0.185 0.000 0.938 268 T CA -1.637 60.329 62.100 -0.223 0.000 1.119 268 T CB 0.685 69.540 68.868 -0.021 0.000 0.891 268 T HN 0.477 nan 8.240 nan 0.000 0.526 269 P HA 0.090 nan 4.420 nan 0.000 0.262 269 P C 0.802 178.120 177.300 0.031 0.000 1.199 269 P CA -0.052 63.022 63.100 -0.045 0.000 0.763 269 P CB 0.636 32.191 31.700 -0.240 0.000 0.790 270 E N 3.901 124.182 120.200 0.134 0.000 2.001 270 E HA -0.075 4.275 4.350 0.000 0.000 0.193 270 E C 0.023 176.670 176.600 0.079 0.000 0.994 270 E CA 0.945 57.404 56.400 0.097 0.000 0.815 270 E CB 0.080 29.850 29.700 0.117 0.000 0.770 270 E HN 0.399 nan 8.360 nan 0.000 0.453 271 I N 2.035 122.665 120.570 0.101 0.000 2.420 271 I HA 0.277 4.447 4.170 0.000 0.000 0.282 271 I C -0.748 175.467 176.117 0.164 0.000 1.019 271 I CA -0.802 60.557 61.300 0.098 0.000 1.130 271 I CB 1.433 39.475 38.000 0.069 0.000 1.262 271 I HN 0.061 nan 8.210 nan 0.000 0.454 272 I N 4.455 125.124 120.570 0.165 0.000 2.834 272 I HA 0.349 4.519 4.170 0.000 0.000 0.305 272 I C 0.733 177.004 176.117 0.256 0.000 1.008 272 I CA 0.148 61.602 61.300 0.256 0.000 1.273 272 I CB 1.440 39.517 38.000 0.127 0.000 1.432 272 I HN 0.646 nan 8.210 nan 0.000 0.557 273 S N 1.092 117.015 115.700 0.372 0.000 2.568 273 S HA 0.574 5.044 4.470 0.000 0.000 0.302 273 S C -0.913 173.883 174.600 0.327 0.000 1.082 273 S CA -0.638 57.720 58.200 0.265 0.000 1.009 273 S CB 1.567 64.867 63.200 0.167 0.000 1.069 273 S HN 0.686 nan 8.310 nan 0.000 0.500 274 D N 1.082 121.599 120.400 0.196 0.000 2.737 274 D HA -0.084 4.556 4.640 0.000 0.000 0.243 274 D C -0.831 175.644 176.300 0.291 0.000 1.109 274 D CA 1.389 55.494 54.000 0.175 0.000 0.702 274 D CB -1.973 38.862 40.800 0.057 0.000 1.068 274 D HN 0.826 nan 8.370 nan 0.000 0.432 275 D N -1.636 118.898 120.400 0.224 0.000 2.699 275 D HA -0.128 4.512 4.640 0.000 0.000 0.239 275 D C 0.784 177.217 176.300 0.222 0.000 1.136 275 D CA 1.694 55.809 54.000 0.192 0.000 0.668 275 D CB -1.299 39.608 40.800 0.178 0.000 1.060 275 D HN 0.620 nan 8.370 nan 0.000 0.429 276 G N 0.365 109.276 108.800 0.185 0.000 2.343 276 G HA2 0.525 4.486 3.960 0.000 0.000 0.319 276 G HA3 0.525 4.486 3.960 0.000 0.000 0.319 276 G C -0.463 174.315 174.900 -0.203 0.000 1.126 276 G CA -0.469 44.531 45.100 -0.167 0.000 0.889 276 G HN -0.046 nan 8.290 nan 0.000 0.457 277 D N 0.067 120.282 120.400 -0.309 0.000 2.457 277 D HA 0.199 4.839 4.640 0.000 0.000 0.240 277 D C -1.217 174.954 176.300 -0.216 0.000 1.041 277 D CA -0.376 53.512 54.000 -0.187 0.000 0.861 277 D CB 2.492 43.215 40.800 -0.127 0.000 1.394 277 D HN 0.337 nan 8.370 nan 0.000 0.473 278 Y N 1.629 121.773 120.300 -0.260 0.000 2.700 278 Y HA 0.231 4.781 4.550 0.000 0.000 0.333 278 Y C -0.092 175.697 175.900 -0.185 0.000 1.036 278 Y CA -0.858 57.082 58.100 -0.266 0.000 1.287 278 Y CB 0.405 38.730 38.460 -0.224 0.000 1.132 278 Y HN 0.212 nan 8.280 nan 0.000 0.510 279 E N 5.533 125.460 120.200 -0.455 0.000 1.924 279 E HA 0.131 4.481 4.350 0.000 0.000 0.261 279 E C -0.254 175.977 176.600 -0.616 0.000 1.088 279 E CA -0.376 55.754 56.400 -0.449 0.000 0.909 279 E CB 0.058 29.601 29.700 -0.262 0.000 1.112 279 E HN 0.488 nan 8.360 nan 0.000 0.425 280 K N 4.673 124.525 120.400 -0.913 0.000 2.510 280 K HA -0.091 4.229 4.320 0.000 0.000 0.272 280 K C -1.671 174.726 176.600 -0.338 0.000 1.025 280 K CA -0.305 55.532 56.287 -0.750 0.000 1.134 280 K CB 0.531 32.757 32.500 -0.456 0.000 0.827 280 K HN 0.387 nan 8.250 nan 0.000 0.485 281 P HA 0.135 nan 4.420 nan 0.000 0.266 281 P C -1.252 176.021 177.300 -0.046 0.000 1.381 281 P CA -0.106 62.929 63.100 -0.109 0.000 0.940 281 P CB 0.392 32.087 31.700 -0.008 0.000 1.435 282 N N 0.267 118.866 118.700 -0.167 0.000 2.408 282 N HA 0.207 4.947 4.740 0.000 0.000 0.280 282 N C -0.676 174.721 175.510 -0.189 0.000 1.002 282 N CA -0.623 52.358 53.050 -0.115 0.000 0.907 282 N CB 1.952 40.378 38.487 -0.101 0.000 1.161 282 N HN -0.250 nan 8.380 nan 0.000 0.488 283 V N 2.903 122.683 119.914 -0.225 0.000 2.408 283 V HA 0.166 4.287 4.120 0.000 0.000 0.267 283 V C 0.526 176.208 176.094 -0.687 0.000 1.047 283 V CA -0.267 61.724 62.300 -0.515 0.000 0.937 283 V CB 0.015 31.316 31.823 -0.870 0.000 0.999 283 V HN 0.463 nan 8.190 nan 0.000 0.472 284 K N 4.792 124.826 120.400 -0.610 0.000 2.156 284 K HA 0.596 4.916 4.320 0.000 0.000 0.250 284 K C -1.127 175.188 176.600 -0.475 0.000 0.955 284 K CA -0.621 55.434 56.287 -0.387 0.000 0.855 284 K CB 2.136 34.525 32.500 -0.185 0.000 1.101 284 K HN 0.519 nan 8.250 nan 0.000 0.434 285 W N 0.763 122.071 121.300 0.015 0.000 3.022 285 W HA 0.155 4.815 4.660 0.000 0.000 0.335 285 W C -0.639 175.915 176.519 0.058 0.000 1.133 285 W CA -0.698 56.670 57.345 0.039 0.000 1.219 285 W CB 1.682 31.160 29.460 0.030 0.000 1.409 285 W HN 0.697 nan 8.180 nan 0.000 0.507 286 H N 2.818 122.026 119.070 0.230 0.000 2.724 286 H HA 0.429 4.985 4.556 0.000 0.000 0.278 286 H C -1.027 174.380 175.328 0.131 0.000 1.159 286 H CA -0.236 55.891 56.048 0.133 0.000 1.254 286 H CB 0.196 30.009 29.762 0.085 0.000 1.412 286 H HN 0.031 nan 8.280 nan 0.000 0.488 287 L N 8.546 129.720 121.223 -0.081 0.000 2.371 287 L HA 0.298 4.638 4.340 0.000 0.000 0.262 287 L C -1.738 175.104 176.870 -0.047 0.000 1.054 287 L CA -2.242 52.598 54.840 -0.000 0.000 0.924 287 L CB 1.159 43.251 42.059 0.053 0.000 1.295 287 L HN 0.612 nan 8.230 nan 0.000 0.441 288 P HA -0.104 nan 4.420 nan 0.000 0.211 288 P C 0.377 177.737 177.300 0.099 0.000 1.179 288 P CA 1.293 64.396 63.100 0.004 0.000 0.910 288 P CB 0.400 32.148 31.700 0.081 0.000 0.785 289 E N -1.231 119.044 120.200 0.125 0.000 2.561 289 E HA 0.254 4.604 4.350 0.000 0.000 0.254 289 E C -0.338 176.379 176.600 0.194 0.000 1.213 289 E CA -0.865 55.623 56.400 0.147 0.000 0.995 289 E CB -0.088 29.664 29.700 0.087 0.000 1.233 289 E HN -0.030 nan 8.360 nan 0.000 0.556 290 F N 0.554 120.442 119.950 -0.103 0.000 2.411 290 F HA 0.282 4.809 4.527 0.000 0.000 0.350 290 F C 0.151 175.764 175.800 -0.311 0.000 1.114 290 F CA 0.021 57.732 58.000 -0.482 0.000 1.135 290 F CB 1.162 39.881 39.000 -0.468 0.000 1.120 290 F HN 0.075 nan 8.300 nan 0.000 0.495 291 T N 4.648 118.487 114.554 -1.193 0.000 2.924 291 T HA 0.271 4.621 4.350 0.000 0.000 0.291 291 T C 0.822 174.761 174.700 -1.270 0.000 1.045 291 T CA -0.728 60.825 62.100 -0.912 0.000 1.015 291 T CB 1.156 69.759 68.868 -0.442 0.000 1.103 291 T HN 0.692 nan 8.240 nan 0.000 0.496 292 N N 1.352 119.631 118.700 -0.701 0.000 2.300 292 N HA 0.057 4.797 4.740 0.000 0.000 0.179 292 N C 0.284 175.611 175.510 -0.304 0.000 1.016 292 N CA 0.768 53.550 53.050 -0.445 0.000 0.876 292 N CB 0.208 38.575 38.487 -0.199 0.000 0.979 292 N HN 0.834 nan 8.380 nan 0.000 0.432 293 E N -1.244 118.776 120.200 -0.300 0.000 2.409 293 E HA 0.369 4.719 4.350 0.000 0.000 0.280 293 E C -1.244 175.181 176.600 -0.291 0.000 1.079 293 E CA -0.920 55.335 56.400 -0.241 0.000 0.840 293 E CB 1.587 31.193 29.700 -0.157 0.000 1.309 293 E HN -0.159 nan 8.360 nan 0.000 0.447 294 V N -1.118 118.584 119.914 -0.354 0.000 3.046 294 V HA 0.961 5.081 4.120 0.000 0.000 0.316 294 V C -0.413 175.564 176.094 -0.195 0.000 1.104 294 V CA -0.039 61.994 62.300 -0.444 0.000 1.006 294 V CB 1.365 32.494 31.823 -1.156 0.000 1.058 294 V HN 1.055 nan 8.190 nan 0.000 0.440 295 S N 1.225 116.928 115.700 0.006 0.000 2.607 295 S HA 0.913 5.383 4.470 0.000 0.000 0.273 295 S C -1.131 173.715 174.600 0.409 0.000 1.148 295 S CA -0.585 57.700 58.200 0.141 0.000 0.833 295 S CB 1.960 65.162 63.200 0.003 0.000 1.130 295 S HN 2.189 nan 8.310 nan 0.000 0.470 296 F N -0.385 119.659 119.950 0.157 0.000 3.051 296 F HA 0.667 5.194 4.527 0.000 0.000 0.363 296 F C -1.380 174.449 175.800 0.047 0.000 1.257 296 F CA -1.345 56.736 58.000 0.136 0.000 1.126 296 F CB -0.298 38.813 39.000 0.186 0.000 1.476 296 F HN 0.428 nan 8.300 nan 0.000 0.576 297 I N 5.024 125.567 120.570 -0.044 0.000 2.710 297 I HA 0.222 4.392 4.170 0.000 0.000 0.286 297 I C 0.192 176.230 176.117 -0.132 0.000 1.181 297 I CA 0.307 61.447 61.300 -0.267 0.000 1.430 297 I CB -0.025 37.841 38.000 -0.222 0.000 1.367 297 I HN 0.657 nan 8.210 nan 0.000 0.577 298 F N 4.822 124.594 119.950 -0.296 0.000 2.661 298 F HA 0.808 5.335 4.527 0.000 0.000 0.347 298 F C -1.042 174.659 175.800 -0.165 0.000 1.086 298 F CA -1.296 56.604 58.000 -0.166 0.000 1.016 298 F CB 1.284 40.187 39.000 -0.161 0.000 1.368 298 F HN 0.331 nan 8.300 nan 0.000 0.505 299 Y N 0.475 120.886 120.300 0.184 0.000 2.521 299 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 299 Y C -1.460 174.561 175.900 0.200 0.000 1.176 299 Y CA -0.702 57.470 58.100 0.121 0.000 1.079 299 Y CB 1.931 40.435 38.460 0.074 0.000 1.341 299 Y HN 0.814 nan 8.280 nan 0.000 0.456 300 Q N 6.265 126.278 119.800 0.356 0.000 4.091 300 Q HA 0.320 4.660 4.340 0.000 0.000 0.152 300 Q C -3.090 173.070 176.000 0.265 0.000 0.856 300 Q CA -1.518 54.482 55.803 0.329 0.000 0.802 300 Q CB 0.768 29.680 28.738 0.289 0.000 1.506 300 Q HN 0.272 nan 8.270 nan 0.000 0.468 301 P HA 0.017 nan 4.420 nan 0.000 0.260 301 P C -0.519 176.872 177.300 0.153 0.000 1.185 301 P CA 0.265 63.494 63.100 0.214 0.000 0.763 301 P CB 0.475 32.330 31.700 0.259 0.000 0.776 302 V N 1.333 121.319 119.914 0.121 0.000 2.919 302 V HA 0.741 4.861 4.120 0.000 0.000 0.316 302 V C -0.029 176.093 176.094 0.046 0.000 1.077 302 V CA -0.536 61.806 62.300 0.071 0.000 0.977 302 V CB 2.123 33.968 31.823 0.037 0.000 1.039 302 V HN 0.314 nan 8.190 nan 0.000 0.441 303 T N 3.866 118.436 114.554 0.026 0.000 2.864 303 T HA 0.628 4.978 4.350 0.000 0.000 0.299 303 T C -0.495 174.203 174.700 -0.003 0.000 1.011 303 T CA -0.014 62.093 62.100 0.013 0.000 0.975 303 T CB 0.468 69.346 68.868 0.018 0.000 0.962 303 T HN 0.592 nan 8.240 nan 0.000 0.448 304 I N 2.986 123.548 120.570 -0.013 0.000 2.354 304 I HA 0.500 4.670 4.170 0.000 0.000 0.292 304 I C 1.388 177.494 176.117 -0.020 0.000 0.989 304 I CA -0.306 60.981 61.300 -0.022 0.000 1.188 304 I CB 1.281 39.261 38.000 -0.034 0.000 1.342 304 I HN 0.840 nan 8.210 nan 0.000 0.457 305 G N 6.353 115.143 108.800 -0.016 0.000 3.581 305 G HA2 -0.379 3.581 3.960 0.000 0.000 0.336 305 G HA3 -0.379 3.581 3.960 0.000 0.000 0.336 305 G C 0.766 175.660 174.900 -0.009 0.000 1.259 305 G CA 0.908 46.001 45.100 -0.013 0.000 1.001 305 G HN 0.663 nan 8.290 nan 0.000 0.662 306 K N 0.789 121.182 120.400 -0.011 0.000 2.517 306 K HA 0.650 4.970 4.320 0.000 0.000 0.210 306 K C 0.439 177.032 176.600 -0.012 0.000 1.166 306 K CA 0.445 56.727 56.287 -0.008 0.000 1.030 306 K CB 1.678 34.175 32.500 -0.006 0.000 0.974 306 K HN 0.724 nan 8.250 nan 0.000 0.585 307 A N 1.866 124.674 122.820 -0.019 0.000 2.306 307 A HA 0.460 4.780 4.320 0.000 0.000 0.314 307 A C -0.750 176.826 177.584 -0.014 0.000 1.164 307 A CA -0.502 51.519 52.037 -0.027 0.000 0.822 307 A CB 0.456 19.427 19.000 -0.048 0.000 1.130 307 A HN 0.115 nan 8.150 nan 0.000 0.496 308 K N 1.712 122.106 120.400 -0.010 0.000 2.527 308 K HA 0.575 4.896 4.320 0.000 0.000 0.240 308 K C -0.448 176.160 176.600 0.014 0.000 0.989 308 K CA -0.094 56.199 56.287 0.010 0.000 0.985 308 K CB 1.736 34.247 32.500 0.017 0.000 1.221 308 K HN 0.764 nan 8.250 nan 0.000 0.458 309 A N 2.818 125.655 122.820 0.028 0.000 2.389 309 A HA 0.723 5.043 4.320 0.000 0.000 0.293 309 A C -0.856 176.791 177.584 0.104 0.000 1.186 309 A CA -0.994 51.072 52.037 0.048 0.000 0.828 309 A CB 1.077 20.097 19.000 0.033 0.000 1.369 309 A HN 0.670 nan 8.150 nan 0.000 0.446 310 R N -0.004 120.587 120.500 0.152 0.000 2.422 310 R HA 0.304 4.644 4.340 0.000 0.000 0.307 310 R C -1.531 174.863 176.300 0.157 0.000 1.004 310 R CA -0.285 55.902 56.100 0.144 0.000 0.882 310 R CB 1.403 31.769 30.300 0.110 0.000 1.164 310 R HN 0.559 nan 8.270 nan 0.000 0.489 311 F N 5.428 125.373 119.950 -0.009 0.000 2.533 311 F HA 0.076 4.603 4.527 0.000 0.000 0.378 311 F C 0.028 175.801 175.800 -0.044 0.000 1.070 311 F CA 0.233 58.246 58.000 0.021 0.000 1.172 311 F CB -0.026 39.014 39.000 0.067 0.000 1.085 311 F HN 0.448 nan 8.300 nan 0.000 0.552 312 H N 4.525 123.091 119.070 -0.841 0.000 2.895 312 H HA 0.760 5.317 4.556 0.000 0.000 0.373 312 H C -0.709 173.709 175.328 -1.516 0.000 1.174 312 H CA -0.154 55.142 56.048 -1.252 0.000 1.144 312 H CB 1.738 30.448 29.762 -1.755 0.000 1.793 312 H HN 0.806 nan 8.280 nan 0.000 0.551 313 G N 1.977 109.084 108.800 -2.821 0.000 2.342 313 G HA2 0.329 4.289 3.960 0.000 0.000 0.297 313 G HA3 0.329 4.289 3.960 0.000 0.000 0.297 313 G C -1.773 172.067 174.900 -1.767 0.000 1.313 313 G CA -1.009 42.870 45.100 -2.034 0.000 0.830 313 G HN 0.682 nan 8.290 nan 0.000 0.506 314 R N 0.432 120.440 120.500 -0.820 0.000 2.521 314 R HA 0.550 4.890 4.340 0.000 0.000 0.295 314 R C -0.868 175.239 176.300 -0.323 0.000 1.183 314 R CA -0.433 55.358 56.100 -0.515 0.000 0.957 314 R CB 1.380 31.470 30.300 -0.350 0.000 1.171 314 R HN 0.449 nan 8.270 nan 0.000 0.494 315 V N 3.412 123.065 119.914 -0.436 0.000 2.637 315 V HA 0.292 4.412 4.120 0.000 0.000 0.296 315 V C 0.261 176.173 176.094 -0.302 0.000 1.046 315 V CA 0.151 62.199 62.300 -0.420 0.000 1.066 315 V CB 1.436 32.789 31.823 -0.783 0.000 0.968 315 V HN 0.757 nan 8.190 nan 0.000 0.483 316 T N 4.093 118.578 114.554 -0.116 0.000 2.900 316 T HA 0.543 4.893 4.350 0.000 0.000 0.295 316 T C -0.877 173.822 174.700 -0.002 0.000 1.044 316 T CA -0.548 61.520 62.100 -0.052 0.000 0.995 316 T CB 1.829 70.656 68.868 -0.068 0.000 1.072 316 T HN 0.651 nan 8.240 nan 0.000 0.473 317 Q N 2.595 122.386 119.800 -0.015 0.000 2.309 317 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 317 Q C -2.910 173.054 176.000 -0.060 0.000 1.023 317 Q CA -2.150 53.648 55.803 -0.009 0.000 0.758 317 Q CB 1.560 30.313 28.738 0.025 0.000 1.247 317 Q HN 0.205 nan 8.270 nan 0.000 0.455 318 P HA 0.203 nan 4.420 nan 0.000 0.269 318 P C -0.903 176.390 177.300 -0.011 0.000 1.215 318 P CA 0.000 63.083 63.100 -0.029 0.000 0.780 318 P CB 0.647 32.346 31.700 -0.003 0.000 0.898 319 L N 1.999 123.221 121.223 -0.001 0.000 2.409 319 L HA 0.632 4.973 4.340 0.000 0.000 0.262 319 L C 0.174 177.201 176.870 0.261 0.000 0.992 319 L CA -0.708 54.178 54.840 0.077 0.000 0.817 319 L CB 2.305 44.329 42.059 -0.059 0.000 1.350 319 L HN 0.499 nan 8.230 nan 0.000 0.411 320 K N 0.000 120.631 120.400 0.385 0.000 2.780 320 K HA 0.000 4.320 4.320 0.000 0.000 0.191 320 K CA 0.000 56.477 56.287 0.317 0.000 0.838 320 K CB 0.000 32.578 32.500 0.129 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543