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 1idr_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.940 174.900 0.066 0.000 0.946 2 G CA 0.000 45.140 45.100 0.067 0.000 0.502 3 L N -0.092 121.168 121.223 0.063 0.000 2.079 3 L HA 0.089 4.429 4.340 0.000 0.000 0.210 3 L C 2.473 179.363 176.870 0.033 0.000 1.081 3 L CA 2.393 57.263 54.840 0.051 0.000 0.752 3 L CB -0.580 41.497 42.059 0.029 0.000 0.896 3 L HN 0.528 nan 8.230 nan 0.000 0.433 4 L N -1.131 120.107 121.223 0.024 0.000 2.046 4 L HA -0.140 4.200 4.340 0.000 0.000 0.208 4 L C 2.478 179.359 176.870 0.017 0.000 1.077 4 L CA 1.984 56.834 54.840 0.017 0.000 0.747 4 L CB -0.844 41.222 42.059 0.012 0.000 0.896 4 L HN 0.298 nan 8.230 nan 0.000 0.432 5 S N -0.729 114.983 115.700 0.020 0.000 2.383 5 S HA -0.099 4.371 4.470 0.000 0.000 0.227 5 S C 1.987 176.599 174.600 0.019 0.000 1.026 5 S CA 0.921 59.131 58.200 0.017 0.000 0.981 5 S CB -0.200 63.010 63.200 0.017 0.000 0.818 5 S HN 0.435 nan 8.310 nan 0.000 0.472 6 R N 0.765 121.281 120.500 0.027 0.000 2.073 6 R HA 0.038 4.378 4.340 0.000 0.000 0.234 6 R C 2.227 178.540 176.300 0.021 0.000 1.134 6 R CA 1.026 57.142 56.100 0.027 0.000 0.952 6 R CB -0.581 29.744 30.300 0.042 0.000 0.850 6 R HN 0.352 nan 8.270 nan 0.000 0.433 7 L N 0.547 121.782 121.223 0.021 0.000 2.079 7 L HA -0.183 4.157 4.340 0.000 0.000 0.210 7 L C 2.456 179.333 176.870 0.011 0.000 1.081 7 L CA 1.364 56.213 54.840 0.015 0.000 0.752 7 L CB -0.359 41.708 42.059 0.013 0.000 0.896 7 L HN 0.203 nan 8.230 nan 0.000 0.433 8 R N 0.166 120.672 120.500 0.011 0.000 2.237 8 R HA -0.119 4.221 4.340 0.000 0.000 0.219 8 R C 1.645 177.950 176.300 0.008 0.000 1.080 8 R CA 0.749 56.854 56.100 0.008 0.000 0.995 8 R CB -0.163 30.141 30.300 0.008 0.000 0.875 8 R HN 0.382 nan 8.270 nan 0.000 0.462 9 K N 0.314 120.719 120.400 0.009 0.000 2.404 9 K HA 0.128 4.448 4.320 0.000 0.000 0.194 9 K C 0.183 176.787 176.600 0.007 0.000 1.023 9 K CA -0.103 56.189 56.287 0.007 0.000 1.094 9 K CB 0.312 32.817 32.500 0.008 0.000 0.841 9 K HN 0.031 nan 8.250 nan 0.000 0.523 10 R N 1.239 121.743 120.500 0.008 0.000 3.776 10 R HA -0.151 4.189 4.340 0.000 0.000 0.312 10 R C -1.116 175.189 176.300 0.008 0.000 1.181 10 R CA 0.581 56.685 56.100 0.007 0.000 0.836 10 R CB -1.690 28.613 30.300 0.005 0.000 1.324 10 R HN 0.387 nan 8.270 nan 0.000 0.501 11 E N 1.263 121.470 120.200 0.010 0.000 2.354 11 E HA 0.170 4.520 4.350 0.000 0.000 0.269 11 E C -2.016 174.593 176.600 0.014 0.000 1.036 11 E CA -1.694 54.714 56.400 0.012 0.000 0.876 11 E CB 0.563 30.272 29.700 0.015 0.000 1.009 11 E HN 0.025 nan 8.360 nan 0.000 0.416 12 P HA 0.093 nan 4.420 nan 0.000 0.275 12 P C -0.293 177.019 177.300 0.021 0.000 1.228 12 P CA -0.129 62.979 63.100 0.013 0.000 0.786 12 P CB 0.488 32.193 31.700 0.010 0.000 0.927 13 I N 1.489 122.071 120.570 0.020 0.000 2.581 13 I HA -0.027 4.143 4.170 0.000 0.000 0.285 13 I C 1.287 177.425 176.117 0.035 0.000 1.129 13 I CA 0.223 61.540 61.300 0.028 0.000 1.397 13 I CB -0.055 37.956 38.000 0.017 0.000 1.399 13 I HN 0.439 nan 8.210 nan 0.000 0.537 14 S N 6.215 121.950 115.700 0.060 0.000 2.624 14 S HA 0.320 4.790 4.470 0.000 0.000 0.263 14 S C 1.212 175.854 174.600 0.070 0.000 1.287 14 S CA -0.733 57.509 58.200 0.070 0.000 0.990 14 S CB 1.439 64.702 63.200 0.106 0.000 0.950 14 S HN 0.541 nan 8.310 nan 0.000 0.561 15 I N 0.299 120.905 120.570 0.060 0.000 2.163 15 I HA -0.188 3.982 4.170 0.000 0.000 0.243 15 I C 2.340 178.499 176.117 0.070 0.000 1.085 15 I CA 1.954 63.279 61.300 0.041 0.000 1.347 15 I CB -0.573 37.438 38.000 0.019 0.000 1.044 15 I HN 0.845 nan 8.210 nan 0.000 0.408 16 Y N 2.041 122.331 120.300 -0.016 0.000 2.069 16 Y HA -0.396 4.154 4.550 0.000 0.000 0.278 16 Y C 2.233 178.137 175.900 0.006 0.000 1.175 16 Y CA 2.212 60.311 58.100 -0.001 0.000 1.134 16 Y CB -0.388 38.080 38.460 0.013 0.000 0.965 16 Y HN 0.200 nan 8.280 nan 0.000 0.498 17 D N -0.129 120.292 120.400 0.034 0.000 2.149 17 D HA -0.141 4.500 4.640 0.000 0.000 0.201 17 D C 2.115 178.359 176.300 -0.093 0.000 0.972 17 D CA 1.224 55.172 54.000 -0.085 0.000 0.835 17 D CB -0.261 40.575 40.800 0.061 0.000 0.966 17 D HN 0.359 nan 8.370 nan 0.000 0.476 18 K N 0.602 120.977 120.400 -0.041 0.000 2.074 18 K HA -0.125 4.195 4.320 0.000 0.000 0.209 18 K C 1.952 178.512 176.600 -0.066 0.000 1.048 18 K CA 1.119 57.382 56.287 -0.040 0.000 0.926 18 K CB -0.076 32.412 32.500 -0.021 0.000 0.713 18 K HN 0.282 nan 8.250 nan 0.000 0.444 19 I N -4.486 116.029 120.570 -0.092 0.000 3.875 19 I HA 0.354 4.524 4.170 0.000 0.000 0.329 19 I C 0.776 176.819 176.117 -0.123 0.000 1.295 19 I CA 0.347 61.588 61.300 -0.097 0.000 1.129 19 I CB 0.762 38.706 38.000 -0.094 0.000 1.008 19 I HN 0.233 nan 8.210 nan 0.000 0.413 20 G N 0.627 109.331 108.800 -0.160 0.000 2.184 20 G HA2 0.047 4.007 3.960 0.000 0.000 0.206 20 G HA3 0.047 4.007 3.960 0.000 0.000 0.206 20 G C 0.748 175.493 174.900 -0.258 0.000 0.995 20 G CA -0.302 44.702 45.100 -0.160 0.000 0.651 20 G HN 1.331 nan 8.290 nan 0.000 0.511 21 G N -0.117 108.374 108.800 -0.514 0.000 2.601 21 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 21 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 21 G C 0.799 175.410 174.900 -0.482 0.000 1.294 21 G CA 1.240 45.715 45.100 -1.041 0.000 0.912 21 G HN 1.824 nan 8.290 nan 0.000 0.574 22 H N 1.279 120.215 119.070 -0.222 0.000 2.357 22 H HA -0.097 4.459 4.556 0.000 0.000 0.296 22 H C 2.276 177.635 175.328 0.052 0.000 1.108 22 H CA 2.705 58.831 56.048 0.131 0.000 1.273 22 H CB -0.273 29.619 29.762 0.216 0.000 1.367 22 H HN 0.762 nan 8.280 nan 0.000 0.498 23 E N 0.325 120.535 120.200 0.017 0.000 2.107 23 E HA -0.036 4.314 4.350 0.000 0.000 0.191 23 E C 2.515 179.047 176.600 -0.113 0.000 0.982 23 E CA 0.675 57.012 56.400 -0.105 0.000 0.809 23 E CB -0.062 29.693 29.700 0.092 0.000 0.756 23 E HN 0.606 nan 8.360 nan 0.000 0.459 24 A N 1.317 124.083 122.820 -0.090 0.000 1.898 24 A HA -0.146 4.174 4.320 0.000 0.000 0.216 24 A C 2.161 179.707 177.584 -0.064 0.000 1.181 24 A CA 0.970 52.959 52.037 -0.079 0.000 0.620 24 A CB -0.496 18.446 19.000 -0.097 0.000 0.819 24 A HN 0.116 nan 8.150 nan 0.000 0.442 25 I N -0.296 120.241 120.570 -0.055 0.000 2.315 25 I HA -0.239 3.931 4.170 0.000 0.000 0.248 25 I C 2.405 178.540 176.117 0.031 0.000 1.117 25 I CA 1.330 62.641 61.300 0.018 0.000 1.404 25 I CB -0.396 37.672 38.000 0.114 0.000 1.071 25 I HN 0.423 nan 8.210 nan 0.000 0.419 26 E N 0.321 120.486 120.200 -0.058 0.000 2.085 26 E HA -0.211 4.139 4.350 0.000 0.000 0.194 26 E C 2.312 178.921 176.600 0.014 0.000 0.994 26 E CA 1.567 57.942 56.400 -0.042 0.000 0.801 26 E CB -0.148 29.456 29.700 -0.160 0.000 0.743 26 E HN 0.319 nan 8.360 nan 0.000 0.453 27 V N 0.829 120.738 119.914 -0.008 0.000 2.358 27 V HA -0.197 3.923 4.120 0.000 0.000 0.246 27 V C 2.319 178.433 176.094 0.034 0.000 1.047 27 V CA 1.163 63.469 62.300 0.011 0.000 1.035 27 V CB -0.249 31.569 31.823 -0.008 0.000 0.658 27 V HN 0.121 nan 8.190 nan 0.000 0.452 28 V N -0.295 119.633 119.914 0.024 0.000 2.307 28 V HA -0.206 3.914 4.120 0.000 0.000 0.245 28 V C 2.451 178.610 176.094 0.108 0.000 1.045 28 V CA 1.821 64.136 62.300 0.025 0.000 1.024 28 V CB -0.405 31.391 31.823 -0.044 0.000 0.651 28 V HN 0.394 nan 8.190 nan 0.000 0.449 29 V N 0.192 120.209 119.914 0.172 0.000 2.332 29 V HA -0.299 3.821 4.120 0.000 0.000 0.248 29 V C 2.577 178.877 176.094 0.342 0.000 1.055 29 V CA 2.371 64.870 62.300 0.331 0.000 1.038 29 V CB -0.643 31.402 31.823 0.370 0.000 0.651 29 V HN 0.657 nan 8.190 nan 0.000 0.450 30 E N 0.778 121.109 120.200 0.218 0.000 2.058 30 E HA -0.282 4.068 4.350 0.000 0.000 0.194 30 E C 1.834 178.516 176.600 0.137 0.000 0.997 30 E CA 2.085 58.585 56.400 0.167 0.000 0.801 30 E CB -0.461 29.295 29.700 0.093 0.000 0.746 30 E HN 0.652 nan 8.360 nan 0.000 0.450 31 D N -1.206 119.261 120.400 0.111 0.000 2.117 31 D HA -0.159 4.481 4.640 0.000 0.000 0.198 31 D C 1.701 178.053 176.300 0.086 0.000 0.982 31 D CA 1.008 55.052 54.000 0.073 0.000 0.828 31 D CB -0.412 40.419 40.800 0.052 0.000 0.967 31 D HN 0.263 nan 8.370 nan 0.000 0.464 32 F N 0.503 120.413 119.950 -0.067 0.000 2.063 32 F HA -0.279 4.248 4.527 0.000 0.000 0.298 32 F C 1.776 177.439 175.800 -0.230 0.000 1.109 32 F CA 1.688 59.590 58.000 -0.163 0.000 1.212 32 F CB -1.075 37.797 39.000 -0.213 0.000 0.973 32 F HN 0.107 nan 8.300 nan 0.000 0.480 33 Y N -0.818 119.345 120.300 -0.228 0.000 2.439 33 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 33 Y C 2.383 178.092 175.900 -0.318 0.000 1.130 33 Y CA 0.854 58.691 58.100 -0.438 0.000 1.254 33 Y CB -0.407 37.860 38.460 -0.321 0.000 1.000 33 Y HN -0.078 nan 8.280 nan 0.000 0.554 34 V N 0.381 120.258 119.914 -0.060 0.000 2.255 34 V HA -0.355 3.765 4.120 0.000 0.000 0.247 34 V C 2.160 178.155 176.094 -0.165 0.000 1.051 34 V CA 2.142 64.392 62.300 -0.084 0.000 1.018 34 V CB -0.552 31.244 31.823 -0.043 0.000 0.641 34 V HN 0.370 nan 8.190 nan 0.000 0.445 35 R N -0.480 119.885 120.500 -0.225 0.000 2.092 35 R HA -0.094 4.246 4.340 0.000 0.000 0.231 35 R C 2.224 178.172 176.300 -0.588 0.000 1.119 35 R CA 1.274 57.142 56.100 -0.387 0.000 0.970 35 R CB -0.656 29.416 30.300 -0.381 0.000 0.864 35 R HN 0.395 nan 8.270 nan 0.000 0.440 36 V N 1.795 121.394 119.914 -0.526 0.000 2.237 36 V HA -0.218 3.902 4.120 0.000 0.000 0.245 36 V C 2.286 178.236 176.094 -0.240 0.000 1.046 36 V CA 1.724 63.780 62.300 -0.407 0.000 1.007 36 V CB -0.439 31.030 31.823 -0.589 0.000 0.638 36 V HN 0.273 nan 8.190 nan 0.000 0.445 37 L N 0.290 121.362 121.223 -0.251 0.000 2.261 37 L HA -0.167 4.173 4.340 0.000 0.000 0.216 37 L C 2.389 179.214 176.870 -0.075 0.000 1.114 37 L CA 1.369 56.128 54.840 -0.135 0.000 0.777 37 L CB -0.729 41.247 42.059 -0.139 0.000 0.910 37 L HN 0.384 nan 8.230 nan 0.000 0.440 38 A N -1.596 121.155 122.820 -0.114 0.000 2.208 38 A HA -0.066 4.254 4.320 0.000 0.000 0.209 38 A C 0.801 178.364 177.584 -0.035 0.000 1.161 38 A CA 0.151 52.144 52.037 -0.073 0.000 0.782 38 A CB -0.213 18.732 19.000 -0.093 0.000 0.816 38 A HN 0.237 nan 8.150 nan 0.000 0.477 39 D N 0.350 120.737 120.400 -0.022 0.000 2.347 39 D HA 0.159 4.799 4.640 0.000 0.000 0.235 39 D C -0.210 176.161 176.300 0.118 0.000 1.149 39 D CA -0.323 53.726 54.000 0.083 0.000 0.850 39 D CB 0.667 41.595 40.800 0.213 0.000 1.061 39 D HN 0.062 nan 8.370 nan 0.000 0.487 40 D N 2.688 123.148 120.400 0.101 0.000 2.221 40 D HA -0.182 4.458 4.640 0.000 0.000 0.204 40 D C 1.504 177.881 176.300 0.128 0.000 0.982 40 D CA 1.073 55.129 54.000 0.093 0.000 0.857 40 D CB 0.262 41.104 40.800 0.069 0.000 0.934 40 D HN 0.653 nan 8.370 nan 0.000 0.475 41 Q N -0.552 119.359 119.800 0.186 0.000 2.436 41 Q HA 0.051 4.391 4.340 0.000 0.000 0.209 41 Q C 1.864 178.069 176.000 0.341 0.000 0.965 41 Q CA 0.515 56.475 55.803 0.262 0.000 0.910 41 Q CB 0.395 29.330 28.738 0.328 0.000 0.980 41 Q HN 0.355 nan 8.270 nan 0.000 0.491 42 L N -1.254 120.162 121.223 0.320 0.000 2.685 42 L HA 0.116 4.457 4.340 0.000 0.000 0.235 42 L C 2.261 179.408 176.870 0.462 0.000 1.070 42 L CA 0.007 55.119 54.840 0.455 0.000 0.888 42 L CB 0.003 42.316 42.059 0.423 0.000 1.203 42 L HN 0.025 nan 8.230 nan 0.000 0.499 43 S N 0.810 116.676 115.700 0.277 0.000 2.365 43 S HA -0.251 4.219 4.470 0.000 0.000 0.225 43 S C 2.139 176.881 174.600 0.235 0.000 1.039 43 S CA 1.762 60.114 58.200 0.253 0.000 1.033 43 S CB -0.074 63.195 63.200 0.115 0.000 0.887 43 S HN 0.453 nan 8.310 nan 0.000 0.447 44 A N -0.060 122.787 122.820 0.045 0.000 2.024 44 A HA -0.006 4.314 4.320 0.000 0.000 0.220 44 A C 1.810 179.298 177.584 -0.160 0.000 1.164 44 A CA 1.299 53.281 52.037 -0.092 0.000 0.643 44 A CB -0.963 17.913 19.000 -0.206 0.000 0.806 44 A HN 0.640 nan 8.150 nan 0.000 0.451 45 F N -1.443 118.455 119.950 -0.088 0.000 2.269 45 F HA -0.123 4.404 4.527 0.000 0.000 0.301 45 F C 1.185 176.685 175.800 -0.499 0.000 1.082 45 F CA 0.902 58.687 58.000 -0.358 0.000 1.360 45 F CB -0.243 38.402 39.000 -0.591 0.000 1.041 45 F HN 0.253 nan 8.300 nan 0.000 0.512 46 F N -0.875 119.156 119.950 0.134 0.000 2.645 46 F HA 0.182 4.710 4.527 0.000 0.000 0.300 46 F C 1.137 176.943 175.800 0.010 0.000 1.115 46 F CA -0.410 57.625 58.000 0.058 0.000 1.355 46 F CB -0.748 38.270 39.000 0.031 0.000 1.026 46 F HN -0.349 nan 8.300 nan 0.000 0.536 47 S N 0.757 116.511 115.700 0.090 0.000 2.509 47 S HA 0.355 4.825 4.470 0.000 0.000 0.287 47 S C 1.304 175.921 174.600 0.028 0.000 1.248 47 S CA 0.835 59.061 58.200 0.044 0.000 1.089 47 S CB -0.202 62.998 63.200 0.001 0.000 0.900 47 S HN 0.876 nan 8.310 nan 0.000 0.496 48 G N 3.465 112.282 108.800 0.029 0.000 2.162 48 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 48 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 48 G C 0.226 175.135 174.900 0.015 0.000 0.976 48 G CA 0.414 45.522 45.100 0.014 0.000 0.655 48 G HN 1.350 nan 8.290 nan 0.000 0.533 49 T N -1.182 113.395 114.554 0.037 0.000 2.916 49 T HA 0.397 4.747 4.350 0.000 0.000 0.303 49 T C 0.422 175.126 174.700 0.007 0.000 1.025 49 T CA 0.076 62.198 62.100 0.037 0.000 1.142 49 T CB 1.518 70.454 68.868 0.113 0.000 0.947 49 T HN 0.327 nan 8.240 nan 0.000 0.544 50 N N 3.708 122.402 118.700 -0.010 0.000 2.549 50 N HA 0.035 4.775 4.740 0.000 0.000 0.267 50 N C 1.109 176.587 175.510 -0.054 0.000 1.182 50 N CA -0.524 52.510 53.050 -0.026 0.000 1.019 50 N CB -0.118 38.356 38.487 -0.021 0.000 1.380 50 N HN 0.534 nan 8.380 nan 0.000 0.505 51 M N 0.714 120.267 119.600 -0.079 0.000 2.202 51 M HA -0.149 4.331 4.480 0.000 0.000 0.262 51 M C 2.018 178.230 176.300 -0.147 0.000 1.063 51 M CA 0.893 56.094 55.300 -0.165 0.000 1.097 51 M CB -1.360 31.133 32.600 -0.178 0.000 1.382 51 M HN 0.532 nan 8.290 nan 0.000 0.413 52 S N 0.140 115.793 115.700 -0.079 0.000 2.351 52 S HA -0.214 4.256 4.470 0.000 0.000 0.220 52 S C 2.123 176.703 174.600 -0.033 0.000 1.035 52 S CA 1.870 60.043 58.200 -0.046 0.000 1.031 52 S CB -0.142 63.043 63.200 -0.024 0.000 0.928 52 S HN 0.514 nan 8.310 nan 0.000 0.433 53 R N 0.113 120.596 120.500 -0.029 0.000 2.083 53 R HA -0.109 4.231 4.340 0.000 0.000 0.237 53 R C 2.371 178.664 176.300 -0.012 0.000 1.137 53 R CA 1.830 57.922 56.100 -0.013 0.000 0.951 53 R CB -0.774 29.518 30.300 -0.013 0.000 0.851 53 R HN 0.468 nan 8.270 nan 0.000 0.434 54 L N 1.480 122.673 121.223 -0.049 0.000 1.971 54 L HA -0.221 4.119 4.340 0.000 0.000 0.215 54 L C 1.878 178.729 176.870 -0.031 0.000 1.072 54 L CA 2.085 56.890 54.840 -0.059 0.000 0.758 54 L CB -0.553 41.410 42.059 -0.160 0.000 0.889 54 L HN 0.163 nan 8.230 nan 0.000 0.433 55 K N -0.586 119.759 120.400 -0.092 0.000 2.074 55 K HA -0.144 4.176 4.320 0.000 0.000 0.209 55 K C 2.004 178.674 176.600 0.116 0.000 1.048 55 K CA 1.413 57.734 56.287 0.055 0.000 0.926 55 K CB -0.879 31.645 32.500 0.040 0.000 0.713 55 K HN 0.604 nan 8.250 nan 0.000 0.444 56 G N 1.645 110.491 108.800 0.075 0.000 2.421 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 56 G C 1.381 176.360 174.900 0.131 0.000 1.171 56 G CA 0.686 45.843 45.100 0.095 0.000 0.775 56 G HN 0.092 nan 8.290 nan 0.000 0.543 57 K N 0.095 120.572 120.400 0.128 0.000 2.097 57 K HA -0.047 4.273 4.320 0.000 0.000 0.205 57 K C 2.489 179.251 176.600 0.270 0.000 1.050 57 K CA 1.212 57.623 56.287 0.206 0.000 0.938 57 K CB -0.402 32.200 32.500 0.170 0.000 0.718 57 K HN 0.342 nan 8.250 nan 0.000 0.442 58 Q N 1.013 120.914 119.800 0.168 0.000 2.084 58 Q HA -0.083 4.258 4.340 0.000 0.000 0.202 58 Q C 1.997 178.030 176.000 0.054 0.000 0.978 58 Q CA 1.248 57.073 55.803 0.037 0.000 0.844 58 Q CB -0.255 28.590 28.738 0.177 0.000 0.898 58 Q HN 0.025 nan 8.270 nan 0.000 0.426 59 V N 0.856 120.878 119.914 0.181 0.000 2.332 59 V HA -0.286 3.834 4.120 0.000 0.000 0.248 59 V C 2.056 178.289 176.094 0.231 0.000 1.055 59 V CA 2.310 64.741 62.300 0.218 0.000 1.038 59 V CB -0.554 31.373 31.823 0.173 0.000 0.651 59 V HN 0.454 nan 8.190 nan 0.000 0.450 60 E N -0.894 119.452 120.200 0.245 0.000 2.072 60 E HA -0.212 4.138 4.350 0.000 0.000 0.191 60 E C 2.039 178.805 176.600 0.276 0.000 0.985 60 E CA 1.457 58.020 56.400 0.272 0.000 0.801 60 E CB -0.205 29.685 29.700 0.317 0.000 0.750 60 E HN 0.628 nan 8.360 nan 0.000 0.452 61 F N 0.738 120.750 119.950 0.104 0.000 2.060 61 F HA -0.165 4.362 4.527 0.000 0.000 0.295 61 F C 1.925 177.676 175.800 -0.082 0.000 1.120 61 F CA 1.494 59.346 58.000 -0.247 0.000 1.205 61 F CB -0.365 38.260 39.000 -0.625 0.000 0.986 61 F HN -0.067 nan 8.300 nan 0.000 0.470 62 F N 0.190 120.233 119.950 0.154 0.000 2.126 62 F HA -0.267 4.260 4.527 0.000 0.000 0.299 62 F C 2.603 178.392 175.800 -0.018 0.000 1.096 62 F CA 0.643 58.674 58.000 0.051 0.000 1.255 62 F CB -0.829 38.221 39.000 0.083 0.000 0.997 62 F HN 0.123 nan 8.300 nan 0.000 0.479 63 A N 0.123 123.089 122.820 0.244 0.000 1.908 63 A HA -0.166 4.154 4.320 0.000 0.000 0.218 63 A C 2.314 179.863 177.584 -0.058 0.000 1.181 63 A CA 1.815 53.951 52.037 0.164 0.000 0.627 63 A CB -1.151 17.951 19.000 0.170 0.000 0.818 63 A HN 0.352 nan 8.150 nan 0.000 0.445 64 A N -0.260 122.496 122.820 -0.107 0.000 1.872 64 A HA 0.236 4.556 4.320 0.000 0.000 0.214 64 A C 2.510 179.973 177.584 -0.203 0.000 1.187 64 A CA 1.887 53.821 52.037 -0.172 0.000 0.614 64 A CB -1.077 17.834 19.000 -0.147 0.000 0.826 64 A HN 1.108 nan 8.150 nan 0.000 0.442 65 A N -0.328 122.309 122.820 -0.305 0.000 1.978 65 A HA -0.038 4.282 4.320 0.000 0.000 0.220 65 A C 1.821 179.349 177.584 -0.093 0.000 1.170 65 A CA 1.446 53.330 52.037 -0.256 0.000 0.636 65 A CB -0.538 18.279 19.000 -0.306 0.000 0.810 65 A HN 0.471 nan 8.150 nan 0.000 0.448 66 L N -1.314 119.888 121.223 -0.034 0.000 2.629 66 L HA 0.255 4.595 4.340 0.000 0.000 0.230 66 L C 1.483 178.371 176.870 0.030 0.000 1.151 66 L CA 0.436 55.289 54.840 0.021 0.000 0.924 66 L CB -0.282 41.826 42.059 0.081 0.000 1.137 66 L HN 0.583 nan 8.230 nan 0.000 0.457 67 G N -0.193 108.584 108.800 -0.039 0.000 2.157 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.239 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.239 67 G C 0.629 175.457 174.900 -0.120 0.000 0.982 67 G CA -0.198 44.874 45.100 -0.046 0.000 0.650 67 G HN 0.512 nan 8.290 nan 0.000 0.527 68 G N 0.315 108.930 108.800 -0.309 0.000 2.699 68 G HA2 0.478 4.438 3.960 0.000 0.000 0.246 68 G HA3 0.478 4.438 3.960 0.000 0.000 0.246 68 G C -0.121 174.514 174.900 -0.442 0.000 1.219 68 G CA 0.141 44.738 45.100 -0.838 0.000 0.866 68 G HN 0.236 nan 8.290 nan 0.000 0.572 69 P HA 0.073 nan 4.420 nan 0.000 0.230 69 P C 0.309 177.532 177.300 -0.128 0.000 1.168 69 P CA 0.639 63.629 63.100 -0.183 0.000 0.793 69 P CB 0.625 32.260 31.700 -0.109 0.000 0.851 70 E N 1.136 121.252 120.200 -0.140 0.000 2.231 70 E HA 0.377 4.727 4.350 0.000 0.000 0.277 70 E C -2.270 174.307 176.600 -0.039 0.000 0.999 70 E CA -2.272 54.091 56.400 -0.061 0.000 0.827 70 E CB 0.456 30.141 29.700 -0.025 0.000 1.101 70 E HN 0.138 nan 8.360 nan 0.000 0.393 71 P HA -0.022 nan 4.420 nan 0.000 0.274 71 P C -1.178 176.168 177.300 0.076 0.000 1.237 71 P CA -0.253 62.860 63.100 0.021 0.000 0.793 71 P CB 0.268 31.975 31.700 0.011 0.000 0.977 72 Y N 1.152 121.440 120.300 -0.021 0.000 2.377 72 Y HA 0.254 4.804 4.550 0.000 0.000 0.330 72 Y C 1.261 177.188 175.900 0.045 0.000 1.108 72 Y CA 0.343 58.458 58.100 0.026 0.000 1.308 72 Y CB 0.600 39.086 38.460 0.044 0.000 1.216 72 Y HN 0.448 nan 8.280 nan 0.000 0.518 73 T N 1.566 115.835 114.554 -0.475 0.000 3.044 73 T HA 0.395 4.745 4.350 0.000 0.000 0.260 73 T C 0.807 175.148 174.700 -0.599 0.000 1.019 73 T CA 0.136 61.994 62.100 -0.403 0.000 0.921 73 T CB -0.375 68.384 68.868 -0.183 0.000 1.053 73 T HN 0.734 nan 8.240 nan 0.000 0.533 74 G N 1.229 109.240 108.800 -1.316 0.000 2.508 74 G HA2 0.617 4.577 3.960 0.000 0.000 0.278 74 G HA3 0.617 4.577 3.960 0.000 0.000 0.278 74 G C -0.010 174.664 174.900 -0.377 0.000 1.389 74 G CA -0.517 44.118 45.100 -0.774 0.000 1.050 74 G HN 0.640 nan 8.290 nan 0.000 0.522 75 A N -0.091 122.722 122.820 -0.011 0.000 2.322 75 A HA 0.694 5.014 4.320 0.000 0.000 0.269 75 A C -2.122 175.622 177.584 0.267 0.000 1.094 75 A CA -1.055 51.034 52.037 0.087 0.000 0.807 75 A CB 0.313 19.331 19.000 0.030 0.000 1.047 75 A HN 0.449 nan 8.150 nan 0.000 0.487 76 P HA 0.093 nan 4.420 nan 0.000 0.272 76 P C 0.972 178.362 177.300 0.150 0.000 1.223 76 P CA -0.366 62.873 63.100 0.231 0.000 0.784 76 P CB 0.308 32.101 31.700 0.154 0.000 0.923 77 M N 1.297 120.982 119.600 0.141 0.000 2.108 77 M HA -0.163 4.317 4.480 0.000 0.000 0.261 77 M C 1.845 178.272 176.300 0.210 0.000 1.066 77 M CA 1.973 57.364 55.300 0.152 0.000 1.107 77 M CB -1.337 31.316 32.600 0.089 0.000 1.356 77 M HN 0.465 nan 8.290 nan 0.000 0.406 78 K N 0.168 120.644 120.400 0.126 0.000 2.025 78 K HA -0.202 4.118 4.320 0.000 0.000 0.207 78 K C 2.131 178.775 176.600 0.074 0.000 1.049 78 K CA 1.440 57.785 56.287 0.097 0.000 0.933 78 K CB -0.113 32.424 32.500 0.062 0.000 0.714 78 K HN 0.359 nan 8.250 nan 0.000 0.438 79 Q N 0.351 120.182 119.800 0.052 0.000 2.050 79 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 79 Q C 2.030 178.017 176.000 -0.021 0.000 0.980 79 Q CA 1.625 57.440 55.803 0.020 0.000 0.840 79 Q CB -0.016 28.735 28.738 0.022 0.000 0.898 79 Q HN 0.290 nan 8.270 nan 0.000 0.424 80 V N 0.112 119.987 119.914 -0.065 0.000 2.548 80 V HA -0.204 3.917 4.120 0.000 0.000 0.249 80 V C 1.055 176.958 176.094 -0.320 0.000 1.055 80 V CA 2.083 64.261 62.300 -0.203 0.000 1.065 80 V CB -0.322 31.335 31.823 -0.278 0.000 0.681 80 V HN 0.483 nan 8.190 nan 0.000 0.462 81 H N -0.912 118.136 119.070 -0.036 0.000 2.563 81 H HA 0.256 4.812 4.556 0.000 0.000 0.264 81 H C 1.285 176.585 175.328 -0.047 0.000 0.957 81 H CA -0.071 55.941 56.048 -0.060 0.000 1.173 81 H CB 0.099 29.824 29.762 -0.061 0.000 1.420 81 H HN 0.483 nan 8.280 nan 0.000 0.551 82 Q N 0.373 120.201 119.800 0.047 0.000 2.349 82 Q HA 0.114 4.454 4.340 0.000 0.000 0.287 82 Q C 0.803 176.815 176.000 0.020 0.000 1.044 82 Q CA 0.823 56.645 55.803 0.032 0.000 0.918 82 Q CB 0.357 29.107 28.738 0.021 0.000 1.242 82 Q HN 0.661 nan 8.270 nan 0.000 0.405 83 G N 2.942 111.758 108.800 0.027 0.000 2.160 83 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 83 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 83 G C 0.397 175.322 174.900 0.041 0.000 1.008 83 G CA 0.599 45.716 45.100 0.028 0.000 0.724 83 G HN 0.745 nan 8.290 nan 0.000 0.514 84 R N -0.468 120.062 120.500 0.049 0.000 2.404 84 R HA 0.400 4.740 4.340 0.000 0.000 0.237 84 R C 1.877 178.269 176.300 0.152 0.000 0.907 84 R CA 0.371 56.524 56.100 0.089 0.000 1.063 84 R CB 0.510 30.821 30.300 0.019 0.000 1.134 84 R HN 1.210 nan 8.270 nan 0.000 0.529 85 G N 2.349 111.213 108.800 0.106 0.000 2.249 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 85 G C 0.151 175.155 174.900 0.174 0.000 1.036 85 G CA 0.042 45.226 45.100 0.140 0.000 0.824 85 G HN 0.247 nan 8.290 nan 0.000 0.504 86 I N 1.642 122.240 120.570 0.048 0.000 2.618 86 I HA 0.297 4.467 4.170 0.000 0.000 0.284 86 I C 1.504 177.755 176.117 0.223 0.000 1.146 86 I CA 0.675 61.989 61.300 0.024 0.000 1.425 86 I CB 0.713 38.589 38.000 -0.206 0.000 1.383 86 I HN 0.374 nan 8.210 nan 0.000 0.562 87 T N 2.929 117.774 114.554 0.485 0.000 2.910 87 T HA 0.309 4.659 4.350 0.000 0.000 0.279 87 T C 1.027 175.822 174.700 0.158 0.000 0.989 87 T CA -0.920 61.308 62.100 0.212 0.000 0.968 87 T CB 1.270 70.201 68.868 0.104 0.000 1.135 87 T HN 0.379 nan 8.240 nan 0.000 0.562 88 M N 0.029 119.679 119.600 0.085 0.000 2.296 88 M HA -0.014 4.466 4.480 0.000 0.000 0.265 88 M C 2.085 178.462 176.300 0.128 0.000 1.064 88 M CA 1.588 56.937 55.300 0.081 0.000 1.109 88 M CB -1.743 30.871 32.600 0.023 0.000 1.396 88 M HN 0.974 nan 8.290 nan 0.000 0.430 89 H N 0.093 119.155 119.070 -0.013 0.000 2.319 89 H HA -0.167 4.389 4.556 0.000 0.000 0.299 89 H C 1.978 177.305 175.328 -0.002 0.000 1.092 89 H CA 2.245 58.258 56.048 -0.059 0.000 1.302 89 H CB -0.040 29.615 29.762 -0.179 0.000 1.373 89 H HN 0.380 nan 8.280 nan 0.000 0.497 90 H N -1.148 117.974 119.070 0.087 0.000 2.326 90 H HA -0.138 4.418 4.556 0.000 0.000 0.301 90 H C 2.206 177.545 175.328 0.018 0.000 1.081 90 H CA 1.411 57.486 56.048 0.045 0.000 1.334 90 H CB -0.894 28.925 29.762 0.094 0.000 1.385 90 H HN 0.426 nan 8.280 nan 0.000 0.504 91 F N 1.913 121.895 119.950 0.054 0.000 2.126 91 F HA -0.231 4.296 4.527 0.000 0.000 0.299 91 F C 2.530 178.311 175.800 -0.032 0.000 1.096 91 F CA 1.329 59.327 58.000 -0.003 0.000 1.255 91 F CB -0.092 38.893 39.000 -0.025 0.000 0.997 91 F HN -0.038 nan 8.300 nan 0.000 0.479 92 S N 0.687 116.464 115.700 0.129 0.000 2.356 92 S HA -0.181 4.289 4.470 0.000 0.000 0.223 92 S C 1.853 176.352 174.600 -0.168 0.000 1.032 92 S CA 1.319 59.514 58.200 -0.009 0.000 1.005 92 S CB -0.634 62.563 63.200 -0.005 0.000 0.867 92 S HN 0.223 nan 8.310 nan 0.000 0.449 93 L N 1.513 122.593 121.223 -0.238 0.000 2.013 93 L HA -0.107 4.233 4.340 0.000 0.000 0.212 93 L C 2.410 179.054 176.870 -0.375 0.000 1.073 93 L CA 1.406 56.044 54.840 -0.337 0.000 0.753 93 L CB -1.235 40.673 42.059 -0.251 0.000 0.890 93 L HN 0.160 nan 8.230 nan 0.000 0.432 94 V N -0.590 119.229 119.914 -0.158 0.000 2.343 94 V HA -0.301 3.819 4.120 0.000 0.000 0.247 94 V C 2.648 178.720 176.094 -0.037 0.000 1.051 94 V CA 1.648 63.944 62.300 -0.007 0.000 1.036 94 V CB -1.078 30.732 31.823 -0.022 0.000 0.654 94 V HN 0.528 nan 8.190 nan 0.000 0.451 95 A N 0.300 122.965 122.820 -0.258 0.000 1.930 95 A HA -0.044 4.276 4.320 0.000 0.000 0.217 95 A C 2.404 179.894 177.584 -0.157 0.000 1.175 95 A CA 1.765 53.647 52.037 -0.259 0.000 0.627 95 A CB -1.112 17.708 19.000 -0.300 0.000 0.815 95 A HN 0.526 nan 8.150 nan 0.000 0.443 96 G N -1.173 107.521 108.800 -0.177 0.000 2.418 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 96 G C 1.467 176.322 174.900 -0.076 0.000 1.158 96 G CA 1.130 46.134 45.100 -0.160 0.000 0.771 96 G HN 0.625 nan 8.290 nan 0.000 0.545 97 H N -0.338 118.751 119.070 0.031 0.000 2.423 97 H HA 0.007 4.563 4.556 0.000 0.000 0.297 97 H C 2.439 177.850 175.328 0.138 0.000 1.075 97 H CA 1.104 57.207 56.048 0.092 0.000 1.342 97 H CB -0.448 29.373 29.762 0.098 0.000 1.395 97 H HN 0.326 nan 8.280 nan 0.000 0.530 98 L N 0.801 122.115 121.223 0.152 0.000 2.056 98 L HA -0.005 4.335 4.340 0.000 0.000 0.207 98 L C 2.473 179.242 176.870 -0.167 0.000 1.078 98 L CA 1.756 56.464 54.840 -0.221 0.000 0.749 98 L CB -0.851 40.859 42.059 -0.582 0.000 0.901 98 L HN 0.157 nan 8.230 nan 0.000 0.433 99 A N -0.734 122.014 122.820 -0.120 0.000 1.940 99 A HA -0.224 4.096 4.320 0.000 0.000 0.219 99 A C 1.969 179.522 177.584 -0.051 0.000 1.176 99 A CA 1.927 53.905 52.037 -0.099 0.000 0.631 99 A CB -0.826 18.125 19.000 -0.081 0.000 0.814 99 A HN 0.554 nan 8.150 nan 0.000 0.446 100 D N 0.034 120.434 120.400 0.001 0.000 2.144 100 D HA -0.025 4.615 4.640 0.000 0.000 0.200 100 D C 2.217 178.525 176.300 0.013 0.000 0.978 100 D CA 1.461 55.476 54.000 0.025 0.000 0.833 100 D CB -0.410 40.439 40.800 0.083 0.000 0.961 100 D HN 0.436 nan 8.370 nan 0.000 0.470 101 A N 0.579 123.410 122.820 0.018 0.000 1.898 101 A HA -0.080 4.241 4.320 0.000 0.000 0.216 101 A C 2.370 179.930 177.584 -0.040 0.000 1.181 101 A CA 0.763 52.804 52.037 0.006 0.000 0.620 101 A CB -0.702 18.322 19.000 0.040 0.000 0.819 101 A HN 0.183 nan 8.150 nan 0.000 0.442 102 L N -0.775 120.398 121.223 -0.083 0.000 2.093 102 L HA -0.146 4.194 4.340 0.000 0.000 0.208 102 L C 2.768 179.601 176.870 -0.063 0.000 1.085 102 L CA 1.669 56.451 54.840 -0.097 0.000 0.755 102 L CB -0.829 41.146 42.059 -0.140 0.000 0.904 102 L HN 0.321 nan 8.230 nan 0.000 0.435 103 T N -0.073 114.451 114.554 -0.049 0.000 2.708 103 T HA -0.180 4.170 4.350 0.000 0.000 0.266 103 T C 2.007 176.691 174.700 -0.026 0.000 1.037 103 T CA 1.387 63.466 62.100 -0.034 0.000 1.146 103 T CB -0.267 68.586 68.868 -0.024 0.000 0.865 103 T HN 0.443 nan 8.240 nan 0.000 0.435 104 A N 1.201 124.009 122.820 -0.019 0.000 2.024 104 A HA 0.170 4.490 4.320 0.000 0.000 0.220 104 A C 2.403 179.977 177.584 -0.018 0.000 1.164 104 A CA 1.647 53.676 52.037 -0.013 0.000 0.643 104 A CB -0.746 18.251 19.000 -0.005 0.000 0.806 104 A HN 0.512 nan 8.150 nan 0.000 0.451 105 A N -1.967 120.837 122.820 -0.027 0.000 2.238 105 A HA 0.410 4.730 4.320 0.000 0.000 0.208 105 A C 1.795 179.360 177.584 -0.032 0.000 1.177 105 A CA 1.186 53.205 52.037 -0.030 0.000 0.804 105 A CB -0.821 18.154 19.000 -0.041 0.000 0.823 105 A HN 1.858 nan 8.150 nan 0.000 0.482 106 G N -1.438 107.344 108.800 -0.031 0.000 2.141 106 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 106 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 106 G C 0.169 175.047 174.900 -0.036 0.000 0.982 106 G CA 0.079 45.161 45.100 -0.030 0.000 0.662 106 G HN 0.768 nan 8.290 nan 0.000 0.527 107 V N 2.245 122.131 119.914 -0.046 0.000 2.485 107 V HA 0.272 4.392 4.120 0.000 0.000 0.287 107 V C -0.934 175.133 176.094 -0.045 0.000 1.022 107 V CA -0.832 61.437 62.300 -0.052 0.000 1.067 107 V CB 0.753 32.534 31.823 -0.071 0.000 0.967 107 V HN 0.187 nan 8.190 nan 0.000 0.479 108 P HA 0.018 nan 4.420 nan 0.000 0.266 108 P C 0.965 178.243 177.300 -0.037 0.000 1.186 108 P CA 0.369 63.449 63.100 -0.033 0.000 0.767 108 P CB 0.462 32.144 31.700 -0.030 0.000 0.820 109 S N 1.195 116.876 115.700 -0.032 0.000 2.370 109 S HA -0.199 4.271 4.470 0.000 0.000 0.226 109 S C 1.479 176.059 174.600 -0.033 0.000 1.033 109 S CA 1.451 59.631 58.200 -0.033 0.000 1.011 109 S CB -0.547 62.637 63.200 -0.026 0.000 0.852 109 S HN 0.590 nan 8.310 nan 0.000 0.457 110 E N 0.351 120.534 120.200 -0.029 0.000 2.153 110 E HA -0.111 4.239 4.350 0.000 0.000 0.194 110 E C 1.969 178.550 176.600 -0.032 0.000 0.988 110 E CA 1.483 57.867 56.400 -0.027 0.000 0.811 110 E CB -0.247 29.440 29.700 -0.021 0.000 0.746 110 E HN 0.431 nan 8.360 nan 0.000 0.466 111 T N 1.054 115.585 114.554 -0.038 0.000 2.942 111 T HA 0.006 4.356 4.350 0.000 0.000 0.265 111 T C 1.947 176.611 174.700 -0.060 0.000 1.062 111 T CA 0.428 62.502 62.100 -0.044 0.000 1.139 111 T CB -0.031 68.810 68.868 -0.045 0.000 0.883 111 T HN 0.106 nan 8.240 nan 0.000 0.468 112 I N 1.448 121.979 120.570 -0.065 0.000 2.208 112 I HA -0.198 3.972 4.170 0.000 0.000 0.245 112 I C 2.673 178.746 176.117 -0.073 0.000 1.097 112 I CA 1.125 62.375 61.300 -0.083 0.000 1.363 112 I CB -0.766 37.188 38.000 -0.077 0.000 1.051 112 I HN 0.239 nan 8.210 nan 0.000 0.413 113 T N -0.034 114.488 114.554 -0.052 0.000 2.684 113 T HA -0.257 4.093 4.350 0.000 0.000 0.267 113 T C 1.815 176.492 174.700 -0.038 0.000 1.036 113 T CA 1.733 63.809 62.100 -0.040 0.000 1.148 113 T CB -0.259 68.591 68.868 -0.029 0.000 0.863 113 T HN 0.427 nan 8.240 nan 0.000 0.436 114 E N 0.483 120.660 120.200 -0.038 0.000 2.058 114 E HA -0.132 4.218 4.350 0.000 0.000 0.194 114 E C 2.191 178.767 176.600 -0.041 0.000 0.997 114 E CA 1.135 57.515 56.400 -0.032 0.000 0.801 114 E CB -0.248 29.434 29.700 -0.029 0.000 0.746 114 E HN 0.485 nan 8.360 nan 0.000 0.450 115 I N 0.897 121.428 120.570 -0.065 0.000 2.151 115 I HA -0.333 3.837 4.170 0.000 0.000 0.243 115 I C 2.468 178.535 176.117 -0.083 0.000 1.080 115 I CA 1.111 62.354 61.300 -0.095 0.000 1.339 115 I CB -0.357 37.550 38.000 -0.155 0.000 1.039 115 I HN 0.234 nan 8.210 nan 0.000 0.409 116 L N 0.492 121.669 121.223 -0.078 0.000 2.187 116 L HA -0.151 4.189 4.340 0.000 0.000 0.213 116 L C 2.605 179.475 176.870 0.001 0.000 1.100 116 L CA 1.382 56.193 54.840 -0.048 0.000 0.765 116 L CB -1.046 40.984 42.059 -0.047 0.000 0.904 116 L HN 0.345 nan 8.230 nan 0.000 0.437 117 G N -0.787 108.010 108.800 -0.005 0.000 2.448 117 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 117 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 117 G C 1.538 176.452 174.900 0.023 0.000 1.135 117 G CA 0.632 45.738 45.100 0.011 0.000 0.784 117 G HN 0.212 nan 8.290 nan 0.000 0.543 118 V N 1.066 120.990 119.914 0.018 0.000 2.535 118 V HA 0.000 4.120 4.120 0.000 0.000 0.246 118 V C 2.629 178.773 176.094 0.085 0.000 1.045 118 V CA 0.655 62.975 62.300 0.034 0.000 1.058 118 V CB -0.101 31.729 31.823 0.012 0.000 0.689 118 V HN 0.217 nan 8.190 nan 0.000 0.461 119 I N 0.855 121.479 120.570 0.090 0.000 2.233 119 I HA -0.090 4.080 4.170 0.000 0.000 0.243 119 I C 2.765 179.044 176.117 0.270 0.000 1.093 119 I CA 1.677 63.081 61.300 0.173 0.000 1.380 119 I CB -1.682 36.364 38.000 0.078 0.000 1.067 119 I HN 0.267 nan 8.210 nan 0.000 0.413 120 A N 1.786 124.736 122.820 0.217 0.000 1.927 120 A HA -0.164 4.156 4.320 0.000 0.000 0.220 120 A C -0.007 177.648 177.584 0.117 0.000 1.185 120 A CA 1.932 54.129 52.037 0.267 0.000 0.639 120 A CB -2.139 16.951 19.000 0.149 0.000 0.820 120 A HN 0.306 nan 8.150 nan 0.000 0.451 121 P HA -0.046 nan 4.420 nan 0.000 0.228 121 P C 0.978 178.276 177.300 -0.004 0.000 1.151 121 P CA 0.600 63.707 63.100 0.011 0.000 0.770 121 P CB -0.088 31.630 31.700 0.031 0.000 0.786 122 L N -1.624 119.645 121.223 0.076 0.000 2.478 122 L HA 0.025 4.365 4.340 0.000 0.000 0.223 122 L C 2.247 179.044 176.870 -0.121 0.000 1.140 122 L CA 0.498 55.385 54.840 0.080 0.000 0.842 122 L CB -0.821 41.383 42.059 0.242 0.000 0.953 122 L HN -0.027 nan 8.230 nan 0.000 0.452 123 A N 0.501 123.007 122.820 -0.523 0.000 2.024 123 A HA -0.164 4.156 4.320 0.000 0.000 0.220 123 A C 2.338 179.647 177.584 -0.458 0.000 1.164 123 A CA 1.809 53.199 52.037 -1.079 0.000 0.643 123 A CB -0.732 17.356 19.000 -1.519 0.000 0.806 123 A HN 0.335 nan 8.150 nan 0.000 0.451 124 V N -2.185 117.573 119.914 -0.261 0.000 2.490 124 V HA -0.194 3.927 4.120 0.000 0.000 0.250 124 V C 1.666 177.703 176.094 -0.096 0.000 1.061 124 V CA 2.370 64.583 62.300 -0.146 0.000 1.064 124 V CB -0.733 31.039 31.823 -0.086 0.000 0.670 124 V HN 0.384 nan 8.190 nan 0.000 0.461 125 D N 0.484 120.840 120.400 -0.073 0.000 2.183 125 D HA 0.030 4.670 4.640 0.000 0.000 0.205 125 D C 2.247 178.530 176.300 -0.028 0.000 0.962 125 D CA 1.360 55.349 54.000 -0.019 0.000 0.849 125 D CB 0.074 40.892 40.800 0.030 0.000 0.978 125 D HN 0.437 nan 8.370 nan 0.000 0.488 126 V N 0.915 120.766 119.914 -0.106 0.000 2.548 126 V HA -0.064 4.056 4.120 0.000 0.000 0.249 126 V C 1.473 177.501 176.094 -0.109 0.000 1.055 126 V CA 1.469 63.652 62.300 -0.195 0.000 1.065 126 V CB -0.421 31.238 31.823 -0.273 0.000 0.681 126 V HN 0.306 nan 8.190 nan 0.000 0.462 127 T N 0.000 114.486 114.554 -0.113 0.000 3.816 127 T HA 0.000 4.350 4.350 0.000 0.000 0.228 127 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 127 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658