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 2p9l_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLS 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 0.000 176.943 177.300 -0.596 0.000 1.155 2 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 2 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 3 A N -0.641 121.475 122.820 -1.173 0.000 2.475 3 A HA 0.410 4.731 4.320 0.001 0.000 0.239 3 A C -0.844 176.211 177.584 -0.881 0.000 1.087 3 A CA 0.485 51.554 52.037 -1.614 0.000 0.779 3 A CB -0.449 17.761 19.000 -1.317 0.000 1.036 3 A HN 0.378 nan 8.150 nan 0.000 0.506 4 Y N 0.277 120.276 120.300 -0.502 0.000 2.326 4 Y HA 0.417 4.968 4.550 0.002 0.000 0.337 4 Y C 0.281 175.991 175.900 -0.316 0.000 1.023 4 Y CA 0.312 58.119 58.100 -0.488 0.000 1.143 4 Y CB 1.002 38.843 38.460 -1.031 0.000 1.183 4 Y HN 0.669 nan 8.280 nan 0.000 0.485 5 H N -0.126 118.848 119.070 -0.160 0.000 2.479 5 H HA 0.333 4.889 4.556 0.001 0.000 0.335 5 H C -0.133 175.274 175.328 0.133 0.000 1.142 5 H CA -0.877 55.196 56.048 0.041 0.000 1.234 5 H CB 1.569 31.316 29.762 -0.026 0.000 1.503 5 H HN 0.533 nan 8.280 nan 0.000 0.510 6 S N 0.410 116.279 115.700 0.282 0.000 2.576 6 S HA 0.168 4.638 4.470 0.001 0.000 0.276 6 S C 0.632 175.363 174.600 0.219 0.000 1.339 6 S CA -0.034 58.326 58.200 0.267 0.000 1.039 6 S CB 0.165 63.489 63.200 0.207 0.000 0.902 6 S HN 0.748 nan 8.310 nan 0.000 0.516 7 S N 3.818 119.635 115.700 0.196 0.000 2.749 7 S HA 0.277 4.748 4.470 0.001 0.000 0.246 7 S C 0.712 175.374 174.600 0.104 0.000 1.023 7 S CA -0.544 57.741 58.200 0.141 0.000 1.012 7 S CB -0.261 63.024 63.200 0.142 0.000 0.942 7 S HN 0.669 nan 8.310 nan 0.000 0.531 8 L N 0.499 121.784 121.223 0.103 0.000 2.611 8 L HA 0.423 4.764 4.340 0.001 0.000 0.229 8 L C 0.709 177.618 176.870 0.065 0.000 1.137 8 L CA -0.099 54.787 54.840 0.078 0.000 0.901 8 L CB -0.444 41.663 42.059 0.081 0.000 1.098 8 L HN 0.355 nan 8.230 nan 0.000 0.456 9 M N 1.166 120.807 119.600 0.068 0.000 2.217 9 M HA 0.150 4.630 4.480 0.001 0.000 0.352 9 M C -0.369 175.954 176.300 0.038 0.000 1.376 9 M CA 0.616 55.948 55.300 0.053 0.000 1.107 9 M CB 0.071 32.706 32.600 0.058 0.000 1.723 9 M HN -0.016 nan 8.290 nan 0.000 0.461 10 D N 6.075 126.491 120.400 0.027 0.000 2.299 10 D HA 0.380 5.021 4.640 0.001 0.000 0.243 10 D C -2.157 174.150 176.300 0.012 0.000 0.982 10 D CA -1.198 52.813 54.000 0.019 0.000 0.924 10 D CB 1.797 42.605 40.800 0.014 0.000 1.238 10 D HN 0.353 nan 8.370 nan 0.000 0.484 11 P HA 0.069 nan 4.420 nan 0.000 0.258 11 P C -0.570 176.730 177.300 0.001 0.000 1.319 11 P CA 0.559 63.663 63.100 0.006 0.000 0.785 11 P CB 0.109 31.813 31.700 0.006 0.000 1.252 12 D N -2.850 117.550 120.400 0.000 0.000 3.671 12 D HA 0.035 4.675 4.640 0.001 0.000 0.291 12 D C -0.939 175.356 176.300 -0.009 0.000 1.373 12 D CA -0.175 53.822 54.000 -0.005 0.000 0.753 12 D CB -0.548 40.250 40.800 -0.004 0.000 1.338 12 D HN -0.184 nan 8.370 nan 0.000 0.690 13 T N 1.130 115.678 114.554 -0.010 0.000 2.795 13 T HA 0.272 4.623 4.350 0.001 0.000 0.282 13 T C 0.319 174.998 174.700 -0.035 0.000 0.980 13 T CA -0.726 61.363 62.100 -0.018 0.000 1.012 13 T CB 2.020 70.884 68.868 -0.006 0.000 0.936 13 T HN -0.043 nan 8.240 nan 0.000 0.457 14 K N 3.263 123.629 120.400 -0.056 0.000 2.412 14 K HA 0.264 4.584 4.320 0.001 0.000 0.281 14 K C -0.340 176.201 176.600 -0.098 0.000 1.027 14 K CA -0.027 56.212 56.287 -0.080 0.000 0.989 14 K CB 0.479 32.915 32.500 -0.107 0.000 0.935 14 K HN 0.532 nan 8.250 nan 0.000 0.475 15 L N 3.798 124.971 121.223 -0.083 0.000 2.313 15 L HA 0.408 4.749 4.340 0.001 0.000 0.283 15 L C -0.149 176.669 176.870 -0.087 0.000 1.013 15 L CA -1.161 53.633 54.840 -0.077 0.000 0.816 15 L CB 1.339 43.370 42.059 -0.047 0.000 1.236 15 L HN 0.449 nan 8.230 nan 0.000 0.419 16 I N 3.529 124.043 120.570 -0.093 0.000 2.388 16 I HA 0.688 4.859 4.170 0.001 0.000 0.281 16 I C 0.535 176.634 176.117 -0.031 0.000 1.046 16 I CA 0.533 61.788 61.300 -0.074 0.000 1.187 16 I CB 0.267 38.206 38.000 -0.101 0.000 1.351 16 I HN 0.805 nan 8.210 nan 0.000 0.472 17 G N 6.457 115.238 108.800 -0.032 0.000 2.498 17 G HA2 -0.320 3.640 3.960 0.001 0.000 0.251 17 G HA3 -0.320 3.640 3.960 0.001 0.000 0.251 17 G C 0.328 175.211 174.900 -0.028 0.000 1.170 17 G CA 0.328 45.413 45.100 -0.024 0.000 0.944 17 G HN 1.062 nan 8.290 nan 0.000 0.567 18 N N 0.428 119.106 118.700 -0.036 0.000 2.203 18 N HA 0.240 4.981 4.740 0.001 0.000 0.207 18 N C 0.867 176.329 175.510 -0.079 0.000 1.130 18 N CA 0.180 53.198 53.050 -0.053 0.000 0.861 18 N CB 0.081 38.534 38.487 -0.058 0.000 1.005 18 N HN 0.678 nan 8.380 nan 0.000 0.507 19 M N 0.655 120.222 119.600 -0.056 0.000 2.283 19 M HA 0.471 4.952 4.480 0.001 0.000 0.314 19 M C 0.040 176.346 176.300 0.008 0.000 1.153 19 M CA -0.698 54.586 55.300 -0.026 0.000 1.084 19 M CB 1.347 33.976 32.600 0.049 0.000 1.468 19 M HN 0.086 nan 8.290 nan 0.000 0.474 20 A N 2.057 124.907 122.820 0.052 0.000 2.260 20 A HA 0.490 4.811 4.320 0.001 0.000 0.308 20 A C -0.778 176.823 177.584 0.029 0.000 1.254 20 A CA -0.593 51.464 52.037 0.034 0.000 0.874 20 A CB 0.226 19.258 19.000 0.054 0.000 1.153 20 A HN 0.710 nan 8.150 nan 0.000 0.527 21 L N 4.001 125.130 121.223 -0.156 0.000 2.404 21 L HA 0.324 4.664 4.340 0.001 0.000 0.277 21 L C -0.859 175.879 176.870 -0.220 0.000 1.184 21 L CA 0.028 54.570 54.840 -0.497 0.000 1.013 21 L CB -0.426 41.344 42.059 -0.483 0.000 1.318 21 L HN 0.571 nan 8.230 nan 0.000 0.435 22 L N 6.875 128.110 121.223 0.020 0.000 2.307 22 L HA 0.540 4.880 4.340 0.001 0.000 0.282 22 L C -1.985 174.967 176.870 0.138 0.000 1.051 22 L CA -2.006 52.895 54.840 0.102 0.000 0.804 22 L CB 0.987 43.138 42.059 0.153 0.000 1.197 22 L HN 0.363 nan 8.230 nan 0.000 0.431 23 P HA 0.105 nan 4.420 nan 0.000 0.261 23 P C -0.954 176.403 177.300 0.095 0.000 1.183 23 P CA 0.308 63.452 63.100 0.073 0.000 0.761 23 P CB 0.130 31.855 31.700 0.043 0.000 0.785 24 I N 0.088 120.721 120.570 0.106 0.000 2.517 24 I HA 0.420 4.590 4.170 0.001 0.000 0.280 24 I C -0.334 175.828 176.117 0.076 0.000 1.061 24 I CA -1.162 60.189 61.300 0.086 0.000 1.091 24 I CB 1.472 39.524 38.000 0.085 0.000 1.205 24 I HN 0.007 nan 8.210 nan 0.000 0.459 25 R N 4.133 124.669 120.500 0.059 0.000 2.638 25 R HA 0.327 4.668 4.340 0.001 0.000 0.351 25 R C 0.036 176.382 176.300 0.078 0.000 0.871 25 R CA 0.378 56.513 56.100 0.058 0.000 1.091 25 R CB -0.036 30.289 30.300 0.042 0.000 0.900 25 R HN 0.775 nan 8.270 nan 0.000 0.405 26 S N 1.245 117.007 115.700 0.102 0.000 2.588 26 S HA 0.163 4.633 4.470 0.001 0.000 0.269 26 S C -0.327 174.366 174.600 0.154 0.000 1.157 26 S CA -0.809 57.491 58.200 0.165 0.000 0.824 26 S CB 1.776 65.104 63.200 0.213 0.000 1.126 26 S HN 0.684 nan 8.310 nan 0.000 0.464 27 Q N 0.776 120.674 119.800 0.163 0.000 2.198 27 Q HA 0.285 4.626 4.340 0.001 0.000 0.209 27 Q C -0.930 175.051 176.000 -0.032 0.000 0.848 27 Q CA 0.051 55.867 55.803 0.021 0.000 0.974 27 Q CB 0.295 28.986 28.738 -0.078 0.000 1.115 27 Q HN 0.551 nan 8.270 nan 0.000 0.494 28 F N 1.428 121.385 119.950 0.013 0.000 2.370 28 F HA 0.237 4.765 4.527 0.002 0.000 0.324 28 F C 0.622 176.432 175.800 0.018 0.000 1.116 28 F CA -0.673 57.334 58.000 0.012 0.000 1.123 28 F CB 0.718 39.723 39.000 0.008 0.000 1.238 28 F HN -0.258 nan 8.300 nan 0.000 0.536 29 K N 1.168 121.694 120.400 0.211 0.000 2.218 29 K HA 0.696 5.017 4.320 0.001 0.000 0.276 29 K C -0.019 176.661 176.600 0.133 0.000 1.022 29 K CA -0.486 55.877 56.287 0.128 0.000 0.946 29 K CB 0.886 33.438 32.500 0.087 0.000 1.000 29 K HN 0.850 nan 8.250 nan 0.000 0.468 30 G N 1.760 110.624 108.800 0.107 0.000 2.358 30 G HA2 0.068 4.028 3.960 0.001 0.000 0.301 30 G HA3 0.068 4.028 3.960 0.001 0.000 0.301 30 G C -2.730 172.236 174.900 0.109 0.000 1.539 30 G CA -0.990 44.179 45.100 0.114 0.000 0.893 30 G HN 0.355 nan 8.290 nan 0.000 0.636 31 P HA 0.230 nan 4.420 nan 0.000 0.252 31 P C 0.882 178.192 177.300 0.017 0.000 1.265 31 P CA 0.806 63.928 63.100 0.036 0.000 0.775 31 P CB 0.031 31.724 31.700 -0.011 0.000 1.128 32 A N 1.784 124.688 122.820 0.139 0.000 2.522 32 A HA 0.313 4.634 4.320 0.001 0.000 0.256 32 A C -1.958 175.666 177.584 0.067 0.000 1.086 32 A CA -0.883 51.251 52.037 0.161 0.000 0.763 32 A CB -0.929 18.234 19.000 0.273 0.000 1.024 32 A HN 0.139 nan 8.150 nan 0.000 0.502 33 P HA 0.119 nan 4.420 nan 0.000 0.271 33 P C -0.048 177.275 177.300 0.037 0.000 1.238 33 P CA -0.010 63.096 63.100 0.009 0.000 0.794 33 P CB 0.445 32.138 31.700 -0.013 0.000 0.959 34 R N 0.864 121.380 120.500 0.028 0.000 2.457 34 R HA 0.414 4.755 4.340 0.001 0.000 0.284 34 R C 0.070 176.388 176.300 0.029 0.000 1.024 34 R CA -0.538 55.582 56.100 0.033 0.000 1.025 34 R CB 0.815 31.131 30.300 0.026 0.000 1.063 34 R HN 0.446 nan 8.270 nan 0.000 0.493 35 E N 0.232 120.451 120.200 0.032 0.000 2.207 35 E HA 0.161 4.512 4.350 0.001 0.000 0.270 35 E C 0.123 176.735 176.600 0.020 0.000 0.927 35 E CA -0.470 55.947 56.400 0.027 0.000 0.799 35 E CB 1.601 31.320 29.700 0.032 0.000 1.172 35 E HN 0.623 nan 8.360 nan 0.000 0.404 36 T N -0.048 114.515 114.554 0.016 0.000 3.018 36 T HA 0.263 4.613 4.350 0.001 0.000 0.246 36 T C 0.232 174.937 174.700 0.009 0.000 1.026 36 T CA -0.094 62.013 62.100 0.011 0.000 1.081 36 T CB -0.020 68.853 68.868 0.009 0.000 0.970 36 T HN 0.262 nan 8.240 nan 0.000 0.475 37 K N 2.929 123.335 120.400 0.009 0.000 2.350 37 K HA 0.134 4.454 4.320 0.001 0.000 0.279 37 K C 0.335 176.936 176.600 0.002 0.000 1.027 37 K CA 0.157 56.447 56.287 0.005 0.000 0.969 37 K CB 0.722 33.226 32.500 0.007 0.000 0.954 37 K HN 0.335 nan 8.250 nan 0.000 0.474 38 D N 0.247 120.645 120.400 -0.005 0.000 2.403 38 D HA -0.100 4.540 4.640 0.001 0.000 0.227 38 D C 0.199 176.490 176.300 -0.016 0.000 0.995 38 D CA 0.468 54.462 54.000 -0.009 0.000 0.928 38 D CB -0.268 40.524 40.800 -0.014 0.000 0.887 38 D HN 0.487 nan 8.370 nan 0.000 0.529 39 T N -1.548 112.996 114.554 -0.017 0.000 2.879 39 T HA 0.517 4.868 4.350 0.001 0.000 0.290 39 T C -1.006 173.690 174.700 -0.006 0.000 0.993 39 T CA -1.103 60.981 62.100 -0.027 0.000 0.975 39 T CB 2.213 71.047 68.868 -0.057 0.000 0.981 39 T HN 0.080 nan 8.240 nan 0.000 0.439 40 D N 1.835 122.236 120.400 0.002 0.000 2.414 40 D HA 0.417 5.058 4.640 0.001 0.000 0.241 40 D C 1.063 177.382 176.300 0.031 0.000 1.008 40 D CA -1.290 52.724 54.000 0.024 0.000 1.001 40 D CB 0.844 41.664 40.800 0.033 0.000 1.277 40 D HN 0.276 nan 8.370 nan 0.000 0.538 41 I N 0.760 121.363 120.570 0.056 0.000 2.597 41 I HA -0.211 3.959 4.170 0.001 0.000 0.262 41 I C 1.287 177.437 176.117 0.056 0.000 1.194 41 I CA 1.299 62.643 61.300 0.073 0.000 1.437 41 I CB 0.020 38.079 38.000 0.099 0.000 1.096 41 I HN 0.456 nan 8.210 nan 0.000 0.451 42 V N -0.250 119.683 119.914 0.031 0.000 2.878 42 V HA -0.103 4.018 4.120 0.001 0.000 0.250 42 V C 1.989 178.089 176.094 0.011 0.000 1.075 42 V CA 1.276 63.584 62.300 0.013 0.000 1.096 42 V CB -0.672 31.145 31.823 -0.009 0.000 0.724 42 V HN 0.348 nan 8.190 nan 0.000 0.467 43 D N 0.438 120.839 120.400 0.003 0.000 2.085 43 D HA -0.179 4.462 4.640 0.001 0.000 0.199 43 D C 2.051 178.341 176.300 -0.017 0.000 0.981 43 D CA 1.386 55.377 54.000 -0.014 0.000 0.834 43 D CB -0.114 40.657 40.800 -0.047 0.000 0.992 43 D HN 0.491 nan 8.370 nan 0.000 0.457 44 E N 0.706 120.885 120.200 -0.035 0.000 2.169 44 E HA -0.244 4.106 4.350 0.001 0.000 0.202 44 E C 1.882 178.503 176.600 0.036 0.000 1.016 44 E CA 1.321 57.683 56.400 -0.062 0.000 0.817 44 E CB 0.043 29.780 29.700 0.061 0.000 0.736 44 E HN 0.196 nan 8.360 nan 0.000 0.462 45 A N 0.520 123.393 122.820 0.089 0.000 1.897 45 A HA -0.078 4.242 4.320 0.001 0.000 0.215 45 A C 2.095 179.757 177.584 0.131 0.000 1.181 45 A CA 1.053 53.162 52.037 0.120 0.000 0.620 45 A CB -0.354 18.689 19.000 0.072 0.000 0.821 45 A HN 0.302 nan 8.150 nan 0.000 0.443 46 I N -1.755 118.875 120.570 0.099 0.000 2.676 46 I HA -0.163 4.007 4.170 0.001 0.000 0.259 46 I C 2.381 178.626 176.117 0.213 0.000 1.194 46 I CA 1.117 62.509 61.300 0.153 0.000 1.473 46 I CB -0.323 37.726 38.000 0.081 0.000 1.096 46 I HN 0.524 nan 8.210 nan 0.000 0.443 47 Y N 1.373 121.642 120.300 -0.052 0.000 2.184 47 Y HA -0.230 4.321 4.550 0.001 0.000 0.290 47 Y C 2.070 177.884 175.900 -0.142 0.000 1.129 47 Y CA 1.492 59.494 58.100 -0.164 0.000 1.144 47 Y CB -0.425 37.799 38.460 -0.393 0.000 0.995 47 Y HN 0.055 nan 8.280 nan 0.000 0.513 48 Y N -0.909 119.301 120.300 -0.150 0.000 2.546 48 Y HA -0.037 4.514 4.550 0.002 0.000 0.287 48 Y C 2.051 177.813 175.900 -0.230 0.000 1.158 48 Y CA -0.051 57.852 58.100 -0.329 0.000 1.307 48 Y CB -1.256 37.111 38.460 -0.156 0.000 1.036 48 Y HN 0.252 nan 8.280 nan 0.000 0.532 49 F N 1.710 121.595 119.950 -0.108 0.000 2.043 49 F HA -0.335 4.193 4.527 0.001 0.000 0.297 49 F C 2.046 177.642 175.800 -0.339 0.000 1.118 49 F CA 2.018 59.895 58.000 -0.205 0.000 1.202 49 F CB -0.311 38.610 39.000 -0.132 0.000 0.965 49 F HN -0.108 nan 8.300 nan 0.000 0.482 50 K N -0.158 119.895 120.400 -0.579 0.000 2.211 50 K HA -0.150 4.171 4.320 0.001 0.000 0.204 50 K C 2.133 178.578 176.600 -0.259 0.000 1.047 50 K CA 1.208 57.022 56.287 -0.789 0.000 0.935 50 K CB -0.445 31.687 32.500 -0.613 0.000 0.728 50 K HN 0.427 nan 8.250 nan 0.000 0.452 51 A N 1.032 123.779 122.820 -0.121 0.000 1.911 51 A HA -0.029 4.292 4.320 0.001 0.000 0.212 51 A C 1.792 179.598 177.584 0.369 0.000 1.189 51 A CA 0.767 52.926 52.037 0.205 0.000 0.639 51 A CB -0.180 18.935 19.000 0.191 0.000 0.839 51 A HN 0.133 nan 8.150 nan 0.000 0.449 52 N N 0.285 119.062 118.700 0.129 0.000 2.142 52 N HA -0.125 4.615 4.740 0.001 0.000 0.186 52 N C 1.746 177.378 175.510 0.203 0.000 1.023 52 N CA 1.418 54.563 53.050 0.159 0.000 0.852 52 N CB -0.535 37.809 38.487 -0.239 0.000 0.998 52 N HN 0.204 nan 8.380 nan 0.000 0.424 53 V N 0.654 120.376 119.914 -0.319 0.000 2.453 53 V HA -0.225 3.895 4.120 0.001 0.000 0.252 53 V C 1.545 177.617 176.094 -0.037 0.000 1.068 53 V CA 1.527 63.652 62.300 -0.292 0.000 1.070 53 V CB -0.590 30.662 31.823 -0.951 0.000 0.664 53 V HN 0.175 nan 8.190 nan 0.000 0.461 54 F N -1.192 118.854 119.950 0.160 0.000 2.407 54 F HA 0.111 4.638 4.527 0.001 0.000 0.299 54 F C 1.000 176.818 175.800 0.031 0.000 1.097 54 F CA 0.155 58.195 58.000 0.066 0.000 1.422 54 F CB -0.234 38.734 39.000 -0.053 0.000 1.067 54 F HN 0.089 nan 8.300 nan 0.000 0.539 55 F N 0.511 120.634 119.950 0.289 0.000 2.471 55 F HA 0.139 4.668 4.527 0.002 0.000 0.353 55 F C 1.286 177.112 175.800 0.043 0.000 1.113 55 F CA -0.060 58.053 58.000 0.188 0.000 1.262 55 F CB 0.667 39.818 39.000 0.252 0.000 1.146 55 F HN -0.332 nan 8.300 nan 0.000 0.578 56 K N 0.736 121.231 120.400 0.159 0.000 2.244 56 K HA 0.131 4.452 4.320 0.001 0.000 0.200 56 K C -0.140 176.457 176.600 -0.005 0.000 1.052 56 K CA 0.527 56.827 56.287 0.022 0.000 0.980 56 K CB 0.107 32.617 32.500 0.016 0.000 0.838 56 K HN 0.401 nan 8.250 nan 0.000 0.481 57 N N -0.043 118.714 118.700 0.096 0.000 2.405 57 N HA 0.177 4.918 4.740 0.001 0.000 0.299 57 N C -1.439 174.147 175.510 0.127 0.000 1.075 57 N CA -0.385 52.713 53.050 0.079 0.000 0.884 57 N CB 1.629 40.163 38.487 0.078 0.000 1.194 57 N HN -0.041 nan 8.380 nan 0.000 0.491 58 Y N 0.243 120.518 120.300 -0.042 0.000 2.301 58 Y HA 0.068 4.618 4.550 0.000 0.000 0.325 58 Y C -0.574 175.335 175.900 0.016 0.000 1.103 58 Y CA -0.681 57.400 58.100 -0.032 0.000 1.182 58 Y CB 1.142 39.565 38.460 -0.061 0.000 1.139 58 Y HN 0.498 nan 8.280 nan 0.000 0.443 59 E N 6.247 126.464 120.200 0.030 0.000 2.166 59 E HA 0.211 4.562 4.350 0.001 0.000 0.279 59 E C -0.855 175.892 176.600 0.247 0.000 1.095 59 E CA -0.548 55.927 56.400 0.125 0.000 0.888 59 E CB 0.513 30.244 29.700 0.053 0.000 1.041 59 E HN 0.583 nan 8.360 nan 0.000 0.414 60 I N 5.599 126.321 120.570 0.254 0.000 2.598 60 I HA -0.056 4.115 4.170 0.001 0.000 0.284 60 I C 1.116 177.341 176.117 0.179 0.000 1.140 60 I CA 0.743 62.189 61.300 0.242 0.000 1.420 60 I CB 0.908 38.992 38.000 0.141 0.000 1.387 60 I HN 0.610 nan 8.210 nan 0.000 0.553 61 K N 3.870 124.397 120.400 0.212 0.000 2.436 61 K HA 0.287 4.607 4.320 0.001 0.000 0.198 61 K C -0.028 176.633 176.600 0.100 0.000 1.174 61 K CA 0.059 56.430 56.287 0.140 0.000 0.951 61 K CB 0.462 33.052 32.500 0.150 0.000 1.040 61 K HN 0.574 nan 8.250 nan 0.000 0.536 62 N N 0.354 119.121 118.700 0.112 0.000 2.697 62 N HA 0.070 4.811 4.740 0.001 0.000 0.272 62 N C 0.030 175.567 175.510 0.044 0.000 1.381 62 N CA -0.351 52.741 53.050 0.071 0.000 0.797 62 N CB 1.341 39.878 38.487 0.084 0.000 1.523 62 N HN -0.090 nan 8.380 nan 0.000 0.518 63 E N 0.007 120.220 120.200 0.021 0.000 2.358 63 E HA -0.002 4.349 4.350 0.001 0.000 0.195 63 E C 1.281 177.893 176.600 0.020 0.000 1.010 63 E CA 0.402 56.796 56.400 -0.009 0.000 0.856 63 E CB -0.209 29.484 29.700 -0.013 0.000 0.795 63 E HN 0.605 nan 8.360 nan 0.000 0.504 64 A N 2.192 125.045 122.820 0.055 0.000 1.898 64 A HA -0.178 4.143 4.320 0.001 0.000 0.216 64 A C 1.813 179.457 177.584 0.099 0.000 1.181 64 A CA 1.521 53.609 52.037 0.086 0.000 0.620 64 A CB -0.274 18.785 19.000 0.098 0.000 0.819 64 A HN 0.021 nan 8.150 nan 0.000 0.442 65 D N -0.187 120.276 120.400 0.105 0.000 2.104 65 D HA -0.147 4.493 4.640 0.001 0.000 0.194 65 D C 2.167 178.492 176.300 0.040 0.000 0.994 65 D CA 1.171 55.238 54.000 0.111 0.000 0.830 65 D CB -0.381 40.538 40.800 0.197 0.000 0.959 65 D HN 0.418 nan 8.370 nan 0.000 0.452 66 R N 0.068 120.562 120.500 -0.011 0.000 2.117 66 R HA -0.108 4.233 4.340 0.001 0.000 0.243 66 R C 2.243 178.629 176.300 0.143 0.000 1.143 66 R CA 1.523 57.568 56.100 -0.092 0.000 0.968 66 R CB -0.605 29.437 30.300 -0.431 0.000 0.863 66 R HN 0.216 nan 8.270 nan 0.000 0.444 67 T N 1.577 116.210 114.554 0.131 0.000 2.812 67 T HA -0.090 4.260 4.350 0.001 0.000 0.264 67 T C 1.747 176.563 174.700 0.192 0.000 1.042 67 T CA 0.759 62.978 62.100 0.199 0.000 1.140 67 T CB -0.190 68.781 68.868 0.172 0.000 0.870 67 T HN 0.070 nan 8.240 nan 0.000 0.445 68 L N 1.325 122.623 121.223 0.125 0.000 2.017 68 L HA 0.054 4.395 4.340 0.001 0.000 0.208 68 L C 2.147 179.028 176.870 0.020 0.000 1.073 68 L CA 1.517 56.404 54.840 0.078 0.000 0.745 68 L CB -0.759 41.344 42.059 0.075 0.000 0.894 68 L HN 0.251 nan 8.230 nan 0.000 0.432 69 I N -1.726 118.852 120.570 0.014 0.000 2.286 69 I HA -0.337 3.834 4.170 0.001 0.000 0.248 69 I C 2.327 178.530 176.117 0.143 0.000 1.115 69 I CA 1.472 62.799 61.300 0.044 0.000 1.392 69 I CB -0.371 37.697 38.000 0.112 0.000 1.065 69 I HN 0.366 nan 8.210 nan 0.000 0.418 70 Y N 1.606 122.002 120.300 0.161 0.000 2.133 70 Y HA -0.192 4.358 4.550 0.001 0.000 0.287 70 Y C 2.360 178.289 175.900 0.049 0.000 1.134 70 Y CA 1.602 59.777 58.100 0.126 0.000 1.133 70 Y CB -0.215 38.354 38.460 0.182 0.000 0.987 70 Y HN -0.007 nan 8.280 nan 0.000 0.502 71 I N -0.678 119.907 120.570 0.025 0.000 2.264 71 I HA -0.340 3.831 4.170 0.001 0.000 0.248 71 I C 2.128 178.201 176.117 -0.073 0.000 1.111 71 I CA 1.690 62.967 61.300 -0.038 0.000 1.382 71 I CB -0.763 37.258 38.000 0.035 0.000 1.060 71 I HN 0.260 nan 8.210 nan 0.000 0.418 72 T N 1.499 116.011 114.554 -0.069 0.000 2.639 72 T HA -0.122 4.229 4.350 0.001 0.000 0.261 72 T C 2.004 176.684 174.700 -0.034 0.000 1.053 72 T CA 1.234 63.307 62.100 -0.045 0.000 1.158 72 T CB -0.468 68.246 68.868 -0.256 0.000 0.863 72 T HN 0.218 nan 8.240 nan 0.000 0.413 73 L N -0.103 121.084 121.223 -0.061 0.000 2.051 73 L HA -0.213 4.128 4.340 0.001 0.000 0.214 73 L C 2.420 179.176 176.870 -0.191 0.000 1.076 73 L CA 1.770 56.570 54.840 -0.067 0.000 0.758 73 L CB -0.619 41.361 42.059 -0.131 0.000 0.890 73 L HN 0.306 nan 8.230 nan 0.000 0.433 74 Y N 0.623 120.649 120.300 -0.456 0.000 2.145 74 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 74 Y C 2.416 178.099 175.900 -0.362 0.000 1.145 74 Y CA 1.370 59.161 58.100 -0.515 0.000 1.148 74 Y CB -0.289 37.800 38.460 -0.619 0.000 0.981 74 Y HN 0.019 nan 8.280 nan 0.000 0.507 75 I N -0.541 119.767 120.570 -0.436 0.000 2.185 75 I HA -0.441 3.730 4.170 0.001 0.000 0.246 75 I C 2.347 178.107 176.117 -0.596 0.000 1.088 75 I CA 1.865 62.804 61.300 -0.602 0.000 1.347 75 I CB -0.667 36.908 38.000 -0.707 0.000 1.041 75 I HN 0.184 nan 8.210 nan 0.000 0.415 76 S N 0.139 115.630 115.700 -0.348 0.000 2.399 76 S HA -0.160 4.311 4.470 0.001 0.000 0.231 76 S C 1.838 176.313 174.600 -0.209 0.000 1.022 76 S CA 1.071 59.186 58.200 -0.142 0.000 0.983 76 S CB -0.221 63.014 63.200 0.059 0.000 0.803 76 S HN 0.433 nan 8.310 nan 0.000 0.480 77 E N 0.831 120.825 120.200 -0.344 0.000 2.072 77 E HA -0.079 4.272 4.350 0.001 0.000 0.191 77 E C 2.346 178.742 176.600 -0.341 0.000 0.985 77 E CA 0.774 56.983 56.400 -0.318 0.000 0.801 77 E CB -0.604 28.838 29.700 -0.429 0.000 0.750 77 E HN 0.523 nan 8.360 nan 0.000 0.452 78 C N 0.855 119.826 119.300 -0.548 0.000 2.432 78 C HA -0.070 4.391 4.460 0.001 0.000 0.277 78 C C 2.859 177.688 174.990 -0.269 0.000 1.249 78 C CA 0.344 59.109 59.018 -0.422 0.000 1.725 78 C CB -1.237 26.189 27.740 -0.522 0.000 2.028 78 C HN 0.362 nan 8.230 nan 0.000 0.477 79 L N 0.674 121.735 121.223 -0.269 0.000 2.127 79 L HA -0.198 4.143 4.340 0.001 0.000 0.211 79 L C 2.593 179.418 176.870 -0.075 0.000 1.089 79 L CA 1.532 56.283 54.840 -0.149 0.000 0.757 79 L CB -0.690 41.332 42.059 -0.062 0.000 0.899 79 L HN 0.428 nan 8.230 nan 0.000 0.434 80 K N -0.083 120.272 120.400 -0.074 0.000 2.103 80 K HA -0.215 4.106 4.320 0.001 0.000 0.207 80 K C 2.146 178.731 176.600 -0.025 0.000 1.048 80 K CA 1.336 57.606 56.287 -0.029 0.000 0.930 80 K CB 0.015 32.501 32.500 -0.023 0.000 0.716 80 K HN 0.037 nan 8.250 nan 0.000 0.444 81 K N 0.417 120.788 120.400 -0.048 0.000 2.020 81 K HA 0.019 4.340 4.320 0.001 0.000 0.206 81 K C 1.691 178.280 176.600 -0.019 0.000 1.038 81 K CA 0.620 56.892 56.287 -0.024 0.000 0.947 81 K CB -0.287 32.198 32.500 -0.025 0.000 0.744 81 K HN -0.107 nan 8.250 nan 0.000 0.442 82 L N 2.005 123.193 121.223 -0.058 0.000 2.270 82 L HA -0.214 4.126 4.340 0.001 0.000 0.217 82 L C 2.266 179.114 176.870 -0.037 0.000 1.107 82 L CA 1.596 56.400 54.840 -0.061 0.000 0.772 82 L CB -1.200 40.728 42.059 -0.219 0.000 0.902 82 L HN 0.430 nan 8.230 nan 0.000 0.439 83 Q N -0.086 119.697 119.800 -0.029 0.000 2.197 83 Q HA -0.176 4.165 4.340 0.001 0.000 0.207 83 Q C 0.017 176.030 176.000 0.022 0.000 0.984 83 Q CA 1.334 57.136 55.803 -0.002 0.000 0.869 83 Q CB 0.297 29.041 28.738 0.009 0.000 0.906 83 Q HN 0.207 nan 8.270 nan 0.000 0.426 84 K N 0.841 121.259 120.400 0.030 0.000 2.425 84 K HA 0.375 4.696 4.320 0.001 0.000 0.259 84 K C -0.707 175.933 176.600 0.066 0.000 0.978 84 K CA -0.044 56.268 56.287 0.043 0.000 0.883 84 K CB 1.043 33.560 32.500 0.029 0.000 1.110 84 K HN 0.451 nan 8.250 nan 0.000 0.436 85 C N -0.057 119.292 119.300 0.083 0.000 2.542 85 C HA 0.220 4.681 4.460 0.001 0.000 0.274 85 C C -1.305 173.750 174.990 0.107 0.000 1.201 85 C CA -1.135 57.938 59.018 0.091 0.000 1.207 85 C CB -0.154 27.663 27.740 0.129 0.000 1.214 85 C HN 0.819 nan 8.230 nan 0.000 0.500 86 N N 1.082 119.807 118.700 0.042 0.000 2.536 86 N HA 0.535 5.276 4.740 0.001 0.000 0.286 86 N C -0.761 174.675 175.510 -0.123 0.000 1.577 86 N CA 0.483 53.537 53.050 0.007 0.000 0.883 86 N CB 1.233 39.721 38.487 0.001 0.000 1.390 86 N HN 1.414 nan 8.380 nan 0.000 0.491 87 S N -1.953 113.563 115.700 -0.306 0.000 2.578 87 S HA 0.248 4.719 4.470 0.001 0.000 0.285 87 S C 0.183 174.244 174.600 -0.897 0.000 1.126 87 S CA -0.983 56.912 58.200 -0.509 0.000 0.878 87 S CB 1.881 64.930 63.200 -0.253 0.000 1.091 87 S HN 0.065 nan 8.310 nan 0.000 0.450 88 K N 1.554 121.362 120.400 -0.987 0.000 2.057 88 K HA -0.120 4.201 4.320 0.001 0.000 0.207 88 K C 2.139 178.561 176.600 -0.297 0.000 1.049 88 K CA 2.119 57.941 56.287 -0.775 0.000 0.931 88 K CB -0.521 31.756 32.500 -0.371 0.000 0.714 88 K HN 0.774 nan 8.250 nan 0.000 0.440 89 S N 0.756 116.321 115.700 -0.225 0.000 2.359 89 S HA -0.306 4.165 4.470 0.001 0.000 0.223 89 S C 2.160 176.708 174.600 -0.085 0.000 1.039 89 S CA 1.538 59.670 58.200 -0.114 0.000 1.042 89 S CB -0.718 62.425 63.200 -0.096 0.000 0.915 89 S HN 0.488 nan 8.310 nan 0.000 0.439 90 Q N 1.663 121.396 119.800 -0.111 0.000 2.014 90 Q HA -0.114 4.227 4.340 0.001 0.000 0.207 90 Q C 2.385 178.383 176.000 -0.004 0.000 0.993 90 Q CA 1.903 57.675 55.803 -0.053 0.000 0.850 90 Q CB -1.159 27.544 28.738 -0.058 0.000 0.916 90 Q HN 0.688 nan 8.270 nan 0.000 0.417 91 G N 0.669 109.476 108.800 0.011 0.000 2.513 91 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 91 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 91 G C 1.082 176.046 174.900 0.107 0.000 1.160 91 G CA 1.236 46.434 45.100 0.164 0.000 0.767 91 G HN 0.550 nan 8.290 nan 0.000 0.571 92 E N 0.105 120.347 120.200 0.069 0.000 2.204 92 E HA -0.105 4.246 4.350 0.001 0.000 0.195 92 E C 2.518 179.159 176.600 0.068 0.000 0.990 92 E CA 0.751 57.191 56.400 0.067 0.000 0.821 92 E CB 0.024 29.752 29.700 0.047 0.000 0.750 92 E HN 0.257 nan 8.360 nan 0.000 0.477 93 K N 0.808 121.237 120.400 0.048 0.000 2.044 93 K HA -0.048 4.273 4.320 0.001 0.000 0.204 93 K C 1.903 178.538 176.600 0.059 0.000 1.049 93 K CA 0.685 57.001 56.287 0.048 0.000 0.945 93 K CB -0.086 32.430 32.500 0.027 0.000 0.724 93 K HN 0.085 nan 8.250 nan 0.000 0.440 94 E N 0.331 120.565 120.200 0.056 0.000 2.265 94 E HA -0.123 4.228 4.350 0.001 0.000 0.196 94 E C 1.640 178.283 176.600 0.072 0.000 0.996 94 E CA 0.858 57.293 56.400 0.058 0.000 0.832 94 E CB 0.002 29.735 29.700 0.055 0.000 0.756 94 E HN 0.129 nan 8.360 nan 0.000 0.491 95 M N -1.544 118.102 119.600 0.077 0.000 2.510 95 M HA -0.013 4.468 4.480 0.001 0.000 0.256 95 M C 2.126 178.497 176.300 0.118 0.000 1.132 95 M CA 0.574 55.928 55.300 0.091 0.000 1.105 95 M CB -0.447 32.190 32.600 0.060 0.000 1.375 95 M HN 0.284 nan 8.290 nan 0.000 0.477 96 Y N -1.371 118.999 120.300 0.117 0.000 2.231 96 Y HA -0.075 4.476 4.550 0.001 0.000 0.294 96 Y C 2.500 178.470 175.900 0.116 0.000 1.120 96 Y CA 1.802 59.986 58.100 0.139 0.000 1.141 96 Y CB -1.425 37.121 38.460 0.145 0.000 1.022 96 Y HN 0.280 nan 8.280 nan 0.000 0.523 97 T N 0.884 115.495 114.554 0.094 0.000 2.595 97 T HA -0.193 4.157 4.350 0.001 0.000 0.264 97 T C 2.060 176.816 174.700 0.094 0.000 1.058 97 T CA 1.653 63.798 62.100 0.076 0.000 1.166 97 T CB -0.826 68.076 68.868 0.056 0.000 0.863 97 T HN 0.416 nan 8.240 nan 0.000 0.415 98 L N 1.546 122.846 121.223 0.127 0.000 2.012 98 L HA -0.059 4.282 4.340 0.001 0.000 0.210 98 L C 2.659 179.723 176.870 0.325 0.000 1.073 98 L CA 2.325 57.292 54.840 0.211 0.000 0.748 98 L CB -1.707 40.488 42.059 0.226 0.000 0.891 98 L HN 0.453 nan 8.230 nan 0.000 0.431 99 G N -0.312 108.650 108.800 0.270 0.000 2.564 99 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 99 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 99 G C 1.406 176.383 174.900 0.129 0.000 1.124 99 G CA 0.602 45.816 45.100 0.190 0.000 0.764 99 G HN 0.402 nan 8.290 nan 0.000 0.550 100 I N 1.097 121.743 120.570 0.127 0.000 3.339 100 I HA 0.050 4.221 4.170 0.001 0.000 0.285 100 I C 1.710 177.848 176.117 0.036 0.000 1.201 100 I CA 0.669 62.015 61.300 0.075 0.000 1.434 100 I CB -0.999 37.037 38.000 0.059 0.000 1.152 100 I HN 0.153 nan 8.210 nan 0.000 0.443 101 T N 1.292 115.837 114.554 -0.015 0.000 2.923 101 T HA -0.113 4.238 4.350 0.001 0.000 0.304 101 T C 0.503 175.058 174.700 -0.241 0.000 1.044 101 T CA -0.073 61.911 62.100 -0.194 0.000 1.141 101 T CB 0.291 68.924 68.868 -0.392 0.000 1.023 101 T HN 0.188 nan 8.240 nan 0.000 0.533 102 N N 3.128 121.714 118.700 -0.190 0.000 2.482 102 N HA 0.159 4.900 4.740 0.001 0.000 0.242 102 N C -0.916 174.540 175.510 -0.090 0.000 1.100 102 N CA -0.339 52.669 53.050 -0.070 0.000 0.946 102 N CB -0.172 38.300 38.487 -0.025 0.000 1.227 102 N HN 0.507 nan 8.380 nan 0.000 0.508 103 F N 3.768 123.767 119.950 0.083 0.000 2.410 103 F HA 0.331 4.859 4.527 0.002 0.000 0.334 103 F C -1.041 174.835 175.800 0.127 0.000 1.134 103 F CA -1.471 56.602 58.000 0.122 0.000 1.227 103 F CB -0.049 39.059 39.000 0.179 0.000 1.194 103 F HN 0.373 nan 8.300 nan 0.000 0.571 104 P HA 0.095 nan 4.420 nan 0.000 0.270 104 P C -0.651 176.782 177.300 0.222 0.000 1.221 104 P CA 0.129 63.375 63.100 0.243 0.000 0.788 104 P CB 0.820 32.689 31.700 0.282 0.000 0.904 105 I N -3.958 116.585 120.570 -0.045 0.000 3.108 105 I HA 0.578 4.749 4.170 0.001 0.000 0.312 105 I C -2.837 172.771 176.117 -0.849 0.000 1.095 105 I CA -3.742 57.317 61.300 -0.402 0.000 1.000 105 I CB 1.664 39.524 38.000 -0.233 0.000 1.229 105 I HN -0.038 nan 8.210 nan 0.000 0.454 106 P HA 0.092 nan 4.420 nan 0.000 0.253 106 P C 0.583 177.691 177.300 -0.320 0.000 1.170 106 P CA 1.420 63.988 63.100 -0.887 0.000 0.806 106 P CB 0.054 31.518 31.700 -0.393 0.000 0.775 107 G N 2.552 111.258 108.800 -0.158 0.000 2.380 107 G HA2 -0.144 3.816 3.960 0.001 0.000 0.197 107 G HA3 -0.144 3.816 3.960 0.001 0.000 0.197 107 G C -0.064 174.839 174.900 0.005 0.000 1.001 107 G CA -0.475 44.605 45.100 -0.034 0.000 0.668 107 G HN 0.498 nan 8.290 nan 0.000 0.483 108 E N 1.420 121.619 120.200 -0.002 0.000 2.283 108 E HA 0.481 4.832 4.350 0.001 0.000 0.271 108 E C -2.691 173.977 176.600 0.113 0.000 1.031 108 E CA -1.913 54.516 56.400 0.048 0.000 0.868 108 E CB 1.358 31.082 29.700 0.039 0.000 1.094 108 E HN 0.109 nan 8.360 nan 0.000 0.401 109 P HA 0.120 nan 4.420 nan 0.000 0.276 109 P C 0.379 177.746 177.300 0.111 0.000 1.230 109 P CA 0.374 63.529 63.100 0.092 0.000 0.776 109 P CB 0.830 32.566 31.700 0.061 0.000 0.888 110 G N 1.885 110.752 108.800 0.112 0.000 2.195 110 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 110 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 110 G C -0.251 174.741 174.900 0.152 0.000 0.990 110 G CA -0.542 44.624 45.100 0.110 0.000 0.639 110 G HN 0.512 nan 8.290 nan 0.000 0.514 111 F N 4.977 124.944 119.950 0.028 0.000 2.371 111 F HA 0.616 5.143 4.527 -0.000 0.000 0.363 111 F C -1.575 174.213 175.800 -0.019 0.000 1.122 111 F CA -2.726 55.280 58.000 0.010 0.000 1.129 111 F CB 1.373 40.373 39.000 -0.000 0.000 1.173 111 F HN -0.002 nan 8.300 nan 0.000 0.489 112 P HA 0.160 nan 4.420 nan 0.000 0.272 112 P C -0.381 176.526 177.300 -0.655 0.000 1.223 112 P CA -0.061 62.779 63.100 -0.434 0.000 0.784 112 P CB 1.315 32.795 31.700 -0.366 0.000 0.923 113 L N -0.413 120.653 121.223 -0.261 0.000 3.472 113 L HA -0.174 4.166 4.340 0.001 0.000 0.485 113 L C 0.784 177.766 176.870 0.186 0.000 1.312 113 L CA -0.071 54.711 54.840 -0.096 0.000 0.869 113 L CB -1.991 39.933 42.059 -0.225 0.000 1.687 113 L HN 0.475 nan 8.230 nan 0.000 0.853 114 N N 0.258 119.095 118.700 0.228 0.000 2.353 114 N HA 0.211 4.952 4.740 0.001 0.000 0.185 114 N C 1.549 177.195 175.510 0.228 0.000 1.098 114 N CA 0.980 54.218 53.050 0.313 0.000 0.872 114 N CB 0.493 39.123 38.487 0.237 0.000 0.970 114 N HN 0.643 nan 8.380 nan 0.000 0.467 115 A N -0.476 122.455 122.820 0.185 0.000 2.275 115 A HA 0.288 4.609 4.320 0.001 0.000 0.212 115 A C 1.720 179.401 177.584 0.162 0.000 1.201 115 A CA 0.117 52.239 52.037 0.142 0.000 0.843 115 A CB 0.114 19.173 19.000 0.098 0.000 0.873 115 A HN 0.161 nan 8.150 nan 0.000 0.492 116 I N -2.384 118.339 120.570 0.255 0.000 4.312 116 I HA 0.167 4.338 4.170 0.001 0.000 0.324 116 I C -0.503 175.761 176.117 0.245 0.000 1.298 116 I CA 0.103 61.549 61.300 0.244 0.000 1.231 116 I CB 0.514 38.686 38.000 0.287 0.000 1.152 116 I HN 0.164 nan 8.210 nan 0.000 0.421 117 Y N 1.814 122.213 120.300 0.166 0.000 2.328 117 Y HA 0.607 5.159 4.550 0.003 0.000 0.337 117 Y C 0.627 176.567 175.900 0.067 0.000 1.008 117 Y CA -1.367 56.820 58.100 0.145 0.000 1.129 117 Y CB 0.978 39.592 38.460 0.257 0.000 1.185 117 Y HN -0.057 nan 8.280 nan 0.000 0.476 118 A N 4.202 127.087 122.820 0.108 0.000 2.366 118 A HA 0.360 4.681 4.320 0.001 0.000 0.249 118 A C 0.018 177.623 177.584 0.035 0.000 1.084 118 A CA -0.637 51.435 52.037 0.058 0.000 0.794 118 A CB 0.319 19.330 19.000 0.017 0.000 1.034 118 A HN 0.747 nan 8.150 nan 0.000 0.491 119 K N 1.681 122.088 120.400 0.013 0.000 2.110 119 K HA 0.427 4.748 4.320 0.001 0.000 0.263 119 K C -2.439 174.148 176.600 -0.022 0.000 0.975 119 K CA -1.957 54.319 56.287 -0.019 0.000 0.895 119 K CB 0.801 33.295 32.500 -0.010 0.000 1.060 119 K HN 0.521 nan 8.250 nan 0.000 0.448 120 P HA -0.034 nan 4.420 nan 0.000 0.264 120 P C -0.342 176.947 177.300 -0.019 0.000 1.193 120 P CA 0.140 63.223 63.100 -0.029 0.000 0.763 120 P CB 1.102 32.780 31.700 -0.036 0.000 0.810 121 A N 3.475 126.285 122.820 -0.016 0.000 2.209 121 A HA -0.054 4.267 4.320 0.001 0.000 0.212 121 A C 0.780 178.358 177.584 -0.010 0.000 1.158 121 A CA 1.066 53.096 52.037 -0.011 0.000 0.742 121 A CB -0.927 18.067 19.000 -0.010 0.000 0.790 121 A HN 0.845 nan 8.150 nan 0.000 0.472 122 N N -3.995 114.698 118.700 -0.013 0.000 3.339 122 N HA 0.245 4.985 4.740 0.001 0.000 0.275 122 N C -0.218 175.285 175.510 -0.012 0.000 1.514 122 N CA -0.339 52.705 53.050 -0.011 0.000 0.879 122 N CB 0.336 38.818 38.487 -0.010 0.000 1.557 122 N HN -0.217 nan 8.380 nan 0.000 0.524 123 K N -0.358 120.036 120.400 -0.010 0.000 2.362 123 K HA 0.018 4.339 4.320 0.001 0.000 0.200 123 K C 1.517 178.111 176.600 -0.010 0.000 1.046 123 K CA 1.423 57.704 56.287 -0.009 0.000 0.952 123 K CB -0.076 32.420 32.500 -0.007 0.000 0.753 123 K HN 0.605 nan 8.250 nan 0.000 0.466 124 Q N 0.317 120.111 119.800 -0.011 0.000 2.008 124 Q HA -0.091 4.250 4.340 0.001 0.000 0.196 124 Q C 1.601 177.593 176.000 -0.013 0.000 0.973 124 Q CA 1.383 57.179 55.803 -0.011 0.000 0.826 124 Q CB -0.046 28.685 28.738 -0.012 0.000 0.894 124 Q HN 0.404 nan 8.270 nan 0.000 0.439 125 E N 0.549 120.739 120.200 -0.017 0.000 2.130 125 E HA -0.258 4.093 4.350 0.001 0.000 0.196 125 E C 1.608 178.196 176.600 -0.020 0.000 0.998 125 E CA 1.443 57.830 56.400 -0.021 0.000 0.806 125 E CB -0.101 29.584 29.700 -0.024 0.000 0.738 125 E HN 0.454 nan 8.360 nan 0.000 0.459 126 D N 0.420 120.807 120.400 -0.021 0.000 2.133 126 D HA -0.201 4.440 4.640 0.001 0.000 0.195 126 D C 1.693 177.982 176.300 -0.017 0.000 0.997 126 D CA 1.468 55.454 54.000 -0.024 0.000 0.840 126 D CB 0.163 40.951 40.800 -0.020 0.000 0.947 126 D HN 0.210 nan 8.370 nan 0.000 0.452 127 E N -0.586 119.608 120.200 -0.010 0.000 2.086 127 E HA -0.070 4.281 4.350 0.001 0.000 0.190 127 E C 2.420 179.024 176.600 0.006 0.000 0.975 127 E CA 0.528 56.927 56.400 -0.002 0.000 0.813 127 E CB 0.155 29.855 29.700 0.000 0.000 0.768 127 E HN 0.163 nan 8.360 nan 0.000 0.457 128 V N 1.994 121.910 119.914 0.003 0.000 2.255 128 V HA -0.328 3.793 4.120 0.001 0.000 0.247 128 V C 2.467 178.583 176.094 0.037 0.000 1.051 128 V CA 2.102 64.409 62.300 0.011 0.000 1.018 128 V CB -0.448 31.368 31.823 -0.011 0.000 0.641 128 V HN 0.331 nan 8.190 nan 0.000 0.445 129 M N -0.452 119.159 119.600 0.019 0.000 2.086 129 M HA -0.186 4.295 4.480 0.001 0.000 0.261 129 M C 2.466 178.767 176.300 0.002 0.000 1.067 129 M CA 1.827 57.145 55.300 0.030 0.000 1.116 129 M CB -0.257 32.331 32.600 -0.019 0.000 1.348 129 M HN 0.132 nan 8.290 nan 0.000 0.407 130 R N -0.151 120.340 120.500 -0.016 0.000 2.159 130 R HA -0.125 4.215 4.340 0.001 0.000 0.237 130 R C 1.922 178.218 176.300 -0.007 0.000 1.131 130 R CA 1.398 57.485 56.100 -0.022 0.000 0.982 130 R CB -0.330 29.964 30.300 -0.011 0.000 0.868 130 R HN 0.527 nan 8.270 nan 0.000 0.453 131 A N -0.801 122.033 122.820 0.023 0.000 2.147 131 A HA -0.073 4.247 4.320 0.001 0.000 0.211 131 A C 1.565 179.195 177.584 0.078 0.000 1.160 131 A CA 0.149 52.211 52.037 0.041 0.000 0.781 131 A CB -0.108 18.921 19.000 0.049 0.000 0.842 131 A HN 0.386 nan 8.150 nan 0.000 0.475 132 Y N -0.558 119.708 120.300 -0.056 0.000 2.448 132 Y HA 0.184 4.735 4.550 0.001 0.000 0.289 132 Y C 1.550 177.395 175.900 -0.091 0.000 1.114 132 Y CA 0.558 58.621 58.100 -0.061 0.000 1.235 132 Y CB -0.065 38.358 38.460 -0.063 0.000 1.045 132 Y HN 0.172 nan 8.280 nan 0.000 0.554 133 L N 0.441 121.517 121.223 -0.246 0.000 2.049 133 L HA -0.102 4.239 4.340 0.001 0.000 0.203 133 L C 2.645 179.364 176.870 -0.252 0.000 1.074 133 L CA 1.885 56.505 54.840 -0.367 0.000 0.749 133 L CB -1.050 40.793 42.059 -0.360 0.000 0.907 133 L HN 0.255 nan 8.230 nan 0.000 0.439 134 Q N -0.882 118.831 119.800 -0.145 0.000 2.170 134 Q HA -0.293 4.048 4.340 0.001 0.000 0.203 134 Q C 2.192 178.078 176.000 -0.188 0.000 0.976 134 Q CA 1.825 57.556 55.803 -0.119 0.000 0.858 134 Q CB -0.036 28.682 28.738 -0.033 0.000 0.907 134 Q HN 0.574 nan 8.270 nan 0.000 0.433 135 Q N 0.105 119.805 119.800 -0.167 0.000 2.061 135 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 135 Q C 2.103 177.911 176.000 -0.320 0.000 0.984 135 Q CA 1.650 57.344 55.803 -0.182 0.000 0.846 135 Q CB -0.123 28.581 28.738 -0.056 0.000 0.902 135 Q HN 0.479 nan 8.270 nan 0.000 0.421 136 L N -0.035 120.981 121.223 -0.346 0.000 2.046 136 L HA -0.161 4.179 4.340 0.001 0.000 0.208 136 L C 2.567 179.219 176.870 -0.365 0.000 1.077 136 L CA 1.182 55.824 54.840 -0.331 0.000 0.747 136 L CB -0.392 41.465 42.059 -0.337 0.000 0.896 136 L HN 0.190 nan 8.230 nan 0.000 0.432 137 R N -0.544 119.667 120.500 -0.482 0.000 2.293 137 R HA -0.123 4.218 4.340 0.001 0.000 0.219 137 R C 2.166 178.234 176.300 -0.388 0.000 1.091 137 R CA 0.616 56.223 56.100 -0.821 0.000 1.004 137 R CB -0.022 29.700 30.300 -0.963 0.000 0.865 137 R HN 0.474 nan 8.270 nan 0.000 0.469 138 Q N 0.280 119.812 119.800 -0.448 0.000 2.042 138 Q HA -0.097 4.244 4.340 0.001 0.000 0.194 138 Q C 1.878 177.475 176.000 -0.671 0.000 0.978 138 Q CA 0.982 56.378 55.803 -0.678 0.000 0.828 138 Q CB -0.310 27.640 28.738 -1.312 0.000 0.901 138 Q HN 0.108 nan 8.270 nan 0.000 0.461 139 E N 0.692 120.482 120.200 -0.682 0.000 2.048 139 E HA -0.170 4.180 4.350 0.001 0.000 0.202 139 E C 1.988 178.495 176.600 -0.154 0.000 1.021 139 E CA 2.326 58.540 56.400 -0.309 0.000 0.825 139 E CB -0.409 29.190 29.700 -0.167 0.000 0.756 139 E HN 0.272 nan 8.360 nan 0.000 0.454 140 T N -0.412 114.061 114.554 -0.135 0.000 2.665 140 T HA -0.198 4.153 4.350 0.001 0.000 0.268 140 T C 1.730 176.411 174.700 -0.032 0.000 1.035 140 T CA 1.637 63.703 62.100 -0.056 0.000 1.151 140 T CB -0.999 67.872 68.868 0.005 0.000 0.862 140 T HN 0.471 nan 8.240 nan 0.000 0.438 141 G N 1.700 110.515 108.800 0.025 0.000 2.469 141 G HA2 -0.182 3.779 3.960 0.001 0.000 0.220 141 G HA3 -0.182 3.779 3.960 0.001 0.000 0.220 141 G C 1.544 176.432 174.900 -0.020 0.000 1.136 141 G CA 1.280 46.407 45.100 0.044 0.000 0.759 141 G HN 0.625 nan 8.290 nan 0.000 0.562 142 L N -2.087 119.130 121.223 -0.010 0.000 2.168 142 L HA 0.346 4.687 4.340 0.001 0.000 0.203 142 L C 2.729 179.594 176.870 -0.009 0.000 1.078 142 L CA 0.499 55.356 54.840 0.028 0.000 0.780 142 L CB -0.464 41.663 42.059 0.113 0.000 0.939 142 L HN -0.038 nan 8.230 nan 0.000 0.451 143 R N 0.645 121.131 120.500 -0.022 0.000 2.170 143 R HA -0.085 4.256 4.340 0.001 0.000 0.242 143 R C 2.218 178.452 176.300 -0.111 0.000 1.145 143 R CA 1.562 57.638 56.100 -0.040 0.000 0.984 143 R CB -0.581 29.698 30.300 -0.035 0.000 0.869 143 R HN 0.431 nan 8.270 nan 0.000 0.455 144 L N 0.184 121.301 121.223 -0.176 0.000 2.622 144 L HA -0.102 4.239 4.340 0.001 0.000 0.233 144 L C 1.339 177.996 176.870 -0.356 0.000 1.156 144 L CA 0.357 54.985 54.840 -0.354 0.000 0.866 144 L CB 0.014 41.832 42.059 -0.402 0.000 0.980 144 L HN 0.373 nan 8.230 nan 0.000 0.448 145 C N -0.504 118.702 119.300 -0.157 0.000 2.558 145 C HA 0.021 4.481 4.460 0.001 0.000 0.288 145 C C 2.070 177.090 174.990 0.051 0.000 1.338 145 C CA -0.168 58.838 59.018 -0.020 0.000 1.760 145 C CB -0.232 27.569 27.740 0.102 0.000 2.159 145 C HN 0.528 nan 8.230 nan 0.000 0.518 146 E N 0.943 121.148 120.200 0.007 0.000 2.296 146 E HA 0.051 4.402 4.350 0.001 0.000 0.196 146 E C 0.803 177.410 176.600 0.011 0.000 1.143 146 E CA 0.579 57.004 56.400 0.041 0.000 1.145 146 E CB -0.174 29.548 29.700 0.037 0.000 1.215 146 E HN 0.490 nan 8.360 nan 0.000 0.447 147 K N -0.451 119.896 120.400 -0.089 0.000 2.625 147 K HA 0.150 4.471 4.320 0.001 0.000 0.202 147 K C 1.815 178.283 176.600 -0.220 0.000 1.412 147 K CA 0.650 56.873 56.287 -0.106 0.000 0.989 147 K CB -0.096 32.242 32.500 -0.270 0.000 1.682 147 K HN 0.018 nan 8.250 nan 0.000 0.496 148 V N 1.619 121.164 119.914 -0.614 0.000 2.913 148 V HA -0.043 4.077 4.120 0.001 0.000 0.260 148 V C 0.637 176.427 176.094 -0.507 0.000 1.098 148 V CA 1.164 63.034 62.300 -0.717 0.000 1.121 148 V CB -0.538 30.723 31.823 -0.937 0.000 0.714 148 V HN 0.038 nan 8.190 nan 0.000 0.487 149 F N 0.418 120.331 119.950 -0.063 0.000 2.426 149 F HA 0.418 4.946 4.527 0.002 0.000 0.348 149 F C 0.270 176.087 175.800 0.028 0.000 1.124 149 F CA -1.077 56.917 58.000 -0.010 0.000 1.008 149 F CB 1.211 40.193 39.000 -0.030 0.000 1.139 149 F HN -0.055 nan 8.300 nan 0.000 0.452 150 D N 5.110 125.658 120.400 0.248 0.000 2.345 150 D HA 0.168 4.809 4.640 0.001 0.000 0.247 150 D C -1.738 174.644 176.300 0.137 0.000 1.108 150 D CA -1.621 52.480 54.000 0.168 0.000 0.894 150 D CB 1.367 42.245 40.800 0.131 0.000 1.203 150 D HN 0.185 nan 8.370 nan 0.000 0.430 151 P HA -0.187 nan 4.420 nan 0.000 0.220 151 P C -0.490 176.839 177.300 0.049 0.000 1.144 151 P CA 1.223 64.364 63.100 0.068 0.000 0.808 151 P CB 0.084 31.821 31.700 0.060 0.000 0.763 152 Q N -0.258 119.577 119.800 0.058 0.000 2.465 152 Q HA 0.161 4.502 4.340 0.001 0.000 0.237 152 Q C 0.111 176.138 176.000 0.045 0.000 1.051 152 Q CA -0.432 55.394 55.803 0.038 0.000 0.874 152 Q CB 0.389 29.148 28.738 0.036 0.000 1.207 152 Q HN 0.301 nan 8.270 nan 0.000 0.508 153 N N 1.880 120.582 118.700 0.002 0.000 2.149 153 N HA -0.209 4.532 4.740 0.001 0.000 0.215 153 N C 0.644 176.150 175.510 -0.007 0.000 1.357 153 N CA 0.741 53.760 53.050 -0.052 0.000 0.869 153 N CB 0.344 38.746 38.487 -0.142 0.000 1.063 153 N HN 0.794 nan 8.380 nan 0.000 0.439 154 D N -0.890 119.477 120.400 -0.055 0.000 3.006 154 D HA -0.209 4.432 4.640 0.001 0.000 0.208 154 D C -0.999 175.389 176.300 0.145 0.000 1.116 154 D CA 1.351 55.371 54.000 0.033 0.000 0.998 154 D CB -0.728 40.075 40.800 0.006 0.000 1.124 154 D HN 0.511 nan 8.370 nan 0.000 0.413 155 K N 0.937 121.468 120.400 0.219 0.000 2.423 155 K HA 0.403 4.723 4.320 0.001 0.000 0.234 155 K C -2.623 174.127 176.600 0.249 0.000 1.051 155 K CA -1.557 54.846 56.287 0.194 0.000 1.021 155 K CB 1.600 34.170 32.500 0.116 0.000 1.474 155 K HN 0.056 nan 8.250 nan 0.000 0.474 156 P HA -0.001 nan 4.420 nan 0.000 0.268 156 P C -0.224 177.053 177.300 -0.039 0.000 1.541 156 P CA -0.190 62.836 63.100 -0.124 0.000 1.093 156 P CB 0.686 32.325 31.700 -0.103 0.000 1.551 157 S N 3.501 119.206 115.700 0.009 0.000 3.116 157 S HA -0.150 4.320 4.470 0.001 0.000 0.367 157 S C 1.519 176.158 174.600 0.066 0.000 1.202 157 S CA 0.100 58.334 58.200 0.055 0.000 1.018 157 S CB 0.060 63.409 63.200 0.247 0.000 0.726 157 S HN 0.444 nan 8.310 nan 0.000 0.506 158 K N 4.395 124.720 120.400 -0.125 0.000 2.442 158 K HA -0.120 4.200 4.320 0.001 0.000 0.198 158 K C 1.320 177.978 176.600 0.097 0.000 1.044 158 K CA 1.208 57.438 56.287 -0.094 0.000 0.948 158 K CB -0.212 32.130 32.500 -0.263 0.000 0.762 158 K HN 0.804 nan 8.250 nan 0.000 0.472 159 W N -0.207 121.161 121.300 0.113 0.000 2.465 159 W HA -0.067 4.594 4.660 0.002 0.000 0.268 159 W C 0.995 177.590 176.519 0.126 0.000 1.242 159 W CA -0.383 57.005 57.345 0.071 0.000 1.248 159 W CB -0.007 29.471 29.460 0.030 0.000 1.118 159 W HN 0.174 nan 8.180 nan 0.000 0.587 160 W N -1.348 120.194 121.300 0.403 0.000 2.777 160 W HA -0.007 4.653 4.660 0.001 0.000 0.260 160 W C 2.450 179.156 176.519 0.312 0.000 1.194 160 W CA 0.917 58.482 57.345 0.367 0.000 1.447 160 W CB -0.785 28.734 29.460 0.099 0.000 1.009 160 W HN -0.413 nan 8.180 nan 0.000 0.613 161 T N 0.718 115.491 114.554 0.365 0.000 2.699 161 T HA -0.351 4.000 4.350 0.001 0.000 0.268 161 T C 1.711 176.512 174.700 0.167 0.000 1.036 161 T CA 2.010 64.226 62.100 0.193 0.000 1.147 161 T CB -1.199 67.721 68.868 0.087 0.000 0.862 161 T HN 0.400 nan 8.240 nan 0.000 0.446 162 C N 0.937 120.304 119.300 0.113 0.000 2.403 162 C HA -0.066 4.395 4.460 0.001 0.000 0.282 162 C C 2.231 177.160 174.990 -0.102 0.000 1.297 162 C CA -0.009 58.980 59.018 -0.048 0.000 1.785 162 C CB -2.241 25.400 27.740 -0.166 0.000 1.963 162 C HN 0.436 nan 8.230 nan 0.000 0.507 163 F N 0.746 120.770 119.950 0.122 0.000 2.661 163 F HA 0.086 4.614 4.527 0.001 0.000 0.298 163 F C 2.521 178.375 175.800 0.090 0.000 1.137 163 F CA 0.911 58.963 58.000 0.085 0.000 1.454 163 F CB -0.707 38.403 39.000 0.184 0.000 1.103 163 F HN 0.132 nan 8.300 nan 0.000 0.577 164 V N 0.896 120.953 119.914 0.237 0.000 2.527 164 V HA -0.329 3.792 4.120 0.001 0.000 0.255 164 V C 1.914 178.064 176.094 0.095 0.000 1.081 164 V CA 2.121 64.506 62.300 0.142 0.000 1.092 164 V CB -0.323 31.554 31.823 0.089 0.000 0.673 164 V HN 0.347 nan 8.190 nan 0.000 0.470 165 K N -0.848 119.597 120.400 0.076 0.000 2.393 165 K HA 0.172 4.493 4.320 0.001 0.000 0.193 165 K C 0.733 177.362 176.600 0.049 0.000 1.026 165 K CA -0.085 56.231 56.287 0.050 0.000 1.064 165 K CB 0.267 32.786 32.500 0.032 0.000 0.833 165 K HN 0.431 nan 8.250 nan 0.000 0.521 166 R N 1.437 121.974 120.500 0.062 0.000 2.428 166 R HA 0.239 4.580 4.340 0.001 0.000 0.294 166 R C -0.435 175.898 176.300 0.055 0.000 1.000 166 R CA -0.257 55.863 56.100 0.032 0.000 0.960 166 R CB 1.187 31.456 30.300 -0.051 0.000 1.076 166 R HN 0.053 nan 8.270 nan 0.000 0.475 167 Q N 2.364 122.189 119.800 0.042 0.000 2.325 167 Q HA 0.224 4.565 4.340 0.001 0.000 0.270 167 Q C -1.033 175.021 176.000 0.091 0.000 1.020 167 Q CA -0.770 55.073 55.803 0.067 0.000 0.785 167 Q CB 1.972 30.729 28.738 0.032 0.000 1.259 167 Q HN 0.404 nan 8.270 nan 0.000 0.452 168 F N 3.701 123.626 119.950 -0.042 0.000 2.607 168 F HA -0.047 4.480 4.527 0.001 0.000 0.374 168 F C 1.036 176.830 175.800 -0.011 0.000 1.104 168 F CA 0.790 58.768 58.000 -0.036 0.000 1.296 168 F CB 0.248 39.220 39.000 -0.047 0.000 1.085 168 F HN 0.827 nan 8.300 nan 0.000 0.584 169 M N 3.930 123.190 119.600 -0.568 0.000 2.763 169 M HA -0.444 4.037 4.480 0.001 0.000 0.178 169 M C 0.525 176.705 176.300 -0.200 0.000 0.620 169 M CA 1.230 56.253 55.300 -0.461 0.000 0.594 169 M CB -1.688 30.519 32.600 -0.655 0.000 2.167 169 M HN 0.795 nan 8.290 nan 0.000 0.512 170 N N -0.317 118.318 118.700 -0.108 0.000 2.725 170 N HA -0.131 4.609 4.740 0.001 0.000 0.249 170 N C -0.506 174.962 175.510 -0.069 0.000 1.103 170 N CA 1.366 54.380 53.050 -0.059 0.000 0.707 170 N CB -0.344 38.116 38.487 -0.046 0.000 1.043 170 N HN 0.520 nan 8.380 nan 0.000 0.553 171 K N -0.022 120.326 120.400 -0.086 0.000 2.295 171 K HA 0.666 4.987 4.320 0.001 0.000 0.239 171 K C -0.015 176.541 176.600 -0.073 0.000 0.991 171 K CA -0.523 55.703 56.287 -0.102 0.000 0.845 171 K CB 2.424 34.828 32.500 -0.160 0.000 1.197 171 K HN 0.031 nan 8.250 nan 0.000 0.441 172 S N 0.744 116.388 115.700 -0.093 0.000 2.543 172 S HA 0.349 4.820 4.470 0.001 0.000 0.271 172 S C 0.550 175.101 174.600 -0.082 0.000 1.148 172 S CA -0.625 57.536 58.200 -0.065 0.000 0.914 172 S CB 0.796 63.983 63.200 -0.022 0.000 1.096 172 S HN 0.566 nan 8.310 nan 0.000 0.471 173 L N 2.317 123.495 121.223 -0.074 0.000 2.156 173 L HA 0.098 4.439 4.340 0.001 0.000 0.208 173 L C 1.252 178.209 176.870 0.146 0.000 1.095 173 L CA 0.728 55.561 54.840 -0.012 0.000 0.770 173 L CB -0.176 41.818 42.059 -0.109 0.000 0.914 173 L HN 0.479 nan 8.230 nan 0.000 0.439 174 S N 0.000 115.777 115.700 0.129 0.000 2.498 174 S HA 0.000 4.471 4.470 0.001 0.000 0.327 174 S CA 0.000 58.293 58.200 0.154 0.000 1.107 174 S CB 0.000 63.285 63.200 0.142 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517