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 2ehj_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKIVEVKHPL VKHKLGLMRE QDISTKRFRE LASEVGSLLT YEATADLETE DATA SEQUENCE KVTIEGWNGP VEIDQIKGKK ITVVPILRAG LGMMDGVLEN VPSARISVVG DATA SEQUENCE MYRNEETLEP VPYFQKLVSN IDERMALIVD PMLATGGSVI ATIDLLKKAG DATA SEQUENCE CSSIKVLVLV AAPEGIAALE KAHPDVELYT ASIDQGLNEH GYIIPGLGDA DATA SEQUENCE GDKIFGTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.575 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 2 K N 2.709 123.076 120.400 -0.056 0.000 2.316 2 K HA 0.341 4.661 4.320 -0.000 0.000 0.289 2 K C -0.908 175.597 176.600 -0.158 0.000 1.070 2 K CA 0.063 56.289 56.287 -0.101 0.000 0.928 2 K CB 0.312 32.746 32.500 -0.109 0.000 1.039 2 K HN 0.087 nan 8.250 nan 0.000 0.480 3 I N 4.148 124.624 120.570 -0.157 0.000 2.545 3 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 3 I C -0.982 175.017 176.117 -0.196 0.000 1.040 3 I CA -1.232 59.966 61.300 -0.170 0.000 1.068 3 I CB 2.248 40.195 38.000 -0.087 0.000 1.251 3 I HN 0.219 nan 8.210 nan 0.000 0.424 4 V N 4.827 124.593 119.914 -0.248 0.000 2.525 4 V HA 0.288 4.408 4.120 -0.000 0.000 0.299 4 V C -0.351 175.721 176.094 -0.036 0.000 1.034 4 V CA -0.602 61.601 62.300 -0.162 0.000 0.863 4 V CB 1.939 33.614 31.823 -0.246 0.000 0.999 4 V HN 0.749 nan 8.190 nan 0.000 0.423 5 E N 4.091 124.295 120.200 0.006 0.000 2.070 5 E HA 0.381 4.731 4.350 -0.000 0.000 0.261 5 E C -0.754 175.887 176.600 0.069 0.000 0.926 5 E CA -0.492 55.932 56.400 0.040 0.000 0.760 5 E CB 1.489 31.205 29.700 0.028 0.000 1.133 5 E HN 0.555 nan 8.360 nan 0.000 0.420 6 V N 5.823 125.800 119.914 0.105 0.000 2.509 6 V HA -0.127 3.993 4.120 -0.000 0.000 0.297 6 V C 1.218 177.380 176.094 0.113 0.000 1.014 6 V CA 0.894 63.272 62.300 0.129 0.000 1.127 6 V CB 0.231 32.141 31.823 0.145 0.000 0.925 6 V HN 0.670 nan 8.190 nan 0.000 0.480 7 K N 3.185 123.652 120.400 0.112 0.000 2.399 7 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 7 K C 0.490 177.152 176.600 0.103 0.000 1.023 7 K CA -0.450 55.891 56.287 0.089 0.000 1.127 7 K CB 0.068 32.601 32.500 0.055 0.000 0.856 7 K HN 0.737 nan 8.250 nan 0.000 0.514 8 H N 3.104 122.201 119.070 0.045 0.000 3.070 8 H HA 0.008 4.564 4.556 -0.000 0.000 0.313 8 H C -1.322 174.025 175.328 0.032 0.000 0.997 8 H CA -0.756 55.313 56.048 0.034 0.000 1.438 8 H CB 1.081 30.861 29.762 0.031 0.000 1.455 8 H HN 0.015 nan 8.280 nan 0.000 0.575 9 P HA -0.251 nan 4.420 nan 0.000 0.217 9 P C 1.526 178.930 177.300 0.173 0.000 1.151 9 P CA 1.338 64.458 63.100 0.034 0.000 0.849 9 P CB 0.289 31.948 31.700 -0.069 0.000 0.787 10 L N -1.050 120.381 121.223 0.348 0.000 2.083 10 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 10 L C 2.749 179.720 176.870 0.169 0.000 1.083 10 L CA 1.143 56.114 54.840 0.218 0.000 0.752 10 L CB -0.768 41.386 42.059 0.159 0.000 0.899 10 L HN -0.135 nan 8.230 nan 0.000 0.433 11 V N -0.304 119.715 119.914 0.176 0.000 2.323 11 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 11 V C 2.413 178.574 176.094 0.111 0.000 1.041 11 V CA 1.614 63.978 62.300 0.108 0.000 1.025 11 V CB -0.333 31.552 31.823 0.102 0.000 0.656 11 V HN 0.370 nan 8.190 nan 0.000 0.451 12 K N -0.929 119.546 120.400 0.127 0.000 2.097 12 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 12 K C 2.279 178.940 176.600 0.102 0.000 1.049 12 K CA 1.474 57.819 56.287 0.097 0.000 0.933 12 K CB -0.264 32.288 32.500 0.087 0.000 0.717 12 K HN 0.547 nan 8.250 nan 0.000 0.442 13 H N 1.174 120.268 119.070 0.040 0.000 2.333 13 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 13 H C 1.528 176.870 175.328 0.024 0.000 1.075 13 H CA 1.520 57.586 56.048 0.030 0.000 1.348 13 H CB 0.385 30.166 29.762 0.031 0.000 1.393 13 H HN 0.042 nan 8.280 nan 0.000 0.509 14 K N 0.155 120.684 120.400 0.214 0.000 2.147 14 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 14 K C 2.283 178.896 176.600 0.021 0.000 1.049 14 K CA 0.922 57.282 56.287 0.123 0.000 0.936 14 K CB -0.011 32.546 32.500 0.095 0.000 0.722 14 K HN 0.115 nan 8.250 nan 0.000 0.446 15 L N 0.780 122.016 121.223 0.022 0.000 2.093 15 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 15 L C 2.100 178.967 176.870 -0.005 0.000 1.085 15 L CA 1.727 56.571 54.840 0.006 0.000 0.755 15 L CB -0.873 41.200 42.059 0.023 0.000 0.904 15 L HN 0.162 nan 8.230 nan 0.000 0.435 16 G N -0.118 108.659 108.800 -0.039 0.000 2.476 16 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 16 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 16 G C 1.575 176.437 174.900 -0.063 0.000 1.164 16 G CA 1.304 46.363 45.100 -0.068 0.000 0.768 16 G HN 0.450 nan 8.290 nan 0.000 0.560 17 L N -0.235 120.932 121.223 -0.094 0.000 2.131 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 17 L C 3.037 179.931 176.870 0.040 0.000 1.092 17 L CA 0.887 55.703 54.840 -0.040 0.000 0.759 17 L CB -0.348 41.691 42.059 -0.034 0.000 0.903 17 L HN 0.227 nan 8.230 nan 0.000 0.435 18 M N -0.823 118.808 119.600 0.052 0.000 2.374 18 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 18 M C 2.144 178.576 176.300 0.220 0.000 1.067 18 M CA 1.422 56.812 55.300 0.150 0.000 1.103 18 M CB -0.223 32.392 32.600 0.026 0.000 1.402 18 M HN 0.168 nan 8.290 nan 0.000 0.444 19 R N 0.153 120.722 120.500 0.114 0.000 2.276 19 R HA 0.023 4.363 4.340 -0.000 0.000 0.203 19 R C 0.032 176.371 176.300 0.065 0.000 1.017 19 R CA 0.297 56.453 56.100 0.095 0.000 1.010 19 R CB -0.031 30.302 30.300 0.056 0.000 0.900 19 R HN 0.436 nan 8.270 nan 0.000 0.469 20 E N 1.866 122.100 120.200 0.057 0.000 2.292 20 E HA -0.082 4.268 4.350 -0.000 0.000 0.265 20 E C 0.613 177.225 176.600 0.020 0.000 1.093 20 E CA -0.234 56.184 56.400 0.031 0.000 0.922 20 E CB 0.955 30.670 29.700 0.025 0.000 1.001 20 E HN 0.196 nan 8.360 nan 0.000 0.444 21 Q N 3.085 122.885 119.800 -0.000 0.000 2.368 21 Q HA -0.236 4.104 4.340 -0.000 0.000 0.210 21 Q C 0.898 176.877 176.000 -0.034 0.000 0.982 21 Q CA 1.770 57.557 55.803 -0.027 0.000 0.884 21 Q CB -0.128 28.593 28.738 -0.027 0.000 0.933 21 Q HN 0.569 nan 8.270 nan 0.000 0.460 22 D N 0.121 120.512 120.400 -0.015 0.000 2.323 22 D HA -0.041 4.599 4.640 -0.000 0.000 0.209 22 D C 0.881 177.176 176.300 -0.008 0.000 0.973 22 D CA -0.193 53.799 54.000 -0.013 0.000 0.874 22 D CB -0.080 40.717 40.800 -0.004 0.000 0.930 22 D HN 0.397 nan 8.370 nan 0.000 0.521 23 I N 1.923 122.497 120.570 0.007 0.000 3.205 23 I HA -0.126 4.044 4.170 -0.000 0.000 0.287 23 I C 0.592 176.715 176.117 0.010 0.000 1.266 23 I CA 0.231 61.551 61.300 0.034 0.000 1.378 23 I CB 0.656 38.718 38.000 0.105 0.000 1.347 23 I HN 0.040 nan 8.210 nan 0.000 0.603 24 S N 3.149 118.872 115.700 0.040 0.000 2.565 24 S HA 0.237 4.707 4.470 -0.000 0.000 0.290 24 S C 0.775 175.410 174.600 0.058 0.000 1.150 24 S CA -0.429 57.786 58.200 0.025 0.000 1.058 24 S CB 1.758 64.974 63.200 0.027 0.000 1.032 24 S HN 0.724 nan 8.310 nan 0.000 0.510 25 T N 1.842 116.409 114.554 0.022 0.000 2.760 25 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 25 T C 1.637 176.395 174.700 0.097 0.000 1.047 25 T CA 1.995 64.126 62.100 0.053 0.000 1.139 25 T CB -0.393 68.485 68.868 0.016 0.000 0.855 25 T HN 0.773 nan 8.240 nan 0.000 0.471 26 K N 0.392 120.829 120.400 0.061 0.000 2.007 26 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 26 K C 2.513 179.148 176.600 0.059 0.000 1.047 26 K CA 1.049 57.361 56.287 0.042 0.000 0.937 26 K CB -0.062 32.451 32.500 0.022 0.000 0.718 26 K HN -0.021 nan 8.250 nan 0.000 0.438 27 R N 0.410 120.955 120.500 0.076 0.000 2.075 27 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 27 R C 2.055 178.420 176.300 0.108 0.000 1.126 27 R CA 1.496 57.640 56.100 0.074 0.000 0.963 27 R CB -1.071 29.273 30.300 0.073 0.000 0.858 27 R HN 0.293 nan 8.270 nan 0.000 0.435 28 F N 1.180 121.127 119.950 -0.006 0.000 2.043 28 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 28 F C 2.432 178.228 175.800 -0.008 0.000 1.121 28 F CA 2.444 60.444 58.000 -0.001 0.000 1.199 28 F CB -0.527 38.475 39.000 0.004 0.000 0.968 28 F HN 0.036 nan 8.300 nan 0.000 0.478 29 R N 0.335 120.906 120.500 0.119 0.000 2.113 29 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 29 R C 2.197 178.442 176.300 -0.091 0.000 1.142 29 R CA 2.317 58.401 56.100 -0.026 0.000 0.953 29 R CB -0.407 29.888 30.300 -0.007 0.000 0.860 29 R HN 0.509 nan 8.270 nan 0.000 0.438 30 E N 0.361 120.531 120.200 -0.051 0.000 2.031 30 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 30 E C 2.194 178.748 176.600 -0.075 0.000 0.994 30 E CA 1.560 57.929 56.400 -0.051 0.000 0.800 30 E CB -0.287 29.400 29.700 -0.023 0.000 0.752 30 E HN 0.337 nan 8.360 nan 0.000 0.447 31 L N 1.018 122.189 121.223 -0.088 0.000 2.051 31 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 31 L C 2.666 179.450 176.870 -0.144 0.000 1.076 31 L CA 1.195 55.974 54.840 -0.101 0.000 0.758 31 L CB -0.632 41.363 42.059 -0.108 0.000 0.890 31 L HN 0.182 nan 8.230 nan 0.000 0.433 32 A N -0.787 121.894 122.820 -0.232 0.000 1.892 32 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 32 A C 2.497 180.012 177.584 -0.115 0.000 1.188 32 A CA 2.408 54.315 52.037 -0.217 0.000 0.631 32 A CB -0.692 18.148 19.000 -0.267 0.000 0.822 32 A HN 0.414 nan 8.150 nan 0.000 0.447 33 S N -0.581 115.063 115.700 -0.093 0.000 2.387 33 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 33 S C 1.822 176.391 174.600 -0.051 0.000 1.026 33 S CA 1.227 59.392 58.200 -0.060 0.000 0.972 33 S CB -0.263 62.907 63.200 -0.051 0.000 0.814 33 S HN 0.697 nan 8.310 nan 0.000 0.477 34 E N 0.722 120.890 120.200 -0.054 0.000 2.051 34 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 34 E C 2.092 178.664 176.600 -0.046 0.000 0.991 34 E CA 1.289 57.661 56.400 -0.046 0.000 0.799 34 E CB -0.246 29.432 29.700 -0.037 0.000 0.748 34 E HN 0.272 nan 8.360 nan 0.000 0.449 35 V N 0.995 120.881 119.914 -0.046 0.000 2.358 35 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 35 V C 2.392 178.469 176.094 -0.029 0.000 1.047 35 V CA 1.895 64.175 62.300 -0.034 0.000 1.035 35 V CB -0.995 30.808 31.823 -0.033 0.000 0.658 35 V HN 0.409 nan 8.190 nan 0.000 0.452 36 G N -0.269 108.511 108.800 -0.034 0.000 2.469 36 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 36 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 36 G C 1.803 176.689 174.900 -0.023 0.000 1.136 36 G CA 1.344 46.429 45.100 -0.025 0.000 0.759 36 G HN 0.536 nan 8.290 nan 0.000 0.562 37 S N 0.627 116.310 115.700 -0.029 0.000 2.345 37 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 37 S C 2.311 176.902 174.600 -0.015 0.000 1.031 37 S CA 1.055 59.241 58.200 -0.023 0.000 0.996 37 S CB -0.369 62.809 63.200 -0.037 0.000 0.882 37 S HN 0.331 nan 8.310 nan 0.000 0.445 38 L N 0.737 121.934 121.223 -0.042 0.000 2.079 38 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 38 L C 2.213 179.088 176.870 0.010 0.000 1.081 38 L CA 0.787 55.596 54.840 -0.053 0.000 0.752 38 L CB -0.652 41.342 42.059 -0.107 0.000 0.896 38 L HN 0.241 nan 8.230 nan 0.000 0.433 39 L N -0.634 120.590 121.223 0.001 0.000 2.141 39 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 39 L C 2.559 179.387 176.870 -0.071 0.000 1.094 39 L CA 1.771 56.611 54.840 -0.000 0.000 0.763 39 L CB -1.020 41.048 42.059 0.014 0.000 0.908 39 L HN 0.181 nan 8.230 nan 0.000 0.437 40 T N -2.193 112.332 114.554 -0.048 0.000 2.904 40 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 40 T C 1.709 176.367 174.700 -0.071 0.000 1.059 40 T CA 1.167 63.219 62.100 -0.080 0.000 1.137 40 T CB -0.319 68.527 68.868 -0.038 0.000 0.879 40 T HN 0.310 nan 8.240 nan 0.000 0.467 41 Y N 2.052 122.280 120.300 -0.120 0.000 2.163 41 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 41 Y C 2.528 178.362 175.900 -0.111 0.000 1.136 41 Y CA 1.704 59.743 58.100 -0.101 0.000 1.147 41 Y CB -0.169 38.239 38.460 -0.087 0.000 0.987 41 Y HN 0.071 nan 8.280 nan 0.000 0.509 42 E N 0.516 120.740 120.200 0.041 0.000 2.153 42 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 42 E C 1.949 178.397 176.600 -0.253 0.000 0.988 42 E CA 1.440 57.830 56.400 -0.016 0.000 0.811 42 E CB -0.412 29.350 29.700 0.104 0.000 0.746 42 E HN 0.513 nan 8.360 nan 0.000 0.466 43 A N -0.651 121.850 122.820 -0.531 0.000 2.132 43 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 43 A C 1.891 179.197 177.584 -0.462 0.000 1.154 43 A CA 1.190 52.639 52.037 -0.980 0.000 0.753 43 A CB -0.277 18.008 19.000 -1.191 0.000 0.826 43 A HN 0.311 nan 8.150 nan 0.000 0.469 44 T N -3.974 110.390 114.554 -0.316 0.000 3.214 44 T HA 0.518 4.868 4.350 -0.000 0.000 0.264 44 T C 1.265 175.836 174.700 -0.216 0.000 1.012 44 T CA 0.591 62.561 62.100 -0.218 0.000 0.901 44 T CB 0.379 69.140 68.868 -0.178 0.000 1.070 44 T HN 0.337 nan 8.240 nan 0.000 0.561 45 A N 2.642 125.323 122.820 -0.231 0.000 2.067 45 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 45 A C 1.947 179.463 177.584 -0.113 0.000 1.158 45 A CA 1.249 53.160 52.037 -0.209 0.000 0.661 45 A CB -0.367 18.529 19.000 -0.173 0.000 0.801 45 A HN 0.700 nan 8.150 nan 0.000 0.452 46 D N -0.592 119.763 120.400 -0.075 0.000 2.368 46 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 46 D C 0.242 176.518 176.300 -0.039 0.000 1.112 46 D CA -0.314 53.662 54.000 -0.039 0.000 0.834 46 D CB -0.603 40.194 40.800 -0.004 0.000 0.953 46 D HN 0.364 nan 8.370 nan 0.000 0.505 47 L N 0.997 122.185 121.223 -0.058 0.000 2.485 47 L HA 0.099 4.439 4.340 -0.000 0.000 0.275 47 L C 0.942 177.791 176.870 -0.035 0.000 1.207 47 L CA 0.174 54.986 54.840 -0.046 0.000 0.855 47 L CB 0.487 42.513 42.059 -0.056 0.000 1.114 47 L HN 0.037 nan 8.230 nan 0.000 0.485 48 E N 1.276 121.461 120.200 -0.025 0.000 2.343 48 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 48 E C -0.446 176.142 176.600 -0.019 0.000 1.047 48 E CA -0.197 56.191 56.400 -0.019 0.000 0.874 48 E CB 1.325 31.017 29.700 -0.014 0.000 1.033 48 E HN 0.573 nan 8.360 nan 0.000 0.409 49 T N 2.042 116.587 114.554 -0.016 0.000 2.807 49 T HA 0.474 4.824 4.350 -0.000 0.000 0.277 49 T C -1.688 173.006 174.700 -0.010 0.000 1.006 49 T CA -0.626 61.466 62.100 -0.014 0.000 1.006 49 T CB 1.048 69.908 68.868 -0.014 0.000 1.274 49 T HN 0.642 nan 8.240 nan 0.000 0.569 50 E N 0.904 121.099 120.200 -0.008 0.000 2.381 50 E HA 0.369 4.719 4.350 -0.000 0.000 0.286 50 E C -1.498 175.099 176.600 -0.006 0.000 0.960 50 E CA -1.188 55.208 56.400 -0.007 0.000 0.793 50 E CB 0.973 30.668 29.700 -0.007 0.000 1.225 50 E HN 0.209 nan 8.360 nan 0.000 0.420 51 K N 1.757 122.153 120.400 -0.006 0.000 2.368 51 K HA 0.417 4.737 4.320 -0.000 0.000 0.282 51 K C -0.420 176.176 176.600 -0.006 0.000 1.035 51 K CA -0.352 55.932 56.287 -0.006 0.000 0.973 51 K CB 1.432 33.928 32.500 -0.006 0.000 0.957 51 K HN 0.415 nan 8.250 nan 0.000 0.474 52 V N 1.671 121.582 119.914 -0.006 0.000 3.102 52 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 52 V C -0.197 175.892 176.094 -0.008 0.000 1.135 52 V CA -0.833 61.463 62.300 -0.007 0.000 1.022 52 V CB 2.624 34.444 31.823 -0.005 0.000 1.056 52 V HN 0.756 nan 8.190 nan 0.000 0.436 53 T N 3.525 118.073 114.554 -0.010 0.000 2.863 53 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 53 T C -0.541 174.152 174.700 -0.012 0.000 1.009 53 T CA -0.188 61.904 62.100 -0.014 0.000 0.989 53 T CB 1.310 70.167 68.868 -0.017 0.000 1.004 53 T HN 0.706 nan 8.240 nan 0.000 0.455 54 I N -1.020 119.541 120.570 -0.015 0.000 3.467 54 I HA 0.732 4.902 4.170 -0.000 0.000 0.314 54 I C -1.332 174.771 176.117 -0.022 0.000 1.177 54 I CA -1.467 59.826 61.300 -0.012 0.000 0.943 54 I CB 2.217 40.216 38.000 -0.003 0.000 1.338 54 I HN 0.397 nan 8.210 nan 0.000 0.482 55 E N 1.057 121.247 120.200 -0.017 0.000 2.113 55 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 55 E C -0.390 176.196 176.600 -0.023 0.000 0.924 55 E CA -0.644 55.738 56.400 -0.029 0.000 0.764 55 E CB 1.898 31.588 29.700 -0.017 0.000 1.104 55 E HN 0.822 nan 8.360 nan 0.000 0.406 56 G N 1.784 110.542 108.800 -0.070 0.000 2.491 56 G HA2 0.095 4.055 3.960 -0.000 0.000 0.327 56 G HA3 0.095 4.055 3.960 -0.000 0.000 0.327 56 G C 0.625 175.452 174.900 -0.122 0.000 1.189 56 G CA -0.817 44.244 45.100 -0.065 0.000 0.956 56 G HN 0.804 nan 8.290 nan 0.000 0.491 57 W N 0.166 121.467 121.300 0.000 0.000 2.321 57 W HA -0.169 4.491 4.660 -0.000 0.000 0.285 57 W C 0.630 177.149 176.519 0.000 0.000 1.213 57 W CA 1.056 58.401 57.345 0.000 0.000 1.205 57 W CB -0.290 29.170 29.460 0.000 0.000 1.134 57 W HN 0.578 nan 8.180 nan 0.000 0.549 58 N N 0.302 118.283 118.700 -1.198 0.000 2.273 58 N HA 0.355 5.095 4.740 -0.000 0.000 0.231 58 N C 0.553 175.752 175.510 -0.519 0.000 1.134 58 N CA 0.582 52.989 53.050 -1.071 0.000 0.856 58 N CB 0.049 37.463 38.487 -1.789 0.000 1.068 58 N HN 0.199 nan 8.380 nan 0.000 0.510 59 G N 1.187 109.788 108.800 -0.332 0.000 2.663 59 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 59 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 59 G C -2.809 171.988 174.900 -0.171 0.000 1.288 59 G CA -1.213 43.769 45.100 -0.197 0.000 0.836 59 G HN 0.056 nan 8.290 nan 0.000 0.584 60 P HA 0.212 nan 4.420 nan 0.000 0.257 60 P C 0.074 177.322 177.300 -0.086 0.000 1.144 60 P CA 0.243 63.295 63.100 -0.080 0.000 0.761 60 P CB 0.430 32.094 31.700 -0.060 0.000 0.734 61 V N 3.314 123.188 119.914 -0.068 0.000 2.823 61 V HA 0.330 4.450 4.120 -0.000 0.000 0.312 61 V C 0.161 176.235 176.094 -0.032 0.000 1.072 61 V CA -0.698 61.569 62.300 -0.057 0.000 0.937 61 V CB 2.140 33.929 31.823 -0.055 0.000 1.013 61 V HN 0.428 nan 8.190 nan 0.000 0.430 62 E N 4.225 124.410 120.200 -0.025 0.000 2.146 62 E HA 0.653 5.003 4.350 -0.000 0.000 0.282 62 E C -0.856 175.740 176.600 -0.008 0.000 0.989 62 E CA -0.458 55.933 56.400 -0.016 0.000 0.799 62 E CB 1.199 30.890 29.700 -0.015 0.000 1.088 62 E HN 0.710 nan 8.360 nan 0.000 0.397 63 I N 0.154 120.721 120.570 -0.004 0.000 3.108 63 I HA 0.605 4.775 4.170 -0.000 0.000 0.312 63 I C -1.108 175.009 176.117 0.000 0.000 1.095 63 I CA -1.258 60.043 61.300 0.002 0.000 1.000 63 I CB 2.155 40.158 38.000 0.005 0.000 1.229 63 I HN 0.285 nan 8.210 nan 0.000 0.454 64 D N 1.768 122.169 120.400 0.002 0.000 2.181 64 D HA 0.528 5.168 4.640 -0.000 0.000 0.248 64 D C -1.055 175.244 176.300 -0.001 0.000 1.020 64 D CA -0.352 53.647 54.000 -0.001 0.000 0.891 64 D CB 1.544 42.343 40.800 -0.001 0.000 1.187 64 D HN 0.486 nan 8.370 nan 0.000 0.443 65 Q N 0.800 120.598 119.800 -0.004 0.000 2.359 65 Q HA 0.460 4.800 4.340 -0.000 0.000 0.274 65 Q C -0.759 175.236 176.000 -0.009 0.000 1.074 65 Q CA -0.827 54.973 55.803 -0.005 0.000 0.810 65 Q CB 2.698 31.433 28.738 -0.004 0.000 1.342 65 Q HN 0.420 nan 8.270 nan 0.000 0.427 66 I N 3.000 123.564 120.570 -0.011 0.000 2.556 66 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 66 I C 0.322 176.431 176.117 -0.013 0.000 1.114 66 I CA 0.317 61.608 61.300 -0.016 0.000 1.418 66 I CB 0.211 38.199 38.000 -0.020 0.000 1.394 66 I HN 0.438 nan 8.210 nan 0.000 0.552 67 K N 5.413 125.805 120.400 -0.013 0.000 2.123 67 K HA 0.884 5.204 4.320 -0.000 0.000 0.248 67 K C 0.015 176.608 176.600 -0.011 0.000 0.969 67 K CA -0.431 55.850 56.287 -0.011 0.000 0.882 67 K CB 1.929 34.424 32.500 -0.009 0.000 1.080 67 K HN 0.804 nan 8.250 nan 0.000 0.441 68 G N 0.890 109.684 108.800 -0.009 0.000 2.498 68 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.651 68 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.651 68 G C -1.404 173.491 174.900 -0.009 0.000 1.284 68 G CA -0.933 44.161 45.100 -0.010 0.000 0.950 68 G HN 0.606 nan 8.290 nan 0.000 0.511 69 K N 0.710 121.104 120.400 -0.009 0.000 2.237 69 K HA 0.273 4.593 4.320 -0.000 0.000 0.270 69 K C 0.742 177.336 176.600 -0.010 0.000 1.015 69 K CA -0.370 55.912 56.287 -0.009 0.000 0.949 69 K CB 0.622 33.117 32.500 -0.009 0.000 0.976 69 K HN 0.492 nan 8.250 nan 0.000 0.472 70 K N 2.638 123.033 120.400 -0.009 0.000 2.561 70 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 70 K C 0.767 177.360 176.600 -0.012 0.000 0.975 70 K CA 0.176 56.457 56.287 -0.010 0.000 1.024 70 K CB -0.034 32.462 32.500 -0.007 0.000 0.883 70 K HN 0.534 nan 8.250 nan 0.000 0.496 71 I N -1.150 119.411 120.570 -0.015 0.000 3.004 71 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 71 I C 0.165 176.273 176.117 -0.016 0.000 1.144 71 I CA -0.032 61.257 61.300 -0.018 0.000 1.353 71 I CB 1.247 39.232 38.000 -0.025 0.000 1.417 71 I HN 0.398 nan 8.210 nan 0.000 0.602 72 T N 4.406 118.950 114.554 -0.017 0.000 2.812 72 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 72 T C -0.748 173.943 174.700 -0.015 0.000 0.990 72 T CA -0.502 61.589 62.100 -0.014 0.000 0.960 72 T CB 0.991 69.850 68.868 -0.016 0.000 0.948 72 T HN 0.480 nan 8.240 nan 0.000 0.438 73 V N 6.147 126.055 119.914 -0.009 0.000 2.406 73 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 73 V C 0.015 176.108 176.094 -0.001 0.000 1.043 73 V CA -0.540 61.756 62.300 -0.006 0.000 0.915 73 V CB 1.487 33.309 31.823 -0.001 0.000 0.988 73 V HN 0.765 nan 8.190 nan 0.000 0.466 74 V N 8.163 128.074 119.914 -0.004 0.000 2.257 74 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 74 V C -2.445 173.653 176.094 0.006 0.000 1.040 74 V CA -1.787 60.510 62.300 -0.005 0.000 0.813 74 V CB 1.146 32.956 31.823 -0.023 0.000 1.065 74 V HN 0.737 nan 8.190 nan 0.000 0.457 75 P HA 0.388 nan 4.420 nan 0.000 0.285 75 P C -0.300 177.025 177.300 0.040 0.000 1.259 75 P CA -0.246 62.879 63.100 0.043 0.000 0.794 75 P CB 0.886 32.625 31.700 0.065 0.000 0.940 76 I N 3.765 124.359 120.570 0.040 0.000 2.301 76 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 76 I C 0.859 177.013 176.117 0.061 0.000 1.046 76 I CA -0.645 60.670 61.300 0.024 0.000 1.282 76 I CB 0.127 38.135 38.000 0.013 0.000 1.409 76 I HN 0.182 nan 8.210 nan 0.000 0.484 77 L N 7.819 129.081 121.223 0.065 0.000 2.693 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.292 77 L C 1.251 178.185 176.870 0.107 0.000 1.243 77 L CA 1.067 55.978 54.840 0.118 0.000 0.903 77 L CB -0.128 42.037 42.059 0.177 0.000 1.160 77 L HN 0.868 nan 8.230 nan 0.000 0.496 78 R N 1.507 122.055 120.500 0.080 0.000 3.975 78 R HA -0.273 4.067 4.340 -0.000 0.000 0.156 78 R C 1.356 177.802 176.300 0.244 0.000 0.435 78 R CA 1.211 57.234 56.100 -0.128 0.000 0.811 78 R CB -1.766 28.370 30.300 -0.273 0.000 0.940 78 R HN 0.745 nan 8.270 nan 0.000 0.582 79 A N 0.494 123.440 122.820 0.209 0.000 1.899 79 A HA -0.316 4.004 4.320 -0.000 0.000 0.230 79 A C 2.180 179.915 177.584 0.252 0.000 1.593 79 A CA 4.241 56.444 52.037 0.277 0.000 0.728 79 A CB -1.696 17.409 19.000 0.176 0.000 0.848 79 A HN 0.947 nan 8.150 nan 0.000 0.490 80 G N -0.955 107.951 108.800 0.177 0.000 2.475 80 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 80 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 80 G C 1.465 176.445 174.900 0.133 0.000 1.125 80 G CA 1.052 46.230 45.100 0.130 0.000 0.755 80 G HN 0.529 nan 8.290 nan 0.000 0.565 81 L N 0.775 122.117 121.223 0.198 0.000 2.265 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 81 L C 2.974 179.889 176.870 0.075 0.000 1.117 81 L CA 0.687 55.623 54.840 0.160 0.000 0.782 81 L CB -0.464 41.753 42.059 0.262 0.000 0.914 81 L HN 0.329 nan 8.230 nan 0.000 0.441 82 G N -0.522 108.322 108.800 0.073 0.000 2.559 82 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 82 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 82 G C 1.441 176.325 174.900 -0.025 0.000 1.126 82 G CA 0.287 45.377 45.100 -0.016 0.000 0.778 82 G HN 0.348 nan 8.290 nan 0.000 0.543 83 M N -0.527 119.074 119.600 0.003 0.000 2.331 83 M HA 0.321 4.801 4.480 -0.000 0.000 0.266 83 M C 1.971 178.269 176.300 -0.004 0.000 1.055 83 M CA -0.167 55.126 55.300 -0.012 0.000 1.048 83 M CB 0.348 32.946 32.600 -0.003 0.000 1.460 83 M HN -0.021 nan 8.290 nan 0.000 0.519 84 M N 0.939 120.545 119.600 0.010 0.000 2.149 84 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 84 M C 1.743 178.044 176.300 0.001 0.000 1.064 84 M CA 1.716 57.024 55.300 0.013 0.000 1.102 84 M CB -1.041 31.577 32.600 0.030 0.000 1.369 84 M HN 0.329 nan 8.290 nan 0.000 0.408 85 D N -0.043 120.353 120.400 -0.007 0.000 2.092 85 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 85 D C 1.899 178.190 176.300 -0.015 0.000 0.994 85 D CA 1.903 55.896 54.000 -0.012 0.000 0.828 85 D CB -0.168 40.619 40.800 -0.022 0.000 0.963 85 D HN 0.394 nan 8.370 nan 0.000 0.450 86 G N 0.385 109.173 108.800 -0.020 0.000 2.422 86 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 86 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 86 G C 1.986 176.877 174.900 -0.016 0.000 1.146 86 G CA 0.954 46.041 45.100 -0.022 0.000 0.769 86 G HN 0.306 nan 8.290 nan 0.000 0.547 87 V N 1.036 120.942 119.914 -0.013 0.000 2.270 87 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 87 V C 2.887 178.975 176.094 -0.009 0.000 1.043 87 V CA 1.382 63.675 62.300 -0.012 0.000 1.014 87 V CB -0.521 31.296 31.823 -0.011 0.000 0.645 87 V HN 0.338 nan 8.190 nan 0.000 0.447 88 L N -0.186 121.034 121.223 -0.005 0.000 2.189 88 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 88 L C 2.562 179.430 176.870 -0.003 0.000 1.097 88 L CA 1.566 56.404 54.840 -0.002 0.000 0.764 88 L CB -0.721 41.339 42.059 0.001 0.000 0.900 88 L HN 0.455 nan 8.230 nan 0.000 0.436 89 E N 0.076 120.273 120.200 -0.005 0.000 2.085 89 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 89 E C 1.875 178.475 176.600 0.001 0.000 0.994 89 E CA 1.303 57.700 56.400 -0.005 0.000 0.801 89 E CB -0.110 29.584 29.700 -0.010 0.000 0.743 89 E HN 0.561 nan 8.360 nan 0.000 0.453 90 N N 0.418 119.120 118.700 0.004 0.000 2.300 90 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 90 N C 0.663 176.176 175.510 0.005 0.000 1.016 90 N CA 1.035 54.093 53.050 0.014 0.000 0.876 90 N CB 0.611 39.113 38.487 0.025 0.000 0.979 90 N HN 0.055 nan 8.380 nan 0.000 0.432 91 V N -0.260 119.652 119.914 -0.003 0.000 2.313 91 V HA 0.335 4.455 4.120 -0.000 0.000 0.262 91 V C -2.002 174.089 176.094 -0.004 0.000 1.011 91 V CA -1.363 60.932 62.300 -0.007 0.000 0.858 91 V CB 1.516 33.330 31.823 -0.016 0.000 1.104 91 V HN -0.100 nan 8.190 nan 0.000 0.456 92 P HA -0.016 nan 4.420 nan 0.000 0.223 92 P C 1.096 178.397 177.300 0.002 0.000 1.151 92 P CA 0.922 64.023 63.100 0.001 0.000 0.787 92 P CB 0.477 32.178 31.700 0.002 0.000 0.788 93 S N -0.594 115.106 115.700 0.000 0.000 2.575 93 S HA 0.316 4.786 4.470 -0.000 0.000 0.215 93 S C 1.138 175.738 174.600 -0.001 0.000 0.966 93 S CA -0.268 57.933 58.200 0.001 0.000 0.911 93 S CB -0.343 62.857 63.200 -0.000 0.000 0.780 93 S HN 0.235 nan 8.310 nan 0.000 0.514 94 A N 2.454 125.273 122.820 -0.002 0.000 2.483 94 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 94 A C 0.344 177.928 177.584 0.001 0.000 1.070 94 A CA -0.098 51.937 52.037 -0.004 0.000 0.770 94 A CB 0.275 19.271 19.000 -0.006 0.000 1.008 94 A HN 0.188 nan 8.150 nan 0.000 0.497 95 R N 1.447 121.946 120.500 -0.000 0.000 2.221 95 R HA 0.343 4.683 4.340 -0.000 0.000 0.327 95 R C -0.691 175.612 176.300 0.006 0.000 1.033 95 R CA -0.335 55.767 56.100 0.004 0.000 0.887 95 R CB 0.264 30.564 30.300 -0.000 0.000 1.057 95 R HN 0.637 nan 8.270 nan 0.000 0.455 96 I N 1.989 122.567 120.570 0.015 0.000 2.322 96 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 96 I C 0.078 176.209 176.117 0.023 0.000 1.060 96 I CA 0.156 61.468 61.300 0.021 0.000 1.309 96 I CB 0.783 38.803 38.000 0.034 0.000 1.415 96 I HN 0.295 nan 8.210 nan 0.000 0.492 97 S N 6.385 122.091 115.700 0.011 0.000 2.474 97 S HA 0.305 4.775 4.470 -0.000 0.000 0.320 97 S C 0.054 174.656 174.600 0.003 0.000 1.067 97 S CA -0.754 57.444 58.200 -0.003 0.000 1.127 97 S CB 0.818 64.003 63.200 -0.026 0.000 0.971 97 S HN 0.468 nan 8.310 nan 0.000 0.472 98 V N 2.144 122.079 119.914 0.035 0.000 2.834 98 V HA 0.748 4.868 4.120 -0.000 0.000 0.301 98 V C -0.184 175.908 176.094 -0.004 0.000 1.066 98 V CA -0.418 61.921 62.300 0.066 0.000 1.052 98 V CB 1.140 33.075 31.823 0.187 0.000 1.021 98 V HN 0.424 nan 8.190 nan 0.000 0.480 99 V N 3.504 123.417 119.914 -0.002 0.000 2.569 99 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 99 V C 0.616 176.656 176.094 -0.089 0.000 1.044 99 V CA 0.142 62.390 62.300 -0.088 0.000 0.874 99 V CB 1.503 33.261 31.823 -0.107 0.000 1.002 99 V HN 1.332 nan 8.190 nan 0.000 0.424 100 G N 4.095 112.781 108.800 -0.190 0.000 2.356 100 G HA2 0.743 4.703 3.960 -0.000 0.000 0.298 100 G HA3 0.743 4.703 3.960 -0.000 0.000 0.298 100 G C -0.843 173.426 174.900 -1.052 0.000 1.145 100 G CA -0.351 44.384 45.100 -0.608 0.000 0.850 100 G HN 0.632 nan 8.290 nan 0.000 0.487 101 M N 1.681 120.825 119.600 -0.761 0.000 2.605 101 M HA 0.492 4.972 4.480 -0.000 0.000 0.281 101 M C -2.174 174.191 176.300 0.108 0.000 1.166 101 M CA -0.917 54.167 55.300 -0.360 0.000 0.875 101 M CB 2.403 34.873 32.600 -0.216 0.000 1.732 101 M HN 0.791 nan 8.290 nan 0.000 0.504 102 Y N 0.043 120.405 120.300 0.103 0.000 2.552 102 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 102 Y C -1.733 174.204 175.900 0.063 0.000 1.094 102 Y CA -1.174 56.996 58.100 0.117 0.000 1.028 102 Y CB 1.225 39.793 38.460 0.181 0.000 1.321 102 Y HN 0.748 nan 8.280 nan 0.000 0.456 103 R N 2.917 123.545 120.500 0.213 0.000 2.254 103 R HA 0.282 4.622 4.340 -0.000 0.000 0.318 103 R C -0.639 175.765 176.300 0.172 0.000 1.031 103 R CA -0.611 55.543 56.100 0.091 0.000 0.905 103 R CB 0.429 30.751 30.300 0.036 0.000 1.050 103 R HN 0.870 nan 8.270 nan 0.000 0.456 104 N N 3.008 121.759 118.700 0.084 0.000 2.427 104 N HA -0.070 4.670 4.740 -0.000 0.000 0.269 104 N C 0.237 175.794 175.510 0.079 0.000 1.235 104 N CA 0.269 53.391 53.050 0.121 0.000 0.934 104 N CB 0.919 39.439 38.487 0.056 0.000 1.121 104 N HN 0.530 nan 8.380 nan 0.000 0.480 105 E N 2.438 122.691 120.200 0.088 0.000 2.418 105 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 105 E C 0.513 177.139 176.600 0.043 0.000 1.026 105 E CA 0.625 57.059 56.400 0.055 0.000 0.862 105 E CB 0.262 30.001 29.700 0.065 0.000 0.799 105 E HN 0.705 nan 8.360 nan 0.000 0.518 106 E N -0.308 119.918 120.200 0.044 0.000 2.075 106 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 106 E C 1.959 178.580 176.600 0.036 0.000 0.969 106 E CA 1.430 57.852 56.400 0.037 0.000 0.815 106 E CB 0.073 29.794 29.700 0.034 0.000 0.776 106 E HN 0.307 nan 8.360 nan 0.000 0.457 107 T N -1.674 112.898 114.554 0.030 0.000 3.040 107 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 107 T C 1.021 175.729 174.700 0.013 0.000 1.058 107 T CA -0.176 61.937 62.100 0.021 0.000 0.988 107 T CB 0.288 69.164 68.868 0.014 0.000 0.993 107 T HN 0.002 nan 8.240 nan 0.000 0.519 108 L N 0.578 121.808 121.223 0.013 0.000 4.429 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.422 108 L C -0.056 176.806 176.870 -0.013 0.000 1.149 108 L CA 0.783 55.621 54.840 -0.003 0.000 0.972 108 L CB -1.675 40.382 42.059 -0.003 0.000 2.059 108 L HN 0.499 nan 8.230 nan 0.000 0.870 109 E N 1.149 121.341 120.200 -0.014 0.000 2.277 109 E HA 0.455 4.805 4.350 -0.000 0.000 0.274 109 E C -2.034 174.531 176.600 -0.057 0.000 1.022 109 E CA -1.671 54.710 56.400 -0.030 0.000 0.853 109 E CB 0.764 30.447 29.700 -0.028 0.000 1.086 109 E HN 0.078 nan 8.360 nan 0.000 0.397 110 P HA 0.136 nan 4.420 nan 0.000 0.277 110 P C -0.378 176.814 177.300 -0.180 0.000 1.240 110 P CA -0.381 62.652 63.100 -0.111 0.000 0.798 110 P CB 0.854 32.504 31.700 -0.083 0.000 0.979 111 V N 3.109 122.834 119.914 -0.315 0.000 2.383 111 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 111 V C -2.116 173.789 176.094 -0.315 0.000 1.001 111 V CA -1.783 60.276 62.300 -0.401 0.000 0.828 111 V CB 0.947 32.279 31.823 -0.817 0.000 1.069 111 V HN 0.542 nan 8.190 nan 0.000 0.451 112 P HA 0.097 nan 4.420 nan 0.000 0.267 112 P C -0.547 176.712 177.300 -0.069 0.000 1.205 112 P CA 0.350 63.327 63.100 -0.204 0.000 0.765 112 P CB 0.737 32.345 31.700 -0.153 0.000 0.828 113 Y N 1.686 122.013 120.300 0.044 0.000 2.423 113 Y HA 0.575 5.125 4.550 -0.000 0.000 0.257 113 Y C -0.292 175.734 175.900 0.210 0.000 1.087 113 Y CA -0.900 57.268 58.100 0.113 0.000 1.258 113 Y CB 0.306 38.862 38.460 0.160 0.000 1.237 113 Y HN 0.172 nan 8.280 nan 0.000 0.517 114 F N 2.040 121.965 119.950 -0.041 0.000 2.650 114 F HA 0.583 5.110 4.527 -0.000 0.000 0.310 114 F C -1.672 174.091 175.800 -0.061 0.000 1.112 114 F CA -1.119 56.909 58.000 0.046 0.000 0.986 114 F CB 1.929 41.062 39.000 0.222 0.000 1.285 114 F HN -0.007 nan 8.300 nan 0.000 0.440 115 Q N 5.303 124.464 119.800 -1.064 0.000 2.284 115 Q HA 0.423 4.763 4.340 -0.000 0.000 0.269 115 Q C -2.025 173.418 176.000 -0.929 0.000 1.026 115 Q CA -0.902 54.436 55.803 -0.776 0.000 0.831 115 Q CB 2.113 30.623 28.738 -0.380 0.000 1.322 115 Q HN 0.584 nan 8.270 nan 0.000 0.419 116 K N 4.889 124.944 120.400 -0.576 0.000 2.761 116 K HA 0.379 4.699 4.320 -0.000 0.000 0.257 116 K C -1.625 174.892 176.600 -0.138 0.000 1.053 116 K CA -0.169 55.933 56.287 -0.310 0.000 1.035 116 K CB 0.576 32.989 32.500 -0.145 0.000 1.267 116 K HN 0.718 nan 8.250 nan 0.000 0.505 117 L N 2.230 123.384 121.223 -0.116 0.000 2.343 117 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 117 L C 1.006 177.851 176.870 -0.041 0.000 1.056 117 L CA -1.292 53.505 54.840 -0.072 0.000 0.804 117 L CB 1.651 43.664 42.059 -0.077 0.000 1.203 117 L HN 0.103 nan 8.230 nan 0.000 0.440 118 V N 1.759 121.657 119.914 -0.027 0.000 3.237 118 V HA 0.131 4.251 4.120 -0.000 0.000 0.305 118 V C 0.605 176.688 176.094 -0.019 0.000 1.096 118 V CA -0.163 62.128 62.300 -0.015 0.000 1.130 118 V CB 1.796 33.613 31.823 -0.011 0.000 1.048 118 V HN 0.990 nan 8.190 nan 0.000 0.484 119 S N 3.748 119.440 115.700 -0.013 0.000 2.646 119 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 119 S C 0.203 174.795 174.600 -0.013 0.000 1.222 119 S CA -0.155 58.037 58.200 -0.014 0.000 1.014 119 S CB 1.078 64.272 63.200 -0.009 0.000 0.991 119 S HN 0.968 nan 8.310 nan 0.000 0.533 120 N N -0.509 118.183 118.700 -0.014 0.000 2.776 120 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 120 N C 0.405 175.906 175.510 -0.015 0.000 1.112 120 N CA 0.817 53.859 53.050 -0.013 0.000 0.733 120 N CB -1.634 36.847 38.487 -0.010 0.000 1.097 120 N HN 0.789 nan 8.380 nan 0.000 0.558 121 I N 0.508 121.067 120.570 -0.019 0.000 2.502 121 I HA -0.255 3.915 4.170 -0.000 0.000 0.258 121 I C 1.921 178.025 176.117 -0.021 0.000 1.172 121 I CA 1.611 62.898 61.300 -0.022 0.000 1.430 121 I CB 0.051 38.034 38.000 -0.029 0.000 1.086 121 I HN 0.047 nan 8.210 nan 0.000 0.440 122 D N 0.928 121.317 120.400 -0.018 0.000 2.264 122 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 122 D C 1.730 178.021 176.300 -0.014 0.000 0.966 122 D CA 1.143 55.133 54.000 -0.016 0.000 0.864 122 D CB 0.077 40.868 40.800 -0.014 0.000 0.933 122 D HN 0.499 nan 8.370 nan 0.000 0.499 123 E N -0.687 119.505 120.200 -0.013 0.000 2.479 123 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 123 E C 0.284 176.877 176.600 -0.012 0.000 1.049 123 E CA 0.020 56.413 56.400 -0.011 0.000 0.870 123 E CB 0.681 30.375 29.700 -0.010 0.000 0.944 123 E HN 0.196 nan 8.360 nan 0.000 0.492 124 R N 0.541 121.032 120.500 -0.015 0.000 2.873 124 R HA 0.473 4.813 4.340 -0.000 0.000 0.264 124 R C -0.279 176.011 176.300 -0.017 0.000 1.026 124 R CA -0.769 55.321 56.100 -0.016 0.000 1.002 124 R CB 1.525 31.815 30.300 -0.017 0.000 1.174 124 R HN -0.009 nan 8.270 nan 0.000 0.488 125 M N 1.493 121.082 119.600 -0.018 0.000 2.233 125 M HA 0.463 4.943 4.480 -0.000 0.000 0.355 125 M C -1.060 175.228 176.300 -0.021 0.000 1.191 125 M CA -0.238 55.051 55.300 -0.018 0.000 1.101 125 M CB 1.379 33.967 32.600 -0.020 0.000 1.592 125 M HN 0.771 nan 8.290 nan 0.000 0.461 126 A N 5.858 128.665 122.820 -0.022 0.000 2.305 126 A HA 0.639 4.959 4.320 -0.000 0.000 0.322 126 A C -1.196 176.376 177.584 -0.020 0.000 1.187 126 A CA -0.757 51.265 52.037 -0.024 0.000 0.825 126 A CB 0.893 19.873 19.000 -0.033 0.000 1.164 126 A HN 0.969 nan 8.150 nan 0.000 0.498 127 L N 4.379 125.590 121.223 -0.021 0.000 2.384 127 L HA 0.399 4.739 4.340 -0.000 0.000 0.261 127 L C -0.955 175.908 176.870 -0.011 0.000 1.024 127 L CA -0.408 54.421 54.840 -0.018 0.000 0.899 127 L CB 0.419 42.460 42.059 -0.029 0.000 1.243 127 L HN 0.660 nan 8.230 nan 0.000 0.449 128 I N 4.138 124.705 120.570 -0.005 0.000 2.471 128 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 128 I C -0.128 175.996 176.117 0.012 0.000 1.079 128 I CA -0.236 61.062 61.300 -0.002 0.000 1.398 128 I CB 1.355 39.349 38.000 -0.009 0.000 1.403 128 I HN 0.183 nan 8.210 nan 0.000 0.530 129 V N 5.735 125.658 119.914 0.015 0.000 2.417 129 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 129 V C -0.610 175.505 176.094 0.035 0.000 1.024 129 V CA -0.334 61.980 62.300 0.024 0.000 0.861 129 V CB 1.841 33.677 31.823 0.022 0.000 0.985 129 V HN 0.725 nan 8.190 nan 0.000 0.436 130 D N 4.632 125.056 120.400 0.041 0.000 2.878 130 D HA 0.405 5.045 4.640 -0.000 0.000 0.211 130 D C -2.284 174.050 176.300 0.056 0.000 1.271 130 D CA -1.184 52.847 54.000 0.052 0.000 0.845 130 D CB 3.007 43.833 40.800 0.044 0.000 1.679 130 D HN 0.122 nan 8.370 nan 0.000 0.536 131 P HA -0.090 nan 4.420 nan 0.000 0.214 131 P C 0.243 177.586 177.300 0.072 0.000 1.169 131 P CA 1.645 64.788 63.100 0.071 0.000 0.908 131 P CB 0.172 31.938 31.700 0.111 0.000 0.791 132 M N -2.146 117.501 119.600 0.077 0.000 2.777 132 M HA 0.485 4.965 4.480 -0.000 0.000 0.307 132 M C -0.566 175.762 176.300 0.048 0.000 1.228 132 M CA -0.917 54.423 55.300 0.068 0.000 0.871 132 M CB 1.463 34.110 32.600 0.077 0.000 1.721 132 M HN -0.292 nan 8.290 nan 0.000 0.487 133 L N 0.999 122.246 121.223 0.040 0.000 2.489 133 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 133 L C -0.081 176.802 176.870 0.022 0.000 1.215 133 L CA 0.070 54.928 54.840 0.029 0.000 0.915 133 L CB 0.666 42.744 42.059 0.031 0.000 1.146 133 L HN 0.877 nan 8.230 nan 0.000 0.494 134 A N 1.500 124.325 122.820 0.008 0.000 1.974 134 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 134 A C 1.776 179.356 177.584 -0.006 0.000 1.479 134 A CA 1.412 53.447 52.037 -0.004 0.000 0.615 134 A CB -0.680 18.295 19.000 -0.041 0.000 1.130 134 A HN 0.672 nan 8.150 nan 0.000 0.497 135 T N -4.461 110.082 114.554 -0.017 0.000 3.009 135 T HA 0.392 4.742 4.350 -0.000 0.000 0.258 135 T C 1.465 176.163 174.700 -0.004 0.000 1.063 135 T CA 1.452 63.545 62.100 -0.012 0.000 1.139 135 T CB 0.209 69.066 68.868 -0.019 0.000 0.890 135 T HN 1.940 nan 8.240 nan 0.000 0.471 136 G N 0.100 108.899 108.800 -0.002 0.000 2.195 136 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.224 136 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.224 136 G C 1.200 176.105 174.900 0.009 0.000 0.990 136 G CA 0.111 45.217 45.100 0.009 0.000 0.639 136 G HN 0.887 nan 8.290 nan 0.000 0.514 137 G N 0.911 109.709 108.800 -0.003 0.000 2.476 137 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 137 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 137 G C 1.951 176.845 174.900 -0.010 0.000 1.164 137 G CA 2.303 47.399 45.100 -0.008 0.000 0.768 137 G HN 0.882 nan 8.290 nan 0.000 0.560 138 S N -0.161 115.530 115.700 -0.015 0.000 2.356 138 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 138 S C 2.478 177.068 174.600 -0.016 0.000 1.032 138 S CA 1.141 59.328 58.200 -0.022 0.000 1.005 138 S CB -0.346 62.846 63.200 -0.015 0.000 0.867 138 S HN 0.168 nan 8.310 nan 0.000 0.449 139 V N 2.068 121.981 119.914 -0.000 0.000 2.343 139 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 139 V C 2.035 178.133 176.094 0.006 0.000 1.051 139 V CA 1.449 63.749 62.300 0.001 0.000 1.036 139 V CB -0.624 31.208 31.823 0.016 0.000 0.654 139 V HN 0.440 nan 8.190 nan 0.000 0.451 140 I N 0.225 120.822 120.570 0.046 0.000 2.252 140 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 140 I C 2.643 178.813 176.117 0.088 0.000 1.102 140 I CA 1.412 62.786 61.300 0.125 0.000 1.385 140 I CB -0.575 37.497 38.000 0.121 0.000 1.064 140 I HN 0.288 nan 8.210 nan 0.000 0.414 141 A N -0.024 122.811 122.820 0.024 0.000 1.877 141 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 141 A C 2.454 180.014 177.584 -0.039 0.000 1.186 141 A CA 2.529 54.562 52.037 -0.007 0.000 0.620 141 A CB -1.130 17.848 19.000 -0.037 0.000 0.822 141 A HN 0.399 nan 8.150 nan 0.000 0.443 142 T N -0.473 114.048 114.554 -0.055 0.000 2.788 142 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 142 T C 1.751 176.390 174.700 -0.102 0.000 1.044 142 T CA 1.611 63.664 62.100 -0.077 0.000 1.139 142 T CB -0.517 68.310 68.868 -0.068 0.000 0.867 142 T HN 0.387 nan 8.240 nan 0.000 0.454 143 I N 1.087 121.570 120.570 -0.144 0.000 2.286 143 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 143 I C 2.340 178.309 176.117 -0.246 0.000 1.115 143 I CA 1.283 62.421 61.300 -0.269 0.000 1.392 143 I CB -0.357 37.304 38.000 -0.564 0.000 1.065 143 I HN 0.247 nan 8.210 nan 0.000 0.418 144 D N 1.046 121.364 120.400 -0.136 0.000 2.117 144 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 144 D C 2.364 178.635 176.300 -0.049 0.000 0.987 144 D CA 1.303 55.286 54.000 -0.029 0.000 0.829 144 D CB -0.252 40.574 40.800 0.044 0.000 0.961 144 D HN 0.312 nan 8.370 nan 0.000 0.460 145 L N 0.515 121.700 121.223 -0.065 0.000 1.989 145 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 145 L C 2.703 179.530 176.870 -0.071 0.000 1.071 145 L CA 0.830 55.628 54.840 -0.069 0.000 0.749 145 L CB -0.472 41.535 42.059 -0.086 0.000 0.890 145 L HN 0.028 nan 8.230 nan 0.000 0.431 146 L N -0.439 120.734 121.223 -0.083 0.000 2.042 146 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 146 L C 2.618 179.449 176.870 -0.065 0.000 1.076 146 L CA 1.517 56.311 54.840 -0.076 0.000 0.749 146 L CB -0.541 41.467 42.059 -0.085 0.000 0.893 146 L HN 0.261 nan 8.230 nan 0.000 0.432 147 K N -0.101 120.256 120.400 -0.071 0.000 2.217 147 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 147 K C 2.157 178.740 176.600 -0.028 0.000 1.051 147 K CA 0.939 57.198 56.287 -0.046 0.000 0.952 147 K CB 0.045 32.521 32.500 -0.040 0.000 0.736 147 K HN 0.158 nan 8.250 nan 0.000 0.453 148 K N 0.541 120.922 120.400 -0.031 0.000 2.103 148 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 148 K C 1.762 178.345 176.600 -0.028 0.000 1.052 148 K CA 0.999 57.271 56.287 -0.025 0.000 0.945 148 K CB 0.043 32.526 32.500 -0.027 0.000 0.722 148 K HN 0.072 nan 8.250 nan 0.000 0.443 149 A N -0.120 122.678 122.820 -0.037 0.000 2.239 149 A HA 0.105 4.425 4.320 -0.000 0.000 0.209 149 A C 1.241 178.808 177.584 -0.029 0.000 1.171 149 A CA 1.098 53.113 52.037 -0.037 0.000 0.768 149 A CB -0.481 18.491 19.000 -0.046 0.000 0.790 149 A HN 0.506 nan 8.150 nan 0.000 0.478 150 G N -2.318 106.466 108.800 -0.026 0.000 2.144 150 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 150 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 150 G C 0.272 175.159 174.900 -0.022 0.000 0.988 150 G CA 0.052 45.139 45.100 -0.021 0.000 0.659 150 G HN 1.035 nan 8.290 nan 0.000 0.522 151 C N 2.505 121.787 119.300 -0.030 0.000 2.514 151 C HA 0.802 5.262 4.460 -0.000 0.000 0.392 151 C C 1.165 176.138 174.990 -0.029 0.000 1.294 151 C CA 0.546 59.546 59.018 -0.031 0.000 1.957 151 C CB 0.071 27.788 27.740 -0.039 0.000 2.541 151 C HN 1.152 nan 8.230 nan 0.000 0.569 152 S N 3.325 119.013 115.700 -0.021 0.000 2.677 152 S HA 0.748 5.218 4.470 -0.000 0.000 0.304 152 S C -0.300 174.291 174.600 -0.015 0.000 1.108 152 S CA 0.049 58.240 58.200 -0.016 0.000 0.944 152 S CB 1.345 64.540 63.200 -0.008 0.000 1.127 152 S HN 2.153 nan 8.310 nan 0.000 0.511 153 S N -0.030 115.665 115.700 -0.008 0.000 3.688 153 S HA -0.119 4.351 4.470 -0.000 0.000 0.561 153 S C -0.613 173.983 174.600 -0.007 0.000 0.708 153 S CA -0.002 58.196 58.200 -0.003 0.000 1.405 153 S CB -2.030 61.168 63.200 -0.004 0.000 0.887 153 S HN 0.716 nan 8.310 nan 0.000 0.801 154 I N 3.282 123.850 120.570 -0.004 0.000 2.608 154 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 154 I C -0.029 176.104 176.117 0.026 0.000 1.049 154 I CA -0.869 60.426 61.300 -0.007 0.000 1.063 154 I CB 2.297 40.273 38.000 -0.040 0.000 1.248 154 I HN 0.308 nan 8.210 nan 0.000 0.424 155 K N 4.254 124.676 120.400 0.038 0.000 2.426 155 K HA 0.640 4.960 4.320 -0.000 0.000 0.254 155 K C -1.352 175.299 176.600 0.084 0.000 0.936 155 K CA -0.596 55.751 56.287 0.100 0.000 0.801 155 K CB 2.734 35.293 32.500 0.099 0.000 1.139 155 K HN 0.260 nan 8.250 nan 0.000 0.424 156 V N 4.731 124.718 119.914 0.122 0.000 2.394 156 V HA 0.410 4.530 4.120 -0.000 0.000 0.282 156 V C -0.397 175.776 176.094 0.130 0.000 1.031 156 V CA -0.849 61.505 62.300 0.089 0.000 0.881 156 V CB 1.013 32.873 31.823 0.061 0.000 0.982 156 V HN 0.575 nan 8.190 nan 0.000 0.451 157 L N 5.720 126.992 121.223 0.082 0.000 2.313 157 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 157 L C -0.671 176.238 176.870 0.064 0.000 1.013 157 L CA -0.581 54.308 54.840 0.082 0.000 0.816 157 L CB 1.754 43.833 42.059 0.033 0.000 1.236 157 L HN 0.380 nan 8.230 nan 0.000 0.419 158 V N 3.364 123.321 119.914 0.072 0.000 3.102 158 V HA 0.385 4.505 4.120 -0.000 0.000 0.312 158 V C 0.613 176.738 176.094 0.052 0.000 1.135 158 V CA -0.575 61.759 62.300 0.057 0.000 1.022 158 V CB 2.702 34.559 31.823 0.056 0.000 1.056 158 V HN 0.667 nan 8.190 nan 0.000 0.436 159 L N 1.416 122.664 121.223 0.042 0.000 2.185 159 L HA 0.246 4.586 4.340 -0.000 0.000 0.198 159 L C 0.357 177.253 176.870 0.044 0.000 1.079 159 L CA 0.881 55.740 54.840 0.032 0.000 0.780 159 L CB 0.355 42.421 42.059 0.012 0.000 0.955 159 L HN 0.644 nan 8.230 nan 0.000 0.462 160 V N -2.608 117.338 119.914 0.053 0.000 2.656 160 V HA 0.885 5.005 4.120 -0.000 0.000 0.307 160 V C -0.630 175.496 176.094 0.053 0.000 1.051 160 V CA -0.836 61.498 62.300 0.055 0.000 0.893 160 V CB 1.376 33.239 31.823 0.066 0.000 0.999 160 V HN 0.066 nan 8.190 nan 0.000 0.426 161 A N 3.186 126.034 122.820 0.045 0.000 2.365 161 A HA 1.019 5.339 4.320 -0.000 0.000 0.318 161 A C 0.011 177.616 177.584 0.034 0.000 1.091 161 A CA -0.310 51.750 52.037 0.038 0.000 0.763 161 A CB 1.696 20.715 19.000 0.032 0.000 1.248 161 A HN 2.193 nan 8.150 nan 0.000 0.442 162 A N 2.763 125.601 122.820 0.030 0.000 2.306 162 A HA 0.719 5.039 4.320 -0.000 0.000 0.314 162 A C -1.898 175.697 177.584 0.019 0.000 1.164 162 A CA -1.753 50.300 52.037 0.027 0.000 0.822 162 A CB 0.440 19.456 19.000 0.027 0.000 1.130 162 A HN 0.497 nan 8.150 nan 0.000 0.496 163 P HA -0.217 nan 4.420 nan 0.000 0.216 163 P C 0.846 178.150 177.300 0.007 0.000 1.154 163 P CA 1.795 64.901 63.100 0.010 0.000 0.865 163 P CB 0.251 31.956 31.700 0.009 0.000 0.789 164 E N -0.805 119.400 120.200 0.008 0.000 2.038 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 164 E C 2.327 178.929 176.600 0.004 0.000 1.000 164 E CA 1.726 58.129 56.400 0.005 0.000 0.803 164 E CB -1.535 28.168 29.700 0.005 0.000 0.750 164 E HN 0.228 nan 8.360 nan 0.000 0.448 165 G N 0.885 109.689 108.800 0.008 0.000 2.446 165 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 165 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 165 G C 1.648 176.555 174.900 0.011 0.000 1.168 165 G CA 1.052 46.158 45.100 0.010 0.000 0.771 165 G HN 0.183 nan 8.290 nan 0.000 0.551 166 I N 1.376 121.952 120.570 0.010 0.000 2.208 166 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 166 I C 3.314 179.433 176.117 0.003 0.000 1.097 166 I CA 1.027 62.332 61.300 0.007 0.000 1.363 166 I CB -0.295 37.707 38.000 0.003 0.000 1.051 166 I HN 0.263 nan 8.210 nan 0.000 0.413 167 A N 0.801 123.621 122.820 0.000 0.000 1.902 167 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 167 A C 2.550 180.129 177.584 -0.008 0.000 1.181 167 A CA 1.908 53.942 52.037 -0.005 0.000 0.623 167 A CB -0.833 18.165 19.000 -0.005 0.000 0.818 167 A HN 0.439 nan 8.150 nan 0.000 0.443 168 A N -0.736 122.081 122.820 -0.005 0.000 1.933 168 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 168 A C 2.121 179.700 177.584 -0.008 0.000 1.175 168 A CA 1.698 53.729 52.037 -0.010 0.000 0.628 168 A CB -0.535 18.462 19.000 -0.005 0.000 0.814 168 A HN 0.656 nan 8.150 nan 0.000 0.444 169 L N 0.031 121.262 121.223 0.012 0.000 2.027 169 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 169 L C 2.224 179.109 176.870 0.025 0.000 1.074 169 L CA 2.647 57.511 54.840 0.041 0.000 0.745 169 L CB -0.689 41.400 42.059 0.049 0.000 0.898 169 L HN 0.575 nan 8.230 nan 0.000 0.433 170 E N -0.632 119.572 120.200 0.006 0.000 2.153 170 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 170 E C 2.062 178.647 176.600 -0.025 0.000 0.988 170 E CA 1.274 57.672 56.400 -0.003 0.000 0.811 170 E CB 0.018 29.714 29.700 -0.008 0.000 0.746 170 E HN 0.498 nan 8.360 nan 0.000 0.466 171 K N -0.295 120.081 120.400 -0.040 0.000 2.097 171 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 171 K C 2.066 178.596 176.600 -0.116 0.000 1.050 171 K CA 1.003 57.254 56.287 -0.061 0.000 0.938 171 K CB 0.013 32.481 32.500 -0.054 0.000 0.718 171 K HN 0.123 nan 8.250 nan 0.000 0.442 172 A N 0.707 123.424 122.820 -0.173 0.000 1.935 172 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 172 A C 0.290 177.463 177.584 -0.684 0.000 1.178 172 A CA 0.922 52.705 52.037 -0.423 0.000 0.640 172 A CB -0.106 18.625 19.000 -0.449 0.000 0.825 172 A HN 0.340 nan 8.150 nan 0.000 0.447 173 H N -1.433 117.630 119.070 -0.011 0.000 2.514 173 H HA 0.222 4.778 4.556 -0.000 0.000 0.226 173 H C -2.237 173.085 175.328 -0.010 0.000 1.421 173 H CA -1.195 54.847 56.048 -0.010 0.000 1.394 173 H CB 0.731 30.488 29.762 -0.009 0.000 1.701 173 H HN 0.245 nan 8.280 nan 0.000 0.515 174 P HA -0.192 nan 4.420 nan 0.000 0.226 174 P C 0.688 178.010 177.300 0.037 0.000 1.146 174 P CA 1.153 64.271 63.100 0.031 0.000 0.773 174 P CB 0.454 32.158 31.700 0.006 0.000 0.772 175 D N -0.791 119.644 120.400 0.057 0.000 2.349 175 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 175 D C 0.693 177.014 176.300 0.036 0.000 1.029 175 D CA -0.004 54.021 54.000 0.041 0.000 0.879 175 D CB -0.253 40.573 40.800 0.043 0.000 0.906 175 D HN 0.051 nan 8.370 nan 0.000 0.528 176 V N 0.577 120.518 119.914 0.045 0.000 2.997 176 V HA 0.208 4.328 4.120 -0.000 0.000 0.311 176 V C 0.244 176.350 176.094 0.020 0.000 1.066 176 V CA -0.661 61.658 62.300 0.032 0.000 1.039 176 V CB 1.922 33.764 31.823 0.032 0.000 1.081 176 V HN 0.013 nan 8.190 nan 0.000 0.467 177 E N 2.769 122.989 120.200 0.035 0.000 2.176 177 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 177 E C -1.181 175.426 176.600 0.012 0.000 0.893 177 E CA -0.520 55.880 56.400 0.001 0.000 0.761 177 E CB 2.364 32.119 29.700 0.091 0.000 1.133 177 E HN 0.364 nan 8.360 nan 0.000 0.409 178 L N 4.693 125.844 121.223 -0.120 0.000 2.280 178 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 178 L C -1.577 175.179 176.870 -0.190 0.000 1.023 178 L CA -0.702 54.101 54.840 -0.062 0.000 0.819 178 L CB 0.372 42.404 42.059 -0.044 0.000 1.212 178 L HN 0.619 nan 8.230 nan 0.000 0.420 179 Y N 2.900 123.207 120.300 0.012 0.000 2.328 179 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 179 Y C 0.467 176.379 175.900 0.019 0.000 0.958 179 Y CA -0.410 57.700 58.100 0.016 0.000 1.167 179 Y CB 2.114 40.583 38.460 0.015 0.000 1.151 179 Y HN 0.452 nan 8.280 nan 0.000 0.470 180 T N 0.597 115.232 114.554 0.135 0.000 2.916 180 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 180 T C 0.592 175.345 174.700 0.089 0.000 1.064 180 T CA -0.139 62.018 62.100 0.095 0.000 1.011 180 T CB 1.444 70.347 68.868 0.058 0.000 1.152 180 T HN 0.668 nan 8.240 nan 0.000 0.510 181 A N 1.587 124.449 122.820 0.071 0.000 2.195 181 A HA 0.564 4.884 4.320 -0.000 0.000 0.210 181 A C 0.874 178.492 177.584 0.057 0.000 1.165 181 A CA 0.657 52.733 52.037 0.065 0.000 0.806 181 A CB -0.244 18.785 19.000 0.049 0.000 0.847 181 A HN 1.147 nan 8.150 nan 0.000 0.482 182 S N -1.109 114.622 115.700 0.051 0.000 2.578 182 S HA 0.498 4.968 4.470 -0.000 0.000 0.285 182 S C -1.684 172.940 174.600 0.039 0.000 1.126 182 S CA -0.640 57.586 58.200 0.044 0.000 0.878 182 S CB 0.398 63.624 63.200 0.044 0.000 1.091 182 S HN 0.248 nan 8.310 nan 0.000 0.450 183 I N 4.109 124.699 120.570 0.033 0.000 2.328 183 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 183 I C 0.053 176.188 176.117 0.029 0.000 1.012 183 I CA -0.714 60.603 61.300 0.028 0.000 1.195 183 I CB 1.237 39.249 38.000 0.020 0.000 1.350 183 I HN 0.661 nan 8.210 nan 0.000 0.464 184 D N 4.194 124.614 120.400 0.033 0.000 2.376 184 D HA 0.126 4.766 4.640 -0.000 0.000 0.281 184 D C 0.924 177.241 176.300 0.028 0.000 1.215 184 D CA -0.141 53.879 54.000 0.034 0.000 1.062 184 D CB 0.615 41.442 40.800 0.044 0.000 1.124 184 D HN 0.505 nan 8.370 nan 0.000 0.550 185 Q N -0.491 119.326 119.800 0.029 0.000 2.165 185 Q HA 0.286 4.626 4.340 -0.000 0.000 0.197 185 Q C 0.830 176.844 176.000 0.022 0.000 0.952 185 Q CA 0.376 56.193 55.803 0.023 0.000 0.848 185 Q CB 0.726 29.477 28.738 0.022 0.000 0.931 185 Q HN 0.531 nan 8.270 nan 0.000 0.470 186 G N -0.343 108.474 108.800 0.028 0.000 2.336 186 G HA2 0.352 4.312 3.960 -0.000 0.000 0.286 186 G HA3 0.352 4.312 3.960 -0.000 0.000 0.286 186 G C -1.948 172.973 174.900 0.035 0.000 1.269 186 G CA -1.040 44.075 45.100 0.026 0.000 0.873 186 G HN 0.022 nan 8.290 nan 0.000 0.494 187 L N 1.416 122.658 121.223 0.031 0.000 2.331 187 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 187 L C 0.343 177.236 176.870 0.039 0.000 1.022 187 L CA -1.255 53.611 54.840 0.043 0.000 0.812 187 L CB 1.806 43.883 42.059 0.030 0.000 1.257 187 L HN 0.800 nan 8.230 nan 0.000 0.435 188 N N 1.212 119.948 118.700 0.061 0.000 2.418 188 N HA -0.000 4.740 4.740 -0.000 0.000 0.283 188 N C 0.642 176.142 175.510 -0.015 0.000 1.267 188 N CA -0.557 52.503 53.050 0.016 0.000 0.975 188 N CB 0.222 38.721 38.487 0.021 0.000 1.167 188 N HN 0.654 nan 8.380 nan 0.000 0.581 189 E N -0.556 119.568 120.200 -0.127 0.000 2.463 189 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 189 E C 0.060 176.623 176.600 -0.063 0.000 1.045 189 E CA 1.338 57.647 56.400 -0.151 0.000 0.872 189 E CB -0.800 28.752 29.700 -0.248 0.000 0.797 189 E HN 0.794 nan 8.360 nan 0.000 0.538 190 H N -1.077 118.065 119.070 0.122 0.000 2.755 190 H HA 0.339 4.895 4.556 -0.000 0.000 0.273 190 H C 0.901 176.288 175.328 0.098 0.000 1.055 190 H CA -0.151 55.994 56.048 0.162 0.000 1.191 190 H CB 1.198 31.131 29.762 0.284 0.000 1.536 190 H HN 0.352 nan 8.280 nan 0.000 0.529 191 G N 0.467 109.349 108.800 0.136 0.000 2.157 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 191 G C -0.466 174.352 174.900 -0.135 0.000 0.979 191 G CA -0.361 44.725 45.100 -0.024 0.000 0.650 191 G HN 0.308 nan 8.290 nan 0.000 0.529 192 Y N 0.436 120.787 120.300 0.085 0.000 2.304 192 Y HA 0.596 5.146 4.550 -0.000 0.000 0.328 192 Y C 1.485 177.418 175.900 0.054 0.000 1.123 192 Y CA -0.798 57.347 58.100 0.074 0.000 1.218 192 Y CB 0.732 39.243 38.460 0.086 0.000 1.207 192 Y HN 0.148 nan 8.280 nan 0.000 0.495 193 I N 5.617 126.292 120.570 0.176 0.000 2.588 193 I HA 0.155 4.325 4.170 -0.000 0.000 0.283 193 I C 0.008 176.200 176.117 0.125 0.000 1.119 193 I CA -0.029 61.342 61.300 0.120 0.000 1.419 193 I CB 0.323 38.381 38.000 0.097 0.000 1.394 193 I HN 0.500 nan 8.210 nan 0.000 0.562 194 I N 3.993 124.615 120.570 0.087 0.000 2.582 194 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 194 I C -2.528 173.620 176.117 0.052 0.000 1.066 194 I CA -2.249 59.093 61.300 0.070 0.000 1.053 194 I CB 2.270 40.304 38.000 0.058 0.000 1.241 194 I HN 0.233 nan 8.210 nan 0.000 0.421 195 P HA -0.043 nan 4.420 nan 0.000 0.213 195 P C 0.924 178.265 177.300 0.068 0.000 1.170 195 P CA 2.247 65.377 63.100 0.049 0.000 0.902 195 P CB -0.116 31.609 31.700 0.042 0.000 0.789 196 G N -0.647 108.199 108.800 0.077 0.000 2.682 196 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.256 196 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.256 196 G C -0.591 174.378 174.900 0.115 0.000 1.333 196 G CA 0.138 45.300 45.100 0.103 0.000 0.904 196 G HN 0.415 nan 8.290 nan 0.000 0.569 197 L N -2.567 118.747 121.223 0.151 0.000 2.804 197 L HA 0.693 5.033 4.340 -0.000 0.000 0.294 197 L C 1.057 178.020 176.870 0.155 0.000 1.355 197 L CA 0.634 55.576 54.840 0.170 0.000 0.749 197 L CB 0.340 42.555 42.059 0.259 0.000 1.103 197 L HN 2.689 nan 8.230 nan 0.000 0.542 198 G N 0.558 109.423 108.800 0.109 0.000 2.633 198 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 198 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 198 G C -0.307 174.694 174.900 0.168 0.000 1.310 198 G CA 0.391 45.527 45.100 0.059 0.000 0.914 198 G HN 0.662 nan 8.290 nan 0.000 0.569 199 D N 1.063 121.533 120.400 0.117 0.000 2.455 199 D HA 0.567 5.207 4.640 -0.000 0.000 0.234 199 D C 1.572 177.978 176.300 0.176 0.000 1.224 199 D CA 1.255 55.387 54.000 0.220 0.000 0.999 199 D CB 0.101 40.997 40.800 0.160 0.000 1.072 199 D HN 0.877 nan 8.370 nan 0.000 0.514 200 A N 3.045 126.014 122.820 0.249 0.000 1.903 200 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 200 A C 2.206 179.991 177.584 0.334 0.000 1.191 200 A CA 2.022 54.269 52.037 0.350 0.000 0.638 200 A CB -1.132 18.064 19.000 0.328 0.000 0.823 200 A HN 0.602 nan 8.150 nan 0.000 0.451 201 G N -0.427 108.531 108.800 0.265 0.000 2.545 201 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 201 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 201 G C 1.236 176.313 174.900 0.296 0.000 1.218 201 G CA 1.313 46.575 45.100 0.271 0.000 0.787 201 G HN 0.457 nan 8.290 nan 0.000 0.571 202 D N 0.144 120.651 120.400 0.179 0.000 2.123 202 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 202 D C 2.432 178.812 176.300 0.134 0.000 0.992 202 D CA 0.741 54.824 54.000 0.137 0.000 0.833 202 D CB -0.100 40.740 40.800 0.067 0.000 0.954 202 D HN 0.080 nan 8.370 nan 0.000 0.455 203 K N 0.636 121.076 120.400 0.067 0.000 2.026 203 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 203 K C 2.305 178.960 176.600 0.092 0.000 1.048 203 K CA 0.513 56.751 56.287 -0.081 0.000 0.929 203 K CB -0.560 31.638 32.500 -0.504 0.000 0.713 203 K HN 0.248 nan 8.250 nan 0.000 0.439 204 I N -0.228 120.523 120.570 0.301 0.000 2.286 204 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 204 I C 1.641 177.735 176.117 -0.038 0.000 1.115 204 I CA 1.166 62.609 61.300 0.238 0.000 1.392 204 I CB -0.148 37.991 38.000 0.231 0.000 1.065 204 I HN -0.002 nan 8.210 nan 0.000 0.418 205 F N 0.196 120.201 119.950 0.091 0.000 2.754 205 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 205 F C 1.831 177.652 175.800 0.035 0.000 1.122 205 F CA 0.606 58.641 58.000 0.058 0.000 1.400 205 F CB -0.079 38.951 39.000 0.049 0.000 1.117 205 F HN 0.131 nan 8.300 nan 0.000 0.587 206 G N 1.137 110.028 108.800 0.153 0.000 2.137 206 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 206 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 206 G C 0.333 175.280 174.900 0.079 0.000 1.002 206 G CA 0.411 45.558 45.100 0.078 0.000 0.702 206 G HN 0.495 nan 8.290 nan 0.000 0.515 207 T N -3.145 111.473 114.554 0.107 0.000 2.910 207 T HA 0.883 5.233 4.350 -0.000 0.000 0.279 207 T C -0.148 174.571 174.700 0.032 0.000 0.989 207 T CA -0.424 61.713 62.100 0.062 0.000 0.968 207 T CB 2.905 71.806 68.868 0.057 0.000 1.135 207 T HN 0.209 nan 8.240 nan 0.000 0.562 208 K N 0.000 120.405 120.400 0.009 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 208 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543