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 3bez_1_B DATA FIRST_RESID 56 DATA SEQUENCE RGALLLDISG VIVDKPXXXX XXXXXXXXXX XXXXXXXQEN SLFDIVNTIR DATA SEQUENCE QAKDDRNITG IVXDLKNFAG GDQPSXQYIG KALKEFRDSG KPVYAVGENY DATA SEQUENCE SQGQYYLASF ANKIWLSPQG VVDLHGFATN GLYYKSLLDK LKVSTHVFRV DATA SEQUENCE GTYKSAVEPF IRDDXSPAAR EADSRWIGEL WQNYLNTVAA NRQIPAEQVF DATA SEQUENCE PGAQGLLEGL TKTGGDTAKY ALENKLVDAL ASSAEIEKAL TKEFGWSKTD DATA SEQUENCE KNYRAISYYD YALKTPADTG DSIGVVFANG AIXDGEETQG NVGGDTTAAQ DATA SEQUENCE IRDARLDPKV KAIVLRVNSP GGSVTASEVI RAELAAARAA GKPVVVSXGG DATA SEQUENCE XAASGGYWIS TPANYIVANP STLTGSIGIF GVITTVENSL DSIGVHTDGV DATA SEQUENCE STSPLADVSI TRALPPEAQL XXQLSIENGY KRFITLVADA RHSTPEQIDK DATA SEQUENCE IAQGHVWTGQ DAKANGLVDS LGDFDDAVAK AAELAKVKQW HLEY 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.374 176.300 0.124 0.000 0.893 56 R CA 0.000 56.170 56.100 0.117 0.000 0.921 56 R CB 0.000 30.353 30.300 0.088 0.000 0.687 57 G N -1.012 107.885 108.800 0.163 0.000 2.377 57 G HA2 0.694 4.655 3.960 0.002 0.000 0.297 57 G HA3 0.694 4.655 3.960 0.002 0.000 0.297 57 G C -1.036 173.951 174.900 0.145 0.000 1.547 57 G CA 0.288 45.467 45.100 0.131 0.000 0.833 57 G HN 1.367 nan 8.290 nan 0.000 0.583 58 A N -0.035 122.778 122.820 -0.011 0.000 2.295 58 A HA 0.799 5.120 4.320 0.002 0.000 0.318 58 A C -0.319 177.187 177.584 -0.130 0.000 1.134 58 A CA -0.562 51.365 52.037 -0.183 0.000 0.827 58 A CB 1.453 20.015 19.000 -0.731 0.000 1.136 58 A HN 1.745 nan 8.150 nan 0.000 0.493 59 L N 2.093 123.229 121.223 -0.145 0.000 2.290 59 L HA 0.565 4.906 4.340 0.002 0.000 0.284 59 L C -0.690 176.079 176.870 -0.167 0.000 1.078 59 L CA -0.348 54.363 54.840 -0.216 0.000 0.815 59 L CB 1.048 42.891 42.059 -0.361 0.000 1.162 59 L HN 0.617 nan 8.230 nan 0.000 0.435 60 L N 6.518 127.676 121.223 -0.108 0.000 2.280 60 L HA 0.442 4.783 4.340 0.002 0.000 0.287 60 L C -0.953 175.896 176.870 -0.036 0.000 1.023 60 L CA -0.042 54.768 54.840 -0.050 0.000 0.819 60 L CB 0.998 43.046 42.059 -0.018 0.000 1.212 60 L HN 0.601 nan 8.230 nan 0.000 0.420 61 L N 5.572 126.754 121.223 -0.068 0.000 2.512 61 L HA 0.256 4.597 4.340 0.002 0.000 0.247 61 L C -0.103 176.740 176.870 -0.046 0.000 1.204 61 L CA -0.420 54.350 54.840 -0.116 0.000 1.153 61 L CB -0.207 41.715 42.059 -0.227 0.000 1.415 61 L HN 0.681 nan 8.230 nan 0.000 0.406 62 D N 1.039 121.475 120.400 0.060 0.000 3.085 62 D HA 0.036 4.677 4.640 0.002 0.000 0.243 62 D C 0.520 176.980 176.300 0.265 0.000 1.232 62 D CA -0.484 53.605 54.000 0.148 0.000 0.913 62 D CB 0.056 40.959 40.800 0.171 0.000 1.108 62 D HN 0.035 nan 8.370 nan 0.000 0.468 63 I N 0.739 121.385 120.570 0.128 0.000 2.742 63 I HA -0.029 4.143 4.170 0.002 0.000 0.287 63 I C 0.706 177.047 176.117 0.374 0.000 1.186 63 I CA 0.191 61.604 61.300 0.189 0.000 1.417 63 I CB -0.035 37.930 38.000 -0.059 0.000 1.377 63 I HN 0.103 nan 8.210 nan 0.000 0.556 64 S N 4.006 120.001 115.700 0.492 0.000 2.449 64 S HA 0.752 5.224 4.470 0.002 0.000 0.310 64 S C 0.427 175.175 174.600 0.245 0.000 1.096 64 S CA 0.423 58.800 58.200 0.295 0.000 1.095 64 S CB 1.227 64.506 63.200 0.132 0.000 1.007 64 S HN 1.125 nan 8.310 nan 0.000 0.474 65 G N 2.757 111.660 108.800 0.171 0.000 2.709 65 G HA2 -0.109 3.852 3.960 0.002 0.000 0.228 65 G HA3 -0.109 3.852 3.960 0.002 0.000 0.228 65 G C -0.470 174.451 174.900 0.034 0.000 1.215 65 G CA -0.066 45.087 45.100 0.088 0.000 1.003 65 G HN 1.842 nan 8.290 nan 0.000 0.584 66 V N -1.770 118.174 119.914 0.050 0.000 3.078 66 V HA 0.841 4.962 4.120 0.002 0.000 0.311 66 V C -0.141 175.998 176.094 0.074 0.000 1.138 66 V CA -1.434 60.861 62.300 -0.009 0.000 1.007 66 V CB 1.926 33.721 31.823 -0.048 0.000 1.045 66 V HN 1.139 nan 8.190 nan 0.000 0.432 67 I N 3.983 124.599 120.570 0.076 0.000 2.365 67 I HA 0.721 4.892 4.170 0.002 0.000 0.291 67 I C 0.361 176.479 176.117 0.002 0.000 1.004 67 I CA -0.315 61.020 61.300 0.057 0.000 1.311 67 I CB 0.910 38.965 38.000 0.091 0.000 1.401 67 I HN 0.877 nan 8.210 nan 0.000 0.491 68 V N 2.525 122.426 119.914 -0.022 0.000 3.167 68 V HA 0.626 4.747 4.120 0.002 0.000 0.310 68 V C 0.249 176.302 176.094 -0.067 0.000 1.207 68 V CA -0.638 61.642 62.300 -0.033 0.000 1.059 68 V CB 2.131 33.941 31.823 -0.021 0.000 1.079 68 V HN 0.526 nan 8.190 nan 0.000 0.446 69 D N 0.968 121.346 120.400 -0.037 0.000 2.120 69 D HA 0.218 4.859 4.640 0.002 0.000 0.202 69 D C 0.931 177.144 176.300 -0.145 0.000 0.972 69 D CA 2.324 56.331 54.000 0.012 0.000 0.837 69 D CB 0.003 40.918 40.800 0.192 0.000 0.989 69 D HN 0.984 nan 8.370 nan 0.000 0.469 70 K N 0.987 121.252 120.400 -0.225 0.000 2.541 70 K HA 0.539 4.860 4.320 0.002 0.000 0.250 70 K C -2.741 173.775 176.600 -0.140 0.000 0.950 70 K CA -1.564 54.523 56.287 -0.333 0.000 0.805 70 K CB 0.984 33.159 32.500 -0.543 0.000 1.166 70 K HN -0.177 nan 8.250 nan 0.000 0.430 94 E N 1.677 121.920 120.200 0.072 0.000 2.146 94 E HA 0.382 4.733 4.350 0.002 0.000 0.282 94 E C -1.006 175.662 176.600 0.114 0.000 0.989 94 E CA -0.479 55.963 56.400 0.070 0.000 0.799 94 E CB 1.015 30.739 29.700 0.041 0.000 1.088 94 E HN 0.226 nan 8.360 nan 0.000 0.397 95 N N 1.582 120.347 118.700 0.109 0.000 2.321 95 N HA 0.098 4.839 4.740 0.002 0.000 0.299 95 N C -0.672 174.868 175.510 0.051 0.000 1.048 95 N CA -0.426 52.697 53.050 0.122 0.000 0.836 95 N CB 2.068 40.631 38.487 0.126 0.000 1.269 95 N HN 0.280 nan 8.380 nan 0.000 0.486 96 S N 1.391 117.134 115.700 0.072 0.000 2.531 96 S HA 0.037 4.508 4.470 0.002 0.000 0.279 96 S C 1.342 175.910 174.600 -0.054 0.000 1.305 96 S CA -0.614 57.604 58.200 0.030 0.000 1.058 96 S CB 0.345 63.608 63.200 0.105 0.000 0.899 96 S HN 0.499 nan 8.310 nan 0.000 0.493 97 L N 6.084 127.174 121.223 -0.222 0.000 2.017 97 L HA 0.104 4.445 4.340 0.002 0.000 0.208 97 L C 1.531 178.199 176.870 -0.338 0.000 1.073 97 L CA 2.023 56.633 54.840 -0.384 0.000 0.745 97 L CB -1.064 40.589 42.059 -0.678 0.000 0.894 97 L HN 0.807 nan 8.230 nan 0.000 0.432 98 F N -0.035 119.950 119.950 0.058 0.000 2.259 98 F HA -0.085 4.443 4.527 0.002 0.000 0.298 98 F C 2.201 178.052 175.800 0.085 0.000 1.088 98 F CA 0.987 59.038 58.000 0.087 0.000 1.358 98 F CB -0.904 38.138 39.000 0.070 0.000 1.040 98 F HN 0.152 nan 8.300 nan 0.000 0.505 99 D N 0.559 121.092 120.400 0.222 0.000 2.117 99 D HA -0.111 4.530 4.640 0.002 0.000 0.198 99 D C 2.436 178.869 176.300 0.223 0.000 0.982 99 D CA 1.156 55.293 54.000 0.229 0.000 0.828 99 D CB -0.447 40.508 40.800 0.259 0.000 0.967 99 D HN 0.228 nan 8.370 nan 0.000 0.464 100 I N 0.397 120.997 120.570 0.050 0.000 2.127 100 I HA -0.240 3.931 4.170 0.002 0.000 0.241 100 I C 2.468 178.512 176.117 -0.121 0.000 1.075 100 I CA 0.740 61.939 61.300 -0.168 0.000 1.334 100 I CB -0.342 37.425 38.000 -0.389 0.000 1.040 100 I HN -0.113 nan 8.210 nan 0.000 0.405 101 V N 1.271 121.100 119.914 -0.141 0.000 2.295 101 V HA -0.269 3.852 4.120 0.002 0.000 0.246 101 V C 2.139 178.195 176.094 -0.062 0.000 1.049 101 V CA 2.035 64.209 62.300 -0.212 0.000 1.024 101 V CB -0.808 30.765 31.823 -0.418 0.000 0.648 101 V HN 0.441 nan 8.190 nan 0.000 0.447 102 N N -0.246 118.492 118.700 0.063 0.000 2.309 102 N HA -0.116 4.625 4.740 0.002 0.000 0.182 102 N C 1.853 177.428 175.510 0.108 0.000 1.018 102 N CA 1.681 54.796 53.050 0.109 0.000 0.876 102 N CB -0.485 38.102 38.487 0.167 0.000 0.972 102 N HN 0.454 nan 8.380 nan 0.000 0.434 103 T N 1.447 116.073 114.554 0.121 0.000 2.732 103 T HA 0.083 4.434 4.350 0.002 0.000 0.261 103 T C 2.079 176.812 174.700 0.056 0.000 1.040 103 T CA 0.467 62.669 62.100 0.170 0.000 1.145 103 T CB -0.146 68.890 68.868 0.279 0.000 0.866 103 T HN 0.129 nan 8.240 nan 0.000 0.427 104 I N 0.897 121.429 120.570 -0.064 0.000 2.113 104 I HA -0.294 3.877 4.170 0.002 0.000 0.242 104 I C 2.790 178.902 176.117 -0.009 0.000 1.064 104 I CA 1.617 62.812 61.300 -0.175 0.000 1.320 104 I CB -0.356 37.492 38.000 -0.254 0.000 1.028 104 I HN 0.142 nan 8.210 nan 0.000 0.406 105 R N -0.000 120.518 120.500 0.031 0.000 2.127 105 R HA -0.234 4.107 4.340 0.002 0.000 0.238 105 R C 2.311 178.691 176.300 0.132 0.000 1.134 105 R CA 1.501 57.655 56.100 0.090 0.000 0.975 105 R CB -0.299 30.038 30.300 0.063 0.000 0.865 105 R HN 0.502 nan 8.270 nan 0.000 0.447 106 Q N 0.143 120.031 119.800 0.147 0.000 2.049 106 Q HA -0.106 4.236 4.340 0.002 0.000 0.198 106 Q C 2.078 178.218 176.000 0.233 0.000 0.971 106 Q CA 1.397 57.313 55.803 0.190 0.000 0.833 106 Q CB -0.083 28.798 28.738 0.239 0.000 0.896 106 Q HN 0.354 nan 8.270 nan 0.000 0.434 107 A N 1.486 124.433 122.820 0.211 0.000 1.948 107 A HA -0.284 4.037 4.320 0.002 0.000 0.220 107 A C 2.029 179.845 177.584 0.386 0.000 1.177 107 A CA 1.911 54.064 52.037 0.193 0.000 0.636 107 A CB -0.670 18.287 19.000 -0.071 0.000 0.815 107 A HN 0.434 nan 8.150 nan 0.000 0.449 108 K N -0.418 120.246 120.400 0.439 0.000 2.001 108 K HA -0.198 4.123 4.320 0.002 0.000 0.214 108 K C 0.293 176.922 176.600 0.050 0.000 1.050 108 K CA 1.826 58.238 56.287 0.209 0.000 0.934 108 K CB -0.222 32.402 32.500 0.206 0.000 0.718 108 K HN 0.390 nan 8.250 nan 0.000 0.443 109 D N 1.033 121.486 120.400 0.089 0.000 2.413 109 D HA 0.001 4.642 4.640 0.002 0.000 0.237 109 D C -0.604 175.745 176.300 0.083 0.000 1.171 109 D CA 0.356 54.391 54.000 0.058 0.000 0.839 109 D CB 0.068 40.899 40.800 0.052 0.000 0.950 109 D HN 0.165 nan 8.370 nan 0.000 0.499 110 D N 1.084 121.557 120.400 0.122 0.000 2.349 110 D HA 0.033 4.674 4.640 0.002 0.000 0.232 110 D C 1.444 177.814 176.300 0.117 0.000 1.071 110 D CA -0.511 53.575 54.000 0.144 0.000 0.832 110 D CB 1.205 42.151 40.800 0.243 0.000 1.086 110 D HN -0.122 nan 8.370 nan 0.000 0.504 111 R N 3.907 124.460 120.500 0.089 0.000 2.148 111 R HA -0.078 4.263 4.340 0.002 0.000 0.227 111 R C 0.210 176.566 176.300 0.092 0.000 1.103 111 R CA 0.815 56.958 56.100 0.072 0.000 0.983 111 R CB -0.173 30.159 30.300 0.052 0.000 0.874 111 R HN 0.303 nan 8.270 nan 0.000 0.451 112 N N 0.576 119.344 118.700 0.115 0.000 2.459 112 N HA -0.017 4.724 4.740 0.002 0.000 0.181 112 N C -0.084 175.517 175.510 0.152 0.000 1.046 112 N CA 0.573 53.700 53.050 0.128 0.000 0.904 112 N CB 0.075 38.642 38.487 0.133 0.000 0.964 112 N HN 0.173 nan 8.380 nan 0.000 0.444 113 I N 0.204 120.873 120.570 0.165 0.000 2.354 113 I HA 0.048 4.219 4.170 0.002 0.000 0.292 113 I C 1.273 177.517 176.117 0.211 0.000 0.989 113 I CA -0.125 61.281 61.300 0.176 0.000 1.188 113 I CB 1.814 39.895 38.000 0.135 0.000 1.342 113 I HN -0.071 nan 8.210 nan 0.000 0.457 114 T N 1.491 116.212 114.554 0.279 0.000 3.054 114 T HA 0.634 4.985 4.350 0.002 0.000 0.255 114 T C 0.479 175.426 174.700 0.412 0.000 1.035 114 T CA 0.172 62.444 62.100 0.287 0.000 0.941 114 T CB -0.079 68.958 68.868 0.282 0.000 1.026 114 T HN 0.800 nan 8.240 nan 0.000 0.533 115 G N 0.304 109.445 108.800 0.569 0.000 2.316 115 G HA2 0.473 4.434 3.960 0.002 0.000 0.296 115 G HA3 0.473 4.434 3.960 0.002 0.000 0.296 115 G C -2.206 172.970 174.900 0.460 0.000 1.399 115 G CA -1.010 44.517 45.100 0.711 0.000 0.833 115 G HN 0.323 nan 8.290 nan 0.000 0.565 116 I N 0.194 120.975 120.570 0.352 0.000 2.545 116 I HA 0.598 4.769 4.170 0.002 0.000 0.292 116 I C 0.069 176.246 176.117 0.100 0.000 1.040 116 I CA -1.023 60.284 61.300 0.012 0.000 1.068 116 I CB 2.255 40.077 38.000 -0.297 0.000 1.251 116 I HN 0.403 nan 8.210 nan 0.000 0.424 120 L N 4.137 125.453 121.223 0.155 0.000 3.064 120 L HA 0.281 4.622 4.340 0.002 0.000 0.233 120 L C 1.846 178.864 176.870 0.246 0.000 1.333 120 L CA -0.234 54.727 54.840 0.202 0.000 1.140 120 L CB 0.043 42.225 42.059 0.205 0.000 1.519 120 L HN 0.283 nan 8.230 nan 0.000 0.493 121 K N -1.907 118.598 120.400 0.176 0.000 2.379 121 K HA 0.083 4.405 4.320 0.002 0.000 0.194 121 K C 0.453 177.138 176.600 0.141 0.000 1.031 121 K CA 0.430 56.796 56.287 0.133 0.000 1.037 121 K CB 0.168 32.715 32.500 0.078 0.000 0.824 121 K HN 0.281 nan 8.250 nan 0.000 0.516 122 N N 0.422 119.229 118.700 0.179 0.000 2.365 122 N HA 0.138 4.879 4.740 0.002 0.000 0.257 122 N C -1.724 173.915 175.510 0.215 0.000 1.287 122 N CA -0.538 52.603 53.050 0.152 0.000 0.882 122 N CB 0.518 39.076 38.487 0.119 0.000 1.250 122 N HN 0.090 nan 8.380 nan 0.000 0.507 123 F N 1.262 121.268 119.950 0.094 0.000 2.332 123 F HA 0.580 5.108 4.527 0.002 0.000 0.368 123 F C 0.873 176.732 175.800 0.098 0.000 1.110 123 F CA -0.889 57.169 58.000 0.096 0.000 1.087 123 F CB 0.754 39.815 39.000 0.103 0.000 1.235 123 F HN 0.006 nan 8.300 nan 0.000 0.470 124 A N 4.182 126.717 122.820 -0.475 0.000 2.123 124 A HA 0.593 4.914 4.320 0.002 0.000 0.214 124 A C 1.161 178.411 177.584 -0.556 0.000 1.152 124 A CA 0.806 52.617 52.037 -0.377 0.000 0.728 124 A CB -0.920 17.972 19.000 -0.180 0.000 0.814 124 A HN 1.509 nan 8.150 nan 0.000 0.464 125 G N -3.391 104.744 108.800 -1.109 0.000 2.334 125 G HA2 0.527 4.488 3.960 0.002 0.000 0.315 125 G HA3 0.527 4.488 3.960 0.002 0.000 0.315 125 G C -0.267 174.450 174.900 -0.304 0.000 1.284 125 G CA -0.319 44.345 45.100 -0.726 0.000 0.985 125 G HN 1.564 nan 8.290 nan 0.000 0.504 126 G N -0.975 107.800 108.800 -0.042 0.000 2.608 126 G HA2 0.738 4.699 3.960 0.002 0.000 0.291 126 G HA3 0.738 4.699 3.960 0.002 0.000 0.291 126 G C -0.947 173.957 174.900 0.006 0.000 1.425 126 G CA 0.639 45.754 45.100 0.025 0.000 0.787 126 G HN 1.486 nan 8.290 nan 0.000 0.484 127 D N -0.983 119.414 120.400 -0.005 0.000 2.360 127 D HA 0.164 4.805 4.640 0.002 0.000 0.242 127 D C 1.254 177.539 176.300 -0.026 0.000 1.184 127 D CA -0.324 53.660 54.000 -0.026 0.000 0.930 127 D CB 1.193 41.980 40.800 -0.022 0.000 1.161 127 D HN 0.496 nan 8.370 nan 0.000 0.447 128 Q N 0.171 119.944 119.800 -0.045 0.000 2.046 128 Q HA -0.054 4.287 4.340 0.002 0.000 0.200 128 Q C -0.859 175.154 176.000 0.021 0.000 0.975 128 Q CA 1.130 56.885 55.803 -0.079 0.000 0.836 128 Q CB -0.882 27.848 28.738 -0.012 0.000 0.896 128 Q HN 0.422 nan 8.270 nan 0.000 0.428 129 P HA -0.116 nan 4.420 nan 0.000 0.216 129 P C 0.122 177.481 177.300 0.099 0.000 1.153 129 P CA 1.193 64.346 63.100 0.088 0.000 0.858 129 P CB 0.024 31.761 31.700 0.063 0.000 0.789 133 Y N 1.729 122.017 120.300 -0.021 0.000 2.181 133 Y HA -0.077 4.474 4.550 0.002 0.000 0.288 133 Y C 1.675 177.491 175.900 -0.140 0.000 1.146 133 Y CA 2.183 60.254 58.100 -0.049 0.000 1.164 133 Y CB -0.167 38.285 38.460 -0.012 0.000 0.982 133 Y HN 0.278 nan 8.280 nan 0.000 0.515 134 I N -0.374 120.067 120.570 -0.216 0.000 2.286 134 I HA -0.257 3.914 4.170 0.002 0.000 0.248 134 I C 2.717 178.517 176.117 -0.529 0.000 1.115 134 I CA 1.352 62.432 61.300 -0.366 0.000 1.392 134 I CB -1.083 36.746 38.000 -0.285 0.000 1.065 134 I HN 0.295 nan 8.210 nan 0.000 0.418 135 G N 0.905 109.242 108.800 -0.772 0.000 2.513 135 G HA2 -0.327 3.634 3.960 0.002 0.000 0.219 135 G HA3 -0.327 3.634 3.960 0.002 0.000 0.219 135 G C 1.733 176.056 174.900 -0.961 0.000 1.160 135 G CA 0.976 44.962 45.100 -1.856 0.000 0.767 135 G HN 0.301 nan 8.290 nan 0.000 0.571 136 K N 0.487 120.618 120.400 -0.448 0.000 2.026 136 K HA -0.009 4.312 4.320 0.002 0.000 0.208 136 K C 2.907 179.397 176.600 -0.183 0.000 1.048 136 K CA 1.279 57.451 56.287 -0.192 0.000 0.929 136 K CB -0.321 32.166 32.500 -0.022 0.000 0.713 136 K HN 0.239 nan 8.250 nan 0.000 0.439 137 A N 1.272 123.938 122.820 -0.257 0.000 1.873 137 A HA -0.145 4.176 4.320 0.002 0.000 0.215 137 A C 2.014 179.517 177.584 -0.134 0.000 1.186 137 A CA 1.023 52.945 52.037 -0.192 0.000 0.616 137 A CB -0.562 18.276 19.000 -0.270 0.000 0.823 137 A HN 0.241 nan 8.150 nan 0.000 0.442 138 L N 0.210 121.293 121.223 -0.232 0.000 1.997 138 L HA -0.246 4.095 4.340 0.002 0.000 0.216 138 L C 2.395 179.251 176.870 -0.024 0.000 1.074 138 L CA 2.201 56.938 54.840 -0.171 0.000 0.763 138 L CB -0.942 40.952 42.059 -0.274 0.000 0.890 138 L HN 0.395 nan 8.230 nan 0.000 0.434 139 K N -0.686 119.677 120.400 -0.062 0.000 2.097 139 K HA -0.192 4.129 4.320 0.002 0.000 0.206 139 K C 1.936 178.553 176.600 0.030 0.000 1.049 139 K CA 1.492 57.789 56.287 0.016 0.000 0.933 139 K CB -0.106 32.411 32.500 0.029 0.000 0.717 139 K HN 0.461 nan 8.250 nan 0.000 0.442 140 E N -0.176 120.039 120.200 0.025 0.000 2.153 140 E HA -0.181 4.170 4.350 0.002 0.000 0.194 140 E C 1.707 178.346 176.600 0.064 0.000 0.988 140 E CA 0.914 57.336 56.400 0.036 0.000 0.811 140 E CB -0.107 29.613 29.700 0.033 0.000 0.746 140 E HN 0.241 nan 8.360 nan 0.000 0.466 141 F N 1.377 121.289 119.950 -0.062 0.000 2.163 141 F HA -0.083 4.445 4.527 0.002 0.000 0.297 141 F C 2.327 178.097 175.800 -0.050 0.000 1.094 141 F CA 1.215 59.182 58.000 -0.054 0.000 1.290 141 F CB 0.154 39.111 39.000 -0.072 0.000 1.017 141 F HN -0.214 nan 8.300 nan 0.000 0.483 142 R N 0.333 120.909 120.500 0.127 0.000 2.083 142 R HA -0.189 4.152 4.340 0.002 0.000 0.237 142 R C 1.680 177.939 176.300 -0.067 0.000 1.137 142 R CA 1.898 58.004 56.100 0.010 0.000 0.951 142 R CB -0.531 29.782 30.300 0.021 0.000 0.851 142 R HN 0.282 nan 8.270 nan 0.000 0.434 143 D N -0.450 119.922 120.400 -0.047 0.000 2.310 143 D HA -0.093 4.548 4.640 0.002 0.000 0.212 143 D C 1.543 177.792 176.300 -0.084 0.000 0.965 143 D CA 1.232 55.199 54.000 -0.055 0.000 0.879 143 D CB -0.071 40.712 40.800 -0.029 0.000 0.921 143 D HN 0.253 nan 8.370 nan 0.000 0.510 144 S N -1.079 114.539 115.700 -0.136 0.000 2.603 144 S HA 0.274 4.745 4.470 0.002 0.000 0.220 144 S C 1.744 176.239 174.600 -0.174 0.000 0.967 144 S CA 0.560 58.667 58.200 -0.155 0.000 0.920 144 S CB 0.263 63.339 63.200 -0.206 0.000 0.773 144 S HN 0.292 nan 8.310 nan 0.000 0.529 145 G N 1.289 109.987 108.800 -0.169 0.000 2.217 145 G HA2 -0.261 3.700 3.960 0.002 0.000 0.246 145 G HA3 -0.261 3.700 3.960 0.002 0.000 0.246 145 G C -0.066 174.735 174.900 -0.165 0.000 0.990 145 G CA 0.022 45.037 45.100 -0.142 0.000 0.627 145 G HN 0.622 nan 8.290 nan 0.000 0.522 146 K N 2.376 122.610 120.400 -0.278 0.000 2.368 146 K HA 0.411 4.732 4.320 0.002 0.000 0.282 146 K C -2.209 174.336 176.600 -0.092 0.000 1.035 146 K CA -1.132 55.016 56.287 -0.233 0.000 0.973 146 K CB 1.257 33.481 32.500 -0.460 0.000 0.957 146 K HN 0.241 nan 8.250 nan 0.000 0.474 147 P HA 0.141 nan 4.420 nan 0.000 0.276 147 P C -0.703 176.608 177.300 0.018 0.000 1.244 147 P CA -0.496 62.553 63.100 -0.084 0.000 0.801 147 P CB 0.990 32.552 31.700 -0.231 0.000 1.006 148 V N 2.534 122.331 119.914 -0.195 0.000 2.483 148 V HA 0.311 4.432 4.120 0.002 0.000 0.297 148 V C -0.792 175.117 176.094 -0.308 0.000 1.027 148 V CA -0.411 61.823 62.300 -0.111 0.000 0.855 148 V CB 0.996 32.800 31.823 -0.032 0.000 0.995 148 V HN 0.413 nan 8.190 nan 0.000 0.424 149 Y N 2.390 122.684 120.300 -0.009 0.000 2.409 149 Y HA 0.772 5.323 4.550 0.002 0.000 0.339 149 Y C 0.415 176.275 175.900 -0.067 0.000 1.033 149 Y CA -0.751 57.288 58.100 -0.101 0.000 1.094 149 Y CB 2.100 40.524 38.460 -0.061 0.000 1.210 149 Y HN 0.661 nan 8.280 nan 0.000 0.456 150 A N 2.552 125.411 122.820 0.064 0.000 2.291 150 A HA 0.737 5.058 4.320 0.002 0.000 0.311 150 A C -1.294 176.465 177.584 0.292 0.000 1.224 150 A CA -0.664 51.452 52.037 0.131 0.000 0.821 150 A CB 0.147 19.156 19.000 0.015 0.000 1.172 150 A HN 0.746 nan 8.150 nan 0.000 0.494 151 V N 0.687 120.811 119.914 0.350 0.000 2.488 151 V HA 0.941 5.063 4.120 0.002 0.000 0.293 151 V C 0.010 176.247 176.094 0.237 0.000 1.027 151 V CA 0.196 62.717 62.300 0.369 0.000 0.862 151 V CB 0.853 32.883 31.823 0.346 0.000 1.008 151 V HN 1.377 nan 8.190 nan 0.000 0.428 152 G N 2.859 111.709 108.800 0.083 0.000 2.725 152 G HA2 0.609 4.570 3.960 0.002 0.000 0.288 152 G HA3 0.609 4.570 3.960 0.002 0.000 0.288 152 G C -0.080 174.722 174.900 -0.163 0.000 1.399 152 G CA -0.341 44.658 45.100 -0.169 0.000 0.859 152 G HN 0.528 nan 8.290 nan 0.000 0.479 153 E N -0.207 119.920 120.200 -0.122 0.000 2.158 153 E HA 0.001 4.352 4.350 0.002 0.000 0.191 153 E C 0.232 176.771 176.600 -0.101 0.000 0.982 153 E CA 0.803 57.165 56.400 -0.064 0.000 0.823 153 E CB 0.185 29.873 29.700 -0.020 0.000 0.766 153 E HN 0.403 nan 8.360 nan 0.000 0.468 154 N N -0.614 117.961 118.700 -0.207 0.000 2.732 154 N HA 0.295 5.036 4.740 0.002 0.000 0.259 154 N C -1.414 173.890 175.510 -0.343 0.000 1.402 154 N CA -0.495 52.464 53.050 -0.151 0.000 0.829 154 N CB 1.516 39.992 38.487 -0.019 0.000 1.495 154 N HN -0.102 nan 8.380 nan 0.000 0.511 155 Y N 0.345 120.736 120.300 0.152 0.000 2.346 155 Y HA 0.238 4.789 4.550 0.002 0.000 0.332 155 Y C 0.713 176.736 175.900 0.206 0.000 0.985 155 Y CA -0.785 57.440 58.100 0.209 0.000 1.112 155 Y CB 1.590 40.211 38.460 0.268 0.000 1.170 155 Y HN 0.468 nan 8.280 nan 0.000 0.447 156 S N 1.708 117.635 115.700 0.377 0.000 2.593 156 S HA 0.043 4.514 4.470 0.002 0.000 0.269 156 S C 1.117 175.965 174.600 0.414 0.000 1.334 156 S CA -0.425 57.974 58.200 0.332 0.000 1.015 156 S CB 1.540 64.902 63.200 0.269 0.000 0.912 156 S HN 0.922 nan 8.310 nan 0.000 0.541 157 Q N 2.013 122.033 119.800 0.367 0.000 2.061 157 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 157 Q C 2.182 178.489 176.000 0.511 0.000 0.984 157 Q CA 1.904 57.919 55.803 0.354 0.000 0.846 157 Q CB -1.125 27.631 28.738 0.029 0.000 0.902 157 Q HN 1.026 nan 8.270 nan 0.000 0.421 158 G N -0.052 108.998 108.800 0.417 0.000 2.442 158 G HA2 -0.298 3.663 3.960 0.002 0.000 0.219 158 G HA3 -0.298 3.663 3.960 0.002 0.000 0.219 158 G C 1.194 176.451 174.900 0.595 0.000 1.141 158 G CA 0.850 46.216 45.100 0.442 0.000 0.763 158 G HN 0.374 nan 8.290 nan 0.000 0.554 159 Q N -1.359 118.791 119.800 0.584 0.000 2.083 159 Q HA -0.029 4.312 4.340 0.002 0.000 0.198 159 Q C 2.234 178.545 176.000 0.518 0.000 0.969 159 Q CA 0.904 57.093 55.803 0.644 0.000 0.838 159 Q CB -0.247 28.864 28.738 0.622 0.000 0.900 159 Q HN 0.549 nan 8.270 nan 0.000 0.436 160 Y N -0.067 120.452 120.300 0.366 0.000 2.207 160 Y HA -0.327 4.224 4.550 0.002 0.000 0.287 160 Y C 1.969 177.937 175.900 0.112 0.000 1.156 160 Y CA 1.535 59.720 58.100 0.141 0.000 1.182 160 Y CB -0.482 38.093 38.460 0.191 0.000 0.979 160 Y HN 0.198 nan 8.280 nan 0.000 0.521 161 Y N -0.011 120.361 120.300 0.120 0.000 2.053 161 Y HA -0.331 4.220 4.550 0.002 0.000 0.277 161 Y C 2.421 178.273 175.900 -0.079 0.000 1.159 161 Y CA 2.284 60.321 58.100 -0.105 0.000 1.125 161 Y CB -0.777 37.760 38.460 0.128 0.000 0.969 161 Y HN 0.161 nan 8.280 nan 0.000 0.492 162 L N -0.531 120.862 121.223 0.283 0.000 2.131 162 L HA -0.220 4.122 4.340 0.002 0.000 0.210 162 L C 2.480 179.357 176.870 0.012 0.000 1.092 162 L CA 1.224 56.168 54.840 0.173 0.000 0.759 162 L CB -0.631 41.432 42.059 0.006 0.000 0.903 162 L HN 0.439 nan 8.230 nan 0.000 0.435 163 A N -0.929 121.812 122.820 -0.131 0.000 2.119 163 A HA -0.104 4.217 4.320 0.002 0.000 0.216 163 A C 2.294 179.629 177.584 -0.415 0.000 1.152 163 A CA 1.051 52.955 52.037 -0.223 0.000 0.708 163 A CB -0.354 18.495 19.000 -0.251 0.000 0.805 163 A HN 0.521 nan 8.150 nan 0.000 0.460 164 S N -1.244 114.047 115.700 -0.682 0.000 2.547 164 S HA -0.014 4.457 4.470 0.002 0.000 0.235 164 S C 1.129 175.322 174.600 -0.678 0.000 0.980 164 S CA 0.595 58.296 58.200 -0.833 0.000 0.941 164 S CB -0.736 61.805 63.200 -1.097 0.000 0.763 164 S HN 0.362 nan 8.310 nan 0.000 0.532 165 F N 2.228 121.945 119.950 -0.387 0.000 2.780 165 F HA 0.482 5.010 4.527 0.002 0.000 0.299 165 F C 1.571 177.231 175.800 -0.234 0.000 1.146 165 F CA -0.227 57.598 58.000 -0.293 0.000 1.428 165 F CB -0.432 38.409 39.000 -0.264 0.000 1.115 165 F HN 0.266 nan 8.300 nan 0.000 0.583 166 A N 0.169 122.921 122.820 -0.113 0.000 2.304 166 A HA 0.186 4.507 4.320 0.002 0.000 0.271 166 A C 1.347 178.817 177.584 -0.190 0.000 1.091 166 A CA -0.436 51.517 52.037 -0.140 0.000 0.812 166 A CB 0.280 19.189 19.000 -0.152 0.000 1.056 166 A HN 0.235 nan 8.150 nan 0.000 0.489 167 N N 0.062 118.622 118.700 -0.233 0.000 2.120 167 N HA -0.076 4.665 4.740 0.002 0.000 0.188 167 N C 0.087 175.437 175.510 -0.267 0.000 1.024 167 N CA 1.266 54.165 53.050 -0.252 0.000 0.852 167 N CB 0.043 38.334 38.487 -0.327 0.000 1.003 167 N HN 0.525 nan 8.380 nan 0.000 0.424 168 K N 0.633 120.828 120.400 -0.341 0.000 2.535 168 K HA 0.408 4.729 4.320 0.002 0.000 0.250 168 K C -1.394 174.973 176.600 -0.388 0.000 0.948 168 K CA -0.370 55.696 56.287 -0.367 0.000 0.796 168 K CB 1.802 34.036 32.500 -0.443 0.000 1.216 168 K HN -0.096 nan 8.250 nan 0.000 0.432 169 I N 3.358 123.745 120.570 -0.304 0.000 2.328 169 I HA 0.315 4.486 4.170 0.002 0.000 0.287 169 I C -0.446 175.623 176.117 -0.080 0.000 1.012 169 I CA -0.793 60.408 61.300 -0.165 0.000 1.195 169 I CB 0.782 38.737 38.000 -0.076 0.000 1.350 169 I HN 0.271 nan 8.210 nan 0.000 0.464 170 W N 7.588 129.028 121.300 0.234 0.000 2.335 170 W HA 0.452 5.114 4.660 0.002 0.000 0.307 170 W C -0.454 176.244 176.519 0.298 0.000 1.117 170 W CA -0.975 56.502 57.345 0.218 0.000 1.228 170 W CB 1.188 30.741 29.460 0.154 0.000 1.240 170 W HN 0.251 nan 8.180 nan 0.000 0.468 171 L N 3.451 124.974 121.223 0.499 0.000 2.329 171 L HA 0.483 4.824 4.340 0.002 0.000 0.279 171 L C 0.784 177.791 176.870 0.227 0.000 1.014 171 L CA -0.109 54.951 54.840 0.367 0.000 0.814 171 L CB 1.568 43.865 42.059 0.396 0.000 1.257 171 L HN 0.347 nan 8.230 nan 0.000 0.424 172 S N 4.657 120.438 115.700 0.135 0.000 2.525 172 S HA 0.062 4.533 4.470 0.002 0.000 0.282 172 S C -1.682 172.971 174.600 0.087 0.000 1.324 172 S CA 0.221 58.472 58.200 0.085 0.000 1.025 172 S CB 0.284 63.513 63.200 0.049 0.000 0.820 172 S HN 0.732 nan 8.310 nan 0.000 0.514 173 P HA 0.162 nan 4.420 nan 0.000 0.251 173 P C 0.517 177.850 177.300 0.056 0.000 1.223 173 P CA 0.482 63.619 63.100 0.061 0.000 0.796 173 P CB 0.187 31.912 31.700 0.040 0.000 1.068 174 Q N -0.511 119.319 119.800 0.049 0.000 2.194 174 Q HA 0.242 4.583 4.340 0.002 0.000 0.214 174 Q C 1.061 177.091 176.000 0.051 0.000 0.838 174 Q CA -0.070 55.761 55.803 0.047 0.000 0.972 174 Q CB 0.729 29.488 28.738 0.034 0.000 1.131 174 Q HN 0.136 nan 8.270 nan 0.000 0.498 175 G N 0.460 109.296 108.800 0.060 0.000 2.683 175 G HA2 0.282 4.243 3.960 0.002 0.000 0.260 175 G HA3 0.282 4.243 3.960 0.002 0.000 0.260 175 G C -0.680 174.270 174.900 0.084 0.000 1.238 175 G CA -0.197 44.939 45.100 0.060 0.000 0.934 175 G HN 0.095 nan 8.290 nan 0.000 0.534 176 V N -0.740 119.227 119.914 0.088 0.000 2.735 176 V HA 0.529 4.650 4.120 0.002 0.000 0.310 176 V C -0.608 175.578 176.094 0.153 0.000 1.061 176 V CA -0.743 61.621 62.300 0.108 0.000 0.913 176 V CB 2.252 34.123 31.823 0.080 0.000 1.005 176 V HN 0.485 nan 8.190 nan 0.000 0.428 177 V N 5.281 125.274 119.914 0.133 0.000 2.320 177 V HA 0.292 4.413 4.120 0.002 0.000 0.265 177 V C -0.138 176.004 176.094 0.081 0.000 1.048 177 V CA -0.345 61.993 62.300 0.064 0.000 0.865 177 V CB 1.114 32.853 31.823 -0.140 0.000 1.043 177 V HN 0.950 nan 8.190 nan 0.000 0.474 178 D N 5.352 125.839 120.400 0.144 0.000 2.483 178 D HA 0.335 4.976 4.640 0.002 0.000 0.220 178 D C -0.701 175.733 176.300 0.222 0.000 1.173 178 D CA -0.112 54.005 54.000 0.195 0.000 0.964 178 D CB 0.344 41.274 40.800 0.217 0.000 1.046 178 D HN 0.201 nan 8.370 nan 0.000 0.517 179 L N 3.731 125.053 121.223 0.165 0.000 2.333 179 L HA 0.396 4.737 4.340 0.002 0.000 0.280 179 L C 0.400 177.218 176.870 -0.087 0.000 1.004 179 L CA -0.413 54.433 54.840 0.010 0.000 0.820 179 L CB 1.564 43.711 42.059 0.146 0.000 1.247 179 L HN 0.541 nan 8.230 nan 0.000 0.416 180 H N 0.602 119.453 119.070 -0.365 0.000 3.734 180 H HA 0.707 5.264 4.556 0.002 0.000 0.253 180 H C 0.639 175.467 175.328 -0.833 0.000 1.072 180 H CA -0.140 55.661 56.048 -0.410 0.000 1.147 180 H CB 0.535 30.182 29.762 -0.192 0.000 1.495 180 H HN 0.695 nan 8.280 nan 0.000 0.588 181 G N 0.305 108.204 108.800 -1.501 0.000 2.409 181 G HA2 0.008 3.969 3.960 0.002 0.000 0.421 181 G HA3 0.008 3.969 3.960 0.002 0.000 0.421 181 G C -1.506 172.674 174.900 -1.200 0.000 1.259 181 G CA -0.642 43.091 45.100 -2.279 0.000 1.011 181 G HN 0.135 nan 8.290 nan 0.000 0.497 182 F N 0.818 120.202 119.950 -0.943 0.000 2.492 182 F HA 0.895 5.423 4.527 0.002 0.000 0.327 182 F C 0.873 176.504 175.800 -0.282 0.000 1.079 182 F CA -0.764 57.001 58.000 -0.392 0.000 0.967 182 F CB 1.928 40.824 39.000 -0.173 0.000 1.169 182 F HN 1.215 nan 8.300 nan 0.000 0.472 183 A N 0.927 123.779 122.820 0.053 0.000 2.515 183 A HA 0.728 5.049 4.320 0.002 0.000 0.298 183 A C -1.053 176.528 177.584 -0.005 0.000 1.059 183 A CA -0.639 51.387 52.037 -0.018 0.000 0.698 183 A CB 1.826 20.804 19.000 -0.036 0.000 1.289 183 A HN 0.611 nan 8.150 nan 0.000 0.404 184 T N 2.177 116.712 114.554 -0.030 0.000 2.812 184 T HA 0.574 4.925 4.350 0.002 0.000 0.282 184 T C -1.044 173.656 174.700 0.001 0.000 0.990 184 T CA -0.615 61.490 62.100 0.009 0.000 0.960 184 T CB 0.277 69.136 68.868 -0.016 0.000 0.948 184 T HN 0.814 nan 8.240 nan 0.000 0.438 185 N N 3.116 121.827 118.700 0.019 0.000 2.336 185 N HA 0.576 5.317 4.740 0.002 0.000 0.290 185 N C -0.990 174.537 175.510 0.028 0.000 1.058 185 N CA -0.506 52.555 53.050 0.018 0.000 0.865 185 N CB 2.246 40.731 38.487 -0.004 0.000 1.581 185 N HN 0.741 nan 8.380 nan 0.000 0.480 186 G N 1.843 110.684 108.800 0.067 0.000 2.574 186 G HA2 0.580 4.541 3.960 0.002 0.000 0.299 186 G HA3 0.580 4.541 3.960 0.002 0.000 0.299 186 G C -0.997 173.903 174.900 -0.000 0.000 1.298 186 G CA -0.650 44.441 45.100 -0.015 0.000 0.952 186 G HN 0.480 nan 8.290 nan 0.000 0.477 187 L N 0.416 121.512 121.223 -0.212 0.000 2.350 187 L HA 0.472 4.813 4.340 0.002 0.000 0.275 187 L C -0.859 175.567 176.870 -0.740 0.000 1.099 187 L CA -0.651 54.006 54.840 -0.304 0.000 0.808 187 L CB 0.996 42.872 42.059 -0.306 0.000 1.149 187 L HN 0.438 nan 8.230 nan 0.000 0.442 188 Y N 1.609 121.515 120.300 -0.656 0.000 2.446 188 Y HA 0.356 4.907 4.550 0.002 0.000 0.345 188 Y C -0.419 175.114 175.900 -0.612 0.000 0.984 188 Y CA -0.795 56.907 58.100 -0.663 0.000 1.058 188 Y CB 1.249 39.512 38.460 -0.329 0.000 1.220 188 Y HN 0.368 nan 8.280 nan 0.000 0.455 189 Y N -0.197 120.070 120.300 -0.055 0.000 2.738 189 Y HA 0.314 4.865 4.550 0.002 0.000 0.249 189 Y C 1.663 177.551 175.900 -0.020 0.000 1.157 189 Y CA -0.867 57.200 58.100 -0.056 0.000 1.189 189 Y CB 0.239 38.630 38.460 -0.115 0.000 1.262 189 Y HN 0.516 nan 8.280 nan 0.000 0.554 190 K N 0.847 121.319 120.400 0.119 0.000 2.020 190 K HA -0.177 4.144 4.320 0.002 0.000 0.212 190 K C 1.878 178.524 176.600 0.076 0.000 1.050 190 K CA 1.759 58.105 56.287 0.098 0.000 0.929 190 K CB -0.151 32.389 32.500 0.066 0.000 0.714 190 K HN 0.304 nan 8.250 nan 0.000 0.443 191 S N 1.369 117.104 115.700 0.058 0.000 2.372 191 S HA -0.212 4.259 4.470 0.002 0.000 0.227 191 S C 1.815 176.444 174.600 0.048 0.000 1.044 191 S CA 1.626 59.851 58.200 0.042 0.000 1.050 191 S CB -0.388 62.830 63.200 0.030 0.000 0.901 191 S HN 0.301 nan 8.310 nan 0.000 0.447 192 L N 1.882 123.149 121.223 0.074 0.000 1.976 192 L HA -0.055 4.286 4.340 0.002 0.000 0.209 192 L C 2.015 178.909 176.870 0.040 0.000 1.071 192 L CA 1.641 56.516 54.840 0.059 0.000 0.746 192 L CB -0.900 41.208 42.059 0.081 0.000 0.890 192 L HN 0.315 nan 8.230 nan 0.000 0.432 193 L N -0.398 120.859 121.223 0.056 0.000 1.991 193 L HA -0.339 4.002 4.340 0.002 0.000 0.221 193 L C 2.369 179.254 176.870 0.025 0.000 1.079 193 L CA 1.923 56.789 54.840 0.043 0.000 0.778 193 L CB -1.109 40.998 42.059 0.079 0.000 0.893 193 L HN 0.322 nan 8.230 nan 0.000 0.437 194 D N -0.238 120.178 120.400 0.027 0.000 2.149 194 D HA -0.157 4.484 4.640 0.002 0.000 0.198 194 D C 2.245 178.550 176.300 0.008 0.000 0.990 194 D CA 1.126 55.133 54.000 0.012 0.000 0.839 194 D CB -0.077 40.730 40.800 0.012 0.000 0.948 194 D HN 0.276 nan 8.370 nan 0.000 0.460 195 K N -0.070 120.337 120.400 0.012 0.000 2.097 195 K HA 0.019 4.340 4.320 0.002 0.000 0.205 195 K C 1.783 178.384 176.600 0.003 0.000 1.050 195 K CA 0.505 56.796 56.287 0.007 0.000 0.938 195 K CB -0.023 32.483 32.500 0.010 0.000 0.718 195 K HN 0.181 nan 8.250 nan 0.000 0.442 196 L N 1.048 122.273 121.223 0.003 0.000 2.627 196 L HA 0.028 4.369 4.340 0.002 0.000 0.233 196 L C 0.103 176.969 176.870 -0.006 0.000 1.144 196 L CA 0.196 55.034 54.840 -0.004 0.000 0.892 196 L CB -0.103 41.952 42.059 -0.006 0.000 1.039 196 L HN 0.160 nan 8.230 nan 0.000 0.442 197 K N -1.354 119.043 120.400 -0.004 0.000 3.193 197 K HA -0.171 4.150 4.320 0.002 0.000 0.294 197 K C 0.163 176.758 176.600 -0.008 0.000 1.185 197 K CA 0.304 56.587 56.287 -0.007 0.000 0.866 197 K CB -2.418 30.077 32.500 -0.009 0.000 1.227 197 K HN 0.183 nan 8.250 nan 0.000 0.467 198 V N 1.593 121.504 119.914 -0.006 0.000 2.763 198 V HA -0.004 4.117 4.120 0.002 0.000 0.306 198 V C 1.061 177.141 176.094 -0.023 0.000 1.059 198 V CA 0.200 62.497 62.300 -0.005 0.000 1.138 198 V CB 1.570 33.397 31.823 0.007 0.000 0.940 198 V HN 0.194 nan 8.190 nan 0.000 0.489 199 S N 2.672 118.353 115.700 -0.031 0.000 2.429 199 S HA 0.514 4.985 4.470 0.002 0.000 0.302 199 S C 0.054 174.547 174.600 -0.178 0.000 1.115 199 S CA -0.560 57.577 58.200 -0.106 0.000 1.095 199 S CB 0.965 64.145 63.200 -0.033 0.000 0.987 199 S HN 0.893 nan 8.310 nan 0.000 0.474 200 T N 3.465 117.842 114.554 -0.296 0.000 2.792 200 T HA 0.438 4.789 4.350 0.002 0.000 0.280 200 T C -0.856 173.592 174.700 -0.421 0.000 0.990 200 T CA -0.704 61.259 62.100 -0.228 0.000 0.960 200 T CB 0.670 69.510 68.868 -0.046 0.000 0.939 200 T HN 0.540 nan 8.240 nan 0.000 0.439 201 H N 1.847 120.864 119.070 -0.087 0.000 2.708 201 H HA 0.444 5.001 4.556 0.002 0.000 0.320 201 H C -0.782 174.380 175.328 -0.278 0.000 0.991 201 H CA -0.484 55.447 56.048 -0.194 0.000 1.243 201 H CB 1.611 31.331 29.762 -0.070 0.000 1.446 201 H HN 0.380 nan 8.280 nan 0.000 0.502 202 V N 4.229 123.949 119.914 -0.323 0.000 2.370 202 V HA 0.325 4.446 4.120 0.002 0.000 0.283 202 V C -0.348 175.463 176.094 -0.472 0.000 1.023 202 V CA -0.698 61.454 62.300 -0.246 0.000 0.857 202 V CB 0.656 32.421 31.823 -0.096 0.000 0.985 202 V HN 0.425 nan 8.190 nan 0.000 0.443 203 F N 4.220 124.225 119.950 0.091 0.000 2.427 203 F HA 0.769 5.297 4.527 0.002 0.000 0.348 203 F C 0.264 176.134 175.800 0.117 0.000 1.125 203 F CA -0.444 57.603 58.000 0.078 0.000 0.989 203 F CB 1.558 40.585 39.000 0.045 0.000 1.165 203 F HN 0.427 nan 8.300 nan 0.000 0.442 204 R N 2.085 122.720 120.500 0.225 0.000 2.668 204 R HA 0.821 5.162 4.340 0.002 0.000 0.272 204 R C -2.301 174.045 176.300 0.077 0.000 1.019 204 R CA -0.711 55.498 56.100 0.182 0.000 0.894 204 R CB 2.441 32.821 30.300 0.133 0.000 1.228 204 R HN 0.443 nan 8.270 nan 0.000 0.460 205 V N 2.010 121.943 119.914 0.030 0.000 2.443 205 V HA 0.807 4.929 4.120 0.002 0.000 0.293 205 V C -0.267 175.687 176.094 -0.234 0.000 1.021 205 V CA -0.231 61.943 62.300 -0.210 0.000 0.848 205 V CB 1.596 33.131 31.823 -0.480 0.000 0.998 205 V HN 0.990 nan 8.190 nan 0.000 0.424 206 G N 2.338 111.018 108.800 -0.200 0.000 2.141 206 G HA2 0.081 4.042 3.960 0.002 0.000 0.177 206 G HA3 0.081 4.042 3.960 0.002 0.000 0.177 206 G C 0.126 174.970 174.900 -0.094 0.000 1.510 206 G CA -0.090 44.957 45.100 -0.087 0.000 1.082 206 G HN 0.547 nan 8.290 nan 0.000 0.622 207 T N 1.340 115.802 114.554 -0.153 0.000 2.760 207 T HA -0.194 4.157 4.350 0.002 0.000 0.269 207 T C 1.500 175.905 174.700 -0.491 0.000 1.047 207 T CA 2.258 64.134 62.100 -0.374 0.000 1.139 207 T CB -0.156 68.374 68.868 -0.563 0.000 0.855 207 T HN 0.582 nan 8.240 nan 0.000 0.471 208 Y N 0.139 120.397 120.300 -0.070 0.000 2.555 208 Y HA 0.412 4.962 4.550 0.002 0.000 0.259 208 Y C 0.803 176.621 175.900 -0.137 0.000 1.179 208 Y CA -0.769 57.246 58.100 -0.142 0.000 1.230 208 Y CB 0.226 38.522 38.460 -0.274 0.000 1.146 208 Y HN -0.084 nan 8.280 nan 0.000 0.526 209 K N 1.702 122.096 120.400 -0.011 0.000 2.127 209 K HA 0.098 4.419 4.320 0.002 0.000 0.261 209 K C 0.849 177.356 176.600 -0.155 0.000 1.129 209 K CA 0.075 56.327 56.287 -0.058 0.000 0.993 209 K CB -0.016 32.474 32.500 -0.018 0.000 1.410 209 K HN 0.164 nan 8.250 nan 0.000 0.380 210 S N 1.599 117.221 115.700 -0.130 0.000 2.540 210 S HA 0.110 4.581 4.470 0.002 0.000 0.218 210 S C 1.564 176.067 174.600 -0.161 0.000 0.977 210 S CA 0.033 58.166 58.200 -0.112 0.000 0.918 210 S CB 0.592 63.772 63.200 -0.034 0.000 0.806 210 S HN 0.449 nan 8.310 nan 0.000 0.496 211 A N 1.011 123.677 122.820 -0.257 0.000 2.168 211 A HA 0.232 4.553 4.320 0.002 0.000 0.215 211 A C 1.959 179.393 177.584 -0.250 0.000 1.152 211 A CA 0.835 52.721 52.037 -0.252 0.000 0.716 211 A CB -0.597 18.261 19.000 -0.237 0.000 0.794 211 A HN 0.468 nan 8.150 nan 0.000 0.465 212 V N -0.388 119.326 119.914 -0.332 0.000 3.306 212 V HA -0.091 4.030 4.120 0.002 0.000 0.264 212 V C 2.016 178.154 176.094 0.073 0.000 1.149 212 V CA 1.490 63.735 62.300 -0.091 0.000 1.143 212 V CB -0.387 31.316 31.823 -0.200 0.000 0.767 212 V HN 0.664 nan 8.190 nan 0.000 0.476 213 E N 0.275 120.441 120.200 -0.057 0.000 2.152 213 E HA -0.123 4.228 4.350 0.002 0.000 0.192 213 E C -0.569 176.002 176.600 -0.049 0.000 0.983 213 E CA 1.052 57.452 56.400 0.001 0.000 0.818 213 E CB -0.718 29.035 29.700 0.089 0.000 0.758 213 E HN 0.532 nan 8.360 nan 0.000 0.467 214 P HA -0.191 nan 4.420 nan 0.000 0.218 214 P C 0.531 177.577 177.300 -0.424 0.000 1.146 214 P CA 1.303 63.989 63.100 -0.691 0.000 0.820 214 P CB -0.055 31.081 31.700 -0.939 0.000 0.778 215 F N -1.594 118.384 119.950 0.046 0.000 2.569 215 F HA 0.122 4.650 4.527 0.002 0.000 0.295 215 F C 1.987 177.818 175.800 0.053 0.000 1.115 215 F CA 0.495 58.553 58.000 0.095 0.000 1.450 215 F CB -0.441 38.604 39.000 0.075 0.000 1.107 215 F HN -0.084 nan 8.300 nan 0.000 0.563 216 I N -1.770 118.905 120.570 0.175 0.000 4.403 216 I HA 0.348 4.519 4.170 0.002 0.000 0.331 216 I C 0.301 176.460 176.117 0.069 0.000 1.327 216 I CA -0.327 61.037 61.300 0.106 0.000 1.175 216 I CB 0.239 38.284 38.000 0.075 0.000 1.165 216 I HN -0.130 nan 8.210 nan 0.000 0.413 217 R N -0.251 120.302 120.500 0.088 0.000 2.795 217 R HA 0.433 4.775 4.340 0.002 0.000 0.268 217 R C -0.813 175.533 176.300 0.077 0.000 1.041 217 R CA -0.794 55.344 56.100 0.063 0.000 0.927 217 R CB 0.744 31.065 30.300 0.035 0.000 1.235 217 R HN -0.262 nan 8.270 nan 0.000 0.463 218 D N 0.040 120.435 120.400 -0.008 0.000 2.355 218 D HA 0.031 4.672 4.640 0.002 0.000 0.218 218 D C -0.503 175.640 176.300 -0.261 0.000 1.004 218 D CA 1.237 55.199 54.000 -0.062 0.000 0.880 218 D CB 0.183 40.945 40.800 -0.065 0.000 0.911 218 D HN 0.551 nan 8.370 nan 0.000 0.528 222 P HA -0.117 nan 4.420 nan 0.000 0.217 222 P C 1.667 178.975 177.300 0.013 0.000 1.148 222 P CA 2.288 65.377 63.100 -0.019 0.000 0.834 222 P CB -0.182 31.509 31.700 -0.016 0.000 0.783 223 A N -0.014 122.799 122.820 -0.012 0.000 1.858 223 A HA -0.143 4.178 4.320 0.002 0.000 0.216 223 A C 2.360 180.024 177.584 0.133 0.000 1.190 223 A CA 2.297 54.346 52.037 0.020 0.000 0.617 223 A CB -1.595 17.235 19.000 -0.283 0.000 0.827 223 A HN 0.214 nan 8.150 nan 0.000 0.443 224 A N -0.194 122.647 122.820 0.035 0.000 1.902 224 A HA -0.169 4.152 4.320 0.002 0.000 0.217 224 A C 2.266 179.859 177.584 0.016 0.000 1.181 224 A CA 1.850 53.911 52.037 0.040 0.000 0.623 224 A CB -0.505 18.510 19.000 0.024 0.000 0.818 224 A HN 0.616 nan 8.150 nan 0.000 0.443 225 R N -0.537 119.961 120.500 -0.003 0.000 2.115 225 R HA -0.143 4.198 4.340 0.002 0.000 0.230 225 R C 1.668 177.950 176.300 -0.030 0.000 1.111 225 R CA 1.599 57.678 56.100 -0.036 0.000 0.976 225 R CB -0.217 30.055 30.300 -0.046 0.000 0.870 225 R HN 0.378 nan 8.270 nan 0.000 0.445 226 E N 1.129 121.345 120.200 0.027 0.000 2.023 226 E HA -0.174 4.177 4.350 0.002 0.000 0.196 226 E C 1.993 178.601 176.600 0.012 0.000 1.003 226 E CA 1.674 58.105 56.400 0.053 0.000 0.809 226 E CB -0.698 29.087 29.700 0.141 0.000 0.755 226 E HN 0.488 nan 8.360 nan 0.000 0.449 227 A N 1.568 124.355 122.820 -0.055 0.000 1.883 227 A HA -0.224 4.097 4.320 0.002 0.000 0.217 227 A C 1.876 179.415 177.584 -0.076 0.000 1.186 227 A CA 2.160 54.057 52.037 -0.233 0.000 0.624 227 A CB -0.605 17.997 19.000 -0.664 0.000 0.822 227 A HN 0.123 nan 8.150 nan 0.000 0.444 228 D N -0.479 119.827 120.400 -0.156 0.000 2.103 228 D HA -0.040 4.601 4.640 0.002 0.000 0.199 228 D C 2.341 178.233 176.300 -0.681 0.000 0.978 228 D CA 1.438 55.117 54.000 -0.534 0.000 0.829 228 D CB -0.377 40.240 40.800 -0.304 0.000 0.981 228 D HN 0.351 nan 8.370 nan 0.000 0.464 229 S N 0.369 115.880 115.700 -0.316 0.000 2.374 229 S HA -0.245 4.226 4.470 0.002 0.000 0.227 229 S C 1.885 176.394 174.600 -0.150 0.000 1.037 229 S CA 1.426 59.499 58.200 -0.212 0.000 1.024 229 S CB -0.146 62.998 63.200 -0.093 0.000 0.861 229 S HN 0.138 nan 8.310 nan 0.000 0.456 230 R N 1.603 122.064 120.500 -0.064 0.000 2.082 230 R HA -0.128 4.213 4.340 0.002 0.000 0.234 230 R C 2.365 178.747 176.300 0.137 0.000 1.136 230 R CA 2.303 58.451 56.100 0.079 0.000 0.935 230 R CB -0.794 29.623 30.300 0.195 0.000 0.842 230 R HN 0.763 nan 8.270 nan 0.000 0.430 231 W N -0.514 120.861 121.300 0.124 0.000 2.436 231 W HA -0.015 4.646 4.660 0.002 0.000 0.284 231 W C 1.564 178.183 176.519 0.167 0.000 1.225 231 W CA 0.084 57.514 57.345 0.141 0.000 1.271 231 W CB -0.708 28.816 29.460 0.107 0.000 1.114 231 W HN 0.149 nan 8.180 nan 0.000 0.559 232 I N 2.851 123.211 120.570 -0.351 0.000 2.142 232 I HA -0.089 4.082 4.170 0.002 0.000 0.240 232 I C 2.880 179.103 176.117 0.177 0.000 1.078 232 I CA 2.698 63.885 61.300 -0.189 0.000 1.343 232 I CB -1.003 36.692 38.000 -0.509 0.000 1.046 232 I HN 0.022 nan 8.210 nan 0.000 0.405 233 G N -0.251 108.604 108.800 0.092 0.000 2.469 233 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 233 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 233 G C 1.572 176.618 174.900 0.244 0.000 1.136 233 G CA 0.849 46.055 45.100 0.177 0.000 0.759 233 G HN 0.414 nan 8.290 nan 0.000 0.562 234 E N -0.068 120.281 120.200 0.248 0.000 2.028 234 E HA -0.038 4.313 4.350 0.002 0.000 0.190 234 E C 2.661 179.450 176.600 0.315 0.000 0.984 234 E CA 0.533 57.087 56.400 0.256 0.000 0.800 234 E CB -0.303 29.557 29.700 0.268 0.000 0.758 234 E HN 0.291 nan 8.360 nan 0.000 0.448 235 L N 0.546 122.035 121.223 0.443 0.000 2.127 235 L HA -0.160 4.181 4.340 0.002 0.000 0.211 235 L C 2.102 179.351 176.870 0.631 0.000 1.089 235 L CA 1.412 56.583 54.840 0.551 0.000 0.757 235 L CB -0.745 41.697 42.059 0.639 0.000 0.899 235 L HN 0.358 nan 8.230 nan 0.000 0.434 236 W N -0.180 121.282 121.300 0.269 0.000 2.443 236 W HA -0.220 4.441 4.660 0.002 0.000 0.296 236 W C 2.386 178.901 176.519 -0.008 0.000 1.202 236 W CA 0.877 58.109 57.345 -0.188 0.000 1.312 236 W CB 0.049 29.296 29.460 -0.354 0.000 1.120 236 W HN 0.181 nan 8.180 nan 0.000 0.536 237 Q N 1.187 120.969 119.800 -0.029 0.000 2.112 237 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 237 Q C 1.708 177.662 176.000 -0.077 0.000 0.987 237 Q CA 2.610 58.349 55.803 -0.107 0.000 0.858 237 Q CB -0.869 27.891 28.738 0.036 0.000 0.905 237 Q HN 0.454 nan 8.270 nan 0.000 0.420 238 N N -1.637 117.104 118.700 0.067 0.000 2.188 238 N HA -0.169 4.572 4.740 0.002 0.000 0.184 238 N C 1.374 176.941 175.510 0.096 0.000 1.018 238 N CA 0.845 53.958 53.050 0.105 0.000 0.858 238 N CB -0.247 38.355 38.487 0.191 0.000 0.989 238 N HN 0.262 nan 8.380 nan 0.000 0.426 239 Y N 2.107 122.391 120.300 -0.027 0.000 2.070 239 Y HA -0.195 4.356 4.550 0.002 0.000 0.280 239 Y C 2.062 177.823 175.900 -0.230 0.000 1.148 239 Y CA 1.474 59.561 58.100 -0.023 0.000 1.125 239 Y CB -0.422 37.911 38.460 -0.212 0.000 0.975 239 Y HN -0.008 nan 8.280 nan 0.000 0.492 240 L N 0.123 121.164 121.223 -0.304 0.000 1.976 240 L HA -0.301 4.040 4.340 0.002 0.000 0.209 240 L C 2.089 178.834 176.870 -0.208 0.000 1.071 240 L CA 2.218 56.867 54.840 -0.319 0.000 0.746 240 L CB -0.912 40.874 42.059 -0.455 0.000 0.890 240 L HN 0.383 nan 8.230 nan 0.000 0.432 241 N N -1.061 117.544 118.700 -0.157 0.000 2.094 241 N HA -0.193 4.548 4.740 0.002 0.000 0.191 241 N C 1.584 177.004 175.510 -0.149 0.000 1.023 241 N CA 1.806 54.788 53.050 -0.114 0.000 0.857 241 N CB -0.134 38.318 38.487 -0.060 0.000 1.013 241 N HN 0.303 nan 8.380 nan 0.000 0.426 242 T N 0.127 114.579 114.554 -0.170 0.000 2.821 242 T HA -0.032 4.319 4.350 0.002 0.000 0.267 242 T C 2.074 176.493 174.700 -0.468 0.000 1.046 242 T CA 0.588 62.535 62.100 -0.255 0.000 1.139 242 T CB -0.052 68.708 68.868 -0.180 0.000 0.871 242 T HN 0.017 nan 8.240 nan 0.000 0.454 243 V N 1.428 121.051 119.914 -0.485 0.000 2.407 243 V HA -0.043 4.078 4.120 0.002 0.000 0.245 243 V C 2.839 178.733 176.094 -0.333 0.000 1.041 243 V CA 1.351 63.333 62.300 -0.529 0.000 1.040 243 V CB -1.147 30.380 31.823 -0.494 0.000 0.671 243 V HN 0.482 nan 8.190 nan 0.000 0.455 244 A N 0.559 123.248 122.820 -0.219 0.000 1.869 244 A HA -0.303 4.018 4.320 0.002 0.000 0.218 244 A C 2.470 179.953 177.584 -0.167 0.000 1.203 244 A CA 2.894 54.841 52.037 -0.149 0.000 0.638 244 A CB -1.200 17.738 19.000 -0.104 0.000 0.831 244 A HN 0.615 nan 8.150 nan 0.000 0.450 245 A N -0.089 122.624 122.820 -0.179 0.000 1.884 245 A HA -0.294 4.027 4.320 0.002 0.000 0.219 245 A C 1.898 179.364 177.584 -0.196 0.000 1.197 245 A CA 2.272 54.214 52.037 -0.158 0.000 0.637 245 A CB -0.891 18.024 19.000 -0.141 0.000 0.827 245 A HN 0.592 nan 8.150 nan 0.000 0.450 246 N N -0.564 117.950 118.700 -0.310 0.000 2.205 246 N HA -0.104 4.637 4.740 0.002 0.000 0.186 246 N C 1.340 176.681 175.510 -0.282 0.000 1.015 246 N CA 1.112 53.938 53.050 -0.374 0.000 0.862 246 N CB -0.214 37.865 38.487 -0.679 0.000 0.986 246 N HN 0.397 nan 8.380 nan 0.000 0.429 247 R N 0.537 120.896 120.500 -0.235 0.000 2.472 247 R HA 0.188 4.529 4.340 0.002 0.000 0.279 247 R C -0.103 176.129 176.300 -0.112 0.000 0.953 247 R CA -0.110 55.893 56.100 -0.163 0.000 1.088 247 R CB 0.240 30.465 30.300 -0.126 0.000 1.197 247 R HN 0.160 nan 8.270 nan 0.000 0.536 248 Q N 0.859 120.590 119.800 -0.114 0.000 2.461 248 Q HA -0.189 4.152 4.340 0.002 0.000 0.273 248 Q C 0.354 176.314 176.000 -0.067 0.000 1.163 248 Q CA 1.204 56.957 55.803 -0.083 0.000 0.929 248 Q CB -1.876 26.819 28.738 -0.072 0.000 1.334 248 Q HN 0.482 nan 8.270 nan 0.000 0.499 249 I N -3.682 116.848 120.570 -0.067 0.000 3.067 249 I HA 0.718 4.889 4.170 0.002 0.000 0.312 249 I C -2.527 173.562 176.117 -0.047 0.000 1.073 249 I CA -2.696 58.574 61.300 -0.050 0.000 1.016 249 I CB 1.498 39.473 38.000 -0.042 0.000 1.227 249 I HN -0.301 nan 8.210 nan 0.000 0.456 250 P HA 0.254 nan 4.420 nan 0.000 0.272 250 P C 0.397 177.686 177.300 -0.019 0.000 1.223 250 P CA -0.108 62.976 63.100 -0.027 0.000 0.784 250 P CB 0.746 32.434 31.700 -0.019 0.000 0.923 251 A N 2.695 125.503 122.820 -0.020 0.000 1.877 251 A HA -0.182 4.139 4.320 0.002 0.000 0.216 251 A C 1.615 179.218 177.584 0.030 0.000 1.186 251 A CA 1.519 53.546 52.037 -0.016 0.000 0.620 251 A CB -1.049 17.928 19.000 -0.037 0.000 0.822 251 A HN 0.695 nan 8.150 nan 0.000 0.443 252 E N 0.161 120.380 120.200 0.031 0.000 2.494 252 E HA -0.129 4.222 4.350 0.002 0.000 0.193 252 E C 1.535 178.159 176.600 0.040 0.000 1.074 252 E CA 0.818 57.249 56.400 0.052 0.000 0.867 252 E CB -0.284 29.436 29.700 0.033 0.000 0.924 252 E HN 0.828 nan 8.360 nan 0.000 0.502 253 Q N 0.734 120.552 119.800 0.030 0.000 2.302 253 Q HA -0.018 4.323 4.340 0.002 0.000 0.202 253 Q C 1.953 177.985 176.000 0.054 0.000 0.936 253 Q CA 0.595 56.407 55.803 0.015 0.000 0.886 253 Q CB 0.361 29.088 28.738 -0.018 0.000 0.986 253 Q HN 0.202 nan 8.270 nan 0.000 0.487 254 V N 0.418 120.387 119.914 0.092 0.000 2.343 254 V HA -0.116 4.005 4.120 0.002 0.000 0.247 254 V C 0.695 176.985 176.094 0.327 0.000 1.051 254 V CA 1.362 63.763 62.300 0.168 0.000 1.036 254 V CB -0.272 31.639 31.823 0.147 0.000 0.654 254 V HN 0.371 nan 8.190 nan 0.000 0.451 255 F N 2.030 122.062 119.950 0.135 0.000 2.941 255 F HA 0.513 5.041 4.527 0.002 0.000 0.359 255 F C -2.491 173.408 175.800 0.164 0.000 1.231 255 F CA -2.329 55.788 58.000 0.195 0.000 1.089 255 F CB 1.789 40.964 39.000 0.291 0.000 1.407 255 F HN -0.079 nan 8.300 nan 0.000 0.538 256 P HA 0.283 nan 4.420 nan 0.000 0.249 256 P C 0.392 177.446 177.300 -0.410 0.000 1.229 256 P CA 0.869 63.836 63.100 -0.223 0.000 0.788 256 P CB 0.241 31.888 31.700 -0.088 0.000 1.072 257 G N -0.190 107.998 108.800 -1.019 0.000 2.612 257 G HA2 0.019 3.981 3.960 0.002 0.000 0.686 257 G HA3 0.019 3.981 3.960 0.002 0.000 0.686 257 G C 0.760 175.360 174.900 -0.501 0.000 1.274 257 G CA -0.431 44.217 45.100 -0.753 0.000 0.849 257 G HN 0.169 nan 8.290 nan 0.000 0.595 258 A N -0.280 122.413 122.820 -0.212 0.000 1.865 258 A HA -0.068 4.253 4.320 0.002 0.000 0.217 258 A C 2.357 179.883 177.584 -0.096 0.000 1.191 258 A CA 2.798 54.780 52.037 -0.092 0.000 0.623 258 A CB -0.657 18.340 19.000 -0.005 0.000 0.826 258 A HN 1.249 nan 8.150 nan 0.000 0.444 259 Q N -0.449 119.302 119.800 -0.081 0.000 2.077 259 Q HA -0.117 4.224 4.340 0.002 0.000 0.206 259 Q C 2.007 177.968 176.000 -0.064 0.000 0.989 259 Q CA 2.273 58.041 55.803 -0.060 0.000 0.853 259 Q CB -0.872 27.839 28.738 -0.045 0.000 0.907 259 Q HN 0.600 nan 8.270 nan 0.000 0.418 260 G N -0.238 108.510 108.800 -0.087 0.000 2.403 260 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 260 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 260 G C 1.243 176.120 174.900 -0.038 0.000 1.154 260 G CA 0.695 45.761 45.100 -0.056 0.000 0.784 260 G HN 0.410 nan 8.290 nan 0.000 0.538 261 L N 0.114 121.270 121.223 -0.112 0.000 2.275 261 L HA 0.188 4.529 4.340 0.002 0.000 0.215 261 L C 2.136 178.882 176.870 -0.207 0.000 1.119 261 L CA 1.058 55.797 54.840 -0.168 0.000 0.790 261 L CB -0.095 41.858 42.059 -0.175 0.000 0.919 261 L HN 0.126 nan 8.230 nan 0.000 0.443 262 L N -0.963 120.191 121.223 -0.115 0.000 2.145 262 L HA -0.020 4.321 4.340 0.002 0.000 0.201 262 L C 2.285 179.124 176.870 -0.052 0.000 1.075 262 L CA 1.310 56.097 54.840 -0.087 0.000 0.773 262 L CB -0.448 41.575 42.059 -0.060 0.000 0.936 262 L HN 0.367 nan 8.230 nan 0.000 0.451 263 E N -0.239 119.944 120.200 -0.027 0.000 2.058 263 E HA -0.190 4.161 4.350 0.002 0.000 0.194 263 E C 1.946 178.566 176.600 0.033 0.000 0.997 263 E CA 1.217 57.618 56.400 0.002 0.000 0.801 263 E CB -0.317 29.388 29.700 0.007 0.000 0.746 263 E HN 0.598 nan 8.360 nan 0.000 0.450 264 G N 0.836 109.681 108.800 0.074 0.000 2.432 264 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 264 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 264 G C 1.408 176.420 174.900 0.187 0.000 1.135 264 G CA 0.385 45.611 45.100 0.210 0.000 0.767 264 G HN 0.073 nan 8.290 nan 0.000 0.550 265 L N 0.297 121.511 121.223 -0.015 0.000 2.478 265 L HA 0.185 4.527 4.340 0.002 0.000 0.223 265 L C 2.744 179.617 176.870 0.005 0.000 1.140 265 L CA 1.251 56.060 54.840 -0.052 0.000 0.842 265 L CB -0.311 41.643 42.059 -0.176 0.000 0.953 265 L HN 0.135 nan 8.230 nan 0.000 0.452 266 T N -1.131 113.432 114.554 0.014 0.000 2.939 266 T HA -0.054 4.297 4.350 0.002 0.000 0.254 266 T C 1.462 176.179 174.700 0.029 0.000 1.041 266 T CA 0.542 62.650 62.100 0.013 0.000 1.142 266 T CB 0.144 69.013 68.868 0.003 0.000 0.874 266 T HN 0.235 nan 8.240 nan 0.000 0.452 267 K N 1.328 121.754 120.400 0.044 0.000 2.665 267 K HA 0.049 4.370 4.320 0.002 0.000 0.196 267 K C 0.455 177.090 176.600 0.058 0.000 1.021 267 K CA 0.628 56.944 56.287 0.048 0.000 1.066 267 K CB 0.078 32.609 32.500 0.052 0.000 0.849 267 K HN 0.165 nan 8.250 nan 0.000 0.500 268 T N -0.771 113.819 114.554 0.060 0.000 3.488 268 T HA 0.144 4.495 4.350 0.002 0.000 0.312 268 T C 0.736 175.466 174.700 0.050 0.000 0.931 268 T CA -0.038 62.103 62.100 0.069 0.000 0.982 268 T CB 1.190 70.130 68.868 0.120 0.000 1.198 268 T HN 0.363 nan 8.240 nan 0.000 0.545 269 G N 1.711 110.531 108.800 0.034 0.000 2.233 269 G HA2 -0.040 3.921 3.960 0.002 0.000 0.270 269 G HA3 -0.040 3.921 3.960 0.002 0.000 0.270 269 G C 1.104 176.014 174.900 0.018 0.000 1.011 269 G CA 0.529 45.642 45.100 0.023 0.000 0.762 269 G HN 1.595 nan 8.290 nan 0.000 0.511 270 G N -0.968 107.841 108.800 0.015 0.000 2.221 270 G HA2 -0.221 3.740 3.960 0.002 0.000 0.265 270 G HA3 -0.221 3.740 3.960 0.002 0.000 0.265 270 G C 0.014 174.925 174.900 0.018 0.000 1.041 270 G CA 0.785 45.886 45.100 0.003 0.000 0.807 270 G HN 1.091 nan 8.290 nan 0.000 0.502 271 D N 0.311 120.735 120.400 0.041 0.000 2.316 271 D HA 0.435 5.076 4.640 0.002 0.000 0.245 271 D C 1.902 178.252 176.300 0.083 0.000 1.171 271 D CA 0.489 54.523 54.000 0.058 0.000 0.856 271 D CB 0.884 41.722 40.800 0.065 0.000 1.090 271 D HN 0.264 nan 8.370 nan 0.000 0.476 272 T N 1.306 115.903 114.554 0.072 0.000 2.851 272 T HA -0.026 4.325 4.350 0.002 0.000 0.262 272 T C 1.841 176.633 174.700 0.152 0.000 1.043 272 T CA 0.958 63.112 62.100 0.090 0.000 1.140 272 T CB -0.080 68.822 68.868 0.057 0.000 0.872 272 T HN 0.257 nan 8.240 nan 0.000 0.446 273 A N 1.769 124.664 122.820 0.125 0.000 1.933 273 A HA -0.005 4.316 4.320 0.002 0.000 0.218 273 A C 2.417 180.082 177.584 0.135 0.000 1.175 273 A CA 1.926 54.043 52.037 0.134 0.000 0.628 273 A CB -0.767 18.300 19.000 0.112 0.000 0.814 273 A HN 0.613 nan 8.150 nan 0.000 0.444 274 K N -1.737 118.738 120.400 0.125 0.000 2.025 274 K HA -0.185 4.136 4.320 0.002 0.000 0.207 274 K C 1.926 178.605 176.600 0.131 0.000 1.049 274 K CA 1.622 57.975 56.287 0.110 0.000 0.933 274 K CB -0.399 32.155 32.500 0.090 0.000 0.714 274 K HN 0.527 nan 8.250 nan 0.000 0.438 275 Y N 0.764 121.087 120.300 0.038 0.000 2.151 275 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 275 Y C 1.867 177.790 175.900 0.038 0.000 1.166 275 Y CA 1.785 59.905 58.100 0.034 0.000 1.163 275 Y CB -0.339 38.140 38.460 0.033 0.000 0.974 275 Y HN 0.157 nan 8.280 nan 0.000 0.511 276 A N -0.468 122.467 122.820 0.192 0.000 2.067 276 A HA -0.106 4.215 4.320 0.002 0.000 0.219 276 A C 2.155 179.753 177.584 0.024 0.000 1.158 276 A CA 1.580 53.678 52.037 0.102 0.000 0.661 276 A CB -0.829 18.263 19.000 0.154 0.000 0.801 276 A HN 0.618 nan 8.150 nan 0.000 0.452 277 L N -0.789 120.454 121.223 0.034 0.000 2.316 277 L HA 0.089 4.430 4.340 0.002 0.000 0.207 277 L C 1.983 178.844 176.870 -0.016 0.000 1.070 277 L CA 0.870 55.729 54.840 0.031 0.000 0.820 277 L CB -0.137 41.962 42.059 0.067 0.000 0.992 277 L HN 0.427 nan 8.230 nan 0.000 0.466 278 E N -0.612 119.560 120.200 -0.048 0.000 2.482 278 E HA -0.046 4.305 4.350 0.002 0.000 0.196 278 E C 0.529 177.051 176.600 -0.131 0.000 1.047 278 E CA 0.388 56.747 56.400 -0.069 0.000 0.869 278 E CB -0.066 29.603 29.700 -0.052 0.000 0.836 278 E HN 0.605 nan 8.360 nan 0.000 0.520 279 N N 0.621 119.197 118.700 -0.208 0.000 2.184 279 N HA 0.055 4.796 4.740 0.002 0.000 0.206 279 N C -0.154 175.275 175.510 -0.135 0.000 1.151 279 N CA 0.028 52.931 53.050 -0.244 0.000 0.878 279 N CB 0.799 38.983 38.487 -0.505 0.000 1.014 279 N HN -0.076 nan 8.380 nan 0.000 0.512 280 K N -0.204 120.146 120.400 -0.084 0.000 3.509 280 K HA -0.097 4.224 4.320 0.002 0.000 0.302 280 K C 1.002 177.598 176.600 -0.007 0.000 1.355 280 K CA 0.219 56.484 56.287 -0.037 0.000 0.953 280 K CB -1.942 30.534 32.500 -0.041 0.000 1.321 280 K HN 0.122 nan 8.250 nan 0.000 0.461 281 L N -0.984 120.239 121.223 -0.001 0.000 2.187 281 L HA -0.074 4.267 4.340 0.002 0.000 0.213 281 L C 1.234 178.170 176.870 0.111 0.000 1.100 281 L CA 1.019 55.905 54.840 0.076 0.000 0.765 281 L CB -0.328 41.727 42.059 -0.006 0.000 0.904 281 L HN 0.109 nan 8.230 nan 0.000 0.437 282 V N -1.167 118.789 119.914 0.070 0.000 3.102 282 V HA 0.216 4.337 4.120 0.002 0.000 0.312 282 V C -0.233 175.912 176.094 0.085 0.000 1.135 282 V CA -0.562 61.798 62.300 0.099 0.000 1.022 282 V CB 2.525 34.440 31.823 0.154 0.000 1.056 282 V HN 0.009 nan 8.190 nan 0.000 0.436 283 D N 1.784 122.241 120.400 0.095 0.000 2.414 283 D HA 0.345 4.986 4.640 0.002 0.000 0.237 283 D C 0.244 176.680 176.300 0.227 0.000 0.975 283 D CA 1.153 55.210 54.000 0.095 0.000 0.917 283 D CB 0.907 41.697 40.800 -0.017 0.000 1.061 283 D HN 0.642 nan 8.370 nan 0.000 0.480 284 A N 0.366 123.450 122.820 0.441 0.000 2.515 284 A HA 0.642 4.963 4.320 0.002 0.000 0.296 284 A C -1.198 176.625 177.584 0.398 0.000 1.094 284 A CA -0.595 51.704 52.037 0.437 0.000 0.718 284 A CB 1.229 20.496 19.000 0.445 0.000 1.307 284 A HN 0.069 nan 8.150 nan 0.000 0.408 285 L N 0.972 122.314 121.223 0.198 0.000 2.276 285 L HA 0.722 5.063 4.340 0.002 0.000 0.286 285 L C 0.284 177.178 176.870 0.039 0.000 1.061 285 L CA -0.198 54.724 54.840 0.136 0.000 0.807 285 L CB 1.344 43.465 42.059 0.103 0.000 1.177 285 L HN 0.881 nan 8.230 nan 0.000 0.429 286 A N 2.072 124.904 122.820 0.020 0.000 2.532 286 A HA 0.498 4.819 4.320 0.002 0.000 0.296 286 A C -0.337 177.223 177.584 -0.040 0.000 1.058 286 A CA -0.468 51.522 52.037 -0.079 0.000 0.729 286 A CB 1.730 20.563 19.000 -0.279 0.000 1.285 286 A HN 0.603 nan 8.150 nan 0.000 0.396 287 S N 0.904 116.578 115.700 -0.044 0.000 2.572 287 S HA 0.111 4.582 4.470 0.002 0.000 0.262 287 S C 1.667 176.257 174.600 -0.016 0.000 1.375 287 S CA 0.772 58.961 58.200 -0.019 0.000 0.996 287 S CB 0.701 63.889 63.200 -0.020 0.000 0.892 287 S HN 1.775 nan 8.310 nan 0.000 0.562 288 S N 1.651 117.358 115.700 0.011 0.000 2.423 288 S HA 0.027 4.498 4.470 0.002 0.000 0.231 288 S C 1.625 176.242 174.600 0.029 0.000 1.014 288 S CA 1.214 59.433 58.200 0.032 0.000 0.965 288 S CB -0.638 62.590 63.200 0.046 0.000 0.785 288 S HN 0.898 nan 8.310 nan 0.000 0.495 289 A N 0.639 123.468 122.820 0.015 0.000 2.197 289 A HA 0.275 4.596 4.320 0.002 0.000 0.210 289 A C 1.520 179.097 177.584 -0.012 0.000 1.180 289 A CA 0.428 52.481 52.037 0.027 0.000 0.846 289 A CB -0.090 18.934 19.000 0.040 0.000 0.884 289 A HN 0.724 nan 8.150 nan 0.000 0.487 290 E N -0.160 120.006 120.200 -0.056 0.000 2.478 290 E HA 0.164 4.515 4.350 0.002 0.000 0.194 290 E C 1.264 177.735 176.600 -0.215 0.000 1.045 290 E CA 0.173 56.506 56.400 -0.112 0.000 0.868 290 E CB -0.148 29.485 29.700 -0.112 0.000 0.885 290 E HN 0.598 nan 8.360 nan 0.000 0.505 291 I N 1.520 121.968 120.570 -0.203 0.000 2.277 291 I HA -0.176 3.995 4.170 0.002 0.000 0.243 291 I C 2.587 178.603 176.117 -0.169 0.000 1.094 291 I CA 0.914 62.040 61.300 -0.290 0.000 1.393 291 I CB -0.019 37.915 38.000 -0.110 0.000 1.078 291 I HN 0.127 nan 8.210 nan 0.000 0.417 292 E N 1.162 121.340 120.200 -0.036 0.000 2.219 292 E HA -0.327 4.024 4.350 0.002 0.000 0.198 292 E C 1.986 178.617 176.600 0.052 0.000 0.998 292 E CA 1.457 57.897 56.400 0.067 0.000 0.818 292 E CB 0.140 29.930 29.700 0.150 0.000 0.741 292 E HN 0.280 nan 8.360 nan 0.000 0.477 293 K N 0.345 120.729 120.400 -0.026 0.000 1.963 293 K HA -0.124 4.197 4.320 0.002 0.000 0.216 293 K C 1.996 178.555 176.600 -0.069 0.000 1.045 293 K CA 1.567 57.832 56.287 -0.038 0.000 0.954 293 K CB -0.454 32.000 32.500 -0.078 0.000 0.732 293 K HN 0.087 nan 8.250 nan 0.000 0.442 294 A N 1.002 123.717 122.820 -0.176 0.000 1.997 294 A HA -0.192 4.129 4.320 0.002 0.000 0.221 294 A C 2.215 179.743 177.584 -0.094 0.000 1.172 294 A CA 1.887 53.827 52.037 -0.162 0.000 0.645 294 A CB -0.897 17.888 19.000 -0.357 0.000 0.813 294 A HN 0.417 nan 8.150 nan 0.000 0.454 295 L N -0.504 120.636 121.223 -0.139 0.000 2.109 295 L HA -0.135 4.206 4.340 0.002 0.000 0.207 295 L C 3.001 179.869 176.870 -0.003 0.000 1.086 295 L CA 1.832 56.552 54.840 -0.200 0.000 0.760 295 L CB -0.956 40.695 42.059 -0.680 0.000 0.910 295 L HN 0.690 nan 8.230 nan 0.000 0.437 296 T N -2.867 111.750 114.554 0.104 0.000 2.951 296 T HA -0.165 4.187 4.350 0.002 0.000 0.268 296 T C 1.739 176.542 174.700 0.172 0.000 1.073 296 T CA 0.794 63.059 62.100 0.275 0.000 1.134 296 T CB 0.031 69.147 68.868 0.414 0.000 0.884 296 T HN 0.063 nan 8.240 nan 0.000 0.479 297 K N 1.343 121.786 120.400 0.073 0.000 1.969 297 K HA -0.172 4.150 4.320 0.002 0.000 0.223 297 K C 2.342 178.942 176.600 0.000 0.000 1.048 297 K CA 1.960 58.265 56.287 0.030 0.000 0.983 297 K CB -0.571 31.929 32.500 -0.000 0.000 0.738 297 K HN 0.294 nan 8.250 nan 0.000 0.446 298 E N -0.455 119.690 120.200 -0.092 0.000 2.082 298 E HA -0.224 4.127 4.350 0.002 0.000 0.215 298 E C 1.549 177.945 176.600 -0.340 0.000 1.048 298 E CA 2.473 58.680 56.400 -0.321 0.000 0.869 298 E CB -0.258 29.036 29.700 -0.676 0.000 0.773 298 E HN 0.434 nan 8.360 nan 0.000 0.466 299 F N -0.973 119.034 119.950 0.095 0.000 2.695 299 F HA 0.399 4.927 4.527 0.002 0.000 0.303 299 F C 1.217 177.115 175.800 0.164 0.000 1.091 299 F CA 0.303 58.390 58.000 0.146 0.000 1.300 299 F CB 0.715 39.836 39.000 0.202 0.000 1.071 299 F HN 0.292 nan 8.300 nan 0.000 0.578 300 G N 0.311 109.285 108.800 0.291 0.000 2.615 300 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 300 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 300 G C -1.395 173.737 174.900 0.387 0.000 1.339 300 G CA -0.402 44.867 45.100 0.280 0.000 0.884 300 G HN 0.307 nan 8.290 nan 0.000 0.559 301 W N 0.986 122.368 121.300 0.137 0.000 2.957 301 W HA 0.671 5.332 4.660 0.002 0.000 0.336 301 W C -0.285 176.286 176.519 0.087 0.000 1.087 301 W CA -0.110 57.307 57.345 0.120 0.000 1.235 301 W CB 1.875 31.389 29.460 0.089 0.000 1.399 301 W HN 1.035 nan 8.180 nan 0.000 0.480 302 S N 3.814 119.217 115.700 -0.495 0.000 2.541 302 S HA 0.253 4.724 4.470 0.002 0.000 0.283 302 S C 0.674 174.923 174.600 -0.585 0.000 1.196 302 S CA -0.251 57.718 58.200 -0.385 0.000 1.062 302 S CB 1.791 64.810 63.200 -0.301 0.000 1.009 302 S HN 0.657 nan 8.310 nan 0.000 0.502 303 K N 1.956 122.289 120.400 -0.112 0.000 2.348 303 K HA 0.104 4.426 4.320 0.002 0.000 0.194 303 K C 1.501 178.092 176.600 -0.015 0.000 1.052 303 K CA 0.640 56.959 56.287 0.053 0.000 1.004 303 K CB -0.201 32.442 32.500 0.239 0.000 0.873 303 K HN 0.707 nan 8.250 nan 0.000 0.523 304 T N 1.078 115.604 114.554 -0.048 0.000 2.803 304 T HA -0.102 4.249 4.350 0.002 0.000 0.269 304 T C 0.687 175.329 174.700 -0.097 0.000 1.052 304 T CA 1.525 63.594 62.100 -0.052 0.000 1.136 304 T CB -0.088 68.753 68.868 -0.044 0.000 0.864 304 T HN 0.234 nan 8.240 nan 0.000 0.467 305 D N 0.225 120.514 120.400 -0.185 0.000 2.454 305 D HA 0.148 4.789 4.640 0.002 0.000 0.214 305 D C 0.233 176.347 176.300 -0.309 0.000 1.088 305 D CA 0.018 53.881 54.000 -0.229 0.000 0.855 305 D CB 0.137 40.774 40.800 -0.270 0.000 1.025 305 D HN 0.327 nan 8.370 nan 0.000 0.502 306 K N 1.021 121.161 120.400 -0.433 0.000 3.451 306 K HA -0.207 4.114 4.320 0.002 0.000 0.273 306 K C -0.391 175.729 176.600 -0.801 0.000 0.944 306 K CA 0.343 56.334 56.287 -0.493 0.000 0.734 306 K CB -1.256 31.257 32.500 0.023 0.000 1.437 306 K HN 0.099 nan 8.250 nan 0.000 0.454 307 N N -0.230 117.673 118.700 -1.329 0.000 3.521 307 N HA 0.088 4.829 4.740 0.002 0.000 0.228 307 N C -1.233 173.862 175.510 -0.692 0.000 1.328 307 N CA -1.042 51.514 53.050 -0.823 0.000 0.907 307 N CB 0.631 38.852 38.487 -0.443 0.000 1.487 307 N HN 0.199 nan 8.380 nan 0.000 0.503 308 Y N 0.827 120.991 120.300 -0.227 0.000 2.903 308 Y HA 0.188 4.739 4.550 0.002 0.000 0.338 308 Y C 0.769 176.616 175.900 -0.088 0.000 1.265 308 Y CA -0.326 57.754 58.100 -0.033 0.000 1.532 308 Y CB 0.288 38.818 38.460 0.116 0.000 1.293 308 Y HN 0.189 nan 8.280 nan 0.000 0.609 309 R N 2.809 123.375 120.500 0.111 0.000 2.585 309 R HA 0.467 4.808 4.340 0.002 0.000 0.275 309 R C -0.370 175.908 176.300 -0.036 0.000 1.018 309 R CA 0.793 56.901 56.100 0.014 0.000 1.072 309 R CB 0.015 30.385 30.300 0.117 0.000 0.953 309 R HN 0.973 nan 8.270 nan 0.000 0.419 310 A N 2.587 125.324 122.820 -0.138 0.000 2.519 310 A HA 0.463 4.784 4.320 0.002 0.000 0.298 310 A C -1.595 175.905 177.584 -0.140 0.000 0.963 310 A CA -0.787 51.148 52.037 -0.171 0.000 0.624 310 A CB 1.069 19.875 19.000 -0.323 0.000 1.356 310 A HN 0.675 nan 8.150 nan 0.000 0.441 311 I N 0.627 121.142 120.570 -0.092 0.000 2.722 311 I HA 0.596 4.768 4.170 0.002 0.000 0.292 311 I C -0.161 175.947 176.117 -0.016 0.000 1.267 311 I CA -0.195 61.087 61.300 -0.030 0.000 1.036 311 I CB 2.038 40.066 38.000 0.046 0.000 1.281 311 I HN 1.029 nan 8.210 nan 0.000 0.423 312 S N 4.808 120.522 115.700 0.023 0.000 2.601 312 S HA 0.134 4.605 4.470 0.002 0.000 0.271 312 S C 0.882 175.527 174.600 0.075 0.000 1.305 312 S CA 0.030 58.272 58.200 0.070 0.000 1.022 312 S CB 0.755 64.046 63.200 0.152 0.000 0.940 312 S HN 0.669 nan 8.310 nan 0.000 0.525 313 Y N 4.549 124.793 120.300 -0.094 0.000 2.139 313 Y HA -0.258 4.293 4.550 0.002 0.000 0.282 313 Y C 1.303 177.128 175.900 -0.125 0.000 1.179 313 Y CA 2.178 60.166 58.100 -0.187 0.000 1.161 313 Y CB -0.780 37.443 38.460 -0.395 0.000 0.970 313 Y HN 0.859 nan 8.280 nan 0.000 0.511 314 Y N 0.284 120.528 120.300 -0.093 0.000 2.421 314 Y HA -0.169 4.382 4.550 0.002 0.000 0.292 314 Y C 2.184 177.993 175.900 -0.152 0.000 1.136 314 Y CA 1.500 59.489 58.100 -0.184 0.000 1.255 314 Y CB -0.284 38.174 38.460 -0.003 0.000 0.991 314 Y HN 0.245 nan 8.280 nan 0.000 0.552 315 D N -1.907 118.519 120.400 0.043 0.000 2.277 315 D HA -0.101 4.540 4.640 0.002 0.000 0.209 315 D C -0.028 176.280 176.300 0.014 0.000 0.970 315 D CA 0.247 54.263 54.000 0.028 0.000 0.874 315 D CB -0.237 40.590 40.800 0.045 0.000 0.982 315 D HN 0.216 nan 8.370 nan 0.000 0.504 316 Y N 2.462 122.695 120.300 -0.112 0.000 2.697 316 Y HA 0.226 4.777 4.550 0.002 0.000 0.349 316 Y C 0.206 176.045 175.900 -0.102 0.000 1.120 316 Y CA -0.985 57.061 58.100 -0.090 0.000 1.468 316 Y CB 0.071 38.486 38.460 -0.074 0.000 1.182 316 Y HN -0.140 nan 8.280 nan 0.000 0.525 317 A N 7.748 130.337 122.820 -0.384 0.000 2.526 317 A HA 0.099 4.421 4.320 0.002 0.000 0.287 317 A C -0.198 177.163 177.584 -0.371 0.000 1.232 317 A CA -0.401 51.446 52.037 -0.317 0.000 0.900 317 A CB -0.961 17.894 19.000 -0.241 0.000 1.077 317 A HN 0.829 nan 8.150 nan 0.000 0.535 318 L N 3.086 124.201 121.223 -0.180 0.000 2.565 318 L HA 0.126 4.467 4.340 0.002 0.000 0.275 318 L C 0.707 177.544 176.870 -0.055 0.000 1.137 318 L CA 0.441 55.245 54.840 -0.061 0.000 0.915 318 L CB -0.149 41.929 42.059 0.032 0.000 1.232 318 L HN 0.628 nan 8.230 nan 0.000 0.473 319 K N 2.644 123.009 120.400 -0.059 0.000 2.414 319 K HA 0.121 4.442 4.320 0.002 0.000 0.272 319 K C -0.228 176.369 176.600 -0.005 0.000 0.993 319 K CA 0.246 56.506 56.287 -0.044 0.000 0.964 319 K CB 0.431 32.907 32.500 -0.040 0.000 0.925 319 K HN 0.767 nan 8.250 nan 0.000 0.487 320 T N 2.984 117.532 114.554 -0.009 0.000 2.729 320 T HA 0.284 4.635 4.350 0.002 0.000 0.296 320 T C -2.176 172.527 174.700 0.005 0.000 0.928 320 T CA -1.772 60.334 62.100 0.009 0.000 1.045 320 T CB 0.655 69.525 68.868 0.003 0.000 0.902 320 T HN 0.394 nan 8.240 nan 0.000 0.500 321 P HA 0.308 nan 4.420 nan 0.000 0.266 321 P C -0.021 177.258 177.300 -0.035 0.000 1.193 321 P CA -0.319 62.801 63.100 0.033 0.000 0.770 321 P CB 0.146 31.910 31.700 0.107 0.000 0.836 322 A N 2.112 124.893 122.820 -0.066 0.000 2.498 322 A HA 0.068 4.390 4.320 0.002 0.000 0.239 322 A C 0.268 177.651 177.584 -0.334 0.000 1.068 322 A CA -0.126 51.819 52.037 -0.152 0.000 0.766 322 A CB -0.128 18.807 19.000 -0.109 0.000 1.003 322 A HN 0.490 nan 8.150 nan 0.000 0.497 323 D N 2.306 122.414 120.400 -0.486 0.000 2.359 323 D HA 0.175 4.816 4.640 0.002 0.000 0.250 323 D C 1.233 177.132 176.300 -0.668 0.000 1.264 323 D CA 0.381 53.826 54.000 -0.924 0.000 0.911 323 D CB 0.793 41.161 40.800 -0.719 0.000 1.056 323 D HN 0.551 nan 8.370 nan 0.000 0.499 324 T N 1.567 115.685 114.554 -0.726 0.000 2.684 324 T HA -0.045 4.306 4.350 0.002 0.000 0.267 324 T C 1.167 175.771 174.700 -0.160 0.000 1.036 324 T CA 1.120 63.088 62.100 -0.219 0.000 1.148 324 T CB -0.316 68.635 68.868 0.139 0.000 0.863 324 T HN 0.727 nan 8.240 nan 0.000 0.436 325 G N 2.419 111.117 108.800 -0.170 0.000 2.462 325 G HA2 -0.053 3.908 3.960 0.002 0.000 0.283 325 G HA3 -0.053 3.908 3.960 0.002 0.000 0.283 325 G C -0.928 174.158 174.900 0.310 0.000 1.043 325 G CA 0.019 45.230 45.100 0.186 0.000 1.300 325 G HN 0.488 nan 8.290 nan 0.000 0.518 326 D N -0.909 119.851 120.400 0.600 0.000 2.590 326 D HA 0.327 4.968 4.640 0.002 0.000 0.121 326 D C 0.019 176.433 176.300 0.189 0.000 0.991 326 D CA 0.392 54.575 54.000 0.306 0.000 1.462 326 D CB -0.102 40.794 40.800 0.160 0.000 2.533 326 D HN 0.957 nan 8.370 nan 0.000 0.758 327 S N 0.425 116.081 115.700 -0.073 0.000 2.677 327 S HA 0.882 5.353 4.470 0.002 0.000 0.304 327 S C -0.233 174.189 174.600 -0.297 0.000 1.108 327 S CA -0.798 57.108 58.200 -0.491 0.000 0.944 327 S CB 1.900 64.315 63.200 -1.309 0.000 1.127 327 S HN 0.275 nan 8.310 nan 0.000 0.511 328 I N 1.307 121.688 120.570 -0.316 0.000 2.362 328 I HA 0.487 4.658 4.170 0.002 0.000 0.289 328 I C 0.750 176.685 176.117 -0.302 0.000 0.994 328 I CA -0.621 60.539 61.300 -0.235 0.000 1.158 328 I CB 1.582 39.479 38.000 -0.172 0.000 1.315 328 I HN 0.917 nan 8.210 nan 0.000 0.451 329 G N 5.593 114.277 108.800 -0.192 0.000 2.380 329 G HA2 0.465 4.426 3.960 0.002 0.000 0.262 329 G HA3 0.465 4.426 3.960 0.002 0.000 0.262 329 G C -0.511 174.317 174.900 -0.121 0.000 1.243 329 G CA -0.212 44.843 45.100 -0.076 0.000 0.865 329 G HN 0.369 nan 8.290 nan 0.000 0.513 330 V N 3.532 123.367 119.914 -0.133 0.000 2.313 330 V HA 0.265 4.386 4.120 0.002 0.000 0.278 330 V C -0.003 175.983 176.094 -0.179 0.000 1.017 330 V CA -0.623 61.523 62.300 -0.258 0.000 0.823 330 V CB 1.233 32.824 31.823 -0.387 0.000 1.010 330 V HN 0.505 nan 8.190 nan 0.000 0.443 331 V N 5.568 125.348 119.914 -0.224 0.000 2.427 331 V HA 0.510 4.631 4.120 0.002 0.000 0.286 331 V C -0.338 175.556 176.094 -0.332 0.000 1.034 331 V CA -0.511 61.691 62.300 -0.163 0.000 0.893 331 V CB 1.600 33.344 31.823 -0.131 0.000 0.982 331 V HN 0.631 nan 8.190 nan 0.000 0.452 332 F N 2.561 122.543 119.950 0.052 0.000 2.404 332 F HA 0.667 5.195 4.527 0.002 0.000 0.339 332 F C 0.587 176.411 175.800 0.039 0.000 1.105 332 F CA -0.417 57.614 58.000 0.052 0.000 1.087 332 F CB 1.532 40.570 39.000 0.064 0.000 1.143 332 F HN 0.515 nan 8.300 nan 0.000 0.491 333 A N 3.239 126.188 122.820 0.215 0.000 2.709 333 A HA 0.421 4.742 4.320 0.002 0.000 0.332 333 A C -0.901 176.773 177.584 0.150 0.000 1.241 333 A CA -0.562 51.559 52.037 0.140 0.000 0.782 333 A CB -0.075 18.977 19.000 0.086 0.000 1.109 333 A HN 0.613 nan 8.150 nan 0.000 0.472 334 N N 1.401 120.187 118.700 0.144 0.000 2.511 334 N HA 0.601 5.342 4.740 0.002 0.000 0.249 334 N C 0.465 176.014 175.510 0.065 0.000 0.971 334 N CA 1.270 54.386 53.050 0.111 0.000 0.938 334 N CB 1.155 39.701 38.487 0.099 0.000 1.131 334 N HN 1.264 nan 8.380 nan 0.000 0.505 335 G N 1.618 110.451 108.800 0.054 0.000 2.472 335 G HA2 0.183 4.144 3.960 0.002 0.000 0.205 335 G HA3 0.183 4.144 3.960 0.002 0.000 0.205 335 G C -0.894 174.026 174.900 0.033 0.000 1.270 335 G CA -0.384 44.737 45.100 0.036 0.000 0.974 335 G HN 0.802 nan 8.290 nan 0.000 0.542 336 A N -0.257 122.577 122.820 0.024 0.000 2.316 336 A HA 0.720 5.041 4.320 0.002 0.000 0.284 336 A C 0.770 178.358 177.584 0.006 0.000 1.115 336 A CA -0.287 51.761 52.037 0.019 0.000 0.812 336 A CB 0.205 19.215 19.000 0.018 0.000 1.064 336 A HN 1.095 nan 8.150 nan 0.000 0.489 340 G N 0.972 109.751 108.800 -0.035 0.000 2.873 340 G HA2 0.192 4.153 3.960 0.002 0.000 0.170 340 G HA3 0.192 4.153 3.960 0.002 0.000 0.170 340 G C 0.408 175.295 174.900 -0.023 0.000 1.608 340 G CA -0.070 45.013 45.100 -0.028 0.000 1.084 340 G HN -0.123 nan 8.290 nan 0.000 0.563 341 E N 0.782 120.972 120.200 -0.016 0.000 2.408 341 E HA 0.056 4.407 4.350 0.002 0.000 0.259 341 E C 0.172 176.769 176.600 -0.006 0.000 1.110 341 E CA -0.167 56.227 56.400 -0.009 0.000 0.929 341 E CB 0.839 30.536 29.700 -0.005 0.000 0.971 341 E HN 0.554 nan 8.360 nan 0.000 0.438 342 E N 1.380 121.581 120.200 0.001 0.000 2.491 342 E HA -0.017 4.334 4.350 0.002 0.000 0.250 342 E C -0.854 175.749 176.600 0.005 0.000 1.061 342 E CA 0.115 56.519 56.400 0.006 0.000 0.942 342 E CB 0.111 29.821 29.700 0.017 0.000 0.957 342 E HN 0.404 nan 8.360 nan 0.000 0.480 343 T N 1.827 116.382 114.554 0.002 0.000 2.881 343 T HA 0.447 4.798 4.350 0.002 0.000 0.290 343 T C 0.098 174.800 174.700 0.003 0.000 1.000 343 T CA -0.527 61.575 62.100 0.003 0.000 0.978 343 T CB 2.013 70.881 68.868 -0.000 0.000 0.997 343 T HN 0.749 nan 8.240 nan 0.000 0.443 344 Q N 1.652 121.455 119.800 0.005 0.000 7.828 344 Q HA 0.023 4.364 4.340 0.002 0.000 0.365 344 Q C 0.590 176.594 176.000 0.006 0.000 1.029 344 Q CA 0.546 56.352 55.803 0.005 0.000 0.542 344 Q CB -1.481 27.259 28.738 0.004 0.000 0.272 344 Q HN 1.114 nan 8.270 nan 0.000 0.887 345 G N 1.066 109.870 108.800 0.007 0.000 4.885 345 G HA2 0.535 4.496 3.960 0.002 0.000 0.263 345 G HA3 0.535 4.496 3.960 0.002 0.000 0.263 345 G C -1.001 173.906 174.900 0.013 0.000 1.168 345 G CA -0.007 45.098 45.100 0.008 0.000 0.906 345 G HN 0.180 nan 8.290 nan 0.000 0.575 346 N N -0.703 118.005 118.700 0.013 0.000 2.380 346 N HA 0.544 5.286 4.740 0.002 0.000 0.290 346 N C -0.932 174.588 175.510 0.018 0.000 1.236 346 N CA -0.889 52.170 53.050 0.014 0.000 0.780 346 N CB 2.920 41.411 38.487 0.007 0.000 1.438 346 N HN -0.129 nan 8.380 nan 0.000 0.491 347 V N 0.949 120.873 119.914 0.017 0.000 2.432 347 V HA 0.349 4.470 4.120 0.002 0.000 0.271 347 V C 0.714 176.808 176.094 0.000 0.000 1.046 347 V CA -0.512 61.799 62.300 0.018 0.000 0.945 347 V CB 0.803 32.639 31.823 0.021 0.000 0.992 347 V HN 0.795 nan 8.190 nan 0.000 0.471 348 G N 3.563 112.363 108.800 0.001 0.000 2.391 348 G HA2 0.427 4.388 3.960 0.002 0.000 0.305 348 G HA3 0.427 4.388 3.960 0.002 0.000 0.305 348 G C 1.103 175.992 174.900 -0.019 0.000 1.072 348 G CA 0.230 45.323 45.100 -0.011 0.000 1.016 348 G HN 0.990 nan 8.290 nan 0.000 0.418 349 G N 2.878 111.658 108.800 -0.034 0.000 2.783 349 G HA2 -0.381 3.580 3.960 0.002 0.000 0.225 349 G HA3 -0.381 3.580 3.960 0.002 0.000 0.225 349 G C 1.297 176.175 174.900 -0.037 0.000 1.191 349 G CA 1.514 46.587 45.100 -0.044 0.000 0.774 349 G HN 0.538 nan 8.290 nan 0.000 0.632 350 D N -0.399 119.981 120.400 -0.033 0.000 2.183 350 D HA -0.027 4.614 4.640 0.002 0.000 0.203 350 D C 2.747 179.031 176.300 -0.028 0.000 0.969 350 D CA 1.399 55.380 54.000 -0.031 0.000 0.842 350 D CB -0.569 40.214 40.800 -0.028 0.000 0.957 350 D HN 0.316 nan 8.370 nan 0.000 0.484 351 T N 0.492 115.034 114.554 -0.020 0.000 2.674 351 T HA -0.116 4.235 4.350 0.002 0.000 0.265 351 T C 2.067 176.751 174.700 -0.028 0.000 1.039 351 T CA 1.716 63.808 62.100 -0.014 0.000 1.150 351 T CB -0.523 68.347 68.868 0.003 0.000 0.864 351 T HN 0.132 nan 8.240 nan 0.000 0.427 352 T N 2.207 116.746 114.554 -0.025 0.000 2.652 352 T HA -0.082 4.269 4.350 0.002 0.000 0.267 352 T C 2.410 177.066 174.700 -0.074 0.000 1.039 352 T CA 1.316 63.392 62.100 -0.040 0.000 1.153 352 T CB -0.758 68.098 68.868 -0.019 0.000 0.863 352 T HN 0.427 nan 8.240 nan 0.000 0.428 353 A N 1.498 124.283 122.820 -0.059 0.000 1.958 353 A HA -0.060 4.261 4.320 0.002 0.000 0.221 353 A C 2.601 180.135 177.584 -0.083 0.000 1.178 353 A CA 2.220 54.218 52.037 -0.065 0.000 0.642 353 A CB -1.124 17.848 19.000 -0.047 0.000 0.816 353 A HN 0.557 nan 8.150 nan 0.000 0.453 354 A N -1.218 121.556 122.820 -0.076 0.000 1.897 354 A HA -0.141 4.180 4.320 0.002 0.000 0.215 354 A C 2.117 179.619 177.584 -0.137 0.000 1.181 354 A CA 1.562 53.552 52.037 -0.079 0.000 0.620 354 A CB -0.485 18.486 19.000 -0.048 0.000 0.821 354 A HN 0.648 nan 8.150 nan 0.000 0.443 355 Q N -0.219 119.467 119.800 -0.189 0.000 2.020 355 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 355 Q C 2.042 177.745 176.000 -0.495 0.000 0.982 355 Q CA 1.735 57.291 55.803 -0.411 0.000 0.838 355 Q CB -0.393 28.116 28.738 -0.382 0.000 0.899 355 Q HN 0.738 nan 8.270 nan 0.000 0.423 356 I N 0.402 120.786 120.570 -0.310 0.000 2.194 356 I HA -0.346 3.825 4.170 0.002 0.000 0.246 356 I C 2.625 178.633 176.117 -0.182 0.000 1.093 356 I CA 1.375 62.534 61.300 -0.235 0.000 1.355 356 I CB -0.481 37.434 38.000 -0.142 0.000 1.046 356 I HN 0.221 nan 8.210 nan 0.000 0.413 357 R N 1.123 121.536 120.500 -0.145 0.000 2.066 357 R HA -0.180 4.161 4.340 0.002 0.000 0.232 357 R C 1.963 178.211 176.300 -0.087 0.000 1.131 357 R CA 1.881 57.925 56.100 -0.094 0.000 0.955 357 R CB -0.164 30.094 30.300 -0.070 0.000 0.851 357 R HN 0.289 nan 8.270 nan 0.000 0.432 358 D N 0.501 120.833 120.400 -0.112 0.000 2.149 358 D HA -0.206 4.435 4.640 0.002 0.000 0.194 358 D C 1.721 178.005 176.300 -0.027 0.000 1.001 358 D CA 1.680 55.644 54.000 -0.060 0.000 0.849 358 D CB -0.323 40.450 40.800 -0.044 0.000 0.939 358 D HN 0.415 nan 8.370 nan 0.000 0.449 359 A N 1.085 123.837 122.820 -0.113 0.000 1.865 359 A HA -0.235 4.086 4.320 0.002 0.000 0.217 359 A C 2.206 179.781 177.584 -0.016 0.000 1.191 359 A CA 2.135 54.161 52.037 -0.018 0.000 0.623 359 A CB -0.673 18.277 19.000 -0.084 0.000 0.826 359 A HN 0.238 nan 8.150 nan 0.000 0.444 360 R N -0.362 120.111 120.500 -0.045 0.000 2.105 360 R HA -0.056 4.286 4.340 0.002 0.000 0.239 360 R C 1.655 177.946 176.300 -0.014 0.000 1.135 360 R CA 1.744 57.825 56.100 -0.032 0.000 0.967 360 R CB -0.350 29.926 30.300 -0.041 0.000 0.861 360 R HN 0.500 nan 8.270 nan 0.000 0.442 361 L N 0.465 121.682 121.223 -0.010 0.000 2.446 361 L HA 0.061 4.402 4.340 0.002 0.000 0.219 361 L C 0.384 177.264 176.870 0.016 0.000 1.116 361 L CA -0.045 54.796 54.840 0.002 0.000 0.844 361 L CB -0.138 41.921 42.059 0.000 0.000 0.970 361 L HN 0.232 nan 8.230 nan 0.000 0.457 362 D N 1.190 121.606 120.400 0.027 0.000 2.295 362 D HA 0.094 4.735 4.640 0.002 0.000 0.248 362 D C -1.618 174.702 176.300 0.033 0.000 1.154 362 D CA -2.246 51.779 54.000 0.042 0.000 0.857 362 D CB 1.695 42.536 40.800 0.068 0.000 1.117 362 D HN -0.089 nan 8.370 nan 0.000 0.468 363 P HA -0.066 nan 4.420 nan 0.000 0.226 363 P C 1.053 178.376 177.300 0.038 0.000 1.153 363 P CA 0.667 63.785 63.100 0.030 0.000 0.777 363 P CB 0.557 32.275 31.700 0.030 0.000 0.794 364 K N -0.245 120.188 120.400 0.055 0.000 2.097 364 K HA 0.018 4.339 4.320 0.002 0.000 0.205 364 K C 0.555 177.169 176.600 0.023 0.000 1.050 364 K CA 0.458 56.791 56.287 0.075 0.000 0.938 364 K CB -0.208 32.373 32.500 0.134 0.000 0.718 364 K HN -0.045 nan 8.250 nan 0.000 0.442 365 V N 2.526 122.434 119.914 -0.010 0.000 2.521 365 V HA -0.023 4.098 4.120 0.002 0.000 0.286 365 V C 0.818 176.890 176.094 -0.036 0.000 1.034 365 V CA 0.539 62.806 62.300 -0.056 0.000 1.045 365 V CB 1.295 33.099 31.823 -0.031 0.000 0.974 365 V HN 0.226 nan 8.190 nan 0.000 0.480 366 K N 3.169 123.538 120.400 -0.052 0.000 2.391 366 K HA 0.505 4.827 4.320 0.002 0.000 0.197 366 K C 0.223 176.794 176.600 -0.047 0.000 1.087 366 K CA 0.515 56.781 56.287 -0.036 0.000 1.012 366 K CB 1.425 33.912 32.500 -0.022 0.000 0.925 366 K HN 0.706 nan 8.250 nan 0.000 0.547 367 A N 0.812 123.591 122.820 -0.069 0.000 2.606 367 A HA 0.717 5.038 4.320 0.002 0.000 0.293 367 A C -1.380 176.148 177.584 -0.092 0.000 1.082 367 A CA -0.666 51.327 52.037 -0.074 0.000 0.685 367 A CB 1.167 20.120 19.000 -0.078 0.000 1.284 367 A HN 0.058 nan 8.150 nan 0.000 0.408 368 I N 1.038 121.555 120.570 -0.088 0.000 2.433 368 I HA 0.428 4.599 4.170 0.002 0.000 0.292 368 I C -0.761 175.285 176.117 -0.118 0.000 1.001 368 I CA -0.965 60.275 61.300 -0.100 0.000 1.119 368 I CB 2.088 40.039 38.000 -0.083 0.000 1.289 368 I HN 0.310 nan 8.210 nan 0.000 0.438 369 V N 7.042 126.862 119.914 -0.157 0.000 2.318 369 V HA 0.192 4.313 4.120 0.002 0.000 0.271 369 V C -0.095 175.916 176.094 -0.138 0.000 1.030 369 V CA -0.570 61.637 62.300 -0.155 0.000 0.844 369 V CB 1.299 32.987 31.823 -0.224 0.000 1.015 369 V HN 0.401 nan 8.190 nan 0.000 0.460 370 L N 6.540 127.706 121.223 -0.095 0.000 2.363 370 L HA 0.434 4.775 4.340 0.002 0.000 0.286 370 L C 0.357 177.196 176.870 -0.051 0.000 1.106 370 L CA -0.008 54.781 54.840 -0.086 0.000 0.859 370 L CB 0.351 42.378 42.059 -0.054 0.000 1.223 370 L HN 0.645 nan 8.230 nan 0.000 0.446 371 R N 4.158 124.595 120.500 -0.105 0.000 2.234 371 R HA 0.545 4.886 4.340 0.002 0.000 0.324 371 R C -1.563 174.781 176.300 0.073 0.000 1.054 371 R CA -0.255 55.846 56.100 0.001 0.000 0.912 371 R CB 0.684 30.920 30.300 -0.108 0.000 1.030 371 R HN 0.459 nan 8.270 nan 0.000 0.455 372 V N 5.297 125.278 119.914 0.111 0.000 2.448 372 V HA 0.408 4.529 4.120 0.002 0.000 0.295 372 V C -0.674 175.496 176.094 0.127 0.000 1.025 372 V CA -0.824 61.544 62.300 0.113 0.000 0.859 372 V CB 1.570 33.447 31.823 0.090 0.000 0.988 372 V HN 0.882 nan 8.190 nan 0.000 0.431 373 N N 2.630 121.405 118.700 0.125 0.000 2.675 373 N HA 0.393 5.134 4.740 0.002 0.000 0.254 373 N C -1.263 174.292 175.510 0.076 0.000 1.224 373 N CA 0.023 53.130 53.050 0.096 0.000 0.777 373 N CB 1.512 40.057 38.487 0.098 0.000 1.256 373 N HN 0.637 nan 8.380 nan 0.000 0.531 374 S N 2.563 118.304 115.700 0.068 0.000 2.572 374 S HA 0.554 5.025 4.470 0.002 0.000 0.274 374 S C -2.295 172.338 174.600 0.055 0.000 1.150 374 S CA -1.188 57.049 58.200 0.061 0.000 0.944 374 S CB 1.400 64.642 63.200 0.070 0.000 1.071 374 S HN 0.284 nan 8.310 nan 0.000 0.479 375 P HA 0.282 nan 4.420 nan 0.000 0.229 375 P C 0.951 178.295 177.300 0.073 0.000 1.160 375 P CA 1.311 64.435 63.100 0.039 0.000 0.777 375 P CB -0.081 31.637 31.700 0.030 0.000 0.814 376 G N -2.086 106.759 108.800 0.075 0.000 2.250 376 G HA2 0.368 4.329 3.960 0.002 0.000 0.189 376 G HA3 0.368 4.329 3.960 0.002 0.000 0.189 376 G C -0.097 174.824 174.900 0.035 0.000 1.298 376 G CA 0.040 45.189 45.100 0.082 0.000 1.246 376 G HN 0.547 nan 8.290 nan 0.000 0.513 377 G N -1.324 107.487 108.800 0.018 0.000 2.236 377 G HA2 0.449 4.410 3.960 0.002 0.000 0.231 377 G HA3 0.449 4.410 3.960 0.002 0.000 0.231 377 G C 0.401 175.232 174.900 -0.116 0.000 1.334 377 G CA 1.024 46.105 45.100 -0.032 0.000 1.137 377 G HN 2.329 nan 8.290 nan 0.000 0.482 378 S N -0.132 115.484 115.700 -0.140 0.000 2.546 378 S HA 0.256 4.727 4.470 0.002 0.000 0.290 378 S C 1.731 176.143 174.600 -0.312 0.000 1.262 378 S CA 0.565 58.645 58.200 -0.200 0.000 1.083 378 S CB 1.029 64.133 63.200 -0.160 0.000 0.859 378 S HN 1.566 nan 8.310 nan 0.000 0.495 379 V N 5.009 124.687 119.914 -0.393 0.000 2.332 379 V HA -0.173 3.948 4.120 0.002 0.000 0.248 379 V C 2.754 178.484 176.094 -0.607 0.000 1.055 379 V CA 2.600 64.509 62.300 -0.650 0.000 1.038 379 V CB -1.101 30.373 31.823 -0.582 0.000 0.651 379 V HN 1.106 nan 8.190 nan 0.000 0.450 380 T N -2.373 111.967 114.554 -0.356 0.000 2.942 380 T HA 0.024 4.375 4.350 0.002 0.000 0.265 380 T C 1.846 176.422 174.700 -0.207 0.000 1.062 380 T CA 1.155 63.108 62.100 -0.246 0.000 1.139 380 T CB -0.247 68.525 68.868 -0.160 0.000 0.883 380 T HN 0.442 nan 8.240 nan 0.000 0.468 381 A N 1.775 124.471 122.820 -0.208 0.000 1.897 381 A HA 0.075 4.397 4.320 0.002 0.000 0.215 381 A C 2.686 180.167 177.584 -0.172 0.000 1.181 381 A CA 1.626 53.571 52.037 -0.152 0.000 0.620 381 A CB -1.063 17.860 19.000 -0.127 0.000 0.821 381 A HN 0.509 nan 8.150 nan 0.000 0.443 382 S N -0.230 115.297 115.700 -0.289 0.000 2.365 382 S HA -0.228 4.243 4.470 0.002 0.000 0.225 382 S C 2.001 176.480 174.600 -0.202 0.000 1.039 382 S CA 1.863 59.857 58.200 -0.342 0.000 1.033 382 S CB -0.312 62.438 63.200 -0.751 0.000 0.887 382 S HN 0.725 nan 8.310 nan 0.000 0.447 383 E N 1.148 121.202 120.200 -0.243 0.000 2.106 383 E HA -0.072 4.279 4.350 0.002 0.000 0.192 383 E C 1.874 178.498 176.600 0.039 0.000 0.984 383 E CA 0.883 57.327 56.400 0.073 0.000 0.806 383 E CB -0.415 29.335 29.700 0.083 0.000 0.750 383 E HN 0.240 nan 8.360 nan 0.000 0.458 384 V N 0.745 120.641 119.914 -0.031 0.000 2.324 384 V HA -0.278 3.843 4.120 0.002 0.000 0.250 384 V C 2.360 178.446 176.094 -0.014 0.000 1.060 384 V CA 1.922 64.207 62.300 -0.025 0.000 1.042 384 V CB -0.422 31.374 31.823 -0.046 0.000 0.650 384 V HN 0.345 nan 8.190 nan 0.000 0.450 385 I N -0.740 119.821 120.570 -0.014 0.000 2.233 385 I HA -0.197 3.974 4.170 0.002 0.000 0.243 385 I C 2.745 178.870 176.117 0.013 0.000 1.093 385 I CA 1.478 62.773 61.300 -0.009 0.000 1.380 385 I CB -0.379 37.614 38.000 -0.010 0.000 1.067 385 I HN 0.198 nan 8.210 nan 0.000 0.413 386 R N 1.193 121.731 120.500 0.063 0.000 2.091 386 R HA -0.191 4.150 4.340 0.002 0.000 0.238 386 R C 2.258 178.573 176.300 0.025 0.000 1.136 386 R CA 1.729 57.871 56.100 0.071 0.000 0.959 386 R CB -0.212 30.192 30.300 0.172 0.000 0.856 386 R HN 0.358 nan 8.270 nan 0.000 0.437 387 A N 0.463 123.302 122.820 0.031 0.000 1.968 387 A HA -0.095 4.226 4.320 0.002 0.000 0.217 387 A C 1.913 179.490 177.584 -0.011 0.000 1.169 387 A CA 1.059 53.102 52.037 0.009 0.000 0.638 387 A CB -0.246 18.763 19.000 0.016 0.000 0.812 387 A HN 0.274 nan 8.150 nan 0.000 0.446 388 E N -0.369 119.820 120.200 -0.018 0.000 2.107 388 E HA -0.093 4.258 4.350 0.002 0.000 0.191 388 E C 1.858 178.434 176.600 -0.040 0.000 0.982 388 E CA 0.672 57.052 56.400 -0.033 0.000 0.809 388 E CB -0.342 29.331 29.700 -0.045 0.000 0.756 388 E HN 0.449 nan 8.360 nan 0.000 0.459 389 L N 0.490 121.691 121.223 -0.037 0.000 2.005 389 L HA -0.048 4.293 4.340 0.002 0.000 0.207 389 L C 2.222 179.068 176.870 -0.040 0.000 1.072 389 L CA 1.947 56.760 54.840 -0.044 0.000 0.744 389 L CB -0.992 41.043 42.059 -0.040 0.000 0.895 389 L HN 0.092 nan 8.230 nan 0.000 0.433 390 A N -0.460 122.339 122.820 -0.036 0.000 1.915 390 A HA -0.318 4.003 4.320 0.002 0.000 0.220 390 A C 2.461 180.026 177.584 -0.032 0.000 1.198 390 A CA 2.486 54.501 52.037 -0.037 0.000 0.647 390 A CB -1.332 17.647 19.000 -0.035 0.000 0.825 390 A HN 0.567 nan 8.150 nan 0.000 0.456 391 A N -0.345 122.457 122.820 -0.030 0.000 1.873 391 A HA 0.059 4.380 4.320 0.002 0.000 0.218 391 A C 2.582 180.148 177.584 -0.029 0.000 1.193 391 A CA 2.718 54.739 52.037 -0.027 0.000 0.629 391 A CB -1.252 17.732 19.000 -0.027 0.000 0.826 391 A HN 1.292 nan 8.150 nan 0.000 0.447 392 A N -0.525 122.273 122.820 -0.036 0.000 1.883 392 A HA -0.218 4.103 4.320 0.002 0.000 0.217 392 A C 2.269 179.833 177.584 -0.032 0.000 1.186 392 A CA 2.057 54.071 52.037 -0.038 0.000 0.624 392 A CB -0.539 18.432 19.000 -0.049 0.000 0.822 392 A HN 0.586 nan 8.150 nan 0.000 0.444 393 R N -0.502 119.978 120.500 -0.033 0.000 2.070 393 R HA -0.090 4.251 4.340 0.002 0.000 0.233 393 R C 2.296 178.583 176.300 -0.023 0.000 1.137 393 R CA 1.529 57.612 56.100 -0.028 0.000 0.945 393 R CB -0.473 29.809 30.300 -0.029 0.000 0.845 393 R HN 0.427 nan 8.270 nan 0.000 0.430 394 A N 0.420 123.226 122.820 -0.023 0.000 2.076 394 A HA -0.069 4.252 4.320 0.002 0.000 0.220 394 A C 1.979 179.553 177.584 -0.016 0.000 1.160 394 A CA 1.568 53.594 52.037 -0.018 0.000 0.653 394 A CB -0.535 18.454 19.000 -0.019 0.000 0.801 394 A HN 0.516 nan 8.150 nan 0.000 0.455 395 A N -1.215 121.594 122.820 -0.018 0.000 2.291 395 A HA 0.430 4.751 4.320 0.002 0.000 0.220 395 A C 1.633 179.209 177.584 -0.014 0.000 1.262 395 A CA 0.921 52.949 52.037 -0.015 0.000 0.867 395 A CB -1.345 17.645 19.000 -0.017 0.000 0.888 395 A HN 1.831 nan 8.150 nan 0.000 0.487 396 G N -0.293 108.498 108.800 -0.015 0.000 2.203 396 G HA2 -0.296 3.665 3.960 0.002 0.000 0.263 396 G HA3 -0.296 3.665 3.960 0.002 0.000 0.263 396 G C 0.143 175.032 174.900 -0.018 0.000 1.012 396 G CA 0.806 45.898 45.100 -0.014 0.000 0.749 396 G HN 0.589 nan 8.290 nan 0.000 0.512 397 K N 1.005 121.392 120.400 -0.022 0.000 2.281 397 K HA 0.420 4.741 4.320 0.002 0.000 0.272 397 K C -2.378 174.203 176.600 -0.033 0.000 1.048 397 K CA -2.040 54.230 56.287 -0.029 0.000 0.898 397 K CB 1.511 33.992 32.500 -0.032 0.000 1.128 397 K HN 0.041 nan 8.250 nan 0.000 0.460 398 P HA 0.007 nan 4.420 nan 0.000 0.268 398 P C -0.983 176.292 177.300 -0.043 0.000 1.205 398 P CA -0.346 62.733 63.100 -0.034 0.000 0.771 398 P CB 0.757 32.434 31.700 -0.039 0.000 0.858 399 V N 4.251 124.145 119.914 -0.033 0.000 2.444 399 V HA 0.353 4.475 4.120 0.002 0.000 0.294 399 V C -0.072 176.011 176.094 -0.017 0.000 1.022 399 V CA -0.520 61.757 62.300 -0.038 0.000 0.850 399 V CB 2.003 33.802 31.823 -0.039 0.000 0.992 399 V HN 0.220 nan 8.190 nan 0.000 0.426 400 V N 5.250 125.148 119.914 -0.027 0.000 2.656 400 V HA 0.540 4.662 4.120 0.002 0.000 0.307 400 V C -0.345 175.743 176.094 -0.010 0.000 1.051 400 V CA -0.759 61.546 62.300 0.008 0.000 0.893 400 V CB 2.324 34.147 31.823 -0.001 0.000 0.999 400 V HN 0.549 nan 8.190 nan 0.000 0.426 401 V N 3.274 123.199 119.914 0.017 0.000 2.370 401 V HA 0.529 4.650 4.120 0.002 0.000 0.283 401 V C 0.349 176.471 176.094 0.048 0.000 1.023 401 V CA 0.118 62.427 62.300 0.016 0.000 0.857 401 V CB 1.762 33.584 31.823 -0.001 0.000 0.985 401 V HN 0.970 nan 8.190 nan 0.000 0.443 408 A N 0.373 123.290 122.820 0.160 0.000 2.356 408 A HA 0.967 5.288 4.320 0.002 0.000 0.323 408 A C 0.985 178.718 177.584 0.248 0.000 1.119 408 A CA 0.558 52.698 52.037 0.172 0.000 0.790 408 A CB 1.064 20.098 19.000 0.057 0.000 1.273 408 A HN 2.359 nan 8.150 nan 0.000 0.452 409 S N 0.843 116.743 115.700 0.333 0.000 4.150 409 S HA -0.277 4.194 4.470 0.002 0.000 0.575 409 S C 1.755 176.649 174.600 0.491 0.000 1.878 409 S CA 2.780 61.254 58.200 0.455 0.000 4.245 409 S CB -1.780 61.610 63.200 0.316 0.000 0.231 409 S HN 2.486 nan 8.310 nan 0.000 0.469 410 G N 1.030 109.980 108.800 0.250 0.000 2.448 410 G HA2 0.170 4.131 3.960 0.002 0.000 0.219 410 G HA3 0.170 4.131 3.960 0.002 0.000 0.219 410 G C 1.619 176.633 174.900 0.190 0.000 1.127 410 G CA 1.126 46.293 45.100 0.112 0.000 0.766 410 G HN 1.448 nan 8.290 nan 0.000 0.552 411 G N -0.592 108.331 108.800 0.205 0.000 2.470 411 G HA2 -0.196 3.766 3.960 0.002 0.000 0.220 411 G HA3 -0.196 3.766 3.960 0.002 0.000 0.220 411 G C 1.508 176.564 174.900 0.259 0.000 1.121 411 G CA 1.006 46.221 45.100 0.191 0.000 0.766 411 G HN 0.457 nan 8.290 nan 0.000 0.553 412 Y N -0.776 119.674 120.300 0.250 0.000 2.301 412 Y HA 0.108 4.658 4.550 0.002 0.000 0.295 412 Y C 2.452 178.539 175.900 0.312 0.000 1.126 412 Y CA 0.435 58.693 58.100 0.264 0.000 1.154 412 Y CB -0.320 38.319 38.460 0.299 0.000 1.075 412 Y HN 0.198 nan 8.280 nan 0.000 0.534 413 W N 2.417 123.859 121.300 0.237 0.000 2.277 413 W HA -0.335 4.326 4.660 0.002 0.000 0.327 413 W C 2.131 178.587 176.519 -0.105 0.000 1.284 413 W CA 3.359 60.691 57.345 -0.023 0.000 1.277 413 W CB -0.887 28.407 29.460 -0.277 0.000 1.141 413 W HN 0.379 nan 8.180 nan 0.000 0.482 414 I N -1.154 119.580 120.570 0.273 0.000 2.756 414 I HA -0.138 4.033 4.170 0.002 0.000 0.262 414 I C 1.807 177.927 176.117 0.005 0.000 1.225 414 I CA 1.730 63.116 61.300 0.143 0.000 1.472 414 I CB -0.851 37.203 38.000 0.090 0.000 1.094 414 I HN -0.247 nan 8.210 nan 0.000 0.454 415 S N 0.179 115.829 115.700 -0.084 0.000 2.548 415 S HA 0.012 4.483 4.470 0.002 0.000 0.215 415 S C 1.754 176.196 174.600 -0.263 0.000 0.976 415 S CA 0.731 58.828 58.200 -0.172 0.000 0.908 415 S CB -0.103 62.953 63.200 -0.238 0.000 0.781 415 S HN 0.520 nan 8.310 nan 0.000 0.519 416 T N 2.856 117.241 114.554 -0.282 0.000 2.904 416 T HA 0.013 4.364 4.350 0.002 0.000 0.267 416 T C -1.199 173.382 174.700 -0.198 0.000 1.059 416 T CA 0.756 62.670 62.100 -0.311 0.000 1.137 416 T CB -0.573 68.107 68.868 -0.313 0.000 0.879 416 T HN 0.334 nan 8.240 nan 0.000 0.467 417 P HA 0.316 nan 4.420 nan 0.000 0.249 417 P C 0.018 177.271 177.300 -0.079 0.000 1.229 417 P CA 0.007 63.044 63.100 -0.105 0.000 0.788 417 P CB -0.194 31.459 31.700 -0.079 0.000 1.072 418 A N 0.832 123.604 122.820 -0.080 0.000 2.520 418 A HA -0.002 4.319 4.320 0.002 0.000 0.235 418 A C 1.562 179.144 177.584 -0.004 0.000 1.065 418 A CA 0.064 52.077 52.037 -0.039 0.000 0.764 418 A CB -0.234 18.745 19.000 -0.035 0.000 1.002 418 A HN 0.107 nan 8.150 nan 0.000 0.502 419 N N -0.710 118.009 118.700 0.031 0.000 2.223 419 N HA -0.101 4.640 4.740 0.002 0.000 0.185 419 N C -0.653 174.970 175.510 0.189 0.000 1.016 419 N CA 1.530 54.630 53.050 0.083 0.000 0.863 419 N CB -0.039 38.487 38.487 0.065 0.000 0.983 419 N HN 0.710 nan 8.380 nan 0.000 0.429 420 Y N -0.239 120.048 120.300 -0.021 0.000 2.482 420 Y HA 0.433 4.984 4.550 0.002 0.000 0.334 420 Y C -1.425 174.466 175.900 -0.014 0.000 1.091 420 Y CA -0.772 57.321 58.100 -0.011 0.000 1.027 420 Y CB 1.337 39.787 38.460 -0.017 0.000 1.306 420 Y HN -0.237 nan 8.280 nan 0.000 0.446 421 I N 6.056 126.502 120.570 -0.207 0.000 2.465 421 I HA 0.646 4.817 4.170 0.002 0.000 0.291 421 I C -1.121 174.912 176.117 -0.139 0.000 1.014 421 I CA -1.193 60.044 61.300 -0.105 0.000 1.093 421 I CB 1.941 39.901 38.000 -0.068 0.000 1.267 421 I HN 0.392 nan 8.210 nan 0.000 0.431 422 V N 5.226 125.137 119.914 -0.004 0.000 2.709 422 V HA 0.961 5.082 4.120 0.002 0.000 0.308 422 V C -1.018 175.108 176.094 0.053 0.000 1.062 422 V CA -0.091 62.223 62.300 0.023 0.000 0.901 422 V CB 1.726 33.609 31.823 0.101 0.000 1.003 422 V HN 0.866 nan 8.190 nan 0.000 0.425 423 A N 4.436 127.287 122.820 0.052 0.000 2.454 423 A HA 0.748 5.069 4.320 0.002 0.000 0.302 423 A C -0.557 177.069 177.584 0.070 0.000 1.079 423 A CA -0.800 51.279 52.037 0.069 0.000 0.731 423 A CB 1.469 20.513 19.000 0.073 0.000 1.299 423 A HN 1.143 nan 8.150 nan 0.000 0.413 424 N N 1.050 119.795 118.700 0.076 0.000 2.503 424 N HA 0.360 5.101 4.740 0.002 0.000 0.267 424 N C -1.821 173.743 175.510 0.091 0.000 1.214 424 N CA -1.432 51.668 53.050 0.084 0.000 0.959 424 N CB 1.056 39.596 38.487 0.087 0.000 1.142 424 N HN 0.235 nan 8.380 nan 0.000 0.455 425 P HA -0.102 nan 4.420 nan 0.000 0.218 425 P C 0.059 177.437 177.300 0.129 0.000 1.146 425 P CA 1.307 64.471 63.100 0.107 0.000 0.813 425 P CB 0.265 32.031 31.700 0.110 0.000 0.778 426 S N -2.753 113.027 115.700 0.132 0.000 2.540 426 S HA 0.074 4.545 4.470 0.002 0.000 0.218 426 S C 0.652 175.312 174.600 0.101 0.000 0.977 426 S CA 0.093 58.382 58.200 0.148 0.000 0.918 426 S CB -0.580 62.722 63.200 0.171 0.000 0.806 426 S HN 0.154 nan 8.310 nan 0.000 0.496 427 T N 3.861 118.463 114.554 0.081 0.000 2.933 427 T HA 0.091 4.442 4.350 0.002 0.000 0.306 427 T C -0.317 174.397 174.700 0.022 0.000 1.045 427 T CA 0.229 62.358 62.100 0.049 0.000 1.143 427 T CB 0.126 69.034 68.868 0.067 0.000 1.003 427 T HN -0.055 nan 8.240 nan 0.000 0.540 428 L N 3.679 124.869 121.223 -0.055 0.000 2.264 428 L HA 0.547 4.888 4.340 0.002 0.000 0.289 428 L C 0.696 177.539 176.870 -0.045 0.000 1.044 428 L CA 0.297 55.057 54.840 -0.133 0.000 0.807 428 L CB 0.676 42.518 42.059 -0.362 0.000 1.192 428 L HN 0.791 nan 8.230 nan 0.000 0.425 429 T N 0.942 115.503 114.554 0.012 0.000 2.618 429 T HA 0.761 5.112 4.350 0.002 0.000 0.286 429 T C 0.370 175.091 174.700 0.035 0.000 1.027 429 T CA 0.442 62.585 62.100 0.072 0.000 1.063 429 T CB 1.237 70.192 68.868 0.144 0.000 1.440 429 T HN 0.911 nan 8.240 nan 0.000 0.505 430 G N 1.129 109.906 108.800 -0.039 0.000 2.536 430 G HA2 -0.200 3.761 3.960 0.002 0.000 0.280 430 G HA3 -0.200 3.761 3.960 0.002 0.000 0.280 430 G C 0.581 175.450 174.900 -0.052 0.000 1.152 430 G CA 0.866 45.895 45.100 -0.119 0.000 0.970 430 G HN 2.076 nan 8.290 nan 0.000 0.549 431 S N -0.982 114.661 115.700 -0.094 0.000 3.614 431 S HA -0.216 4.255 4.470 0.002 0.000 0.360 431 S C 0.664 175.325 174.600 0.102 0.000 1.023 431 S CA 1.086 59.282 58.200 -0.007 0.000 1.114 431 S CB -1.675 61.539 63.200 0.023 0.000 0.907 431 S HN 1.330 nan 8.310 nan 0.000 0.470 432 I N 1.916 122.455 120.570 -0.051 0.000 2.460 432 I HA 0.432 4.603 4.170 0.002 0.000 0.297 432 I C 1.197 177.325 176.117 0.019 0.000 1.139 432 I CA 0.543 61.636 61.300 -0.345 0.000 1.340 432 I CB -0.431 37.201 38.000 -0.613 0.000 1.444 432 I HN 0.466 nan 8.210 nan 0.000 0.557 433 G N 6.319 115.311 108.800 0.321 0.000 2.488 433 G HA2 0.710 4.672 3.960 0.002 0.000 0.301 433 G HA3 0.710 4.672 3.960 0.002 0.000 0.301 433 G C -1.757 173.520 174.900 0.627 0.000 1.339 433 G CA -0.500 44.912 45.100 0.520 0.000 0.803 433 G HN 0.404 nan 8.290 nan 0.000 0.482 434 I N -0.428 120.454 120.570 0.521 0.000 2.842 434 I HA 0.730 4.901 4.170 0.002 0.000 0.297 434 I C -1.882 174.516 176.117 0.469 0.000 1.380 434 I CA -1.096 60.498 61.300 0.491 0.000 1.018 434 I CB 2.234 40.514 38.000 0.467 0.000 1.311 434 I HN 0.859 nan 8.210 nan 0.000 0.439 435 F N 4.570 124.603 119.950 0.137 0.000 2.678 435 F HA 0.908 5.436 4.527 0.002 0.000 0.308 435 F C -0.951 174.903 175.800 0.090 0.000 1.118 435 F CA -0.740 57.328 58.000 0.113 0.000 0.959 435 F CB 1.145 40.200 39.000 0.092 0.000 1.305 435 F HN 0.462 nan 8.300 nan 0.000 0.443 436 G N 1.334 110.162 108.800 0.048 0.000 2.571 436 G HA2 0.653 4.614 3.960 0.002 0.000 0.304 436 G HA3 0.653 4.614 3.960 0.002 0.000 0.304 436 G C -2.149 172.831 174.900 0.133 0.000 1.314 436 G CA -1.149 43.912 45.100 -0.064 0.000 0.975 436 G HN 0.763 nan 8.290 nan 0.000 0.485 437 V N 2.284 122.196 119.914 -0.003 0.000 2.715 437 V HA 0.612 4.733 4.120 0.002 0.000 0.310 437 V C -0.600 175.484 176.094 -0.017 0.000 1.054 437 V CA -0.922 61.347 62.300 -0.052 0.000 0.928 437 V CB 1.856 33.452 31.823 -0.380 0.000 1.007 437 V HN 0.576 nan 8.190 nan 0.000 0.437 438 I N 3.079 123.684 120.570 0.058 0.000 2.512 438 I HA 0.440 4.611 4.170 0.002 0.000 0.287 438 I C -0.027 176.156 176.117 0.111 0.000 1.069 438 I CA -0.130 61.227 61.300 0.095 0.000 1.056 438 I CB 2.202 40.311 38.000 0.183 0.000 1.229 438 I HN 0.853 nan 8.210 nan 0.000 0.429 439 T N 1.964 116.547 114.554 0.047 0.000 2.855 439 T HA 0.866 5.217 4.350 0.002 0.000 0.281 439 T C -0.090 174.653 174.700 0.071 0.000 1.007 439 T CA -0.605 61.522 62.100 0.045 0.000 1.009 439 T CB 1.999 70.871 68.868 0.006 0.000 0.983 439 T HN 0.654 nan 8.240 nan 0.000 0.455 440 T N -1.200 113.404 114.554 0.083 0.000 2.903 440 T HA 0.573 4.924 4.350 0.002 0.000 0.299 440 T C 0.651 175.373 174.700 0.038 0.000 1.093 440 T CA -0.402 61.738 62.100 0.066 0.000 1.002 440 T CB 1.550 70.477 68.868 0.099 0.000 1.127 440 T HN 1.175 nan 8.240 nan 0.000 0.488 441 V N -0.772 119.154 119.914 0.021 0.000 3.214 441 V HA 0.271 4.392 4.120 0.002 0.000 0.330 441 V C 1.989 178.080 176.094 -0.006 0.000 1.403 441 V CA 0.392 62.694 62.300 0.003 0.000 1.143 441 V CB -0.410 31.409 31.823 -0.006 0.000 1.098 441 V HN 0.988 nan 8.190 nan 0.000 0.463 442 E N 2.040 122.245 120.200 0.008 0.000 2.147 442 E HA -0.327 4.024 4.350 0.002 0.000 0.199 442 E C 1.141 177.730 176.600 -0.018 0.000 1.005 442 E CA 2.373 58.773 56.400 0.001 0.000 0.810 442 E CB -0.517 29.200 29.700 0.028 0.000 0.736 442 E HN 0.646 nan 8.360 nan 0.000 0.460 443 N N 0.421 119.115 118.700 -0.009 0.000 2.395 443 N HA 0.023 4.764 4.740 0.002 0.000 0.175 443 N C 1.889 177.378 175.510 -0.034 0.000 1.029 443 N CA 1.085 54.125 53.050 -0.017 0.000 0.897 443 N CB -0.111 38.375 38.487 -0.002 0.000 0.991 443 N HN 0.145 nan 8.380 nan 0.000 0.441 444 S N 1.549 117.231 115.700 -0.031 0.000 2.351 444 S HA -0.038 4.433 4.470 0.002 0.000 0.220 444 S C 2.102 176.666 174.600 -0.060 0.000 1.035 444 S CA 0.858 59.036 58.200 -0.035 0.000 1.031 444 S CB -0.466 62.719 63.200 -0.025 0.000 0.928 444 S HN 0.227 nan 8.310 nan 0.000 0.433 445 L N 1.304 122.481 121.223 -0.077 0.000 2.042 445 L HA -0.200 4.141 4.340 0.002 0.000 0.210 445 L C 2.464 179.202 176.870 -0.220 0.000 1.076 445 L CA 1.737 56.504 54.840 -0.122 0.000 0.749 445 L CB -0.734 41.258 42.059 -0.111 0.000 0.893 445 L HN 0.361 nan 8.230 nan 0.000 0.432 446 D N -0.230 120.027 120.400 -0.238 0.000 2.158 446 D HA -0.233 4.409 4.640 0.002 0.000 0.197 446 D C 2.149 178.347 176.300 -0.169 0.000 0.995 446 D CA 1.595 55.403 54.000 -0.320 0.000 0.846 446 D CB 0.122 40.855 40.800 -0.112 0.000 0.941 446 D HN 0.352 nan 8.370 nan 0.000 0.456 447 S N -0.122 115.523 115.700 -0.092 0.000 2.446 447 S HA -0.090 4.381 4.470 0.002 0.000 0.225 447 S C 1.954 176.533 174.600 -0.036 0.000 1.016 447 S CA 0.468 58.644 58.200 -0.040 0.000 0.943 447 S CB -0.727 62.458 63.200 -0.025 0.000 0.786 447 S HN 0.584 nan 8.310 nan 0.000 0.508 448 I N -1.692 118.844 120.570 -0.056 0.000 3.855 448 I HA 0.577 4.748 4.170 0.002 0.000 0.327 448 I C 1.073 177.164 176.117 -0.044 0.000 1.359 448 I CA -0.040 61.237 61.300 -0.039 0.000 1.142 448 I CB -0.661 37.318 38.000 -0.036 0.000 1.041 448 I HN 0.285 nan 8.210 nan 0.000 0.403 449 G N 1.634 110.393 108.800 -0.068 0.000 2.246 449 G HA2 -0.197 3.764 3.960 0.002 0.000 0.273 449 G HA3 -0.197 3.764 3.960 0.002 0.000 0.273 449 G C -0.043 174.814 174.900 -0.072 0.000 1.055 449 G CA 0.320 45.402 45.100 -0.029 0.000 0.851 449 G HN 0.379 nan 8.290 nan 0.000 0.500 450 V N 1.125 120.901 119.914 -0.229 0.000 2.630 450 V HA 0.782 4.904 4.120 0.002 0.000 0.305 450 V C 0.306 176.149 176.094 -0.418 0.000 1.046 450 V CA -0.822 61.376 62.300 -0.170 0.000 0.934 450 V CB 1.823 33.592 31.823 -0.091 0.000 1.003 450 V HN 0.445 nan 8.190 nan 0.000 0.451 451 H N 0.854 119.926 119.070 0.003 0.000 3.016 451 H HA 0.521 5.079 4.556 0.002 0.000 0.362 451 H C -0.607 174.724 175.328 0.004 0.000 1.233 451 H CA -0.497 55.553 56.048 0.004 0.000 1.124 451 H CB 2.515 32.280 29.762 0.004 0.000 1.850 451 H HN 0.761 nan 8.280 nan 0.000 0.549 452 T N -0.842 113.793 114.554 0.135 0.000 2.940 452 T HA 0.550 4.901 4.350 0.002 0.000 0.288 452 T C -0.473 174.268 174.700 0.068 0.000 1.033 452 T CA -0.696 61.450 62.100 0.076 0.000 1.033 452 T CB 2.658 71.553 68.868 0.045 0.000 1.079 452 T HN 0.524 nan 8.240 nan 0.000 0.496 453 D N -1.418 119.007 120.400 0.041 0.000 2.653 453 D HA 0.697 5.338 4.640 0.002 0.000 0.258 453 D C -0.417 175.893 176.300 0.016 0.000 1.252 453 D CA 0.223 54.239 54.000 0.026 0.000 0.777 453 D CB 1.900 42.711 40.800 0.018 0.000 1.339 453 D HN 1.133 nan 8.370 nan 0.000 0.422 454 G N -0.836 107.970 108.800 0.011 0.000 2.340 454 G HA2 0.537 4.498 3.960 0.002 0.000 0.299 454 G HA3 0.537 4.498 3.960 0.002 0.000 0.299 454 G C -1.509 173.393 174.900 0.004 0.000 1.291 454 G CA -0.006 45.098 45.100 0.006 0.000 0.841 454 G HN 0.953 nan 8.290 nan 0.000 0.500 455 V N -1.783 118.132 119.914 0.001 0.000 2.656 455 V HA 0.916 5.038 4.120 0.002 0.000 0.307 455 V C -0.098 175.995 176.094 -0.001 0.000 1.051 455 V CA -0.185 62.115 62.300 -0.000 0.000 0.893 455 V CB 1.170 32.992 31.823 -0.001 0.000 0.999 455 V HN 1.818 nan 8.190 nan 0.000 0.426 456 S N 1.619 117.318 115.700 -0.002 0.000 2.521 456 S HA 0.526 4.997 4.470 0.002 0.000 0.295 456 S C 0.713 175.311 174.600 -0.005 0.000 1.098 456 S CA 0.164 58.361 58.200 -0.004 0.000 0.999 456 S CB 1.868 65.066 63.200 -0.004 0.000 1.034 456 S HN 1.557 nan 8.310 nan 0.000 0.483 457 T N -0.490 114.060 114.554 -0.006 0.000 3.148 457 T HA 0.293 4.644 4.350 0.002 0.000 0.253 457 T C 0.560 175.256 174.700 -0.007 0.000 1.134 457 T CA 0.394 62.490 62.100 -0.006 0.000 1.051 457 T CB -0.333 68.531 68.868 -0.007 0.000 0.959 457 T HN 0.897 nan 8.240 nan 0.000 0.525 458 S N 0.398 116.092 115.700 -0.009 0.000 2.560 458 S HA 0.449 4.920 4.470 0.002 0.000 0.283 458 S C -2.680 171.913 174.600 -0.011 0.000 1.141 458 S CA -0.993 57.201 58.200 -0.010 0.000 0.902 458 S CB 1.707 64.900 63.200 -0.013 0.000 1.104 458 S HN -0.142 nan 8.310 nan 0.000 0.454 459 P HA -0.060 nan 4.420 nan 0.000 0.217 459 P C 1.331 178.620 177.300 -0.018 0.000 1.148 459 P CA 0.711 63.804 63.100 -0.012 0.000 0.828 459 P CB 0.079 31.772 31.700 -0.011 0.000 0.783 460 L N -1.194 120.016 121.223 -0.022 0.000 2.450 460 L HA -0.070 4.272 4.340 0.002 0.000 0.224 460 L C 2.098 178.952 176.870 -0.028 0.000 1.149 460 L CA 1.270 56.093 54.840 -0.029 0.000 0.816 460 L CB -1.688 40.352 42.059 -0.031 0.000 0.932 460 L HN -0.054 nan 8.230 nan 0.000 0.449 461 A N -2.247 120.561 122.820 -0.021 0.000 2.267 461 A HA 0.058 4.380 4.320 0.002 0.000 0.213 461 A C 0.967 178.541 177.584 -0.016 0.000 1.192 461 A CA 0.113 52.139 52.037 -0.019 0.000 0.851 461 A CB -0.090 18.901 19.000 -0.015 0.000 0.881 461 A HN 0.186 nan 8.150 nan 0.000 0.494 462 D N 0.632 121.023 120.400 -0.015 0.000 3.168 462 D HA 0.290 4.932 4.640 0.002 0.000 0.255 462 D C -0.799 175.493 176.300 -0.013 0.000 1.314 462 D CA 0.395 54.389 54.000 -0.010 0.000 0.900 462 D CB 0.478 41.275 40.800 -0.005 0.000 1.072 462 D HN 0.017 nan 8.370 nan 0.000 0.487 463 V N 1.039 120.942 119.914 -0.019 0.000 2.305 463 V HA 0.392 4.513 4.120 0.002 0.000 0.275 463 V C -0.094 175.990 176.094 -0.017 0.000 1.020 463 V CA -0.433 61.853 62.300 -0.023 0.000 0.811 463 V CB 1.240 33.040 31.823 -0.038 0.000 1.031 463 V HN 0.199 nan 8.190 nan 0.000 0.439 464 S N 3.880 119.575 115.700 -0.008 0.000 2.550 464 S HA 0.473 4.945 4.470 0.002 0.000 0.270 464 S C 0.614 175.217 174.600 0.004 0.000 1.145 464 S CA -0.591 57.607 58.200 -0.005 0.000 0.852 464 S CB 1.875 65.073 63.200 -0.004 0.000 1.119 464 S HN 0.517 nan 8.310 nan 0.000 0.465 465 I N 2.842 123.415 120.570 0.004 0.000 2.623 465 I HA -0.144 4.027 4.170 0.002 0.000 0.261 465 I C 2.066 178.191 176.117 0.013 0.000 1.204 465 I CA 2.178 63.484 61.300 0.011 0.000 1.444 465 I CB -0.023 37.979 38.000 0.003 0.000 1.094 465 I HN 0.939 nan 8.210 nan 0.000 0.451 466 T N -2.272 112.288 114.554 0.009 0.000 3.060 466 T HA 0.179 4.530 4.350 0.002 0.000 0.249 466 T C 0.815 175.524 174.700 0.015 0.000 1.079 466 T CA -0.414 61.691 62.100 0.007 0.000 1.013 466 T CB 0.066 68.935 68.868 0.002 0.000 0.975 466 T HN -0.011 nan 8.240 nan 0.000 0.518 467 R N 1.473 121.985 120.500 0.020 0.000 2.589 467 R HA 0.772 5.113 4.340 0.002 0.000 0.293 467 R C 0.039 176.360 176.300 0.036 0.000 0.963 467 R CA -0.732 55.383 56.100 0.025 0.000 0.905 467 R CB 1.215 31.524 30.300 0.016 0.000 1.144 467 R HN 0.353 nan 8.270 nan 0.000 0.459 468 A N 2.537 125.384 122.820 0.045 0.000 2.587 468 A HA 0.003 4.324 4.320 0.002 0.000 0.233 468 A C 0.038 177.642 177.584 0.032 0.000 1.049 468 A CA -0.164 51.911 52.037 0.064 0.000 0.754 468 A CB -0.006 19.031 19.000 0.062 0.000 0.977 468 A HN 0.592 nan 8.150 nan 0.000 0.509 469 L N 5.085 126.316 121.223 0.013 0.000 2.361 469 L HA 0.401 4.742 4.340 0.002 0.000 0.278 469 L C -1.863 174.961 176.870 -0.077 0.000 1.113 469 L CA -1.430 53.350 54.840 -0.100 0.000 0.849 469 L CB 0.494 42.348 42.059 -0.342 0.000 1.155 469 L HN 0.497 nan 8.230 nan 0.000 0.452 470 P HA 0.205 nan 4.420 nan 0.000 0.271 470 P C -2.408 174.877 177.300 -0.026 0.000 1.218 470 P CA -1.449 61.636 63.100 -0.025 0.000 0.780 470 P CB 0.285 31.972 31.700 -0.021 0.000 0.901 471 P HA -0.173 nan 4.420 nan 0.000 0.218 471 P C 1.240 178.543 177.300 0.004 0.000 1.148 471 P CA 1.563 64.670 63.100 0.011 0.000 0.822 471 P CB 0.061 31.772 31.700 0.019 0.000 0.784 472 E N -0.435 119.760 120.200 -0.008 0.000 2.110 472 E HA -0.112 4.239 4.350 0.002 0.000 0.193 472 E C 2.138 178.719 176.600 -0.032 0.000 0.988 472 E CA 1.498 57.889 56.400 -0.015 0.000 0.804 472 E CB -0.958 28.732 29.700 -0.016 0.000 0.745 472 E HN 0.165 nan 8.360 nan 0.000 0.458 473 A N 0.537 123.330 122.820 -0.046 0.000 1.929 473 A HA -0.206 4.115 4.320 0.002 0.000 0.216 473 A C 2.051 179.576 177.584 -0.098 0.000 1.176 473 A CA 1.239 53.227 52.037 -0.081 0.000 0.628 473 A CB -0.395 18.554 19.000 -0.085 0.000 0.816 473 A HN 0.163 nan 8.150 nan 0.000 0.444 474 Q N -0.427 119.357 119.800 -0.027 0.000 2.014 474 Q HA -0.119 4.222 4.340 0.002 0.000 0.207 474 Q C 1.028 177.068 176.000 0.066 0.000 0.993 474 Q CA 1.059 56.923 55.803 0.101 0.000 0.850 474 Q CB -0.369 28.461 28.738 0.154 0.000 0.916 474 Q HN 0.660 nan 8.270 nan 0.000 0.417 479 L N 1.221 122.450 121.223 0.011 0.000 2.021 479 L HA -0.132 4.209 4.340 0.002 0.000 0.215 479 L C 2.198 179.074 176.870 0.010 0.000 1.074 479 L CA 2.717 57.566 54.840 0.015 0.000 0.760 479 L CB -0.848 41.211 42.059 -0.001 0.000 0.889 479 L HN 0.475 nan 8.230 nan 0.000 0.433 480 S N -1.314 114.363 115.700 -0.038 0.000 2.368 480 S HA -0.122 4.349 4.470 0.002 0.000 0.224 480 S C 2.040 176.648 174.600 0.014 0.000 1.029 480 S CA 0.905 59.087 58.200 -0.031 0.000 0.988 480 S CB -0.279 62.866 63.200 -0.092 0.000 0.838 480 S HN 0.341 nan 8.310 nan 0.000 0.462 481 I N 1.923 122.501 120.570 0.012 0.000 2.226 481 I HA -0.112 4.059 4.170 0.002 0.000 0.245 481 I C 2.354 178.566 176.117 0.157 0.000 1.100 481 I CA 1.540 62.895 61.300 0.091 0.000 1.374 481 I CB -1.243 36.836 38.000 0.131 0.000 1.057 481 I HN 0.470 nan 8.210 nan 0.000 0.413 482 E N 0.130 120.410 120.200 0.134 0.000 2.072 482 E HA -0.232 4.119 4.350 0.002 0.000 0.191 482 E C 2.009 178.724 176.600 0.193 0.000 0.985 482 E CA 1.055 57.554 56.400 0.165 0.000 0.801 482 E CB -0.202 29.570 29.700 0.120 0.000 0.750 482 E HN 0.450 nan 8.360 nan 0.000 0.452 483 N N 0.485 119.268 118.700 0.138 0.000 2.149 483 N HA -0.145 4.596 4.740 0.002 0.000 0.188 483 N C 1.963 177.578 175.510 0.176 0.000 1.019 483 N CA 1.390 54.517 53.050 0.129 0.000 0.857 483 N CB -0.089 38.447 38.487 0.081 0.000 0.997 483 N HN 0.157 nan 8.380 nan 0.000 0.426 484 G N -0.588 108.333 108.800 0.202 0.000 2.408 484 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 484 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 484 G C 1.394 176.536 174.900 0.403 0.000 1.150 484 G CA 0.533 45.794 45.100 0.268 0.000 0.776 484 G HN 0.418 nan 8.290 nan 0.000 0.542 485 Y N 1.200 121.655 120.300 0.258 0.000 2.200 485 Y HA -0.010 4.541 4.550 0.002 0.000 0.290 485 Y C 2.757 178.801 175.900 0.240 0.000 1.137 485 Y CA 1.933 60.207 58.100 0.291 0.000 1.163 485 Y CB -0.176 38.408 38.460 0.207 0.000 0.988 485 Y HN 0.166 nan 8.280 nan 0.000 0.518 486 K N -0.115 120.416 120.400 0.217 0.000 2.009 486 K HA -0.295 4.026 4.320 0.002 0.000 0.210 486 K C 2.351 178.975 176.600 0.040 0.000 1.049 486 K CA 1.832 58.171 56.287 0.086 0.000 0.929 486 K CB -0.224 32.347 32.500 0.119 0.000 0.714 486 K HN 0.106 nan 8.250 nan 0.000 0.440 487 R N 0.041 120.606 120.500 0.109 0.000 2.105 487 R HA -0.143 4.198 4.340 0.002 0.000 0.239 487 R C 2.032 178.311 176.300 -0.034 0.000 1.135 487 R CA 1.466 57.603 56.100 0.062 0.000 0.967 487 R CB -0.756 29.639 30.300 0.158 0.000 0.861 487 R HN 0.245 nan 8.270 nan 0.000 0.442 488 F N 1.409 121.259 119.950 -0.167 0.000 2.098 488 F HA -0.052 4.476 4.527 0.002 0.000 0.294 488 F C 1.973 177.580 175.800 -0.322 0.000 1.107 488 F CA 1.298 59.102 58.000 -0.326 0.000 1.234 488 F CB -0.827 38.183 39.000 0.016 0.000 1.002 488 F HN 0.145 nan 8.300 nan 0.000 0.472 489 I N -2.470 117.965 120.570 -0.226 0.000 2.361 489 I HA -0.210 3.961 4.170 0.002 0.000 0.251 489 I C 1.918 177.948 176.117 -0.146 0.000 1.133 489 I CA 1.768 62.895 61.300 -0.288 0.000 1.413 489 I CB -1.414 36.350 38.000 -0.393 0.000 1.073 489 I HN -0.023 nan 8.210 nan 0.000 0.424 490 T N 2.521 117.009 114.554 -0.110 0.000 2.684 490 T HA -0.107 4.244 4.350 0.002 0.000 0.267 490 T C 2.000 176.633 174.700 -0.112 0.000 1.036 490 T CA 1.967 64.014 62.100 -0.088 0.000 1.148 490 T CB -0.470 68.362 68.868 -0.060 0.000 0.863 490 T HN 0.339 nan 8.240 nan 0.000 0.436 491 L N 0.458 121.586 121.223 -0.159 0.000 2.046 491 L HA -0.089 4.252 4.340 0.002 0.000 0.208 491 L C 2.639 179.421 176.870 -0.146 0.000 1.077 491 L CA 0.883 55.597 54.840 -0.210 0.000 0.747 491 L CB -0.620 41.193 42.059 -0.411 0.000 0.896 491 L HN 0.138 nan 8.230 nan 0.000 0.432 492 V N -0.294 119.571 119.914 -0.082 0.000 2.283 492 V HA -0.257 3.864 4.120 0.002 0.000 0.243 492 V C 2.747 178.809 176.094 -0.054 0.000 1.039 492 V CA 1.628 63.918 62.300 -0.017 0.000 1.016 492 V CB -0.925 30.923 31.823 0.042 0.000 0.650 492 V HN 0.467 nan 8.190 nan 0.000 0.449 493 A N 0.451 123.230 122.820 -0.069 0.000 1.896 493 A HA -0.369 3.952 4.320 0.002 0.000 0.220 493 A C 1.938 179.465 177.584 -0.094 0.000 1.206 493 A CA 2.678 54.675 52.037 -0.066 0.000 0.647 493 A CB -0.945 18.020 19.000 -0.058 0.000 0.828 493 A HN 0.583 nan 8.150 nan 0.000 0.455 494 D N -0.432 119.901 120.400 -0.112 0.000 2.117 494 D HA 0.018 4.659 4.640 0.002 0.000 0.198 494 D C 2.200 178.364 176.300 -0.226 0.000 0.982 494 D CA 1.610 55.524 54.000 -0.142 0.000 0.828 494 D CB -0.526 40.200 40.800 -0.123 0.000 0.967 494 D HN 0.473 nan 8.370 nan 0.000 0.464 495 A N 0.592 123.293 122.820 -0.198 0.000 1.968 495 A HA -0.078 4.244 4.320 0.002 0.000 0.217 495 A C 1.742 179.160 177.584 -0.277 0.000 1.169 495 A CA 0.985 52.885 52.037 -0.227 0.000 0.638 495 A CB -0.025 18.872 19.000 -0.170 0.000 0.812 495 A HN -0.012 nan 8.150 nan 0.000 0.446 496 R N -0.683 119.708 120.500 -0.180 0.000 2.427 496 R HA 0.124 4.466 4.340 0.002 0.000 0.262 496 R C -0.590 175.712 176.300 0.003 0.000 0.943 496 R CA -0.161 55.897 56.100 -0.071 0.000 1.081 496 R CB -0.636 29.671 30.300 0.011 0.000 1.166 496 R HN 0.656 nan 8.270 nan 0.000 0.534 497 H N -0.830 118.229 119.070 -0.018 0.000 2.819 497 H HA -0.149 4.408 4.556 0.002 0.000 0.315 497 H C -0.272 175.045 175.328 -0.019 0.000 1.242 497 H CA 0.997 57.035 56.048 -0.017 0.000 1.157 497 H CB -1.514 28.239 29.762 -0.014 0.000 1.451 497 H HN 0.192 nan 8.280 nan 0.000 0.430 498 S N -0.589 115.131 115.700 0.033 0.000 2.732 498 S HA 0.660 5.131 4.470 0.002 0.000 0.293 498 S C 0.067 174.666 174.600 -0.003 0.000 1.159 498 S CA 0.037 58.246 58.200 0.016 0.000 0.847 498 S CB 2.281 65.481 63.200 0.001 0.000 1.169 498 S HN 0.478 nan 8.310 nan 0.000 0.501 499 T N 0.097 114.648 114.554 -0.004 0.000 2.945 499 T HA 0.580 4.931 4.350 0.002 0.000 0.286 499 T C -2.297 172.394 174.700 -0.015 0.000 1.025 499 T CA -1.766 60.330 62.100 -0.007 0.000 1.039 499 T CB 1.074 69.943 68.868 0.001 0.000 1.068 499 T HN 0.293 nan 8.240 nan 0.000 0.497 500 P HA -0.070 nan 4.420 nan 0.000 0.216 500 P C 1.171 178.471 177.300 -0.001 0.000 1.150 500 P CA 1.023 64.109 63.100 -0.022 0.000 0.837 500 P CB 0.079 31.770 31.700 -0.015 0.000 0.786 501 E N -0.646 119.562 120.200 0.014 0.000 2.110 501 E HA -0.180 4.171 4.350 0.002 0.000 0.193 501 E C 2.159 178.774 176.600 0.025 0.000 0.988 501 E CA 1.077 57.494 56.400 0.029 0.000 0.804 501 E CB -0.746 28.971 29.700 0.028 0.000 0.745 501 E HN 0.350 nan 8.360 nan 0.000 0.458 502 Q N -0.294 119.511 119.800 0.009 0.000 2.172 502 Q HA -0.059 4.282 4.340 0.002 0.000 0.200 502 Q C 1.995 177.993 176.000 -0.003 0.000 0.964 502 Q CA 0.724 56.528 55.803 0.001 0.000 0.855 502 Q CB 0.013 28.746 28.738 -0.008 0.000 0.918 502 Q HN 0.323 nan 8.270 nan 0.000 0.444 503 I N 1.287 121.849 120.570 -0.014 0.000 2.353 503 I HA -0.176 3.995 4.170 0.002 0.000 0.248 503 I C 1.919 178.036 176.117 0.000 0.000 1.119 503 I CA 1.063 62.344 61.300 -0.032 0.000 1.417 503 I CB -0.994 36.962 38.000 -0.073 0.000 1.078 503 I HN 0.144 nan 8.210 nan 0.000 0.421 504 D N 1.214 121.633 120.400 0.032 0.000 2.149 504 D HA -0.190 4.451 4.640 0.002 0.000 0.198 504 D C 2.139 178.528 176.300 0.149 0.000 0.990 504 D CA 1.310 55.384 54.000 0.123 0.000 0.839 504 D CB 0.166 41.057 40.800 0.152 0.000 0.948 504 D HN 0.230 nan 8.370 nan 0.000 0.460 505 K N -0.203 120.257 120.400 0.101 0.000 2.097 505 K HA -0.057 4.264 4.320 0.002 0.000 0.206 505 K C 1.833 178.514 176.600 0.135 0.000 1.049 505 K CA 1.223 57.574 56.287 0.105 0.000 0.933 505 K CB -0.145 32.388 32.500 0.055 0.000 0.717 505 K HN 0.433 nan 8.250 nan 0.000 0.442 506 I N -3.227 117.411 120.570 0.113 0.000 3.891 506 I HA 0.285 4.456 4.170 0.002 0.000 0.331 506 I C 0.806 177.123 176.117 0.333 0.000 1.406 506 I CA -0.443 60.975 61.300 0.197 0.000 1.139 506 I CB 0.375 38.361 38.000 -0.024 0.000 1.056 506 I HN -0.117 nan 8.210 nan 0.000 0.399 507 A N 0.695 123.651 122.820 0.228 0.000 3.324 507 A HA 0.437 4.758 4.320 0.002 0.000 0.196 507 A C 0.555 178.304 177.584 0.274 0.000 1.506 507 A CA 0.014 52.161 52.037 0.184 0.000 1.687 507 A CB 0.164 19.212 19.000 0.080 0.000 1.570 507 A HN 0.306 nan 8.150 nan 0.000 0.533 508 Q N -1.589 118.428 119.800 0.362 0.000 2.475 508 Q HA -0.203 4.138 4.340 0.002 0.000 0.280 508 Q C 0.817 176.976 176.000 0.265 0.000 1.234 508 Q CA 1.591 57.568 55.803 0.289 0.000 0.873 508 Q CB -2.394 26.542 28.738 0.330 0.000 1.256 508 Q HN 2.291 nan 8.270 nan 0.000 0.475 509 G N 0.081 109.012 108.800 0.219 0.000 2.187 509 G HA2 -0.366 3.595 3.960 0.002 0.000 0.261 509 G HA3 -0.366 3.595 3.960 0.002 0.000 0.261 509 G C 0.025 174.950 174.900 0.042 0.000 1.000 509 G CA 0.748 45.931 45.100 0.139 0.000 0.718 509 G HN 0.651 nan 8.290 nan 0.000 0.519 510 H N -0.018 118.973 119.070 -0.132 0.000 2.803 510 H HA 0.422 4.979 4.556 0.002 0.000 0.330 510 H C 0.482 175.335 175.328 -0.792 0.000 1.057 510 H CA 0.604 56.317 56.048 -0.559 0.000 1.458 510 H CB 1.406 30.593 29.762 -0.958 0.000 1.470 510 H HN 0.298 nan 8.280 nan 0.000 0.560 511 V N 6.840 126.427 119.914 -0.545 0.000 2.607 511 V HA 0.298 4.419 4.120 0.002 0.000 0.289 511 V C -1.194 174.669 176.094 -0.384 0.000 1.053 511 V CA -0.377 61.687 62.300 -0.393 0.000 0.996 511 V CB 0.568 32.213 31.823 -0.297 0.000 0.995 511 V HN 0.722 nan 8.190 nan 0.000 0.476 512 W N 3.427 124.751 121.300 0.039 0.000 2.883 512 W HA 0.570 5.231 4.660 0.002 0.000 0.335 512 W C 0.285 176.813 176.519 0.015 0.000 1.083 512 W CA -0.741 56.633 57.345 0.049 0.000 1.233 512 W CB 1.887 31.330 29.460 -0.027 0.000 1.412 512 W HN 0.824 nan 8.180 nan 0.000 0.490 513 T N -0.913 113.854 114.554 0.355 0.000 2.932 513 T HA 0.194 4.545 4.350 0.002 0.000 0.312 513 T C 1.351 176.161 174.700 0.183 0.000 1.071 513 T CA 0.278 62.517 62.100 0.231 0.000 1.128 513 T CB 1.178 70.197 68.868 0.251 0.000 0.984 513 T HN 0.735 nan 8.240 nan 0.000 0.549 514 G N 1.130 110.008 108.800 0.129 0.000 2.759 514 G HA2 -0.411 3.550 3.960 0.002 0.000 0.224 514 G HA3 -0.411 3.550 3.960 0.002 0.000 0.224 514 G C 1.310 176.253 174.900 0.071 0.000 1.173 514 G CA 1.578 46.736 45.100 0.096 0.000 0.770 514 G HN 0.883 nan 8.290 nan 0.000 0.626 515 Q N -0.404 119.445 119.800 0.082 0.000 2.030 515 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 515 Q C 2.309 178.309 176.000 -0.001 0.000 0.986 515 Q CA 1.875 57.707 55.803 0.048 0.000 0.843 515 Q CB -0.161 28.619 28.738 0.070 0.000 0.904 515 Q HN 0.449 nan 8.270 nan 0.000 0.420 516 D N -0.347 120.063 120.400 0.016 0.000 2.149 516 D HA -0.169 4.472 4.640 0.002 0.000 0.198 516 D C 1.544 177.666 176.300 -0.295 0.000 0.990 516 D CA 1.364 55.290 54.000 -0.124 0.000 0.839 516 D CB -0.212 40.599 40.800 0.018 0.000 0.948 516 D HN 0.410 nan 8.370 nan 0.000 0.460 517 A N 0.307 123.040 122.820 -0.144 0.000 2.066 517 A HA -0.136 4.185 4.320 0.002 0.000 0.218 517 A C 2.024 179.529 177.584 -0.132 0.000 1.157 517 A CA 1.490 53.429 52.037 -0.163 0.000 0.670 517 A CB -0.155 18.841 19.000 -0.008 0.000 0.804 517 A HN 0.090 nan 8.150 nan 0.000 0.453 518 K N 0.381 120.724 120.400 -0.094 0.000 2.067 518 K HA 0.244 4.565 4.320 0.002 0.000 0.203 518 K C 1.948 178.485 176.600 -0.105 0.000 1.048 518 K CA 1.505 57.746 56.287 -0.076 0.000 0.954 518 K CB -0.799 31.677 32.500 -0.040 0.000 0.737 518 K HN 0.186 nan 8.250 nan 0.000 0.444 519 A N 1.563 124.307 122.820 -0.127 0.000 1.986 519 A HA -0.224 4.097 4.320 0.002 0.000 0.220 519 A C 1.642 179.114 177.584 -0.187 0.000 1.171 519 A CA 2.051 54.001 52.037 -0.144 0.000 0.640 519 A CB -1.016 17.892 19.000 -0.153 0.000 0.811 519 A HN 0.776 nan 8.150 nan 0.000 0.451 520 N N -3.064 115.479 118.700 -0.262 0.000 2.203 520 N HA 0.344 5.085 4.740 0.002 0.000 0.207 520 N C 0.926 176.318 175.510 -0.196 0.000 1.130 520 N CA 0.724 53.601 53.050 -0.288 0.000 0.861 520 N CB 0.516 38.703 38.487 -0.502 0.000 1.005 520 N HN 0.560 nan 8.380 nan 0.000 0.507 521 G N 1.276 109.990 108.800 -0.143 0.000 2.194 521 G HA2 -0.269 3.692 3.960 0.002 0.000 0.236 521 G HA3 -0.269 3.692 3.960 0.002 0.000 0.236 521 G C 0.687 175.559 174.900 -0.045 0.000 0.987 521 G CA 0.235 45.287 45.100 -0.081 0.000 0.635 521 G HN 0.256 nan 8.290 nan 0.000 0.520 522 L N -0.341 120.842 121.223 -0.066 0.000 2.201 522 L HA 0.224 4.565 4.340 0.002 0.000 0.212 522 L C 1.111 178.056 176.870 0.125 0.000 1.105 522 L CA 0.964 55.822 54.840 0.030 0.000 0.775 522 L CB -0.080 41.905 42.059 -0.122 0.000 0.913 522 L HN 0.210 nan 8.230 nan 0.000 0.440 523 V N -0.628 119.300 119.914 0.023 0.000 2.735 523 V HA 0.133 4.254 4.120 0.002 0.000 0.310 523 V C 0.204 176.235 176.094 -0.105 0.000 1.061 523 V CA -0.666 61.634 62.300 0.000 0.000 0.913 523 V CB 2.242 34.083 31.823 0.029 0.000 1.005 523 V HN 0.086 nan 8.190 nan 0.000 0.428 524 D N 1.740 121.995 120.400 -0.241 0.000 2.194 524 D HA 0.014 4.655 4.640 0.002 0.000 0.204 524 D C 0.724 176.840 176.300 -0.307 0.000 0.964 524 D CA 1.275 55.032 54.000 -0.405 0.000 0.846 524 D CB 0.671 40.857 40.800 -1.024 0.000 0.962 524 D HN 0.605 nan 8.370 nan 0.000 0.490 525 S N -0.493 115.073 115.700 -0.223 0.000 2.552 525 S HA 0.437 4.908 4.470 0.002 0.000 0.272 525 S C -1.408 173.196 174.600 0.006 0.000 1.150 525 S CA -0.988 57.180 58.200 -0.053 0.000 0.849 525 S CB 0.957 64.203 63.200 0.076 0.000 1.113 525 S HN 0.006 nan 8.310 nan 0.000 0.458 526 L N 2.559 123.804 121.223 0.036 0.000 2.289 526 L HA 0.855 5.196 4.340 0.002 0.000 0.285 526 L C 0.957 177.869 176.870 0.070 0.000 1.049 526 L CA 0.102 54.972 54.840 0.051 0.000 0.804 526 L CB 1.137 43.225 42.059 0.049 0.000 1.195 526 L HN 1.200 nan 8.230 nan 0.000 0.428 527 G N 2.177 111.022 108.800 0.074 0.000 2.335 527 G HA2 0.387 4.348 3.960 0.002 0.000 0.291 527 G HA3 0.387 4.348 3.960 0.002 0.000 0.291 527 G C -2.292 172.650 174.900 0.070 0.000 1.261 527 G CA -0.281 44.867 45.100 0.080 0.000 0.871 527 G HN 0.659 nan 8.290 nan 0.000 0.491 528 D N -2.418 118.015 120.400 0.056 0.000 2.744 528 D HA 0.551 5.192 4.640 0.002 0.000 0.304 528 D C 0.757 177.060 176.300 0.006 0.000 1.179 528 D CA -0.817 53.180 54.000 -0.005 0.000 1.024 528 D CB 0.685 41.458 40.800 -0.045 0.000 1.453 528 D HN 0.377 nan 8.370 nan 0.000 0.529 529 F N 0.628 120.411 119.950 -0.279 0.000 2.236 529 F HA -0.162 4.366 4.527 0.002 0.000 0.302 529 F C 1.317 177.126 175.800 0.015 0.000 1.073 529 F CA 1.759 59.691 58.000 -0.114 0.000 1.336 529 F CB -0.155 38.813 39.000 -0.054 0.000 1.040 529 F HN 0.248 nan 8.300 nan 0.000 0.507 530 D N 0.196 120.653 120.400 0.094 0.000 2.117 530 D HA -0.174 4.467 4.640 0.002 0.000 0.198 530 D C 1.895 178.179 176.300 -0.027 0.000 0.982 530 D CA 1.545 55.600 54.000 0.092 0.000 0.828 530 D CB -0.473 40.464 40.800 0.228 0.000 0.967 530 D HN 0.372 nan 8.370 nan 0.000 0.464 531 D N 0.811 121.212 120.400 0.001 0.000 2.144 531 D HA -0.098 4.543 4.640 0.002 0.000 0.199 531 D C 2.010 178.282 176.300 -0.047 0.000 0.984 531 D CA 0.994 54.995 54.000 0.002 0.000 0.834 531 D CB -0.079 40.756 40.800 0.057 0.000 0.955 531 D HN 0.118 nan 8.370 nan 0.000 0.465 532 A N 1.039 123.800 122.820 -0.099 0.000 1.858 532 A HA -0.135 4.186 4.320 0.002 0.000 0.216 532 A C 2.610 180.047 177.584 -0.245 0.000 1.190 532 A CA 1.311 53.263 52.037 -0.142 0.000 0.617 532 A CB -0.860 18.033 19.000 -0.179 0.000 0.827 532 A HN 0.126 nan 8.150 nan 0.000 0.443 533 V N 0.006 119.679 119.914 -0.402 0.000 2.295 533 V HA -0.260 3.861 4.120 0.002 0.000 0.246 533 V C 3.084 179.087 176.094 -0.152 0.000 1.049 533 V CA 1.997 64.110 62.300 -0.313 0.000 1.024 533 V CB -1.388 30.252 31.823 -0.305 0.000 0.648 533 V HN 0.631 nan 8.190 nan 0.000 0.447 534 A N 0.244 122.992 122.820 -0.119 0.000 1.917 534 A HA -0.325 3.996 4.320 0.002 0.000 0.219 534 A C 2.236 179.754 177.584 -0.111 0.000 1.182 534 A CA 2.613 54.600 52.037 -0.083 0.000 0.633 534 A CB -0.538 18.429 19.000 -0.056 0.000 0.819 534 A HN 0.497 nan 8.150 nan 0.000 0.448 535 K N 0.056 120.369 120.400 -0.144 0.000 2.103 535 K HA 0.112 4.433 4.320 0.002 0.000 0.204 535 K C 1.986 178.483 176.600 -0.172 0.000 1.052 535 K CA 1.545 57.704 56.287 -0.214 0.000 0.945 535 K CB -0.651 31.638 32.500 -0.352 0.000 0.722 535 K HN 0.312 nan 8.250 nan 0.000 0.443 536 A N 0.935 123.672 122.820 -0.138 0.000 1.859 536 A HA -0.148 4.174 4.320 0.002 0.000 0.217 536 A C 2.454 179.981 177.584 -0.094 0.000 1.198 536 A CA 2.550 54.518 52.037 -0.114 0.000 0.629 536 A CB -1.415 17.506 19.000 -0.131 0.000 0.830 536 A HN 0.447 nan 8.150 nan 0.000 0.446 537 A N -0.815 121.956 122.820 -0.083 0.000 1.883 537 A HA -0.225 4.096 4.320 0.002 0.000 0.217 537 A C 1.994 179.542 177.584 -0.059 0.000 1.186 537 A CA 1.966 53.969 52.037 -0.056 0.000 0.624 537 A CB -0.694 18.283 19.000 -0.038 0.000 0.822 537 A HN 0.680 nan 8.150 nan 0.000 0.444 538 E N -0.295 119.858 120.200 -0.079 0.000 2.035 538 E HA -0.237 4.114 4.350 0.002 0.000 0.204 538 E C 1.815 178.369 176.600 -0.076 0.000 1.025 538 E CA 1.632 57.983 56.400 -0.083 0.000 0.835 538 E CB -0.325 29.305 29.700 -0.117 0.000 0.764 538 E HN 0.620 nan 8.360 nan 0.000 0.457 539 L N -0.229 120.940 121.223 -0.090 0.000 2.351 539 L HA -0.217 4.124 4.340 0.002 0.000 0.220 539 L C 1.652 178.493 176.870 -0.049 0.000 1.127 539 L CA 0.813 55.611 54.840 -0.071 0.000 0.786 539 L CB -0.328 41.688 42.059 -0.073 0.000 0.914 539 L HN 0.224 nan 8.230 nan 0.000 0.443 540 A N -0.525 122.268 122.820 -0.045 0.000 2.733 540 A HA 0.592 4.913 4.320 0.002 0.000 0.210 540 A C -0.358 177.211 177.584 -0.025 0.000 2.062 540 A CA -0.014 52.004 52.037 -0.031 0.000 1.765 540 A CB 0.586 19.569 19.000 -0.029 0.000 1.287 540 A HN 0.120 nan 8.150 nan 0.000 0.395 541 K N -3.142 117.247 120.400 -0.019 0.000 2.610 541 K HA 0.623 4.944 4.320 0.002 0.000 0.278 541 K C -0.579 176.021 176.600 0.001 0.000 0.964 541 K CA 0.100 56.380 56.287 -0.011 0.000 0.859 541 K CB 2.013 34.510 32.500 -0.005 0.000 1.434 541 K HN 0.931 nan 8.250 nan 0.000 0.410 542 V N -0.271 119.645 119.914 0.004 0.000 0.625 542 V HA -0.134 3.987 4.120 0.002 0.000 0.092 542 V C -1.499 174.609 176.094 0.024 0.000 1.553 542 V CA 0.901 63.210 62.300 0.015 0.000 3.301 542 V CB -0.574 31.262 31.823 0.021 0.000 0.569 542 V HN 0.820 nan 8.190 nan 0.000 0.580 543 K N 1.293 121.719 120.400 0.043 0.000 2.713 543 K HA 0.478 4.799 4.320 0.002 0.000 0.304 543 K C -1.000 175.665 176.600 0.108 0.000 1.240 543 K CA -0.321 56.001 56.287 0.058 0.000 1.080 543 K CB 1.117 33.646 32.500 0.048 0.000 1.387 543 K HN 0.585 nan 8.250 nan 0.000 0.527 544 Q N 2.949 122.819 119.800 0.116 0.000 2.297 544 Q HA 0.668 5.009 4.340 0.002 0.000 0.269 544 Q C -0.652 175.515 176.000 0.280 0.000 1.051 544 Q CA -0.811 55.091 55.803 0.165 0.000 0.869 544 Q CB 1.319 30.102 28.738 0.075 0.000 1.346 544 Q HN 0.473 nan 8.270 nan 0.000 0.457 545 W N -0.966 120.356 121.300 0.037 0.000 3.032 545 W HA 0.540 5.201 4.660 0.002 0.000 0.341 545 W C -1.399 175.222 176.519 0.170 0.000 1.202 545 W CA -0.868 56.498 57.345 0.036 0.000 1.132 545 W CB 0.512 29.983 29.460 0.019 0.000 1.465 545 W HN 0.710 nan 8.180 nan 0.000 0.576 546 H N 1.495 120.548 119.070 -0.028 0.000 2.519 546 H HA 0.446 5.003 4.556 0.002 0.000 0.316 546 H C -0.570 174.551 175.328 -0.345 0.000 1.065 546 H CA -0.764 55.154 56.048 -0.216 0.000 1.264 546 H CB 2.264 32.017 29.762 -0.014 0.000 1.413 546 H HN 0.014 nan 8.280 nan 0.000 0.465 547 L N 4.162 125.093 121.223 -0.486 0.000 2.259 547 L HA 0.153 4.494 4.340 0.002 0.000 0.288 547 L C -0.072 176.546 176.870 -0.420 0.000 1.051 547 L CA -0.372 54.167 54.840 -0.502 0.000 0.824 547 L CB 0.726 42.376 42.059 -0.682 0.000 1.206 547 L HN 0.577 nan 8.230 nan 0.000 0.429 548 E N 2.291 122.357 120.200 -0.223 0.000 2.343 548 E HA 0.304 4.655 4.350 0.002 0.000 0.269 548 E C -1.202 175.275 176.600 -0.205 0.000 1.047 548 E CA 0.146 56.496 56.400 -0.082 0.000 0.874 548 E CB 0.977 30.758 29.700 0.135 0.000 1.033 548 E HN 0.219 nan 8.360 nan 0.000 0.409 549 Y N 0.000 120.385 120.300 0.142 0.000 2.660 549 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 549 Y CA 0.000 58.176 58.100 0.127 0.000 1.940 549 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 549 Y HN 0.000 nan 8.280 nan 0.000 0.758