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 2a8e_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQXRFTEEDF NTFTIEGLDA RXEVLKETVR PKLTALGEHF APTLSALTGD DATA SEQUENCE EXFPHVAKHA RRSVNPPADS WVAFANSKRG YKKLPHFQIG LWESHVFVWF DATA SEQUENCE AIIYESPIKE EYGKLLEVNQ ETITKNIPDS FVWSADHTKP GVHKQSEXDK DATA SEQUENCE EQLKTLFERL QTVKKAELLC GIQLQKEEVL NXNNQEFLQR IDDAFKQLAF DATA SEQUENCE LYRLTQKVTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 6 F N 2.510 122.118 119.950 -0.570 0.000 2.484 6 F HA 0.243 4.770 4.527 0.000 0.000 0.360 6 F C 1.408 177.190 175.800 -0.029 0.000 1.101 6 F CA 0.364 58.201 58.000 -0.272 0.000 1.251 6 F CB 1.244 39.979 39.000 -0.443 0.000 1.132 6 F HN 0.520 nan 8.300 nan 0.000 0.570 7 T N -1.518 113.169 114.554 0.222 0.000 2.889 7 T HA 0.273 4.623 4.350 0.000 0.000 0.278 7 T C 1.073 175.992 174.700 0.365 0.000 0.995 7 T CA -0.707 61.526 62.100 0.222 0.000 0.966 7 T CB 1.060 69.986 68.868 0.096 0.000 1.237 7 T HN 0.665 nan 8.240 nan 0.000 0.591 8 E N 0.578 120.916 120.200 0.230 0.000 2.085 8 E HA -0.227 4.123 4.350 0.000 0.000 0.194 8 E C 2.037 178.773 176.600 0.227 0.000 0.994 8 E CA 1.668 58.200 56.400 0.219 0.000 0.801 8 E CB -0.094 29.659 29.700 0.088 0.000 0.743 8 E HN 0.866 nan 8.360 nan 0.000 0.453 9 E N 0.205 120.492 120.200 0.145 0.000 2.265 9 E HA -0.211 4.139 4.350 0.000 0.000 0.196 9 E C 1.218 177.868 176.600 0.082 0.000 0.996 9 E CA 1.278 57.733 56.400 0.091 0.000 0.832 9 E CB -0.003 29.726 29.700 0.049 0.000 0.756 9 E HN 0.223 nan 8.360 nan 0.000 0.491 10 D N 0.379 120.853 120.400 0.123 0.000 2.120 10 D HA -0.065 4.575 4.640 0.000 0.000 0.202 10 D C 1.718 178.027 176.300 0.015 0.000 0.972 10 D CA 0.875 54.882 54.000 0.013 0.000 0.837 10 D CB -0.321 40.478 40.800 -0.002 0.000 0.989 10 D HN 0.256 nan 8.370 nan 0.000 0.469 11 F N 1.676 121.686 119.950 0.100 0.000 2.146 11 F HA -0.058 4.469 4.527 0.000 0.000 0.298 11 F C 2.151 178.075 175.800 0.207 0.000 1.096 11 F CA 0.630 58.731 58.000 0.168 0.000 1.275 11 F CB -0.550 38.514 39.000 0.106 0.000 1.008 11 F HN -0.114 nan 8.300 nan 0.000 0.480 12 N N -0.321 118.561 118.700 0.304 0.000 2.453 12 N HA -0.108 4.632 4.740 0.000 0.000 0.183 12 N C 1.692 177.244 175.510 0.069 0.000 1.041 12 N CA 1.230 54.383 53.050 0.173 0.000 0.900 12 N CB -0.766 37.790 38.487 0.115 0.000 0.961 12 N HN 0.231 nan 8.380 nan 0.000 0.443 13 T N 0.220 114.749 114.554 -0.041 0.000 2.803 13 T HA -0.068 4.282 4.350 0.000 0.000 0.269 13 T C 1.107 175.572 174.700 -0.392 0.000 1.052 13 T CA 0.801 62.731 62.100 -0.283 0.000 1.136 13 T CB -0.279 68.281 68.868 -0.513 0.000 0.864 13 T HN 0.226 nan 8.240 nan 0.000 0.467 14 F N 1.249 121.194 119.950 -0.008 0.000 2.804 14 F HA 0.135 4.663 4.527 0.000 0.000 0.303 14 F C 2.137 177.958 175.800 0.034 0.000 1.154 14 F CA 0.295 58.295 58.000 0.001 0.000 1.401 14 F CB -0.433 38.579 39.000 0.020 0.000 1.106 14 F HN 0.056 nan 8.300 nan 0.000 0.568 15 T N -0.214 114.413 114.554 0.122 0.000 3.022 15 T HA 0.203 4.553 4.350 0.000 0.000 0.250 15 T C 0.882 175.608 174.700 0.043 0.000 1.060 15 T CA 0.012 62.172 62.100 0.099 0.000 1.013 15 T CB 0.207 69.131 68.868 0.094 0.000 0.982 15 T HN -0.194 nan 8.240 nan 0.000 0.508 16 I N 3.227 123.796 120.570 -0.002 0.000 2.683 16 I HA 0.092 4.262 4.170 0.000 0.000 0.286 16 I C 0.654 176.765 176.117 -0.009 0.000 1.175 16 I CA -0.011 61.276 61.300 -0.021 0.000 1.429 16 I CB -0.157 37.805 38.000 -0.064 0.000 1.371 16 I HN 0.243 nan 8.210 nan 0.000 0.569 17 E N 4.037 124.237 120.200 -0.000 0.000 2.283 17 E HA 0.518 4.868 4.350 0.000 0.000 0.278 17 E C 0.350 176.948 176.600 -0.003 0.000 1.027 17 E CA -0.315 56.089 56.400 0.006 0.000 0.843 17 E CB 1.231 30.938 29.700 0.012 0.000 1.062 17 E HN 0.846 nan 8.360 nan 0.000 0.401 18 G N 1.476 110.276 108.800 0.001 0.000 2.788 18 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 18 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 18 G C -0.031 174.860 174.900 -0.014 0.000 1.147 18 G CA -0.394 44.704 45.100 -0.003 0.000 0.755 18 G HN 0.486 nan 8.290 nan 0.000 0.634 19 L N 1.304 122.522 121.223 -0.008 0.000 1.994 19 L HA 0.095 4.435 4.340 0.000 0.000 0.208 19 L C 2.339 179.194 176.870 -0.025 0.000 1.071 19 L CA 3.091 57.922 54.840 -0.015 0.000 0.745 19 L CB -0.625 41.435 42.059 0.001 0.000 0.892 19 L HN 0.704 nan 8.230 nan 0.000 0.431 20 D N -0.142 120.248 120.400 -0.017 0.000 2.092 20 D HA -0.185 4.456 4.640 0.000 0.000 0.193 20 D C 2.197 178.478 176.300 -0.032 0.000 0.994 20 D CA 1.766 55.753 54.000 -0.020 0.000 0.828 20 D CB -0.331 40.461 40.800 -0.013 0.000 0.963 20 D HN 0.508 nan 8.370 nan 0.000 0.450 21 A N 0.510 123.311 122.820 -0.032 0.000 1.877 21 A HA -0.137 4.183 4.320 0.000 0.000 0.216 21 A C 1.622 179.168 177.584 -0.064 0.000 1.186 21 A CA 0.874 52.887 52.037 -0.040 0.000 0.620 21 A CB -0.424 18.558 19.000 -0.031 0.000 0.822 21 A HN 0.141 nan 8.150 nan 0.000 0.443 25 V N 2.188 122.046 119.914 -0.092 0.000 2.407 25 V HA -0.104 4.016 4.120 0.000 0.000 0.245 25 V C 2.383 178.399 176.094 -0.130 0.000 1.041 25 V CA 1.582 63.820 62.300 -0.103 0.000 1.040 25 V CB -0.341 31.410 31.823 -0.120 0.000 0.671 25 V HN 0.297 nan 8.190 nan 0.000 0.455 26 L N -0.026 121.088 121.223 -0.181 0.000 2.079 26 L HA -0.215 4.125 4.340 0.000 0.000 0.210 26 L C 2.487 179.295 176.870 -0.104 0.000 1.081 26 L CA 1.777 56.495 54.840 -0.203 0.000 0.752 26 L CB -0.258 41.644 42.059 -0.263 0.000 0.896 26 L HN 0.276 nan 8.230 nan 0.000 0.433 27 K N -0.777 119.579 120.400 -0.073 0.000 2.442 27 K HA -0.176 4.144 4.320 0.000 0.000 0.198 27 K C 1.676 178.255 176.600 -0.034 0.000 1.042 27 K CA 0.910 57.172 56.287 -0.041 0.000 0.958 27 K CB 0.104 32.584 32.500 -0.033 0.000 0.766 27 K HN 0.432 nan 8.250 nan 0.000 0.474 28 E N -0.267 119.907 120.200 -0.043 0.000 2.290 28 E HA -0.065 4.285 4.350 0.000 0.000 0.197 28 E C 1.534 178.120 176.600 -0.023 0.000 0.948 28 E CA 0.958 57.340 56.400 -0.031 0.000 0.895 28 E CB 0.520 30.199 29.700 -0.035 0.000 0.865 28 E HN 0.316 nan 8.360 nan 0.000 0.486 29 T N -2.111 112.422 114.554 -0.034 0.000 3.252 29 T HA 0.075 4.426 4.350 0.000 0.000 0.233 29 T C 1.935 176.651 174.700 0.028 0.000 0.975 29 T CA 0.616 62.709 62.100 -0.011 0.000 1.318 29 T CB -0.626 68.222 68.868 -0.034 0.000 1.014 29 T HN -0.058 nan 8.240 nan 0.000 0.418 30 V N 2.084 121.997 119.914 -0.001 0.000 2.244 30 V HA -0.053 4.068 4.120 0.000 0.000 0.244 30 V C 3.035 179.192 176.094 0.104 0.000 1.042 30 V CA 2.199 64.538 62.300 0.065 0.000 1.006 30 V CB -0.832 30.964 31.823 -0.046 0.000 0.641 30 V HN 0.456 nan 8.190 nan 0.000 0.446 31 R N 0.430 120.950 120.500 0.033 0.000 2.112 31 R HA -0.203 4.137 4.340 0.000 0.000 0.242 31 R C -0.013 176.312 176.300 0.042 0.000 1.137 31 R CA 2.439 58.557 56.100 0.030 0.000 0.944 31 R CB -1.457 28.841 30.300 -0.003 0.000 0.857 31 R HN 0.422 nan 8.270 nan 0.000 0.435 32 P HA -0.182 nan 4.420 nan 0.000 0.216 32 P C 0.365 177.689 177.300 0.040 0.000 1.150 32 P CA 1.740 64.856 63.100 0.025 0.000 0.843 32 P CB 0.017 31.725 31.700 0.013 0.000 0.787 33 K N -1.003 119.439 120.400 0.070 0.000 2.167 33 K HA 0.017 4.337 4.320 0.000 0.000 0.203 33 K C 2.028 178.691 176.600 0.105 0.000 1.052 33 K CA 0.850 57.168 56.287 0.052 0.000 0.956 33 K CB -0.475 32.039 32.500 0.024 0.000 0.735 33 K HN 0.173 nan 8.250 nan 0.000 0.451 34 L N 0.550 121.875 121.223 0.169 0.000 2.056 34 L HA -0.152 4.188 4.340 0.000 0.000 0.207 34 L C 2.277 179.203 176.870 0.093 0.000 1.078 34 L CA 1.239 56.179 54.840 0.167 0.000 0.749 34 L CB -0.699 41.432 42.059 0.119 0.000 0.901 34 L HN 0.179 nan 8.230 nan 0.000 0.433 35 T N -0.038 114.547 114.554 0.051 0.000 2.788 35 T HA -0.137 4.213 4.350 0.000 0.000 0.268 35 T C 1.998 176.732 174.700 0.057 0.000 1.044 35 T CA 1.260 63.376 62.100 0.026 0.000 1.139 35 T CB -0.169 68.705 68.868 0.009 0.000 0.867 35 T HN 0.434 nan 8.240 nan 0.000 0.454 36 A N 1.151 124.009 122.820 0.064 0.000 1.898 36 A HA 0.079 4.399 4.320 0.000 0.000 0.216 36 A C 2.274 179.941 177.584 0.139 0.000 1.181 36 A CA 1.023 53.102 52.037 0.070 0.000 0.620 36 A CB -0.789 18.229 19.000 0.029 0.000 0.819 36 A HN 0.460 nan 8.150 nan 0.000 0.442 37 L N -0.650 120.685 121.223 0.185 0.000 2.131 37 L HA -0.125 4.215 4.340 0.000 0.000 0.210 37 L C 2.760 179.949 176.870 0.532 0.000 1.092 37 L CA 0.965 56.026 54.840 0.368 0.000 0.759 37 L CB -0.598 41.691 42.059 0.383 0.000 0.903 37 L HN 0.506 nan 8.230 nan 0.000 0.435 38 G N -0.760 108.232 108.800 0.320 0.000 2.402 38 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 38 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 38 G C 1.464 176.539 174.900 0.291 0.000 1.162 38 G CA 0.264 45.509 45.100 0.241 0.000 0.777 38 G HN 0.236 nan 8.290 nan 0.000 0.539 39 E N 0.037 120.342 120.200 0.175 0.000 2.152 39 E HA -0.055 4.296 4.350 0.000 0.000 0.192 39 E C 1.978 178.633 176.600 0.092 0.000 0.983 39 E CA 0.848 57.312 56.400 0.107 0.000 0.818 39 E CB -0.327 29.410 29.700 0.061 0.000 0.758 39 E HN 0.665 nan 8.360 nan 0.000 0.467 40 H N -0.730 118.356 119.070 0.027 0.000 2.307 40 H HA -0.033 4.523 4.556 0.000 0.000 0.303 40 H C 1.352 176.545 175.328 -0.224 0.000 1.073 40 H CA 1.491 57.452 56.048 -0.144 0.000 1.338 40 H CB -0.088 29.522 29.762 -0.254 0.000 1.389 40 H HN 0.024 nan 8.280 nan 0.000 0.503 41 F N -0.082 119.969 119.950 0.168 0.000 2.789 41 F HA 0.241 4.768 4.527 0.000 0.000 0.300 41 F C 2.346 177.976 175.800 -0.283 0.000 1.132 41 F CA 0.546 58.493 58.000 -0.088 0.000 1.404 41 F CB -0.273 38.643 39.000 -0.139 0.000 1.114 41 F HN 0.308 nan 8.300 nan 0.000 0.584 42 A N 0.915 123.818 122.820 0.138 0.000 1.877 42 A HA -0.097 4.223 4.320 0.000 0.000 0.216 42 A C -0.090 177.404 177.584 -0.151 0.000 1.186 42 A CA 1.461 53.528 52.037 0.050 0.000 0.620 42 A CB -1.843 17.216 19.000 0.099 0.000 0.822 42 A HN 0.189 nan 8.150 nan 0.000 0.443 43 P HA -0.107 nan 4.420 nan 0.000 0.215 43 P C 1.518 178.697 177.300 -0.202 0.000 1.153 43 P CA 1.875 64.864 63.100 -0.186 0.000 0.853 43 P CB -0.261 31.330 31.700 -0.181 0.000 0.788 44 T N -0.052 114.374 114.554 -0.213 0.000 2.635 44 T HA -0.159 4.191 4.350 0.000 0.000 0.267 44 T C 1.740 176.277 174.700 -0.271 0.000 1.040 44 T CA 1.292 63.278 62.100 -0.190 0.000 1.156 44 T CB -1.066 67.754 68.868 -0.080 0.000 0.863 44 T HN 0.062 nan 8.240 nan 0.000 0.430 45 L N 0.753 121.718 121.223 -0.430 0.000 2.131 45 L HA -0.092 4.248 4.340 0.000 0.000 0.210 45 L C 2.855 179.488 176.870 -0.395 0.000 1.092 45 L CA 0.841 55.319 54.840 -0.602 0.000 0.759 45 L CB -0.536 40.989 42.059 -0.890 0.000 0.903 45 L HN 0.234 nan 8.230 nan 0.000 0.435 46 S N -0.039 115.486 115.700 -0.292 0.000 2.356 46 S HA -0.163 4.307 4.470 0.000 0.000 0.223 46 S C 2.215 176.719 174.600 -0.159 0.000 1.032 46 S CA 1.259 59.331 58.200 -0.213 0.000 1.005 46 S CB -0.265 62.813 63.200 -0.204 0.000 0.867 46 S HN 0.509 nan 8.310 nan 0.000 0.449 47 A N 0.895 123.622 122.820 -0.155 0.000 1.930 47 A HA 0.002 4.322 4.320 0.000 0.000 0.217 47 A C 2.107 179.633 177.584 -0.096 0.000 1.175 47 A CA 1.121 53.093 52.037 -0.108 0.000 0.627 47 A CB -0.601 18.338 19.000 -0.102 0.000 0.815 47 A HN 0.389 nan 8.150 nan 0.000 0.443 48 L N 0.038 121.178 121.223 -0.139 0.000 2.056 48 L HA -0.099 4.242 4.340 0.000 0.000 0.207 48 L C 2.842 179.665 176.870 -0.078 0.000 1.078 48 L CA 2.587 57.358 54.840 -0.116 0.000 0.749 48 L CB -0.476 41.470 42.059 -0.189 0.000 0.901 48 L HN 0.600 nan 8.230 nan 0.000 0.433 49 T N -4.926 109.552 114.554 -0.126 0.000 3.044 49 T HA 0.257 4.607 4.350 0.000 0.000 0.255 49 T C 1.495 176.222 174.700 0.045 0.000 1.073 49 T CA 0.479 62.552 62.100 -0.044 0.000 1.125 49 T CB 0.105 68.806 68.868 -0.277 0.000 0.908 49 T HN 0.471 nan 8.240 nan 0.000 0.480 50 G N 0.947 109.746 108.800 -0.002 0.000 2.157 50 G HA2 -0.146 3.814 3.960 0.000 0.000 0.248 50 G HA3 -0.146 3.814 3.960 0.000 0.000 0.248 50 G C -0.523 174.413 174.900 0.060 0.000 0.979 50 G CA 0.086 45.206 45.100 0.035 0.000 0.650 50 G HN 0.626 nan 8.290 nan 0.000 0.529 51 D N 0.032 120.459 120.400 0.045 0.000 2.527 51 D HA 0.595 5.235 4.640 0.000 0.000 0.233 51 D C 0.521 176.826 176.300 0.008 0.000 1.063 51 D CA -0.592 53.462 54.000 0.089 0.000 0.880 51 D CB 1.299 42.228 40.800 0.214 0.000 1.457 51 D HN 0.216 nan 8.370 nan 0.000 0.475 55 P HA 0.263 nan 4.420 nan 0.000 0.278 55 P C -1.209 175.676 177.300 -0.691 0.000 1.238 55 P CA -0.017 62.807 63.100 -0.460 0.000 0.794 55 P CB 1.169 32.687 31.700 -0.304 0.000 0.955 56 H N 0.799 119.692 119.070 -0.295 0.000 3.177 56 H HA 0.198 4.754 4.556 0.000 0.000 0.314 56 H C -0.495 174.667 175.328 -0.278 0.000 1.059 56 H CA -0.601 55.325 56.048 -0.203 0.000 1.515 56 H CB 1.311 30.995 29.762 -0.131 0.000 1.672 56 H HN 0.096 nan 8.280 nan 0.000 0.514 57 V N 2.383 122.219 119.914 -0.129 0.000 2.521 57 V HA 0.151 4.271 4.120 0.000 0.000 0.286 57 V C 1.132 177.070 176.094 -0.260 0.000 1.034 57 V CA -0.430 61.759 62.300 -0.185 0.000 1.045 57 V CB 0.676 32.424 31.823 -0.126 0.000 0.974 57 V HN 0.853 nan 8.190 nan 0.000 0.480 58 A N 6.297 128.804 122.820 -0.523 0.000 2.540 58 A HA 0.235 4.555 4.320 0.000 0.000 0.239 58 A C 0.377 177.519 177.584 -0.738 0.000 1.061 58 A CA 0.168 51.727 52.037 -0.798 0.000 0.758 58 A CB -0.031 17.898 19.000 -1.786 0.000 0.991 58 A HN 0.850 nan 8.150 nan 0.000 0.502 59 K N 0.878 120.910 120.400 -0.614 0.000 2.123 59 K HA 0.530 4.850 4.320 0.000 0.000 0.259 59 K C -0.167 176.026 176.600 -0.678 0.000 0.960 59 K CA -0.822 55.172 56.287 -0.488 0.000 0.872 59 K CB 1.167 33.548 32.500 -0.197 0.000 1.079 59 K HN 0.851 nan 8.250 nan 0.000 0.440 60 H N 0.136 119.159 119.070 -0.078 0.000 2.074 60 H HA 0.110 4.667 4.556 0.000 0.000 0.198 60 H C 1.626 176.943 175.328 -0.019 0.000 0.938 60 H CA 0.668 56.686 56.048 -0.049 0.000 1.125 60 H CB -0.305 29.419 29.762 -0.064 0.000 1.195 60 H HN 0.680 nan 8.280 nan 0.000 0.430 61 A N 1.709 124.596 122.820 0.112 0.000 1.978 61 A HA -0.174 4.146 4.320 0.000 0.000 0.220 61 A C 2.218 179.821 177.584 0.033 0.000 1.170 61 A CA 1.565 53.636 52.037 0.057 0.000 0.636 61 A CB -0.499 18.521 19.000 0.034 0.000 0.810 61 A HN 0.261 nan 8.150 nan 0.000 0.448 62 R N -1.492 119.018 120.500 0.016 0.000 2.276 62 R HA 0.087 4.427 4.340 0.000 0.000 0.203 62 R C 1.734 178.040 176.300 0.011 0.000 1.017 62 R CA 0.482 56.586 56.100 0.005 0.000 1.010 62 R CB 0.086 30.380 30.300 -0.010 0.000 0.900 62 R HN 0.314 nan 8.270 nan 0.000 0.469 63 R N -1.379 119.134 120.500 0.022 0.000 2.257 63 R HA 0.229 4.569 4.340 0.000 0.000 0.195 63 R C 0.479 176.813 176.300 0.056 0.000 0.921 63 R CA 0.310 56.430 56.100 0.035 0.000 1.069 63 R CB 0.833 31.154 30.300 0.034 0.000 1.115 63 R HN -0.070 nan 8.270 nan 0.000 0.571 64 S N -0.718 115.023 115.700 0.069 0.000 2.556 64 S HA 0.278 4.748 4.470 0.000 0.000 0.271 64 S C 0.069 174.705 174.600 0.061 0.000 1.135 64 S CA -0.584 57.660 58.200 0.072 0.000 0.858 64 S CB 2.362 65.620 63.200 0.097 0.000 1.114 64 S HN -0.123 nan 8.310 nan 0.000 0.468 65 V N 3.363 123.306 119.914 0.049 0.000 3.406 65 V HA 0.268 4.388 4.120 0.000 0.000 0.263 65 V C 0.353 176.471 176.094 0.039 0.000 1.172 65 V CA 0.741 63.064 62.300 0.038 0.000 1.140 65 V CB -0.865 30.976 31.823 0.030 0.000 0.784 65 V HN 0.791 nan 8.190 nan 0.000 0.467 66 N N 1.566 120.295 118.700 0.049 0.000 2.472 66 N HA 0.297 5.037 4.740 0.000 0.000 0.277 66 N C -2.734 172.804 175.510 0.046 0.000 1.081 66 N CA -1.241 51.838 53.050 0.049 0.000 0.973 66 N CB 0.944 39.467 38.487 0.059 0.000 1.105 66 N HN 0.166 nan 8.380 nan 0.000 0.470 67 P HA 0.034 nan 4.420 nan 0.000 0.264 67 P C -2.402 174.911 177.300 0.021 0.000 1.193 67 P CA -0.620 62.488 63.100 0.014 0.000 0.763 67 P CB 0.011 31.723 31.700 0.020 0.000 0.810 68 P HA 0.104 nan 4.420 nan 0.000 0.276 68 P C -0.129 177.226 177.300 0.093 0.000 1.235 68 P CA -0.144 62.913 63.100 -0.072 0.000 0.772 68 P CB 1.180 32.576 31.700 -0.507 0.000 0.871 69 A N 3.157 126.009 122.820 0.052 0.000 2.218 69 A HA 0.097 4.417 4.320 0.000 0.000 0.209 69 A C 0.572 177.881 177.584 -0.459 0.000 1.168 69 A CA 0.601 52.687 52.037 0.081 0.000 0.804 69 A CB -0.335 18.815 19.000 0.250 0.000 0.834 69 A HN 0.707 nan 8.150 nan 0.000 0.482 70 D N -2.796 117.231 120.400 -0.622 0.000 2.622 70 D HA 0.494 5.134 4.640 0.000 0.000 0.255 70 D C -1.078 175.100 176.300 -0.204 0.000 1.246 70 D CA -0.197 53.202 54.000 -1.002 0.000 0.795 70 D CB 0.812 40.627 40.800 -1.640 0.000 1.369 70 D HN -0.112 nan 8.370 nan 0.000 0.425 71 S N -0.679 114.997 115.700 -0.040 0.000 2.618 71 S HA 0.900 5.370 4.470 0.000 0.000 0.277 71 S C -1.966 172.783 174.600 0.247 0.000 1.138 71 S CA -0.705 57.576 58.200 0.136 0.000 0.844 71 S CB 0.977 64.298 63.200 0.202 0.000 1.127 71 S HN 0.664 nan 8.310 nan 0.000 0.474 72 W N 0.731 122.103 121.300 0.120 0.000 2.982 72 W HA 0.699 5.359 4.660 0.000 0.000 0.344 72 W C -2.211 174.325 176.519 0.028 0.000 1.215 72 W CA -0.931 56.453 57.345 0.065 0.000 1.182 72 W CB 0.428 30.016 29.460 0.213 0.000 1.437 72 W HN 0.499 nan 8.180 nan 0.000 0.570 73 V N 2.441 122.513 119.914 0.265 0.000 2.540 73 V HA 0.877 4.997 4.120 0.000 0.000 0.302 73 V C -0.410 175.699 176.094 0.026 0.000 1.035 73 V CA -0.273 62.027 62.300 0.000 0.000 0.873 73 V CB 0.823 32.599 31.823 -0.079 0.000 0.992 73 V HN 1.283 nan 8.190 nan 0.000 0.428 74 A N 6.007 128.691 122.820 -0.227 0.000 2.311 74 A HA 0.959 5.280 4.320 0.000 0.000 0.334 74 A C -1.328 176.017 177.584 -0.399 0.000 1.139 74 A CA -0.507 51.400 52.037 -0.216 0.000 0.830 74 A CB 1.144 19.647 19.000 -0.828 0.000 1.234 74 A HN 0.800 nan 8.150 nan 0.000 0.483 75 F N 0.149 120.239 119.950 0.232 0.000 2.536 75 F HA 0.682 5.209 4.527 0.000 0.000 0.322 75 F C 0.417 176.439 175.800 0.370 0.000 1.144 75 F CA -0.132 58.018 58.000 0.249 0.000 0.924 75 F CB 2.132 41.215 39.000 0.139 0.000 1.181 75 F HN 0.813 nan 8.300 nan 0.000 0.438 76 A N 1.922 125.068 122.820 0.543 0.000 2.569 76 A HA 0.569 4.889 4.320 0.000 0.000 0.290 76 A C -0.616 177.266 177.584 0.496 0.000 1.136 76 A CA -0.900 51.441 52.037 0.508 0.000 0.710 76 A CB 1.317 20.595 19.000 0.462 0.000 1.303 76 A HN 0.638 nan 8.150 nan 0.000 0.413 77 N N 0.541 119.508 118.700 0.445 0.000 2.878 77 N HA 0.260 5.000 4.740 0.000 0.000 0.282 77 N C -0.477 175.268 175.510 0.392 0.000 1.284 77 N CA 0.813 54.127 53.050 0.440 0.000 1.053 77 N CB -0.097 38.624 38.487 0.390 0.000 1.382 77 N HN 0.621 nan 8.380 nan 0.000 0.529 78 S N -0.671 115.275 115.700 0.411 0.000 2.533 78 S HA 0.334 4.805 4.470 0.000 0.000 0.271 78 S C 0.316 174.919 174.600 0.006 0.000 1.143 78 S CA -0.757 57.527 58.200 0.141 0.000 0.891 78 S CB 0.976 64.242 63.200 0.109 0.000 1.105 78 S HN 0.287 nan 8.310 nan 0.000 0.468 79 K N 1.633 121.819 120.400 -0.356 0.000 2.361 79 K HA 0.098 4.419 4.320 0.000 0.000 0.196 79 K C 1.750 178.363 176.600 0.022 0.000 1.039 79 K CA 0.379 56.420 56.287 -0.410 0.000 1.001 79 K CB 0.144 32.287 32.500 -0.594 0.000 0.795 79 K HN 0.620 nan 8.250 nan 0.000 0.495 80 R N -0.334 120.161 120.500 -0.007 0.000 2.225 80 R HA 0.216 4.556 4.340 0.000 0.000 0.194 80 R C 0.901 177.112 176.300 -0.147 0.000 0.957 80 R CA 0.353 56.442 56.100 -0.018 0.000 1.042 80 R CB 0.461 30.729 30.300 -0.053 0.000 1.004 80 R HN 0.028 nan 8.270 nan 0.000 0.509 81 G N -0.204 108.422 108.800 -0.289 0.000 2.606 81 G HA2 0.321 4.282 3.960 0.000 0.000 0.300 81 G HA3 0.321 4.282 3.960 0.000 0.000 0.300 81 G C -1.064 173.635 174.900 -0.336 0.000 1.360 81 G CA -0.415 44.410 45.100 -0.457 0.000 0.783 81 G HN 0.223 nan 8.290 nan 0.000 0.484 82 Y N -2.208 117.855 120.300 -0.395 0.000 2.450 82 Y HA 0.388 4.938 4.550 0.000 0.000 0.279 82 Y C 2.011 177.722 175.900 -0.316 0.000 1.106 82 Y CA 0.347 58.280 58.100 -0.277 0.000 1.143 82 Y CB 0.115 38.402 38.460 -0.289 0.000 1.328 82 Y HN 0.382 nan 8.280 nan 0.000 0.553 83 K N 1.308 121.089 120.400 -1.033 0.000 2.160 83 K HA -0.102 4.218 4.320 0.000 0.000 0.206 83 K C 1.163 177.590 176.600 -0.288 0.000 1.047 83 K CA 1.645 57.510 56.287 -0.703 0.000 0.930 83 K CB -0.071 32.046 32.500 -0.637 0.000 0.720 83 K HN 0.168 nan 8.250 nan 0.000 0.450 84 K N 0.489 120.763 120.400 -0.211 0.000 2.444 84 K HA 0.149 4.469 4.320 0.000 0.000 0.193 84 K C 0.597 177.201 176.600 0.007 0.000 1.024 84 K CA 0.404 56.631 56.287 -0.100 0.000 1.077 84 K CB 0.130 32.571 32.500 -0.098 0.000 0.833 84 K HN 0.144 nan 8.250 nan 0.000 0.517 85 L N 0.589 121.844 121.223 0.053 0.000 2.309 85 L HA 0.432 4.772 4.340 0.000 0.000 0.261 85 L C -2.596 174.362 176.870 0.147 0.000 1.021 85 L CA -2.661 52.256 54.840 0.128 0.000 0.823 85 L CB 1.660 43.822 42.059 0.170 0.000 1.366 85 L HN -0.316 nan 8.230 nan 0.000 0.423 86 P HA 0.170 nan 4.420 nan 0.000 0.276 86 P C -1.379 175.939 177.300 0.029 0.000 1.235 86 P CA 0.193 63.151 63.100 -0.238 0.000 0.772 86 P CB 0.412 31.907 31.700 -0.343 0.000 0.871 87 H N 0.996 119.915 119.070 -0.251 0.000 2.959 87 H HA 0.526 5.082 4.556 0.000 0.000 0.296 87 H C -1.315 173.865 175.328 -0.246 0.000 1.421 87 H CA -0.841 55.187 56.048 -0.032 0.000 1.206 87 H CB 0.479 30.363 29.762 0.204 0.000 1.891 87 H HN 0.141 nan 8.280 nan 0.000 0.573 88 F N -0.247 119.918 119.950 0.359 0.000 2.556 88 F HA 0.525 5.052 4.527 0.000 0.000 0.327 88 F C 0.056 176.204 175.800 0.579 0.000 1.059 88 F CA -0.585 57.643 58.000 0.379 0.000 0.953 88 F CB 2.334 41.466 39.000 0.220 0.000 1.227 88 F HN 0.364 nan 8.300 nan 0.000 0.478 89 Q N 1.936 122.200 119.800 0.773 0.000 2.379 89 Q HA 0.677 5.017 4.340 0.000 0.000 0.278 89 Q C -1.604 174.738 176.000 0.570 0.000 1.068 89 Q CA -0.812 55.400 55.803 0.681 0.000 0.816 89 Q CB 3.628 32.726 28.738 0.599 0.000 1.387 89 Q HN 0.533 nan 8.270 nan 0.000 0.413 90 I N 0.994 121.837 120.570 0.454 0.000 2.512 90 I HA 0.729 4.899 4.170 0.000 0.000 0.287 90 I C -0.086 176.017 176.117 -0.023 0.000 1.069 90 I CA -0.469 60.927 61.300 0.159 0.000 1.056 90 I CB 2.058 40.209 38.000 0.252 0.000 1.229 90 I HN 0.744 nan 8.210 nan 0.000 0.429 91 G N 5.901 114.258 108.800 -0.738 0.000 2.682 91 G HA2 0.849 4.809 3.960 0.000 0.000 0.303 91 G HA3 0.849 4.809 3.960 0.000 0.000 0.303 91 G C -1.726 172.426 174.900 -1.247 0.000 1.341 91 G CA -0.677 43.853 45.100 -0.950 0.000 0.784 91 G HN 0.674 nan 8.290 nan 0.000 0.497 92 L N -3.655 117.058 121.223 -0.850 0.000 2.582 92 L HA 0.887 5.227 4.340 0.000 0.000 0.257 92 L C -1.773 174.759 176.870 -0.563 0.000 0.974 92 L CA -1.176 53.309 54.840 -0.592 0.000 0.851 92 L CB 1.906 43.417 42.059 -0.913 0.000 1.424 92 L HN 0.601 nan 8.230 nan 0.000 0.412 93 W N 0.025 121.020 121.300 -0.508 0.000 3.207 93 W HA 0.532 5.192 4.660 0.000 0.000 0.340 93 W C 1.122 177.426 176.519 -0.359 0.000 1.336 93 W CA 0.257 57.261 57.345 -0.569 0.000 1.097 93 W CB 0.934 30.195 29.460 -0.333 0.000 1.671 93 W HN 0.762 nan 8.180 nan 0.000 0.636 94 E N -0.566 119.722 120.200 0.147 0.000 2.274 94 E HA -0.135 4.215 4.350 0.000 0.000 0.194 94 E C 1.463 178.296 176.600 0.389 0.000 0.996 94 E CA 2.062 58.667 56.400 0.342 0.000 0.840 94 E CB -0.561 29.336 29.700 0.328 0.000 0.772 94 E HN 0.254 nan 8.360 nan 0.000 0.491 95 S N -0.389 115.505 115.700 0.322 0.000 2.456 95 S HA 0.041 4.511 4.470 0.000 0.000 0.224 95 S C 0.761 175.591 174.600 0.383 0.000 1.035 95 S CA 0.371 58.748 58.200 0.295 0.000 0.940 95 S CB -0.776 62.594 63.200 0.282 0.000 0.799 95 S HN 0.638 nan 8.310 nan 0.000 0.508 96 H N -1.330 117.953 119.070 0.355 0.000 2.960 96 H HA 0.706 5.263 4.556 0.000 0.000 0.323 96 H C -1.887 173.686 175.328 0.410 0.000 1.326 96 H CA -0.998 55.268 56.048 0.364 0.000 1.124 96 H CB 1.000 30.879 29.762 0.195 0.000 1.853 96 H HN 0.016 nan 8.280 nan 0.000 0.536 97 V N 1.947 122.085 119.914 0.374 0.000 2.547 97 V HA 0.399 4.520 4.120 0.000 0.000 0.299 97 V C -0.586 175.612 176.094 0.174 0.000 1.040 97 V CA -0.629 61.765 62.300 0.157 0.000 0.913 97 V CB 0.931 32.943 31.823 0.316 0.000 0.992 97 V HN 0.628 nan 8.190 nan 0.000 0.449 98 F N 3.064 123.021 119.950 0.011 0.000 2.577 98 F HA 0.932 5.459 4.527 0.000 0.000 0.318 98 F C -0.814 174.791 175.800 -0.324 0.000 1.065 98 F CA -1.363 56.488 58.000 -0.248 0.000 0.929 98 F CB 1.745 40.525 39.000 -0.365 0.000 1.237 98 F HN 0.135 nan 8.300 nan 0.000 0.468 99 V N 2.255 121.980 119.914 -0.316 0.000 2.482 99 V HA 0.366 4.486 4.120 0.000 0.000 0.295 99 V C -1.286 174.742 176.094 -0.111 0.000 1.026 99 V CA -0.883 61.285 62.300 -0.219 0.000 0.856 99 V CB 0.942 32.512 31.823 -0.422 0.000 1.001 99 V HN 0.921 nan 8.190 nan 0.000 0.424 100 W N 3.486 124.950 121.300 0.273 0.000 2.820 100 W HA 0.739 5.399 4.660 0.000 0.000 0.350 100 W C -0.847 175.823 176.519 0.252 0.000 1.116 100 W CA -0.990 56.474 57.345 0.199 0.000 1.146 100 W CB 2.210 31.729 29.460 0.098 0.000 1.433 100 W HN 0.531 nan 8.180 nan 0.000 0.561 101 F N 2.094 122.204 119.950 0.266 0.000 2.477 101 F HA 0.818 5.345 4.527 0.000 0.000 0.335 101 F C -0.734 174.908 175.800 -0.264 0.000 1.130 101 F CA -1.062 56.814 58.000 -0.206 0.000 0.948 101 F CB 0.513 39.386 39.000 -0.210 0.000 1.154 101 F HN 0.318 nan 8.300 nan 0.000 0.439 102 A N 6.534 128.551 122.820 -1.340 0.000 2.454 102 A HA 0.871 5.191 4.320 0.000 0.000 0.302 102 A C -1.522 175.347 177.584 -1.192 0.000 1.079 102 A CA -0.760 50.572 52.037 -1.176 0.000 0.731 102 A CB 1.361 19.809 19.000 -0.921 0.000 1.299 102 A HN 0.746 nan 8.150 nan 0.000 0.413 103 I N 3.039 123.188 120.570 -0.702 0.000 2.517 103 I HA 0.300 4.471 4.170 0.000 0.000 0.280 103 I C -0.418 175.578 176.117 -0.202 0.000 1.061 103 I CA -0.176 60.885 61.300 -0.398 0.000 1.091 103 I CB 1.162 38.987 38.000 -0.291 0.000 1.205 103 I HN 0.709 nan 8.210 nan 0.000 0.459 104 I N 1.921 122.419 120.570 -0.119 0.000 2.924 104 I HA 0.338 4.508 4.170 0.000 0.000 0.316 104 I C 1.444 177.591 176.117 0.049 0.000 1.014 104 I CA -0.645 60.631 61.300 -0.040 0.000 1.106 104 I CB 0.831 38.752 38.000 -0.132 0.000 1.311 104 I HN 0.635 nan 8.210 nan 0.000 0.502 105 Y N 2.007 122.318 120.300 0.019 0.000 2.172 105 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 105 Y C 1.964 177.872 175.900 0.015 0.000 1.209 105 Y CA 2.220 60.336 58.100 0.028 0.000 1.171 105 Y CB -0.568 37.920 38.460 0.047 0.000 0.965 105 Y HN 0.677 nan 8.280 nan 0.000 0.520 106 E N 0.194 120.092 120.200 -0.504 0.000 2.333 106 E HA -0.116 4.234 4.350 0.000 0.000 0.198 106 E C 0.904 177.338 176.600 -0.277 0.000 1.007 106 E CA 0.739 56.792 56.400 -0.579 0.000 0.845 106 E CB -0.241 29.209 29.700 -0.417 0.000 0.766 106 E HN 0.322 nan 8.360 nan 0.000 0.507 107 S N 2.488 118.109 115.700 -0.132 0.000 2.509 107 S HA 0.024 4.494 4.470 0.000 0.000 0.287 107 S C -1.279 173.304 174.600 -0.029 0.000 1.248 107 S CA -1.341 56.845 58.200 -0.024 0.000 1.089 107 S CB 0.778 64.033 63.200 0.091 0.000 0.900 107 S HN -0.008 nan 8.310 nan 0.000 0.496 108 P HA 0.006 nan 4.420 nan 0.000 0.230 108 P C 0.653 177.913 177.300 -0.067 0.000 1.158 108 P CA 0.753 63.820 63.100 -0.056 0.000 0.769 108 P CB 0.094 31.759 31.700 -0.058 0.000 0.807 109 I N 0.104 120.621 120.570 -0.088 0.000 3.424 109 I HA 0.141 4.311 4.170 0.000 0.000 0.339 109 I C 1.610 177.498 176.117 -0.380 0.000 1.549 109 I CA -0.426 60.726 61.300 -0.247 0.000 1.049 109 I CB 0.025 37.822 38.000 -0.339 0.000 1.439 109 I HN -0.222 nan 8.210 nan 0.000 0.500 110 K N 0.010 120.370 120.400 -0.067 0.000 2.365 110 K HA -0.147 4.173 4.320 0.000 0.000 0.199 110 K C 1.425 178.039 176.600 0.023 0.000 1.045 110 K CA 1.052 57.407 56.287 0.115 0.000 0.962 110 K CB -0.022 32.562 32.500 0.141 0.000 0.759 110 K HN 0.519 nan 8.250 nan 0.000 0.469 111 E N 1.496 121.659 120.200 -0.061 0.000 2.107 111 E HA -0.181 4.169 4.350 0.000 0.000 0.191 111 E C 1.242 177.792 176.600 -0.083 0.000 0.982 111 E CA 1.081 57.453 56.400 -0.046 0.000 0.809 111 E CB 0.199 29.870 29.700 -0.048 0.000 0.756 111 E HN 0.379 nan 8.360 nan 0.000 0.459 112 E N -0.266 119.815 120.200 -0.198 0.000 2.046 112 E HA -0.150 4.201 4.350 0.000 0.000 0.190 112 E C 1.761 178.282 176.600 -0.132 0.000 0.982 112 E CA 1.180 57.458 56.400 -0.203 0.000 0.800 112 E CB -0.319 29.198 29.700 -0.305 0.000 0.756 112 E HN 0.357 nan 8.360 nan 0.000 0.449 113 Y N 0.386 120.662 120.300 -0.039 0.000 2.151 113 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 113 Y C 2.452 178.305 175.900 -0.079 0.000 1.166 113 Y CA 1.267 59.336 58.100 -0.053 0.000 1.163 113 Y CB -1.285 37.157 38.460 -0.029 0.000 0.974 113 Y HN 0.132 nan 8.280 nan 0.000 0.511 114 G N -0.058 108.805 108.800 0.106 0.000 2.446 114 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 114 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 114 G C 1.694 176.586 174.900 -0.014 0.000 1.168 114 G CA 1.044 46.173 45.100 0.049 0.000 0.771 114 G HN 0.352 nan 8.290 nan 0.000 0.551 115 K N -0.501 119.892 120.400 -0.012 0.000 2.148 115 K HA 0.051 4.372 4.320 0.000 0.000 0.204 115 K C 2.305 178.878 176.600 -0.046 0.000 1.050 115 K CA 0.657 56.931 56.287 -0.021 0.000 0.942 115 K CB -0.171 32.316 32.500 -0.022 0.000 0.724 115 K HN 0.273 nan 8.250 nan 0.000 0.446 116 L N 1.041 122.232 121.223 -0.053 0.000 2.179 116 L HA -0.042 4.298 4.340 0.000 0.000 0.208 116 L C 1.725 178.513 176.870 -0.137 0.000 1.096 116 L CA 1.264 56.068 54.840 -0.060 0.000 0.779 116 L CB -0.041 42.008 42.059 -0.017 0.000 0.922 116 L HN 0.086 nan 8.230 nan 0.000 0.443 117 L N -0.899 120.161 121.223 -0.271 0.000 2.156 117 L HA -0.127 4.213 4.340 0.000 0.000 0.208 117 L C 2.412 178.934 176.870 -0.581 0.000 1.095 117 L CA 1.210 55.692 54.840 -0.598 0.000 0.770 117 L CB -0.503 40.871 42.059 -1.141 0.000 0.914 117 L HN 0.358 nan 8.230 nan 0.000 0.439 118 E N 0.194 120.213 120.200 -0.301 0.000 2.204 118 E HA -0.146 4.204 4.350 0.000 0.000 0.194 118 E C 2.024 178.630 176.600 0.010 0.000 0.989 118 E CA 0.737 57.139 56.400 0.004 0.000 0.824 118 E CB 0.295 30.043 29.700 0.080 0.000 0.756 118 E HN 0.274 nan 8.360 nan 0.000 0.477 119 V N 0.997 120.891 119.914 -0.033 0.000 2.951 119 V HA -0.075 4.045 4.120 0.000 0.000 0.255 119 V C 0.564 176.659 176.094 0.001 0.000 1.088 119 V CA 1.266 63.561 62.300 -0.008 0.000 1.109 119 V CB -0.259 31.556 31.823 -0.014 0.000 0.724 119 V HN 0.230 nan 8.190 nan 0.000 0.471 120 N N -0.635 118.056 118.700 -0.016 0.000 2.338 120 N HA 0.111 4.851 4.740 0.000 0.000 0.251 120 N C 1.324 176.873 175.510 0.064 0.000 1.199 120 N CA -0.112 52.952 53.050 0.023 0.000 0.879 120 N CB 0.401 38.906 38.487 0.029 0.000 1.159 120 N HN 0.396 nan 8.380 nan 0.000 0.514 121 Q N 0.898 120.749 119.800 0.085 0.000 2.135 121 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 121 Q C 1.680 177.769 176.000 0.149 0.000 0.981 121 Q CA 1.469 57.383 55.803 0.185 0.000 0.856 121 Q CB 0.160 29.027 28.738 0.214 0.000 0.902 121 Q HN 0.474 nan 8.270 nan 0.000 0.425 122 E N -1.050 119.206 120.200 0.093 0.000 2.072 122 E HA -0.151 4.199 4.350 0.000 0.000 0.191 122 E C 1.624 178.265 176.600 0.068 0.000 0.985 122 E CA 1.567 58.008 56.400 0.068 0.000 0.801 122 E CB 0.145 29.870 29.700 0.040 0.000 0.750 122 E HN 0.380 nan 8.360 nan 0.000 0.452 123 T N 1.036 115.633 114.554 0.072 0.000 2.821 123 T HA -0.061 4.290 4.350 0.000 0.000 0.267 123 T C 1.888 176.648 174.700 0.101 0.000 1.046 123 T CA 0.846 62.974 62.100 0.046 0.000 1.139 123 T CB -0.063 68.835 68.868 0.051 0.000 0.871 123 T HN 0.166 nan 8.240 nan 0.000 0.454 124 I N 1.144 121.867 120.570 0.255 0.000 2.252 124 I HA -0.148 4.022 4.170 0.000 0.000 0.245 124 I C 2.697 179.027 176.117 0.356 0.000 1.102 124 I CA 1.076 62.648 61.300 0.454 0.000 1.385 124 I CB -0.641 37.628 38.000 0.448 0.000 1.064 124 I HN 0.211 nan 8.210 nan 0.000 0.414 125 T N 0.610 115.313 114.554 0.247 0.000 2.788 125 T HA -0.225 4.125 4.350 0.000 0.000 0.268 125 T C 1.918 176.680 174.700 0.103 0.000 1.044 125 T CA 1.460 63.671 62.100 0.186 0.000 1.139 125 T CB -0.183 68.756 68.868 0.118 0.000 0.867 125 T HN 0.321 nan 8.240 nan 0.000 0.454 126 K N 0.978 121.408 120.400 0.051 0.000 2.097 126 K HA -0.048 4.272 4.320 0.000 0.000 0.205 126 K C 1.800 178.352 176.600 -0.079 0.000 1.050 126 K CA 1.180 57.457 56.287 -0.017 0.000 0.938 126 K CB 0.010 32.486 32.500 -0.041 0.000 0.718 126 K HN 0.197 nan 8.250 nan 0.000 0.442 127 N N 0.288 118.906 118.700 -0.136 0.000 2.373 127 N HA 0.021 4.761 4.740 0.000 0.000 0.181 127 N C -0.199 175.212 175.510 -0.167 0.000 1.082 127 N CA 0.295 53.179 53.050 -0.278 0.000 0.885 127 N CB 0.605 38.605 38.487 -0.812 0.000 0.977 127 N HN 0.128 nan 8.380 nan 0.000 0.462 128 I N 3.265 123.813 120.570 -0.037 0.000 2.297 128 I HA 0.296 4.466 4.170 0.000 0.000 0.291 128 I C -2.153 173.818 176.117 -0.244 0.000 1.033 128 I CA -2.542 58.640 61.300 -0.196 0.000 1.253 128 I CB 0.747 38.780 38.000 0.055 0.000 1.396 128 I HN -0.317 nan 8.210 nan 0.000 0.476 129 P HA 0.031 nan 4.420 nan 0.000 0.266 129 P C 0.290 177.605 177.300 0.026 0.000 1.193 129 P CA 0.052 63.046 63.100 -0.176 0.000 0.770 129 P CB 0.821 32.436 31.700 -0.141 0.000 0.836 130 D N 0.046 120.498 120.400 0.087 0.000 2.263 130 D HA -0.124 4.516 4.640 0.000 0.000 0.208 130 D C 1.608 178.022 176.300 0.190 0.000 0.971 130 D CA 1.319 55.403 54.000 0.141 0.000 0.867 130 D CB -0.345 40.516 40.800 0.102 0.000 0.929 130 D HN 0.345 nan 8.370 nan 0.000 0.492 131 S N -0.749 115.082 115.700 0.218 0.000 2.555 131 S HA -0.025 4.445 4.470 0.000 0.000 0.230 131 S C 0.710 175.481 174.600 0.284 0.000 0.978 131 S CA -0.174 58.159 58.200 0.221 0.000 0.934 131 S CB -0.286 63.030 63.200 0.193 0.000 0.766 131 S HN -0.067 nan 8.310 nan 0.000 0.533 132 F N 2.340 122.306 119.950 0.027 0.000 2.390 132 F HA 0.581 5.108 4.527 0.001 0.000 0.307 132 F C 0.571 176.376 175.800 0.010 0.000 1.227 132 F CA -1.475 56.513 58.000 -0.020 0.000 1.179 132 F CB 0.955 39.911 39.000 -0.073 0.000 1.280 132 F HN 0.098 nan 8.300 nan 0.000 0.548 133 V N -1.927 118.044 119.914 0.094 0.000 3.078 133 V HA 0.666 4.786 4.120 0.000 0.000 0.311 133 V C -1.721 174.483 176.094 0.183 0.000 1.138 133 V CA -1.261 61.148 62.300 0.182 0.000 1.007 133 V CB 1.727 33.641 31.823 0.151 0.000 1.045 133 V HN 0.707 nan 8.190 nan 0.000 0.432 134 W N 0.445 121.947 121.300 0.336 0.000 2.820 134 W HA 0.863 5.524 4.660 0.000 0.000 0.350 134 W C 0.129 176.751 176.519 0.172 0.000 1.116 134 W CA -0.407 57.089 57.345 0.251 0.000 1.146 134 W CB 2.059 31.574 29.460 0.092 0.000 1.433 134 W HN 0.895 nan 8.180 nan 0.000 0.561 135 S N -0.054 115.767 115.700 0.201 0.000 2.537 135 S HA 0.652 5.122 4.470 0.000 0.000 0.270 135 S C -0.403 174.171 174.600 -0.044 0.000 1.142 135 S CA -0.020 58.183 58.200 0.006 0.000 0.870 135 S CB 1.377 64.424 63.200 -0.256 0.000 1.112 135 S HN 0.746 nan 8.310 nan 0.000 0.466 136 A N 2.285 125.097 122.820 -0.013 0.000 2.390 136 A HA 0.492 4.812 4.320 0.000 0.000 0.232 136 A C 0.010 177.580 177.584 -0.024 0.000 1.233 136 A CA 0.212 52.241 52.037 -0.013 0.000 0.907 136 A CB -0.138 18.865 19.000 0.005 0.000 0.967 136 A HN 0.731 nan 8.150 nan 0.000 0.512 137 D N -1.251 119.120 120.400 -0.049 0.000 2.591 137 D HA 0.111 4.752 4.640 0.000 0.000 0.222 137 D C 0.700 176.965 176.300 -0.058 0.000 1.360 137 D CA -0.422 53.559 54.000 -0.033 0.000 0.967 137 D CB 0.549 41.324 40.800 -0.041 0.000 1.456 137 D HN 0.278 nan 8.370 nan 0.000 0.588 138 H N 1.828 120.809 119.070 -0.148 0.000 2.545 138 H HA -0.045 4.512 4.556 0.000 0.000 0.282 138 H C 1.003 176.344 175.328 0.020 0.000 1.020 138 H CA 1.514 57.459 56.048 -0.171 0.000 1.243 138 H CB -0.374 29.205 29.762 -0.305 0.000 1.377 138 H HN 0.348 nan 8.280 nan 0.000 0.581 139 T N -1.938 112.373 114.554 -0.406 0.000 3.100 139 T HA 0.108 4.458 4.350 0.000 0.000 0.253 139 T C 0.607 175.430 174.700 0.204 0.000 1.118 139 T CA -0.332 61.686 62.100 -0.137 0.000 1.058 139 T CB 0.248 68.990 68.868 -0.212 0.000 0.953 139 T HN 0.011 nan 8.240 nan 0.000 0.515 140 K N 2.211 122.685 120.400 0.123 0.000 2.207 140 K HA 0.359 4.679 4.320 0.000 0.000 0.255 140 K C -2.009 174.519 176.600 -0.120 0.000 0.941 140 K CA -2.696 53.615 56.287 0.041 0.000 0.825 140 K CB 1.900 34.385 32.500 -0.024 0.000 1.119 140 K HN -0.083 nan 8.250 nan 0.000 0.430 141 P HA -0.083 nan 4.420 nan 0.000 0.223 141 P C 0.611 177.694 177.300 -0.362 0.000 1.151 141 P CA 0.395 62.923 63.100 -0.954 0.000 0.787 141 P CB 0.260 31.161 31.700 -1.331 0.000 0.788 142 G N 1.000 109.670 108.800 -0.217 0.000 2.484 142 G HA2 0.349 4.309 3.960 0.000 0.000 0.235 142 G HA3 0.349 4.309 3.960 0.000 0.000 0.235 142 G C -0.072 174.826 174.900 -0.004 0.000 1.282 142 G CA 0.009 45.043 45.100 -0.111 0.000 0.857 142 G HN 0.242 nan 8.290 nan 0.000 0.571 143 V N -0.671 119.259 119.914 0.026 0.000 3.159 143 V HA 0.669 4.789 4.120 0.000 0.000 0.308 143 V C -0.936 175.258 176.094 0.166 0.000 1.190 143 V CA -1.400 60.995 62.300 0.159 0.000 1.037 143 V CB 2.168 34.122 31.823 0.218 0.000 1.060 143 V HN 0.858 nan 8.190 nan 0.000 0.437 144 H N 1.827 121.000 119.070 0.170 0.000 2.551 144 H HA 0.505 5.061 4.556 0.000 0.000 0.321 144 H C -0.370 175.092 175.328 0.224 0.000 1.028 144 H CA -0.574 55.567 56.048 0.155 0.000 1.215 144 H CB 1.371 31.218 29.762 0.142 0.000 1.414 144 H HN 0.780 nan 8.280 nan 0.000 0.480 145 K N 3.275 123.914 120.400 0.398 0.000 2.412 145 K HA -0.079 4.241 4.320 0.000 0.000 0.281 145 K C 1.150 177.988 176.600 0.396 0.000 1.027 145 K CA -0.039 56.441 56.287 0.322 0.000 0.989 145 K CB 1.184 33.794 32.500 0.182 0.000 0.935 145 K HN 0.547 nan 8.250 nan 0.000 0.475 146 Q N 2.508 122.536 119.800 0.380 0.000 2.124 146 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 146 Q C 1.743 177.882 176.000 0.231 0.000 0.977 146 Q CA 2.324 58.353 55.803 0.377 0.000 0.850 146 Q CB -0.160 28.834 28.738 0.427 0.000 0.901 146 Q HN 0.731 nan 8.270 nan 0.000 0.429 147 S N -0.347 115.469 115.700 0.193 0.000 2.400 147 S HA -0.179 4.291 4.470 0.000 0.000 0.232 147 S C 0.807 175.479 174.600 0.119 0.000 1.025 147 S CA 0.905 59.185 58.200 0.134 0.000 0.993 147 S CB -0.556 62.710 63.200 0.109 0.000 0.808 147 S HN 0.668 nan 8.310 nan 0.000 0.478 151 K N 0.759 121.115 120.400 -0.072 0.000 2.057 151 K HA -0.089 4.231 4.320 0.000 0.000 0.206 151 K C 1.555 178.085 176.600 -0.116 0.000 1.050 151 K CA 1.307 57.545 56.287 -0.083 0.000 0.935 151 K CB 0.107 32.582 32.500 -0.041 0.000 0.715 151 K HN 0.385 nan 8.250 nan 0.000 0.439 152 E N 0.278 120.421 120.200 -0.095 0.000 2.152 152 E HA -0.185 4.165 4.350 0.000 0.000 0.192 152 E C 1.905 178.414 176.600 -0.152 0.000 0.983 152 E CA 0.890 57.231 56.400 -0.098 0.000 0.818 152 E CB 0.196 29.860 29.700 -0.061 0.000 0.758 152 E HN 0.400 nan 8.360 nan 0.000 0.467 153 Q N 0.018 119.714 119.800 -0.173 0.000 2.079 153 Q HA -0.152 4.189 4.340 0.000 0.000 0.200 153 Q C 2.226 177.975 176.000 -0.419 0.000 0.974 153 Q CA 0.988 56.652 55.803 -0.231 0.000 0.840 153 Q CB -0.028 28.598 28.738 -0.187 0.000 0.898 153 Q HN 0.240 nan 8.270 nan 0.000 0.430 154 L N 0.958 121.869 121.223 -0.520 0.000 2.217 154 L HA -0.102 4.238 4.340 0.000 0.000 0.211 154 L C 2.053 178.315 176.870 -1.013 0.000 1.107 154 L CA 1.680 55.994 54.840 -0.875 0.000 0.783 154 L CB -0.190 41.409 42.059 -0.767 0.000 0.919 154 L HN -0.012 nan 8.230 nan 0.000 0.442 155 K N -1.629 118.463 120.400 -0.513 0.000 2.076 155 K HA -0.140 4.180 4.320 0.000 0.000 0.204 155 K C 2.098 178.567 176.600 -0.218 0.000 1.051 155 K CA 1.421 57.539 56.287 -0.280 0.000 0.949 155 K CB -0.171 32.272 32.500 -0.095 0.000 0.726 155 K HN 0.338 nan 8.250 nan 0.000 0.443 156 T N 0.648 115.071 114.554 -0.219 0.000 2.915 156 T HA -0.103 4.248 4.350 0.000 0.000 0.269 156 T C 1.761 176.365 174.700 -0.161 0.000 1.071 156 T CA 0.873 62.889 62.100 -0.139 0.000 1.132 156 T CB -0.090 68.710 68.868 -0.114 0.000 0.878 156 T HN 0.206 nan 8.240 nan 0.000 0.479 157 L N 0.122 121.154 121.223 -0.317 0.000 2.093 157 L HA 0.126 4.466 4.340 0.000 0.000 0.208 157 L C 1.804 178.596 176.870 -0.130 0.000 1.085 157 L CA 1.721 56.381 54.840 -0.300 0.000 0.755 157 L CB -0.604 41.128 42.059 -0.545 0.000 0.904 157 L HN 0.262 nan 8.230 nan 0.000 0.435 158 F N -0.148 119.733 119.950 -0.114 0.000 2.293 158 F HA -0.049 4.478 4.527 0.000 0.000 0.297 158 F C 2.441 178.223 175.800 -0.031 0.000 1.089 158 F CA 0.774 58.737 58.000 -0.061 0.000 1.377 158 F CB -0.933 38.029 39.000 -0.063 0.000 1.051 158 F HN 0.176 nan 8.300 nan 0.000 0.511 159 E N 0.172 120.450 120.200 0.130 0.000 2.072 159 E HA -0.161 4.189 4.350 0.000 0.000 0.191 159 E C 2.251 178.880 176.600 0.048 0.000 0.985 159 E CA 0.885 57.327 56.400 0.071 0.000 0.801 159 E CB -0.201 29.516 29.700 0.028 0.000 0.750 159 E HN 0.370 nan 8.360 nan 0.000 0.452 160 R N 0.424 120.941 120.500 0.028 0.000 2.189 160 R HA -0.095 4.245 4.340 0.000 0.000 0.223 160 R C 2.370 178.697 176.300 0.045 0.000 1.092 160 R CA 0.449 56.562 56.100 0.022 0.000 0.989 160 R CB -0.250 30.050 30.300 0.000 0.000 0.876 160 R HN 0.117 nan 8.270 nan 0.000 0.457 161 L N 1.829 123.097 121.223 0.075 0.000 2.141 161 L HA -0.187 4.153 4.340 0.000 0.000 0.209 161 L C 2.074 178.991 176.870 0.079 0.000 1.094 161 L CA 1.751 56.648 54.840 0.095 0.000 0.763 161 L CB -0.183 41.964 42.059 0.146 0.000 0.908 161 L HN 0.196 nan 8.230 nan 0.000 0.437 162 Q N -3.676 116.164 119.800 0.066 0.000 2.356 162 Q HA 0.070 4.410 4.340 0.000 0.000 0.205 162 Q C 1.236 177.254 176.000 0.030 0.000 0.901 162 Q CA 0.882 56.710 55.803 0.042 0.000 0.938 162 Q CB 0.014 28.773 28.738 0.034 0.000 1.081 162 Q HN 0.309 nan 8.270 nan 0.000 0.517 163 T N 0.506 115.079 114.554 0.032 0.000 3.053 163 T HA 0.145 4.495 4.350 0.000 0.000 0.236 163 T C 0.500 175.213 174.700 0.021 0.000 0.996 163 T CA 0.128 62.241 62.100 0.021 0.000 1.185 163 T CB 0.367 69.244 68.868 0.015 0.000 0.892 163 T HN 0.004 nan 8.240 nan 0.000 0.432 164 V N 5.263 125.190 119.914 0.022 0.000 2.432 164 V HA 0.139 4.259 4.120 0.000 0.000 0.271 164 V C 1.451 177.566 176.094 0.035 0.000 1.046 164 V CA -0.568 61.743 62.300 0.018 0.000 0.945 164 V CB 1.227 33.053 31.823 0.007 0.000 0.992 164 V HN 0.439 nan 8.190 nan 0.000 0.471 165 K N 4.772 125.195 120.400 0.038 0.000 2.152 165 K HA -0.166 4.154 4.320 0.000 0.000 0.206 165 K C 0.983 177.649 176.600 0.110 0.000 1.048 165 K CA 1.450 57.786 56.287 0.082 0.000 0.933 165 K CB -0.093 32.456 32.500 0.081 0.000 0.721 165 K HN 0.558 nan 8.250 nan 0.000 0.447 166 K N 0.945 121.342 120.400 -0.005 0.000 2.410 166 K HA 0.251 4.571 4.320 0.000 0.000 0.200 166 K C 0.113 176.708 176.600 -0.008 0.000 1.023 166 K CA -0.176 56.054 56.287 -0.096 0.000 1.149 166 K CB 0.775 33.126 32.500 -0.249 0.000 0.859 166 K HN 0.149 nan 8.250 nan 0.000 0.514 167 A N 1.750 124.592 122.820 0.037 0.000 2.327 167 A HA 0.286 4.606 4.320 0.000 0.000 0.283 167 A C -0.244 177.381 177.584 0.068 0.000 1.127 167 A CA -0.368 51.691 52.037 0.037 0.000 0.810 167 A CB 0.509 19.527 19.000 0.031 0.000 1.066 167 A HN 0.185 nan 8.150 nan 0.000 0.492 168 E N 0.566 120.795 120.200 0.048 0.000 2.370 168 E HA 0.635 4.985 4.350 0.000 0.000 0.259 168 E C -1.521 175.090 176.600 0.019 0.000 0.947 168 E CA -0.943 55.478 56.400 0.035 0.000 0.809 168 E CB 1.761 31.476 29.700 0.026 0.000 1.300 168 E HN 0.385 nan 8.360 nan 0.000 0.419 169 L N 2.244 123.454 121.223 -0.021 0.000 2.491 169 L HA 0.452 4.792 4.340 0.000 0.000 0.267 169 L C -2.077 174.740 176.870 -0.089 0.000 0.971 169 L CA -0.463 54.408 54.840 0.053 0.000 0.857 169 L CB 0.877 43.041 42.059 0.175 0.000 1.226 169 L HN 0.497 nan 8.230 nan 0.000 0.408 170 L N 4.989 126.129 121.223 -0.137 0.000 2.385 170 L HA 0.617 4.957 4.340 0.000 0.000 0.273 170 L C -0.569 176.215 176.870 -0.144 0.000 0.990 170 L CA -0.225 54.345 54.840 -0.451 0.000 0.821 170 L CB 2.023 43.275 42.059 -1.344 0.000 1.279 170 L HN 0.633 nan 8.230 nan 0.000 0.412 171 C N 2.174 121.525 119.300 0.085 0.000 2.482 171 C HA 1.004 5.464 4.460 0.000 0.000 0.317 171 C C 0.331 175.568 174.990 0.413 0.000 1.197 171 C CA 0.469 59.468 59.018 -0.032 0.000 1.432 171 C CB 0.338 27.717 27.740 -0.602 0.000 2.062 171 C HN 1.039 nan 8.230 nan 0.000 0.471 172 G N 4.078 113.040 108.800 0.270 0.000 2.435 172 G HA2 0.506 4.466 3.960 0.000 0.000 0.228 172 G HA3 0.506 4.466 3.960 0.000 0.000 0.228 172 G C -1.386 173.136 174.900 -0.629 0.000 1.198 172 G CA 0.151 45.197 45.100 -0.090 0.000 0.948 172 G HN 1.407 nan 8.290 nan 0.000 0.487 173 I N -2.659 117.480 120.570 -0.718 0.000 3.074 173 I HA 0.801 4.971 4.170 0.000 0.000 0.310 173 I C -1.207 174.642 176.117 -0.446 0.000 1.153 173 I CA -1.119 59.786 61.300 -0.657 0.000 0.993 173 I CB 2.425 39.986 38.000 -0.731 0.000 1.237 173 I HN 0.451 nan 8.210 nan 0.000 0.443 174 Q N 3.667 123.301 119.800 -0.277 0.000 2.340 174 Q HA 0.626 4.966 4.340 0.000 0.000 0.268 174 Q C -1.563 174.415 176.000 -0.036 0.000 1.031 174 Q CA -0.793 54.944 55.803 -0.111 0.000 0.804 174 Q CB 3.171 31.827 28.738 -0.136 0.000 1.286 174 Q HN 0.579 nan 8.270 nan 0.000 0.448 175 L N 2.995 124.265 121.223 0.078 0.000 2.295 175 L HA 0.301 4.641 4.340 0.000 0.000 0.281 175 L C -0.004 176.984 176.870 0.198 0.000 1.018 175 L CA -0.936 53.974 54.840 0.117 0.000 0.841 175 L CB 1.141 43.303 42.059 0.171 0.000 1.218 175 L HN 0.399 nan 8.230 nan 0.000 0.424 176 Q N 2.344 122.216 119.800 0.121 0.000 2.386 176 Q HA -0.053 4.287 4.340 0.000 0.000 0.282 176 Q C 1.038 177.084 176.000 0.077 0.000 1.050 176 Q CA 0.239 56.108 55.803 0.110 0.000 0.918 176 Q CB 1.107 29.865 28.738 0.033 0.000 1.266 176 Q HN 0.483 nan 8.270 nan 0.000 0.423 177 K N 1.906 122.293 120.400 -0.022 0.000 2.074 177 K HA -0.285 4.035 4.320 0.000 0.000 0.209 177 K C 1.454 177.874 176.600 -0.301 0.000 1.048 177 K CA 1.997 58.037 56.287 -0.412 0.000 0.926 177 K CB 0.157 32.303 32.500 -0.589 0.000 0.713 177 K HN 0.498 nan 8.250 nan 0.000 0.444 178 E N 0.896 121.005 120.200 -0.151 0.000 2.110 178 E HA -0.182 4.168 4.350 0.000 0.000 0.193 178 E C 1.589 178.162 176.600 -0.044 0.000 0.988 178 E CA 1.746 58.089 56.400 -0.095 0.000 0.804 178 E CB 0.076 29.743 29.700 -0.056 0.000 0.745 178 E HN 0.410 nan 8.360 nan 0.000 0.458 179 E N -0.571 119.626 120.200 -0.004 0.000 2.028 179 E HA -0.142 4.208 4.350 0.000 0.000 0.191 179 E C 2.170 178.811 176.600 0.068 0.000 0.988 179 E CA 1.464 57.886 56.400 0.037 0.000 0.799 179 E CB -0.077 29.660 29.700 0.062 0.000 0.755 179 E HN 0.136 nan 8.360 nan 0.000 0.447 180 V N 1.801 121.782 119.914 0.112 0.000 2.469 180 V HA -0.238 3.882 4.120 0.000 0.000 0.251 180 V C 2.255 178.391 176.094 0.071 0.000 1.064 180 V CA 1.403 63.805 62.300 0.170 0.000 1.066 180 V CB -0.469 31.579 31.823 0.376 0.000 0.667 180 V HN 0.277 nan 8.190 nan 0.000 0.461 181 L N -0.573 120.653 121.223 0.005 0.000 2.395 181 L HA 0.029 4.369 4.340 0.000 0.000 0.218 181 L C 1.089 177.955 176.870 -0.006 0.000 1.130 181 L CA 0.609 55.441 54.840 -0.013 0.000 0.826 181 L CB -0.336 41.676 42.059 -0.078 0.000 0.941 181 L HN 0.442 nan 8.230 nan 0.000 0.451 185 N N -0.511 118.200 118.700 0.018 0.000 2.018 185 N HA -0.259 4.481 4.740 0.000 0.000 0.196 185 N C 1.338 176.907 175.510 0.100 0.000 1.043 185 N CA 2.630 55.704 53.050 0.039 0.000 0.856 185 N CB -0.044 38.435 38.487 -0.013 0.000 1.042 185 N HN 0.651 nan 8.380 nan 0.000 0.423 186 Q N 0.398 120.229 119.800 0.052 0.000 2.135 186 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 186 Q C 1.728 177.767 176.000 0.065 0.000 0.981 186 Q CA 1.479 57.309 55.803 0.045 0.000 0.856 186 Q CB -0.696 28.056 28.738 0.024 0.000 0.902 186 Q HN 0.661 nan 8.270 nan 0.000 0.425 187 E N -0.019 120.230 120.200 0.081 0.000 2.150 187 E HA -0.138 4.212 4.350 0.000 0.000 0.193 187 E C 1.689 178.357 176.600 0.113 0.000 0.985 187 E CA 0.478 56.925 56.400 0.079 0.000 0.814 187 E CB -0.091 29.655 29.700 0.077 0.000 0.752 187 E HN 0.329 nan 8.360 nan 0.000 0.466 188 F N 1.268 121.212 119.950 -0.011 0.000 2.102 188 F HA -0.130 4.397 4.527 0.001 0.000 0.298 188 F C 1.871 177.670 175.800 -0.001 0.000 1.105 188 F CA 1.285 59.276 58.000 -0.015 0.000 1.239 188 F CB -0.209 38.770 39.000 -0.035 0.000 0.991 188 F HN -0.021 nan 8.300 nan 0.000 0.474 189 L N -0.196 121.035 121.223 0.012 0.000 2.141 189 L HA -0.190 4.150 4.340 0.000 0.000 0.209 189 L C 2.422 179.316 176.870 0.041 0.000 1.094 189 L CA 1.334 56.178 54.840 0.007 0.000 0.763 189 L CB -0.760 41.296 42.059 -0.005 0.000 0.908 189 L HN 0.213 nan 8.230 nan 0.000 0.437 190 Q N 0.089 119.894 119.800 0.009 0.000 2.172 190 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 190 Q C 2.314 178.281 176.000 -0.054 0.000 0.964 190 Q CA 1.326 57.135 55.803 0.010 0.000 0.855 190 Q CB 0.056 28.804 28.738 0.017 0.000 0.918 190 Q HN 0.198 nan 8.270 nan 0.000 0.444 191 R N -0.057 120.373 120.500 -0.118 0.000 2.075 191 R HA -0.043 4.297 4.340 0.000 0.000 0.232 191 R C 2.300 178.421 176.300 -0.298 0.000 1.126 191 R CA 1.379 57.377 56.100 -0.170 0.000 0.963 191 R CB -0.708 29.491 30.300 -0.169 0.000 0.858 191 R HN 0.406 nan 8.270 nan 0.000 0.435 192 I N 0.712 121.019 120.570 -0.438 0.000 2.202 192 I HA -0.254 3.916 4.170 0.000 0.000 0.242 192 I C 2.133 177.839 176.117 -0.686 0.000 1.091 192 I CA 1.561 62.427 61.300 -0.723 0.000 1.368 192 I CB -0.400 37.057 38.000 -0.905 0.000 1.058 192 I HN 0.095 nan 8.210 nan 0.000 0.410 193 D N 1.054 121.332 120.400 -0.202 0.000 2.123 193 D HA -0.233 4.407 4.640 0.000 0.000 0.196 193 D C 1.767 178.071 176.300 0.007 0.000 0.992 193 D CA 1.492 55.543 54.000 0.084 0.000 0.833 193 D CB 0.031 40.973 40.800 0.236 0.000 0.954 193 D HN 0.215 nan 8.370 nan 0.000 0.455 194 D N -0.384 119.993 120.400 -0.040 0.000 2.144 194 D HA -0.087 4.553 4.640 0.000 0.000 0.200 194 D C 1.993 178.313 176.300 0.034 0.000 0.978 194 D CA 1.166 55.172 54.000 0.010 0.000 0.833 194 D CB -0.380 40.428 40.800 0.013 0.000 0.961 194 D HN 0.317 nan 8.370 nan 0.000 0.470 195 A N 0.532 123.299 122.820 -0.089 0.000 1.933 195 A HA -0.161 4.159 4.320 0.000 0.000 0.218 195 A C 1.925 179.564 177.584 0.092 0.000 1.175 195 A CA 0.894 52.914 52.037 -0.028 0.000 0.628 195 A CB -0.803 17.990 19.000 -0.345 0.000 0.814 195 A HN 0.085 nan 8.150 nan 0.000 0.444 196 F N 0.399 120.324 119.950 -0.042 0.000 2.171 196 F HA -0.086 4.441 4.527 0.000 0.000 0.300 196 F C 2.194 177.988 175.800 -0.010 0.000 1.090 196 F CA 1.347 59.287 58.000 -0.100 0.000 1.293 196 F CB -0.553 38.259 39.000 -0.313 0.000 1.013 196 F HN 0.191 nan 8.300 nan 0.000 0.486 197 K N -0.429 120.089 120.400 0.198 0.000 2.097 197 K HA -0.177 4.144 4.320 0.000 0.000 0.206 197 K C 2.053 178.760 176.600 0.178 0.000 1.049 197 K CA 1.133 57.506 56.287 0.143 0.000 0.933 197 K CB -0.172 32.387 32.500 0.098 0.000 0.717 197 K HN 0.194 nan 8.250 nan 0.000 0.442 198 Q N 0.141 120.071 119.800 0.215 0.000 2.123 198 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 198 Q C 1.950 178.151 176.000 0.336 0.000 0.966 198 Q CA 0.927 56.856 55.803 0.211 0.000 0.845 198 Q CB 0.005 28.830 28.738 0.145 0.000 0.907 198 Q HN 0.192 nan 8.270 nan 0.000 0.439 199 L N 0.330 121.769 121.223 0.360 0.000 2.341 199 L HA 0.097 4.438 4.340 0.000 0.000 0.214 199 L C 2.135 179.129 176.870 0.207 0.000 1.115 199 L CA 0.921 55.944 54.840 0.305 0.000 0.820 199 L CB -1.321 41.065 42.059 0.546 0.000 0.944 199 L HN 0.052 nan 8.230 nan 0.000 0.452 200 A N 0.326 123.319 122.820 0.288 0.000 1.948 200 A HA -0.288 4.033 4.320 0.000 0.000 0.220 200 A C 2.139 179.831 177.584 0.180 0.000 1.177 200 A CA 2.116 54.300 52.037 0.246 0.000 0.636 200 A CB -1.072 18.023 19.000 0.158 0.000 0.815 200 A HN 0.519 nan 8.150 nan 0.000 0.449 201 F N -0.418 119.549 119.950 0.029 0.000 2.365 201 F HA 0.033 4.560 4.527 0.000 0.000 0.300 201 F C 1.536 177.275 175.800 -0.101 0.000 1.090 201 F CA 0.944 58.936 58.000 -0.012 0.000 1.408 201 F CB -0.640 38.349 39.000 -0.020 0.000 1.060 201 F HN 0.108 nan 8.300 nan 0.000 0.534 202 L N -0.835 119.706 121.223 -1.137 0.000 2.141 202 L HA -0.175 4.165 4.340 0.000 0.000 0.209 202 L C 2.510 178.825 176.870 -0.925 0.000 1.094 202 L CA 1.423 55.523 54.840 -1.232 0.000 0.763 202 L CB -0.869 40.249 42.059 -1.569 0.000 0.908 202 L HN 0.275 nan 8.230 nan 0.000 0.437 203 Y N 0.807 120.669 120.300 -0.731 0.000 2.200 203 Y HA -0.178 4.373 4.550 0.000 0.000 0.290 203 Y C 2.741 178.587 175.900 -0.091 0.000 1.137 203 Y CA 1.362 59.311 58.100 -0.252 0.000 1.163 203 Y CB -0.053 38.476 38.460 0.115 0.000 0.988 203 Y HN -0.048 nan 8.280 nan 0.000 0.518 204 R N -0.634 119.892 120.500 0.042 0.000 2.120 204 R HA -0.149 4.191 4.340 0.000 0.000 0.234 204 R C 1.950 178.220 176.300 -0.050 0.000 1.123 204 R CA 1.306 57.433 56.100 0.045 0.000 0.975 204 R CB -0.398 29.977 30.300 0.126 0.000 0.866 204 R HN 0.310 nan 8.270 nan 0.000 0.446 205 L N 0.214 121.375 121.223 -0.104 0.000 2.017 205 L HA -0.177 4.163 4.340 0.000 0.000 0.208 205 L C 2.716 179.545 176.870 -0.069 0.000 1.073 205 L CA 2.228 57.022 54.840 -0.076 0.000 0.745 205 L CB -1.028 40.962 42.059 -0.116 0.000 0.894 205 L HN 0.315 nan 8.230 nan 0.000 0.432 206 T N -3.844 110.624 114.554 -0.143 0.000 2.951 206 T HA -0.230 4.120 4.350 0.000 0.000 0.268 206 T C 1.818 176.483 174.700 -0.059 0.000 1.073 206 T CA 1.146 63.212 62.100 -0.057 0.000 1.134 206 T CB -0.332 68.323 68.868 -0.355 0.000 0.884 206 T HN 0.372 nan 8.240 nan 0.000 0.479 207 Q N 0.945 120.622 119.800 -0.206 0.000 2.152 207 Q HA -0.197 4.144 4.340 0.000 0.000 0.206 207 Q C 2.375 178.365 176.000 -0.015 0.000 0.985 207 Q CA 1.714 57.431 55.803 -0.144 0.000 0.863 207 Q CB -0.172 28.512 28.738 -0.090 0.000 0.904 207 Q HN 0.657 nan 8.270 nan 0.000 0.422 208 K N -0.530 119.870 120.400 0.000 0.000 2.025 208 K HA -0.109 4.212 4.320 0.000 0.000 0.207 208 K C 1.964 178.578 176.600 0.023 0.000 1.049 208 K CA 1.233 57.531 56.287 0.018 0.000 0.933 208 K CB -0.195 32.315 32.500 0.016 0.000 0.714 208 K HN 0.181 nan 8.250 nan 0.000 0.438 209 V N 1.243 121.179 119.914 0.036 0.000 2.626 209 V HA -0.122 3.998 4.120 0.000 0.000 0.252 209 V C 0.842 176.941 176.094 0.009 0.000 1.067 209 V CA 2.055 64.364 62.300 0.015 0.000 1.081 209 V CB -0.305 31.520 31.823 0.004 0.000 0.686 209 V HN 0.375 nan 8.190 nan 0.000 0.468 210 T N 1.574 116.167 114.554 0.066 0.000 3.473 210 T HA 0.281 4.631 4.350 0.000 0.000 0.247 210 T C 0.211 174.934 174.700 0.040 0.000 1.010 210 T CA 0.100 62.238 62.100 0.063 0.000 0.940 210 T CB -0.454 68.487 68.868 0.122 0.000 1.068 210 T HN 0.657 nan 8.240 nan 0.000 0.604 211 Q N 0.000 119.813 119.800 0.022 0.000 2.315 211 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 211 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 211 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 211 Q HN 0.000 nan 8.270 nan 0.000 0.481