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 2oo5_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.769 174.600 0.281 0.000 1.055 30 S CA 0.000 58.357 58.200 0.262 0.000 1.107 30 S CB 0.000 63.306 63.200 0.176 0.000 0.593 31 V N 4.832 124.833 119.914 0.146 0.000 2.427 31 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 31 V C 0.411 176.523 176.094 0.030 0.000 1.034 31 V CA -0.667 61.625 62.300 -0.014 0.000 0.893 31 V CB 1.687 33.456 31.823 -0.090 0.000 0.982 31 V HN 0.733 nan 8.190 nan 0.000 0.452 32 K N 4.853 125.252 120.400 -0.002 0.000 2.150 32 K HA 0.544 4.864 4.320 -0.000 0.000 0.261 32 K C 0.163 176.753 176.600 -0.017 0.000 1.127 32 K CA -0.158 56.136 56.287 0.012 0.000 0.989 32 K CB 0.136 32.646 32.500 0.018 0.000 1.475 32 K HN 0.814 nan 8.250 nan 0.000 0.391 33 A N 2.473 125.308 122.820 0.025 0.000 2.351 33 A HA 0.652 4.972 4.320 -0.000 0.000 0.257 33 A C 0.304 177.891 177.584 0.005 0.000 1.087 33 A CA 0.046 52.093 52.037 0.017 0.000 0.798 33 A CB 0.801 19.918 19.000 0.194 0.000 1.033 33 A HN 0.771 nan 8.150 nan 0.000 0.488 34 G N -0.584 108.199 108.800 -0.029 0.000 2.690 34 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 34 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 34 G C -0.326 174.574 174.900 0.001 0.000 1.403 34 G CA 0.262 45.360 45.100 -0.004 0.000 0.864 34 G HN 1.448 nan 8.290 nan 0.000 0.480 35 S N -0.694 115.015 115.700 0.016 0.000 2.745 35 S HA 0.702 5.172 4.470 -0.000 0.000 0.292 35 S C 1.690 176.286 174.600 -0.007 0.000 1.127 35 S CA 0.412 58.619 58.200 0.011 0.000 1.007 35 S CB 1.478 64.688 63.200 0.018 0.000 1.165 35 S HN 1.621 nan 8.310 nan 0.000 0.544 36 A N 0.420 123.230 122.820 -0.016 0.000 1.898 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 36 A C 1.955 179.481 177.584 -0.095 0.000 1.181 36 A CA 1.633 53.649 52.037 -0.034 0.000 0.620 36 A CB -1.326 17.656 19.000 -0.029 0.000 0.819 36 A HN 0.873 nan 8.150 nan 0.000 0.442 37 E N 0.405 120.530 120.200 -0.126 0.000 2.153 37 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 37 E C 1.425 177.834 176.600 -0.318 0.000 0.988 37 E CA 1.385 57.618 56.400 -0.279 0.000 0.811 37 E CB -0.210 29.373 29.700 -0.196 0.000 0.746 37 E HN 0.612 nan 8.360 nan 0.000 0.466 38 D N -0.105 120.255 120.400 -0.066 0.000 2.097 38 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 38 D C 1.758 178.083 176.300 0.041 0.000 0.984 38 D CA 1.526 55.566 54.000 0.066 0.000 0.826 38 D CB -0.357 40.489 40.800 0.075 0.000 0.973 38 D HN 0.222 nan 8.370 nan 0.000 0.460 39 A N 0.515 123.336 122.820 0.000 0.000 2.067 39 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 39 A C 2.179 179.752 177.584 -0.019 0.000 1.158 39 A CA 1.701 53.755 52.037 0.028 0.000 0.661 39 A CB -0.548 18.493 19.000 0.069 0.000 0.801 39 A HN 0.220 nan 8.150 nan 0.000 0.452 40 A N -0.586 122.155 122.820 -0.132 0.000 1.873 40 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 40 A C 1.848 179.358 177.584 -0.122 0.000 1.186 40 A CA 1.431 53.350 52.037 -0.197 0.000 0.616 40 A CB -0.707 18.080 19.000 -0.355 0.000 0.823 40 A HN 0.419 nan 8.150 nan 0.000 0.442 41 F N 0.436 120.386 119.950 0.001 0.000 2.102 41 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 41 F C 2.257 178.057 175.800 -0.001 0.000 1.105 41 F CA 0.481 58.481 58.000 -0.001 0.000 1.239 41 F CB -0.671 38.331 39.000 0.003 0.000 0.991 41 F HN 0.094 nan 8.300 nan 0.000 0.474 42 I N -0.280 120.403 120.570 0.189 0.000 2.151 42 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 42 I C 2.228 178.386 176.117 0.069 0.000 1.080 42 I CA 1.973 63.341 61.300 0.112 0.000 1.339 42 I CB -0.997 37.058 38.000 0.092 0.000 1.039 42 I HN 0.237 nan 8.210 nan 0.000 0.409 43 M N -0.654 118.970 119.600 0.040 0.000 2.501 43 M HA -0.042 4.438 4.480 -0.000 0.000 0.261 43 M C 2.065 178.359 176.300 -0.010 0.000 1.129 43 M CA 0.681 55.979 55.300 -0.004 0.000 1.126 43 M CB -0.071 32.494 32.600 -0.059 0.000 1.359 43 M HN 0.005 nan 8.290 nan 0.000 0.471 44 K N 0.780 121.188 120.400 0.013 0.000 2.063 44 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 44 K C 0.482 177.102 176.600 0.033 0.000 1.048 44 K CA 0.914 57.215 56.287 0.024 0.000 0.928 44 K CB -0.092 32.445 32.500 0.061 0.000 0.713 44 K HN 0.309 nan 8.250 nan 0.000 0.442 45 N N 0.577 119.308 118.700 0.051 0.000 2.758 45 N HA 0.163 4.903 4.740 -0.000 0.000 0.293 45 N C -1.082 174.442 175.510 0.023 0.000 1.273 45 N CA 0.075 53.147 53.050 0.037 0.000 1.022 45 N CB 1.135 39.649 38.487 0.045 0.000 1.334 45 N HN 0.083 nan 8.380 nan 0.000 0.519 46 A N -0.761 122.065 122.820 0.011 0.000 2.454 46 A HA 0.617 4.937 4.320 -0.000 0.000 0.302 46 A C 0.611 178.190 177.584 -0.008 0.000 1.079 46 A CA -0.503 51.536 52.037 0.003 0.000 0.731 46 A CB 1.277 20.279 19.000 0.002 0.000 1.299 46 A HN 0.119 nan 8.150 nan 0.000 0.413 47 S N -0.065 115.629 115.700 -0.010 0.000 2.427 47 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 47 S C 0.725 175.308 174.600 -0.027 0.000 1.047 47 S CA 0.854 59.044 58.200 -0.017 0.000 0.953 47 S CB 0.013 63.205 63.200 -0.014 0.000 0.824 47 S HN 0.648 nan 8.310 nan 0.000 0.502 48 K N 1.337 121.719 120.400 -0.029 0.000 2.443 48 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 48 K C -1.977 174.597 176.600 -0.044 0.000 0.933 48 K CA -0.362 55.897 56.287 -0.045 0.000 0.792 48 K CB 1.854 34.323 32.500 -0.053 0.000 1.185 48 K HN -0.089 nan 8.250 nan 0.000 0.425 49 V N 5.743 125.617 119.914 -0.066 0.000 2.525 49 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 49 V C -0.555 175.484 176.094 -0.091 0.000 1.034 49 V CA -0.764 61.500 62.300 -0.061 0.000 0.863 49 V CB 1.652 33.422 31.823 -0.088 0.000 0.999 49 V HN 0.710 nan 8.190 nan 0.000 0.423 50 I N 5.700 126.240 120.570 -0.049 0.000 2.328 50 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 50 I C -0.231 175.902 176.117 0.027 0.000 1.012 50 I CA -0.301 60.953 61.300 -0.077 0.000 1.195 50 I CB 1.337 39.219 38.000 -0.196 0.000 1.350 50 I HN 0.462 nan 8.210 nan 0.000 0.464 51 I N 6.985 127.518 120.570 -0.062 0.000 2.471 51 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 51 I C -0.141 176.055 176.117 0.132 0.000 1.079 51 I CA -0.256 61.067 61.300 0.038 0.000 1.398 51 I CB 0.981 38.866 38.000 -0.192 0.000 1.403 51 I HN 0.229 nan 8.210 nan 0.000 0.530 52 V N 8.972 128.975 119.914 0.147 0.000 2.266 52 V HA 0.291 4.411 4.120 -0.000 0.000 0.271 52 V C -2.139 174.014 176.094 0.098 0.000 1.032 52 V CA -1.485 60.899 62.300 0.140 0.000 0.806 52 V CB 0.842 32.722 31.823 0.094 0.000 1.052 52 V HN 0.586 nan 8.190 nan 0.000 0.449 53 P HA 0.601 nan 4.420 nan 0.000 0.286 53 P C -0.046 177.305 177.300 0.085 0.000 1.261 53 P CA 0.110 63.277 63.100 0.111 0.000 0.821 53 P CB 2.649 34.441 31.700 0.152 0.000 1.013 54 G N 0.562 109.392 108.800 0.051 0.000 2.870 54 G HA2 0.171 4.131 3.960 -0.000 0.000 0.299 54 G HA3 0.171 4.131 3.960 -0.000 0.000 0.299 54 G C -0.355 174.571 174.900 0.044 0.000 1.324 54 G CA -0.439 44.701 45.100 0.066 0.000 0.808 54 G HN 0.325 nan 8.290 nan 0.000 0.535 55 Y N 0.974 121.243 120.300 -0.052 0.000 2.193 55 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 55 Y C 2.553 178.412 175.900 -0.068 0.000 1.166 55 Y CA 2.702 60.748 58.100 -0.090 0.000 1.181 55 Y CB -0.503 37.955 38.460 -0.003 0.000 0.976 55 Y HN 0.453 nan 8.280 nan 0.000 0.520 56 G N 0.109 108.822 108.800 -0.146 0.000 2.450 56 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 56 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 56 G C 1.791 176.579 174.900 -0.187 0.000 1.130 56 G CA 0.914 45.890 45.100 -0.207 0.000 0.760 56 G HN 0.506 nan 8.290 nan 0.000 0.557 57 M N 0.840 120.363 119.600 -0.128 0.000 2.117 57 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 57 M C 2.765 178.986 176.300 -0.131 0.000 1.065 57 M CA 1.724 56.969 55.300 -0.091 0.000 1.114 57 M CB -0.201 32.375 32.600 -0.041 0.000 1.361 57 M HN 0.289 nan 8.290 nan 0.000 0.408 58 A N -0.199 122.490 122.820 -0.218 0.000 1.902 58 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 58 A C 2.045 179.521 177.584 -0.181 0.000 1.181 58 A CA 1.839 53.745 52.037 -0.217 0.000 0.623 58 A CB -1.071 17.675 19.000 -0.422 0.000 0.818 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 V N -0.157 119.556 119.914 -0.335 0.000 2.295 59 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 59 V C 3.030 179.049 176.094 -0.125 0.000 1.049 59 V CA 2.023 64.165 62.300 -0.264 0.000 1.024 59 V CB -1.223 30.360 31.823 -0.401 0.000 0.648 59 V HN 0.603 nan 8.190 nan 0.000 0.447 60 A N -1.494 121.257 122.820 -0.115 0.000 2.015 60 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 60 A C 1.421 178.993 177.584 -0.020 0.000 1.163 60 A CA 1.160 53.165 52.037 -0.052 0.000 0.646 60 A CB -0.376 18.599 19.000 -0.042 0.000 0.806 60 A HN 0.648 nan 8.150 nan 0.000 0.448 61 Q N -2.965 116.820 119.800 -0.025 0.000 2.459 61 Q HA -0.192 4.148 4.340 -0.000 0.000 0.314 61 Q C 0.328 176.350 176.000 0.037 0.000 1.432 61 Q CA 0.777 56.587 55.803 0.013 0.000 0.823 61 Q CB -1.782 26.980 28.738 0.041 0.000 1.124 61 Q HN 0.845 nan 8.270 nan 0.000 0.392 62 A N 0.609 123.437 122.820 0.012 0.000 2.577 62 A HA 0.242 4.562 4.320 -0.000 0.000 0.280 62 A C 1.116 178.713 177.584 0.022 0.000 1.331 62 A CA 0.229 52.287 52.037 0.035 0.000 0.935 62 A CB 0.267 19.288 19.000 0.035 0.000 1.082 62 A HN 0.542 nan 8.150 nan 0.000 0.525 63 Q N -0.716 119.053 119.800 -0.052 0.000 2.083 63 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 63 Q C 1.316 177.202 176.000 -0.189 0.000 0.969 63 Q CA 2.101 57.802 55.803 -0.171 0.000 0.838 63 Q CB -0.512 28.013 28.738 -0.355 0.000 0.900 63 Q HN 0.833 nan 8.270 nan 0.000 0.436 64 H N 0.205 119.283 119.070 0.013 0.000 2.395 64 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 64 H C 1.929 177.266 175.328 0.015 0.000 1.070 64 H CA 1.113 57.165 56.048 0.007 0.000 1.356 64 H CB -0.103 29.659 29.762 -0.000 0.000 1.401 64 H HN 0.343 nan 8.280 nan 0.000 0.524 65 A N 0.803 123.697 122.820 0.125 0.000 1.930 65 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 65 A C 2.180 179.798 177.584 0.056 0.000 1.175 65 A CA 1.208 53.290 52.037 0.076 0.000 0.627 65 A CB -0.570 18.471 19.000 0.069 0.000 0.815 65 A HN 0.330 nan 8.150 nan 0.000 0.443 66 L N -0.371 120.895 121.223 0.071 0.000 2.056 66 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 66 L C 2.427 179.352 176.870 0.091 0.000 1.078 66 L CA 2.004 56.899 54.840 0.092 0.000 0.749 66 L CB -0.511 41.643 42.059 0.159 0.000 0.901 66 L HN 0.378 nan 8.230 nan 0.000 0.433 67 R N -0.090 120.464 120.500 0.090 0.000 2.115 67 R HA -0.172 4.168 4.340 -0.000 0.000 0.226 67 R C 2.135 178.469 176.300 0.056 0.000 1.100 67 R CA 1.622 57.781 56.100 0.097 0.000 0.980 67 R CB -0.264 30.055 30.300 0.032 0.000 0.875 67 R HN 0.630 nan 8.270 nan 0.000 0.445 68 E N 0.124 120.349 120.200 0.041 0.000 2.072 68 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 68 E C 2.049 178.642 176.600 -0.012 0.000 0.985 68 E CA 1.050 57.462 56.400 0.020 0.000 0.801 68 E CB -0.085 29.631 29.700 0.026 0.000 0.750 68 E HN 0.262 nan 8.360 nan 0.000 0.452 69 M N 0.261 119.841 119.600 -0.033 0.000 2.117 69 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 69 M C 2.224 178.457 176.300 -0.112 0.000 1.065 69 M CA 1.697 56.939 55.300 -0.097 0.000 1.114 69 M CB -0.127 32.372 32.600 -0.169 0.000 1.361 69 M HN 0.215 nan 8.290 nan 0.000 0.408 70 A N 0.411 123.186 122.820 -0.075 0.000 1.933 70 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 70 A C 1.614 179.178 177.584 -0.034 0.000 1.175 70 A CA 2.069 54.066 52.037 -0.065 0.000 0.628 70 A CB -0.824 18.193 19.000 0.028 0.000 0.814 70 A HN 0.567 nan 8.150 nan 0.000 0.444 71 D N -0.635 119.758 120.400 -0.012 0.000 2.117 71 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 71 D C 1.967 178.253 176.300 -0.023 0.000 0.982 71 D CA 1.328 55.324 54.000 -0.008 0.000 0.828 71 D CB -0.482 40.319 40.800 0.001 0.000 0.967 71 D HN 0.204 nan 8.370 nan 0.000 0.464 72 V N 1.079 120.971 119.914 -0.036 0.000 2.548 72 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 72 V C 2.262 178.327 176.094 -0.048 0.000 1.055 72 V CA 0.780 63.057 62.300 -0.040 0.000 1.065 72 V CB -0.115 31.681 31.823 -0.045 0.000 0.681 72 V HN 0.138 nan 8.190 nan 0.000 0.462 73 L N -0.104 121.079 121.223 -0.067 0.000 1.994 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 73 L C 2.459 179.301 176.870 -0.048 0.000 1.071 73 L CA 2.094 56.891 54.840 -0.071 0.000 0.745 73 L CB -1.392 40.602 42.059 -0.107 0.000 0.892 73 L HN 0.345 nan 8.230 nan 0.000 0.431 74 K N -0.170 120.206 120.400 -0.040 0.000 2.103 74 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 74 K C 2.048 178.638 176.600 -0.016 0.000 1.048 74 K CA 1.247 57.520 56.287 -0.023 0.000 0.930 74 K CB -0.081 32.413 32.500 -0.010 0.000 0.716 74 K HN 0.194 nan 8.250 nan 0.000 0.444 75 K N 1.812 122.201 120.400 -0.017 0.000 2.063 75 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 75 K C 1.059 177.652 176.600 -0.012 0.000 1.048 75 K CA 1.881 58.160 56.287 -0.013 0.000 0.928 75 K CB 0.069 32.561 32.500 -0.014 0.000 0.713 75 K HN 0.266 nan 8.250 nan 0.000 0.442 76 E N -0.923 119.268 120.200 -0.016 0.000 2.336 76 E HA 0.174 4.524 4.350 -0.000 0.000 0.214 76 E C 0.383 176.975 176.600 -0.013 0.000 1.144 76 E CA 0.174 56.566 56.400 -0.012 0.000 1.294 76 E CB 0.322 30.016 29.700 -0.011 0.000 1.263 76 E HN 0.411 nan 8.360 nan 0.000 0.439 77 G N 0.276 109.069 108.800 -0.013 0.000 2.162 77 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 77 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 77 G C 0.290 175.180 174.900 -0.017 0.000 0.976 77 G CA 0.226 45.319 45.100 -0.012 0.000 0.655 77 G HN 0.308 nan 8.290 nan 0.000 0.533 78 V N 0.806 120.706 119.914 -0.024 0.000 2.530 78 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 78 V C 0.765 176.837 176.094 -0.036 0.000 1.048 78 V CA -0.438 61.842 62.300 -0.033 0.000 0.997 78 V CB 1.475 33.271 31.823 -0.045 0.000 0.987 78 V HN 0.408 nan 8.190 nan 0.000 0.477 79 E N 3.163 123.341 120.200 -0.037 0.000 2.257 79 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 79 E C -0.879 175.686 176.600 -0.059 0.000 1.049 79 E CA -0.184 56.193 56.400 -0.038 0.000 0.876 79 E CB 1.277 30.952 29.700 -0.041 0.000 1.035 79 E HN 0.477 nan 8.360 nan 0.000 0.419 80 V N 2.750 122.632 119.914 -0.052 0.000 2.628 80 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 80 V C -0.161 175.901 176.094 -0.055 0.000 1.045 80 V CA -0.598 61.642 62.300 -0.099 0.000 0.905 80 V CB 1.782 33.531 31.823 -0.123 0.000 0.997 80 V HN 0.805 nan 8.190 nan 0.000 0.436 81 S N 2.870 118.496 115.700 -0.123 0.000 2.547 81 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 81 S C -1.707 172.842 174.600 -0.086 0.000 1.150 81 S CA -0.838 57.389 58.200 0.044 0.000 0.850 81 S CB 1.364 64.616 63.200 0.086 0.000 1.118 81 S HN 0.404 nan 8.310 nan 0.000 0.461 82 Y N 0.452 120.869 120.300 0.196 0.000 2.387 82 Y HA 0.730 5.280 4.550 0.000 0.000 0.336 82 Y C 0.419 176.434 175.900 0.191 0.000 1.067 82 Y CA -0.584 57.608 58.100 0.154 0.000 1.114 82 Y CB 2.083 40.611 38.460 0.113 0.000 1.208 82 Y HN 1.059 nan 8.280 nan 0.000 0.458 83 A N 4.588 127.580 122.820 0.287 0.000 2.360 83 A HA 0.627 4.947 4.320 -0.000 0.000 0.309 83 A C -1.228 176.505 177.584 0.247 0.000 1.311 83 A CA -0.584 51.599 52.037 0.242 0.000 0.805 83 A CB -0.146 18.981 19.000 0.213 0.000 1.144 83 A HN 0.544 nan 8.150 nan 0.000 0.486 84 I N 3.785 124.485 120.570 0.216 0.000 2.297 84 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 84 I C 0.552 176.773 176.117 0.173 0.000 1.033 84 I CA -0.231 61.181 61.300 0.186 0.000 1.253 84 I CB 0.277 38.361 38.000 0.140 0.000 1.396 84 I HN 0.641 nan 8.210 nan 0.000 0.476 85 H N 9.212 128.349 119.070 0.112 0.000 2.732 85 H HA 0.159 4.715 4.556 -0.000 0.000 0.351 85 H C -1.474 173.896 175.328 0.070 0.000 1.090 85 H CA -1.102 55.000 56.048 0.091 0.000 1.431 85 H CB 1.785 31.597 29.762 0.084 0.000 1.447 85 H HN 0.312 nan 8.280 nan 0.000 0.582 86 P HA -0.192 nan 4.420 nan 0.000 0.217 86 P C 1.224 178.611 177.300 0.145 0.000 1.151 86 P CA 1.688 64.802 63.100 0.025 0.000 0.849 86 P CB 0.052 31.709 31.700 -0.072 0.000 0.787 87 V N -4.288 115.814 119.914 0.314 0.000 3.514 87 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 87 V C 0.830 176.996 176.094 0.120 0.000 1.346 87 V CA -0.490 61.912 62.300 0.169 0.000 1.156 87 V CB -1.262 30.629 31.823 0.113 0.000 1.029 87 V HN 0.017 nan 8.190 nan 0.000 0.428 88 A N 0.917 123.843 122.820 0.176 0.000 2.520 88 A HA 0.595 4.915 4.320 -0.000 0.000 0.245 88 A C 1.244 178.901 177.584 0.121 0.000 1.072 88 A CA 1.037 53.148 52.037 0.125 0.000 0.761 88 A CB -0.837 18.258 19.000 0.157 0.000 1.004 88 A HN 2.197 nan 8.150 nan 0.000 0.499 89 G N 1.815 110.682 108.800 0.113 0.000 2.527 89 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.227 89 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.227 89 G C 0.188 175.122 174.900 0.056 0.000 1.291 89 G CA 0.032 45.246 45.100 0.190 0.000 0.904 89 G HN 0.887 nan 8.290 nan 0.000 0.577 90 R N 0.123 120.736 120.500 0.190 0.000 2.596 90 R HA 0.356 4.696 4.340 -0.000 0.000 0.369 90 R C 0.574 176.812 176.300 -0.104 0.000 1.042 90 R CA 1.066 57.086 56.100 -0.132 0.000 1.120 90 R CB -0.244 29.885 30.300 -0.286 0.000 1.353 90 R HN 0.845 nan 8.270 nan 0.000 0.564 91 M N -2.124 117.453 119.600 -0.039 0.000 2.605 91 M HA 0.465 4.945 4.480 -0.000 0.000 0.281 91 M C -2.992 173.304 176.300 -0.007 0.000 1.166 91 M CA -2.125 53.130 55.300 -0.075 0.000 0.875 91 M CB 1.929 34.432 32.600 -0.162 0.000 1.732 91 M HN -0.319 nan 8.290 nan 0.000 0.504 92 P HA 0.263 nan 4.420 nan 0.000 0.263 92 P C 0.813 178.131 177.300 0.030 0.000 1.195 92 P CA 1.308 64.418 63.100 0.015 0.000 0.762 92 P CB 0.432 32.132 31.700 -0.000 0.000 0.799 93 G N 1.800 110.637 108.800 0.062 0.000 2.198 93 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 93 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 93 G C 0.857 175.830 174.900 0.123 0.000 1.042 93 G CA 0.527 45.673 45.100 0.076 0.000 0.791 93 G HN 0.736 nan 8.290 nan 0.000 0.502 94 H N -0.927 118.168 119.070 0.041 0.000 2.326 94 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 94 H C 2.715 178.075 175.328 0.052 0.000 1.081 94 H CA 1.503 57.583 56.048 0.053 0.000 1.334 94 H CB 0.105 29.914 29.762 0.078 0.000 1.385 94 H HN 0.423 nan 8.280 nan 0.000 0.504 95 M N 0.378 120.082 119.600 0.174 0.000 2.229 95 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 95 M C 1.659 177.990 176.300 0.052 0.000 1.063 95 M CA 1.193 56.537 55.300 0.073 0.000 1.114 95 M CB -1.164 31.480 32.600 0.074 0.000 1.387 95 M HN 0.337 nan 8.290 nan 0.000 0.420 96 N N 0.178 118.922 118.700 0.073 0.000 2.106 96 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 96 N C 1.829 177.366 175.510 0.044 0.000 1.029 96 N CA 1.166 54.252 53.050 0.060 0.000 0.848 96 N CB -0.170 38.369 38.487 0.087 0.000 1.007 96 N HN 0.153 nan 8.380 nan 0.000 0.423 97 V N 1.102 121.052 119.914 0.061 0.000 2.358 97 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 97 V C 1.697 177.798 176.094 0.013 0.000 1.047 97 V CA 1.478 63.804 62.300 0.043 0.000 1.035 97 V CB -0.309 31.547 31.823 0.056 0.000 0.658 97 V HN 0.281 nan 8.190 nan 0.000 0.452 98 L N -0.847 120.392 121.223 0.026 0.000 2.109 98 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 98 L C 2.398 179.200 176.870 -0.114 0.000 1.086 98 L CA 1.300 56.126 54.840 -0.023 0.000 0.760 98 L CB -0.416 41.645 42.059 0.003 0.000 0.910 98 L HN 0.306 nan 8.230 nan 0.000 0.437 99 L N -0.443 120.707 121.223 -0.122 0.000 2.156 99 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 99 L C 2.843 179.574 176.870 -0.230 0.000 1.095 99 L CA 0.903 55.615 54.840 -0.214 0.000 0.770 99 L CB -0.609 41.289 42.059 -0.269 0.000 0.914 99 L HN 0.209 nan 8.230 nan 0.000 0.439 100 A N -0.319 122.392 122.820 -0.182 0.000 1.933 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 100 A C 2.264 179.762 177.584 -0.144 0.000 1.175 100 A CA 1.671 53.584 52.037 -0.207 0.000 0.628 100 A CB -0.466 18.442 19.000 -0.154 0.000 0.814 100 A HN 0.451 nan 8.150 nan 0.000 0.444 101 E N -0.121 120.020 120.200 -0.099 0.000 2.118 101 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 101 E C 1.799 178.371 176.600 -0.046 0.000 0.992 101 E CA 1.032 57.406 56.400 -0.043 0.000 0.804 101 E CB -0.185 29.503 29.700 -0.019 0.000 0.741 101 E HN 0.553 nan 8.360 nan 0.000 0.458 102 A N 0.633 123.331 122.820 -0.203 0.000 2.238 102 A HA -0.006 4.314 4.320 -0.000 0.000 0.208 102 A C 0.318 177.849 177.584 -0.088 0.000 1.177 102 A CA 0.236 52.150 52.037 -0.206 0.000 0.804 102 A CB -0.055 18.727 19.000 -0.363 0.000 0.823 102 A HN 0.396 nan 8.150 nan 0.000 0.482 103 N N -0.628 118.002 118.700 -0.117 0.000 2.756 103 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 103 N C 0.112 175.537 175.510 -0.143 0.000 1.062 103 N CA 0.978 53.953 53.050 -0.125 0.000 0.696 103 N CB -2.143 36.307 38.487 -0.062 0.000 0.946 103 N HN 0.845 nan 8.380 nan 0.000 0.548 104 V N -1.564 118.222 119.914 -0.214 0.000 2.614 104 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 104 V C -1.662 174.294 176.094 -0.230 0.000 1.049 104 V CA -1.349 60.817 62.300 -0.224 0.000 1.038 104 V CB 0.624 32.170 31.823 -0.462 0.000 0.980 104 V HN -0.056 nan 8.190 nan 0.000 0.481 105 P HA 0.184 nan 4.420 nan 0.000 0.268 105 P C -0.108 177.134 177.300 -0.096 0.000 1.205 105 P CA 0.077 63.111 63.100 -0.110 0.000 0.771 105 P CB 0.207 31.891 31.700 -0.025 0.000 0.858 106 Y N 1.797 122.032 120.300 -0.109 0.000 2.274 106 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 106 Y C 2.055 177.830 175.900 -0.209 0.000 1.145 106 Y CA 1.763 59.774 58.100 -0.148 0.000 1.203 106 Y CB -0.819 37.569 38.460 -0.120 0.000 0.984 106 Y HN 0.452 nan 8.280 nan 0.000 0.533 107 D N -0.342 120.054 120.400 -0.008 0.000 2.350 107 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 107 D C 0.972 177.164 176.300 -0.180 0.000 0.968 107 D CA 0.897 54.828 54.000 -0.116 0.000 0.894 107 D CB -0.368 40.419 40.800 -0.022 0.000 0.909 107 D HN 0.471 nan 8.370 nan 0.000 0.520 108 E N 0.030 120.188 120.200 -0.070 0.000 2.447 108 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 108 E C 0.113 176.761 176.600 0.081 0.000 1.028 108 E CA -0.066 56.400 56.400 0.111 0.000 0.876 108 E CB 1.100 30.956 29.700 0.261 0.000 0.885 108 E HN 0.106 nan 8.360 nan 0.000 0.500 109 V N 1.673 121.469 119.914 -0.197 0.000 2.465 109 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 109 V C -0.504 175.331 176.094 -0.432 0.000 1.045 109 V CA -0.184 62.055 62.300 -0.102 0.000 0.938 109 V CB 0.389 32.191 31.823 -0.035 0.000 0.986 109 V HN -0.008 nan 8.190 nan 0.000 0.467 110 F N 1.979 121.981 119.950 0.088 0.000 2.588 110 F HA 0.463 4.990 4.527 0.000 0.000 0.310 110 F C 0.419 176.239 175.800 0.033 0.000 1.082 110 F CA -0.894 57.129 58.000 0.039 0.000 0.929 110 F CB 1.657 40.663 39.000 0.011 0.000 1.254 110 F HN 0.636 nan 8.300 nan 0.000 0.455 111 E N 2.525 122.840 120.200 0.190 0.000 2.369 111 E HA 0.191 4.541 4.350 -0.000 0.000 0.255 111 E C 0.913 177.572 176.600 0.098 0.000 1.172 111 E CA -0.573 55.889 56.400 0.103 0.000 0.932 111 E CB 1.271 31.000 29.700 0.049 0.000 1.040 111 E HN 0.834 nan 8.360 nan 0.000 0.454 112 L N 0.974 122.220 121.223 0.037 0.000 2.013 112 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 112 L C 2.258 179.149 176.870 0.035 0.000 1.073 112 L CA 2.032 56.888 54.840 0.026 0.000 0.753 112 L CB -0.208 41.799 42.059 -0.086 0.000 0.890 112 L HN 0.703 nan 8.230 nan 0.000 0.432 113 E N -0.688 119.523 120.200 0.017 0.000 2.150 113 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 113 E C 2.052 178.662 176.600 0.018 0.000 0.985 113 E CA 1.198 57.607 56.400 0.016 0.000 0.814 113 E CB -0.023 29.681 29.700 0.006 0.000 0.752 113 E HN 0.609 nan 8.360 nan 0.000 0.466 114 E N 0.452 120.677 120.200 0.041 0.000 2.047 114 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 114 E C 1.992 178.548 176.600 -0.074 0.000 0.987 114 E CA 0.829 57.252 56.400 0.038 0.000 0.799 114 E CB 0.095 29.907 29.700 0.187 0.000 0.752 114 E HN 0.219 nan 8.360 nan 0.000 0.449 115 I N 0.479 120.994 120.570 -0.091 0.000 3.708 115 I HA -0.062 4.108 4.170 -0.000 0.000 0.302 115 I C 1.586 177.561 176.117 -0.236 0.000 1.255 115 I CA 0.107 61.249 61.300 -0.263 0.000 1.362 115 I CB 0.235 38.066 38.000 -0.281 0.000 1.100 115 I HN -0.011 nan 8.210 nan 0.000 0.434 116 N N 0.882 119.565 118.700 -0.028 0.000 2.137 116 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 116 N C 1.833 177.415 175.510 0.121 0.000 1.017 116 N CA 1.690 54.835 53.050 0.157 0.000 0.859 116 N CB -0.119 38.466 38.487 0.163 0.000 1.002 116 N HN 0.274 nan 8.380 nan 0.000 0.428 117 S N -0.169 115.532 115.700 0.002 0.000 2.399 117 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 117 S C 1.934 176.505 174.600 -0.047 0.000 1.022 117 S CA 0.806 59.001 58.200 -0.009 0.000 0.983 117 S CB -0.098 63.080 63.200 -0.037 0.000 0.803 117 S HN 0.338 nan 8.310 nan 0.000 0.480 118 S N 0.959 116.560 115.700 -0.166 0.000 2.515 118 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 118 S C 1.265 175.752 174.600 -0.189 0.000 0.987 118 S CA 0.433 58.498 58.200 -0.226 0.000 0.936 118 S CB -0.377 62.602 63.200 -0.369 0.000 0.766 118 S HN 0.508 nan 8.310 nan 0.000 0.528 119 F N 2.094 122.015 119.950 -0.049 0.000 2.216 119 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 119 F C 2.632 178.417 175.800 -0.025 0.000 1.085 119 F CA 0.865 58.845 58.000 -0.033 0.000 1.326 119 F CB -0.358 38.630 39.000 -0.020 0.000 1.027 119 F HN 0.209 nan 8.300 nan 0.000 0.497 120 Q N -0.418 119.471 119.800 0.148 0.000 2.096 120 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 120 Q C 2.105 178.131 176.000 0.043 0.000 0.982 120 Q CA 2.170 58.019 55.803 0.078 0.000 0.850 120 Q CB -0.399 28.368 28.738 0.048 0.000 0.901 120 Q HN 0.443 nan 8.270 nan 0.000 0.422 121 T N -2.691 111.871 114.554 0.014 0.000 3.107 121 T HA 0.413 4.763 4.350 -0.000 0.000 0.249 121 T C 0.422 175.116 174.700 -0.010 0.000 1.096 121 T CA 0.048 62.144 62.100 -0.007 0.000 1.012 121 T CB 0.307 69.154 68.868 -0.034 0.000 0.977 121 T HN 0.180 nan 8.240 nan 0.000 0.527 122 A N 1.361 124.188 122.820 0.011 0.000 2.320 122 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 122 A C 0.969 178.577 177.584 0.040 0.000 1.181 122 A CA -0.636 51.409 52.037 0.014 0.000 0.831 122 A CB 0.402 19.425 19.000 0.038 0.000 1.102 122 A HN 0.260 nan 8.150 nan 0.000 0.513 123 D N 1.024 121.438 120.400 0.022 0.000 2.117 123 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 123 D C 0.234 176.560 176.300 0.043 0.000 0.982 123 D CA 1.671 55.688 54.000 0.028 0.000 0.828 123 D CB 0.148 40.957 40.800 0.016 0.000 0.967 123 D HN 0.294 nan 8.370 nan 0.000 0.464 124 V N 0.425 120.367 119.914 0.048 0.000 2.638 124 V HA 0.551 4.670 4.120 -0.000 0.000 0.306 124 V C -0.453 175.700 176.094 0.098 0.000 1.052 124 V CA -1.099 61.241 62.300 0.066 0.000 0.885 124 V CB 1.929 33.791 31.823 0.065 0.000 0.999 124 V HN 0.058 nan 8.190 nan 0.000 0.424 125 A N 4.239 127.117 122.820 0.097 0.000 2.341 125 A HA 0.641 4.961 4.320 -0.000 0.000 0.326 125 A C -0.751 176.854 177.584 0.034 0.000 1.402 125 A CA -0.275 51.829 52.037 0.112 0.000 0.957 125 A CB -0.156 18.873 19.000 0.050 0.000 1.151 125 A HN 0.773 nan 8.150 nan 0.000 0.533 126 F N 4.584 124.494 119.950 -0.067 0.000 2.462 126 F HA 0.372 4.899 4.527 -0.000 0.000 0.354 126 F C -0.065 175.663 175.800 -0.119 0.000 1.192 126 F CA -0.362 57.578 58.000 -0.100 0.000 1.173 126 F CB 0.533 39.483 39.000 -0.083 0.000 1.402 126 F HN 0.259 nan 8.300 nan 0.000 0.595 127 V N 8.520 128.111 119.914 -0.538 0.000 2.356 127 V HA 0.131 4.251 4.120 -0.000 0.000 0.258 127 V C 0.325 176.105 176.094 -0.524 0.000 1.065 127 V CA -0.406 61.590 62.300 -0.506 0.000 0.935 127 V CB 0.651 31.968 31.823 -0.844 0.000 1.061 127 V HN 0.621 nan 8.190 nan 0.000 0.484 128 I N 4.895 125.252 120.570 -0.354 0.000 2.307 128 I HA 0.591 4.761 4.170 -0.000 0.000 0.287 128 I C 1.136 177.197 176.117 -0.093 0.000 1.054 128 I CA 0.294 61.432 61.300 -0.270 0.000 1.218 128 I CB 0.380 38.306 38.000 -0.122 0.000 1.398 128 I HN 0.827 nan 8.210 nan 0.000 0.475 129 G N 4.868 113.628 108.800 -0.067 0.000 2.198 129 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 129 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 129 G C 0.081 175.014 174.900 0.055 0.000 1.025 129 G CA 0.285 45.381 45.100 -0.006 0.000 0.769 129 G HN 1.058 nan 8.290 nan 0.000 0.507 130 A N -1.115 121.756 122.820 0.084 0.000 2.356 130 A HA 0.895 5.215 4.320 -0.000 0.000 0.323 130 A C 0.459 178.197 177.584 0.257 0.000 1.119 130 A CA 0.312 52.427 52.037 0.130 0.000 0.790 130 A CB 1.633 20.677 19.000 0.073 0.000 1.273 130 A HN 0.525 nan 8.150 nan 0.000 0.452 131 N N -0.736 118.098 118.700 0.223 0.000 3.132 131 N HA -0.025 4.715 4.740 -0.000 0.000 0.292 131 N C 0.353 175.935 175.510 0.119 0.000 0.904 131 N CA 0.675 53.879 53.050 0.257 0.000 1.334 131 N CB -0.125 38.512 38.487 0.250 0.000 1.159 131 N HN 0.463 nan 8.380 nan 0.000 1.241 132 D N 1.092 121.534 120.400 0.070 0.000 2.218 132 D HA -0.045 4.595 4.640 -0.000 0.000 0.204 132 D C 1.922 178.171 176.300 -0.086 0.000 0.976 132 D CA 0.649 54.653 54.000 0.006 0.000 0.853 132 D CB -0.092 40.728 40.800 0.033 0.000 0.939 132 D HN 0.129 nan 8.370 nan 0.000 0.481 133 V N 1.042 120.871 119.914 -0.141 0.000 2.380 133 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 133 V C 2.451 178.460 176.094 -0.141 0.000 1.063 133 V CA 2.313 64.417 62.300 -0.326 0.000 1.055 133 V CB -0.747 30.968 31.823 -0.180 0.000 0.657 133 V HN 0.429 nan 8.190 nan 0.000 0.455 134 T N -3.572 110.971 114.554 -0.019 0.000 3.040 134 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 134 T C 0.822 175.519 174.700 -0.005 0.000 1.058 134 T CA -0.172 61.933 62.100 0.009 0.000 0.988 134 T CB -0.319 68.608 68.868 0.098 0.000 0.993 134 T HN 0.304 nan 8.240 nan 0.000 0.519 135 N N 3.828 122.512 118.700 -0.026 0.000 2.438 135 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 135 N C -1.669 173.822 175.510 -0.031 0.000 1.222 135 N CA -1.749 51.267 53.050 -0.056 0.000 0.930 135 N CB 1.608 40.059 38.487 -0.060 0.000 1.083 135 N HN 0.166 nan 8.380 nan 0.000 0.476 136 P HA 0.003 nan 4.420 nan 0.000 0.242 136 P C 0.617 177.927 177.300 0.018 0.000 1.197 136 P CA 0.288 63.382 63.100 -0.009 0.000 0.765 136 P CB 0.135 31.825 31.700 -0.016 0.000 0.936 137 A N 0.833 123.660 122.820 0.012 0.000 2.070 137 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 137 A C 2.368 180.024 177.584 0.120 0.000 1.159 137 A CA 1.567 53.633 52.037 0.049 0.000 0.656 137 A CB -1.211 17.801 19.000 0.021 0.000 0.800 137 A HN 0.253 nan 8.150 nan 0.000 0.453 138 A N 0.807 123.676 122.820 0.082 0.000 1.933 138 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 138 A C 2.085 179.693 177.584 0.040 0.000 1.175 138 A CA 1.949 54.029 52.037 0.072 0.000 0.628 138 A CB -0.323 18.690 19.000 0.023 0.000 0.814 138 A HN 0.744 nan 8.150 nan 0.000 0.444 139 K N -2.638 117.796 120.400 0.058 0.000 2.262 139 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 139 K C 1.476 178.182 176.600 0.176 0.000 1.058 139 K CA 1.170 57.483 56.287 0.042 0.000 0.974 139 K CB -0.346 32.160 32.500 0.009 0.000 0.910 139 K HN 0.163 nan 8.250 nan 0.000 0.484 140 T N 0.726 115.365 114.554 0.142 0.000 3.054 140 T HA -0.019 4.331 4.350 -0.000 0.000 0.259 140 T C 0.111 174.872 174.700 0.101 0.000 1.092 140 T CA 0.593 62.759 62.100 0.110 0.000 1.121 140 T CB 0.005 68.904 68.868 0.051 0.000 0.912 140 T HN 0.234 nan 8.240 nan 0.000 0.489 141 D N 1.477 121.949 120.400 0.121 0.000 2.462 141 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 141 D C -2.089 174.103 176.300 -0.181 0.000 1.117 141 D CA -2.233 51.766 54.000 -0.002 0.000 0.900 141 D CB 1.946 42.751 40.800 0.009 0.000 1.039 141 D HN -0.065 nan 8.370 nan 0.000 0.516 142 P HA -0.179 nan 4.420 nan 0.000 0.216 142 P C 1.384 178.339 177.300 -0.575 0.000 1.154 142 P CA 1.209 63.671 63.100 -1.064 0.000 0.865 142 P CB 0.133 31.477 31.700 -0.592 0.000 0.789 143 S N -2.194 113.339 115.700 -0.278 0.000 2.555 143 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 143 S C 1.141 175.693 174.600 -0.081 0.000 0.978 143 S CA -0.053 58.058 58.200 -0.148 0.000 0.934 143 S CB -0.983 62.156 63.200 -0.101 0.000 0.766 143 S HN 0.054 nan 8.310 nan 0.000 0.533 144 S N 2.980 118.646 115.700 -0.058 0.000 2.576 144 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 144 S C -0.993 173.641 174.600 0.057 0.000 1.339 144 S CA -1.310 56.901 58.200 0.017 0.000 1.039 144 S CB 0.829 64.067 63.200 0.063 0.000 0.902 144 S HN 0.230 nan 8.310 nan 0.000 0.516 145 P HA 0.000 nan 4.420 nan 0.000 0.221 145 P C 1.073 178.429 177.300 0.093 0.000 1.150 145 P CA 0.795 63.932 63.100 0.063 0.000 0.800 145 P CB 0.035 31.759 31.700 0.041 0.000 0.787 146 I N -1.367 119.263 120.570 0.099 0.000 3.810 146 I HA 0.061 4.231 4.170 -0.000 0.000 0.322 146 I C 0.275 176.463 176.117 0.118 0.000 1.288 146 I CA -0.826 60.531 61.300 0.095 0.000 1.143 146 I CB -0.358 37.683 38.000 0.069 0.000 1.012 146 I HN -0.226 nan 8.210 nan 0.000 0.423 147 Y N 1.210 121.521 120.300 0.018 0.000 2.544 147 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 147 Y C 1.229 177.142 175.900 0.022 0.000 1.136 147 Y CA 0.711 58.820 58.100 0.016 0.000 1.417 147 Y CB 0.455 38.921 38.460 0.010 0.000 1.229 147 Y HN 0.298 nan 8.280 nan 0.000 0.532 148 G N 4.528 113.031 108.800 -0.495 0.000 2.238 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 148 G C 0.282 175.090 174.900 -0.155 0.000 0.996 148 G CA -0.047 44.827 45.100 -0.376 0.000 0.632 148 G HN 0.703 nan 8.290 nan 0.000 0.503 149 M N 2.777 122.336 119.600 -0.068 0.000 2.217 149 M HA 0.429 4.909 4.480 -0.000 0.000 0.352 149 M C -2.022 174.294 176.300 0.026 0.000 1.376 149 M CA -1.431 53.874 55.300 0.009 0.000 1.107 149 M CB 0.603 33.239 32.600 0.061 0.000 1.723 149 M HN -0.007 nan 8.290 nan 0.000 0.461 150 P HA 0.162 nan 4.420 nan 0.000 0.268 150 P C -1.122 176.291 177.300 0.188 0.000 1.205 150 P CA 0.065 63.196 63.100 0.053 0.000 0.771 150 P CB 0.213 31.916 31.700 0.004 0.000 0.858 151 I N -1.142 119.525 120.570 0.162 0.000 3.108 151 I HA 0.497 4.667 4.170 -0.000 0.000 0.312 151 I C -0.766 175.458 176.117 0.177 0.000 1.095 151 I CA -1.569 59.873 61.300 0.238 0.000 1.000 151 I CB 1.369 39.424 38.000 0.091 0.000 1.229 151 I HN -0.007 nan 8.210 nan 0.000 0.454 152 L N 2.168 123.511 121.223 0.198 0.000 2.313 152 L HA 0.247 4.587 4.340 -0.000 0.000 0.282 152 L C -0.552 176.187 176.870 -0.218 0.000 1.092 152 L CA -0.192 54.704 54.840 0.093 0.000 0.831 152 L CB 0.158 42.320 42.059 0.172 0.000 1.159 152 L HN 0.541 nan 8.230 nan 0.000 0.442 153 D N 2.827 123.044 120.400 -0.305 0.000 2.688 153 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 153 D C 1.460 177.253 176.300 -0.844 0.000 1.116 153 D CA 0.019 53.800 54.000 -0.365 0.000 1.023 153 D CB 0.526 41.274 40.800 -0.087 0.000 1.100 153 D HN 0.414 nan 8.370 nan 0.000 0.487 154 V N -0.440 118.935 119.914 -0.898 0.000 2.515 154 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 154 V C 2.006 177.902 176.094 -0.329 0.000 1.058 154 V CA 1.405 63.213 62.300 -0.819 0.000 1.064 154 V CB -0.619 30.899 31.823 -0.507 0.000 0.675 154 V HN 0.386 nan 8.190 nan 0.000 0.461 155 E N 1.480 121.561 120.200 -0.198 0.000 2.160 155 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 155 E C 2.019 178.595 176.600 -0.041 0.000 0.991 155 E CA 1.769 58.127 56.400 -0.070 0.000 0.810 155 E CB -0.548 29.130 29.700 -0.037 0.000 0.742 155 E HN 0.657 nan 8.360 nan 0.000 0.466 156 K N 0.846 121.215 120.400 -0.053 0.000 2.442 156 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 156 K C 0.979 177.612 176.600 0.055 0.000 1.042 156 K CA 0.438 56.734 56.287 0.014 0.000 0.958 156 K CB 0.024 32.550 32.500 0.044 0.000 0.766 156 K HN 0.195 nan 8.250 nan 0.000 0.474 157 A N 0.403 123.260 122.820 0.061 0.000 2.327 157 A HA 0.342 4.662 4.320 -0.000 0.000 0.255 157 A C 1.490 179.106 177.584 0.054 0.000 1.099 157 A CA 0.219 52.313 52.037 0.094 0.000 0.801 157 A CB 0.178 19.260 19.000 0.137 0.000 1.062 157 A HN 0.267 nan 8.150 nan 0.000 0.496 158 G N -0.616 108.216 108.800 0.053 0.000 2.433 158 G HA2 0.183 4.143 3.960 -0.000 0.000 0.216 158 G HA3 0.183 4.143 3.960 -0.000 0.000 0.216 158 G C 0.702 175.626 174.900 0.039 0.000 1.186 158 G CA 1.597 46.721 45.100 0.040 0.000 0.779 158 G HN 1.478 nan 8.290 nan 0.000 0.543 159 T N -2.017 112.563 114.554 0.042 0.000 2.879 159 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 159 T C -1.035 173.684 174.700 0.031 0.000 0.993 159 T CA -0.802 61.323 62.100 0.041 0.000 0.975 159 T CB 2.267 71.162 68.868 0.046 0.000 0.981 159 T HN 0.078 nan 8.240 nan 0.000 0.439 160 V N 4.341 124.269 119.914 0.024 0.000 2.364 160 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 160 V C -0.429 175.642 176.094 -0.038 0.000 1.036 160 V CA -0.752 61.528 62.300 -0.034 0.000 0.880 160 V CB 0.625 32.447 31.823 -0.002 0.000 0.991 160 V HN 0.757 nan 8.190 nan 0.000 0.460 161 L N 6.236 127.380 121.223 -0.130 0.000 2.262 161 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 161 L C -0.471 176.192 176.870 -0.346 0.000 1.035 161 L CA 0.207 54.962 54.840 -0.141 0.000 0.820 161 L CB 0.637 42.667 42.059 -0.050 0.000 1.204 161 L HN 0.417 nan 8.230 nan 0.000 0.424 162 F N 4.503 124.330 119.950 -0.205 0.000 2.385 162 F HA 0.444 4.971 4.527 -0.000 0.000 0.360 162 F C 0.447 176.054 175.800 -0.320 0.000 1.122 162 F CA -0.303 57.559 58.000 -0.230 0.000 1.090 162 F CB 0.861 39.770 39.000 -0.151 0.000 1.150 162 F HN 0.247 nan 8.300 nan 0.000 0.472 163 I N 6.257 126.715 120.570 -0.187 0.000 2.315 163 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 163 I C -0.538 175.528 176.117 -0.086 0.000 1.006 163 I CA -0.366 60.827 61.300 -0.178 0.000 1.265 163 I CB 0.688 38.549 38.000 -0.231 0.000 1.387 163 I HN 0.593 nan 8.210 nan 0.000 0.475 164 K N 4.793 125.146 120.400 -0.078 0.000 2.610 164 K HA 0.458 4.778 4.320 -0.000 0.000 0.278 164 K C -0.447 176.196 176.600 0.072 0.000 0.964 164 K CA -0.977 55.303 56.287 -0.012 0.000 0.859 164 K CB 1.463 33.949 32.500 -0.022 0.000 1.434 164 K HN 0.291 nan 8.250 nan 0.000 0.410 165 R N 0.286 120.831 120.500 0.075 0.000 2.148 165 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 165 R C 0.862 177.233 176.300 0.118 0.000 1.088 165 R CA 1.754 57.910 56.100 0.094 0.000 0.985 165 R CB -0.012 30.308 30.300 0.033 0.000 0.880 165 R HN 0.804 nan 8.270 nan 0.000 0.451 166 S N -1.946 113.817 115.700 0.105 0.000 2.880 166 S HA 0.264 4.734 4.470 -0.000 0.000 0.308 166 S C 0.148 174.765 174.600 0.030 0.000 1.195 166 S CA -0.907 57.269 58.200 -0.040 0.000 0.866 166 S CB 0.993 64.148 63.200 -0.074 0.000 1.254 166 S HN -0.153 nan 8.310 nan 0.000 0.571 167 M N 1.388 120.944 119.600 -0.072 0.000 2.530 167 M HA 0.371 4.851 4.480 -0.000 0.000 0.231 167 M C 0.793 177.101 176.300 0.013 0.000 1.180 167 M CA -0.040 55.226 55.300 -0.056 0.000 0.985 167 M CB -1.068 31.514 32.600 -0.030 0.000 1.623 167 M HN 0.790 nan 8.290 nan 0.000 0.475 168 A N 1.338 124.169 122.820 0.018 0.000 2.445 168 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 168 A C 0.864 178.510 177.584 0.104 0.000 1.075 168 A CA -0.237 51.833 52.037 0.055 0.000 0.777 168 A CB 0.237 19.262 19.000 0.042 0.000 1.013 168 A HN 0.530 nan 8.150 nan 0.000 0.493 169 S N 1.423 117.191 115.700 0.113 0.000 2.624 169 S HA 0.595 5.065 4.470 -0.000 0.000 0.263 169 S C 0.758 175.436 174.600 0.130 0.000 1.287 169 S CA -0.218 58.063 58.200 0.135 0.000 0.990 169 S CB 0.799 64.056 63.200 0.095 0.000 0.950 169 S HN 1.334 nan 8.310 nan 0.000 0.561 170 G N -0.595 108.290 108.800 0.142 0.000 2.494 170 G HA2 0.280 4.240 3.960 -0.000 0.000 0.270 170 G HA3 0.280 4.240 3.960 -0.000 0.000 0.270 170 G C 0.289 175.281 174.900 0.153 0.000 1.423 170 G CA -0.396 44.803 45.100 0.165 0.000 1.055 170 G HN 0.848 nan 8.290 nan 0.000 0.536 171 Y N 0.579 120.906 120.300 0.046 0.000 2.165 171 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 171 Y C 2.832 178.741 175.900 0.015 0.000 1.155 171 Y CA 2.417 60.526 58.100 0.015 0.000 1.164 171 Y CB -0.237 38.210 38.460 -0.021 0.000 0.978 171 Y HN 0.313 nan 8.280 nan 0.000 0.513 172 A N -0.153 122.740 122.820 0.122 0.000 2.121 172 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 172 A C 1.856 179.422 177.584 -0.031 0.000 1.154 172 A CA 1.117 53.178 52.037 0.040 0.000 0.679 172 A CB -1.451 17.606 19.000 0.094 0.000 0.795 172 A HN 1.053 nan 8.150 nan 0.000 0.458 173 G N -1.175 107.613 108.800 -0.020 0.000 2.225 173 G HA2 0.007 3.967 3.960 -0.000 0.000 0.264 173 G HA3 0.007 3.967 3.960 -0.000 0.000 0.264 173 G C 0.103 175.005 174.900 0.005 0.000 1.060 173 G CA 0.659 45.747 45.100 -0.019 0.000 0.833 173 G HN 1.877 nan 8.290 nan 0.000 0.498 174 V N -4.321 115.606 119.914 0.023 0.000 2.962 174 V HA 0.872 4.992 4.120 -0.000 0.000 0.313 174 V C 0.225 176.336 176.094 0.029 0.000 1.099 174 V CA -1.685 60.627 62.300 0.020 0.000 0.971 174 V CB 2.158 33.988 31.823 0.011 0.000 1.028 174 V HN 0.190 nan 8.190 nan 0.000 0.430 175 E N 2.346 122.561 120.200 0.025 0.000 2.392 175 E HA 0.253 4.603 4.350 -0.000 0.000 0.259 175 E C -0.832 175.718 176.600 -0.083 0.000 1.108 175 E CA -0.090 56.332 56.400 0.037 0.000 0.916 175 E CB 1.001 30.742 29.700 0.069 0.000 0.989 175 E HN 0.754 nan 8.360 nan 0.000 0.432 176 N N 1.958 120.497 118.700 -0.267 0.000 2.443 176 N HA 0.006 4.746 4.740 -0.000 0.000 0.269 176 N C 0.341 175.557 175.510 -0.491 0.000 0.985 176 N CA -0.062 52.628 53.050 -0.599 0.000 0.921 176 N CB 1.144 38.842 38.487 -1.314 0.000 1.195 176 N HN 0.473 nan 8.380 nan 0.000 0.492 177 E N 3.149 123.226 120.200 -0.206 0.000 2.268 177 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 177 E C 1.211 177.792 176.600 -0.032 0.000 0.995 177 E CA 0.541 56.933 56.400 -0.014 0.000 0.836 177 E CB 0.289 29.984 29.700 -0.008 0.000 0.763 177 E HN 0.646 nan 8.360 nan 0.000 0.491 178 L N 0.127 121.222 121.223 -0.213 0.000 2.265 178 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 178 L C 1.932 178.750 176.870 -0.086 0.000 1.117 178 L CA 0.524 55.294 54.840 -0.117 0.000 0.782 178 L CB -0.431 41.599 42.059 -0.048 0.000 0.914 178 L HN 0.173 nan 8.230 nan 0.000 0.441 179 F N -0.311 119.462 119.950 -0.295 0.000 2.171 179 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 179 F C 1.346 176.860 175.800 -0.476 0.000 1.090 179 F CA 0.416 58.111 58.000 -0.507 0.000 1.293 179 F CB -1.013 37.551 39.000 -0.727 0.000 1.013 179 F HN -0.070 nan 8.300 nan 0.000 0.486 180 F N 2.128 122.141 119.950 0.105 0.000 2.611 180 F HA 0.347 4.874 4.527 -0.000 0.000 0.321 180 F C 0.549 176.375 175.800 0.043 0.000 1.208 180 F CA -0.548 57.494 58.000 0.070 0.000 1.249 180 F CB -0.413 38.618 39.000 0.051 0.000 1.514 180 F HN -0.137 nan 8.300 nan 0.000 0.561 181 R N -1.904 118.680 120.500 0.140 0.000 2.710 181 R HA 0.437 4.777 4.340 -0.000 0.000 0.270 181 R C -0.276 176.071 176.300 0.078 0.000 1.021 181 R CA -0.918 55.245 56.100 0.106 0.000 0.889 181 R CB 0.625 30.978 30.300 0.088 0.000 1.243 181 R HN -0.162 nan 8.270 nan 0.000 0.464 182 N N 0.888 119.628 118.700 0.066 0.000 2.512 182 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 182 N C 0.450 175.990 175.510 0.049 0.000 1.073 182 N CA 0.924 54.006 53.050 0.054 0.000 0.911 182 N CB -0.158 38.358 38.487 0.047 0.000 0.964 182 N HN 0.674 nan 8.380 nan 0.000 0.447 183 N N -0.000 118.731 118.700 0.052 0.000 2.383 183 N HA -0.027 4.713 4.740 -0.000 0.000 0.192 183 N C -0.638 174.910 175.510 0.063 0.000 1.141 183 N CA 0.183 53.263 53.050 0.051 0.000 0.851 183 N CB 0.035 38.549 38.487 0.045 0.000 0.976 183 N HN -0.170 nan 8.380 nan 0.000 0.465 184 T N 1.214 115.813 114.554 0.074 0.000 2.863 184 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 184 T C -0.583 174.154 174.700 0.061 0.000 1.009 184 T CA -0.701 61.461 62.100 0.103 0.000 0.989 184 T CB 2.225 71.191 68.868 0.163 0.000 1.004 184 T HN 0.199 nan 8.240 nan 0.000 0.455 185 M N 4.142 123.773 119.600 0.052 0.000 2.190 185 M HA 0.542 5.022 4.480 -0.000 0.000 0.312 185 M C -1.227 175.024 176.300 -0.083 0.000 0.990 185 M CA -0.860 54.431 55.300 -0.016 0.000 0.927 185 M CB 1.092 33.688 32.600 -0.006 0.000 1.571 185 M HN 0.361 nan 8.290 nan 0.000 0.427 186 M N 5.783 125.238 119.600 -0.241 0.000 2.211 186 M HA 0.342 4.822 4.480 -0.000 0.000 0.356 186 M C -1.043 174.914 176.300 -0.572 0.000 1.216 186 M CA -0.023 54.941 55.300 -0.559 0.000 1.134 186 M CB 0.470 32.440 32.600 -1.049 0.000 1.564 186 M HN 0.720 nan 8.290 nan 0.000 0.463 187 L N 4.628 125.537 121.223 -0.522 0.000 2.445 187 L HA 0.373 4.713 4.340 -0.000 0.000 0.252 187 L C -0.912 175.789 176.870 -0.281 0.000 1.105 187 L CA -0.373 54.282 54.840 -0.308 0.000 0.943 187 L CB 0.056 42.021 42.059 -0.157 0.000 1.277 187 L HN 0.434 nan 8.230 nan 0.000 0.465 188 F N 1.864 121.776 119.950 -0.064 0.000 2.494 188 F HA 0.563 5.090 4.527 -0.000 0.000 0.369 188 F C 1.188 176.959 175.800 -0.049 0.000 1.098 188 F CA -0.102 57.855 58.000 -0.072 0.000 1.154 188 F CB 0.700 39.653 39.000 -0.079 0.000 1.103 188 F HN 0.434 nan 8.300 nan 0.000 0.549 189 G N 2.641 111.518 108.800 0.129 0.000 2.313 189 G HA2 0.201 4.161 3.960 -0.000 0.000 0.296 189 G HA3 0.201 4.161 3.960 -0.000 0.000 0.296 189 G C -1.947 172.974 174.900 0.035 0.000 1.356 189 G CA -1.222 43.919 45.100 0.068 0.000 0.833 189 G HN 0.465 nan 8.290 nan 0.000 0.552 190 D N -0.227 120.187 120.400 0.022 0.000 2.414 190 D HA 0.498 5.138 4.640 -0.000 0.000 0.242 190 D C 1.461 177.766 176.300 0.008 0.000 1.129 190 D CA 0.842 54.847 54.000 0.009 0.000 0.885 190 D CB 1.404 42.209 40.800 0.007 0.000 1.198 190 D HN 0.702 nan 8.370 nan 0.000 0.437 191 A N 4.082 126.900 122.820 -0.003 0.000 2.014 191 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 191 A C 1.955 179.557 177.584 0.030 0.000 1.163 191 A CA 1.053 53.092 52.037 0.003 0.000 0.652 191 A CB -0.348 18.641 19.000 -0.018 0.000 0.808 191 A HN 0.670 nan 8.150 nan 0.000 0.449 192 K N -0.089 120.325 120.400 0.023 0.000 2.007 192 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 192 K C 2.193 178.814 176.600 0.036 0.000 1.047 192 K CA 1.450 57.758 56.287 0.035 0.000 0.937 192 K CB -0.187 32.331 32.500 0.029 0.000 0.718 192 K HN 0.377 nan 8.250 nan 0.000 0.438 193 K N 0.331 120.746 120.400 0.026 0.000 2.026 193 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 193 K C 2.202 178.818 176.600 0.027 0.000 1.048 193 K CA 1.585 57.885 56.287 0.022 0.000 0.929 193 K CB -0.111 32.399 32.500 0.017 0.000 0.713 193 K HN 0.065 nan 8.250 nan 0.000 0.439 194 M N 0.843 120.463 119.600 0.033 0.000 2.117 194 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 194 M C 1.752 178.091 176.300 0.065 0.000 1.065 194 M CA 1.875 57.199 55.300 0.040 0.000 1.114 194 M CB -0.463 32.157 32.600 0.033 0.000 1.361 194 M HN 0.067 nan 8.290 nan 0.000 0.408 195 T N 0.192 114.800 114.554 0.090 0.000 2.777 195 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 195 T C 1.661 176.388 174.700 0.046 0.000 1.040 195 T CA 1.718 63.884 62.100 0.110 0.000 1.141 195 T CB -0.287 68.663 68.868 0.138 0.000 0.868 195 T HN 0.516 nan 8.240 nan 0.000 0.444 196 E N 1.104 121.326 120.200 0.036 0.000 2.085 196 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 196 E C 2.500 179.102 176.600 0.003 0.000 0.994 196 E CA 1.034 57.444 56.400 0.017 0.000 0.801 196 E CB -0.134 29.577 29.700 0.018 0.000 0.743 196 E HN 0.552 nan 8.360 nan 0.000 0.453 197 Q N 0.182 119.985 119.800 0.006 0.000 2.124 197 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 197 Q C 2.220 178.206 176.000 -0.024 0.000 0.977 197 Q CA 1.020 56.818 55.803 -0.007 0.000 0.850 197 Q CB -0.053 28.685 28.738 -0.001 0.000 0.901 197 Q HN 0.349 nan 8.270 nan 0.000 0.429 198 I N -0.363 120.198 120.570 -0.015 0.000 2.252 198 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 198 I C 2.112 178.190 176.117 -0.065 0.000 1.102 198 I CA 0.721 61.997 61.300 -0.041 0.000 1.385 198 I CB -0.124 37.870 38.000 -0.011 0.000 1.064 198 I HN 0.027 nan 8.210 nan 0.000 0.414 199 V N 0.352 120.236 119.914 -0.050 0.000 2.407 199 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 199 V C 2.357 178.422 176.094 -0.047 0.000 1.055 199 V CA 1.788 64.057 62.300 -0.052 0.000 1.049 199 V CB -0.663 31.140 31.823 -0.035 0.000 0.662 199 V HN 0.482 nan 8.190 nan 0.000 0.455 200 Q N -0.379 119.397 119.800 -0.040 0.000 2.172 200 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 200 Q C 2.386 178.353 176.000 -0.055 0.000 0.964 200 Q CA 1.488 57.268 55.803 -0.038 0.000 0.855 200 Q CB -0.334 28.387 28.738 -0.028 0.000 0.918 200 Q HN 0.673 nan 8.270 nan 0.000 0.444 201 A N 0.441 123.214 122.820 -0.078 0.000 1.969 201 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 201 A C 1.191 178.693 177.584 -0.135 0.000 1.169 201 A CA 0.686 52.648 52.037 -0.125 0.000 0.635 201 A CB -0.196 18.701 19.000 -0.172 0.000 0.810 201 A HN 0.236 nan 8.150 nan 0.000 0.445 202 M N -0.271 119.265 119.600 -0.106 0.000 2.159 202 M HA 0.256 4.736 4.480 -0.000 0.000 0.293 202 M C -0.105 176.164 176.300 -0.051 0.000 1.186 202 M CA -0.123 55.129 55.300 -0.080 0.000 1.073 202 M CB 0.372 32.926 32.600 -0.077 0.000 1.419 202 M HN 0.224 nan 8.290 nan 0.000 0.490 203 N N 0.000 118.680 118.700 -0.034 0.000 1.763 203 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 203 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 203 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667