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 2odb_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTIKCVVVGD GAVGKTCLLI SYTTNKFPSE YVPTVFDNYA VTVMIGGEPY DATA SEQUENCE TLGLFDTAGQ EDYDRLRPLS YPQTDVFLVC FSVVSPSSFE NVKEKWVPEI DATA SEQUENCE THHCPKTPFL LVGTQIDLRD DPSTIEKLAK NKQKPITPET AEKLARDLKA DATA SEQUENCE VKYVECSALT QKGLKNVFDE AILAALE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.116 176.000 0.193 0.000 1.003 2 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 2 Q CB 0.000 28.835 28.738 0.163 0.000 1.108 3 T N 1.557 116.211 114.554 0.168 0.000 2.779 3 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 3 T C -0.300 174.486 174.700 0.144 0.000 0.987 3 T CA -0.380 61.817 62.100 0.162 0.000 0.966 3 T CB 0.237 69.178 68.868 0.122 0.000 0.933 3 T HN 0.389 nan 8.240 nan 0.000 0.442 4 I N 3.280 123.930 120.570 0.134 0.000 2.325 4 I HA 0.323 4.492 4.170 -0.000 0.000 0.291 4 I C 0.510 176.680 176.117 0.088 0.000 1.019 4 I CA -0.581 60.758 61.300 0.065 0.000 1.302 4 I CB 0.920 38.926 38.000 0.011 0.000 1.401 4 I HN 0.342 nan 8.210 nan 0.000 0.485 5 K N 6.738 127.164 120.400 0.042 0.000 2.264 5 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 5 K C -1.139 175.429 176.600 -0.053 0.000 1.067 5 K CA -0.422 55.885 56.287 0.033 0.000 0.900 5 K CB 1.037 33.483 32.500 -0.090 0.000 1.124 5 K HN 0.737 nan 8.250 nan 0.000 0.469 6 C N 5.484 124.822 119.300 0.063 0.000 2.319 6 C HA 0.568 5.028 4.460 -0.000 0.000 0.323 6 C C -0.820 174.217 174.990 0.077 0.000 1.277 6 C CA -0.506 58.523 59.018 0.018 0.000 1.517 6 C CB 0.159 27.966 27.740 0.111 0.000 2.206 6 C HN 0.602 nan 8.230 nan 0.000 0.486 7 V N 7.174 127.012 119.914 -0.128 0.000 2.398 7 V HA 0.450 4.569 4.120 -0.000 0.000 0.286 7 V C -0.107 176.058 176.094 0.119 0.000 1.026 7 V CA -0.387 61.907 62.300 -0.010 0.000 0.868 7 V CB 1.609 33.258 31.823 -0.290 0.000 0.982 7 V HN 0.727 nan 8.190 nan 0.000 0.443 8 V N 6.209 126.229 119.914 0.178 0.000 2.350 8 V HA 0.587 4.707 4.120 -0.000 0.000 0.276 8 V C 0.039 176.172 176.094 0.065 0.000 1.028 8 V CA -0.479 61.891 62.300 0.116 0.000 0.860 8 V CB 1.299 33.187 31.823 0.108 0.000 0.990 8 V HN 0.739 nan 8.190 nan 0.000 0.453 9 V N 1.851 121.741 119.914 -0.041 0.000 3.046 9 V HA 1.161 5.281 4.120 -0.000 0.000 0.316 9 V C 0.093 175.789 176.094 -0.664 0.000 1.104 9 V CA -0.131 61.986 62.300 -0.305 0.000 1.006 9 V CB 1.628 33.323 31.823 -0.214 0.000 1.058 9 V HN 1.457 nan 8.190 nan 0.000 0.440 10 G N 0.828 108.815 108.800 -1.355 0.000 2.337 10 G HA2 0.300 4.260 3.960 -0.000 0.000 0.310 10 G HA3 0.300 4.260 3.960 -0.000 0.000 0.310 10 G C -1.485 173.056 174.900 -0.599 0.000 1.534 10 G CA -0.679 43.641 45.100 -1.299 0.000 0.982 10 G HN 0.958 nan 8.290 nan 0.000 0.672 11 D N -0.076 120.337 120.400 0.022 0.000 2.474 11 D HA 0.400 5.039 4.640 -0.000 0.000 0.232 11 D C 1.501 177.918 176.300 0.195 0.000 1.177 11 D CA 1.475 55.685 54.000 0.350 0.000 0.876 11 D CB 0.446 41.461 40.800 0.359 0.000 1.208 11 D HN 0.807 nan 8.370 nan 0.000 0.464 12 G N -0.145 108.795 108.800 0.234 0.000 2.630 12 G HA2 0.311 4.271 3.960 -0.000 0.000 0.236 12 G HA3 0.311 4.271 3.960 -0.000 0.000 0.236 12 G C 0.844 175.828 174.900 0.141 0.000 1.248 12 G CA 0.265 45.484 45.100 0.199 0.000 0.844 12 G HN 0.963 nan 8.290 nan 0.000 0.588 13 A N -0.095 122.791 122.820 0.109 0.000 3.408 13 A HA -0.210 4.110 4.320 -0.000 0.000 0.269 13 A C 1.984 179.584 177.584 0.025 0.000 1.124 13 A CA 1.723 53.751 52.037 -0.015 0.000 0.999 13 A CB -1.727 17.231 19.000 -0.070 0.000 1.067 13 A HN 1.281 nan 8.150 nan 0.000 0.815 14 V N -1.491 118.462 119.914 0.064 0.000 2.667 14 V HA 0.292 4.412 4.120 -0.000 0.000 0.252 14 V C 2.079 178.190 176.094 0.029 0.000 1.065 14 V CA 2.252 64.586 62.300 0.056 0.000 1.083 14 V CB -0.247 31.611 31.823 0.060 0.000 0.692 14 V HN 2.307 nan 8.190 nan 0.000 0.468 15 G N -0.248 108.574 108.800 0.037 0.000 2.151 15 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.156 15 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.156 15 G C 0.573 175.486 174.900 0.023 0.000 1.017 15 G CA 0.324 45.445 45.100 0.035 0.000 0.686 15 G HN 0.420 nan 8.290 nan 0.000 0.503 16 K N -0.395 120.019 120.400 0.024 0.000 2.062 16 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 16 K C 2.549 179.174 176.600 0.041 0.000 1.051 16 K CA 1.723 58.025 56.287 0.025 0.000 0.941 16 K CB -0.233 32.274 32.500 0.012 0.000 0.719 16 K HN 0.288 nan 8.250 nan 0.000 0.440 17 T N 1.101 115.673 114.554 0.031 0.000 2.708 17 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 17 T C 2.186 176.844 174.700 -0.070 0.000 1.037 17 T CA 1.240 63.345 62.100 0.008 0.000 1.146 17 T CB -0.448 68.424 68.868 0.006 0.000 0.865 17 T HN 0.289 nan 8.240 nan 0.000 0.435 18 C N 0.966 120.199 119.300 -0.112 0.000 2.429 18 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 18 C C 2.647 177.598 174.990 -0.065 0.000 1.262 18 C CA 0.205 59.081 59.018 -0.236 0.000 1.733 18 C CB -1.427 26.082 27.740 -0.385 0.000 2.010 18 C HN 0.542 nan 8.230 nan 0.000 0.483 19 L N 0.702 121.944 121.223 0.031 0.000 1.997 19 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 19 L C 2.311 179.287 176.870 0.176 0.000 1.074 19 L CA 2.101 57.016 54.840 0.125 0.000 0.763 19 L CB -0.533 41.589 42.059 0.105 0.000 0.890 19 L HN 0.310 nan 8.230 nan 0.000 0.434 20 L N -1.201 120.086 121.223 0.107 0.000 2.072 20 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 20 L C 2.436 179.206 176.870 -0.166 0.000 1.079 20 L CA 0.519 55.375 54.840 0.025 0.000 0.752 20 L CB -0.503 41.560 42.059 0.007 0.000 0.906 20 L HN 0.281 nan 8.230 nan 0.000 0.436 21 I N -0.716 119.717 120.570 -0.228 0.000 2.315 21 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 21 I C 2.763 178.787 176.117 -0.154 0.000 1.117 21 I CA 1.241 62.371 61.300 -0.283 0.000 1.404 21 I CB -1.169 36.662 38.000 -0.282 0.000 1.071 21 I HN 0.190 nan 8.210 nan 0.000 0.419 22 S N 0.028 115.696 115.700 -0.053 0.000 2.382 22 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 22 S C 2.181 176.807 174.600 0.042 0.000 1.027 22 S CA 1.288 59.515 58.200 0.045 0.000 0.991 22 S CB -0.342 62.956 63.200 0.163 0.000 0.823 22 S HN 0.492 nan 8.310 nan 0.000 0.469 23 Y N 2.206 122.444 120.300 -0.103 0.000 2.176 23 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 23 Y C 2.712 178.467 175.900 -0.241 0.000 1.122 23 Y CA 2.202 60.197 58.100 -0.175 0.000 1.128 23 Y CB -1.100 37.153 38.460 -0.346 0.000 1.005 23 Y HN 0.411 nan 8.280 nan 0.000 0.509 24 T N -3.127 111.177 114.554 -0.416 0.000 2.867 24 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 24 T C 1.548 176.038 174.700 -0.350 0.000 1.057 24 T CA 1.759 63.564 62.100 -0.492 0.000 1.136 24 T CB -0.906 67.751 68.868 -0.352 0.000 0.874 24 T HN 0.531 nan 8.240 nan 0.000 0.466 25 T N -2.157 112.245 114.554 -0.255 0.000 3.004 25 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 25 T C 0.623 175.250 174.700 -0.122 0.000 0.986 25 T CA 0.008 62.001 62.100 -0.178 0.000 0.902 25 T CB -0.248 68.524 68.868 -0.159 0.000 1.118 25 T HN 0.250 nan 8.240 nan 0.000 0.522 26 N N 1.486 120.125 118.700 -0.103 0.000 2.708 26 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 26 N C -0.794 174.711 175.510 -0.008 0.000 1.097 26 N CA 0.961 53.986 53.050 -0.042 0.000 0.710 26 N CB -1.019 37.438 38.487 -0.050 0.000 1.032 26 N HN 0.670 nan 8.380 nan 0.000 0.551 27 K N -0.256 120.141 120.400 -0.006 0.000 2.371 27 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 27 K C -0.801 175.847 176.600 0.080 0.000 0.934 27 K CA -0.647 55.657 56.287 0.029 0.000 0.798 27 K CB 1.555 34.047 32.500 -0.014 0.000 1.204 27 K HN -0.016 nan 8.250 nan 0.000 0.427 28 F N 3.618 123.552 119.950 -0.027 0.000 2.415 28 F HA 0.335 4.862 4.527 0.000 0.000 0.348 28 F C -1.935 173.859 175.800 -0.010 0.000 1.119 28 F CA -2.090 55.901 58.000 -0.015 0.000 1.069 28 F CB 0.902 39.899 39.000 -0.006 0.000 1.124 28 F HN 0.308 nan 8.300 nan 0.000 0.472 29 P HA 0.036 nan 4.420 nan 0.000 0.264 29 P C 0.139 177.400 177.300 -0.065 0.000 1.193 29 P CA 0.258 63.227 63.100 -0.218 0.000 0.763 29 P CB 0.752 32.276 31.700 -0.294 0.000 0.810 30 S N 0.935 116.654 115.700 0.032 0.000 2.558 30 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 30 S C 0.510 175.159 174.600 0.081 0.000 0.975 30 S CA 0.159 58.416 58.200 0.096 0.000 0.912 30 S CB -0.062 63.181 63.200 0.073 0.000 0.776 30 S HN 0.486 nan 8.310 nan 0.000 0.526 31 E N -0.083 120.145 120.200 0.048 0.000 2.336 31 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 31 E C -1.901 174.760 176.600 0.102 0.000 0.906 31 E CA -0.953 55.487 56.400 0.068 0.000 0.781 31 E CB 1.910 31.628 29.700 0.031 0.000 1.261 31 E HN 0.463 nan 8.360 nan 0.000 0.436 32 Y N 1.900 122.201 120.300 0.002 0.000 2.341 32 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 32 Y C -1.194 174.707 175.900 0.002 0.000 0.997 32 Y CA -0.504 57.596 58.100 -0.001 0.000 1.149 32 Y CB 0.664 39.136 38.460 0.020 0.000 1.171 32 Y HN 0.127 nan 8.280 nan 0.000 0.494 33 V N 8.223 127.852 119.914 -0.475 0.000 2.524 33 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 33 V C -2.250 173.519 176.094 -0.542 0.000 1.035 33 V CA -1.754 60.254 62.300 -0.486 0.000 0.867 33 V CB 1.481 33.179 31.823 -0.208 0.000 1.004 33 V HN 0.761 nan 8.190 nan 0.000 0.426 34 P HA 0.322 nan 4.420 nan 0.000 0.271 34 P C -0.158 177.048 177.300 -0.156 0.000 1.218 34 P CA -0.003 62.913 63.100 -0.306 0.000 0.780 34 P CB 0.397 31.994 31.700 -0.171 0.000 0.901 35 T N 1.102 115.598 114.554 -0.097 0.000 2.845 35 T HA 0.226 4.576 4.350 -0.000 0.000 0.288 35 T C 1.313 175.892 174.700 -0.201 0.000 0.980 35 T CA -0.515 61.517 62.100 -0.114 0.000 1.071 35 T CB 1.099 69.924 68.868 -0.073 0.000 0.941 35 T HN 0.007 nan 8.240 nan 0.000 0.487 36 V N 1.630 121.402 119.914 -0.237 0.000 2.484 36 V HA 0.401 4.521 4.120 -0.000 0.000 0.236 36 V C -0.065 175.939 176.094 -0.150 0.000 1.062 36 V CA 0.543 62.584 62.300 -0.432 0.000 1.081 36 V CB -0.116 31.554 31.823 -0.256 0.000 0.751 36 V HN 0.814 nan 8.190 nan 0.000 0.484 37 F N 0.061 119.890 119.950 -0.201 0.000 2.635 37 F HA 0.564 5.091 4.527 -0.000 0.000 0.314 37 F C -1.975 173.721 175.800 -0.173 0.000 1.119 37 F CA -0.882 57.034 58.000 -0.140 0.000 1.000 37 F CB 1.661 40.605 39.000 -0.094 0.000 1.278 37 F HN 0.042 nan 8.300 nan 0.000 0.446 38 D N 3.706 123.389 120.400 -1.196 0.000 2.934 38 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 38 D C -1.767 173.554 176.300 -1.630 0.000 1.204 38 D CA -0.482 52.793 54.000 -1.209 0.000 0.873 38 D CB 2.370 42.656 40.800 -0.858 0.000 1.645 38 D HN 0.447 nan 8.370 nan 0.000 0.502 39 N N 2.220 120.111 118.700 -1.349 0.000 2.442 39 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 39 N C -1.711 173.293 175.510 -0.844 0.000 1.002 39 N CA -0.204 52.205 53.050 -1.069 0.000 0.910 39 N CB 0.777 38.830 38.487 -0.724 0.000 1.244 39 N HN 0.290 nan 8.380 nan 0.000 0.492 40 Y N 0.689 120.785 120.300 -0.339 0.000 2.509 40 Y HA 0.770 5.320 4.550 -0.000 0.000 0.341 40 Y C 0.283 176.084 175.900 -0.164 0.000 1.038 40 Y CA -1.267 56.707 58.100 -0.209 0.000 1.089 40 Y CB 1.779 40.141 38.460 -0.164 0.000 1.241 40 Y HN 0.506 nan 8.280 nan 0.000 0.468 41 A N 1.590 124.437 122.820 0.046 0.000 2.371 41 A HA 0.862 5.182 4.320 -0.000 0.000 0.311 41 A C -0.995 176.594 177.584 0.010 0.000 1.068 41 A CA -0.687 51.363 52.037 0.022 0.000 0.744 41 A CB 0.974 19.977 19.000 0.005 0.000 1.239 41 A HN 0.849 nan 8.150 nan 0.000 0.435 42 V N -0.851 119.068 119.914 0.009 0.000 3.074 42 V HA 0.906 5.025 4.120 -0.000 0.000 0.314 42 V C -0.297 175.804 176.094 0.012 0.000 1.117 42 V CA -0.661 61.624 62.300 -0.024 0.000 1.014 42 V CB 1.570 33.342 31.823 -0.086 0.000 1.057 42 V HN 0.788 nan 8.190 nan 0.000 0.438 43 T N 1.657 116.210 114.554 -0.002 0.000 2.794 43 T HA 0.754 5.104 4.350 -0.000 0.000 0.280 43 T C -0.446 174.273 174.700 0.031 0.000 0.987 43 T CA -0.393 61.724 62.100 0.028 0.000 0.993 43 T CB 1.446 70.321 68.868 0.011 0.000 0.939 43 T HN 0.748 nan 8.240 nan 0.000 0.449 44 V N 3.506 123.472 119.914 0.086 0.000 2.914 44 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 44 V C -0.443 175.732 176.094 0.136 0.000 1.084 44 V CA -1.033 61.327 62.300 0.099 0.000 0.963 44 V CB 2.264 34.164 31.823 0.129 0.000 1.025 44 V HN 0.886 nan 8.190 nan 0.000 0.432 45 M N 4.141 123.806 119.600 0.109 0.000 2.243 45 M HA 0.676 5.156 4.480 -0.000 0.000 0.324 45 M C -1.905 174.474 176.300 0.131 0.000 1.031 45 M CA -0.485 54.885 55.300 0.116 0.000 0.949 45 M CB 1.288 33.922 32.600 0.057 0.000 1.615 45 M HN 0.556 nan 8.290 nan 0.000 0.430 46 I N 4.289 124.971 120.570 0.187 0.000 2.410 46 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 46 I C 0.827 177.021 176.117 0.128 0.000 1.009 46 I CA -0.193 61.193 61.300 0.144 0.000 1.111 46 I CB 1.852 39.934 38.000 0.136 0.000 1.262 46 I HN 0.948 nan 8.210 nan 0.000 0.443 47 G N 4.257 113.105 108.800 0.079 0.000 2.283 47 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.280 47 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.280 47 G C 1.026 175.956 174.900 0.051 0.000 1.029 47 G CA 0.643 45.779 45.100 0.060 0.000 0.840 47 G HN 1.719 nan 8.290 nan 0.000 0.505 48 G N -1.354 107.474 108.800 0.045 0.000 2.175 48 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.244 48 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.244 48 G C 0.061 174.967 174.900 0.009 0.000 0.982 48 G CA 1.021 46.135 45.100 0.024 0.000 0.641 48 G HN 1.669 nan 8.290 nan 0.000 0.527 49 E N 1.825 122.041 120.200 0.026 0.000 2.129 49 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 49 E C -2.290 174.260 176.600 -0.084 0.000 0.900 49 E CA -2.381 53.988 56.400 -0.052 0.000 0.755 49 E CB 2.068 31.752 29.700 -0.026 0.000 1.117 49 E HN 0.197 nan 8.360 nan 0.000 0.410 50 P HA 0.168 nan 4.420 nan 0.000 0.278 50 P C -1.284 175.834 177.300 -0.303 0.000 1.238 50 P CA -0.207 62.829 63.100 -0.107 0.000 0.794 50 P CB 0.634 32.287 31.700 -0.079 0.000 0.955 51 Y N -1.007 119.306 120.300 0.021 0.000 2.492 51 Y HA 0.275 4.825 4.550 -0.000 0.000 0.346 51 Y C 0.640 176.558 175.900 0.029 0.000 0.997 51 Y CA -0.500 57.616 58.100 0.028 0.000 1.025 51 Y CB 2.003 40.484 38.460 0.035 0.000 1.263 51 Y HN 0.145 nan 8.280 nan 0.000 0.454 52 T N 4.275 118.940 114.554 0.184 0.000 2.749 52 T HA 0.285 4.635 4.350 -0.000 0.000 0.295 52 T C -0.870 173.923 174.700 0.154 0.000 0.936 52 T CA -0.271 61.907 62.100 0.130 0.000 1.060 52 T CB 0.157 69.080 68.868 0.091 0.000 0.904 52 T HN 0.329 nan 8.240 nan 0.000 0.500 53 L N 4.677 125.977 121.223 0.129 0.000 2.262 53 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 53 L C 0.432 177.379 176.870 0.127 0.000 1.035 53 L CA -0.184 54.735 54.840 0.131 0.000 0.820 53 L CB 0.408 42.546 42.059 0.132 0.000 1.204 53 L HN 0.658 nan 8.230 nan 0.000 0.424 54 G N 6.428 115.327 108.800 0.165 0.000 2.320 54 G HA2 0.525 4.485 3.960 -0.000 0.000 0.300 54 G HA3 0.525 4.485 3.960 -0.000 0.000 0.300 54 G C -0.918 174.141 174.900 0.265 0.000 1.126 54 G CA -0.485 44.728 45.100 0.189 0.000 0.896 54 G HN 0.584 nan 8.290 nan 0.000 0.436 55 L N 2.624 123.925 121.223 0.130 0.000 2.294 55 L HA 0.400 4.740 4.340 -0.000 0.000 0.283 55 L C -0.876 176.017 176.870 0.040 0.000 1.015 55 L CA -0.700 54.261 54.840 0.200 0.000 0.831 55 L CB 1.397 43.581 42.059 0.208 0.000 1.217 55 L HN 0.364 nan 8.230 nan 0.000 0.420 56 F N 1.605 121.591 119.950 0.060 0.000 2.350 56 F HA 0.224 4.750 4.527 -0.000 0.000 0.365 56 F C 0.494 176.304 175.800 0.016 0.000 1.122 56 F CA -0.687 57.331 58.000 0.030 0.000 1.139 56 F CB 0.762 39.877 39.000 0.192 0.000 1.220 56 F HN 0.356 nan 8.300 nan 0.000 0.499 57 D N 2.877 123.226 120.400 -0.085 0.000 2.359 57 D HA 0.196 4.836 4.640 -0.000 0.000 0.230 57 D C 0.012 176.293 176.300 -0.031 0.000 1.118 57 D CA -0.070 53.914 54.000 -0.026 0.000 0.844 57 D CB 0.810 41.587 40.800 -0.039 0.000 1.059 57 D HN 0.533 nan 8.370 nan 0.000 0.493 58 T N 0.222 114.845 114.554 0.116 0.000 2.936 58 T HA 0.745 5.095 4.350 -0.000 0.000 0.282 58 T C 0.191 174.937 174.700 0.078 0.000 1.003 58 T CA -1.034 61.173 62.100 0.177 0.000 1.005 58 T CB 1.515 70.551 68.868 0.279 0.000 1.097 58 T HN 0.299 nan 8.240 nan 0.000 0.532 59 A N 0.389 123.246 122.820 0.061 0.000 2.320 59 A HA 0.611 4.931 4.320 -0.000 0.000 0.287 59 A C 1.417 179.113 177.584 0.186 0.000 1.181 59 A CA -0.309 51.745 52.037 0.030 0.000 0.831 59 A CB -0.080 18.793 19.000 -0.212 0.000 1.102 59 A HN 1.160 nan 8.150 nan 0.000 0.513 60 G N 1.472 110.387 108.800 0.191 0.000 2.712 60 G HA2 0.074 4.034 3.960 -0.000 0.000 0.212 60 G HA3 0.074 4.034 3.960 -0.000 0.000 0.212 60 G C 0.610 175.767 174.900 0.430 0.000 1.142 60 G CA 0.046 45.334 45.100 0.313 0.000 0.789 60 G HN 0.792 nan 8.290 nan 0.000 0.535 61 Q N 0.154 120.166 119.800 0.352 0.000 2.337 61 Q HA 0.132 4.472 4.340 -0.000 0.000 0.270 61 Q C 1.022 177.216 176.000 0.323 0.000 1.002 61 Q CA -0.151 55.850 55.803 0.331 0.000 0.888 61 Q CB 1.320 30.267 28.738 0.348 0.000 1.222 61 Q HN 0.413 nan 8.270 nan 0.000 0.400 62 E N 2.346 122.662 120.200 0.194 0.000 2.333 62 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 62 E C 0.046 176.675 176.600 0.047 0.000 1.007 62 E CA 1.087 57.548 56.400 0.100 0.000 0.845 62 E CB 0.307 30.029 29.700 0.036 0.000 0.766 62 E HN 0.638 nan 8.360 nan 0.000 0.507 63 D N -0.451 119.952 120.400 0.005 0.000 2.263 63 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 63 D C 0.389 176.459 176.300 -0.382 0.000 0.971 63 D CA 1.002 54.868 54.000 -0.223 0.000 0.867 63 D CB -0.162 40.412 40.800 -0.377 0.000 0.929 63 D HN 0.389 nan 8.370 nan 0.000 0.492 64 Y N 0.344 120.682 120.300 0.063 0.000 2.625 64 Y HA 0.163 4.713 4.550 -0.000 0.000 0.285 64 Y C 1.147 177.073 175.900 0.043 0.000 1.168 64 Y CA -0.449 57.685 58.100 0.056 0.000 1.250 64 Y CB 0.275 38.787 38.460 0.086 0.000 1.130 64 Y HN -0.198 nan 8.280 nan 0.000 0.526 65 D N 0.529 120.988 120.400 0.098 0.000 2.123 65 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 65 D C 1.952 178.273 176.300 0.034 0.000 0.992 65 D CA 1.386 55.422 54.000 0.060 0.000 0.833 65 D CB 0.090 40.894 40.800 0.007 0.000 0.954 65 D HN 0.338 nan 8.370 nan 0.000 0.455 66 R N -0.411 120.099 120.500 0.018 0.000 2.153 66 R HA 0.110 4.450 4.340 -0.000 0.000 0.218 66 R C 2.264 178.559 176.300 -0.008 0.000 1.072 66 R CA 0.384 56.489 56.100 0.007 0.000 0.990 66 R CB 0.069 30.368 30.300 -0.002 0.000 0.889 66 R HN 0.236 nan 8.270 nan 0.000 0.452 67 L N -0.407 120.828 121.223 0.021 0.000 2.253 67 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 67 L C 2.662 179.499 176.870 -0.055 0.000 1.078 67 L CA 0.409 55.255 54.840 0.011 0.000 0.805 67 L CB -0.319 41.808 42.059 0.113 0.000 0.963 67 L HN 0.087 nan 8.230 nan 0.000 0.459 68 R N 1.154 121.646 120.500 -0.014 0.000 2.094 68 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 68 R C -0.629 175.406 176.300 -0.442 0.000 1.137 68 R CA 1.905 57.961 56.100 -0.074 0.000 0.943 68 R CB -1.200 29.155 30.300 0.091 0.000 0.850 68 R HN 0.207 nan 8.270 nan 0.000 0.433 69 P HA -0.069 nan 4.420 nan 0.000 0.225 69 P C 0.882 177.724 177.300 -0.764 0.000 1.148 69 P CA 0.929 63.171 63.100 -1.430 0.000 0.779 69 P CB -0.082 30.863 31.700 -1.258 0.000 0.780 70 L N -1.337 119.649 121.223 -0.394 0.000 2.349 70 L HA -0.123 4.216 4.340 -0.000 0.000 0.220 70 L C 1.690 178.445 176.870 -0.192 0.000 1.130 70 L CA 1.179 55.888 54.840 -0.219 0.000 0.791 70 L CB -0.773 41.196 42.059 -0.151 0.000 0.918 70 L HN -0.014 nan 8.230 nan 0.000 0.444 71 S N -1.766 113.799 115.700 -0.226 0.000 2.575 71 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 71 S C 1.275 175.899 174.600 0.040 0.000 0.966 71 S CA -0.121 58.032 58.200 -0.079 0.000 0.911 71 S CB -0.006 63.218 63.200 0.039 0.000 0.780 71 S HN 0.332 nan 8.310 nan 0.000 0.514 72 Y N 1.168 121.411 120.300 -0.095 0.000 2.517 72 Y HA 0.253 4.803 4.550 -0.000 0.000 0.281 72 Y C -2.004 173.858 175.900 -0.064 0.000 1.125 72 Y CA -2.279 55.795 58.100 -0.043 0.000 1.283 72 Y CB -2.077 36.435 38.460 0.086 0.000 1.042 72 Y HN 0.129 nan 8.280 nan 0.000 0.547 73 P HA -0.052 nan 4.420 nan 0.000 0.262 73 P C 0.173 177.449 177.300 -0.039 0.000 1.182 73 P CA 0.946 64.065 63.100 0.032 0.000 0.761 73 P CB 0.293 32.000 31.700 0.011 0.000 0.795 74 Q N -1.000 118.788 119.800 -0.019 0.000 2.481 74 Q HA -0.175 4.165 4.340 -0.000 0.000 0.272 74 Q C -0.345 175.586 176.000 -0.114 0.000 1.157 74 Q CA 1.099 56.876 55.803 -0.044 0.000 0.935 74 Q CB -2.929 25.793 28.738 -0.028 0.000 1.338 74 Q HN 0.472 nan 8.270 nan 0.000 0.494 75 T N 0.965 115.414 114.554 -0.175 0.000 2.916 75 T HA 0.068 4.418 4.350 -0.000 0.000 0.303 75 T C 1.173 175.735 174.700 -0.230 0.000 1.025 75 T CA -0.105 61.788 62.100 -0.344 0.000 1.142 75 T CB 0.548 68.988 68.868 -0.714 0.000 0.947 75 T HN 0.080 nan 8.240 nan 0.000 0.544 76 D N 1.107 121.383 120.400 -0.207 0.000 2.277 76 D HA 0.147 4.786 4.640 -0.000 0.000 0.209 76 D C 0.430 176.668 176.300 -0.103 0.000 0.970 76 D CA 0.591 54.525 54.000 -0.110 0.000 0.874 76 D CB 0.653 41.411 40.800 -0.069 0.000 0.982 76 D HN 0.294 nan 8.370 nan 0.000 0.504 77 V N 0.438 120.244 119.914 -0.181 0.000 2.924 77 V HA 0.343 4.463 4.120 -0.000 0.000 0.300 77 V C -1.888 174.078 176.094 -0.214 0.000 1.227 77 V CA -0.778 61.463 62.300 -0.099 0.000 0.954 77 V CB 1.881 33.681 31.823 -0.038 0.000 1.055 77 V HN -0.197 nan 8.190 nan 0.000 0.429 78 F N 5.589 125.559 119.950 0.034 0.000 2.422 78 F HA 0.642 5.168 4.527 -0.000 0.000 0.333 78 F C 0.199 176.029 175.800 0.050 0.000 1.095 78 F CA -0.669 57.339 58.000 0.014 0.000 1.038 78 F CB 1.811 40.801 39.000 -0.017 0.000 1.156 78 F HN 0.259 nan 8.300 nan 0.000 0.483 79 L N 4.249 125.585 121.223 0.189 0.000 2.262 79 L HA 0.423 4.762 4.340 -0.000 0.000 0.288 79 L C -0.829 176.106 176.870 0.108 0.000 1.035 79 L CA -0.810 54.086 54.840 0.093 0.000 0.820 79 L CB 1.098 43.127 42.059 -0.050 0.000 1.204 79 L HN 0.282 nan 8.230 nan 0.000 0.424 80 V N 2.999 123.011 119.914 0.163 0.000 2.320 80 V HA 0.197 4.317 4.120 -0.000 0.000 0.265 80 V C 0.165 176.334 176.094 0.126 0.000 1.048 80 V CA -0.353 62.007 62.300 0.099 0.000 0.865 80 V CB 0.961 32.873 31.823 0.149 0.000 1.043 80 V HN 0.816 nan 8.190 nan 0.000 0.474 81 C N 6.244 125.546 119.300 0.003 0.000 2.366 81 C HA 0.871 5.331 4.460 -0.000 0.000 0.345 81 C C -0.091 175.002 174.990 0.170 0.000 1.209 81 C CA -0.796 58.242 59.018 0.034 0.000 2.050 81 C CB 0.336 28.036 27.740 -0.065 0.000 2.359 81 C HN 0.846 nan 8.230 nan 0.000 0.527 82 F N 0.026 120.026 119.950 0.084 0.000 2.626 82 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 82 F C -0.420 175.452 175.800 0.120 0.000 1.088 82 F CA -0.893 57.185 58.000 0.130 0.000 0.949 82 F CB 0.982 40.129 39.000 0.245 0.000 1.322 82 F HN 0.407 nan 8.300 nan 0.000 0.461 83 S N 1.307 117.108 115.700 0.168 0.000 2.475 83 S HA 0.372 4.842 4.470 -0.000 0.000 0.281 83 S C 1.028 175.716 174.600 0.146 0.000 1.198 83 S CA -0.203 58.022 58.200 0.041 0.000 1.063 83 S CB 1.032 64.282 63.200 0.083 0.000 0.972 83 S HN 1.404 nan 8.310 nan 0.000 0.486 84 V N 4.031 123.937 119.914 -0.014 0.000 2.867 84 V HA -0.032 4.088 4.120 -0.000 0.000 0.260 84 V C 1.238 177.392 176.094 0.101 0.000 1.099 84 V CA 1.807 64.169 62.300 0.103 0.000 1.122 84 V CB -1.163 30.673 31.823 0.022 0.000 0.708 84 V HN 0.953 nan 8.190 nan 0.000 0.490 85 V N -2.159 117.803 119.914 0.080 0.000 3.099 85 V HA 0.571 4.691 4.120 -0.000 0.000 0.356 85 V C 0.473 176.619 176.094 0.088 0.000 1.364 85 V CA 0.517 62.855 62.300 0.065 0.000 1.229 85 V CB -0.294 31.550 31.823 0.036 0.000 1.227 85 V HN 0.414 nan 8.190 nan 0.000 0.493 86 S N 1.199 116.986 115.700 0.145 0.000 2.389 86 S HA 0.551 5.021 4.470 -0.000 0.000 0.201 86 S C -1.802 172.919 174.600 0.202 0.000 1.422 86 S CA -0.808 57.486 58.200 0.156 0.000 1.216 86 S CB 1.700 64.999 63.200 0.165 0.000 1.130 86 S HN 0.291 nan 8.310 nan 0.000 0.465 87 P HA -0.139 nan 4.420 nan 0.000 0.216 87 P C 1.703 179.117 177.300 0.190 0.000 1.150 87 P CA 1.336 64.535 63.100 0.165 0.000 0.843 87 P CB 0.014 31.776 31.700 0.102 0.000 0.787 88 S N -0.630 115.158 115.700 0.147 0.000 2.402 88 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 88 S C 2.090 176.787 174.600 0.162 0.000 1.021 88 S CA 1.517 59.793 58.200 0.126 0.000 0.974 88 S CB -1.595 61.666 63.200 0.102 0.000 0.800 88 S HN 0.288 nan 8.310 nan 0.000 0.484 89 S N 1.014 116.848 115.700 0.222 0.000 2.387 89 S HA -0.020 4.450 4.470 -0.000 0.000 0.226 89 S C 1.594 176.368 174.600 0.290 0.000 1.026 89 S CA 0.621 58.995 58.200 0.290 0.000 0.972 89 S CB -0.947 62.446 63.200 0.322 0.000 0.814 89 S HN 0.480 nan 8.310 nan 0.000 0.477 90 F N 3.082 123.056 119.950 0.040 0.000 2.146 90 F HA -0.013 4.515 4.527 0.000 0.000 0.298 90 F C 2.519 178.218 175.800 -0.169 0.000 1.096 90 F CA 1.738 59.560 58.000 -0.295 0.000 1.275 90 F CB -0.817 37.950 39.000 -0.388 0.000 1.008 90 F HN 0.201 nan 8.300 nan 0.000 0.480 91 E N -0.008 120.127 120.200 -0.108 0.000 2.110 91 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 91 E C 1.856 178.368 176.600 -0.147 0.000 0.988 91 E CA 1.209 57.502 56.400 -0.178 0.000 0.804 91 E CB -0.728 28.947 29.700 -0.042 0.000 0.745 91 E HN 0.495 nan 8.360 nan 0.000 0.458 92 N N 0.171 118.858 118.700 -0.022 0.000 2.459 92 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 92 N C 1.757 177.313 175.510 0.076 0.000 1.046 92 N CA 0.583 53.636 53.050 0.006 0.000 0.904 92 N CB -0.205 38.353 38.487 0.119 0.000 0.964 92 N HN 0.175 nan 8.380 nan 0.000 0.444 93 V N 1.309 121.277 119.914 0.091 0.000 2.287 93 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 93 V C 2.480 178.549 176.094 -0.042 0.000 1.053 93 V CA 1.558 63.919 62.300 0.102 0.000 1.027 93 V CB -0.332 31.442 31.823 -0.083 0.000 0.646 93 V HN 0.322 nan 8.190 nan 0.000 0.447 94 K N -0.634 119.663 120.400 -0.172 0.000 2.062 94 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 94 K C 2.128 178.646 176.600 -0.137 0.000 1.051 94 K CA 1.131 57.321 56.287 -0.161 0.000 0.941 94 K CB 0.044 32.417 32.500 -0.212 0.000 0.719 94 K HN 0.386 nan 8.250 nan 0.000 0.440 95 E N 0.237 120.347 120.200 -0.149 0.000 2.170 95 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 95 E C 1.555 178.031 176.600 -0.206 0.000 0.981 95 E CA 0.916 57.223 56.400 -0.154 0.000 0.830 95 E CB 0.419 30.036 29.700 -0.139 0.000 0.775 95 E HN 0.264 nan 8.360 nan 0.000 0.470 96 K N -1.288 118.936 120.400 -0.292 0.000 2.485 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 96 K C 1.690 178.013 176.600 -0.462 0.000 1.344 96 K CA -0.036 55.955 56.287 -0.494 0.000 0.948 96 K CB 0.013 31.991 32.500 -0.870 0.000 1.454 96 K HN -0.049 nan 8.250 nan 0.000 0.502 97 W N 0.851 122.103 121.300 -0.079 0.000 2.480 97 W HA -0.017 4.643 4.660 -0.000 0.000 0.299 97 W C 1.902 178.282 176.519 -0.231 0.000 1.187 97 W CA 0.105 57.385 57.345 -0.108 0.000 1.347 97 W CB -0.177 29.239 29.460 -0.073 0.000 1.121 97 W HN -0.170 nan 8.180 nan 0.000 0.533 98 V N 1.234 121.108 119.914 -0.066 0.000 2.307 98 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 98 V C -0.612 175.350 176.094 -0.220 0.000 1.045 98 V CA 1.778 63.893 62.300 -0.308 0.000 1.024 98 V CB -2.084 29.544 31.823 -0.325 0.000 0.651 98 V HN -0.037 nan 8.190 nan 0.000 0.449 99 P HA -0.201 nan 4.420 nan 0.000 0.216 99 P C 1.652 178.927 177.300 -0.042 0.000 1.150 99 P CA 1.642 64.685 63.100 -0.095 0.000 0.843 99 P CB 0.099 31.732 31.700 -0.112 0.000 0.787 100 E N -0.030 120.157 120.200 -0.023 0.000 2.028 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 100 E C 1.969 178.686 176.600 0.195 0.000 0.988 100 E CA 1.107 57.586 56.400 0.131 0.000 0.799 100 E CB -0.465 29.335 29.700 0.166 0.000 0.755 100 E HN 0.227 nan 8.360 nan 0.000 0.447 101 I N -1.168 119.339 120.570 -0.106 0.000 2.439 101 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 101 I C 2.113 178.083 176.117 -0.245 0.000 1.139 101 I CA 1.153 62.179 61.300 -0.456 0.000 1.438 101 I CB -0.472 36.730 38.000 -1.329 0.000 1.085 101 I HN -0.045 nan 8.210 nan 0.000 0.427 102 T N 0.527 114.979 114.554 -0.169 0.000 2.622 102 T HA -0.268 4.081 4.350 -0.000 0.000 0.266 102 T C 1.839 176.550 174.700 0.020 0.000 1.047 102 T CA 2.390 64.454 62.100 -0.060 0.000 1.159 102 T CB -0.605 68.234 68.868 -0.048 0.000 0.863 102 T HN 0.581 nan 8.240 nan 0.000 0.422 103 H N 0.574 119.610 119.070 -0.056 0.000 2.321 103 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 103 H C 2.146 177.404 175.328 -0.117 0.000 1.102 103 H CA 2.211 58.197 56.048 -0.104 0.000 1.266 103 H CB -0.409 29.253 29.762 -0.166 0.000 1.363 103 H HN 0.570 nan 8.280 nan 0.000 0.492 104 H N -2.143 116.903 119.070 -0.040 0.000 2.384 104 H HA 0.208 4.764 4.556 -0.000 0.000 0.300 104 H C 0.543 175.887 175.328 0.026 0.000 1.057 104 H CA 1.246 57.285 56.048 -0.016 0.000 1.370 104 H CB 0.401 30.319 29.762 0.260 0.000 1.417 104 H HN 0.213 nan 8.280 nan 0.000 0.527 105 C N 1.909 121.309 119.300 0.166 0.000 3.003 105 C HA 0.226 4.685 4.460 -0.000 0.000 0.241 105 C C -1.515 173.535 174.990 0.100 0.000 1.224 105 C CA -1.343 57.771 59.018 0.161 0.000 1.560 105 C CB 0.983 28.918 27.740 0.324 0.000 1.768 105 C HN 0.378 nan 8.230 nan 0.000 0.440 106 P HA -0.066 nan 4.420 nan 0.000 0.218 106 P C 1.303 178.647 177.300 0.073 0.000 1.149 106 P CA 1.342 64.471 63.100 0.047 0.000 0.817 106 P CB 0.203 31.916 31.700 0.023 0.000 0.785 107 K N -1.427 119.018 120.400 0.076 0.000 2.397 107 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 107 K C 0.546 177.206 176.600 0.100 0.000 1.022 107 K CA 0.164 56.497 56.287 0.076 0.000 1.141 107 K CB -0.531 32.001 32.500 0.052 0.000 0.857 107 K HN 0.235 nan 8.250 nan 0.000 0.514 108 T N 3.922 118.564 114.554 0.146 0.000 2.799 108 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 108 T C -2.309 172.542 174.700 0.252 0.000 0.973 108 T CA -1.413 60.797 62.100 0.184 0.000 1.035 108 T CB 1.310 70.329 68.868 0.252 0.000 0.932 108 T HN 0.184 nan 8.240 nan 0.000 0.469 109 P HA 0.374 nan 4.420 nan 0.000 0.275 109 P C -1.006 176.477 177.300 0.306 0.000 1.228 109 P CA -0.443 62.761 63.100 0.173 0.000 0.786 109 P CB 0.454 32.187 31.700 0.054 0.000 0.927 110 F N 0.378 120.388 119.950 0.100 0.000 2.613 110 F HA 0.701 5.227 4.527 -0.000 0.000 0.314 110 F C -1.822 174.018 175.800 0.067 0.000 1.075 110 F CA -1.631 56.438 58.000 0.115 0.000 0.945 110 F CB 0.742 39.817 39.000 0.124 0.000 1.310 110 F HN -0.021 nan 8.300 nan 0.000 0.467 111 L N 2.792 124.085 121.223 0.117 0.000 2.334 111 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 111 L C -0.874 176.116 176.870 0.201 0.000 1.014 111 L CA -0.799 54.045 54.840 0.008 0.000 0.815 111 L CB 1.685 43.718 42.059 -0.043 0.000 1.268 111 L HN 0.746 nan 8.230 nan 0.000 0.428 112 L N 3.820 125.167 121.223 0.207 0.000 2.265 112 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 112 L C -0.794 176.244 176.870 0.280 0.000 1.058 112 L CA 0.072 55.148 54.840 0.394 0.000 0.809 112 L CB 1.091 43.470 42.059 0.533 0.000 1.179 112 L HN 0.316 nan 8.230 nan 0.000 0.429 113 V N 4.888 124.915 119.914 0.189 0.000 2.407 113 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 113 V C 0.575 176.523 176.094 -0.243 0.000 1.018 113 V CA -0.574 61.671 62.300 -0.092 0.000 0.842 113 V CB 1.278 33.007 31.823 -0.157 0.000 0.996 113 V HN 0.873 nan 8.190 nan 0.000 0.426 114 G N 2.914 111.471 108.800 -0.405 0.000 2.325 114 G HA2 0.590 4.550 3.960 -0.000 0.000 0.298 114 G HA3 0.590 4.550 3.960 -0.000 0.000 0.298 114 G C 0.081 174.733 174.900 -0.413 0.000 1.134 114 G CA -0.095 44.571 45.100 -0.723 0.000 0.876 114 G HN 0.764 nan 8.290 nan 0.000 0.452 115 T N -0.272 114.059 114.554 -0.370 0.000 2.949 115 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 115 T C 0.238 174.873 174.700 -0.109 0.000 1.034 115 T CA -0.558 61.435 62.100 -0.178 0.000 1.018 115 T CB 1.510 70.309 68.868 -0.116 0.000 1.135 115 T HN 0.686 nan 8.240 nan 0.000 0.532 116 Q N 0.022 119.797 119.800 -0.042 0.000 2.478 116 Q HA -0.163 4.177 4.340 -0.000 0.000 0.286 116 Q C 1.049 177.034 176.000 -0.025 0.000 1.299 116 Q CA 0.677 56.473 55.803 -0.011 0.000 0.826 116 Q CB -1.847 26.895 28.738 0.007 0.000 1.199 116 Q HN 0.851 nan 8.270 nan 0.000 0.451 117 I N -2.153 118.395 120.570 -0.038 0.000 2.830 117 I HA -0.154 4.016 4.170 -0.000 0.000 0.263 117 I C 1.711 177.815 176.117 -0.022 0.000 1.230 117 I CA 1.577 62.859 61.300 -0.030 0.000 1.480 117 I CB -0.365 37.615 38.000 -0.034 0.000 1.095 117 I HN 0.221 nan 8.210 nan 0.000 0.455 118 D N 1.994 122.379 120.400 -0.026 0.000 2.350 118 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 118 D C 1.843 178.128 176.300 -0.025 0.000 0.968 118 D CA 0.845 54.827 54.000 -0.030 0.000 0.894 118 D CB -0.226 40.546 40.800 -0.046 0.000 0.909 118 D HN 0.505 nan 8.370 nan 0.000 0.520 119 L N -0.343 120.870 121.223 -0.017 0.000 2.607 119 L HA 0.186 4.525 4.340 -0.000 0.000 0.228 119 L C 2.630 179.497 176.870 -0.005 0.000 1.123 119 L CA -0.287 54.547 54.840 -0.011 0.000 0.890 119 L CB 0.042 42.099 42.059 -0.003 0.000 1.103 119 L HN -0.151 nan 8.230 nan 0.000 0.468 120 R N 0.669 121.166 120.500 -0.005 0.000 2.091 120 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 120 R C 0.616 176.914 176.300 -0.004 0.000 1.136 120 R CA 1.688 57.787 56.100 -0.002 0.000 0.959 120 R CB -0.097 30.202 30.300 -0.002 0.000 0.856 120 R HN 0.340 nan 8.270 nan 0.000 0.437 121 D N -0.116 120.280 120.400 -0.007 0.000 2.342 121 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 121 D C -0.593 175.702 176.300 -0.008 0.000 1.101 121 D CA 0.076 54.072 54.000 -0.007 0.000 0.837 121 D CB 0.133 40.928 40.800 -0.009 0.000 0.938 121 D HN 0.051 nan 8.370 nan 0.000 0.508 122 D N 0.611 121.006 120.400 -0.008 0.000 2.339 122 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 122 D C -1.195 175.102 176.300 -0.005 0.000 1.214 122 D CA -1.936 52.059 54.000 -0.008 0.000 0.877 122 D CB 1.388 42.183 40.800 -0.009 0.000 1.111 122 D HN -0.055 nan 8.370 nan 0.000 0.478 123 P HA -0.181 nan 4.420 nan 0.000 0.215 123 P C 1.044 178.344 177.300 -0.001 0.000 1.153 123 P CA 1.147 64.245 63.100 -0.002 0.000 0.853 123 P CB -0.013 31.686 31.700 -0.003 0.000 0.788 124 S N -1.228 114.472 115.700 -0.001 0.000 2.522 124 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 124 S C 1.858 176.460 174.600 0.003 0.000 0.986 124 S CA 1.315 59.516 58.200 0.001 0.000 0.929 124 S CB -1.617 61.584 63.200 0.001 0.000 0.769 124 S HN 0.348 nan 8.310 nan 0.000 0.529 125 T N -1.303 113.252 114.554 0.003 0.000 3.044 125 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 125 T C 2.061 176.766 174.700 0.008 0.000 1.073 125 T CA 0.628 62.732 62.100 0.006 0.000 1.125 125 T CB -0.921 67.950 68.868 0.006 0.000 0.908 125 T HN 0.521 nan 8.240 nan 0.000 0.480 126 I N 1.565 122.138 120.570 0.005 0.000 2.361 126 I HA 0.094 4.264 4.170 -0.000 0.000 0.251 126 I C 2.478 178.598 176.117 0.006 0.000 1.133 126 I CA 2.241 63.544 61.300 0.005 0.000 1.413 126 I CB -1.331 36.671 38.000 0.002 0.000 1.073 126 I HN 0.616 nan 8.210 nan 0.000 0.424 127 E N 0.225 120.429 120.200 0.006 0.000 2.028 127 E HA -0.298 4.051 4.350 -0.000 0.000 0.191 127 E C 2.396 179.002 176.600 0.009 0.000 0.988 127 E CA 1.551 57.955 56.400 0.006 0.000 0.799 127 E CB -0.192 29.511 29.700 0.005 0.000 0.755 127 E HN 0.736 nan 8.360 nan 0.000 0.447 128 K N 0.492 120.898 120.400 0.010 0.000 2.113 128 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 128 K C 2.294 178.903 176.600 0.015 0.000 1.047 128 K CA 1.296 57.591 56.287 0.012 0.000 0.928 128 K CB -0.136 32.371 32.500 0.013 0.000 0.716 128 K HN 0.195 nan 8.250 nan 0.000 0.446 129 L N 0.149 121.382 121.223 0.016 0.000 2.056 129 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 129 L C 2.553 179.433 176.870 0.015 0.000 1.078 129 L CA 1.135 55.987 54.840 0.019 0.000 0.749 129 L CB -0.408 41.663 42.059 0.019 0.000 0.901 129 L HN 0.232 nan 8.230 nan 0.000 0.433 130 A N -0.540 122.287 122.820 0.012 0.000 2.067 130 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 130 A C 2.456 180.046 177.584 0.010 0.000 1.158 130 A CA 1.575 53.617 52.037 0.010 0.000 0.661 130 A CB -0.368 18.636 19.000 0.007 0.000 0.801 130 A HN 0.187 nan 8.150 nan 0.000 0.452 131 K N 0.177 120.583 120.400 0.011 0.000 2.211 131 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 131 K C 0.687 177.294 176.600 0.012 0.000 1.050 131 K CA 1.222 57.516 56.287 0.011 0.000 0.945 131 K CB -0.573 31.934 32.500 0.011 0.000 0.732 131 K HN 0.702 nan 8.250 nan 0.000 0.451 132 N N 0.358 119.067 118.700 0.015 0.000 2.389 132 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 132 N C -0.143 175.376 175.510 0.016 0.000 1.191 132 N CA 0.723 53.783 53.050 0.016 0.000 0.885 132 N CB 1.017 39.516 38.487 0.020 0.000 1.162 132 N HN 0.449 nan 8.380 nan 0.000 0.512 133 K N 0.580 120.988 120.400 0.013 0.000 3.278 133 K HA -0.242 4.077 4.320 -0.000 0.000 0.270 133 K C 0.150 176.758 176.600 0.014 0.000 0.955 133 K CA 1.646 57.941 56.287 0.012 0.000 0.723 133 K CB -2.679 29.828 32.500 0.010 0.000 1.382 133 K HN 0.745 nan 8.250 nan 0.000 0.461 134 Q N -1.293 118.516 119.800 0.015 0.000 2.605 134 Q HA 0.822 5.162 4.340 -0.000 0.000 0.296 134 Q C -0.304 175.704 176.000 0.013 0.000 1.056 134 Q CA -1.031 54.782 55.803 0.017 0.000 0.778 134 Q CB 1.683 30.437 28.738 0.026 0.000 1.497 134 Q HN 0.617 nan 8.270 nan 0.000 0.443 135 K N -1.276 119.130 120.400 0.010 0.000 2.533 135 K HA 0.667 4.987 4.320 -0.000 0.000 0.272 135 K C -3.050 173.549 176.600 -0.002 0.000 0.985 135 K CA -2.027 54.261 56.287 0.003 0.000 0.876 135 K CB 1.348 33.846 32.500 -0.004 0.000 1.452 135 K HN 0.257 nan 8.250 nan 0.000 0.439 136 P HA 0.025 nan 4.420 nan 0.000 0.269 136 P C -0.424 176.848 177.300 -0.045 0.000 1.217 136 P CA -0.333 62.764 63.100 -0.006 0.000 0.783 136 P CB 0.250 31.950 31.700 -0.000 0.000 0.898 137 I N 1.117 121.648 120.570 -0.065 0.000 2.371 137 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 137 I C 1.206 177.256 176.117 -0.111 0.000 1.028 137 I CA -0.051 61.134 61.300 -0.192 0.000 1.345 137 I CB -0.019 37.761 38.000 -0.368 0.000 1.407 137 I HN 0.391 nan 8.210 nan 0.000 0.501 138 T N 4.423 118.900 114.554 -0.128 0.000 2.868 138 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 138 T C -1.759 172.894 174.700 -0.078 0.000 1.028 138 T CA -1.416 60.642 62.100 -0.069 0.000 1.059 138 T CB 0.987 69.820 68.868 -0.058 0.000 0.991 138 T HN 0.326 nan 8.240 nan 0.000 0.531 139 P HA -0.001 nan 4.420 nan 0.000 0.215 139 P C 1.913 179.165 177.300 -0.079 0.000 1.153 139 P CA 1.848 64.955 63.100 0.011 0.000 0.853 139 P CB -0.342 31.432 31.700 0.122 0.000 0.788 140 E N -0.252 119.920 120.200 -0.045 0.000 2.086 140 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 140 E C 1.992 178.547 176.600 -0.075 0.000 1.012 140 E CA 2.532 58.906 56.400 -0.044 0.000 0.812 140 E CB -2.254 27.430 29.700 -0.026 0.000 0.743 140 E HN 0.291 nan 8.360 nan 0.000 0.453 141 T N 0.038 114.528 114.554 -0.106 0.000 2.777 141 T HA 0.157 4.507 4.350 -0.000 0.000 0.266 141 T C 2.414 177.059 174.700 -0.091 0.000 1.040 141 T CA 1.639 63.680 62.100 -0.098 0.000 1.141 141 T CB -0.476 68.289 68.868 -0.171 0.000 0.868 141 T HN 0.636 nan 8.240 nan 0.000 0.444 142 A N 1.811 124.469 122.820 -0.269 0.000 1.917 142 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 142 A C 2.194 179.548 177.584 -0.382 0.000 1.182 142 A CA 1.855 53.671 52.037 -0.368 0.000 0.633 142 A CB -0.636 17.824 19.000 -0.901 0.000 0.819 142 A HN 0.584 nan 8.150 nan 0.000 0.448 143 E N -0.738 119.252 120.200 -0.350 0.000 2.150 143 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 143 E C 2.088 178.670 176.600 -0.029 0.000 0.985 143 E CA 1.106 57.432 56.400 -0.123 0.000 0.814 143 E CB -0.082 29.601 29.700 -0.027 0.000 0.752 143 E HN 0.633 nan 8.360 nan 0.000 0.466 144 K N 0.756 121.143 120.400 -0.023 0.000 2.057 144 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 144 K C 2.192 178.804 176.600 0.020 0.000 1.050 144 K CA 0.725 57.016 56.287 0.007 0.000 0.935 144 K CB -0.053 32.454 32.500 0.013 0.000 0.715 144 K HN 0.046 nan 8.250 nan 0.000 0.439 145 L N 1.084 122.329 121.223 0.037 0.000 2.046 145 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 145 L C 2.208 179.106 176.870 0.047 0.000 1.077 145 L CA 2.015 56.868 54.840 0.021 0.000 0.747 145 L CB -0.645 41.408 42.059 -0.009 0.000 0.896 145 L HN 0.208 nan 8.230 nan 0.000 0.432 146 A N -0.327 122.534 122.820 0.068 0.000 1.877 146 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 146 A C 2.646 180.251 177.584 0.036 0.000 1.186 146 A CA 2.552 54.642 52.037 0.088 0.000 0.620 146 A CB -0.963 18.117 19.000 0.134 0.000 0.822 146 A HN 0.459 nan 8.150 nan 0.000 0.443 147 R N -0.068 120.448 120.500 0.027 0.000 2.081 147 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 147 R C 1.747 178.058 176.300 0.019 0.000 1.131 147 R CA 2.086 58.194 56.100 0.014 0.000 0.960 147 R CB -1.596 28.712 30.300 0.013 0.000 0.856 147 R HN 0.573 nan 8.270 nan 0.000 0.436 148 D N -0.825 119.590 120.400 0.026 0.000 2.347 148 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 148 D C 1.092 177.418 176.300 0.043 0.000 0.976 148 D CA 0.725 54.739 54.000 0.024 0.000 0.884 148 D CB 0.484 41.291 40.800 0.011 0.000 0.915 148 D HN 0.316 nan 8.370 nan 0.000 0.526 149 L N -0.844 120.428 121.223 0.082 0.000 2.878 149 L HA 0.287 4.627 4.340 -0.000 0.000 0.253 149 L C 0.038 177.088 176.870 0.300 0.000 1.135 149 L CA 0.252 55.178 54.840 0.142 0.000 0.943 149 L CB 0.627 42.771 42.059 0.141 0.000 1.307 149 L HN -0.262 nan 8.230 nan 0.000 0.545 150 K N 0.274 120.870 120.400 0.327 0.000 3.088 150 K HA 0.561 4.880 4.320 -0.000 0.000 0.193 150 K C -0.666 175.873 176.600 -0.102 0.000 1.176 150 K CA -0.053 56.290 56.287 0.094 0.000 0.907 150 K CB 0.545 33.095 32.500 0.084 0.000 1.139 150 K HN 0.032 nan 8.250 nan 0.000 0.597 151 A N 1.232 123.866 122.820 -0.309 0.000 2.327 151 A HA 0.237 4.557 4.320 -0.000 0.000 0.255 151 A C 1.309 178.624 177.584 -0.450 0.000 1.099 151 A CA -0.410 51.101 52.037 -0.878 0.000 0.801 151 A CB 0.516 19.096 19.000 -0.700 0.000 1.062 151 A HN 0.332 nan 8.150 nan 0.000 0.496 152 V N 0.325 119.967 119.914 -0.452 0.000 2.261 152 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 152 V C 1.106 177.119 176.094 -0.135 0.000 1.047 152 V CA 2.585 64.757 62.300 -0.215 0.000 1.015 152 V CB -1.146 30.579 31.823 -0.163 0.000 0.642 152 V HN 1.065 nan 8.190 nan 0.000 0.446 153 K N -1.944 118.382 120.400 -0.123 0.000 2.580 153 K HA 0.352 4.672 4.320 -0.000 0.000 0.288 153 K C -1.578 175.053 176.600 0.051 0.000 1.041 153 K CA -0.848 55.422 56.287 -0.028 0.000 0.855 153 K CB 1.391 33.877 32.500 -0.023 0.000 1.543 153 K HN -0.097 nan 8.250 nan 0.000 0.388 154 Y N 1.309 121.599 120.300 -0.017 0.000 2.352 154 Y HA 0.552 5.101 4.550 -0.000 0.000 0.339 154 Y C -1.033 174.866 175.900 -0.002 0.000 0.992 154 Y CA -0.533 57.583 58.100 0.026 0.000 1.100 154 Y CB 1.651 40.158 38.460 0.077 0.000 1.192 154 Y HN 0.599 nan 8.280 nan 0.000 0.458 155 V N 3.205 122.699 119.914 -0.700 0.000 2.962 155 V HA 0.822 4.942 4.120 -0.000 0.000 0.313 155 V C -1.255 174.305 176.094 -0.891 0.000 1.099 155 V CA -0.974 60.929 62.300 -0.661 0.000 0.971 155 V CB 1.803 33.418 31.823 -0.347 0.000 1.028 155 V HN 0.888 nan 8.190 nan 0.000 0.430 156 E N 1.854 121.693 120.200 -0.600 0.000 2.429 156 E HA 0.886 5.236 4.350 -0.000 0.000 0.276 156 E C -0.887 175.572 176.600 -0.234 0.000 0.953 156 E CA -0.685 55.464 56.400 -0.418 0.000 0.787 156 E CB 2.347 31.858 29.700 -0.316 0.000 1.307 156 E HN 1.587 nan 8.360 nan 0.000 0.458 157 C N -0.897 118.299 119.300 -0.173 0.000 3.259 157 C HA 0.842 5.302 4.460 -0.000 0.000 0.344 157 C C -1.141 173.812 174.990 -0.062 0.000 1.401 157 C CA -0.631 58.326 59.018 -0.102 0.000 1.219 157 C CB 1.116 28.798 27.740 -0.095 0.000 1.521 157 C HN 0.732 nan 8.230 nan 0.000 0.455 158 S N -0.063 115.624 115.700 -0.021 0.000 2.659 158 S HA 0.651 5.121 4.470 -0.000 0.000 0.312 158 S C 0.768 175.404 174.600 0.060 0.000 1.114 158 S CA 0.329 58.533 58.200 0.007 0.000 1.063 158 S CB 1.399 64.590 63.200 -0.014 0.000 0.996 158 S HN 2.123 nan 8.310 nan 0.000 0.478 159 A N 4.695 127.594 122.820 0.132 0.000 1.933 159 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 159 A C 1.868 179.623 177.584 0.285 0.000 1.175 159 A CA 1.477 53.662 52.037 0.246 0.000 0.628 159 A CB -0.664 18.529 19.000 0.322 0.000 0.814 159 A HN 0.848 nan 8.150 nan 0.000 0.444 160 L N 0.205 121.479 121.223 0.086 0.000 2.005 160 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 160 L C 2.712 179.478 176.870 -0.174 0.000 1.072 160 L CA 2.969 57.592 54.840 -0.363 0.000 0.744 160 L CB -0.908 40.798 42.059 -0.588 0.000 0.895 160 L HN 0.527 nan 8.230 nan 0.000 0.433 161 T N -4.194 110.304 114.554 -0.093 0.000 3.067 161 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 161 T C 1.038 175.731 174.700 -0.011 0.000 1.105 161 T CA 0.625 62.691 62.100 -0.057 0.000 1.104 161 T CB -0.136 68.702 68.868 -0.050 0.000 0.925 161 T HN 0.574 nan 8.240 nan 0.000 0.498 162 Q N -0.316 119.496 119.800 0.021 0.000 2.424 162 Q HA -0.182 4.158 4.340 -0.000 0.000 0.234 162 Q C 0.040 176.059 176.000 0.032 0.000 0.748 162 Q CA 0.861 56.694 55.803 0.050 0.000 1.286 162 Q CB -1.795 26.977 28.738 0.057 0.000 1.494 162 Q HN 0.701 nan 8.270 nan 0.000 0.683 163 K N 0.700 121.105 120.400 0.008 0.000 2.395 163 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 163 K C 1.179 177.772 176.600 -0.011 0.000 1.068 163 K CA 1.251 57.536 56.287 -0.004 0.000 1.039 163 K CB -0.101 32.390 32.500 -0.016 0.000 0.924 163 K HN 0.392 nan 8.250 nan 0.000 0.468 164 G N 3.509 112.304 108.800 -0.009 0.000 2.179 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 164 G C 0.411 175.294 174.900 -0.027 0.000 0.977 164 G CA 0.313 45.394 45.100 -0.032 0.000 0.641 164 G HN 0.616 nan 8.290 nan 0.000 0.533 165 L N 0.896 122.136 121.223 0.028 0.000 2.023 165 L HA 0.290 4.630 4.340 -0.000 0.000 0.205 165 L C 2.639 179.594 176.870 0.141 0.000 1.073 165 L CA 3.089 57.978 54.840 0.082 0.000 0.745 165 L CB -0.570 41.582 42.059 0.155 0.000 0.900 165 L HN 0.326 nan 8.230 nan 0.000 0.435 166 K N -0.496 120.014 120.400 0.183 0.000 2.063 166 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 166 K C 2.138 178.799 176.600 0.102 0.000 1.048 166 K CA 1.719 58.144 56.287 0.230 0.000 0.928 166 K CB -0.392 32.238 32.500 0.216 0.000 0.713 166 K HN 0.533 nan 8.250 nan 0.000 0.442 167 N N 0.357 119.076 118.700 0.032 0.000 2.137 167 N HA -0.168 4.571 4.740 -0.000 0.000 0.190 167 N C 1.662 177.113 175.510 -0.098 0.000 1.017 167 N CA 1.359 54.393 53.050 -0.026 0.000 0.859 167 N CB 0.082 38.542 38.487 -0.045 0.000 1.002 167 N HN 0.037 nan 8.380 nan 0.000 0.428 168 V N 0.537 120.346 119.914 -0.174 0.000 2.295 168 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 168 V C 1.806 177.638 176.094 -0.437 0.000 1.049 168 V CA 1.637 63.723 62.300 -0.357 0.000 1.024 168 V CB -0.717 30.787 31.823 -0.532 0.000 0.648 168 V HN 0.227 nan 8.190 nan 0.000 0.447 169 F N 0.254 120.023 119.950 -0.303 0.000 2.259 169 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 169 F C 2.196 177.888 175.800 -0.181 0.000 1.088 169 F CA 1.205 58.996 58.000 -0.349 0.000 1.358 169 F CB -0.545 37.954 39.000 -0.836 0.000 1.040 169 F HN 0.192 nan 8.300 nan 0.000 0.505 170 D N 0.136 120.559 120.400 0.039 0.000 2.144 170 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 170 D C 2.099 178.389 176.300 -0.016 0.000 0.984 170 D CA 1.088 55.108 54.000 0.034 0.000 0.834 170 D CB -0.274 40.550 40.800 0.040 0.000 0.955 170 D HN 0.259 nan 8.370 nan 0.000 0.465 171 E N 0.379 120.544 120.200 -0.058 0.000 2.208 171 E HA -0.035 4.314 4.350 -0.000 0.000 0.193 171 E C 2.006 178.559 176.600 -0.077 0.000 0.988 171 E CA 0.554 56.910 56.400 -0.073 0.000 0.828 171 E CB -0.013 29.628 29.700 -0.098 0.000 0.763 171 E HN 0.210 nan 8.360 nan 0.000 0.478 172 A N 1.412 124.177 122.820 -0.092 0.000 1.873 172 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 172 A C 2.281 179.841 177.584 -0.040 0.000 1.186 172 A CA 0.792 52.785 52.037 -0.073 0.000 0.616 172 A CB -0.575 18.371 19.000 -0.090 0.000 0.823 172 A HN 0.119 nan 8.150 nan 0.000 0.442 173 I N -0.222 120.335 120.570 -0.021 0.000 2.163 173 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 173 I C 2.394 178.463 176.117 -0.080 0.000 1.085 173 I CA 1.307 62.579 61.300 -0.047 0.000 1.347 173 I CB -0.333 37.655 38.000 -0.020 0.000 1.044 173 I HN 0.295 nan 8.210 nan 0.000 0.408 174 L N 0.269 121.457 121.223 -0.058 0.000 2.093 174 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 174 L C 2.829 179.666 176.870 -0.055 0.000 1.085 174 L CA 1.208 56.014 54.840 -0.057 0.000 0.755 174 L CB -0.701 41.334 42.059 -0.040 0.000 0.904 174 L HN 0.248 nan 8.230 nan 0.000 0.435 175 A N 0.062 122.851 122.820 -0.053 0.000 1.902 175 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 175 A C 2.512 180.071 177.584 -0.042 0.000 1.181 175 A CA 1.768 53.778 52.037 -0.045 0.000 0.623 175 A CB -0.632 18.342 19.000 -0.044 0.000 0.818 175 A HN 0.403 nan 8.150 nan 0.000 0.443 176 A N -0.485 122.302 122.820 -0.055 0.000 1.929 176 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 176 A C 2.101 179.641 177.584 -0.073 0.000 1.176 176 A CA 1.368 53.368 52.037 -0.061 0.000 0.628 176 A CB -0.461 18.495 19.000 -0.073 0.000 0.816 176 A HN 0.463 nan 8.150 nan 0.000 0.444 177 L N -0.263 120.898 121.223 -0.102 0.000 2.270 177 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 177 L C 1.491 178.332 176.870 -0.049 0.000 1.104 177 L CA 0.450 55.228 54.840 -0.104 0.000 0.804 177 L CB -0.607 41.350 42.059 -0.169 0.000 0.937 177 L HN 0.603 nan 8.230 nan 0.000 0.450 178 E N 0.000 120.176 120.200 -0.040 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 178 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440