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 1hg5_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSAVSKTVCK ATTHEIMGPK KKHLDYLIQC TNEMNVNIPQ LADSLFERTT DATA SEQUENCE NSSWVVVFKS LITTHHLMVY GNERFIQYLA SRNTLFNLSN FLDKSGLQGY DATA SEQUENCE DMSTFIRRYS RYLNEKAVSY RQVAFDFTKV KRGADGVMRT MNTEKLLKTV DATA SEQUENCE PIIQNQMDAL LDFNVNSNEL TNGVINAAFM LLFKDAIRLF AAYNEGIINL DATA SEQUENCE LEKYFDMKKN QCKEGLDIYK KFLTRMTRIS EFLKVAEQVG IDRGDIPDLS DATA SEQUENCE QAPSSLLDAL EQH 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.924 174.900 0.040 0.000 0.946 19 G CA 0.000 45.124 45.100 0.039 0.000 0.502 20 S N 0.764 116.481 115.700 0.029 0.000 2.380 20 S HA -0.111 4.360 4.470 0.001 0.000 0.229 20 S C 2.633 177.244 174.600 0.019 0.000 1.043 20 S CA 2.723 60.934 58.200 0.019 0.000 1.038 20 S CB -0.651 62.555 63.200 0.011 0.000 0.872 20 S HN 1.299 nan 8.310 nan 0.000 0.456 21 A N 0.295 123.139 122.820 0.039 0.000 1.972 21 A HA -0.010 4.310 4.320 0.001 0.000 0.219 21 A C 2.279 179.910 177.584 0.078 0.000 1.169 21 A CA 1.664 53.725 52.037 0.040 0.000 0.635 21 A CB -0.741 18.322 19.000 0.105 0.000 0.810 21 A HN 0.450 nan 8.150 nan 0.000 0.446 22 V N -0.369 119.623 119.914 0.131 0.000 2.323 22 V HA -0.181 3.939 4.120 0.001 0.000 0.244 22 V C 2.868 179.005 176.094 0.072 0.000 1.041 22 V CA 2.268 64.658 62.300 0.150 0.000 1.025 22 V CB -0.672 31.217 31.823 0.110 0.000 0.656 22 V HN 0.711 nan 8.190 nan 0.000 0.451 23 S N -0.516 115.209 115.700 0.042 0.000 2.383 23 S HA -0.211 4.260 4.470 0.001 0.000 0.227 23 S C 2.074 176.668 174.600 -0.011 0.000 1.026 23 S CA 1.580 59.794 58.200 0.022 0.000 0.981 23 S CB -0.232 62.982 63.200 0.024 0.000 0.818 23 S HN 0.572 nan 8.310 nan 0.000 0.472 24 K N -0.038 120.342 120.400 -0.034 0.000 2.097 24 K HA -0.038 4.283 4.320 0.001 0.000 0.206 24 K C 2.191 178.708 176.600 -0.138 0.000 1.049 24 K CA 1.747 57.987 56.287 -0.078 0.000 0.933 24 K CB -0.401 32.042 32.500 -0.094 0.000 0.717 24 K HN 0.389 nan 8.250 nan 0.000 0.442 25 T N 0.762 115.230 114.554 -0.143 0.000 2.821 25 T HA -0.084 4.267 4.350 0.001 0.000 0.267 25 T C 1.905 176.526 174.700 -0.130 0.000 1.046 25 T CA 0.844 62.822 62.100 -0.204 0.000 1.139 25 T CB -0.059 68.721 68.868 -0.146 0.000 0.871 25 T HN -0.057 nan 8.240 nan 0.000 0.454 26 V N 0.888 120.774 119.914 -0.047 0.000 2.343 26 V HA -0.219 3.902 4.120 0.001 0.000 0.247 26 V C 2.787 178.850 176.094 -0.053 0.000 1.051 26 V CA 1.421 63.710 62.300 -0.020 0.000 1.036 26 V CB -0.671 31.162 31.823 0.017 0.000 0.654 26 V HN 0.605 nan 8.190 nan 0.000 0.451 27 C N -0.374 118.884 119.300 -0.070 0.000 2.429 27 C HA -0.147 4.314 4.460 0.001 0.000 0.277 27 C C 2.700 177.620 174.990 -0.116 0.000 1.262 27 C CA 0.948 59.922 59.018 -0.073 0.000 1.733 27 C CB -0.985 26.720 27.740 -0.058 0.000 2.010 27 C HN 0.534 nan 8.230 nan 0.000 0.483 28 K N 0.966 121.233 120.400 -0.221 0.000 2.211 28 K HA -0.060 4.260 4.320 0.001 0.000 0.203 28 K C 2.073 178.560 176.600 -0.189 0.000 1.050 28 K CA 1.383 57.471 56.287 -0.332 0.000 0.945 28 K CB -0.225 31.790 32.500 -0.808 0.000 0.732 28 K HN 0.493 nan 8.250 nan 0.000 0.451 29 A N 1.146 123.889 122.820 -0.129 0.000 2.119 29 A HA -0.066 4.255 4.320 0.001 0.000 0.217 29 A C 1.593 179.168 177.584 -0.013 0.000 1.153 29 A CA 1.426 53.467 52.037 0.008 0.000 0.692 29 A CB -0.220 18.793 19.000 0.021 0.000 0.799 29 A HN 0.354 nan 8.150 nan 0.000 0.458 30 T N -1.471 113.055 114.554 -0.047 0.000 3.355 30 T HA 0.327 4.677 4.350 0.001 0.000 0.276 30 T C 0.347 174.983 174.700 -0.105 0.000 1.003 30 T CA 0.218 62.277 62.100 -0.067 0.000 0.943 30 T CB -0.845 67.988 68.868 -0.057 0.000 1.158 30 T HN 0.365 nan 8.240 nan 0.000 0.513 31 T N -1.033 113.474 114.554 -0.078 0.000 2.766 31 T HA 0.209 4.560 4.350 0.001 0.000 0.295 31 T C 0.883 175.502 174.700 -0.135 0.000 1.024 31 T CA -0.262 61.800 62.100 -0.064 0.000 1.018 31 T CB 0.385 69.251 68.868 -0.004 0.000 1.002 31 T HN 0.343 nan 8.240 nan 0.000 0.532 32 H N -0.693 118.328 119.070 -0.082 0.000 2.568 32 H HA 0.105 4.662 4.556 0.001 0.000 0.281 32 H C 1.053 176.305 175.328 -0.127 0.000 1.028 32 H CA 0.906 56.884 56.048 -0.117 0.000 1.199 32 H CB -0.082 29.631 29.762 -0.082 0.000 1.352 32 H HN 0.736 nan 8.280 nan 0.000 0.605 33 E N 1.103 121.296 120.200 -0.011 0.000 2.354 33 E HA 0.043 4.394 4.350 0.001 0.000 0.269 33 E C -0.361 176.195 176.600 -0.074 0.000 1.036 33 E CA -0.401 55.985 56.400 -0.023 0.000 0.876 33 E CB 0.631 30.327 29.700 -0.008 0.000 1.009 33 E HN 0.313 nan 8.360 nan 0.000 0.416 34 I N 6.739 127.281 120.570 -0.047 0.000 2.204 34 I HA 0.130 4.301 4.170 0.001 0.000 0.291 34 I C -0.068 176.037 176.117 -0.020 0.000 1.153 34 I CA 0.050 61.324 61.300 -0.043 0.000 1.546 34 I CB -0.863 37.163 38.000 0.042 0.000 1.490 34 I HN 0.457 nan 8.210 nan 0.000 0.697 35 M N 0.894 120.464 119.600 -0.050 0.000 2.682 35 M HA 0.677 5.158 4.480 0.001 0.000 0.272 35 M C -0.114 176.146 176.300 -0.066 0.000 1.232 35 M CA -0.869 54.403 55.300 -0.045 0.000 0.849 35 M CB 1.118 33.696 32.600 -0.036 0.000 1.695 35 M HN 0.096 nan 8.290 nan 0.000 0.481 36 G N 0.789 109.547 108.800 -0.069 0.000 2.699 36 G HA2 0.515 4.475 3.960 0.001 0.000 0.246 36 G HA3 0.515 4.475 3.960 0.001 0.000 0.246 36 G C -2.791 172.070 174.900 -0.065 0.000 1.219 36 G CA -0.995 44.058 45.100 -0.078 0.000 0.866 36 G HN 0.529 nan 8.290 nan 0.000 0.572 37 P HA 0.095 nan 4.420 nan 0.000 0.266 37 P C -0.089 177.164 177.300 -0.077 0.000 1.195 37 P CA 0.189 63.266 63.100 -0.039 0.000 0.768 37 P CB 0.501 32.175 31.700 -0.044 0.000 0.838 38 K N 2.384 122.747 120.400 -0.061 0.000 2.326 38 K HA 0.022 4.343 4.320 0.001 0.000 0.275 38 K C 1.477 177.956 176.600 -0.202 0.000 1.018 38 K CA -0.222 55.971 56.287 -0.156 0.000 0.962 38 K CB 0.530 32.878 32.500 -0.254 0.000 0.953 38 K HN 0.381 nan 8.250 nan 0.000 0.475 39 K N 3.380 123.664 120.400 -0.194 0.000 2.089 39 K HA -0.283 4.037 4.320 0.001 0.000 0.210 39 K C 1.780 178.283 176.600 -0.162 0.000 1.048 39 K CA 2.194 58.375 56.287 -0.177 0.000 0.926 39 K CB 0.044 32.461 32.500 -0.138 0.000 0.714 39 K HN 0.573 nan 8.250 nan 0.000 0.448 40 K N -0.650 119.609 120.400 -0.235 0.000 2.063 40 K HA -0.208 4.113 4.320 0.001 0.000 0.208 40 K C 1.788 178.316 176.600 -0.120 0.000 1.048 40 K CA 1.783 57.941 56.287 -0.216 0.000 0.928 40 K CB -0.405 31.932 32.500 -0.272 0.000 0.713 40 K HN 0.270 nan 8.250 nan 0.000 0.442 41 H N 1.125 120.179 119.070 -0.028 0.000 2.363 41 H HA 0.024 4.581 4.556 0.001 0.000 0.301 41 H C 2.315 177.661 175.328 0.029 0.000 1.074 41 H CA 1.354 57.398 56.048 -0.008 0.000 1.354 41 H CB -0.459 29.278 29.762 -0.041 0.000 1.397 41 H HN 0.141 nan 8.280 nan 0.000 0.516 42 L N 0.599 121.857 121.223 0.058 0.000 2.012 42 L HA -0.206 4.134 4.340 0.001 0.000 0.210 42 L C 2.131 179.041 176.870 0.067 0.000 1.073 42 L CA 1.433 56.280 54.840 0.011 0.000 0.748 42 L CB -0.339 41.587 42.059 -0.221 0.000 0.891 42 L HN 0.131 nan 8.230 nan 0.000 0.431 43 D N -1.119 119.308 120.400 0.045 0.000 2.144 43 D HA -0.227 4.414 4.640 0.001 0.000 0.199 43 D C 1.904 178.252 176.300 0.079 0.000 0.984 43 D CA 1.201 55.229 54.000 0.047 0.000 0.834 43 D CB -0.170 40.641 40.800 0.018 0.000 0.955 43 D HN 0.327 nan 8.370 nan 0.000 0.465 44 Y N 1.150 121.457 120.300 0.011 0.000 2.200 44 Y HA -0.092 4.458 4.550 0.001 0.000 0.290 44 Y C 2.138 178.042 175.900 0.005 0.000 1.137 44 Y CA 1.180 59.290 58.100 0.016 0.000 1.163 44 Y CB -0.266 38.218 38.460 0.041 0.000 0.988 44 Y HN -0.099 nan 8.280 nan 0.000 0.518 45 L N -0.465 120.848 121.223 0.150 0.000 2.083 45 L HA -0.230 4.111 4.340 0.001 0.000 0.209 45 L C 2.366 179.193 176.870 -0.071 0.000 1.083 45 L CA 1.319 56.175 54.840 0.027 0.000 0.752 45 L CB -0.563 41.524 42.059 0.047 0.000 0.899 45 L HN 0.257 nan 8.230 nan 0.000 0.433 46 I N -0.412 120.137 120.570 -0.034 0.000 2.226 46 I HA -0.297 3.874 4.170 0.001 0.000 0.245 46 I C 2.694 178.764 176.117 -0.079 0.000 1.100 46 I CA 1.079 62.352 61.300 -0.045 0.000 1.374 46 I CB -0.160 37.847 38.000 0.012 0.000 1.057 46 I HN 0.314 nan 8.210 nan 0.000 0.413 47 Q N 0.587 120.319 119.800 -0.113 0.000 2.124 47 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 47 Q C 2.296 178.183 176.000 -0.189 0.000 0.977 47 Q CA 1.953 57.665 55.803 -0.152 0.000 0.850 47 Q CB -0.468 28.148 28.738 -0.202 0.000 0.901 47 Q HN 0.522 nan 8.270 nan 0.000 0.429 48 C N -0.067 119.085 119.300 -0.247 0.000 2.413 48 C HA -0.144 4.316 4.460 0.001 0.000 0.277 48 C C 2.715 177.643 174.990 -0.102 0.000 1.265 48 C CA 1.594 60.495 59.018 -0.194 0.000 1.752 48 C CB -1.544 26.096 27.740 -0.166 0.000 1.998 48 C HN 0.808 nan 8.230 nan 0.000 0.489 49 T N -0.970 113.530 114.554 -0.090 0.000 2.995 49 T HA -0.094 4.257 4.350 0.001 0.000 0.269 49 T C 1.314 176.001 174.700 -0.022 0.000 1.091 49 T CA 1.374 63.449 62.100 -0.041 0.000 1.128 49 T CB -0.472 68.362 68.868 -0.057 0.000 0.891 49 T HN 0.490 nan 8.240 nan 0.000 0.492 50 N N 1.290 119.965 118.700 -0.041 0.000 2.467 50 N HA 0.049 4.789 4.740 0.001 0.000 0.184 50 N C -0.046 175.447 175.510 -0.029 0.000 1.106 50 N CA 0.401 53.436 53.050 -0.026 0.000 0.892 50 N CB 0.150 38.621 38.487 -0.027 0.000 0.969 50 N HN 0.573 nan 8.380 nan 0.000 0.454 51 E N 0.635 120.809 120.200 -0.042 0.000 2.174 51 E HA 0.169 4.519 4.350 0.001 0.000 0.282 51 E C 0.982 177.568 176.600 -0.023 0.000 0.992 51 E CA -0.229 56.149 56.400 -0.038 0.000 0.803 51 E CB 1.498 31.165 29.700 -0.055 0.000 1.090 51 E HN 0.113 nan 8.360 nan 0.000 0.396 52 M N 1.889 121.480 119.600 -0.015 0.000 2.346 52 M HA -0.171 4.310 4.480 0.001 0.000 0.263 52 M C 0.905 177.199 176.300 -0.011 0.000 1.064 52 M CA 1.307 56.601 55.300 -0.009 0.000 1.083 52 M CB -0.207 32.390 32.600 -0.005 0.000 1.399 52 M HN 0.255 nan 8.290 nan 0.000 0.435 53 N N -0.557 118.135 118.700 -0.014 0.000 2.336 53 N HA 0.092 4.833 4.740 0.001 0.000 0.189 53 N C -0.384 175.116 175.510 -0.016 0.000 1.113 53 N CA 0.099 53.141 53.050 -0.013 0.000 0.858 53 N CB 0.512 38.992 38.487 -0.011 0.000 0.970 53 N HN -0.005 nan 8.380 nan 0.000 0.471 54 V N 1.236 121.137 119.914 -0.021 0.000 2.649 54 V HA 0.086 4.207 4.120 0.001 0.000 0.292 54 V C 0.398 176.478 176.094 -0.024 0.000 1.055 54 V CA -0.753 61.534 62.300 -0.021 0.000 1.023 54 V CB 1.360 33.166 31.823 -0.029 0.000 0.992 54 V HN 0.265 nan 8.190 nan 0.000 0.480 55 N N 4.444 123.128 118.700 -0.026 0.000 2.439 55 N HA 0.114 4.855 4.740 0.001 0.000 0.243 55 N C 0.945 176.412 175.510 -0.072 0.000 1.088 55 N CA -0.488 52.533 53.050 -0.049 0.000 0.940 55 N CB 0.785 39.248 38.487 -0.041 0.000 1.180 55 N HN 0.529 nan 8.380 nan 0.000 0.505 56 I N 4.873 125.380 120.570 -0.104 0.000 2.194 56 I HA -0.177 3.994 4.170 0.001 0.000 0.246 56 I C -0.726 175.230 176.117 -0.269 0.000 1.093 56 I CA 1.189 62.414 61.300 -0.124 0.000 1.355 56 I CB -2.096 35.830 38.000 -0.123 0.000 1.046 56 I HN 0.443 nan 8.210 nan 0.000 0.413 57 P HA -0.162 nan 4.420 nan 0.000 0.218 57 P C 1.733 178.960 177.300 -0.122 0.000 1.148 57 P CA 1.396 64.194 63.100 -0.503 0.000 0.822 57 P CB -0.056 31.380 31.700 -0.440 0.000 0.784 58 Q N -1.188 118.572 119.800 -0.067 0.000 2.123 58 Q HA -0.121 4.220 4.340 0.001 0.000 0.199 58 Q C 2.068 178.100 176.000 0.052 0.000 0.966 58 Q CA 0.840 56.648 55.803 0.009 0.000 0.845 58 Q CB -0.820 27.922 28.738 0.007 0.000 0.907 58 Q HN 0.187 nan 8.270 nan 0.000 0.439 59 L N 1.127 122.380 121.223 0.049 0.000 1.989 59 L HA -0.147 4.193 4.340 0.001 0.000 0.211 59 L C 2.224 179.193 176.870 0.165 0.000 1.071 59 L CA 2.275 57.177 54.840 0.103 0.000 0.749 59 L CB -0.978 41.148 42.059 0.111 0.000 0.890 59 L HN 0.120 nan 8.230 nan 0.000 0.431 60 A N -0.930 122.017 122.820 0.211 0.000 1.908 60 A HA -0.247 4.074 4.320 0.001 0.000 0.218 60 A C 2.091 179.877 177.584 0.337 0.000 1.181 60 A CA 1.998 54.202 52.037 0.278 0.000 0.627 60 A CB -0.919 18.314 19.000 0.388 0.000 0.818 60 A HN 0.592 nan 8.150 nan 0.000 0.445 61 D N -0.208 120.387 120.400 0.325 0.000 2.144 61 D HA -0.065 4.576 4.640 0.001 0.000 0.200 61 D C 2.251 178.700 176.300 0.248 0.000 0.978 61 D CA 1.475 55.679 54.000 0.340 0.000 0.833 61 D CB -0.160 40.748 40.800 0.180 0.000 0.961 61 D HN 0.418 nan 8.370 nan 0.000 0.470 62 S N 0.460 116.257 115.700 0.162 0.000 2.399 62 S HA -0.073 4.397 4.470 0.001 0.000 0.231 62 S C 2.207 176.873 174.600 0.110 0.000 1.022 62 S CA 0.470 58.741 58.200 0.119 0.000 0.983 62 S CB -0.060 63.191 63.200 0.084 0.000 0.803 62 S HN 0.270 nan 8.310 nan 0.000 0.480 63 L N -0.353 120.923 121.223 0.089 0.000 2.072 63 L HA 0.008 4.349 4.340 0.001 0.000 0.205 63 L C 2.078 178.966 176.870 0.030 0.000 1.079 63 L CA 1.089 55.943 54.840 0.024 0.000 0.752 63 L CB -0.524 41.522 42.059 -0.022 0.000 0.906 63 L HN 0.233 nan 8.230 nan 0.000 0.436 64 F N 0.499 120.560 119.950 0.185 0.000 2.171 64 F HA -0.238 4.289 4.527 0.001 0.000 0.300 64 F C 2.652 178.537 175.800 0.140 0.000 1.090 64 F CA 1.696 59.805 58.000 0.181 0.000 1.293 64 F CB -0.453 38.592 39.000 0.075 0.000 1.013 64 F HN 0.179 nan 8.300 nan 0.000 0.486 65 E N 0.303 120.669 120.200 0.277 0.000 2.110 65 E HA -0.210 4.141 4.350 0.001 0.000 0.193 65 E C 2.247 178.929 176.600 0.136 0.000 0.988 65 E CA 0.894 57.401 56.400 0.179 0.000 0.804 65 E CB 0.056 29.835 29.700 0.132 0.000 0.745 65 E HN 0.123 nan 8.360 nan 0.000 0.458 66 R N 0.196 120.762 120.500 0.110 0.000 2.193 66 R HA -0.076 4.265 4.340 0.001 0.000 0.229 66 R C 2.354 178.697 176.300 0.072 0.000 1.110 66 R CA 1.584 57.724 56.100 0.066 0.000 0.988 66 R CB -1.044 29.274 30.300 0.031 0.000 0.871 66 R HN 0.399 nan 8.270 nan 0.000 0.458 67 T N -2.158 112.467 114.554 0.118 0.000 3.148 67 T HA -0.021 4.329 4.350 0.001 0.000 0.253 67 T C 1.379 176.163 174.700 0.141 0.000 1.134 67 T CA 0.970 63.132 62.100 0.103 0.000 1.051 67 T CB -0.170 68.791 68.868 0.156 0.000 0.959 67 T HN 0.253 nan 8.240 nan 0.000 0.525 68 T N -1.337 113.309 114.554 0.152 0.000 3.086 68 T HA 0.185 4.536 4.350 0.001 0.000 0.250 68 T C 0.672 175.461 174.700 0.149 0.000 1.074 68 T CA -0.657 61.536 62.100 0.156 0.000 0.988 68 T CB -0.329 68.619 68.868 0.133 0.000 0.988 68 T HN 0.345 nan 8.240 nan 0.000 0.530 69 N N 1.831 120.610 118.700 0.132 0.000 2.444 69 N HA 0.028 4.768 4.740 0.001 0.000 0.255 69 N C 1.387 177.020 175.510 0.205 0.000 1.255 69 N CA 0.664 53.792 53.050 0.130 0.000 0.933 69 N CB 1.475 40.004 38.487 0.071 0.000 1.143 69 N HN 0.398 nan 8.380 nan 0.000 0.453 70 S N 0.074 115.884 115.700 0.184 0.000 2.501 70 S HA -0.032 4.438 4.470 0.001 0.000 0.220 70 S C 0.888 175.654 174.600 0.277 0.000 0.997 70 S CA -0.186 58.135 58.200 0.202 0.000 0.919 70 S CB -0.026 63.243 63.200 0.114 0.000 0.778 70 S HN 0.459 nan 8.310 nan 0.000 0.523 71 S N 2.169 118.010 115.700 0.234 0.000 2.499 71 S HA 0.217 4.687 4.470 0.001 0.000 0.275 71 S C 1.111 175.859 174.600 0.247 0.000 1.257 71 S CA -0.619 57.713 58.200 0.221 0.000 1.050 71 S CB 0.091 63.356 63.200 0.109 0.000 0.937 71 S HN 0.642 nan 8.310 nan 0.000 0.490 72 W N 5.485 126.964 121.300 0.298 0.000 2.350 72 W HA -0.107 4.554 4.660 0.001 0.000 0.289 72 W C 0.857 177.471 176.519 0.158 0.000 1.215 72 W CA 1.290 58.789 57.345 0.257 0.000 1.236 72 W CB -1.312 28.336 29.460 0.315 0.000 1.130 72 W HN 0.511 nan 8.180 nan 0.000 0.541 73 V N 1.943 121.322 119.914 -0.892 0.000 2.307 73 V HA -0.308 3.812 4.120 0.001 0.000 0.245 73 V C 2.717 178.577 176.094 -0.390 0.000 1.045 73 V CA 2.092 63.789 62.300 -1.005 0.000 1.024 73 V CB -1.339 29.864 31.823 -1.033 0.000 0.651 73 V HN 0.077 nan 8.190 nan 0.000 0.449 74 V N -0.096 119.600 119.914 -0.363 0.000 2.287 74 V HA -0.247 3.873 4.120 0.001 0.000 0.248 74 V C 2.450 178.477 176.094 -0.111 0.000 1.053 74 V CA 2.132 64.275 62.300 -0.263 0.000 1.027 74 V CB -0.536 31.098 31.823 -0.315 0.000 0.646 74 V HN 0.405 nan 8.190 nan 0.000 0.447 75 V N -1.072 118.796 119.914 -0.077 0.000 2.358 75 V HA -0.216 3.905 4.120 0.001 0.000 0.246 75 V C 2.218 178.309 176.094 -0.006 0.000 1.047 75 V CA 2.028 64.271 62.300 -0.096 0.000 1.035 75 V CB -0.703 30.951 31.823 -0.281 0.000 0.658 75 V HN 0.490 nan 8.190 nan 0.000 0.452 76 F N 1.230 121.152 119.950 -0.046 0.000 2.146 76 F HA -0.092 4.436 4.527 0.001 0.000 0.298 76 F C 2.271 178.100 175.800 0.048 0.000 1.096 76 F CA 1.493 59.535 58.000 0.070 0.000 1.275 76 F CB -0.493 38.648 39.000 0.235 0.000 1.008 76 F HN 0.118 nan 8.300 nan 0.000 0.480 77 K N -0.857 119.650 120.400 0.179 0.000 2.148 77 K HA -0.138 4.183 4.320 0.001 0.000 0.204 77 K C 2.429 179.077 176.600 0.080 0.000 1.050 77 K CA 1.331 57.661 56.287 0.071 0.000 0.942 77 K CB -0.385 32.097 32.500 -0.029 0.000 0.724 77 K HN 0.114 nan 8.250 nan 0.000 0.446 78 S N 0.832 116.563 115.700 0.052 0.000 2.383 78 S HA -0.036 4.434 4.470 0.001 0.000 0.227 78 S C 1.830 176.450 174.600 0.033 0.000 1.026 78 S CA 0.792 59.009 58.200 0.029 0.000 0.981 78 S CB -0.122 63.077 63.200 -0.002 0.000 0.818 78 S HN 0.181 nan 8.310 nan 0.000 0.472 79 L N 0.838 122.081 121.223 0.033 0.000 2.056 79 L HA -0.059 4.282 4.340 0.001 0.000 0.207 79 L C 2.373 179.404 176.870 0.268 0.000 1.078 79 L CA 1.259 56.097 54.840 -0.003 0.000 0.749 79 L CB -0.558 41.514 42.059 0.021 0.000 0.901 79 L HN 0.347 nan 8.230 nan 0.000 0.433 80 I N -0.502 120.309 120.570 0.402 0.000 2.226 80 I HA -0.281 3.889 4.170 0.001 0.000 0.245 80 I C 2.524 178.807 176.117 0.277 0.000 1.100 80 I CA 1.538 63.074 61.300 0.393 0.000 1.374 80 I CB -0.572 37.556 38.000 0.213 0.000 1.057 80 I HN 0.268 nan 8.210 nan 0.000 0.413 81 T N 0.045 114.705 114.554 0.177 0.000 2.720 81 T HA -0.184 4.167 4.350 0.001 0.000 0.268 81 T C 1.905 176.715 174.700 0.184 0.000 1.037 81 T CA 2.088 64.272 62.100 0.140 0.000 1.144 81 T CB -0.406 68.508 68.868 0.077 0.000 0.864 81 T HN 0.379 nan 8.240 nan 0.000 0.444 82 T N 0.528 115.206 114.554 0.207 0.000 2.708 82 T HA -0.143 4.207 4.350 0.001 0.000 0.266 82 T C 1.697 176.611 174.700 0.357 0.000 1.037 82 T CA 1.410 63.685 62.100 0.291 0.000 1.146 82 T CB -0.453 68.585 68.868 0.283 0.000 0.865 82 T HN 0.622 nan 8.240 nan 0.000 0.435 83 H N -0.570 118.626 119.070 0.210 0.000 2.321 83 H HA -0.163 4.393 4.556 0.001 0.000 0.300 83 H C 2.503 177.961 175.328 0.217 0.000 1.087 83 H CA 1.723 57.897 56.048 0.211 0.000 1.319 83 H CB -0.008 29.921 29.762 0.279 0.000 1.379 83 H HN 0.445 nan 8.280 nan 0.000 0.501 84 H N 0.257 119.440 119.070 0.188 0.000 2.353 84 H HA -0.091 4.465 4.556 0.001 0.000 0.300 84 H C 2.365 177.774 175.328 0.135 0.000 1.090 84 H CA 1.669 57.802 56.048 0.142 0.000 1.327 84 H CB -0.121 29.719 29.762 0.130 0.000 1.383 84 H HN 0.284 nan 8.280 nan 0.000 0.508 85 L N -0.574 120.720 121.223 0.117 0.000 2.141 85 L HA -0.170 4.171 4.340 0.001 0.000 0.209 85 L C 2.373 179.235 176.870 -0.013 0.000 1.094 85 L CA 1.114 55.871 54.840 -0.139 0.000 0.763 85 L CB -0.307 41.350 42.059 -0.671 0.000 0.908 85 L HN 0.412 nan 8.230 nan 0.000 0.437 86 M N -1.255 118.465 119.600 0.200 0.000 2.319 86 M HA -0.118 4.363 4.480 0.001 0.000 0.265 86 M C 2.053 178.390 176.300 0.062 0.000 1.068 86 M CA 1.051 56.492 55.300 0.235 0.000 1.118 86 M CB -0.014 32.739 32.600 0.255 0.000 1.395 86 M HN 0.092 nan 8.290 nan 0.000 0.435 87 V N -1.863 118.016 119.914 -0.060 0.000 2.599 87 V HA -0.145 3.976 4.120 0.001 0.000 0.245 87 V C 1.208 176.994 176.094 -0.513 0.000 1.046 87 V CA 1.353 63.458 62.300 -0.325 0.000 1.065 87 V CB -0.398 31.099 31.823 -0.544 0.000 0.703 87 V HN 0.361 nan 8.190 nan 0.000 0.464 88 Y N 0.320 120.507 120.300 -0.188 0.000 2.430 88 Y HA 0.544 5.094 4.550 0.001 0.000 0.248 88 Y C 1.563 177.397 175.900 -0.110 0.000 1.108 88 Y CA -0.145 57.845 58.100 -0.185 0.000 1.264 88 Y CB 0.039 38.301 38.460 -0.330 0.000 1.172 88 Y HN 0.231 nan 8.280 nan 0.000 0.520 89 G N 0.155 108.962 108.800 0.011 0.000 2.547 89 G HA2 0.034 3.994 3.960 0.001 0.000 0.291 89 G HA3 0.034 3.994 3.960 0.001 0.000 0.291 89 G C -0.315 174.597 174.900 0.021 0.000 1.211 89 G CA -0.603 44.488 45.100 -0.015 0.000 0.950 89 G HN 0.070 nan 8.290 nan 0.000 0.504 90 N N -0.320 118.395 118.700 0.026 0.000 2.395 90 N HA -0.086 4.655 4.740 0.001 0.000 0.246 90 N C 1.207 176.759 175.510 0.069 0.000 1.246 90 N CA 0.170 53.246 53.050 0.044 0.000 0.879 90 N CB 0.939 39.449 38.487 0.038 0.000 1.098 90 N HN 0.720 nan 8.380 nan 0.000 0.444 91 E N 2.551 122.782 120.200 0.052 0.000 2.267 91 E HA -0.236 4.114 4.350 0.001 0.000 0.197 91 E C 1.732 178.336 176.600 0.008 0.000 0.998 91 E CA 0.923 57.340 56.400 0.028 0.000 0.830 91 E CB 0.118 29.853 29.700 0.058 0.000 0.751 91 E HN 0.629 nan 8.360 nan 0.000 0.491 92 R N -0.274 120.256 120.500 0.051 0.000 2.193 92 R HA -0.164 4.177 4.340 0.001 0.000 0.229 92 R C 2.057 178.408 176.300 0.086 0.000 1.110 92 R CA 1.257 57.390 56.100 0.054 0.000 0.988 92 R CB -0.670 29.665 30.300 0.059 0.000 0.871 92 R HN 0.191 nan 8.270 nan 0.000 0.458 93 F N 1.793 121.725 119.950 -0.029 0.000 2.098 93 F HA -0.023 4.505 4.527 0.001 0.000 0.294 93 F C 2.144 177.922 175.800 -0.036 0.000 1.107 93 F CA 1.125 59.125 58.000 -0.000 0.000 1.234 93 F CB -0.197 38.804 39.000 0.002 0.000 1.002 93 F HN -0.061 nan 8.300 nan 0.000 0.472 94 I N 0.191 120.689 120.570 -0.119 0.000 2.315 94 I HA -0.298 3.872 4.170 0.001 0.000 0.248 94 I C 2.479 178.285 176.117 -0.518 0.000 1.117 94 I CA 1.442 62.523 61.300 -0.364 0.000 1.404 94 I CB -0.485 37.305 38.000 -0.351 0.000 1.071 94 I HN 0.391 nan 8.210 nan 0.000 0.419 95 Q N 0.092 119.600 119.800 -0.486 0.000 2.077 95 Q HA -0.336 4.004 4.340 0.001 0.000 0.206 95 Q C 2.272 178.183 176.000 -0.148 0.000 0.989 95 Q CA 2.456 58.079 55.803 -0.300 0.000 0.853 95 Q CB -0.509 28.164 28.738 -0.107 0.000 0.907 95 Q HN 0.654 nan 8.270 nan 0.000 0.418 96 Y N 0.884 121.056 120.300 -0.214 0.000 2.181 96 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 96 Y C 1.860 177.627 175.900 -0.222 0.000 1.146 96 Y CA 1.689 59.679 58.100 -0.184 0.000 1.164 96 Y CB -0.310 38.050 38.460 -0.168 0.000 0.982 96 Y HN 0.123 nan 8.280 nan 0.000 0.515 97 L N -0.240 120.716 121.223 -0.446 0.000 2.042 97 L HA -0.244 4.097 4.340 0.001 0.000 0.210 97 L C 2.702 179.336 176.870 -0.393 0.000 1.076 97 L CA 1.322 55.882 54.840 -0.467 0.000 0.749 97 L CB -1.101 40.720 42.059 -0.397 0.000 0.893 97 L HN 0.340 nan 8.230 nan 0.000 0.432 98 A N -0.091 122.540 122.820 -0.315 0.000 2.121 98 A HA -0.136 4.185 4.320 0.001 0.000 0.218 98 A C 2.409 179.870 177.584 -0.205 0.000 1.154 98 A CA 1.513 53.428 52.037 -0.203 0.000 0.679 98 A CB -0.440 18.518 19.000 -0.071 0.000 0.795 98 A HN 0.536 nan 8.150 nan 0.000 0.458 99 S N -0.890 114.639 115.700 -0.285 0.000 2.527 99 S HA 0.138 4.608 4.470 0.001 0.000 0.222 99 S C 1.093 175.530 174.600 -0.272 0.000 0.985 99 S CA -0.325 57.734 58.200 -0.235 0.000 0.921 99 S CB -0.083 63.027 63.200 -0.149 0.000 0.772 99 S HN 0.552 nan 8.310 nan 0.000 0.529 100 R N 1.310 121.581 120.500 -0.381 0.000 2.783 100 R HA 0.285 4.626 4.340 0.001 0.000 0.276 100 R C 1.421 177.580 176.300 -0.234 0.000 1.223 100 R CA 0.356 56.254 56.100 -0.338 0.000 1.173 100 R CB 0.072 30.121 30.300 -0.418 0.000 1.157 100 R HN 0.418 nan 8.270 nan 0.000 0.600 101 N N -0.935 117.638 118.700 -0.211 0.000 2.463 101 N HA -0.036 4.705 4.740 0.001 0.000 0.183 101 N C -0.701 174.708 175.510 -0.168 0.000 1.064 101 N CA 0.318 53.272 53.050 -0.161 0.000 0.879 101 N CB 0.668 39.081 38.487 -0.124 0.000 1.148 101 N HN 0.573 nan 8.380 nan 0.000 0.451 102 T N -1.122 113.303 114.554 -0.214 0.000 2.863 102 T HA 0.559 4.910 4.350 0.001 0.000 0.285 102 T C 0.210 174.708 174.700 -0.337 0.000 1.009 102 T CA -0.795 61.174 62.100 -0.218 0.000 0.989 102 T CB 2.330 71.087 68.868 -0.186 0.000 1.004 102 T HN -0.032 nan 8.240 nan 0.000 0.455 103 L N 0.288 121.341 121.223 -0.284 0.000 2.679 103 L HA 0.656 4.996 4.340 0.001 0.000 0.217 103 L C -0.214 176.498 176.870 -0.263 0.000 1.659 103 L CA -1.117 53.515 54.840 -0.346 0.000 2.908 103 L CB 0.242 42.159 42.059 -0.237 0.000 2.698 103 L HN 0.499 nan 8.230 nan 0.000 0.828 104 F N 0.855 120.903 119.950 0.163 0.000 2.396 104 F HA 0.238 4.766 4.527 0.001 0.000 0.343 104 F C 0.201 176.043 175.800 0.070 0.000 1.104 104 F CA -0.343 57.752 58.000 0.160 0.000 1.161 104 F CB 0.254 39.312 39.000 0.096 0.000 1.146 104 F HN 0.178 nan 8.300 nan 0.000 0.522 105 N N 4.000 122.858 118.700 0.263 0.000 2.851 105 N HA 0.392 5.132 4.740 0.001 0.000 0.248 105 N C -0.765 174.847 175.510 0.169 0.000 1.221 105 N CA -0.033 53.113 53.050 0.161 0.000 0.847 105 N CB 0.118 38.663 38.487 0.096 0.000 1.150 105 N HN 0.657 nan 8.380 nan 0.000 0.507 106 L N 1.497 122.817 121.223 0.163 0.000 3.267 106 L HA 0.198 4.539 4.340 0.001 0.000 0.289 106 L C 1.632 178.591 176.870 0.150 0.000 1.260 106 L CA -0.074 54.862 54.840 0.160 0.000 1.034 106 L CB 0.297 42.402 42.059 0.077 0.000 1.413 106 L HN 0.468 nan 8.230 nan 0.000 0.594 107 S N -0.899 114.870 115.700 0.114 0.000 2.440 107 S HA -0.097 4.374 4.470 0.001 0.000 0.238 107 S C 1.231 175.881 174.600 0.083 0.000 1.010 107 S CA 1.120 59.372 58.200 0.087 0.000 0.972 107 S CB -0.172 63.066 63.200 0.064 0.000 0.774 107 S HN 0.474 nan 8.310 nan 0.000 0.501 108 N N 0.141 118.899 118.700 0.097 0.000 2.235 108 N HA 0.317 5.058 4.740 0.001 0.000 0.231 108 N C -0.544 175.008 175.510 0.069 0.000 1.177 108 N CA -0.364 52.724 53.050 0.064 0.000 0.874 108 N CB 0.014 38.523 38.487 0.036 0.000 1.097 108 N HN 0.435 nan 8.380 nan 0.000 0.518 109 F N 1.884 121.839 119.950 0.007 0.000 2.607 109 F HA 0.206 4.733 4.527 0.001 0.000 0.374 109 F C -0.067 175.726 175.800 -0.012 0.000 1.104 109 F CA -0.119 57.885 58.000 0.007 0.000 1.296 109 F CB 0.470 39.478 39.000 0.013 0.000 1.085 109 F HN -0.081 nan 8.300 nan 0.000 0.584 110 L N 6.587 127.214 121.223 -0.993 0.000 2.639 110 L HA 0.316 4.657 4.340 0.001 0.000 0.264 110 L C -1.915 174.506 176.870 -0.748 0.000 0.948 110 L CA -0.521 53.942 54.840 -0.629 0.000 0.912 110 L CB 1.355 43.206 42.059 -0.348 0.000 1.294 110 L HN 0.629 nan 8.230 nan 0.000 0.412 111 D N 3.978 124.080 120.400 -0.497 0.000 2.303 111 D HA 0.349 4.990 4.640 0.001 0.000 0.236 111 D C -0.096 176.044 176.300 -0.267 0.000 1.068 111 D CA -0.058 53.801 54.000 -0.235 0.000 0.830 111 D CB 1.470 42.380 40.800 0.184 0.000 1.109 111 D HN 0.580 nan 8.370 nan 0.000 0.496 112 K N 1.536 121.759 120.400 -0.294 0.000 2.414 112 K HA 0.051 4.371 4.320 0.001 0.000 0.204 112 K C 1.295 177.807 176.600 -0.147 0.000 1.026 112 K CA 0.020 56.038 56.287 -0.448 0.000 1.108 112 K CB 0.458 32.718 32.500 -0.401 0.000 0.855 112 K HN 0.413 nan 8.250 nan 0.000 0.517 113 S N -0.635 115.050 115.700 -0.026 0.000 2.522 113 S HA 0.061 4.531 4.470 0.001 0.000 0.227 113 S C 0.832 175.496 174.600 0.107 0.000 0.986 113 S CA 0.297 58.532 58.200 0.058 0.000 0.929 113 S CB 0.332 63.593 63.200 0.101 0.000 0.769 113 S HN 0.230 nan 8.310 nan 0.000 0.529 114 G N -0.368 108.512 108.800 0.134 0.000 2.506 114 G HA2 0.497 4.458 3.960 0.001 0.000 0.292 114 G HA3 0.497 4.458 3.960 0.001 0.000 0.292 114 G C -0.266 174.760 174.900 0.211 0.000 1.425 114 G CA -0.386 44.814 45.100 0.166 0.000 0.788 114 G HN 0.124 nan 8.290 nan 0.000 0.490 115 L N 0.191 121.520 121.223 0.176 0.000 1.994 115 L HA 0.024 4.365 4.340 0.001 0.000 0.208 115 L C 2.998 179.926 176.870 0.097 0.000 1.071 115 L CA 2.679 57.612 54.840 0.156 0.000 0.745 115 L CB -0.490 41.605 42.059 0.061 0.000 0.892 115 L HN 0.798 nan 8.230 nan 0.000 0.431 116 Q N -0.974 118.849 119.800 0.039 0.000 2.133 116 Q HA -0.255 4.086 4.340 0.001 0.000 0.208 116 Q C 2.014 177.799 176.000 -0.358 0.000 0.991 116 Q CA 1.917 57.657 55.803 -0.105 0.000 0.867 116 Q CB -0.537 28.221 28.738 0.034 0.000 0.911 116 Q HN 0.691 nan 8.270 nan 0.000 0.417 117 G N -0.715 107.976 108.800 -0.182 0.000 2.491 117 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 117 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 117 G C 0.924 175.771 174.900 -0.087 0.000 1.180 117 G CA 1.107 46.099 45.100 -0.180 0.000 0.774 117 G HN 0.423 nan 8.290 nan 0.000 0.562 118 Y N 1.124 121.372 120.300 -0.086 0.000 2.224 118 Y HA -0.076 4.475 4.550 0.001 0.000 0.289 118 Y C 2.697 178.541 175.900 -0.093 0.000 1.146 118 Y CA 1.634 59.692 58.100 -0.070 0.000 1.182 118 Y CB 0.070 38.497 38.460 -0.056 0.000 0.983 118 Y HN 0.161 nan 8.280 nan 0.000 0.524 119 D N -1.144 119.295 120.400 0.064 0.000 2.183 119 D HA -0.115 4.526 4.640 0.001 0.000 0.203 119 D C 1.961 178.269 176.300 0.013 0.000 0.969 119 D CA 0.981 54.987 54.000 0.010 0.000 0.842 119 D CB -0.064 40.733 40.800 -0.005 0.000 0.957 119 D HN 0.240 nan 8.370 nan 0.000 0.484 120 M N 0.052 119.588 119.600 -0.107 0.000 2.388 120 M HA 0.048 4.529 4.480 0.001 0.000 0.265 120 M C 2.043 178.396 176.300 0.088 0.000 1.088 120 M CA 0.516 55.796 55.300 -0.034 0.000 1.134 120 M CB -0.495 31.710 32.600 -0.658 0.000 1.384 120 M HN -0.160 nan 8.290 nan 0.000 0.447 121 S N 0.507 116.249 115.700 0.070 0.000 2.370 121 S HA -0.130 4.340 4.470 0.001 0.000 0.226 121 S C 1.921 176.554 174.600 0.055 0.000 1.033 121 S CA 1.922 60.241 58.200 0.198 0.000 1.011 121 S CB -0.389 62.916 63.200 0.176 0.000 0.852 121 S HN 0.505 nan 8.310 nan 0.000 0.457 122 T N 1.689 116.184 114.554 -0.099 0.000 2.788 122 T HA -0.024 4.326 4.350 0.001 0.000 0.268 122 T C 1.359 175.855 174.700 -0.339 0.000 1.044 122 T CA 1.144 63.084 62.100 -0.266 0.000 1.139 122 T CB -0.431 68.144 68.868 -0.487 0.000 0.867 122 T HN 0.345 nan 8.240 nan 0.000 0.454 123 F N 0.918 120.828 119.950 -0.067 0.000 2.234 123 F HA 0.158 4.686 4.527 0.001 0.000 0.299 123 F C 2.123 177.870 175.800 -0.089 0.000 1.087 123 F CA 0.044 57.998 58.000 -0.077 0.000 1.340 123 F CB -0.788 38.233 39.000 0.034 0.000 1.031 123 F HN 0.122 nan 8.300 nan 0.000 0.500 124 I N -0.066 120.385 120.570 -0.198 0.000 2.208 124 I HA -0.330 3.841 4.170 0.001 0.000 0.245 124 I C 2.436 178.481 176.117 -0.119 0.000 1.097 124 I CA 1.390 62.449 61.300 -0.401 0.000 1.363 124 I CB -0.387 37.322 38.000 -0.485 0.000 1.051 124 I HN 0.074 nan 8.210 nan 0.000 0.413 125 R N 0.369 120.857 120.500 -0.019 0.000 2.073 125 R HA -0.144 4.197 4.340 0.001 0.000 0.234 125 R C 2.445 178.798 176.300 0.088 0.000 1.134 125 R CA 1.377 57.500 56.100 0.038 0.000 0.952 125 R CB -0.314 30.011 30.300 0.042 0.000 0.850 125 R HN 0.337 nan 8.270 nan 0.000 0.433 126 R N -0.897 119.683 120.500 0.133 0.000 2.073 126 R HA -0.110 4.231 4.340 0.001 0.000 0.229 126 R C 2.099 178.653 176.300 0.423 0.000 1.120 126 R CA 1.132 57.376 56.100 0.241 0.000 0.967 126 R CB -0.346 30.091 30.300 0.229 0.000 0.862 126 R HN 0.206 nan 8.270 nan 0.000 0.436 127 Y N 1.698 122.196 120.300 0.330 0.000 2.181 127 Y HA -0.227 4.323 4.550 0.001 0.000 0.288 127 Y C 2.538 178.526 175.900 0.147 0.000 1.146 127 Y CA 1.379 59.665 58.100 0.309 0.000 1.164 127 Y CB -0.503 38.142 38.460 0.308 0.000 0.982 127 Y HN 0.075 nan 8.280 nan 0.000 0.515 128 S N 0.142 115.834 115.700 -0.012 0.000 2.382 128 S HA -0.251 4.219 4.470 0.001 0.000 0.228 128 S C 2.243 176.858 174.600 0.026 0.000 1.027 128 S CA 1.249 59.371 58.200 -0.130 0.000 0.991 128 S CB -0.700 62.424 63.200 -0.126 0.000 0.823 128 S HN 0.576 nan 8.310 nan 0.000 0.469 129 R N -0.202 120.351 120.500 0.088 0.000 2.081 129 R HA -0.163 4.178 4.340 0.001 0.000 0.235 129 R C 2.297 178.643 176.300 0.077 0.000 1.131 129 R CA 1.569 57.726 56.100 0.095 0.000 0.960 129 R CB -0.714 29.655 30.300 0.115 0.000 0.856 129 R HN 0.548 nan 8.270 nan 0.000 0.436 130 Y N 1.353 121.666 120.300 0.022 0.000 2.145 130 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 130 Y C 1.839 177.681 175.900 -0.097 0.000 1.145 130 Y CA 1.825 59.916 58.100 -0.016 0.000 1.148 130 Y CB -0.391 38.078 38.460 0.016 0.000 0.981 130 Y HN 0.041 nan 8.280 nan 0.000 0.507 131 L N 0.247 121.240 121.223 -0.384 0.000 2.079 131 L HA -0.274 4.066 4.340 0.001 0.000 0.210 131 L C 2.126 178.870 176.870 -0.210 0.000 1.081 131 L CA 1.380 55.980 54.840 -0.400 0.000 0.752 131 L CB -0.726 41.182 42.059 -0.251 0.000 0.896 131 L HN 0.283 nan 8.230 nan 0.000 0.433 132 N N -0.006 118.648 118.700 -0.076 0.000 2.120 132 N HA -0.207 4.533 4.740 0.001 0.000 0.188 132 N C 1.869 177.301 175.510 -0.130 0.000 1.024 132 N CA 1.159 54.174 53.050 -0.058 0.000 0.852 132 N CB -0.161 38.329 38.487 0.006 0.000 1.003 132 N HN 0.259 nan 8.380 nan 0.000 0.424 133 E N 1.113 121.212 120.200 -0.168 0.000 2.152 133 E HA -0.057 4.294 4.350 0.001 0.000 0.192 133 E C 1.770 178.246 176.600 -0.208 0.000 0.983 133 E CA 0.866 57.175 56.400 -0.152 0.000 0.818 133 E CB -0.012 29.627 29.700 -0.101 0.000 0.758 133 E HN 0.279 nan 8.360 nan 0.000 0.467 134 K N -0.399 119.774 120.400 -0.379 0.000 2.057 134 K HA -0.124 4.196 4.320 0.001 0.000 0.207 134 K C 1.941 178.433 176.600 -0.179 0.000 1.049 134 K CA 1.288 57.381 56.287 -0.323 0.000 0.931 134 K CB -0.179 32.011 32.500 -0.517 0.000 0.714 134 K HN 0.158 nan 8.250 nan 0.000 0.440 135 A N 0.410 123.125 122.820 -0.176 0.000 1.897 135 A HA -0.068 4.252 4.320 0.001 0.000 0.215 135 A C 2.192 179.718 177.584 -0.097 0.000 1.181 135 A CA 1.277 53.231 52.037 -0.138 0.000 0.620 135 A CB -0.465 18.436 19.000 -0.165 0.000 0.821 135 A HN 0.170 nan 8.150 nan 0.000 0.443 136 V N 0.252 120.103 119.914 -0.105 0.000 2.427 136 V HA -0.205 3.916 4.120 0.001 0.000 0.248 136 V C 2.949 178.991 176.094 -0.088 0.000 1.051 136 V CA 2.263 64.511 62.300 -0.088 0.000 1.048 136 V CB -0.503 31.273 31.823 -0.079 0.000 0.666 136 V HN 0.774 nan 8.190 nan 0.000 0.456 137 S N -0.740 114.905 115.700 -0.092 0.000 2.368 137 S HA -0.291 4.179 4.470 0.001 0.000 0.225 137 S C 2.041 176.486 174.600 -0.258 0.000 1.030 137 S CA 1.873 59.998 58.200 -0.125 0.000 0.999 137 S CB -0.605 62.574 63.200 -0.035 0.000 0.844 137 S HN 0.635 nan 8.310 nan 0.000 0.459 138 Y N 2.287 122.399 120.300 -0.314 0.000 2.128 138 Y HA -0.111 4.439 4.550 0.001 0.000 0.284 138 Y C 2.747 178.489 175.900 -0.263 0.000 1.154 138 Y CA 2.265 60.164 58.100 -0.335 0.000 1.149 138 Y CB -0.430 37.885 38.460 -0.241 0.000 0.976 138 Y HN 0.244 nan 8.280 nan 0.000 0.505 139 R N 0.052 120.543 120.500 -0.015 0.000 2.081 139 R HA -0.212 4.129 4.340 0.001 0.000 0.235 139 R C 2.184 178.405 176.300 -0.132 0.000 1.131 139 R CA 2.059 58.130 56.100 -0.049 0.000 0.960 139 R CB -0.240 30.029 30.300 -0.053 0.000 0.856 139 R HN 0.516 nan 8.270 nan 0.000 0.436 140 Q N -0.386 119.322 119.800 -0.154 0.000 2.167 140 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 140 Q C 1.829 177.711 176.000 -0.197 0.000 0.970 140 Q CA 1.764 57.480 55.803 -0.146 0.000 0.855 140 Q CB 0.318 28.990 28.738 -0.110 0.000 0.911 140 Q HN 0.404 nan 8.270 nan 0.000 0.438 141 V N -5.557 114.139 119.914 -0.363 0.000 3.432 141 V HA 0.585 4.705 4.120 0.001 0.000 0.298 141 V C 0.771 176.600 176.094 -0.442 0.000 1.464 141 V CA 0.284 62.347 62.300 -0.395 0.000 1.046 141 V CB 0.407 31.878 31.823 -0.586 0.000 0.887 141 V HN 0.172 nan 8.190 nan 0.000 0.441 142 A N 0.497 122.971 122.820 -0.577 0.000 2.847 142 A HA -0.174 4.147 4.320 0.001 0.000 0.263 142 A C 0.161 177.375 177.584 -0.616 0.000 1.391 142 A CA 1.875 53.553 52.037 -0.598 0.000 0.866 142 A CB -2.716 16.155 19.000 -0.215 0.000 1.057 142 A HN 2.140 nan 8.150 nan 0.000 0.673 143 F N -3.209 116.240 119.950 -0.835 0.000 2.711 143 F HA 0.770 5.297 4.527 0.001 0.000 0.313 143 F C -0.763 174.735 175.800 -0.503 0.000 1.141 143 F CA -1.344 56.322 58.000 -0.557 0.000 0.941 143 F CB 0.671 39.508 39.000 -0.272 0.000 1.349 143 F HN -0.000 nan 8.300 nan 0.000 0.464 144 D N 1.193 121.585 120.400 -0.013 0.000 2.329 144 D HA 0.266 4.906 4.640 0.001 0.000 0.232 144 D C 0.517 176.860 176.300 0.071 0.000 1.088 144 D CA -0.500 53.486 54.000 -0.023 0.000 0.835 144 D CB 0.675 41.578 40.800 0.172 0.000 1.078 144 D HN 0.426 nan 8.370 nan 0.000 0.495 145 F N 1.491 121.479 119.950 0.064 0.000 2.192 145 F HA -0.193 4.335 4.527 0.001 0.000 0.301 145 F C 2.595 178.473 175.800 0.130 0.000 1.079 145 F CA 1.579 59.665 58.000 0.144 0.000 1.303 145 F CB -1.062 37.964 39.000 0.043 0.000 1.024 145 F HN 0.449 nan 8.300 nan 0.000 0.494 146 T N -2.784 111.943 114.554 0.288 0.000 3.023 146 T HA -0.061 4.289 4.350 0.001 0.000 0.266 146 T C 1.624 176.398 174.700 0.124 0.000 1.093 146 T CA 0.862 63.067 62.100 0.176 0.000 1.129 146 T CB -0.137 68.805 68.868 0.124 0.000 0.899 146 T HN 0.283 nan 8.240 nan 0.000 0.491 147 K N 1.175 121.658 120.400 0.139 0.000 2.365 147 K HA 0.274 4.595 4.320 0.001 0.000 0.195 147 K C 0.831 177.488 176.600 0.096 0.000 1.079 147 K CA 0.054 56.398 56.287 0.096 0.000 0.979 147 K CB 0.390 32.942 32.500 0.086 0.000 0.929 147 K HN 0.390 nan 8.250 nan 0.000 0.523 148 V N 1.357 121.351 119.914 0.132 0.000 3.139 148 V HA 0.045 4.166 4.120 0.001 0.000 0.307 148 V C 0.155 176.272 176.094 0.038 0.000 1.095 148 V CA -0.901 61.440 62.300 0.069 0.000 1.160 148 V CB 0.161 32.005 31.823 0.034 0.000 1.003 148 V HN 0.087 nan 8.190 nan 0.000 0.489 149 K N 2.852 123.252 120.400 -0.001 0.000 2.484 149 K HA 0.165 4.486 4.320 0.001 0.000 0.280 149 K C 0.100 176.702 176.600 0.002 0.000 1.013 149 K CA 0.273 56.558 56.287 -0.002 0.000 1.029 149 K CB 0.379 32.868 32.500 -0.018 0.000 0.902 149 K HN 0.643 nan 8.250 nan 0.000 0.481 150 R N 0.073 120.579 120.500 0.010 0.000 2.719 150 R HA 0.492 4.832 4.340 0.001 0.000 0.233 150 R C 0.753 177.055 176.300 0.002 0.000 1.257 150 R CA 0.161 56.267 56.100 0.010 0.000 1.109 150 R CB 1.250 31.561 30.300 0.018 0.000 1.447 150 R HN 0.874 nan 8.270 nan 0.000 0.537 151 G N -0.656 108.144 108.800 0.001 0.000 2.893 151 G HA2 -0.124 3.837 3.960 0.001 0.000 0.222 151 G HA3 -0.124 3.837 3.960 0.001 0.000 0.222 151 G C -0.072 174.826 174.900 -0.004 0.000 1.345 151 G CA 0.177 45.277 45.100 0.000 0.000 1.129 151 G HN 0.710 nan 8.290 nan 0.000 0.560 152 A N -1.703 121.114 122.820 -0.006 0.000 2.480 152 A HA 0.531 4.851 4.320 0.001 0.000 0.191 152 A C 1.183 178.761 177.584 -0.011 0.000 1.503 152 A CA 1.641 53.673 52.037 -0.007 0.000 1.110 152 A CB 0.442 19.440 19.000 -0.003 0.000 1.401 152 A HN 0.545 nan 8.150 nan 0.000 0.533 153 D N 0.395 120.788 120.400 -0.012 0.000 2.369 153 D HA 0.223 4.864 4.640 0.001 0.000 0.211 153 D C 0.905 177.190 176.300 -0.026 0.000 1.077 153 D CA 0.831 54.821 54.000 -0.016 0.000 0.842 153 D CB 0.345 41.138 40.800 -0.012 0.000 0.947 153 D HN 0.362 nan 8.370 nan 0.000 0.509 154 G N -0.228 108.556 108.800 -0.027 0.000 2.522 154 G HA2 0.336 4.296 3.960 0.001 0.000 0.304 154 G HA3 0.336 4.296 3.960 0.001 0.000 0.304 154 G C 1.342 176.206 174.900 -0.060 0.000 1.210 154 G CA -0.412 44.663 45.100 -0.041 0.000 0.960 154 G HN -0.012 nan 8.290 nan 0.000 0.497 155 V N 0.714 120.568 119.914 -0.101 0.000 2.215 155 V HA -0.219 3.901 4.120 0.001 0.000 0.246 155 V C 2.958 178.997 176.094 -0.093 0.000 1.047 155 V CA 1.908 64.111 62.300 -0.162 0.000 0.999 155 V CB -0.621 31.004 31.823 -0.329 0.000 0.635 155 V HN 0.573 nan 8.190 nan 0.000 0.450 156 M N -0.611 118.965 119.600 -0.041 0.000 2.147 156 M HA -0.244 4.237 4.480 0.001 0.000 0.253 156 M C 2.225 178.523 176.300 -0.003 0.000 1.075 156 M CA 1.872 57.187 55.300 0.024 0.000 1.085 156 M CB -1.413 31.220 32.600 0.055 0.000 1.305 156 M HN 0.241 nan 8.290 nan 0.000 0.409 157 R N -1.308 119.182 120.500 -0.017 0.000 2.073 157 R HA -0.019 4.321 4.340 0.001 0.000 0.229 157 R C 0.346 176.635 176.300 -0.018 0.000 1.120 157 R CA 1.159 57.249 56.100 -0.017 0.000 0.967 157 R CB -0.119 30.170 30.300 -0.017 0.000 0.862 157 R HN 0.296 nan 8.270 nan 0.000 0.436 158 T N 1.619 116.157 114.554 -0.027 0.000 3.855 158 T HA 0.219 4.569 4.350 0.001 0.000 0.306 158 T C -0.200 174.482 174.700 -0.029 0.000 1.575 158 T CA 0.108 62.193 62.100 -0.026 0.000 1.214 158 T CB -0.115 68.735 68.868 -0.030 0.000 1.262 158 T HN 0.135 nan 8.240 nan 0.000 0.883 159 M N 3.197 122.786 119.600 -0.017 0.000 2.327 159 M HA 0.453 4.934 4.480 0.001 0.000 0.298 159 M C -0.446 175.854 176.300 -0.000 0.000 1.065 159 M CA -0.948 54.345 55.300 -0.011 0.000 0.916 159 M CB 1.644 34.243 32.600 -0.000 0.000 1.630 159 M HN 0.326 nan 8.290 nan 0.000 0.442 160 N N 1.953 120.654 118.700 0.000 0.000 2.340 160 N HA -0.016 4.725 4.740 0.001 0.000 0.236 160 N C 0.536 176.051 175.510 0.009 0.000 1.296 160 N CA 0.679 53.731 53.050 0.003 0.000 0.896 160 N CB 0.480 38.968 38.487 0.001 0.000 1.127 160 N HN 0.719 nan 8.380 nan 0.000 0.442 161 T N -1.434 113.123 114.554 0.006 0.000 2.833 161 T HA -0.226 4.124 4.350 0.001 0.000 0.269 161 T C 1.270 175.976 174.700 0.011 0.000 1.054 161 T CA 1.760 63.864 62.100 0.007 0.000 1.135 161 T CB -0.557 68.310 68.868 -0.001 0.000 0.869 161 T HN 0.685 nan 8.240 nan 0.000 0.466 162 E N 0.284 120.490 120.200 0.009 0.000 2.017 162 E HA -0.237 4.113 4.350 0.001 0.000 0.193 162 E C 2.307 178.920 176.600 0.023 0.000 0.997 162 E CA 1.584 57.991 56.400 0.012 0.000 0.804 162 E CB -0.368 29.337 29.700 0.008 0.000 0.757 162 E HN 0.426 nan 8.360 nan 0.000 0.448 163 K N 0.311 120.728 120.400 0.028 0.000 2.103 163 K HA -0.165 4.155 4.320 0.001 0.000 0.207 163 K C 2.255 178.891 176.600 0.059 0.000 1.048 163 K CA 1.130 57.445 56.287 0.046 0.000 0.930 163 K CB -0.461 32.069 32.500 0.051 0.000 0.716 163 K HN 0.214 nan 8.250 nan 0.000 0.444 164 L N 0.882 122.134 121.223 0.048 0.000 2.012 164 L HA -0.110 4.231 4.340 0.001 0.000 0.210 164 L C 1.851 178.750 176.870 0.049 0.000 1.073 164 L CA 1.728 56.599 54.840 0.051 0.000 0.748 164 L CB -0.476 41.603 42.059 0.033 0.000 0.891 164 L HN 0.296 nan 8.230 nan 0.000 0.431 165 L N -1.214 120.032 121.223 0.039 0.000 2.376 165 L HA -0.129 4.211 4.340 0.001 0.000 0.219 165 L C 2.347 179.240 176.870 0.040 0.000 1.133 165 L CA 0.498 55.361 54.840 0.038 0.000 0.816 165 L CB -0.459 41.617 42.059 0.029 0.000 0.933 165 L HN 0.211 nan 8.230 nan 0.000 0.449 166 K N -0.523 119.903 120.400 0.043 0.000 2.128 166 K HA 0.021 4.341 4.320 0.001 0.000 0.202 166 K C 2.080 178.712 176.600 0.054 0.000 1.050 166 K CA 1.087 57.399 56.287 0.043 0.000 0.966 166 K CB -0.319 32.207 32.500 0.043 0.000 0.759 166 K HN 0.124 nan 8.250 nan 0.000 0.454 167 T N 1.146 115.747 114.554 0.079 0.000 2.851 167 T HA -0.047 4.304 4.350 0.001 0.000 0.262 167 T C 1.987 176.716 174.700 0.048 0.000 1.043 167 T CA 0.982 63.153 62.100 0.117 0.000 1.140 167 T CB -0.143 68.839 68.868 0.190 0.000 0.872 167 T HN -0.143 nan 8.240 nan 0.000 0.446 168 V N 2.493 122.420 119.914 0.022 0.000 2.332 168 V HA -0.124 3.996 4.120 0.001 0.000 0.248 168 V C -0.593 175.462 176.094 -0.066 0.000 1.055 168 V CA 1.773 64.058 62.300 -0.024 0.000 1.038 168 V CB -1.452 30.399 31.823 0.047 0.000 0.651 168 V HN 0.383 nan 8.190 nan 0.000 0.450 169 P HA -0.110 nan 4.420 nan 0.000 0.220 169 P C 1.702 178.974 177.300 -0.046 0.000 1.148 169 P CA 1.405 64.495 63.100 -0.016 0.000 0.803 169 P CB -0.022 31.688 31.700 0.016 0.000 0.782 170 I N -1.272 119.282 120.570 -0.027 0.000 2.202 170 I HA -0.201 3.970 4.170 0.001 0.000 0.242 170 I C 2.193 178.271 176.117 -0.066 0.000 1.091 170 I CA 1.256 62.561 61.300 0.010 0.000 1.368 170 I CB -0.586 37.474 38.000 0.101 0.000 1.058 170 I HN -0.144 nan 8.210 nan 0.000 0.410 171 I N 0.526 120.919 120.570 -0.296 0.000 2.194 171 I HA -0.361 3.810 4.170 0.001 0.000 0.246 171 I C 2.743 178.576 176.117 -0.474 0.000 1.093 171 I CA 1.541 62.496 61.300 -0.575 0.000 1.355 171 I CB -0.559 36.897 38.000 -0.906 0.000 1.046 171 I HN 0.408 nan 8.210 nan 0.000 0.413 172 Q N 1.289 120.822 119.800 -0.445 0.000 2.119 172 Q HA -0.253 4.087 4.340 0.001 0.000 0.201 172 Q C 1.931 177.841 176.000 -0.150 0.000 0.972 172 Q CA 1.730 57.322 55.803 -0.352 0.000 0.847 172 Q CB -0.371 28.291 28.738 -0.126 0.000 0.903 172 Q HN 0.588 nan 8.270 nan 0.000 0.433 173 N N 0.006 118.650 118.700 -0.093 0.000 2.188 173 N HA -0.197 4.544 4.740 0.001 0.000 0.184 173 N C 1.911 177.423 175.510 0.004 0.000 1.018 173 N CA 1.156 54.191 53.050 -0.024 0.000 0.858 173 N CB 0.004 38.486 38.487 -0.009 0.000 0.989 173 N HN 0.394 nan 8.380 nan 0.000 0.426 174 Q N 0.153 119.952 119.800 -0.001 0.000 2.119 174 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 174 Q C 2.090 178.160 176.000 0.116 0.000 0.972 174 Q CA 1.124 56.974 55.803 0.077 0.000 0.847 174 Q CB 0.022 28.822 28.738 0.104 0.000 0.903 174 Q HN 0.267 nan 8.270 nan 0.000 0.433 175 M N 0.857 120.453 119.600 -0.007 0.000 2.175 175 M HA -0.134 4.347 4.480 0.001 0.000 0.264 175 M C 0.998 177.299 176.300 0.002 0.000 1.063 175 M CA 1.696 56.981 55.300 -0.025 0.000 1.119 175 M CB -0.102 32.445 32.600 -0.088 0.000 1.377 175 M HN 0.124 nan 8.290 nan 0.000 0.415 176 D N 0.181 120.593 120.400 0.020 0.000 2.117 176 D HA -0.068 4.573 4.640 0.001 0.000 0.197 176 D C 1.958 178.306 176.300 0.080 0.000 0.987 176 D CA 1.749 55.775 54.000 0.043 0.000 0.829 176 D CB -0.344 40.482 40.800 0.043 0.000 0.961 176 D HN 0.507 nan 8.370 nan 0.000 0.460 177 A N 0.615 123.510 122.820 0.125 0.000 1.969 177 A HA -0.068 4.252 4.320 0.001 0.000 0.218 177 A C 2.242 179.963 177.584 0.228 0.000 1.169 177 A CA 0.637 52.792 52.037 0.198 0.000 0.635 177 A CB -0.626 18.520 19.000 0.243 0.000 0.810 177 A HN 0.266 nan 8.150 nan 0.000 0.445 178 L N -0.465 120.837 121.223 0.131 0.000 2.005 178 L HA -0.113 4.227 4.340 0.001 0.000 0.207 178 L C 2.279 179.094 176.870 -0.092 0.000 1.072 178 L CA 1.482 56.166 54.840 -0.260 0.000 0.744 178 L CB -0.245 41.549 42.059 -0.443 0.000 0.895 178 L HN 0.398 nan 8.230 nan 0.000 0.433 179 L N -0.376 120.813 121.223 -0.057 0.000 2.275 179 L HA -0.186 4.155 4.340 0.001 0.000 0.215 179 L C 1.712 178.677 176.870 0.159 0.000 1.119 179 L CA 0.546 55.397 54.840 0.018 0.000 0.790 179 L CB -0.675 41.383 42.059 -0.002 0.000 0.919 179 L HN 0.290 nan 8.230 nan 0.000 0.443 180 D N -0.397 120.102 120.400 0.164 0.000 2.371 180 D HA -0.155 4.486 4.640 0.001 0.000 0.221 180 D C 1.812 178.259 176.300 0.245 0.000 0.986 180 D CA 0.590 54.697 54.000 0.177 0.000 0.899 180 D CB -0.038 40.846 40.800 0.140 0.000 0.902 180 D HN 0.202 nan 8.370 nan 0.000 0.530 181 F N 1.882 121.949 119.950 0.196 0.000 2.120 181 F HA -0.257 4.270 4.527 0.001 0.000 0.300 181 F C 0.786 176.797 175.800 0.353 0.000 1.095 181 F CA 1.306 59.487 58.000 0.301 0.000 1.249 181 F CB -0.449 38.743 39.000 0.319 0.000 0.995 181 F HN -0.087 nan 8.300 nan 0.000 0.480 182 N N -0.512 118.398 118.700 0.349 0.000 2.705 182 N HA -0.213 4.528 4.740 0.001 0.000 0.255 182 N C -0.653 174.980 175.510 0.205 0.000 1.008 182 N CA 0.513 53.706 53.050 0.239 0.000 0.742 182 N CB -0.805 37.760 38.487 0.129 0.000 0.906 182 N HN 0.218 nan 8.380 nan 0.000 0.541 183 V N 0.485 120.536 119.914 0.229 0.000 2.743 183 V HA 0.494 4.614 4.120 0.001 0.000 0.301 183 V C 0.479 176.578 176.094 0.007 0.000 1.057 183 V CA -0.527 61.819 62.300 0.076 0.000 1.006 183 V CB 1.656 33.430 31.823 -0.081 0.000 1.024 183 V HN 0.436 nan 8.190 nan 0.000 0.473 184 N N 1.494 120.162 118.700 -0.053 0.000 2.459 184 N HA 0.393 5.133 4.740 0.001 0.000 0.288 184 N C 1.000 176.405 175.510 -0.176 0.000 1.186 184 N CA 0.157 53.154 53.050 -0.089 0.000 0.917 184 N CB 1.843 40.301 38.487 -0.049 0.000 1.219 184 N HN 0.727 nan 8.380 nan 0.000 0.525 185 S N 0.692 116.281 115.700 -0.184 0.000 2.365 185 S HA -0.266 4.204 4.470 0.001 0.000 0.225 185 S C 1.351 175.845 174.600 -0.177 0.000 1.039 185 S CA 1.687 59.757 58.200 -0.216 0.000 1.033 185 S CB -0.713 62.382 63.200 -0.174 0.000 0.887 185 S HN 0.803 nan 8.310 nan 0.000 0.447 186 N N 2.066 120.693 118.700 -0.122 0.000 2.573 186 N HA -0.102 4.639 4.740 0.001 0.000 0.187 186 N C 1.006 176.459 175.510 -0.095 0.000 1.107 186 N CA 1.104 54.096 53.050 -0.095 0.000 0.918 186 N CB -0.641 37.808 38.487 -0.064 0.000 0.966 186 N HN 0.693 nan 8.380 nan 0.000 0.448 187 E N -0.164 119.965 120.200 -0.118 0.000 2.447 187 E HA 0.147 4.497 4.350 0.001 0.000 0.195 187 E C -0.026 176.456 176.600 -0.197 0.000 1.028 187 E CA -0.089 56.237 56.400 -0.123 0.000 0.876 187 E CB 0.139 29.777 29.700 -0.102 0.000 0.885 187 E HN 0.361 nan 8.360 nan 0.000 0.500 188 L N 2.309 123.397 121.223 -0.226 0.000 2.384 188 L HA 0.086 4.427 4.340 0.001 0.000 0.258 188 L C 0.787 177.569 176.870 -0.147 0.000 1.266 188 L CA 0.093 54.795 54.840 -0.230 0.000 1.162 188 L CB -0.279 41.590 42.059 -0.318 0.000 1.375 188 L HN 0.113 nan 8.230 nan 0.000 0.420 189 T N -3.017 111.472 114.554 -0.109 0.000 3.040 189 T HA 0.199 4.550 4.350 0.001 0.000 0.266 189 T C 0.296 174.979 174.700 -0.028 0.000 1.005 189 T CA -0.451 61.611 62.100 -0.064 0.000 0.906 189 T CB -0.170 68.669 68.868 -0.048 0.000 1.082 189 T HN 0.548 nan 8.240 nan 0.000 0.531 190 N N -0.940 117.748 118.700 -0.019 0.000 2.647 190 N HA 0.546 5.287 4.740 0.001 0.000 0.266 190 N C 1.125 176.638 175.510 0.004 0.000 1.373 190 N CA -0.612 52.454 53.050 0.027 0.000 0.807 190 N CB 0.632 39.189 38.487 0.118 0.000 1.513 190 N HN -0.091 nan 8.380 nan 0.000 0.505 191 G N -0.695 108.113 108.800 0.013 0.000 2.471 191 G HA2 -0.119 3.842 3.960 0.001 0.000 0.219 191 G HA3 -0.119 3.842 3.960 0.001 0.000 0.219 191 G C 0.762 175.631 174.900 -0.053 0.000 1.125 191 G CA 0.948 46.036 45.100 -0.021 0.000 0.775 191 G HN 0.313 nan 8.290 nan 0.000 0.548 192 V N 0.740 120.631 119.914 -0.038 0.000 2.300 192 V HA 0.016 4.136 4.120 0.001 0.000 0.241 192 V C 2.461 178.363 176.094 -0.321 0.000 1.034 192 V CA 1.215 63.430 62.300 -0.143 0.000 1.021 192 V CB -0.371 31.436 31.823 -0.026 0.000 0.662 192 V HN 0.393 nan 8.190 nan 0.000 0.458 193 I N 0.591 121.013 120.570 -0.247 0.000 2.493 193 I HA -0.215 3.956 4.170 0.001 0.000 0.254 193 I C 2.222 178.250 176.117 -0.149 0.000 1.160 193 I CA 1.313 62.436 61.300 -0.296 0.000 1.445 193 I CB -0.127 37.786 38.000 -0.145 0.000 1.086 193 I HN 0.358 nan 8.210 nan 0.000 0.433 194 N N 1.405 120.045 118.700 -0.099 0.000 2.188 194 N HA -0.101 4.640 4.740 0.001 0.000 0.184 194 N C 1.862 177.373 175.510 0.001 0.000 1.018 194 N CA 1.474 54.509 53.050 -0.026 0.000 0.858 194 N CB -0.444 38.021 38.487 -0.037 0.000 0.989 194 N HN 0.457 nan 8.380 nan 0.000 0.426 195 A N 0.884 123.664 122.820 -0.067 0.000 1.902 195 A HA 0.025 4.346 4.320 0.001 0.000 0.217 195 A C 2.340 179.889 177.584 -0.058 0.000 1.181 195 A CA 1.852 53.855 52.037 -0.056 0.000 0.623 195 A CB -0.887 18.066 19.000 -0.079 0.000 0.818 195 A HN 0.298 nan 8.150 nan 0.000 0.443 196 A N -0.979 121.746 122.820 -0.160 0.000 1.883 196 A HA -0.121 4.200 4.320 0.001 0.000 0.217 196 A C 2.066 179.551 177.584 -0.164 0.000 1.186 196 A CA 1.772 53.670 52.037 -0.230 0.000 0.624 196 A CB -0.810 17.857 19.000 -0.555 0.000 0.822 196 A HN 0.712 nan 8.150 nan 0.000 0.444 197 F N 0.239 120.066 119.950 -0.206 0.000 2.134 197 F HA -0.193 4.334 4.527 0.001 0.000 0.299 197 F C 2.247 178.047 175.800 0.001 0.000 1.097 197 F CA 1.885 59.812 58.000 -0.122 0.000 1.264 197 F CB -0.186 38.761 39.000 -0.088 0.000 1.001 197 F HN 0.100 nan 8.300 nan 0.000 0.479 198 M N -0.172 119.394 119.600 -0.057 0.000 2.159 198 M HA -0.180 4.301 4.480 0.001 0.000 0.263 198 M C 2.336 178.632 176.300 -0.006 0.000 1.063 198 M CA 1.467 56.738 55.300 -0.048 0.000 1.110 198 M CB -1.481 31.139 32.600 0.032 0.000 1.374 198 M HN 0.262 nan 8.290 nan 0.000 0.411 199 L N -0.548 120.664 121.223 -0.018 0.000 2.109 199 L HA -0.156 4.185 4.340 0.001 0.000 0.207 199 L C 2.444 179.318 176.870 0.008 0.000 1.086 199 L CA 0.656 55.463 54.840 -0.055 0.000 0.760 199 L CB -0.595 41.342 42.059 -0.203 0.000 0.910 199 L HN 0.236 nan 8.230 nan 0.000 0.437 200 L N -1.080 120.161 121.223 0.030 0.000 2.079 200 L HA -0.270 4.070 4.340 0.001 0.000 0.210 200 L C 2.574 179.426 176.870 -0.029 0.000 1.081 200 L CA 1.363 56.193 54.840 -0.017 0.000 0.752 200 L CB -0.515 41.432 42.059 -0.187 0.000 0.896 200 L HN 0.206 nan 8.230 nan 0.000 0.433 201 F N 0.923 120.730 119.950 -0.239 0.000 2.102 201 F HA -0.239 4.288 4.527 0.001 0.000 0.298 201 F C 2.556 178.337 175.800 -0.031 0.000 1.105 201 F CA 1.618 59.542 58.000 -0.127 0.000 1.239 201 F CB -0.153 38.649 39.000 -0.329 0.000 0.991 201 F HN -0.136 nan 8.300 nan 0.000 0.474 202 K N 0.199 120.560 120.400 -0.065 0.000 2.032 202 K HA -0.189 4.131 4.320 0.001 0.000 0.209 202 K C 1.785 178.312 176.600 -0.121 0.000 1.048 202 K CA 1.778 57.984 56.287 -0.134 0.000 0.927 202 K CB -0.763 31.724 32.500 -0.022 0.000 0.712 202 K HN 0.306 nan 8.250 nan 0.000 0.441 203 D N 0.588 120.964 120.400 -0.040 0.000 2.117 203 D HA -0.090 4.551 4.640 0.001 0.000 0.197 203 D C 1.800 178.073 176.300 -0.045 0.000 0.987 203 D CA 1.269 55.287 54.000 0.030 0.000 0.829 203 D CB -0.109 40.801 40.800 0.183 0.000 0.961 203 D HN 0.181 nan 8.370 nan 0.000 0.460 204 A N 1.182 123.910 122.820 -0.152 0.000 1.902 204 A HA -0.149 4.172 4.320 0.001 0.000 0.217 204 A C 2.332 179.852 177.584 -0.107 0.000 1.181 204 A CA 1.548 53.463 52.037 -0.203 0.000 0.623 204 A CB -0.889 17.861 19.000 -0.416 0.000 0.818 204 A HN 0.442 nan 8.150 nan 0.000 0.443 205 I N -2.770 117.682 120.570 -0.196 0.000 2.226 205 I HA -0.232 3.939 4.170 0.001 0.000 0.245 205 I C 2.254 178.388 176.117 0.029 0.000 1.100 205 I CA 1.698 62.928 61.300 -0.117 0.000 1.374 205 I CB -0.565 37.257 38.000 -0.296 0.000 1.057 205 I HN 0.180 nan 8.210 nan 0.000 0.413 206 R N 0.731 121.229 120.500 -0.003 0.000 2.092 206 R HA -0.045 4.296 4.340 0.001 0.000 0.231 206 R C 2.326 178.673 176.300 0.080 0.000 1.119 206 R CA 1.112 57.239 56.100 0.045 0.000 0.970 206 R CB -0.619 29.703 30.300 0.036 0.000 0.864 206 R HN 0.343 nan 8.270 nan 0.000 0.440 207 L N 0.459 121.731 121.223 0.082 0.000 2.056 207 L HA -0.111 4.230 4.340 0.001 0.000 0.207 207 L C 2.113 179.051 176.870 0.113 0.000 1.078 207 L CA 1.419 56.305 54.840 0.077 0.000 0.749 207 L CB -0.628 41.465 42.059 0.057 0.000 0.901 207 L HN 0.005 nan 8.230 nan 0.000 0.433 208 F N 0.221 120.190 119.950 0.030 0.000 2.126 208 F HA -0.205 4.323 4.527 0.001 0.000 0.299 208 F C 2.261 178.126 175.800 0.107 0.000 1.096 208 F CA 1.416 59.469 58.000 0.088 0.000 1.255 208 F CB -0.617 38.394 39.000 0.018 0.000 0.997 208 F HN 0.116 nan 8.300 nan 0.000 0.479 209 A N 0.308 123.088 122.820 -0.066 0.000 1.902 209 A HA -0.020 4.301 4.320 0.001 0.000 0.217 209 A C 2.406 179.909 177.584 -0.134 0.000 1.181 209 A CA 1.745 53.693 52.037 -0.148 0.000 0.623 209 A CB -1.512 17.490 19.000 0.005 0.000 0.818 209 A HN 0.495 nan 8.150 nan 0.000 0.443 210 A N -1.898 120.898 122.820 -0.040 0.000 1.968 210 A HA -0.020 4.301 4.320 0.001 0.000 0.217 210 A C 2.122 179.694 177.584 -0.021 0.000 1.169 210 A CA 1.411 53.439 52.037 -0.015 0.000 0.638 210 A CB -0.671 18.346 19.000 0.028 0.000 0.812 210 A HN 0.579 nan 8.150 nan 0.000 0.446 211 Y N 1.264 121.448 120.300 -0.193 0.000 2.224 211 Y HA -0.185 4.366 4.550 0.001 0.000 0.289 211 Y C 2.128 177.950 175.900 -0.129 0.000 1.146 211 Y CA 1.488 59.508 58.100 -0.134 0.000 1.182 211 Y CB -0.795 37.641 38.460 -0.039 0.000 0.983 211 Y HN 0.502 nan 8.280 nan 0.000 0.524 212 N N 0.055 118.660 118.700 -0.158 0.000 2.171 212 N HA -0.137 4.603 4.740 0.001 0.000 0.184 212 N C 1.716 177.118 175.510 -0.180 0.000 1.021 212 N CA 1.469 54.368 53.050 -0.253 0.000 0.854 212 N CB -0.143 38.052 38.487 -0.487 0.000 0.994 212 N HN 0.354 nan 8.380 nan 0.000 0.426 213 E N -0.820 119.304 120.200 -0.128 0.000 2.118 213 E HA -0.133 4.218 4.350 0.001 0.000 0.195 213 E C 1.832 178.391 176.600 -0.068 0.000 0.992 213 E CA 1.081 57.435 56.400 -0.077 0.000 0.804 213 E CB -0.271 29.404 29.700 -0.042 0.000 0.741 213 E HN 0.555 nan 8.360 nan 0.000 0.458 214 G N 1.356 110.123 108.800 -0.056 0.000 2.403 214 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 214 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 214 G C 1.571 176.409 174.900 -0.103 0.000 1.154 214 G CA 0.151 45.226 45.100 -0.042 0.000 0.784 214 G HN 0.075 nan 8.290 nan 0.000 0.538 215 I N 0.948 121.384 120.570 -0.224 0.000 2.226 215 I HA -0.117 4.054 4.170 0.001 0.000 0.245 215 I C 2.740 178.732 176.117 -0.208 0.000 1.100 215 I CA 0.986 62.075 61.300 -0.352 0.000 1.374 215 I CB -0.819 36.679 38.000 -0.836 0.000 1.057 215 I HN 0.170 nan 8.210 nan 0.000 0.413 216 I N 1.050 121.522 120.570 -0.163 0.000 2.208 216 I HA -0.346 3.825 4.170 0.001 0.000 0.245 216 I C 2.458 178.539 176.117 -0.059 0.000 1.097 216 I CA 1.451 62.696 61.300 -0.091 0.000 1.363 216 I CB -0.411 37.550 38.000 -0.065 0.000 1.051 216 I HN 0.305 nan 8.210 nan 0.000 0.413 217 N N 1.063 119.732 118.700 -0.052 0.000 2.104 217 N HA -0.193 4.547 4.740 0.001 0.000 0.190 217 N C 1.756 177.252 175.510 -0.023 0.000 1.024 217 N CA 1.542 54.576 53.050 -0.026 0.000 0.853 217 N CB -0.253 38.223 38.487 -0.018 0.000 1.008 217 N HN 0.127 nan 8.380 nan 0.000 0.424 218 L N 0.966 122.164 121.223 -0.043 0.000 1.948 218 L HA -0.069 4.272 4.340 0.001 0.000 0.212 218 L C 2.380 179.229 176.870 -0.035 0.000 1.074 218 L CA 1.320 56.145 54.840 -0.025 0.000 0.753 218 L CB -0.957 41.074 42.059 -0.046 0.000 0.888 218 L HN 0.212 nan 8.230 nan 0.000 0.432 219 L N -0.809 120.347 121.223 -0.112 0.000 2.085 219 L HA -0.368 3.973 4.340 0.001 0.000 0.218 219 L C 2.530 179.391 176.870 -0.014 0.000 1.080 219 L CA 1.879 56.632 54.840 -0.145 0.000 0.776 219 L CB -0.779 41.203 42.059 -0.128 0.000 0.891 219 L HN 0.454 nan 8.230 nan 0.000 0.437 220 E N 0.349 120.559 120.200 0.017 0.000 2.070 220 E HA -0.250 4.101 4.350 0.001 0.000 0.197 220 E C 1.807 178.463 176.600 0.093 0.000 1.004 220 E CA 1.631 58.069 56.400 0.063 0.000 0.805 220 E CB 0.100 29.819 29.700 0.031 0.000 0.744 220 E HN 0.479 nan 8.360 nan 0.000 0.451 221 K N -0.843 119.589 120.400 0.052 0.000 2.374 221 K HA -0.017 4.304 4.320 0.001 0.000 0.196 221 K C 1.197 177.807 176.600 0.015 0.000 1.023 221 K CA -0.098 56.216 56.287 0.045 0.000 1.103 221 K CB 0.232 32.745 32.500 0.022 0.000 0.848 221 K HN 0.201 nan 8.250 nan 0.000 0.528 222 Y N 0.017 120.186 120.300 -0.218 0.000 2.583 222 Y HA -0.059 4.491 4.550 0.001 0.000 0.293 222 Y C 0.872 176.504 175.900 -0.447 0.000 1.157 222 Y CA 0.942 58.813 58.100 -0.381 0.000 1.315 222 Y CB 0.123 38.242 38.460 -0.568 0.000 1.021 222 Y HN -0.082 nan 8.280 nan 0.000 0.536 223 F N -1.203 118.752 119.950 0.008 0.000 2.453 223 F HA 0.039 4.567 4.527 0.001 0.000 0.284 223 F C 2.103 177.865 175.800 -0.063 0.000 1.065 223 F CA 0.565 58.543 58.000 -0.037 0.000 1.411 223 F CB -0.544 38.467 39.000 0.019 0.000 1.131 223 F HN -0.083 nan 8.300 nan 0.000 0.582 224 D N 1.533 122.012 120.400 0.133 0.000 2.371 224 D HA -0.048 4.593 4.640 0.001 0.000 0.234 224 D C 0.347 176.646 176.300 -0.002 0.000 1.049 224 D CA 0.274 54.309 54.000 0.058 0.000 0.907 224 D CB -0.030 40.808 40.800 0.063 0.000 0.891 224 D HN 0.268 nan 8.370 nan 0.000 0.531 225 M N -1.149 118.418 119.600 -0.054 0.000 2.705 225 M HA 0.392 4.873 4.480 0.001 0.000 0.311 225 M C -0.212 176.029 176.300 -0.098 0.000 1.214 225 M CA -0.938 54.310 55.300 -0.086 0.000 0.920 225 M CB 2.288 34.817 32.600 -0.120 0.000 1.687 225 M HN -0.434 nan 8.290 nan 0.000 0.481 226 K N 1.135 121.488 120.400 -0.077 0.000 2.229 226 K HA 0.002 4.322 4.320 0.001 0.000 0.250 226 K C 0.826 177.371 176.600 -0.092 0.000 1.016 226 K CA -0.017 56.231 56.287 -0.066 0.000 0.866 226 K CB 0.384 32.856 32.500 -0.046 0.000 1.028 226 K HN 0.660 nan 8.250 nan 0.000 0.514 227 K N 1.058 121.417 120.400 -0.067 0.000 2.137 227 K HA -0.089 4.232 4.320 0.001 0.000 0.202 227 K C 1.097 177.659 176.600 -0.063 0.000 1.052 227 K CA 1.101 57.346 56.287 -0.070 0.000 0.961 227 K CB 0.092 32.569 32.500 -0.039 0.000 0.741 227 K HN 0.422 nan 8.250 nan 0.000 0.452 228 N N 1.282 119.955 118.700 -0.044 0.000 2.250 228 N HA -0.089 4.651 4.740 0.001 0.000 0.181 228 N C 1.776 177.265 175.510 -0.034 0.000 1.017 228 N CA 0.730 53.763 53.050 -0.029 0.000 0.866 228 N CB 0.045 38.523 38.487 -0.016 0.000 0.985 228 N HN 0.325 nan 8.380 nan 0.000 0.429 229 Q N 0.643 120.413 119.800 -0.049 0.000 1.935 229 Q HA -0.196 4.145 4.340 0.001 0.000 0.212 229 Q C 2.202 178.151 176.000 -0.086 0.000 1.008 229 Q CA 1.701 57.470 55.803 -0.056 0.000 0.868 229 Q CB -0.512 28.181 28.738 -0.074 0.000 0.946 229 Q HN 0.353 nan 8.270 nan 0.000 0.418 230 C N 0.637 119.815 119.300 -0.204 0.000 2.410 230 C HA -0.247 4.214 4.460 0.001 0.000 0.282 230 C C 2.584 177.509 174.990 -0.107 0.000 1.173 230 C CA 1.467 60.256 59.018 -0.383 0.000 1.866 230 C CB -0.859 26.626 27.740 -0.426 0.000 2.167 230 C HN 0.491 nan 8.230 nan 0.000 0.494 231 K N -0.037 120.344 120.400 -0.030 0.000 2.211 231 K HA -0.034 4.287 4.320 0.001 0.000 0.201 231 K C 1.977 178.617 176.600 0.068 0.000 1.052 231 K CA 0.762 57.071 56.287 0.036 0.000 0.973 231 K CB -0.165 32.344 32.500 0.015 0.000 0.766 231 K HN 0.528 nan 8.250 nan 0.000 0.466 232 E N 0.230 120.461 120.200 0.051 0.000 2.028 232 E HA -0.114 4.236 4.350 0.001 0.000 0.191 232 E C 1.896 178.557 176.600 0.102 0.000 0.988 232 E CA 1.054 57.491 56.400 0.061 0.000 0.799 232 E CB -0.248 29.476 29.700 0.040 0.000 0.755 232 E HN 0.487 nan 8.360 nan 0.000 0.447 233 G N 2.230 111.111 108.800 0.136 0.000 2.812 233 G HA2 -0.344 3.616 3.960 0.001 0.000 0.218 233 G HA3 -0.344 3.616 3.960 0.001 0.000 0.218 233 G C 1.467 176.501 174.900 0.223 0.000 1.287 233 G CA 1.264 46.507 45.100 0.238 0.000 0.796 233 G HN 0.233 nan 8.290 nan 0.000 0.649 234 L N 1.129 122.536 121.223 0.307 0.000 2.085 234 L HA -0.225 4.116 4.340 0.001 0.000 0.218 234 L C 2.259 179.209 176.870 0.134 0.000 1.080 234 L CA 2.947 57.886 54.840 0.164 0.000 0.776 234 L CB -0.854 41.314 42.059 0.182 0.000 0.891 234 L HN 0.472 nan 8.230 nan 0.000 0.437 235 D N -1.493 118.981 120.400 0.122 0.000 2.219 235 D HA -0.155 4.486 4.640 0.001 0.000 0.205 235 D C 2.174 178.539 176.300 0.109 0.000 0.970 235 D CA 1.123 55.184 54.000 0.102 0.000 0.851 235 D CB -0.029 40.820 40.800 0.082 0.000 0.943 235 D HN 0.508 nan 8.370 nan 0.000 0.488 236 I N -0.518 120.121 120.570 0.115 0.000 2.233 236 I HA -0.202 3.969 4.170 0.001 0.000 0.243 236 I C 1.902 178.092 176.117 0.122 0.000 1.093 236 I CA 0.741 62.115 61.300 0.122 0.000 1.380 236 I CB -0.353 37.709 38.000 0.105 0.000 1.067 236 I HN 0.102 nan 8.210 nan 0.000 0.413 237 Y N 1.940 122.224 120.300 -0.027 0.000 2.224 237 Y HA -0.239 4.312 4.550 0.001 0.000 0.289 237 Y C 2.513 178.440 175.900 0.045 0.000 1.146 237 Y CA 1.602 59.653 58.100 -0.081 0.000 1.182 237 Y CB -0.073 38.256 38.460 -0.218 0.000 0.983 237 Y HN -0.040 nan 8.280 nan 0.000 0.524 238 K N 0.240 120.731 120.400 0.151 0.000 2.002 238 K HA -0.204 4.116 4.320 0.001 0.000 0.209 238 K C 2.065 178.694 176.600 0.049 0.000 1.048 238 K CA 1.973 58.322 56.287 0.103 0.000 0.930 238 K CB -0.159 32.407 32.500 0.110 0.000 0.714 238 K HN 0.289 nan 8.250 nan 0.000 0.438 239 K N -0.238 120.214 120.400 0.087 0.000 2.217 239 K HA -0.088 4.232 4.320 0.001 0.000 0.202 239 K C 1.869 178.535 176.600 0.109 0.000 1.051 239 K CA 0.645 56.988 56.287 0.094 0.000 0.952 239 K CB -0.140 32.432 32.500 0.119 0.000 0.736 239 K HN 0.071 nan 8.250 nan 0.000 0.453 240 F N 1.775 121.667 119.950 -0.098 0.000 2.126 240 F HA -0.219 4.308 4.527 0.001 0.000 0.299 240 F C 1.521 177.151 175.800 -0.282 0.000 1.096 240 F CA 1.419 59.263 58.000 -0.260 0.000 1.255 240 F CB -0.091 38.630 39.000 -0.464 0.000 0.997 240 F HN -0.103 nan 8.300 nan 0.000 0.479 241 L N -0.050 121.088 121.223 -0.143 0.000 2.131 241 L HA -0.189 4.151 4.340 0.001 0.000 0.210 241 L C 2.607 179.375 176.870 -0.170 0.000 1.092 241 L CA 1.748 56.459 54.840 -0.215 0.000 0.759 241 L CB -1.393 40.573 42.059 -0.155 0.000 0.903 241 L HN 0.370 nan 8.230 nan 0.000 0.435 242 T N -3.003 111.493 114.554 -0.096 0.000 2.985 242 T HA -0.115 4.235 4.350 0.001 0.000 0.266 242 T C 1.984 176.634 174.700 -0.082 0.000 1.076 242 T CA 0.505 62.566 62.100 -0.064 0.000 1.135 242 T CB -0.070 68.789 68.868 -0.015 0.000 0.890 242 T HN 0.136 nan 8.240 nan 0.000 0.480 243 R N -0.227 120.208 120.500 -0.107 0.000 2.148 243 R HA 0.322 4.663 4.340 0.001 0.000 0.223 243 R C 2.316 178.513 176.300 -0.172 0.000 1.088 243 R CA 0.985 57.037 56.100 -0.079 0.000 0.985 243 R CB -0.551 29.772 30.300 0.038 0.000 0.880 243 R HN 0.311 nan 8.270 nan 0.000 0.451 244 M N -0.223 119.174 119.600 -0.339 0.000 2.149 244 M HA -0.162 4.318 4.480 0.001 0.000 0.261 244 M C 1.652 177.838 176.300 -0.190 0.000 1.064 244 M CA 1.817 56.910 55.300 -0.345 0.000 1.102 244 M CB -0.128 32.223 32.600 -0.416 0.000 1.369 244 M HN 0.044 nan 8.290 nan 0.000 0.408 245 T N -0.895 113.578 114.554 -0.135 0.000 2.857 245 T HA -0.083 4.267 4.350 0.001 0.000 0.266 245 T C 1.929 176.604 174.700 -0.041 0.000 1.048 245 T CA 1.190 63.245 62.100 -0.074 0.000 1.139 245 T CB -0.187 68.650 68.868 -0.051 0.000 0.874 245 T HN 0.377 nan 8.240 nan 0.000 0.455 246 R N 0.310 120.790 120.500 -0.034 0.000 2.090 246 R HA 0.105 4.445 4.340 0.001 0.000 0.228 246 R C 2.340 178.661 176.300 0.035 0.000 1.110 246 R CA 0.854 56.962 56.100 0.013 0.000 0.973 246 R CB -0.276 30.035 30.300 0.018 0.000 0.869 246 R HN 0.390 nan 8.270 nan 0.000 0.440 247 I N -0.012 120.541 120.570 -0.028 0.000 2.226 247 I HA -0.291 3.880 4.170 0.001 0.000 0.245 247 I C 2.480 178.610 176.117 0.022 0.000 1.100 247 I CA 1.459 62.737 61.300 -0.036 0.000 1.374 247 I CB -0.395 37.493 38.000 -0.188 0.000 1.057 247 I HN 0.246 nan 8.210 nan 0.000 0.413 248 S N 0.518 116.195 115.700 -0.039 0.000 2.402 248 S HA -0.171 4.299 4.470 0.001 0.000 0.229 248 S C 1.898 176.523 174.600 0.041 0.000 1.021 248 S CA 1.121 59.309 58.200 -0.019 0.000 0.974 248 S CB -0.173 62.995 63.200 -0.054 0.000 0.800 248 S HN 0.343 nan 8.310 nan 0.000 0.484 249 E N 0.422 120.662 120.200 0.066 0.000 2.107 249 E HA -0.038 4.312 4.350 0.001 0.000 0.191 249 E C 1.610 178.292 176.600 0.136 0.000 0.982 249 E CA 0.709 57.158 56.400 0.082 0.000 0.809 249 E CB -0.547 29.202 29.700 0.082 0.000 0.756 249 E HN 0.722 nan 8.360 nan 0.000 0.459 250 F N 1.450 121.434 119.950 0.056 0.000 2.102 250 F HA -0.144 4.383 4.527 0.001 0.000 0.298 250 F C 2.110 177.998 175.800 0.148 0.000 1.105 250 F CA 1.202 59.273 58.000 0.119 0.000 1.239 250 F CB -0.195 38.867 39.000 0.104 0.000 0.991 250 F HN -0.086 nan 8.300 nan 0.000 0.474 251 L N 0.422 121.771 121.223 0.209 0.000 2.362 251 L HA -0.182 4.158 4.340 0.001 0.000 0.219 251 L C 2.375 179.265 176.870 0.034 0.000 1.134 251 L CA 1.417 56.338 54.840 0.135 0.000 0.807 251 L CB -0.697 41.444 42.059 0.137 0.000 0.927 251 L HN 0.206 nan 8.230 nan 0.000 0.447 252 K N 0.231 120.638 120.400 0.012 0.000 2.228 252 K HA -0.075 4.246 4.320 0.001 0.000 0.202 252 K C 1.895 178.460 176.600 -0.058 0.000 1.051 252 K CA 0.732 57.010 56.287 -0.016 0.000 0.960 252 K CB 0.189 32.686 32.500 -0.005 0.000 0.743 252 K HN 0.061 nan 8.250 nan 0.000 0.458 253 V N 1.558 121.416 119.914 -0.093 0.000 2.407 253 V HA -0.205 3.916 4.120 0.001 0.000 0.248 253 V C 2.496 178.483 176.094 -0.179 0.000 1.055 253 V CA 1.936 64.138 62.300 -0.164 0.000 1.049 253 V CB -0.606 31.086 31.823 -0.218 0.000 0.662 253 V HN 0.512 nan 8.190 nan 0.000 0.455 254 A N -0.179 122.571 122.820 -0.117 0.000 1.930 254 A HA -0.242 4.078 4.320 0.001 0.000 0.217 254 A C 2.289 179.799 177.584 -0.123 0.000 1.175 254 A CA 1.802 53.784 52.037 -0.091 0.000 0.627 254 A CB -0.444 18.489 19.000 -0.113 0.000 0.815 254 A HN 0.650 nan 8.150 nan 0.000 0.443 255 E N -0.106 120.047 120.200 -0.079 0.000 2.051 255 E HA -0.271 4.080 4.350 0.001 0.000 0.192 255 E C 2.080 178.632 176.600 -0.079 0.000 0.991 255 E CA 1.451 57.812 56.400 -0.065 0.000 0.799 255 E CB -0.234 29.447 29.700 -0.031 0.000 0.748 255 E HN 0.746 nan 8.360 nan 0.000 0.449 256 Q N -0.008 119.738 119.800 -0.091 0.000 2.135 256 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 256 Q C 2.326 178.256 176.000 -0.117 0.000 0.981 256 Q CA 1.514 57.259 55.803 -0.096 0.000 0.856 256 Q CB 0.044 28.719 28.738 -0.106 0.000 0.902 256 Q HN 0.217 nan 8.270 nan 0.000 0.425 257 V N -0.705 119.117 119.914 -0.154 0.000 2.626 257 V HA -0.112 4.009 4.120 0.001 0.000 0.252 257 V C 1.414 177.435 176.094 -0.121 0.000 1.067 257 V CA 1.810 64.011 62.300 -0.165 0.000 1.081 257 V CB 0.038 31.737 31.823 -0.207 0.000 0.686 257 V HN 0.714 nan 8.190 nan 0.000 0.468 258 G N -0.837 107.898 108.800 -0.108 0.000 2.198 258 G HA2 -0.153 3.808 3.960 0.001 0.000 0.156 258 G HA3 -0.153 3.808 3.960 0.001 0.000 0.156 258 G C 0.106 174.951 174.900 -0.092 0.000 1.012 258 G CA -0.163 44.886 45.100 -0.086 0.000 0.692 258 G HN 0.385 nan 8.290 nan 0.000 0.492 259 I N 1.910 122.400 120.570 -0.133 0.000 2.845 259 I HA 0.014 4.185 4.170 0.001 0.000 0.296 259 I C 0.886 176.948 176.117 -0.092 0.000 1.216 259 I CA 0.061 61.258 61.300 -0.172 0.000 1.438 259 I CB 0.405 38.174 38.000 -0.385 0.000 1.342 259 I HN 0.179 nan 8.210 nan 0.000 0.577 260 D N 5.633 126.000 120.400 -0.054 0.000 2.520 260 D HA -0.088 4.552 4.640 0.001 0.000 0.243 260 D C 1.067 177.377 176.300 0.016 0.000 1.160 260 D CA 0.170 54.164 54.000 -0.008 0.000 0.877 260 D CB 0.712 41.520 40.800 0.013 0.000 1.150 260 D HN 0.285 nan 8.370 nan 0.000 0.494 261 R N 2.657 123.166 120.500 0.016 0.000 2.193 261 R HA 0.036 4.377 4.340 0.001 0.000 0.229 261 R C 2.210 178.542 176.300 0.055 0.000 1.110 261 R CA 1.086 57.206 56.100 0.033 0.000 0.988 261 R CB -0.409 29.902 30.300 0.019 0.000 0.871 261 R HN 0.580 nan 8.270 nan 0.000 0.458 262 G N 0.353 109.183 108.800 0.051 0.000 2.470 262 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 262 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 262 G C 0.675 175.628 174.900 0.090 0.000 1.121 262 G CA 0.699 45.835 45.100 0.060 0.000 0.766 262 G HN 0.223 nan 8.290 nan 0.000 0.553 263 D N -0.006 120.468 120.400 0.124 0.000 2.349 263 D HA 0.116 4.756 4.640 0.001 0.000 0.215 263 D C 0.809 177.266 176.300 0.262 0.000 1.016 263 D CA 0.049 54.165 54.000 0.194 0.000 0.870 263 D CB 0.505 41.463 40.800 0.264 0.000 0.917 263 D HN 0.274 nan 8.370 nan 0.000 0.524 264 I N 2.600 123.305 120.570 0.225 0.000 2.353 264 I HA 0.194 4.365 4.170 0.001 0.000 0.293 264 I C -2.037 174.153 176.117 0.123 0.000 0.992 264 I CA -1.829 59.613 61.300 0.237 0.000 1.268 264 I CB 1.559 39.677 38.000 0.195 0.000 1.387 264 I HN -0.249 nan 8.210 nan 0.000 0.478 265 P HA 0.202 nan 4.420 nan 0.000 0.282 265 P C -1.194 176.132 177.300 0.042 0.000 1.259 265 P CA -0.522 62.617 63.100 0.064 0.000 0.826 265 P CB 0.835 32.579 31.700 0.074 0.000 1.064 266 D N 1.440 121.876 120.400 0.061 0.000 2.325 266 D HA 0.168 4.808 4.640 0.001 0.000 0.251 266 D C -0.553 175.783 176.300 0.059 0.000 1.196 266 D CA -0.057 53.974 54.000 0.051 0.000 0.866 266 D CB -0.069 40.768 40.800 0.061 0.000 1.101 266 D HN 0.208 nan 8.370 nan 0.000 0.476 267 L N 3.426 124.656 121.223 0.012 0.000 2.259 267 L HA 0.366 4.706 4.340 0.001 0.000 0.288 267 L C -0.030 176.864 176.870 0.039 0.000 1.051 267 L CA -0.604 54.248 54.840 0.020 0.000 0.824 267 L CB 0.726 42.722 42.059 -0.105 0.000 1.206 267 L HN 0.414 nan 8.230 nan 0.000 0.429 268 S N 2.747 118.490 115.700 0.072 0.000 2.769 268 S HA 0.425 4.895 4.470 0.001 0.000 0.150 268 S C -0.787 173.861 174.600 0.081 0.000 1.034 268 S CA -0.791 57.444 58.200 0.058 0.000 1.096 268 S CB 0.845 64.072 63.200 0.045 0.000 1.567 268 S HN 0.666 nan 8.310 nan 0.000 0.435 269 Q N 1.425 121.285 119.800 0.101 0.000 2.997 269 Q HA 0.549 4.889 4.340 0.001 0.000 0.205 269 Q C -0.225 175.868 176.000 0.155 0.000 0.797 269 Q CA 0.805 56.681 55.803 0.120 0.000 1.218 269 Q CB 0.429 29.250 28.738 0.137 0.000 1.630 269 Q HN 2.061 nan 8.270 nan 0.000 0.582 270 A N 3.294 126.193 122.820 0.132 0.000 3.462 270 A HA -0.051 4.269 4.320 0.001 0.000 0.231 270 A C -1.934 175.782 177.584 0.220 0.000 1.281 270 A CA 0.566 52.690 52.037 0.146 0.000 1.268 270 A CB -1.800 17.263 19.000 0.105 0.000 1.111 270 A HN 0.614 nan 8.150 nan 0.000 0.881 271 P HA 0.285 nan 4.420 nan 0.000 0.276 271 P C 0.748 178.174 177.300 0.210 0.000 1.585 271 P CA 0.798 64.036 63.100 0.229 0.000 1.162 271 P CB 0.067 31.840 31.700 0.122 0.000 1.556 272 S N -2.248 113.553 115.700 0.168 0.000 2.497 272 S HA 0.079 4.550 4.470 0.001 0.000 0.218 272 S C 1.421 176.074 174.600 0.089 0.000 1.023 272 S CA 0.103 58.371 58.200 0.113 0.000 0.913 272 S CB -0.662 62.582 63.200 0.073 0.000 0.800 272 S HN -0.060 nan 8.310 nan 0.000 0.505 273 S N 2.514 118.249 115.700 0.060 0.000 2.954 273 S HA 0.215 4.685 4.470 0.001 0.000 0.234 273 S C 0.929 175.425 174.600 -0.173 0.000 0.978 273 S CA -0.181 57.978 58.200 -0.067 0.000 1.045 273 S CB -0.569 62.538 63.200 -0.155 0.000 0.807 273 S HN 0.396 nan 8.310 nan 0.000 0.508 274 L N 1.358 122.562 121.223 -0.033 0.000 2.814 274 L HA 0.105 4.446 4.340 0.001 0.000 0.248 274 L C 0.373 177.204 176.870 -0.066 0.000 1.169 274 L CA 1.232 56.048 54.840 -0.041 0.000 0.872 274 L CB -0.584 41.546 42.059 0.119 0.000 1.029 274 L HN 0.366 nan 8.230 nan 0.000 0.452 275 L N 0.370 121.555 121.223 -0.063 0.000 2.828 275 L HA 0.275 4.616 4.340 0.001 0.000 0.233 275 L C 0.087 176.965 176.870 0.013 0.000 1.250 275 L CA -0.172 54.658 54.840 -0.017 0.000 1.125 275 L CB -0.269 41.791 42.059 0.001 0.000 1.432 275 L HN 0.248 nan 8.230 nan 0.000 0.444 276 D N -1.484 118.905 120.400 -0.019 0.000 2.525 276 D HA 0.041 4.682 4.640 0.001 0.000 0.231 276 D C 1.436 177.792 176.300 0.095 0.000 1.216 276 D CA -0.033 54.017 54.000 0.083 0.000 0.813 276 D CB 0.465 41.257 40.800 -0.014 0.000 1.108 276 D HN 0.091 nan 8.370 nan 0.000 0.524 277 A N 0.387 123.223 122.820 0.027 0.000 2.264 277 A HA 0.187 4.508 4.320 0.001 0.000 0.207 277 A C 1.457 179.077 177.584 0.060 0.000 1.196 277 A CA 0.572 52.640 52.037 0.052 0.000 0.778 277 A CB -0.514 18.506 19.000 0.034 0.000 0.779 277 A HN 0.375 nan 8.150 nan 0.000 0.483 278 L N -2.011 119.249 121.223 0.061 0.000 3.086 278 L HA 0.179 4.520 4.340 0.001 0.000 0.274 278 L C 1.638 178.541 176.870 0.056 0.000 1.184 278 L CA 0.151 55.014 54.840 0.039 0.000 1.002 278 L CB 0.286 42.337 42.059 -0.014 0.000 1.383 278 L HN 0.424 nan 8.230 nan 0.000 0.582 279 E N 1.711 121.984 120.200 0.122 0.000 2.512 279 E HA -0.121 4.230 4.350 0.001 0.000 0.195 279 E C 0.496 177.166 176.600 0.118 0.000 1.083 279 E CA 0.073 56.563 56.400 0.150 0.000 0.873 279 E CB 0.319 30.175 29.700 0.259 0.000 0.897 279 E HN 0.557 nan 8.360 nan 0.000 0.514 280 Q N 0.192 120.054 119.800 0.103 0.000 3.135 280 Q HA 0.117 4.458 4.340 0.001 0.000 0.344 280 Q C -0.080 176.005 176.000 0.142 0.000 1.321 280 Q CA -0.428 55.428 55.803 0.088 0.000 1.050 280 Q CB 0.111 28.886 28.738 0.062 0.000 1.498 280 Q HN 0.057 nan 8.270 nan 0.000 0.503 281 H N 0.000 119.088 119.070 0.030 0.000 2.539 281 H HA 0.000 4.557 4.556 0.001 0.000 0.296 281 H CA 0.000 56.063 56.048 0.025 0.000 1.023 281 H CB 0.000 29.778 29.762 0.027 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496