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 3mt6_1_Y DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEQTX XXXRSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.873 176.870 0.005 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 V N 5.791 125.711 119.914 0.010 0.000 2.394 3 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 3 V C -1.854 174.222 176.094 -0.029 0.000 1.031 3 V CA -1.384 60.910 62.300 -0.010 0.000 0.881 3 V CB 1.309 33.152 31.823 0.033 0.000 0.982 3 V HN 0.714 nan 8.190 nan 0.000 0.451 4 P HA 0.169 nan 4.420 nan 0.000 0.266 4 P C -0.385 176.897 177.300 -0.030 0.000 1.195 4 P CA 0.024 63.096 63.100 -0.047 0.000 0.768 4 P CB 0.295 31.953 31.700 -0.070 0.000 0.838 5 M N 2.091 121.687 119.600 -0.007 0.000 2.409 5 M HA 0.456 4.936 4.480 -0.000 0.000 0.329 5 M C 0.067 176.380 176.300 0.022 0.000 1.180 5 M CA -0.773 54.538 55.300 0.017 0.000 1.053 5 M CB 1.441 34.049 32.600 0.014 0.000 1.586 5 M HN 0.198 nan 8.290 nan 0.000 0.461 6 V N 0.080 120.027 119.914 0.056 0.000 3.130 6 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 6 V C -0.811 175.331 176.094 0.080 0.000 1.158 6 V CA -0.967 61.368 62.300 0.059 0.000 1.029 6 V CB 2.543 34.403 31.823 0.062 0.000 1.057 6 V HN 0.775 nan 8.190 nan 0.000 0.436 7 I N 1.385 121.993 120.570 0.063 0.000 2.493 7 I HA 0.587 4.757 4.170 -0.000 0.000 0.298 7 I C -0.348 175.819 176.117 0.084 0.000 0.998 7 I CA -0.315 61.017 61.300 0.054 0.000 1.137 7 I CB 1.959 39.973 38.000 0.023 0.000 1.310 7 I HN 0.882 nan 8.210 nan 0.000 0.445 8 E N 5.919 126.177 120.200 0.096 0.000 2.185 8 E HA 0.224 4.574 4.350 -0.000 0.000 0.261 8 E C -1.166 175.472 176.600 0.063 0.000 0.879 8 E CA -0.782 55.684 56.400 0.110 0.000 0.756 8 E CB 1.206 31.034 29.700 0.213 0.000 1.152 8 E HN 0.414 nan 8.360 nan 0.000 0.416 9 Q N 2.737 122.565 119.800 0.047 0.000 2.307 9 Q HA 0.131 4.471 4.340 -0.000 0.000 0.259 9 Q C 0.260 176.281 176.000 0.035 0.000 0.998 9 Q CA 0.004 55.825 55.803 0.031 0.000 0.923 9 Q CB 1.370 30.121 28.738 0.022 0.000 1.196 9 Q HN 0.623 nan 8.270 nan 0.000 0.416 16 S N 1.296 116.787 115.700 -0.349 0.000 2.451 16 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 16 S C -1.312 173.055 174.600 -0.388 0.000 1.116 16 S CA -0.360 57.694 58.200 -0.245 0.000 1.093 16 S CB 0.453 63.571 63.200 -0.137 0.000 1.017 16 S HN 0.333 nan 8.310 nan 0.000 0.482 17 F N 1.682 121.635 119.950 0.004 0.000 2.565 17 F HA 0.296 4.822 4.527 -0.001 0.000 0.313 17 F C 0.103 175.902 175.800 -0.002 0.000 1.091 17 F CA -1.274 56.730 58.000 0.007 0.000 0.915 17 F CB 1.711 40.721 39.000 0.015 0.000 1.208 17 F HN 0.552 nan 8.300 nan 0.000 0.453 18 D N 1.651 122.190 120.400 0.232 0.000 2.357 18 D HA 0.093 4.732 4.640 -0.000 0.000 0.242 18 D C 1.092 177.439 176.300 0.079 0.000 1.153 18 D CA -0.352 53.718 54.000 0.115 0.000 0.918 18 D CB 1.223 42.085 40.800 0.103 0.000 1.181 18 D HN 0.613 nan 8.370 nan 0.000 0.435 19 I N 0.656 121.194 120.570 -0.053 0.000 2.264 19 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 19 I C 1.168 177.199 176.117 -0.143 0.000 1.111 19 I CA 1.381 62.592 61.300 -0.148 0.000 1.382 19 I CB -0.067 37.756 38.000 -0.295 0.000 1.060 19 I HN 0.472 nan 8.210 nan 0.000 0.418 20 Y N 0.317 120.617 120.300 0.000 0.000 2.200 20 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 20 Y C 2.861 178.767 175.900 0.009 0.000 1.137 20 Y CA 1.411 59.525 58.100 0.024 0.000 1.163 20 Y CB -0.953 37.510 38.460 0.005 0.000 0.988 20 Y HN 0.138 nan 8.280 nan 0.000 0.518 21 S N -0.339 115.442 115.700 0.135 0.000 2.382 21 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 21 S C 2.073 176.462 174.600 -0.353 0.000 1.027 21 S CA 1.305 59.505 58.200 0.000 0.000 0.991 21 S CB -0.236 63.074 63.200 0.182 0.000 0.823 21 S HN 0.270 nan 8.310 nan 0.000 0.469 22 R N 1.313 121.604 120.500 -0.349 0.000 2.081 22 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 22 R C 1.802 177.930 176.300 -0.286 0.000 1.131 22 R CA 1.316 57.101 56.100 -0.525 0.000 0.960 22 R CB -0.863 29.343 30.300 -0.155 0.000 0.856 22 R HN 0.287 nan 8.270 nan 0.000 0.436 23 L N 0.015 121.186 121.223 -0.087 0.000 2.156 23 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 23 L C 2.046 178.901 176.870 -0.025 0.000 1.095 23 L CA 0.958 55.797 54.840 -0.001 0.000 0.770 23 L CB -0.715 41.450 42.059 0.176 0.000 0.914 23 L HN 0.229 nan 8.230 nan 0.000 0.439 24 L N -0.096 121.120 121.223 -0.012 0.000 2.079 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 24 L C 2.487 179.359 176.870 0.003 0.000 1.081 24 L CA 1.741 56.587 54.840 0.010 0.000 0.752 24 L CB -0.597 41.480 42.059 0.030 0.000 0.896 24 L HN 0.199 nan 8.230 nan 0.000 0.433 25 K N -0.509 119.824 120.400 -0.112 0.000 2.209 25 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 25 K C 1.304 177.886 176.600 -0.030 0.000 1.048 25 K CA 1.263 57.500 56.287 -0.084 0.000 0.940 25 K CB 0.046 32.384 32.500 -0.271 0.000 0.729 25 K HN 0.303 nan 8.250 nan 0.000 0.451 26 E N 0.639 120.813 120.200 -0.044 0.000 2.403 26 E HA 0.057 4.407 4.350 -0.000 0.000 0.188 26 E C -0.469 176.142 176.600 0.020 0.000 1.056 26 E CA 0.039 56.429 56.400 -0.017 0.000 0.892 26 E CB 0.255 29.931 29.700 -0.040 0.000 1.049 26 E HN 0.246 nan 8.360 nan 0.000 0.465 27 R N -0.884 119.633 120.500 0.028 0.000 3.776 27 R HA -0.118 4.222 4.340 -0.000 0.000 0.312 27 R C -0.489 175.836 176.300 0.042 0.000 1.181 27 R CA 0.344 56.476 56.100 0.052 0.000 0.836 27 R CB -2.398 27.949 30.300 0.077 0.000 1.324 27 R HN -0.069 nan 8.270 nan 0.000 0.501 28 V N 2.085 121.957 119.914 -0.070 0.000 2.398 28 V HA 0.503 4.622 4.120 -0.000 0.000 0.286 28 V C 0.598 176.520 176.094 -0.286 0.000 1.026 28 V CA -0.412 61.707 62.300 -0.301 0.000 0.868 28 V CB 1.835 33.364 31.823 -0.490 0.000 0.982 28 V HN 0.137 nan 8.190 nan 0.000 0.443 29 I N 4.607 124.959 120.570 -0.364 0.000 2.474 29 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 29 I C -0.915 175.012 176.117 -0.316 0.000 1.005 29 I CA -0.397 60.784 61.300 -0.199 0.000 1.113 29 I CB 1.972 39.925 38.000 -0.077 0.000 1.289 29 I HN 0.393 nan 8.210 nan 0.000 0.436 30 F N 5.748 125.668 119.950 -0.050 0.000 2.420 30 F HA 0.471 4.997 4.527 -0.000 0.000 0.342 30 F C -0.062 175.730 175.800 -0.014 0.000 1.113 30 F CA -0.529 57.471 58.000 0.000 0.000 1.059 30 F CB 1.434 40.418 39.000 -0.026 0.000 1.128 30 F HN 0.250 nan 8.300 nan 0.000 0.475 31 L N 3.812 125.155 121.223 0.200 0.000 2.295 31 L HA 0.552 4.891 4.340 -0.000 0.000 0.281 31 L C -0.974 175.983 176.870 0.145 0.000 1.018 31 L CA 0.097 55.016 54.840 0.133 0.000 0.841 31 L CB 0.638 42.760 42.059 0.105 0.000 1.218 31 L HN 0.602 nan 8.230 nan 0.000 0.424 32 T N 3.650 118.264 114.554 0.100 0.000 2.841 32 T HA 0.739 5.088 4.350 -0.000 0.000 0.285 32 T C 0.205 174.937 174.700 0.054 0.000 0.991 32 T CA 0.178 62.329 62.100 0.084 0.000 0.966 32 T CB 1.626 70.522 68.868 0.046 0.000 0.962 32 T HN 1.040 nan 8.240 nan 0.000 0.438 33 G N 2.491 111.326 108.800 0.058 0.000 2.598 33 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 33 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 33 G C -0.287 174.640 174.900 0.044 0.000 1.302 33 G CA -0.583 44.544 45.100 0.046 0.000 0.903 33 G HN 0.881 nan 8.290 nan 0.000 0.575 34 Q N -0.644 119.179 119.800 0.038 0.000 2.330 34 Q HA 0.378 4.718 4.340 -0.000 0.000 0.279 34 Q C 0.403 176.425 176.000 0.036 0.000 1.024 34 Q CA -0.228 55.596 55.803 0.036 0.000 0.900 34 Q CB 0.668 29.425 28.738 0.032 0.000 1.221 34 Q HN 0.589 nan 8.270 nan 0.000 0.396 35 V N 4.867 124.802 119.914 0.035 0.000 2.427 35 V HA 0.117 4.237 4.120 -0.000 0.000 0.268 35 V C -0.246 175.860 176.094 0.020 0.000 1.046 35 V CA 0.134 62.453 62.300 0.033 0.000 0.970 35 V CB 0.643 32.489 31.823 0.039 0.000 1.001 35 V HN 0.854 nan 8.190 nan 0.000 0.476 36 E N 2.201 122.409 120.200 0.014 0.000 2.454 36 E HA 0.418 4.767 4.350 -0.000 0.000 0.279 36 E C 0.001 176.577 176.600 -0.039 0.000 1.029 36 E CA -0.790 55.602 56.400 -0.013 0.000 0.831 36 E CB 0.525 30.220 29.700 -0.009 0.000 1.405 36 E HN 0.137 nan 8.360 nan 0.000 0.463 37 D N -0.232 120.099 120.400 -0.115 0.000 2.133 37 D HA -0.185 4.455 4.640 -0.000 0.000 0.192 37 D C 1.349 177.570 176.300 -0.132 0.000 1.001 37 D CA 2.031 55.929 54.000 -0.170 0.000 0.844 37 D CB -0.265 40.355 40.800 -0.299 0.000 0.944 37 D HN 0.592 nan 8.370 nan 0.000 0.447 38 H N -0.575 118.502 119.070 0.011 0.000 2.333 38 H HA -0.066 4.490 4.556 -0.001 0.000 0.302 38 H C 2.177 177.509 175.328 0.007 0.000 1.075 38 H CA 1.517 57.570 56.048 0.008 0.000 1.348 38 H CB -0.091 29.674 29.762 0.005 0.000 1.393 38 H HN 0.171 nan 8.280 nan 0.000 0.509 39 M N 0.276 119.949 119.600 0.121 0.000 2.213 39 M HA 0.061 4.540 4.480 -0.000 0.000 0.263 39 M C 2.327 178.658 176.300 0.051 0.000 1.062 39 M CA 1.862 57.202 55.300 0.067 0.000 1.105 39 M CB -0.281 32.348 32.600 0.048 0.000 1.385 39 M HN 0.148 nan 8.290 nan 0.000 0.417 40 A N 0.848 123.695 122.820 0.045 0.000 1.897 40 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 40 A C 2.055 179.664 177.584 0.042 0.000 1.181 40 A CA 1.646 53.707 52.037 0.041 0.000 0.620 40 A CB -0.855 18.163 19.000 0.030 0.000 0.821 40 A HN 0.643 nan 8.150 nan 0.000 0.443 41 N N -0.191 118.534 118.700 0.042 0.000 2.309 41 N HA -0.104 4.635 4.740 -0.000 0.000 0.182 41 N C 1.520 177.059 175.510 0.048 0.000 1.018 41 N CA 1.097 54.174 53.050 0.045 0.000 0.876 41 N CB -0.371 38.147 38.487 0.051 0.000 0.972 41 N HN 0.389 nan 8.380 nan 0.000 0.434 42 L N 1.342 122.595 121.223 0.050 0.000 2.093 42 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 42 L C 1.969 178.859 176.870 0.034 0.000 1.085 42 L CA 1.105 55.966 54.840 0.036 0.000 0.755 42 L CB -0.381 41.695 42.059 0.027 0.000 0.904 42 L HN 0.052 nan 8.230 nan 0.000 0.435 43 I N -1.996 118.597 120.570 0.038 0.000 2.252 43 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 43 I C 2.296 178.441 176.117 0.046 0.000 1.102 43 I CA 0.885 62.209 61.300 0.040 0.000 1.385 43 I CB -0.284 37.742 38.000 0.043 0.000 1.064 43 I HN 0.031 nan 8.210 nan 0.000 0.414 44 V N 1.104 121.046 119.914 0.047 0.000 2.332 44 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 44 V C 2.736 178.867 176.094 0.060 0.000 1.055 44 V CA 2.068 64.398 62.300 0.050 0.000 1.038 44 V CB -1.002 30.845 31.823 0.041 0.000 0.651 44 V HN 0.503 nan 8.190 nan 0.000 0.450 45 A N -0.900 121.954 122.820 0.058 0.000 1.908 45 A HA -0.315 4.004 4.320 -0.000 0.000 0.218 45 A C 2.169 179.817 177.584 0.106 0.000 1.181 45 A CA 2.124 54.202 52.037 0.069 0.000 0.627 45 A CB -0.520 18.506 19.000 0.044 0.000 0.818 45 A HN 0.633 nan 8.150 nan 0.000 0.445 46 Q N -1.096 118.757 119.800 0.088 0.000 2.084 46 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 46 Q C 2.238 178.337 176.000 0.165 0.000 0.978 46 Q CA 1.738 57.618 55.803 0.129 0.000 0.844 46 Q CB -0.267 28.517 28.738 0.077 0.000 0.898 46 Q HN 0.721 nan 8.270 nan 0.000 0.426 47 M N 0.077 119.737 119.600 0.099 0.000 2.117 47 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 47 M C 2.093 178.441 176.300 0.081 0.000 1.065 47 M CA 1.370 56.712 55.300 0.070 0.000 1.114 47 M CB -0.212 32.416 32.600 0.046 0.000 1.361 47 M HN 0.229 nan 8.290 nan 0.000 0.408 48 L N -1.038 120.249 121.223 0.106 0.000 2.083 48 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 48 L C 2.489 179.430 176.870 0.118 0.000 1.083 48 L CA 1.095 55.999 54.840 0.107 0.000 0.752 48 L CB -0.711 41.411 42.059 0.106 0.000 0.899 48 L HN 0.230 nan 8.230 nan 0.000 0.433 49 F N 0.883 120.847 119.950 0.024 0.000 2.102 49 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 49 F C 2.182 177.992 175.800 0.015 0.000 1.105 49 F CA 1.561 59.574 58.000 0.022 0.000 1.239 49 F CB -0.258 38.756 39.000 0.024 0.000 0.991 49 F HN -0.141 nan 8.300 nan 0.000 0.474 50 L N 0.207 121.368 121.223 -0.102 0.000 2.083 50 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 50 L C 2.558 179.311 176.870 -0.195 0.000 1.083 50 L CA 1.831 56.543 54.840 -0.214 0.000 0.752 50 L CB -0.898 41.142 42.059 -0.032 0.000 0.899 50 L HN 0.311 nan 8.230 nan 0.000 0.433 51 E N 0.682 120.818 120.200 -0.107 0.000 2.077 51 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 51 E C 2.164 178.697 176.600 -0.111 0.000 0.989 51 E CA 1.340 57.689 56.400 -0.085 0.000 0.800 51 E CB 0.018 29.702 29.700 -0.026 0.000 0.746 51 E HN 0.457 nan 8.360 nan 0.000 0.452 52 A N 0.875 123.618 122.820 -0.130 0.000 2.014 52 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 52 A C 1.934 179.404 177.584 -0.190 0.000 1.163 52 A CA 0.960 52.923 52.037 -0.123 0.000 0.652 52 A CB -0.232 18.722 19.000 -0.077 0.000 0.808 52 A HN 0.215 nan 8.150 nan 0.000 0.449 53 E N -0.139 119.862 120.200 -0.332 0.000 2.046 53 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 53 E C 0.084 176.579 176.600 -0.175 0.000 0.982 53 E CA 0.765 56.973 56.400 -0.320 0.000 0.800 53 E CB -0.021 29.379 29.700 -0.500 0.000 0.756 53 E HN 0.515 nan 8.360 nan 0.000 0.449 54 N N -0.792 117.815 118.700 -0.155 0.000 2.699 54 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 54 N C -2.554 172.900 175.510 -0.093 0.000 1.216 54 N CA -1.225 51.765 53.050 -0.100 0.000 0.844 54 N CB 1.588 40.029 38.487 -0.077 0.000 1.462 54 N HN -0.285 nan 8.380 nan 0.000 0.555 55 P HA -0.001 nan 4.420 nan 0.000 0.222 55 P C 0.678 177.931 177.300 -0.079 0.000 1.147 55 P CA 1.005 64.057 63.100 -0.081 0.000 0.790 55 P CB 0.576 32.232 31.700 -0.073 0.000 0.780 56 E N -0.498 119.661 120.200 -0.067 0.000 2.318 56 E HA 0.042 4.391 4.350 -0.000 0.000 0.193 56 E C 0.431 176.996 176.600 -0.058 0.000 0.998 56 E CA 0.513 56.878 56.400 -0.059 0.000 0.859 56 E CB 0.114 29.787 29.700 -0.045 0.000 0.812 56 E HN 0.401 nan 8.360 nan 0.000 0.492 57 K N 1.955 122.318 120.400 -0.061 0.000 2.172 57 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 57 K C -0.387 176.156 176.600 -0.095 0.000 1.013 57 K CA -0.619 55.636 56.287 -0.054 0.000 0.913 57 K CB 0.901 33.381 32.500 -0.033 0.000 1.055 57 K HN -0.151 nan 8.250 nan 0.000 0.461 58 D N 1.819 122.147 120.400 -0.120 0.000 2.449 58 D HA 0.061 4.700 4.640 -0.000 0.000 0.236 58 D C 0.053 176.124 176.300 -0.383 0.000 1.149 58 D CA 0.458 54.295 54.000 -0.272 0.000 0.878 58 D CB 0.532 41.117 40.800 -0.357 0.000 1.198 58 D HN 0.261 nan 8.370 nan 0.000 0.446 59 I N 1.337 121.635 120.570 -0.453 0.000 2.562 59 I HA 0.267 4.437 4.170 -0.000 0.000 0.301 59 I C -0.780 174.989 176.117 -0.581 0.000 1.003 59 I CA -0.894 60.181 61.300 -0.376 0.000 1.127 59 I CB 1.201 39.092 38.000 -0.182 0.000 1.304 59 I HN 0.194 nan 8.210 nan 0.000 0.446 60 Y N 5.496 125.726 120.300 -0.118 0.000 2.341 60 Y HA 0.511 5.060 4.550 -0.000 0.000 0.338 60 Y C -0.547 175.197 175.900 -0.260 0.000 0.965 60 Y CA -0.798 57.214 58.100 -0.146 0.000 1.108 60 Y CB 1.661 40.000 38.460 -0.201 0.000 1.180 60 Y HN 0.290 nan 8.280 nan 0.000 0.458 61 L N 4.961 126.200 121.223 0.027 0.000 2.295 61 L HA 0.492 4.831 4.340 -0.000 0.000 0.281 61 L C -1.770 175.213 176.870 0.189 0.000 1.018 61 L CA -0.857 53.983 54.840 -0.001 0.000 0.841 61 L CB 0.074 42.147 42.059 0.023 0.000 1.218 61 L HN 0.398 nan 8.230 nan 0.000 0.424 62 Y N 6.080 126.300 120.300 -0.135 0.000 2.383 62 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 62 Y C 0.192 176.106 175.900 0.023 0.000 0.986 62 Y CA -1.186 56.849 58.100 -0.108 0.000 1.175 62 Y CB 0.659 38.913 38.460 -0.343 0.000 1.152 62 Y HN 0.400 nan 8.280 nan 0.000 0.511 63 I N 4.125 124.818 120.570 0.205 0.000 2.354 63 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 63 I C -0.070 176.131 176.117 0.141 0.000 0.989 63 I CA -0.528 60.865 61.300 0.156 0.000 1.188 63 I CB 1.284 39.353 38.000 0.115 0.000 1.342 63 I HN 0.445 nan 8.210 nan 0.000 0.457 64 N N 4.599 123.385 118.700 0.143 0.000 2.640 64 N HA 0.321 5.061 4.740 -0.000 0.000 0.262 64 N C -1.627 173.938 175.510 0.092 0.000 1.174 64 N CA -0.137 52.981 53.050 0.113 0.000 0.791 64 N CB 1.383 39.946 38.487 0.126 0.000 1.279 64 N HN 0.573 nan 8.380 nan 0.000 0.535 65 S N 2.639 118.384 115.700 0.075 0.000 2.533 65 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 65 S C -2.513 172.114 174.600 0.045 0.000 1.143 65 S CA -1.062 57.175 58.200 0.061 0.000 0.891 65 S CB 1.677 64.916 63.200 0.065 0.000 1.105 65 S HN 0.310 nan 8.310 nan 0.000 0.468 66 P HA 0.299 nan 4.420 nan 0.000 0.255 66 P C 0.886 178.190 177.300 0.007 0.000 1.248 66 P CA 0.895 64.010 63.100 0.025 0.000 0.807 66 P CB -0.280 31.442 31.700 0.036 0.000 1.150 67 G N -0.944 107.867 108.800 0.017 0.000 2.545 67 G HA2 0.236 4.196 3.960 -0.000 0.000 0.216 67 G HA3 0.236 4.196 3.960 -0.000 0.000 0.216 67 G C -0.115 174.801 174.900 0.028 0.000 1.314 67 G CA -0.268 44.842 45.100 0.016 0.000 0.906 67 G HN 0.634 nan 8.290 nan 0.000 0.563 68 G N -2.878 105.939 108.800 0.028 0.000 2.491 68 G HA2 0.505 4.465 3.960 -0.000 0.000 0.183 68 G HA3 0.505 4.465 3.960 -0.000 0.000 0.183 68 G C -0.383 174.526 174.900 0.015 0.000 1.221 68 G CA 0.619 45.734 45.100 0.026 0.000 0.996 68 G HN 1.926 nan 8.290 nan 0.000 0.474 69 V N 2.507 122.425 119.914 0.007 0.000 2.540 69 V HA 0.148 4.267 4.120 -0.000 0.000 0.297 69 V C 1.936 178.021 176.094 -0.015 0.000 1.024 69 V CA 0.340 62.637 62.300 -0.006 0.000 1.105 69 V CB 0.694 32.510 31.823 -0.012 0.000 0.938 69 V HN 0.569 nan 8.190 nan 0.000 0.482 70 I N 3.927 124.478 120.570 -0.032 0.000 2.179 70 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 70 I C 2.635 178.720 176.117 -0.054 0.000 1.088 70 I CA 1.968 63.228 61.300 -0.066 0.000 1.357 70 I CB -0.436 37.507 38.000 -0.094 0.000 1.051 70 I HN 0.928 nan 8.210 nan 0.000 0.409 71 T N -0.505 114.027 114.554 -0.036 0.000 2.788 71 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 71 T C 1.992 176.689 174.700 -0.005 0.000 1.044 71 T CA 1.067 63.154 62.100 -0.021 0.000 1.139 71 T CB -0.498 68.360 68.868 -0.018 0.000 0.867 71 T HN 0.346 nan 8.240 nan 0.000 0.454 72 A N 1.892 124.708 122.820 -0.007 0.000 1.902 72 A HA 0.260 4.579 4.320 -0.000 0.000 0.217 72 A C 2.762 180.366 177.584 0.033 0.000 1.181 72 A CA 1.648 53.687 52.037 0.004 0.000 0.623 72 A CB -1.617 17.378 19.000 -0.009 0.000 0.818 72 A HN 0.617 nan 8.150 nan 0.000 0.443 73 G N -0.921 107.899 108.800 0.034 0.000 2.418 73 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 73 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 73 G C 1.427 176.405 174.900 0.130 0.000 1.158 73 G CA 1.280 46.426 45.100 0.077 0.000 0.771 73 G HN 0.338 nan 8.290 nan 0.000 0.545 74 M N 2.057 121.706 119.600 0.081 0.000 2.296 74 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 74 M C 2.843 179.247 176.300 0.175 0.000 1.064 74 M CA 1.345 56.729 55.300 0.140 0.000 1.109 74 M CB -0.995 31.628 32.600 0.039 0.000 1.396 74 M HN 0.436 nan 8.290 nan 0.000 0.430 75 S N 0.341 116.104 115.700 0.105 0.000 2.383 75 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 75 S C 1.966 176.626 174.600 0.099 0.000 1.026 75 S CA 0.877 59.126 58.200 0.082 0.000 0.981 75 S CB -0.724 62.502 63.200 0.043 0.000 0.818 75 S HN 0.491 nan 8.310 nan 0.000 0.472 76 I N 0.084 120.726 120.570 0.119 0.000 2.233 76 I HA -0.083 4.086 4.170 -0.000 0.000 0.243 76 I C 2.535 178.737 176.117 0.140 0.000 1.093 76 I CA 1.611 62.979 61.300 0.114 0.000 1.380 76 I CB -0.552 37.516 38.000 0.113 0.000 1.067 76 I HN 0.283 nan 8.210 nan 0.000 0.413 77 Y N 2.181 122.544 120.300 0.106 0.000 2.097 77 Y HA -0.352 4.198 4.550 -0.001 0.000 0.282 77 Y C 2.220 178.185 175.900 0.109 0.000 1.152 77 Y CA 2.041 60.215 58.100 0.123 0.000 1.136 77 Y CB -0.315 38.300 38.460 0.259 0.000 0.975 77 Y HN 0.168 nan 8.280 nan 0.000 0.498 78 D N -0.869 119.654 120.400 0.204 0.000 2.144 78 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 78 D C 2.157 178.486 176.300 0.048 0.000 0.984 78 D CA 1.888 55.954 54.000 0.109 0.000 0.834 78 D CB -0.451 40.446 40.800 0.161 0.000 0.955 78 D HN 0.405 nan 8.370 nan 0.000 0.465 79 T N 0.692 115.277 114.554 0.051 0.000 2.746 79 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 79 T C 2.142 176.875 174.700 0.056 0.000 1.039 79 T CA 0.929 63.073 62.100 0.074 0.000 1.142 79 T CB -0.145 68.757 68.868 0.056 0.000 0.866 79 T HN 0.150 nan 8.240 nan 0.000 0.444 80 M N 0.884 120.463 119.600 -0.034 0.000 2.082 80 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 80 M C 2.576 178.805 176.300 -0.119 0.000 1.069 80 M CA 1.482 56.726 55.300 -0.094 0.000 1.102 80 M CB -0.367 32.138 32.600 -0.160 0.000 1.336 80 M HN 0.118 nan 8.290 nan 0.000 0.404 81 Q N -0.806 118.882 119.800 -0.186 0.000 2.172 81 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 81 Q C 1.872 177.856 176.000 -0.026 0.000 0.964 81 Q CA 1.352 57.067 55.803 -0.146 0.000 0.855 81 Q CB -0.617 27.990 28.738 -0.217 0.000 0.918 81 Q HN 0.548 nan 8.270 nan 0.000 0.444 82 F N 2.230 122.126 119.950 -0.090 0.000 2.149 82 F HA 0.027 4.553 4.527 -0.001 0.000 0.294 82 F C 1.229 177.000 175.800 -0.048 0.000 1.095 82 F CA -0.004 57.965 58.000 -0.050 0.000 1.276 82 F CB 0.018 39.001 39.000 -0.029 0.000 1.023 82 F HN -0.014 nan 8.300 nan 0.000 0.480 83 I N 0.224 120.788 120.570 -0.011 0.000 2.892 83 I HA -0.014 4.156 4.170 -0.000 0.000 0.287 83 I C 1.517 177.513 176.117 -0.202 0.000 1.205 83 I CA -0.230 61.002 61.300 -0.114 0.000 1.409 83 I CB 0.687 38.699 38.000 0.021 0.000 1.367 83 I HN 0.207 nan 8.210 nan 0.000 0.597 84 K N 3.920 124.197 120.400 -0.205 0.000 2.057 84 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 84 K C -1.422 175.101 176.600 -0.128 0.000 1.050 84 K CA 0.368 56.551 56.287 -0.174 0.000 0.935 84 K CB -1.075 31.334 32.500 -0.151 0.000 0.715 84 K HN 0.593 nan 8.250 nan 0.000 0.439 85 P HA -0.024 nan 4.420 nan 0.000 0.266 85 P C -1.111 176.118 177.300 -0.119 0.000 1.195 85 P CA 0.187 63.219 63.100 -0.113 0.000 0.768 85 P CB 0.423 32.055 31.700 -0.114 0.000 0.838 86 D N 1.126 121.452 120.400 -0.122 0.000 2.424 86 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 86 D C -0.251 175.952 176.300 -0.163 0.000 1.134 86 D CA 0.327 54.254 54.000 -0.122 0.000 0.881 86 D CB 0.362 41.099 40.800 -0.105 0.000 1.191 86 D HN -0.053 nan 8.370 nan 0.000 0.445 87 V N 2.402 122.235 119.914 -0.135 0.000 2.311 87 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 87 V C 0.484 176.516 176.094 -0.102 0.000 1.022 87 V CA -0.649 61.565 62.300 -0.143 0.000 0.830 87 V CB 1.211 32.972 31.823 -0.103 0.000 1.012 87 V HN 0.463 nan 8.190 nan 0.000 0.452 88 S N 4.494 120.115 115.700 -0.131 0.000 2.523 88 S HA 0.533 5.003 4.470 -0.000 0.000 0.275 88 S C 0.296 175.000 174.600 0.172 0.000 1.281 88 S CA -0.337 57.898 58.200 0.058 0.000 1.050 88 S CB 0.636 63.930 63.200 0.157 0.000 0.937 88 S HN 0.944 nan 8.310 nan 0.000 0.492 89 T N 3.161 117.839 114.554 0.207 0.000 2.855 89 T HA 0.710 5.060 4.350 -0.000 0.000 0.281 89 T C -0.377 174.502 174.700 0.299 0.000 1.007 89 T CA -0.800 61.425 62.100 0.207 0.000 1.009 89 T CB 0.735 69.659 68.868 0.093 0.000 0.983 89 T HN 0.533 nan 8.240 nan 0.000 0.455 90 I N 1.730 122.457 120.570 0.261 0.000 2.499 90 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 90 I C -0.108 176.064 176.117 0.091 0.000 1.048 90 I CA -1.028 60.370 61.300 0.163 0.000 1.062 90 I CB 1.953 39.913 38.000 -0.067 0.000 1.238 90 I HN 0.803 nan 8.210 nan 0.000 0.426 91 C N 8.418 127.767 119.300 0.082 0.000 2.394 91 C HA 0.602 5.061 4.460 -0.000 0.000 0.362 91 C C 0.077 175.088 174.990 0.035 0.000 1.268 91 C CA -0.415 58.642 59.018 0.064 0.000 1.828 91 C CB -0.832 26.947 27.740 0.065 0.000 2.442 91 C HN 0.712 nan 8.230 nan 0.000 0.549 92 M N 6.754 126.379 119.600 0.041 0.000 2.243 92 M HA 0.498 4.978 4.480 -0.000 0.000 0.324 92 M C 1.023 177.355 176.300 0.054 0.000 1.031 92 M CA 0.335 55.654 55.300 0.033 0.000 0.949 92 M CB 1.595 34.218 32.600 0.038 0.000 1.615 92 M HN 0.988 nan 8.290 nan 0.000 0.430 93 G N 2.919 111.744 108.800 0.043 0.000 5.306 93 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.318 93 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.318 93 G C -0.187 174.745 174.900 0.053 0.000 1.413 93 G CA 0.702 45.830 45.100 0.046 0.000 0.981 93 G HN 0.915 nan 8.290 nan 0.000 0.788 94 Q N -0.807 119.029 119.800 0.061 0.000 2.418 94 Q HA 0.742 5.082 4.340 -0.000 0.000 0.282 94 Q C -1.011 175.025 176.000 0.060 0.000 1.044 94 Q CA -0.430 55.412 55.803 0.065 0.000 0.813 94 Q CB 2.072 30.855 28.738 0.075 0.000 1.428 94 Q HN 1.882 nan 8.270 nan 0.000 0.402 95 A N 1.129 123.979 122.820 0.050 0.000 2.466 95 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 95 A C -1.012 176.574 177.584 0.003 0.000 1.234 95 A CA -0.131 51.928 52.037 0.037 0.000 0.752 95 A CB 0.915 19.940 19.000 0.042 0.000 1.153 95 A HN 0.858 nan 8.150 nan 0.000 0.458 96 A N 1.986 124.796 122.820 -0.017 0.000 2.337 96 A HA 0.864 5.184 4.320 -0.000 0.000 0.329 96 A C 0.887 178.391 177.584 -0.134 0.000 1.146 96 A CA 0.379 52.359 52.037 -0.096 0.000 0.800 96 A CB 0.377 19.324 19.000 -0.088 0.000 1.220 96 A HN 1.993 nan 8.150 nan 0.000 0.472 97 S N 0.180 115.725 115.700 -0.258 0.000 4.114 97 S HA -0.349 4.121 4.470 -0.000 0.000 0.618 97 S C 1.492 176.060 174.600 -0.054 0.000 1.937 97 S CA 1.871 59.901 58.200 -0.283 0.000 4.228 97 S CB -1.331 61.664 63.200 -0.341 0.000 0.216 97 S HN 1.794 nan 8.310 nan 0.000 0.528 98 M N 3.061 122.654 119.600 -0.011 0.000 2.267 98 M HA 0.065 4.545 4.480 -0.000 0.000 0.263 98 M C 1.839 178.209 176.300 0.115 0.000 1.063 98 M CA 2.576 57.912 55.300 0.059 0.000 1.090 98 M CB -1.248 31.367 32.600 0.025 0.000 1.392 98 M HN 0.601 nan 8.290 nan 0.000 0.422 99 G N -0.743 108.093 108.800 0.059 0.000 2.418 99 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 99 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 99 G C 1.544 176.485 174.900 0.068 0.000 1.158 99 G CA 0.924 46.063 45.100 0.065 0.000 0.771 99 G HN 0.666 nan 8.290 nan 0.000 0.545 100 A N 0.133 122.980 122.820 0.045 0.000 1.930 100 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 100 A C 2.138 179.765 177.584 0.072 0.000 1.175 100 A CA 1.368 53.427 52.037 0.036 0.000 0.627 100 A CB -0.486 18.509 19.000 -0.009 0.000 0.815 100 A HN 0.366 nan 8.150 nan 0.000 0.443 101 F N 0.667 120.599 119.950 -0.029 0.000 2.134 101 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 101 F C 1.866 177.663 175.800 -0.005 0.000 1.097 101 F CA 1.747 59.732 58.000 -0.026 0.000 1.264 101 F CB -0.174 38.801 39.000 -0.042 0.000 1.001 101 F HN 0.136 nan 8.300 nan 0.000 0.479 102 L N -0.574 120.724 121.223 0.125 0.000 2.156 102 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 102 L C 2.345 179.193 176.870 -0.037 0.000 1.095 102 L CA 0.555 55.430 54.840 0.058 0.000 0.770 102 L CB -0.762 41.380 42.059 0.139 0.000 0.914 102 L HN 0.270 nan 8.230 nan 0.000 0.439 103 L N -0.378 120.837 121.223 -0.014 0.000 2.017 103 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 103 L C 2.483 179.305 176.870 -0.080 0.000 1.073 103 L CA 2.229 57.060 54.840 -0.016 0.000 0.745 103 L CB -0.805 41.263 42.059 0.016 0.000 0.894 103 L HN 0.098 nan 8.230 nan 0.000 0.432 104 T N -1.207 113.265 114.554 -0.138 0.000 3.035 104 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 104 T C 1.570 176.050 174.700 -0.366 0.000 1.109 104 T CA 0.815 62.812 62.100 -0.172 0.000 1.119 104 T CB -0.260 68.537 68.868 -0.118 0.000 0.900 104 T HN 0.510 nan 8.240 nan 0.000 0.503 105 A N 0.381 122.893 122.820 -0.513 0.000 2.238 105 A HA 0.495 4.815 4.320 -0.000 0.000 0.208 105 A C 1.386 178.753 177.584 -0.361 0.000 1.177 105 A CA 0.324 51.902 52.037 -0.766 0.000 0.804 105 A CB -0.696 18.038 19.000 -0.445 0.000 0.823 105 A HN 0.545 nan 8.150 nan 0.000 0.482 106 G N -0.763 107.920 108.800 -0.195 0.000 2.664 106 G HA2 0.440 4.400 3.960 -0.000 0.000 0.242 106 G HA3 0.440 4.400 3.960 -0.000 0.000 0.242 106 G C 0.435 175.299 174.900 -0.060 0.000 1.225 106 G CA 0.055 45.096 45.100 -0.098 0.000 0.849 106 G HN 0.850 nan 8.290 nan 0.000 0.581 107 A N 0.614 123.404 122.820 -0.049 0.000 2.546 107 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 107 A C 0.862 178.426 177.584 -0.033 0.000 1.063 107 A CA -0.031 51.986 52.037 -0.034 0.000 0.757 107 A CB 0.126 19.097 19.000 -0.048 0.000 0.991 107 A HN 0.708 nan 8.150 nan 0.000 0.503 108 K N 2.084 122.474 120.400 -0.017 0.000 2.511 108 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 108 K C 1.290 177.856 176.600 -0.057 0.000 1.008 108 K CA 1.629 57.897 56.287 -0.031 0.000 1.050 108 K CB -0.317 32.170 32.500 -0.021 0.000 0.889 108 K HN 1.828 nan 8.250 nan 0.000 0.484 109 G N 3.810 112.553 108.800 -0.096 0.000 2.199 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 109 G C 0.244 175.032 174.900 -0.186 0.000 0.982 109 G CA 0.593 45.623 45.100 -0.117 0.000 0.632 109 G HN 0.605 nan 8.290 nan 0.000 0.529 110 K N -0.032 120.255 120.400 -0.188 0.000 2.676 110 K HA 0.271 4.590 4.320 -0.000 0.000 0.205 110 K C 0.405 176.871 176.600 -0.222 0.000 1.084 110 K CA -0.380 55.828 56.287 -0.131 0.000 1.057 110 K CB 0.846 33.388 32.500 0.071 0.000 0.791 110 K HN 0.269 nan 8.250 nan 0.000 0.484 111 R N 0.631 120.842 120.500 -0.482 0.000 2.387 111 R HA 0.463 4.802 4.340 -0.000 0.000 0.314 111 R C -0.943 175.048 176.300 -0.514 0.000 0.958 111 R CA -0.471 55.454 56.100 -0.292 0.000 0.846 111 R CB 0.904 31.113 30.300 -0.151 0.000 1.147 111 R HN -0.089 nan 8.270 nan 0.000 0.447 112 F N 0.606 120.577 119.950 0.034 0.000 2.577 112 F HA 0.489 5.015 4.527 -0.001 0.000 0.318 112 F C -0.112 175.695 175.800 0.013 0.000 1.065 112 F CA -0.899 57.114 58.000 0.023 0.000 0.929 112 F CB 1.775 40.785 39.000 0.018 0.000 1.237 112 F HN 0.325 nan 8.300 nan 0.000 0.468 113 C N 2.884 122.301 119.300 0.195 0.000 2.417 113 C HA 0.615 5.075 4.460 -0.000 0.000 0.324 113 C C 0.080 175.132 174.990 0.104 0.000 1.240 113 C CA -0.992 58.096 59.018 0.117 0.000 1.632 113 C CB 0.979 28.767 27.740 0.080 0.000 2.241 113 C HN 0.615 nan 8.230 nan 0.000 0.499 114 L N 4.828 126.085 121.223 0.058 0.000 2.439 114 L HA 0.187 4.527 4.340 -0.000 0.000 0.269 114 L C -1.230 175.669 176.870 0.048 0.000 1.179 114 L CA -0.962 53.899 54.840 0.035 0.000 0.828 114 L CB 0.628 42.687 42.059 -0.000 0.000 1.106 114 L HN 0.474 nan 8.230 nan 0.000 0.467 115 P HA -0.159 nan 4.420 nan 0.000 0.217 115 P C 0.235 177.562 177.300 0.044 0.000 1.151 115 P CA 1.578 64.712 63.100 0.057 0.000 0.849 115 P CB 0.142 31.886 31.700 0.073 0.000 0.787 116 N N -1.898 116.824 118.700 0.036 0.000 2.234 116 N HA 0.056 4.796 4.740 -0.000 0.000 0.227 116 N C -0.096 175.431 175.510 0.029 0.000 1.151 116 N CA -0.191 52.876 53.050 0.028 0.000 0.865 116 N CB 0.080 38.580 38.487 0.022 0.000 1.066 116 N HN 0.118 nan 8.380 nan 0.000 0.515 117 S N 0.892 116.613 115.700 0.035 0.000 2.614 117 S HA 0.428 4.898 4.470 -0.000 0.000 0.265 117 S C 0.275 174.905 174.600 0.049 0.000 1.303 117 S CA -0.736 57.488 58.200 0.041 0.000 1.000 117 S CB 1.188 64.414 63.200 0.043 0.000 0.935 117 S HN 0.400 nan 8.310 nan 0.000 0.551 118 R N -0.685 119.851 120.500 0.061 0.000 2.836 118 R HA 0.845 5.184 4.340 -0.000 0.000 0.269 118 R C -1.878 174.474 176.300 0.086 0.000 1.010 118 R CA -1.097 55.051 56.100 0.081 0.000 0.930 118 R CB 1.353 31.715 30.300 0.104 0.000 1.218 118 R HN 0.468 nan 8.270 nan 0.000 0.473 119 V N 1.578 121.544 119.914 0.086 0.000 2.876 119 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 119 V C -0.566 175.518 176.094 -0.017 0.000 1.085 119 V CA -0.890 61.427 62.300 0.028 0.000 0.945 119 V CB 1.956 33.778 31.823 -0.002 0.000 1.017 119 V HN 0.817 nan 8.190 nan 0.000 0.428 120 M N 5.291 124.806 119.600 -0.141 0.000 2.386 120 M HA 0.695 5.175 4.480 -0.000 0.000 0.293 120 M C -1.749 174.351 176.300 -0.333 0.000 1.120 120 M CA -0.576 54.501 55.300 -0.372 0.000 0.909 120 M CB 2.086 34.291 32.600 -0.659 0.000 1.661 120 M HN 0.815 nan 8.290 nan 0.000 0.452 121 I N 1.000 121.377 120.570 -0.321 0.000 2.740 121 I HA 0.776 4.946 4.170 -0.000 0.000 0.303 121 I C -1.067 174.960 176.117 -0.150 0.000 1.044 121 I CA -0.459 60.709 61.300 -0.221 0.000 1.064 121 I CB 2.362 40.289 38.000 -0.122 0.000 1.249 121 I HN 0.960 nan 8.210 nan 0.000 0.433 122 H N 1.869 120.884 119.070 -0.092 0.000 2.863 122 H HA 0.369 4.925 4.556 -0.000 0.000 0.274 122 H C -1.879 173.415 175.328 -0.057 0.000 1.457 122 H CA -1.187 54.812 56.048 -0.082 0.000 1.151 122 H CB 1.137 30.838 29.762 -0.102 0.000 1.844 122 H HN 0.792 nan 8.280 nan 0.000 0.562 123 Q N 0.359 120.186 119.800 0.044 0.000 2.193 123 Q HA 0.556 4.896 4.340 -0.000 0.000 0.246 123 Q C -2.760 173.149 176.000 -0.152 0.000 0.959 123 Q CA -2.025 53.753 55.803 -0.041 0.000 0.904 123 Q CB 1.305 30.005 28.738 -0.063 0.000 1.238 123 Q HN 0.304 nan 8.270 nan 0.000 0.469 124 P HA 0.018 nan 4.420 nan 0.000 0.266 124 P C -1.120 176.097 177.300 -0.138 0.000 1.195 124 P CA 0.332 63.371 63.100 -0.102 0.000 0.768 124 P CB 0.381 32.034 31.700 -0.079 0.000 0.838 125 L N 2.153 123.303 121.223 -0.122 0.000 2.334 125 L HA 0.852 5.192 4.340 -0.000 0.000 0.276 125 L C 0.921 177.761 176.870 -0.050 0.000 1.014 125 L CA -0.127 54.651 54.840 -0.104 0.000 0.815 125 L CB 1.995 43.988 42.059 -0.110 0.000 1.268 125 L HN 0.535 nan 8.230 nan 0.000 0.428 126 G N 0.397 109.178 108.800 -0.033 0.000 2.619 126 G HA2 0.751 4.711 3.960 -0.000 0.000 0.305 126 G HA3 0.751 4.711 3.960 -0.000 0.000 0.305 126 G C -1.426 173.478 174.900 0.007 0.000 1.330 126 G CA -0.187 44.910 45.100 -0.004 0.000 0.789 126 G HN 0.866 nan 8.290 nan 0.000 0.487 127 G N -1.836 106.983 108.800 0.032 0.000 2.633 127 G HA2 0.621 4.580 3.960 -0.000 0.000 0.299 127 G HA3 0.621 4.580 3.960 -0.000 0.000 0.299 127 G C -2.332 172.615 174.900 0.080 0.000 1.501 127 G CA -0.350 44.771 45.100 0.035 0.000 0.887 127 G HN 1.407 nan 8.290 nan 0.000 0.561 128 Y N 0.419 120.669 120.300 -0.082 0.000 2.597 128 Y HA 0.782 5.331 4.550 -0.000 0.000 0.340 128 Y C -0.930 174.907 175.900 -0.106 0.000 1.097 128 Y CA -0.842 57.170 58.100 -0.147 0.000 1.037 128 Y CB 2.508 40.826 38.460 -0.236 0.000 1.305 128 Y HN 0.712 nan 8.280 nan 0.000 0.463 129 Q N 3.251 122.448 119.800 -1.005 0.000 2.305 129 Q HA 0.666 5.006 4.340 -0.000 0.000 0.271 129 Q C -0.939 174.587 176.000 -0.789 0.000 1.046 129 Q CA -0.101 55.337 55.803 -0.608 0.000 0.798 129 Q CB 2.104 30.619 28.738 -0.372 0.000 1.286 129 Q HN 1.164 nan 8.270 nan 0.000 0.435 130 G N 2.120 110.750 108.800 -0.282 0.000 2.403 130 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.223 130 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.223 130 G C -1.421 173.522 174.900 0.072 0.000 1.287 130 G CA -0.900 44.148 45.100 -0.088 0.000 0.982 130 G HN 0.551 nan 8.290 nan 0.000 0.471 131 Q N 0.175 120.050 119.800 0.125 0.000 2.392 131 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 131 Q C 1.662 177.733 176.000 0.118 0.000 1.003 131 Q CA 0.197 56.059 55.803 0.099 0.000 0.888 131 Q CB 1.486 30.273 28.738 0.083 0.000 1.260 131 Q HN 0.919 nan 8.270 nan 0.000 0.435 132 A N 2.516 125.380 122.820 0.073 0.000 1.917 132 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 132 A C 2.037 179.654 177.584 0.056 0.000 1.182 132 A CA 2.376 54.450 52.037 0.062 0.000 0.633 132 A CB -0.800 18.223 19.000 0.038 0.000 0.819 132 A HN 0.856 nan 8.150 nan 0.000 0.448 133 T N 0.224 114.807 114.554 0.047 0.000 2.684 133 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 133 T C 1.496 176.210 174.700 0.023 0.000 1.036 133 T CA 1.609 63.726 62.100 0.029 0.000 1.148 133 T CB -0.423 68.460 68.868 0.025 0.000 0.863 133 T HN 0.522 nan 8.240 nan 0.000 0.436 134 D N 0.762 121.196 120.400 0.057 0.000 2.149 134 D HA 0.050 4.690 4.640 -0.000 0.000 0.201 134 D C 2.134 178.380 176.300 -0.090 0.000 0.972 134 D CA 0.568 54.577 54.000 0.015 0.000 0.835 134 D CB -0.318 40.558 40.800 0.125 0.000 0.966 134 D HN 0.360 nan 8.370 nan 0.000 0.476 135 I N 1.232 121.837 120.570 0.058 0.000 2.208 135 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 135 I C 2.523 178.648 176.117 0.014 0.000 1.097 135 I CA 1.208 62.558 61.300 0.084 0.000 1.363 135 I CB -0.172 37.922 38.000 0.155 0.000 1.051 135 I HN 0.015 nan 8.210 nan 0.000 0.413 136 E N 1.384 121.587 120.200 0.006 0.000 2.077 136 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 136 E C 2.338 178.908 176.600 -0.049 0.000 0.989 136 E CA 1.260 57.652 56.400 -0.013 0.000 0.800 136 E CB -0.016 29.678 29.700 -0.010 0.000 0.746 136 E HN 0.456 nan 8.360 nan 0.000 0.452 137 I N 0.700 121.221 120.570 -0.082 0.000 2.163 137 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 137 I C 2.401 178.378 176.117 -0.234 0.000 1.085 137 I CA 1.245 62.447 61.300 -0.163 0.000 1.347 137 I CB -0.378 37.495 38.000 -0.212 0.000 1.044 137 I HN 0.268 nan 8.210 nan 0.000 0.408 138 H N 0.107 119.027 119.070 -0.251 0.000 2.470 138 H HA 0.056 4.612 4.556 -0.000 0.000 0.289 138 H C 2.323 177.578 175.328 -0.122 0.000 1.033 138 H CA 1.169 57.078 56.048 -0.232 0.000 1.331 138 H CB 0.137 29.654 29.762 -0.408 0.000 1.414 138 H HN 0.359 nan 8.280 nan 0.000 0.545 139 A N 1.559 124.386 122.820 0.012 0.000 1.873 139 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 139 A C 2.456 180.027 177.584 -0.022 0.000 1.186 139 A CA 1.025 53.064 52.037 0.004 0.000 0.616 139 A CB -0.389 18.616 19.000 0.008 0.000 0.823 139 A HN 0.271 nan 8.150 nan 0.000 0.442 140 R N -0.739 119.736 120.500 -0.042 0.000 2.091 140 R HA -0.199 4.140 4.340 -0.000 0.000 0.238 140 R C 2.278 178.543 176.300 -0.058 0.000 1.136 140 R CA 1.712 57.783 56.100 -0.049 0.000 0.959 140 R CB -0.271 29.993 30.300 -0.060 0.000 0.856 140 R HN 0.667 nan 8.270 nan 0.000 0.437 141 E N 1.217 121.368 120.200 -0.082 0.000 2.051 141 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 141 E C 1.733 178.300 176.600 -0.056 0.000 0.991 141 E CA 1.161 57.510 56.400 -0.085 0.000 0.799 141 E CB -0.260 29.360 29.700 -0.135 0.000 0.748 141 E HN 0.325 nan 8.360 nan 0.000 0.449 142 I N -0.099 120.448 120.570 -0.037 0.000 2.493 142 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 142 I C 1.763 177.858 176.117 -0.037 0.000 1.160 142 I CA 0.695 61.977 61.300 -0.031 0.000 1.445 142 I CB 0.084 38.076 38.000 -0.014 0.000 1.086 142 I HN 0.203 nan 8.210 nan 0.000 0.433 143 L N 0.278 121.481 121.223 -0.033 0.000 2.156 143 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 143 L C 2.434 179.284 176.870 -0.033 0.000 1.095 143 L CA 1.192 56.013 54.840 -0.031 0.000 0.770 143 L CB -0.457 41.587 42.059 -0.026 0.000 0.914 143 L HN 0.124 nan 8.230 nan 0.000 0.439 144 K N -0.440 119.938 120.400 -0.038 0.000 2.062 144 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 144 K C 2.056 178.630 176.600 -0.043 0.000 1.051 144 K CA 0.959 57.224 56.287 -0.037 0.000 0.941 144 K CB -0.129 32.347 32.500 -0.041 0.000 0.719 144 K HN 0.062 nan 8.250 nan 0.000 0.440 145 V N 2.108 121.991 119.914 -0.052 0.000 2.287 145 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 145 V C 2.372 178.421 176.094 -0.076 0.000 1.053 145 V CA 1.816 64.075 62.300 -0.069 0.000 1.027 145 V CB -0.431 31.348 31.823 -0.073 0.000 0.646 145 V HN 0.347 nan 8.190 nan 0.000 0.447 146 K N 0.268 120.631 120.400 -0.061 0.000 2.063 146 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 146 K C 2.161 178.740 176.600 -0.036 0.000 1.048 146 K CA 1.813 58.069 56.287 -0.052 0.000 0.928 146 K CB -0.645 31.831 32.500 -0.040 0.000 0.713 146 K HN 0.490 nan 8.250 nan 0.000 0.442 147 G N 1.011 109.795 108.800 -0.028 0.000 2.418 147 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 147 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 147 G C 1.596 176.491 174.900 -0.008 0.000 1.158 147 G CA 0.923 46.015 45.100 -0.013 0.000 0.771 147 G HN 0.272 nan 8.290 nan 0.000 0.545 148 R N 0.021 120.508 120.500 -0.022 0.000 2.073 148 R HA 0.036 4.375 4.340 -0.000 0.000 0.234 148 R C 2.537 178.831 176.300 -0.011 0.000 1.134 148 R CA 1.345 57.436 56.100 -0.015 0.000 0.952 148 R CB -0.540 29.741 30.300 -0.032 0.000 0.850 148 R HN 0.246 nan 8.270 nan 0.000 0.433 149 M N 0.897 120.457 119.600 -0.065 0.000 2.108 149 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 149 M C 1.622 177.967 176.300 0.075 0.000 1.066 149 M CA 1.547 56.793 55.300 -0.090 0.000 1.107 149 M CB -1.317 31.147 32.600 -0.226 0.000 1.356 149 M HN 0.159 nan 8.290 nan 0.000 0.406 150 N N 0.624 119.352 118.700 0.047 0.000 2.120 150 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 150 N C 1.671 177.233 175.510 0.087 0.000 1.024 150 N CA 1.201 54.297 53.050 0.076 0.000 0.852 150 N CB -0.281 38.233 38.487 0.045 0.000 1.003 150 N HN 0.511 nan 8.380 nan 0.000 0.424 151 E N 0.610 120.850 120.200 0.065 0.000 2.051 151 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 151 E C 2.057 178.708 176.600 0.085 0.000 0.991 151 E CA 0.697 57.132 56.400 0.058 0.000 0.799 151 E CB -0.130 29.594 29.700 0.039 0.000 0.748 151 E HN 0.288 nan 8.360 nan 0.000 0.449 152 L N 0.262 121.568 121.223 0.138 0.000 2.093 152 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 152 L C 2.586 179.598 176.870 0.238 0.000 1.085 152 L CA 0.599 55.560 54.840 0.203 0.000 0.755 152 L CB -0.329 41.895 42.059 0.275 0.000 0.904 152 L HN 0.241 nan 8.230 nan 0.000 0.435 153 M N -0.313 119.440 119.600 0.255 0.000 2.117 153 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 153 M C 2.612 178.995 176.300 0.139 0.000 1.065 153 M CA 2.032 57.458 55.300 0.209 0.000 1.114 153 M CB -1.151 31.588 32.600 0.232 0.000 1.361 153 M HN 0.318 nan 8.290 nan 0.000 0.408 154 A N 0.213 123.091 122.820 0.097 0.000 1.883 154 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 154 A C 2.209 179.797 177.584 0.006 0.000 1.186 154 A CA 1.592 53.652 52.037 0.039 0.000 0.624 154 A CB -0.996 18.020 19.000 0.025 0.000 0.822 154 A HN 0.442 nan 8.150 nan 0.000 0.444 155 L N -0.847 120.372 121.223 -0.006 0.000 2.012 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 155 L C 2.362 179.149 176.870 -0.137 0.000 1.073 155 L CA 2.346 57.129 54.840 -0.095 0.000 0.748 155 L CB -0.726 41.240 42.059 -0.154 0.000 0.891 155 L HN 0.527 nan 8.230 nan 0.000 0.431 156 H N -1.275 117.791 119.070 -0.007 0.000 2.436 156 H HA -0.012 4.544 4.556 -0.000 0.000 0.294 156 H C 2.080 177.389 175.328 -0.032 0.000 1.048 156 H CA 1.852 57.884 56.048 -0.027 0.000 1.353 156 H CB -0.211 29.517 29.762 -0.056 0.000 1.414 156 H HN 0.562 nan 8.280 nan 0.000 0.536 157 T N -3.324 111.279 114.554 0.082 0.000 3.035 157 T HA 0.175 4.525 4.350 -0.000 0.000 0.259 157 T C 1.838 176.506 174.700 -0.052 0.000 1.078 157 T CA 0.983 63.094 62.100 0.018 0.000 1.132 157 T CB 0.135 69.010 68.868 0.011 0.000 0.900 157 T HN 0.447 nan 8.240 nan 0.000 0.480 158 G N 0.986 109.753 108.800 -0.054 0.000 2.176 158 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.253 158 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.253 158 G C -0.005 174.835 174.900 -0.101 0.000 0.979 158 G CA -0.039 45.017 45.100 -0.072 0.000 0.641 158 G HN 0.638 nan 8.290 nan 0.000 0.530 159 Q N 0.982 120.699 119.800 -0.139 0.000 2.368 159 Q HA 0.492 4.832 4.340 -0.000 0.000 0.237 159 Q C 1.100 177.050 176.000 -0.082 0.000 0.987 159 Q CA 0.488 56.191 55.803 -0.168 0.000 0.896 159 Q CB 1.310 29.876 28.738 -0.286 0.000 1.241 159 Q HN 0.829 nan 8.270 nan 0.000 0.485 160 S N 0.389 116.050 115.700 -0.065 0.000 2.584 160 S HA 0.021 4.491 4.470 -0.000 0.000 0.270 160 S C 1.095 175.689 174.600 -0.010 0.000 1.346 160 S CA -0.614 57.567 58.200 -0.031 0.000 1.018 160 S CB 0.518 63.703 63.200 -0.024 0.000 0.899 160 S HN 0.609 nan 8.310 nan 0.000 0.542 161 L N 1.189 122.412 121.223 0.001 0.000 2.042 161 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 161 L C 2.227 179.110 176.870 0.022 0.000 1.076 161 L CA 2.003 56.853 54.840 0.016 0.000 0.749 161 L CB -1.285 40.781 42.059 0.013 0.000 0.893 161 L HN 0.823 nan 8.230 nan 0.000 0.432 162 E N -0.682 119.527 120.200 0.014 0.000 2.110 162 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 162 E C 2.155 178.773 176.600 0.029 0.000 0.988 162 E CA 1.313 57.724 56.400 0.018 0.000 0.804 162 E CB -0.323 29.384 29.700 0.011 0.000 0.745 162 E HN 0.548 nan 8.360 nan 0.000 0.458 163 Q N 0.182 119.998 119.800 0.026 0.000 2.046 163 Q HA -0.096 4.243 4.340 -0.000 0.000 0.200 163 Q C 1.905 177.962 176.000 0.096 0.000 0.975 163 Q CA 1.182 57.013 55.803 0.046 0.000 0.836 163 Q CB -0.175 28.566 28.738 0.005 0.000 0.896 163 Q HN 0.216 nan 8.270 nan 0.000 0.428 164 I N 0.846 121.471 120.570 0.092 0.000 2.163 164 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 164 I C 2.035 178.212 176.117 0.100 0.000 1.085 164 I CA 1.677 63.058 61.300 0.135 0.000 1.347 164 I CB -1.214 36.854 38.000 0.113 0.000 1.044 164 I HN 0.400 nan 8.210 nan 0.000 0.408 165 E N 0.392 120.632 120.200 0.066 0.000 2.058 165 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 165 E C 2.355 178.983 176.600 0.046 0.000 0.997 165 E CA 1.124 57.552 56.400 0.047 0.000 0.801 165 E CB -0.133 29.586 29.700 0.032 0.000 0.746 165 E HN 0.430 nan 8.360 nan 0.000 0.450 166 R N 0.638 121.169 120.500 0.052 0.000 2.091 166 R HA -0.134 4.205 4.340 -0.000 0.000 0.238 166 R C 1.554 177.886 176.300 0.054 0.000 1.136 166 R CA 1.508 57.637 56.100 0.049 0.000 0.959 166 R CB -0.041 30.291 30.300 0.052 0.000 0.856 166 R HN 0.138 nan 8.270 nan 0.000 0.437 167 D N -1.085 119.362 120.400 0.079 0.000 2.347 167 D HA -0.045 4.595 4.640 -0.000 0.000 0.213 167 D C 1.329 177.647 176.300 0.030 0.000 0.985 167 D CA 1.164 55.202 54.000 0.064 0.000 0.879 167 D CB 0.338 41.206 40.800 0.114 0.000 0.919 167 D HN 0.357 nan 8.370 nan 0.000 0.526 168 T N -2.728 111.852 114.554 0.043 0.000 3.054 168 T HA 0.116 4.466 4.350 -0.000 0.000 0.255 168 T C 1.436 176.154 174.700 0.029 0.000 1.035 168 T CA -0.235 61.888 62.100 0.039 0.000 0.941 168 T CB 0.591 69.493 68.868 0.057 0.000 1.026 168 T HN -0.218 nan 8.240 nan 0.000 0.533 169 E N 1.852 122.063 120.200 0.019 0.000 2.118 169 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 169 E C 0.804 177.402 176.600 -0.003 0.000 0.992 169 E CA 0.965 57.368 56.400 0.005 0.000 0.804 169 E CB 0.164 29.869 29.700 0.007 0.000 0.741 169 E HN 0.620 nan 8.360 nan 0.000 0.458 170 R N 0.542 121.046 120.500 0.008 0.000 2.837 170 R HA 0.204 4.544 4.340 -0.000 0.000 0.271 170 R C -0.832 175.475 176.300 0.013 0.000 0.993 170 R CA -0.913 55.192 56.100 0.008 0.000 0.931 170 R CB 1.090 31.398 30.300 0.013 0.000 1.206 170 R HN -0.110 nan 8.270 nan 0.000 0.474 171 D N 2.031 122.440 120.400 0.016 0.000 2.586 171 D HA -0.074 4.566 4.640 -0.000 0.000 0.234 171 D C -0.088 176.136 176.300 -0.126 0.000 1.132 171 D CA 1.025 54.987 54.000 -0.063 0.000 0.860 171 D CB 0.481 41.232 40.800 -0.081 0.000 1.159 171 D HN 0.200 nan 8.370 nan 0.000 0.490 172 R N 2.563 122.929 120.500 -0.224 0.000 2.513 172 R HA 0.348 4.688 4.340 -0.000 0.000 0.301 172 R C -1.121 175.003 176.300 -0.294 0.000 0.968 172 R CA -0.657 55.338 56.100 -0.175 0.000 0.872 172 R CB 0.650 30.880 30.300 -0.117 0.000 1.177 172 R HN 0.131 nan 8.270 nan 0.000 0.444 173 F N 4.388 124.305 119.950 -0.055 0.000 2.385 173 F HA 0.428 4.956 4.527 0.001 0.000 0.336 173 F C -0.299 175.458 175.800 -0.073 0.000 1.100 173 F CA -0.522 57.444 58.000 -0.057 0.000 1.116 173 F CB 1.208 40.188 39.000 -0.032 0.000 1.166 173 F HN 0.247 nan 8.300 nan 0.000 0.511 174 L N 2.190 123.478 121.223 0.107 0.000 2.410 174 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 174 L C 0.019 176.928 176.870 0.066 0.000 0.983 174 L CA -0.554 54.309 54.840 0.038 0.000 0.822 174 L CB 1.945 43.970 42.059 -0.057 0.000 1.285 174 L HN 0.659 nan 8.230 nan 0.000 0.409 175 S N 1.379 117.112 115.700 0.054 0.000 2.617 175 S HA 0.491 4.961 4.470 -0.000 0.000 0.259 175 S C 1.393 176.020 174.600 0.045 0.000 1.301 175 S CA 0.023 58.251 58.200 0.047 0.000 0.984 175 S CB 0.988 64.209 63.200 0.035 0.000 0.954 175 S HN 0.743 nan 8.310 nan 0.000 0.572 176 A N 1.087 123.934 122.820 0.044 0.000 1.883 176 A HA 0.054 4.373 4.320 -0.000 0.000 0.217 176 A C -0.313 177.299 177.584 0.047 0.000 1.186 176 A CA 1.607 53.672 52.037 0.048 0.000 0.624 176 A CB -2.234 16.796 19.000 0.050 0.000 0.822 176 A HN 0.738 nan 8.150 nan 0.000 0.444 177 P HA -0.107 nan 4.420 nan 0.000 0.217 177 P C 1.067 178.397 177.300 0.050 0.000 1.150 177 P CA 1.368 64.493 63.100 0.043 0.000 0.832 177 P CB -0.065 31.656 31.700 0.036 0.000 0.787 178 E N -0.360 119.871 120.200 0.051 0.000 2.106 178 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 178 E C 2.095 178.746 176.600 0.085 0.000 0.984 178 E CA 1.050 57.488 56.400 0.064 0.000 0.806 178 E CB -0.522 29.205 29.700 0.045 0.000 0.750 178 E HN 0.141 nan 8.360 nan 0.000 0.458 179 A N 0.907 123.765 122.820 0.063 0.000 1.933 179 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 179 A C 2.473 180.113 177.584 0.095 0.000 1.175 179 A CA 1.104 53.186 52.037 0.075 0.000 0.628 179 A CB -0.589 18.440 19.000 0.048 0.000 0.814 179 A HN 0.112 nan 8.150 nan 0.000 0.444 180 V N 0.112 120.066 119.914 0.066 0.000 2.295 180 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 180 V C 2.364 178.493 176.094 0.058 0.000 1.049 180 V CA 2.282 64.609 62.300 0.046 0.000 1.024 180 V CB -0.865 30.977 31.823 0.032 0.000 0.648 180 V HN 0.646 nan 8.190 nan 0.000 0.447 181 E N -1.165 119.080 120.200 0.075 0.000 2.204 181 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 181 E C 2.002 178.662 176.600 0.099 0.000 0.990 181 E CA 1.390 57.834 56.400 0.073 0.000 0.821 181 E CB -0.154 29.591 29.700 0.076 0.000 0.750 181 E HN 0.741 nan 8.360 nan 0.000 0.477 182 Y N -0.039 120.265 120.300 0.007 0.000 2.519 182 Y HA 0.046 4.596 4.550 -0.000 0.000 0.287 182 Y C 1.512 177.415 175.900 0.005 0.000 1.128 182 Y CA 1.190 59.295 58.100 0.009 0.000 1.282 182 Y CB 0.636 39.105 38.460 0.014 0.000 1.027 182 Y HN 0.095 nan 8.280 nan 0.000 0.551 183 G N -0.375 108.473 108.800 0.080 0.000 2.157 183 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.239 183 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.239 183 G C 0.977 175.919 174.900 0.071 0.000 0.982 183 G CA 0.389 45.502 45.100 0.021 0.000 0.650 183 G HN 0.411 nan 8.290 nan 0.000 0.527 184 L N -0.244 121.068 121.223 0.148 0.000 2.056 184 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 184 L C 1.830 178.720 176.870 0.032 0.000 1.078 184 L CA 1.975 56.883 54.840 0.113 0.000 0.749 184 L CB -0.316 41.815 42.059 0.121 0.000 0.901 184 L HN 0.538 nan 8.230 nan 0.000 0.433 185 V N -5.822 114.102 119.914 0.017 0.000 3.155 185 V HA 0.365 4.485 4.120 -0.000 0.000 0.313 185 V C 0.017 176.068 176.094 -0.072 0.000 1.162 185 V CA -0.847 61.428 62.300 -0.041 0.000 1.048 185 V CB 1.721 33.527 31.823 -0.027 0.000 1.092 185 V HN -0.037 nan 8.190 nan 0.000 0.447 186 D N 0.746 121.044 120.400 -0.169 0.000 2.262 186 D HA 0.176 4.816 4.640 -0.000 0.000 0.212 186 D C 0.849 177.069 176.300 -0.133 0.000 0.964 186 D CA 1.615 55.511 54.000 -0.173 0.000 0.875 186 D CB 0.898 41.538 40.800 -0.265 0.000 0.996 186 D HN 0.870 nan 8.370 nan 0.000 0.497 187 S N -0.629 114.981 115.700 -0.149 0.000 2.611 187 S HA 0.490 4.960 4.470 -0.000 0.000 0.268 187 S C -1.032 173.624 174.600 0.093 0.000 1.156 187 S CA -0.925 57.268 58.200 -0.011 0.000 0.817 187 S CB 1.346 64.566 63.200 0.032 0.000 1.122 187 S HN -0.022 nan 8.310 nan 0.000 0.466 188 I N 1.475 122.116 120.570 0.118 0.000 2.353 188 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 188 I C -0.332 175.890 176.117 0.175 0.000 0.992 188 I CA -0.820 60.562 61.300 0.138 0.000 1.268 188 I CB 1.135 39.186 38.000 0.085 0.000 1.387 188 I HN 0.535 nan 8.210 nan 0.000 0.478 189 L N 6.630 127.958 121.223 0.175 0.000 2.433 189 L HA 0.130 4.469 4.340 -0.000 0.000 0.275 189 L C 0.501 177.420 176.870 0.082 0.000 1.128 189 L CA 0.053 54.949 54.840 0.093 0.000 0.875 189 L CB 0.328 42.372 42.059 -0.024 0.000 1.171 189 L HN 0.682 nan 8.230 nan 0.000 0.463 190 T N -0.517 114.083 114.554 0.077 0.000 2.895 190 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 190 T C 0.340 175.125 174.700 0.141 0.000 1.014 190 T CA -0.850 61.307 62.100 0.094 0.000 1.037 190 T CB 0.803 69.672 68.868 0.002 0.000 1.006 190 T HN 0.530 nan 8.240 nan 0.000 0.468 191 H N 0.000 119.058 119.070 -0.019 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 191 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 191 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496