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 2hoq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVIFFDLD DTLVDTSKLA EIARKNAIEN MIRHGLPVDF ETAYSELIEL DATA SEQUENCE IKEYGSNFPY HFDYLLRRLD LPYNPKWISA GVIAYHNTKF AYLREVPGAR DATA SEQUENCE KVLIRLKELG YELGIITDGN PVKQWEKILR LELDDFFEHV IISDFEGVKK DATA SEQUENCE PHPKIFKKAL KAFNVKPEEA LMVGDRLYSD IYGAKRVGMK TVWFRYGKHS DATA SEQUENCE ERELEYRKYA DYEIDNLESL LEVLARESSS NKKVHPP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N 3.280 123.244 119.914 0.084 0.000 2.450 2 V HA 0.292 4.398 4.120 -0.024 0.000 0.281 2 V C 1.020 177.212 176.094 0.164 0.000 1.019 2 V CA 0.512 62.873 62.300 0.103 0.000 1.062 2 V CB 0.897 32.776 31.823 0.093 0.000 0.979 2 V HN 0.980 nan 8.190 nan 0.000 0.477 3 K N 3.423 123.882 120.400 0.097 0.000 2.399 3 K HA 0.330 4.636 4.320 -0.024 0.000 0.196 3 K C -0.232 176.405 176.600 0.063 0.000 1.117 3 K CA 0.377 56.716 56.287 0.087 0.000 0.965 3 K CB 0.942 33.468 32.500 0.044 0.000 0.983 3 K HN 0.482 nan 8.250 nan 0.000 0.531 4 V N 1.804 121.669 119.914 -0.082 0.000 2.656 4 V HA 0.489 4.594 4.120 -0.024 0.000 0.307 4 V C -0.804 175.007 176.094 -0.472 0.000 1.051 4 V CA -0.874 61.203 62.300 -0.371 0.000 0.893 4 V CB 2.206 33.596 31.823 -0.722 0.000 0.999 4 V HN -0.018 nan 8.190 nan 0.000 0.426 5 I N 4.360 124.616 120.570 -0.523 0.000 2.406 5 I HA 0.508 4.664 4.170 -0.024 0.000 0.290 5 I C -1.127 174.657 176.117 -0.555 0.000 0.999 5 I CA -0.243 60.755 61.300 -0.503 0.000 1.124 5 I CB 1.617 39.355 38.000 -0.437 0.000 1.289 5 I HN 0.388 nan 8.210 nan 0.000 0.441 6 F N 5.494 125.259 119.950 -0.308 0.000 2.450 6 F HA 0.596 5.109 4.527 -0.023 0.000 0.332 6 F C -0.297 175.312 175.800 -0.317 0.000 1.093 6 F CA -0.492 57.413 58.000 -0.158 0.000 1.003 6 F CB 1.291 40.252 39.000 -0.065 0.000 1.151 6 F HN 0.151 nan 8.300 nan 0.000 0.474 7 F N 0.570 120.643 119.950 0.205 0.000 2.577 7 F HA 0.323 4.836 4.527 -0.025 0.000 0.318 7 F C -0.020 175.807 175.800 0.046 0.000 1.065 7 F CA -1.057 57.002 58.000 0.097 0.000 0.929 7 F CB 1.481 40.510 39.000 0.048 0.000 1.237 7 F HN 0.328 nan 8.300 nan 0.000 0.468 8 D N 1.092 121.646 120.400 0.257 0.000 2.354 8 D HA 0.228 4.854 4.640 -0.024 0.000 0.247 8 D C 0.455 176.820 176.300 0.109 0.000 1.138 8 D CA -0.050 54.039 54.000 0.149 0.000 0.958 8 D CB 1.176 42.080 40.800 0.174 0.000 1.144 8 D HN 0.501 nan 8.370 nan 0.000 0.458 9 L N 0.500 121.739 121.223 0.027 0.000 2.194 9 L HA 0.103 4.429 4.340 -0.024 0.000 0.197 9 L C 0.136 177.027 176.870 0.035 0.000 1.106 9 L CA 0.259 55.085 54.840 -0.024 0.000 0.785 9 L CB -0.059 41.949 42.059 -0.086 0.000 0.960 9 L HN 0.430 nan 8.230 nan 0.000 0.465 10 D N 1.797 122.229 120.400 0.053 0.000 2.450 10 D HA -0.021 4.605 4.640 -0.024 0.000 0.247 10 D C -0.183 176.212 176.300 0.158 0.000 1.162 10 D CA 0.557 54.611 54.000 0.090 0.000 0.879 10 D CB 0.821 41.667 40.800 0.077 0.000 1.163 10 D HN 0.241 nan 8.370 nan 0.000 0.472 11 D N 1.453 121.972 120.400 0.197 0.000 3.059 11 D HA -0.157 4.469 4.640 -0.024 0.000 0.220 11 D C 0.812 177.358 176.300 0.410 0.000 1.169 11 D CA 1.220 55.418 54.000 0.329 0.000 0.902 11 D CB -1.102 39.883 40.800 0.307 0.000 1.116 11 D HN 0.412 nan 8.370 nan 0.000 0.417 12 T N -1.441 113.281 114.554 0.281 0.000 3.280 12 T HA 0.260 4.596 4.350 -0.024 0.000 0.256 12 T C 1.958 176.677 174.700 0.031 0.000 0.995 12 T CA 0.042 62.305 62.100 0.273 0.000 1.144 12 T CB 0.438 69.481 68.868 0.292 0.000 1.140 12 T HN 0.025 nan 8.240 nan 0.000 0.423 13 L N 0.877 122.103 121.223 0.005 0.000 2.316 13 L HA 0.361 4.687 4.340 -0.024 0.000 0.207 13 L C 0.007 176.843 176.870 -0.057 0.000 1.070 13 L CA 0.351 55.127 54.840 -0.105 0.000 0.820 13 L CB 0.511 42.483 42.059 -0.145 0.000 0.992 13 L HN 0.043 nan 8.230 nan 0.000 0.466 14 V N -0.259 119.658 119.914 0.005 0.000 2.513 14 V HA 0.190 4.295 4.120 -0.024 0.000 0.299 14 V C -0.479 175.667 176.094 0.088 0.000 1.035 14 V CA -0.670 61.648 62.300 0.029 0.000 0.889 14 V CB 1.973 33.809 31.823 0.021 0.000 0.988 14 V HN -0.002 nan 8.190 nan 0.000 0.440 15 D N 2.907 123.365 120.400 0.096 0.000 2.801 15 D HA 0.101 4.726 4.640 -0.024 0.000 0.232 15 D C 1.425 177.806 176.300 0.135 0.000 1.128 15 D CA 0.246 54.341 54.000 0.159 0.000 1.003 15 D CB 0.425 41.310 40.800 0.142 0.000 1.110 15 D HN 0.661 nan 8.370 nan 0.000 0.477 16 T N -1.128 113.502 114.554 0.126 0.000 2.674 16 T HA -0.141 4.194 4.350 -0.024 0.000 0.265 16 T C 2.067 176.825 174.700 0.097 0.000 1.039 16 T CA 1.088 63.248 62.100 0.101 0.000 1.150 16 T CB 0.031 68.955 68.868 0.092 0.000 0.864 16 T HN 0.187 nan 8.240 nan 0.000 0.427 17 S N 1.038 116.796 115.700 0.098 0.000 2.368 17 S HA -0.061 4.395 4.470 -0.024 0.000 0.225 17 S C 2.079 176.719 174.600 0.066 0.000 1.030 17 S CA 1.015 59.256 58.200 0.070 0.000 0.999 17 S CB -0.190 63.030 63.200 0.033 0.000 0.844 17 S HN 0.475 nan 8.310 nan 0.000 0.459 18 K N 0.568 121.010 120.400 0.070 0.000 2.057 18 K HA -0.027 4.278 4.320 -0.024 0.000 0.206 18 K C 2.105 178.752 176.600 0.079 0.000 1.050 18 K CA 0.902 57.227 56.287 0.063 0.000 0.935 18 K CB -0.345 32.199 32.500 0.073 0.000 0.715 18 K HN 0.185 nan 8.250 nan 0.000 0.439 19 L N 1.153 122.429 121.223 0.088 0.000 2.046 19 L HA -0.130 4.195 4.340 -0.024 0.000 0.208 19 L C 2.187 179.101 176.870 0.073 0.000 1.077 19 L CA 1.769 56.663 54.840 0.090 0.000 0.747 19 L CB -0.622 41.487 42.059 0.083 0.000 0.896 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 A N -0.856 122.013 122.820 0.082 0.000 1.902 20 A HA -0.266 4.040 4.320 -0.024 0.000 0.217 20 A C 2.335 180.019 177.584 0.166 0.000 1.181 20 A CA 1.803 53.908 52.037 0.113 0.000 0.623 20 A CB -0.754 18.329 19.000 0.139 0.000 0.818 20 A HN 0.634 nan 8.150 nan 0.000 0.443 21 E N -0.106 120.182 120.200 0.148 0.000 2.051 21 E HA -0.186 4.149 4.350 -0.024 0.000 0.192 21 E C 1.925 178.636 176.600 0.184 0.000 0.991 21 E CA 1.469 57.980 56.400 0.186 0.000 0.799 21 E CB -0.233 29.550 29.700 0.138 0.000 0.748 21 E HN 0.662 nan 8.360 nan 0.000 0.449 22 I N 1.030 121.679 120.570 0.132 0.000 2.286 22 I HA -0.242 3.914 4.170 -0.024 0.000 0.248 22 I C 2.632 178.841 176.117 0.154 0.000 1.115 22 I CA 0.950 62.325 61.300 0.124 0.000 1.392 22 I CB -0.337 37.739 38.000 0.128 0.000 1.065 22 I HN 0.172 nan 8.210 nan 0.000 0.418 23 A N 0.959 123.853 122.820 0.123 0.000 1.902 23 A HA -0.199 4.106 4.320 -0.024 0.000 0.217 23 A C 2.410 180.198 177.584 0.340 0.000 1.181 23 A CA 1.461 53.539 52.037 0.068 0.000 0.623 23 A CB -0.521 18.257 19.000 -0.369 0.000 0.818 23 A HN 0.320 nan 8.150 nan 0.000 0.443 24 R N -0.289 120.469 120.500 0.429 0.000 2.075 24 R HA -0.089 4.237 4.340 -0.024 0.000 0.232 24 R C 2.215 178.799 176.300 0.473 0.000 1.126 24 R CA 1.578 57.998 56.100 0.534 0.000 0.963 24 R CB -0.295 30.304 30.300 0.498 0.000 0.858 24 R HN 0.505 nan 8.270 nan 0.000 0.435 25 K N 0.333 120.927 120.400 0.323 0.000 2.057 25 K HA -0.091 4.215 4.320 -0.024 0.000 0.207 25 K C 1.822 178.575 176.600 0.255 0.000 1.049 25 K CA 1.309 57.713 56.287 0.195 0.000 0.931 25 K CB -0.124 32.368 32.500 -0.013 0.000 0.714 25 K HN 0.093 nan 8.250 nan 0.000 0.440 26 N N 0.920 119.731 118.700 0.184 0.000 2.166 26 N HA -0.123 4.603 4.740 -0.024 0.000 0.186 26 N C 1.637 177.242 175.510 0.157 0.000 1.019 26 N CA 1.253 54.386 53.050 0.139 0.000 0.856 26 N CB -0.330 38.228 38.487 0.118 0.000 0.993 26 N HN 0.198 nan 8.380 nan 0.000 0.426 27 A N 1.412 124.366 122.820 0.224 0.000 1.883 27 A HA -0.114 4.191 4.320 -0.024 0.000 0.217 27 A C 2.083 179.685 177.584 0.030 0.000 1.186 27 A CA 1.019 53.130 52.037 0.123 0.000 0.624 27 A CB -0.502 18.665 19.000 0.279 0.000 0.822 27 A HN 0.119 nan 8.150 nan 0.000 0.444 28 I N 0.209 120.880 120.570 0.169 0.000 2.226 28 I HA -0.175 3.980 4.170 -0.024 0.000 0.245 28 I C 2.392 178.616 176.117 0.178 0.000 1.100 28 I CA 1.301 62.696 61.300 0.157 0.000 1.374 28 I CB -1.521 36.617 38.000 0.231 0.000 1.057 28 I HN 0.379 nan 8.210 nan 0.000 0.413 29 E N 0.407 120.751 120.200 0.241 0.000 2.077 29 E HA -0.230 4.106 4.350 -0.024 0.000 0.193 29 E C 1.924 178.556 176.600 0.053 0.000 0.989 29 E CA 0.948 57.424 56.400 0.127 0.000 0.800 29 E CB -0.503 29.201 29.700 0.007 0.000 0.746 29 E HN 0.589 nan 8.360 nan 0.000 0.452 30 N N 0.002 118.737 118.700 0.058 0.000 2.244 30 N HA -0.076 4.649 4.740 -0.024 0.000 0.183 30 N C 1.960 177.529 175.510 0.099 0.000 1.016 30 N CA 0.548 53.646 53.050 0.080 0.000 0.866 30 N CB 0.055 38.600 38.487 0.097 0.000 0.980 30 N HN 0.119 nan 8.380 nan 0.000 0.430 31 M N 0.429 120.032 119.600 0.005 0.000 2.117 31 M HA -0.138 4.328 4.480 -0.024 0.000 0.262 31 M C 2.028 178.256 176.300 -0.121 0.000 1.065 31 M CA 1.323 56.590 55.300 -0.055 0.000 1.114 31 M CB -0.200 32.310 32.600 -0.150 0.000 1.361 31 M HN 0.161 nan 8.290 nan 0.000 0.408 32 I N -0.459 120.053 120.570 -0.096 0.000 2.226 32 I HA -0.293 3.863 4.170 -0.024 0.000 0.245 32 I C 2.659 178.719 176.117 -0.095 0.000 1.100 32 I CA 1.196 62.423 61.300 -0.121 0.000 1.374 32 I CB -0.471 37.508 38.000 -0.035 0.000 1.057 32 I HN 0.304 nan 8.210 nan 0.000 0.413 33 R N 0.246 120.705 120.500 -0.069 0.000 2.127 33 R HA -0.181 4.145 4.340 -0.024 0.000 0.238 33 R C 1.671 177.848 176.300 -0.205 0.000 1.134 33 R CA 1.388 57.405 56.100 -0.138 0.000 0.975 33 R CB -0.149 30.051 30.300 -0.167 0.000 0.865 33 R HN 0.449 nan 8.270 nan 0.000 0.447 34 H N -1.762 117.312 119.070 0.006 0.000 2.517 34 H HA 0.182 4.723 4.556 -0.024 0.000 0.282 34 H C 0.825 176.260 175.328 0.178 0.000 1.023 34 H CA 0.855 56.961 56.048 0.097 0.000 1.169 34 H CB 1.259 31.113 29.762 0.153 0.000 1.454 34 H HN 0.603 nan 8.280 nan 0.000 0.556 35 G N 0.732 109.566 108.800 0.057 0.000 2.284 35 G HA2 -0.239 3.707 3.960 -0.024 0.000 0.201 35 G HA3 -0.239 3.707 3.960 -0.024 0.000 0.201 35 G C 0.163 174.752 174.900 -0.518 0.000 0.998 35 G CA -0.234 44.895 45.100 0.048 0.000 0.651 35 G HN 0.259 nan 8.290 nan 0.000 0.489 36 L N 3.992 124.567 121.223 -1.081 0.000 2.700 36 L HA 0.328 4.653 4.340 -0.024 0.000 0.272 36 L C -1.060 175.449 176.870 -0.600 0.000 1.176 36 L CA -0.565 53.518 54.840 -1.262 0.000 0.961 36 L CB 0.158 41.750 42.059 -0.778 0.000 1.249 36 L HN 0.088 nan 8.230 nan 0.000 0.487 37 P HA 0.077 nan 4.420 nan 0.000 0.228 37 P C -1.034 176.180 177.300 -0.143 0.000 1.748 37 P CA 0.185 63.161 63.100 -0.207 0.000 0.909 37 P CB -0.027 31.611 31.700 -0.103 0.000 1.882 38 V N 0.812 120.636 119.914 -0.150 0.000 2.971 38 V HA 0.217 4.322 4.120 -0.024 0.000 0.309 38 V C 0.040 176.103 176.094 -0.052 0.000 1.130 38 V CA -0.970 61.278 62.300 -0.087 0.000 0.964 38 V CB 2.779 34.546 31.823 -0.093 0.000 1.029 38 V HN 0.249 nan 8.190 nan 0.000 0.427 39 D N 1.658 122.049 120.400 -0.015 0.000 2.339 39 D HA 0.071 4.696 4.640 -0.024 0.000 0.245 39 D C 1.013 177.351 176.300 0.063 0.000 1.115 39 D CA -0.394 53.626 54.000 0.033 0.000 0.917 39 D CB 1.697 42.521 40.800 0.040 0.000 1.192 39 D HN 0.377 nan 8.370 nan 0.000 0.428 40 F N 1.012 120.957 119.950 -0.010 0.000 2.065 40 F HA -0.264 4.249 4.527 -0.024 0.000 0.298 40 F C 2.251 178.091 175.800 0.065 0.000 1.112 40 F CA 1.904 59.912 58.000 0.015 0.000 1.212 40 F CB -0.076 38.917 39.000 -0.013 0.000 0.975 40 F HN 0.393 nan 8.300 nan 0.000 0.476 41 E N 0.078 120.326 120.200 0.081 0.000 2.070 41 E HA -0.205 4.131 4.350 -0.024 0.000 0.197 41 E C 2.127 178.686 176.600 -0.068 0.000 1.004 41 E CA 2.183 58.591 56.400 0.012 0.000 0.805 41 E CB -0.641 29.117 29.700 0.095 0.000 0.744 41 E HN 0.464 nan 8.360 nan 0.000 0.451 42 T N 0.844 115.370 114.554 -0.046 0.000 2.701 42 T HA -0.072 4.264 4.350 -0.024 0.000 0.263 42 T C 1.897 176.547 174.700 -0.084 0.000 1.040 42 T CA 1.875 63.945 62.100 -0.050 0.000 1.147 42 T CB -0.442 68.409 68.868 -0.028 0.000 0.865 42 T HN 0.342 nan 8.240 nan 0.000 0.426 43 A N 0.541 123.298 122.820 -0.105 0.000 1.883 43 A HA -0.132 4.174 4.320 -0.024 0.000 0.217 43 A C 2.147 179.654 177.584 -0.127 0.000 1.186 43 A CA 1.709 53.686 52.037 -0.100 0.000 0.624 43 A CB -1.074 17.872 19.000 -0.089 0.000 0.822 43 A HN 0.573 nan 8.150 nan 0.000 0.444 44 Y N 1.245 121.288 120.300 -0.428 0.000 2.200 44 Y HA -0.144 4.392 4.550 -0.023 0.000 0.290 44 Y C 2.759 178.526 175.900 -0.222 0.000 1.137 44 Y CA 1.445 59.289 58.100 -0.427 0.000 1.163 44 Y CB -0.422 37.506 38.460 -0.887 0.000 0.988 44 Y HN 0.310 nan 8.280 nan 0.000 0.518 45 S N 0.173 115.741 115.700 -0.220 0.000 2.368 45 S HA -0.176 4.280 4.470 -0.024 0.000 0.225 45 S C 1.778 176.267 174.600 -0.184 0.000 1.030 45 S CA 1.441 59.522 58.200 -0.198 0.000 0.999 45 S CB -0.233 62.915 63.200 -0.087 0.000 0.844 45 S HN 0.492 nan 8.310 nan 0.000 0.459 46 E N 0.969 121.092 120.200 -0.129 0.000 2.106 46 E HA -0.058 4.278 4.350 -0.024 0.000 0.192 46 E C 2.101 178.646 176.600 -0.090 0.000 0.984 46 E CA 0.467 56.820 56.400 -0.078 0.000 0.806 46 E CB -0.482 29.198 29.700 -0.033 0.000 0.750 46 E HN 0.356 nan 8.360 nan 0.000 0.458 47 L N 1.150 122.290 121.223 -0.138 0.000 2.017 47 L HA -0.159 4.167 4.340 -0.024 0.000 0.208 47 L C 2.085 178.819 176.870 -0.227 0.000 1.073 47 L CA 1.373 56.130 54.840 -0.137 0.000 0.745 47 L CB -0.473 41.518 42.059 -0.114 0.000 0.894 47 L HN 0.013 nan 8.230 nan 0.000 0.432 48 I N -0.171 120.193 120.570 -0.344 0.000 2.179 48 I HA -0.217 3.938 4.170 -0.024 0.000 0.242 48 I C 2.522 178.536 176.117 -0.172 0.000 1.088 48 I CA 1.169 62.287 61.300 -0.305 0.000 1.357 48 I CB -1.407 36.372 38.000 -0.369 0.000 1.051 48 I HN 0.352 nan 8.210 nan 0.000 0.409 49 E N 0.425 120.547 120.200 -0.130 0.000 2.110 49 E HA -0.206 4.129 4.350 -0.024 0.000 0.193 49 E C 2.213 178.801 176.600 -0.021 0.000 0.988 49 E CA 0.838 57.199 56.400 -0.066 0.000 0.804 49 E CB -0.533 29.140 29.700 -0.045 0.000 0.745 49 E HN 0.322 nan 8.360 nan 0.000 0.458 50 L N 0.888 122.108 121.223 -0.005 0.000 2.083 50 L HA -0.107 4.219 4.340 -0.024 0.000 0.209 50 L C 2.197 179.118 176.870 0.085 0.000 1.083 50 L CA 1.261 56.156 54.840 0.093 0.000 0.752 50 L CB -0.302 41.804 42.059 0.078 0.000 0.899 50 L HN 0.054 nan 8.230 nan 0.000 0.433 51 I N -0.827 119.698 120.570 -0.074 0.000 2.315 51 I HA -0.228 3.927 4.170 -0.024 0.000 0.248 51 I C 2.049 178.155 176.117 -0.019 0.000 1.117 51 I CA 0.797 62.027 61.300 -0.116 0.000 1.404 51 I CB -0.366 37.473 38.000 -0.269 0.000 1.071 51 I HN 0.181 nan 8.210 nan 0.000 0.419 52 K N 0.660 121.036 120.400 -0.039 0.000 2.296 52 K HA -0.068 4.238 4.320 -0.024 0.000 0.200 52 K C 1.745 178.317 176.600 -0.047 0.000 1.048 52 K CA 1.007 57.271 56.287 -0.038 0.000 0.966 52 K CB -0.113 32.358 32.500 -0.049 0.000 0.754 52 K HN 0.444 nan 8.250 nan 0.000 0.466 53 E N -0.959 119.217 120.200 -0.039 0.000 2.140 53 E HA -0.026 4.310 4.350 -0.024 0.000 0.191 53 E C 1.030 177.448 176.600 -0.303 0.000 0.973 53 E CA 0.619 56.934 56.400 -0.143 0.000 0.829 53 E CB 0.148 29.783 29.700 -0.109 0.000 0.781 53 E HN 0.273 nan 8.360 nan 0.000 0.466 54 Y N -0.354 119.839 120.300 -0.179 0.000 2.442 54 Y HA 0.289 4.826 4.550 -0.022 0.000 0.250 54 Y C 0.705 176.518 175.900 -0.145 0.000 1.113 54 Y CA 0.350 58.251 58.100 -0.331 0.000 1.273 54 Y CB 1.712 39.691 38.460 -0.801 0.000 1.138 54 Y HN 0.009 nan 8.280 nan 0.000 0.522 55 G N -0.067 108.794 108.800 0.101 0.000 2.650 55 G HA2 -0.200 3.746 3.960 -0.024 0.000 0.686 55 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.686 55 G C 0.643 175.676 174.900 0.222 0.000 1.205 55 G CA -0.223 44.950 45.100 0.122 0.000 0.781 55 G HN 0.293 nan 8.290 nan 0.000 0.648 56 S N -0.442 115.342 115.700 0.140 0.000 2.399 56 S HA -0.122 4.334 4.470 -0.024 0.000 0.231 56 S C 1.459 176.187 174.600 0.214 0.000 1.022 56 S CA 1.640 59.928 58.200 0.147 0.000 0.983 56 S CB -0.356 62.892 63.200 0.079 0.000 0.803 56 S HN 1.133 nan 8.310 nan 0.000 0.480 57 N N -0.109 118.678 118.700 0.144 0.000 2.251 57 N HA 0.181 4.906 4.740 -0.024 0.000 0.217 57 N C -0.388 175.097 175.510 -0.042 0.000 1.124 57 N CA -0.496 52.587 53.050 0.056 0.000 0.843 57 N CB -0.060 38.440 38.487 0.021 0.000 1.024 57 N HN 0.320 nan 8.380 nan 0.000 0.501 58 F N 4.395 124.206 119.950 -0.231 0.000 2.578 58 F HA 0.124 4.637 4.527 -0.023 0.000 0.376 58 F C -1.265 174.080 175.800 -0.758 0.000 1.085 58 F CA -2.311 55.401 58.000 -0.480 0.000 1.260 58 F CB 0.899 39.579 39.000 -0.533 0.000 1.095 58 F HN -0.011 nan 8.300 nan 0.000 0.573 59 P HA -0.102 nan 4.420 nan 0.000 0.241 59 P C -0.525 175.935 177.300 -1.400 0.000 1.191 59 P CA 1.240 63.594 63.100 -1.244 0.000 0.771 59 P CB -0.005 30.930 31.700 -1.274 0.000 0.929 60 Y N -1.155 118.430 120.300 -1.193 0.000 2.669 60 Y HA 0.255 4.791 4.550 -0.024 0.000 0.302 60 Y C 2.002 177.810 175.900 -0.154 0.000 1.000 60 Y CA -0.760 57.013 58.100 -0.546 0.000 1.222 60 Y CB -0.729 37.497 38.460 -0.391 0.000 1.209 60 Y HN -0.052 nan 8.280 nan 0.000 0.571 61 H N -0.556 118.474 119.070 -0.067 0.000 2.319 61 H HA -0.146 4.396 4.556 -0.024 0.000 0.299 61 H C 1.401 176.761 175.328 0.054 0.000 1.092 61 H CA 1.830 57.838 56.048 -0.067 0.000 1.302 61 H CB -0.114 29.434 29.762 -0.355 0.000 1.373 61 H HN 0.356 nan 8.280 nan 0.000 0.497 62 F N 1.374 121.460 119.950 0.227 0.000 2.186 62 F HA -0.090 4.423 4.527 -0.023 0.000 0.299 62 F C 2.125 178.050 175.800 0.208 0.000 1.090 62 F CA 0.790 58.892 58.000 0.170 0.000 1.307 62 F CB -0.745 38.317 39.000 0.103 0.000 1.019 62 F HN 0.086 nan 8.300 nan 0.000 0.489 63 D N -1.132 119.536 120.400 0.447 0.000 2.097 63 D HA -0.195 4.431 4.640 -0.024 0.000 0.195 63 D C 2.052 178.570 176.300 0.364 0.000 0.989 63 D CA 1.395 55.641 54.000 0.409 0.000 0.827 63 D CB -0.643 40.429 40.800 0.454 0.000 0.966 63 D HN 0.200 nan 8.370 nan 0.000 0.456 64 Y N 0.197 120.599 120.300 0.170 0.000 2.439 64 Y HA 0.013 4.548 4.550 -0.024 0.000 0.292 64 Y C 1.999 177.942 175.900 0.073 0.000 1.130 64 Y CA 0.106 58.244 58.100 0.064 0.000 1.254 64 Y CB -0.424 37.975 38.460 -0.102 0.000 1.000 64 Y HN -0.023 nan 8.280 nan 0.000 0.554 65 L N -0.374 121.014 121.223 0.275 0.000 2.056 65 L HA -0.169 4.157 4.340 -0.024 0.000 0.207 65 L C 1.945 178.905 176.870 0.149 0.000 1.078 65 L CA 1.630 56.587 54.840 0.194 0.000 0.749 65 L CB -0.740 41.456 42.059 0.230 0.000 0.901 65 L HN 0.169 nan 8.230 nan 0.000 0.433 66 L N -0.881 120.447 121.223 0.175 0.000 2.046 66 L HA -0.207 4.119 4.340 -0.024 0.000 0.208 66 L C 2.780 179.713 176.870 0.105 0.000 1.077 66 L CA 1.370 56.304 54.840 0.157 0.000 0.747 66 L CB -0.614 41.562 42.059 0.195 0.000 0.896 66 L HN 0.256 nan 8.230 nan 0.000 0.432 67 R N -0.210 120.328 120.500 0.062 0.000 2.083 67 R HA -0.193 4.133 4.340 -0.024 0.000 0.237 67 R C 2.425 178.736 176.300 0.017 0.000 1.137 67 R CA 1.416 57.513 56.100 -0.006 0.000 0.951 67 R CB -0.418 29.795 30.300 -0.145 0.000 0.851 67 R HN 0.288 nan 8.270 nan 0.000 0.434 68 R N 1.061 121.586 120.500 0.042 0.000 2.105 68 R HA -0.091 4.235 4.340 -0.024 0.000 0.239 68 R C 1.705 178.031 176.300 0.044 0.000 1.135 68 R CA 1.221 57.352 56.100 0.053 0.000 0.967 68 R CB -0.097 30.250 30.300 0.077 0.000 0.861 68 R HN 0.198 nan 8.270 nan 0.000 0.442 69 L N 0.758 122.011 121.223 0.050 0.000 2.612 69 L HA 0.068 4.394 4.340 -0.024 0.000 0.230 69 L C -0.292 176.605 176.870 0.046 0.000 1.140 69 L CA 0.020 54.884 54.840 0.040 0.000 0.896 69 L CB 0.101 42.180 42.059 0.034 0.000 1.065 69 L HN 0.197 nan 8.230 nan 0.000 0.447 70 D N 1.147 121.575 120.400 0.047 0.000 2.723 70 D HA -0.169 4.457 4.640 -0.024 0.000 0.236 70 D C -0.307 176.036 176.300 0.071 0.000 1.138 70 D CA 0.904 54.932 54.000 0.047 0.000 0.676 70 D CB -0.992 39.830 40.800 0.035 0.000 1.069 70 D HN 0.268 nan 8.370 nan 0.000 0.430 71 L N 0.503 121.787 121.223 0.102 0.000 2.334 71 L HA 0.490 4.815 4.340 -0.024 0.000 0.276 71 L C -1.663 175.293 176.870 0.143 0.000 1.014 71 L CA -1.719 53.217 54.840 0.161 0.000 0.815 71 L CB 1.804 44.017 42.059 0.257 0.000 1.268 71 L HN -0.208 nan 8.230 nan 0.000 0.428 72 P HA -0.059 nan 4.420 nan 0.000 0.272 72 P C -0.909 176.442 177.300 0.086 0.000 1.223 72 P CA -0.266 62.883 63.100 0.081 0.000 0.784 72 P CB 0.490 32.211 31.700 0.036 0.000 0.923 73 Y N 2.708 122.995 120.300 -0.022 0.000 2.805 73 Y HA -0.012 4.524 4.550 -0.025 0.000 0.331 73 Y C 0.290 176.132 175.900 -0.095 0.000 1.241 73 Y CA 0.713 58.796 58.100 -0.028 0.000 1.546 73 Y CB -0.163 38.272 38.460 -0.042 0.000 1.248 73 Y HN 0.316 nan 8.280 nan 0.000 0.559 74 N N 8.909 127.238 118.700 -0.618 0.000 2.576 74 N HA 0.235 4.961 4.740 -0.024 0.000 0.269 74 N C -2.316 172.780 175.510 -0.689 0.000 1.058 74 N CA -1.938 50.712 53.050 -0.666 0.000 0.860 74 N CB 1.865 39.797 38.487 -0.924 0.000 1.249 74 N HN 0.379 nan 8.380 nan 0.000 0.525 75 P HA -0.137 nan 4.420 nan 0.000 0.220 75 P C 1.113 178.270 177.300 -0.238 0.000 1.148 75 P CA 0.911 63.779 63.100 -0.388 0.000 0.803 75 P CB 0.805 32.406 31.700 -0.164 0.000 0.782 76 K N -0.608 119.620 120.400 -0.286 0.000 2.001 76 K HA -0.134 4.172 4.320 -0.024 0.000 0.208 76 K C 2.075 178.631 176.600 -0.074 0.000 1.048 76 K CA 1.397 57.560 56.287 -0.206 0.000 0.932 76 K CB -0.432 31.918 32.500 -0.250 0.000 0.715 76 K HN 0.003 nan 8.250 nan 0.000 0.437 77 W N 1.328 122.540 121.300 -0.146 0.000 2.358 77 W HA -0.093 4.553 4.660 -0.024 0.000 0.303 77 W C 2.009 178.422 176.519 -0.176 0.000 1.208 77 W CA 0.511 57.778 57.345 -0.130 0.000 1.274 77 W CB -0.911 28.491 29.460 -0.097 0.000 1.138 77 W HN 0.102 nan 8.180 nan 0.000 0.515 78 I N 0.915 121.511 120.570 0.043 0.000 2.179 78 I HA -0.346 3.810 4.170 -0.024 0.000 0.242 78 I C 2.686 178.781 176.117 -0.036 0.000 1.088 78 I CA 2.071 63.371 61.300 -0.000 0.000 1.357 78 I CB -0.971 37.040 38.000 0.018 0.000 1.051 78 I HN -0.074 nan 8.210 nan 0.000 0.409 79 S N 1.435 117.110 115.700 -0.042 0.000 2.382 79 S HA -0.173 4.283 4.470 -0.024 0.000 0.228 79 S C 2.247 176.799 174.600 -0.080 0.000 1.027 79 S CA 0.927 59.104 58.200 -0.039 0.000 0.991 79 S CB -0.624 62.544 63.200 -0.052 0.000 0.823 79 S HN 0.410 nan 8.310 nan 0.000 0.469 80 A N 1.886 124.633 122.820 -0.121 0.000 1.908 80 A HA 0.174 4.479 4.320 -0.024 0.000 0.218 80 A C 2.402 179.920 177.584 -0.111 0.000 1.181 80 A CA 1.678 53.639 52.037 -0.126 0.000 0.627 80 A CB -1.767 17.189 19.000 -0.072 0.000 0.818 80 A HN 0.681 nan 8.150 nan 0.000 0.445 81 G N -0.691 107.951 108.800 -0.263 0.000 2.404 81 G HA2 -0.067 3.878 3.960 -0.024 0.000 0.215 81 G HA3 -0.067 3.878 3.960 -0.024 0.000 0.215 81 G C 1.506 176.255 174.900 -0.253 0.000 1.174 81 G CA 1.156 45.930 45.100 -0.543 0.000 0.780 81 G HN 0.312 nan 8.290 nan 0.000 0.537 82 V N 1.203 121.063 119.914 -0.092 0.000 2.343 82 V HA -0.172 3.934 4.120 -0.024 0.000 0.247 82 V C 2.785 178.878 176.094 -0.000 0.000 1.051 82 V CA 1.556 63.880 62.300 0.040 0.000 1.036 82 V CB -0.423 31.438 31.823 0.065 0.000 0.654 82 V HN 0.383 nan 8.190 nan 0.000 0.451 83 I N 0.454 121.044 120.570 0.034 0.000 2.127 83 I HA -0.287 3.869 4.170 -0.024 0.000 0.241 83 I C 2.658 178.831 176.117 0.094 0.000 1.075 83 I CA 1.740 63.086 61.300 0.076 0.000 1.334 83 I CB -0.571 37.452 38.000 0.037 0.000 1.040 83 I HN 0.301 nan 8.210 nan 0.000 0.405 84 A N -0.305 122.562 122.820 0.078 0.000 1.930 84 A HA -0.270 4.035 4.320 -0.024 0.000 0.217 84 A C 2.267 179.931 177.584 0.133 0.000 1.175 84 A CA 1.427 53.519 52.037 0.091 0.000 0.627 84 A CB -0.974 18.076 19.000 0.083 0.000 0.815 84 A HN 0.512 nan 8.150 nan 0.000 0.443 85 Y N 0.206 120.532 120.300 0.043 0.000 2.114 85 Y HA -0.264 4.271 4.550 -0.025 0.000 0.284 85 Y C 2.612 178.575 175.900 0.105 0.000 1.143 85 Y CA 2.367 60.515 58.100 0.081 0.000 1.135 85 Y CB -0.344 38.171 38.460 0.091 0.000 0.980 85 Y HN 0.473 nan 8.280 nan 0.000 0.499 86 H N -0.312 118.896 119.070 0.230 0.000 2.357 86 H HA -0.116 4.425 4.556 -0.024 0.000 0.301 86 H C 1.970 177.328 175.328 0.051 0.000 1.082 86 H CA 1.481 57.601 56.048 0.120 0.000 1.342 86 H CB -0.580 29.264 29.762 0.135 0.000 1.389 86 H HN 0.360 nan 8.280 nan 0.000 0.511 87 N N -0.041 118.753 118.700 0.156 0.000 2.104 87 N HA -0.113 4.613 4.740 -0.024 0.000 0.190 87 N C 1.892 177.386 175.510 -0.027 0.000 1.024 87 N CA 1.593 54.683 53.050 0.068 0.000 0.853 87 N CB -0.604 37.898 38.487 0.026 0.000 1.008 87 N HN 0.301 nan 8.380 nan 0.000 0.424 88 T N 1.497 116.000 114.554 -0.084 0.000 2.708 88 T HA -0.072 4.264 4.350 -0.024 0.000 0.266 88 T C 1.754 176.365 174.700 -0.149 0.000 1.037 88 T CA 1.011 62.983 62.100 -0.213 0.000 1.146 88 T CB -0.009 68.811 68.868 -0.081 0.000 0.865 88 T HN 0.173 nan 8.240 nan 0.000 0.435 89 K N 0.578 120.937 120.400 -0.068 0.000 2.063 89 K HA -0.020 4.285 4.320 -0.024 0.000 0.208 89 K C 2.001 178.632 176.600 0.051 0.000 1.048 89 K CA 1.053 57.334 56.287 -0.010 0.000 0.928 89 K CB -0.673 31.830 32.500 0.005 0.000 0.713 89 K HN 0.367 nan 8.250 nan 0.000 0.442 90 F N 1.350 121.265 119.950 -0.059 0.000 2.146 90 F HA -0.120 4.393 4.527 -0.024 0.000 0.298 90 F C 2.163 177.925 175.800 -0.064 0.000 1.096 90 F CA 1.355 59.329 58.000 -0.044 0.000 1.275 90 F CB -0.169 38.809 39.000 -0.036 0.000 1.008 90 F HN -0.009 nan 8.300 nan 0.000 0.480 91 A N -1.425 121.338 122.820 -0.096 0.000 1.975 91 A HA -0.087 4.219 4.320 -0.024 0.000 0.215 91 A C 1.302 178.844 177.584 -0.069 0.000 1.170 91 A CA 1.115 53.026 52.037 -0.211 0.000 0.656 91 A CB -0.891 17.871 19.000 -0.397 0.000 0.821 91 A HN 0.484 nan 8.150 nan 0.000 0.449 92 Y N -1.328 118.957 120.300 -0.025 0.000 2.467 92 Y HA 0.351 4.887 4.550 -0.024 0.000 0.250 92 Y C 0.500 176.381 175.900 -0.032 0.000 1.155 92 Y CA -1.929 56.156 58.100 -0.025 0.000 1.249 92 Y CB -0.713 37.744 38.460 -0.005 0.000 1.146 92 Y HN 0.197 nan 8.280 nan 0.000 0.524 93 L N 3.771 125.041 121.223 0.078 0.000 2.640 93 L HA 0.080 4.406 4.340 -0.024 0.000 0.280 93 L C 0.391 177.281 176.870 0.033 0.000 1.229 93 L CA 0.442 55.306 54.840 0.039 0.000 0.919 93 L CB -0.060 41.992 42.059 -0.012 0.000 1.168 93 L HN 0.467 nan 8.230 nan 0.000 0.496 94 R N 2.962 123.485 120.500 0.038 0.000 2.733 94 R HA 0.544 4.870 4.340 -0.024 0.000 0.272 94 R C -1.235 175.074 176.300 0.014 0.000 1.029 94 R CA -0.909 55.204 56.100 0.022 0.000 0.888 94 R CB 0.917 31.231 30.300 0.024 0.000 1.251 94 R HN 0.654 nan 8.270 nan 0.000 0.464 95 E N 1.200 121.395 120.200 -0.008 0.000 2.371 95 E HA 0.299 4.634 4.350 -0.024 0.000 0.257 95 E C -0.545 176.036 176.600 -0.032 0.000 1.134 95 E CA -0.995 55.385 56.400 -0.032 0.000 0.919 95 E CB 1.060 30.720 29.700 -0.066 0.000 1.025 95 E HN 0.266 nan 8.360 nan 0.000 0.438 96 V N 3.108 122.988 119.914 -0.057 0.000 2.655 96 V HA 0.087 4.192 4.120 -0.024 0.000 0.300 96 V C -1.981 174.050 176.094 -0.105 0.000 1.044 96 V CA -1.373 60.881 62.300 -0.077 0.000 1.095 96 V CB 0.521 32.255 31.823 -0.149 0.000 0.952 96 V HN 0.737 nan 8.190 nan 0.000 0.485 97 P HA 0.062 nan 4.420 nan 0.000 0.257 97 P C 0.926 178.162 177.300 -0.106 0.000 1.162 97 P CA 1.826 64.886 63.100 -0.066 0.000 0.762 97 P CB 0.136 31.820 31.700 -0.027 0.000 0.753 98 G N 3.139 111.875 108.800 -0.106 0.000 2.217 98 G HA2 -0.349 3.596 3.960 -0.024 0.000 0.246 98 G HA3 -0.349 3.596 3.960 -0.024 0.000 0.246 98 G C 1.242 176.033 174.900 -0.181 0.000 0.990 98 G CA 0.506 45.529 45.100 -0.128 0.000 0.627 98 G HN 0.648 nan 8.290 nan 0.000 0.522 99 A N 0.436 123.128 122.820 -0.212 0.000 1.873 99 A HA -0.012 4.294 4.320 -0.024 0.000 0.218 99 A C 2.187 179.575 177.584 -0.326 0.000 1.193 99 A CA 2.559 54.424 52.037 -0.287 0.000 0.629 99 A CB -0.573 18.264 19.000 -0.271 0.000 0.826 99 A HN 0.597 nan 8.150 nan 0.000 0.447 100 R N -0.320 120.026 120.500 -0.257 0.000 2.081 100 R HA -0.126 4.200 4.340 -0.024 0.000 0.235 100 R C 2.193 178.336 176.300 -0.261 0.000 1.131 100 R CA 1.757 57.681 56.100 -0.292 0.000 0.960 100 R CB -0.239 29.985 30.300 -0.126 0.000 0.856 100 R HN 0.536 nan 8.270 nan 0.000 0.436 101 K N -0.262 120.038 120.400 -0.167 0.000 2.103 101 K HA -0.110 4.195 4.320 -0.024 0.000 0.207 101 K C 1.971 178.482 176.600 -0.148 0.000 1.048 101 K CA 1.521 57.736 56.287 -0.119 0.000 0.930 101 K CB -0.001 32.448 32.500 -0.086 0.000 0.716 101 K HN 0.066 nan 8.250 nan 0.000 0.444 102 V N 1.780 121.576 119.914 -0.196 0.000 2.358 102 V HA -0.220 3.885 4.120 -0.024 0.000 0.246 102 V C 2.190 178.143 176.094 -0.236 0.000 1.047 102 V CA 1.481 63.669 62.300 -0.186 0.000 1.035 102 V CB -0.379 31.327 31.823 -0.194 0.000 0.658 102 V HN 0.273 nan 8.190 nan 0.000 0.452 103 L N -0.654 120.312 121.223 -0.429 0.000 2.046 103 L HA -0.181 4.145 4.340 -0.024 0.000 0.208 103 L C 2.376 179.024 176.870 -0.370 0.000 1.077 103 L CA 1.662 56.132 54.840 -0.616 0.000 0.747 103 L CB -0.528 40.737 42.059 -1.324 0.000 0.896 103 L HN 0.265 nan 8.230 nan 0.000 0.432 104 I N -0.442 119.987 120.570 -0.236 0.000 2.226 104 I HA -0.294 3.862 4.170 -0.024 0.000 0.245 104 I C 2.817 178.954 176.117 0.033 0.000 1.100 104 I CA 1.001 62.343 61.300 0.070 0.000 1.374 104 I CB -0.258 37.791 38.000 0.083 0.000 1.057 104 I HN 0.219 nan 8.210 nan 0.000 0.413 105 R N 1.486 121.975 120.500 -0.018 0.000 2.096 105 R HA -0.104 4.222 4.340 -0.024 0.000 0.235 105 R C 2.078 178.408 176.300 0.051 0.000 1.127 105 R CA 1.593 57.698 56.100 0.008 0.000 0.968 105 R CB -0.747 29.545 30.300 -0.013 0.000 0.861 105 R HN 0.306 nan 8.270 nan 0.000 0.440 106 L N 0.241 121.491 121.223 0.045 0.000 2.083 106 L HA -0.166 4.159 4.340 -0.024 0.000 0.209 106 L C 2.178 179.161 176.870 0.187 0.000 1.083 106 L CA 1.241 56.174 54.840 0.155 0.000 0.752 106 L CB -0.432 41.669 42.059 0.070 0.000 0.899 106 L HN 0.091 nan 8.230 nan 0.000 0.433 107 K N 0.357 120.821 120.400 0.108 0.000 2.097 107 K HA -0.124 4.181 4.320 -0.024 0.000 0.205 107 K C 1.898 178.533 176.600 0.058 0.000 1.050 107 K CA 1.147 57.491 56.287 0.096 0.000 0.938 107 K CB -0.255 32.317 32.500 0.120 0.000 0.718 107 K HN 0.420 nan 8.250 nan 0.000 0.442 108 E N 0.715 120.947 120.200 0.053 0.000 2.110 108 E HA -0.111 4.224 4.350 -0.024 0.000 0.193 108 E C 1.898 178.501 176.600 0.006 0.000 0.988 108 E CA 0.715 57.129 56.400 0.025 0.000 0.804 108 E CB -0.086 29.628 29.700 0.023 0.000 0.745 108 E HN 0.201 nan 8.360 nan 0.000 0.458 109 L N -0.653 120.585 121.223 0.024 0.000 2.478 109 L HA 0.065 4.391 4.340 -0.024 0.000 0.223 109 L C 1.464 178.230 176.870 -0.173 0.000 1.140 109 L CA 0.565 55.383 54.840 -0.036 0.000 0.842 109 L CB 0.005 42.099 42.059 0.058 0.000 0.953 109 L HN 0.341 nan 8.230 nan 0.000 0.452 110 G N -1.624 107.107 108.800 -0.115 0.000 2.144 110 G HA2 -0.272 3.673 3.960 -0.024 0.000 0.218 110 G HA3 -0.272 3.673 3.960 -0.024 0.000 0.218 110 G C -0.076 174.707 174.900 -0.194 0.000 0.988 110 G CA -0.591 44.414 45.100 -0.158 0.000 0.659 110 G HN 0.170 nan 8.290 nan 0.000 0.522 111 Y N 1.253 121.544 120.300 -0.014 0.000 2.326 111 Y HA 0.512 5.048 4.550 -0.023 0.000 0.333 111 Y C 1.105 176.997 175.900 -0.014 0.000 1.240 111 Y CA -0.199 57.884 58.100 -0.028 0.000 1.365 111 Y CB 0.629 39.064 38.460 -0.042 0.000 1.289 111 Y HN 0.215 nan 8.280 nan 0.000 0.548 112 E N 2.982 123.268 120.200 0.144 0.000 2.216 112 E HA 0.500 4.836 4.350 -0.024 0.000 0.279 112 E C -1.200 175.423 176.600 0.038 0.000 0.997 112 E CA -0.557 55.919 56.400 0.126 0.000 0.817 112 E CB 1.296 31.106 29.700 0.184 0.000 1.096 112 E HN 0.432 nan 8.360 nan 0.000 0.393 113 L N 1.284 122.589 121.223 0.137 0.000 2.354 113 L HA 0.768 5.093 4.340 -0.024 0.000 0.269 113 L C 0.297 177.453 176.870 0.476 0.000 1.005 113 L CA -0.886 54.064 54.840 0.182 0.000 0.819 113 L CB 2.021 44.186 42.059 0.176 0.000 1.311 113 L HN 0.613 nan 8.230 nan 0.000 0.423 114 G N 1.550 110.602 108.800 0.421 0.000 2.694 114 G HA2 0.779 4.725 3.960 -0.024 0.000 0.290 114 G HA3 0.779 4.725 3.960 -0.024 0.000 0.290 114 G C -1.551 173.638 174.900 0.481 0.000 1.386 114 G CA -0.516 44.972 45.100 0.646 0.000 0.872 114 G HN 0.395 nan 8.290 nan 0.000 0.475 115 I N 0.212 120.927 120.570 0.242 0.000 2.569 115 I HA 0.492 4.647 4.170 -0.024 0.000 0.296 115 I C -0.704 175.460 176.117 0.078 0.000 1.028 115 I CA -0.809 60.486 61.300 -0.008 0.000 1.082 115 I CB 2.334 40.081 38.000 -0.421 0.000 1.264 115 I HN 0.174 nan 8.210 nan 0.000 0.429 116 I N 4.717 125.293 120.570 0.010 0.000 2.468 116 I HA 0.378 4.534 4.170 -0.024 0.000 0.284 116 I C -0.372 175.671 176.117 -0.122 0.000 1.038 116 I CA -0.124 61.097 61.300 -0.132 0.000 1.083 116 I CB 1.969 39.781 38.000 -0.314 0.000 1.223 116 I HN 0.500 nan 8.210 nan 0.000 0.443 117 T N 3.679 118.158 114.554 -0.124 0.000 2.841 117 T HA 0.414 4.750 4.350 -0.024 0.000 0.296 117 T C -1.485 173.157 174.700 -0.096 0.000 1.166 117 T CA -0.512 61.532 62.100 -0.092 0.000 1.007 117 T CB 2.040 70.859 68.868 -0.082 0.000 1.253 117 T HN 0.422 nan 8.240 nan 0.000 0.511 118 D N -0.130 120.230 120.400 -0.068 0.000 2.384 118 D HA 0.705 5.331 4.640 -0.024 0.000 0.250 118 D C 0.468 176.733 176.300 -0.060 0.000 1.029 118 D CA 0.429 54.390 54.000 -0.066 0.000 0.990 118 D CB 1.512 42.290 40.800 -0.037 0.000 1.175 118 D HN 1.099 nan 8.370 nan 0.000 0.532 119 G N 0.653 109.412 108.800 -0.069 0.000 2.555 119 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.686 119 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.686 119 G C -0.411 174.432 174.900 -0.096 0.000 1.275 119 G CA -0.897 44.166 45.100 -0.061 0.000 0.871 119 G HN 0.576 nan 8.290 nan 0.000 0.603 120 N N 1.148 119.806 118.700 -0.070 0.000 2.411 120 N HA 0.131 4.856 4.740 -0.024 0.000 0.265 120 N C -0.788 174.680 175.510 -0.070 0.000 1.266 120 N CA -0.359 52.641 53.050 -0.083 0.000 0.889 120 N CB 1.207 39.672 38.487 -0.036 0.000 1.069 120 N HN 0.124 nan 8.380 nan 0.000 0.476 121 P HA -0.164 nan 4.420 nan 0.000 0.216 121 P C 1.460 178.878 177.300 0.197 0.000 1.153 121 P CA 0.867 63.959 63.100 -0.014 0.000 0.858 121 P CB 0.309 31.884 31.700 -0.208 0.000 0.789 122 V N -0.147 119.839 119.914 0.120 0.000 2.358 122 V HA -0.210 3.896 4.120 -0.024 0.000 0.246 122 V C 2.321 178.509 176.094 0.157 0.000 1.047 122 V CA 1.655 64.046 62.300 0.152 0.000 1.035 122 V CB -0.910 30.961 31.823 0.080 0.000 0.658 122 V HN 0.082 nan 8.190 nan 0.000 0.452 123 K N -0.187 120.270 120.400 0.095 0.000 2.057 123 K HA -0.129 4.177 4.320 -0.024 0.000 0.207 123 K C 2.240 178.888 176.600 0.080 0.000 1.049 123 K CA 1.150 57.485 56.287 0.080 0.000 0.931 123 K CB -0.397 32.133 32.500 0.049 0.000 0.714 123 K HN 0.428 nan 8.250 nan 0.000 0.440 124 Q N -0.791 119.046 119.800 0.062 0.000 2.079 124 Q HA -0.129 4.197 4.340 -0.024 0.000 0.200 124 Q C 2.125 178.112 176.000 -0.020 0.000 0.974 124 Q CA 1.177 56.975 55.803 -0.009 0.000 0.840 124 Q CB -0.423 28.274 28.738 -0.069 0.000 0.898 124 Q HN 0.395 nan 8.270 nan 0.000 0.430 125 W N 1.809 123.128 121.300 0.032 0.000 2.425 125 W HA -0.119 4.527 4.660 -0.023 0.000 0.277 125 W C 2.232 178.780 176.519 0.049 0.000 1.231 125 W CA 1.184 58.559 57.345 0.050 0.000 1.248 125 W CB 0.033 29.531 29.460 0.063 0.000 1.117 125 W HN 0.328 nan 8.180 nan 0.000 0.568 126 E N 0.842 121.188 120.200 0.243 0.000 2.077 126 E HA -0.252 4.083 4.350 -0.024 0.000 0.193 126 E C 1.793 178.462 176.600 0.116 0.000 0.989 126 E CA 1.481 57.981 56.400 0.168 0.000 0.800 126 E CB -0.060 29.715 29.700 0.124 0.000 0.746 126 E HN 0.239 nan 8.360 nan 0.000 0.452 127 K N 0.240 120.684 120.400 0.073 0.000 2.057 127 K HA -0.095 4.210 4.320 -0.024 0.000 0.206 127 K C 2.237 178.855 176.600 0.030 0.000 1.050 127 K CA 1.463 57.772 56.287 0.037 0.000 0.935 127 K CB -0.117 32.388 32.500 0.008 0.000 0.715 127 K HN 0.219 nan 8.250 nan 0.000 0.439 128 I N 1.159 121.728 120.570 -0.001 0.000 2.179 128 I HA -0.294 3.861 4.170 -0.024 0.000 0.242 128 I C 2.189 178.375 176.117 0.115 0.000 1.088 128 I CA 1.317 62.614 61.300 -0.007 0.000 1.357 128 I CB -0.268 37.593 38.000 -0.232 0.000 1.051 128 I HN 0.128 nan 8.210 nan 0.000 0.409 129 L N -0.031 121.305 121.223 0.187 0.000 2.109 129 L HA -0.132 4.193 4.340 -0.024 0.000 0.207 129 L C 2.728 179.669 176.870 0.119 0.000 1.086 129 L CA 1.166 56.123 54.840 0.193 0.000 0.760 129 L CB -0.588 41.609 42.059 0.231 0.000 0.910 129 L HN 0.171 nan 8.230 nan 0.000 0.437 130 R N 0.175 120.730 120.500 0.093 0.000 2.120 130 R HA -0.086 4.240 4.340 -0.024 0.000 0.234 130 R C 1.840 178.158 176.300 0.031 0.000 1.123 130 R CA 1.044 57.173 56.100 0.049 0.000 0.975 130 R CB -0.142 30.175 30.300 0.028 0.000 0.866 130 R HN 0.345 nan 8.270 nan 0.000 0.446 131 L N 0.724 121.977 121.223 0.049 0.000 2.611 131 L HA 0.097 4.422 4.340 -0.024 0.000 0.229 131 L C -0.222 176.700 176.870 0.086 0.000 1.137 131 L CA 0.055 54.925 54.840 0.049 0.000 0.901 131 L CB -0.049 42.035 42.059 0.042 0.000 1.098 131 L HN 0.178 nan 8.230 nan 0.000 0.456 132 E N 0.277 120.534 120.200 0.095 0.000 2.297 132 E HA -0.245 4.090 4.350 -0.024 0.000 0.228 132 E C 0.687 177.388 176.600 0.168 0.000 1.213 132 E CA 0.105 56.566 56.400 0.102 0.000 0.712 132 E CB -1.458 28.280 29.700 0.063 0.000 1.202 132 E HN 0.550 nan 8.360 nan 0.000 0.376 133 L N -0.190 121.173 121.223 0.233 0.000 2.616 133 L HA -0.002 4.323 4.340 -0.024 0.000 0.229 133 L C 1.857 178.970 176.870 0.404 0.000 1.110 133 L CA -0.099 54.999 54.840 0.430 0.000 0.884 133 L CB -0.097 42.196 42.059 0.390 0.000 1.115 133 L HN 0.154 nan 8.230 nan 0.000 0.481 134 D N 1.007 121.559 120.400 0.254 0.000 2.230 134 D HA -0.313 4.312 4.640 -0.024 0.000 0.189 134 D C 0.979 177.388 176.300 0.183 0.000 1.006 134 D CA 1.929 56.088 54.000 0.266 0.000 0.853 134 D CB -0.287 40.660 40.800 0.246 0.000 0.959 134 D HN 0.282 nan 8.370 nan 0.000 0.449 135 D N -1.273 119.111 120.400 -0.026 0.000 2.338 135 D HA 0.019 4.644 4.640 -0.024 0.000 0.239 135 D C 1.172 177.337 176.300 -0.226 0.000 1.095 135 D CA -0.072 53.860 54.000 -0.114 0.000 0.888 135 D CB -0.196 40.498 40.800 -0.176 0.000 0.899 135 D HN 0.059 nan 8.370 nan 0.000 0.525 136 F N -0.469 119.361 119.950 -0.201 0.000 2.416 136 F HA 0.189 4.702 4.527 -0.023 0.000 0.296 136 F C 0.386 175.813 175.800 -0.621 0.000 1.099 136 F CA 0.341 58.035 58.000 -0.511 0.000 1.427 136 F CB 0.059 38.523 39.000 -0.893 0.000 1.079 136 F HN -0.152 nan 8.300 nan 0.000 0.536 137 F N -0.080 120.005 119.950 0.224 0.000 2.458 137 F HA 0.329 4.842 4.527 -0.023 0.000 0.336 137 F C 1.387 177.273 175.800 0.143 0.000 1.114 137 F CA -1.137 56.985 58.000 0.203 0.000 0.987 137 F CB 1.257 40.365 39.000 0.180 0.000 1.130 137 F HN -0.266 nan 8.300 nan 0.000 0.458 138 E N 1.352 121.730 120.200 0.297 0.000 2.112 138 E HA -0.067 4.268 4.350 -0.024 0.000 0.190 138 E C -0.289 176.110 176.600 -0.335 0.000 0.979 138 E CA 1.592 57.944 56.400 -0.081 0.000 0.814 138 E CB 0.118 29.699 29.700 -0.198 0.000 0.762 138 E HN 0.484 nan 8.360 nan 0.000 0.460 139 H N -1.248 117.980 119.070 0.262 0.000 2.894 139 H HA 0.437 4.978 4.556 -0.024 0.000 0.367 139 H C -1.323 174.194 175.328 0.316 0.000 1.144 139 H CA -0.834 55.336 56.048 0.204 0.000 1.180 139 H CB 1.849 31.605 29.762 -0.011 0.000 1.758 139 H HN -0.155 nan 8.280 nan 0.000 0.541 140 V N 4.797 124.940 119.914 0.381 0.000 2.304 140 V HA 0.167 4.272 4.120 -0.024 0.000 0.278 140 V C 0.067 176.299 176.094 0.230 0.000 1.018 140 V CA -0.617 61.790 62.300 0.180 0.000 0.814 140 V CB 0.980 32.766 31.823 -0.061 0.000 1.021 140 V HN 0.475 nan 8.190 nan 0.000 0.440 141 I N 6.300 126.972 120.570 0.171 0.000 2.312 141 I HA 0.417 4.573 4.170 -0.024 0.000 0.291 141 I C 0.013 176.168 176.117 0.064 0.000 1.031 141 I CA -0.101 61.271 61.300 0.120 0.000 1.293 141 I CB 1.085 39.104 38.000 0.033 0.000 1.403 141 I HN 0.419 nan 8.210 nan 0.000 0.484 142 I N 5.484 126.153 120.570 0.166 0.000 2.382 142 I HA 0.142 4.297 4.170 -0.024 0.000 0.286 142 I C 1.467 177.600 176.117 0.026 0.000 1.002 142 I CA -0.318 61.021 61.300 0.065 0.000 1.135 142 I CB 2.012 40.041 38.000 0.048 0.000 1.288 142 I HN 0.649 nan 8.210 nan 0.000 0.448 143 S N 2.368 118.024 115.700 -0.073 0.000 2.387 143 S HA -0.233 4.223 4.470 -0.024 0.000 0.230 143 S C 1.108 175.661 174.600 -0.077 0.000 1.035 143 S CA 1.682 59.828 58.200 -0.089 0.000 1.014 143 S CB -0.317 62.811 63.200 -0.119 0.000 0.836 143 S HN 0.714 nan 8.310 nan 0.000 0.466 144 D N 1.033 121.352 120.400 -0.135 0.000 2.182 144 D HA -0.018 4.608 4.640 -0.024 0.000 0.201 144 D C 1.273 177.501 176.300 -0.119 0.000 0.986 144 D CA 0.997 54.899 54.000 -0.164 0.000 0.847 144 D CB -0.483 40.169 40.800 -0.246 0.000 0.942 144 D HN 0.457 nan 8.370 nan 0.000 0.467 145 F N 0.918 120.855 119.950 -0.022 0.000 2.269 145 F HA -0.049 4.464 4.527 -0.023 0.000 0.301 145 F C 2.091 177.868 175.800 -0.039 0.000 1.082 145 F CA 0.834 58.823 58.000 -0.019 0.000 1.360 145 F CB -0.046 38.951 39.000 -0.006 0.000 1.041 145 F HN -0.073 nan 8.300 nan 0.000 0.512 146 E N -0.596 119.673 120.200 0.114 0.000 2.474 146 E HA 0.181 4.516 4.350 -0.024 0.000 0.195 146 E C 1.808 178.379 176.600 -0.048 0.000 1.039 146 E CA 0.653 57.063 56.400 0.016 0.000 0.881 146 E CB -0.212 29.471 29.700 -0.028 0.000 0.970 146 E HN 0.304 nan 8.360 nan 0.000 0.486 147 G N 1.471 110.245 108.800 -0.042 0.000 2.198 147 G HA2 -0.273 3.672 3.960 -0.024 0.000 0.260 147 G HA3 -0.273 3.672 3.960 -0.024 0.000 0.260 147 G C 0.433 175.267 174.900 -0.111 0.000 1.025 147 G CA 0.700 45.762 45.100 -0.063 0.000 0.769 147 G HN 0.308 nan 8.290 nan 0.000 0.507 148 V N -5.385 114.447 119.914 -0.137 0.000 3.160 148 V HA 0.981 5.087 4.120 -0.024 0.000 0.310 148 V C -0.568 175.475 176.094 -0.085 0.000 1.181 148 V CA -1.718 60.481 62.300 -0.169 0.000 1.047 148 V CB 2.281 33.862 31.823 -0.402 0.000 1.068 148 V HN 0.130 nan 8.190 nan 0.000 0.441 149 K N 0.952 121.338 120.400 -0.024 0.000 2.318 149 K HA 0.552 4.857 4.320 -0.024 0.000 0.249 149 K C -0.776 175.837 176.600 0.022 0.000 0.942 149 K CA -0.771 55.512 56.287 -0.006 0.000 0.808 149 K CB 2.359 34.874 32.500 0.024 0.000 1.189 149 K HN 0.787 nan 8.250 nan 0.000 0.428 150 K N 2.173 122.563 120.400 -0.015 0.000 2.380 150 K HA 0.029 4.334 4.320 -0.024 0.000 0.267 150 K C -1.620 174.970 176.600 -0.016 0.000 0.990 150 K CA -1.043 55.251 56.287 0.012 0.000 0.946 150 K CB 0.296 32.794 32.500 -0.002 0.000 0.937 150 K HN 0.273 nan 8.250 nan 0.000 0.491 151 P HA -0.020 nan 4.420 nan 0.000 0.253 151 P C -0.594 176.738 177.300 0.053 0.000 1.459 151 P CA 0.050 63.124 63.100 -0.044 0.000 0.908 151 P CB -0.239 31.190 31.700 -0.452 0.000 1.470 152 H N 3.176 122.252 119.070 0.009 0.000 3.125 152 H HA 0.005 4.547 4.556 -0.024 0.000 0.310 152 H C -0.726 174.649 175.328 0.079 0.000 0.980 152 H CA -0.665 55.392 56.048 0.014 0.000 1.422 152 H CB 0.822 30.585 29.762 0.003 0.000 1.432 152 H HN 0.019 nan 8.280 nan 0.000 0.577 153 P HA -0.237 nan 4.420 nan 0.000 0.219 153 P C 1.185 178.623 177.300 0.229 0.000 1.146 153 P CA 1.416 64.580 63.100 0.107 0.000 0.808 153 P CB 0.218 31.875 31.700 -0.073 0.000 0.779 154 K N -0.319 120.323 120.400 0.404 0.000 2.074 154 K HA -0.182 4.123 4.320 -0.024 0.000 0.209 154 K C 2.091 178.726 176.600 0.057 0.000 1.048 154 K CA 1.257 57.663 56.287 0.199 0.000 0.926 154 K CB -0.532 32.032 32.500 0.106 0.000 0.713 154 K HN -0.020 nan 8.250 nan 0.000 0.444 155 I N 0.557 121.124 120.570 -0.006 0.000 2.394 155 I HA -0.153 4.003 4.170 -0.024 0.000 0.251 155 I C 1.437 177.385 176.117 -0.283 0.000 1.136 155 I CA 1.181 62.372 61.300 -0.181 0.000 1.425 155 I CB -0.160 37.659 38.000 -0.301 0.000 1.079 155 I HN 0.111 nan 8.210 nan 0.000 0.425 156 F N 0.706 120.593 119.950 -0.105 0.000 2.206 156 F HA -0.090 4.422 4.527 -0.025 0.000 0.298 156 F C 2.347 178.068 175.800 -0.132 0.000 1.090 156 F CA 1.246 59.140 58.000 -0.177 0.000 1.323 156 F CB -0.609 38.284 39.000 -0.179 0.000 1.028 156 F HN -0.059 nan 8.300 nan 0.000 0.492 157 K N 0.294 120.753 120.400 0.098 0.000 2.097 157 K HA -0.185 4.120 4.320 -0.024 0.000 0.205 157 K C 2.098 178.718 176.600 0.033 0.000 1.050 157 K CA 1.138 57.463 56.287 0.062 0.000 0.938 157 K CB -0.172 32.364 32.500 0.059 0.000 0.718 157 K HN 0.143 nan 8.250 nan 0.000 0.442 158 K N 1.099 121.499 120.400 -0.001 0.000 2.057 158 K HA -0.122 4.184 4.320 -0.024 0.000 0.207 158 K C 2.118 178.716 176.600 -0.003 0.000 1.049 158 K CA 1.224 57.502 56.287 -0.014 0.000 0.931 158 K CB -0.084 32.394 32.500 -0.037 0.000 0.714 158 K HN 0.105 nan 8.250 nan 0.000 0.440 159 A N 1.519 124.310 122.820 -0.048 0.000 1.902 159 A HA -0.127 4.178 4.320 -0.024 0.000 0.217 159 A C 2.138 179.877 177.584 0.257 0.000 1.181 159 A CA 1.321 53.356 52.037 -0.003 0.000 0.623 159 A CB -0.617 18.091 19.000 -0.486 0.000 0.818 159 A HN 0.326 nan 8.150 nan 0.000 0.443 160 L N -0.737 120.581 121.223 0.160 0.000 2.046 160 L HA -0.188 4.137 4.340 -0.024 0.000 0.208 160 L C 2.518 179.536 176.870 0.246 0.000 1.077 160 L CA 1.303 56.306 54.840 0.272 0.000 0.747 160 L CB -0.434 41.726 42.059 0.169 0.000 0.896 160 L HN 0.236 nan 8.230 nan 0.000 0.432 161 K N 0.279 120.763 120.400 0.139 0.000 2.097 161 K HA -0.079 4.227 4.320 -0.024 0.000 0.206 161 K C 2.185 178.820 176.600 0.057 0.000 1.049 161 K CA 1.404 57.743 56.287 0.087 0.000 0.933 161 K CB -0.536 31.985 32.500 0.036 0.000 0.717 161 K HN 0.269 nan 8.250 nan 0.000 0.442 162 A N 0.260 123.089 122.820 0.015 0.000 1.940 162 A HA -0.112 4.193 4.320 -0.024 0.000 0.219 162 A C 1.796 179.264 177.584 -0.194 0.000 1.176 162 A CA 1.282 53.171 52.037 -0.248 0.000 0.631 162 A CB -0.561 18.152 19.000 -0.479 0.000 0.814 162 A HN 0.236 nan 8.150 nan 0.000 0.446 163 F N -0.698 119.334 119.950 0.137 0.000 2.727 163 F HA 0.197 4.709 4.527 -0.024 0.000 0.302 163 F C 0.737 176.625 175.800 0.147 0.000 1.097 163 F CA -0.020 58.111 58.000 0.219 0.000 1.330 163 F CB 0.064 39.221 39.000 0.262 0.000 1.084 163 F HN 0.185 nan 8.300 nan 0.000 0.578 164 N N 1.397 120.249 118.700 0.254 0.000 2.705 164 N HA -0.159 4.567 4.740 -0.024 0.000 0.255 164 N C -0.868 174.750 175.510 0.179 0.000 1.008 164 N CA 0.997 54.150 53.050 0.171 0.000 0.742 164 N CB -1.128 37.432 38.487 0.121 0.000 0.906 164 N HN 0.214 nan 8.380 nan 0.000 0.541 165 V N -2.491 117.548 119.914 0.209 0.000 2.914 165 V HA 0.610 4.715 4.120 -0.024 0.000 0.314 165 V C 0.435 176.611 176.094 0.138 0.000 1.084 165 V CA -1.271 61.128 62.300 0.165 0.000 0.963 165 V CB 2.574 34.498 31.823 0.169 0.000 1.025 165 V HN -0.134 nan 8.190 nan 0.000 0.432 166 K N 2.459 122.921 120.400 0.103 0.000 2.202 166 K HA 0.368 4.673 4.320 -0.024 0.000 0.264 166 K C -1.855 174.800 176.600 0.093 0.000 1.010 166 K CA -1.983 54.355 56.287 0.085 0.000 0.940 166 K CB 1.302 33.841 32.500 0.064 0.000 0.983 166 K HN 0.437 nan 8.250 nan 0.000 0.475 167 P HA -0.234 nan 4.420 nan 0.000 0.215 167 P C 0.922 178.264 177.300 0.070 0.000 1.157 167 P CA 1.601 64.746 63.100 0.076 0.000 0.874 167 P CB 0.121 31.847 31.700 0.044 0.000 0.790 168 E N 0.217 120.451 120.200 0.056 0.000 2.409 168 E HA -0.175 4.160 4.350 -0.024 0.000 0.198 168 E C 1.121 177.754 176.600 0.056 0.000 1.024 168 E CA 0.887 57.318 56.400 0.052 0.000 0.861 168 E CB -0.728 28.998 29.700 0.044 0.000 0.788 168 E HN 0.375 nan 8.360 nan 0.000 0.521 169 E N 0.543 120.780 120.200 0.062 0.000 2.479 169 E HA 0.225 4.560 4.350 -0.024 0.000 0.193 169 E C -0.080 176.546 176.600 0.043 0.000 1.049 169 E CA -0.030 56.404 56.400 0.056 0.000 0.870 169 E CB 0.822 30.558 29.700 0.061 0.000 0.944 169 E HN 0.325 nan 8.360 nan 0.000 0.492 170 A N 1.307 124.164 122.820 0.061 0.000 2.374 170 A HA 0.713 5.018 4.320 -0.024 0.000 0.317 170 A C -1.242 176.377 177.584 0.058 0.000 1.094 170 A CA -0.619 51.451 52.037 0.055 0.000 0.765 170 A CB 1.238 20.376 19.000 0.231 0.000 1.268 170 A HN 0.189 nan 8.150 nan 0.000 0.438 171 L N 1.777 123.001 121.223 0.002 0.000 2.410 171 L HA 0.784 5.110 4.340 -0.024 0.000 0.270 171 L C -0.956 175.911 176.870 -0.004 0.000 0.983 171 L CA -0.738 54.093 54.840 -0.016 0.000 0.822 171 L CB 1.953 43.946 42.059 -0.109 0.000 1.285 171 L HN 0.858 nan 8.230 nan 0.000 0.409 172 M N 5.226 124.849 119.600 0.039 0.000 2.268 172 M HA 0.572 5.038 4.480 -0.024 0.000 0.344 172 M C -1.686 174.603 176.300 -0.019 0.000 1.106 172 M CA -0.299 55.034 55.300 0.054 0.000 1.010 172 M CB 1.574 34.242 32.600 0.114 0.000 1.649 172 M HN 0.276 nan 8.290 nan 0.000 0.443 173 V N 4.760 124.605 119.914 -0.115 0.000 2.409 173 V HA 0.978 5.084 4.120 -0.024 0.000 0.291 173 V C 0.233 176.405 176.094 0.130 0.000 1.020 173 V CA -0.378 61.887 62.300 -0.059 0.000 0.848 173 V CB 1.065 32.700 31.823 -0.312 0.000 0.990 173 V HN 1.000 nan 8.190 nan 0.000 0.430 174 G N 2.542 111.505 108.800 0.271 0.000 2.673 174 G HA2 0.470 4.415 3.960 -0.024 0.000 0.292 174 G HA3 0.470 4.415 3.960 -0.024 0.000 0.292 174 G C -0.139 175.073 174.900 0.521 0.000 1.450 174 G CA -0.021 45.291 45.100 0.353 0.000 0.837 174 G HN 0.589 nan 8.290 nan 0.000 0.505 175 D N -0.505 120.209 120.400 0.524 0.000 2.333 175 D HA 0.005 4.630 4.640 -0.024 0.000 0.208 175 D C 0.209 176.921 176.300 0.687 0.000 0.984 175 D CA 0.125 54.485 54.000 0.599 0.000 0.873 175 D CB 0.525 41.602 40.800 0.461 0.000 0.935 175 D HN 0.074 nan 8.370 nan 0.000 0.521 176 R N 1.200 121.964 120.500 0.440 0.000 2.207 176 R HA 0.326 4.651 4.340 -0.024 0.000 0.334 176 R C 1.358 177.744 176.300 0.142 0.000 1.013 176 R CA -0.366 55.918 56.100 0.307 0.000 0.858 176 R CB 1.651 32.075 30.300 0.206 0.000 1.094 176 R HN 0.152 nan 8.270 nan 0.000 0.457 177 L N 2.242 123.443 121.223 -0.037 0.000 2.083 177 L HA -0.222 4.104 4.340 -0.024 0.000 0.209 177 L C 1.768 178.589 176.870 -0.081 0.000 1.083 177 L CA 1.575 56.280 54.840 -0.225 0.000 0.752 177 L CB -0.375 41.418 42.059 -0.444 0.000 0.899 177 L HN 0.560 nan 8.230 nan 0.000 0.433 178 Y N 0.556 120.713 120.300 -0.238 0.000 2.163 178 Y HA -0.208 4.339 4.550 -0.005 0.000 0.288 178 Y C 2.942 178.746 175.900 -0.161 0.000 1.112 178 Y CA 1.413 59.247 58.100 -0.443 0.000 1.104 178 Y CB -0.533 37.619 38.460 -0.514 0.000 1.016 178 Y HN 0.182 nan 8.280 nan 0.000 0.497 179 S N -0.388 115.208 115.700 -0.174 0.000 2.383 179 S HA -0.144 4.312 4.470 -0.024 0.000 0.227 179 S C 1.468 176.070 174.600 0.004 0.000 1.026 179 S CA 1.508 59.612 58.200 -0.161 0.000 0.981 179 S CB -0.406 62.805 63.200 0.018 0.000 0.818 179 S HN 0.518 nan 8.310 nan 0.000 0.472 180 D N 1.439 121.876 120.400 0.062 0.000 2.355 180 D HA 0.171 4.797 4.640 -0.024 0.000 0.233 180 D C 2.175 178.489 176.300 0.023 0.000 0.997 180 D CA 0.609 54.698 54.000 0.147 0.000 0.920 180 D CB -0.240 40.676 40.800 0.193 0.000 1.063 180 D HN 0.278 nan 8.370 nan 0.000 0.465 181 I N 0.845 121.423 120.570 0.013 0.000 2.133 181 I HA -0.237 3.919 4.170 -0.024 0.000 0.238 181 I C 2.515 178.574 176.117 -0.096 0.000 1.074 181 I CA 1.059 62.358 61.300 -0.003 0.000 1.342 181 I CB -1.451 36.579 38.000 0.050 0.000 1.053 181 I HN 0.038 nan 8.210 nan 0.000 0.404 182 Y N 2.374 122.502 120.300 -0.288 0.000 2.165 182 Y HA -0.171 4.371 4.550 -0.014 0.000 0.286 182 Y C 2.528 178.088 175.900 -0.567 0.000 1.155 182 Y CA 1.612 59.402 58.100 -0.517 0.000 1.164 182 Y CB -0.952 37.138 38.460 -0.616 0.000 0.978 182 Y HN 0.133 nan 8.280 nan 0.000 0.513 183 G N -0.084 108.284 108.800 -0.719 0.000 2.446 183 G HA2 -0.297 3.649 3.960 -0.024 0.000 0.217 183 G HA3 -0.297 3.649 3.960 -0.024 0.000 0.217 183 G C 1.829 175.797 174.900 -1.554 0.000 1.168 183 G CA 1.360 45.837 45.100 -1.039 0.000 0.771 183 G HN 0.645 nan 8.290 nan 0.000 0.551 184 A N 0.496 122.491 122.820 -1.374 0.000 1.897 184 A HA 0.084 4.389 4.320 -0.024 0.000 0.215 184 A C 2.220 179.509 177.584 -0.491 0.000 1.181 184 A CA 2.243 53.686 52.037 -0.990 0.000 0.620 184 A CB -0.347 18.387 19.000 -0.445 0.000 0.821 184 A HN 0.338 nan 8.150 nan 0.000 0.443 185 K N 0.255 120.453 120.400 -0.338 0.000 2.097 185 K HA -0.036 4.269 4.320 -0.024 0.000 0.206 185 K C 2.047 178.543 176.600 -0.173 0.000 1.049 185 K CA 1.365 57.575 56.287 -0.130 0.000 0.933 185 K CB -0.368 32.190 32.500 0.097 0.000 0.717 185 K HN 0.395 nan 8.250 nan 0.000 0.442 186 R N -0.069 120.196 120.500 -0.391 0.000 2.127 186 R HA -0.085 4.240 4.340 -0.024 0.000 0.238 186 R C 1.717 177.872 176.300 -0.241 0.000 1.134 186 R CA 1.637 57.514 56.100 -0.373 0.000 0.975 186 R CB -0.229 29.661 30.300 -0.682 0.000 0.865 186 R HN 0.296 nan 8.270 nan 0.000 0.447 187 V N -4.107 115.652 119.914 -0.258 0.000 3.647 187 V HA 0.398 4.504 4.120 -0.024 0.000 0.279 187 V C 0.932 176.980 176.094 -0.077 0.000 1.314 187 V CA 0.691 62.906 62.300 -0.142 0.000 1.125 187 V CB 0.499 32.253 31.823 -0.115 0.000 0.907 187 V HN 0.398 nan 8.190 nan 0.000 0.434 188 G N -0.129 108.626 108.800 -0.076 0.000 2.179 188 G HA2 -0.222 3.723 3.960 -0.024 0.000 0.220 188 G HA3 -0.222 3.723 3.960 -0.024 0.000 0.220 188 G C -0.015 174.881 174.900 -0.006 0.000 0.990 188 G CA 0.150 45.236 45.100 -0.024 0.000 0.646 188 G HN 0.464 nan 8.290 nan 0.000 0.517 189 M N 0.149 119.733 119.600 -0.026 0.000 2.228 189 M HA 0.464 4.929 4.480 -0.024 0.000 0.326 189 M C 0.701 177.016 176.300 0.025 0.000 1.122 189 M CA -0.096 55.212 55.300 0.014 0.000 1.161 189 M CB 0.552 33.160 32.600 0.013 0.000 1.437 189 M HN -0.022 nan 8.290 nan 0.000 0.465 190 K N 1.147 121.578 120.400 0.053 0.000 2.202 190 K HA 0.370 4.676 4.320 -0.024 0.000 0.264 190 K C -0.330 176.319 176.600 0.082 0.000 1.010 190 K CA -0.127 56.208 56.287 0.080 0.000 0.940 190 K CB 0.823 33.379 32.500 0.094 0.000 0.983 190 K HN 0.730 nan 8.250 nan 0.000 0.475 191 T N -2.370 112.261 114.554 0.128 0.000 2.909 191 T HA 0.670 5.006 4.350 -0.024 0.000 0.299 191 T C -0.995 173.836 174.700 0.218 0.000 1.073 191 T CA -0.944 61.237 62.100 0.135 0.000 0.999 191 T CB 1.204 70.145 68.868 0.121 0.000 1.098 191 T HN 0.073 nan 8.240 nan 0.000 0.477 192 V N 2.676 122.704 119.914 0.190 0.000 2.447 192 V HA 0.435 4.540 4.120 -0.024 0.000 0.292 192 V C -1.174 175.111 176.094 0.317 0.000 1.021 192 V CA -0.927 61.514 62.300 0.236 0.000 0.850 192 V CB 1.446 33.325 31.823 0.093 0.000 1.005 192 V HN 0.986 nan 8.190 nan 0.000 0.426 193 W N 7.459 128.856 121.300 0.162 0.000 2.335 193 W HA 0.501 5.149 4.660 -0.020 0.000 0.306 193 W C -0.746 175.920 176.519 0.244 0.000 1.216 193 W CA -1.659 55.792 57.345 0.177 0.000 1.237 193 W CB 1.022 30.556 29.460 0.123 0.000 1.243 193 W HN 0.493 nan 8.180 nan 0.000 0.493 194 F N 7.528 127.488 119.950 0.017 0.000 2.368 194 F HA 0.420 4.934 4.527 -0.021 0.000 0.362 194 F C 0.551 176.106 175.800 -0.409 0.000 1.137 194 F CA -1.248 56.665 58.000 -0.146 0.000 1.161 194 F CB 0.299 39.323 39.000 0.039 0.000 1.265 194 F HN 0.314 nan 8.300 nan 0.000 0.530 195 R N 6.009 125.985 120.500 -0.873 0.000 2.853 195 R HA 0.038 4.364 4.340 -0.024 0.000 0.238 195 R C -1.489 174.474 176.300 -0.563 0.000 1.538 195 R CA 0.072 55.558 56.100 -1.023 0.000 1.166 195 R CB -0.358 29.343 30.300 -1.000 0.000 1.201 195 R HN 0.558 nan 8.270 nan 0.000 0.606 196 Y N 1.148 121.075 120.300 -0.622 0.000 2.373 196 Y HA 0.442 4.979 4.550 -0.023 0.000 0.336 196 Y C 0.462 176.262 175.900 -0.167 0.000 0.979 196 Y CA 0.108 57.863 58.100 -0.575 0.000 1.080 196 Y CB 1.616 39.383 38.460 -1.156 0.000 1.190 196 Y HN 0.775 nan 8.280 nan 0.000 0.446 197 G N 4.867 113.382 108.800 -0.475 0.000 2.660 197 G HA2 -0.113 3.832 3.960 -0.024 0.000 0.215 197 G HA3 -0.113 3.832 3.960 -0.024 0.000 0.215 197 G C -1.368 173.385 174.900 -0.244 0.000 1.345 197 G CA -0.395 44.456 45.100 -0.416 0.000 0.877 197 G HN 0.803 nan 8.290 nan 0.000 0.549 198 K N -0.006 120.216 120.400 -0.297 0.000 2.118 198 K HA 0.751 5.057 4.320 -0.024 0.000 0.254 198 K C -0.952 175.405 176.600 -0.404 0.000 0.961 198 K CA -0.870 55.316 56.287 -0.167 0.000 0.876 198 K CB 1.729 34.185 32.500 -0.073 0.000 1.077 198 K HN 0.701 nan 8.250 nan 0.000 0.440 199 H N -0.527 118.600 119.070 0.095 0.000 2.679 199 H HA 0.196 4.735 4.556 -0.028 0.000 0.360 199 H C -0.577 174.793 175.328 0.070 0.000 1.105 199 H CA -0.794 55.322 56.048 0.113 0.000 1.196 199 H CB 1.826 31.713 29.762 0.208 0.000 1.636 199 H HN 0.824 nan 8.280 nan 0.000 0.531 200 S N 1.221 117.000 115.700 0.132 0.000 2.614 200 S HA 0.065 4.520 4.470 -0.024 0.000 0.265 200 S C 0.948 175.592 174.600 0.075 0.000 1.303 200 S CA -0.602 57.642 58.200 0.075 0.000 1.000 200 S CB 1.052 64.271 63.200 0.032 0.000 0.935 200 S HN 0.800 nan 8.310 nan 0.000 0.551 201 E N 0.547 120.772 120.200 0.042 0.000 2.110 201 E HA -0.185 4.151 4.350 -0.024 0.000 0.193 201 E C 2.189 178.797 176.600 0.013 0.000 0.988 201 E CA 1.011 57.427 56.400 0.026 0.000 0.804 201 E CB -0.163 29.542 29.700 0.009 0.000 0.745 201 E HN 0.698 nan 8.360 nan 0.000 0.458 202 R N 1.281 121.786 120.500 0.009 0.000 2.081 202 R HA -0.160 4.166 4.340 -0.024 0.000 0.235 202 R C 1.978 178.321 176.300 0.073 0.000 1.131 202 R CA 1.477 57.580 56.100 0.005 0.000 0.960 202 R CB 0.091 30.377 30.300 -0.022 0.000 0.856 202 R HN 0.176 nan 8.270 nan 0.000 0.436 203 E N 0.329 120.575 120.200 0.077 0.000 2.077 203 E HA -0.194 4.142 4.350 -0.024 0.000 0.193 203 E C 1.971 178.641 176.600 0.116 0.000 0.989 203 E CA 1.185 57.661 56.400 0.126 0.000 0.800 203 E CB -0.109 29.657 29.700 0.108 0.000 0.746 203 E HN 0.364 nan 8.360 nan 0.000 0.452 204 L N 1.248 122.496 121.223 0.041 0.000 2.353 204 L HA -0.164 4.161 4.340 -0.024 0.000 0.220 204 L C 1.986 178.826 176.870 -0.051 0.000 1.133 204 L CA 0.828 55.645 54.840 -0.037 0.000 0.798 204 L CB -0.311 41.751 42.059 0.004 0.000 0.922 204 L HN 0.128 nan 8.230 nan 0.000 0.445 205 E N -0.823 119.349 120.200 -0.047 0.000 2.418 205 E HA -0.164 4.171 4.350 -0.024 0.000 0.197 205 E C 0.974 177.417 176.600 -0.260 0.000 1.026 205 E CA 0.786 57.081 56.400 -0.175 0.000 0.862 205 E CB 0.094 29.637 29.700 -0.260 0.000 0.799 205 E HN 0.578 nan 8.360 nan 0.000 0.518 206 Y N -0.125 120.144 120.300 -0.052 0.000 2.468 206 Y HA 0.152 4.682 4.550 -0.033 0.000 0.268 206 Y C 2.044 177.965 175.900 0.036 0.000 1.177 206 Y CA -0.223 57.924 58.100 0.077 0.000 1.265 206 Y CB 0.189 38.653 38.460 0.006 0.000 1.103 206 Y HN -0.105 nan 8.280 nan 0.000 0.522 207 R N 1.773 122.252 120.500 -0.034 0.000 2.159 207 R HA -0.200 4.126 4.340 -0.024 0.000 0.237 207 R C 1.975 178.245 176.300 -0.049 0.000 1.131 207 R CA 1.792 57.809 56.100 -0.138 0.000 0.982 207 R CB 0.016 30.230 30.300 -0.143 0.000 0.868 207 R HN 0.431 nan 8.270 nan 0.000 0.453 208 K N -1.233 119.108 120.400 -0.097 0.000 2.280 208 K HA -0.172 4.134 4.320 -0.024 0.000 0.202 208 K C 1.023 177.491 176.600 -0.220 0.000 1.047 208 K CA 1.390 57.560 56.287 -0.195 0.000 0.942 208 K CB -0.283 32.023 32.500 -0.323 0.000 0.739 208 K HN 0.263 nan 8.250 nan 0.000 0.457 209 Y N 1.696 122.010 120.300 0.023 0.000 2.583 209 Y HA 0.128 4.661 4.550 -0.028 0.000 0.293 209 Y C 1.040 176.961 175.900 0.035 0.000 1.157 209 Y CA 0.080 58.213 58.100 0.054 0.000 1.315 209 Y CB 0.034 38.583 38.460 0.148 0.000 1.021 209 Y HN 0.113 nan 8.280 nan 0.000 0.536 210 A N 0.209 123.111 122.820 0.137 0.000 2.276 210 A HA 0.212 4.518 4.320 -0.024 0.000 0.300 210 A C 0.585 178.218 177.584 0.082 0.000 1.235 210 A CA -0.558 51.572 52.037 0.155 0.000 0.867 210 A CB 0.282 19.425 19.000 0.238 0.000 1.137 210 A HN 0.232 nan 8.150 nan 0.000 0.527 211 D N 0.800 121.240 120.400 0.067 0.000 2.149 211 D HA 0.005 4.630 4.640 -0.024 0.000 0.201 211 D C -0.311 175.795 176.300 -0.324 0.000 0.972 211 D CA 1.962 55.884 54.000 -0.130 0.000 0.835 211 D CB 0.041 40.794 40.800 -0.078 0.000 0.966 211 D HN 0.668 nan 8.370 nan 0.000 0.476 212 Y N -0.242 120.116 120.300 0.097 0.000 2.576 212 Y HA 0.417 4.952 4.550 -0.024 0.000 0.346 212 Y C -0.074 175.915 175.900 0.148 0.000 1.018 212 Y CA -1.000 57.156 58.100 0.094 0.000 1.050 212 Y CB 1.915 40.409 38.460 0.058 0.000 1.280 212 Y HN -0.362 nan 8.280 nan 0.000 0.474 213 E N 3.047 123.418 120.200 0.285 0.000 2.256 213 E HA 0.629 4.964 4.350 -0.024 0.000 0.268 213 E C -1.414 175.241 176.600 0.091 0.000 0.877 213 E CA -0.776 55.737 56.400 0.187 0.000 0.757 213 E CB 2.845 32.643 29.700 0.163 0.000 1.183 213 E HN 0.578 nan 8.360 nan 0.000 0.418 214 I N -1.187 119.405 120.570 0.037 0.000 2.769 214 I HA 0.495 4.651 4.170 -0.024 0.000 0.298 214 I C -0.414 175.736 176.117 0.054 0.000 1.128 214 I CA -0.774 60.557 61.300 0.051 0.000 1.031 214 I CB 2.321 40.365 38.000 0.072 0.000 1.235 214 I HN 0.300 nan 8.210 nan 0.000 0.423 215 D N 2.442 122.874 120.400 0.053 0.000 2.389 215 D HA 0.166 4.792 4.640 -0.024 0.000 0.206 215 D C -0.365 176.066 176.300 0.218 0.000 1.055 215 D CA 0.620 54.654 54.000 0.057 0.000 0.856 215 D CB 0.442 41.241 40.800 -0.001 0.000 0.957 215 D HN 0.537 nan 8.370 nan 0.000 0.509 216 N N 0.542 119.357 118.700 0.192 0.000 2.235 216 N HA 0.225 4.950 4.740 -0.024 0.000 0.293 216 N C 1.017 176.505 175.510 -0.036 0.000 1.083 216 N CA -0.398 52.728 53.050 0.127 0.000 0.801 216 N CB 2.890 41.401 38.487 0.040 0.000 1.559 216 N HN -0.161 nan 8.380 nan 0.000 0.472 217 L N 0.546 121.626 121.223 -0.237 0.000 2.131 217 L HA -0.125 4.201 4.340 -0.024 0.000 0.210 217 L C 2.332 179.090 176.870 -0.187 0.000 1.092 217 L CA 1.128 55.749 54.840 -0.365 0.000 0.759 217 L CB -0.084 41.700 42.059 -0.458 0.000 0.903 217 L HN 0.617 nan 8.230 nan 0.000 0.435 218 E N 0.355 120.478 120.200 -0.129 0.000 2.160 218 E HA -0.204 4.132 4.350 -0.024 0.000 0.195 218 E C 2.155 178.710 176.600 -0.075 0.000 0.991 218 E CA 1.396 57.741 56.400 -0.091 0.000 0.810 218 E CB 0.046 29.707 29.700 -0.065 0.000 0.742 218 E HN 0.375 nan 8.360 nan 0.000 0.466 219 S N 0.761 116.423 115.700 -0.063 0.000 2.469 219 S HA -0.142 4.314 4.470 -0.024 0.000 0.238 219 S C 1.744 176.296 174.600 -0.080 0.000 0.998 219 S CA 0.568 58.737 58.200 -0.051 0.000 0.957 219 S CB -0.215 62.973 63.200 -0.021 0.000 0.764 219 S HN 0.236 nan 8.310 nan 0.000 0.514 220 L N 1.692 122.853 121.223 -0.102 0.000 2.127 220 L HA -0.027 4.298 4.340 -0.024 0.000 0.211 220 L C 1.769 178.549 176.870 -0.150 0.000 1.089 220 L CA 1.577 56.335 54.840 -0.136 0.000 0.757 220 L CB -0.520 41.466 42.059 -0.122 0.000 0.899 220 L HN 0.290 nan 8.230 nan 0.000 0.434 221 L N -0.642 120.516 121.223 -0.109 0.000 2.083 221 L HA -0.211 4.115 4.340 -0.024 0.000 0.209 221 L C 2.574 179.396 176.870 -0.080 0.000 1.083 221 L CA 1.682 56.471 54.840 -0.086 0.000 0.752 221 L CB -0.604 41.424 42.059 -0.052 0.000 0.899 221 L HN 0.435 nan 8.230 nan 0.000 0.433 222 E N 0.169 120.322 120.200 -0.078 0.000 2.051 222 E HA -0.191 4.145 4.350 -0.024 0.000 0.192 222 E C 2.244 178.776 176.600 -0.113 0.000 0.991 222 E CA 1.399 57.759 56.400 -0.066 0.000 0.799 222 E CB 0.115 29.788 29.700 -0.044 0.000 0.748 222 E HN 0.218 nan 8.360 nan 0.000 0.449 223 V N 1.350 121.147 119.914 -0.195 0.000 2.287 223 V HA -0.294 3.811 4.120 -0.024 0.000 0.248 223 V C 2.502 178.385 176.094 -0.352 0.000 1.053 223 V CA 1.763 63.822 62.300 -0.402 0.000 1.027 223 V CB -0.482 30.984 31.823 -0.596 0.000 0.646 223 V HN 0.358 nan 8.190 nan 0.000 0.447 224 L N -0.151 120.919 121.223 -0.255 0.000 2.083 224 L HA -0.168 4.157 4.340 -0.024 0.000 0.209 224 L C 2.687 179.530 176.870 -0.045 0.000 1.083 224 L CA 1.540 56.279 54.840 -0.167 0.000 0.752 224 L CB -0.752 41.184 42.059 -0.205 0.000 0.899 224 L HN 0.373 nan 8.230 nan 0.000 0.433 225 A N 0.141 122.940 122.820 -0.035 0.000 1.898 225 A HA -0.194 4.111 4.320 -0.024 0.000 0.216 225 A C 2.362 179.947 177.584 0.001 0.000 1.181 225 A CA 1.375 53.414 52.037 0.005 0.000 0.620 225 A CB -0.439 18.561 19.000 0.001 0.000 0.819 225 A HN 0.312 nan 8.150 nan 0.000 0.442 226 R N -0.410 120.076 120.500 -0.022 0.000 2.091 226 R HA -0.125 4.201 4.340 -0.024 0.000 0.238 226 R C 0.974 177.295 176.300 0.035 0.000 1.136 226 R CA 1.238 57.346 56.100 0.013 0.000 0.959 226 R CB -0.282 30.033 30.300 0.025 0.000 0.856 226 R HN 0.392 nan 8.270 nan 0.000 0.437 227 E N 1.052 121.255 120.200 0.006 0.000 3.079 227 E HA -0.042 4.294 4.350 -0.024 0.000 0.267 227 E C -0.416 176.213 176.600 0.048 0.000 1.509 227 E CA 0.181 56.607 56.400 0.043 0.000 1.630 227 E CB -0.311 29.391 29.700 0.004 0.000 1.373 227 E HN 0.024 nan 8.360 nan 0.000 0.439 228 S N -0.086 115.641 115.700 0.044 0.000 2.525 228 S HA 0.188 4.643 4.470 -0.024 0.000 0.242 228 S C 0.325 174.946 174.600 0.035 0.000 1.164 228 S CA 0.201 58.423 58.200 0.037 0.000 1.154 228 S CB -0.186 63.031 63.200 0.029 0.000 0.875 228 S HN 0.176 nan 8.310 nan 0.000 0.482 229 S N 0.305 116.030 115.700 0.042 0.000 3.082 229 S HA 0.458 4.914 4.470 -0.024 0.000 0.253 229 S C 0.228 174.853 174.600 0.040 0.000 0.961 229 S CA 0.453 58.675 58.200 0.038 0.000 1.129 229 S CB -0.378 62.848 63.200 0.043 0.000 1.083 229 S HN 0.460 nan 8.310 nan 0.000 0.605 230 S N 1.781 117.507 115.700 0.042 0.000 3.569 230 S HA -0.208 4.248 4.470 -0.024 0.000 0.635 230 S C 0.768 175.402 174.600 0.056 0.000 2.396 230 S CA 0.924 59.151 58.200 0.044 0.000 2.612 230 S CB -1.211 62.010 63.200 0.035 0.000 0.331 230 S HN 0.887 nan 8.310 nan 0.000 1.764 231 N N 1.952 120.685 118.700 0.055 0.000 2.368 231 N HA 0.081 4.807 4.740 -0.024 0.000 0.178 231 N C 0.837 176.379 175.510 0.054 0.000 1.021 231 N CA 1.790 54.878 53.050 0.064 0.000 0.875 231 N CB -0.250 38.273 38.487 0.060 0.000 1.020 231 N HN 0.936 nan 8.380 nan 0.000 0.433 232 K N -3.839 116.586 120.400 0.041 0.000 2.602 232 K HA 0.234 4.539 4.320 -0.024 0.000 0.197 232 K C -0.412 176.204 176.600 0.027 0.000 2.527 232 K CA 0.525 56.831 56.287 0.031 0.000 1.397 232 K CB -0.456 32.061 32.500 0.028 0.000 2.793 232 K HN 0.319 nan 8.250 nan 0.000 0.447 233 K N 0.591 121.008 120.400 0.028 0.000 10.441 233 K HA 0.205 4.511 4.320 -0.024 0.000 1.162 233 K C 0.792 177.405 176.600 0.023 0.000 0.923 233 K CA 0.121 56.422 56.287 0.024 0.000 0.722 233 K CB -2.134 nan 32.500 nan 0.000 1.351 233 K HN 0.738 nan 8.250 nan 0.000 0.523 234 V N -1.765 118.162 119.914 0.021 0.000 2.315 234 V HA 0.113 4.218 4.120 -0.024 0.000 0.225 234 V C 2.440 178.545 176.094 0.018 0.000 0.952 234 V CA 4.158 66.470 62.300 0.020 0.000 1.020 234 V CB -2.210 29.624 31.823 0.018 0.000 0.677 234 V HN 3.184 nan 8.190 nan 0.000 0.511 235 H N -0.900 118.179 119.070 0.015 0.000 1.452 235 H HA 0.126 4.668 4.556 -0.024 0.000 0.090 235 H C -0.383 174.952 175.328 0.012 0.000 1.472 235 H CA 1.722 57.777 56.048 0.013 0.000 1.901 235 H CB -2.770 nan 29.762 nan 0.000 2.257 235 H HN 1.808 nan 8.280 nan 0.000 0.961 236 P HA 0.958 nan 4.420 nan 0.000 0.292 236 P C -0.514 176.792 177.300 0.009 0.000 1.311 236 P CA 1.220 64.326 63.100 0.010 0.000 0.995 236 P CB -0.023 nan 31.700 nan 0.000 1.387 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.105 63.100 0.008 0.000 0.800 237 P CB 0.000 31.704 31.700 0.007 0.000 0.726