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 2gdc_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVFHTRTIES ILEPVAQQIS HXXXXXXXXX XXGKAIPDLT APVSAVQAAV DATA SEQUENCE SNLVRVGKET VQTTEDQILK RDMPPAFIKV ENACTKLVRA AQMLQADPYS DATA SEQUENCE VPARDYLIDG SRGILSGTSD LLLTFDEAEV RKIIRVCKGI LEYLTVAEVV DATA SEQUENCE ETMEDLVTYT KNLGPGMTKM AKMIDERQQE LTHQEHRVML VNSMNTVKEL DATA SEQUENCE LPVLISAMKI FVTTKNTKSQ GIEEALKNRN FTVEKMSAEI NEIIRVLQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.110 177.300 -0.317 0.000 1.155 2 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 V N 0.964 120.754 119.914 -0.208 0.000 2.557 3 V HA 0.051 4.170 4.120 -0.002 0.000 0.301 3 V C 0.306 176.338 176.094 -0.103 0.000 1.026 3 V CA 0.443 62.597 62.300 -0.243 0.000 1.137 3 V CB -0.805 30.948 31.823 -0.118 0.000 0.917 3 V HN 0.390 nan 8.190 nan 0.000 0.484 4 F N 5.662 125.684 119.950 0.119 0.000 2.466 4 F HA 0.206 4.732 4.527 -0.002 0.000 0.363 4 F C 1.262 177.179 175.800 0.195 0.000 1.109 4 F CA -0.606 57.490 58.000 0.160 0.000 1.161 4 F CB -0.006 39.044 39.000 0.083 0.000 1.117 4 F HN 0.687 nan 8.300 nan 0.000 0.539 5 H N 1.963 121.228 119.070 0.324 0.000 2.852 5 H HA 0.130 4.685 4.556 -0.002 0.000 0.362 5 H C 0.012 175.468 175.328 0.213 0.000 1.122 5 H CA -0.019 56.202 56.048 0.288 0.000 1.419 5 H CB 0.678 30.575 29.762 0.224 0.000 1.401 5 H HN 0.703 nan 8.280 nan 0.000 0.609 6 T N 2.281 116.781 114.554 -0.091 0.000 0.758 6 T HA -0.131 4.218 4.350 -0.002 0.000 0.752 6 T C 1.045 175.718 174.700 -0.045 0.000 0.988 6 T CA 0.451 62.454 62.100 -0.161 0.000 3.970 6 T CB -0.458 68.175 68.868 -0.392 0.000 2.245 6 T HN 0.885 nan 8.240 nan 0.000 0.393 7 R N 2.295 122.793 120.500 -0.003 0.000 2.159 7 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 7 R C 2.279 178.582 176.300 0.005 0.000 1.131 7 R CA 2.649 58.758 56.100 0.014 0.000 0.982 7 R CB -0.475 29.834 30.300 0.016 0.000 0.868 7 R HN 0.784 nan 8.270 nan 0.000 0.453 8 T N -0.058 114.486 114.554 -0.017 0.000 2.770 8 T HA 0.006 4.355 4.350 -0.002 0.000 0.263 8 T C 1.844 176.517 174.700 -0.046 0.000 1.039 8 T CA 1.399 63.483 62.100 -0.027 0.000 1.142 8 T CB -0.150 68.702 68.868 -0.027 0.000 0.868 8 T HN 0.138 nan 8.240 nan 0.000 0.435 9 I N 1.310 121.839 120.570 -0.068 0.000 2.226 9 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 9 I C 2.799 178.854 176.117 -0.103 0.000 1.100 9 I CA 1.442 62.674 61.300 -0.114 0.000 1.374 9 I CB -0.378 37.548 38.000 -0.123 0.000 1.057 9 I HN 0.341 nan 8.210 nan 0.000 0.413 10 E N 1.238 121.475 120.200 0.061 0.000 2.070 10 E HA -0.288 4.061 4.350 -0.002 0.000 0.197 10 E C 2.224 178.891 176.600 0.111 0.000 1.004 10 E CA 2.174 58.700 56.400 0.210 0.000 0.805 10 E CB -0.039 29.777 29.700 0.193 0.000 0.744 10 E HN 0.540 nan 8.360 nan 0.000 0.451 11 S N 0.069 115.793 115.700 0.041 0.000 2.402 11 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 11 S C 2.039 176.638 174.600 -0.003 0.000 1.021 11 S CA 1.055 59.268 58.200 0.022 0.000 0.974 11 S CB -0.449 62.755 63.200 0.006 0.000 0.800 11 S HN 0.365 nan 8.310 nan 0.000 0.484 12 I N 0.863 121.408 120.570 -0.041 0.000 2.277 12 I HA -0.016 4.153 4.170 -0.002 0.000 0.243 12 I C 2.180 178.246 176.117 -0.084 0.000 1.094 12 I CA 1.161 62.419 61.300 -0.071 0.000 1.393 12 I CB -0.243 37.694 38.000 -0.106 0.000 1.078 12 I HN 0.275 nan 8.210 nan 0.000 0.417 13 L N -0.343 120.788 121.223 -0.152 0.000 2.463 13 L HA 0.044 4.383 4.340 -0.002 0.000 0.219 13 L C 2.315 179.251 176.870 0.109 0.000 1.088 13 L CA 0.188 54.920 54.840 -0.181 0.000 0.849 13 L CB -0.241 41.419 42.059 -0.664 0.000 1.012 13 L HN 0.114 nan 8.230 nan 0.000 0.468 14 E N 1.303 121.646 120.200 0.239 0.000 2.051 14 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 14 E C -0.620 176.072 176.600 0.154 0.000 0.991 14 E CA 1.523 58.102 56.400 0.299 0.000 0.799 14 E CB -0.942 28.897 29.700 0.231 0.000 0.748 14 E HN 0.187 nan 8.360 nan 0.000 0.449 15 P HA -0.195 nan 4.420 nan 0.000 0.216 15 P C 1.591 178.932 177.300 0.068 0.000 1.157 15 P CA 1.212 64.350 63.100 0.063 0.000 0.880 15 P CB -0.068 31.655 31.700 0.039 0.000 0.791 16 V N -0.914 119.042 119.914 0.070 0.000 2.951 16 V HA -0.027 4.092 4.120 -0.002 0.000 0.255 16 V C 2.089 178.242 176.094 0.097 0.000 1.088 16 V CA 1.699 64.041 62.300 0.069 0.000 1.109 16 V CB -1.239 30.611 31.823 0.044 0.000 0.724 16 V HN 0.031 nan 8.190 nan 0.000 0.471 17 A N -0.919 121.987 122.820 0.143 0.000 1.933 17 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 17 A C 2.050 179.702 177.584 0.114 0.000 1.175 17 A CA 2.003 54.144 52.037 0.172 0.000 0.628 17 A CB -0.405 18.782 19.000 0.311 0.000 0.814 17 A HN 0.651 nan 8.150 nan 0.000 0.444 18 Q N -0.615 119.241 119.800 0.093 0.000 1.990 18 Q HA -0.220 4.119 4.340 -0.002 0.000 0.200 18 Q C 2.389 178.429 176.000 0.065 0.000 0.980 18 Q CA 1.771 57.610 55.803 0.060 0.000 0.832 18 Q CB -0.253 28.509 28.738 0.041 0.000 0.897 18 Q HN 0.766 nan 8.270 nan 0.000 0.427 19 Q N 0.400 120.243 119.800 0.071 0.000 2.118 19 Q HA -0.197 4.142 4.340 -0.002 0.000 0.211 19 Q C 0.923 177.034 176.000 0.184 0.000 0.998 19 Q CA 1.032 56.891 55.803 0.092 0.000 0.872 19 Q CB -0.487 28.308 28.738 0.094 0.000 0.925 19 Q HN 0.417 nan 8.270 nan 0.000 0.414 20 I N 1.763 122.430 120.570 0.162 0.000 2.928 20 I HA -0.076 4.093 4.170 -0.002 0.000 0.301 20 I C -0.370 175.855 176.117 0.180 0.000 1.049 20 I CA 0.370 61.768 61.300 0.164 0.000 2.558 20 I CB -0.275 37.773 38.000 0.080 0.000 1.646 20 I HN -0.059 nan 8.210 nan 0.000 1.158 21 S N 1.303 117.161 115.700 0.263 0.000 2.440 21 S HA 0.334 4.803 4.470 -0.002 0.000 0.142 21 S C -0.206 174.483 174.600 0.150 0.000 1.578 21 S CA -0.651 57.647 58.200 0.164 0.000 1.260 21 S CB 0.066 63.306 63.200 0.068 0.000 1.407 21 S HN 0.423 nan 8.310 nan 0.000 0.392 35 K N -0.968 119.477 120.400 0.074 0.000 2.367 35 K HA 0.650 4.969 4.320 -0.002 0.000 0.314 35 K C 0.070 176.553 176.600 -0.195 0.000 0.977 35 K CA 0.017 56.367 56.287 0.105 0.000 0.829 35 K CB 0.292 32.892 32.500 0.167 0.000 3.516 35 K HN 0.723 nan 8.250 nan 0.000 1.221 36 A N 2.524 125.205 122.820 -0.232 0.000 2.454 36 A HA 0.391 4.710 4.320 -0.002 0.000 0.260 36 A C -0.152 177.302 177.584 -0.217 0.000 1.106 36 A CA 0.074 51.891 52.037 -0.368 0.000 0.780 36 A CB -0.360 18.519 19.000 -0.201 0.000 1.044 36 A HN 0.367 nan 8.150 nan 0.000 0.498 37 I N 5.278 125.707 120.570 -0.235 0.000 2.390 37 I HA 0.256 4.425 4.170 -0.002 0.000 0.283 37 I C -1.919 174.141 176.117 -0.095 0.000 1.016 37 I CA -1.680 59.546 61.300 -0.122 0.000 1.151 37 I CB 0.908 38.850 38.000 -0.097 0.000 1.293 37 I HN 0.527 nan 8.210 nan 0.000 0.458 38 P HA -0.030 nan 4.420 nan 0.000 0.273 38 P C -0.383 176.899 177.300 -0.031 0.000 1.252 38 P CA -0.134 62.941 63.100 -0.042 0.000 0.809 38 P CB 0.751 32.436 31.700 -0.026 0.000 1.017 39 D N -0.152 120.235 120.400 -0.022 0.000 2.374 39 D HA 0.088 4.727 4.640 -0.002 0.000 0.240 39 D C 0.723 177.017 176.300 -0.010 0.000 1.229 39 D CA -0.033 53.957 54.000 -0.015 0.000 0.895 39 D CB -0.591 40.202 40.800 -0.011 0.000 1.046 39 D HN 0.181 nan 8.370 nan 0.000 0.498 40 L N 3.075 124.292 121.223 -0.009 0.000 2.627 40 L HA 0.046 4.386 4.340 -0.002 0.000 0.233 40 L C 2.323 179.191 176.870 -0.004 0.000 1.144 40 L CA 0.364 55.201 54.840 -0.005 0.000 0.892 40 L CB -0.699 41.359 42.059 -0.002 0.000 1.039 40 L HN 0.497 nan 8.230 nan 0.000 0.442 41 T N -1.918 112.632 114.554 -0.005 0.000 2.777 41 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 41 T C 2.025 176.722 174.700 -0.005 0.000 1.040 41 T CA 1.151 63.247 62.100 -0.006 0.000 1.141 41 T CB -0.018 68.846 68.868 -0.007 0.000 0.868 41 T HN 0.309 nan 8.240 nan 0.000 0.444 42 A N 3.372 126.189 122.820 -0.005 0.000 1.841 42 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 42 A C 0.791 178.372 177.584 -0.004 0.000 1.199 42 A CA 1.589 53.623 52.037 -0.005 0.000 0.621 42 A CB -1.684 17.313 19.000 -0.005 0.000 0.835 42 A HN 0.585 nan 8.150 nan 0.000 0.445 43 P HA -0.094 nan 4.420 nan 0.000 0.215 43 P C 1.581 178.880 177.300 -0.001 0.000 1.157 43 P CA 1.464 64.563 63.100 -0.002 0.000 0.868 43 P CB -0.344 31.356 31.700 0.001 0.000 0.788 44 V N 0.168 120.081 119.914 -0.001 0.000 2.594 44 V HA -0.160 3.959 4.120 -0.002 0.000 0.253 44 V C 2.834 178.926 176.094 -0.003 0.000 1.069 44 V CA 2.171 64.471 62.300 -0.000 0.000 1.082 44 V CB -1.415 30.409 31.823 0.001 0.000 0.680 44 V HN 0.238 nan 8.190 nan 0.000 0.469 45 S N -0.383 115.314 115.700 -0.004 0.000 2.428 45 S HA -0.042 4.427 4.470 -0.002 0.000 0.230 45 S C 2.039 176.634 174.600 -0.008 0.000 1.014 45 S CA 1.175 59.371 58.200 -0.006 0.000 0.957 45 S CB -0.103 63.093 63.200 -0.007 0.000 0.784 45 S HN 0.625 nan 8.310 nan 0.000 0.499 46 A N 0.390 123.206 122.820 -0.007 0.000 2.021 46 A HA 0.149 4.469 4.320 -0.002 0.000 0.216 46 A C 2.161 179.739 177.584 -0.010 0.000 1.163 46 A CA 0.928 52.959 52.037 -0.009 0.000 0.676 46 A CB -0.551 18.444 19.000 -0.008 0.000 0.818 46 A HN 0.402 nan 8.150 nan 0.000 0.453 47 V N 0.270 120.180 119.914 -0.007 0.000 2.261 47 V HA -0.332 3.787 4.120 -0.002 0.000 0.246 47 V C 2.752 178.841 176.094 -0.008 0.000 1.047 47 V CA 2.346 64.642 62.300 -0.006 0.000 1.015 47 V CB -0.822 31.000 31.823 -0.001 0.000 0.642 47 V HN 0.823 nan 8.190 nan 0.000 0.446 48 Q N 0.194 119.990 119.800 -0.007 0.000 2.096 48 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 48 Q C 2.151 178.143 176.000 -0.014 0.000 0.982 48 Q CA 2.282 58.081 55.803 -0.008 0.000 0.850 48 Q CB -0.329 28.405 28.738 -0.006 0.000 0.901 48 Q HN 0.615 nan 8.270 nan 0.000 0.422 49 A N 0.596 123.407 122.820 -0.015 0.000 1.898 49 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 49 A C 2.271 179.839 177.584 -0.026 0.000 1.181 49 A CA 1.550 53.575 52.037 -0.020 0.000 0.620 49 A CB -0.895 18.094 19.000 -0.019 0.000 0.819 49 A HN 0.581 nan 8.150 nan 0.000 0.442 50 A N -0.832 121.974 122.820 -0.024 0.000 1.968 50 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 50 A C 2.127 179.690 177.584 -0.035 0.000 1.169 50 A CA 1.536 53.555 52.037 -0.030 0.000 0.638 50 A CB -0.587 18.398 19.000 -0.026 0.000 0.812 50 A HN 0.340 nan 8.150 nan 0.000 0.446 51 V N -0.626 119.272 119.914 -0.027 0.000 2.591 51 V HA -0.133 3.987 4.120 -0.002 0.000 0.249 51 V C 2.694 178.765 176.094 -0.038 0.000 1.053 51 V CA 1.939 64.224 62.300 -0.025 0.000 1.068 51 V CB -0.371 31.447 31.823 -0.008 0.000 0.689 51 V HN 0.534 nan 8.190 nan 0.000 0.462 52 S N 0.182 115.859 115.700 -0.038 0.000 2.356 52 S HA -0.206 4.263 4.470 -0.002 0.000 0.223 52 S C 1.968 176.524 174.600 -0.073 0.000 1.032 52 S CA 1.520 59.691 58.200 -0.050 0.000 1.005 52 S CB -0.447 62.730 63.200 -0.038 0.000 0.867 52 S HN 0.610 nan 8.310 nan 0.000 0.449 53 N N 0.910 119.571 118.700 -0.065 0.000 2.166 53 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 53 N C 1.739 177.188 175.510 -0.101 0.000 1.019 53 N CA 0.933 53.937 53.050 -0.076 0.000 0.856 53 N CB -0.263 38.188 38.487 -0.060 0.000 0.993 53 N HN 0.212 nan 8.380 nan 0.000 0.426 54 L N 1.447 122.613 121.223 -0.095 0.000 1.994 54 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 54 L C 2.260 179.011 176.870 -0.198 0.000 1.071 54 L CA 1.344 56.117 54.840 -0.112 0.000 0.745 54 L CB -0.844 41.176 42.059 -0.066 0.000 0.892 54 L HN -0.106 nan 8.230 nan 0.000 0.431 55 V N 0.249 120.029 119.914 -0.223 0.000 2.324 55 V HA -0.360 3.759 4.120 -0.002 0.000 0.250 55 V C 2.769 178.565 176.094 -0.497 0.000 1.060 55 V CA 2.217 64.251 62.300 -0.444 0.000 1.042 55 V CB -0.951 30.728 31.823 -0.240 0.000 0.650 55 V HN 0.551 nan 8.190 nan 0.000 0.450 56 R N 0.066 120.403 120.500 -0.272 0.000 2.082 56 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 56 R C 2.248 178.423 176.300 -0.208 0.000 1.136 56 R CA 2.212 58.191 56.100 -0.203 0.000 0.935 56 R CB -0.454 29.771 30.300 -0.124 0.000 0.842 56 R HN 0.392 nan 8.270 nan 0.000 0.430 57 V N 0.740 120.543 119.914 -0.183 0.000 2.392 57 V HA -0.177 3.942 4.120 -0.002 0.000 0.249 57 V C 2.408 178.410 176.094 -0.154 0.000 1.059 57 V CA 1.964 64.181 62.300 -0.139 0.000 1.051 57 V CB -1.041 30.712 31.823 -0.117 0.000 0.658 57 V HN 0.696 nan 8.190 nan 0.000 0.455 58 G N 0.017 108.635 108.800 -0.304 0.000 2.552 58 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 58 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 58 G C 1.581 176.364 174.900 -0.196 0.000 1.240 58 G CA 1.061 45.966 45.100 -0.324 0.000 0.796 58 G HN 0.451 nan 8.290 nan 0.000 0.568 59 K N 0.416 120.525 120.400 -0.486 0.000 2.097 59 K HA -0.215 4.104 4.320 -0.002 0.000 0.214 59 K C 2.441 179.044 176.600 0.004 0.000 1.052 59 K CA 1.867 58.099 56.287 -0.093 0.000 0.932 59 K CB -0.266 32.152 32.500 -0.138 0.000 0.716 59 K HN 0.456 nan 8.250 nan 0.000 0.455 60 E N -0.090 120.085 120.200 -0.042 0.000 2.033 60 E HA -0.190 4.159 4.350 -0.002 0.000 0.199 60 E C 2.106 178.731 176.600 0.042 0.000 1.011 60 E CA 1.932 58.330 56.400 -0.003 0.000 0.815 60 E CB -0.228 29.458 29.700 -0.023 0.000 0.755 60 E HN 0.334 nan 8.360 nan 0.000 0.451 61 T N 0.913 115.505 114.554 0.064 0.000 2.822 61 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 61 T C 2.019 176.798 174.700 0.131 0.000 1.064 61 T CA 0.964 63.136 62.100 0.121 0.000 1.131 61 T CB -0.164 68.813 68.868 0.182 0.000 0.858 61 T HN -0.031 nan 8.240 nan 0.000 0.483 62 V N 2.339 122.343 119.914 0.149 0.000 2.283 62 V HA -0.202 3.917 4.120 -0.002 0.000 0.243 62 V C 2.729 178.875 176.094 0.087 0.000 1.039 62 V CA 1.980 64.365 62.300 0.141 0.000 1.016 62 V CB -0.774 31.174 31.823 0.208 0.000 0.650 62 V HN 0.649 nan 8.190 nan 0.000 0.449 63 Q N -0.923 118.922 119.800 0.074 0.000 2.364 63 Q HA -0.154 4.185 4.340 -0.002 0.000 0.207 63 Q C 1.834 177.857 176.000 0.039 0.000 0.970 63 Q CA 1.865 57.697 55.803 0.049 0.000 0.888 63 Q CB -0.428 28.333 28.738 0.038 0.000 0.951 63 Q HN 0.474 nan 8.270 nan 0.000 0.469 64 T N 0.083 114.664 114.554 0.045 0.000 3.037 64 T HA 0.044 4.393 4.350 -0.002 0.000 0.251 64 T C 0.392 175.113 174.700 0.035 0.000 1.079 64 T CA 0.542 62.665 62.100 0.037 0.000 1.067 64 T CB 0.345 69.238 68.868 0.041 0.000 0.948 64 T HN 0.335 nan 8.240 nan 0.000 0.496 65 T N 1.576 116.154 114.554 0.040 0.000 2.902 65 T HA 0.208 4.557 4.350 -0.002 0.000 0.280 65 T C 0.911 175.618 174.700 0.013 0.000 0.992 65 T CA -0.589 61.526 62.100 0.025 0.000 1.015 65 T CB 1.047 69.932 68.868 0.027 0.000 1.044 65 T HN 0.399 nan 8.240 nan 0.000 0.520 66 E N 1.251 121.451 120.200 -0.000 0.000 2.501 66 E HA 0.137 4.486 4.350 -0.002 0.000 0.201 66 E C -0.311 176.282 176.600 -0.012 0.000 1.016 66 E CA -0.400 55.998 56.400 -0.005 0.000 0.920 66 E CB 0.372 30.068 29.700 -0.007 0.000 1.023 66 E HN 0.382 nan 8.360 nan 0.000 0.474 67 D N 1.691 122.081 120.400 -0.017 0.000 2.316 67 D HA 0.021 4.660 4.640 -0.002 0.000 0.245 67 D C 0.723 177.014 176.300 -0.016 0.000 1.171 67 D CA -0.147 53.837 54.000 -0.025 0.000 0.856 67 D CB 1.517 42.291 40.800 -0.044 0.000 1.090 67 D HN -0.058 nan 8.370 nan 0.000 0.476 68 Q N 3.348 123.138 119.800 -0.016 0.000 2.119 68 Q HA -0.079 4.260 4.340 -0.002 0.000 0.201 68 Q C 1.837 177.828 176.000 -0.016 0.000 0.972 68 Q CA 0.800 56.596 55.803 -0.012 0.000 0.847 68 Q CB 0.189 28.919 28.738 -0.012 0.000 0.903 68 Q HN 0.675 nan 8.270 nan 0.000 0.433 69 I N 0.243 120.801 120.570 -0.021 0.000 2.252 69 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 69 I C 2.280 178.384 176.117 -0.022 0.000 1.102 69 I CA 0.697 61.983 61.300 -0.024 0.000 1.385 69 I CB -1.003 36.981 38.000 -0.028 0.000 1.064 69 I HN 0.190 nan 8.210 nan 0.000 0.414 70 L N 1.279 122.490 121.223 -0.020 0.000 2.046 70 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 70 L C 2.522 179.395 176.870 0.004 0.000 1.077 70 L CA 1.887 56.724 54.840 -0.006 0.000 0.747 70 L CB -0.635 41.420 42.059 -0.006 0.000 0.896 70 L HN 0.092 nan 8.230 nan 0.000 0.432 71 K N -0.601 119.801 120.400 0.004 0.000 2.074 71 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 71 K C 2.125 178.712 176.600 -0.020 0.000 1.048 71 K CA 1.965 58.255 56.287 0.007 0.000 0.926 71 K CB -0.266 32.240 32.500 0.009 0.000 0.713 71 K HN 0.455 nan 8.250 nan 0.000 0.444 72 R N 0.169 120.652 120.500 -0.029 0.000 2.246 72 R HA -0.030 4.309 4.340 -0.002 0.000 0.199 72 R C 0.494 176.754 176.300 -0.067 0.000 0.984 72 R CA 1.209 57.282 56.100 -0.044 0.000 1.015 72 R CB 0.232 30.513 30.300 -0.032 0.000 0.930 72 R HN 0.053 nan 8.270 nan 0.000 0.475 73 D N 0.554 120.916 120.400 -0.064 0.000 2.324 73 D HA 0.005 4.644 4.640 -0.002 0.000 0.212 73 D C 1.849 178.078 176.300 -0.119 0.000 0.984 73 D CA 0.535 54.491 54.000 -0.072 0.000 0.885 73 D CB -0.001 40.776 40.800 -0.038 0.000 0.996 73 D HN 0.157 nan 8.370 nan 0.000 0.505 74 M N 0.592 120.115 119.600 -0.128 0.000 2.077 74 M HA -0.058 4.421 4.480 -0.002 0.000 0.261 74 M C -0.965 174.901 176.300 -0.723 0.000 1.070 74 M CA 1.575 56.752 55.300 -0.205 0.000 1.125 74 M CB -0.838 31.765 32.600 0.007 0.000 1.339 74 M HN -0.133 nan 8.290 nan 0.000 0.409 75 P HA -0.161 nan 4.420 nan 0.000 0.217 75 P C -1.484 175.373 177.300 -0.739 0.000 1.162 75 P CA 2.050 64.418 63.100 -1.221 0.000 0.901 75 P CB -1.524 29.907 31.700 -0.449 0.000 0.793 76 P HA -0.142 nan 4.420 nan 0.000 0.221 76 P C 1.231 178.434 177.300 -0.162 0.000 1.145 76 P CA 1.899 64.881 63.100 -0.197 0.000 0.795 76 P CB -0.635 30.990 31.700 -0.125 0.000 0.775 77 A N -1.062 121.629 122.820 -0.216 0.000 1.874 77 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 77 A C 1.775 179.369 177.584 0.016 0.000 1.189 77 A CA 1.024 53.009 52.037 -0.086 0.000 0.615 77 A CB -1.568 17.404 19.000 -0.047 0.000 0.830 77 A HN 0.029 nan 8.150 nan 0.000 0.443 78 F N 0.645 120.601 119.950 0.010 0.000 2.126 78 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 78 F C 2.072 177.875 175.800 0.004 0.000 1.096 78 F CA 0.669 58.671 58.000 0.004 0.000 1.255 78 F CB -1.325 37.678 39.000 0.004 0.000 0.997 78 F HN 0.108 nan 8.300 nan 0.000 0.479 79 I N 0.019 120.683 120.570 0.157 0.000 2.286 79 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 79 I C 2.583 178.739 176.117 0.064 0.000 1.115 79 I CA 1.499 62.857 61.300 0.096 0.000 1.392 79 I CB -0.522 37.495 38.000 0.028 0.000 1.065 79 I HN 0.127 nan 8.210 nan 0.000 0.418 80 K N 0.916 121.341 120.400 0.042 0.000 2.025 80 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 80 K C 2.212 178.838 176.600 0.044 0.000 1.049 80 K CA 1.834 58.141 56.287 0.032 0.000 0.933 80 K CB -0.082 32.428 32.500 0.017 0.000 0.714 80 K HN 0.301 nan 8.250 nan 0.000 0.438 81 V N -0.280 119.669 119.914 0.058 0.000 2.626 81 V HA -0.156 3.963 4.120 -0.002 0.000 0.252 81 V C 1.891 178.016 176.094 0.052 0.000 1.067 81 V CA 1.997 64.329 62.300 0.052 0.000 1.081 81 V CB -0.250 31.605 31.823 0.053 0.000 0.686 81 V HN 0.385 nan 8.190 nan 0.000 0.468 82 E N 0.948 121.189 120.200 0.068 0.000 2.028 82 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 82 E C 1.997 178.622 176.600 0.043 0.000 0.988 82 E CA 1.867 58.301 56.400 0.056 0.000 0.799 82 E CB -0.128 29.616 29.700 0.074 0.000 0.755 82 E HN 0.754 nan 8.360 nan 0.000 0.447 83 N N 0.044 118.771 118.700 0.044 0.000 2.309 83 N HA -0.100 4.639 4.740 -0.002 0.000 0.182 83 N C 1.337 176.872 175.510 0.040 0.000 1.018 83 N CA 1.040 54.114 53.050 0.039 0.000 0.876 83 N CB -0.073 38.436 38.487 0.037 0.000 0.972 83 N HN 0.189 nan 8.380 nan 0.000 0.434 84 A N -0.272 122.571 122.820 0.039 0.000 1.968 84 A HA -0.088 4.232 4.320 -0.002 0.000 0.217 84 A C 2.412 180.018 177.584 0.036 0.000 1.169 84 A CA 0.995 53.055 52.037 0.038 0.000 0.638 84 A CB -0.999 18.019 19.000 0.031 0.000 0.812 84 A HN 0.525 nan 8.150 nan 0.000 0.446 85 C N -1.548 117.771 119.300 0.030 0.000 2.486 85 C HA -0.024 4.435 4.460 -0.002 0.000 0.279 85 C C 2.751 177.754 174.990 0.022 0.000 1.302 85 C CA 1.814 60.846 59.018 0.023 0.000 1.720 85 C CB -1.369 26.381 27.740 0.017 0.000 2.030 85 C HN 0.552 nan 8.230 nan 0.000 0.490 86 T N 0.986 115.554 114.554 0.022 0.000 2.620 86 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 86 T C 1.785 176.499 174.700 0.022 0.000 1.044 86 T CA 2.345 64.456 62.100 0.018 0.000 1.161 86 T CB -0.324 68.556 68.868 0.020 0.000 0.862 86 T HN 0.671 nan 8.240 nan 0.000 0.438 87 K N 0.026 120.456 120.400 0.051 0.000 2.103 87 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 87 K C 2.161 178.813 176.600 0.086 0.000 1.048 87 K CA 0.934 57.279 56.287 0.098 0.000 0.930 87 K CB -0.276 32.317 32.500 0.154 0.000 0.716 87 K HN 0.180 nan 8.250 nan 0.000 0.444 88 L N 0.419 121.674 121.223 0.054 0.000 2.072 88 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 88 L C 2.048 178.930 176.870 0.020 0.000 1.079 88 L CA 1.182 56.045 54.840 0.039 0.000 0.752 88 L CB -0.143 41.931 42.059 0.025 0.000 0.906 88 L HN -0.098 nan 8.230 nan 0.000 0.436 89 V N -0.529 119.390 119.914 0.009 0.000 2.343 89 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 89 V C 2.758 178.842 176.094 -0.017 0.000 1.051 89 V CA 1.804 64.102 62.300 -0.004 0.000 1.036 89 V CB -0.533 31.286 31.823 -0.006 0.000 0.654 89 V HN 0.426 nan 8.190 nan 0.000 0.451 90 R N 0.756 121.238 120.500 -0.030 0.000 2.073 90 R HA 0.034 4.373 4.340 -0.002 0.000 0.229 90 R C 2.154 178.409 176.300 -0.075 0.000 1.120 90 R CA 1.676 57.734 56.100 -0.071 0.000 0.967 90 R CB -0.987 29.241 30.300 -0.121 0.000 0.862 90 R HN 0.429 nan 8.270 nan 0.000 0.436 91 A N 0.348 123.151 122.820 -0.029 0.000 1.933 91 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 91 A C 2.331 179.921 177.584 0.010 0.000 1.175 91 A CA 1.804 53.853 52.037 0.020 0.000 0.628 91 A CB -1.021 18.045 19.000 0.110 0.000 0.814 91 A HN 0.453 nan 8.150 nan 0.000 0.444 92 A N -0.864 121.957 122.820 0.003 0.000 1.851 92 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 92 A C 2.111 179.688 177.584 -0.011 0.000 1.195 92 A CA 1.850 53.885 52.037 -0.003 0.000 0.622 92 A CB -0.841 18.157 19.000 -0.004 0.000 0.831 92 A HN 0.609 nan 8.150 nan 0.000 0.444 93 Q N -1.142 118.646 119.800 -0.020 0.000 2.065 93 Q HA -0.301 4.038 4.340 -0.002 0.000 0.213 93 Q C 2.281 178.268 176.000 -0.022 0.000 1.012 93 Q CA 2.542 58.331 55.803 -0.024 0.000 0.876 93 Q CB -0.339 28.377 28.738 -0.037 0.000 0.954 93 Q HN 0.763 nan 8.270 nan 0.000 0.413 94 M N -0.217 119.364 119.600 -0.031 0.000 2.108 94 M HA -0.207 4.273 4.480 -0.002 0.000 0.261 94 M C 2.165 178.465 176.300 0.001 0.000 1.066 94 M CA 1.387 56.675 55.300 -0.022 0.000 1.107 94 M CB -0.277 32.301 32.600 -0.037 0.000 1.356 94 M HN 0.216 nan 8.290 nan 0.000 0.406 95 L N -0.260 120.964 121.223 0.002 0.000 2.201 95 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 95 L C 2.682 179.548 176.870 -0.007 0.000 1.105 95 L CA 1.075 55.915 54.840 0.000 0.000 0.775 95 L CB -0.557 41.498 42.059 -0.006 0.000 0.913 95 L HN 0.417 nan 8.230 nan 0.000 0.440 96 Q N 0.229 120.026 119.800 -0.005 0.000 2.050 96 Q HA -0.257 4.082 4.340 -0.002 0.000 0.202 96 Q C 2.301 178.307 176.000 0.009 0.000 0.980 96 Q CA 2.010 57.811 55.803 -0.003 0.000 0.840 96 Q CB -0.110 28.625 28.738 -0.004 0.000 0.898 96 Q HN 0.491 nan 8.270 nan 0.000 0.424 97 A N 0.494 123.321 122.820 0.012 0.000 1.851 97 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 97 A C 0.917 178.529 177.584 0.046 0.000 1.195 97 A CA 1.740 53.791 52.037 0.023 0.000 0.622 97 A CB -0.316 18.693 19.000 0.015 0.000 0.831 97 A HN 0.541 nan 8.150 nan 0.000 0.444 98 D N -2.359 118.074 120.400 0.055 0.000 2.375 98 D HA 0.419 5.058 4.640 -0.002 0.000 0.259 98 D C -2.309 174.043 176.300 0.087 0.000 1.235 98 D CA -2.181 51.883 54.000 0.107 0.000 0.924 98 D CB 1.249 42.118 40.800 0.116 0.000 1.143 98 D HN -0.097 nan 8.370 nan 0.000 0.529 99 P HA -0.152 nan 4.420 nan 0.000 0.219 99 P C 0.251 177.379 177.300 -0.288 0.000 1.144 99 P CA 1.264 64.249 63.100 -0.191 0.000 0.806 99 P CB -0.046 31.436 31.700 -0.365 0.000 0.771 100 Y N -2.453 117.859 120.300 0.021 0.000 2.485 100 Y HA 0.233 4.782 4.550 -0.002 0.000 0.260 100 Y C 1.237 177.153 175.900 0.027 0.000 1.173 100 Y CA -0.455 57.658 58.100 0.022 0.000 1.252 100 Y CB -0.209 38.262 38.460 0.018 0.000 1.123 100 Y HN -0.193 nan 8.280 nan 0.000 0.524 101 S N 0.416 116.204 115.700 0.146 0.000 2.515 101 S HA 0.047 4.516 4.470 -0.002 0.000 0.285 101 S C 1.257 175.915 174.600 0.097 0.000 1.265 101 S CA -0.282 57.985 58.200 0.111 0.000 1.079 101 S CB 0.659 63.912 63.200 0.087 0.000 0.877 101 S HN 0.205 nan 8.310 nan 0.000 0.493 102 V N 8.015 127.984 119.914 0.092 0.000 2.346 102 V HA 0.005 4.124 4.120 -0.002 0.000 0.244 102 V C -0.628 175.516 176.094 0.082 0.000 1.037 102 V CA 1.046 63.390 62.300 0.074 0.000 1.029 102 V CB -1.588 30.270 31.823 0.059 0.000 0.663 102 V HN 0.653 nan 8.190 nan 0.000 0.454 103 P HA -0.341 nan 4.420 nan 0.000 0.209 103 P C 1.757 179.252 177.300 0.326 0.000 1.080 103 P CA 2.787 66.027 63.100 0.233 0.000 0.971 103 P CB -0.373 31.471 31.700 0.240 0.000 0.768 104 A N -0.754 122.222 122.820 0.261 0.000 1.929 104 A HA -0.351 3.968 4.320 -0.002 0.000 0.221 104 A C 2.376 180.063 177.584 0.172 0.000 1.211 104 A CA 2.617 54.788 52.037 0.224 0.000 0.657 104 A CB -1.446 17.611 19.000 0.096 0.000 0.827 104 A HN 0.089 nan 8.150 nan 0.000 0.462 105 R N -0.721 119.837 120.500 0.098 0.000 2.113 105 R HA -0.210 4.129 4.340 -0.002 0.000 0.244 105 R C 1.518 177.821 176.300 0.004 0.000 1.142 105 R CA 2.060 58.185 56.100 0.041 0.000 0.953 105 R CB -0.382 29.936 30.300 0.031 0.000 0.860 105 R HN 0.584 nan 8.270 nan 0.000 0.438 106 D N -0.960 119.421 120.400 -0.031 0.000 2.183 106 D HA -0.137 4.502 4.640 -0.002 0.000 0.203 106 D C 1.699 177.861 176.300 -0.231 0.000 0.969 106 D CA 1.132 55.033 54.000 -0.165 0.000 0.842 106 D CB -0.350 40.279 40.800 -0.284 0.000 0.957 106 D HN 0.321 nan 8.370 nan 0.000 0.484 107 Y N 0.642 120.931 120.300 -0.018 0.000 2.181 107 Y HA -0.106 4.443 4.550 -0.002 0.000 0.288 107 Y C 2.317 178.201 175.900 -0.027 0.000 1.146 107 Y CA 0.375 58.465 58.100 -0.017 0.000 1.164 107 Y CB -0.526 37.928 38.460 -0.010 0.000 0.982 107 Y HN -0.073 nan 8.280 nan 0.000 0.515 108 L N -0.293 120.990 121.223 0.100 0.000 2.013 108 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 108 L C 2.122 178.967 176.870 -0.041 0.000 1.073 108 L CA 1.546 56.401 54.840 0.025 0.000 0.753 108 L CB -0.694 41.370 42.059 0.009 0.000 0.890 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 I N -0.419 120.099 120.570 -0.087 0.000 2.113 109 I HA -0.288 3.881 4.170 -0.002 0.000 0.238 109 I C 2.198 178.260 176.117 -0.093 0.000 1.070 109 I CA 1.523 62.741 61.300 -0.138 0.000 1.332 109 I CB -1.510 36.399 38.000 -0.152 0.000 1.044 109 I HN 0.312 nan 8.210 nan 0.000 0.402 110 D N 0.942 121.290 120.400 -0.087 0.000 2.117 110 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 110 D C 2.261 178.550 176.300 -0.020 0.000 0.987 110 D CA 1.462 55.425 54.000 -0.062 0.000 0.829 110 D CB -0.613 40.132 40.800 -0.092 0.000 0.961 110 D HN 0.378 nan 8.370 nan 0.000 0.460 111 G N 0.637 109.440 108.800 0.005 0.000 2.529 111 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.219 111 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.219 111 G C 1.836 176.741 174.900 0.009 0.000 1.177 111 G CA 1.544 46.660 45.100 0.027 0.000 0.773 111 G HN 0.307 nan 8.290 nan 0.000 0.573 112 S N 0.045 115.739 115.700 -0.011 0.000 2.368 112 S HA -0.008 4.462 4.470 -0.002 0.000 0.224 112 S C 2.286 176.884 174.600 -0.003 0.000 1.029 112 S CA 0.711 58.905 58.200 -0.011 0.000 0.988 112 S CB -0.215 62.967 63.200 -0.030 0.000 0.838 112 S HN 0.315 nan 8.310 nan 0.000 0.462 113 R N 0.784 121.276 120.500 -0.012 0.000 2.091 113 R HA -0.097 4.242 4.340 -0.002 0.000 0.238 113 R C 2.623 178.930 176.300 0.013 0.000 1.136 113 R CA 1.447 57.548 56.100 0.001 0.000 0.959 113 R CB -0.931 29.362 30.300 -0.011 0.000 0.856 113 R HN 0.520 nan 8.270 nan 0.000 0.437 114 G N 0.742 109.548 108.800 0.010 0.000 2.432 114 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 114 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 114 G C 1.470 176.383 174.900 0.021 0.000 1.135 114 G CA 0.465 45.575 45.100 0.017 0.000 0.767 114 G HN 0.214 nan 8.290 nan 0.000 0.550 115 I N -0.171 120.410 120.570 0.018 0.000 2.286 115 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 115 I C 2.534 178.658 176.117 0.012 0.000 1.104 115 I CA 0.369 61.678 61.300 0.016 0.000 1.397 115 I CB -0.148 37.859 38.000 0.012 0.000 1.072 115 I HN 0.171 nan 8.210 nan 0.000 0.417 116 L N 0.311 121.544 121.223 0.017 0.000 2.012 116 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 116 L C 2.571 179.454 176.870 0.021 0.000 1.073 116 L CA 1.938 56.790 54.840 0.020 0.000 0.748 116 L CB -0.645 41.445 42.059 0.051 0.000 0.891 116 L HN 0.071 nan 8.230 nan 0.000 0.431 117 S N -0.129 115.592 115.700 0.035 0.000 2.351 117 S HA -0.138 4.331 4.470 -0.002 0.000 0.220 117 S C 1.898 176.515 174.600 0.028 0.000 1.035 117 S CA 1.273 59.498 58.200 0.040 0.000 1.031 117 S CB -1.196 62.026 63.200 0.037 0.000 0.928 117 S HN 0.719 nan 8.310 nan 0.000 0.433 118 G N 1.156 109.971 108.800 0.025 0.000 2.476 118 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 118 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 118 G C 1.492 176.407 174.900 0.026 0.000 1.164 118 G CA 1.733 46.849 45.100 0.028 0.000 0.768 118 G HN 0.511 nan 8.290 nan 0.000 0.560 119 T N 0.762 115.322 114.554 0.010 0.000 2.652 119 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 119 T C 2.639 177.319 174.700 -0.033 0.000 1.039 119 T CA 1.848 63.941 62.100 -0.011 0.000 1.153 119 T CB -0.539 68.305 68.868 -0.040 0.000 0.863 119 T HN 0.377 nan 8.240 nan 0.000 0.428 120 S N 1.168 116.835 115.700 -0.057 0.000 2.359 120 S HA -0.241 4.228 4.470 -0.002 0.000 0.223 120 S C 1.792 176.399 174.600 0.011 0.000 1.039 120 S CA 1.953 60.112 58.200 -0.068 0.000 1.042 120 S CB -0.794 62.377 63.200 -0.049 0.000 0.915 120 S HN 0.393 nan 8.310 nan 0.000 0.439 121 D N 1.165 121.583 120.400 0.030 0.000 2.127 121 D HA -0.140 4.499 4.640 -0.002 0.000 0.190 121 D C 1.990 178.321 176.300 0.051 0.000 1.000 121 D CA 1.409 55.433 54.000 0.040 0.000 0.839 121 D CB -0.840 39.975 40.800 0.025 0.000 0.955 121 D HN 0.428 nan 8.370 nan 0.000 0.446 122 L N 0.274 121.528 121.223 0.052 0.000 2.051 122 L HA -0.220 4.119 4.340 -0.002 0.000 0.214 122 L C 2.385 179.325 176.870 0.117 0.000 1.076 122 L CA 1.228 56.120 54.840 0.086 0.000 0.758 122 L CB -0.129 41.990 42.059 0.101 0.000 0.890 122 L HN 0.068 nan 8.230 nan 0.000 0.433 123 L N -1.620 119.650 121.223 0.078 0.000 2.109 123 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 123 L C 2.426 179.401 176.870 0.176 0.000 1.086 123 L CA 0.397 55.300 54.840 0.104 0.000 0.760 123 L CB -0.457 41.606 42.059 0.007 0.000 0.910 123 L HN 0.264 nan 8.230 nan 0.000 0.437 124 L N -0.316 120.994 121.223 0.145 0.000 2.079 124 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 124 L C 2.560 179.509 176.870 0.133 0.000 1.081 124 L CA 1.922 56.861 54.840 0.166 0.000 0.752 124 L CB -0.837 41.293 42.059 0.118 0.000 0.896 124 L HN 0.153 nan 8.230 nan 0.000 0.433 125 T N -1.782 112.844 114.554 0.119 0.000 2.812 125 T HA -0.183 4.166 4.350 -0.002 0.000 0.264 125 T C 1.671 176.441 174.700 0.117 0.000 1.042 125 T CA 1.250 63.405 62.100 0.092 0.000 1.140 125 T CB -0.275 68.633 68.868 0.067 0.000 0.870 125 T HN 0.329 nan 8.240 nan 0.000 0.445 126 F N 1.625 121.598 119.950 0.038 0.000 2.234 126 F HA -0.028 4.499 4.527 0.001 0.000 0.299 126 F C 1.999 177.824 175.800 0.040 0.000 1.087 126 F CA 1.476 59.499 58.000 0.038 0.000 1.340 126 F CB -0.176 38.846 39.000 0.037 0.000 1.031 126 F HN 0.153 nan 8.300 nan 0.000 0.500 127 D N -0.087 120.436 120.400 0.205 0.000 2.144 127 D HA -0.183 4.456 4.640 -0.002 0.000 0.200 127 D C 2.029 178.344 176.300 0.025 0.000 0.978 127 D CA 1.540 55.624 54.000 0.139 0.000 0.833 127 D CB -0.075 40.876 40.800 0.252 0.000 0.961 127 D HN 0.441 nan 8.370 nan 0.000 0.470 128 E N 0.057 120.268 120.200 0.018 0.000 2.058 128 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 128 E C 2.174 178.722 176.600 -0.087 0.000 0.997 128 E CA 0.892 57.277 56.400 -0.024 0.000 0.801 128 E CB -0.207 29.483 29.700 -0.016 0.000 0.746 128 E HN 0.357 nan 8.360 nan 0.000 0.450 129 A N 2.038 124.764 122.820 -0.157 0.000 1.869 129 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 129 A C 2.025 179.476 177.584 -0.221 0.000 1.203 129 A CA 1.817 53.721 52.037 -0.222 0.000 0.638 129 A CB -0.570 18.216 19.000 -0.357 0.000 0.831 129 A HN 0.138 nan 8.150 nan 0.000 0.450 130 E N -0.285 119.743 120.200 -0.287 0.000 2.118 130 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 130 E C 2.152 178.702 176.600 -0.084 0.000 0.992 130 E CA 1.334 57.628 56.400 -0.177 0.000 0.804 130 E CB -0.771 28.847 29.700 -0.137 0.000 0.741 130 E HN 0.424 nan 8.360 nan 0.000 0.458 131 V N 1.419 121.297 119.914 -0.060 0.000 2.427 131 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 131 V C 2.418 178.487 176.094 -0.042 0.000 1.051 131 V CA 1.579 63.860 62.300 -0.032 0.000 1.048 131 V CB -0.417 31.398 31.823 -0.012 0.000 0.666 131 V HN 0.194 nan 8.190 nan 0.000 0.456 132 R N 0.014 120.481 120.500 -0.056 0.000 2.066 132 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 132 R C 2.428 178.700 176.300 -0.047 0.000 1.131 132 R CA 1.300 57.370 56.100 -0.050 0.000 0.955 132 R CB -0.348 29.919 30.300 -0.055 0.000 0.851 132 R HN 0.494 nan 8.270 nan 0.000 0.432 133 K N 0.678 121.043 120.400 -0.057 0.000 2.034 133 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 133 K C 2.145 178.723 176.600 -0.037 0.000 1.051 133 K CA 1.689 57.947 56.287 -0.049 0.000 0.931 133 K CB -0.368 32.098 32.500 -0.057 0.000 0.715 133 K HN 0.208 nan 8.250 nan 0.000 0.446 134 I N 0.924 121.474 120.570 -0.033 0.000 2.208 134 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 134 I C 2.393 178.496 176.117 -0.024 0.000 1.097 134 I CA 1.245 62.531 61.300 -0.024 0.000 1.363 134 I CB -0.301 37.689 38.000 -0.017 0.000 1.051 134 I HN 0.140 nan 8.210 nan 0.000 0.413 135 I N 0.124 120.678 120.570 -0.027 0.000 2.335 135 I HA -0.287 3.882 4.170 -0.002 0.000 0.251 135 I C 2.744 178.847 176.117 -0.025 0.000 1.129 135 I CA 1.220 62.505 61.300 -0.026 0.000 1.402 135 I CB -0.308 37.674 38.000 -0.029 0.000 1.069 135 I HN 0.173 nan 8.210 nan 0.000 0.424 136 R N 0.076 120.560 120.500 -0.027 0.000 2.127 136 R HA -0.050 4.289 4.340 -0.002 0.000 0.217 136 R C 2.281 178.566 176.300 -0.025 0.000 1.074 136 R CA 0.783 56.868 56.100 -0.025 0.000 0.991 136 R CB 0.061 30.344 30.300 -0.028 0.000 0.895 136 R HN 0.190 nan 8.270 nan 0.000 0.450 137 V N 0.538 120.436 119.914 -0.027 0.000 2.287 137 V HA -0.387 3.732 4.120 -0.002 0.000 0.248 137 V C 2.501 178.581 176.094 -0.024 0.000 1.053 137 V CA 1.910 64.193 62.300 -0.028 0.000 1.027 137 V CB -0.581 31.226 31.823 -0.027 0.000 0.646 137 V HN 0.454 nan 8.190 nan 0.000 0.447 138 C N -0.216 119.073 119.300 -0.019 0.000 2.413 138 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 138 C C 2.718 177.702 174.990 -0.010 0.000 1.228 138 C CA 1.063 60.072 59.018 -0.015 0.000 1.731 138 C CB -1.105 26.625 27.740 -0.015 0.000 2.042 138 C HN 0.528 nan 8.230 nan 0.000 0.468 139 K N 0.614 121.007 120.400 -0.012 0.000 2.152 139 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 139 K C 2.192 178.793 176.600 0.002 0.000 1.048 139 K CA 1.481 57.765 56.287 -0.006 0.000 0.933 139 K CB -0.477 32.017 32.500 -0.010 0.000 0.721 139 K HN 0.649 nan 8.250 nan 0.000 0.447 140 G N 1.771 110.567 108.800 -0.007 0.000 2.421 140 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 140 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 140 G C 1.396 176.305 174.900 0.014 0.000 1.171 140 G CA 0.563 45.657 45.100 -0.009 0.000 0.775 140 G HN 0.076 nan 8.290 nan 0.000 0.543 141 I N 0.345 120.920 120.570 0.008 0.000 2.286 141 I HA -0.062 4.107 4.170 -0.002 0.000 0.248 141 I C 2.647 178.801 176.117 0.062 0.000 1.115 141 I CA 0.631 61.953 61.300 0.036 0.000 1.392 141 I CB -1.085 36.923 38.000 0.012 0.000 1.065 141 I HN 0.082 nan 8.210 nan 0.000 0.418 142 L N 0.894 122.139 121.223 0.036 0.000 2.027 142 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 142 L C 2.477 179.375 176.870 0.046 0.000 1.074 142 L CA 1.702 56.559 54.840 0.029 0.000 0.745 142 L CB -0.761 41.303 42.059 0.009 0.000 0.898 142 L HN 0.204 nan 8.230 nan 0.000 0.433 143 E N -1.788 118.447 120.200 0.058 0.000 2.033 143 E HA -0.320 4.029 4.350 -0.002 0.000 0.199 143 E C 2.099 178.776 176.600 0.127 0.000 1.011 143 E CA 1.896 58.343 56.400 0.078 0.000 0.815 143 E CB -0.321 29.429 29.700 0.084 0.000 0.755 143 E HN 0.464 nan 8.360 nan 0.000 0.451 144 Y N 0.604 120.902 120.300 -0.004 0.000 2.421 144 Y HA -0.084 4.463 4.550 -0.005 0.000 0.292 144 Y C 1.749 177.699 175.900 0.084 0.000 1.136 144 Y CA 0.836 58.935 58.100 -0.000 0.000 1.255 144 Y CB 0.080 38.482 38.460 -0.096 0.000 0.991 144 Y HN 0.029 nan 8.280 nan 0.000 0.552 145 L N -0.830 120.453 121.223 0.100 0.000 2.093 145 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 145 L C 2.483 179.361 176.870 0.014 0.000 1.085 145 L CA 1.797 56.681 54.840 0.073 0.000 0.755 145 L CB -0.988 41.100 42.059 0.048 0.000 0.904 145 L HN 0.274 nan 8.230 nan 0.000 0.435 146 T N -3.755 110.799 114.554 0.000 0.000 2.977 146 T HA -0.088 4.261 4.350 -0.002 0.000 0.271 146 T C 1.573 176.240 174.700 -0.055 0.000 1.105 146 T CA 0.794 62.878 62.100 -0.028 0.000 1.116 146 T CB -0.389 68.471 68.868 -0.014 0.000 0.878 146 T HN 0.126 nan 8.240 nan 0.000 0.509 147 V N 1.113 120.991 119.914 -0.061 0.000 3.306 147 V HA 0.225 4.344 4.120 -0.002 0.000 0.264 147 V C 3.011 178.990 176.094 -0.191 0.000 1.149 147 V CA 0.605 62.849 62.300 -0.093 0.000 1.143 147 V CB -1.050 30.705 31.823 -0.113 0.000 0.767 147 V HN 0.651 nan 8.190 nan 0.000 0.476 148 A N 1.604 124.283 122.820 -0.234 0.000 1.917 148 A HA -0.285 4.034 4.320 -0.002 0.000 0.219 148 A C 2.144 179.482 177.584 -0.409 0.000 1.182 148 A CA 2.096 53.838 52.037 -0.492 0.000 0.633 148 A CB -0.448 18.369 19.000 -0.306 0.000 0.819 148 A HN 0.789 nan 8.150 nan 0.000 0.448 149 E N 0.245 120.273 120.200 -0.288 0.000 2.401 149 E HA -0.081 4.268 4.350 -0.002 0.000 0.199 149 E C 1.318 177.773 176.600 -0.243 0.000 1.023 149 E CA 1.281 57.503 56.400 -0.298 0.000 0.859 149 E CB -0.515 29.058 29.700 -0.211 0.000 0.780 149 E HN 0.688 nan 8.360 nan 0.000 0.523 150 V N -1.214 118.587 119.914 -0.189 0.000 3.621 150 V HA 0.205 4.324 4.120 -0.002 0.000 0.285 150 V C 0.655 176.707 176.094 -0.070 0.000 1.346 150 V CA -0.461 61.781 62.300 -0.098 0.000 1.104 150 V CB 0.332 32.120 31.823 -0.058 0.000 0.913 150 V HN 0.049 nan 8.190 nan 0.000 0.432 151 V N 1.894 121.722 119.914 -0.143 0.000 2.470 151 V HA 0.317 4.436 4.120 -0.002 0.000 0.276 151 V C 1.024 177.180 176.094 0.103 0.000 1.040 151 V CA 0.538 62.792 62.300 -0.076 0.000 1.008 151 V CB 0.656 32.355 31.823 -0.208 0.000 0.990 151 V HN 0.593 nan 8.190 nan 0.000 0.477 152 E N 1.444 121.714 120.200 0.116 0.000 2.467 152 E HA 0.069 4.418 4.350 -0.002 0.000 0.213 152 E C 0.823 177.450 176.600 0.044 0.000 0.823 152 E CA 0.244 56.736 56.400 0.152 0.000 1.233 152 E CB 0.891 30.662 29.700 0.119 0.000 1.233 152 E HN 0.863 nan 8.360 nan 0.000 0.585 153 T N -1.269 113.304 114.554 0.032 0.000 2.881 153 T HA 0.213 4.562 4.350 -0.002 0.000 0.278 153 T C 0.838 175.550 174.700 0.021 0.000 0.982 153 T CA -0.582 61.525 62.100 0.013 0.000 0.989 153 T CB 1.474 70.349 68.868 0.013 0.000 1.058 153 T HN -0.135 nan 8.240 nan 0.000 0.529 154 M N 0.575 120.183 119.600 0.013 0.000 2.388 154 M HA 0.107 4.587 4.480 -0.002 0.000 0.265 154 M C 2.019 178.338 176.300 0.031 0.000 1.088 154 M CA 1.253 56.565 55.300 0.020 0.000 1.134 154 M CB -0.814 31.792 32.600 0.010 0.000 1.384 154 M HN 0.887 nan 8.290 nan 0.000 0.447 155 E N -1.869 118.349 120.200 0.029 0.000 2.371 155 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 155 E C 0.979 177.609 176.600 0.051 0.000 1.012 155 E CA 1.023 57.446 56.400 0.037 0.000 0.860 155 E CB -0.359 29.359 29.700 0.030 0.000 0.811 155 E HN 0.369 nan 8.360 nan 0.000 0.502 156 D N 0.721 121.151 120.400 0.049 0.000 2.277 156 D HA -0.066 4.573 4.640 -0.002 0.000 0.208 156 D C 1.813 178.163 176.300 0.084 0.000 0.962 156 D CA 0.406 54.443 54.000 0.063 0.000 0.865 156 D CB 0.119 40.946 40.800 0.045 0.000 0.939 156 D HN 0.223 nan 8.370 nan 0.000 0.510 157 L N 0.478 121.740 121.223 0.065 0.000 2.141 157 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 157 L C 1.995 178.949 176.870 0.139 0.000 1.094 157 L CA 1.186 56.074 54.840 0.080 0.000 0.763 157 L CB -0.310 41.778 42.059 0.049 0.000 0.908 157 L HN -0.170 nan 8.230 nan 0.000 0.437 158 V N -0.648 119.328 119.914 0.104 0.000 2.358 158 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 158 V C 2.460 178.623 176.094 0.116 0.000 1.047 158 V CA 2.127 64.485 62.300 0.097 0.000 1.035 158 V CB -1.434 30.428 31.823 0.066 0.000 0.658 158 V HN 0.526 nan 8.190 nan 0.000 0.452 159 T N -0.701 113.928 114.554 0.125 0.000 2.607 159 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 159 T C 1.720 176.539 174.700 0.199 0.000 1.049 159 T CA 2.477 64.659 62.100 0.138 0.000 1.162 159 T CB -0.471 68.480 68.868 0.138 0.000 0.863 159 T HN 0.501 nan 8.240 nan 0.000 0.424 160 Y N 1.952 122.315 120.300 0.105 0.000 2.014 160 Y HA -0.271 4.275 4.550 -0.007 0.000 0.272 160 Y C 2.834 178.837 175.900 0.171 0.000 1.164 160 Y CA 2.150 60.338 58.100 0.146 0.000 1.114 160 Y CB -1.033 37.444 38.460 0.029 0.000 0.961 160 Y HN 0.175 nan 8.280 nan 0.000 0.489 161 T N 1.022 115.740 114.554 0.275 0.000 2.685 161 T HA -0.322 4.028 4.350 -0.002 0.000 0.268 161 T C 1.916 176.655 174.700 0.066 0.000 1.034 161 T CA 1.989 64.179 62.100 0.151 0.000 1.149 161 T CB -0.428 68.523 68.868 0.137 0.000 0.860 161 T HN 0.416 nan 8.240 nan 0.000 0.449 162 K N 1.061 121.501 120.400 0.067 0.000 2.032 162 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 162 K C 1.838 178.426 176.600 -0.020 0.000 1.048 162 K CA 1.794 58.097 56.287 0.027 0.000 0.927 162 K CB -0.204 32.317 32.500 0.036 0.000 0.712 162 K HN 0.235 nan 8.250 nan 0.000 0.441 163 N N 1.046 119.722 118.700 -0.039 0.000 2.207 163 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 163 N C 1.711 177.081 175.510 -0.234 0.000 1.020 163 N CA 0.863 53.808 53.050 -0.175 0.000 0.858 163 N CB -0.384 37.916 38.487 -0.312 0.000 0.991 163 N HN 0.174 nan 8.380 nan 0.000 0.427 164 L N 0.868 122.001 121.223 -0.151 0.000 2.240 164 L HA 0.217 4.556 4.340 -0.002 0.000 0.211 164 L C 1.824 178.659 176.870 -0.059 0.000 1.106 164 L CA 1.084 55.859 54.840 -0.108 0.000 0.793 164 L CB -0.980 41.027 42.059 -0.086 0.000 0.927 164 L HN 0.125 nan 8.230 nan 0.000 0.446 165 G N 0.325 109.104 108.800 -0.034 0.000 2.701 165 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.215 165 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.215 165 G C -0.494 174.390 174.900 -0.026 0.000 1.297 165 G CA 1.073 46.166 45.100 -0.012 0.000 0.807 165 G HN 0.345 nan 8.290 nan 0.000 0.608 166 P HA -0.109 nan 4.420 nan 0.000 0.217 166 P C 2.021 179.286 177.300 -0.058 0.000 1.148 166 P CA 1.847 64.920 63.100 -0.045 0.000 0.834 166 P CB -0.463 31.206 31.700 -0.052 0.000 0.783 167 G N -0.903 107.845 108.800 -0.086 0.000 2.421 167 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.216 167 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.216 167 G C 1.511 176.378 174.900 -0.055 0.000 1.171 167 G CA 1.154 46.198 45.100 -0.094 0.000 0.775 167 G HN 0.189 nan 8.290 nan 0.000 0.543 168 M N 0.975 120.553 119.600 -0.037 0.000 2.086 168 M HA -0.008 4.471 4.480 -0.002 0.000 0.261 168 M C 2.595 178.887 176.300 -0.015 0.000 1.067 168 M CA 1.942 57.232 55.300 -0.016 0.000 1.116 168 M CB -0.872 31.726 32.600 -0.002 0.000 1.348 168 M HN 0.164 nan 8.290 nan 0.000 0.407 169 T N 0.534 115.078 114.554 -0.016 0.000 2.607 169 T HA -0.268 4.081 4.350 -0.002 0.000 0.267 169 T C 1.763 176.454 174.700 -0.015 0.000 1.049 169 T CA 2.153 64.245 62.100 -0.013 0.000 1.162 169 T CB -0.419 68.441 68.868 -0.014 0.000 0.863 169 T HN 0.485 nan 8.240 nan 0.000 0.424 170 K N 0.568 120.954 120.400 -0.024 0.000 2.044 170 K HA -0.184 4.135 4.320 -0.002 0.000 0.210 170 K C 2.455 179.044 176.600 -0.019 0.000 1.049 170 K CA 1.879 58.152 56.287 -0.024 0.000 0.927 170 K CB -0.338 32.142 32.500 -0.034 0.000 0.713 170 K HN 0.372 nan 8.250 nan 0.000 0.443 171 M N 0.364 119.952 119.600 -0.020 0.000 2.080 171 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 171 M C 2.074 178.370 176.300 -0.008 0.000 1.068 171 M CA 2.122 57.413 55.300 -0.015 0.000 1.109 171 M CB -0.240 32.351 32.600 -0.015 0.000 1.342 171 M HN 0.269 nan 8.290 nan 0.000 0.405 172 A N 0.642 123.459 122.820 -0.006 0.000 1.883 172 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 172 A C 2.184 179.769 177.584 0.001 0.000 1.186 172 A CA 2.278 54.315 52.037 -0.000 0.000 0.624 172 A CB -0.911 18.090 19.000 0.001 0.000 0.822 172 A HN 0.701 nan 8.150 nan 0.000 0.444 173 K N -1.037 119.362 120.400 -0.001 0.000 2.148 173 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 173 K C 2.006 178.607 176.600 0.003 0.000 1.050 173 K CA 1.573 57.861 56.287 0.001 0.000 0.942 173 K CB -0.199 32.300 32.500 -0.002 0.000 0.724 173 K HN 0.507 nan 8.250 nan 0.000 0.446 174 M N 0.496 120.096 119.600 -0.000 0.000 2.435 174 M HA -0.033 4.446 4.480 -0.002 0.000 0.265 174 M C 1.442 177.745 176.300 0.005 0.000 1.104 174 M CA 0.786 56.087 55.300 0.001 0.000 1.140 174 M CB 0.165 32.762 32.600 -0.005 0.000 1.372 174 M HN 0.137 nan 8.290 nan 0.000 0.456 175 I N 0.943 121.516 120.570 0.005 0.000 2.286 175 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 175 I C 2.060 178.186 176.117 0.016 0.000 1.104 175 I CA 1.393 62.699 61.300 0.009 0.000 1.397 175 I CB -1.416 36.589 38.000 0.007 0.000 1.072 175 I HN 0.328 nan 8.210 nan 0.000 0.417 176 D N 1.309 121.717 120.400 0.014 0.000 2.092 176 D HA -0.237 4.402 4.640 -0.002 0.000 0.193 176 D C 2.011 178.322 176.300 0.019 0.000 0.994 176 D CA 1.623 55.633 54.000 0.017 0.000 0.828 176 D CB 0.019 40.826 40.800 0.013 0.000 0.963 176 D HN 0.337 nan 8.370 nan 0.000 0.450 177 E N -0.808 119.402 120.200 0.017 0.000 2.204 177 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 177 E C 2.074 178.689 176.600 0.024 0.000 0.989 177 E CA 0.540 56.951 56.400 0.019 0.000 0.824 177 E CB 0.089 29.798 29.700 0.015 0.000 0.756 177 E HN 0.048 nan 8.360 nan 0.000 0.477 178 R N 1.460 121.976 120.500 0.026 0.000 2.062 178 R HA -0.161 4.178 4.340 -0.002 0.000 0.229 178 R C 2.185 178.512 176.300 0.046 0.000 1.128 178 R CA 1.991 58.112 56.100 0.034 0.000 0.960 178 R CB -0.339 29.979 30.300 0.031 0.000 0.855 178 R HN 0.128 nan 8.270 nan 0.000 0.432 179 Q N 0.314 120.140 119.800 0.044 0.000 2.096 179 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 179 Q C 1.885 177.918 176.000 0.056 0.000 0.982 179 Q CA 1.972 57.809 55.803 0.057 0.000 0.850 179 Q CB -0.679 28.090 28.738 0.051 0.000 0.901 179 Q HN 0.483 nan 8.270 nan 0.000 0.422 180 Q N -0.077 119.748 119.800 0.041 0.000 2.308 180 Q HA -0.170 4.169 4.340 -0.002 0.000 0.209 180 Q C 1.546 177.568 176.000 0.037 0.000 0.985 180 Q CA 1.273 57.097 55.803 0.035 0.000 0.881 180 Q CB 0.033 28.786 28.738 0.026 0.000 0.917 180 Q HN 0.470 nan 8.270 nan 0.000 0.443 181 E N -0.004 120.222 120.200 0.042 0.000 2.250 181 E HA 0.039 4.388 4.350 -0.002 0.000 0.192 181 E C 0.321 176.951 176.600 0.050 0.000 0.986 181 E CA 0.244 56.666 56.400 0.037 0.000 0.849 181 E CB 0.160 29.878 29.700 0.031 0.000 0.797 181 E HN 0.311 nan 8.360 nan 0.000 0.482 182 L N 1.417 122.692 121.223 0.085 0.000 2.439 182 L HA 0.050 4.389 4.340 -0.002 0.000 0.269 182 L C 1.543 178.488 176.870 0.124 0.000 1.179 182 L CA 0.329 55.252 54.840 0.139 0.000 0.828 182 L CB 0.579 42.755 42.059 0.195 0.000 1.106 182 L HN -0.006 nan 8.230 nan 0.000 0.467 183 T N -3.307 111.344 114.554 0.163 0.000 3.069 183 T HA 0.159 4.508 4.350 -0.002 0.000 0.252 183 T C 0.397 175.096 174.700 -0.002 0.000 1.053 183 T CA -0.184 61.962 62.100 0.076 0.000 0.964 183 T CB -0.319 68.582 68.868 0.055 0.000 1.005 183 T HN 0.437 nan 8.240 nan 0.000 0.532 184 H N 0.916 119.985 119.070 -0.001 0.000 2.467 184 H HA 0.469 5.025 4.556 -0.001 0.000 0.331 184 H C 1.161 176.440 175.328 -0.082 0.000 1.120 184 H CA -0.598 55.377 56.048 -0.122 0.000 1.270 184 H CB 1.460 30.994 29.762 -0.379 0.000 1.466 184 H HN -0.055 nan 8.280 nan 0.000 0.504 185 Q N 1.804 121.601 119.800 -0.006 0.000 2.226 185 Q HA -0.050 4.289 4.340 -0.002 0.000 0.199 185 Q C 1.269 177.295 176.000 0.043 0.000 0.945 185 Q CA 0.739 56.552 55.803 0.017 0.000 0.861 185 Q CB 0.377 29.110 28.738 -0.007 0.000 0.953 185 Q HN 0.759 nan 8.270 nan 0.000 0.490 186 E N -0.255 119.960 120.200 0.025 0.000 2.085 186 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 186 E C 1.848 178.554 176.600 0.177 0.000 0.994 186 E CA 1.215 57.662 56.400 0.079 0.000 0.801 186 E CB -0.201 29.545 29.700 0.076 0.000 0.743 186 E HN 0.558 nan 8.360 nan 0.000 0.453 187 H N -0.179 118.934 119.070 0.071 0.000 2.352 187 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 187 H C 2.395 177.753 175.328 0.050 0.000 1.097 187 H CA 0.833 56.912 56.048 0.051 0.000 1.311 187 H CB 0.012 29.807 29.762 0.054 0.000 1.377 187 H HN 0.005 nan 8.280 nan 0.000 0.504 188 R N 0.615 121.230 120.500 0.191 0.000 2.096 188 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 188 R C 2.374 178.724 176.300 0.083 0.000 1.127 188 R CA 1.098 57.268 56.100 0.117 0.000 0.968 188 R CB -0.253 30.101 30.300 0.090 0.000 0.861 188 R HN 0.170 nan 8.270 nan 0.000 0.440 189 V N 0.554 120.516 119.914 0.080 0.000 2.591 189 V HA -0.166 3.953 4.120 -0.002 0.000 0.249 189 V C 2.041 178.166 176.094 0.053 0.000 1.053 189 V CA 1.369 63.703 62.300 0.057 0.000 1.068 189 V CB -0.079 31.772 31.823 0.047 0.000 0.689 189 V HN 0.354 nan 8.190 nan 0.000 0.462 190 M N -0.950 118.689 119.600 0.066 0.000 2.117 190 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 190 M C 2.083 178.403 176.300 0.032 0.000 1.065 190 M CA 1.912 57.240 55.300 0.047 0.000 1.114 190 M CB -0.396 32.233 32.600 0.048 0.000 1.361 190 M HN 0.293 nan 8.290 nan 0.000 0.408 191 L N -0.633 120.613 121.223 0.038 0.000 2.005 191 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 191 L C 2.496 179.381 176.870 0.024 0.000 1.072 191 L CA 0.985 55.840 54.840 0.026 0.000 0.744 191 L CB -0.782 41.297 42.059 0.033 0.000 0.895 191 L HN 0.101 nan 8.230 nan 0.000 0.433 192 V N 0.340 120.272 119.914 0.030 0.000 2.282 192 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 192 V C 2.297 178.404 176.094 0.021 0.000 1.057 192 V CA 2.063 64.378 62.300 0.025 0.000 1.032 192 V CB -0.823 31.017 31.823 0.028 0.000 0.645 192 V HN 0.490 nan 8.190 nan 0.000 0.447 193 N N 0.391 119.104 118.700 0.022 0.000 2.036 193 N HA -0.169 4.570 4.740 -0.002 0.000 0.195 193 N C 2.106 177.624 175.510 0.014 0.000 1.037 193 N CA 2.029 55.090 53.050 0.019 0.000 0.855 193 N CB -0.731 37.768 38.487 0.020 0.000 1.033 193 N HN 0.412 nan 8.380 nan 0.000 0.423 194 S N 0.585 116.292 115.700 0.012 0.000 2.383 194 S HA -0.105 4.364 4.470 -0.002 0.000 0.229 194 S C 1.872 176.475 174.600 0.004 0.000 1.030 194 S CA 0.961 59.164 58.200 0.005 0.000 1.002 194 S CB -0.180 63.020 63.200 -0.000 0.000 0.829 194 S HN 0.216 nan 8.310 nan 0.000 0.467 195 M N 2.232 121.837 119.600 0.007 0.000 2.175 195 M HA 0.004 4.483 4.480 -0.002 0.000 0.264 195 M C 1.386 177.692 176.300 0.009 0.000 1.063 195 M CA 1.177 56.481 55.300 0.007 0.000 1.119 195 M CB -0.753 31.853 32.600 0.009 0.000 1.377 195 M HN 0.098 nan 8.290 nan 0.000 0.415 196 N N -0.653 118.055 118.700 0.012 0.000 2.058 196 N HA -0.118 4.621 4.740 -0.002 0.000 0.191 196 N C 1.622 177.140 175.510 0.014 0.000 1.037 196 N CA 2.127 55.185 53.050 0.014 0.000 0.848 196 N CB -1.001 37.495 38.487 0.016 0.000 1.021 196 N HN 0.359 nan 8.380 nan 0.000 0.422 197 T N 1.515 116.077 114.554 0.013 0.000 2.624 197 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 197 T C 2.137 176.843 174.700 0.010 0.000 1.041 197 T CA 1.560 63.668 62.100 0.013 0.000 1.159 197 T CB -0.582 68.291 68.868 0.008 0.000 0.863 197 T HN -0.007 nan 8.240 nan 0.000 0.434 198 V N 1.400 121.317 119.914 0.005 0.000 2.332 198 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 198 V C 2.506 178.608 176.094 0.012 0.000 1.055 198 V CA 1.589 63.892 62.300 0.004 0.000 1.038 198 V CB -0.518 31.305 31.823 0.001 0.000 0.651 198 V HN 0.465 nan 8.190 nan 0.000 0.450 199 K N -0.277 120.131 120.400 0.013 0.000 2.097 199 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 199 K C 2.197 178.810 176.600 0.021 0.000 1.050 199 K CA 1.467 57.764 56.287 0.016 0.000 0.938 199 K CB -0.149 32.360 32.500 0.014 0.000 0.718 199 K HN 0.562 nan 8.250 nan 0.000 0.442 200 E N 0.733 120.946 120.200 0.021 0.000 2.110 200 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 200 E C 1.835 178.453 176.600 0.030 0.000 0.988 200 E CA 0.756 57.171 56.400 0.026 0.000 0.804 200 E CB 0.043 29.759 29.700 0.026 0.000 0.745 200 E HN 0.208 nan 8.360 nan 0.000 0.458 201 L N 0.759 121.999 121.223 0.029 0.000 2.552 201 L HA -0.075 4.264 4.340 -0.002 0.000 0.227 201 L C 2.122 179.014 176.870 0.037 0.000 1.146 201 L CA -0.212 54.647 54.840 0.033 0.000 0.858 201 L CB 0.036 42.106 42.059 0.020 0.000 0.969 201 L HN 0.183 nan 8.230 nan 0.000 0.451 202 L N 1.192 122.438 121.223 0.038 0.000 1.988 202 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 202 L C -0.431 176.472 176.870 0.055 0.000 1.071 202 L CA 1.944 56.813 54.840 0.049 0.000 0.744 202 L CB -1.357 40.728 42.059 0.044 0.000 0.893 202 L HN 0.062 nan 8.230 nan 0.000 0.433 203 P HA -0.137 nan 4.420 nan 0.000 0.218 203 P C 1.942 179.271 177.300 0.049 0.000 1.148 203 P CA 1.503 64.632 63.100 0.047 0.000 0.822 203 P CB -0.104 31.619 31.700 0.039 0.000 0.784 204 V N 0.443 120.386 119.914 0.048 0.000 2.287 204 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 204 V C 2.681 178.807 176.094 0.053 0.000 1.053 204 V CA 1.819 64.150 62.300 0.052 0.000 1.027 204 V CB -1.440 30.419 31.823 0.059 0.000 0.646 204 V HN 0.047 nan 8.190 nan 0.000 0.447 205 L N -0.075 121.180 121.223 0.053 0.000 1.994 205 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 205 L C 2.295 179.193 176.870 0.048 0.000 1.071 205 L CA 1.959 56.827 54.840 0.047 0.000 0.745 205 L CB -0.663 41.429 42.059 0.055 0.000 0.892 205 L HN 0.147 nan 8.230 nan 0.000 0.431 206 I N -0.594 120.018 120.570 0.069 0.000 2.091 206 I HA -0.302 3.867 4.170 -0.002 0.000 0.239 206 I C 2.590 178.739 176.117 0.053 0.000 1.061 206 I CA 1.664 63.007 61.300 0.071 0.000 1.317 206 I CB -1.810 36.241 38.000 0.085 0.000 1.031 206 I HN 0.256 nan 8.210 nan 0.000 0.401 207 S N 0.884 116.614 115.700 0.050 0.000 2.374 207 S HA -0.220 4.249 4.470 -0.002 0.000 0.227 207 S C 2.222 176.852 174.600 0.049 0.000 1.037 207 S CA 1.581 59.809 58.200 0.046 0.000 1.024 207 S CB -0.453 62.772 63.200 0.042 0.000 0.861 207 S HN 0.594 nan 8.310 nan 0.000 0.456 208 A N 1.238 124.086 122.820 0.048 0.000 1.883 208 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 208 A C 2.170 179.792 177.584 0.063 0.000 1.186 208 A CA 1.743 53.810 52.037 0.051 0.000 0.624 208 A CB -0.600 18.423 19.000 0.037 0.000 0.822 208 A HN 0.495 nan 8.150 nan 0.000 0.444 209 M N -1.383 118.239 119.600 0.037 0.000 2.077 209 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 209 M C 2.299 178.664 176.300 0.108 0.000 1.070 209 M CA 1.958 57.285 55.300 0.046 0.000 1.125 209 M CB -0.338 32.236 32.600 -0.043 0.000 1.339 209 M HN 0.404 nan 8.290 nan 0.000 0.409 210 K N 0.853 121.294 120.400 0.069 0.000 2.127 210 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 210 K C 1.584 178.220 176.600 0.060 0.000 1.047 210 K CA 1.523 57.845 56.287 0.059 0.000 0.927 210 K CB -0.186 32.342 32.500 0.046 0.000 0.716 210 K HN 0.273 nan 8.250 nan 0.000 0.450 211 I N -0.289 120.326 120.570 0.075 0.000 2.233 211 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 211 I C 2.039 178.208 176.117 0.086 0.000 1.093 211 I CA 0.803 62.142 61.300 0.066 0.000 1.380 211 I CB -0.264 37.775 38.000 0.064 0.000 1.067 211 I HN 0.153 nan 8.210 nan 0.000 0.413 212 F N 1.342 121.279 119.950 -0.021 0.000 2.043 212 F HA -0.279 4.250 4.527 0.003 0.000 0.297 212 F C 2.415 178.198 175.800 -0.027 0.000 1.121 212 F CA 1.895 59.880 58.000 -0.026 0.000 1.199 212 F CB -0.662 38.314 39.000 -0.039 0.000 0.968 212 F HN -0.223 nan 8.300 nan 0.000 0.478 213 V N 0.097 120.011 119.914 0.000 0.000 2.324 213 V HA -0.371 3.748 4.120 -0.002 0.000 0.250 213 V C 2.340 178.341 176.094 -0.156 0.000 1.060 213 V CA 2.533 64.764 62.300 -0.115 0.000 1.042 213 V CB -1.047 30.795 31.823 0.031 0.000 0.650 213 V HN 0.531 nan 8.190 nan 0.000 0.450 214 T N -1.032 113.469 114.554 -0.089 0.000 2.737 214 T HA -0.166 4.183 4.350 -0.002 0.000 0.265 214 T C 1.926 176.559 174.700 -0.111 0.000 1.038 214 T CA 1.960 64.014 62.100 -0.076 0.000 1.144 214 T CB -0.358 68.489 68.868 -0.035 0.000 0.866 214 T HN 0.535 nan 8.240 nan 0.000 0.434 215 T N 1.665 116.139 114.554 -0.134 0.000 2.788 215 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 215 T C 1.928 176.498 174.700 -0.216 0.000 1.044 215 T CA 1.315 63.330 62.100 -0.141 0.000 1.139 215 T CB -0.113 68.691 68.868 -0.107 0.000 0.867 215 T HN 0.411 nan 8.240 nan 0.000 0.454 216 K N 1.704 121.882 120.400 -0.371 0.000 1.965 216 K HA -0.009 4.310 4.320 -0.002 0.000 0.214 216 K C 1.758 178.234 176.600 -0.207 0.000 1.046 216 K CA 1.532 57.595 56.287 -0.374 0.000 0.944 216 K CB -0.297 31.842 32.500 -0.602 0.000 0.726 216 K HN 0.246 nan 8.250 nan 0.000 0.441 217 N N -0.420 118.176 118.700 -0.173 0.000 2.724 217 N HA -0.105 4.634 4.740 -0.002 0.000 0.198 217 N C 0.271 175.734 175.510 -0.079 0.000 1.301 217 N CA 0.702 53.689 53.050 -0.104 0.000 0.942 217 N CB 0.092 38.531 38.487 -0.080 0.000 1.033 217 N HN 0.308 nan 8.380 nan 0.000 0.447 218 T N -0.589 113.913 114.554 -0.087 0.000 3.029 218 T HA 0.030 4.379 4.350 -0.002 0.000 0.256 218 T C -0.764 173.900 174.700 -0.060 0.000 0.914 218 T CA -0.179 61.884 62.100 -0.063 0.000 0.880 218 T CB 0.401 69.236 68.868 -0.055 0.000 1.246 218 T HN -0.041 nan 8.240 nan 0.000 0.523 219 K N 1.864 122.217 120.400 -0.077 0.000 5.829 219 K HA -0.096 4.223 4.320 -0.002 0.000 0.459 219 K C -0.443 176.128 176.600 -0.049 0.000 1.139 219 K CA 0.456 56.704 56.287 -0.066 0.000 1.349 219 K CB -2.010 30.459 32.500 -0.053 0.000 1.801 219 K HN 0.366 nan 8.250 nan 0.000 0.385 220 S N 1.010 116.680 115.700 -0.050 0.000 3.025 220 S HA 0.030 4.499 4.470 -0.002 0.000 0.251 220 S C 1.197 175.782 174.600 -0.026 0.000 0.954 220 S CA 0.003 58.182 58.200 -0.035 0.000 1.092 220 S CB 0.557 63.736 63.200 -0.036 0.000 1.079 220 S HN 0.545 nan 8.310 nan 0.000 0.543 221 Q N 0.301 120.087 119.800 -0.024 0.000 1.935 221 Q HA -0.307 4.032 4.340 -0.002 0.000 0.165 221 Q C 1.369 177.367 176.000 -0.004 0.000 2.746 221 Q CA 2.149 57.945 55.803 -0.012 0.000 0.661 221 Q CB -2.437 26.296 28.738 -0.009 0.000 0.658 221 Q HN 0.606 nan 8.270 nan 0.000 0.551 222 G N 1.623 110.420 108.800 -0.005 0.000 2.959 222 G HA2 0.149 4.108 3.960 -0.002 0.000 0.203 222 G HA3 0.149 4.108 3.960 -0.002 0.000 0.203 222 G C 1.102 176.013 174.900 0.018 0.000 1.176 222 G CA 0.586 45.689 45.100 0.005 0.000 0.860 222 G HN 0.736 nan 8.290 nan 0.000 0.507 223 I N -1.686 118.893 120.570 0.015 0.000 2.876 223 I HA 0.155 4.324 4.170 -0.002 0.000 0.264 223 I C 2.081 178.255 176.117 0.096 0.000 1.204 223 I CA 0.885 62.211 61.300 0.044 0.000 1.485 223 I CB 0.197 38.186 38.000 -0.018 0.000 1.103 223 I HN 0.155 nan 8.210 nan 0.000 0.446 224 E N 1.392 121.628 120.200 0.059 0.000 2.077 224 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 224 E C 1.979 178.613 176.600 0.056 0.000 0.989 224 E CA 1.624 58.058 56.400 0.056 0.000 0.800 224 E CB 0.015 29.734 29.700 0.032 0.000 0.746 224 E HN 0.484 nan 8.360 nan 0.000 0.452 225 E N -0.122 120.105 120.200 0.045 0.000 2.031 225 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 225 E C 1.867 178.500 176.600 0.055 0.000 0.994 225 E CA 1.418 57.840 56.400 0.036 0.000 0.800 225 E CB -0.580 29.134 29.700 0.023 0.000 0.752 225 E HN 0.347 nan 8.360 nan 0.000 0.447 226 A N 0.520 123.392 122.820 0.087 0.000 1.902 226 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 226 A C 2.278 179.942 177.584 0.133 0.000 1.181 226 A CA 1.489 53.602 52.037 0.126 0.000 0.623 226 A CB -0.782 18.324 19.000 0.178 0.000 0.818 226 A HN 0.337 nan 8.150 nan 0.000 0.443 227 L N -0.136 121.181 121.223 0.157 0.000 2.201 227 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 227 L C 2.371 179.233 176.870 -0.013 0.000 1.105 227 L CA 2.243 57.102 54.840 0.032 0.000 0.775 227 L CB -0.209 41.903 42.059 0.088 0.000 0.913 227 L HN 0.602 nan 8.230 nan 0.000 0.440 228 K N -2.024 118.394 120.400 0.031 0.000 2.284 228 K HA 0.015 4.334 4.320 -0.002 0.000 0.198 228 K C 1.538 178.182 176.600 0.073 0.000 1.048 228 K CA 0.914 57.224 56.287 0.038 0.000 0.987 228 K CB -0.425 32.095 32.500 0.034 0.000 0.800 228 K HN 0.327 nan 8.250 nan 0.000 0.486 229 N N 1.096 119.832 118.700 0.060 0.000 2.188 229 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 229 N C 1.983 177.554 175.510 0.103 0.000 1.018 229 N CA 0.627 53.731 53.050 0.090 0.000 0.858 229 N CB -0.047 38.472 38.487 0.053 0.000 0.989 229 N HN 0.221 nan 8.380 nan 0.000 0.426 230 R N 1.370 121.890 120.500 0.033 0.000 2.080 230 R HA -0.114 4.225 4.340 -0.002 0.000 0.236 230 R C 1.468 177.754 176.300 -0.025 0.000 1.137 230 R CA 1.548 57.633 56.100 -0.025 0.000 0.943 230 R CB -0.082 30.136 30.300 -0.136 0.000 0.846 230 R HN 0.239 nan 8.270 nan 0.000 0.431 231 N N 0.092 118.779 118.700 -0.021 0.000 2.166 231 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 231 N C 1.423 176.947 175.510 0.023 0.000 1.019 231 N CA 1.092 54.130 53.050 -0.021 0.000 0.856 231 N CB -0.449 38.028 38.487 -0.017 0.000 0.993 231 N HN 0.228 nan 8.380 nan 0.000 0.426 232 F N 1.703 121.631 119.950 -0.036 0.000 2.186 232 F HA -0.087 4.440 4.527 0.001 0.000 0.299 232 F C 2.068 177.858 175.800 -0.018 0.000 1.090 232 F CA 1.103 59.090 58.000 -0.022 0.000 1.307 232 F CB -0.405 38.586 39.000 -0.014 0.000 1.019 232 F HN -0.081 nan 8.300 nan 0.000 0.489 233 T N -0.136 114.433 114.554 0.026 0.000 2.857 233 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 233 T C 2.185 176.813 174.700 -0.120 0.000 1.048 233 T CA 1.412 63.484 62.100 -0.045 0.000 1.139 233 T CB -0.526 68.376 68.868 0.057 0.000 0.874 233 T HN 0.115 nan 8.240 nan 0.000 0.455 234 V N 1.579 121.436 119.914 -0.095 0.000 2.343 234 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 234 V C 2.461 178.477 176.094 -0.130 0.000 1.051 234 V CA 1.700 63.948 62.300 -0.088 0.000 1.036 234 V CB -0.543 31.235 31.823 -0.075 0.000 0.654 234 V HN 0.548 nan 8.190 nan 0.000 0.451 235 E N -0.186 119.900 120.200 -0.191 0.000 2.077 235 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 235 E C 2.278 178.714 176.600 -0.273 0.000 0.989 235 E CA 1.369 57.638 56.400 -0.218 0.000 0.800 235 E CB -0.154 29.403 29.700 -0.239 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.452 236 K N 0.391 120.535 120.400 -0.427 0.000 2.097 236 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 236 K C 2.098 178.594 176.600 -0.174 0.000 1.050 236 K CA 1.122 57.196 56.287 -0.356 0.000 0.938 236 K CB 0.067 32.292 32.500 -0.458 0.000 0.718 236 K HN 0.062 nan 8.250 nan 0.000 0.442 237 M N -0.316 119.202 119.600 -0.136 0.000 2.132 237 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 237 M C 2.159 178.422 176.300 -0.060 0.000 1.065 237 M CA 1.406 56.664 55.300 -0.070 0.000 1.122 237 M CB -0.002 32.574 32.600 -0.040 0.000 1.365 237 M HN 0.053 nan 8.290 nan 0.000 0.411 238 S N 0.670 116.327 115.700 -0.072 0.000 2.368 238 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 238 S C 2.132 176.698 174.600 -0.057 0.000 1.029 238 S CA 1.262 59.429 58.200 -0.055 0.000 0.988 238 S CB -0.431 62.736 63.200 -0.055 0.000 0.838 238 S HN 0.553 nan 8.310 nan 0.000 0.462 239 A N 1.899 124.673 122.820 -0.077 0.000 1.917 239 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 239 A C 2.095 179.650 177.584 -0.048 0.000 1.182 239 A CA 1.459 53.457 52.037 -0.065 0.000 0.633 239 A CB -0.464 18.487 19.000 -0.081 0.000 0.819 239 A HN 0.357 nan 8.150 nan 0.000 0.448 240 E N -0.266 119.905 120.200 -0.048 0.000 2.047 240 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 240 E C 1.996 178.580 176.600 -0.026 0.000 0.987 240 E CA 1.046 57.427 56.400 -0.032 0.000 0.799 240 E CB -0.411 29.271 29.700 -0.029 0.000 0.752 240 E HN 0.723 nan 8.360 nan 0.000 0.449 241 I N 1.982 122.536 120.570 -0.026 0.000 2.286 241 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 241 I C 1.954 178.057 176.117 -0.023 0.000 1.115 241 I CA 0.771 62.058 61.300 -0.021 0.000 1.392 241 I CB -0.232 37.758 38.000 -0.016 0.000 1.065 241 I HN 0.033 nan 8.210 nan 0.000 0.418 242 N N 0.427 119.111 118.700 -0.027 0.000 2.188 242 N HA -0.216 4.523 4.740 -0.002 0.000 0.184 242 N C 1.825 177.317 175.510 -0.030 0.000 1.018 242 N CA 1.134 54.167 53.050 -0.028 0.000 0.858 242 N CB -0.215 38.254 38.487 -0.029 0.000 0.989 242 N HN 0.354 nan 8.380 nan 0.000 0.426 243 E N 1.384 121.566 120.200 -0.029 0.000 2.072 243 E HA -0.006 4.343 4.350 -0.002 0.000 0.191 243 E C 2.004 178.586 176.600 -0.031 0.000 0.985 243 E CA 0.681 57.063 56.400 -0.030 0.000 0.801 243 E CB -0.284 29.401 29.700 -0.024 0.000 0.750 243 E HN 0.299 nan 8.360 nan 0.000 0.452 244 I N 0.316 120.871 120.570 -0.025 0.000 2.151 244 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 244 I C 2.267 178.365 176.117 -0.031 0.000 1.080 244 I CA 1.291 62.577 61.300 -0.023 0.000 1.339 244 I CB -0.339 37.651 38.000 -0.015 0.000 1.039 244 I HN 0.189 nan 8.210 nan 0.000 0.409 245 I N 0.140 120.691 120.570 -0.031 0.000 2.163 245 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 245 I C 2.804 178.893 176.117 -0.047 0.000 1.085 245 I CA 1.396 62.675 61.300 -0.035 0.000 1.347 245 I CB -0.507 37.474 38.000 -0.031 0.000 1.044 245 I HN 0.227 nan 8.210 nan 0.000 0.408 246 R N 1.051 121.521 120.500 -0.051 0.000 2.070 246 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 246 R C 2.369 178.611 176.300 -0.096 0.000 1.138 246 R CA 2.062 58.123 56.100 -0.065 0.000 0.936 246 R CB -0.372 29.893 30.300 -0.059 0.000 0.839 246 R HN 0.152 nan 8.270 nan 0.000 0.429 247 V N 1.930 121.783 119.914 -0.103 0.000 2.324 247 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 247 V C 2.437 178.443 176.094 -0.147 0.000 1.060 247 V CA 1.861 64.068 62.300 -0.156 0.000 1.042 247 V CB -0.545 31.214 31.823 -0.106 0.000 0.650 247 V HN 0.377 nan 8.190 nan 0.000 0.450 248 L N -0.561 120.613 121.223 -0.081 0.000 2.263 248 L HA -0.256 4.083 4.340 -0.002 0.000 0.216 248 L C 2.212 179.047 176.870 -0.058 0.000 1.111 248 L CA 1.497 56.307 54.840 -0.049 0.000 0.773 248 L CB -0.421 41.620 42.059 -0.030 0.000 0.906 248 L HN 0.448 nan 8.230 nan 0.000 0.439 249 Q N -0.743 119.000 119.800 -0.095 0.000 2.204 249 Q HA 0.285 4.624 4.340 -0.002 0.000 0.209 249 Q C -0.126 175.791 176.000 -0.137 0.000 0.861 249 Q CA -0.173 55.574 55.803 -0.094 0.000 0.971 249 Q CB 0.565 29.255 28.738 -0.081 0.000 1.095 249 Q HN 0.445 nan 8.270 nan 0.000 0.486 250 L N 0.000 121.109 121.223 -0.190 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 250 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 250 L CB 0.000 41.768 42.059 -0.485 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502