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 2vt2_1_A DATA FIRST_RESID 11 DATA SEQUENCE ATAKRLPLYY RFLKNLHASG KQRVSSAELS DAVKVDSATI RRDFSYFGAL DATA SEQUENCE XXXXXGYNVD YLLSFFRKTL DQDXXXDVIL IGVGNLGTAF LHYXXXXXXX DATA SEQUENCE TKISMAFDIN ESKIGTEVGG VPVYNLDDLE QHVKDESVAI LTVPAVAAQS DATA SEQUENCE ITDRLVALGI KGILNFTPAR LNVPEHIRIH HIDLAVELQS LVYFLKHYS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.596 177.584 0.020 0.000 1.274 11 A CA 0.000 52.038 52.037 0.001 0.000 0.836 11 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 12 T N 0.416 114.990 114.554 0.034 0.000 2.708 12 T HA 0.012 4.359 4.350 -0.004 0.000 0.266 12 T C 1.806 176.634 174.700 0.213 0.000 1.037 12 T CA 2.791 64.954 62.100 0.105 0.000 1.146 12 T CB -0.481 68.403 68.868 0.027 0.000 0.865 12 T HN 1.160 nan 8.240 nan 0.000 0.435 13 A N 0.387 123.314 122.820 0.178 0.000 2.168 13 A HA 0.108 4.425 4.320 -0.004 0.000 0.215 13 A C 2.222 179.834 177.584 0.046 0.000 1.152 13 A CA 1.055 53.179 52.037 0.145 0.000 0.716 13 A CB -0.361 18.714 19.000 0.124 0.000 0.794 13 A HN 0.619 nan 8.150 nan 0.000 0.465 14 K N -0.921 119.491 120.400 0.020 0.000 2.361 14 K HA 0.085 4.402 4.320 -0.004 0.000 0.196 14 K C 1.894 178.435 176.600 -0.098 0.000 1.039 14 K CA 0.437 56.705 56.287 -0.031 0.000 1.001 14 K CB 0.084 32.570 32.500 -0.024 0.000 0.795 14 K HN 0.350 nan 8.250 nan 0.000 0.495 15 R N 0.414 120.840 120.500 -0.123 0.000 2.223 15 R HA 0.122 4.459 4.340 -0.004 0.000 0.198 15 R C 2.159 178.096 176.300 -0.605 0.000 0.984 15 R CA 0.061 55.938 56.100 -0.370 0.000 1.018 15 R CB 0.005 30.103 30.300 -0.337 0.000 0.945 15 R HN 0.113 nan 8.270 nan 0.000 0.479 16 L N 1.951 123.043 121.223 -0.217 0.000 2.013 16 L HA -0.138 4.199 4.340 -0.004 0.000 0.212 16 L C -0.985 175.641 176.870 -0.407 0.000 1.073 16 L CA 1.875 56.549 54.840 -0.276 0.000 0.753 16 L CB -0.608 41.351 42.059 -0.166 0.000 0.890 16 L HN 0.077 nan 8.230 nan 0.000 0.432 17 P HA -0.120 nan 4.420 nan 0.000 0.221 17 P C 1.679 178.932 177.300 -0.079 0.000 1.150 17 P CA 0.884 63.935 63.100 -0.081 0.000 0.800 17 P CB 0.089 31.766 31.700 -0.039 0.000 0.787 18 L N -1.856 119.249 121.223 -0.197 0.000 2.046 18 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 18 L C 2.301 179.180 176.870 0.014 0.000 1.077 18 L CA 1.951 56.702 54.840 -0.150 0.000 0.747 18 L CB -1.648 40.238 42.059 -0.288 0.000 0.896 18 L HN -0.022 nan 8.230 nan 0.000 0.432 19 Y N -2.647 117.670 120.300 0.030 0.000 2.200 19 Y HA -0.248 4.299 4.550 -0.005 0.000 0.290 19 Y C 2.466 178.510 175.900 0.240 0.000 1.137 19 Y CA 0.700 58.894 58.100 0.156 0.000 1.163 19 Y CB -1.246 37.285 38.460 0.119 0.000 0.988 19 Y HN 0.106 nan 8.280 nan 0.000 0.518 20 Y N 1.361 121.603 120.300 -0.097 0.000 2.070 20 Y HA -0.277 4.270 4.550 -0.005 0.000 0.280 20 Y C 2.735 178.729 175.900 0.157 0.000 1.148 20 Y CA 1.807 59.953 58.100 0.077 0.000 1.125 20 Y CB -0.806 37.590 38.460 -0.107 0.000 0.975 20 Y HN 0.010 nan 8.280 nan 0.000 0.492 21 R N -0.535 120.029 120.500 0.106 0.000 2.094 21 R HA -0.247 4.090 4.340 -0.004 0.000 0.239 21 R C 2.385 178.745 176.300 0.100 0.000 1.137 21 R CA 2.177 58.270 56.100 -0.011 0.000 0.943 21 R CB -1.204 29.109 30.300 0.022 0.000 0.850 21 R HN 0.419 nan 8.270 nan 0.000 0.433 22 F N 0.242 120.248 119.950 0.093 0.000 2.146 22 F HA -0.080 4.444 4.527 -0.004 0.000 0.298 22 F C 1.588 177.490 175.800 0.170 0.000 1.096 22 F CA 1.348 59.424 58.000 0.127 0.000 1.275 22 F CB -0.087 39.010 39.000 0.163 0.000 1.008 22 F HN 0.001 nan 8.300 nan 0.000 0.480 23 L N 0.065 121.432 121.223 0.240 0.000 2.156 23 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 23 L C 2.365 179.282 176.870 0.079 0.000 1.095 23 L CA 1.243 56.184 54.840 0.168 0.000 0.770 23 L CB -0.698 41.628 42.059 0.445 0.000 0.914 23 L HN 0.141 nan 8.230 nan 0.000 0.439 24 K N 0.141 120.579 120.400 0.063 0.000 2.057 24 K HA -0.160 4.157 4.320 -0.004 0.000 0.207 24 K C 1.835 178.415 176.600 -0.033 0.000 1.049 24 K CA 1.514 57.793 56.287 -0.013 0.000 0.931 24 K CB -0.114 32.298 32.500 -0.147 0.000 0.714 24 K HN 0.287 nan 8.250 nan 0.000 0.440 25 N N 1.226 119.864 118.700 -0.102 0.000 2.142 25 N HA -0.138 4.599 4.740 -0.004 0.000 0.186 25 N C 1.739 177.151 175.510 -0.163 0.000 1.023 25 N CA 0.743 53.715 53.050 -0.130 0.000 0.852 25 N CB -0.302 38.093 38.487 -0.153 0.000 0.998 25 N HN 0.056 nan 8.380 nan 0.000 0.424 26 L N 0.585 121.633 121.223 -0.292 0.000 1.971 26 L HA -0.273 4.064 4.340 -0.004 0.000 0.215 26 L C 2.488 179.330 176.870 -0.047 0.000 1.072 26 L CA 1.691 56.401 54.840 -0.217 0.000 0.758 26 L CB -0.498 41.404 42.059 -0.261 0.000 0.889 26 L HN 0.391 nan 8.230 nan 0.000 0.433 27 H N -0.048 118.983 119.070 -0.064 0.000 2.325 27 H HA -0.268 4.285 4.556 -0.004 0.000 0.293 27 H C 1.974 177.287 175.328 -0.025 0.000 1.106 27 H CA 1.957 57.992 56.048 -0.021 0.000 1.247 27 H CB -0.001 29.761 29.762 0.001 0.000 1.359 27 H HN 0.510 nan 8.280 nan 0.000 0.488 28 A N -0.115 122.791 122.820 0.143 0.000 2.032 28 A HA -0.175 4.142 4.320 -0.004 0.000 0.221 28 A C 2.694 180.277 177.584 -0.001 0.000 1.165 28 A CA 2.026 54.109 52.037 0.078 0.000 0.645 28 A CB -0.743 18.281 19.000 0.039 0.000 0.807 28 A HN 0.531 nan 8.150 nan 0.000 0.453 29 S N -1.988 113.692 115.700 -0.033 0.000 2.575 29 S HA 0.355 4.822 4.470 -0.004 0.000 0.215 29 S C 1.357 175.923 174.600 -0.056 0.000 0.966 29 S CA 1.154 59.331 58.200 -0.039 0.000 0.911 29 S CB -0.383 62.795 63.200 -0.038 0.000 0.780 29 S HN 1.895 nan 8.310 nan 0.000 0.514 30 G N 1.030 109.768 108.800 -0.102 0.000 2.176 30 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.253 30 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.253 30 G C -0.107 174.732 174.900 -0.101 0.000 0.979 30 G CA 0.220 45.248 45.100 -0.121 0.000 0.641 30 G HN 0.583 nan 8.290 nan 0.000 0.530 31 K N 0.757 121.114 120.400 -0.072 0.000 2.276 31 K HA 0.401 4.719 4.320 -0.004 0.000 0.283 31 K C 1.304 177.891 176.600 -0.022 0.000 1.044 31 K CA 0.239 56.510 56.287 -0.028 0.000 0.944 31 K CB 0.603 33.106 32.500 0.006 0.000 1.012 31 K HN 0.529 nan 8.250 nan 0.000 0.472 32 Q N 2.565 122.367 119.800 0.003 0.000 2.164 32 Q HA 0.160 4.497 4.340 -0.004 0.000 0.226 32 Q C -0.055 175.988 176.000 0.072 0.000 0.813 32 Q CA -0.053 55.766 55.803 0.026 0.000 0.978 32 Q CB 0.902 29.641 28.738 0.003 0.000 1.149 32 Q HN 0.395 nan 8.270 nan 0.000 0.489 33 R N 0.446 120.994 120.500 0.081 0.000 2.795 33 R HA 0.745 5.082 4.340 -0.004 0.000 0.275 33 R C -1.635 174.757 176.300 0.153 0.000 0.981 33 R CA -0.803 55.365 56.100 0.113 0.000 0.917 33 R CB 3.007 33.349 30.300 0.070 0.000 1.202 33 R HN 0.002 nan 8.270 nan 0.000 0.469 34 V N 1.497 121.542 119.914 0.219 0.000 2.817 34 V HA 0.339 4.456 4.120 -0.004 0.000 0.303 34 V C -0.637 175.636 176.094 0.298 0.000 1.151 34 V CA -0.453 62.010 62.300 0.271 0.000 0.929 34 V CB 2.317 34.359 31.823 0.366 0.000 1.030 34 V HN 0.990 nan 8.190 nan 0.000 0.427 35 S N 3.907 119.735 115.700 0.212 0.000 2.632 35 S HA 0.370 4.838 4.470 -0.004 0.000 0.271 35 S C 1.341 176.050 174.600 0.181 0.000 1.260 35 S CA 0.138 58.439 58.200 0.168 0.000 1.010 35 S CB 1.556 64.804 63.200 0.081 0.000 0.965 35 S HN 1.405 nan 8.310 nan 0.000 0.534 36 S N 1.686 117.479 115.700 0.154 0.000 2.382 36 S HA -0.095 4.373 4.470 -0.004 0.000 0.228 36 S C 2.028 176.619 174.600 -0.016 0.000 1.027 36 S CA 0.747 58.955 58.200 0.014 0.000 0.991 36 S CB -1.223 61.979 63.200 0.004 0.000 0.823 36 S HN 1.086 nan 8.310 nan 0.000 0.469 37 A N 1.789 124.617 122.820 0.013 0.000 1.933 37 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 37 A C 2.177 179.766 177.584 0.009 0.000 1.175 37 A CA 1.432 53.471 52.037 0.004 0.000 0.628 37 A CB -0.553 18.453 19.000 0.010 0.000 0.814 37 A HN 0.601 nan 8.150 nan 0.000 0.444 38 E N -1.046 119.179 120.200 0.042 0.000 2.107 38 E HA -0.102 4.245 4.350 -0.004 0.000 0.191 38 E C 1.840 178.439 176.600 -0.001 0.000 0.982 38 E CA 0.806 57.245 56.400 0.064 0.000 0.809 38 E CB -0.125 29.661 29.700 0.143 0.000 0.756 38 E HN 0.444 nan 8.360 nan 0.000 0.459 39 L N 0.609 121.823 121.223 -0.014 0.000 2.156 39 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 39 L C 2.315 179.074 176.870 -0.185 0.000 1.095 39 L CA 1.526 56.275 54.840 -0.150 0.000 0.770 39 L CB -0.591 41.455 42.059 -0.021 0.000 0.914 39 L HN -0.038 nan 8.230 nan 0.000 0.439 40 S N -0.947 114.692 115.700 -0.102 0.000 2.368 40 S HA -0.227 4.240 4.470 -0.004 0.000 0.224 40 S C 1.838 176.389 174.600 -0.082 0.000 1.029 40 S CA 1.600 59.755 58.200 -0.076 0.000 0.988 40 S CB -0.353 62.815 63.200 -0.053 0.000 0.838 40 S HN 0.650 nan 8.310 nan 0.000 0.462 41 D N 0.319 120.672 120.400 -0.077 0.000 2.224 41 D HA 0.110 4.747 4.640 -0.004 0.000 0.205 41 D C 1.872 178.119 176.300 -0.089 0.000 0.965 41 D CA 1.155 55.121 54.000 -0.058 0.000 0.852 41 D CB -0.295 40.492 40.800 -0.023 0.000 0.947 41 D HN 0.441 nan 8.370 nan 0.000 0.494 42 A N -0.009 122.697 122.820 -0.191 0.000 1.843 42 A HA -0.011 4.307 4.320 -0.004 0.000 0.213 42 A C 2.295 179.737 177.584 -0.236 0.000 1.202 42 A CA 1.793 53.658 52.037 -0.287 0.000 0.607 42 A CB -0.793 17.704 19.000 -0.838 0.000 0.847 42 A HN 0.329 nan 8.150 nan 0.000 0.445 43 V N -4.096 115.659 119.914 -0.265 0.000 3.608 43 V HA 0.261 4.378 4.120 -0.004 0.000 0.269 43 V C 0.580 176.627 176.094 -0.078 0.000 1.245 43 V CA 0.922 63.138 62.300 -0.139 0.000 1.138 43 V CB -0.934 30.833 31.823 -0.094 0.000 0.841 43 V HN 0.568 nan 8.190 nan 0.000 0.451 44 K N -0.665 119.692 120.400 -0.071 0.000 3.192 44 K HA -0.110 4.207 4.320 -0.004 0.000 0.278 44 K C -0.221 176.359 176.600 -0.033 0.000 1.164 44 K CA 0.667 56.926 56.287 -0.047 0.000 0.816 44 K CB -2.213 30.262 32.500 -0.042 0.000 1.256 44 K HN 0.498 nan 8.250 nan 0.000 0.497 45 V N 2.071 121.974 119.914 -0.018 0.000 2.547 45 V HA 0.180 4.297 4.120 -0.004 0.000 0.299 45 V C 0.475 176.564 176.094 -0.007 0.000 1.040 45 V CA -0.790 61.513 62.300 0.004 0.000 0.913 45 V CB 1.616 33.481 31.823 0.071 0.000 0.992 45 V HN 0.297 nan 8.190 nan 0.000 0.449 46 D N 2.784 123.176 120.400 -0.014 0.000 2.382 46 D HA 0.003 4.641 4.640 -0.004 0.000 0.245 46 D C 1.333 177.608 176.300 -0.042 0.000 1.120 46 D CA 0.307 54.291 54.000 -0.026 0.000 0.890 46 D CB 1.560 42.345 40.800 -0.024 0.000 1.201 46 D HN 0.546 nan 8.370 nan 0.000 0.433 47 S N 1.892 117.562 115.700 -0.050 0.000 2.419 47 S HA -0.200 4.267 4.470 -0.004 0.000 0.235 47 S C 1.932 176.484 174.600 -0.079 0.000 1.019 47 S CA 0.918 59.074 58.200 -0.074 0.000 0.982 47 S CB -0.561 62.611 63.200 -0.047 0.000 0.789 47 S HN 0.660 nan 8.310 nan 0.000 0.490 48 A N 1.352 124.141 122.820 -0.052 0.000 1.969 48 A HA 0.033 4.351 4.320 -0.004 0.000 0.218 48 A C 2.372 179.921 177.584 -0.057 0.000 1.169 48 A CA 1.797 53.807 52.037 -0.045 0.000 0.635 48 A CB -1.338 17.643 19.000 -0.031 0.000 0.810 48 A HN 0.582 nan 8.150 nan 0.000 0.445 49 T N 0.147 114.667 114.554 -0.056 0.000 2.851 49 T HA 0.007 4.354 4.350 -0.004 0.000 0.262 49 T C 1.798 176.444 174.700 -0.089 0.000 1.043 49 T CA 1.225 63.295 62.100 -0.050 0.000 1.140 49 T CB -0.324 68.537 68.868 -0.011 0.000 0.872 49 T HN 0.411 nan 8.240 nan 0.000 0.446 50 I N 0.952 121.423 120.570 -0.166 0.000 2.127 50 I HA -0.221 3.946 4.170 -0.004 0.000 0.241 50 I C 2.847 178.632 176.117 -0.552 0.000 1.075 50 I CA 1.436 62.452 61.300 -0.474 0.000 1.334 50 I CB -0.363 37.276 38.000 -0.600 0.000 1.040 50 I HN 0.133 nan 8.210 nan 0.000 0.405 51 R N 0.241 120.562 120.500 -0.298 0.000 2.096 51 R HA -0.221 4.116 4.340 -0.004 0.000 0.240 51 R C 2.482 178.739 176.300 -0.073 0.000 1.139 51 R CA 1.570 57.604 56.100 -0.110 0.000 0.952 51 R CB -0.488 29.821 30.300 0.014 0.000 0.854 51 R HN 0.360 nan 8.270 nan 0.000 0.436 52 R N 0.519 120.966 120.500 -0.087 0.000 2.083 52 R HA -0.160 4.177 4.340 -0.004 0.000 0.237 52 R C 1.741 177.965 176.300 -0.127 0.000 1.137 52 R CA 1.993 58.043 56.100 -0.082 0.000 0.951 52 R CB -0.195 30.053 30.300 -0.086 0.000 0.851 52 R HN 0.228 nan 8.270 nan 0.000 0.434 53 D N -0.411 119.895 120.400 -0.158 0.000 2.117 53 D HA -0.157 4.480 4.640 -0.004 0.000 0.197 53 D C 1.593 177.627 176.300 -0.444 0.000 0.987 53 D CA 1.121 54.941 54.000 -0.299 0.000 0.829 53 D CB -0.198 40.611 40.800 0.014 0.000 0.961 53 D HN 0.143 nan 8.370 nan 0.000 0.460 54 F N 0.630 120.323 119.950 -0.428 0.000 2.456 54 F HA 0.044 4.568 4.527 -0.004 0.000 0.298 54 F C 2.588 178.259 175.800 -0.214 0.000 1.104 54 F CA 0.076 57.881 58.000 -0.325 0.000 1.435 54 F CB -0.697 37.900 39.000 -0.672 0.000 1.078 54 F HN -0.138 nan 8.300 nan 0.000 0.546 55 S N -1.033 114.681 115.700 0.023 0.000 2.368 55 S HA -0.229 4.238 4.470 -0.004 0.000 0.224 55 S C 2.077 176.675 174.600 -0.002 0.000 1.029 55 S CA 0.833 59.049 58.200 0.027 0.000 0.988 55 S CB -0.518 62.708 63.200 0.044 0.000 0.838 55 S HN 0.425 nan 8.310 nan 0.000 0.462 56 Y N 1.261 121.416 120.300 -0.241 0.000 2.224 56 Y HA -0.025 4.523 4.550 -0.004 0.000 0.289 56 Y C 1.475 177.304 175.900 -0.118 0.000 1.146 56 Y CA 1.394 59.365 58.100 -0.214 0.000 1.182 56 Y CB -0.492 37.763 38.460 -0.343 0.000 0.983 56 Y HN 0.389 nan 8.280 nan 0.000 0.524 57 F N -0.359 119.539 119.950 -0.086 0.000 2.771 57 F HA 0.137 4.662 4.527 -0.004 0.000 0.299 57 F C 1.895 177.284 175.800 -0.685 0.000 1.177 57 F CA 0.297 57.881 58.000 -0.693 0.000 1.450 57 F CB -0.350 38.224 39.000 -0.711 0.000 1.114 57 F HN 0.162 nan 8.300 nan 0.000 0.587 58 G N 1.198 109.913 108.800 -0.142 0.000 2.198 58 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.257 58 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.257 58 G C -0.027 174.734 174.900 -0.231 0.000 1.042 58 G CA -0.054 44.984 45.100 -0.104 0.000 0.791 58 G HN 0.616 nan 8.290 nan 0.000 0.502 59 A N -0.404 122.317 122.820 -0.165 0.000 2.289 59 A HA 0.842 5.160 4.320 -0.004 0.000 0.298 59 A C 0.461 178.044 177.584 -0.003 0.000 1.208 59 A CA -0.288 51.595 52.037 -0.257 0.000 0.845 59 A CB 0.848 19.797 19.000 -0.085 0.000 1.125 59 A HN 0.669 nan 8.150 nan 0.000 0.517 67 Y N 1.380 121.745 120.300 0.109 0.000 2.446 67 Y HA 0.489 5.037 4.550 -0.004 0.000 0.345 67 Y C 0.420 176.381 175.900 0.102 0.000 0.984 67 Y CA -1.278 56.896 58.100 0.124 0.000 1.058 67 Y CB 2.143 40.759 38.460 0.259 0.000 1.220 67 Y HN 0.507 nan 8.280 nan 0.000 0.455 68 N N 1.874 120.704 118.700 0.217 0.000 2.452 68 N HA -0.005 4.733 4.740 -0.004 0.000 0.266 68 N C 0.663 176.281 175.510 0.181 0.000 1.209 68 N CA 0.456 53.602 53.050 0.160 0.000 0.929 68 N CB 1.293 39.850 38.487 0.117 0.000 1.063 68 N HN 0.603 nan 8.380 nan 0.000 0.472 69 V N 3.689 123.700 119.914 0.161 0.000 2.427 69 V HA -0.193 3.924 4.120 -0.004 0.000 0.248 69 V C 1.464 177.634 176.094 0.126 0.000 1.051 69 V CA 1.549 63.944 62.300 0.159 0.000 1.048 69 V CB -0.397 31.522 31.823 0.160 0.000 0.666 69 V HN 0.601 nan 8.190 nan 0.000 0.456 70 D N -1.171 119.310 120.400 0.135 0.000 2.144 70 D HA -0.167 4.470 4.640 -0.004 0.000 0.200 70 D C 1.873 178.191 176.300 0.030 0.000 0.978 70 D CA 1.146 55.215 54.000 0.115 0.000 0.833 70 D CB -0.290 40.590 40.800 0.133 0.000 0.961 70 D HN 0.568 nan 8.370 nan 0.000 0.470 71 Y N 1.091 121.365 120.300 -0.045 0.000 2.128 71 Y HA -0.211 4.337 4.550 -0.004 0.000 0.284 71 Y C 1.965 177.732 175.900 -0.221 0.000 1.154 71 Y CA 1.520 59.562 58.100 -0.096 0.000 1.149 71 Y CB -0.336 38.075 38.460 -0.082 0.000 0.976 71 Y HN -0.060 nan 8.280 nan 0.000 0.505 72 L N -0.652 120.388 121.223 -0.306 0.000 2.027 72 L HA -0.230 4.108 4.340 -0.004 0.000 0.206 72 L C 2.539 178.738 176.870 -1.119 0.000 1.074 72 L CA 1.156 55.487 54.840 -0.848 0.000 0.745 72 L CB -0.689 40.913 42.059 -0.761 0.000 0.898 72 L HN 0.278 nan 8.230 nan 0.000 0.433 73 L N -1.106 119.840 121.223 -0.462 0.000 1.989 73 L HA -0.280 4.057 4.340 -0.004 0.000 0.211 73 L C 2.833 179.570 176.870 -0.220 0.000 1.071 73 L CA 1.554 56.310 54.840 -0.140 0.000 0.749 73 L CB -0.527 41.562 42.059 0.049 0.000 0.890 73 L HN 0.243 nan 8.230 nan 0.000 0.431 74 S N -0.764 114.784 115.700 -0.254 0.000 2.368 74 S HA -0.210 4.258 4.470 -0.004 0.000 0.225 74 S C 1.887 176.276 174.600 -0.352 0.000 1.030 74 S CA 1.166 59.221 58.200 -0.242 0.000 0.999 74 S CB -0.324 62.758 63.200 -0.197 0.000 0.844 74 S HN 0.385 nan 8.310 nan 0.000 0.459 75 F N 1.256 120.806 119.950 -0.667 0.000 2.134 75 F HA -0.079 4.445 4.527 -0.004 0.000 0.299 75 F C 1.515 177.013 175.800 -0.504 0.000 1.097 75 F CA 1.518 59.113 58.000 -0.675 0.000 1.264 75 F CB -0.346 38.089 39.000 -0.942 0.000 1.001 75 F HN 0.236 nan 8.300 nan 0.000 0.479 76 F N 0.401 120.044 119.950 -0.512 0.000 2.163 76 F HA -0.009 4.515 4.527 -0.005 0.000 0.297 76 F C 2.636 177.929 175.800 -0.845 0.000 1.094 76 F CA 1.313 58.865 58.000 -0.747 0.000 1.290 76 F CB -1.445 37.023 39.000 -0.887 0.000 1.017 76 F HN -0.100 nan 8.300 nan 0.000 0.483 77 R N 0.810 120.990 120.500 -0.533 0.000 2.080 77 R HA -0.232 4.105 4.340 -0.004 0.000 0.236 77 R C 2.347 178.481 176.300 -0.276 0.000 1.137 77 R CA 1.917 57.822 56.100 -0.326 0.000 0.943 77 R CB -0.252 29.979 30.300 -0.115 0.000 0.846 77 R HN 0.014 nan 8.270 nan 0.000 0.431 78 K N 0.161 120.366 120.400 -0.323 0.000 2.032 78 K HA -0.110 4.207 4.320 -0.004 0.000 0.209 78 K C 1.847 178.243 176.600 -0.340 0.000 1.048 78 K CA 2.544 58.648 56.287 -0.306 0.000 0.927 78 K CB -0.755 31.547 32.500 -0.330 0.000 0.712 78 K HN 0.245 nan 8.250 nan 0.000 0.441 79 T N 1.458 115.709 114.554 -0.506 0.000 2.635 79 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 79 T C 1.837 176.392 174.700 -0.242 0.000 1.040 79 T CA 1.863 63.710 62.100 -0.421 0.000 1.156 79 T CB -0.356 68.190 68.868 -0.538 0.000 0.863 79 T HN 0.151 nan 8.240 nan 0.000 0.430 80 L N 0.778 121.861 121.223 -0.233 0.000 2.083 80 L HA -0.104 4.233 4.340 -0.004 0.000 0.209 80 L C 2.345 179.162 176.870 -0.089 0.000 1.083 80 L CA 1.125 55.885 54.840 -0.133 0.000 0.752 80 L CB -0.453 41.541 42.059 -0.108 0.000 0.899 80 L HN 0.156 nan 8.230 nan 0.000 0.433 81 D N -0.777 119.560 120.400 -0.105 0.000 2.312 81 D HA -0.135 4.502 4.640 -0.004 0.000 0.211 81 D C 2.201 178.458 176.300 -0.072 0.000 0.964 81 D CA 0.764 54.720 54.000 -0.074 0.000 0.877 81 D CB 0.124 40.878 40.800 -0.075 0.000 0.924 81 D HN 0.444 nan 8.370 nan 0.000 0.515 82 Q N -0.109 119.633 119.800 -0.096 0.000 2.089 82 Q HA 0.002 4.339 4.340 -0.004 0.000 0.195 82 Q C 0.262 176.232 176.000 -0.050 0.000 0.963 82 Q CA 0.697 56.453 55.803 -0.078 0.000 0.834 82 Q CB 0.436 29.111 28.738 -0.104 0.000 0.906 82 Q HN 0.132 nan 8.270 nan 0.000 0.452 88 V N 3.439 123.378 119.914 0.042 0.000 2.495 88 V HA 0.572 4.689 4.120 -0.004 0.000 0.298 88 V C 0.319 176.448 176.094 0.058 0.000 1.031 88 V CA -0.839 61.483 62.300 0.037 0.000 0.871 88 V CB 1.500 33.336 31.823 0.021 0.000 0.988 88 V HN 0.373 nan 8.190 nan 0.000 0.432 89 I N 3.070 123.687 120.570 0.078 0.000 2.607 89 I HA 0.807 4.974 4.170 -0.004 0.000 0.305 89 I C -1.007 175.169 176.117 0.098 0.000 0.995 89 I CA -0.808 60.579 61.300 0.144 0.000 1.148 89 I CB 1.959 40.138 38.000 0.298 0.000 1.323 89 I HN 0.596 nan 8.210 nan 0.000 0.461 90 L N 5.835 127.131 121.223 0.122 0.000 2.362 90 L HA 0.686 5.023 4.340 -0.004 0.000 0.271 90 L C -1.325 175.647 176.870 0.170 0.000 1.002 90 L CA -0.558 54.322 54.840 0.065 0.000 0.818 90 L CB 1.918 43.971 42.059 -0.010 0.000 1.298 90 L HN 0.643 nan 8.230 nan 0.000 0.420 91 I N 4.298 124.935 120.570 0.112 0.000 2.447 91 I HA 0.655 4.822 4.170 -0.004 0.000 0.287 91 I C -0.023 176.137 176.117 0.071 0.000 1.023 91 I CA -0.661 60.724 61.300 0.141 0.000 1.083 91 I CB 1.762 39.822 38.000 0.099 0.000 1.245 91 I HN 0.799 nan 8.210 nan 0.000 0.434 92 G N 4.453 113.298 108.800 0.076 0.000 2.826 92 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.623 92 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.623 92 G C -0.729 174.186 174.900 0.026 0.000 1.127 92 G CA -0.957 44.167 45.100 0.040 0.000 1.165 92 G HN 0.448 nan 8.290 nan 0.000 0.504 93 V N 2.745 122.673 119.914 0.023 0.000 2.584 93 V HA 0.607 4.724 4.120 -0.004 0.000 0.319 93 V C 1.460 177.559 176.094 0.009 0.000 1.363 93 V CA 0.649 62.955 62.300 0.009 0.000 1.518 93 V CB 0.008 31.825 31.823 -0.010 0.000 1.514 93 V HN 1.078 nan 8.190 nan 0.000 0.553 94 G N 0.907 109.711 108.800 0.008 0.000 2.782 94 G HA2 0.190 4.147 3.960 -0.004 0.000 0.201 94 G HA3 0.190 4.147 3.960 -0.004 0.000 0.201 94 G C 0.648 175.553 174.900 0.008 0.000 1.374 94 G CA -0.342 44.761 45.100 0.004 0.000 1.039 94 G HN 0.390 nan 8.290 nan 0.000 0.576 95 N N -1.074 117.625 118.700 -0.001 0.000 2.094 95 N HA -0.144 4.593 4.740 -0.004 0.000 0.191 95 N C 2.138 177.649 175.510 0.002 0.000 1.023 95 N CA 0.938 53.991 53.050 0.005 0.000 0.857 95 N CB -0.136 38.346 38.487 -0.009 0.000 1.013 95 N HN 0.216 nan 8.380 nan 0.000 0.426 96 L N 0.276 121.469 121.223 -0.050 0.000 2.044 96 L HA 0.066 4.403 4.340 -0.004 0.000 0.205 96 L C 2.273 179.169 176.870 0.044 0.000 1.075 96 L CA 1.506 56.284 54.840 -0.104 0.000 0.747 96 L CB -1.143 40.745 42.059 -0.286 0.000 0.903 96 L HN 0.191 nan 8.230 nan 0.000 0.435 97 G N -2.184 106.642 108.800 0.045 0.000 2.418 97 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.217 97 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.217 97 G C 1.463 176.432 174.900 0.115 0.000 1.158 97 G CA 1.216 46.372 45.100 0.093 0.000 0.771 97 G HN 0.395 nan 8.290 nan 0.000 0.545 98 T N 1.705 116.305 114.554 0.077 0.000 2.788 98 T HA 0.030 4.377 4.350 -0.004 0.000 0.268 98 T C 2.786 177.587 174.700 0.169 0.000 1.044 98 T CA 1.365 63.515 62.100 0.084 0.000 1.139 98 T CB -0.310 68.617 68.868 0.098 0.000 0.867 98 T HN 0.370 nan 8.240 nan 0.000 0.454 99 A N 0.720 123.641 122.820 0.168 0.000 1.933 99 A HA -0.014 4.304 4.320 -0.004 0.000 0.218 99 A C 1.964 179.687 177.584 0.230 0.000 1.175 99 A CA 1.221 53.379 52.037 0.201 0.000 0.628 99 A CB -0.927 18.147 19.000 0.122 0.000 0.814 99 A HN 0.446 nan 8.150 nan 0.000 0.444 100 F N 0.034 120.041 119.950 0.096 0.000 2.206 100 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 100 F C 1.855 177.712 175.800 0.095 0.000 1.090 100 F CA 1.186 59.215 58.000 0.049 0.000 1.323 100 F CB -0.156 38.852 39.000 0.014 0.000 1.028 100 F HN 0.078 nan 8.300 nan 0.000 0.492 101 L N -1.536 119.819 121.223 0.220 0.000 2.633 101 L HA -0.139 4.198 4.340 -0.004 0.000 0.235 101 L C 0.618 177.495 176.870 0.013 0.000 1.163 101 L CA 1.163 56.022 54.840 0.032 0.000 0.859 101 L CB -0.608 41.349 42.059 -0.170 0.000 0.973 101 L HN 0.271 nan 8.230 nan 0.000 0.451 102 H N -3.125 116.059 119.070 0.190 0.000 3.124 102 H HA 0.171 4.724 4.556 -0.004 0.000 0.250 102 H C -0.500 174.863 175.328 0.058 0.000 1.184 102 H CA -0.737 55.381 56.048 0.117 0.000 1.013 102 H CB 0.559 30.369 29.762 0.080 0.000 1.891 102 H HN -0.025 nan 8.280 nan 0.000 0.687 112 K N 2.009 122.437 120.400 0.046 0.000 2.118 112 K HA 0.628 4.946 4.320 -0.004 0.000 0.267 112 K C -0.170 176.457 176.600 0.045 0.000 0.991 112 K CA -0.808 55.507 56.287 0.048 0.000 0.916 112 K CB 1.762 34.284 32.500 0.036 0.000 1.041 112 K HN 0.446 nan 8.250 nan 0.000 0.455 113 I N 2.051 122.649 120.570 0.047 0.000 2.325 113 I HA -0.038 4.129 4.170 -0.004 0.000 0.291 113 I C 1.328 177.460 176.117 0.026 0.000 1.019 113 I CA 0.113 61.435 61.300 0.037 0.000 1.302 113 I CB 1.454 39.476 38.000 0.035 0.000 1.401 113 I HN 0.730 nan 8.210 nan 0.000 0.485 114 S N 5.704 121.426 115.700 0.036 0.000 2.483 114 S HA 0.338 4.806 4.470 -0.004 0.000 0.221 114 S C 0.492 175.115 174.600 0.038 0.000 1.030 114 S CA -0.031 58.191 58.200 0.037 0.000 0.925 114 S CB 0.310 63.540 63.200 0.050 0.000 0.795 114 S HN 0.585 nan 8.310 nan 0.000 0.511 115 M N 0.719 120.342 119.600 0.039 0.000 2.421 115 M HA 0.684 5.161 4.480 -0.004 0.000 0.287 115 M C -1.429 174.810 176.300 -0.103 0.000 1.183 115 M CA -0.497 54.799 55.300 -0.007 0.000 0.916 115 M CB 2.507 35.140 32.600 0.054 0.000 1.701 115 M HN 0.204 nan 8.290 nan 0.000 0.470 116 A N 1.873 124.527 122.820 -0.277 0.000 2.380 116 A HA 0.993 5.311 4.320 -0.004 0.000 0.315 116 A C -1.751 175.578 177.584 -0.424 0.000 1.101 116 A CA -0.460 51.454 52.037 -0.205 0.000 0.771 116 A CB 1.071 19.990 19.000 -0.136 0.000 1.287 116 A HN 0.685 nan 8.150 nan 0.000 0.436 117 F N 0.585 120.581 119.950 0.077 0.000 2.556 117 F HA 0.561 5.085 4.527 -0.005 0.000 0.314 117 F C 0.057 175.884 175.800 0.045 0.000 1.106 117 F CA -0.268 57.789 58.000 0.095 0.000 0.911 117 F CB 2.425 41.483 39.000 0.097 0.000 1.190 117 F HN 0.650 nan 8.300 nan 0.000 0.448 118 D N 1.652 122.178 120.400 0.210 0.000 2.664 118 D HA 0.432 5.069 4.640 -0.004 0.000 0.292 118 D C 0.156 176.522 176.300 0.111 0.000 1.214 118 D CA -0.375 53.699 54.000 0.122 0.000 0.932 118 D CB 2.436 43.271 40.800 0.059 0.000 1.420 118 D HN 0.579 nan 8.370 nan 0.000 0.471 119 I N -1.549 119.064 120.570 0.071 0.000 4.187 119 I HA 0.310 4.477 4.170 -0.004 0.000 0.326 119 I C 0.510 176.652 176.117 0.041 0.000 1.302 119 I CA -0.225 61.108 61.300 0.056 0.000 1.196 119 I CB 0.230 38.255 38.000 0.041 0.000 1.095 119 I HN -0.022 nan 8.210 nan 0.000 0.411 120 N N 3.229 121.949 118.700 0.033 0.000 2.431 120 N HA -0.006 4.732 4.740 -0.004 0.000 0.265 120 N C 0.606 176.129 175.510 0.021 0.000 1.184 120 N CA 0.539 53.603 53.050 0.022 0.000 0.943 120 N CB 0.766 39.263 38.487 0.016 0.000 1.080 120 N HN 0.314 nan 8.380 nan 0.000 0.477 121 E N 1.290 121.502 120.200 0.020 0.000 2.338 121 E HA -0.071 4.276 4.350 -0.004 0.000 0.197 121 E C 0.757 177.363 176.600 0.010 0.000 1.007 121 E CA 0.681 57.092 56.400 0.019 0.000 0.849 121 E CB 0.210 29.921 29.700 0.019 0.000 0.774 121 E HN 0.497 nan 8.360 nan 0.000 0.506 122 S N -0.163 115.541 115.700 0.006 0.000 2.562 122 S HA 0.038 4.506 4.470 -0.004 0.000 0.221 122 S C 1.376 175.972 174.600 -0.007 0.000 0.975 122 S CA 0.497 58.698 58.200 0.001 0.000 0.918 122 S CB 0.221 63.422 63.200 0.002 0.000 0.772 122 S HN 0.151 nan 8.310 nan 0.000 0.531 123 K N 0.217 120.612 120.400 -0.008 0.000 2.350 123 K HA 0.296 4.613 4.320 -0.004 0.000 0.196 123 K C 0.109 176.684 176.600 -0.042 0.000 1.084 123 K CA 0.094 56.368 56.287 -0.023 0.000 0.967 123 K CB 0.302 32.793 32.500 -0.015 0.000 0.950 123 K HN 0.232 nan 8.250 nan 0.000 0.512 124 I N 1.609 122.167 120.570 -0.021 0.000 2.683 124 I HA -0.081 4.086 4.170 -0.004 0.000 0.286 124 I C 1.064 177.158 176.117 -0.038 0.000 1.175 124 I CA 0.951 62.238 61.300 -0.021 0.000 1.429 124 I CB 0.420 38.438 38.000 0.030 0.000 1.371 124 I HN 0.546 nan 8.210 nan 0.000 0.569 125 G N 3.409 112.159 108.800 -0.083 0.000 2.141 125 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.242 125 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.242 125 G C 0.163 175.007 174.900 -0.093 0.000 0.982 125 G CA 0.221 45.276 45.100 -0.075 0.000 0.662 125 G HN 0.888 nan 8.290 nan 0.000 0.527 126 T N -3.045 111.435 114.554 -0.123 0.000 2.888 126 T HA 0.749 5.097 4.350 -0.004 0.000 0.288 126 T C -0.678 173.934 174.700 -0.147 0.000 1.063 126 T CA -0.217 61.819 62.100 -0.107 0.000 1.010 126 T CB 2.984 71.811 68.868 -0.069 0.000 1.214 126 T HN 0.304 nan 8.240 nan 0.000 0.533 127 E N 0.241 120.376 120.200 -0.109 0.000 2.176 127 E HA 0.597 4.945 4.350 -0.004 0.000 0.267 127 E C -1.618 174.932 176.600 -0.083 0.000 0.893 127 E CA -0.879 55.453 56.400 -0.114 0.000 0.761 127 E CB 1.686 31.332 29.700 -0.089 0.000 1.133 127 E HN 0.546 nan 8.360 nan 0.000 0.409 128 V N 3.837 123.686 119.914 -0.107 0.000 2.407 128 V HA 0.478 4.595 4.120 -0.004 0.000 0.291 128 V C 0.775 176.754 176.094 -0.191 0.000 1.018 128 V CA -0.000 62.232 62.300 -0.113 0.000 0.842 128 V CB 1.331 33.087 31.823 -0.111 0.000 0.996 128 V HN 1.003 nan 8.190 nan 0.000 0.426 129 G N 3.656 112.335 108.800 -0.201 0.000 2.249 129 G HA2 0.047 4.004 3.960 -0.004 0.000 0.273 129 G HA3 0.047 4.004 3.960 -0.004 0.000 0.273 129 G C 1.184 176.035 174.900 -0.081 0.000 1.036 129 G CA 0.806 45.769 45.100 -0.229 0.000 0.824 129 G HN 2.268 nan 8.290 nan 0.000 0.504 130 G N -3.162 105.609 108.800 -0.049 0.000 2.225 130 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.254 130 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.254 130 G C 0.471 175.333 174.900 -0.064 0.000 0.988 130 G CA 0.508 45.585 45.100 -0.038 0.000 0.625 130 G HN 1.700 nan 8.290 nan 0.000 0.527 131 V N 3.666 123.525 119.914 -0.093 0.000 2.432 131 V HA 0.497 4.614 4.120 -0.004 0.000 0.275 131 V C -1.370 174.609 176.094 -0.191 0.000 1.043 131 V CA -1.461 60.769 62.300 -0.117 0.000 0.925 131 V CB 1.487 33.248 31.823 -0.104 0.000 0.985 131 V HN 0.239 nan 8.190 nan 0.000 0.466 132 P HA 0.224 nan 4.420 nan 0.000 0.275 132 P C -0.812 176.090 177.300 -0.665 0.000 1.228 132 P CA -0.132 62.693 63.100 -0.460 0.000 0.786 132 P CB 1.277 32.640 31.700 -0.560 0.000 0.927 133 V N 4.064 123.609 119.914 -0.614 0.000 2.384 133 V HA 0.290 4.407 4.120 -0.004 0.000 0.287 133 V C -0.327 175.446 176.094 -0.536 0.000 1.020 133 V CA -0.360 61.641 62.300 -0.499 0.000 0.850 133 V CB 0.229 31.912 31.823 -0.233 0.000 0.987 133 V HN 0.398 nan 8.190 nan 0.000 0.436 134 Y N 2.063 122.226 120.300 -0.228 0.000 2.496 134 Y HA 0.421 4.969 4.550 -0.004 0.000 0.331 134 Y C 0.752 176.705 175.900 0.088 0.000 1.140 134 Y CA -1.192 56.862 58.100 -0.076 0.000 1.166 134 Y CB 0.780 39.185 38.460 -0.093 0.000 1.249 134 Y HN 0.534 nan 8.280 nan 0.000 0.479 135 N N 1.624 120.517 118.700 0.322 0.000 2.483 135 N HA -0.065 4.672 4.740 -0.004 0.000 0.264 135 N C 0.737 176.453 175.510 0.344 0.000 1.197 135 N CA 0.164 53.367 53.050 0.254 0.000 0.927 135 N CB 0.902 39.490 38.487 0.169 0.000 1.065 135 N HN 0.820 nan 8.380 nan 0.000 0.461 136 L N 3.871 125.251 121.223 0.261 0.000 2.187 136 L HA -0.143 4.194 4.340 -0.004 0.000 0.213 136 L C 1.339 178.223 176.870 0.023 0.000 1.100 136 L CA 1.668 56.604 54.840 0.159 0.000 0.765 136 L CB -0.376 41.732 42.059 0.081 0.000 0.904 136 L HN 0.561 nan 8.230 nan 0.000 0.437 137 D N -0.022 120.401 120.400 0.039 0.000 2.190 137 D HA -0.185 4.452 4.640 -0.004 0.000 0.200 137 D C 1.265 177.530 176.300 -0.058 0.000 0.992 137 D CA 1.463 55.457 54.000 -0.011 0.000 0.854 137 D CB -0.168 40.638 40.800 0.008 0.000 0.936 137 D HN 0.472 nan 8.370 nan 0.000 0.462 138 D N -0.281 120.098 120.400 -0.035 0.000 2.339 138 D HA 0.002 4.640 4.640 -0.004 0.000 0.217 138 D C 2.004 178.157 176.300 -0.245 0.000 1.050 138 D CA -0.218 53.662 54.000 -0.200 0.000 0.856 138 D CB 0.069 40.705 40.800 -0.274 0.000 0.922 138 D HN 0.102 nan 8.370 nan 0.000 0.518 139 L N 1.390 122.462 121.223 -0.252 0.000 2.010 139 L HA -0.277 4.061 4.340 -0.004 0.000 0.219 139 L C 1.708 178.402 176.870 -0.293 0.000 1.077 139 L CA 2.006 56.532 54.840 -0.522 0.000 0.773 139 L CB -0.249 41.464 42.059 -0.577 0.000 0.892 139 L HN -0.163 nan 8.230 nan 0.000 0.436 140 E N -0.821 119.247 120.200 -0.220 0.000 2.268 140 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 140 E C 2.097 178.619 176.600 -0.130 0.000 0.995 140 E CA 1.257 57.567 56.400 -0.150 0.000 0.836 140 E CB -0.185 29.444 29.700 -0.119 0.000 0.763 140 E HN 0.807 nan 8.360 nan 0.000 0.491 141 Q N -0.843 118.837 119.800 -0.201 0.000 2.250 141 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 141 Q C 1.117 177.084 176.000 -0.055 0.000 0.941 141 Q CA 1.199 56.897 55.803 -0.174 0.000 0.872 141 Q CB -0.126 28.469 28.738 -0.239 0.000 0.965 141 Q HN 0.506 nan 8.270 nan 0.000 0.480 142 H N -0.121 118.930 119.070 -0.033 0.000 2.654 142 H HA 0.278 4.831 4.556 -0.005 0.000 0.264 142 H C -0.118 175.224 175.328 0.024 0.000 0.954 142 H CA -0.362 55.663 56.048 -0.038 0.000 1.199 142 H CB 1.291 30.977 29.762 -0.128 0.000 1.446 142 H HN -0.053 nan 8.280 nan 0.000 0.516 143 V N 2.472 122.458 119.914 0.120 0.000 2.389 143 V HA 0.047 4.165 4.120 -0.004 0.000 0.264 143 V C 0.379 176.493 176.094 0.034 0.000 1.049 143 V CA 0.376 62.721 62.300 0.075 0.000 0.932 143 V CB 1.263 33.086 31.823 -0.000 0.000 1.011 143 V HN 0.360 nan 8.190 nan 0.000 0.475 144 K N 2.335 122.760 120.400 0.043 0.000 2.378 144 K HA 0.128 4.445 4.320 -0.004 0.000 0.222 144 K C 1.170 177.783 176.600 0.021 0.000 1.178 144 K CA 0.785 57.087 56.287 0.025 0.000 0.827 144 K CB 0.239 32.756 32.500 0.028 0.000 1.412 144 K HN 0.748 nan 8.250 nan 0.000 0.443 145 D N 1.417 121.834 120.400 0.028 0.000 2.262 145 D HA -0.089 4.549 4.640 -0.004 0.000 0.212 145 D C -0.002 176.314 176.300 0.026 0.000 0.964 145 D CA 0.174 54.188 54.000 0.024 0.000 0.875 145 D CB -0.271 40.544 40.800 0.025 0.000 0.996 145 D HN 0.099 nan 8.370 nan 0.000 0.497 146 E N 1.068 121.289 120.200 0.035 0.000 2.502 146 E HA 0.041 4.388 4.350 -0.004 0.000 0.261 146 E C -0.010 176.605 176.600 0.026 0.000 0.974 146 E CA 0.253 56.675 56.400 0.037 0.000 0.936 146 E CB 1.189 30.923 29.700 0.057 0.000 0.926 146 E HN 0.044 nan 8.360 nan 0.000 0.459 147 S N 0.953 116.666 115.700 0.022 0.000 2.520 147 S HA 0.144 4.612 4.470 -0.004 0.000 0.219 147 S C 0.279 174.886 174.600 0.012 0.000 1.028 147 S CA -0.328 57.881 58.200 0.016 0.000 0.921 147 S CB 0.765 63.975 63.200 0.017 0.000 0.844 147 S HN 0.370 nan 8.310 nan 0.000 0.495 148 V N 1.924 121.846 119.914 0.013 0.000 2.495 148 V HA 0.838 4.955 4.120 -0.004 0.000 0.298 148 V C -0.427 175.669 176.094 0.004 0.000 1.031 148 V CA -0.861 61.441 62.300 0.004 0.000 0.871 148 V CB 1.365 33.189 31.823 0.002 0.000 0.988 148 V HN 0.258 nan 8.190 nan 0.000 0.432 149 A N 5.362 128.176 122.820 -0.010 0.000 2.355 149 A HA 0.893 5.211 4.320 -0.004 0.000 0.317 149 A C -0.804 176.750 177.584 -0.051 0.000 1.094 149 A CA -0.577 51.451 52.037 -0.014 0.000 0.764 149 A CB 0.883 19.875 19.000 -0.014 0.000 1.230 149 A HN 0.772 nan 8.150 nan 0.000 0.448 150 I N 2.026 122.541 120.570 -0.091 0.000 2.353 150 I HA 0.274 4.441 4.170 -0.004 0.000 0.293 150 I C -0.657 175.409 176.117 -0.086 0.000 0.992 150 I CA -0.514 60.678 61.300 -0.179 0.000 1.268 150 I CB 1.477 39.212 38.000 -0.441 0.000 1.387 150 I HN 0.486 nan 8.210 nan 0.000 0.478 151 L N 7.017 128.219 121.223 -0.036 0.000 2.295 151 L HA 0.425 4.762 4.340 -0.004 0.000 0.281 151 L C 0.391 177.290 176.870 0.048 0.000 1.018 151 L CA 0.183 55.030 54.840 0.013 0.000 0.841 151 L CB 0.885 42.959 42.059 0.025 0.000 1.218 151 L HN 0.704 nan 8.230 nan 0.000 0.424 152 T N 1.787 116.352 114.554 0.018 0.000 3.584 152 T HA 0.425 4.773 4.350 -0.004 0.000 0.259 152 T C -0.030 174.663 174.700 -0.011 0.000 1.009 152 T CA -0.153 61.944 62.100 -0.005 0.000 1.103 152 T CB -0.382 68.468 68.868 -0.030 0.000 1.099 152 T HN 0.285 nan 8.240 nan 0.000 0.539 153 V N -2.116 117.803 119.914 0.009 0.000 3.096 153 V HA 0.824 4.942 4.120 -0.004 0.000 0.319 153 V C -2.680 173.419 176.094 0.008 0.000 1.082 153 V CA -2.974 59.331 62.300 0.009 0.000 1.022 153 V CB 0.373 32.205 31.823 0.014 0.000 1.103 153 V HN 0.075 nan 8.190 nan 0.000 0.455 154 P HA 0.222 nan 4.420 nan 0.000 0.268 154 P C 0.743 178.052 177.300 0.017 0.000 1.208 154 P CA 0.571 63.677 63.100 0.010 0.000 0.777 154 P CB 0.537 32.242 31.700 0.008 0.000 0.875 155 A N 2.181 125.015 122.820 0.023 0.000 1.940 155 A HA -0.179 4.138 4.320 -0.004 0.000 0.219 155 A C 2.161 179.751 177.584 0.010 0.000 1.176 155 A CA 1.973 54.024 52.037 0.023 0.000 0.631 155 A CB -1.549 17.470 19.000 0.030 0.000 0.814 155 A HN 0.462 nan 8.150 nan 0.000 0.446 156 V N -0.467 119.452 119.914 0.008 0.000 2.568 156 V HA -0.156 3.961 4.120 -0.004 0.000 0.253 156 V C 2.521 178.614 176.094 -0.001 0.000 1.072 156 V CA 2.217 64.519 62.300 0.002 0.000 1.084 156 V CB -0.484 31.341 31.823 0.003 0.000 0.676 156 V HN 0.599 nan 8.190 nan 0.000 0.469 157 A N -1.178 121.642 122.820 0.001 0.000 2.178 157 A HA 0.413 4.731 4.320 -0.004 0.000 0.211 157 A C 2.250 179.829 177.584 -0.008 0.000 1.157 157 A CA 1.131 53.167 52.037 -0.003 0.000 0.780 157 A CB -0.378 18.624 19.000 0.002 0.000 0.828 157 A HN 0.681 nan 8.150 nan 0.000 0.476 158 A N -0.492 122.324 122.820 -0.006 0.000 1.897 158 A HA -0.120 4.197 4.320 -0.004 0.000 0.215 158 A C 2.129 179.699 177.584 -0.024 0.000 1.181 158 A CA 1.911 53.942 52.037 -0.010 0.000 0.620 158 A CB -0.374 18.623 19.000 -0.004 0.000 0.821 158 A HN 0.468 nan 8.150 nan 0.000 0.443 159 Q N 0.213 119.997 119.800 -0.027 0.000 2.049 159 Q HA -0.100 4.237 4.340 -0.004 0.000 0.198 159 Q C 2.313 178.292 176.000 -0.035 0.000 0.971 159 Q CA 2.192 57.974 55.803 -0.034 0.000 0.833 159 Q CB -0.578 28.140 28.738 -0.033 0.000 0.896 159 Q HN 0.578 nan 8.270 nan 0.000 0.434 160 S N -0.665 115.017 115.700 -0.030 0.000 2.370 160 S HA -0.143 4.324 4.470 -0.004 0.000 0.226 160 S C 1.926 176.501 174.600 -0.042 0.000 1.033 160 S CA 1.417 59.597 58.200 -0.033 0.000 1.011 160 S CB -0.402 62.782 63.200 -0.028 0.000 0.852 160 S HN 0.470 nan 8.310 nan 0.000 0.457 161 I N 1.157 121.702 120.570 -0.042 0.000 2.179 161 I HA -0.154 4.014 4.170 -0.004 0.000 0.242 161 I C 2.729 178.809 176.117 -0.061 0.000 1.088 161 I CA 1.577 62.844 61.300 -0.056 0.000 1.357 161 I CB -0.900 37.072 38.000 -0.046 0.000 1.051 161 I HN 0.318 nan 8.210 nan 0.000 0.409 162 T N 0.249 114.773 114.554 -0.050 0.000 2.665 162 T HA -0.220 4.127 4.350 -0.004 0.000 0.268 162 T C 1.498 176.165 174.700 -0.056 0.000 1.035 162 T CA 1.856 63.924 62.100 -0.052 0.000 1.151 162 T CB -0.382 68.456 68.868 -0.050 0.000 0.862 162 T HN 0.320 nan 8.240 nan 0.000 0.438 163 D N 0.740 121.109 120.400 -0.051 0.000 2.123 163 D HA -0.056 4.581 4.640 -0.004 0.000 0.196 163 D C 2.366 178.635 176.300 -0.053 0.000 0.992 163 D CA 1.008 54.979 54.000 -0.048 0.000 0.833 163 D CB -0.230 40.544 40.800 -0.042 0.000 0.954 163 D HN 0.355 nan 8.370 nan 0.000 0.455 164 R N -0.180 120.282 120.500 -0.063 0.000 2.115 164 R HA 0.068 4.405 4.340 -0.004 0.000 0.226 164 R C 2.422 178.672 176.300 -0.083 0.000 1.100 164 R CA 0.395 56.449 56.100 -0.076 0.000 0.980 164 R CB -0.122 30.122 30.300 -0.095 0.000 0.875 164 R HN 0.218 nan 8.270 nan 0.000 0.445 165 L N 0.392 121.567 121.223 -0.082 0.000 2.044 165 L HA -0.128 4.209 4.340 -0.004 0.000 0.205 165 L C 2.561 179.399 176.870 -0.054 0.000 1.075 165 L CA 0.978 55.772 54.840 -0.077 0.000 0.747 165 L CB -0.607 41.410 42.059 -0.071 0.000 0.903 165 L HN 0.135 nan 8.230 nan 0.000 0.435 166 V N -1.943 117.941 119.914 -0.049 0.000 2.343 166 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 166 V C 2.553 178.635 176.094 -0.020 0.000 1.051 166 V CA 1.678 63.956 62.300 -0.036 0.000 1.036 166 V CB -1.229 30.564 31.823 -0.050 0.000 0.654 166 V HN 0.305 nan 8.190 nan 0.000 0.451 167 A N 0.279 123.081 122.820 -0.029 0.000 2.024 167 A HA -0.068 4.249 4.320 -0.004 0.000 0.220 167 A C 1.997 179.564 177.584 -0.027 0.000 1.164 167 A CA 2.120 54.142 52.037 -0.025 0.000 0.643 167 A CB -0.705 18.275 19.000 -0.034 0.000 0.806 167 A HN 0.549 nan 8.150 nan 0.000 0.451 168 L N -0.926 120.274 121.223 -0.038 0.000 2.599 168 L HA 0.224 4.561 4.340 -0.004 0.000 0.230 168 L C 1.643 178.501 176.870 -0.020 0.000 1.141 168 L CA 0.946 55.763 54.840 -0.038 0.000 0.877 168 L CB -0.848 41.174 42.059 -0.061 0.000 1.009 168 L HN 0.633 nan 8.230 nan 0.000 0.447 169 G N -0.169 108.627 108.800 -0.007 0.000 2.160 169 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.244 169 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.244 169 G C 0.279 175.186 174.900 0.011 0.000 1.022 169 G CA -0.036 45.070 45.100 0.011 0.000 0.741 169 G HN 0.182 nan 8.290 nan 0.000 0.508 170 I N -0.023 120.545 120.570 -0.003 0.000 2.648 170 I HA 0.271 4.438 4.170 -0.004 0.000 0.284 170 I C 1.437 177.558 176.117 0.007 0.000 1.153 170 I CA 0.023 61.322 61.300 -0.003 0.000 1.426 170 I CB 1.054 39.043 38.000 -0.019 0.000 1.381 170 I HN -0.017 nan 8.210 nan 0.000 0.571 171 K N 3.833 124.242 120.400 0.014 0.000 2.348 171 K HA 0.365 4.682 4.320 -0.004 0.000 0.194 171 K C 0.509 177.114 176.600 0.007 0.000 1.052 171 K CA 0.196 56.499 56.287 0.026 0.000 1.004 171 K CB 0.463 32.987 32.500 0.040 0.000 0.873 171 K HN 0.723 nan 8.250 nan 0.000 0.523 172 G N 0.746 109.546 108.800 0.000 0.000 2.682 172 G HA2 0.653 4.610 3.960 -0.004 0.000 0.300 172 G HA3 0.653 4.610 3.960 -0.004 0.000 0.300 172 G C -1.210 173.687 174.900 -0.005 0.000 1.391 172 G CA -0.546 44.553 45.100 -0.001 0.000 0.990 172 G HN -0.018 nan 8.290 nan 0.000 0.501 173 I N 1.837 122.407 120.570 -0.001 0.000 2.447 173 I HA 0.299 4.467 4.170 -0.004 0.000 0.287 173 I C -0.454 175.680 176.117 0.029 0.000 1.023 173 I CA -0.675 60.624 61.300 -0.001 0.000 1.083 173 I CB 2.412 40.404 38.000 -0.014 0.000 1.245 173 I HN 0.258 nan 8.210 nan 0.000 0.434 174 L N 6.564 127.798 121.223 0.019 0.000 2.334 174 L HA 0.273 4.611 4.340 -0.004 0.000 0.286 174 L C 0.167 177.074 176.870 0.062 0.000 1.108 174 L CA -0.183 54.689 54.840 0.054 0.000 0.875 174 L CB -0.000 42.055 42.059 -0.006 0.000 1.246 174 L HN 0.550 nan 8.230 nan 0.000 0.439 175 N N 4.706 123.464 118.700 0.096 0.000 2.508 175 N HA 0.001 4.738 4.740 -0.004 0.000 0.253 175 N C -0.545 175.126 175.510 0.269 0.000 1.145 175 N CA 0.192 53.329 53.050 0.144 0.000 0.973 175 N CB -0.041 38.505 38.487 0.098 0.000 1.305 175 N HN 0.517 nan 8.380 nan 0.000 0.506 176 F N 3.278 123.279 119.950 0.085 0.000 2.759 176 F HA 0.172 4.695 4.527 -0.005 0.000 0.322 176 F C 0.218 176.071 175.800 0.089 0.000 1.199 176 F CA -0.507 57.549 58.000 0.094 0.000 1.272 176 F CB 0.099 39.174 39.000 0.124 0.000 1.467 176 F HN 0.302 nan 8.300 nan 0.000 0.561 177 T N -1.921 112.864 114.554 0.385 0.000 2.900 177 T HA 0.338 4.685 4.350 -0.004 0.000 0.303 177 T C -2.455 172.435 174.700 0.317 0.000 1.142 177 T CA -1.968 60.279 62.100 0.246 0.000 1.007 177 T CB 1.962 70.909 68.868 0.131 0.000 1.156 177 T HN -0.121 nan 8.240 nan 0.000 0.490 178 P HA 0.192 nan 4.420 nan 0.000 0.239 178 P C 0.510 177.890 177.300 0.134 0.000 1.184 178 P CA 0.149 63.382 63.100 0.222 0.000 0.760 178 P CB -0.488 31.286 31.700 0.124 0.000 0.884 179 A N 1.061 123.916 122.820 0.058 0.000 2.388 179 A HA 0.345 4.662 4.320 -0.004 0.000 0.257 179 A C 0.453 177.934 177.584 -0.173 0.000 1.095 179 A CA -0.325 51.691 52.037 -0.035 0.000 0.791 179 A CB 0.238 19.222 19.000 -0.028 0.000 1.029 179 A HN -0.083 nan 8.150 nan 0.000 0.489 180 R N 2.203 122.613 120.500 -0.151 0.000 2.207 180 R HA 0.366 4.703 4.340 -0.004 0.000 0.334 180 R C -0.848 175.365 176.300 -0.146 0.000 1.013 180 R CA -0.209 55.768 56.100 -0.205 0.000 0.858 180 R CB 0.250 30.473 30.300 -0.129 0.000 1.094 180 R HN 0.664 nan 8.270 nan 0.000 0.457 181 L N 3.013 124.137 121.223 -0.164 0.000 2.326 181 L HA 0.325 4.662 4.340 -0.004 0.000 0.278 181 L C 0.289 177.105 176.870 -0.092 0.000 1.092 181 L CA -0.405 54.368 54.840 -0.111 0.000 0.810 181 L CB 0.736 42.731 42.059 -0.106 0.000 1.153 181 L HN 0.456 nan 8.230 nan 0.000 0.439 182 N N 2.475 121.132 118.700 -0.073 0.000 2.439 182 N HA 0.460 5.197 4.740 -0.004 0.000 0.249 182 N C -0.885 174.584 175.510 -0.069 0.000 1.003 182 N CA -0.421 52.591 53.050 -0.064 0.000 0.942 182 N CB 1.504 39.961 38.487 -0.050 0.000 1.115 182 N HN 0.357 nan 8.380 nan 0.000 0.505 183 V N 0.182 120.048 119.914 -0.080 0.000 3.159 183 V HA 0.683 4.800 4.120 -0.004 0.000 0.308 183 V C -2.593 173.427 176.094 -0.122 0.000 1.190 183 V CA -2.192 60.046 62.300 -0.103 0.000 1.037 183 V CB 1.148 32.898 31.823 -0.122 0.000 1.060 183 V HN 0.350 nan 8.190 nan 0.000 0.437 184 P HA 0.232 nan 4.420 nan 0.000 0.269 184 P C 0.742 177.888 177.300 -0.257 0.000 1.215 184 P CA -0.016 62.964 63.100 -0.200 0.000 0.780 184 P CB 0.602 32.136 31.700 -0.277 0.000 0.898 185 E N 0.973 121.107 120.200 -0.110 0.000 2.160 185 E HA -0.262 4.085 4.350 -0.004 0.000 0.195 185 E C 1.355 177.932 176.600 -0.039 0.000 0.991 185 E CA 0.894 57.266 56.400 -0.047 0.000 0.810 185 E CB -0.059 29.657 29.700 0.026 0.000 0.742 185 E HN 0.596 nan 8.360 nan 0.000 0.466 186 H N -0.653 118.411 119.070 -0.011 0.000 2.547 186 H HA 0.061 4.615 4.556 -0.004 0.000 0.266 186 H C 0.396 175.718 175.328 -0.010 0.000 0.988 186 H CA -0.030 56.012 56.048 -0.010 0.000 1.147 186 H CB -0.049 29.706 29.762 -0.010 0.000 1.365 186 H HN 0.023 nan 8.280 nan 0.000 0.589 187 I N 2.693 123.080 120.570 -0.304 0.000 2.352 187 I HA 0.158 4.325 4.170 -0.004 0.000 0.290 187 I C 0.751 176.820 176.117 -0.080 0.000 1.036 187 I CA -0.449 60.743 61.300 -0.180 0.000 1.336 187 I CB 1.065 38.931 38.000 -0.225 0.000 1.407 187 I HN 0.129 nan 8.210 nan 0.000 0.497 188 R N 6.983 127.465 120.500 -0.030 0.000 2.234 188 R HA 0.427 4.764 4.340 -0.004 0.000 0.324 188 R C -0.887 175.415 176.300 0.003 0.000 1.054 188 R CA -0.463 55.634 56.100 -0.006 0.000 0.912 188 R CB 0.624 30.930 30.300 0.010 0.000 1.030 188 R HN 0.422 nan 8.270 nan 0.000 0.455 189 I N 4.553 125.129 120.570 0.010 0.000 2.354 189 I HA 0.171 4.339 4.170 -0.004 0.000 0.292 189 I C -0.381 175.788 176.117 0.087 0.000 0.989 189 I CA -0.737 60.578 61.300 0.026 0.000 1.188 189 I CB 1.220 39.209 38.000 -0.018 0.000 1.342 189 I HN 0.695 nan 8.210 nan 0.000 0.457 190 H N 5.767 124.841 119.070 0.007 0.000 2.541 190 H HA 0.293 4.846 4.556 -0.005 0.000 0.316 190 H C -0.726 174.637 175.328 0.059 0.000 1.043 190 H CA -0.132 55.925 56.048 0.015 0.000 1.232 190 H CB 0.526 30.282 29.762 -0.011 0.000 1.406 190 H HN 0.542 nan 8.280 nan 0.000 0.469 191 H N 6.987 125.781 119.070 -0.461 0.000 2.597 191 H HA 0.306 4.859 4.556 -0.004 0.000 0.303 191 H C -0.665 174.385 175.328 -0.464 0.000 1.057 191 H CA -0.715 55.132 56.048 -0.335 0.000 1.261 191 H CB 0.500 30.152 29.762 -0.182 0.000 1.397 191 H HN 0.590 nan 8.280 nan 0.000 0.461 192 I N 4.959 125.189 120.570 -0.567 0.000 2.362 192 I HA 0.173 4.340 4.170 -0.004 0.000 0.289 192 I C -0.775 175.019 176.117 -0.538 0.000 0.994 192 I CA -0.372 60.522 61.300 -0.677 0.000 1.158 192 I CB 1.727 39.149 38.000 -0.963 0.000 1.315 192 I HN 0.631 nan 8.210 nan 0.000 0.451 193 D N 4.447 124.585 120.400 -0.436 0.000 2.977 193 D HA 0.245 4.882 4.640 -0.004 0.000 0.220 193 D C 0.206 176.458 176.300 -0.081 0.000 1.267 193 D CA -0.591 53.294 54.000 -0.193 0.000 0.884 193 D CB 1.990 42.590 40.800 -0.333 0.000 1.667 193 D HN 0.299 nan 8.370 nan 0.000 0.536 194 L N 4.124 125.374 121.223 0.045 0.000 1.989 194 L HA 0.034 4.372 4.340 -0.004 0.000 0.211 194 L C 2.101 178.985 176.870 0.023 0.000 1.071 194 L CA 2.691 57.560 54.840 0.048 0.000 0.749 194 L CB -0.775 41.334 42.059 0.084 0.000 0.890 194 L HN 0.667 nan 8.230 nan 0.000 0.431 195 A N -1.304 121.533 122.820 0.028 0.000 1.865 195 A HA -0.183 4.135 4.320 -0.004 0.000 0.217 195 A C 2.284 179.878 177.584 0.018 0.000 1.191 195 A CA 2.205 54.260 52.037 0.030 0.000 0.623 195 A CB -1.232 17.791 19.000 0.039 0.000 0.826 195 A HN 0.302 nan 8.150 nan 0.000 0.444 196 V N -0.033 119.876 119.914 -0.008 0.000 2.252 196 V HA -0.296 3.822 4.120 -0.004 0.000 0.249 196 V C 2.638 178.717 176.094 -0.026 0.000 1.056 196 V CA 2.624 64.910 62.300 -0.023 0.000 1.022 196 V CB -0.792 30.985 31.823 -0.078 0.000 0.641 196 V HN 0.711 nan 8.190 nan 0.000 0.445 197 E N 0.034 120.206 120.200 -0.047 0.000 2.077 197 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 197 E C 2.038 178.645 176.600 0.012 0.000 0.989 197 E CA 1.390 57.772 56.400 -0.030 0.000 0.800 197 E CB -0.358 29.313 29.700 -0.049 0.000 0.746 197 E HN 0.557 nan 8.360 nan 0.000 0.452 198 L N 0.207 121.445 121.223 0.025 0.000 2.093 198 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 198 L C 2.738 179.655 176.870 0.077 0.000 1.085 198 L CA 1.414 56.284 54.840 0.050 0.000 0.755 198 L CB -0.359 41.729 42.059 0.048 0.000 0.904 198 L HN 0.273 nan 8.230 nan 0.000 0.435 199 Q N -0.729 119.114 119.800 0.072 0.000 2.096 199 Q HA -0.248 4.090 4.340 -0.004 0.000 0.204 199 Q C 2.393 178.480 176.000 0.145 0.000 0.982 199 Q CA 1.998 57.862 55.803 0.101 0.000 0.850 199 Q CB -0.018 28.762 28.738 0.071 0.000 0.901 199 Q HN 0.395 nan 8.270 nan 0.000 0.422 200 S N -0.055 115.707 115.700 0.104 0.000 2.348 200 S HA -0.164 4.303 4.470 -0.004 0.000 0.221 200 S C 1.861 176.585 174.600 0.208 0.000 1.033 200 S CA 1.249 59.522 58.200 0.122 0.000 1.010 200 S CB -0.365 62.866 63.200 0.051 0.000 0.891 200 S HN 0.455 nan 8.310 nan 0.000 0.442 201 L N 1.738 123.053 121.223 0.153 0.000 2.017 201 L HA -0.001 4.336 4.340 -0.004 0.000 0.208 201 L C 2.308 179.331 176.870 0.254 0.000 1.073 201 L CA 1.711 56.654 54.840 0.172 0.000 0.745 201 L CB -0.800 41.312 42.059 0.090 0.000 0.894 201 L HN 0.229 nan 8.230 nan 0.000 0.432 202 V N -0.918 119.120 119.914 0.208 0.000 2.332 202 V HA -0.358 3.760 4.120 -0.004 0.000 0.248 202 V C 2.284 178.532 176.094 0.256 0.000 1.055 202 V CA 2.258 64.674 62.300 0.194 0.000 1.038 202 V CB -0.975 30.934 31.823 0.143 0.000 0.651 202 V HN 0.633 nan 8.190 nan 0.000 0.450 203 Y N -0.191 120.232 120.300 0.203 0.000 2.181 203 Y HA -0.303 4.244 4.550 -0.005 0.000 0.288 203 Y C 2.278 178.389 175.900 0.350 0.000 1.146 203 Y CA 2.039 60.294 58.100 0.257 0.000 1.164 203 Y CB -0.372 38.184 38.460 0.160 0.000 0.982 203 Y HN 0.259 nan 8.280 nan 0.000 0.515 204 F N 0.333 120.554 119.950 0.451 0.000 2.091 204 F HA -0.315 4.210 4.527 -0.003 0.000 0.299 204 F C 1.846 177.811 175.800 0.274 0.000 1.103 204 F CA 2.027 60.300 58.000 0.455 0.000 1.228 204 F CB -0.473 38.700 39.000 0.288 0.000 0.984 204 F HN 0.021 nan 8.300 nan 0.000 0.477 205 L N -0.175 121.248 121.223 0.334 0.000 2.156 205 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 205 L C 2.300 179.135 176.870 -0.058 0.000 1.095 205 L CA 1.292 56.236 54.840 0.173 0.000 0.770 205 L CB -0.613 41.560 42.059 0.189 0.000 0.914 205 L HN 0.073 nan 8.230 nan 0.000 0.439 206 K N -1.018 119.309 120.400 -0.123 0.000 2.228 206 K HA -0.067 4.250 4.320 -0.004 0.000 0.202 206 K C 1.588 177.807 176.600 -0.635 0.000 1.051 206 K CA 0.912 57.001 56.287 -0.331 0.000 0.960 206 K CB 0.101 32.398 32.500 -0.338 0.000 0.743 206 K HN 0.382 nan 8.250 nan 0.000 0.458 207 H N -2.522 116.205 119.070 -0.571 0.000 2.855 207 H HA 0.107 4.660 4.556 -0.005 0.000 0.259 207 H C 0.165 174.864 175.328 -1.048 0.000 0.972 207 H CA 0.550 56.056 56.048 -0.904 0.000 1.213 207 H CB 0.598 29.562 29.762 -1.331 0.000 1.451 207 H HN 0.086 nan 8.280 nan 0.000 0.484 208 Y N -0.326 119.714 120.300 -0.432 0.000 2.675 208 Y HA 0.357 4.904 4.550 -0.005 0.000 0.248 208 Y C 0.745 176.371 175.900 -0.457 0.000 1.161 208 Y CA -0.529 57.234 58.100 -0.562 0.000 1.203 208 Y CB 0.483 38.386 38.460 -0.928 0.000 1.262 208 Y HN -0.069 nan 8.280 nan 0.000 0.544 209 S N 0.000 115.566 115.700 -0.223 0.000 2.498 209 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 209 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 209 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517