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 2gkn_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKVVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTS 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 3.953 3.960 -0.012 0.000 0.244 2 G C 0.000 174.939 174.900 0.065 0.000 0.946 2 G CA 0.000 45.142 45.100 0.069 0.000 0.502 3 L N 0.349 121.616 121.223 0.073 0.000 2.013 3 L HA 0.020 4.353 4.340 -0.012 0.000 0.212 3 L C 2.721 179.612 176.870 0.035 0.000 1.073 3 L CA 2.178 57.052 54.840 0.056 0.000 0.753 3 L CB -0.851 41.234 42.059 0.043 0.000 0.890 3 L HN 0.565 nan 8.230 nan 0.000 0.432 4 L N -1.249 119.991 121.223 0.028 0.000 2.043 4 L HA -0.267 4.066 4.340 -0.012 0.000 0.212 4 L C 2.704 179.585 176.870 0.019 0.000 1.075 4 L CA 1.775 56.627 54.840 0.020 0.000 0.752 4 L CB -0.712 41.357 42.059 0.017 0.000 0.891 4 L HN 0.419 nan 8.230 nan 0.000 0.432 5 S N -0.539 115.175 115.700 0.022 0.000 2.387 5 S HA -0.120 4.343 4.470 -0.012 0.000 0.226 5 S C 2.062 176.672 174.600 0.018 0.000 1.026 5 S CA 0.886 59.098 58.200 0.019 0.000 0.972 5 S CB -0.021 63.190 63.200 0.019 0.000 0.814 5 S HN 0.326 nan 8.310 nan 0.000 0.477 6 R N 0.486 121.000 120.500 0.023 0.000 2.075 6 R HA 0.068 4.401 4.340 -0.012 0.000 0.232 6 R C 2.311 178.622 176.300 0.017 0.000 1.126 6 R CA 1.402 57.514 56.100 0.022 0.000 0.963 6 R CB -0.500 29.819 30.300 0.031 0.000 0.858 6 R HN 0.389 nan 8.270 nan 0.000 0.435 7 L N 0.397 121.631 121.223 0.017 0.000 2.083 7 L HA -0.168 4.165 4.340 -0.012 0.000 0.209 7 L C 2.386 179.262 176.870 0.010 0.000 1.083 7 L CA 1.391 56.238 54.840 0.013 0.000 0.752 7 L CB -0.333 41.733 42.059 0.012 0.000 0.899 7 L HN 0.180 nan 8.230 nan 0.000 0.433 8 R N -0.036 120.470 120.500 0.010 0.000 2.235 8 R HA -0.055 4.278 4.340 -0.012 0.000 0.213 8 R C 1.448 177.752 176.300 0.007 0.000 1.059 8 R CA 0.521 56.626 56.100 0.008 0.000 0.997 8 R CB 0.019 30.323 30.300 0.008 0.000 0.884 8 R HN 0.304 nan 8.270 nan 0.000 0.462 9 K N 0.540 120.944 120.400 0.008 0.000 2.387 9 K HA 0.124 4.437 4.320 -0.012 0.000 0.198 9 K C 0.061 176.665 176.600 0.006 0.000 1.022 9 K CA -0.082 56.208 56.287 0.006 0.000 1.128 9 K CB 0.451 32.955 32.500 0.007 0.000 0.853 9 K HN 0.069 nan 8.250 nan 0.000 0.523 10 R N 1.358 121.862 120.500 0.006 0.000 3.641 10 R HA -0.169 4.164 4.340 -0.012 0.000 0.286 10 R C -0.862 175.441 176.300 0.006 0.000 1.153 10 R CA 0.709 56.813 56.100 0.005 0.000 0.775 10 R CB -1.781 28.521 30.300 0.004 0.000 1.215 10 R HN 0.394 nan 8.270 nan 0.000 0.474 11 E N 1.678 121.883 120.200 0.008 0.000 2.313 11 E HA 0.170 4.513 4.350 -0.012 0.000 0.276 11 E C -1.787 174.819 176.600 0.010 0.000 1.031 11 E CA -1.731 54.674 56.400 0.008 0.000 0.857 11 E CB 0.645 30.351 29.700 0.010 0.000 1.040 11 E HN 0.040 nan 8.360 nan 0.000 0.408 12 P HA 0.065 nan 4.420 nan 0.000 0.272 12 P C -0.306 177.003 177.300 0.015 0.000 1.223 12 P CA 0.009 63.115 63.100 0.009 0.000 0.784 12 P CB 0.659 32.362 31.700 0.005 0.000 0.923 13 I N 1.559 122.138 120.570 0.015 0.000 2.517 13 I HA -0.015 4.148 4.170 -0.012 0.000 0.285 13 I C 1.411 177.544 176.117 0.027 0.000 1.106 13 I CA 0.101 61.415 61.300 0.023 0.000 1.402 13 I CB 0.215 38.224 38.000 0.014 0.000 1.399 13 I HN 0.395 nan 8.210 nan 0.000 0.535 14 S N 6.041 121.771 115.700 0.049 0.000 2.614 14 S HA 0.336 4.799 4.470 -0.012 0.000 0.265 14 S C 1.218 175.854 174.600 0.059 0.000 1.303 14 S CA -0.749 57.486 58.200 0.058 0.000 1.000 14 S CB 1.323 64.576 63.200 0.089 0.000 0.935 14 S HN 0.527 nan 8.310 nan 0.000 0.551 15 I N 0.113 120.712 120.570 0.049 0.000 2.163 15 I HA -0.189 3.974 4.170 -0.012 0.000 0.243 15 I C 2.340 178.487 176.117 0.051 0.000 1.085 15 I CA 1.868 63.184 61.300 0.027 0.000 1.347 15 I CB -0.626 37.376 38.000 0.003 0.000 1.044 15 I HN 0.812 nan 8.210 nan 0.000 0.408 16 Y N 2.188 122.468 120.300 -0.034 0.000 2.062 16 Y HA -0.414 4.131 4.550 -0.009 0.000 0.276 16 Y C 2.245 178.139 175.900 -0.010 0.000 1.189 16 Y CA 2.220 60.308 58.100 -0.020 0.000 1.130 16 Y CB -0.421 38.036 38.460 -0.004 0.000 0.959 16 Y HN 0.235 nan 8.280 nan 0.000 0.499 17 D N -0.084 120.344 120.400 0.048 0.000 2.097 17 D HA -0.177 4.456 4.640 -0.012 0.000 0.197 17 D C 2.128 178.379 176.300 -0.083 0.000 0.984 17 D CA 2.061 56.037 54.000 -0.041 0.000 0.826 17 D CB -0.364 40.472 40.800 0.061 0.000 0.973 17 D HN 0.649 nan 8.370 nan 0.000 0.460 18 K N 1.178 121.550 120.400 -0.046 0.000 2.217 18 K HA -0.037 4.276 4.320 -0.012 0.000 0.202 18 K C 2.284 178.842 176.600 -0.070 0.000 1.051 18 K CA 0.865 57.124 56.287 -0.048 0.000 0.952 18 K CB -0.400 32.083 32.500 -0.029 0.000 0.736 18 K HN 0.316 nan 8.250 nan 0.000 0.453 19 I N -2.788 117.726 120.570 -0.094 0.000 2.876 19 I HA 0.264 4.427 4.170 -0.012 0.000 0.264 19 I C 0.948 176.987 176.117 -0.130 0.000 1.204 19 I CA 0.739 61.975 61.300 -0.106 0.000 1.485 19 I CB 0.184 38.119 38.000 -0.108 0.000 1.103 19 I HN 0.280 nan 8.210 nan 0.000 0.446 20 G N 0.722 109.412 108.800 -0.183 0.000 2.165 20 G HA2 0.222 4.175 3.960 -0.012 0.000 0.144 20 G HA3 0.222 4.175 3.960 -0.012 0.000 0.144 20 G C 0.563 175.295 174.900 -0.281 0.000 1.049 20 G CA -0.252 44.740 45.100 -0.180 0.000 0.741 20 G HN 1.147 nan 8.290 nan 0.000 0.493 21 G N -0.372 108.083 108.800 -0.575 0.000 2.601 21 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.252 21 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.252 21 G C 0.534 175.106 174.900 -0.546 0.000 1.294 21 G CA 0.986 45.471 45.100 -1.026 0.000 0.912 21 G HN 1.582 nan 8.290 nan 0.000 0.574 22 H N 0.271 119.220 119.070 -0.201 0.000 2.352 22 H HA -0.031 4.518 4.556 -0.011 0.000 0.299 22 H C 2.591 177.941 175.328 0.036 0.000 1.097 22 H CA 2.571 58.681 56.048 0.104 0.000 1.311 22 H CB 0.019 29.896 29.762 0.192 0.000 1.377 22 H HN 0.607 nan 8.280 nan 0.000 0.504 23 E N -0.426 119.853 120.200 0.132 0.000 2.110 23 E HA -0.172 4.171 4.350 -0.012 0.000 0.193 23 E C 2.336 178.941 176.600 0.008 0.000 0.988 23 E CA 0.651 57.101 56.400 0.083 0.000 0.804 23 E CB -0.110 29.624 29.700 0.057 0.000 0.745 23 E HN 0.621 nan 8.360 nan 0.000 0.458 24 A N 1.129 123.920 122.820 -0.048 0.000 1.898 24 A HA -0.150 4.163 4.320 -0.012 0.000 0.216 24 A C 2.131 179.680 177.584 -0.059 0.000 1.181 24 A CA 0.960 52.957 52.037 -0.065 0.000 0.620 24 A CB -0.480 18.455 19.000 -0.109 0.000 0.819 24 A HN 0.128 nan 8.150 nan 0.000 0.442 25 I N -0.493 120.033 120.570 -0.074 0.000 2.252 25 I HA -0.234 3.929 4.170 -0.012 0.000 0.245 25 I C 2.490 178.602 176.117 -0.008 0.000 1.102 25 I CA 1.341 62.613 61.300 -0.045 0.000 1.385 25 I CB -0.414 37.570 38.000 -0.028 0.000 1.064 25 I HN 0.423 nan 8.210 nan 0.000 0.414 26 E N 0.370 120.547 120.200 -0.038 0.000 2.058 26 E HA -0.212 4.131 4.350 -0.012 0.000 0.194 26 E C 2.327 178.964 176.600 0.061 0.000 0.997 26 E CA 1.556 57.972 56.400 0.027 0.000 0.801 26 E CB -0.074 29.663 29.700 0.062 0.000 0.746 26 E HN 0.307 nan 8.360 nan 0.000 0.450 27 V N 0.693 120.630 119.914 0.038 0.000 2.427 27 V HA -0.184 3.929 4.120 -0.012 0.000 0.248 27 V C 2.268 178.386 176.094 0.040 0.000 1.051 27 V CA 1.028 63.350 62.300 0.037 0.000 1.048 27 V CB -0.117 31.717 31.823 0.017 0.000 0.666 27 V HN 0.116 nan 8.190 nan 0.000 0.456 28 V N -0.348 119.581 119.914 0.024 0.000 2.307 28 V HA -0.184 3.929 4.120 -0.012 0.000 0.245 28 V C 2.423 178.572 176.094 0.091 0.000 1.045 28 V CA 1.791 64.099 62.300 0.013 0.000 1.024 28 V CB -0.261 31.524 31.823 -0.064 0.000 0.651 28 V HN 0.399 nan 8.190 nan 0.000 0.449 29 V N -0.123 119.883 119.914 0.154 0.000 2.407 29 V HA -0.262 3.850 4.120 -0.012 0.000 0.248 29 V C 2.504 178.786 176.094 0.314 0.000 1.055 29 V CA 2.175 64.665 62.300 0.317 0.000 1.049 29 V CB -0.588 31.458 31.823 0.372 0.000 0.662 29 V HN 0.561 nan 8.190 nan 0.000 0.455 30 E N 0.480 120.803 120.200 0.205 0.000 2.077 30 E HA -0.237 4.106 4.350 -0.012 0.000 0.193 30 E C 1.880 178.548 176.600 0.112 0.000 0.989 30 E CA 1.621 58.115 56.400 0.157 0.000 0.800 30 E CB -0.326 29.433 29.700 0.100 0.000 0.746 30 E HN 0.667 nan 8.360 nan 0.000 0.452 31 D N -1.114 119.341 120.400 0.093 0.000 2.149 31 D HA -0.161 4.472 4.640 -0.012 0.000 0.201 31 D C 1.718 178.055 176.300 0.062 0.000 0.972 31 D CA 0.736 54.772 54.000 0.059 0.000 0.835 31 D CB -0.302 40.527 40.800 0.048 0.000 0.966 31 D HN 0.223 nan 8.370 nan 0.000 0.476 32 F N 0.416 120.303 119.950 -0.105 0.000 2.065 32 F HA -0.230 4.290 4.527 -0.012 0.000 0.298 32 F C 1.694 177.299 175.800 -0.326 0.000 1.112 32 F CA 1.624 59.488 58.000 -0.227 0.000 1.212 32 F CB -1.008 37.820 39.000 -0.286 0.000 0.975 32 F HN 0.070 nan 8.300 nan 0.000 0.476 33 Y N -0.820 119.297 120.300 -0.304 0.000 2.395 33 Y HA -0.094 4.451 4.550 -0.009 0.000 0.293 33 Y C 2.411 178.115 175.900 -0.326 0.000 1.123 33 Y CA 0.875 58.690 58.100 -0.475 0.000 1.227 33 Y CB -0.440 37.784 38.460 -0.394 0.000 1.012 33 Y HN -0.094 nan 8.280 nan 0.000 0.552 34 V N 0.328 120.198 119.914 -0.074 0.000 2.287 34 V HA -0.343 3.770 4.120 -0.012 0.000 0.248 34 V C 2.203 178.204 176.094 -0.155 0.000 1.053 34 V CA 2.010 64.261 62.300 -0.081 0.000 1.027 34 V CB -0.512 31.288 31.823 -0.038 0.000 0.646 34 V HN 0.368 nan 8.190 nan 0.000 0.447 35 R N -0.462 119.910 120.500 -0.212 0.000 2.070 35 R HA -0.116 4.217 4.340 -0.012 0.000 0.233 35 R C 2.270 178.179 176.300 -0.651 0.000 1.137 35 R CA 1.491 57.370 56.100 -0.367 0.000 0.945 35 R CB -0.748 29.384 30.300 -0.280 0.000 0.845 35 R HN 0.375 nan 8.270 nan 0.000 0.430 36 V N 1.622 121.161 119.914 -0.625 0.000 2.407 36 V HA -0.209 3.904 4.120 -0.012 0.000 0.248 36 V C 2.196 178.144 176.094 -0.244 0.000 1.055 36 V CA 1.639 63.645 62.300 -0.490 0.000 1.049 36 V CB -0.338 31.157 31.823 -0.546 0.000 0.662 36 V HN 0.305 nan 8.190 nan 0.000 0.455 37 L N -0.318 120.774 121.223 -0.218 0.000 2.341 37 L HA 0.070 4.403 4.340 -0.012 0.000 0.214 37 L C 2.333 179.168 176.870 -0.059 0.000 1.115 37 L CA 0.994 55.771 54.840 -0.104 0.000 0.820 37 L CB -0.509 41.482 42.059 -0.113 0.000 0.944 37 L HN 0.332 nan 8.230 nan 0.000 0.452 38 A N -1.385 121.378 122.820 -0.095 0.000 2.251 38 A HA -0.055 4.258 4.320 -0.012 0.000 0.209 38 A C 0.525 178.095 177.584 -0.023 0.000 1.187 38 A CA 0.141 52.147 52.037 -0.053 0.000 0.823 38 A CB -0.278 18.685 19.000 -0.060 0.000 0.846 38 A HN 0.198 nan 8.150 nan 0.000 0.486 39 D N 0.793 121.177 120.400 -0.027 0.000 2.396 39 D HA 0.178 4.811 4.640 -0.012 0.000 0.225 39 D C 0.046 176.414 176.300 0.114 0.000 1.121 39 D CA -0.365 53.676 54.000 0.068 0.000 0.853 39 D CB 0.891 41.765 40.800 0.123 0.000 1.043 39 D HN 0.315 nan 8.370 nan 0.000 0.500 40 D N 2.448 122.914 120.400 0.110 0.000 2.378 40 D HA -0.138 4.495 4.640 -0.012 0.000 0.227 40 D C 0.967 177.358 176.300 0.152 0.000 1.012 40 D CA 0.604 54.670 54.000 0.110 0.000 0.905 40 D CB 0.228 41.075 40.800 0.078 0.000 0.895 40 D HN 0.321 nan 8.370 nan 0.000 0.532 41 Q N -0.424 119.501 119.800 0.209 0.000 2.354 41 Q HA 0.192 4.525 4.340 -0.012 0.000 0.203 41 Q C 1.799 178.039 176.000 0.400 0.000 0.933 41 Q CA 0.455 56.437 55.803 0.299 0.000 0.901 41 Q CB 0.694 29.630 28.738 0.331 0.000 1.007 41 Q HN 0.445 nan 8.270 nan 0.000 0.495 42 L N -0.728 120.711 121.223 0.359 0.000 2.685 42 L HA 0.054 4.387 4.340 -0.012 0.000 0.235 42 L C 2.249 179.424 176.870 0.509 0.000 1.070 42 L CA 0.530 55.668 54.840 0.496 0.000 0.888 42 L CB -0.100 42.178 42.059 0.364 0.000 1.203 42 L HN 0.043 nan 8.230 nan 0.000 0.499 43 S N 1.376 117.257 115.700 0.301 0.000 2.374 43 S HA -0.254 4.209 4.470 -0.012 0.000 0.227 43 S C 2.110 176.854 174.600 0.241 0.000 1.037 43 S CA 1.207 59.560 58.200 0.255 0.000 1.024 43 S CB -0.600 62.675 63.200 0.124 0.000 0.861 43 S HN 0.336 nan 8.310 nan 0.000 0.456 44 A N 0.679 123.557 122.820 0.096 0.000 2.076 44 A HA 0.106 4.419 4.320 -0.012 0.000 0.220 44 A C 1.818 179.319 177.584 -0.138 0.000 1.160 44 A CA 1.152 53.156 52.037 -0.056 0.000 0.653 44 A CB -1.098 17.800 19.000 -0.169 0.000 0.801 44 A HN 0.567 nan 8.150 nan 0.000 0.455 45 F N -1.712 118.192 119.950 -0.076 0.000 2.293 45 F HA -0.061 4.459 4.527 -0.011 0.000 0.300 45 F C 1.246 176.767 175.800 -0.466 0.000 1.086 45 F CA 1.062 58.868 58.000 -0.323 0.000 1.375 45 F CB -0.205 38.484 39.000 -0.518 0.000 1.045 45 F HN 0.249 nan 8.300 nan 0.000 0.516 46 F N -1.650 118.377 119.950 0.129 0.000 2.639 46 F HA 0.166 4.687 4.527 -0.011 0.000 0.302 46 F C 2.036 177.835 175.800 -0.002 0.000 1.097 46 F CA -0.047 57.979 58.000 0.043 0.000 1.294 46 F CB -0.531 38.478 39.000 0.014 0.000 1.027 46 F HN -0.188 nan 8.300 nan 0.000 0.550 47 S N 0.697 116.455 115.700 0.096 0.000 2.374 47 S HA -0.173 4.290 4.470 -0.012 0.000 0.227 47 S C 2.101 176.715 174.600 0.024 0.000 1.037 47 S CA 1.827 60.052 58.200 0.041 0.000 1.024 47 S CB -0.495 62.700 63.200 -0.008 0.000 0.861 47 S HN 0.438 nan 8.310 nan 0.000 0.456 48 G N 0.343 109.150 108.800 0.010 0.000 3.707 48 G HA2 0.363 4.316 3.960 -0.012 0.000 0.286 48 G HA3 0.363 4.316 3.960 -0.012 0.000 0.286 48 G C -0.236 174.669 174.900 0.008 0.000 1.112 48 G CA -0.235 44.865 45.100 0.000 0.000 0.861 48 G HN 0.439 nan 8.290 nan 0.000 0.534 49 T N 1.036 115.613 114.554 0.037 0.000 2.767 49 T HA 0.197 4.540 4.350 -0.012 0.000 0.284 49 T C -0.091 174.616 174.700 0.012 0.000 0.973 49 T CA -0.606 61.521 62.100 0.045 0.000 0.996 49 T CB 1.446 70.403 68.868 0.148 0.000 0.927 49 T HN 0.162 nan 8.240 nan 0.000 0.456 50 N N 4.179 122.873 118.700 -0.010 0.000 2.400 50 N HA 0.017 4.750 4.740 -0.012 0.000 0.267 50 N C 1.186 176.660 175.510 -0.061 0.000 1.208 50 N CA -0.299 52.733 53.050 -0.030 0.000 0.951 50 N CB 0.313 38.785 38.487 -0.026 0.000 1.227 50 N HN 0.448 nan 8.380 nan 0.000 0.488 51 M N 1.454 120.999 119.600 -0.091 0.000 2.296 51 M HA -0.089 4.384 4.480 -0.012 0.000 0.265 51 M C 1.524 177.726 176.300 -0.163 0.000 1.064 51 M CA 0.867 56.057 55.300 -0.183 0.000 1.109 51 M CB -0.958 31.520 32.600 -0.204 0.000 1.396 51 M HN 0.414 nan 8.290 nan 0.000 0.430 52 S N -0.112 115.536 115.700 -0.087 0.000 2.371 52 S HA -0.077 4.386 4.470 -0.012 0.000 0.224 52 S C 1.997 176.576 174.600 -0.035 0.000 1.029 52 S CA 0.896 59.067 58.200 -0.049 0.000 0.978 52 S CB -0.231 62.953 63.200 -0.025 0.000 0.833 52 S HN 0.453 nan 8.310 nan 0.000 0.466 53 R N 0.649 121.127 120.500 -0.037 0.000 2.075 53 R HA -0.029 4.304 4.340 -0.012 0.000 0.232 53 R C 2.315 178.602 176.300 -0.022 0.000 1.126 53 R CA 1.012 57.099 56.100 -0.022 0.000 0.963 53 R CB -0.436 29.850 30.300 -0.024 0.000 0.858 53 R HN 0.328 nan 8.270 nan 0.000 0.435 54 L N 1.780 122.967 121.223 -0.061 0.000 1.989 54 L HA -0.180 4.153 4.340 -0.012 0.000 0.211 54 L C 1.857 178.702 176.870 -0.040 0.000 1.071 54 L CA 1.941 56.738 54.840 -0.072 0.000 0.749 54 L CB -0.436 41.522 42.059 -0.168 0.000 0.890 54 L HN 0.046 nan 8.230 nan 0.000 0.431 55 K N -0.668 119.676 120.400 -0.094 0.000 2.152 55 K HA -0.125 4.188 4.320 -0.012 0.000 0.206 55 K C 1.969 178.638 176.600 0.116 0.000 1.048 55 K CA 1.070 57.393 56.287 0.059 0.000 0.933 55 K CB -0.649 31.877 32.500 0.044 0.000 0.721 55 K HN 0.607 nan 8.250 nan 0.000 0.447 56 G N 2.076 110.921 108.800 0.076 0.000 2.433 56 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.216 56 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.216 56 G C 1.393 176.373 174.900 0.133 0.000 1.186 56 G CA 0.600 45.760 45.100 0.100 0.000 0.779 56 G HN 0.112 nan 8.290 nan 0.000 0.543 57 K N 0.351 120.823 120.400 0.120 0.000 2.148 57 K HA 0.037 4.350 4.320 -0.012 0.000 0.204 57 K C 2.514 179.292 176.600 0.296 0.000 1.050 57 K CA 0.551 56.954 56.287 0.193 0.000 0.942 57 K CB -0.714 31.875 32.500 0.149 0.000 0.724 57 K HN 0.320 nan 8.250 nan 0.000 0.446 58 V N 0.863 120.893 119.914 0.192 0.000 2.535 58 V HA -0.121 3.992 4.120 -0.012 0.000 0.246 58 V C 2.420 178.586 176.094 0.120 0.000 1.045 58 V CA 0.804 63.159 62.300 0.091 0.000 1.058 58 V CB -0.174 31.755 31.823 0.177 0.000 0.689 58 V HN -0.078 nan 8.190 nan 0.000 0.461 59 V N 0.138 120.174 119.914 0.204 0.000 2.332 59 V HA -0.294 3.819 4.120 -0.012 0.000 0.248 59 V C 2.402 178.607 176.094 0.186 0.000 1.055 59 V CA 2.172 64.578 62.300 0.177 0.000 1.038 59 V CB -0.594 31.280 31.823 0.085 0.000 0.651 59 V HN 0.610 nan 8.190 nan 0.000 0.450 60 E N -0.744 119.603 120.200 0.246 0.000 2.051 60 E HA -0.227 4.116 4.350 -0.012 0.000 0.192 60 E C 2.021 178.798 176.600 0.295 0.000 0.991 60 E CA 1.622 58.200 56.400 0.298 0.000 0.799 60 E CB -0.240 29.669 29.700 0.348 0.000 0.748 60 E HN 0.608 nan 8.360 nan 0.000 0.449 61 F N 0.485 120.515 119.950 0.134 0.000 2.075 61 F HA -0.184 4.335 4.527 -0.013 0.000 0.297 61 F C 1.867 177.643 175.800 -0.039 0.000 1.113 61 F CA 1.522 59.410 58.000 -0.187 0.000 1.218 61 F CB -0.294 38.404 39.000 -0.503 0.000 0.984 61 F HN -0.029 nan 8.300 nan 0.000 0.472 62 F N -0.006 120.023 119.950 0.131 0.000 2.134 62 F HA -0.205 4.318 4.527 -0.007 0.000 0.299 62 F C 2.581 178.356 175.800 -0.042 0.000 1.097 62 F CA 0.534 58.544 58.000 0.018 0.000 1.264 62 F CB -0.712 38.328 39.000 0.068 0.000 1.001 62 F HN 0.104 nan 8.300 nan 0.000 0.479 63 A N 0.118 123.064 122.820 0.210 0.000 1.933 63 A HA -0.145 4.168 4.320 -0.012 0.000 0.218 63 A C 2.300 179.851 177.584 -0.055 0.000 1.175 63 A CA 1.678 53.804 52.037 0.148 0.000 0.628 63 A CB -1.077 18.033 19.000 0.184 0.000 0.814 63 A HN 0.341 nan 8.150 nan 0.000 0.444 64 A N -0.251 122.516 122.820 -0.088 0.000 1.898 64 A HA 0.242 4.555 4.320 -0.012 0.000 0.216 64 A C 2.444 179.907 177.584 -0.203 0.000 1.181 64 A CA 1.772 53.713 52.037 -0.160 0.000 0.620 64 A CB -0.912 18.001 19.000 -0.145 0.000 0.819 64 A HN 1.057 nan 8.150 nan 0.000 0.442 65 A N -0.698 121.960 122.820 -0.270 0.000 2.067 65 A HA 0.117 4.430 4.320 -0.012 0.000 0.219 65 A C 1.789 179.311 177.584 -0.103 0.000 1.158 65 A CA 1.308 53.199 52.037 -0.243 0.000 0.661 65 A CB -0.379 18.446 19.000 -0.291 0.000 0.801 65 A HN 0.469 nan 8.150 nan 0.000 0.452 66 L N -2.393 118.799 121.223 -0.051 0.000 2.766 66 L HA 0.363 4.696 4.340 -0.012 0.000 0.242 66 L C 1.366 178.251 176.870 0.025 0.000 1.136 66 L CA 0.496 55.339 54.840 0.005 0.000 0.933 66 L CB 0.433 42.522 42.059 0.051 0.000 1.241 66 L HN 0.493 nan 8.230 nan 0.000 0.522 67 G N -0.226 108.536 108.800 -0.065 0.000 2.205 67 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.180 67 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.180 67 G C 0.530 175.249 174.900 -0.302 0.000 1.004 67 G CA -0.433 44.607 45.100 -0.099 0.000 0.670 67 G HN 0.416 nan 8.290 nan 0.000 0.496 68 G N 0.398 108.807 108.800 -0.652 0.000 2.594 68 G HA2 0.526 4.479 3.960 -0.012 0.000 0.243 68 G HA3 0.526 4.479 3.960 -0.012 0.000 0.243 68 G C -0.391 174.210 174.900 -0.497 0.000 1.229 68 G CA -0.125 44.237 45.100 -1.229 0.000 0.843 68 G HN 0.126 nan 8.290 nan 0.000 0.578 69 P HA 0.057 nan 4.420 nan 0.000 0.245 69 P C 0.318 177.570 177.300 -0.080 0.000 1.206 69 P CA 0.232 63.243 63.100 -0.147 0.000 0.781 69 P CB 0.243 31.895 31.700 -0.079 0.000 0.994 70 E N 2.523 122.683 120.200 -0.066 0.000 2.338 70 E HA 0.226 4.568 4.350 -0.012 0.000 0.272 70 E C -2.184 174.440 176.600 0.040 0.000 1.029 70 E CA -2.353 54.059 56.400 0.021 0.000 0.872 70 E CB -0.228 29.536 29.700 0.107 0.000 1.015 70 E HN 0.191 nan 8.360 nan 0.000 0.417 71 P HA 0.045 nan 4.420 nan 0.000 0.275 71 P C -0.936 176.450 177.300 0.143 0.000 1.227 71 P CA -0.343 62.803 63.100 0.077 0.000 0.781 71 P CB 0.239 31.966 31.700 0.045 0.000 0.906 72 Y N 2.431 122.757 120.300 0.043 0.000 2.436 72 Y HA 0.178 4.721 4.550 -0.011 0.000 0.336 72 Y C 1.401 177.346 175.900 0.075 0.000 1.049 72 Y CA 0.323 58.473 58.100 0.084 0.000 1.294 72 Y CB 0.555 39.088 38.460 0.122 0.000 1.179 72 Y HN 0.446 nan 8.280 nan 0.000 0.520 73 T N 1.382 115.716 114.554 -0.367 0.000 3.069 73 T HA 0.356 4.699 4.350 -0.012 0.000 0.252 73 T C 0.922 175.300 174.700 -0.537 0.000 1.053 73 T CA 0.200 62.098 62.100 -0.336 0.000 0.964 73 T CB -0.267 68.516 68.868 -0.141 0.000 1.005 73 T HN 0.705 nan 8.240 nan 0.000 0.532 74 G N 1.147 109.260 108.800 -1.145 0.000 2.508 74 G HA2 0.615 4.568 3.960 -0.012 0.000 0.278 74 G HA3 0.615 4.568 3.960 -0.012 0.000 0.278 74 G C -0.116 174.493 174.900 -0.485 0.000 1.389 74 G CA -0.482 44.151 45.100 -0.778 0.000 1.050 74 G HN 0.643 nan 8.290 nan 0.000 0.522 75 A N -0.440 122.340 122.820 -0.067 0.000 2.282 75 A HA 0.758 5.071 4.320 -0.012 0.000 0.319 75 A C -2.295 175.422 177.584 0.222 0.000 1.121 75 A CA -1.238 50.836 52.037 0.060 0.000 0.836 75 A CB 0.507 19.512 19.000 0.007 0.000 1.146 75 A HN 0.455 nan 8.150 nan 0.000 0.494 76 P HA 0.012 nan 4.420 nan 0.000 0.266 76 P C 1.046 178.420 177.300 0.123 0.000 1.195 76 P CA -0.082 63.122 63.100 0.174 0.000 0.768 76 P CB 0.272 32.041 31.700 0.114 0.000 0.838 77 M N 2.290 121.960 119.600 0.118 0.000 2.080 77 M HA -0.195 4.278 4.480 -0.012 0.000 0.260 77 M C 1.853 178.284 176.300 0.219 0.000 1.068 77 M CA 2.025 57.406 55.300 0.135 0.000 1.109 77 M CB -1.139 31.498 32.600 0.061 0.000 1.342 77 M HN 0.463 nan 8.290 nan 0.000 0.405 78 K N 0.140 120.619 120.400 0.131 0.000 2.026 78 K HA -0.224 4.089 4.320 -0.012 0.000 0.208 78 K C 2.099 178.749 176.600 0.083 0.000 1.048 78 K CA 1.610 57.961 56.287 0.107 0.000 0.929 78 K CB -0.158 32.383 32.500 0.069 0.000 0.713 78 K HN 0.365 nan 8.250 nan 0.000 0.439 79 Q N 0.376 120.210 119.800 0.056 0.000 2.030 79 Q HA -0.173 4.160 4.340 -0.012 0.000 0.204 79 Q C 1.988 177.976 176.000 -0.019 0.000 0.986 79 Q CA 2.063 57.879 55.803 0.022 0.000 0.843 79 Q CB 0.016 28.767 28.738 0.020 0.000 0.904 79 Q HN 0.195 nan 8.270 nan 0.000 0.420 80 V N 0.170 120.040 119.914 -0.073 0.000 2.295 80 V HA -0.261 3.852 4.120 -0.012 0.000 0.246 80 V C 1.568 177.488 176.094 -0.291 0.000 1.049 80 V CA 2.400 64.557 62.300 -0.238 0.000 1.024 80 V CB -0.634 30.932 31.823 -0.428 0.000 0.648 80 V HN 0.488 nan 8.190 nan 0.000 0.447 81 H N -1.683 117.378 119.070 -0.014 0.000 2.563 81 H HA 0.194 4.743 4.556 -0.012 0.000 0.264 81 H C 1.165 176.493 175.328 -0.000 0.000 0.957 81 H CA -0.289 55.749 56.048 -0.016 0.000 1.173 81 H CB -0.052 29.701 29.762 -0.014 0.000 1.420 81 H HN 0.447 nan 8.280 nan 0.000 0.551 82 Q N 0.774 120.630 119.800 0.093 0.000 2.308 82 Q HA 0.008 4.341 4.340 -0.012 0.000 0.313 82 Q C 0.849 176.877 176.000 0.046 0.000 1.075 82 Q CA 0.860 56.699 55.803 0.060 0.000 0.995 82 Q CB 0.283 29.044 28.738 0.038 0.000 1.107 82 Q HN 0.737 nan 8.270 nan 0.000 0.380 83 G N 3.250 112.081 108.800 0.051 0.000 2.203 83 G HA2 -0.340 3.612 3.960 -0.012 0.000 0.263 83 G HA3 -0.340 3.612 3.960 -0.012 0.000 0.263 83 G C 0.532 175.462 174.900 0.050 0.000 1.012 83 G CA 0.517 45.644 45.100 0.044 0.000 0.749 83 G HN 0.723 nan 8.290 nan 0.000 0.512 84 R N -0.137 120.409 120.500 0.077 0.000 2.334 84 R HA 0.364 4.697 4.340 -0.012 0.000 0.216 84 R C 1.905 178.316 176.300 0.186 0.000 0.905 84 R CA 0.473 56.637 56.100 0.107 0.000 1.064 84 R CB 0.251 30.616 30.300 0.110 0.000 1.046 84 R HN 1.233 nan 8.270 nan 0.000 0.508 85 G N 2.111 111.006 108.800 0.157 0.000 2.176 85 G HA2 -0.270 3.682 3.960 -0.012 0.000 0.252 85 G HA3 -0.270 3.682 3.960 -0.012 0.000 0.252 85 G C 0.092 175.169 174.900 0.296 0.000 1.024 85 G CA -0.118 45.097 45.100 0.192 0.000 0.755 85 G HN 0.261 nan 8.290 nan 0.000 0.507 86 I N 2.031 122.733 120.570 0.220 0.000 2.396 86 I HA 0.368 4.531 4.170 -0.012 0.000 0.289 86 I C 1.365 177.652 176.117 0.283 0.000 1.056 86 I CA 0.306 61.705 61.300 0.166 0.000 1.365 86 I CB 0.886 38.864 38.000 -0.036 0.000 1.407 86 I HN 0.338 nan 8.210 nan 0.000 0.509 87 T N 2.204 117.068 114.554 0.517 0.000 2.910 87 T HA 0.281 4.623 4.350 -0.012 0.000 0.279 87 T C 0.753 175.561 174.700 0.180 0.000 0.989 87 T CA -0.789 61.464 62.100 0.255 0.000 0.968 87 T CB 1.293 70.258 68.868 0.162 0.000 1.135 87 T HN 0.539 nan 8.240 nan 0.000 0.562 88 M N 0.204 119.865 119.600 0.102 0.000 2.229 88 M HA 0.026 4.499 4.480 -0.012 0.000 0.264 88 M C 2.016 178.390 176.300 0.123 0.000 1.063 88 M CA 1.866 57.224 55.300 0.096 0.000 1.114 88 M CB -1.417 31.203 32.600 0.034 0.000 1.387 88 M HN 0.951 nan 8.290 nan 0.000 0.420 89 H N -0.981 118.069 119.070 -0.033 0.000 2.319 89 H HA -0.193 4.356 4.556 -0.011 0.000 0.297 89 H C 1.724 177.019 175.328 -0.057 0.000 1.097 89 H CA 2.849 58.841 56.048 -0.092 0.000 1.285 89 H CB -0.402 29.232 29.762 -0.213 0.000 1.368 89 H HN 0.641 nan 8.280 nan 0.000 0.495 90 H N -1.744 117.325 119.070 -0.001 0.000 2.357 90 H HA -0.056 4.493 4.556 -0.012 0.000 0.301 90 H C 1.991 177.273 175.328 -0.076 0.000 1.082 90 H CA 1.187 57.178 56.048 -0.094 0.000 1.342 90 H CB -0.335 29.377 29.762 -0.084 0.000 1.389 90 H HN 0.370 nan 8.280 nan 0.000 0.511 91 F N 1.437 121.383 119.950 -0.006 0.000 2.102 91 F HA -0.249 4.271 4.527 -0.011 0.000 0.298 91 F C 2.358 178.138 175.800 -0.033 0.000 1.105 91 F CA 1.438 59.423 58.000 -0.024 0.000 1.239 91 F CB -0.229 38.754 39.000 -0.028 0.000 0.991 91 F HN -0.022 nan 8.300 nan 0.000 0.474 92 S N 0.932 116.727 115.700 0.158 0.000 2.383 92 S HA -0.176 4.287 4.470 -0.012 0.000 0.229 92 S C 2.100 176.629 174.600 -0.119 0.000 1.030 92 S CA 1.487 59.710 58.200 0.039 0.000 1.002 92 S CB -0.566 62.663 63.200 0.048 0.000 0.829 92 S HN 0.375 nan 8.310 nan 0.000 0.467 93 L N 0.775 121.891 121.223 -0.178 0.000 2.093 93 L HA -0.060 4.273 4.340 -0.012 0.000 0.208 93 L C 2.350 179.130 176.870 -0.150 0.000 1.085 93 L CA 0.820 55.531 54.840 -0.216 0.000 0.755 93 L CB -0.625 41.309 42.059 -0.207 0.000 0.904 93 L HN 0.213 nan 8.230 nan 0.000 0.435 94 V N 0.153 120.027 119.914 -0.067 0.000 2.270 94 V HA -0.282 3.831 4.120 -0.012 0.000 0.245 94 V C 2.779 178.875 176.094 0.004 0.000 1.043 94 V CA 1.813 64.144 62.300 0.051 0.000 1.014 94 V CB -0.763 31.051 31.823 -0.015 0.000 0.645 94 V HN 0.474 nan 8.190 nan 0.000 0.447 95 A N 0.446 123.108 122.820 -0.262 0.000 1.917 95 A HA -0.179 4.134 4.320 -0.012 0.000 0.219 95 A C 2.410 179.897 177.584 -0.162 0.000 1.182 95 A CA 2.177 54.053 52.037 -0.269 0.000 0.633 95 A CB -1.323 17.503 19.000 -0.291 0.000 0.819 95 A HN 0.560 nan 8.150 nan 0.000 0.448 96 G N -1.563 107.137 108.800 -0.166 0.000 2.422 96 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.218 96 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.218 96 G C 1.475 176.279 174.900 -0.161 0.000 1.146 96 G CA 1.121 46.108 45.100 -0.188 0.000 0.769 96 G HN 0.681 nan 8.290 nan 0.000 0.547 97 H N -0.529 118.554 119.070 0.022 0.000 2.462 97 H HA 0.051 4.599 4.556 -0.013 0.000 0.292 97 H C 2.463 177.853 175.328 0.103 0.000 1.049 97 H CA 0.918 57.018 56.048 0.088 0.000 1.334 97 H CB -0.215 29.622 29.762 0.125 0.000 1.404 97 H HN 0.292 nan 8.280 nan 0.000 0.544 98 L N 1.007 122.263 121.223 0.056 0.000 2.017 98 L HA -0.063 4.270 4.340 -0.012 0.000 0.208 98 L C 2.529 179.261 176.870 -0.230 0.000 1.073 98 L CA 1.801 56.425 54.840 -0.361 0.000 0.745 98 L CB -0.865 40.804 42.059 -0.649 0.000 0.894 98 L HN 0.156 nan 8.230 nan 0.000 0.432 99 A N -0.908 121.816 122.820 -0.160 0.000 1.902 99 A HA -0.223 4.090 4.320 -0.012 0.000 0.217 99 A C 1.992 179.532 177.584 -0.074 0.000 1.181 99 A CA 1.921 53.885 52.037 -0.122 0.000 0.623 99 A CB -0.815 18.124 19.000 -0.101 0.000 0.818 99 A HN 0.533 nan 8.150 nan 0.000 0.443 100 D N 0.011 120.393 120.400 -0.030 0.000 2.117 100 D HA -0.024 4.609 4.640 -0.012 0.000 0.198 100 D C 2.257 178.561 176.300 0.008 0.000 0.982 100 D CA 1.488 55.493 54.000 0.008 0.000 0.828 100 D CB -0.451 40.391 40.800 0.070 0.000 0.967 100 D HN 0.416 nan 8.370 nan 0.000 0.464 101 A N 0.576 123.404 122.820 0.013 0.000 1.902 101 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 101 A C 2.385 179.941 177.584 -0.046 0.000 1.181 101 A CA 0.953 52.991 52.037 0.002 0.000 0.623 101 A CB -0.790 18.225 19.000 0.025 0.000 0.818 101 A HN 0.191 nan 8.150 nan 0.000 0.443 102 L N -0.816 120.352 121.223 -0.092 0.000 2.017 102 L HA -0.167 4.166 4.340 -0.012 0.000 0.208 102 L C 2.835 179.663 176.870 -0.070 0.000 1.073 102 L CA 1.829 56.606 54.840 -0.104 0.000 0.745 102 L CB -0.953 41.017 42.059 -0.147 0.000 0.894 102 L HN 0.340 nan 8.230 nan 0.000 0.432 103 T N -0.053 114.467 114.554 -0.057 0.000 2.665 103 T HA -0.273 4.070 4.350 -0.012 0.000 0.268 103 T C 1.935 176.618 174.700 -0.029 0.000 1.035 103 T CA 1.562 63.638 62.100 -0.040 0.000 1.151 103 T CB -0.348 68.501 68.868 -0.031 0.000 0.862 103 T HN 0.476 nan 8.240 nan 0.000 0.438 104 A N 1.094 123.901 122.820 -0.021 0.000 1.969 104 A HA 0.278 4.591 4.320 -0.012 0.000 0.218 104 A C 2.403 179.977 177.584 -0.017 0.000 1.169 104 A CA 1.493 53.523 52.037 -0.012 0.000 0.635 104 A CB -0.711 18.288 19.000 -0.002 0.000 0.810 104 A HN 0.514 nan 8.150 nan 0.000 0.445 105 A N -1.611 121.193 122.820 -0.026 0.000 2.238 105 A HA 0.413 4.726 4.320 -0.012 0.000 0.208 105 A C 1.690 179.255 177.584 -0.033 0.000 1.177 105 A CA 1.105 53.125 52.037 -0.029 0.000 0.804 105 A CB -0.998 17.979 19.000 -0.038 0.000 0.823 105 A HN 1.854 nan 8.150 nan 0.000 0.482 106 G N -1.148 107.633 108.800 -0.032 0.000 2.147 106 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.244 106 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.244 106 G C 0.132 175.009 174.900 -0.038 0.000 1.005 106 G CA 0.103 45.185 45.100 -0.031 0.000 0.713 106 G HN 0.769 nan 8.290 nan 0.000 0.515 107 V N 1.590 121.475 119.914 -0.048 0.000 2.521 107 V HA 0.286 4.399 4.120 -0.012 0.000 0.286 107 V C -1.008 175.057 176.094 -0.048 0.000 1.034 107 V CA -0.963 61.304 62.300 -0.055 0.000 1.045 107 V CB 0.872 32.650 31.823 -0.074 0.000 0.974 107 V HN 0.203 nan 8.190 nan 0.000 0.480 108 P HA 0.014 nan 4.420 nan 0.000 0.265 108 P C 0.935 178.210 177.300 -0.042 0.000 1.187 108 P CA 0.278 63.355 63.100 -0.037 0.000 0.766 108 P CB 0.510 32.190 31.700 -0.034 0.000 0.820 109 S N 1.861 117.539 115.700 -0.037 0.000 2.419 109 S HA -0.188 4.275 4.470 -0.012 0.000 0.233 109 S C 1.372 175.949 174.600 -0.038 0.000 1.016 109 S CA 1.014 59.191 58.200 -0.038 0.000 0.974 109 S CB -0.737 62.444 63.200 -0.032 0.000 0.786 109 S HN 0.480 nan 8.310 nan 0.000 0.492 110 E N 0.927 121.107 120.200 -0.033 0.000 2.106 110 E HA -0.087 4.256 4.350 -0.012 0.000 0.192 110 E C 1.956 178.534 176.600 -0.037 0.000 0.984 110 E CA 1.579 57.960 56.400 -0.031 0.000 0.806 110 E CB -0.443 29.242 29.700 -0.025 0.000 0.750 110 E HN 0.619 nan 8.360 nan 0.000 0.458 111 T N 1.343 115.872 114.554 -0.042 0.000 2.904 111 T HA -0.042 4.301 4.350 -0.012 0.000 0.267 111 T C 1.995 176.655 174.700 -0.067 0.000 1.059 111 T CA 0.600 62.670 62.100 -0.051 0.000 1.137 111 T CB -0.059 68.778 68.868 -0.052 0.000 0.879 111 T HN 0.100 nan 8.240 nan 0.000 0.467 112 I N 1.215 121.742 120.570 -0.071 0.000 2.202 112 I HA -0.159 4.004 4.170 -0.012 0.000 0.242 112 I C 2.737 178.806 176.117 -0.080 0.000 1.091 112 I CA 1.066 62.312 61.300 -0.090 0.000 1.368 112 I CB -0.802 37.145 38.000 -0.087 0.000 1.058 112 I HN 0.187 nan 8.210 nan 0.000 0.410 113 T N 0.036 114.556 114.554 -0.058 0.000 2.699 113 T HA -0.283 4.060 4.350 -0.012 0.000 0.268 113 T C 1.816 176.491 174.700 -0.042 0.000 1.036 113 T CA 1.780 63.854 62.100 -0.044 0.000 1.147 113 T CB -0.316 68.532 68.868 -0.033 0.000 0.862 113 T HN 0.422 nan 8.240 nan 0.000 0.446 114 E N 0.114 120.287 120.200 -0.044 0.000 2.110 114 E HA -0.096 4.247 4.350 -0.012 0.000 0.193 114 E C 2.097 178.668 176.600 -0.049 0.000 0.988 114 E CA 0.857 57.233 56.400 -0.040 0.000 0.804 114 E CB -0.154 29.524 29.700 -0.037 0.000 0.745 114 E HN 0.509 nan 8.360 nan 0.000 0.458 115 I N 0.431 120.956 120.570 -0.075 0.000 2.286 115 I HA -0.230 3.933 4.170 -0.012 0.000 0.245 115 I C 1.968 178.031 176.117 -0.090 0.000 1.104 115 I CA 0.256 61.493 61.300 -0.105 0.000 1.397 115 I CB -0.061 37.835 38.000 -0.173 0.000 1.072 115 I HN 0.198 nan 8.210 nan 0.000 0.417 116 L N 0.750 121.925 121.223 -0.081 0.000 2.189 116 L HA -0.172 4.161 4.340 -0.012 0.000 0.214 116 L C 2.429 179.304 176.870 0.008 0.000 1.097 116 L CA 1.937 56.754 54.840 -0.039 0.000 0.764 116 L CB -2.013 40.024 42.059 -0.037 0.000 0.900 116 L HN 0.289 nan 8.230 nan 0.000 0.436 117 G N -1.970 106.826 108.800 -0.005 0.000 2.494 117 G HA2 -0.035 3.918 3.960 -0.012 0.000 0.216 117 G HA3 -0.035 3.918 3.960 -0.012 0.000 0.216 117 G C 1.632 176.542 174.900 0.017 0.000 1.140 117 G CA 0.628 45.732 45.100 0.007 0.000 0.801 117 G HN 0.283 nan 8.290 nan 0.000 0.536 118 V N 1.240 121.160 119.914 0.010 0.000 2.591 118 V HA -0.028 4.085 4.120 -0.012 0.000 0.249 118 V C 2.571 178.711 176.094 0.078 0.000 1.053 118 V CA 0.811 63.125 62.300 0.024 0.000 1.068 118 V CB -0.128 31.694 31.823 -0.001 0.000 0.689 118 V HN 0.229 nan 8.190 nan 0.000 0.462 119 I N 0.526 121.154 120.570 0.096 0.000 2.400 119 I HA 0.006 4.169 4.170 -0.012 0.000 0.248 119 I C 2.719 179.016 176.117 0.300 0.000 1.109 119 I CA 1.430 62.849 61.300 0.198 0.000 1.425 119 I CB -1.688 36.385 38.000 0.121 0.000 1.094 119 I HN 0.244 nan 8.210 nan 0.000 0.425 120 A N 2.106 125.063 122.820 0.228 0.000 1.903 120 A HA -0.172 4.141 4.320 -0.012 0.000 0.219 120 A C 0.171 177.767 177.584 0.020 0.000 1.191 120 A CA 2.079 54.235 52.037 0.199 0.000 0.638 120 A CB -2.218 16.848 19.000 0.110 0.000 0.823 120 A HN 0.283 nan 8.150 nan 0.000 0.451 121 P HA -0.142 nan 4.420 nan 0.000 0.218 121 P C 1.210 178.489 177.300 -0.035 0.000 1.146 121 P CA 0.847 63.936 63.100 -0.019 0.000 0.813 121 P CB -0.191 31.516 31.700 0.012 0.000 0.778 122 L N -1.387 119.863 121.223 0.046 0.000 2.265 122 L HA -0.141 4.192 4.340 -0.012 0.000 0.215 122 L C 2.399 179.205 176.870 -0.106 0.000 1.117 122 L CA 1.028 55.910 54.840 0.069 0.000 0.782 122 L CB -1.068 41.137 42.059 0.243 0.000 0.914 122 L HN -0.030 nan 8.230 nan 0.000 0.441 123 A N -0.025 122.500 122.820 -0.491 0.000 1.986 123 A HA -0.189 4.124 4.320 -0.012 0.000 0.220 123 A C 2.373 179.722 177.584 -0.393 0.000 1.171 123 A CA 1.876 53.350 52.037 -0.938 0.000 0.640 123 A CB -0.816 17.270 19.000 -1.522 0.000 0.811 123 A HN 0.211 nan 8.150 nan 0.000 0.451 124 V N 0.479 120.249 119.914 -0.239 0.000 2.282 124 V HA -0.297 3.816 4.120 -0.012 0.000 0.249 124 V C 2.143 178.192 176.094 -0.075 0.000 1.057 124 V CA 2.498 64.723 62.300 -0.125 0.000 1.032 124 V CB -0.668 31.108 31.823 -0.078 0.000 0.645 124 V HN 0.539 nan 8.190 nan 0.000 0.447 125 D N -0.750 119.618 120.400 -0.054 0.000 2.194 125 D HA -0.044 4.589 4.640 -0.012 0.000 0.204 125 D C 2.099 178.395 176.300 -0.007 0.000 0.964 125 D CA 0.863 54.859 54.000 -0.006 0.000 0.846 125 D CB 0.037 40.855 40.800 0.031 0.000 0.962 125 D HN 0.326 nan 8.370 nan 0.000 0.490 126 V N 0.943 120.809 119.914 -0.081 0.000 2.407 126 V HA -0.080 4.033 4.120 -0.012 0.000 0.245 126 V C 1.474 177.555 176.094 -0.022 0.000 1.041 126 V CA 1.492 63.710 62.300 -0.137 0.000 1.040 126 V CB -0.371 31.349 31.823 -0.172 0.000 0.671 126 V HN 0.295 nan 8.190 nan 0.000 0.455 127 T N -0.868 113.661 114.554 -0.041 0.000 2.824 127 T HA 0.517 4.860 4.350 -0.012 0.000 0.277 127 T C 0.088 174.804 174.700 0.026 0.000 0.975 127 T CA -0.036 62.067 62.100 0.006 0.000 0.966 127 T CB 1.640 70.489 68.868 -0.031 0.000 1.054 127 T HN 0.432 nan 8.240 nan 0.000 0.533 128 S N 0.000 115.733 115.700 0.055 0.000 2.498 128 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 128 S CA 0.000 58.232 58.200 0.053 0.000 1.107 128 S CB 0.000 63.247 63.200 0.078 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517