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 2zzu_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.723 174.700 0.038 0.000 1.109 6 T CA 0.000 62.115 62.100 0.025 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 7 V N 1.519 121.473 119.914 0.068 0.000 2.815 7 V HA 0.917 5.037 4.120 0.000 0.000 0.314 7 V C 0.467 176.639 176.094 0.129 0.000 1.064 7 V CA -0.215 62.140 62.300 0.093 0.000 0.952 7 V CB 1.423 33.325 31.823 0.131 0.000 1.020 7 V HN 1.648 nan 8.190 nan 0.000 0.439 8 A N 4.642 127.526 122.820 0.108 0.000 2.340 8 A HA 0.825 5.145 4.320 0.000 0.000 0.268 8 A C 0.564 178.263 177.584 0.192 0.000 1.100 8 A CA 0.186 52.283 52.037 0.101 0.000 0.803 8 A CB 0.584 19.593 19.000 0.014 0.000 1.043 8 A HN 1.918 nan 8.150 nan 0.000 0.488 9 A N 0.737 123.619 122.820 0.103 0.000 2.429 9 A HA 0.587 4.907 4.320 0.000 0.000 0.242 9 A C -0.139 177.526 177.584 0.136 0.000 1.088 9 A CA 0.665 52.718 52.037 0.027 0.000 0.784 9 A CB -0.154 18.596 19.000 -0.415 0.000 1.038 9 A HN 1.830 nan 8.150 nan 0.000 0.501 10 Y N -2.865 117.443 120.300 0.013 0.000 2.689 10 Y HA 0.546 5.097 4.550 0.000 0.000 0.333 10 Y C 0.036 175.955 175.900 0.033 0.000 1.208 10 Y CA -1.237 56.867 58.100 0.007 0.000 1.055 10 Y CB 0.748 39.216 38.460 0.012 0.000 1.304 10 Y HN 0.635 nan 8.280 nan 0.000 0.455 11 N N 0.123 118.923 118.700 0.166 0.000 2.725 11 N HA -0.166 4.574 4.740 0.000 0.000 0.249 11 N C -1.219 174.289 175.510 -0.003 0.000 1.103 11 N CA 0.755 53.848 53.050 0.072 0.000 0.707 11 N CB -0.927 37.581 38.487 0.034 0.000 1.043 11 N HN 0.665 nan 8.380 nan 0.000 0.553 12 L N 0.901 122.120 121.223 -0.006 0.000 2.559 12 L HA 0.096 4.436 4.340 0.000 0.000 0.274 12 L C 1.040 177.857 176.870 -0.088 0.000 1.205 12 L CA 1.188 55.989 54.840 -0.065 0.000 0.907 12 L CB 0.391 42.376 42.059 -0.124 0.000 1.153 12 L HN 0.044 nan 8.230 nan 0.000 0.490 13 T N 1.537 115.996 114.554 -0.159 0.000 2.900 13 T HA 0.439 4.789 4.350 0.000 0.000 0.295 13 T C -1.045 173.504 174.700 -0.251 0.000 1.044 13 T CA -0.524 61.512 62.100 -0.107 0.000 0.995 13 T CB 0.878 69.725 68.868 -0.034 0.000 1.072 13 T HN 0.293 nan 8.240 nan 0.000 0.473 14 W N 2.305 123.563 121.300 -0.069 0.000 2.390 14 W HA 0.547 5.207 4.660 0.000 0.000 0.312 14 W C 0.299 176.733 176.519 -0.142 0.000 1.123 14 W CA -0.792 56.430 57.345 -0.205 0.000 1.202 14 W CB 0.879 30.104 29.460 -0.392 0.000 1.251 14 W HN 0.063 nan 8.180 nan 0.000 0.511 15 K N 3.061 123.475 120.400 0.023 0.000 2.521 15 K HA 0.403 4.723 4.320 0.000 0.000 0.248 15 K C -0.887 175.731 176.600 0.030 0.000 0.978 15 K CA -0.510 55.789 56.287 0.020 0.000 0.947 15 K CB 1.699 34.179 32.500 -0.033 0.000 1.165 15 K HN 0.319 nan 8.250 nan 0.000 0.445 16 S N 1.369 117.120 115.700 0.084 0.000 2.557 16 S HA 0.633 5.103 4.470 0.000 0.000 0.291 16 S C -1.124 173.513 174.600 0.061 0.000 1.116 16 S CA -0.326 57.938 58.200 0.107 0.000 0.992 16 S CB 1.018 64.381 63.200 0.272 0.000 1.028 16 S HN 0.400 nan 8.310 nan 0.000 0.484 17 T N 4.667 119.233 114.554 0.019 0.000 2.937 17 T HA 0.408 4.758 4.350 0.000 0.000 0.297 17 T C -0.427 174.247 174.700 -0.043 0.000 0.991 17 T CA -0.721 61.363 62.100 -0.025 0.000 0.990 17 T CB 0.984 69.847 68.868 -0.008 0.000 0.991 17 T HN 0.728 nan 8.240 nan 0.000 0.440 18 N N 1.822 120.443 118.700 -0.132 0.000 2.708 18 N HA -0.207 4.533 4.740 0.000 0.000 0.249 18 N C 0.075 175.626 175.510 0.068 0.000 1.097 18 N CA 0.975 53.977 53.050 -0.080 0.000 0.710 18 N CB -1.291 37.230 38.487 0.058 0.000 1.032 18 N HN 0.849 nan 8.380 nan 0.000 0.551 19 F N -3.875 116.159 119.950 0.140 0.000 2.656 19 F HA -0.272 4.255 4.527 0.000 0.000 0.381 19 F C 0.937 176.807 175.800 0.116 0.000 0.603 19 F CA 1.037 59.124 58.000 0.146 0.000 1.335 19 F CB -1.442 37.634 39.000 0.126 0.000 1.836 19 F HN 0.066 nan 8.300 nan 0.000 0.290 20 K N 2.332 122.841 120.400 0.182 0.000 2.278 20 K HA 0.412 4.732 4.320 0.000 0.000 0.289 20 K C -0.384 176.276 176.600 0.100 0.000 1.080 20 K CA 0.464 56.822 56.287 0.119 0.000 0.934 20 K CB 0.266 32.801 32.500 0.060 0.000 1.093 20 K HN 0.137 nan 8.250 nan 0.000 0.459 21 T N 6.025 120.646 114.554 0.110 0.000 2.770 21 T HA 0.464 4.814 4.350 0.000 0.000 0.297 21 T C -0.053 174.659 174.700 0.019 0.000 0.997 21 T CA -0.537 61.606 62.100 0.072 0.000 0.949 21 T CB 0.190 69.124 68.868 0.111 0.000 0.941 21 T HN 0.417 nan 8.240 nan 0.000 0.457 22 I N 3.524 124.076 120.570 -0.030 0.000 2.433 22 I HA 0.423 4.593 4.170 0.000 0.000 0.292 22 I C -0.734 175.276 176.117 -0.178 0.000 1.001 22 I CA -1.159 60.090 61.300 -0.085 0.000 1.119 22 I CB 1.967 39.916 38.000 -0.085 0.000 1.289 22 I HN 0.340 nan 8.210 nan 0.000 0.438 23 L N 6.945 128.025 121.223 -0.239 0.000 2.275 23 L HA 0.455 4.795 4.340 0.000 0.000 0.288 23 L C -0.411 176.346 176.870 -0.189 0.000 1.046 23 L CA 0.333 54.947 54.840 -0.376 0.000 0.805 23 L CB 0.728 42.502 42.059 -0.476 0.000 1.193 23 L HN 0.549 nan 8.230 nan 0.000 0.426 24 E N 4.030 124.101 120.200 -0.215 0.000 2.277 24 E HA 0.607 4.957 4.350 0.000 0.000 0.266 24 E C -1.571 174.970 176.600 -0.098 0.000 0.901 24 E CA -0.549 55.682 56.400 -0.283 0.000 0.782 24 E CB 1.943 31.474 29.700 -0.282 0.000 1.228 24 E HN 0.670 nan 8.360 nan 0.000 0.424 25 W N 0.194 121.294 121.300 -0.333 0.000 3.019 25 W HA 0.578 5.239 4.660 0.001 0.000 0.412 25 W C -1.318 174.956 176.519 -0.409 0.000 1.087 25 W CA -0.663 56.454 57.345 -0.380 0.000 1.170 25 W CB 0.716 29.914 29.460 -0.436 0.000 1.483 25 W HN 0.297 nan 8.180 nan 0.000 0.606 26 E N 0.803 120.879 120.200 -0.208 0.000 2.446 26 E HA 0.497 4.847 4.350 0.000 0.000 0.276 26 E C -2.622 173.791 176.600 -0.311 0.000 0.969 26 E CA -2.038 54.105 56.400 -0.428 0.000 0.800 26 E CB 3.389 32.620 29.700 -0.781 0.000 1.341 26 E HN 0.130 nan 8.360 nan 0.000 0.460 27 P HA 0.236 nan 4.420 nan 0.000 0.304 27 P C -1.095 176.253 177.300 0.079 0.000 1.310 27 P CA -0.789 62.303 63.100 -0.013 0.000 0.796 27 P CB 0.778 32.585 31.700 0.177 0.000 1.297 28 K N 1.531 121.959 120.400 0.047 0.000 2.307 28 K HA 0.197 4.517 4.320 0.000 0.000 0.285 28 K C -1.763 174.912 176.600 0.125 0.000 1.073 28 K CA -1.620 54.701 56.287 0.056 0.000 0.996 28 K CB -1.482 31.027 32.500 0.016 0.000 0.994 28 K HN 0.408 nan 8.250 nan 0.000 0.452 29 P HA -0.138 nan 4.420 nan 0.000 0.262 29 P C -0.490 176.858 177.300 0.080 0.000 1.151 29 P CA 0.230 63.430 63.100 0.167 0.000 0.757 29 P CB 0.361 32.168 31.700 0.178 0.000 0.754 30 V N 4.279 124.226 119.914 0.055 0.000 2.439 30 V HA 0.211 4.331 4.120 0.000 0.000 0.277 30 V C 0.735 176.841 176.094 0.021 0.000 1.008 30 V CA -0.487 61.837 62.300 0.039 0.000 0.846 30 V CB 0.071 31.922 31.823 0.047 0.000 1.031 30 V HN 0.756 nan 8.190 nan 0.000 0.441 31 N N 2.471 121.178 118.700 0.012 0.000 2.850 31 N HA -0.200 4.541 4.740 0.000 0.000 0.249 31 N C 0.019 175.525 175.510 -0.006 0.000 1.060 31 N CA 0.993 54.047 53.050 0.007 0.000 0.825 31 N CB -0.436 38.058 38.487 0.011 0.000 1.132 31 N HN 0.947 nan 8.380 nan 0.000 0.564 32 Q N -0.613 119.163 119.800 -0.039 0.000 2.315 32 Q HA 0.662 5.002 4.340 0.000 0.000 0.273 32 Q C -0.593 175.274 176.000 -0.222 0.000 1.053 32 Q CA -0.981 54.761 55.803 -0.102 0.000 0.817 32 Q CB 2.298 30.953 28.738 -0.139 0.000 1.326 32 Q HN 0.081 nan 8.270 nan 0.000 0.423 33 V N -0.115 119.718 119.914 -0.136 0.000 3.193 33 V HA 0.720 4.840 4.120 0.000 0.000 0.320 33 V C -1.281 174.725 176.094 -0.146 0.000 1.112 33 V CA -0.596 61.661 62.300 -0.072 0.000 1.026 33 V CB 1.275 33.214 31.823 0.192 0.000 1.128 33 V HN 0.820 nan 8.190 nan 0.000 0.452 34 Y N -1.104 119.412 120.300 0.360 0.000 2.576 34 Y HA 0.797 5.348 4.550 0.000 0.000 0.346 34 Y C 0.207 176.270 175.900 0.271 0.000 1.018 34 Y CA -0.725 57.539 58.100 0.274 0.000 1.050 34 Y CB 2.578 41.177 38.460 0.231 0.000 1.280 34 Y HN 0.755 nan 8.280 nan 0.000 0.474 35 T N 1.809 116.591 114.554 0.380 0.000 2.971 35 T HA 0.556 4.906 4.350 0.000 0.000 0.304 35 T C -1.196 173.501 174.700 -0.006 0.000 1.038 35 T CA -0.607 61.623 62.100 0.217 0.000 1.007 35 T CB 1.364 70.471 68.868 0.398 0.000 1.055 35 T HN 0.333 nan 8.240 nan 0.000 0.451 36 V N 3.673 123.500 119.914 -0.145 0.000 2.630 36 V HA 0.558 4.678 4.120 0.000 0.000 0.305 36 V C -0.271 175.708 176.094 -0.190 0.000 1.046 36 V CA -0.719 61.412 62.300 -0.282 0.000 0.934 36 V CB 1.896 33.568 31.823 -0.252 0.000 1.003 36 V HN 0.797 nan 8.190 nan 0.000 0.451 37 Q N 3.040 122.706 119.800 -0.222 0.000 2.347 37 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 37 Q C -1.191 174.920 176.000 0.186 0.000 1.064 37 Q CA -0.527 55.287 55.803 0.018 0.000 0.800 37 Q CB 3.321 32.050 28.738 -0.016 0.000 1.304 37 Q HN 0.726 nan 8.270 nan 0.000 0.438 38 I N 0.852 121.590 120.570 0.281 0.000 2.828 38 I HA 0.709 4.879 4.170 0.000 0.000 0.302 38 I C -1.218 175.018 176.117 0.199 0.000 1.101 38 I CA -0.347 61.127 61.300 0.291 0.000 1.031 38 I CB 2.041 40.175 38.000 0.224 0.000 1.231 38 I HN 0.868 nan 8.210 nan 0.000 0.427 39 S N 2.592 118.336 115.700 0.074 0.000 2.636 39 S HA 0.533 5.003 4.470 0.000 0.000 0.266 39 S C -0.777 173.711 174.600 -0.187 0.000 1.147 39 S CA -0.422 57.661 58.200 -0.195 0.000 0.815 39 S CB 1.376 64.068 63.200 -0.847 0.000 1.119 39 S HN 0.811 nan 8.310 nan 0.000 0.470 40 T N -1.191 113.184 114.554 -0.298 0.000 2.943 40 T HA 0.509 4.859 4.350 0.000 0.000 0.284 40 T C 1.008 175.516 174.700 -0.320 0.000 1.015 40 T CA -0.678 61.201 62.100 -0.368 0.000 1.042 40 T CB 1.514 70.155 68.868 -0.378 0.000 1.055 40 T HN 0.890 nan 8.240 nan 0.000 0.500 41 K N 0.608 120.859 120.400 -0.248 0.000 2.144 41 K HA -0.151 4.169 4.320 0.000 0.000 0.209 41 K C 1.584 178.082 176.600 -0.171 0.000 1.047 41 K CA 1.733 57.913 56.287 -0.179 0.000 0.927 41 K CB -0.317 32.111 32.500 -0.120 0.000 0.716 41 K HN 0.544 nan 8.250 nan 0.000 0.454 42 S N -0.539 115.059 115.700 -0.169 0.000 2.578 42 S HA 0.224 4.694 4.470 0.000 0.000 0.231 42 S C 0.119 174.629 174.600 -0.149 0.000 0.994 42 S CA -0.206 57.914 58.200 -0.132 0.000 0.956 42 S CB 1.331 64.473 63.200 -0.096 0.000 0.870 42 S HN 0.480 nan 8.310 nan 0.000 0.494 43 G N 0.666 109.339 108.800 -0.211 0.000 2.511 43 G HA2 0.479 4.440 3.960 0.000 0.000 0.316 43 G HA3 0.479 4.440 3.960 0.000 0.000 0.316 43 G C -0.960 173.789 174.900 -0.252 0.000 1.210 43 G CA -0.495 44.491 45.100 -0.190 0.000 0.969 43 G HN 0.107 nan 8.290 nan 0.000 0.492 44 D N -0.865 119.442 120.400 -0.156 0.000 2.354 44 D HA 0.189 4.829 4.640 0.000 0.000 0.247 44 D C -0.451 175.758 176.300 -0.151 0.000 1.138 44 D CA 0.186 54.119 54.000 -0.112 0.000 0.958 44 D CB 0.887 41.696 40.800 0.015 0.000 1.144 44 D HN 0.322 nan 8.370 nan 0.000 0.458 45 W N 1.051 122.384 121.300 0.055 0.000 2.311 45 W HA 0.232 4.892 4.660 -0.000 0.000 0.310 45 W C 0.968 177.534 176.519 0.079 0.000 1.274 45 W CA -0.404 56.979 57.345 0.064 0.000 1.215 45 W CB 0.588 30.087 29.460 0.064 0.000 1.227 45 W HN -0.060 nan 8.180 nan 0.000 0.523 46 K N 2.600 123.175 120.400 0.291 0.000 2.292 46 K HA 0.455 4.776 4.320 0.000 0.000 0.257 46 K C -0.349 176.385 176.600 0.223 0.000 0.940 46 K CA -0.464 55.957 56.287 0.224 0.000 0.811 46 K CB 1.064 33.659 32.500 0.158 0.000 1.120 46 K HN 0.361 nan 8.250 nan 0.000 0.428 47 S N 3.037 118.886 115.700 0.248 0.000 2.610 47 S HA 0.438 4.908 4.470 0.000 0.000 0.273 47 S C -0.742 173.848 174.600 -0.016 0.000 1.274 47 S CA -0.675 57.650 58.200 0.208 0.000 1.023 47 S CB 0.874 64.327 63.200 0.422 0.000 0.962 47 S HN 0.464 nan 8.310 nan 0.000 0.523 48 K N -0.021 120.163 120.400 -0.360 0.000 2.536 48 K HA 0.375 4.695 4.320 0.000 0.000 0.269 48 K C -0.805 175.332 176.600 -0.773 0.000 0.965 48 K CA -0.795 55.104 56.287 -0.648 0.000 0.860 48 K CB 1.331 33.682 32.500 -0.249 0.000 1.423 48 K HN 0.795 nan 8.250 nan 0.000 0.438 49 c N 1.642 119.809 118.600 -0.721 0.000 3.514 49 c HA -0.158 4.412 4.570 0.000 0.000 0.286 49 c C 0.195 174.104 174.090 -0.301 0.000 1.302 49 c CA -0.197 55.923 56.329 -0.348 0.000 2.239 49 c CB -2.942 39.517 42.510 -0.086 0.000 1.429 49 c HN 0.542 nan 8.230 nan 0.000 0.565 50 F N 0.501 120.447 119.950 -0.007 0.000 2.571 50 F HA 0.351 4.878 4.527 0.000 0.000 0.384 50 F C 1.172 176.938 175.800 -0.057 0.000 1.058 50 F CA 0.168 58.058 58.000 -0.184 0.000 1.200 50 F CB -0.304 38.596 39.000 -0.167 0.000 1.077 50 F HN 0.527 nan 8.300 nan 0.000 0.558 51 Y N 0.108 120.587 120.300 0.297 0.000 3.225 51 Y HA -0.304 4.246 4.550 0.000 0.000 0.211 51 Y C 0.982 177.005 175.900 0.206 0.000 1.223 51 Y CA 0.568 58.801 58.100 0.221 0.000 1.284 51 Y CB -2.420 36.110 38.460 0.117 0.000 1.367 51 Y HN 0.713 nan 8.280 nan 0.000 0.566 52 T N -0.494 114.252 114.554 0.320 0.000 2.868 52 T HA 0.380 4.731 4.350 0.000 0.000 0.292 52 T C 1.327 176.214 174.700 0.313 0.000 1.028 52 T CA 0.260 62.525 62.100 0.275 0.000 1.059 52 T CB 0.938 69.949 68.868 0.239 0.000 0.991 52 T HN 0.453 nan 8.240 nan 0.000 0.531 53 T N 0.111 114.800 114.554 0.225 0.000 3.023 53 T HA 0.242 4.592 4.350 0.000 0.000 0.253 53 T C 0.322 175.138 174.700 0.192 0.000 1.038 53 T CA -0.414 61.809 62.100 0.206 0.000 0.962 53 T CB 0.120 69.059 68.868 0.118 0.000 1.018 53 T HN 0.518 nan 8.240 nan 0.000 0.521 54 D N 3.191 123.665 120.400 0.124 0.000 2.360 54 D HA 0.202 4.842 4.640 0.000 0.000 0.242 54 D C 0.752 176.944 176.300 -0.180 0.000 1.184 54 D CA 0.388 54.365 54.000 -0.040 0.000 0.930 54 D CB 1.221 41.965 40.800 -0.093 0.000 1.161 54 D HN 0.385 nan 8.370 nan 0.000 0.447 55 T N -2.513 111.707 114.554 -0.558 0.000 3.268 55 T HA 0.339 4.689 4.350 0.000 0.000 0.258 55 T C 0.066 173.648 174.700 -1.864 0.000 0.966 55 T CA -0.686 60.581 62.100 -1.388 0.000 0.952 55 T CB -0.333 67.968 68.868 -0.946 0.000 1.132 55 T HN 0.544 nan 8.240 nan 0.000 0.536 56 E N -0.696 118.672 120.200 -1.386 0.000 2.412 56 E HA 0.606 4.956 4.350 0.000 0.000 0.279 56 E C -1.844 174.538 176.600 -0.363 0.000 0.984 56 E CA -1.316 54.565 56.400 -0.865 0.000 0.788 56 E CB 1.568 30.991 29.700 -0.461 0.000 1.277 56 E HN 0.163 nan 8.360 nan 0.000 0.455 57 c N 2.295 120.834 118.600 -0.102 0.000 2.705 57 c HA 0.407 4.977 4.570 0.000 0.000 0.369 57 c C -1.333 172.732 174.090 -0.041 0.000 1.069 57 c CA -0.567 55.770 56.329 0.014 0.000 1.260 57 c CB 0.543 43.149 42.510 0.160 0.000 1.764 57 c HN 0.892 nan 8.230 nan 0.000 0.469 58 D N 3.760 124.135 120.400 -0.041 0.000 2.371 58 D HA 0.313 4.953 4.640 0.000 0.000 0.256 58 D C 0.475 176.766 176.300 -0.015 0.000 1.193 58 D CA 0.182 54.166 54.000 -0.028 0.000 0.881 58 D CB 0.666 41.458 40.800 -0.013 0.000 1.143 58 D HN 0.655 nan 8.370 nan 0.000 0.473 59 L N 3.254 124.477 121.223 -0.001 0.000 2.959 59 L HA 0.116 4.456 4.340 0.000 0.000 0.259 59 L C 1.898 178.783 176.870 0.025 0.000 1.185 59 L CA -0.207 54.642 54.840 0.015 0.000 0.998 59 L CB 0.192 42.278 42.059 0.045 0.000 1.337 59 L HN 0.401 nan 8.230 nan 0.000 0.555 60 T N -0.059 114.521 114.554 0.044 0.000 2.607 60 T HA -0.215 4.135 4.350 0.000 0.000 0.267 60 T C 1.308 176.041 174.700 0.056 0.000 1.049 60 T CA 2.030 64.174 62.100 0.072 0.000 1.162 60 T CB -0.120 68.802 68.868 0.090 0.000 0.863 60 T HN 0.338 nan 8.240 nan 0.000 0.424 61 D N 0.757 121.188 120.400 0.052 0.000 2.221 61 D HA -0.088 4.552 4.640 0.000 0.000 0.204 61 D C 2.224 178.539 176.300 0.025 0.000 0.982 61 D CA 0.796 54.824 54.000 0.046 0.000 0.857 61 D CB -0.162 40.667 40.800 0.049 0.000 0.934 61 D HN 0.426 nan 8.370 nan 0.000 0.475 62 E N 0.397 120.601 120.200 0.006 0.000 2.060 62 E HA -0.058 4.292 4.350 0.000 0.000 0.189 62 E C 2.425 178.969 176.600 -0.094 0.000 0.974 62 E CA 0.290 56.684 56.400 -0.010 0.000 0.808 62 E CB -0.348 29.352 29.700 -0.001 0.000 0.768 62 E HN 0.467 nan 8.360 nan 0.000 0.453 63 I N -0.203 120.234 120.570 -0.222 0.000 2.546 63 I HA -0.129 4.042 4.170 0.000 0.000 0.255 63 I C 2.071 178.136 176.117 -0.088 0.000 1.163 63 I CA 0.756 61.806 61.300 -0.417 0.000 1.457 63 I CB -0.868 36.912 38.000 -0.366 0.000 1.092 63 I HN -0.077 nan 8.210 nan 0.000 0.434 64 V N -1.484 118.415 119.914 -0.025 0.000 3.444 64 V HA 0.068 4.188 4.120 0.000 0.000 0.271 64 V C 2.029 178.099 176.094 -0.040 0.000 1.188 64 V CA 0.907 63.179 62.300 -0.046 0.000 1.168 64 V CB -1.605 30.210 31.823 -0.014 0.000 0.810 64 V HN 0.426 nan 8.190 nan 0.000 0.500 65 K N 0.713 121.119 120.400 0.010 0.000 2.288 65 K HA 0.031 4.351 4.320 0.000 0.000 0.201 65 K C 0.368 176.982 176.600 0.023 0.000 1.048 65 K CA 1.100 57.401 56.287 0.024 0.000 0.956 65 K CB 0.108 32.644 32.500 0.061 0.000 0.746 65 K HN 0.547 nan 8.250 nan 0.000 0.461 66 D N -0.325 120.114 120.400 0.066 0.000 2.349 66 D HA -0.037 4.603 4.640 0.000 0.000 0.224 66 D C 0.487 176.846 176.300 0.098 0.000 1.323 66 D CA -0.167 53.853 54.000 0.034 0.000 0.917 66 D CB 0.898 41.716 40.800 0.030 0.000 1.524 66 D HN -0.110 nan 8.370 nan 0.000 0.505 67 V N 1.611 121.511 119.914 -0.023 0.000 2.913 67 V HA 0.026 4.146 4.120 0.000 0.000 0.260 67 V C 1.454 177.596 176.094 0.081 0.000 1.098 67 V CA 1.099 63.420 62.300 0.035 0.000 1.121 67 V CB -0.423 31.294 31.823 -0.176 0.000 0.714 67 V HN 0.283 nan 8.190 nan 0.000 0.487 68 K N -0.141 120.227 120.400 -0.053 0.000 2.404 68 K HA 0.207 4.527 4.320 0.000 0.000 0.194 68 K C 0.689 177.235 176.600 -0.090 0.000 1.023 68 K CA -0.160 56.064 56.287 -0.105 0.000 1.094 68 K CB 0.155 32.494 32.500 -0.268 0.000 0.841 68 K HN 0.502 nan 8.250 nan 0.000 0.523 69 Q N 0.498 120.253 119.800 -0.074 0.000 2.256 69 Q HA 0.167 4.507 4.340 0.000 0.000 0.232 69 Q C -0.294 175.538 176.000 -0.280 0.000 0.965 69 Q CA 0.293 55.945 55.803 -0.252 0.000 0.908 69 Q CB 1.624 30.083 28.738 -0.465 0.000 1.209 69 Q HN -0.081 nan 8.270 nan 0.000 0.489 70 T N 2.391 116.730 114.554 -0.358 0.000 2.758 70 T HA 0.458 4.808 4.350 0.000 0.000 0.285 70 T C -0.839 173.665 174.700 -0.326 0.000 0.981 70 T CA -0.276 61.686 62.100 -0.229 0.000 0.965 70 T CB 0.004 68.784 68.868 -0.148 0.000 0.927 70 T HN 0.196 nan 8.240 nan 0.000 0.448 71 Y N 2.193 122.464 120.300 -0.049 0.000 2.419 71 Y HA 0.718 5.268 4.550 0.000 0.000 0.328 71 Y C -0.090 175.866 175.900 0.094 0.000 1.162 71 Y CA -1.446 56.666 58.100 0.019 0.000 1.174 71 Y CB 1.068 39.580 38.460 0.086 0.000 1.228 71 Y HN 0.386 nan 8.280 nan 0.000 0.473 72 L N 1.922 123.327 121.223 0.304 0.000 2.381 72 L HA 0.937 5.277 4.340 0.000 0.000 0.268 72 L C -0.939 176.210 176.870 0.464 0.000 0.997 72 L CA -0.716 54.346 54.840 0.370 0.000 0.818 72 L CB 1.597 43.817 42.059 0.268 0.000 1.310 72 L HN 0.739 nan 8.230 nan 0.000 0.416 73 A N 4.378 127.483 122.820 0.474 0.000 2.430 73 A HA 1.021 5.341 4.320 0.000 0.000 0.300 73 A C -1.331 176.310 177.584 0.094 0.000 1.124 73 A CA -0.736 51.472 52.037 0.285 0.000 0.766 73 A CB 1.645 20.721 19.000 0.126 0.000 1.328 73 A HN 0.766 nan 8.150 nan 0.000 0.424 74 R N -0.094 120.321 120.500 -0.143 0.000 2.584 74 R HA 0.641 4.981 4.340 0.000 0.000 0.276 74 R C -2.103 173.823 176.300 -0.624 0.000 1.046 74 R CA -0.708 55.192 56.100 -0.333 0.000 0.906 74 R CB 1.421 31.478 30.300 -0.405 0.000 1.215 74 R HN 0.319 nan 8.270 nan 0.000 0.449 75 V N 3.616 123.172 119.914 -0.596 0.000 2.350 75 V HA 0.388 4.509 4.120 0.000 0.000 0.276 75 V C -0.601 175.237 176.094 -0.426 0.000 1.028 75 V CA -0.546 61.313 62.300 -0.736 0.000 0.860 75 V CB 0.549 31.656 31.823 -1.193 0.000 0.990 75 V HN 0.511 nan 8.190 nan 0.000 0.453 76 F N 2.207 122.011 119.950 -0.243 0.000 2.384 76 F HA 0.500 5.027 4.527 0.000 0.000 0.338 76 F C 0.957 176.546 175.800 -0.350 0.000 1.103 76 F CA -0.327 57.500 58.000 -0.288 0.000 1.157 76 F CB 1.366 40.140 39.000 -0.376 0.000 1.167 76 F HN 0.359 nan 8.300 nan 0.000 0.529 77 S N 2.524 118.103 115.700 -0.202 0.000 2.454 77 S HA 0.662 5.132 4.470 0.000 0.000 0.306 77 S C -1.431 172.885 174.600 -0.472 0.000 1.100 77 S CA -0.541 57.518 58.200 -0.235 0.000 1.087 77 S CB 0.724 63.919 63.200 -0.009 0.000 1.019 77 S HN 0.349 nan 8.310 nan 0.000 0.480 78 Y N 2.428 122.732 120.300 0.007 0.000 2.462 78 Y HA 0.506 5.056 4.550 0.000 0.000 0.346 78 Y C -2.161 173.724 175.900 -0.026 0.000 0.976 78 Y CA -2.360 55.751 58.100 0.019 0.000 1.044 78 Y CB 1.083 39.593 38.460 0.083 0.000 1.230 78 Y HN 0.415 nan 8.280 nan 0.000 0.455 92 P HA 0.290 nan 4.420 nan 0.000 0.274 92 P C -0.547 176.769 177.300 0.027 0.000 1.256 92 P CA -0.473 62.570 63.100 -0.096 0.000 0.795 92 P CB 0.732 32.271 31.700 -0.269 0.000 1.038 93 L N 1.165 122.399 121.223 0.018 0.000 2.380 93 L HA 0.305 4.645 4.340 0.000 0.000 0.273 93 L C 0.243 177.229 176.870 0.193 0.000 1.138 93 L CA -0.469 54.408 54.840 0.063 0.000 0.832 93 L CB -0.136 41.926 42.059 0.005 0.000 1.124 93 L HN 0.548 nan 8.230 nan 0.000 0.454 94 Y N 0.718 121.044 120.300 0.044 0.000 2.744 94 Y HA 0.804 5.354 4.550 0.000 0.000 0.330 94 Y C -1.159 174.713 175.900 -0.048 0.000 1.263 94 Y CA -1.468 56.649 58.100 0.028 0.000 1.065 94 Y CB 1.590 40.145 38.460 0.159 0.000 1.306 94 Y HN 0.462 nan 8.280 nan 0.000 0.459 95 E N 1.025 121.196 120.200 -0.048 0.000 2.321 95 E HA 0.402 4.752 4.350 0.000 0.000 0.278 95 E C -1.976 174.617 176.600 -0.012 0.000 0.902 95 E CA -0.611 55.717 56.400 -0.120 0.000 0.758 95 E CB 1.311 30.950 29.700 -0.102 0.000 1.213 95 E HN 0.673 nan 8.360 nan 0.000 0.426 96 N N 1.161 119.885 118.700 0.040 0.000 2.493 96 N HA 0.353 5.093 4.740 0.000 0.000 0.275 96 N C -0.452 175.097 175.510 0.065 0.000 1.186 96 N CA -0.203 52.903 53.050 0.093 0.000 0.978 96 N CB 1.377 39.963 38.487 0.166 0.000 1.184 96 N HN 0.605 nan 8.380 nan 0.000 0.487 97 S N 0.054 115.822 115.700 0.114 0.000 2.730 97 S HA 0.662 5.132 4.470 0.000 0.000 0.284 97 S C -2.647 172.151 174.600 0.330 0.000 1.153 97 S CA -1.163 57.132 58.200 0.158 0.000 0.995 97 S CB 1.233 64.493 63.200 0.101 0.000 1.058 97 S HN 0.221 nan 8.310 nan 0.000 0.552 98 P HA 0.286 nan 4.420 nan 0.000 0.277 98 P C -0.601 176.972 177.300 0.454 0.000 1.240 98 P CA -0.502 62.841 63.100 0.405 0.000 0.798 98 P CB 0.281 32.224 31.700 0.406 0.000 0.979 99 E N 0.733 121.074 120.200 0.235 0.000 2.415 99 E HA 0.165 4.515 4.350 0.000 0.000 0.262 99 E C -0.867 175.722 176.600 -0.018 0.000 1.038 99 E CA 0.396 56.876 56.400 0.134 0.000 0.921 99 E CB 0.258 29.998 29.700 0.067 0.000 0.950 99 E HN 0.319 nan 8.360 nan 0.000 0.438 100 F N 1.151 120.871 119.950 -0.384 0.000 2.562 100 F HA 0.218 4.745 4.527 0.000 0.000 0.319 100 F C -0.894 174.743 175.800 -0.271 0.000 1.154 100 F CA -0.480 57.120 58.000 -0.667 0.000 0.931 100 F CB 1.774 39.679 39.000 -1.825 0.000 1.198 100 F HN 0.121 nan 8.300 nan 0.000 0.444 101 T N 8.539 122.645 114.554 -0.747 0.000 2.963 101 T HA 0.233 4.583 4.350 0.000 0.000 0.343 101 T C -2.007 172.303 174.700 -0.649 0.000 1.146 101 T CA -1.229 60.603 62.100 -0.446 0.000 1.016 101 T CB 1.319 70.055 68.868 -0.220 0.000 1.046 101 T HN 0.327 nan 8.240 nan 0.000 0.496 102 P HA -0.241 nan 4.420 nan 0.000 0.216 102 P C 1.147 178.521 177.300 0.124 0.000 1.167 102 P CA 1.165 64.181 63.100 -0.140 0.000 0.933 102 P CB 0.004 31.908 31.700 0.341 0.000 0.793 103 Y N -0.175 120.210 120.300 0.142 0.000 2.139 103 Y HA -0.203 4.348 4.550 0.000 0.000 0.282 103 Y C 2.018 178.025 175.900 0.179 0.000 1.179 103 Y CA 1.628 59.835 58.100 0.178 0.000 1.161 103 Y CB -0.909 37.566 38.460 0.026 0.000 0.970 103 Y HN -0.141 nan 8.280 nan 0.000 0.511 104 L N -0.990 120.288 121.223 0.091 0.000 2.529 104 L HA 0.033 4.373 4.340 0.000 0.000 0.223 104 L C 1.373 178.178 176.870 -0.108 0.000 1.113 104 L CA 0.756 55.590 54.840 -0.010 0.000 0.861 104 L CB -0.118 41.936 42.059 -0.008 0.000 1.012 104 L HN 0.211 nan 8.230 nan 0.000 0.461 105 E N -1.561 118.515 120.200 -0.208 0.000 2.474 105 E HA 0.048 4.398 4.350 0.000 0.000 0.215 105 E C 0.641 177.191 176.600 -0.083 0.000 0.867 105 E CA -0.086 56.200 56.400 -0.190 0.000 1.135 105 E CB 0.619 30.122 29.700 -0.327 0.000 1.147 105 E HN 0.037 nan 8.360 nan 0.000 0.534 106 T N 2.181 116.663 114.554 -0.120 0.000 2.908 106 T HA 0.009 4.359 4.350 0.000 0.000 0.301 106 T C 0.215 174.831 174.700 -0.140 0.000 1.019 106 T CA -0.142 61.904 62.100 -0.089 0.000 1.152 106 T CB 0.060 68.664 68.868 -0.441 0.000 0.966 106 T HN 0.004 nan 8.240 nan 0.000 0.540 107 N N 4.292 122.951 118.700 -0.069 0.000 2.479 107 N HA 0.133 4.873 4.740 0.000 0.000 0.257 107 N C -0.240 175.199 175.510 -0.119 0.000 1.232 107 N CA -0.090 52.914 53.050 -0.078 0.000 0.920 107 N CB 0.616 39.086 38.487 -0.028 0.000 1.105 107 N HN 0.564 nan 8.380 nan 0.000 0.444 108 L N 1.303 122.455 121.223 -0.118 0.000 2.281 108 L HA 0.294 4.634 4.340 0.000 0.000 0.285 108 L C 1.519 178.365 176.870 -0.041 0.000 1.074 108 L CA -0.655 54.122 54.840 -0.106 0.000 0.817 108 L CB 0.652 42.622 42.059 -0.148 0.000 1.168 108 L HN 0.481 nan 8.230 nan 0.000 0.434 109 G N 2.173 110.965 108.800 -0.012 0.000 2.664 109 G HA2 0.022 3.983 3.960 0.000 0.000 0.242 109 G HA3 0.022 3.983 3.960 0.000 0.000 0.242 109 G C -0.270 174.648 174.900 0.031 0.000 1.225 109 G CA -0.372 44.734 45.100 0.010 0.000 0.849 109 G HN 0.697 nan 8.290 nan 0.000 0.581 110 Q N 0.751 120.568 119.800 0.029 0.000 2.274 110 Q HA 0.169 4.509 4.340 0.000 0.000 0.280 110 Q C -2.028 174.004 176.000 0.054 0.000 1.047 110 Q CA -1.070 54.757 55.803 0.040 0.000 0.907 110 Q CB 0.641 29.397 28.738 0.030 0.000 1.171 110 Q HN 0.218 nan 8.270 nan 0.000 0.381 111 P HA 0.231 nan 4.420 nan 0.000 0.277 111 P C -1.266 176.053 177.300 0.032 0.000 1.271 111 P CA -0.396 62.742 63.100 0.064 0.000 0.795 111 P CB 0.997 32.753 31.700 0.092 0.000 1.101 112 T N 0.599 115.152 114.554 -0.000 0.000 2.928 112 T HA 0.440 4.790 4.350 0.000 0.000 0.296 112 T C -0.030 174.660 174.700 -0.016 0.000 1.000 112 T CA -0.401 61.702 62.100 0.004 0.000 0.989 112 T CB 0.358 69.226 68.868 0.000 0.000 1.005 112 T HN 0.178 nan 8.240 nan 0.000 0.442 113 I N 3.294 123.877 120.570 0.022 0.000 2.436 113 I HA 0.098 4.268 4.170 0.000 0.000 0.289 113 I C 1.819 177.933 176.117 -0.004 0.000 1.083 113 I CA -0.018 61.302 61.300 0.033 0.000 1.372 113 I CB 1.044 39.126 38.000 0.135 0.000 1.408 113 I HN 0.760 nan 8.210 nan 0.000 0.516 114 Q N 4.907 124.679 119.800 -0.046 0.000 2.187 114 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 114 Q C 0.310 176.229 176.000 -0.135 0.000 0.957 114 Q CA 0.994 56.751 55.803 -0.077 0.000 0.857 114 Q CB 0.430 29.122 28.738 -0.077 0.000 0.929 114 Q HN 0.906 nan 8.270 nan 0.000 0.453 115 S N -1.874 113.733 115.700 -0.155 0.000 2.655 115 S HA 0.458 4.928 4.470 0.000 0.000 0.263 115 S C -1.690 172.771 174.600 -0.230 0.000 1.091 115 S CA -0.685 57.304 58.200 -0.352 0.000 0.865 115 S CB 0.392 63.433 63.200 -0.266 0.000 1.146 115 S HN 0.414 nan 8.310 nan 0.000 0.482 116 F N -0.847 119.042 119.950 -0.101 0.000 2.688 116 F HA 0.675 5.202 4.527 0.000 0.000 0.332 116 F C -1.271 174.468 175.800 -0.102 0.000 1.131 116 F CA -0.864 57.048 58.000 -0.147 0.000 1.113 116 F CB 0.334 39.185 39.000 -0.247 0.000 1.359 116 F HN 0.860 nan 8.300 nan 0.000 0.551 117 E N 2.226 122.478 120.200 0.086 0.000 2.165 117 E HA 0.435 4.785 4.350 0.000 0.000 0.266 117 E C -1.032 175.590 176.600 0.037 0.000 0.889 117 E CA -1.026 55.406 56.400 0.053 0.000 0.756 117 E CB 2.463 32.161 29.700 -0.004 0.000 1.131 117 E HN 0.753 nan 8.360 nan 0.000 0.411 118 Q N 2.255 122.084 119.800 0.049 0.000 2.340 118 Q HA 0.312 4.652 4.340 0.000 0.000 0.249 118 Q C -0.993 175.006 176.000 -0.002 0.000 0.957 118 Q CA -0.578 55.230 55.803 0.008 0.000 0.882 118 Q CB 1.123 29.873 28.738 0.021 0.000 1.235 118 Q HN 0.592 nan 8.270 nan 0.000 0.439 119 V N 4.334 124.237 119.914 -0.017 0.000 2.558 119 V HA 0.371 4.491 4.120 0.000 0.000 0.261 119 V C 0.578 176.663 176.094 -0.014 0.000 0.958 119 V CA 0.162 62.454 62.300 -0.014 0.000 0.852 119 V CB 0.153 31.965 31.823 -0.018 0.000 1.067 119 V HN 1.147 nan 8.190 nan 0.000 0.468 120 G N 3.808 112.605 108.800 -0.007 0.000 2.687 120 G HA2 -0.376 3.584 3.960 0.000 0.000 0.303 120 G HA3 -0.376 3.584 3.960 0.000 0.000 0.303 120 G C 1.048 175.944 174.900 -0.008 0.000 1.209 120 G CA 1.103 46.201 45.100 -0.004 0.000 0.968 120 G HN 0.986 nan 8.290 nan 0.000 0.549 121 T N 1.802 116.349 114.554 -0.012 0.000 3.105 121 T HA 0.472 4.822 4.350 0.000 0.000 0.253 121 T C 0.497 175.173 174.700 -0.040 0.000 1.047 121 T CA 1.333 63.423 62.100 -0.016 0.000 0.944 121 T CB -0.372 68.494 68.868 -0.003 0.000 1.016 121 T HN 0.580 nan 8.240 nan 0.000 0.544 122 K N 0.408 120.777 120.400 -0.052 0.000 2.477 122 K HA 0.696 5.016 4.320 0.000 0.000 0.255 122 K C -1.605 174.936 176.600 -0.099 0.000 0.952 122 K CA -0.944 55.295 56.287 -0.079 0.000 0.826 122 K CB 2.898 35.364 32.500 -0.056 0.000 1.331 122 K HN -0.111 nan 8.250 nan 0.000 0.437 123 V N 1.551 121.375 119.914 -0.152 0.000 2.680 123 V HA 0.278 4.398 4.120 0.000 0.000 0.309 123 V C -0.910 175.077 176.094 -0.179 0.000 1.052 123 V CA -0.950 61.247 62.300 -0.172 0.000 0.908 123 V CB 1.845 33.506 31.823 -0.269 0.000 1.001 123 V HN 0.775 nan 8.190 nan 0.000 0.431 124 N N 3.414 122.042 118.700 -0.120 0.000 2.469 124 N HA 0.423 5.163 4.740 0.000 0.000 0.253 124 N C -1.114 174.341 175.510 -0.091 0.000 0.970 124 N CA -0.245 52.748 53.050 -0.096 0.000 0.940 124 N CB 1.542 39.994 38.487 -0.057 0.000 1.128 124 N HN 0.377 nan 8.380 nan 0.000 0.503 125 V N 3.278 123.116 119.914 -0.126 0.000 2.383 125 V HA 0.377 4.498 4.120 0.000 0.000 0.275 125 V C 0.149 176.244 176.094 0.001 0.000 1.036 125 V CA -0.449 61.794 62.300 -0.095 0.000 0.889 125 V CB 1.095 32.757 31.823 -0.268 0.000 0.985 125 V HN 0.682 nan 8.190 nan 0.000 0.459 126 T N 4.809 119.355 114.554 -0.013 0.000 2.771 126 T HA 0.477 4.827 4.350 0.000 0.000 0.281 126 T C -0.192 174.461 174.700 -0.078 0.000 0.982 126 T CA -0.348 61.713 62.100 -0.066 0.000 0.978 126 T CB 1.529 70.351 68.868 -0.075 0.000 0.930 126 T HN 0.325 nan 8.240 nan 0.000 0.447 127 V N 3.727 123.544 119.914 -0.162 0.000 2.383 127 V HA 0.245 4.365 4.120 0.000 0.000 0.275 127 V C 0.697 176.657 176.094 -0.222 0.000 1.036 127 V CA -0.815 61.334 62.300 -0.251 0.000 0.889 127 V CB 1.152 32.618 31.823 -0.594 0.000 0.985 127 V HN 0.864 nan 8.190 nan 0.000 0.459 128 E N 3.357 123.470 120.200 -0.145 0.000 2.417 128 E HA -0.032 4.318 4.350 0.000 0.000 0.261 128 E C -0.543 176.013 176.600 -0.073 0.000 1.000 128 E CA -0.347 56.002 56.400 -0.085 0.000 0.919 128 E CB 0.554 30.224 29.700 -0.051 0.000 0.955 128 E HN 0.711 nan 8.360 nan 0.000 0.455 129 D N 4.800 125.189 120.400 -0.020 0.000 2.517 129 D HA 0.027 4.667 4.640 0.000 0.000 0.220 129 D C -0.170 176.176 176.300 0.077 0.000 1.158 129 D CA -0.080 53.953 54.000 0.056 0.000 0.992 129 D CB 0.058 40.909 40.800 0.084 0.000 1.058 129 D HN 0.428 nan 8.370 nan 0.000 0.516 130 E N 1.877 122.123 120.200 0.077 0.000 2.485 130 E HA -0.093 4.257 4.350 0.000 0.000 0.266 130 E C 0.391 177.049 176.600 0.096 0.000 1.090 130 E CA -0.041 56.402 56.400 0.071 0.000 0.987 130 E CB 0.638 30.379 29.700 0.069 0.000 0.974 130 E HN 0.477 nan 8.360 nan 0.000 0.455 131 R N 0.842 121.383 120.500 0.069 0.000 2.532 131 R HA 0.394 4.735 4.340 0.000 0.000 0.272 131 R C -0.010 176.342 176.300 0.086 0.000 1.032 131 R CA -0.593 55.558 56.100 0.085 0.000 1.089 131 R CB 1.044 31.371 30.300 0.044 0.000 1.098 131 R HN 0.540 nan 8.270 nan 0.000 0.526 132 T N -1.640 113.006 114.554 0.153 0.000 2.841 132 T HA 0.273 4.623 4.350 0.000 0.000 0.276 132 T C 0.833 175.642 174.700 0.182 0.000 1.003 132 T CA -1.121 61.113 62.100 0.223 0.000 0.995 132 T CB 0.905 70.022 68.868 0.415 0.000 1.260 132 T HN 0.341 nan 8.240 nan 0.000 0.581 133 L N 0.586 121.965 121.223 0.261 0.000 2.558 133 L HA 0.271 4.611 4.340 0.000 0.000 0.225 133 L C 0.629 177.706 176.870 0.346 0.000 1.128 133 L CA 0.466 55.471 54.840 0.275 0.000 0.868 133 L CB -0.478 41.720 42.059 0.232 0.000 1.006 133 L HN 0.527 nan 8.230 nan 0.000 0.454 134 V N 1.963 121.999 119.914 0.205 0.000 2.458 134 V HA -0.014 4.106 4.120 0.000 0.000 0.287 134 V C 0.970 177.119 176.094 0.092 0.000 1.009 134 V CA 0.025 62.344 62.300 0.033 0.000 1.091 134 V CB -0.004 31.713 31.823 -0.176 0.000 0.960 134 V HN 0.302 nan 8.190 nan 0.000 0.476 135 R N 4.529 125.032 120.500 0.005 0.000 2.500 135 R HA 0.755 5.095 4.340 0.000 0.000 0.277 135 R C 0.043 176.282 176.300 -0.103 0.000 1.026 135 R CA -0.766 55.259 56.100 -0.124 0.000 1.058 135 R CB 1.208 31.402 30.300 -0.177 0.000 1.078 135 R HN 0.615 nan 8.270 nan 0.000 0.509 136 R N 1.852 122.278 120.500 -0.123 0.000 2.725 136 R HA 0.031 4.371 4.340 0.000 0.000 0.276 136 R C -1.232 175.016 176.300 -0.086 0.000 1.189 136 R CA -0.453 55.595 56.100 -0.086 0.000 1.083 136 R CB 0.615 30.877 30.300 -0.063 0.000 1.262 136 R HN 0.840 nan 8.270 nan 0.000 0.415 137 N N 2.595 121.250 118.700 -0.075 0.000 2.725 137 N HA -0.262 4.478 4.740 0.000 0.000 0.249 137 N C -0.360 175.103 175.510 -0.079 0.000 1.103 137 N CA 1.600 54.611 53.050 -0.064 0.000 0.707 137 N CB -1.326 37.132 38.487 -0.048 0.000 1.043 137 N HN 0.970 nan 8.380 nan 0.000 0.553 138 N N -2.162 116.470 118.700 -0.113 0.000 2.862 138 N HA -0.239 4.501 4.740 0.000 0.000 0.248 138 N C -1.009 174.391 175.510 -0.183 0.000 1.116 138 N CA 1.018 53.984 53.050 -0.140 0.000 0.727 138 N CB -1.099 37.334 38.487 -0.088 0.000 1.083 138 N HN 0.680 nan 8.380 nan 0.000 0.555 139 T N -3.113 111.303 114.554 -0.230 0.000 2.816 139 T HA 0.620 4.970 4.350 0.000 0.000 0.299 139 T C -0.810 173.707 174.700 -0.306 0.000 1.230 139 T CA -0.742 61.222 62.100 -0.227 0.000 1.007 139 T CB 1.149 69.973 68.868 -0.073 0.000 1.289 139 T HN 0.071 nan 8.240 nan 0.000 0.508 140 F N 1.196 121.156 119.950 0.017 0.000 2.404 140 F HA 0.550 5.077 4.527 0.000 0.000 0.354 140 F C 0.385 176.203 175.800 0.029 0.000 1.122 140 F CA -1.315 56.700 58.000 0.026 0.000 1.080 140 F CB 1.082 40.105 39.000 0.039 0.000 1.131 140 F HN 0.405 nan 8.300 nan 0.000 0.471 141 L N 3.229 124.575 121.223 0.205 0.000 2.397 141 L HA 0.302 4.642 4.340 0.000 0.000 0.271 141 L C 0.741 177.711 176.870 0.166 0.000 1.148 141 L CA -0.532 54.387 54.840 0.132 0.000 0.825 141 L CB 0.994 43.090 42.059 0.062 0.000 1.117 141 L HN 0.708 nan 8.230 nan 0.000 0.456 142 S N 1.818 117.604 115.700 0.143 0.000 2.624 142 S HA 0.108 4.578 4.470 0.000 0.000 0.263 142 S C 0.774 175.497 174.600 0.205 0.000 1.287 142 S CA -0.674 57.622 58.200 0.160 0.000 0.990 142 S CB 1.047 64.326 63.200 0.132 0.000 0.950 142 S HN 0.543 nan 8.310 nan 0.000 0.561 143 L N 0.376 121.744 121.223 0.243 0.000 2.191 143 L HA 0.097 4.437 4.340 0.000 0.000 0.212 143 L C 2.588 179.655 176.870 0.329 0.000 1.103 143 L CA 1.651 56.693 54.840 0.337 0.000 0.769 143 L CB -0.937 41.291 42.059 0.282 0.000 0.908 143 L HN 0.866 nan 8.230 nan 0.000 0.438 144 R N -0.208 120.430 120.500 0.229 0.000 2.073 144 R HA -0.099 4.241 4.340 0.000 0.000 0.229 144 R C 1.870 178.265 176.300 0.158 0.000 1.120 144 R CA 1.553 57.764 56.100 0.185 0.000 0.967 144 R CB -0.645 29.742 30.300 0.146 0.000 0.862 144 R HN 0.352 nan 8.270 nan 0.000 0.436 145 D N -0.387 120.091 120.400 0.131 0.000 2.123 145 D HA -0.141 4.500 4.640 0.000 0.000 0.196 145 D C 1.786 178.126 176.300 0.066 0.000 0.992 145 D CA 1.597 55.648 54.000 0.084 0.000 0.833 145 D CB -0.013 40.828 40.800 0.068 0.000 0.954 145 D HN 0.135 nan 8.370 nan 0.000 0.455 146 V N -0.010 119.954 119.914 0.084 0.000 2.346 146 V HA -0.145 3.975 4.120 0.000 0.000 0.244 146 V C 2.004 178.103 176.094 0.008 0.000 1.037 146 V CA 1.208 63.499 62.300 -0.015 0.000 1.029 146 V CB -0.395 31.382 31.823 -0.077 0.000 0.663 146 V HN 0.045 nan 8.190 nan 0.000 0.454 147 F N 0.121 120.199 119.950 0.212 0.000 2.619 147 F HA 0.415 4.943 4.527 0.000 0.000 0.293 147 F C 1.935 177.817 175.800 0.136 0.000 1.119 147 F CA 0.685 58.802 58.000 0.195 0.000 1.445 147 F CB -0.696 38.310 39.000 0.010 0.000 1.119 147 F HN 0.275 nan 8.300 nan 0.000 0.573 148 G N 1.091 110.037 108.800 0.244 0.000 2.660 148 G HA2 -0.437 3.523 3.960 0.000 0.000 0.321 148 G HA3 -0.437 3.523 3.960 0.000 0.000 0.321 148 G C 1.334 176.309 174.900 0.125 0.000 1.246 148 G CA 0.809 45.998 45.100 0.147 0.000 1.000 148 G HN 0.309 nan 8.290 nan 0.000 0.550 149 K N 0.917 121.378 120.400 0.102 0.000 2.360 149 K HA -0.019 4.301 4.320 0.000 0.000 0.201 149 K C 1.682 178.324 176.600 0.071 0.000 1.046 149 K CA 1.112 57.441 56.287 0.070 0.000 0.945 149 K CB -0.104 32.431 32.500 0.057 0.000 0.750 149 K HN 0.413 nan 8.250 nan 0.000 0.464 150 D N 0.727 121.208 120.400 0.135 0.000 2.348 150 D HA -0.048 4.592 4.640 0.000 0.000 0.216 150 D C 0.176 176.452 176.300 -0.040 0.000 0.970 150 D CA 0.508 54.573 54.000 0.107 0.000 0.889 150 D CB 0.102 41.064 40.800 0.270 0.000 0.912 150 D HN 0.049 nan 8.370 nan 0.000 0.524 151 L N 1.146 122.333 121.223 -0.060 0.000 2.329 151 L HA 0.447 4.787 4.340 0.000 0.000 0.279 151 L C -0.573 176.151 176.870 -0.243 0.000 1.014 151 L CA -0.765 53.931 54.840 -0.240 0.000 0.814 151 L CB 1.374 43.276 42.059 -0.262 0.000 1.257 151 L HN -0.069 nan 8.230 nan 0.000 0.424 152 I N 0.652 121.025 120.570 -0.328 0.000 3.074 152 I HA 0.573 4.744 4.170 0.000 0.000 0.310 152 I C -1.780 174.126 176.117 -0.352 0.000 1.153 152 I CA -0.827 60.328 61.300 -0.242 0.000 0.993 152 I CB 2.369 40.322 38.000 -0.077 0.000 1.237 152 I HN 0.528 nan 8.210 nan 0.000 0.443 153 Y N 1.130 121.462 120.300 0.053 0.000 2.409 153 Y HA 0.649 5.199 4.550 0.000 0.000 0.343 153 Y C 0.227 176.405 175.900 0.462 0.000 0.973 153 Y CA -0.614 57.599 58.100 0.188 0.000 1.064 153 Y CB 2.373 40.910 38.460 0.127 0.000 1.207 153 Y HN 0.698 nan 8.280 nan 0.000 0.452 154 T N 1.242 116.125 114.554 0.549 0.000 2.856 154 T HA 0.666 5.016 4.350 0.000 0.000 0.283 154 T C -1.339 173.436 174.700 0.125 0.000 1.008 154 T CA -0.793 61.523 62.100 0.358 0.000 0.997 154 T CB 1.545 70.535 68.868 0.204 0.000 0.992 154 T HN 0.426 nan 8.240 nan 0.000 0.454 155 L N 2.996 124.047 121.223 -0.288 0.000 2.317 155 L HA 0.630 4.970 4.340 0.000 0.000 0.281 155 L C -1.488 175.442 176.870 0.101 0.000 1.024 155 L CA -1.151 53.458 54.840 -0.386 0.000 0.810 155 L CB 1.351 42.726 42.059 -1.139 0.000 1.240 155 L HN 0.841 nan 8.230 nan 0.000 0.427 156 Y N 6.397 126.742 120.300 0.075 0.000 2.575 156 Y HA 0.513 5.064 4.550 0.000 0.000 0.326 156 Y C -1.341 174.670 175.900 0.184 0.000 0.979 156 Y CA -0.754 57.435 58.100 0.150 0.000 1.286 156 Y CB 0.276 38.828 38.460 0.152 0.000 1.093 156 Y HN 0.614 nan 8.280 nan 0.000 0.501 157 Y N 3.202 123.387 120.300 -0.191 0.000 2.621 157 Y HA 0.909 5.459 4.550 0.000 0.000 0.334 157 Y C -1.425 174.339 175.900 -0.227 0.000 1.074 157 Y CA -2.306 55.589 58.100 -0.342 0.000 1.149 157 Y CB 0.909 39.313 38.460 -0.094 0.000 1.302 157 Y HN 0.447 nan 8.280 nan 0.000 0.501 158 W N -0.935 120.219 121.300 -0.243 0.000 3.057 158 W HA 0.621 5.281 4.660 0.000 0.000 0.328 158 W C -2.301 173.962 176.519 -0.427 0.000 1.232 158 W CA -1.864 55.275 57.345 -0.343 0.000 1.187 158 W CB 1.039 30.282 29.460 -0.362 0.000 1.417 158 W HN 0.526 nan 8.180 nan 0.000 0.569 159 K N 2.456 122.704 120.400 -0.253 0.000 2.316 159 K HA 0.380 4.700 4.320 0.000 0.000 0.289 159 K C 0.431 176.984 176.600 -0.079 0.000 1.070 159 K CA -0.311 55.625 56.287 -0.585 0.000 0.928 159 K CB 1.598 33.733 32.500 -0.608 0.000 1.039 159 K HN 0.493 nan 8.250 nan 0.000 0.480 165 K N 0.664 120.954 120.400 -0.182 0.000 2.316 165 K HA 0.691 5.011 4.320 0.000 0.000 0.251 165 K C -0.656 175.753 176.600 -0.317 0.000 0.934 165 K CA -0.868 55.255 56.287 -0.274 0.000 0.802 165 K CB 2.909 35.288 32.500 -0.201 0.000 1.171 165 K HN 0.396 nan 8.250 nan 0.000 0.426 166 K N 0.851 120.942 120.400 -0.514 0.000 2.482 166 K HA 0.487 4.807 4.320 0.000 0.000 0.257 166 K C -1.071 175.231 176.600 -0.495 0.000 0.969 166 K CA -0.869 55.042 56.287 -0.627 0.000 0.842 166 K CB 2.428 34.184 32.500 -1.240 0.000 1.359 166 K HN 0.832 nan 8.250 nan 0.000 0.441 167 T N -1.984 112.467 114.554 -0.172 0.000 2.894 167 T HA 0.822 5.172 4.350 0.000 0.000 0.309 167 T C -1.242 173.591 174.700 0.222 0.000 1.208 167 T CA -0.909 61.252 62.100 0.101 0.000 1.016 167 T CB 1.949 70.883 68.868 0.111 0.000 1.192 167 T HN 0.661 nan 8.240 nan 0.000 0.491 168 A N 1.723 124.642 122.820 0.165 0.000 2.556 168 A HA 0.915 5.235 4.320 0.000 0.000 0.294 168 A C -1.231 176.473 177.584 0.199 0.000 1.091 168 A CA -1.089 51.032 52.037 0.140 0.000 0.704 168 A CB 1.687 20.709 19.000 0.037 0.000 1.300 168 A HN 0.884 nan 8.150 nan 0.000 0.406 169 K N 0.076 120.694 120.400 0.364 0.000 2.464 169 K HA 0.707 5.027 4.320 0.000 0.000 0.253 169 K C -1.319 175.506 176.600 0.375 0.000 0.933 169 K CA -0.519 56.037 56.287 0.447 0.000 0.801 169 K CB 2.452 35.088 32.500 0.227 0.000 1.271 169 K HN 0.688 nan 8.250 nan 0.000 0.430 170 T N 0.217 114.912 114.554 0.235 0.000 2.909 170 T HA 0.206 4.556 4.350 0.000 0.000 0.299 170 T C -0.002 174.675 174.700 -0.038 0.000 1.073 170 T CA -0.778 61.295 62.100 -0.045 0.000 0.999 170 T CB 0.768 69.357 68.868 -0.464 0.000 1.098 170 T HN 0.730 nan 8.240 nan 0.000 0.477 171 N N 2.143 120.823 118.700 -0.034 0.000 2.336 171 N HA 0.064 4.805 4.740 0.000 0.000 0.189 171 N C 0.783 176.279 175.510 -0.025 0.000 1.113 171 N CA 0.051 53.087 53.050 -0.024 0.000 0.858 171 N CB 0.077 38.560 38.487 -0.007 0.000 0.970 171 N HN 0.721 nan 8.380 nan 0.000 0.471 172 T N -1.727 112.797 114.554 -0.050 0.000 2.688 172 T HA 0.366 4.716 4.350 0.000 0.000 0.249 172 T C 0.039 174.737 174.700 -0.003 0.000 0.944 172 T CA -0.558 61.524 62.100 -0.030 0.000 1.058 172 T CB 0.402 69.232 68.868 -0.063 0.000 1.673 172 T HN -0.145 nan 8.240 nan 0.000 0.565 173 N N 0.695 119.363 118.700 -0.054 0.000 2.401 173 N HA 0.367 5.107 4.740 0.000 0.000 0.264 173 N C -1.078 174.263 175.510 -0.282 0.000 1.238 173 N CA -0.314 52.666 53.050 -0.117 0.000 0.889 173 N CB 0.434 38.886 38.487 -0.060 0.000 1.196 173 N HN 0.541 nan 8.380 nan 0.000 0.511 174 E N -0.313 119.655 120.200 -0.388 0.000 2.366 174 E HA 0.354 4.705 4.350 0.000 0.000 0.278 174 E C -1.293 174.993 176.600 -0.523 0.000 0.923 174 E CA -0.651 55.528 56.400 -0.368 0.000 0.761 174 E CB 1.806 31.399 29.700 -0.178 0.000 1.231 174 E HN -0.067 nan 8.360 nan 0.000 0.443 175 F N 1.780 121.667 119.950 -0.105 0.000 2.507 175 F HA 0.346 4.873 4.527 0.000 0.000 0.325 175 F C -0.433 175.267 175.800 -0.166 0.000 1.116 175 F CA -0.890 57.034 58.000 -0.127 0.000 0.930 175 F CB 1.380 40.272 39.000 -0.179 0.000 1.146 175 F HN 0.154 nan 8.300 nan 0.000 0.447 176 L N 6.858 128.110 121.223 0.048 0.000 2.324 176 L HA 0.577 4.917 4.340 0.000 0.000 0.274 176 L C -0.608 176.233 176.870 -0.048 0.000 1.012 176 L CA -0.310 54.511 54.840 -0.030 0.000 0.859 176 L CB 0.323 42.368 42.059 -0.023 0.000 1.224 176 L HN 0.718 nan 8.230 nan 0.000 0.429 177 I N 0.361 120.850 120.570 -0.136 0.000 3.133 177 I HA 0.611 4.781 4.170 0.000 0.000 0.311 177 I C -0.709 175.327 176.117 -0.135 0.000 1.072 177 I CA -0.924 60.284 61.300 -0.154 0.000 1.015 177 I CB 2.378 40.162 38.000 -0.359 0.000 1.233 177 I HN 0.279 nan 8.210 nan 0.000 0.473 178 D N 2.231 122.589 120.400 -0.070 0.000 2.175 178 D HA 0.584 5.224 4.640 0.000 0.000 0.248 178 D C -0.104 176.146 176.300 -0.084 0.000 1.047 178 D CA 0.014 53.986 54.000 -0.047 0.000 0.883 178 D CB 2.551 43.363 40.800 0.020 0.000 1.180 178 D HN 0.591 nan 8.370 nan 0.000 0.438 179 V N -1.209 118.630 119.914 -0.126 0.000 3.080 179 V HA 0.603 4.723 4.120 0.000 0.000 0.311 179 V C -1.491 174.621 176.094 0.030 0.000 1.389 179 V CA -0.960 61.209 62.300 -0.219 0.000 1.049 179 V CB 2.304 33.692 31.823 -0.726 0.000 1.078 179 V HN 0.210 nan 8.190 nan 0.000 0.468 180 D N 1.523 122.038 120.400 0.193 0.000 2.469 180 D HA 0.363 5.003 4.640 0.000 0.000 0.251 180 D C -0.486 175.914 176.300 0.167 0.000 1.173 180 D CA -0.324 53.787 54.000 0.184 0.000 0.882 180 D CB 1.663 42.589 40.800 0.210 0.000 1.129 180 D HN 0.694 nan 8.370 nan 0.000 0.549 181 K N 0.753 121.206 120.400 0.088 0.000 2.440 181 K HA 0.204 4.524 4.320 0.000 0.000 0.270 181 K C 1.160 177.808 176.600 0.079 0.000 0.980 181 K CA 1.136 57.468 56.287 0.073 0.000 0.953 181 K CB 0.595 33.122 32.500 0.044 0.000 0.925 181 K HN 0.631 nan 8.250 nan 0.000 0.497 182 G N 2.487 111.331 108.800 0.073 0.000 2.336 182 G HA2 -0.198 3.762 3.960 0.000 0.000 0.233 182 G HA3 -0.198 3.762 3.960 0.000 0.000 0.233 182 G C -0.117 174.822 174.900 0.065 0.000 1.053 182 G CA 0.124 45.259 45.100 0.058 0.000 0.625 182 G HN 0.606 nan 8.290 nan 0.000 0.511 183 E N 1.197 121.456 120.200 0.100 0.000 2.204 183 E HA 0.556 4.906 4.350 0.000 0.000 0.276 183 E C -0.447 176.248 176.600 0.157 0.000 0.974 183 E CA -0.572 55.880 56.400 0.086 0.000 0.815 183 E CB 1.187 30.929 29.700 0.070 0.000 1.119 183 E HN 0.400 nan 8.360 nan 0.000 0.393 184 N N 1.155 119.890 118.700 0.057 0.000 2.417 184 N HA 0.357 5.097 4.740 0.000 0.000 0.300 184 N C -1.195 174.299 175.510 -0.027 0.000 1.102 184 N CA -0.326 52.782 53.050 0.097 0.000 0.886 184 N CB 0.800 39.308 38.487 0.034 0.000 1.203 184 N HN 0.253 nan 8.380 nan 0.000 0.496 185 Y N -0.448 119.695 120.300 -0.262 0.000 2.524 185 Y HA 0.568 5.118 4.550 0.000 0.000 0.344 185 Y C -0.151 175.159 175.900 -0.983 0.000 1.012 185 Y CA -1.033 56.711 58.100 -0.595 0.000 1.068 185 Y CB 1.287 39.355 38.460 -0.654 0.000 1.249 185 Y HN 0.363 nan 8.280 nan 0.000 0.468 186 C N 2.358 120.910 119.300 -1.247 0.000 2.493 186 C HA 0.769 5.229 4.460 0.000 0.000 0.326 186 C C -0.850 173.123 174.990 -1.696 0.000 1.200 186 C CA -0.976 57.280 59.018 -1.271 0.000 1.739 186 C CB 0.029 27.123 27.740 -1.076 0.000 2.300 186 C HN 0.600 nan 8.230 nan 0.000 0.500 187 F N 0.861 120.477 119.950 -0.556 0.000 2.603 187 F HA 0.736 5.263 4.527 0.000 0.000 0.317 187 F C 0.274 175.960 175.800 -0.190 0.000 1.066 187 F CA -0.542 57.230 58.000 -0.379 0.000 0.941 187 F CB 1.691 40.499 39.000 -0.320 0.000 1.291 187 F HN 0.478 nan 8.300 nan 0.000 0.472 188 S N 0.999 116.785 115.700 0.143 0.000 2.543 188 S HA 0.750 5.220 4.470 0.000 0.000 0.273 188 S C -1.606 173.090 174.600 0.160 0.000 1.152 188 S CA -0.626 57.670 58.200 0.161 0.000 0.910 188 S CB 1.151 64.481 63.200 0.217 0.000 1.105 188 S HN 0.927 nan 8.310 nan 0.000 0.465 189 V N 2.054 122.051 119.914 0.139 0.000 3.074 189 V HA 0.823 4.943 4.120 0.000 0.000 0.314 189 V C -1.141 175.060 176.094 0.179 0.000 1.117 189 V CA -0.647 61.752 62.300 0.165 0.000 1.014 189 V CB 1.790 33.727 31.823 0.190 0.000 1.057 189 V HN 0.891 nan 8.190 nan 0.000 0.438 190 Q N 0.991 120.939 119.800 0.247 0.000 2.359 190 Q HA 0.764 5.104 4.340 0.000 0.000 0.274 190 Q C -0.737 175.451 176.000 0.313 0.000 1.074 190 Q CA -0.668 55.261 55.803 0.210 0.000 0.810 190 Q CB 2.536 31.343 28.738 0.114 0.000 1.342 190 Q HN 1.262 nan 8.270 nan 0.000 0.427 191 A N 1.626 124.577 122.820 0.218 0.000 2.354 191 A HA 0.696 5.016 4.320 0.000 0.000 0.269 191 A C -0.600 176.897 177.584 -0.144 0.000 1.109 191 A CA -0.242 51.789 52.037 -0.010 0.000 0.800 191 A CB 0.630 19.634 19.000 0.006 0.000 1.045 191 A HN 0.408 nan 8.150 nan 0.000 0.489 192 V N 3.211 122.954 119.914 -0.286 0.000 2.851 192 V HA 0.357 4.478 4.120 0.000 0.000 0.307 192 V C -0.980 174.936 176.094 -0.296 0.000 1.129 192 V CA -0.462 61.706 62.300 -0.220 0.000 0.932 192 V CB 1.986 33.745 31.823 -0.107 0.000 1.024 192 V HN 0.715 nan 8.190 nan 0.000 0.426 193 I N 5.180 125.579 120.570 -0.284 0.000 2.502 193 I HA 0.307 4.477 4.170 0.000 0.000 0.276 193 I C -1.766 174.251 176.117 -0.167 0.000 1.057 193 I CA -2.160 58.960 61.300 -0.300 0.000 1.163 193 I CB 1.261 38.991 38.000 -0.450 0.000 1.288 193 I HN 0.383 nan 8.210 nan 0.000 0.479 194 P HA -0.210 nan 4.420 nan 0.000 0.215 194 P C 1.814 179.088 177.300 -0.043 0.000 1.163 194 P CA 1.832 64.897 63.100 -0.059 0.000 0.894 194 P CB 0.238 31.916 31.700 -0.037 0.000 0.791 195 S N -1.201 114.480 115.700 -0.032 0.000 2.419 195 S HA -0.158 4.312 4.470 0.000 0.000 0.235 195 S C 1.188 175.778 174.600 -0.017 0.000 1.019 195 S CA 0.683 58.878 58.200 -0.008 0.000 0.982 195 S CB -0.970 62.245 63.200 0.025 0.000 0.789 195 S HN 0.059 nan 8.310 nan 0.000 0.490 196 R N 0.952 121.424 120.500 -0.047 0.000 2.861 196 R HA 0.176 4.516 4.340 0.000 0.000 0.268 196 R C 1.791 178.069 176.300 -0.037 0.000 1.027 196 R CA 0.937 57.006 56.100 -0.051 0.000 1.163 196 R CB 0.143 30.386 30.300 -0.095 0.000 1.060 196 R HN 0.616 nan 8.270 nan 0.000 0.483 197 T N -3.082 111.453 114.554 -0.031 0.000 3.056 197 T HA 0.129 4.479 4.350 0.000 0.000 0.243 197 T C 0.730 175.416 174.700 -0.023 0.000 0.995 197 T CA 0.103 62.190 62.100 -0.021 0.000 1.091 197 T CB 0.162 69.023 68.868 -0.012 0.000 0.990 197 T HN 0.388 nan 8.240 nan 0.000 0.464 198 V N -0.393 119.505 119.914 -0.028 0.000 2.864 198 V HA 0.642 4.762 4.120 0.000 0.000 0.314 198 V C -0.711 175.358 176.094 -0.041 0.000 1.073 198 V CA -1.185 61.101 62.300 -0.024 0.000 0.956 198 V CB 1.292 33.110 31.823 -0.009 0.000 1.023 198 V HN 0.404 nan 8.190 nan 0.000 0.435 199 N N 1.616 120.293 118.700 -0.038 0.000 2.727 199 N HA -0.209 4.532 4.740 0.000 0.000 0.249 199 N C 1.200 176.654 175.510 -0.093 0.000 1.048 199 N CA 1.328 54.345 53.050 -0.056 0.000 0.714 199 N CB -0.731 37.724 38.487 -0.053 0.000 0.959 199 N HN 1.050 nan 8.380 nan 0.000 0.544 200 R N -0.608 119.843 120.500 -0.082 0.000 2.161 200 R HA 0.069 4.409 4.340 0.000 0.000 0.213 200 R C 0.148 176.379 176.300 -0.116 0.000 1.055 200 R CA 0.746 56.783 56.100 -0.105 0.000 0.996 200 R CB 0.258 30.514 30.300 -0.073 0.000 0.901 200 R HN 0.141 nan 8.270 nan 0.000 0.456 201 K N 1.225 121.574 120.400 -0.085 0.000 2.385 201 K HA 0.271 4.591 4.320 0.000 0.000 0.248 201 K C -0.703 175.862 176.600 -0.059 0.000 0.955 201 K CA -0.662 55.583 56.287 -0.070 0.000 0.816 201 K CB 2.242 34.719 32.500 -0.039 0.000 1.250 201 K HN 0.136 nan 8.250 nan 0.000 0.434 202 S N -0.353 115.322 115.700 -0.041 0.000 2.694 202 S HA 0.316 4.787 4.470 0.000 0.000 0.278 202 S C 0.395 174.994 174.600 -0.001 0.000 1.152 202 S CA -0.638 57.549 58.200 -0.021 0.000 1.010 202 S CB 0.769 63.970 63.200 0.002 0.000 1.104 202 S HN 0.633 nan 8.310 nan 0.000 0.547 203 T N -0.710 113.848 114.554 0.006 0.000 2.828 203 T HA 0.296 4.646 4.350 0.000 0.000 0.290 203 T C -0.353 174.362 174.700 0.025 0.000 1.019 203 T CA -0.727 61.377 62.100 0.008 0.000 1.031 203 T CB -0.117 68.755 68.868 0.008 0.000 1.001 203 T HN 0.596 nan 8.240 nan 0.000 0.531 204 D N 1.852 122.263 120.400 0.018 0.000 2.414 204 D HA 0.178 4.818 4.640 0.000 0.000 0.242 204 D C 0.829 177.162 176.300 0.055 0.000 1.129 204 D CA 0.122 54.143 54.000 0.035 0.000 0.885 204 D CB 0.948 41.757 40.800 0.013 0.000 1.198 204 D HN 0.758 nan 8.370 nan 0.000 0.437 205 S N 1.843 117.589 115.700 0.076 0.000 2.624 205 S HA 0.366 4.836 4.470 0.000 0.000 0.263 205 S C -2.471 172.177 174.600 0.081 0.000 1.287 205 S CA -1.172 57.073 58.200 0.075 0.000 0.990 205 S CB 0.908 64.156 63.200 0.080 0.000 0.950 205 S HN 0.123 nan 8.310 nan 0.000 0.561 206 P HA 0.210 nan 4.420 nan 0.000 0.270 206 P C -0.874 176.488 177.300 0.103 0.000 1.223 206 P CA -0.489 62.660 63.100 0.081 0.000 0.785 206 P CB 0.319 32.060 31.700 0.068 0.000 0.923 207 V N 2.916 122.897 119.914 0.112 0.000 2.583 207 V HA 0.186 4.306 4.120 0.000 0.000 0.287 207 V C 0.447 176.605 176.094 0.105 0.000 1.051 207 V CA 0.297 62.663 62.300 0.110 0.000 1.010 207 V CB 0.518 32.431 31.823 0.150 0.000 0.988 207 V HN 0.472 nan 8.190 nan 0.000 0.478 208 E N 2.435 122.698 120.200 0.104 0.000 2.272 208 E HA 0.517 4.867 4.350 0.000 0.000 0.269 208 E C -1.315 175.330 176.600 0.075 0.000 0.877 208 E CA -0.337 56.176 56.400 0.188 0.000 0.755 208 E CB 2.046 31.982 29.700 0.395 0.000 1.192 208 E HN 0.708 nan 8.360 nan 0.000 0.422 209 C N 2.370 121.728 119.300 0.098 0.000 2.614 209 C HA 0.563 5.023 4.460 0.000 0.000 0.320 209 C C 0.967 176.010 174.990 0.088 0.000 1.200 209 C CA -0.860 58.135 59.018 -0.039 0.000 1.700 209 C CB 0.674 28.398 27.740 -0.026 0.000 2.275 209 C HN 0.727 nan 8.230 nan 0.000 0.492 210 M N 0.000 119.595 119.600 -0.008 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.379 55.300 0.132 0.000 0.988 210 M CB 0.000 32.653 32.600 0.088 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411