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 3nn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKKKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 0.606 121.000 120.400 -0.011 0.000 2.263 2 D HA -0.090 4.552 4.640 0.003 0.000 0.208 2 D C 1.786 178.074 176.300 -0.019 0.000 0.971 2 D CA 1.257 55.250 54.000 -0.012 0.000 0.867 2 D CB -0.208 40.588 40.800 -0.008 0.000 0.929 2 D HN 0.553 nan 8.370 nan 0.000 0.492 3 R N 0.757 121.245 120.500 -0.020 0.000 2.083 3 R HA -0.232 4.109 4.340 0.003 0.000 0.237 3 R C 1.964 178.237 176.300 -0.044 0.000 1.137 3 R CA 1.552 57.635 56.100 -0.029 0.000 0.951 3 R CB -0.057 30.230 30.300 -0.021 0.000 0.851 3 R HN 0.036 nan 8.270 nan 0.000 0.434 4 E N 0.687 120.867 120.200 -0.033 0.000 2.085 4 E HA -0.196 4.155 4.350 0.003 0.000 0.194 4 E C 1.687 178.256 176.600 -0.051 0.000 0.994 4 E CA 1.847 58.225 56.400 -0.037 0.000 0.801 4 E CB 0.071 29.759 29.700 -0.020 0.000 0.743 4 E HN 0.317 nan 8.360 nan 0.000 0.453 5 K N -0.221 120.155 120.400 -0.041 0.000 2.057 5 K HA -0.110 4.212 4.320 0.003 0.000 0.207 5 K C 2.253 178.818 176.600 -0.057 0.000 1.049 5 K CA 1.412 57.676 56.287 -0.038 0.000 0.931 5 K CB -0.239 32.248 32.500 -0.022 0.000 0.714 5 K HN 0.213 nan 8.250 nan 0.000 0.440 6 L N 0.691 121.871 121.223 -0.070 0.000 2.141 6 L HA -0.157 4.184 4.340 0.003 0.000 0.209 6 L C 2.113 178.821 176.870 -0.272 0.000 1.094 6 L CA 0.491 55.270 54.840 -0.101 0.000 0.763 6 L CB -0.206 41.820 42.059 -0.055 0.000 0.908 6 L HN 0.189 nan 8.230 nan 0.000 0.437 7 L N -0.517 120.540 121.223 -0.277 0.000 2.418 7 L HA -0.032 4.310 4.340 0.003 0.000 0.218 7 L C 2.255 179.014 176.870 -0.186 0.000 1.125 7 L CA 1.903 56.535 54.840 -0.347 0.000 0.835 7 L CB -0.839 41.100 42.059 -0.199 0.000 0.953 7 L HN 0.475 nan 8.230 nan 0.000 0.454 8 T N -5.390 109.093 114.554 -0.118 0.000 3.010 8 T HA 0.131 4.483 4.350 0.003 0.000 0.252 8 T C 0.727 175.395 174.700 -0.053 0.000 0.963 8 T CA -0.371 61.689 62.100 -0.067 0.000 0.952 8 T CB 0.525 69.370 68.868 -0.038 0.000 1.182 8 T HN 0.088 nan 8.240 nan 0.000 0.495 9 E N 2.732 122.901 120.200 -0.051 0.000 2.408 9 E HA 0.392 4.743 4.350 0.003 0.000 0.259 9 E C -0.001 176.576 176.600 -0.038 0.000 1.110 9 E CA -0.186 56.192 56.400 -0.036 0.000 0.929 9 E CB 0.736 30.419 29.700 -0.028 0.000 0.971 9 E HN 0.596 nan 8.360 nan 0.000 0.438 10 S N 0.255 115.933 115.700 -0.037 0.000 2.586 10 S HA 0.515 4.986 4.470 0.003 0.000 0.274 10 S C 0.936 175.503 174.600 -0.056 0.000 1.281 10 S CA -0.152 58.019 58.200 -0.049 0.000 1.035 10 S CB 1.408 64.576 63.200 -0.053 0.000 0.962 10 S HN 0.860 nan 8.310 nan 0.000 0.512 11 G N 0.469 109.214 108.800 -0.091 0.000 2.175 11 G HA2 -0.209 3.752 3.960 0.003 0.000 0.244 11 G HA3 -0.209 3.752 3.960 0.003 0.000 0.244 11 G C -0.076 174.737 174.900 -0.146 0.000 0.982 11 G CA -0.096 44.927 45.100 -0.128 0.000 0.641 11 G HN 1.198 nan 8.290 nan 0.000 0.527 12 V N 1.197 121.066 119.914 -0.075 0.000 2.498 12 V HA 0.521 4.643 4.120 0.003 0.000 0.279 12 V C 0.368 176.478 176.094 0.027 0.000 1.048 12 V CA -0.860 61.458 62.300 0.030 0.000 0.967 12 V CB 0.819 32.697 31.823 0.093 0.000 0.988 12 V HN 0.219 nan 8.190 nan 0.000 0.473 13 Y N 2.295 122.692 120.300 0.161 0.000 2.335 13 Y HA 0.555 5.107 4.550 0.002 0.000 0.331 13 Y C 0.958 176.936 175.900 0.129 0.000 1.094 13 Y CA 0.139 58.330 58.100 0.152 0.000 1.253 13 Y CB 1.299 39.795 38.460 0.059 0.000 1.203 13 Y HN 0.723 nan 8.280 nan 0.000 0.508 14 G N 2.117 111.055 108.800 0.230 0.000 2.422 14 G HA2 0.499 4.460 3.960 0.003 0.000 0.317 14 G HA3 0.499 4.460 3.960 0.003 0.000 0.317 14 G C -0.905 173.800 174.900 -0.324 0.000 1.210 14 G CA -0.520 44.408 45.100 -0.286 0.000 0.930 14 G HN 0.489 nan 8.290 nan 0.000 0.468 15 T N 1.827 116.135 114.554 -0.411 0.000 2.829 15 T HA 0.532 4.884 4.350 0.003 0.000 0.280 15 T C -1.084 173.309 174.700 -0.512 0.000 0.999 15 T CA -0.083 61.895 62.100 -0.203 0.000 0.983 15 T CB 0.859 69.761 68.868 0.058 0.000 0.968 15 T HN 0.260 nan 8.240 nan 0.000 0.446 16 F N 2.102 121.902 119.950 -0.251 0.000 2.426 16 F HA 0.664 5.193 4.527 0.004 0.000 0.348 16 F C 0.331 176.017 175.800 -0.191 0.000 1.124 16 F CA -0.855 57.017 58.000 -0.213 0.000 1.008 16 F CB 1.432 40.285 39.000 -0.244 0.000 1.139 16 F HN 0.603 nan 8.300 nan 0.000 0.452 17 A N 2.625 125.442 122.820 -0.005 0.000 2.357 17 A HA 0.702 5.024 4.320 0.003 0.000 0.295 17 A C -0.501 176.941 177.584 -0.237 0.000 1.121 17 A CA -0.527 51.431 52.037 -0.131 0.000 0.742 17 A CB 0.989 20.013 19.000 0.040 0.000 1.181 17 A HN 0.582 nan 8.150 nan 0.000 0.454 18 T N 1.926 116.218 114.554 -0.436 0.000 2.902 18 T HA 0.772 5.124 4.350 0.003 0.000 0.283 18 T C -1.022 173.260 174.700 -0.697 0.000 1.009 18 T CA 0.219 62.107 62.100 -0.353 0.000 1.051 18 T CB 0.254 69.008 68.868 -0.190 0.000 0.999 18 T HN 0.380 nan 8.240 nan 0.000 0.474 19 F N 0.935 120.826 119.950 -0.098 0.000 2.613 19 F HA 0.540 5.070 4.527 0.003 0.000 0.310 19 F C 0.033 175.780 175.800 -0.089 0.000 1.085 19 F CA -1.027 56.917 58.000 -0.093 0.000 0.945 19 F CB 2.243 41.172 39.000 -0.119 0.000 1.298 19 F HN 0.303 nan 8.300 nan 0.000 0.455 20 Q N 1.789 121.654 119.800 0.108 0.000 2.372 20 Q HA 0.610 4.952 4.340 0.003 0.000 0.273 20 Q C -1.523 174.452 176.000 -0.042 0.000 1.078 20 Q CA -1.245 54.581 55.803 0.038 0.000 0.806 20 Q CB 2.634 31.409 28.738 0.062 0.000 1.332 20 Q HN 0.724 nan 8.270 nan 0.000 0.435 21 M N 3.209 122.745 119.600 -0.106 0.000 2.146 21 M HA 0.239 4.720 4.480 0.003 0.000 0.357 21 M C -1.109 175.142 176.300 -0.083 0.000 1.261 21 M CA 0.004 55.155 55.300 -0.249 0.000 1.106 21 M CB 0.702 33.012 32.600 -0.484 0.000 1.612 21 M HN 0.493 nan 8.290 nan 0.000 0.470 22 D N 3.298 123.672 120.400 -0.044 0.000 2.478 22 D HA -0.064 4.578 4.640 0.003 0.000 0.234 22 D C 1.251 177.641 176.300 0.151 0.000 1.154 22 D CA 0.404 54.453 54.000 0.081 0.000 0.874 22 D CB 0.420 41.314 40.800 0.157 0.000 1.198 22 D HN 0.598 nan 8.370 nan 0.000 0.455 23 H N 1.287 120.503 119.070 0.243 0.000 2.319 23 H HA -0.153 4.404 4.556 0.003 0.000 0.297 23 H C 1.419 176.949 175.328 0.337 0.000 1.097 23 H CA 1.700 57.952 56.048 0.340 0.000 1.285 23 H CB 0.137 30.047 29.762 0.247 0.000 1.368 23 H HN 0.586 nan 8.280 nan 0.000 0.495 24 D N 0.449 121.069 120.400 0.368 0.000 2.378 24 D HA -0.160 4.482 4.640 0.003 0.000 0.227 24 D C 1.993 178.411 176.300 0.196 0.000 1.012 24 D CA 0.114 54.280 54.000 0.275 0.000 0.905 24 D CB -0.921 40.019 40.800 0.232 0.000 0.895 24 D HN 0.554 nan 8.370 nan 0.000 0.532 25 W N 0.906 122.128 121.300 -0.130 0.000 2.374 25 W HA -0.179 4.483 4.660 0.003 0.000 0.288 25 W C 0.645 176.857 176.519 -0.512 0.000 1.218 25 W CA 0.555 57.575 57.345 -0.542 0.000 1.245 25 W CB -0.626 28.388 29.460 -0.743 0.000 1.126 25 W HN 0.039 nan 8.180 nan 0.000 0.545 26 W N 1.244 122.517 121.300 -0.045 0.000 2.678 26 W HA -0.059 4.602 4.660 0.002 0.000 0.256 26 W C 1.904 178.336 176.519 -0.146 0.000 1.280 26 W CA 0.574 57.827 57.345 -0.154 0.000 1.345 26 W CB -0.784 28.698 29.460 0.038 0.000 1.118 26 W HN -0.208 nan 8.180 nan 0.000 0.629 27 D N 0.766 121.211 120.400 0.074 0.000 2.263 27 D HA -0.061 4.580 4.640 0.003 0.000 0.208 27 D C 1.020 177.278 176.300 -0.070 0.000 0.971 27 D CA 0.844 54.861 54.000 0.028 0.000 0.867 27 D CB -0.331 40.503 40.800 0.056 0.000 0.929 27 D HN 0.110 nan 8.370 nan 0.000 0.492 28 L N 2.546 123.640 121.223 -0.215 0.000 2.456 28 L HA 0.136 4.478 4.340 0.003 0.000 0.272 28 L C -1.814 174.918 176.870 -0.230 0.000 1.189 28 L CA -1.453 53.221 54.840 -0.276 0.000 0.846 28 L CB -0.134 41.609 42.059 -0.527 0.000 1.111 28 L HN -0.160 nan 8.230 nan 0.000 0.475 29 P HA 0.005 nan 4.420 nan 0.000 0.270 29 P C 0.644 177.852 177.300 -0.153 0.000 1.223 29 P CA -0.190 62.840 63.100 -0.116 0.000 0.785 29 P CB 0.627 32.281 31.700 -0.078 0.000 0.923 30 G N 1.057 109.800 108.800 -0.094 0.000 2.448 30 G HA2 -0.245 3.716 3.960 0.003 0.000 0.219 30 G HA3 -0.245 3.716 3.960 0.003 0.000 0.219 30 G C 1.413 176.271 174.900 -0.070 0.000 1.127 30 G CA 0.538 45.592 45.100 -0.078 0.000 0.766 30 G HN 0.563 nan 8.290 nan 0.000 0.552 31 E N 0.384 120.549 120.200 -0.060 0.000 2.017 31 E HA -0.142 4.210 4.350 0.003 0.000 0.193 31 E C 2.748 179.314 176.600 -0.058 0.000 0.997 31 E CA 1.274 57.649 56.400 -0.041 0.000 0.804 31 E CB -0.249 29.433 29.700 -0.030 0.000 0.757 31 E HN 0.350 nan 8.360 nan 0.000 0.448 32 S N 0.176 115.821 115.700 -0.091 0.000 2.380 32 S HA -0.283 4.188 4.470 0.003 0.000 0.229 32 S C 1.966 176.485 174.600 -0.136 0.000 1.043 32 S CA 1.755 59.890 58.200 -0.108 0.000 1.038 32 S CB -0.271 62.841 63.200 -0.146 0.000 0.872 32 S HN 0.216 nan 8.310 nan 0.000 0.456 33 R N -0.261 120.096 120.500 -0.238 0.000 2.115 33 R HA 0.024 4.366 4.340 0.003 0.000 0.230 33 R C 2.300 178.617 176.300 0.029 0.000 1.111 33 R CA 1.445 57.386 56.100 -0.265 0.000 0.976 33 R CB -0.395 29.602 30.300 -0.505 0.000 0.870 33 R HN 0.387 nan 8.270 nan 0.000 0.445 34 V N 0.755 120.680 119.914 0.017 0.000 2.488 34 V HA -0.161 3.960 4.120 0.003 0.000 0.246 34 V C 1.989 178.119 176.094 0.059 0.000 1.046 34 V CA 1.329 63.667 62.300 0.064 0.000 1.053 34 V CB -0.245 31.606 31.823 0.047 0.000 0.679 34 V HN 0.172 nan 8.190 nan 0.000 0.458 35 I N 0.362 120.951 120.570 0.032 0.000 2.286 35 I HA -0.195 3.977 4.170 0.003 0.000 0.248 35 I C 2.528 178.675 176.117 0.051 0.000 1.115 35 I CA 1.561 62.881 61.300 0.033 0.000 1.392 35 I CB -0.475 37.534 38.000 0.014 0.000 1.065 35 I HN 0.182 nan 8.210 nan 0.000 0.418 36 S N -0.067 115.675 115.700 0.070 0.000 2.368 36 S HA -0.132 4.339 4.470 0.003 0.000 0.225 36 S C 2.203 176.865 174.600 0.103 0.000 1.030 36 S CA 1.186 59.446 58.200 0.100 0.000 0.999 36 S CB -0.488 62.827 63.200 0.192 0.000 0.844 36 S HN 0.242 nan 8.310 nan 0.000 0.459 37 V N 2.218 122.217 119.914 0.141 0.000 2.324 37 V HA -0.270 3.852 4.120 0.003 0.000 0.250 37 V C 2.686 178.841 176.094 0.103 0.000 1.060 37 V CA 1.788 64.166 62.300 0.131 0.000 1.042 37 V CB -1.243 30.674 31.823 0.157 0.000 0.650 37 V HN 0.556 nan 8.190 nan 0.000 0.450 38 A N -0.771 122.100 122.820 0.085 0.000 1.883 38 A HA -0.302 4.019 4.320 0.003 0.000 0.217 38 A C 2.290 179.915 177.584 0.069 0.000 1.186 38 A CA 2.136 54.215 52.037 0.071 0.000 0.624 38 A CB -0.591 18.442 19.000 0.055 0.000 0.822 38 A HN 0.620 nan 8.150 nan 0.000 0.444 39 E N -0.277 119.958 120.200 0.059 0.000 2.049 39 E HA -0.174 4.177 4.350 0.003 0.000 0.198 39 E C 2.003 178.646 176.600 0.072 0.000 1.007 39 E CA 1.794 58.224 56.400 0.051 0.000 0.809 39 E CB -0.199 29.517 29.700 0.027 0.000 0.749 39 E HN 0.320 nan 8.360 nan 0.000 0.450 40 V N 1.457 121.416 119.914 0.075 0.000 2.287 40 V HA -0.295 3.827 4.120 0.003 0.000 0.248 40 V C 2.560 178.761 176.094 0.179 0.000 1.053 40 V CA 2.224 64.605 62.300 0.135 0.000 1.027 40 V CB -0.566 31.351 31.823 0.157 0.000 0.646 40 V HN 0.301 nan 8.190 nan 0.000 0.447 41 K N -0.064 120.423 120.400 0.144 0.000 2.044 41 K HA -0.209 4.113 4.320 0.003 0.000 0.210 41 K C 2.167 178.839 176.600 0.120 0.000 1.049 41 K CA 1.837 58.201 56.287 0.128 0.000 0.927 41 K CB -0.677 31.883 32.500 0.101 0.000 0.713 41 K HN 0.534 nan 8.250 nan 0.000 0.443 42 G N 1.497 110.361 108.800 0.106 0.000 2.421 42 G HA2 -0.268 3.694 3.960 0.003 0.000 0.216 42 G HA3 -0.268 3.694 3.960 0.003 0.000 0.216 42 G C 1.399 176.380 174.900 0.135 0.000 1.171 42 G CA 0.875 46.033 45.100 0.096 0.000 0.775 42 G HN 0.319 nan 8.290 nan 0.000 0.543 43 L N 0.941 122.271 121.223 0.179 0.000 2.012 43 L HA -0.063 4.278 4.340 0.003 0.000 0.210 43 L C 2.897 180.015 176.870 0.413 0.000 1.073 43 L CA 1.610 56.620 54.840 0.284 0.000 0.748 43 L CB -0.665 41.553 42.059 0.265 0.000 0.891 43 L HN 0.088 nan 8.230 nan 0.000 0.431 44 V N 0.050 120.169 119.914 0.342 0.000 2.343 44 V HA -0.296 3.826 4.120 0.003 0.000 0.247 44 V C 2.656 178.847 176.094 0.161 0.000 1.051 44 V CA 1.891 64.351 62.300 0.267 0.000 1.036 44 V CB -0.766 31.130 31.823 0.121 0.000 0.654 44 V HN 0.666 nan 8.190 nan 0.000 0.451 45 E N 0.477 120.751 120.200 0.124 0.000 2.077 45 E HA -0.296 4.056 4.350 0.003 0.000 0.193 45 E C 2.237 178.874 176.600 0.062 0.000 0.989 45 E CA 1.978 58.420 56.400 0.070 0.000 0.800 45 E CB -0.420 29.312 29.700 0.054 0.000 0.746 45 E HN 0.655 nan 8.360 nan 0.000 0.452 46 Q N -1.038 118.812 119.800 0.083 0.000 2.124 46 Q HA -0.144 4.197 4.340 0.003 0.000 0.202 46 Q C 1.207 177.157 176.000 -0.085 0.000 0.977 46 Q CA 1.595 57.391 55.803 -0.012 0.000 0.850 46 Q CB -0.255 28.468 28.738 -0.026 0.000 0.901 46 Q HN 0.485 nan 8.270 nan 0.000 0.429 47 W N 0.179 121.491 121.300 0.021 0.000 3.180 47 W HA 0.029 4.691 4.660 0.003 0.000 0.254 47 W C 2.378 178.839 176.519 -0.098 0.000 1.318 47 W CA 0.729 58.058 57.345 -0.027 0.000 1.608 47 W CB 0.204 29.647 29.460 -0.028 0.000 1.124 47 W HN 0.242 nan 8.180 nan 0.000 0.694 48 S N -0.737 115.011 115.700 0.080 0.000 2.442 48 S HA -0.118 4.354 4.470 0.003 0.000 0.236 48 S C 2.054 176.658 174.600 0.005 0.000 1.007 48 S CA 1.371 59.579 58.200 0.014 0.000 0.965 48 S CB -0.833 62.367 63.200 -0.000 0.000 0.773 48 S HN 0.245 nan 8.310 nan 0.000 0.504 49 G N 1.423 110.219 108.800 -0.006 0.000 2.421 49 G HA2 -0.098 3.864 3.960 0.003 0.000 0.216 49 G HA3 -0.098 3.864 3.960 0.003 0.000 0.216 49 G C 1.620 176.526 174.900 0.011 0.000 1.171 49 G CA 0.716 45.806 45.100 -0.018 0.000 0.775 49 G HN 0.572 nan 8.290 nan 0.000 0.543 50 K N -0.583 119.850 120.400 0.056 0.000 2.308 50 K HA 0.310 4.631 4.320 0.003 0.000 0.197 50 K C 0.768 177.436 176.600 0.113 0.000 1.049 50 K CA 0.195 56.547 56.287 0.108 0.000 0.991 50 K CB 0.298 32.919 32.500 0.202 0.000 0.836 50 K HN 0.530 nan 8.250 nan 0.000 0.500 51 I N -1.872 118.750 120.570 0.087 0.000 2.994 51 I HA 0.417 4.588 4.170 0.003 0.000 0.306 51 I C -1.665 174.398 176.117 -0.090 0.000 1.195 51 I CA -1.416 59.874 61.300 -0.017 0.000 1.001 51 I CB 1.870 39.801 38.000 -0.116 0.000 1.244 51 I HN -0.278 nan 8.210 nan 0.000 0.437 52 L N 5.178 126.347 121.223 -0.090 0.000 2.296 52 L HA 0.703 5.045 4.340 0.003 0.000 0.286 52 L C -1.097 175.658 176.870 -0.192 0.000 1.023 52 L CA -0.354 54.425 54.840 -0.102 0.000 0.812 52 L CB 1.651 43.701 42.059 -0.015 0.000 1.223 52 L HN 0.525 nan 8.230 nan 0.000 0.421 53 V N 4.683 124.433 119.914 -0.273 0.000 2.495 53 V HA 0.559 4.681 4.120 0.003 0.000 0.298 53 V C -0.398 175.574 176.094 -0.204 0.000 1.031 53 V CA -0.664 61.411 62.300 -0.375 0.000 0.871 53 V CB 1.648 33.068 31.823 -0.672 0.000 0.988 53 V HN 0.789 nan 8.190 nan 0.000 0.432 54 E N 1.995 122.132 120.200 -0.105 0.000 2.238 54 E HA 0.675 5.026 4.350 0.003 0.000 0.267 54 E C -1.085 175.539 176.600 0.040 0.000 0.887 54 E CA -0.568 55.797 56.400 -0.058 0.000 0.769 54 E CB 2.341 32.016 29.700 -0.042 0.000 1.187 54 E HN 0.667 nan 8.360 nan 0.000 0.416 55 S N 1.297 116.934 115.700 -0.106 0.000 2.578 55 S HA 0.604 5.076 4.470 0.003 0.000 0.301 55 S C -1.280 173.106 174.600 -0.357 0.000 1.091 55 S CA -0.699 57.528 58.200 0.046 0.000 1.032 55 S CB 0.611 63.910 63.200 0.165 0.000 1.064 55 S HN 0.342 nan 8.310 nan 0.000 0.508 56 Y N 0.531 120.904 120.300 0.121 0.000 2.421 56 Y HA 0.459 5.011 4.550 0.003 0.000 0.339 56 Y C -0.625 175.324 175.900 0.082 0.000 0.996 56 Y CA -0.978 57.187 58.100 0.108 0.000 1.046 56 Y CB 1.111 39.652 38.460 0.135 0.000 1.226 56 Y HN 0.501 nan 8.280 nan 0.000 0.445 57 L N 3.877 125.222 121.223 0.203 0.000 2.342 57 L HA 0.244 4.585 4.340 0.003 0.000 0.285 57 L C -0.164 176.805 176.870 0.165 0.000 1.095 57 L CA 0.253 55.191 54.840 0.163 0.000 0.843 57 L CB 0.185 42.313 42.059 0.115 0.000 1.201 57 L HN 0.771 nan 8.230 nan 0.000 0.445 58 L N 3.589 124.903 121.223 0.151 0.000 2.477 58 L HA 0.236 4.578 4.340 0.003 0.000 0.220 58 L C 1.210 178.138 176.870 0.097 0.000 1.106 58 L CA 0.533 55.442 54.840 0.115 0.000 0.851 58 L CB -0.681 41.432 42.059 0.090 0.000 0.994 58 L HN 0.582 nan 8.230 nan 0.000 0.462 59 R N 0.179 120.749 120.500 0.117 0.000 2.502 59 R HA 0.257 4.599 4.340 0.003 0.000 0.292 59 R C 1.121 177.460 176.300 0.064 0.000 0.998 59 R CA 1.067 57.229 56.100 0.102 0.000 1.056 59 R CB -0.060 30.324 30.300 0.140 0.000 0.939 59 R HN 0.371 nan 8.270 nan 0.000 0.411 60 G N 3.175 111.999 108.800 0.041 0.000 2.176 60 G HA2 -0.265 3.697 3.960 0.003 0.000 0.253 60 G HA3 -0.265 3.697 3.960 0.003 0.000 0.253 60 G C 0.365 175.281 174.900 0.028 0.000 0.979 60 G CA 0.326 45.441 45.100 0.025 0.000 0.641 60 G HN 0.575 nan 8.290 nan 0.000 0.530 61 L N -0.510 120.735 121.223 0.038 0.000 2.713 61 L HA 0.339 4.681 4.340 0.003 0.000 0.223 61 L C 0.870 177.750 176.870 0.016 0.000 1.040 61 L CA 0.592 55.453 54.840 0.035 0.000 0.894 61 L CB 0.568 42.670 42.059 0.071 0.000 1.361 61 L HN 0.146 nan 8.230 nan 0.000 0.490 62 S N 0.293 116.006 115.700 0.022 0.000 2.451 62 S HA 0.222 4.694 4.470 0.003 0.000 0.301 62 S C -0.703 173.897 174.600 -0.000 0.000 1.116 62 S CA -0.571 57.635 58.200 0.010 0.000 1.093 62 S CB 1.843 65.053 63.200 0.017 0.000 1.017 62 S HN 0.059 nan 8.310 nan 0.000 0.482 63 D N 1.044 121.437 120.400 -0.012 0.000 2.506 63 D HA 0.027 4.668 4.640 0.003 0.000 0.234 63 D C 0.207 176.512 176.300 0.007 0.000 1.143 63 D CA 0.967 54.936 54.000 -0.052 0.000 0.871 63 D CB 0.096 40.904 40.800 0.014 0.000 1.190 63 D HN 0.723 nan 8.370 nan 0.000 0.459 64 H N 0.030 119.114 119.070 0.023 0.000 2.655 64 H HA -0.087 4.471 4.556 0.003 0.000 0.313 64 H C -0.707 174.630 175.328 0.015 0.000 1.141 64 H CA 0.898 56.959 56.048 0.021 0.000 1.138 64 H CB -1.200 28.571 29.762 0.015 0.000 1.446 64 H HN 0.423 nan 8.280 nan 0.000 0.415 65 A N -0.283 122.584 122.820 0.078 0.000 2.513 65 A HA 0.441 4.762 4.320 0.003 0.000 0.296 65 A C -0.001 177.631 177.584 0.080 0.000 1.052 65 A CA -0.540 51.536 52.037 0.066 0.000 0.714 65 A CB 1.446 20.472 19.000 0.043 0.000 1.279 65 A HN 0.158 nan 8.150 nan 0.000 0.397 66 D N 0.445 120.904 120.400 0.098 0.000 2.615 66 D HA 0.181 4.823 4.640 0.003 0.000 0.259 66 D C 0.102 176.488 176.300 0.143 0.000 0.999 66 D CA 0.900 54.996 54.000 0.160 0.000 0.938 66 D CB 0.540 41.472 40.800 0.220 0.000 1.121 66 D HN 0.441 nan 8.370 nan 0.000 0.487 67 L N 0.402 121.669 121.223 0.074 0.000 2.381 67 L HA 0.549 4.891 4.340 0.003 0.000 0.268 67 L C -1.326 175.550 176.870 0.010 0.000 0.997 67 L CA -0.531 54.316 54.840 0.013 0.000 0.818 67 L CB 2.621 44.596 42.059 -0.141 0.000 1.310 67 L HN -0.183 nan 8.230 nan 0.000 0.416 68 M N 3.391 123.006 119.600 0.025 0.000 2.464 68 M HA 0.583 5.064 4.480 0.003 0.000 0.308 68 M C -1.852 174.523 176.300 0.126 0.000 1.127 68 M CA -0.437 54.898 55.300 0.059 0.000 0.913 68 M CB 1.737 34.400 32.600 0.105 0.000 1.689 68 M HN 0.554 nan 8.290 nan 0.000 0.445 69 F N 2.441 122.496 119.950 0.175 0.000 2.469 69 F HA 0.561 5.089 4.527 0.003 0.000 0.332 69 F C -0.012 175.759 175.800 -0.048 0.000 1.103 69 F CA -0.805 57.248 58.000 0.089 0.000 0.979 69 F CB 1.517 40.516 39.000 -0.002 0.000 1.137 69 F HN 0.507 nan 8.300 nan 0.000 0.463 70 R N 2.772 123.357 120.500 0.142 0.000 2.246 70 R HA 0.677 5.018 4.340 0.003 0.000 0.332 70 R C -1.957 174.105 176.300 -0.398 0.000 0.974 70 R CA -0.304 55.553 56.100 -0.406 0.000 0.837 70 R CB 0.845 30.903 30.300 -0.403 0.000 1.145 70 R HN 0.512 nan 8.270 nan 0.000 0.467 71 V N 4.831 124.441 119.914 -0.507 0.000 2.398 71 V HA 0.292 4.413 4.120 0.003 0.000 0.286 71 V C -0.559 175.241 176.094 -0.491 0.000 1.026 71 V CA -0.757 61.295 62.300 -0.413 0.000 0.868 71 V CB 1.379 33.019 31.823 -0.305 0.000 0.982 71 V HN 0.813 nan 8.190 nan 0.000 0.443 72 H N 2.589 121.558 119.070 -0.169 0.000 2.459 72 H HA 0.829 5.386 4.556 0.003 0.000 0.332 72 H C 0.075 175.377 175.328 -0.043 0.000 1.094 72 H CA 0.175 56.183 56.048 -0.067 0.000 1.224 72 H CB 1.724 31.466 29.762 -0.033 0.000 1.449 72 H HN 0.934 nan 8.280 nan 0.000 0.484 73 A N 2.429 125.333 122.820 0.140 0.000 2.594 73 A HA 0.404 4.726 4.320 0.003 0.000 0.295 73 A C 0.294 177.994 177.584 0.193 0.000 1.071 73 A CA -0.846 51.258 52.037 0.112 0.000 0.685 73 A CB 1.525 20.547 19.000 0.037 0.000 1.285 73 A HN 0.836 nan 8.150 nan 0.000 0.405 74 R N -0.175 120.421 120.500 0.160 0.000 2.240 74 R HA 0.096 4.437 4.340 0.003 0.000 0.203 74 R C 0.428 176.879 176.300 0.252 0.000 1.011 74 R CA 1.570 57.785 56.100 0.192 0.000 1.007 74 R CB 0.198 30.568 30.300 0.117 0.000 0.911 74 R HN 0.866 nan 8.270 nan 0.000 0.468 75 T N -4.034 110.605 114.554 0.141 0.000 2.933 75 T HA 0.257 4.609 4.350 0.003 0.000 0.305 75 T C 0.658 175.266 174.700 -0.152 0.000 1.092 75 T CA -0.816 61.281 62.100 -0.005 0.000 1.008 75 T CB 1.544 70.410 68.868 -0.002 0.000 1.102 75 T HN -0.081 nan 8.240 nan 0.000 0.469 76 L N 1.798 122.762 121.223 -0.431 0.000 2.275 76 L HA -0.034 4.307 4.340 0.003 0.000 0.215 76 L C 2.739 179.469 176.870 -0.234 0.000 1.119 76 L CA 0.807 55.403 54.840 -0.407 0.000 0.790 76 L CB -0.421 41.264 42.059 -0.623 0.000 0.919 76 L HN 0.799 nan 8.230 nan 0.000 0.443 77 S N -0.111 115.492 115.700 -0.162 0.000 2.383 77 S HA -0.193 4.278 4.470 0.003 0.000 0.229 77 S C 1.390 175.969 174.600 -0.035 0.000 1.030 77 S CA 1.502 59.654 58.200 -0.079 0.000 1.002 77 S CB -0.147 63.034 63.200 -0.033 0.000 0.829 77 S HN 0.479 nan 8.310 nan 0.000 0.467 78 D N 0.813 121.209 120.400 -0.007 0.000 2.144 78 D HA -0.036 4.605 4.640 0.003 0.000 0.200 78 D C 2.084 178.272 176.300 -0.187 0.000 0.978 78 D CA 1.194 55.215 54.000 0.035 0.000 0.833 78 D CB -0.762 40.139 40.800 0.169 0.000 0.961 78 D HN 0.318 nan 8.370 nan 0.000 0.470 79 T N 0.482 114.950 114.554 -0.144 0.000 2.788 79 T HA -0.208 4.144 4.350 0.003 0.000 0.268 79 T C 1.852 176.488 174.700 -0.108 0.000 1.044 79 T CA 1.278 63.294 62.100 -0.140 0.000 1.139 79 T CB -0.201 68.607 68.868 -0.101 0.000 0.867 79 T HN 0.223 nan 8.240 nan 0.000 0.454 80 Q N 0.344 120.080 119.800 -0.107 0.000 2.020 80 Q HA -0.179 4.162 4.340 0.003 0.000 0.202 80 Q C 2.485 178.433 176.000 -0.088 0.000 0.982 80 Q CA 1.209 56.969 55.803 -0.072 0.000 0.838 80 Q CB -0.033 28.666 28.738 -0.064 0.000 0.899 80 Q HN 0.345 nan 8.270 nan 0.000 0.423 81 Q N -0.262 119.476 119.800 -0.102 0.000 2.096 81 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 81 Q C 1.880 177.724 176.000 -0.261 0.000 0.982 81 Q CA 1.372 57.136 55.803 -0.065 0.000 0.850 81 Q CB -0.555 28.276 28.738 0.156 0.000 0.901 81 Q HN 0.437 nan 8.270 nan 0.000 0.422 82 F N 1.043 120.485 119.950 -0.848 0.000 2.075 82 F HA -0.167 4.362 4.527 0.002 0.000 0.297 82 F C 2.016 177.590 175.800 -0.377 0.000 1.113 82 F CA 1.182 58.568 58.000 -1.024 0.000 1.218 82 F CB -0.361 37.901 39.000 -1.229 0.000 0.984 82 F HN -0.022 nan 8.300 nan 0.000 0.472 83 L N -0.790 120.234 121.223 -0.331 0.000 2.131 83 L HA -0.205 4.137 4.340 0.003 0.000 0.210 83 L C 2.743 179.553 176.870 -0.100 0.000 1.092 83 L CA 1.380 56.103 54.840 -0.195 0.000 0.759 83 L CB -0.914 41.185 42.059 0.067 0.000 0.903 83 L HN 0.230 nan 8.230 nan 0.000 0.435 84 S N -0.411 115.231 115.700 -0.097 0.000 2.356 84 S HA -0.177 4.295 4.470 0.003 0.000 0.223 84 S C 2.173 176.725 174.600 -0.080 0.000 1.032 84 S CA 1.258 59.428 58.200 -0.050 0.000 1.005 84 S CB -0.105 63.080 63.200 -0.025 0.000 0.867 84 S HN 0.456 nan 8.310 nan 0.000 0.449 85 A N 0.840 123.595 122.820 -0.108 0.000 1.892 85 A HA -0.119 4.202 4.320 0.003 0.000 0.218 85 A C 1.992 179.482 177.584 -0.156 0.000 1.188 85 A CA 1.972 53.962 52.037 -0.079 0.000 0.631 85 A CB -1.217 17.799 19.000 0.027 0.000 0.822 85 A HN 0.671 nan 8.150 nan 0.000 0.447 86 F N 0.164 119.832 119.950 -0.469 0.000 2.095 86 F HA -0.188 4.341 4.527 0.003 0.000 0.298 86 F C 2.280 177.899 175.800 -0.301 0.000 1.104 86 F CA 2.229 59.951 58.000 -0.463 0.000 1.232 86 F CB -0.293 38.284 39.000 -0.705 0.000 0.987 86 F HN 0.162 nan 8.300 nan 0.000 0.475 87 M N -0.096 119.367 119.600 -0.228 0.000 2.358 87 M HA -0.090 4.392 4.480 0.003 0.000 0.264 87 M C 2.254 178.397 176.300 -0.262 0.000 1.064 87 M CA 1.336 56.482 55.300 -0.256 0.000 1.093 87 M CB -0.858 31.740 32.600 -0.004 0.000 1.401 87 M HN 0.377 nan 8.290 nan 0.000 0.440 88 G N 0.029 108.702 108.800 -0.211 0.000 2.494 88 G HA2 -0.069 3.892 3.960 0.003 0.000 0.216 88 G HA3 -0.069 3.892 3.960 0.003 0.000 0.216 88 G C 0.754 175.549 174.900 -0.175 0.000 1.140 88 G CA 0.527 45.533 45.100 -0.156 0.000 0.801 88 G HN 0.499 nan 8.290 nan 0.000 0.536 89 T N -1.748 112.659 114.554 -0.245 0.000 2.855 89 T HA 0.090 4.442 4.350 0.003 0.000 0.322 89 T C 1.405 175.993 174.700 -0.185 0.000 1.088 89 T CA -0.017 61.958 62.100 -0.208 0.000 1.104 89 T CB 1.494 70.199 68.868 -0.273 0.000 0.996 89 T HN 0.262 nan 8.240 nan 0.000 0.549 90 R N 0.510 120.964 120.500 -0.078 0.000 2.091 90 R HA -0.060 4.282 4.340 0.003 0.000 0.238 90 R C 2.401 178.761 176.300 0.100 0.000 1.136 90 R CA 1.478 57.594 56.100 0.027 0.000 0.959 90 R CB -0.495 29.856 30.300 0.085 0.000 0.856 90 R HN 0.810 nan 8.270 nan 0.000 0.437 91 L N -0.053 121.152 121.223 -0.031 0.000 1.989 91 L HA -0.098 4.244 4.340 0.003 0.000 0.211 91 L C 2.263 178.883 176.870 -0.417 0.000 1.071 91 L CA 1.998 56.708 54.840 -0.217 0.000 0.749 91 L CB -0.846 41.016 42.059 -0.329 0.000 0.890 91 L HN 0.427 nan 8.230 nan 0.000 0.431 92 G N -0.228 108.202 108.800 -0.615 0.000 2.469 92 G HA2 -0.288 3.674 3.960 0.003 0.000 0.219 92 G HA3 -0.288 3.674 3.960 0.003 0.000 0.219 92 G C 1.524 176.196 174.900 -0.380 0.000 1.150 92 G CA 0.821 45.476 45.100 -0.742 0.000 0.763 92 G HN 0.434 nan 8.290 nan 0.000 0.561 93 R N -0.487 119.855 120.500 -0.262 0.000 2.237 93 R HA -0.017 4.325 4.340 0.003 0.000 0.219 93 R C 1.013 177.136 176.300 -0.296 0.000 1.080 93 R CA 0.925 56.881 56.100 -0.240 0.000 0.995 93 R CB -0.221 29.935 30.300 -0.240 0.000 0.875 93 R HN 0.489 nan 8.270 nan 0.000 0.462 94 H N -0.319 118.656 119.070 -0.158 0.000 2.507 94 H HA 0.302 4.860 4.556 0.003 0.000 0.294 94 H C -0.336 174.858 175.328 -0.223 0.000 1.064 94 H CA -0.085 55.889 56.048 -0.124 0.000 1.138 94 H CB 0.311 30.061 29.762 -0.020 0.000 1.515 94 H HN -0.095 nan 8.280 nan 0.000 0.547 95 L N 0.928 122.069 121.223 -0.136 0.000 2.322 95 L HA 0.354 4.696 4.340 0.003 0.000 0.281 95 L C -0.184 176.699 176.870 0.021 0.000 1.014 95 L CA -0.681 54.094 54.840 -0.107 0.000 0.815 95 L CB 2.006 43.969 42.059 -0.161 0.000 1.247 95 L HN 0.071 nan 8.230 nan 0.000 0.421 96 T N 0.912 115.496 114.554 0.050 0.000 2.727 96 T HA 0.150 4.502 4.350 0.003 0.000 0.298 96 T C 0.327 175.085 174.700 0.097 0.000 0.942 96 T CA -0.510 61.628 62.100 0.063 0.000 0.997 96 T CB 0.793 69.684 68.868 0.039 0.000 0.917 96 T HN 0.652 nan 8.240 nan 0.000 0.487 97 S N 3.185 118.940 115.700 0.092 0.000 2.498 97 S HA 0.412 4.884 4.470 0.003 0.000 0.281 97 S C 1.023 175.522 174.600 -0.168 0.000 1.265 97 S CA -0.555 57.606 58.200 -0.066 0.000 1.071 97 S CB 0.723 63.917 63.200 -0.010 0.000 0.894 97 S HN 0.784 nan 8.310 nan 0.000 0.491 98 G N 3.082 111.705 108.800 -0.294 0.000 3.086 98 G HA2 0.595 4.557 3.960 0.003 0.000 0.159 98 G HA3 0.595 4.557 3.960 0.003 0.000 0.159 98 G C 0.500 175.272 174.900 -0.214 0.000 1.654 98 G CA -0.501 44.482 45.100 -0.194 0.000 1.078 98 G HN 1.096 nan 8.290 nan 0.000 0.558 99 G N -1.301 107.389 108.800 -0.183 0.000 2.539 99 G HA2 0.478 4.439 3.960 0.003 0.000 0.258 99 G HA3 0.478 4.439 3.960 0.003 0.000 0.258 99 G C -1.306 173.470 174.900 -0.206 0.000 1.202 99 G CA -0.102 44.902 45.100 -0.159 0.000 0.851 99 G HN 0.712 nan 8.290 nan 0.000 0.556 100 L N 0.715 121.825 121.223 -0.189 0.000 2.470 100 L HA 0.724 5.065 4.340 0.003 0.000 0.268 100 L C -1.085 175.600 176.870 -0.309 0.000 0.964 100 L CA -0.594 54.105 54.840 -0.236 0.000 0.839 100 L CB 1.692 43.629 42.059 -0.203 0.000 1.276 100 L HN 0.460 nan 8.230 nan 0.000 0.403 101 L N 4.618 125.625 121.223 -0.360 0.000 2.409 101 L HA 0.665 5.007 4.340 0.003 0.000 0.262 101 L C -1.134 175.479 176.870 -0.429 0.000 0.992 101 L CA -0.788 53.838 54.840 -0.356 0.000 0.817 101 L CB 2.369 44.332 42.059 -0.160 0.000 1.350 101 L HN 0.583 nan 8.230 nan 0.000 0.411 102 H N 0.830 119.934 119.070 0.056 0.000 2.768 102 H HA 0.801 5.359 4.556 0.003 0.000 0.371 102 H C -0.519 174.890 175.328 0.135 0.000 1.151 102 H CA -0.841 55.256 56.048 0.082 0.000 1.165 102 H CB 2.449 32.254 29.762 0.072 0.000 1.722 102 H HN 0.744 nan 8.280 nan 0.000 0.543 103 G N 0.182 109.176 108.800 0.324 0.000 2.698 103 G HA2 0.400 4.362 3.960 0.003 0.000 0.293 103 G HA3 0.400 4.362 3.960 0.003 0.000 0.293 103 G C -1.547 173.597 174.900 0.407 0.000 1.437 103 G CA -0.506 44.813 45.100 0.365 0.000 0.852 103 G HN 0.475 nan 8.290 nan 0.000 0.499 104 V N 1.058 121.136 119.914 0.273 0.000 2.472 104 V HA 0.732 4.853 4.120 0.003 0.000 0.290 104 V C 0.654 176.847 176.094 0.165 0.000 1.037 104 V CA -0.075 62.230 62.300 0.008 0.000 0.908 104 V CB 1.457 33.076 31.823 -0.339 0.000 0.985 104 V HN 1.391 nan 8.190 nan 0.000 0.454 105 S N 6.374 122.133 115.700 0.098 0.000 2.528 105 S HA 0.522 4.993 4.470 0.003 0.000 0.277 105 S C -0.451 174.144 174.600 -0.009 0.000 1.297 105 S CA -0.285 57.939 58.200 0.040 0.000 1.052 105 S CB 0.871 64.043 63.200 -0.046 0.000 0.917 105 S HN 0.917 nan 8.310 nan 0.000 0.492 106 K N 1.810 122.211 120.400 0.002 0.000 2.433 106 K HA 0.441 4.763 4.320 0.003 0.000 0.252 106 K C -0.950 175.602 176.600 -0.079 0.000 1.015 106 K CA -0.972 55.239 56.287 -0.127 0.000 0.860 106 K CB 1.440 33.689 32.500 -0.419 0.000 1.359 106 K HN 0.707 nan 8.250 nan 0.000 0.452 107 K N 1.835 122.175 120.400 -0.099 0.000 2.185 107 K HA 0.270 4.592 4.320 0.003 0.000 0.271 107 K C -2.332 174.231 176.600 -0.061 0.000 1.013 107 K CA -1.705 54.544 56.287 -0.062 0.000 0.943 107 K CB 0.358 32.820 32.500 -0.063 0.000 0.998 107 K HN 0.355 nan 8.250 nan 0.000 0.468 108 P HA 0.081 nan 4.420 nan 0.000 0.276 108 P C -0.025 177.222 177.300 -0.089 0.000 1.230 108 P CA -0.244 62.850 63.100 -0.010 0.000 0.776 108 P CB 0.970 32.675 31.700 0.009 0.000 0.888 109 T N 1.001 115.474 114.554 -0.134 0.000 2.937 109 T HA -0.039 4.312 4.350 0.003 0.000 0.260 109 T C 0.702 175.124 174.700 -0.463 0.000 1.051 109 T CA 1.541 63.433 62.100 -0.347 0.000 1.141 109 T CB -0.409 68.142 68.868 -0.528 0.000 0.879 109 T HN 0.410 nan 8.240 nan 0.000 0.459 110 Y N -0.341 119.888 120.300 -0.119 0.000 2.498 110 Y HA 0.335 4.887 4.550 0.003 0.000 0.259 110 Y C 2.166 177.604 175.900 -0.769 0.000 1.086 110 Y CA -0.503 57.421 58.100 -0.292 0.000 1.287 110 Y CB -0.226 38.147 38.460 -0.145 0.000 1.146 110 Y HN -0.066 nan 8.280 nan 0.000 0.523 111 V N 0.258 119.837 119.914 -0.558 0.000 2.490 111 V HA -0.306 3.816 4.120 0.003 0.000 0.250 111 V C 2.471 178.313 176.094 -0.419 0.000 1.061 111 V CA 1.795 63.648 62.300 -0.746 0.000 1.064 111 V CB -1.067 30.640 31.823 -0.193 0.000 0.670 111 V HN 0.464 nan 8.190 nan 0.000 0.461 112 A N 0.534 123.211 122.820 -0.238 0.000 1.933 112 A HA -0.089 4.232 4.320 0.003 0.000 0.218 112 A C 2.206 179.746 177.584 -0.074 0.000 1.175 112 A CA 1.766 53.738 52.037 -0.109 0.000 0.628 112 A CB -0.856 18.096 19.000 -0.079 0.000 0.814 112 A HN 0.569 nan 8.150 nan 0.000 0.444 113 G N -1.675 107.056 108.800 -0.116 0.000 3.124 113 G HA2 0.357 4.319 3.960 0.003 0.000 0.212 113 G HA3 0.357 4.319 3.960 0.003 0.000 0.212 113 G C 0.074 175.075 174.900 0.170 0.000 1.181 113 G CA -0.362 44.744 45.100 0.011 0.000 0.803 113 G HN 0.203 nan 8.290 nan 0.000 0.529 114 F N 0.866 120.861 119.950 0.075 0.000 2.370 114 F HA 0.436 4.964 4.527 0.002 0.000 0.319 114 F C -1.589 174.236 175.800 0.043 0.000 1.129 114 F CA -3.676 54.361 58.000 0.061 0.000 1.109 114 F CB 0.517 39.557 39.000 0.066 0.000 1.262 114 F HN -0.140 nan 8.300 nan 0.000 0.534 115 P HA 0.025 nan 4.420 nan 0.000 0.269 115 P C 0.381 177.752 177.300 0.118 0.000 1.217 115 P CA 0.053 63.227 63.100 0.125 0.000 0.783 115 P CB 0.841 32.581 31.700 0.067 0.000 0.898 116 E N 0.959 121.207 120.200 0.079 0.000 2.072 116 E HA -0.156 4.196 4.350 0.003 0.000 0.191 116 E C 1.962 178.597 176.600 0.057 0.000 0.985 116 E CA 1.918 58.357 56.400 0.065 0.000 0.801 116 E CB -0.610 29.118 29.700 0.046 0.000 0.750 116 E HN 0.495 nan 8.360 nan 0.000 0.452 117 S N -0.080 115.647 115.700 0.044 0.000 2.382 117 S HA -0.228 4.243 4.470 0.003 0.000 0.228 117 S C 2.116 176.737 174.600 0.034 0.000 1.027 117 S CA 1.397 59.615 58.200 0.030 0.000 0.991 117 S CB -0.376 62.834 63.200 0.016 0.000 0.823 117 S HN 0.320 nan 8.310 nan 0.000 0.469 118 M N 1.019 120.646 119.600 0.044 0.000 2.319 118 M HA 0.028 4.510 4.480 0.003 0.000 0.265 118 M C 1.827 178.187 176.300 0.101 0.000 1.068 118 M CA 1.252 56.578 55.300 0.044 0.000 1.118 118 M CB -0.117 32.487 32.600 0.007 0.000 1.395 118 M HN 0.226 nan 8.290 nan 0.000 0.435 119 K N -0.781 119.693 120.400 0.122 0.000 2.103 119 K HA -0.060 4.262 4.320 0.003 0.000 0.204 119 K C 1.713 178.361 176.600 0.080 0.000 1.052 119 K CA 1.836 58.196 56.287 0.122 0.000 0.945 119 K CB -0.260 32.304 32.500 0.106 0.000 0.722 119 K HN 0.336 nan 8.250 nan 0.000 0.443 120 T N 1.401 115.990 114.554 0.059 0.000 2.684 120 T HA -0.172 4.179 4.350 0.003 0.000 0.267 120 T C 1.595 176.320 174.700 0.041 0.000 1.036 120 T CA 1.607 63.732 62.100 0.043 0.000 1.148 120 T CB -0.253 68.634 68.868 0.031 0.000 0.863 120 T HN 0.311 nan 8.240 nan 0.000 0.436 121 E N 0.901 121.124 120.200 0.038 0.000 2.077 121 E HA -0.036 4.315 4.350 0.003 0.000 0.193 121 E C 2.183 178.810 176.600 0.044 0.000 0.989 121 E CA 0.815 57.233 56.400 0.031 0.000 0.800 121 E CB -0.385 29.324 29.700 0.016 0.000 0.746 121 E HN 0.387 nan 8.360 nan 0.000 0.452 122 L N 0.811 122.073 121.223 0.064 0.000 2.191 122 L HA -0.218 4.123 4.340 0.003 0.000 0.212 122 L C 2.223 179.135 176.870 0.070 0.000 1.103 122 L CA 1.063 55.951 54.840 0.081 0.000 0.769 122 L CB -0.239 41.892 42.059 0.120 0.000 0.908 122 L HN 0.168 nan 8.230 nan 0.000 0.438 123 Q N -0.902 118.934 119.800 0.059 0.000 2.472 123 Q HA 0.011 4.352 4.340 0.003 0.000 0.208 123 Q C 0.543 176.568 176.000 0.043 0.000 0.958 123 Q CA -0.019 55.813 55.803 0.049 0.000 0.932 123 Q CB 0.354 29.117 28.738 0.042 0.000 1.007 123 Q HN 0.228 nan 8.270 nan 0.000 0.508 124 V N 2.079 122.019 119.914 0.043 0.000 2.637 124 V HA 0.015 4.137 4.120 0.003 0.000 0.296 124 V C -0.074 176.047 176.094 0.044 0.000 1.046 124 V CA -0.252 62.071 62.300 0.037 0.000 1.066 124 V CB 1.047 32.889 31.823 0.030 0.000 0.968 124 V HN 0.226 nan 8.190 nan 0.000 0.483 125 N N 4.488 123.212 118.700 0.040 0.000 2.422 125 N HA 0.418 5.159 4.740 0.003 0.000 0.264 125 N C 0.452 175.992 175.510 0.050 0.000 1.063 125 N CA 0.632 53.710 53.050 0.046 0.000 0.959 125 N CB 1.716 40.227 38.487 0.039 0.000 1.087 125 N HN 0.787 nan 8.380 nan 0.000 0.483 126 G N 1.363 110.201 108.800 0.063 0.000 3.226 126 G HA2 -0.023 3.938 3.960 0.003 0.000 0.190 126 G HA3 -0.023 3.938 3.960 0.003 0.000 0.190 126 G C -0.154 174.789 174.900 0.072 0.000 1.988 126 G CA -0.092 45.051 45.100 0.071 0.000 0.859 126 G HN 0.489 nan 8.290 nan 0.000 0.631 127 E N 1.381 121.633 120.200 0.088 0.000 2.104 127 E HA 0.264 4.615 4.350 0.003 0.000 0.278 127 E C -0.778 175.869 176.600 0.078 0.000 1.127 127 E CA -0.029 56.422 56.400 0.086 0.000 0.897 127 E CB 0.346 30.108 29.700 0.104 0.000 1.043 127 E HN 0.088 nan 8.360 nan 0.000 0.410 128 S N 3.210 118.949 115.700 0.064 0.000 2.468 128 S HA 0.475 4.946 4.470 0.003 0.000 0.190 128 S C -0.077 174.553 174.600 0.050 0.000 1.445 128 S CA -0.563 57.671 58.200 0.056 0.000 1.084 128 S CB 1.040 64.267 63.200 0.045 0.000 1.175 128 S HN 0.515 nan 8.310 nan 0.000 0.484 129 G N 1.222 110.055 108.800 0.054 0.000 2.638 129 G HA2 0.567 4.529 3.960 0.003 0.000 0.302 129 G HA3 0.567 4.529 3.960 0.003 0.000 0.302 129 G C -0.418 174.504 174.900 0.037 0.000 1.365 129 G CA -0.736 44.389 45.100 0.042 0.000 0.987 129 G HN 0.470 nan 8.290 nan 0.000 0.495 130 S N 0.619 116.333 115.700 0.022 0.000 2.601 130 S HA 0.449 4.921 4.470 0.003 0.000 0.271 130 S C 0.761 175.357 174.600 -0.007 0.000 1.305 130 S CA -0.389 57.818 58.200 0.012 0.000 1.022 130 S CB 0.913 64.117 63.200 0.006 0.000 0.940 130 S HN 0.856 nan 8.310 nan 0.000 0.525 131 R N -0.160 120.329 120.500 -0.017 0.000 3.322 131 R HA -0.112 4.230 4.340 0.003 0.000 0.253 131 R C -2.268 173.978 176.300 -0.090 0.000 0.987 131 R CA 0.706 56.776 56.100 -0.050 0.000 0.666 131 R CB -1.928 28.337 30.300 -0.058 0.000 1.072 131 R HN 0.680 nan 8.270 nan 0.000 0.447 132 P HA 0.054 nan 4.420 nan 0.000 0.279 132 P C -0.392 176.864 177.300 -0.073 0.000 1.276 132 P CA -0.415 62.656 63.100 -0.049 0.000 0.801 132 P CB 0.477 32.208 31.700 0.050 0.000 1.127 133 Y N -0.459 119.860 120.300 0.031 0.000 2.397 133 Y HA 0.400 4.952 4.550 0.003 0.000 0.335 133 Y C 1.052 176.942 175.900 -0.016 0.000 1.213 133 Y CA 0.298 58.403 58.100 0.009 0.000 1.391 133 Y CB 0.284 38.718 38.460 -0.044 0.000 1.293 133 Y HN 0.391 nan 8.280 nan 0.000 0.557 134 A N 3.517 126.437 122.820 0.166 0.000 2.371 134 A HA 0.816 5.138 4.320 0.003 0.000 0.311 134 A C -1.327 176.200 177.584 -0.095 0.000 1.068 134 A CA -0.630 51.420 52.037 0.023 0.000 0.744 134 A CB 0.612 19.743 19.000 0.218 0.000 1.239 134 A HN 0.635 nan 8.150 nan 0.000 0.435 135 I N 1.468 121.909 120.570 -0.215 0.000 2.545 135 I HA 0.524 4.696 4.170 0.003 0.000 0.292 135 I C -0.627 175.478 176.117 -0.020 0.000 1.040 135 I CA -0.695 60.499 61.300 -0.177 0.000 1.068 135 I CB 2.298 40.024 38.000 -0.456 0.000 1.251 135 I HN 0.289 nan 8.210 nan 0.000 0.424 136 V N 6.869 126.762 119.914 -0.035 0.000 2.444 136 V HA 0.512 4.634 4.120 0.003 0.000 0.294 136 V C -0.416 175.631 176.094 -0.079 0.000 1.022 136 V CA -0.400 61.851 62.300 -0.080 0.000 0.850 136 V CB 1.747 33.408 31.823 -0.270 0.000 0.992 136 V HN 0.469 nan 8.190 nan 0.000 0.426 137 I N 7.702 128.252 120.570 -0.033 0.000 2.411 137 I HA 0.415 4.587 4.170 0.003 0.000 0.284 137 I C -2.527 173.505 176.117 -0.143 0.000 1.012 137 I CA -1.921 59.300 61.300 -0.132 0.000 1.119 137 I CB 2.274 40.137 38.000 -0.229 0.000 1.261 137 I HN 0.435 nan 8.210 nan 0.000 0.448 138 P HA 0.409 nan 4.420 nan 0.000 0.274 138 P C -0.718 176.549 177.300 -0.054 0.000 1.231 138 P CA -0.163 62.885 63.100 -0.087 0.000 0.790 138 P CB 0.998 32.647 31.700 -0.084 0.000 0.951 139 I N 1.325 121.920 120.570 0.042 0.000 2.656 139 I HA 0.390 4.562 4.170 0.003 0.000 0.292 139 I C -0.179 176.015 176.117 0.128 0.000 1.144 139 I CA -0.743 60.622 61.300 0.108 0.000 1.038 139 I CB 2.522 40.637 38.000 0.191 0.000 1.244 139 I HN 0.160 nan 8.210 nan 0.000 0.420 140 K N 5.571 126.032 120.400 0.101 0.000 2.426 140 K HA 0.459 4.781 4.320 0.003 0.000 0.254 140 K C -0.940 175.706 176.600 0.076 0.000 0.936 140 K CA -0.829 55.515 56.287 0.094 0.000 0.801 140 K CB 1.500 34.042 32.500 0.069 0.000 1.139 140 K HN 0.343 nan 8.250 nan 0.000 0.424 141 K N 2.042 122.508 120.400 0.109 0.000 2.126 141 K HA 0.112 4.434 4.320 0.003 0.000 0.257 141 K C -0.179 176.464 176.600 0.072 0.000 1.007 141 K CA -0.365 55.893 56.287 -0.049 0.000 0.928 141 K CB 0.833 33.139 32.500 -0.323 0.000 1.013 141 K HN 0.785 nan 8.250 nan 0.000 0.473 142 D N -0.735 119.687 120.400 0.037 0.000 2.423 142 D HA 0.196 4.838 4.640 0.003 0.000 0.255 142 D C 0.833 177.248 176.300 0.192 0.000 1.174 142 D CA -0.462 53.613 54.000 0.126 0.000 1.008 142 D CB 0.405 41.272 40.800 0.110 0.000 1.101 142 D HN 0.330 nan 8.370 nan 0.000 0.516 143 A N 0.241 123.195 122.820 0.224 0.000 1.908 143 A HA -0.227 4.095 4.320 0.003 0.000 0.218 143 A C 1.905 179.623 177.584 0.223 0.000 1.181 143 A CA 1.777 53.980 52.037 0.276 0.000 0.627 143 A CB -0.941 18.174 19.000 0.193 0.000 0.818 143 A HN 0.639 nan 8.150 nan 0.000 0.445 144 E N -0.818 119.498 120.200 0.194 0.000 2.097 144 E HA -0.222 4.130 4.350 0.003 0.000 0.196 144 E C 1.698 178.341 176.600 0.071 0.000 1.000 144 E CA 1.293 57.807 56.400 0.191 0.000 0.804 144 E CB -0.359 29.520 29.700 0.298 0.000 0.740 144 E HN 0.823 nan 8.360 nan 0.000 0.454 145 W N -0.072 121.060 121.300 -0.280 0.000 2.338 145 W HA -0.234 4.425 4.660 -0.002 0.000 0.304 145 W C 1.093 177.314 176.519 -0.497 0.000 1.212 145 W CA 1.342 58.267 57.345 -0.700 0.000 1.264 145 W CB -0.486 28.433 29.460 -0.902 0.000 1.142 145 W HN 0.197 nan 8.180 nan 0.000 0.512 146 W N 0.308 121.657 121.300 0.083 0.000 2.436 146 W HA 0.006 4.668 4.660 0.003 0.000 0.284 146 W C 2.720 179.196 176.519 -0.071 0.000 1.225 146 W CA 1.301 58.641 57.345 -0.008 0.000 1.271 146 W CB -1.008 28.510 29.460 0.096 0.000 1.114 146 W HN -0.125 nan 8.180 nan 0.000 0.559 147 A N 0.523 123.417 122.820 0.123 0.000 2.019 147 A HA -0.031 4.290 4.320 0.003 0.000 0.219 147 A C 1.090 178.658 177.584 -0.028 0.000 1.164 147 A CA 0.572 52.645 52.037 0.060 0.000 0.644 147 A CB -0.944 18.098 19.000 0.069 0.000 0.805 147 A HN 0.147 nan 8.150 nan 0.000 0.449 148 L N 1.237 122.375 121.223 -0.141 0.000 2.499 148 L HA 0.095 4.437 4.340 0.003 0.000 0.281 148 L C 0.467 177.247 176.870 -0.151 0.000 1.234 148 L CA -0.397 54.325 54.840 -0.196 0.000 0.839 148 L CB 0.170 41.988 42.059 -0.402 0.000 1.104 148 L HN 0.527 nan 8.230 nan 0.000 0.500 149 D N 0.562 120.898 120.400 -0.106 0.000 2.383 149 D HA 0.036 4.678 4.640 0.003 0.000 0.248 149 D C 0.577 176.834 176.300 -0.070 0.000 1.170 149 D CA -0.582 53.381 54.000 -0.062 0.000 0.977 149 D CB 0.692 41.473 40.800 -0.032 0.000 1.120 149 D HN 0.423 nan 8.370 nan 0.000 0.481 150 Q N -0.187 119.605 119.800 -0.013 0.000 2.112 150 Q HA -0.247 4.094 4.340 0.003 0.000 0.206 150 Q C 1.812 177.842 176.000 0.050 0.000 0.987 150 Q CA 2.197 58.025 55.803 0.042 0.000 0.858 150 Q CB -0.244 28.522 28.738 0.047 0.000 0.905 150 Q HN 0.745 nan 8.270 nan 0.000 0.420 151 E N -1.236 118.976 120.200 0.019 0.000 2.110 151 E HA -0.198 4.154 4.350 0.003 0.000 0.193 151 E C 1.719 178.315 176.600 -0.007 0.000 0.988 151 E CA 0.955 57.370 56.400 0.024 0.000 0.804 151 E CB -0.199 29.510 29.700 0.016 0.000 0.745 151 E HN 0.451 nan 8.360 nan 0.000 0.458 152 A N 1.225 124.010 122.820 -0.057 0.000 1.877 152 A HA -0.159 4.163 4.320 0.003 0.000 0.216 152 A C 2.189 179.665 177.584 -0.179 0.000 1.186 152 A CA 1.401 53.378 52.037 -0.100 0.000 0.620 152 A CB -0.429 18.495 19.000 -0.127 0.000 0.822 152 A HN 0.154 nan 8.150 nan 0.000 0.443 153 R N -1.008 119.316 120.500 -0.295 0.000 2.075 153 R HA -0.079 4.262 4.340 0.003 0.000 0.232 153 R C 2.291 178.337 176.300 -0.424 0.000 1.126 153 R CA 1.767 57.547 56.100 -0.534 0.000 0.963 153 R CB -0.617 29.307 30.300 -0.626 0.000 0.858 153 R HN 0.566 nan 8.270 nan 0.000 0.435 154 T N 0.854 115.327 114.554 -0.136 0.000 2.746 154 T HA -0.155 4.196 4.350 0.003 0.000 0.267 154 T C 1.922 176.681 174.700 0.098 0.000 1.039 154 T CA 1.396 63.520 62.100 0.040 0.000 1.142 154 T CB -0.254 68.761 68.868 0.244 0.000 0.866 154 T HN 0.359 nan 8.240 nan 0.000 0.444 155 A N 1.322 124.168 122.820 0.044 0.000 1.883 155 A HA -0.024 4.298 4.320 0.003 0.000 0.217 155 A C 2.323 179.923 177.584 0.027 0.000 1.186 155 A CA 1.319 53.382 52.037 0.043 0.000 0.624 155 A CB -0.899 18.113 19.000 0.019 0.000 0.822 155 A HN 0.479 nan 8.150 nan 0.000 0.444 156 L N -1.298 119.931 121.223 0.009 0.000 2.093 156 L HA -0.176 4.166 4.340 0.003 0.000 0.208 156 L C 2.699 179.624 176.870 0.093 0.000 1.085 156 L CA 0.914 55.798 54.840 0.074 0.000 0.755 156 L CB -0.428 41.733 42.059 0.171 0.000 0.904 156 L HN 0.304 nan 8.230 nan 0.000 0.435 157 M N -0.745 118.887 119.600 0.053 0.000 2.229 157 M HA -0.197 4.284 4.480 0.003 0.000 0.264 157 M C 2.188 178.575 176.300 0.146 0.000 1.063 157 M CA 1.424 56.804 55.300 0.134 0.000 1.114 157 M CB -1.035 31.556 32.600 -0.015 0.000 1.387 157 M HN 0.318 nan 8.290 nan 0.000 0.420 158 Q N 0.185 119.972 119.800 -0.022 0.000 2.084 158 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 158 Q C 1.988 177.812 176.000 -0.294 0.000 0.978 158 Q CA 1.725 57.194 55.803 -0.557 0.000 0.844 158 Q CB 0.017 28.525 28.738 -0.383 0.000 0.898 158 Q HN 0.607 nan 8.270 nan 0.000 0.426 159 E N -0.768 119.372 120.200 -0.101 0.000 2.077 159 E HA -0.284 4.068 4.350 0.003 0.000 0.193 159 E C 1.884 178.471 176.600 -0.022 0.000 0.989 159 E CA 1.334 57.702 56.400 -0.054 0.000 0.800 159 E CB -0.167 29.532 29.700 -0.001 0.000 0.746 159 E HN 0.469 nan 8.360 nan 0.000 0.452 160 H N 0.101 119.133 119.070 -0.063 0.000 2.265 160 H HA -0.112 4.446 4.556 0.003 0.000 0.295 160 H C 1.998 177.302 175.328 -0.041 0.000 1.084 160 H CA 2.729 58.755 56.048 -0.036 0.000 1.261 160 H CB -0.616 29.144 29.762 -0.004 0.000 1.360 160 H HN 0.067 nan 8.280 nan 0.000 0.487 161 T N -0.035 114.396 114.554 -0.206 0.000 2.746 161 T HA -0.213 4.139 4.350 0.003 0.000 0.267 161 T C 1.950 176.525 174.700 -0.208 0.000 1.039 161 T CA 1.592 63.544 62.100 -0.248 0.000 1.142 161 T CB -0.324 68.422 68.868 -0.203 0.000 0.866 161 T HN 0.365 nan 8.240 nan 0.000 0.444 162 Q N 1.406 121.084 119.800 -0.203 0.000 2.061 162 Q HA -0.016 4.325 4.340 0.003 0.000 0.204 162 Q C 2.313 178.252 176.000 -0.102 0.000 0.984 162 Q CA 1.981 57.697 55.803 -0.145 0.000 0.846 162 Q CB -0.727 27.929 28.738 -0.137 0.000 0.902 162 Q HN 0.491 nan 8.270 nan 0.000 0.421 163 A N -0.133 122.628 122.820 -0.099 0.000 1.978 163 A HA -0.027 4.295 4.320 0.003 0.000 0.220 163 A C 2.145 179.720 177.584 -0.015 0.000 1.170 163 A CA 1.876 53.876 52.037 -0.061 0.000 0.636 163 A CB -0.854 18.105 19.000 -0.067 0.000 0.810 163 A HN 0.530 nan 8.150 nan 0.000 0.448 164 A N -1.202 121.574 122.820 -0.073 0.000 2.169 164 A HA 0.383 4.705 4.320 0.003 0.000 0.210 164 A C 1.942 179.570 177.584 0.074 0.000 1.168 164 A CA 0.381 52.420 52.037 0.004 0.000 0.813 164 A CB -0.325 18.575 19.000 -0.165 0.000 0.861 164 A HN 0.398 nan 8.150 nan 0.000 0.481 165 L N 0.262 121.481 121.223 -0.005 0.000 2.013 165 L HA -0.139 4.203 4.340 0.003 0.000 0.212 165 L C -0.486 176.371 176.870 -0.022 0.000 1.073 165 L CA 1.728 56.564 54.840 -0.006 0.000 0.753 165 L CB -1.195 40.843 42.059 -0.035 0.000 0.890 165 L HN 0.235 nan 8.230 nan 0.000 0.432 166 P HA -0.221 nan 4.420 nan 0.000 0.218 166 P C 0.884 178.003 177.300 -0.302 0.000 1.146 166 P CA 1.707 64.656 63.100 -0.252 0.000 0.820 166 P CB -0.148 31.292 31.700 -0.434 0.000 0.778 167 Y N -1.613 118.673 120.300 -0.023 0.000 2.511 167 Y HA 0.122 4.673 4.550 0.003 0.000 0.279 167 Y C 2.305 178.227 175.900 0.036 0.000 1.157 167 Y CA 0.020 58.119 58.100 -0.002 0.000 1.300 167 Y CB -0.876 37.567 38.460 -0.027 0.000 1.052 167 Y HN -0.140 nan 8.280 nan 0.000 0.529 168 L N -0.093 121.212 121.223 0.137 0.000 2.187 168 L HA -0.259 4.083 4.340 0.003 0.000 0.213 168 L C 2.234 179.163 176.870 0.097 0.000 1.100 168 L CA 1.378 56.290 54.840 0.120 0.000 0.765 168 L CB -0.276 41.834 42.059 0.085 0.000 0.904 168 L HN 0.242 nan 8.230 nan 0.000 0.437 169 K N -0.478 119.959 120.400 0.063 0.000 2.032 169 K HA -0.185 4.137 4.320 0.003 0.000 0.209 169 K C 1.831 178.479 176.600 0.079 0.000 1.048 169 K CA 2.102 58.420 56.287 0.051 0.000 0.927 169 K CB -0.206 32.303 32.500 0.016 0.000 0.712 169 K HN 0.436 nan 8.250 nan 0.000 0.441 170 T N -2.750 111.868 114.554 0.108 0.000 3.054 170 T HA 0.201 4.552 4.350 0.003 0.000 0.255 170 T C 0.287 175.083 174.700 0.161 0.000 1.035 170 T CA -0.441 61.735 62.100 0.126 0.000 0.941 170 T CB 0.482 69.428 68.868 0.130 0.000 1.026 170 T HN -0.199 nan 8.240 nan 0.000 0.533 171 V N 1.669 121.697 119.914 0.190 0.000 2.483 171 V HA 0.498 4.619 4.120 0.003 0.000 0.297 171 V C -0.349 175.881 176.094 0.227 0.000 1.027 171 V CA -1.295 61.143 62.300 0.230 0.000 0.855 171 V CB 1.894 33.895 31.823 0.297 0.000 0.995 171 V HN 0.342 nan 8.190 nan 0.000 0.424 172 K N 5.088 125.609 120.400 0.201 0.000 2.098 172 K HA 0.657 4.979 4.320 0.003 0.000 0.261 172 K C -0.385 176.330 176.600 0.192 0.000 0.987 172 K CA -0.631 55.761 56.287 0.175 0.000 0.916 172 K CB 1.151 33.734 32.500 0.139 0.000 1.039 172 K HN 0.786 nan 8.250 nan 0.000 0.455 173 K N 2.270 122.751 120.400 0.136 0.000 2.508 173 K HA 0.450 4.771 4.320 0.003 0.000 0.260 173 K C -1.738 174.865 176.600 0.005 0.000 0.949 173 K CA -1.009 55.279 56.287 0.002 0.000 0.834 173 K CB 2.069 34.636 32.500 0.112 0.000 1.365 173 K HN 0.534 nan 8.250 nan 0.000 0.437 174 K N 2.125 122.481 120.400 -0.072 0.000 2.557 174 K HA 0.376 4.698 4.320 0.003 0.000 0.261 174 K C -2.179 174.351 176.600 -0.116 0.000 0.932 174 K CA -0.857 55.412 56.287 -0.031 0.000 0.829 174 K CB 1.822 34.384 32.500 0.102 0.000 1.358 174 K HN 0.557 nan 8.250 nan 0.000 0.430 175 L N 3.920 125.023 121.223 -0.201 0.000 2.362 175 L HA 0.553 4.894 4.340 0.003 0.000 0.275 175 L C -1.923 174.813 176.870 -0.224 0.000 0.998 175 L CA -0.248 54.511 54.840 -0.135 0.000 0.820 175 L CB 1.167 43.164 42.059 -0.103 0.000 1.270 175 L HN 0.584 nan 8.230 nan 0.000 0.415 176 Y N 3.155 123.508 120.300 0.088 0.000 2.393 176 Y HA 0.469 5.020 4.550 0.002 0.000 0.341 176 Y C -0.180 175.812 175.900 0.154 0.000 0.988 176 Y CA -0.629 57.577 58.100 0.177 0.000 1.078 176 Y CB 1.584 40.175 38.460 0.218 0.000 1.203 176 Y HN 0.463 nan 8.280 nan 0.000 0.453 177 H N 1.691 120.971 119.070 0.350 0.000 2.761 177 H HA 0.126 4.684 4.556 0.003 0.000 0.284 177 H C 0.207 175.636 175.328 0.167 0.000 1.105 177 H CA -0.019 56.200 56.048 0.284 0.000 1.352 177 H CB 1.814 31.714 29.762 0.230 0.000 1.423 177 H HN 0.687 nan 8.280 nan 0.000 0.464 178 S N 2.454 118.234 115.700 0.134 0.000 2.502 178 S HA 0.000 4.472 4.470 0.003 0.000 0.215 178 S C 0.578 175.196 174.600 0.030 0.000 1.009 178 S CA -0.225 58.035 58.200 0.099 0.000 0.908 178 S CB 0.341 63.578 63.200 0.060 0.000 0.801 178 S HN 0.568 nan 8.310 nan 0.000 0.505 179 T N 1.864 116.383 114.554 -0.058 0.000 2.905 179 T HA 0.375 4.726 4.350 0.003 0.000 0.299 179 T C 1.315 176.001 174.700 -0.022 0.000 1.024 179 T CA 1.004 63.056 62.100 -0.080 0.000 1.151 179 T CB 0.363 69.133 68.868 -0.162 0.000 0.987 179 T HN 0.667 nan 8.240 nan 0.000 0.535 180 G N 2.213 111.000 108.800 -0.023 0.000 2.234 180 G HA2 -0.253 3.708 3.960 0.003 0.000 0.260 180 G HA3 -0.253 3.708 3.960 0.003 0.000 0.260 180 G C 0.715 175.631 174.900 0.026 0.000 0.987 180 G CA 0.341 45.438 45.100 -0.005 0.000 0.625 180 G HN 0.668 nan 8.290 nan 0.000 0.532 181 L N 0.396 121.654 121.223 0.059 0.000 2.590 181 L HA 0.406 4.748 4.340 0.003 0.000 0.227 181 L C 1.049 177.995 176.870 0.127 0.000 1.099 181 L CA 0.782 55.682 54.840 0.101 0.000 0.872 181 L CB 0.068 42.227 42.059 0.167 0.000 1.088 181 L HN 0.559 nan 8.230 nan 0.000 0.479 182 D N -3.825 116.617 120.400 0.071 0.000 3.435 182 D HA 0.041 4.683 4.640 0.003 0.000 0.352 182 D C -0.471 175.835 176.300 0.010 0.000 1.460 182 D CA -0.576 53.448 54.000 0.040 0.000 0.935 182 D CB 0.084 40.899 40.800 0.025 0.000 1.468 182 D HN -0.309 nan 8.370 nan 0.000 0.573 183 D N -0.444 119.954 120.400 -0.004 0.000 2.358 183 D HA 0.250 4.892 4.640 0.003 0.000 0.224 183 D C 0.036 176.332 176.300 -0.007 0.000 1.123 183 D CA 0.258 54.255 54.000 -0.006 0.000 0.833 183 D CB 0.765 41.560 40.800 -0.008 0.000 0.946 183 D HN 0.367 nan 8.370 nan 0.000 0.505 184 V N -3.157 116.749 119.914 -0.014 0.000 3.102 184 V HA 0.439 4.560 4.120 0.003 0.000 0.312 184 V C 0.431 176.488 176.094 -0.062 0.000 1.135 184 V CA -0.765 61.525 62.300 -0.017 0.000 1.022 184 V CB 2.886 34.702 31.823 -0.011 0.000 1.056 184 V HN -0.311 nan 8.190 nan 0.000 0.436 185 D N 0.640 120.969 120.400 -0.118 0.000 2.216 185 D HA 0.219 4.860 4.640 0.003 0.000 0.208 185 D C -0.166 175.701 176.300 -0.722 0.000 0.960 185 D CA 1.720 55.474 54.000 -0.410 0.000 0.861 185 D CB 0.326 40.861 40.800 -0.442 0.000 0.985 185 D HN 0.530 nan 8.370 nan 0.000 0.493 186 F N -0.149 119.845 119.950 0.073 0.000 2.599 186 F HA 0.474 5.002 4.527 0.001 0.000 0.311 186 F C -0.192 175.612 175.800 0.007 0.000 1.076 186 F CA -1.060 56.956 58.000 0.027 0.000 0.937 186 F CB 1.732 40.721 39.000 -0.019 0.000 1.282 186 F HN -0.366 nan 8.300 nan 0.000 0.460 187 I N 1.497 122.198 120.570 0.219 0.000 2.389 187 I HA 0.419 4.590 4.170 0.003 0.000 0.288 187 I C -0.438 175.749 176.117 0.116 0.000 0.999 187 I CA -0.696 60.635 61.300 0.052 0.000 1.129 187 I CB 1.945 39.874 38.000 -0.119 0.000 1.288 187 I HN 0.649 nan 8.210 nan 0.000 0.444 188 T N 2.519 117.087 114.554 0.023 0.000 2.829 188 T HA 0.556 4.907 4.350 0.003 0.000 0.282 188 T C -0.943 173.689 174.700 -0.113 0.000 0.990 188 T CA -0.637 61.448 62.100 -0.024 0.000 1.028 188 T CB 1.668 70.609 68.868 0.123 0.000 0.951 188 T HN 0.476 nan 8.240 nan 0.000 0.460 189 Y N 2.467 122.477 120.300 -0.485 0.000 2.442 189 Y HA 0.676 5.227 4.550 0.002 0.000 0.344 189 Y C -2.247 173.273 175.900 -0.633 0.000 0.976 189 Y CA -2.020 55.897 58.100 -0.305 0.000 1.040 189 Y CB 1.621 40.168 38.460 0.145 0.000 1.228 189 Y HN 0.757 nan 8.280 nan 0.000 0.451 190 F N 2.842 122.421 119.950 -0.618 0.000 2.591 190 F HA 0.526 5.054 4.527 0.002 0.000 0.309 190 F C -0.824 174.617 175.800 -0.598 0.000 1.098 190 F CA -0.921 56.807 58.000 -0.453 0.000 0.937 190 F CB 2.344 41.204 39.000 -0.233 0.000 1.250 190 F HN 0.393 nan 8.300 nan 0.000 0.447 191 E N 0.627 120.749 120.200 -0.129 0.000 2.222 191 E HA 0.659 5.011 4.350 0.003 0.000 0.267 191 E C -1.070 175.566 176.600 0.059 0.000 0.884 191 E CA -0.895 55.480 56.400 -0.041 0.000 0.764 191 E CB 2.687 32.410 29.700 0.040 0.000 1.169 191 E HN 0.524 nan 8.360 nan 0.000 0.413 192 T N 1.073 115.673 114.554 0.077 0.000 2.942 192 T HA 0.124 4.476 4.350 0.003 0.000 0.327 192 T C -0.240 174.575 174.700 0.191 0.000 1.360 192 T CA -0.543 61.633 62.100 0.127 0.000 1.055 192 T CB 1.283 70.222 68.868 0.119 0.000 1.261 192 T HN 0.388 nan 8.240 nan 0.000 0.485 193 E N 2.037 122.339 120.200 0.171 0.000 2.385 193 E HA 0.116 4.468 4.350 0.003 0.000 0.194 193 E C 0.373 177.121 176.600 0.247 0.000 1.013 193 E CA 0.341 56.856 56.400 0.192 0.000 0.866 193 E CB 0.389 30.156 29.700 0.111 0.000 0.832 193 E HN 0.300 nan 8.360 nan 0.000 0.500 194 R N 1.027 121.639 120.500 0.188 0.000 2.335 194 R HA 0.301 4.643 4.340 0.003 0.000 0.302 194 R C 1.244 177.607 176.300 0.105 0.000 1.147 194 R CA -0.089 56.096 56.100 0.142 0.000 1.111 194 R CB 0.497 30.872 30.300 0.125 0.000 1.122 194 R HN -0.021 nan 8.270 nan 0.000 0.557 195 L N 1.048 122.271 121.223 0.001 0.000 2.079 195 L HA -0.206 4.135 4.340 0.003 0.000 0.210 195 L C 1.993 178.891 176.870 0.046 0.000 1.081 195 L CA 1.545 56.343 54.840 -0.070 0.000 0.752 195 L CB -0.059 41.802 42.059 -0.330 0.000 0.896 195 L HN 0.676 nan 8.230 nan 0.000 0.433 196 E N -0.014 120.209 120.200 0.037 0.000 2.153 196 E HA -0.229 4.122 4.350 0.003 0.000 0.194 196 E C 1.570 178.240 176.600 0.116 0.000 0.988 196 E CA 1.130 57.574 56.400 0.074 0.000 0.811 196 E CB 0.201 29.930 29.700 0.050 0.000 0.746 196 E HN 0.416 nan 8.360 nan 0.000 0.466 197 D N -0.165 120.311 120.400 0.126 0.000 2.117 197 D HA -0.161 4.481 4.640 0.003 0.000 0.198 197 D C 1.513 177.814 176.300 0.002 0.000 0.982 197 D CA 0.706 54.799 54.000 0.156 0.000 0.828 197 D CB -0.369 40.569 40.800 0.230 0.000 0.967 197 D HN 0.194 nan 8.370 nan 0.000 0.464 198 F N 0.958 120.853 119.950 -0.092 0.000 2.171 198 F HA -0.213 4.316 4.527 0.003 0.000 0.300 198 F C 2.373 178.033 175.800 -0.233 0.000 1.090 198 F CA 1.591 59.467 58.000 -0.206 0.000 1.293 198 F CB -0.357 38.538 39.000 -0.176 0.000 1.013 198 F HN 0.037 nan 8.300 nan 0.000 0.486 199 H N 0.398 119.352 119.070 -0.194 0.000 2.319 199 H HA -0.169 4.389 4.556 0.003 0.000 0.299 199 H C 2.020 177.137 175.328 -0.352 0.000 1.092 199 H CA 2.447 58.347 56.048 -0.248 0.000 1.302 199 H CB -0.626 29.069 29.762 -0.112 0.000 1.373 199 H HN 0.162 nan 8.280 nan 0.000 0.497 200 N N 0.213 118.652 118.700 -0.435 0.000 2.223 200 N HA -0.119 4.622 4.740 0.003 0.000 0.185 200 N C 2.038 177.061 175.510 -0.811 0.000 1.016 200 N CA 1.049 53.802 53.050 -0.496 0.000 0.863 200 N CB -0.440 37.977 38.487 -0.116 0.000 0.983 200 N HN 0.380 nan 8.380 nan 0.000 0.429 201 L N 0.880 121.391 121.223 -1.187 0.000 1.994 201 L HA -0.058 4.284 4.340 0.003 0.000 0.208 201 L C 1.938 178.337 176.870 -0.785 0.000 1.071 201 L CA 1.428 55.492 54.840 -1.292 0.000 0.745 201 L CB -0.795 40.588 42.059 -1.126 0.000 0.892 201 L HN -0.108 nan 8.230 nan 0.000 0.431 202 V N 0.310 119.736 119.914 -0.813 0.000 2.392 202 V HA -0.237 3.885 4.120 0.003 0.000 0.249 202 V C 2.894 178.685 176.094 -0.505 0.000 1.059 202 V CA 1.772 63.724 62.300 -0.581 0.000 1.051 202 V CB -0.960 30.550 31.823 -0.521 0.000 0.658 202 V HN 0.473 nan 8.190 nan 0.000 0.455 203 R N 0.307 120.470 120.500 -0.563 0.000 2.073 203 R HA -0.095 4.247 4.340 0.003 0.000 0.234 203 R C 2.406 178.471 176.300 -0.391 0.000 1.134 203 R CA 1.768 57.576 56.100 -0.486 0.000 0.952 203 R CB -0.887 29.105 30.300 -0.514 0.000 0.850 203 R HN 0.500 nan 8.270 nan 0.000 0.433 204 A N 0.995 123.607 122.820 -0.346 0.000 1.917 204 A HA -0.163 4.159 4.320 0.003 0.000 0.219 204 A C 2.405 179.852 177.584 -0.229 0.000 1.182 204 A CA 1.412 53.314 52.037 -0.225 0.000 0.633 204 A CB -0.615 18.308 19.000 -0.128 0.000 0.819 204 A HN 0.309 nan 8.150 nan 0.000 0.448 205 L N -1.102 119.957 121.223 -0.273 0.000 2.156 205 L HA -0.177 4.164 4.340 0.003 0.000 0.208 205 L C 2.647 179.305 176.870 -0.352 0.000 1.095 205 L CA 1.079 55.799 54.840 -0.199 0.000 0.770 205 L CB -0.437 41.558 42.059 -0.107 0.000 0.914 205 L HN 0.459 nan 8.230 nan 0.000 0.439 206 Q N -0.257 119.147 119.800 -0.660 0.000 2.439 206 Q HA -0.184 4.157 4.340 0.003 0.000 0.211 206 Q C 1.733 177.338 176.000 -0.660 0.000 0.978 206 Q CA 0.893 55.954 55.803 -1.236 0.000 0.897 206 Q CB 0.083 28.122 28.738 -1.165 0.000 0.956 206 Q HN 0.620 nan 8.270 nan 0.000 0.483 207 Q N -0.119 119.470 119.800 -0.351 0.000 2.384 207 Q HA 0.077 4.418 4.340 0.003 0.000 0.207 207 Q C 0.727 176.668 176.000 -0.098 0.000 0.904 207 Q CA 0.113 55.800 55.803 -0.194 0.000 0.933 207 Q CB 0.506 29.147 28.738 -0.161 0.000 1.077 207 Q HN 0.213 nan 8.270 nan 0.000 0.522 208 V N -0.803 119.070 119.914 -0.068 0.000 2.775 208 V HA 0.131 4.252 4.120 0.003 0.000 0.299 208 V C 1.109 177.234 176.094 0.051 0.000 1.062 208 V CA -0.571 61.730 62.300 0.002 0.000 1.063 208 V CB 1.135 32.978 31.823 0.034 0.000 0.994 208 V HN 0.034 nan 8.190 nan 0.000 0.483 209 K N 1.218 121.653 120.400 0.059 0.000 2.103 209 K HA -0.184 4.138 4.320 0.003 0.000 0.207 209 K C 2.005 178.688 176.600 0.138 0.000 1.048 209 K CA 1.775 58.112 56.287 0.084 0.000 0.930 209 K CB -0.145 32.406 32.500 0.085 0.000 0.716 209 K HN 0.917 nan 8.250 nan 0.000 0.444 210 E N 1.000 121.290 120.200 0.150 0.000 2.171 210 E HA -0.235 4.117 4.350 0.003 0.000 0.197 210 E C 1.758 178.367 176.600 0.016 0.000 0.997 210 E CA 1.040 57.521 56.400 0.135 0.000 0.810 210 E CB -0.128 29.579 29.700 0.012 0.000 0.738 210 E HN 0.310 nan 8.360 nan 0.000 0.467 211 F N 2.836 122.708 119.950 -0.130 0.000 2.171 211 F HA -0.168 4.361 4.527 0.002 0.000 0.300 211 F C 2.442 178.112 175.800 -0.217 0.000 1.090 211 F CA 2.102 59.968 58.000 -0.224 0.000 1.293 211 F CB -0.253 38.598 39.000 -0.248 0.000 1.013 211 F HN 0.017 nan 8.300 nan 0.000 0.486 212 R N -0.727 119.657 120.500 -0.192 0.000 2.285 212 R HA -0.136 4.206 4.340 0.003 0.000 0.213 212 R C 1.015 177.055 176.300 -0.434 0.000 1.068 212 R CA 1.541 57.440 56.100 -0.336 0.000 1.004 212 R CB -1.227 28.944 30.300 -0.216 0.000 0.873 212 R HN 0.416 nan 8.270 nan 0.000 0.467 213 H N 0.591 119.500 119.070 -0.268 0.000 2.526 213 H HA 0.182 4.741 4.556 0.004 0.000 0.274 213 H C -0.252 174.867 175.328 -0.347 0.000 0.999 213 H CA -0.126 55.777 56.048 -0.242 0.000 1.157 213 H CB 0.220 29.881 29.762 -0.170 0.000 1.407 213 H HN 0.164 nan 8.280 nan 0.000 0.568 214 N N 1.686 120.168 118.700 -0.364 0.000 2.555 214 N HA 0.003 4.745 4.740 0.003 0.000 0.244 214 N C 1.484 176.874 175.510 -0.200 0.000 1.114 214 N CA 0.043 52.919 53.050 -0.290 0.000 0.963 214 N CB 0.814 39.079 38.487 -0.370 0.000 1.276 214 N HN 0.328 nan 8.380 nan 0.000 0.510 215 R N 1.717 122.163 120.500 -0.090 0.000 2.120 215 R HA -0.006 4.335 4.340 0.003 0.000 0.234 215 R C 0.244 176.536 176.300 -0.013 0.000 1.123 215 R CA 1.059 57.132 56.100 -0.046 0.000 0.975 215 R CB 0.359 30.662 30.300 0.004 0.000 0.866 215 R HN 0.352 nan 8.270 nan 0.000 0.446 216 R N -0.102 120.415 120.500 0.029 0.000 2.502 216 R HA 0.165 4.507 4.340 0.003 0.000 0.300 216 R C -2.036 174.363 176.300 0.165 0.000 0.984 216 R CA -0.485 55.661 56.100 0.076 0.000 0.882 216 R CB 0.962 31.291 30.300 0.049 0.000 1.180 216 R HN 0.009 nan 8.270 nan 0.000 0.444 217 F N 5.453 125.429 119.950 0.043 0.000 2.552 217 F HA 0.502 5.031 4.527 0.004 0.000 0.369 217 F C 0.310 176.181 175.800 0.117 0.000 1.112 217 F CA 0.715 58.749 58.000 0.057 0.000 1.129 217 F CB 1.280 40.288 39.000 0.014 0.000 1.360 217 F HN 0.878 nan 8.300 nan 0.000 0.473 218 G N 3.217 111.908 108.800 -0.182 0.000 2.516 218 G HA2 -0.125 3.836 3.960 0.003 0.000 0.220 218 G HA3 -0.125 3.836 3.960 0.003 0.000 0.220 218 G C -0.410 174.502 174.900 0.019 0.000 1.165 218 G CA -0.292 44.711 45.100 -0.162 0.000 1.013 218 G HN 0.981 nan 8.290 nan 0.000 0.590 219 H N 0.265 119.311 119.070 -0.040 0.000 2.702 219 H HA -0.110 4.448 4.556 0.003 0.000 0.328 219 H C -2.196 173.106 175.328 -0.043 0.000 1.111 219 H CA 1.418 57.451 56.048 -0.024 0.000 1.109 219 H CB -1.716 28.042 29.762 -0.008 0.000 1.606 219 H HN 0.636 nan 8.280 nan 0.000 0.399 220 P HA 0.270 nan 4.420 nan 0.000 0.287 220 P C -0.089 177.149 177.300 -0.104 0.000 1.279 220 P CA -0.566 62.495 63.100 -0.064 0.000 0.867 220 P CB 1.285 32.962 31.700 -0.038 0.000 1.127 221 T N 1.866 116.348 114.554 -0.121 0.000 2.727 221 T HA 0.382 4.733 4.350 0.003 0.000 0.298 221 T C 0.137 174.794 174.700 -0.071 0.000 0.942 221 T CA -0.190 61.849 62.100 -0.102 0.000 0.997 221 T CB -0.425 68.391 68.868 -0.087 0.000 0.917 221 T HN 0.161 nan 8.240 nan 0.000 0.487 222 L N 4.566 125.745 121.223 -0.072 0.000 2.275 222 L HA 0.604 4.946 4.340 0.003 0.000 0.288 222 L C -0.427 176.413 176.870 -0.050 0.000 1.046 222 L CA -0.912 53.895 54.840 -0.055 0.000 0.805 222 L CB 1.056 43.077 42.059 -0.064 0.000 1.193 222 L HN 0.369 nan 8.230 nan 0.000 0.426 223 L N 3.028 124.235 121.223 -0.026 0.000 2.385 223 L HA 0.977 5.319 4.340 0.003 0.000 0.273 223 L C -0.202 176.698 176.870 0.051 0.000 0.990 223 L CA 0.212 55.044 54.840 -0.014 0.000 0.821 223 L CB 1.782 43.823 42.059 -0.030 0.000 1.279 223 L HN 0.592 nan 8.230 nan 0.000 0.412 224 G N 1.398 110.263 108.800 0.110 0.000 2.619 224 G HA2 0.581 4.542 3.960 0.003 0.000 0.305 224 G HA3 0.581 4.542 3.960 0.003 0.000 0.305 224 G C -1.504 173.544 174.900 0.246 0.000 1.330 224 G CA -0.054 45.154 45.100 0.180 0.000 0.789 224 G HN 0.681 nan 8.290 nan 0.000 0.487 225 T N -1.581 113.095 114.554 0.204 0.000 2.807 225 T HA 0.626 4.977 4.350 0.003 0.000 0.279 225 T C 0.110 174.897 174.700 0.146 0.000 0.993 225 T CA -0.491 61.671 62.100 0.103 0.000 0.970 225 T CB 1.711 70.558 68.868 -0.035 0.000 0.950 225 T HN 0.607 nan 8.240 nan 0.000 0.441 226 M N 3.123 122.794 119.600 0.117 0.000 2.228 226 M HA 0.442 4.923 4.480 0.003 0.000 0.351 226 M C -0.141 176.119 176.300 -0.067 0.000 1.233 226 M CA 0.431 55.715 55.300 -0.027 0.000 1.129 226 M CB 0.492 33.101 32.600 0.015 0.000 1.604 226 M HN 0.904 nan 8.290 nan 0.000 0.457 227 S N 5.167 120.798 115.700 -0.115 0.000 2.543 227 S HA 0.613 5.084 4.470 0.003 0.000 0.274 227 S C -2.876 171.695 174.600 -0.049 0.000 1.149 227 S CA -1.128 57.041 58.200 -0.051 0.000 0.866 227 S CB 1.600 64.796 63.200 -0.007 0.000 1.111 227 S HN 0.480 nan 8.310 nan 0.000 0.457 228 P HA 0.178 nan 4.420 nan 0.000 0.269 228 P C 0.890 178.216 177.300 0.045 0.000 1.209 228 P CA -0.511 62.592 63.100 0.006 0.000 0.776 228 P CB 0.421 32.129 31.700 0.014 0.000 0.876 229 L N 2.993 124.258 121.223 0.070 0.000 2.013 229 L HA -0.241 4.101 4.340 0.003 0.000 0.212 229 L C 1.207 178.151 176.870 0.124 0.000 1.073 229 L CA 2.185 57.101 54.840 0.127 0.000 0.753 229 L CB -1.385 40.762 42.059 0.147 0.000 0.890 229 L HN 0.331 nan 8.230 nan 0.000 0.432 230 D N -0.809 119.649 120.400 0.098 0.000 2.123 230 D HA -0.215 4.427 4.640 0.003 0.000 0.196 230 D C 1.977 178.337 176.300 0.100 0.000 0.992 230 D CA 1.602 55.660 54.000 0.098 0.000 0.833 230 D CB -0.321 40.523 40.800 0.074 0.000 0.954 230 D HN 0.500 nan 8.370 nan 0.000 0.455 231 E N 0.190 120.438 120.200 0.080 0.000 2.077 231 E HA -0.129 4.222 4.350 0.003 0.000 0.193 231 E C 2.331 178.989 176.600 0.096 0.000 0.989 231 E CA 0.633 57.076 56.400 0.071 0.000 0.800 231 E CB -0.141 29.586 29.700 0.046 0.000 0.746 231 E HN 0.355 nan 8.360 nan 0.000 0.452 232 I N 0.969 121.612 120.570 0.122 0.000 2.142 232 I HA -0.293 3.879 4.170 0.003 0.000 0.240 232 I C 2.415 178.711 176.117 0.298 0.000 1.078 232 I CA 1.143 62.551 61.300 0.180 0.000 1.343 232 I CB -0.310 37.801 38.000 0.184 0.000 1.046 232 I HN 0.093 nan 8.210 nan 0.000 0.405 233 L N 0.289 121.679 121.223 0.279 0.000 2.093 233 L HA -0.197 4.144 4.340 0.003 0.000 0.208 233 L C 2.541 179.620 176.870 0.348 0.000 1.085 233 L CA 1.156 56.200 54.840 0.340 0.000 0.755 233 L CB -0.598 41.584 42.059 0.205 0.000 0.904 233 L HN 0.224 nan 8.230 nan 0.000 0.435 234 E N 0.861 121.194 120.200 0.222 0.000 2.118 234 E HA -0.241 4.111 4.350 0.003 0.000 0.195 234 E C 2.087 178.786 176.600 0.165 0.000 0.992 234 E CA 1.374 57.879 56.400 0.174 0.000 0.804 234 E CB 0.039 29.806 29.700 0.112 0.000 0.741 234 E HN 0.261 nan 8.360 nan 0.000 0.458 235 K N -0.670 119.790 120.400 0.100 0.000 2.089 235 K HA -0.195 4.127 4.320 0.003 0.000 0.210 235 K C 1.878 178.496 176.600 0.030 0.000 1.048 235 K CA 1.745 58.004 56.287 -0.046 0.000 0.926 235 K CB -0.347 31.986 32.500 -0.280 0.000 0.714 235 K HN 0.240 nan 8.250 nan 0.000 0.448 236 F N 0.102 120.243 119.950 0.318 0.000 2.456 236 F HA 0.026 4.555 4.527 0.002 0.000 0.298 236 F C 2.062 178.164 175.800 0.504 0.000 1.104 236 F CA 0.501 58.796 58.000 0.492 0.000 1.435 236 F CB -0.096 39.050 39.000 0.244 0.000 1.078 236 F HN -0.028 nan 8.300 nan 0.000 0.546 237 A N -0.808 122.299 122.820 0.479 0.000 2.278 237 A HA 0.106 4.428 4.320 0.003 0.000 0.212 237 A C 1.169 178.870 177.584 0.195 0.000 1.213 237 A CA -0.020 52.193 52.037 0.293 0.000 0.840 237 A CB -0.333 18.803 19.000 0.227 0.000 0.866 237 A HN 0.105 nan 8.150 nan 0.000 0.489 238 Q N 0.000 119.942 119.800 0.237 0.000 2.315 238 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 238 Q CA 0.000 55.891 55.803 0.146 0.000 1.022 238 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481