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 1ydo_1_D DATA FIRST_RESID 2 DATA SEQUENCE PYPKKVTIKE VGPRDGLQNE PVWIATEDKI TWINQLSRTG LSYIEITSFV DATA SEQUENCE HPKWIPALRD AIDVAKGIDR EKGVTYAALV PNQRGLENAL EGGINEACVF DATA SEQUENCE XSASETHNRK NINKSTSESL HILKQVNNDA QKANLTTRAY LSTVFGCPYE DATA SEQUENCE KDVPIEQVIR LSEALFEFGI SELSLGDTIG AANPAQVETV LEALLARFPA DATA SEQUENCE NQIALHFHDT RGTALANXVT ALQXGITVFD GSAGGLGGCP YAPGSSGNAA DATA SEQUENCE TEDIVYXLEQ XDIKTNVKLE KLLSAAKWIE EKXGKPLPSR NLQVFKS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.221 177.300 -0.132 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 Y N 2.362 122.669 120.300 0.012 0.000 2.702 3 Y HA 0.162 4.712 4.550 -0.000 0.000 0.336 3 Y C -0.766 175.146 175.900 0.020 0.000 1.235 3 Y CA -0.293 57.818 58.100 0.019 0.000 1.492 3 Y CB -0.110 38.355 38.460 0.008 0.000 1.308 3 Y HN 0.208 nan 8.280 nan 0.000 0.589 4 P HA -0.046 nan 4.420 nan 0.000 0.269 4 P C -0.109 177.250 177.300 0.099 0.000 1.217 4 P CA -0.217 62.955 63.100 0.119 0.000 0.783 4 P CB 1.067 32.840 31.700 0.122 0.000 0.898 5 K N 0.418 120.857 120.400 0.064 0.000 2.186 5 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 5 K C 0.984 177.606 176.600 0.036 0.000 1.052 5 K CA 1.166 57.480 56.287 0.045 0.000 0.965 5 K CB 0.117 32.636 32.500 0.031 0.000 0.746 5 K HN 0.379 nan 8.250 nan 0.000 0.457 6 K N 0.687 121.112 120.400 0.041 0.000 2.464 6 K HA 0.347 4.667 4.320 -0.000 0.000 0.253 6 K C -1.569 175.063 176.600 0.053 0.000 0.933 6 K CA -0.650 55.659 56.287 0.035 0.000 0.801 6 K CB 2.305 34.819 32.500 0.023 0.000 1.271 6 K HN -0.288 nan 8.250 nan 0.000 0.430 7 V N 2.593 122.543 119.914 0.059 0.000 2.623 7 V HA 0.317 4.436 4.120 -0.000 0.000 0.304 7 V C -0.528 175.611 176.094 0.075 0.000 1.054 7 V CA -0.854 61.503 62.300 0.096 0.000 0.882 7 V CB 2.136 34.062 31.823 0.173 0.000 1.002 7 V HN 0.897 nan 8.190 nan 0.000 0.424 8 T N 3.808 118.390 114.554 0.046 0.000 2.749 8 T HA 0.712 5.061 4.350 -0.000 0.000 0.295 8 T C -0.264 174.447 174.700 0.018 0.000 0.936 8 T CA -0.305 61.801 62.100 0.010 0.000 1.060 8 T CB 0.766 69.611 68.868 -0.037 0.000 0.904 8 T HN 0.664 nan 8.240 nan 0.000 0.500 9 I N -0.355 120.230 120.570 0.024 0.000 2.412 9 I HA 0.634 4.804 4.170 -0.000 0.000 0.296 9 I C -0.545 175.556 176.117 -0.027 0.000 0.987 9 I CA -1.168 60.154 61.300 0.037 0.000 1.180 9 I CB 1.537 39.578 38.000 0.069 0.000 1.340 9 I HN 0.395 nan 8.210 nan 0.000 0.455 10 K N 4.409 124.763 120.400 -0.076 0.000 2.235 10 K HA 0.356 4.675 4.320 -0.000 0.000 0.266 10 K C -0.806 175.807 176.600 0.022 0.000 0.980 10 K CA -0.708 55.525 56.287 -0.090 0.000 0.849 10 K CB 1.947 34.184 32.500 -0.438 0.000 1.098 10 K HN 0.591 nan 8.250 nan 0.000 0.445 11 E N 2.234 122.487 120.200 0.088 0.000 2.259 11 E HA 0.070 4.419 4.350 -0.000 0.000 0.281 11 E C 0.008 176.663 176.600 0.092 0.000 1.037 11 E CA -0.358 56.075 56.400 0.055 0.000 0.854 11 E CB 0.911 30.600 29.700 -0.019 0.000 1.051 11 E HN 0.405 nan 8.360 nan 0.000 0.409 12 V N 2.176 122.143 119.914 0.088 0.000 3.199 12 V HA 0.466 4.586 4.120 -0.000 0.000 0.331 12 V C 1.124 177.300 176.094 0.135 0.000 1.446 12 V CA 0.324 62.691 62.300 0.113 0.000 1.120 12 V CB 0.430 32.313 31.823 0.101 0.000 1.051 12 V HN 0.588 nan 8.190 nan 0.000 0.495 13 G N 2.412 111.302 108.800 0.151 0.000 2.421 13 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 13 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 13 G C 0.215 175.315 174.900 0.332 0.000 1.171 13 G CA 1.429 46.692 45.100 0.271 0.000 0.775 13 G HN 0.613 nan 8.290 nan 0.000 0.543 14 P HA -0.083 nan 4.420 nan 0.000 0.226 14 P C 1.280 178.684 177.300 0.173 0.000 1.146 14 P CA 0.972 64.260 63.100 0.313 0.000 0.773 14 P CB 0.203 31.973 31.700 0.116 0.000 0.772 15 R N -0.062 120.515 120.500 0.128 0.000 2.006 15 R HA 0.031 4.371 4.340 -0.000 0.000 0.181 15 R C 1.801 178.141 176.300 0.067 0.000 1.617 15 R CA 0.319 56.462 56.100 0.073 0.000 1.276 15 R CB -0.802 29.528 30.300 0.050 0.000 1.107 15 R HN -0.191 nan 8.270 nan 0.000 0.474 16 D N 0.058 120.501 120.400 0.072 0.000 2.221 16 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 16 D C 1.461 177.814 176.300 0.090 0.000 0.982 16 D CA 1.418 55.460 54.000 0.071 0.000 0.857 16 D CB -0.199 40.687 40.800 0.143 0.000 0.934 16 D HN 0.498 nan 8.370 nan 0.000 0.475 17 G N -0.150 108.723 108.800 0.122 0.000 2.417 17 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 17 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 17 G C 1.464 176.409 174.900 0.075 0.000 1.187 17 G CA 0.147 45.315 45.100 0.112 0.000 0.804 17 G HN 0.228 nan 8.290 nan 0.000 0.534 18 L N 1.534 122.813 121.223 0.093 0.000 2.093 18 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 18 L C 2.979 179.877 176.870 0.047 0.000 1.085 18 L CA 1.883 56.753 54.840 0.051 0.000 0.755 18 L CB -0.916 41.182 42.059 0.065 0.000 0.904 18 L HN 0.615 nan 8.230 nan 0.000 0.435 19 Q N -1.859 117.974 119.800 0.054 0.000 2.488 19 Q HA -0.114 4.226 4.340 -0.000 0.000 0.211 19 Q C 0.903 176.933 176.000 0.049 0.000 0.967 19 Q CA 1.279 57.115 55.803 0.055 0.000 0.926 19 Q CB -0.280 28.483 28.738 0.042 0.000 0.992 19 Q HN 0.331 nan 8.270 nan 0.000 0.506 20 N N 0.184 118.907 118.700 0.037 0.000 2.203 20 N HA 0.089 4.829 4.740 -0.000 0.000 0.207 20 N C -1.015 174.507 175.510 0.019 0.000 1.130 20 N CA 0.033 53.099 53.050 0.026 0.000 0.861 20 N CB 0.759 39.252 38.487 0.009 0.000 1.005 20 N HN 0.163 nan 8.380 nan 0.000 0.507 21 E N 0.664 120.877 120.200 0.021 0.000 2.151 21 E HA 0.231 4.581 4.350 -0.000 0.000 0.275 21 E C -2.109 174.506 176.600 0.026 0.000 0.936 21 E CA -1.906 54.499 56.400 0.008 0.000 0.777 21 E CB 1.555 31.245 29.700 -0.016 0.000 1.108 21 E HN 0.085 nan 8.360 nan 0.000 0.401 22 P HA 0.079 nan 4.420 nan 0.000 0.261 22 P C -0.433 176.892 177.300 0.042 0.000 1.650 22 P CA 0.108 63.229 63.100 0.035 0.000 0.846 22 P CB 0.056 31.770 31.700 0.023 0.000 1.758 23 V N -0.068 119.877 119.914 0.051 0.000 2.851 23 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 23 V C -1.065 175.096 176.094 0.112 0.000 1.129 23 V CA -0.842 61.496 62.300 0.063 0.000 0.932 23 V CB 2.612 34.436 31.823 0.001 0.000 1.024 23 V HN 0.162 nan 8.190 nan 0.000 0.426 24 W N 6.076 127.362 121.300 -0.022 0.000 2.331 24 W HA 0.649 5.308 4.660 -0.000 0.000 0.306 24 W C -0.641 175.867 176.519 -0.018 0.000 1.162 24 W CA -0.739 56.598 57.345 -0.014 0.000 1.232 24 W CB 0.791 30.247 29.460 -0.007 0.000 1.235 24 W HN 0.328 nan 8.180 nan 0.000 0.479 25 I N 6.774 126.911 120.570 -0.721 0.000 2.342 25 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 25 I C 0.939 176.280 176.117 -1.293 0.000 1.010 25 I CA -0.794 60.082 61.300 -0.707 0.000 1.308 25 I CB 0.078 37.837 38.000 -0.403 0.000 1.400 25 I HN 0.618 nan 8.210 nan 0.000 0.488 26 A N 4.709 126.923 122.820 -1.010 0.000 2.584 26 A HA -0.015 4.305 4.320 -0.000 0.000 0.239 26 A C 1.684 178.933 177.584 -0.560 0.000 1.043 26 A CA 0.777 52.249 52.037 -0.941 0.000 0.756 26 A CB -0.058 18.776 19.000 -0.276 0.000 0.963 26 A HN 0.909 nan 8.150 nan 0.000 0.511 27 T N 0.797 115.150 114.554 -0.335 0.000 2.685 27 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 27 T C 1.631 176.318 174.700 -0.022 0.000 1.034 27 T CA 2.331 64.399 62.100 -0.053 0.000 1.149 27 T CB -0.353 68.605 68.868 0.149 0.000 0.860 27 T HN 0.718 nan 8.240 nan 0.000 0.449 28 E N 1.123 121.325 120.200 0.003 0.000 2.031 28 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 28 E C 2.185 178.818 176.600 0.055 0.000 0.994 28 E CA 1.406 57.827 56.400 0.034 0.000 0.800 28 E CB -0.759 28.972 29.700 0.052 0.000 0.752 28 E HN 0.598 nan 8.360 nan 0.000 0.447 29 D N 1.001 121.444 120.400 0.071 0.000 2.149 29 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 29 D C 1.850 178.282 176.300 0.220 0.000 1.001 29 D CA 1.090 55.224 54.000 0.224 0.000 0.849 29 D CB -0.167 40.733 40.800 0.167 0.000 0.939 29 D HN 0.182 nan 8.370 nan 0.000 0.449 30 K N 0.159 120.619 120.400 0.099 0.000 2.020 30 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 30 K C 2.369 179.059 176.600 0.151 0.000 1.050 30 K CA 0.934 57.314 56.287 0.156 0.000 0.929 30 K CB -0.275 32.260 32.500 0.058 0.000 0.714 30 K HN 0.209 nan 8.250 nan 0.000 0.443 31 I N 1.015 121.624 120.570 0.065 0.000 2.127 31 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 31 I C 2.290 178.395 176.117 -0.020 0.000 1.075 31 I CA 1.547 62.856 61.300 0.016 0.000 1.334 31 I CB -0.829 37.172 38.000 0.002 0.000 1.040 31 I HN 0.216 nan 8.210 nan 0.000 0.405 32 T N -0.394 114.144 114.554 -0.028 0.000 2.737 32 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 32 T C 1.383 175.901 174.700 -0.303 0.000 1.040 32 T CA 1.703 63.706 62.100 -0.161 0.000 1.142 32 T CB -0.438 68.331 68.868 -0.166 0.000 0.861 32 T HN 0.536 nan 8.240 nan 0.000 0.456 33 W N 1.511 122.558 121.300 -0.421 0.000 2.453 33 W HA 0.200 4.860 4.660 -0.000 0.000 0.289 33 W C 1.697 178.107 176.519 -0.181 0.000 1.215 33 W CA -0.073 57.044 57.345 -0.380 0.000 1.297 33 W CB -0.465 28.960 29.460 -0.058 0.000 1.113 33 W HN 0.173 nan 8.180 nan 0.000 0.551 34 I N 0.635 121.105 120.570 -0.166 0.000 2.493 34 I HA -0.280 3.889 4.170 -0.000 0.000 0.254 34 I C 1.876 177.875 176.117 -0.196 0.000 1.160 34 I CA 1.329 62.468 61.300 -0.267 0.000 1.445 34 I CB -0.672 37.273 38.000 -0.092 0.000 1.086 34 I HN 0.100 nan 8.210 nan 0.000 0.433 35 N N 0.503 119.106 118.700 -0.161 0.000 2.106 35 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 35 N C 1.828 177.245 175.510 -0.155 0.000 1.029 35 N CA 1.007 53.981 53.050 -0.127 0.000 0.848 35 N CB -0.033 38.381 38.487 -0.122 0.000 1.007 35 N HN 0.395 nan 8.380 nan 0.000 0.423 36 Q N 0.572 120.239 119.800 -0.222 0.000 2.014 36 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 36 Q C 2.007 177.883 176.000 -0.207 0.000 0.993 36 Q CA 1.206 56.884 55.803 -0.208 0.000 0.850 36 Q CB -0.240 28.355 28.738 -0.239 0.000 0.916 36 Q HN 0.241 nan 8.270 nan 0.000 0.417 37 L N 0.801 121.831 121.223 -0.320 0.000 1.997 37 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 37 L C 2.437 179.199 176.870 -0.180 0.000 1.074 37 L CA 1.846 56.504 54.840 -0.304 0.000 0.763 37 L CB -1.175 40.600 42.059 -0.473 0.000 0.890 37 L HN 0.129 nan 8.230 nan 0.000 0.434 38 S N -0.210 115.417 115.700 -0.122 0.000 2.372 38 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 38 S C 1.300 175.873 174.600 -0.045 0.000 1.044 38 S CA 1.672 59.853 58.200 -0.032 0.000 1.050 38 S CB -0.500 62.760 63.200 0.100 0.000 0.901 38 S HN 0.568 nan 8.310 nan 0.000 0.447 39 R N 0.811 121.277 120.500 -0.056 0.000 4.141 39 R HA 0.355 4.695 4.340 -0.000 0.000 0.281 39 R C 0.503 176.769 176.300 -0.057 0.000 1.608 39 R CA 0.131 56.203 56.100 -0.046 0.000 1.426 39 R CB -0.180 30.098 30.300 -0.038 0.000 1.432 39 R HN 0.053 nan 8.270 nan 0.000 0.708 40 T N -1.426 113.087 114.554 -0.069 0.000 2.964 40 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 40 T C 1.161 175.830 174.700 -0.051 0.000 1.000 40 T CA 0.948 63.008 62.100 -0.067 0.000 0.992 40 T CB 0.376 69.188 68.868 -0.094 0.000 1.087 40 T HN 0.674 nan 8.240 nan 0.000 0.489 41 G N 0.856 109.626 108.800 -0.051 0.000 2.480 41 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.193 41 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.193 41 G C -0.017 174.857 174.900 -0.043 0.000 1.004 41 G CA -0.245 44.832 45.100 -0.038 0.000 0.696 41 G HN 0.476 nan 8.290 nan 0.000 0.478 42 L N 1.993 123.181 121.223 -0.058 0.000 2.506 42 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 42 L C 1.804 178.631 176.870 -0.072 0.000 1.228 42 L CA 0.884 55.690 54.840 -0.058 0.000 0.850 42 L CB 1.116 43.128 42.059 -0.078 0.000 1.110 42 L HN 0.437 nan 8.230 nan 0.000 0.496 43 S N 1.076 116.750 115.700 -0.044 0.000 2.650 43 S HA 0.185 4.655 4.470 -0.000 0.000 0.240 43 S C -0.434 174.153 174.600 -0.022 0.000 1.007 43 S CA -0.375 57.795 58.200 -0.050 0.000 0.984 43 S CB 0.137 63.329 63.200 -0.014 0.000 0.910 43 S HN 0.543 nan 8.310 nan 0.000 0.509 44 Y N 0.358 120.534 120.300 -0.207 0.000 2.436 44 Y HA 0.635 5.185 4.550 -0.000 0.000 0.327 44 Y C -2.066 173.702 175.900 -0.220 0.000 1.138 44 Y CA -1.305 56.666 58.100 -0.214 0.000 1.042 44 Y CB 1.233 39.613 38.460 -0.133 0.000 1.302 44 Y HN 0.228 nan 8.280 nan 0.000 0.439 45 I N 5.614 125.929 120.570 -0.425 0.000 2.611 45 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 45 I C -1.036 174.939 176.117 -0.236 0.000 1.184 45 I CA -0.753 60.406 61.300 -0.235 0.000 1.054 45 I CB 2.245 40.082 38.000 -0.271 0.000 1.257 45 I HN 0.574 nan 8.210 nan 0.000 0.435 46 E N 6.240 126.409 120.200 -0.052 0.000 1.865 46 E HA 0.129 4.478 4.350 -0.000 0.000 0.269 46 E C 1.377 177.992 176.600 0.025 0.000 1.177 46 E CA -0.140 56.263 56.400 0.005 0.000 0.932 46 E CB 0.779 30.552 29.700 0.121 0.000 1.066 46 E HN 0.639 nan 8.360 nan 0.000 0.405 47 I N 0.016 120.610 120.570 0.040 0.000 2.335 47 I HA -0.142 4.027 4.170 -0.000 0.000 0.251 47 I C 1.134 177.262 176.117 0.018 0.000 1.129 47 I CA 0.890 62.221 61.300 0.051 0.000 1.402 47 I CB -0.067 37.985 38.000 0.088 0.000 1.069 47 I HN 0.287 nan 8.210 nan 0.000 0.424 48 T N -1.103 113.445 114.554 -0.009 0.000 2.654 48 T HA 0.347 4.697 4.350 -0.000 0.000 0.303 48 T C -1.418 173.207 174.700 -0.125 0.000 1.656 48 T CA -0.094 61.950 62.100 -0.092 0.000 0.971 48 T CB 1.331 70.068 68.868 -0.218 0.000 1.811 48 T HN 0.277 nan 8.240 nan 0.000 0.483 49 S N 0.033 115.610 115.700 -0.204 0.000 2.500 49 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 49 S C -0.833 173.605 174.600 -0.270 0.000 1.092 49 S CA -0.592 57.532 58.200 -0.127 0.000 1.030 49 S CB 0.656 63.827 63.200 -0.049 0.000 1.031 49 S HN 0.517 nan 8.310 nan 0.000 0.483 50 F N 3.440 123.449 119.950 0.099 0.000 2.819 50 F HA 0.326 4.853 4.527 -0.000 0.000 0.294 50 F C 0.440 176.313 175.800 0.122 0.000 1.166 50 F CA -0.317 57.740 58.000 0.095 0.000 1.374 50 F CB 0.483 39.531 39.000 0.080 0.000 0.956 50 F HN 0.289 nan 8.300 nan 0.000 0.509 51 V N 0.094 120.144 119.914 0.227 0.000 2.881 51 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 51 V C 0.829 177.094 176.094 0.285 0.000 1.070 51 V CA -0.789 61.667 62.300 0.261 0.000 1.074 51 V CB 0.420 32.376 31.823 0.222 0.000 1.012 51 V HN 0.189 nan 8.190 nan 0.000 0.482 52 H N 6.041 125.277 119.070 0.278 0.000 3.192 52 H HA -0.012 4.544 4.556 -0.000 0.000 0.295 52 H C -1.709 173.779 175.328 0.265 0.000 0.943 52 H CA -1.227 54.995 56.048 0.290 0.000 1.416 52 H CB 1.137 31.122 29.762 0.372 0.000 1.434 52 H HN 0.382 nan 8.280 nan 0.000 0.565 53 P HA -0.185 nan 4.420 nan 0.000 0.219 53 P C 1.293 178.742 177.300 0.249 0.000 1.145 53 P CA 1.630 64.853 63.100 0.205 0.000 0.813 53 P CB 0.215 31.958 31.700 0.071 0.000 0.771 54 K N -2.008 118.631 120.400 0.398 0.000 2.097 54 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 54 K C 1.590 178.056 176.600 -0.222 0.000 1.049 54 K CA 1.477 57.717 56.287 -0.078 0.000 0.933 54 K CB -0.340 31.863 32.500 -0.495 0.000 0.717 54 K HN 0.278 nan 8.250 nan 0.000 0.442 55 W N 0.647 122.010 121.300 0.105 0.000 2.704 55 W HA 0.175 4.835 4.660 -0.000 0.000 0.266 55 W C 0.945 177.506 176.519 0.070 0.000 1.266 55 W CA -0.180 57.208 57.345 0.072 0.000 1.377 55 W CB 0.252 29.758 29.460 0.077 0.000 1.082 55 W HN -0.062 nan 8.180 nan 0.000 0.608 56 I N -1.456 119.282 120.570 0.280 0.000 2.954 56 I HA 0.356 4.526 4.170 -0.000 0.000 0.312 56 I C -1.617 174.585 176.117 0.141 0.000 1.391 56 I CA -2.118 59.291 61.300 0.183 0.000 0.906 56 I CB 0.860 38.954 38.000 0.156 0.000 2.079 56 I HN -0.300 nan 8.210 nan 0.000 0.618 57 P HA -0.237 nan 4.420 nan 0.000 0.218 57 P C 1.460 178.850 177.300 0.149 0.000 1.146 57 P CA 1.856 65.007 63.100 0.083 0.000 0.813 57 P CB 0.378 32.096 31.700 0.029 0.000 0.778 58 A N -0.595 122.336 122.820 0.185 0.000 2.119 58 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 58 A C 1.837 179.573 177.584 0.253 0.000 1.153 58 A CA 0.797 53.003 52.037 0.281 0.000 0.692 58 A CB -0.837 18.269 19.000 0.176 0.000 0.799 58 A HN 0.228 nan 8.150 nan 0.000 0.458 59 L N -0.107 121.218 121.223 0.170 0.000 3.186 59 L HA 0.195 4.535 4.340 -0.000 0.000 0.292 59 L C 1.462 178.385 176.870 0.088 0.000 1.303 59 L CA -0.314 54.592 54.840 0.109 0.000 0.940 59 L CB 0.329 42.411 42.059 0.038 0.000 1.358 59 L HN 0.451 nan 8.230 nan 0.000 0.581 60 R N -1.016 119.571 120.500 0.144 0.000 2.280 60 R HA -0.059 4.280 4.340 -0.000 0.000 0.207 60 R C 0.242 176.590 176.300 0.081 0.000 1.043 60 R CA 0.931 57.086 56.100 0.093 0.000 1.006 60 R CB -0.352 29.994 30.300 0.077 0.000 0.885 60 R HN 0.324 nan 8.270 nan 0.000 0.467 61 D N 0.912 121.383 120.400 0.119 0.000 2.460 61 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 61 D C 1.213 177.521 176.300 0.014 0.000 1.170 61 D CA 0.094 54.152 54.000 0.096 0.000 0.827 61 D CB 0.678 41.577 40.800 0.165 0.000 0.973 61 D HN 0.201 nan 8.370 nan 0.000 0.496 62 A N 1.825 124.600 122.820 -0.076 0.000 1.859 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 62 A C 2.163 179.664 177.584 -0.138 0.000 1.198 62 A CA 1.968 53.841 52.037 -0.273 0.000 0.629 62 A CB -0.723 17.887 19.000 -0.649 0.000 0.830 62 A HN 0.423 nan 8.150 nan 0.000 0.446 63 I N -1.114 119.486 120.570 0.051 0.000 2.264 63 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 63 I C 1.367 177.556 176.117 0.119 0.000 1.111 63 I CA 2.121 63.555 61.300 0.223 0.000 1.382 63 I CB -1.924 36.211 38.000 0.225 0.000 1.060 63 I HN 0.230 nan 8.210 nan 0.000 0.418 64 D N 1.398 121.841 120.400 0.073 0.000 2.097 64 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 64 D C 2.480 178.805 176.300 0.040 0.000 0.984 64 D CA 1.369 55.404 54.000 0.058 0.000 0.826 64 D CB -0.106 40.733 40.800 0.065 0.000 0.973 64 D HN 0.337 nan 8.370 nan 0.000 0.460 65 V N 1.378 121.308 119.914 0.028 0.000 2.427 65 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 65 V C 2.235 178.331 176.094 0.004 0.000 1.051 65 V CA 1.989 64.296 62.300 0.011 0.000 1.048 65 V CB -0.405 31.420 31.823 0.003 0.000 0.666 65 V HN 0.152 nan 8.190 nan 0.000 0.456 66 A N -0.628 122.212 122.820 0.033 0.000 2.070 66 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 66 A C 2.148 179.740 177.584 0.013 0.000 1.159 66 A CA 1.927 54.001 52.037 0.063 0.000 0.656 66 A CB -0.352 18.786 19.000 0.230 0.000 0.800 66 A HN 0.658 nan 8.150 nan 0.000 0.453 67 K N -1.570 118.838 120.400 0.012 0.000 2.355 67 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 67 K C 1.709 178.290 176.600 -0.031 0.000 1.039 67 K CA 0.455 56.735 56.287 -0.012 0.000 1.075 67 K CB 0.420 32.926 32.500 0.011 0.000 0.870 67 K HN 0.364 nan 8.250 nan 0.000 0.540 68 G N 2.070 110.852 108.800 -0.029 0.000 2.510 68 G HA2 0.025 3.985 3.960 -0.000 0.000 0.212 68 G HA3 0.025 3.985 3.960 -0.000 0.000 0.212 68 G C 0.852 175.715 174.900 -0.062 0.000 1.151 68 G CA -0.171 44.910 45.100 -0.032 0.000 0.817 68 G HN 0.275 nan 8.290 nan 0.000 0.534 69 I N -1.245 119.269 120.570 -0.093 0.000 3.094 69 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 69 I C 0.650 176.670 176.117 -0.162 0.000 1.250 69 I CA -0.093 61.125 61.300 -0.136 0.000 1.401 69 I CB 0.570 38.441 38.000 -0.214 0.000 1.343 69 I HN -0.180 nan 8.210 nan 0.000 0.599 70 D N 1.773 122.087 120.400 -0.144 0.000 2.149 70 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 70 D C 0.723 176.922 176.300 -0.168 0.000 0.972 70 D CA 1.032 54.961 54.000 -0.118 0.000 0.835 70 D CB -0.153 40.605 40.800 -0.070 0.000 0.966 70 D HN 0.643 nan 8.370 nan 0.000 0.476 71 R N 0.886 121.207 120.500 -0.298 0.000 2.288 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.345 71 R C -0.941 175.340 176.300 -0.032 0.000 1.094 71 R CA 0.254 56.094 56.100 -0.434 0.000 0.897 71 R CB -0.679 29.357 30.300 -0.441 0.000 2.636 71 R HN 0.018 nan 8.270 nan 0.000 0.491 72 E N 2.819 123.139 120.200 0.200 0.000 2.280 72 E HA 0.181 4.531 4.350 -0.000 0.000 0.264 72 E C -0.114 176.575 176.600 0.148 0.000 1.064 72 E CA -0.807 55.675 56.400 0.138 0.000 0.900 72 E CB 0.766 30.531 29.700 0.109 0.000 1.123 72 E HN 0.371 nan 8.360 nan 0.000 0.418 73 K N -0.761 119.681 120.400 0.071 0.000 2.270 73 K HA 0.472 4.791 4.320 -0.000 0.000 0.276 73 K C 0.936 177.556 176.600 0.033 0.000 1.023 73 K CA -0.097 56.221 56.287 0.052 0.000 0.955 73 K CB 0.379 32.896 32.500 0.028 0.000 0.975 73 K HN 0.672 nan 8.250 nan 0.000 0.471 74 G N -0.085 108.730 108.800 0.025 0.000 2.179 74 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 74 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 74 G C -0.309 174.575 174.900 -0.026 0.000 0.977 74 G CA 0.139 45.241 45.100 0.003 0.000 0.641 74 G HN 0.496 nan 8.290 nan 0.000 0.533 75 V N 1.437 121.328 119.914 -0.038 0.000 2.427 75 V HA 0.603 4.723 4.120 -0.000 0.000 0.286 75 V C 0.479 176.418 176.094 -0.258 0.000 1.034 75 V CA -0.067 62.112 62.300 -0.202 0.000 0.893 75 V CB 1.746 33.373 31.823 -0.326 0.000 0.982 75 V HN 0.251 nan 8.190 nan 0.000 0.452 76 T N 5.271 119.633 114.554 -0.318 0.000 2.762 76 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 76 T C -0.647 173.713 174.700 -0.566 0.000 0.977 76 T CA -0.009 61.926 62.100 -0.276 0.000 0.961 76 T CB -0.167 68.637 68.868 -0.107 0.000 0.944 76 T HN 0.420 nan 8.240 nan 0.000 0.481 77 Y N 2.258 122.424 120.300 -0.223 0.000 2.383 77 Y HA 0.548 5.098 4.550 -0.000 0.000 0.344 77 Y C 0.628 176.387 175.900 -0.235 0.000 0.986 77 Y CA -0.766 57.194 58.100 -0.233 0.000 1.175 77 Y CB 0.656 39.044 38.460 -0.120 0.000 1.152 77 Y HN 0.748 nan 8.280 nan 0.000 0.511 78 A N 2.445 125.122 122.820 -0.239 0.000 2.350 78 A HA 0.992 5.312 4.320 -0.000 0.000 0.318 78 A C -0.959 176.651 177.584 0.043 0.000 1.132 78 A CA -0.420 51.542 52.037 -0.126 0.000 0.811 78 A CB 1.233 20.075 19.000 -0.263 0.000 1.313 78 A HN 0.791 nan 8.150 nan 0.000 0.454 79 A N -0.132 122.777 122.820 0.148 0.000 2.572 79 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 79 A C -1.318 176.428 177.584 0.271 0.000 1.072 79 A CA -0.515 51.662 52.037 0.233 0.000 0.691 79 A CB 0.957 20.223 19.000 0.444 0.000 1.291 79 A HN 1.319 nan 8.150 nan 0.000 0.404 80 L N 1.506 122.875 121.223 0.242 0.000 2.367 80 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 80 L C -0.612 176.483 176.870 0.375 0.000 1.129 80 L CA 0.457 55.458 54.840 0.268 0.000 0.839 80 L CB 1.133 43.247 42.059 0.092 0.000 1.133 80 L HN 0.419 nan 8.230 nan 0.000 0.453 81 V N 7.857 128.007 119.914 0.394 0.000 2.376 81 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 81 V C -1.542 174.724 176.094 0.287 0.000 1.015 81 V CA -0.773 61.715 62.300 0.314 0.000 0.834 81 V CB 1.472 33.399 31.823 0.173 0.000 1.001 81 V HN 0.753 nan 8.190 nan 0.000 0.428 82 P HA -0.034 nan 4.420 nan 0.000 0.220 82 P C 0.035 177.302 177.300 -0.055 0.000 1.152 82 P CA 1.038 64.192 63.100 0.089 0.000 0.812 82 P CB 0.584 32.412 31.700 0.213 0.000 0.792 83 N N -2.705 116.001 118.700 0.010 0.000 3.356 83 N HA 0.047 4.786 4.740 -0.000 0.000 0.246 83 N C 0.312 175.816 175.510 -0.009 0.000 1.480 83 N CA -0.654 52.382 53.050 -0.024 0.000 0.877 83 N CB 0.331 38.805 38.487 -0.023 0.000 1.431 83 N HN -0.337 nan 8.380 nan 0.000 0.500 84 Q N 0.369 120.153 119.800 -0.027 0.000 2.118 84 Q HA -0.201 4.139 4.340 -0.000 0.000 0.211 84 Q C 1.655 177.644 176.000 -0.019 0.000 0.998 84 Q CA 2.644 58.430 55.803 -0.029 0.000 0.872 84 Q CB -0.232 28.486 28.738 -0.033 0.000 0.925 84 Q HN 0.435 nan 8.270 nan 0.000 0.414 85 R N -0.503 119.999 120.500 0.003 0.000 2.105 85 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 85 R C 2.283 178.591 176.300 0.012 0.000 1.135 85 R CA 1.433 57.542 56.100 0.015 0.000 0.967 85 R CB -0.752 29.575 30.300 0.046 0.000 0.861 85 R HN 0.403 nan 8.270 nan 0.000 0.442 86 G N 0.429 109.249 108.800 0.033 0.000 2.408 86 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 86 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 86 G C 1.286 176.136 174.900 -0.082 0.000 1.156 86 G CA 0.162 45.291 45.100 0.049 0.000 0.793 86 G HN 0.198 nan 8.290 nan 0.000 0.535 87 L N 0.850 122.034 121.223 -0.065 0.000 2.127 87 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 87 L C 2.502 179.275 176.870 -0.162 0.000 1.089 87 L CA 2.231 57.005 54.840 -0.109 0.000 0.757 87 L CB -0.473 41.549 42.059 -0.062 0.000 0.899 87 L HN 0.279 nan 8.230 nan 0.000 0.434 88 E N 0.136 120.263 120.200 -0.122 0.000 2.023 88 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 88 E C 1.981 178.474 176.600 -0.178 0.000 1.003 88 E CA 2.159 58.491 56.400 -0.114 0.000 0.809 88 E CB -0.352 29.309 29.700 -0.065 0.000 0.755 88 E HN 0.682 nan 8.360 nan 0.000 0.449 89 N N -0.279 118.290 118.700 -0.217 0.000 2.104 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 89 N C 1.799 176.912 175.510 -0.661 0.000 1.024 89 N CA 0.871 53.747 53.050 -0.291 0.000 0.853 89 N CB -0.239 38.169 38.487 -0.133 0.000 1.008 89 N HN 0.226 nan 8.380 nan 0.000 0.424 90 A N 1.148 123.335 122.820 -1.055 0.000 1.940 90 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 90 A C 2.066 179.392 177.584 -0.430 0.000 1.176 90 A CA 1.141 52.494 52.037 -1.140 0.000 0.631 90 A CB -0.554 18.012 19.000 -0.723 0.000 0.814 90 A HN 0.105 nan 8.150 nan 0.000 0.446 91 L N -0.205 120.848 121.223 -0.284 0.000 2.046 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 91 L C 2.429 179.230 176.870 -0.115 0.000 1.077 91 L CA 2.321 57.072 54.840 -0.149 0.000 0.747 91 L CB -0.728 41.264 42.059 -0.112 0.000 0.896 91 L HN 0.674 nan 8.230 nan 0.000 0.432 92 E N -0.971 119.152 120.200 -0.127 0.000 2.208 92 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 92 E C 2.137 178.714 176.600 -0.039 0.000 0.988 92 E CA 0.855 57.214 56.400 -0.068 0.000 0.828 92 E CB -0.215 29.454 29.700 -0.051 0.000 0.763 92 E HN 0.455 nan 8.360 nan 0.000 0.478 93 G N -0.179 108.591 108.800 -0.049 0.000 2.484 93 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 93 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 93 G C 1.175 176.089 174.900 0.023 0.000 1.130 93 G CA 0.459 45.591 45.100 0.054 0.000 0.784 93 G HN 0.545 nan 8.290 nan 0.000 0.543 94 G N -0.718 108.072 108.800 -0.017 0.000 2.159 94 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 94 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 94 G C 0.273 175.174 174.900 0.002 0.000 0.986 94 G CA -0.082 45.007 45.100 -0.017 0.000 0.651 94 G HN 0.350 nan 8.290 nan 0.000 0.523 95 I N 1.908 122.492 120.570 0.024 0.000 2.826 95 I HA 0.026 4.196 4.170 -0.000 0.000 0.295 95 I C 1.610 177.747 176.117 0.034 0.000 1.213 95 I CA 0.344 61.680 61.300 0.059 0.000 1.436 95 I CB 0.426 38.481 38.000 0.091 0.000 1.348 95 I HN 0.202 nan 8.210 nan 0.000 0.570 96 N N 4.272 123.001 118.700 0.049 0.000 2.251 96 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 96 N C 0.476 175.999 175.510 0.022 0.000 1.019 96 N CA 0.726 53.796 53.050 0.032 0.000 0.862 96 N CB 0.109 38.620 38.487 0.040 0.000 0.992 96 N HN 0.712 nan 8.380 nan 0.000 0.429 97 E N -0.034 120.174 120.200 0.013 0.000 2.222 97 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 97 E C -1.611 175.027 176.600 0.064 0.000 0.884 97 E CA -0.756 55.667 56.400 0.037 0.000 0.764 97 E CB 1.938 31.673 29.700 0.059 0.000 1.169 97 E HN 0.116 nan 8.360 nan 0.000 0.413 98 A N 3.078 125.944 122.820 0.077 0.000 2.305 98 A HA 0.524 4.843 4.320 -0.000 0.000 0.322 98 A C -0.859 176.808 177.584 0.139 0.000 1.187 98 A CA -0.681 51.420 52.037 0.106 0.000 0.825 98 A CB 0.584 19.625 19.000 0.069 0.000 1.164 98 A HN 0.715 nan 8.150 nan 0.000 0.498 99 C N 3.404 122.829 119.300 0.208 0.000 2.291 99 C HA 0.569 5.029 4.460 -0.000 0.000 0.322 99 C C 0.774 175.966 174.990 0.337 0.000 1.205 99 C CA -0.889 58.283 59.018 0.257 0.000 1.495 99 C CB -0.747 27.209 27.740 0.361 0.000 2.127 99 C HN 0.782 nan 8.230 nan 0.000 0.452 100 V N 1.569 121.625 119.914 0.236 0.000 3.336 100 V HA 0.877 4.997 4.120 -0.000 0.000 0.304 100 V C -0.308 176.002 176.094 0.361 0.000 1.073 100 V CA -0.166 62.255 62.300 0.201 0.000 1.074 100 V CB 1.000 32.843 31.823 0.034 0.000 1.161 100 V HN 0.835 nan 8.190 nan 0.000 0.460 104 A N 2.379 125.226 122.820 0.045 0.000 1.929 104 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 104 A C 1.359 178.958 177.584 0.024 0.000 1.176 104 A CA 1.390 53.428 52.037 0.001 0.000 0.628 104 A CB -0.693 18.278 19.000 -0.048 0.000 0.816 104 A HN 1.474 nan 8.150 nan 0.000 0.444 105 S N -0.498 115.236 115.700 0.056 0.000 2.523 105 S HA 0.225 4.695 4.470 -0.000 0.000 0.275 105 S C 0.800 175.463 174.600 0.106 0.000 1.281 105 S CA 0.138 58.385 58.200 0.079 0.000 1.050 105 S CB 1.220 64.480 63.200 0.100 0.000 0.937 105 S HN 0.407 nan 8.310 nan 0.000 0.492 106 E N 3.607 123.851 120.200 0.074 0.000 2.031 106 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 106 E C 1.799 178.443 176.600 0.072 0.000 0.994 106 E CA 2.324 58.759 56.400 0.057 0.000 0.800 106 E CB -0.618 29.104 29.700 0.036 0.000 0.752 106 E HN 0.859 nan 8.360 nan 0.000 0.447 107 T N -0.634 113.978 114.554 0.097 0.000 2.684 107 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 107 T C 1.617 176.428 174.700 0.186 0.000 1.036 107 T CA 1.742 63.899 62.100 0.095 0.000 1.148 107 T CB -0.635 68.304 68.868 0.118 0.000 0.863 107 T HN 0.353 nan 8.240 nan 0.000 0.436 108 H N 1.402 120.603 119.070 0.219 0.000 2.321 108 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 108 H C 2.323 177.735 175.328 0.140 0.000 1.087 108 H CA 1.796 58.001 56.048 0.261 0.000 1.319 108 H CB -0.475 29.359 29.762 0.120 0.000 1.379 108 H HN 0.334 nan 8.280 nan 0.000 0.501 109 N N 0.013 118.747 118.700 0.055 0.000 2.039 109 N HA -0.219 4.520 4.740 -0.000 0.000 0.193 109 N C 2.197 177.668 175.510 -0.064 0.000 1.044 109 N CA 1.236 54.267 53.050 -0.032 0.000 0.847 109 N CB -0.129 38.372 38.487 0.024 0.000 1.030 109 N HN 0.314 nan 8.380 nan 0.000 0.422 110 R N 1.301 121.783 120.500 -0.030 0.000 2.159 110 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 110 R C 0.826 177.086 176.300 -0.067 0.000 1.131 110 R CA 1.271 57.344 56.100 -0.046 0.000 0.982 110 R CB 0.025 30.306 30.300 -0.032 0.000 0.868 110 R HN 0.008 nan 8.270 nan 0.000 0.453 111 K N -0.371 119.987 120.400 -0.069 0.000 3.016 111 K HA 0.157 4.477 4.320 -0.000 0.000 0.226 111 K C -0.576 175.981 176.600 -0.072 0.000 1.245 111 K CA -0.077 56.169 56.287 -0.068 0.000 1.174 111 K CB -0.058 32.366 32.500 -0.126 0.000 1.572 111 K HN 0.254 nan 8.250 nan 0.000 0.462 112 N N -0.263 118.359 118.700 -0.129 0.000 2.378 112 N HA 0.013 4.753 4.740 -0.000 0.000 0.317 112 N C 0.123 175.523 175.510 -0.182 0.000 0.705 112 N CA 0.090 53.042 53.050 -0.164 0.000 0.671 112 N CB 0.309 38.603 38.487 -0.321 0.000 2.307 112 N HN 0.148 nan 8.380 nan 0.000 1.211 113 I N 1.470 121.941 120.570 -0.165 0.000 4.225 113 I HA 0.304 4.474 4.170 -0.000 0.000 0.327 113 I C -0.411 175.599 176.117 -0.179 0.000 1.422 113 I CA 0.213 61.398 61.300 -0.192 0.000 1.150 113 I CB 0.211 38.152 38.000 -0.099 0.000 1.192 113 I HN 0.134 nan 8.210 nan 0.000 0.440 114 N N 3.067 121.683 118.700 -0.141 0.000 2.629 114 N HA -0.227 4.513 4.740 -0.000 0.000 0.278 114 N C -0.925 174.541 175.510 -0.073 0.000 1.102 114 N CA 1.049 54.043 53.050 -0.094 0.000 0.759 114 N CB -0.464 37.972 38.487 -0.085 0.000 0.911 114 N HN 0.497 nan 8.380 nan 0.000 0.553 115 K N 0.058 120.422 120.400 -0.060 0.000 2.600 115 K HA 0.116 4.436 4.320 -0.000 0.000 0.262 115 K C -0.379 176.203 176.600 -0.030 0.000 0.935 115 K CA -0.584 55.676 56.287 -0.045 0.000 0.866 115 K CB 1.041 33.509 32.500 -0.053 0.000 1.354 115 K HN 0.333 nan 8.250 nan 0.000 0.419 116 S N -0.050 115.639 115.700 -0.019 0.000 2.584 116 S HA -0.006 4.464 4.470 -0.000 0.000 0.270 116 S C 1.510 176.111 174.600 0.001 0.000 1.346 116 S CA 0.520 58.715 58.200 -0.007 0.000 1.018 116 S CB 0.912 64.109 63.200 -0.005 0.000 0.899 116 S HN 0.755 nan 8.310 nan 0.000 0.542 117 T N -0.122 114.438 114.554 0.010 0.000 2.699 117 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 117 T C 2.061 176.780 174.700 0.030 0.000 1.036 117 T CA 1.829 63.939 62.100 0.017 0.000 1.147 117 T CB -1.505 67.374 68.868 0.018 0.000 0.862 117 T HN 0.942 nan 8.240 nan 0.000 0.446 118 S N 2.028 117.747 115.700 0.031 0.000 2.348 118 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 118 S C 2.016 176.656 174.600 0.067 0.000 1.033 118 S CA 1.221 59.452 58.200 0.051 0.000 1.010 118 S CB -0.695 62.522 63.200 0.029 0.000 0.891 118 S HN 0.697 nan 8.310 nan 0.000 0.442 119 E N 1.380 121.598 120.200 0.031 0.000 2.038 119 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 119 E C 2.435 179.068 176.600 0.055 0.000 1.000 119 E CA 1.520 57.938 56.400 0.029 0.000 0.803 119 E CB -0.352 29.345 29.700 -0.006 0.000 0.750 119 E HN 0.554 nan 8.360 nan 0.000 0.448 120 S N 0.937 116.648 115.700 0.018 0.000 2.356 120 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 120 S C 1.942 176.562 174.600 0.034 0.000 1.032 120 S CA 0.794 58.987 58.200 -0.012 0.000 1.005 120 S CB -0.304 62.871 63.200 -0.042 0.000 0.867 120 S HN 0.135 nan 8.310 nan 0.000 0.449 121 L N 1.876 123.153 121.223 0.091 0.000 2.021 121 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 121 L C 2.256 179.240 176.870 0.191 0.000 1.074 121 L CA 2.031 56.992 54.840 0.202 0.000 0.760 121 L CB -0.786 41.400 42.059 0.211 0.000 0.889 121 L HN 0.465 nan 8.230 nan 0.000 0.433 122 H N -0.715 118.374 119.070 0.031 0.000 2.387 122 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 122 H C 2.148 177.405 175.328 -0.119 0.000 1.090 122 H CA 2.006 58.019 56.048 -0.058 0.000 1.332 122 H CB 0.299 30.037 29.762 -0.040 0.000 1.386 122 H HN 0.294 nan 8.280 nan 0.000 0.516 123 I N 1.249 121.792 120.570 -0.045 0.000 2.090 123 I HA -0.289 3.881 4.170 -0.000 0.000 0.236 123 I C 2.927 178.938 176.117 -0.177 0.000 1.064 123 I CA 0.814 62.047 61.300 -0.111 0.000 1.324 123 I CB -1.404 36.549 38.000 -0.079 0.000 1.044 123 I HN 0.272 nan 8.210 nan 0.000 0.399 124 L N 0.543 121.694 121.223 -0.120 0.000 2.043 124 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 124 L C 2.658 179.410 176.870 -0.197 0.000 1.075 124 L CA 1.697 56.485 54.840 -0.086 0.000 0.752 124 L CB -0.895 41.191 42.059 0.044 0.000 0.891 124 L HN 0.343 nan 8.230 nan 0.000 0.432 125 K N -0.078 120.036 120.400 -0.476 0.000 2.000 125 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 125 K C 2.252 178.487 176.600 -0.608 0.000 1.053 125 K CA 1.932 57.528 56.287 -1.151 0.000 0.946 125 K CB -0.031 31.637 32.500 -1.387 0.000 0.723 125 K HN 0.242 nan 8.250 nan 0.000 0.446 126 Q N 0.118 119.629 119.800 -0.481 0.000 2.172 126 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 126 Q C 2.250 178.127 176.000 -0.205 0.000 0.964 126 Q CA 0.924 56.535 55.803 -0.319 0.000 0.855 126 Q CB -0.127 28.428 28.738 -0.305 0.000 0.918 126 Q HN 0.236 nan 8.270 nan 0.000 0.444 127 V N 2.044 121.849 119.914 -0.182 0.000 2.490 127 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 127 V C 2.131 178.175 176.094 -0.084 0.000 1.061 127 V CA 1.925 64.158 62.300 -0.111 0.000 1.064 127 V CB -0.702 31.064 31.823 -0.095 0.000 0.670 127 V HN 0.390 nan 8.190 nan 0.000 0.461 128 N N 0.733 119.376 118.700 -0.094 0.000 2.171 128 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 128 N C 1.818 177.296 175.510 -0.053 0.000 1.021 128 N CA 1.533 54.556 53.050 -0.046 0.000 0.854 128 N CB -0.395 38.088 38.487 -0.005 0.000 0.994 128 N HN 0.422 nan 8.380 nan 0.000 0.426 129 N N 0.461 119.103 118.700 -0.096 0.000 2.061 129 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 129 N C 0.472 175.946 175.510 -0.060 0.000 1.030 129 N CA 1.620 54.621 53.050 -0.081 0.000 0.856 129 N CB -0.293 38.120 38.487 -0.123 0.000 1.023 129 N HN 0.313 nan 8.380 nan 0.000 0.424 130 D N 0.560 120.919 120.400 -0.068 0.000 2.144 130 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 130 D C 1.858 178.134 176.300 -0.041 0.000 0.978 130 D CA 0.925 54.892 54.000 -0.053 0.000 0.833 130 D CB -0.427 40.338 40.800 -0.058 0.000 0.961 130 D HN 0.383 nan 8.370 nan 0.000 0.470 131 A N 1.183 123.980 122.820 -0.037 0.000 1.845 131 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 131 A C 2.142 179.717 177.584 -0.015 0.000 1.195 131 A CA 1.537 53.560 52.037 -0.024 0.000 0.616 131 A CB -0.722 18.271 19.000 -0.012 0.000 0.832 131 A HN 0.198 nan 8.150 nan 0.000 0.443 132 Q N -0.702 119.092 119.800 -0.010 0.000 2.084 132 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 132 Q C 2.113 178.109 176.000 -0.007 0.000 0.978 132 Q CA 1.626 57.428 55.803 -0.002 0.000 0.844 132 Q CB -0.252 28.488 28.738 0.004 0.000 0.898 132 Q HN 0.687 nan 8.270 nan 0.000 0.426 133 K N 0.453 120.844 120.400 -0.015 0.000 2.360 133 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 133 K C 1.246 177.836 176.600 -0.016 0.000 1.046 133 K CA 0.970 57.247 56.287 -0.017 0.000 0.940 133 K CB 0.034 32.519 32.500 -0.024 0.000 0.748 133 K HN 0.147 nan 8.250 nan 0.000 0.465 134 A N 0.905 123.714 122.820 -0.018 0.000 2.379 134 A HA 0.105 4.424 4.320 -0.000 0.000 0.236 134 A C -0.348 177.228 177.584 -0.013 0.000 1.272 134 A CA -0.222 51.804 52.037 -0.019 0.000 0.886 134 A CB -0.005 18.978 19.000 -0.027 0.000 0.962 134 A HN 0.490 nan 8.150 nan 0.000 0.504 135 N N -1.281 117.415 118.700 -0.007 0.000 2.756 135 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 135 N C -0.956 174.555 175.510 0.002 0.000 1.062 135 N CA 0.697 53.747 53.050 -0.001 0.000 0.696 135 N CB -1.262 37.224 38.487 -0.002 0.000 0.946 135 N HN 0.391 nan 8.380 nan 0.000 0.548 136 L N 0.940 122.164 121.223 0.003 0.000 2.356 136 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 136 L C 0.552 177.433 176.870 0.018 0.000 0.996 136 L CA -0.388 54.457 54.840 0.008 0.000 0.822 136 L CB 1.761 43.820 42.059 0.000 0.000 1.256 136 L HN 0.241 nan 8.230 nan 0.000 0.413 137 T N -0.103 114.468 114.554 0.028 0.000 2.901 137 T HA 0.532 4.882 4.350 -0.000 0.000 0.301 137 T C 0.275 175.002 174.700 0.045 0.000 1.012 137 T CA -0.358 61.765 62.100 0.038 0.000 1.135 137 T CB 0.595 69.493 68.868 0.049 0.000 0.936 137 T HN 0.719 nan 8.240 nan 0.000 0.539 138 T N 0.556 115.134 114.554 0.040 0.000 2.918 138 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 138 T C -0.521 174.192 174.700 0.022 0.000 1.026 138 T CA -1.201 60.922 62.100 0.039 0.000 1.031 138 T CB 1.856 70.741 68.868 0.029 0.000 1.046 138 T HN 0.894 nan 8.240 nan 0.000 0.479 139 R N 0.482 120.993 120.500 0.018 0.000 2.651 139 R HA 0.663 5.002 4.340 -0.000 0.000 0.278 139 R C -1.613 174.654 176.300 -0.054 0.000 1.010 139 R CA -0.773 55.298 56.100 -0.048 0.000 0.896 139 R CB 2.007 32.284 30.300 -0.039 0.000 1.211 139 R HN 0.978 nan 8.270 nan 0.000 0.456 140 A N 2.963 125.693 122.820 -0.149 0.000 2.325 140 A HA 0.534 4.854 4.320 -0.000 0.000 0.333 140 A C -1.736 175.771 177.584 -0.130 0.000 1.155 140 A CA -0.414 51.563 52.037 -0.100 0.000 0.814 140 A CB 0.844 19.733 19.000 -0.185 0.000 1.206 140 A HN 0.662 nan 8.150 nan 0.000 0.482 141 Y N 1.975 122.292 120.300 0.028 0.000 2.712 141 Y HA 0.353 4.902 4.550 -0.000 0.000 0.328 141 Y C -0.208 175.718 175.900 0.042 0.000 0.995 141 Y CA -0.426 57.705 58.100 0.051 0.000 1.283 141 Y CB 1.239 39.785 38.460 0.143 0.000 1.092 141 Y HN 0.621 nan 8.280 nan 0.000 0.519 142 L N 4.380 125.667 121.223 0.107 0.000 2.281 142 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 142 L C 0.261 177.167 176.870 0.061 0.000 1.074 142 L CA -0.113 54.751 54.840 0.040 0.000 0.817 142 L CB 0.392 42.397 42.059 -0.089 0.000 1.168 142 L HN 0.611 nan 8.230 nan 0.000 0.434 143 S N 1.619 117.368 115.700 0.081 0.000 2.745 143 S HA 0.298 4.768 4.470 -0.000 0.000 0.292 143 S C 0.524 175.102 174.600 -0.036 0.000 1.133 143 S CA 0.056 58.276 58.200 0.033 0.000 0.998 143 S CB 1.666 64.916 63.200 0.082 0.000 1.087 143 S HN 0.739 nan 8.310 nan 0.000 0.551 144 T N -0.252 114.229 114.554 -0.121 0.000 3.996 144 T HA -0.173 4.177 4.350 -0.000 0.000 0.348 144 T C 0.689 175.311 174.700 -0.129 0.000 0.757 144 T CA 1.142 63.138 62.100 -0.174 0.000 1.898 144 T CB -2.215 66.491 68.868 -0.270 0.000 1.861 144 T HN 1.696 nan 8.240 nan 0.000 0.821 145 V N -2.413 117.399 119.914 -0.170 0.000 3.129 145 V HA 0.346 4.465 4.120 -0.000 0.000 0.259 145 V C 1.319 177.157 176.094 -0.426 0.000 1.116 145 V CA 1.005 63.111 62.300 -0.324 0.000 1.127 145 V CB -0.442 31.089 31.823 -0.486 0.000 0.742 145 V HN 0.509 nan 8.190 nan 0.000 0.474 146 F N 2.314 122.249 119.950 -0.024 0.000 2.850 146 F HA 0.790 5.316 4.527 -0.000 0.000 0.306 146 F C 1.038 176.827 175.800 -0.020 0.000 1.162 146 F CA -0.151 57.853 58.000 0.006 0.000 1.327 146 F CB 0.459 39.492 39.000 0.054 0.000 0.953 146 F HN 0.450 nan 8.300 nan 0.000 0.507 147 G N -0.256 108.580 108.800 0.061 0.000 2.592 147 G HA2 0.059 4.019 3.960 -0.000 0.000 0.685 147 G HA3 0.059 4.019 3.960 -0.000 0.000 0.685 147 G C -1.656 173.190 174.900 -0.090 0.000 1.278 147 G CA -1.256 43.849 45.100 0.009 0.000 0.822 147 G HN 0.275 nan 8.290 nan 0.000 0.652 148 C N 4.344 123.573 119.300 -0.118 0.000 2.435 148 C HA 0.890 5.349 4.460 -0.000 0.000 0.333 148 C C -0.670 174.129 174.990 -0.319 0.000 1.202 148 C CA -1.506 57.377 59.018 -0.225 0.000 1.830 148 C CB 1.612 29.292 27.740 -0.100 0.000 2.326 148 C HN 0.690 nan 8.230 nan 0.000 0.507 149 P HA -0.032 nan 4.420 nan 0.000 0.229 149 P C 0.431 177.451 177.300 -0.465 0.000 1.160 149 P CA 1.531 64.059 63.100 -0.954 0.000 0.777 149 P CB 0.128 30.811 31.700 -1.695 0.000 0.814 150 Y N 0.388 120.636 120.300 -0.087 0.000 2.447 150 Y HA 0.194 4.744 4.550 -0.000 0.000 0.286 150 Y C 2.472 178.381 175.900 0.015 0.000 1.153 150 Y CA -0.041 58.065 58.100 0.010 0.000 1.241 150 Y CB -0.362 38.121 38.460 0.039 0.000 1.284 150 Y HN -0.163 nan 8.280 nan 0.000 0.520 151 E N 0.551 120.855 120.200 0.172 0.000 2.481 151 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 151 E C 0.726 177.359 176.600 0.056 0.000 1.047 151 E CA 0.412 56.872 56.400 0.100 0.000 0.867 151 E CB 0.195 29.945 29.700 0.082 0.000 0.858 151 E HN 0.162 nan 8.360 nan 0.000 0.513 152 K N 0.638 121.055 120.400 0.028 0.000 11.017 152 K HA -0.233 4.087 4.320 -0.000 0.000 0.514 152 K C 0.041 176.649 176.600 0.014 0.000 0.416 152 K CA 2.167 58.465 56.287 0.017 0.000 1.853 152 K CB -1.068 31.460 32.500 0.046 0.000 0.797 152 K HN 0.203 nan 8.250 nan 0.000 1.242 153 D N 0.102 120.518 120.400 0.028 0.000 2.264 153 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 153 D C -0.924 175.388 176.300 0.020 0.000 1.070 153 D CA 0.057 54.074 54.000 0.028 0.000 0.912 153 D CB 0.974 41.794 40.800 0.033 0.000 1.193 153 D HN 0.080 nan 8.370 nan 0.000 0.427 154 V N 5.265 125.187 119.914 0.014 0.000 2.482 154 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 154 V C -1.973 174.121 176.094 -0.000 0.000 1.026 154 V CA -1.308 60.993 62.300 0.000 0.000 0.856 154 V CB 1.677 33.485 31.823 -0.025 0.000 1.001 154 V HN 0.532 nan 8.190 nan 0.000 0.424 155 P HA 0.153 nan 4.420 nan 0.000 0.268 155 P C 0.898 178.195 177.300 -0.005 0.000 1.205 155 P CA -0.190 62.914 63.100 0.006 0.000 0.771 155 P CB 1.429 33.135 31.700 0.010 0.000 0.858 156 I N 2.250 122.821 120.570 0.002 0.000 2.394 156 I HA -0.185 3.984 4.170 -0.000 0.000 0.251 156 I C 1.634 177.755 176.117 0.007 0.000 1.136 156 I CA 1.495 62.794 61.300 -0.001 0.000 1.425 156 I CB -0.952 37.059 38.000 0.017 0.000 1.079 156 I HN 0.354 nan 8.210 nan 0.000 0.425 157 E N 0.016 120.224 120.200 0.013 0.000 2.160 157 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 157 E C 1.982 178.591 176.600 0.016 0.000 0.991 157 E CA 1.038 57.450 56.400 0.020 0.000 0.810 157 E CB -0.212 29.498 29.700 0.017 0.000 0.742 157 E HN 0.393 nan 8.360 nan 0.000 0.466 158 Q N 0.366 120.167 119.800 0.002 0.000 2.016 158 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 158 Q C 2.111 178.098 176.000 -0.021 0.000 0.978 158 Q CA 1.407 57.205 55.803 -0.007 0.000 0.833 158 Q CB -0.316 28.415 28.738 -0.012 0.000 0.895 158 Q HN 0.223 nan 8.270 nan 0.000 0.427 159 V N 0.839 120.730 119.914 -0.039 0.000 2.287 159 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 159 V C 2.263 178.336 176.094 -0.035 0.000 1.053 159 V CA 1.705 63.963 62.300 -0.071 0.000 1.027 159 V CB -0.772 30.987 31.823 -0.108 0.000 0.646 159 V HN 0.376 nan 8.190 nan 0.000 0.447 160 I N -0.043 120.552 120.570 0.041 0.000 2.127 160 I HA -0.262 3.907 4.170 -0.000 0.000 0.241 160 I C 2.586 178.789 176.117 0.144 0.000 1.075 160 I CA 1.951 63.351 61.300 0.166 0.000 1.334 160 I CB -1.321 36.773 38.000 0.157 0.000 1.040 160 I HN 0.347 nan 8.210 nan 0.000 0.405 161 R N 1.101 121.641 120.500 0.066 0.000 2.132 161 R HA -0.208 4.132 4.340 -0.000 0.000 0.233 161 R C 2.520 178.821 176.300 0.001 0.000 1.125 161 R CA 1.887 58.011 56.100 0.039 0.000 0.914 161 R CB -0.435 29.875 30.300 0.017 0.000 0.845 161 R HN 0.269 nan 8.270 nan 0.000 0.431 162 L N 0.168 121.367 121.223 -0.040 0.000 1.990 162 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 162 L C 2.624 179.389 176.870 -0.175 0.000 1.072 162 L CA 1.744 56.523 54.840 -0.102 0.000 0.755 162 L CB -0.544 41.458 42.059 -0.095 0.000 0.889 162 L HN 0.299 nan 8.230 nan 0.000 0.432 163 S N -0.564 115.025 115.700 -0.186 0.000 2.387 163 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 163 S C 1.835 176.324 174.600 -0.184 0.000 1.035 163 S CA 1.443 59.435 58.200 -0.347 0.000 1.014 163 S CB -0.292 62.584 63.200 -0.541 0.000 0.836 163 S HN 0.441 nan 8.310 nan 0.000 0.466 164 E N 1.000 121.256 120.200 0.094 0.000 2.077 164 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 164 E C 2.471 179.078 176.600 0.011 0.000 0.989 164 E CA 1.028 57.593 56.400 0.276 0.000 0.800 164 E CB -0.280 29.566 29.700 0.243 0.000 0.746 164 E HN 0.517 nan 8.360 nan 0.000 0.452 165 A N 1.785 124.502 122.820 -0.172 0.000 1.845 165 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 165 A C 2.181 179.225 177.584 -0.900 0.000 1.195 165 A CA 1.053 52.805 52.037 -0.475 0.000 0.616 165 A CB -0.664 18.072 19.000 -0.439 0.000 0.832 165 A HN 0.126 nan 8.150 nan 0.000 0.443 166 L N -1.527 119.264 121.223 -0.720 0.000 2.021 166 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 166 L C 2.502 179.088 176.870 -0.474 0.000 1.074 166 L CA 1.986 56.419 54.840 -0.679 0.000 0.760 166 L CB -1.851 39.879 42.059 -0.549 0.000 0.889 166 L HN 0.423 nan 8.230 nan 0.000 0.433 167 F N 0.243 120.036 119.950 -0.263 0.000 2.234 167 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 167 F C 2.649 178.414 175.800 -0.058 0.000 1.087 167 F CA 1.208 59.139 58.000 -0.115 0.000 1.340 167 F CB -0.424 38.556 39.000 -0.034 0.000 1.031 167 F HN 0.272 nan 8.300 nan 0.000 0.500 168 E N -0.039 120.199 120.200 0.064 0.000 2.204 168 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 168 E C 2.223 178.949 176.600 0.210 0.000 0.990 168 E CA 1.056 57.509 56.400 0.087 0.000 0.821 168 E CB -0.324 29.390 29.700 0.024 0.000 0.750 168 E HN 0.470 nan 8.360 nan 0.000 0.477 169 F N -0.570 119.403 119.950 0.038 0.000 2.234 169 F HA -0.002 4.524 4.527 -0.000 0.000 0.299 169 F C 1.802 177.608 175.800 0.011 0.000 1.087 169 F CA 0.401 58.402 58.000 0.002 0.000 1.340 169 F CB 0.332 39.311 39.000 -0.036 0.000 1.031 169 F HN 0.315 nan 8.300 nan 0.000 0.500 170 G N 0.938 109.867 108.800 0.216 0.000 2.198 170 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.156 170 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.156 170 G C 0.286 175.255 174.900 0.114 0.000 1.012 170 G CA -0.099 45.088 45.100 0.146 0.000 0.692 170 G HN 0.335 nan 8.290 nan 0.000 0.492 171 I N -0.782 119.840 120.570 0.087 0.000 3.045 171 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 171 I C 1.234 177.387 176.117 0.061 0.000 1.238 171 I CA 0.551 61.858 61.300 0.012 0.000 1.396 171 I CB 0.630 38.543 38.000 -0.145 0.000 1.355 171 I HN -0.084 nan 8.210 nan 0.000 0.601 172 S N 1.135 116.854 115.700 0.031 0.000 2.497 172 S HA 0.132 4.602 4.470 -0.000 0.000 0.221 172 S C 0.297 174.945 174.600 0.080 0.000 1.037 172 S CA 0.204 58.448 58.200 0.073 0.000 0.920 172 S CB -0.057 63.170 63.200 0.044 0.000 0.800 172 S HN 0.788 nan 8.310 nan 0.000 0.505 173 E N 0.320 120.502 120.200 -0.031 0.000 2.321 173 E HA 0.403 4.753 4.350 -0.000 0.000 0.281 173 E C -1.952 174.492 176.600 -0.260 0.000 0.910 173 E CA -0.359 55.993 56.400 -0.080 0.000 0.770 173 E CB 1.448 31.072 29.700 -0.125 0.000 1.225 173 E HN 0.074 nan 8.360 nan 0.000 0.417 174 L N 3.716 124.757 121.223 -0.305 0.000 2.277 174 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 174 L C -0.649 176.033 176.870 -0.313 0.000 1.028 174 L CA -0.303 54.273 54.840 -0.439 0.000 0.835 174 L CB 1.398 43.038 42.059 -0.699 0.000 1.215 174 L HN 0.445 nan 8.230 nan 0.000 0.425 175 S N 6.193 121.680 115.700 -0.355 0.000 2.399 175 S HA 0.443 4.913 4.470 -0.000 0.000 0.301 175 S C -0.235 174.254 174.600 -0.185 0.000 1.093 175 S CA -0.683 57.310 58.200 -0.345 0.000 1.077 175 S CB -0.021 62.799 63.200 -0.632 0.000 0.980 175 S HN 0.516 nan 8.310 nan 0.000 0.494 176 L N 4.850 125.976 121.223 -0.162 0.000 2.331 176 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 176 L C 0.995 177.832 176.870 -0.054 0.000 1.106 176 L CA -0.574 54.191 54.840 -0.125 0.000 0.824 176 L CB 0.784 42.742 42.059 -0.168 0.000 1.142 176 L HN 0.682 nan 8.230 nan 0.000 0.443 177 G N 0.646 109.437 108.800 -0.014 0.000 2.533 177 G HA2 0.378 4.337 3.960 -0.000 0.000 0.304 177 G HA3 0.378 4.337 3.960 -0.000 0.000 0.304 177 G C -1.544 173.378 174.900 0.038 0.000 1.263 177 G CA -0.281 44.806 45.100 -0.023 0.000 0.964 177 G HN 0.521 nan 8.290 nan 0.000 0.479 178 D N 0.668 121.056 120.400 -0.019 0.000 2.518 178 D HA 0.314 4.954 4.640 -0.000 0.000 0.230 178 D C 1.571 177.758 176.300 -0.189 0.000 1.138 178 D CA -0.338 53.721 54.000 0.098 0.000 0.964 178 D CB 0.571 41.507 40.800 0.227 0.000 1.011 178 D HN 0.143 nan 8.370 nan 0.000 0.517 179 T N 2.857 117.303 114.554 -0.180 0.000 2.569 179 T HA -0.153 4.196 4.350 -0.000 0.000 0.263 179 T C 1.988 176.702 174.700 0.023 0.000 1.074 179 T CA 1.368 63.370 62.100 -0.165 0.000 1.176 179 T CB -0.151 68.569 68.868 -0.246 0.000 0.863 179 T HN 0.601 nan 8.240 nan 0.000 0.410 180 I N 0.941 121.466 120.570 -0.076 0.000 2.423 180 I HA 0.044 4.213 4.170 -0.000 0.000 0.254 180 I C 1.717 177.905 176.117 0.118 0.000 1.151 180 I CA 1.702 62.992 61.300 -0.017 0.000 1.421 180 I CB -2.043 35.875 38.000 -0.136 0.000 1.079 180 I HN 0.611 nan 8.210 nan 0.000 0.431 181 G N 0.966 109.832 108.800 0.111 0.000 2.142 181 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.225 181 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.225 181 G C 0.493 175.438 174.900 0.075 0.000 1.015 181 G CA 0.252 45.432 45.100 0.132 0.000 0.716 181 G HN 1.198 nan 8.290 nan 0.000 0.508 182 A N -0.596 122.260 122.820 0.061 0.000 3.213 182 A HA 0.881 5.201 4.320 -0.000 0.000 0.308 182 A C 0.731 178.322 177.584 0.012 0.000 1.177 182 A CA 1.021 53.081 52.037 0.038 0.000 1.010 182 A CB -0.046 18.988 19.000 0.057 0.000 1.092 182 A HN 2.029 nan 8.150 nan 0.000 0.583 183 A N 1.631 124.414 122.820 -0.062 0.000 2.340 183 A HA 0.740 5.060 4.320 -0.000 0.000 0.331 183 A C -0.210 177.250 177.584 -0.205 0.000 1.140 183 A CA -0.801 51.126 52.037 -0.183 0.000 0.801 183 A CB 0.815 19.521 19.000 -0.489 0.000 1.234 183 A HN 0.694 nan 8.150 nan 0.000 0.469 184 N N 1.485 120.082 118.700 -0.171 0.000 2.328 184 N HA 0.399 5.139 4.740 -0.000 0.000 0.299 184 N C -2.769 172.651 175.510 -0.151 0.000 1.179 184 N CA -1.777 51.186 53.050 -0.145 0.000 0.793 184 N CB 1.621 40.065 38.487 -0.071 0.000 1.366 184 N HN 0.063 nan 8.380 nan 0.000 0.493 185 P HA -0.150 nan 4.420 nan 0.000 0.218 185 P C 1.093 178.373 177.300 -0.033 0.000 1.146 185 P CA 1.888 64.930 63.100 -0.096 0.000 0.820 185 P CB 0.119 31.774 31.700 -0.074 0.000 0.778 186 A N -0.810 121.998 122.820 -0.020 0.000 1.898 186 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 186 A C 2.363 179.973 177.584 0.043 0.000 1.183 186 A CA 1.269 53.314 52.037 0.013 0.000 0.622 186 A CB -1.180 17.827 19.000 0.012 0.000 0.824 186 A HN 0.138 nan 8.150 nan 0.000 0.444 187 Q N 0.101 119.925 119.800 0.040 0.000 2.079 187 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 187 Q C 2.035 178.152 176.000 0.196 0.000 0.974 187 Q CA 2.158 58.028 55.803 0.112 0.000 0.840 187 Q CB -0.272 28.532 28.738 0.109 0.000 0.898 187 Q HN 0.665 nan 8.270 nan 0.000 0.430 188 V N -1.749 118.226 119.914 0.101 0.000 2.913 188 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 188 V C 1.779 178.009 176.094 0.226 0.000 1.098 188 V CA 2.085 64.515 62.300 0.216 0.000 1.121 188 V CB -0.497 31.361 31.823 0.059 0.000 0.714 188 V HN 0.342 nan 8.190 nan 0.000 0.487 189 E N 1.415 121.699 120.200 0.140 0.000 2.060 189 E HA -0.159 4.190 4.350 -0.000 0.000 0.189 189 E C 2.358 179.030 176.600 0.119 0.000 0.974 189 E CA 1.529 58.000 56.400 0.118 0.000 0.808 189 E CB -0.129 29.616 29.700 0.075 0.000 0.768 189 E HN 0.844 nan 8.360 nan 0.000 0.453 190 T N -1.364 113.259 114.554 0.115 0.000 2.777 190 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 190 T C 2.004 176.775 174.700 0.119 0.000 1.040 190 T CA 1.239 63.398 62.100 0.100 0.000 1.141 190 T CB -0.522 68.398 68.868 0.087 0.000 0.868 190 T HN -0.002 nan 8.240 nan 0.000 0.444 191 V N 1.822 121.841 119.914 0.174 0.000 2.237 191 V HA -0.045 4.075 4.120 -0.000 0.000 0.245 191 V C 2.841 179.023 176.094 0.146 0.000 1.046 191 V CA 1.729 64.126 62.300 0.163 0.000 1.007 191 V CB -0.758 31.218 31.823 0.255 0.000 0.638 191 V HN 0.460 nan 8.190 nan 0.000 0.445 192 L N -0.196 121.144 121.223 0.194 0.000 2.265 192 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 192 L C 2.524 179.465 176.870 0.118 0.000 1.117 192 L CA 1.338 56.275 54.840 0.162 0.000 0.782 192 L CB -0.447 41.724 42.059 0.187 0.000 0.914 192 L HN 0.411 nan 8.230 nan 0.000 0.441 193 E N 0.510 120.772 120.200 0.104 0.000 2.047 193 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 193 E C 2.176 178.811 176.600 0.060 0.000 0.987 193 E CA 1.477 57.920 56.400 0.072 0.000 0.799 193 E CB -0.040 29.697 29.700 0.062 0.000 0.752 193 E HN 0.372 nan 8.360 nan 0.000 0.449 194 A N -0.094 122.767 122.820 0.068 0.000 1.968 194 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 194 A C 2.165 179.800 177.584 0.085 0.000 1.169 194 A CA 0.872 52.944 52.037 0.058 0.000 0.638 194 A CB -0.403 18.632 19.000 0.057 0.000 0.812 194 A HN 0.298 nan 8.150 nan 0.000 0.446 195 L N -0.840 120.464 121.223 0.135 0.000 2.084 195 L HA -0.015 4.325 4.340 -0.000 0.000 0.202 195 L C 2.339 179.353 176.870 0.240 0.000 1.074 195 L CA 0.713 55.709 54.840 0.261 0.000 0.757 195 L CB -0.468 41.720 42.059 0.214 0.000 0.918 195 L HN 0.306 nan 8.230 nan 0.000 0.444 196 L N 0.092 121.401 121.223 0.143 0.000 2.351 196 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 196 L C 2.058 178.935 176.870 0.011 0.000 1.127 196 L CA 0.704 55.596 54.840 0.088 0.000 0.786 196 L CB -0.562 41.536 42.059 0.065 0.000 0.914 196 L HN 0.257 nan 8.230 nan 0.000 0.443 197 A N -0.762 122.049 122.820 -0.015 0.000 2.359 197 A HA 0.079 4.399 4.320 -0.000 0.000 0.240 197 A C 1.922 179.395 177.584 -0.185 0.000 1.306 197 A CA 0.270 52.262 52.037 -0.075 0.000 0.898 197 A CB -0.297 18.674 19.000 -0.049 0.000 0.956 197 A HN 0.430 nan 8.150 nan 0.000 0.497 198 R N -2.367 117.946 120.500 -0.312 0.000 2.709 198 R HA 0.267 4.607 4.340 -0.000 0.000 0.200 198 R C -1.120 174.629 176.300 -0.917 0.000 0.974 198 R CA 0.142 55.831 56.100 -0.684 0.000 1.416 198 R CB 0.638 30.326 30.300 -1.019 0.000 1.709 198 R HN 0.359 nan 8.270 nan 0.000 0.546 199 F N 2.050 121.906 119.950 -0.156 0.000 2.577 199 F HA 0.538 5.065 4.527 -0.000 0.000 0.318 199 F C -2.148 173.513 175.800 -0.233 0.000 1.065 199 F CA -2.857 54.962 58.000 -0.301 0.000 0.929 199 F CB 1.117 39.898 39.000 -0.364 0.000 1.237 199 F HN -0.161 nan 8.300 nan 0.000 0.468 200 P HA 0.109 nan 4.420 nan 0.000 0.271 200 P C 0.098 177.380 177.300 -0.031 0.000 1.226 200 P CA 0.088 63.142 63.100 -0.077 0.000 0.765 200 P CB 1.354 32.989 31.700 -0.108 0.000 0.835 201 A N 4.599 127.413 122.820 -0.009 0.000 1.986 201 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 201 A C 1.920 179.493 177.584 -0.018 0.000 1.171 201 A CA 1.683 53.721 52.037 0.002 0.000 0.640 201 A CB -1.256 17.749 19.000 0.007 0.000 0.811 201 A HN 0.648 nan 8.150 nan 0.000 0.451 202 N N -0.571 118.115 118.700 -0.023 0.000 2.364 202 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 202 N C 0.978 176.473 175.510 -0.024 0.000 1.022 202 N CA 0.975 54.008 53.050 -0.028 0.000 0.883 202 N CB -0.094 38.379 38.487 -0.023 0.000 0.965 202 N HN 0.655 nan 8.380 nan 0.000 0.438 203 Q N 0.450 120.253 119.800 0.004 0.000 2.201 203 Q HA 0.313 4.653 4.340 -0.000 0.000 0.217 203 Q C -0.557 175.523 176.000 0.133 0.000 0.860 203 Q CA 0.076 55.928 55.803 0.083 0.000 0.984 203 Q CB 0.651 29.477 28.738 0.146 0.000 1.095 203 Q HN 0.300 nan 8.270 nan 0.000 0.477 204 I N 0.725 121.303 120.570 0.012 0.000 2.466 204 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 204 I C -0.660 175.350 176.117 -0.177 0.000 1.026 204 I CA -0.856 60.419 61.300 -0.041 0.000 1.078 204 I CB 1.831 39.830 38.000 -0.001 0.000 1.249 204 I HN -0.029 nan 8.210 nan 0.000 0.429 205 A N 7.214 129.889 122.820 -0.241 0.000 2.350 205 A HA 0.941 5.261 4.320 -0.000 0.000 0.318 205 A C -1.109 176.269 177.584 -0.344 0.000 1.132 205 A CA -0.586 51.238 52.037 -0.355 0.000 0.811 205 A CB 1.486 20.267 19.000 -0.364 0.000 1.313 205 A HN 0.668 nan 8.150 nan 0.000 0.454 206 L N 0.930 121.897 121.223 -0.426 0.000 2.385 206 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 206 L C -0.559 176.171 176.870 -0.234 0.000 0.990 206 L CA -0.281 54.327 54.840 -0.387 0.000 0.821 206 L CB 2.047 43.830 42.059 -0.460 0.000 1.279 206 L HN 0.944 nan 8.230 nan 0.000 0.412 207 H N 3.549 122.404 119.070 -0.359 0.000 2.736 207 H HA 0.409 4.965 4.556 -0.000 0.000 0.271 207 H C -1.252 173.940 175.328 -0.227 0.000 1.184 207 H CA -0.736 55.226 56.048 -0.145 0.000 1.378 207 H CB 0.634 30.418 29.762 0.036 0.000 1.428 207 H HN 0.323 nan 8.280 nan 0.000 0.500 208 F N 2.192 122.302 119.950 0.268 0.000 2.379 208 F HA 0.263 4.790 4.527 -0.000 0.000 0.332 208 F C 0.447 176.343 175.800 0.161 0.000 1.096 208 F CA -0.289 57.776 58.000 0.107 0.000 1.105 208 F CB 1.007 40.068 39.000 0.102 0.000 1.189 208 F HN 0.535 nan 8.300 nan 0.000 0.515 209 H N 1.567 120.772 119.070 0.225 0.000 2.587 209 H HA 0.175 4.731 4.556 -0.000 0.000 0.325 209 H C -0.478 174.901 175.328 0.084 0.000 1.012 209 H CA -0.759 55.350 56.048 0.102 0.000 1.213 209 H CB 1.146 30.923 29.762 0.025 0.000 1.431 209 H HN 0.535 nan 8.280 nan 0.000 0.492 210 D N 3.437 123.940 120.400 0.172 0.000 3.134 210 D HA -0.025 4.615 4.640 -0.000 0.000 0.248 210 D C 0.582 176.911 176.300 0.049 0.000 1.273 210 D CA -0.326 53.721 54.000 0.079 0.000 0.904 210 D CB 0.133 40.960 40.800 0.045 0.000 1.089 210 D HN 0.406 nan 8.370 nan 0.000 0.478 211 T N 0.367 114.960 114.554 0.065 0.000 2.881 211 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 211 T C 1.461 176.176 174.700 0.025 0.000 1.068 211 T CA 0.942 63.064 62.100 0.037 0.000 1.131 211 T CB 0.132 69.037 68.868 0.061 0.000 0.871 211 T HN 0.123 nan 8.240 nan 0.000 0.479 212 R N -0.044 120.471 120.500 0.024 0.000 2.468 212 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 212 R C 1.254 177.548 176.300 -0.010 0.000 0.963 212 R CA 0.043 56.146 56.100 0.005 0.000 1.083 212 R CB -0.017 30.285 30.300 0.003 0.000 1.200 212 R HN 0.322 nan 8.270 nan 0.000 0.541 213 G N 0.620 109.416 108.800 -0.007 0.000 2.273 213 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 213 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 213 G C 0.551 175.426 174.900 -0.043 0.000 1.047 213 G CA 1.006 46.096 45.100 -0.018 0.000 0.869 213 G HN 0.421 nan 8.290 nan 0.000 0.502 214 T N -4.215 110.301 114.554 -0.064 0.000 3.084 214 T HA 0.655 5.004 4.350 -0.000 0.000 0.270 214 T C 2.204 176.785 174.700 -0.199 0.000 1.008 214 T CA 1.066 63.094 62.100 -0.120 0.000 0.900 214 T CB 0.701 69.490 68.868 -0.130 0.000 1.084 214 T HN 1.261 nan 8.240 nan 0.000 0.538 215 A N 2.439 125.175 122.820 -0.140 0.000 1.849 215 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 215 A C 2.088 179.534 177.584 -0.230 0.000 1.202 215 A CA 1.528 53.465 52.037 -0.166 0.000 0.629 215 A CB -1.083 17.942 19.000 0.042 0.000 0.834 215 A HN 0.410 nan 8.150 nan 0.000 0.447 216 L N -0.378 120.769 121.223 -0.127 0.000 2.079 216 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 216 L C 2.992 179.754 176.870 -0.180 0.000 1.081 216 L CA 1.964 56.722 54.840 -0.136 0.000 0.752 216 L CB -0.995 41.015 42.059 -0.081 0.000 0.896 216 L HN 0.450 nan 8.230 nan 0.000 0.433 217 A N -0.937 121.776 122.820 -0.178 0.000 1.877 217 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 217 A C 1.472 178.919 177.584 -0.230 0.000 1.186 217 A CA 1.082 53.020 52.037 -0.166 0.000 0.620 217 A CB -0.625 18.289 19.000 -0.142 0.000 0.822 217 A HN 0.477 nan 8.150 nan 0.000 0.443 221 T N 1.375 115.964 114.554 0.058 0.000 2.720 221 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 221 T C 1.886 176.686 174.700 0.165 0.000 1.037 221 T CA 2.346 64.501 62.100 0.091 0.000 1.144 221 T CB -0.326 68.565 68.868 0.037 0.000 0.864 221 T HN 0.663 nan 8.240 nan 0.000 0.444 222 A N 1.128 124.090 122.820 0.238 0.000 1.877 222 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 222 A C 2.316 180.121 177.584 0.369 0.000 1.186 222 A CA 1.131 53.389 52.037 0.370 0.000 0.620 222 A CB -0.926 18.468 19.000 0.656 0.000 0.822 222 A HN 0.467 nan 8.150 nan 0.000 0.443 223 L N -0.435 121.010 121.223 0.370 0.000 2.129 223 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 223 L C 1.746 178.797 176.870 0.301 0.000 1.087 223 L CA 0.877 55.929 54.840 0.353 0.000 0.757 223 L CB -0.417 41.801 42.059 0.265 0.000 0.896 223 L HN 0.546 nan 8.230 nan 0.000 0.434 227 I N 2.794 123.415 120.570 0.085 0.000 2.880 227 I HA 0.255 4.425 4.170 -0.000 0.000 0.296 227 I C 1.640 177.759 176.117 0.003 0.000 1.220 227 I CA 1.736 63.017 61.300 -0.030 0.000 1.435 227 I CB 1.485 39.407 38.000 -0.132 0.000 1.339 227 I HN 0.224 nan 8.210 nan 0.000 0.583 228 T N 1.800 116.290 114.554 -0.106 0.000 3.209 228 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 228 T C -0.147 174.501 174.700 -0.086 0.000 0.977 228 T CA -0.267 61.846 62.100 0.022 0.000 0.922 228 T CB -0.347 68.545 68.868 0.040 0.000 1.152 228 T HN 0.147 nan 8.240 nan 0.000 0.527 229 V N 1.982 121.646 119.914 -0.416 0.000 2.444 229 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 229 V C -1.302 174.368 176.094 -0.706 0.000 1.022 229 V CA -0.890 61.178 62.300 -0.386 0.000 0.850 229 V CB 1.013 32.637 31.823 -0.332 0.000 0.992 229 V HN 0.401 nan 8.190 nan 0.000 0.426 230 F N 1.563 121.469 119.950 -0.073 0.000 2.556 230 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 230 F C 0.020 175.772 175.800 -0.080 0.000 1.106 230 F CA -0.816 57.156 58.000 -0.047 0.000 0.911 230 F CB 1.919 40.939 39.000 0.035 0.000 1.190 230 F HN 0.382 nan 8.300 nan 0.000 0.448 231 D N 1.316 121.754 120.400 0.063 0.000 2.255 231 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 231 D C 0.157 176.507 176.300 0.084 0.000 1.078 231 D CA 0.069 54.038 54.000 -0.053 0.000 0.896 231 D CB 1.850 42.447 40.800 -0.339 0.000 1.194 231 D HN 0.760 nan 8.370 nan 0.000 0.429 232 G N -0.796 108.045 108.800 0.069 0.000 2.695 232 G HA2 0.494 4.454 3.960 -0.000 0.000 0.290 232 G HA3 0.494 4.454 3.960 -0.000 0.000 0.290 232 G C -1.396 173.584 174.900 0.134 0.000 1.410 232 G CA -0.628 44.554 45.100 0.136 0.000 0.844 232 G HN 0.306 nan 8.290 nan 0.000 0.478 233 S N -0.633 115.165 115.700 0.163 0.000 2.605 233 S HA 0.639 5.109 4.470 -0.000 0.000 0.308 233 S C 0.364 175.069 174.600 0.174 0.000 1.113 233 S CA 0.039 58.344 58.200 0.175 0.000 1.049 233 S CB 0.729 64.046 63.200 0.194 0.000 1.001 233 S HN 1.640 nan 8.310 nan 0.000 0.480 234 A N 3.218 126.162 122.820 0.207 0.000 2.566 234 A HA 0.471 4.791 4.320 -0.000 0.000 0.245 234 A C 1.636 179.365 177.584 0.241 0.000 1.056 234 A CA 0.695 52.873 52.037 0.236 0.000 0.757 234 A CB -1.122 18.084 19.000 0.343 0.000 0.979 234 A HN 2.266 nan 8.150 nan 0.000 0.508 235 G N 1.506 110.399 108.800 0.155 0.000 2.257 235 G HA2 0.068 4.028 3.960 -0.000 0.000 0.267 235 G HA3 0.068 4.028 3.960 -0.000 0.000 0.267 235 G C 1.747 176.694 174.900 0.078 0.000 0.984 235 G CA 1.181 46.345 45.100 0.106 0.000 0.626 235 G HN 2.890 nan 8.290 nan 0.000 0.540 236 G N -0.943 107.915 108.800 0.097 0.000 2.131 236 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.223 236 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.223 236 G C 0.462 175.396 174.900 0.057 0.000 0.990 236 G CA 0.454 45.599 45.100 0.074 0.000 0.671 236 G HN 1.386 nan 8.290 nan 0.000 0.521 237 L N 0.209 121.478 121.223 0.076 0.000 2.536 237 L HA 0.356 4.696 4.340 -0.000 0.000 0.294 237 L C 1.452 178.345 176.870 0.037 0.000 1.257 237 L CA 1.713 56.581 54.840 0.046 0.000 0.850 237 L CB 0.373 42.475 42.059 0.072 0.000 1.105 237 L HN 1.549 nan 8.230 nan 0.000 0.517 238 G N 1.939 110.743 108.800 0.007 0.000 3.439 238 G HA2 0.012 3.972 3.960 -0.000 0.000 0.684 238 G HA3 0.012 3.972 3.960 -0.000 0.000 0.684 238 G C -0.115 174.754 174.900 -0.052 0.000 1.005 238 G CA -0.509 44.584 45.100 -0.011 0.000 0.837 238 G HN 1.035 nan 8.290 nan 0.000 0.470 239 G N -0.297 108.477 108.800 -0.043 0.000 2.528 239 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 239 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 239 G C 0.536 175.396 174.900 -0.068 0.000 1.192 239 G CA 0.190 45.260 45.100 -0.051 0.000 0.921 239 G HN 1.687 nan 8.290 nan 0.000 0.512 240 C N 2.759 122.024 119.300 -0.058 0.000 2.303 240 C HA 0.459 4.919 4.460 -0.000 0.000 0.341 240 C C -0.227 174.784 174.990 0.035 0.000 1.244 240 C CA -1.818 57.184 59.018 -0.027 0.000 1.765 240 C CB 0.877 28.618 27.740 0.001 0.000 2.379 240 C HN 0.593 nan 8.230 nan 0.000 0.530 241 P HA -0.178 nan 4.420 nan 0.000 0.220 241 P C 1.039 178.422 177.300 0.139 0.000 1.148 241 P CA 1.403 64.558 63.100 0.091 0.000 0.803 241 P CB -0.071 31.691 31.700 0.103 0.000 0.782 242 Y N 1.201 121.502 120.300 0.002 0.000 2.439 242 Y HA 0.272 4.822 4.550 -0.000 0.000 0.292 242 Y C 0.783 176.681 175.900 -0.003 0.000 1.130 242 Y CA 0.432 58.527 58.100 -0.009 0.000 1.254 242 Y CB -0.181 38.255 38.460 -0.040 0.000 1.000 242 Y HN -0.077 nan 8.280 nan 0.000 0.554 243 A N 1.928 124.743 122.820 -0.008 0.000 2.876 243 A HA 0.401 4.721 4.320 -0.000 0.000 0.309 243 A C -2.820 174.744 177.584 -0.033 0.000 1.168 243 A CA -1.344 50.644 52.037 -0.083 0.000 0.762 243 A CB 0.126 19.080 19.000 -0.077 0.000 1.262 243 A HN 0.059 nan 8.150 nan 0.000 0.435 244 P HA 0.303 nan 4.420 nan 0.000 0.268 244 P C 0.981 178.268 177.300 -0.022 0.000 1.205 244 P CA 1.738 64.828 63.100 -0.017 0.000 0.771 244 P CB 1.181 32.875 31.700 -0.011 0.000 0.858 245 G N 1.524 110.313 108.800 -0.018 0.000 2.175 245 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 245 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 245 G C 0.115 175.003 174.900 -0.020 0.000 0.982 245 G CA 0.280 45.368 45.100 -0.019 0.000 0.641 245 G HN 0.923 nan 8.290 nan 0.000 0.527 246 S N 0.036 115.723 115.700 -0.021 0.000 2.532 246 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 246 S C 0.368 174.953 174.600 -0.025 0.000 1.083 246 S CA 0.485 58.673 58.200 -0.019 0.000 1.025 246 S CB 2.072 65.263 63.200 -0.015 0.000 1.056 246 S HN 1.691 nan 8.310 nan 0.000 0.494 247 S N 1.782 117.469 115.700 -0.022 0.000 2.569 247 S HA 0.480 4.949 4.470 -0.000 0.000 0.274 247 S C 0.934 175.497 174.600 -0.063 0.000 1.353 247 S CA -0.195 57.987 58.200 -0.029 0.000 1.023 247 S CB 0.131 63.326 63.200 -0.010 0.000 0.876 247 S HN 1.165 nan 8.310 nan 0.000 0.540 248 G N 1.472 110.209 108.800 -0.104 0.000 2.766 248 G HA2 0.319 4.279 3.960 -0.000 0.000 0.206 248 G HA3 0.319 4.279 3.960 -0.000 0.000 0.206 248 G C -0.256 174.502 174.900 -0.237 0.000 2.072 248 G CA -0.648 44.281 45.100 -0.285 0.000 0.798 248 G HN 0.781 nan 8.290 nan 0.000 0.703 249 N N 0.945 119.572 118.700 -0.122 0.000 2.467 249 N HA 0.499 5.238 4.740 -0.000 0.000 0.262 249 N C -0.015 175.611 175.510 0.193 0.000 1.234 249 N CA 0.040 53.236 53.050 0.242 0.000 0.952 249 N CB 0.841 39.591 38.487 0.437 0.000 1.158 249 N HN 0.507 nan 8.380 nan 0.000 0.463 250 A N 0.079 123.047 122.820 0.246 0.000 2.511 250 A HA 0.441 4.761 4.320 -0.000 0.000 0.242 250 A C 0.479 178.147 177.584 0.141 0.000 1.069 250 A CA -0.374 51.764 52.037 0.168 0.000 0.763 250 A CB -0.644 18.464 19.000 0.180 0.000 1.001 250 A HN 0.886 nan 8.150 nan 0.000 0.498 251 A N 3.364 126.242 122.820 0.096 0.000 2.484 251 A HA 0.383 4.703 4.320 -0.000 0.000 0.268 251 A C 1.449 179.083 177.584 0.083 0.000 1.114 251 A CA 0.481 52.569 52.037 0.085 0.000 0.780 251 A CB -0.563 18.471 19.000 0.056 0.000 1.061 251 A HN 0.983 nan 8.150 nan 0.000 0.505 252 T N 1.810 116.420 114.554 0.093 0.000 2.653 252 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 252 T C 1.937 176.671 174.700 0.056 0.000 1.035 252 T CA 2.070 64.216 62.100 0.076 0.000 1.154 252 T CB -0.234 68.675 68.868 0.068 0.000 0.862 252 T HN 0.920 nan 8.240 nan 0.000 0.441 253 E N 1.857 122.085 120.200 0.046 0.000 2.077 253 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 253 E C 1.596 178.233 176.600 0.062 0.000 0.989 253 E CA 1.446 57.867 56.400 0.034 0.000 0.800 253 E CB -0.627 29.071 29.700 -0.003 0.000 0.746 253 E HN 0.430 nan 8.360 nan 0.000 0.452 254 D N 1.152 121.581 120.400 0.048 0.000 2.144 254 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 254 D C 2.255 178.605 176.300 0.084 0.000 0.984 254 D CA 0.878 54.912 54.000 0.055 0.000 0.834 254 D CB -0.202 40.613 40.800 0.025 0.000 0.955 254 D HN 0.305 nan 8.370 nan 0.000 0.465 255 I N 0.308 120.910 120.570 0.054 0.000 2.233 255 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 255 I C 2.377 178.502 176.117 0.014 0.000 1.093 255 I CA 0.534 61.843 61.300 0.016 0.000 1.380 255 I CB -0.155 37.858 38.000 0.022 0.000 1.067 255 I HN -0.119 nan 8.210 nan 0.000 0.413 256 V N 0.371 120.309 119.914 0.040 0.000 2.343 256 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 256 V C 1.522 177.638 176.094 0.036 0.000 1.051 256 V CA 1.249 63.566 62.300 0.028 0.000 1.036 256 V CB -0.774 31.068 31.823 0.031 0.000 0.654 256 V HN 0.355 nan 8.190 nan 0.000 0.451 260 E N 1.018 121.102 120.200 -0.193 0.000 2.051 260 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 260 E C 0.661 177.122 176.600 -0.232 0.000 0.991 260 E CA 0.979 57.266 56.400 -0.189 0.000 0.799 260 E CB -0.023 29.565 29.700 -0.187 0.000 0.748 260 E HN 0.342 nan 8.360 nan 0.000 0.449 264 I N 1.188 121.726 120.570 -0.055 0.000 2.389 264 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 264 I C 0.252 176.353 176.117 -0.026 0.000 0.999 264 I CA -0.731 60.552 61.300 -0.027 0.000 1.129 264 I CB 1.567 39.545 38.000 -0.037 0.000 1.288 264 I HN -0.437 nan 8.210 nan 0.000 0.444 265 K N 3.740 124.135 120.400 -0.008 0.000 2.298 265 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 265 K C 0.906 177.506 176.600 0.000 0.000 1.032 265 K CA -0.014 56.269 56.287 -0.008 0.000 0.958 265 K CB 1.087 33.586 32.500 -0.002 0.000 0.978 265 K HN 0.784 nan 8.250 nan 0.000 0.472 266 T N -1.905 112.646 114.554 -0.005 0.000 3.016 266 T HA 0.045 4.395 4.350 -0.000 0.000 0.271 266 T C 0.275 174.973 174.700 -0.002 0.000 0.968 266 T CA -0.329 61.773 62.100 0.002 0.000 0.891 266 T CB -0.004 68.865 68.868 0.001 0.000 1.149 266 T HN 0.517 nan 8.240 nan 0.000 0.524 267 N N 0.613 119.309 118.700 -0.006 0.000 2.713 267 N HA -0.118 4.621 4.740 -0.000 0.000 0.251 267 N C -0.548 174.955 175.510 -0.012 0.000 1.117 267 N CA 0.768 53.813 53.050 -0.008 0.000 0.770 267 N CB -1.708 36.774 38.487 -0.007 0.000 1.137 267 N HN 0.492 nan 8.380 nan 0.000 0.566 268 V N 0.895 120.801 119.914 -0.012 0.000 2.398 268 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 268 V C 0.642 176.727 176.094 -0.015 0.000 1.026 268 V CA -0.676 61.614 62.300 -0.016 0.000 0.868 268 V CB 1.809 33.624 31.823 -0.014 0.000 0.982 268 V HN 0.000 nan 8.190 nan 0.000 0.443 269 K N 4.490 124.879 120.400 -0.018 0.000 2.127 269 K HA 0.153 4.473 4.320 -0.000 0.000 0.261 269 K C 0.934 177.521 176.600 -0.021 0.000 1.129 269 K CA -0.329 55.950 56.287 -0.014 0.000 0.993 269 K CB 0.488 32.981 32.500 -0.012 0.000 1.410 269 K HN 0.516 nan 8.250 nan 0.000 0.380 270 L N 2.479 123.694 121.223 -0.012 0.000 2.030 270 L HA -0.331 4.009 4.340 -0.000 0.000 0.222 270 L C 2.318 179.144 176.870 -0.074 0.000 1.082 270 L CA 1.989 56.816 54.840 -0.022 0.000 0.785 270 L CB -0.375 41.700 42.059 0.027 0.000 0.895 270 L HN 0.730 nan 8.230 nan 0.000 0.439 271 E N 0.010 120.186 120.200 -0.040 0.000 2.068 271 E HA -0.317 4.033 4.350 -0.000 0.000 0.207 271 E C 2.163 178.692 176.600 -0.119 0.000 1.032 271 E CA 2.372 58.741 56.400 -0.051 0.000 0.839 271 E CB -0.156 29.572 29.700 0.047 0.000 0.758 271 E HN 0.624 nan 8.360 nan 0.000 0.457 272 K N 0.109 120.474 120.400 -0.059 0.000 2.032 272 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 272 K C 2.395 178.940 176.600 -0.091 0.000 1.048 272 K CA 1.286 57.541 56.287 -0.053 0.000 0.927 272 K CB -0.391 32.087 32.500 -0.036 0.000 0.712 272 K HN 0.096 nan 8.250 nan 0.000 0.441 273 L N 1.776 122.941 121.223 -0.097 0.000 1.990 273 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 273 L C 2.067 178.860 176.870 -0.127 0.000 1.072 273 L CA 1.585 56.373 54.840 -0.086 0.000 0.755 273 L CB -0.508 41.512 42.059 -0.065 0.000 0.889 273 L HN 0.142 nan 8.230 nan 0.000 0.432 274 L N -1.245 119.800 121.223 -0.295 0.000 2.043 274 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 274 L C 2.739 179.293 176.870 -0.527 0.000 1.075 274 L CA 1.731 56.233 54.840 -0.562 0.000 0.752 274 L CB -0.807 40.552 42.059 -1.166 0.000 0.891 274 L HN 0.398 nan 8.230 nan 0.000 0.432 275 S N -0.690 114.758 115.700 -0.419 0.000 2.368 275 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 275 S C 2.115 176.805 174.600 0.151 0.000 1.030 275 S CA 1.284 59.491 58.200 0.012 0.000 0.999 275 S CB -0.147 63.116 63.200 0.106 0.000 0.844 275 S HN 0.458 nan 8.310 nan 0.000 0.459 276 A N 1.208 124.096 122.820 0.114 0.000 1.933 276 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 276 A C 2.438 180.307 177.584 0.475 0.000 1.175 276 A CA 1.816 54.023 52.037 0.283 0.000 0.628 276 A CB -1.310 17.771 19.000 0.135 0.000 0.814 276 A HN 0.726 nan 8.150 nan 0.000 0.444 277 A N -0.065 122.924 122.820 0.282 0.000 1.877 277 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 277 A C 2.144 179.846 177.584 0.196 0.000 1.186 277 A CA 2.040 54.229 52.037 0.254 0.000 0.620 277 A CB -0.509 18.565 19.000 0.122 0.000 0.822 277 A HN 0.546 nan 8.150 nan 0.000 0.443 278 K N -1.832 118.687 120.400 0.198 0.000 2.103 278 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 278 K C 1.794 178.491 176.600 0.161 0.000 1.048 278 K CA 1.617 58.017 56.287 0.190 0.000 0.930 278 K CB -0.311 32.362 32.500 0.288 0.000 0.716 278 K HN 0.621 nan 8.250 nan 0.000 0.444 279 W N 1.791 123.129 121.300 0.063 0.000 2.304 279 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 279 W C 1.754 178.197 176.519 -0.126 0.000 1.242 279 W CA 2.783 60.137 57.345 0.015 0.000 1.243 279 W CB -0.500 29.021 29.460 0.103 0.000 1.170 279 W HN 0.125 nan 8.180 nan 0.000 0.460 280 I N -0.837 119.716 120.570 -0.028 0.000 2.264 280 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 280 I C 2.298 178.213 176.117 -0.337 0.000 1.111 280 I CA 2.131 63.176 61.300 -0.425 0.000 1.382 280 I CB -1.281 36.194 38.000 -0.874 0.000 1.060 280 I HN 0.148 nan 8.210 nan 0.000 0.418 281 E N 1.402 121.488 120.200 -0.190 0.000 2.118 281 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 281 E C 2.095 178.589 176.600 -0.178 0.000 0.992 281 E CA 1.771 58.086 56.400 -0.141 0.000 0.804 281 E CB -0.001 29.667 29.700 -0.053 0.000 0.741 281 E HN 0.654 nan 8.360 nan 0.000 0.458 282 E N 0.192 120.256 120.200 -0.227 0.000 2.107 282 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 282 E C 0.803 177.206 176.600 -0.329 0.000 0.982 282 E CA 0.530 56.775 56.400 -0.257 0.000 0.809 282 E CB 0.152 29.678 29.700 -0.290 0.000 0.756 282 E HN -0.075 nan 8.360 nan 0.000 0.459 286 K N 1.255 121.608 120.400 -0.080 0.000 2.426 286 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 286 K C -2.905 173.661 176.600 -0.056 0.000 0.941 286 K CA -1.904 54.348 56.287 -0.059 0.000 0.808 286 K CB 3.271 35.739 32.500 -0.054 0.000 1.265 286 K HN -0.034 nan 8.250 nan 0.000 0.432 287 P HA 0.159 nan 4.420 nan 0.000 0.280 287 P C -0.737 176.548 177.300 -0.026 0.000 1.244 287 P CA -0.634 62.448 63.100 -0.030 0.000 0.784 287 P CB 0.743 32.430 31.700 -0.022 0.000 0.913 288 L N 6.160 127.373 121.223 -0.018 0.000 2.357 288 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 288 L C -0.757 176.113 176.870 -0.000 0.000 1.080 288 L CA -2.220 52.614 54.840 -0.009 0.000 0.803 288 L CB 0.131 42.191 42.059 0.000 0.000 1.174 288 L HN 0.310 nan 8.230 nan 0.000 0.443 289 P HA -0.099 nan 4.420 nan 0.000 0.225 289 P C 0.537 177.841 177.300 0.007 0.000 1.148 289 P CA 0.324 63.425 63.100 0.002 0.000 0.779 289 P CB 0.244 31.945 31.700 0.002 0.000 0.780 290 S N 0.502 116.211 115.700 0.016 0.000 2.626 290 S HA -0.042 4.428 4.470 -0.000 0.000 0.303 290 S C 1.549 176.149 174.600 0.001 0.000 1.256 290 S CA -0.337 57.872 58.200 0.015 0.000 1.069 290 S CB 0.219 63.435 63.200 0.028 0.000 0.807 290 S HN -0.044 nan 8.310 nan 0.000 0.500 291 R N 4.643 125.133 120.500 -0.017 0.000 2.057 291 R HA -0.012 4.327 4.340 -0.000 0.000 0.229 291 R C 1.768 178.037 176.300 -0.052 0.000 1.136 291 R CA 1.831 57.908 56.100 -0.037 0.000 0.952 291 R CB -1.500 28.765 30.300 -0.057 0.000 0.848 291 R HN 0.697 nan 8.270 nan 0.000 0.430 292 N N 1.110 119.762 118.700 -0.079 0.000 2.289 292 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 292 N C 1.590 177.108 175.510 0.014 0.000 1.016 292 N CA 0.473 53.468 53.050 -0.091 0.000 0.872 292 N CB -0.178 38.223 38.487 -0.143 0.000 0.973 292 N HN 0.009 nan 8.380 nan 0.000 0.433 293 L N 0.808 122.048 121.223 0.028 0.000 2.046 293 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 293 L C 1.831 178.783 176.870 0.136 0.000 1.077 293 L CA 1.667 56.565 54.840 0.097 0.000 0.747 293 L CB -0.495 41.606 42.059 0.070 0.000 0.896 293 L HN 0.142 nan 8.230 nan 0.000 0.432 294 Q N -0.576 119.263 119.800 0.065 0.000 2.050 294 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 294 Q C 2.381 178.409 176.000 0.047 0.000 0.980 294 Q CA 1.895 57.725 55.803 0.045 0.000 0.840 294 Q CB -1.008 27.736 28.738 0.011 0.000 0.898 294 Q HN 0.479 nan 8.270 nan 0.000 0.424 295 V N 0.991 120.929 119.914 0.039 0.000 2.343 295 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 295 V C 2.074 178.220 176.094 0.086 0.000 1.051 295 V CA 1.715 64.033 62.300 0.029 0.000 1.036 295 V CB -0.765 31.050 31.823 -0.013 0.000 0.654 295 V HN 0.169 nan 8.190 nan 0.000 0.451 296 F N 1.642 121.577 119.950 -0.026 0.000 2.095 296 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 296 F C 2.156 177.957 175.800 0.002 0.000 1.104 296 F CA 1.737 59.734 58.000 -0.005 0.000 1.232 296 F CB -0.334 38.672 39.000 0.010 0.000 0.987 296 F HN 0.043 nan 8.300 nan 0.000 0.475 297 K N 1.147 121.555 120.400 0.013 0.000 2.633 297 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 297 K C 0.654 177.186 176.600 -0.114 0.000 1.033 297 K CA 0.551 56.783 56.287 -0.093 0.000 0.980 297 K CB -0.467 32.039 32.500 0.009 0.000 0.800 297 K HN 0.249 nan 8.250 nan 0.000 0.493 298 S N 0.000 115.635 115.700 -0.109 0.000 2.498 298 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 298 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 298 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517