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 1jog_1_B DATA FIRST_RESID 7 DATA SEQUENCE NLNVLDAAFY SLEQTVVQIS DRNWFDXQPS IVQDTLIAGA IQKFEFVYEL DATA SEQUENCE SLKXXKRQLQ QDAINTDDIG AYGFKDILRE ALRFGLIGDX SKWVAYRDXR DATA SEQUENCE NITSHTYDQE KAXAVYAQID DFLIESSFLL EQLRQ 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.499 175.510 -0.018 0.000 1.280 7 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 7 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 8 L N 3.411 124.621 121.223 -0.023 0.000 2.283 8 L HA -0.052 4.304 4.340 0.027 0.000 0.217 8 L C 1.356 178.218 176.870 -0.012 0.000 1.104 8 L CA 1.821 56.647 54.840 -0.023 0.000 0.772 8 L CB -0.839 41.198 42.059 -0.036 0.000 0.899 8 L HN 0.305 nan 8.230 nan 0.000 0.439 9 N N -1.049 117.643 118.700 -0.013 0.000 2.166 9 N HA -0.146 4.610 4.740 0.027 0.000 0.186 9 N C 1.827 177.343 175.510 0.009 0.000 1.019 9 N CA 1.618 54.663 53.050 -0.008 0.000 0.856 9 N CB -0.142 38.336 38.487 -0.015 0.000 0.993 9 N HN 0.336 nan 8.380 nan 0.000 0.426 10 V N 1.868 121.785 119.914 0.004 0.000 2.295 10 V HA -0.185 3.952 4.120 0.027 0.000 0.246 10 V C 2.403 178.521 176.094 0.039 0.000 1.049 10 V CA 1.098 63.402 62.300 0.007 0.000 1.024 10 V CB -0.451 31.363 31.823 -0.015 0.000 0.648 10 V HN 0.197 nan 8.190 nan 0.000 0.447 11 L N 0.425 121.677 121.223 0.048 0.000 2.083 11 L HA -0.178 4.179 4.340 0.027 0.000 0.209 11 L C 1.944 178.905 176.870 0.151 0.000 1.083 11 L CA 2.415 57.313 54.840 0.098 0.000 0.752 11 L CB -0.923 41.179 42.059 0.073 0.000 0.899 11 L HN 0.396 nan 8.230 nan 0.000 0.433 12 D N -0.759 119.701 120.400 0.100 0.000 2.097 12 D HA -0.172 4.484 4.640 0.027 0.000 0.195 12 D C 2.166 178.577 176.300 0.184 0.000 0.989 12 D CA 1.477 55.551 54.000 0.123 0.000 0.827 12 D CB -0.004 40.818 40.800 0.036 0.000 0.966 12 D HN 0.498 nan 8.370 nan 0.000 0.456 13 A N 0.406 123.299 122.820 0.121 0.000 1.873 13 A HA 0.006 4.343 4.320 0.027 0.000 0.215 13 A C 2.293 179.994 177.584 0.195 0.000 1.186 13 A CA 1.938 54.056 52.037 0.134 0.000 0.616 13 A CB -0.989 18.052 19.000 0.069 0.000 0.823 13 A HN 0.297 nan 8.150 nan 0.000 0.442 14 A N -1.357 121.563 122.820 0.167 0.000 1.972 14 A HA -0.029 4.307 4.320 0.027 0.000 0.219 14 A C 2.023 179.751 177.584 0.240 0.000 1.169 14 A CA 1.508 53.656 52.037 0.186 0.000 0.635 14 A CB -0.680 18.417 19.000 0.161 0.000 0.810 14 A HN 0.708 nan 8.150 nan 0.000 0.446 15 F N -1.079 118.973 119.950 0.170 0.000 2.146 15 F HA -0.170 4.373 4.527 0.027 0.000 0.298 15 F C 2.106 178.023 175.800 0.195 0.000 1.096 15 F CA 1.923 60.029 58.000 0.176 0.000 1.275 15 F CB -0.432 38.652 39.000 0.140 0.000 1.008 15 F HN 0.361 nan 8.300 nan 0.000 0.480 16 Y N -0.019 120.343 120.300 0.104 0.000 2.181 16 Y HA -0.221 4.345 4.550 0.027 0.000 0.288 16 Y C 2.873 178.742 175.900 -0.051 0.000 1.146 16 Y CA 1.828 59.939 58.100 0.018 0.000 1.164 16 Y CB -0.746 37.783 38.460 0.116 0.000 0.982 16 Y HN 0.178 nan 8.280 nan 0.000 0.515 17 S N 0.130 115.878 115.700 0.080 0.000 2.383 17 S HA -0.213 4.273 4.470 0.027 0.000 0.229 17 S C 2.057 176.604 174.600 -0.089 0.000 1.030 17 S CA 1.485 59.677 58.200 -0.013 0.000 1.002 17 S CB -0.638 62.621 63.200 0.098 0.000 0.829 17 S HN 0.601 nan 8.310 nan 0.000 0.467 18 L N 0.948 122.119 121.223 -0.087 0.000 2.027 18 L HA -0.073 4.283 4.340 0.027 0.000 0.206 18 L C 2.637 179.379 176.870 -0.213 0.000 1.074 18 L CA 2.177 56.958 54.840 -0.099 0.000 0.745 18 L CB -0.629 41.394 42.059 -0.060 0.000 0.898 18 L HN 0.520 nan 8.230 nan 0.000 0.433 19 E N -0.490 119.478 120.200 -0.386 0.000 2.038 19 E HA -0.306 4.060 4.350 0.027 0.000 0.195 19 E C 2.091 178.503 176.600 -0.313 0.000 1.000 19 E CA 1.583 57.751 56.400 -0.388 0.000 0.803 19 E CB -0.099 29.314 29.700 -0.478 0.000 0.750 19 E HN 0.531 nan 8.360 nan 0.000 0.448 20 Q N -0.360 119.185 119.800 -0.425 0.000 2.096 20 Q HA -0.151 4.205 4.340 0.027 0.000 0.204 20 Q C 2.315 178.182 176.000 -0.220 0.000 0.982 20 Q CA 2.006 57.578 55.803 -0.384 0.000 0.850 20 Q CB -0.136 28.313 28.738 -0.482 0.000 0.901 20 Q HN 0.364 nan 8.270 nan 0.000 0.422 21 T N 0.964 115.421 114.554 -0.162 0.000 2.708 21 T HA -0.134 4.232 4.350 0.027 0.000 0.266 21 T C 2.053 176.719 174.700 -0.057 0.000 1.037 21 T CA 1.635 63.687 62.100 -0.080 0.000 1.146 21 T CB -0.376 68.480 68.868 -0.019 0.000 0.865 21 T HN 0.383 nan 8.240 nan 0.000 0.435 22 V N 0.201 120.081 119.914 -0.056 0.000 2.490 22 V HA -0.093 4.043 4.120 0.027 0.000 0.250 22 V C 2.336 178.401 176.094 -0.049 0.000 1.061 22 V CA 1.175 63.473 62.300 -0.004 0.000 1.064 22 V CB -1.268 30.518 31.823 -0.062 0.000 0.670 22 V HN 0.304 nan 8.190 nan 0.000 0.461 23 V N 0.002 119.858 119.914 -0.097 0.000 2.237 23 V HA -0.239 3.898 4.120 0.027 0.000 0.245 23 V C 2.969 178.998 176.094 -0.109 0.000 1.046 23 V CA 2.530 64.771 62.300 -0.100 0.000 1.007 23 V CB -0.821 30.925 31.823 -0.127 0.000 0.638 23 V HN 0.525 nan 8.190 nan 0.000 0.445 24 Q N -0.582 119.132 119.800 -0.144 0.000 2.077 24 Q HA -0.197 4.159 4.340 0.027 0.000 0.206 24 Q C 2.231 178.172 176.000 -0.098 0.000 0.989 24 Q CA 2.017 57.707 55.803 -0.189 0.000 0.853 24 Q CB -0.414 28.158 28.738 -0.276 0.000 0.907 24 Q HN 0.627 nan 8.270 nan 0.000 0.418 25 I N 0.302 120.791 120.570 -0.136 0.000 2.361 25 I HA -0.242 3.945 4.170 0.027 0.000 0.251 25 I C 2.262 178.160 176.117 -0.365 0.000 1.133 25 I CA 0.702 61.751 61.300 -0.419 0.000 1.413 25 I CB -0.145 37.521 38.000 -0.557 0.000 1.073 25 I HN 0.041 nan 8.210 nan 0.000 0.424 26 S N -0.163 115.449 115.700 -0.148 0.000 2.368 26 S HA -0.181 4.305 4.470 0.027 0.000 0.224 26 S C 1.149 175.743 174.600 -0.010 0.000 1.029 26 S CA 0.809 58.966 58.200 -0.071 0.000 0.988 26 S CB -0.391 62.788 63.200 -0.036 0.000 0.838 26 S HN 0.437 nan 8.310 nan 0.000 0.462 27 D N 1.763 122.174 120.400 0.018 0.000 2.709 27 D HA -0.032 4.624 4.640 0.027 0.000 0.231 27 D C 0.854 177.265 176.300 0.185 0.000 1.107 27 D CA 0.021 54.071 54.000 0.083 0.000 1.329 27 D CB -0.386 40.452 40.800 0.063 0.000 1.138 27 D HN 0.138 nan 8.370 nan 0.000 0.475 28 R N 0.918 121.503 120.500 0.141 0.000 2.332 28 R HA -0.162 4.195 4.340 0.027 0.000 0.239 28 R C 1.867 178.282 176.300 0.192 0.000 1.160 28 R CA 0.783 56.992 56.100 0.180 0.000 1.020 28 R CB -0.078 30.289 30.300 0.111 0.000 0.859 28 R HN 0.391 nan 8.270 nan 0.000 0.478 29 N N -0.722 118.091 118.700 0.188 0.000 2.173 29 N HA -0.151 4.605 4.740 0.027 0.000 0.184 29 N C 1.366 176.993 175.510 0.195 0.000 1.025 29 N CA 0.987 54.132 53.050 0.159 0.000 0.852 29 N CB -0.060 38.509 38.487 0.138 0.000 0.998 29 N HN 0.313 nan 8.380 nan 0.000 0.427 30 W N 0.443 121.787 121.300 0.074 0.000 2.518 30 W HA 0.006 4.683 4.660 0.027 0.000 0.273 30 W C 1.842 178.418 176.519 0.094 0.000 1.247 30 W CA 0.326 57.712 57.345 0.068 0.000 1.288 30 W CB -0.337 29.166 29.460 0.071 0.000 1.107 30 W HN -0.055 nan 8.180 nan 0.000 0.586 31 F N 1.390 121.484 119.950 0.240 0.000 2.187 31 F HA -0.024 4.519 4.527 0.027 0.000 0.295 31 F C 1.537 177.264 175.800 -0.122 0.000 1.091 31 F CA 1.325 59.367 58.000 0.070 0.000 1.308 31 F CB -0.759 38.340 39.000 0.166 0.000 1.030 31 F HN -0.338 nan 8.300 nan 0.000 0.487 35 P HA -0.036 nan 4.420 nan 0.000 0.267 35 P C 0.835 177.994 177.300 -0.236 0.000 1.201 35 P CA 0.432 63.403 63.100 -0.215 0.000 0.775 35 P CB 0.658 32.262 31.700 -0.161 0.000 0.854 36 S N 2.242 117.832 115.700 -0.184 0.000 2.400 36 S HA -0.180 4.306 4.470 0.027 0.000 0.232 36 S C 1.707 176.221 174.600 -0.144 0.000 1.025 36 S CA 1.057 59.153 58.200 -0.174 0.000 0.993 36 S CB -0.811 62.319 63.200 -0.117 0.000 0.808 36 S HN 0.511 nan 8.310 nan 0.000 0.478 37 I N 0.768 121.271 120.570 -0.111 0.000 2.439 37 I HA -0.075 4.111 4.170 0.027 0.000 0.251 37 I C 1.972 178.044 176.117 -0.074 0.000 1.139 37 I CA 0.905 62.160 61.300 -0.074 0.000 1.438 37 I CB -0.113 37.856 38.000 -0.052 0.000 1.085 37 I HN 0.227 nan 8.210 nan 0.000 0.427 38 V N 0.953 120.799 119.914 -0.114 0.000 2.307 38 V HA -0.288 3.848 4.120 0.027 0.000 0.245 38 V C 2.352 178.384 176.094 -0.103 0.000 1.045 38 V CA 1.840 64.081 62.300 -0.098 0.000 1.024 38 V CB -0.697 31.030 31.823 -0.160 0.000 0.651 38 V HN 0.485 nan 8.190 nan 0.000 0.449 39 Q N 0.414 120.054 119.800 -0.266 0.000 2.030 39 Q HA -0.278 4.079 4.340 0.027 0.000 0.204 39 Q C 2.050 178.049 176.000 -0.001 0.000 0.986 39 Q CA 2.018 57.629 55.803 -0.321 0.000 0.843 39 Q CB -0.434 27.945 28.738 -0.598 0.000 0.904 39 Q HN 0.879 nan 8.270 nan 0.000 0.420 40 D N -0.484 119.893 120.400 -0.039 0.000 2.264 40 D HA -0.121 4.536 4.640 0.027 0.000 0.208 40 D C 1.451 177.769 176.300 0.030 0.000 0.966 40 D CA 1.500 55.506 54.000 0.009 0.000 0.864 40 D CB -0.334 40.462 40.800 -0.007 0.000 0.933 40 D HN 0.059 nan 8.370 nan 0.000 0.499 41 T N 0.447 115.019 114.554 0.030 0.000 2.812 41 T HA 0.025 4.392 4.350 0.027 0.000 0.264 41 T C 2.036 176.780 174.700 0.072 0.000 1.042 41 T CA 0.870 62.997 62.100 0.045 0.000 1.140 41 T CB -0.277 68.614 68.868 0.038 0.000 0.870 41 T HN 0.144 nan 8.240 nan 0.000 0.445 42 L N 0.213 121.506 121.223 0.117 0.000 2.017 42 L HA -0.089 4.267 4.340 0.027 0.000 0.208 42 L C 2.382 179.301 176.870 0.080 0.000 1.073 42 L CA 1.073 56.002 54.840 0.148 0.000 0.745 42 L CB -0.711 41.531 42.059 0.304 0.000 0.894 42 L HN 0.177 nan 8.230 nan 0.000 0.432 43 I N 0.405 121.003 120.570 0.047 0.000 2.118 43 I HA -0.344 3.842 4.170 0.027 0.000 0.241 43 I C 2.765 178.905 176.117 0.039 0.000 1.070 43 I CA 1.826 63.099 61.300 -0.045 0.000 1.327 43 I CB -0.785 37.172 38.000 -0.073 0.000 1.034 43 I HN 0.196 nan 8.210 nan 0.000 0.405 44 A N 0.344 123.185 122.820 0.035 0.000 1.883 44 A HA -0.147 4.189 4.320 0.027 0.000 0.217 44 A C 2.507 180.106 177.584 0.024 0.000 1.186 44 A CA 2.022 54.075 52.037 0.027 0.000 0.624 44 A CB -1.634 17.382 19.000 0.027 0.000 0.822 44 A HN 0.475 nan 8.150 nan 0.000 0.444 45 G N -0.740 108.084 108.800 0.040 0.000 2.422 45 G HA2 0.019 3.995 3.960 0.027 0.000 0.218 45 G HA3 0.019 3.995 3.960 0.027 0.000 0.218 45 G C 1.680 176.605 174.900 0.042 0.000 1.146 45 G CA 1.400 46.524 45.100 0.040 0.000 0.769 45 G HN 0.819 nan 8.290 nan 0.000 0.547 46 A N 0.502 123.369 122.820 0.078 0.000 1.930 46 A HA 0.140 4.476 4.320 0.027 0.000 0.217 46 A C 2.360 179.997 177.584 0.089 0.000 1.175 46 A CA 1.033 53.141 52.037 0.118 0.000 0.627 46 A CB -0.269 18.889 19.000 0.264 0.000 0.815 46 A HN 0.364 nan 8.150 nan 0.000 0.443 47 I N -0.888 119.725 120.570 0.071 0.000 2.252 47 I HA -0.265 3.921 4.170 0.027 0.000 0.245 47 I C 2.714 178.830 176.117 -0.002 0.000 1.102 47 I CA 1.690 63.023 61.300 0.055 0.000 1.385 47 I CB -0.177 37.835 38.000 0.020 0.000 1.064 47 I HN 0.423 nan 8.210 nan 0.000 0.414 48 Q N 1.353 121.091 119.800 -0.103 0.000 2.135 48 Q HA -0.215 4.141 4.340 0.027 0.000 0.204 48 Q C 2.012 177.686 176.000 -0.544 0.000 0.981 48 Q CA 1.725 57.326 55.803 -0.338 0.000 0.856 48 Q CB 0.014 28.570 28.738 -0.303 0.000 0.902 48 Q HN 0.327 nan 8.270 nan 0.000 0.425 49 K N -0.594 119.688 120.400 -0.198 0.000 2.288 49 K HA -0.101 4.236 4.320 0.027 0.000 0.201 49 K C 1.902 178.524 176.600 0.036 0.000 1.048 49 K CA 0.957 57.234 56.287 -0.016 0.000 0.956 49 K CB -0.202 32.368 32.500 0.117 0.000 0.746 49 K HN 0.320 nan 8.250 nan 0.000 0.461 50 F N 2.601 122.460 119.950 -0.152 0.000 2.084 50 F HA -0.162 4.381 4.527 0.027 0.000 0.296 50 F C 1.984 177.664 175.800 -0.199 0.000 1.111 50 F CA 1.368 59.231 58.000 -0.229 0.000 1.224 50 F CB -0.049 38.723 39.000 -0.381 0.000 0.991 50 F HN -0.038 nan 8.300 nan 0.000 0.471 51 E N 0.456 120.200 120.200 -0.760 0.000 2.086 51 E HA -0.264 4.102 4.350 0.027 0.000 0.200 51 E C 2.189 178.655 176.600 -0.224 0.000 1.012 51 E CA 2.194 58.188 56.400 -0.677 0.000 0.812 51 E CB -0.601 28.829 29.700 -0.451 0.000 0.743 51 E HN 0.562 nan 8.360 nan 0.000 0.453 52 F N 0.424 120.312 119.950 -0.103 0.000 2.069 52 F HA -0.256 4.287 4.527 0.026 0.000 0.298 52 F C 2.513 178.336 175.800 0.038 0.000 1.113 52 F CA 0.570 58.565 58.000 -0.009 0.000 1.214 52 F CB -0.401 38.614 39.000 0.025 0.000 0.978 52 F HN -0.081 nan 8.300 nan 0.000 0.474 53 V N -0.481 119.608 119.914 0.291 0.000 2.295 53 V HA -0.342 3.794 4.120 0.027 0.000 0.246 53 V C 1.948 178.255 176.094 0.355 0.000 1.049 53 V CA 2.011 64.518 62.300 0.345 0.000 1.024 53 V CB -1.066 31.048 31.823 0.485 0.000 0.648 53 V HN 0.387 nan 8.190 nan 0.000 0.447 54 Y N 1.440 121.787 120.300 0.078 0.000 2.097 54 Y HA -0.301 4.265 4.550 0.027 0.000 0.282 54 Y C 2.611 178.619 175.900 0.181 0.000 1.152 54 Y CA 2.462 60.634 58.100 0.119 0.000 1.136 54 Y CB -0.229 37.909 38.460 -0.536 0.000 0.975 54 Y HN 0.236 nan 8.280 nan 0.000 0.498 55 E N -0.055 120.210 120.200 0.107 0.000 2.072 55 E HA -0.140 4.226 4.350 0.027 0.000 0.191 55 E C 1.991 178.609 176.600 0.030 0.000 0.985 55 E CA 1.060 57.495 56.400 0.059 0.000 0.801 55 E CB -0.510 29.290 29.700 0.166 0.000 0.750 55 E HN 0.404 nan 8.360 nan 0.000 0.452 56 L N 0.251 121.529 121.223 0.091 0.000 2.083 56 L HA -0.083 4.273 4.340 0.027 0.000 0.209 56 L C 2.218 179.114 176.870 0.042 0.000 1.083 56 L CA 1.468 56.349 54.840 0.068 0.000 0.752 56 L CB -1.138 40.978 42.059 0.095 0.000 0.899 56 L HN 0.072 nan 8.230 nan 0.000 0.433 57 S N -0.539 115.208 115.700 0.079 0.000 2.356 57 S HA -0.156 4.330 4.470 0.027 0.000 0.223 57 S C 2.024 176.582 174.600 -0.071 0.000 1.032 57 S CA 1.063 59.299 58.200 0.061 0.000 1.005 57 S CB -0.233 63.127 63.200 0.266 0.000 0.867 57 S HN 0.338 nan 8.310 nan 0.000 0.449 58 L N 0.977 122.128 121.223 -0.121 0.000 2.012 58 L HA -0.125 4.231 4.340 0.027 0.000 0.210 58 L C 1.226 178.045 176.870 -0.084 0.000 1.073 58 L CA 1.170 55.932 54.840 -0.130 0.000 0.748 58 L CB -0.393 41.605 42.059 -0.101 0.000 0.891 58 L HN 0.250 nan 8.230 nan 0.000 0.431 63 R N 1.248 121.689 120.500 -0.099 0.000 2.091 63 R HA -0.155 4.202 4.340 0.027 0.000 0.238 63 R C 2.004 178.233 176.300 -0.118 0.000 1.136 63 R CA 2.194 58.240 56.100 -0.091 0.000 0.959 63 R CB -0.017 30.240 30.300 -0.071 0.000 0.856 63 R HN 0.117 nan 8.270 nan 0.000 0.437 64 Q N 0.734 120.449 119.800 -0.142 0.000 2.050 64 Q HA -0.095 4.261 4.340 0.027 0.000 0.202 64 Q C 2.098 177.949 176.000 -0.249 0.000 0.980 64 Q CA 1.550 57.253 55.803 -0.167 0.000 0.840 64 Q CB -0.330 28.306 28.738 -0.171 0.000 0.898 64 Q HN 0.370 nan 8.270 nan 0.000 0.424 65 L N 0.014 121.057 121.223 -0.300 0.000 2.013 65 L HA -0.296 4.060 4.340 0.027 0.000 0.212 65 L C 2.504 179.197 176.870 -0.294 0.000 1.073 65 L CA 1.963 56.557 54.840 -0.410 0.000 0.753 65 L CB -0.627 41.236 42.059 -0.326 0.000 0.890 65 L HN 0.385 nan 8.230 nan 0.000 0.432 66 Q N -0.601 119.091 119.800 -0.180 0.000 2.224 66 Q HA -0.229 4.128 4.340 0.027 0.000 0.203 66 Q C 2.173 178.113 176.000 -0.098 0.000 0.970 66 Q CA 1.190 56.923 55.803 -0.117 0.000 0.865 66 Q CB -0.049 28.641 28.738 -0.079 0.000 0.922 66 Q HN 0.571 nan 8.270 nan 0.000 0.445 67 Q N 0.027 119.762 119.800 -0.108 0.000 2.311 67 Q HA -0.102 4.254 4.340 0.027 0.000 0.203 67 Q C 0.593 176.559 176.000 -0.057 0.000 0.954 67 Q CA 0.795 56.555 55.803 -0.072 0.000 0.885 67 Q CB 0.460 29.158 28.738 -0.066 0.000 0.963 67 Q HN 0.314 nan 8.270 nan 0.000 0.471 68 D N -0.579 119.760 120.400 -0.102 0.000 2.398 68 D HA 0.167 4.823 4.640 0.027 0.000 0.210 68 D C -0.132 176.205 176.300 0.061 0.000 1.094 68 D CA 0.102 54.099 54.000 -0.004 0.000 0.839 68 D CB 0.440 41.231 40.800 -0.013 0.000 0.963 68 D HN 0.127 nan 8.370 nan 0.000 0.506 69 A N 0.260 123.065 122.820 -0.025 0.000 2.252 69 A HA 0.426 4.762 4.320 0.027 0.000 0.305 69 A C 1.324 178.930 177.584 0.036 0.000 1.097 69 A CA -0.523 51.533 52.037 0.031 0.000 0.849 69 A CB 0.638 19.621 19.000 -0.028 0.000 1.142 69 A HN 0.000 nan 8.150 nan 0.000 0.499 70 I N -0.113 120.484 120.570 0.045 0.000 2.614 70 I HA -0.110 4.077 4.170 0.027 0.000 0.258 70 I C 0.495 176.619 176.117 0.011 0.000 1.189 70 I CA 1.529 62.845 61.300 0.027 0.000 1.462 70 I CB -0.614 37.401 38.000 0.026 0.000 1.092 70 I HN 0.866 nan 8.210 nan 0.000 0.442 71 N N -2.894 115.809 118.700 0.004 0.000 3.340 71 N HA 0.076 4.833 4.740 0.027 0.000 0.234 71 N C -0.110 175.393 175.510 -0.011 0.000 1.196 71 N CA -0.452 52.596 53.050 -0.003 0.000 0.958 71 N CB 0.724 39.211 38.487 -0.000 0.000 1.608 71 N HN -0.282 nan 8.380 nan 0.000 0.515 72 T N -1.462 113.085 114.554 -0.012 0.000 3.054 72 T HA 0.006 4.372 4.350 0.027 0.000 0.259 72 T C 0.727 175.427 174.700 0.001 0.000 1.092 72 T CA 0.682 62.774 62.100 -0.014 0.000 1.121 72 T CB -0.262 68.597 68.868 -0.016 0.000 0.912 72 T HN 0.509 nan 8.240 nan 0.000 0.489 73 D N 1.740 122.144 120.400 0.006 0.000 2.104 73 D HA -0.100 4.557 4.640 0.027 0.000 0.194 73 D C 1.513 177.829 176.300 0.027 0.000 0.994 73 D CA 1.235 55.245 54.000 0.017 0.000 0.830 73 D CB -0.239 40.570 40.800 0.015 0.000 0.959 73 D HN 0.368 nan 8.370 nan 0.000 0.452 74 D N 0.093 120.501 120.400 0.013 0.000 2.095 74 D HA -0.105 4.551 4.640 0.027 0.000 0.264 74 D C 0.484 176.807 176.300 0.038 0.000 1.305 74 D CA 1.138 55.141 54.000 0.006 0.000 1.096 74 D CB 0.136 40.923 40.800 -0.022 0.000 1.843 74 D HN 0.116 nan 8.370 nan 0.000 0.618 75 I N -0.686 119.896 120.570 0.020 0.000 2.312 75 I HA 0.462 4.648 4.170 0.027 0.000 0.290 75 I C 0.879 177.023 176.117 0.045 0.000 1.008 75 I CA -0.085 61.259 61.300 0.074 0.000 1.226 75 I CB 1.684 39.715 38.000 0.051 0.000 1.371 75 I HN 0.387 nan 8.210 nan 0.000 0.468 76 G N 3.866 112.708 108.800 0.071 0.000 4.474 76 G HA2 0.166 4.142 3.960 0.027 0.000 0.202 76 G HA3 0.166 4.142 3.960 0.027 0.000 0.202 76 G C 0.482 175.412 174.900 0.051 0.000 0.708 76 G CA 0.585 45.707 45.100 0.037 0.000 0.806 76 G HN 0.634 nan 8.290 nan 0.000 0.508 77 A N -0.571 122.296 122.820 0.079 0.000 2.551 77 A HA 0.706 5.042 4.320 0.027 0.000 0.252 77 A C -0.112 177.514 177.584 0.070 0.000 1.199 77 A CA -0.140 51.933 52.037 0.060 0.000 0.972 77 A CB 0.353 19.387 19.000 0.056 0.000 1.153 77 A HN 0.335 nan 8.150 nan 0.000 0.559 78 Y N -0.091 120.220 120.300 0.018 0.000 2.534 78 Y HA 0.518 5.072 4.550 0.007 0.000 0.329 78 Y C 1.211 177.136 175.900 0.041 0.000 1.154 78 Y CA -0.352 57.763 58.100 0.025 0.000 1.192 78 Y CB 1.036 39.505 38.460 0.014 0.000 1.275 78 Y HN 0.248 nan 8.280 nan 0.000 0.491 79 G N 2.247 111.022 108.800 -0.043 0.000 2.614 79 G HA2 -0.242 3.734 3.960 0.027 0.000 0.229 79 G HA3 -0.242 3.734 3.960 0.027 0.000 0.229 79 G C 0.385 175.415 174.900 0.216 0.000 1.232 79 G CA 0.094 45.258 45.100 0.106 0.000 0.857 79 G HN 0.809 nan 8.290 nan 0.000 0.560 80 F N 1.214 121.214 119.950 0.082 0.000 2.046 80 F HA -0.115 4.427 4.527 0.025 0.000 0.297 80 F C 2.700 178.563 175.800 0.105 0.000 1.123 80 F CA 2.259 60.315 58.000 0.094 0.000 1.199 80 F CB -0.232 38.835 39.000 0.112 0.000 0.972 80 F HN 0.532 nan 8.300 nan 0.000 0.474 81 K N -0.154 120.291 120.400 0.074 0.000 2.074 81 K HA -0.242 4.094 4.320 0.027 0.000 0.209 81 K C 1.718 178.285 176.600 -0.055 0.000 1.048 81 K CA 2.055 58.329 56.287 -0.022 0.000 0.926 81 K CB -0.531 32.040 32.500 0.119 0.000 0.713 81 K HN 0.304 nan 8.250 nan 0.000 0.444 82 D N 0.637 121.070 120.400 0.054 0.000 2.178 82 D HA -0.076 4.581 4.640 0.027 0.000 0.202 82 D C 1.753 178.024 176.300 -0.049 0.000 0.974 82 D CA 0.771 54.789 54.000 0.031 0.000 0.841 82 D CB 0.001 40.875 40.800 0.123 0.000 0.953 82 D HN 0.144 nan 8.370 nan 0.000 0.478 83 I N 0.114 120.626 120.570 -0.096 0.000 2.202 83 I HA -0.221 3.965 4.170 0.027 0.000 0.242 83 I C 2.139 178.106 176.117 -0.250 0.000 1.091 83 I CA 0.681 61.880 61.300 -0.167 0.000 1.368 83 I CB -0.078 37.814 38.000 -0.180 0.000 1.058 83 I HN 0.050 nan 8.210 nan 0.000 0.410 84 L N 0.176 121.178 121.223 -0.367 0.000 1.970 84 L HA -0.258 4.099 4.340 0.027 0.000 0.212 84 L C 2.776 179.551 176.870 -0.159 0.000 1.071 84 L CA 1.653 56.297 54.840 -0.328 0.000 0.751 84 L CB -0.775 41.062 42.059 -0.370 0.000 0.889 84 L HN 0.178 nan 8.230 nan 0.000 0.432 85 R N -0.128 120.312 120.500 -0.101 0.000 2.113 85 R HA -0.254 4.102 4.340 0.027 0.000 0.244 85 R C 2.256 178.551 176.300 -0.008 0.000 1.142 85 R CA 1.894 57.972 56.100 -0.038 0.000 0.953 85 R CB -0.339 29.947 30.300 -0.023 0.000 0.860 85 R HN 0.255 nan 8.270 nan 0.000 0.438 86 E N 0.262 120.452 120.200 -0.017 0.000 2.106 86 E HA -0.065 4.301 4.350 0.027 0.000 0.192 86 E C 1.777 178.427 176.600 0.084 0.000 0.984 86 E CA 1.308 57.741 56.400 0.054 0.000 0.806 86 E CB -0.068 29.626 29.700 -0.010 0.000 0.750 86 E HN 0.378 nan 8.360 nan 0.000 0.458 87 A N -0.012 122.778 122.820 -0.051 0.000 2.014 87 A HA -0.070 4.266 4.320 0.027 0.000 0.218 87 A C 2.022 179.617 177.584 0.018 0.000 1.163 87 A CA 1.027 53.016 52.037 -0.081 0.000 0.652 87 A CB -0.420 18.447 19.000 -0.222 0.000 0.808 87 A HN 0.345 nan 8.150 nan 0.000 0.449 88 L N -0.453 120.783 121.223 0.021 0.000 2.095 88 L HA 0.057 4.413 4.340 0.027 0.000 0.204 88 L C 2.315 179.233 176.870 0.080 0.000 1.080 88 L CA 1.889 56.757 54.840 0.047 0.000 0.759 88 L CB -0.633 41.438 42.059 0.019 0.000 0.914 88 L HN 0.422 nan 8.230 nan 0.000 0.439 89 R N -1.155 119.405 120.500 0.100 0.000 2.070 89 R HA -0.184 4.173 4.340 0.027 0.000 0.233 89 R C 1.890 178.217 176.300 0.044 0.000 1.137 89 R CA 1.926 58.062 56.100 0.060 0.000 0.945 89 R CB -0.424 29.918 30.300 0.071 0.000 0.845 89 R HN 0.330 nan 8.270 nan 0.000 0.430 90 F N 0.555 120.488 119.950 -0.029 0.000 2.802 90 F HA 0.193 4.735 4.527 0.025 0.000 0.302 90 F C 1.457 177.253 175.800 -0.008 0.000 1.211 90 F CA 0.950 58.934 58.000 -0.025 0.000 1.431 90 F CB -0.149 38.826 39.000 -0.042 0.000 1.114 90 F HN 0.389 nan 8.300 nan 0.000 0.567 91 G N 0.354 109.251 108.800 0.162 0.000 2.198 91 G HA2 -0.307 3.669 3.960 0.027 0.000 0.260 91 G HA3 -0.307 3.669 3.960 0.027 0.000 0.260 91 G C 1.081 176.096 174.900 0.192 0.000 1.025 91 G CA 0.440 45.639 45.100 0.166 0.000 0.769 91 G HN 0.473 nan 8.290 nan 0.000 0.507 92 L N -0.868 120.438 121.223 0.139 0.000 2.313 92 L HA 0.303 4.660 4.340 0.027 0.000 0.214 92 L C 1.663 178.628 176.870 0.158 0.000 1.119 92 L CA 1.359 56.226 54.840 0.046 0.000 0.809 92 L CB -0.264 41.765 42.059 -0.051 0.000 0.933 92 L HN 0.657 nan 8.230 nan 0.000 0.449 93 I N -6.406 114.339 120.570 0.292 0.000 3.191 93 I HA 0.575 4.762 4.170 0.027 0.000 0.313 93 I C 0.690 176.973 176.117 0.277 0.000 1.193 93 I CA -0.802 60.736 61.300 0.396 0.000 0.968 93 I CB 1.632 39.697 38.000 0.109 0.000 1.262 93 I HN -0.228 nan 8.210 nan 0.000 0.456 94 G N 0.054 108.901 108.800 0.080 0.000 2.848 94 G HA2 0.239 4.215 3.960 0.027 0.000 0.213 94 G HA3 0.239 4.215 3.960 0.027 0.000 0.213 94 G C -0.242 174.656 174.900 -0.003 0.000 1.101 94 G CA 0.561 45.587 45.100 -0.124 0.000 0.778 94 G HN 0.723 nan 8.290 nan 0.000 0.536 98 K N 1.260 121.584 120.400 -0.127 0.000 2.057 98 K HA 0.029 4.365 4.320 0.027 0.000 0.206 98 K C 1.290 177.231 176.600 -1.098 0.000 1.050 98 K CA 1.368 57.305 56.287 -0.583 0.000 0.935 98 K CB -0.381 31.812 32.500 -0.512 0.000 0.715 98 K HN 0.481 nan 8.250 nan 0.000 0.439 99 W N 0.857 121.960 121.300 -0.329 0.000 2.402 99 W HA -0.080 4.598 4.660 0.029 0.000 0.286 99 W C 2.140 178.878 176.519 0.364 0.000 1.221 99 W CA 0.226 57.641 57.345 0.117 0.000 1.257 99 W CB -0.736 28.915 29.460 0.317 0.000 1.120 99 W HN -0.218 nan 8.180 nan 0.000 0.551 100 V N 0.659 120.845 119.914 0.453 0.000 2.343 100 V HA -0.306 3.831 4.120 0.027 0.000 0.247 100 V C 2.378 178.602 176.094 0.215 0.000 1.051 100 V CA 2.055 64.619 62.300 0.441 0.000 1.036 100 V CB -1.349 30.639 31.823 0.275 0.000 0.654 100 V HN 0.205 nan 8.190 nan 0.000 0.451 101 A N -1.051 121.796 122.820 0.045 0.000 1.858 101 A HA -0.234 4.102 4.320 0.027 0.000 0.216 101 A C 2.096 179.744 177.584 0.106 0.000 1.190 101 A CA 1.966 53.997 52.037 -0.010 0.000 0.617 101 A CB -0.933 17.983 19.000 -0.140 0.000 0.827 101 A HN 0.617 nan 8.150 nan 0.000 0.443 102 Y N -0.750 119.635 120.300 0.141 0.000 2.193 102 Y HA -0.288 4.278 4.550 0.027 0.000 0.285 102 Y C 2.739 178.618 175.900 -0.036 0.000 1.166 102 Y CA 1.406 59.589 58.100 0.138 0.000 1.181 102 Y CB -0.190 38.483 38.460 0.356 0.000 0.976 102 Y HN 0.311 nan 8.280 nan 0.000 0.520 103 R N 0.902 121.533 120.500 0.217 0.000 2.092 103 R HA -0.101 4.256 4.340 0.027 0.000 0.231 103 R C 0.133 176.354 176.300 -0.131 0.000 1.119 103 R CA 0.954 56.984 56.100 -0.117 0.000 0.970 103 R CB -0.194 29.911 30.300 -0.325 0.000 0.864 103 R HN 0.195 nan 8.270 nan 0.000 0.440 107 N N 1.771 120.387 118.700 -0.140 0.000 2.573 107 N HA -0.023 4.733 4.740 0.027 0.000 0.187 107 N C 1.523 176.996 175.510 -0.061 0.000 1.107 107 N CA 1.485 54.480 53.050 -0.092 0.000 0.918 107 N CB 0.228 38.674 38.487 -0.069 0.000 0.966 107 N HN 0.568 nan 8.380 nan 0.000 0.448 108 I N -2.887 117.654 120.570 -0.048 0.000 4.154 108 I HA 0.160 4.346 4.170 0.027 0.000 0.334 108 I C 1.604 177.674 176.117 -0.078 0.000 1.371 108 I CA -0.013 61.291 61.300 0.006 0.000 1.110 108 I CB -0.190 37.860 38.000 0.084 0.000 1.085 108 I HN -0.208 nan 8.210 nan 0.000 0.398 109 T N -0.490 114.009 114.554 -0.093 0.000 2.849 109 T HA -0.177 4.190 4.350 0.027 0.000 0.270 109 T C 1.890 176.507 174.700 -0.140 0.000 1.066 109 T CA 1.665 63.712 62.100 -0.089 0.000 1.130 109 T CB -0.790 68.054 68.868 -0.041 0.000 0.864 109 T HN 0.578 nan 8.240 nan 0.000 0.481 110 S N 0.668 116.234 115.700 -0.223 0.000 2.595 110 S HA -0.084 4.402 4.470 0.027 0.000 0.235 110 S C 1.351 175.729 174.600 -0.369 0.000 0.974 110 S CA 0.191 58.236 58.200 -0.258 0.000 0.942 110 S CB -0.708 62.307 63.200 -0.309 0.000 0.766 110 S HN 0.688 nan 8.310 nan 0.000 0.536 111 H N 0.215 119.197 119.070 -0.147 0.000 2.652 111 H HA 0.272 4.844 4.556 0.027 0.000 0.274 111 H C 1.277 176.243 175.328 -0.602 0.000 1.021 111 H CA 0.392 56.220 56.048 -0.367 0.000 1.187 111 H CB -0.260 29.362 29.762 -0.233 0.000 1.505 111 H HN 0.372 nan 8.280 nan 0.000 0.530 112 T N 1.834 116.228 114.554 -0.267 0.000 3.093 112 T HA -0.156 4.210 4.350 0.027 0.000 0.270 112 T C 1.521 176.092 174.700 -0.215 0.000 1.170 112 T CA 0.886 62.864 62.100 -0.203 0.000 1.072 112 T CB -0.576 68.235 68.868 -0.095 0.000 0.863 112 T HN 0.580 nan 8.240 nan 0.000 0.562 113 Y N 0.659 120.975 120.300 0.026 0.000 2.516 113 Y HA 0.227 4.794 4.550 0.027 0.000 0.291 113 Y C 0.893 176.803 175.900 0.018 0.000 1.131 113 Y CA -0.786 57.324 58.100 0.017 0.000 1.281 113 Y CB -0.428 38.041 38.460 0.015 0.000 1.013 113 Y HN 0.089 nan 8.280 nan 0.000 0.554 114 D N 1.695 121.886 120.400 -0.348 0.000 2.325 114 D HA -0.035 4.621 4.640 0.027 0.000 0.251 114 D C 0.562 176.811 176.300 -0.084 0.000 1.196 114 D CA 0.024 53.943 54.000 -0.134 0.000 0.866 114 D CB 1.124 41.799 40.800 -0.207 0.000 1.101 114 D HN 0.278 nan 8.370 nan 0.000 0.476 115 Q N 3.233 123.020 119.800 -0.022 0.000 2.135 115 Q HA -0.187 4.169 4.340 0.027 0.000 0.204 115 Q C 1.512 177.496 176.000 -0.026 0.000 0.981 115 Q CA 1.276 57.068 55.803 -0.018 0.000 0.856 115 Q CB 0.029 28.766 28.738 -0.003 0.000 0.902 115 Q HN 0.704 nan 8.270 nan 0.000 0.425 116 E N 0.726 120.908 120.200 -0.029 0.000 2.023 116 E HA -0.181 4.186 4.350 0.027 0.000 0.196 116 E C 2.014 178.590 176.600 -0.040 0.000 1.003 116 E CA 1.060 57.443 56.400 -0.028 0.000 0.809 116 E CB 0.019 29.701 29.700 -0.031 0.000 0.755 116 E HN 0.289 nan 8.360 nan 0.000 0.449 117 K N 0.481 120.844 120.400 -0.063 0.000 2.113 117 K HA -0.125 4.211 4.320 0.027 0.000 0.208 117 K C 1.196 177.756 176.600 -0.066 0.000 1.047 117 K CA 0.710 56.952 56.287 -0.075 0.000 0.928 117 K CB -0.195 32.240 32.500 -0.109 0.000 0.716 117 K HN 0.054 nan 8.250 nan 0.000 0.446 121 V N -0.212 119.640 119.914 -0.104 0.000 2.323 121 V HA -0.189 3.947 4.120 0.027 0.000 0.244 121 V C 2.184 178.120 176.094 -0.264 0.000 1.041 121 V CA 2.358 64.526 62.300 -0.219 0.000 1.025 121 V CB -0.892 30.786 31.823 -0.242 0.000 0.656 121 V HN 0.624 nan 8.190 nan 0.000 0.451 122 Y N 1.407 121.583 120.300 -0.206 0.000 2.207 122 Y HA -0.264 4.302 4.550 0.027 0.000 0.287 122 Y C 2.379 178.185 175.900 -0.157 0.000 1.156 122 Y CA 1.360 59.350 58.100 -0.183 0.000 1.182 122 Y CB -0.450 37.935 38.460 -0.124 0.000 0.979 122 Y HN 0.180 nan 8.280 nan 0.000 0.521 123 A N -0.322 122.443 122.820 -0.091 0.000 1.972 123 A HA -0.233 4.103 4.320 0.027 0.000 0.219 123 A C 1.989 179.470 177.584 -0.171 0.000 1.169 123 A CA 1.842 53.826 52.037 -0.088 0.000 0.635 123 A CB -0.554 18.426 19.000 -0.033 0.000 0.810 123 A HN 0.650 nan 8.150 nan 0.000 0.446 124 Q N -0.813 118.858 119.800 -0.215 0.000 2.444 124 Q HA 0.233 4.589 4.340 0.027 0.000 0.206 124 Q C 1.526 177.382 176.000 -0.241 0.000 0.948 124 Q CA 0.105 55.798 55.803 -0.183 0.000 0.946 124 Q CB -0.021 28.616 28.738 -0.168 0.000 1.027 124 Q HN 0.725 nan 8.270 nan 0.000 0.513 125 I N 0.596 120.924 120.570 -0.404 0.000 2.353 125 I HA -0.240 3.946 4.170 0.027 0.000 0.248 125 I C 1.689 177.702 176.117 -0.173 0.000 1.119 125 I CA 0.863 61.946 61.300 -0.362 0.000 1.417 125 I CB -0.085 37.571 38.000 -0.574 0.000 1.078 125 I HN 0.199 nan 8.210 nan 0.000 0.421 126 D N 0.843 121.119 120.400 -0.207 0.000 2.123 126 D HA -0.244 4.412 4.640 0.027 0.000 0.196 126 D C 1.673 177.948 176.300 -0.041 0.000 0.992 126 D CA 1.637 55.571 54.000 -0.111 0.000 0.833 126 D CB -0.144 40.597 40.800 -0.099 0.000 0.954 126 D HN 0.343 nan 8.370 nan 0.000 0.455 127 D N -0.578 119.810 120.400 -0.020 0.000 2.084 127 D HA -0.185 4.471 4.640 0.027 0.000 0.196 127 D C 1.997 178.317 176.300 0.033 0.000 0.985 127 D CA 0.590 54.608 54.000 0.030 0.000 0.826 127 D CB -0.386 40.457 40.800 0.072 0.000 0.978 127 D HN 0.052 nan 8.370 nan 0.000 0.456 128 F N 1.106 120.983 119.950 -0.122 0.000 2.063 128 F HA -0.248 4.295 4.527 0.026 0.000 0.298 128 F C 2.013 177.745 175.800 -0.112 0.000 1.105 128 F CA 1.557 59.358 58.000 -0.331 0.000 1.215 128 F CB -0.645 38.056 39.000 -0.498 0.000 0.972 128 F HN 0.055 nan 8.300 nan 0.000 0.483 129 L N -0.337 120.799 121.223 -0.145 0.000 2.129 129 L HA -0.289 4.067 4.340 0.027 0.000 0.212 129 L C 2.485 179.397 176.870 0.070 0.000 1.087 129 L CA 1.390 56.207 54.840 -0.039 0.000 0.757 129 L CB -0.699 41.353 42.059 -0.012 0.000 0.896 129 L HN 0.259 nan 8.230 nan 0.000 0.434 130 I N -0.625 119.953 120.570 0.013 0.000 2.072 130 I HA -0.259 3.927 4.170 0.027 0.000 0.235 130 I C 2.634 178.799 176.117 0.080 0.000 1.058 130 I CA 1.205 62.543 61.300 0.064 0.000 1.320 130 I CB -0.485 37.543 38.000 0.047 0.000 1.047 130 I HN 0.263 nan 8.210 nan 0.000 0.397 131 E N 1.146 121.375 120.200 0.049 0.000 2.065 131 E HA -0.258 4.108 4.350 0.027 0.000 0.201 131 E C 2.261 179.012 176.600 0.252 0.000 1.016 131 E CA 2.059 58.571 56.400 0.187 0.000 0.818 131 E CB -0.802 29.010 29.700 0.186 0.000 0.749 131 E HN 0.595 nan 8.360 nan 0.000 0.453 132 S N 0.730 116.407 115.700 -0.039 0.000 2.383 132 S HA -0.166 4.320 4.470 0.027 0.000 0.229 132 S C 2.256 176.852 174.600 -0.007 0.000 1.030 132 S CA 1.706 59.946 58.200 0.067 0.000 1.002 132 S CB -0.335 62.738 63.200 -0.211 0.000 0.829 132 S HN 0.189 nan 8.310 nan 0.000 0.467 133 S N 0.672 116.340 115.700 -0.055 0.000 2.359 133 S HA -0.128 4.358 4.470 0.027 0.000 0.224 133 S C 1.477 176.003 174.600 -0.123 0.000 1.035 133 S CA 1.420 59.429 58.200 -0.319 0.000 1.018 133 S CB -0.826 62.336 63.200 -0.062 0.000 0.876 133 S HN 0.626 nan 8.310 nan 0.000 0.448 134 F N 2.046 121.963 119.950 -0.055 0.000 2.075 134 F HA -0.049 4.494 4.527 0.026 0.000 0.297 134 F C 1.918 177.713 175.800 -0.009 0.000 1.113 134 F CA 1.670 59.664 58.000 -0.010 0.000 1.218 134 F CB -0.884 38.149 39.000 0.054 0.000 0.984 134 F HN 0.308 nan 8.300 nan 0.000 0.472 135 L N 0.579 121.854 121.223 0.087 0.000 1.997 135 L HA -0.257 4.099 4.340 0.027 0.000 0.216 135 L C 2.313 179.071 176.870 -0.185 0.000 1.074 135 L CA 2.049 56.874 54.840 -0.025 0.000 0.763 135 L CB -1.239 40.923 42.059 0.171 0.000 0.890 135 L HN 0.391 nan 8.230 nan 0.000 0.434 136 L N -0.961 120.162 121.223 -0.167 0.000 2.083 136 L HA -0.244 4.112 4.340 0.027 0.000 0.209 136 L C 2.552 179.281 176.870 -0.235 0.000 1.083 136 L CA 1.662 56.385 54.840 -0.196 0.000 0.752 136 L CB -0.289 41.612 42.059 -0.263 0.000 0.899 136 L HN 0.475 nan 8.230 nan 0.000 0.433 137 E N -0.787 119.238 120.200 -0.292 0.000 2.058 137 E HA -0.275 4.091 4.350 0.027 0.000 0.194 137 E C 2.187 178.614 176.600 -0.288 0.000 0.997 137 E CA 1.288 57.525 56.400 -0.272 0.000 0.801 137 E CB 0.032 29.553 29.700 -0.298 0.000 0.746 137 E HN 0.494 nan 8.360 nan 0.000 0.450 138 Q N 0.393 119.939 119.800 -0.423 0.000 2.045 138 Q HA -0.186 4.171 4.340 0.027 0.000 0.206 138 Q C 2.469 178.346 176.000 -0.205 0.000 0.991 138 Q CA 1.256 56.848 55.803 -0.352 0.000 0.851 138 Q CB -0.581 27.897 28.738 -0.434 0.000 0.911 138 Q HN 0.375 nan 8.270 nan 0.000 0.418 139 L N 0.088 121.199 121.223 -0.188 0.000 2.042 139 L HA -0.212 4.145 4.340 0.027 0.000 0.210 139 L C 2.644 179.448 176.870 -0.111 0.000 1.076 139 L CA 1.228 55.989 54.840 -0.132 0.000 0.749 139 L CB -0.450 41.538 42.059 -0.119 0.000 0.893 139 L HN 0.211 nan 8.230 nan 0.000 0.432 140 R N -0.297 120.131 120.500 -0.120 0.000 2.119 140 R HA -0.161 4.196 4.340 0.027 0.000 0.246 140 R C 1.113 177.366 176.300 -0.079 0.000 1.146 140 R CA 1.158 57.202 56.100 -0.094 0.000 0.962 140 R CB -0.238 30.003 30.300 -0.098 0.000 0.863 140 R HN 0.527 nan 8.270 nan 0.000 0.442 141 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 141 Q HA 0.000 4.356 4.340 0.027 0.000 0.214 141 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 141 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481