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 1imb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.487 176.519 -0.054 0.000 1.175 5 W CA 0.000 57.369 57.345 0.039 0.000 1.226 5 W CB 0.000 29.557 29.460 0.162 0.000 1.126 6 Q N 1.864 121.726 119.800 0.104 0.000 2.167 6 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 6 Q C 1.957 177.944 176.000 -0.022 0.000 0.970 6 Q CA 2.192 57.992 55.803 -0.004 0.000 0.855 6 Q CB -0.052 28.684 28.738 -0.004 0.000 0.911 6 Q HN 0.405 nan 8.270 nan 0.000 0.438 7 E N -1.103 119.124 120.200 0.044 0.000 2.047 7 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 7 E C 1.798 178.499 176.600 0.168 0.000 0.987 7 E CA 1.278 57.736 56.400 0.096 0.000 0.799 7 E CB -0.100 29.676 29.700 0.127 0.000 0.752 7 E HN 0.469 nan 8.360 nan 0.000 0.449 8 C N 0.858 120.255 119.300 0.161 0.000 2.413 8 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 8 C C 2.810 177.806 174.990 0.011 0.000 1.248 8 C CA 0.946 60.056 59.018 0.154 0.000 1.742 8 C CB -0.927 26.745 27.740 -0.114 0.000 2.017 8 C HN 0.562 nan 8.230 nan 0.000 0.481 9 M N 0.715 120.035 119.600 -0.467 0.000 2.099 9 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 9 M C 1.774 177.873 176.300 -0.335 0.000 1.067 9 M CA 1.865 56.579 55.300 -0.976 0.000 1.124 9 M CB -0.448 31.508 32.600 -1.074 0.000 1.353 9 M HN 0.302 nan 8.290 nan 0.000 0.410 10 D N -0.562 119.759 120.400 -0.130 0.000 2.149 10 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 10 D C 1.684 178.049 176.300 0.109 0.000 0.990 10 D CA 1.194 55.185 54.000 -0.016 0.000 0.839 10 D CB -0.460 40.346 40.800 0.011 0.000 0.948 10 D HN 0.430 nan 8.370 nan 0.000 0.460 11 Y N 1.618 121.945 120.300 0.045 0.000 2.145 11 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 11 Y C 2.258 178.235 175.900 0.127 0.000 1.145 11 Y CA 1.231 59.404 58.100 0.121 0.000 1.148 11 Y CB -0.693 37.927 38.460 0.267 0.000 0.981 11 Y HN -0.054 nan 8.280 nan 0.000 0.507 12 A N -0.644 122.285 122.820 0.181 0.000 1.883 12 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 12 A C 2.413 180.022 177.584 0.042 0.000 1.186 12 A CA 2.311 54.457 52.037 0.182 0.000 0.624 12 A CB -1.360 17.884 19.000 0.407 0.000 0.822 12 A HN 0.300 nan 8.150 nan 0.000 0.444 13 V N -0.332 119.582 119.914 -0.001 0.000 2.332 13 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 13 V C 2.719 178.763 176.094 -0.084 0.000 1.055 13 V CA 2.478 64.757 62.300 -0.035 0.000 1.038 13 V CB -1.344 30.449 31.823 -0.050 0.000 0.651 13 V HN 0.614 nan 8.190 nan 0.000 0.450 14 T N 0.218 114.729 114.554 -0.072 0.000 2.708 14 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 14 T C 1.886 176.504 174.700 -0.138 0.000 1.037 14 T CA 1.394 63.441 62.100 -0.087 0.000 1.146 14 T CB -0.310 68.550 68.868 -0.014 0.000 0.865 14 T HN 0.165 nan 8.240 nan 0.000 0.435 15 L N 1.170 122.267 121.223 -0.209 0.000 2.046 15 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 15 L C 2.756 179.567 176.870 -0.098 0.000 1.077 15 L CA 1.669 56.385 54.840 -0.207 0.000 0.747 15 L CB -1.269 40.599 42.059 -0.319 0.000 0.896 15 L HN 0.246 nan 8.230 nan 0.000 0.432 16 A N -0.942 121.843 122.820 -0.058 0.000 1.902 16 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 16 A C 2.527 180.053 177.584 -0.096 0.000 1.181 16 A CA 1.797 53.836 52.037 0.003 0.000 0.623 16 A CB -0.545 18.498 19.000 0.071 0.000 0.818 16 A HN 0.388 nan 8.150 nan 0.000 0.443 17 R N -0.713 119.604 120.500 -0.304 0.000 2.075 17 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 17 R C 2.385 178.585 176.300 -0.167 0.000 1.126 17 R CA 1.717 57.505 56.100 -0.520 0.000 0.963 17 R CB -0.308 29.713 30.300 -0.465 0.000 0.858 17 R HN 0.700 nan 8.270 nan 0.000 0.435 18 Q N -0.225 119.517 119.800 -0.098 0.000 1.975 18 Q HA -0.193 4.147 4.340 -0.000 0.000 0.205 18 Q C 2.067 178.075 176.000 0.013 0.000 0.990 18 Q CA 2.286 58.068 55.803 -0.035 0.000 0.845 18 Q CB -0.237 28.471 28.738 -0.050 0.000 0.913 18 Q HN 0.484 nan 8.270 nan 0.000 0.420 19 A N 0.209 123.038 122.820 0.015 0.000 1.940 19 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 19 A C 2.218 179.862 177.584 0.100 0.000 1.176 19 A CA 1.772 53.833 52.037 0.040 0.000 0.631 19 A CB -1.367 17.650 19.000 0.029 0.000 0.814 19 A HN 0.610 nan 8.150 nan 0.000 0.446 20 G N -0.712 108.213 108.800 0.207 0.000 2.442 20 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.219 20 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.219 20 G C 1.425 176.465 174.900 0.232 0.000 1.141 20 G CA 1.087 46.391 45.100 0.340 0.000 0.763 20 G HN 0.667 nan 8.290 nan 0.000 0.554 21 E N -0.334 119.976 120.200 0.183 0.000 2.077 21 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 21 E C 2.771 179.422 176.600 0.086 0.000 0.989 21 E CA 0.923 57.394 56.400 0.119 0.000 0.800 21 E CB -0.053 29.693 29.700 0.077 0.000 0.746 21 E HN 0.316 nan 8.360 nan 0.000 0.452 22 V N 0.551 120.506 119.914 0.070 0.000 2.295 22 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 22 V C 2.321 178.463 176.094 0.081 0.000 1.049 22 V CA 1.427 63.761 62.300 0.057 0.000 1.024 22 V CB -0.500 31.341 31.823 0.031 0.000 0.648 22 V HN 0.148 nan 8.190 nan 0.000 0.447 23 V N -1.115 118.844 119.914 0.076 0.000 2.255 23 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 23 V C 2.415 178.640 176.094 0.218 0.000 1.051 23 V CA 2.424 64.784 62.300 0.099 0.000 1.018 23 V CB -0.708 31.126 31.823 0.019 0.000 0.641 23 V HN 0.651 nan 8.190 nan 0.000 0.445 24 c N -0.672 118.013 118.600 0.141 0.000 2.500 24 c HA -0.011 4.559 4.570 -0.000 0.000 0.273 24 c C 2.565 176.705 174.090 0.084 0.000 1.428 24 c CA 0.421 56.818 56.329 0.112 0.000 1.766 24 c CB -1.039 41.509 42.510 0.062 0.000 1.817 24 c HN 0.599 nan 8.230 nan 0.000 0.543 25 E N 0.615 120.866 120.200 0.087 0.000 2.190 25 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 25 E C 2.262 178.902 176.600 0.067 0.000 0.978 25 E CA 0.783 57.219 56.400 0.060 0.000 0.839 25 E CB 0.018 29.748 29.700 0.050 0.000 0.787 25 E HN 0.608 nan 8.360 nan 0.000 0.473 26 A N 1.304 124.199 122.820 0.125 0.000 1.969 26 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 26 A C 2.073 179.693 177.584 0.060 0.000 1.169 26 A CA 0.576 52.705 52.037 0.154 0.000 0.635 26 A CB -0.442 18.736 19.000 0.297 0.000 0.810 26 A HN 0.348 nan 8.150 nan 0.000 0.445 27 I N -0.081 120.518 120.570 0.050 0.000 2.756 27 I HA -0.181 3.989 4.170 -0.000 0.000 0.262 27 I C 1.693 177.695 176.117 -0.191 0.000 1.225 27 I CA 1.495 62.651 61.300 -0.241 0.000 1.472 27 I CB -0.035 37.916 38.000 -0.081 0.000 1.094 27 I HN 0.442 nan 8.210 nan 0.000 0.454 28 K N -0.368 119.980 120.400 -0.087 0.000 2.410 28 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 28 K C -0.106 176.453 176.600 -0.068 0.000 1.023 28 K CA -0.170 56.072 56.287 -0.075 0.000 1.149 28 K CB -0.175 32.299 32.500 -0.043 0.000 0.859 28 K HN 0.337 nan 8.250 nan 0.000 0.514 29 N N 1.751 120.406 118.700 -0.076 0.000 2.457 29 N HA 0.068 4.808 4.740 -0.000 0.000 0.290 29 N C -1.291 174.171 175.510 -0.080 0.000 1.232 29 N CA -1.105 51.911 53.050 -0.056 0.000 0.852 29 N CB 1.283 39.757 38.487 -0.022 0.000 1.313 29 N HN 0.196 nan 8.380 nan 0.000 0.522 30 E N 0.772 120.938 120.200 -0.056 0.000 2.392 30 E HA 0.177 4.527 4.350 -0.000 0.000 0.264 30 E C -1.010 175.561 176.600 -0.048 0.000 1.024 30 E CA 0.179 56.544 56.400 -0.060 0.000 0.903 30 E CB 0.601 30.277 29.700 -0.040 0.000 0.963 30 E HN 0.322 nan 8.360 nan 0.000 0.432 31 M N 2.775 122.340 119.600 -0.059 0.000 2.436 31 M HA 0.201 4.681 4.480 -0.000 0.000 0.331 31 M C -0.598 175.695 176.300 -0.013 0.000 1.135 31 M CA -0.691 54.597 55.300 -0.021 0.000 0.987 31 M CB 1.835 34.420 32.600 -0.025 0.000 1.687 31 M HN 0.580 nan 8.290 nan 0.000 0.445 32 N N 1.150 119.855 118.700 0.008 0.000 2.408 32 N HA 0.442 5.182 4.740 -0.000 0.000 0.257 32 N C -1.366 174.156 175.510 0.021 0.000 1.064 32 N CA -0.764 52.291 53.050 0.008 0.000 0.952 32 N CB 0.729 39.221 38.487 0.008 0.000 1.093 32 N HN 0.376 nan 8.380 nan 0.000 0.490 33 V N 3.250 123.172 119.914 0.012 0.000 2.465 33 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 33 V C 0.267 176.374 176.094 0.022 0.000 1.045 33 V CA -0.330 61.984 62.300 0.024 0.000 0.938 33 V CB 0.718 32.547 31.823 0.010 0.000 0.986 33 V HN 0.778 nan 8.190 nan 0.000 0.467 34 M N 4.980 124.597 119.600 0.028 0.000 2.662 34 M HA 0.620 5.100 4.480 -0.000 0.000 0.310 34 M C -0.892 175.423 176.300 0.025 0.000 1.204 34 M CA -0.382 54.931 55.300 0.021 0.000 0.891 34 M CB 2.180 34.789 32.600 0.014 0.000 1.732 34 M HN 0.371 nan 8.290 nan 0.000 0.467 35 L N 1.162 122.397 121.223 0.021 0.000 2.334 35 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 35 L C 0.442 177.323 176.870 0.019 0.000 1.036 35 L CA -0.722 54.133 54.840 0.025 0.000 0.807 35 L CB 1.190 43.263 42.059 0.024 0.000 1.231 35 L HN 0.755 nan 8.230 nan 0.000 0.438 36 K N 0.679 121.093 120.400 0.023 0.000 3.216 36 K HA 0.128 4.448 4.320 -0.000 0.000 0.207 36 K C 1.498 178.112 176.600 0.023 0.000 1.115 36 K CA 0.766 57.064 56.287 0.018 0.000 1.370 36 K CB -0.207 32.302 32.500 0.016 0.000 1.892 36 K HN 0.662 nan 8.250 nan 0.000 0.473 37 S N 0.470 116.189 115.700 0.032 0.000 2.548 37 S HA 0.055 4.525 4.470 -0.000 0.000 0.215 37 S C 0.624 175.244 174.600 0.033 0.000 0.976 37 S CA -0.093 58.127 58.200 0.034 0.000 0.908 37 S CB -0.076 63.150 63.200 0.043 0.000 0.781 37 S HN 0.388 nan 8.310 nan 0.000 0.519 38 S N 0.026 115.746 115.700 0.034 0.000 2.611 38 S HA 0.544 5.014 4.470 -0.000 0.000 0.268 38 S C -3.175 171.445 174.600 0.033 0.000 1.156 38 S CA -0.999 57.221 58.200 0.032 0.000 0.817 38 S CB 0.910 64.132 63.200 0.036 0.000 1.122 38 S HN -0.038 nan 8.310 nan 0.000 0.466 39 P HA 0.126 nan 4.420 nan 0.000 0.242 39 P C 1.015 178.338 177.300 0.039 0.000 1.197 39 P CA 0.675 63.794 63.100 0.031 0.000 0.765 39 P CB -0.169 31.547 31.700 0.026 0.000 0.936 40 V N -5.206 114.733 119.914 0.041 0.000 3.380 40 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 40 V C 0.143 176.271 176.094 0.057 0.000 1.434 40 V CA -0.141 62.187 62.300 0.047 0.000 1.075 40 V CB -0.344 31.500 31.823 0.035 0.000 0.954 40 V HN -0.168 nan 8.190 nan 0.000 0.444 41 D N 2.026 122.459 120.400 0.056 0.000 2.485 41 D HA 0.470 5.110 4.640 -0.000 0.000 0.221 41 D C -0.232 176.103 176.300 0.058 0.000 1.112 41 D CA -0.076 53.962 54.000 0.063 0.000 0.911 41 D CB 0.347 41.184 40.800 0.061 0.000 1.019 41 D HN 0.469 nan 8.370 nan 0.000 0.516 42 L N 2.194 123.458 121.223 0.068 0.000 2.360 42 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 42 L C -0.079 176.825 176.870 0.057 0.000 1.057 42 L CA -1.157 53.722 54.840 0.067 0.000 0.803 42 L CB 1.842 43.955 42.059 0.090 0.000 1.207 42 L HN 0.046 nan 8.230 nan 0.000 0.445 43 V N 0.629 120.571 119.914 0.048 0.000 3.012 43 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 43 V C -0.388 175.734 176.094 0.048 0.000 1.166 43 V CA -0.052 62.267 62.300 0.032 0.000 0.974 43 V CB 2.720 34.543 31.823 0.000 0.000 1.040 43 V HN 1.001 nan 8.190 nan 0.000 0.428 44 T N 2.287 116.873 114.554 0.052 0.000 2.883 44 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 44 T C 1.106 175.827 174.700 0.035 0.000 1.041 44 T CA 0.018 62.164 62.100 0.077 0.000 1.007 44 T CB 1.649 70.635 68.868 0.195 0.000 1.220 44 T HN 1.382 nan 8.240 nan 0.000 0.552 45 A N 0.380 123.227 122.820 0.045 0.000 1.972 45 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 45 A C 2.269 179.855 177.584 0.004 0.000 1.169 45 A CA 2.120 54.169 52.037 0.020 0.000 0.635 45 A CB -1.746 17.270 19.000 0.026 0.000 0.810 45 A HN 0.909 nan 8.150 nan 0.000 0.446 46 T N 0.361 114.928 114.554 0.022 0.000 2.777 46 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 46 T C 1.383 176.007 174.700 -0.126 0.000 1.040 46 T CA 1.611 63.687 62.100 -0.040 0.000 1.141 46 T CB -0.515 68.335 68.868 -0.031 0.000 0.868 46 T HN 0.596 nan 8.240 nan 0.000 0.444 47 D N 1.414 121.719 120.400 -0.159 0.000 2.116 47 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 47 D C 2.402 178.633 176.300 -0.115 0.000 0.998 47 D CA 1.267 55.172 54.000 -0.159 0.000 0.836 47 D CB -0.179 40.544 40.800 -0.129 0.000 0.951 47 D HN 0.465 nan 8.370 nan 0.000 0.449 48 Q N -0.078 119.670 119.800 -0.087 0.000 2.083 48 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 48 Q C 2.063 178.020 176.000 -0.072 0.000 0.969 48 Q CA 0.832 56.587 55.803 -0.080 0.000 0.838 48 Q CB 0.001 28.703 28.738 -0.062 0.000 0.900 48 Q HN 0.111 nan 8.270 nan 0.000 0.436 49 K N 0.380 120.746 120.400 -0.057 0.000 2.020 49 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 49 K C 1.904 178.470 176.600 -0.056 0.000 1.050 49 K CA 1.402 57.660 56.287 -0.047 0.000 0.929 49 K CB -0.132 32.350 32.500 -0.030 0.000 0.714 49 K HN -0.003 nan 8.250 nan 0.000 0.443 50 V N 0.882 120.757 119.914 -0.065 0.000 2.427 50 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 50 V C 2.237 178.292 176.094 -0.065 0.000 1.051 50 V CA 2.005 64.269 62.300 -0.061 0.000 1.048 50 V CB -0.400 31.381 31.823 -0.069 0.000 0.666 50 V HN 0.436 nan 8.190 nan 0.000 0.456 51 E N 0.153 120.305 120.200 -0.080 0.000 2.106 51 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 51 E C 2.199 178.739 176.600 -0.100 0.000 0.984 51 E CA 1.136 57.485 56.400 -0.085 0.000 0.806 51 E CB 0.034 29.669 29.700 -0.107 0.000 0.750 51 E HN 0.403 nan 8.360 nan 0.000 0.458 52 K N 1.119 121.461 120.400 -0.097 0.000 2.002 52 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 52 K C 2.110 178.647 176.600 -0.104 0.000 1.048 52 K CA 1.890 58.114 56.287 -0.105 0.000 0.930 52 K CB -0.509 31.941 32.500 -0.083 0.000 0.714 52 K HN 0.196 nan 8.250 nan 0.000 0.438 53 M N 0.038 119.590 119.600 -0.080 0.000 2.073 53 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 53 M C 1.841 178.088 176.300 -0.088 0.000 1.070 53 M CA 1.889 57.146 55.300 -0.072 0.000 1.103 53 M CB -0.288 32.281 32.600 -0.053 0.000 1.321 53 M HN 0.243 nan 8.290 nan 0.000 0.405 54 L N 0.178 121.348 121.223 -0.087 0.000 2.046 54 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 54 L C 2.467 179.256 176.870 -0.134 0.000 1.077 54 L CA 1.350 56.137 54.840 -0.089 0.000 0.747 54 L CB -0.534 41.501 42.059 -0.040 0.000 0.896 54 L HN 0.430 nan 8.230 nan 0.000 0.432 55 I N -1.354 119.095 120.570 -0.201 0.000 2.500 55 I HA -0.203 3.967 4.170 -0.000 0.000 0.252 55 I C 2.545 178.417 176.117 -0.409 0.000 1.142 55 I CA 0.636 61.671 61.300 -0.442 0.000 1.451 55 I CB -0.063 37.611 38.000 -0.543 0.000 1.093 55 I HN 0.141 nan 8.210 nan 0.000 0.430 56 S N 0.470 116.031 115.700 -0.232 0.000 2.356 56 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 56 S C 2.202 176.753 174.600 -0.080 0.000 1.032 56 S CA 1.854 59.965 58.200 -0.148 0.000 1.005 56 S CB -0.193 62.947 63.200 -0.100 0.000 0.867 56 S HN 0.394 nan 8.310 nan 0.000 0.449 57 S N 1.505 117.172 115.700 -0.056 0.000 2.382 57 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 57 S C 1.796 176.475 174.600 0.132 0.000 1.027 57 S CA 0.949 59.167 58.200 0.030 0.000 0.991 57 S CB -0.401 62.797 63.200 -0.003 0.000 0.823 57 S HN 0.396 nan 8.310 nan 0.000 0.469 58 I N 2.090 122.695 120.570 0.059 0.000 2.163 58 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 58 I C 2.485 178.774 176.117 0.286 0.000 1.081 58 I CA 1.393 62.791 61.300 0.162 0.000 1.353 58 I CB -0.322 37.609 38.000 -0.114 0.000 1.054 58 I HN 0.324 nan 8.210 nan 0.000 0.407 59 K N 1.108 121.650 120.400 0.236 0.000 2.439 59 K HA -0.124 4.196 4.320 -0.000 0.000 0.197 59 K C 1.748 178.408 176.600 0.100 0.000 1.041 59 K CA 1.029 57.479 56.287 0.271 0.000 0.970 59 K CB -0.140 32.476 32.500 0.193 0.000 0.773 59 K HN 0.326 nan 8.250 nan 0.000 0.479 60 E N 1.396 121.619 120.200 0.039 0.000 2.077 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 60 E C 1.788 178.339 176.600 -0.081 0.000 0.989 60 E CA 1.212 57.604 56.400 -0.013 0.000 0.800 60 E CB 0.175 29.870 29.700 -0.008 0.000 0.746 60 E HN 0.357 nan 8.360 nan 0.000 0.452 61 K N -1.094 119.225 120.400 -0.135 0.000 2.323 61 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 61 K C -0.326 175.866 176.600 -0.680 0.000 1.043 61 K CA 0.342 56.342 56.287 -0.479 0.000 0.997 61 K CB 0.457 32.502 32.500 -0.759 0.000 0.807 61 K HN 0.027 nan 8.250 nan 0.000 0.497 62 Y N -0.309 119.986 120.300 -0.008 0.000 2.584 62 Y HA 0.285 4.835 4.550 0.000 0.000 0.358 62 Y C -2.294 173.589 175.900 -0.028 0.000 1.028 62 Y CA -2.362 55.672 58.100 -0.109 0.000 1.148 62 Y CB 1.418 39.774 38.460 -0.173 0.000 1.126 62 Y HN 0.054 nan 8.280 nan 0.000 0.658 63 P HA -0.176 nan 4.420 nan 0.000 0.218 63 P C 1.500 178.908 177.300 0.182 0.000 1.148 63 P CA 1.962 65.142 63.100 0.133 0.000 0.822 63 P CB 0.330 32.071 31.700 0.067 0.000 0.784 64 S N -2.887 112.912 115.700 0.164 0.000 2.489 64 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 64 S C 0.805 175.599 174.600 0.324 0.000 0.995 64 S CA 0.168 58.497 58.200 0.215 0.000 0.934 64 S CB -1.275 62.052 63.200 0.212 0.000 0.771 64 S HN 0.296 nan 8.310 nan 0.000 0.522 65 H N 1.258 120.471 119.070 0.237 0.000 2.615 65 H HA 0.396 4.952 4.556 0.000 0.000 0.363 65 H C 0.068 175.389 175.328 -0.012 0.000 1.148 65 H CA -0.438 55.697 56.048 0.145 0.000 1.401 65 H CB 0.740 30.678 29.762 0.293 0.000 1.461 65 H HN 0.177 nan 8.280 nan 0.000 0.588 66 S N 1.225 116.917 115.700 -0.014 0.000 2.693 66 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 66 S C -0.923 173.471 174.600 -0.342 0.000 1.192 66 S CA -0.566 57.601 58.200 -0.055 0.000 0.994 66 S CB 0.626 63.815 63.200 -0.018 0.000 1.012 66 S HN 0.327 nan 8.310 nan 0.000 0.550 67 F N 0.653 120.707 119.950 0.174 0.000 2.581 67 F HA 0.562 5.089 4.527 -0.000 0.000 0.311 67 F C -0.453 175.415 175.800 0.113 0.000 1.113 67 F CA -0.584 57.521 58.000 0.175 0.000 0.935 67 F CB 1.195 40.273 39.000 0.129 0.000 1.232 67 F HN 0.258 nan 8.300 nan 0.000 0.445 68 I N 2.279 123.015 120.570 0.276 0.000 2.447 68 I HA 0.722 4.892 4.170 -0.000 0.000 0.287 68 I C -0.104 176.126 176.117 0.190 0.000 1.023 68 I CA -0.513 60.914 61.300 0.213 0.000 1.083 68 I CB 1.984 40.109 38.000 0.209 0.000 1.245 68 I HN 0.718 nan 8.210 nan 0.000 0.434 69 G N 3.396 112.223 108.800 0.045 0.000 2.612 69 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 69 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 69 G C 0.089 174.672 174.900 -0.528 0.000 1.336 69 G CA -0.338 44.682 45.100 -0.134 0.000 0.953 69 G HN 0.701 nan 8.290 nan 0.000 0.482 70 E N 0.054 119.693 120.200 -0.935 0.000 2.038 70 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 70 E C 1.683 177.854 176.600 -0.715 0.000 1.000 70 E CA 1.472 56.989 56.400 -1.471 0.000 0.803 70 E CB 0.153 29.034 29.700 -1.365 0.000 0.750 70 E HN 0.449 nan 8.360 nan 0.000 0.448 71 E N 0.260 120.203 120.200 -0.428 0.000 2.208 71 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 71 E C 2.194 178.673 176.600 -0.201 0.000 0.988 71 E CA 0.634 56.878 56.400 -0.259 0.000 0.828 71 E CB -0.123 29.467 29.700 -0.183 0.000 0.763 71 E HN 0.155 nan 8.360 nan 0.000 0.478 72 S N 0.803 116.383 115.700 -0.200 0.000 2.368 72 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 72 S C 2.248 176.780 174.600 -0.114 0.000 1.030 72 S CA 1.063 59.184 58.200 -0.130 0.000 0.999 72 S CB -0.256 62.886 63.200 -0.095 0.000 0.844 72 S HN 0.070 nan 8.310 nan 0.000 0.459 73 V N 2.015 121.828 119.914 -0.169 0.000 2.407 73 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 73 V C 2.557 178.599 176.094 -0.086 0.000 1.055 73 V CA 1.584 63.820 62.300 -0.106 0.000 1.049 73 V CB -1.131 30.614 31.823 -0.129 0.000 0.662 73 V HN 0.555 nan 8.190 nan 0.000 0.455 74 A N -0.433 122.305 122.820 -0.136 0.000 2.121 74 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 74 A C 2.061 179.609 177.584 -0.059 0.000 1.154 74 A CA 1.448 53.433 52.037 -0.087 0.000 0.679 74 A CB -0.328 18.607 19.000 -0.108 0.000 0.795 74 A HN 0.576 nan 8.150 nan 0.000 0.458 75 A N -2.288 120.494 122.820 -0.065 0.000 2.387 75 A HA 0.485 4.805 4.320 -0.000 0.000 0.234 75 A C 1.451 179.018 177.584 -0.029 0.000 1.253 75 A CA 0.994 53.004 52.037 -0.045 0.000 0.894 75 A CB -0.331 18.637 19.000 -0.054 0.000 0.963 75 A HN 1.637 nan 8.150 nan 0.000 0.508 76 G N -0.807 107.980 108.800 -0.023 0.000 2.229 76 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.189 76 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.189 76 G C -0.151 174.751 174.900 0.004 0.000 1.000 76 G CA -0.068 45.029 45.100 -0.005 0.000 0.663 76 G HN 0.370 nan 8.290 nan 0.000 0.493 77 E N 1.018 121.216 120.200 -0.002 0.000 2.390 77 E HA 0.405 4.755 4.350 -0.000 0.000 0.261 77 E C 0.259 176.879 176.600 0.034 0.000 1.076 77 E CA 0.199 56.609 56.400 0.016 0.000 0.905 77 E CB 0.867 30.575 29.700 0.012 0.000 0.984 77 E HN 0.445 nan 8.360 nan 0.000 0.427 78 K N 0.427 120.857 120.400 0.051 0.000 2.164 78 K HA 0.297 4.617 4.320 -0.000 0.000 0.258 78 K C -0.337 176.317 176.600 0.090 0.000 0.951 78 K CA -0.536 55.791 56.287 0.066 0.000 0.844 78 K CB 1.260 33.792 32.500 0.052 0.000 1.099 78 K HN 0.325 nan 8.250 nan 0.000 0.435 79 S N 2.156 117.927 115.700 0.118 0.000 3.548 79 S HA 0.170 4.640 4.470 -0.000 0.000 0.195 79 S C -0.114 174.538 174.600 0.087 0.000 1.432 79 S CA -0.666 57.622 58.200 0.147 0.000 1.087 79 S CB -0.770 62.582 63.200 0.254 0.000 1.337 79 S HN 0.446 nan 8.310 nan 0.000 0.505 80 I N 2.160 122.765 120.570 0.059 0.000 2.336 80 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 80 I C -0.754 175.368 176.117 0.008 0.000 0.991 80 I CA -1.321 59.994 61.300 0.026 0.000 1.227 80 I CB 1.170 39.182 38.000 0.019 0.000 1.366 80 I HN 0.384 nan 8.210 nan 0.000 0.466 81 L N 8.676 129.887 121.223 -0.020 0.000 2.257 81 L HA 0.563 4.903 4.340 -0.000 0.000 0.290 81 L C 0.346 177.177 176.870 -0.065 0.000 1.044 81 L CA 0.219 55.027 54.840 -0.053 0.000 0.810 81 L CB 0.812 42.825 42.059 -0.077 0.000 1.193 81 L HN 0.870 nan 8.230 nan 0.000 0.425 82 T N -0.269 114.241 114.554 -0.073 0.000 2.892 82 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 82 T C 0.604 175.237 174.700 -0.112 0.000 1.004 82 T CA -0.452 61.604 62.100 -0.072 0.000 0.950 82 T CB 0.767 69.608 68.868 -0.045 0.000 1.309 82 T HN 0.499 nan 8.240 nan 0.000 0.592 83 D N 0.062 120.405 120.400 -0.095 0.000 2.323 83 D HA 0.121 4.761 4.640 -0.000 0.000 0.209 83 D C 0.611 176.822 176.300 -0.150 0.000 0.973 83 D CA 0.293 54.224 54.000 -0.116 0.000 0.874 83 D CB -0.537 40.222 40.800 -0.069 0.000 0.930 83 D HN 0.478 nan 8.370 nan 0.000 0.521 84 N N 1.101 119.726 118.700 -0.125 0.000 2.345 84 N HA -0.007 4.733 4.740 -0.000 0.000 0.243 84 N C -2.592 172.729 175.510 -0.315 0.000 1.246 84 N CA -0.881 52.089 53.050 -0.133 0.000 0.863 84 N CB 0.542 38.991 38.487 -0.063 0.000 1.096 84 N HN -0.150 nan 8.380 nan 0.000 0.446 85 P HA 0.022 nan 4.420 nan 0.000 0.260 85 P C -1.123 175.728 177.300 -0.748 0.000 1.185 85 P CA 0.558 63.131 63.100 -0.877 0.000 0.763 85 P CB 0.382 31.518 31.700 -0.939 0.000 0.776 86 T N 3.942 117.947 114.554 -0.915 0.000 2.879 86 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 86 T C -1.049 173.312 174.700 -0.565 0.000 0.993 86 T CA -0.361 61.418 62.100 -0.535 0.000 0.975 86 T CB 0.496 69.159 68.868 -0.342 0.000 0.981 86 T HN 0.169 nan 8.240 nan 0.000 0.439 87 W N 3.484 124.582 121.300 -0.337 0.000 2.331 87 W HA 0.589 5.249 4.660 -0.000 0.000 0.306 87 W C -0.185 176.336 176.519 0.004 0.000 1.162 87 W CA -0.913 56.375 57.345 -0.093 0.000 1.232 87 W CB 0.056 29.530 29.460 0.024 0.000 1.235 87 W HN 0.424 nan 8.180 nan 0.000 0.479 88 I N 5.581 126.257 120.570 0.177 0.000 2.330 88 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 88 I C -0.217 176.052 176.117 0.253 0.000 1.001 88 I CA -0.585 60.832 61.300 0.195 0.000 1.193 88 I CB 0.482 38.547 38.000 0.108 0.000 1.345 88 I HN 0.205 nan 8.210 nan 0.000 0.461 89 I N 5.394 126.124 120.570 0.267 0.000 2.466 89 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 89 I C -0.946 175.265 176.117 0.157 0.000 1.026 89 I CA -0.523 60.911 61.300 0.223 0.000 1.078 89 I CB 2.131 40.258 38.000 0.211 0.000 1.249 89 I HN 0.441 nan 8.210 nan 0.000 0.429 90 D N 8.491 128.990 120.400 0.165 0.000 2.425 90 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 90 D C -1.764 174.568 176.300 0.053 0.000 1.080 90 D CA -2.183 51.877 54.000 0.101 0.000 0.836 90 D CB 2.495 43.431 40.800 0.226 0.000 1.125 90 D HN 0.157 nan 8.370 nan 0.000 0.525 91 P HA -0.019 nan 4.420 nan 0.000 0.215 91 P C 0.301 177.570 177.300 -0.052 0.000 1.157 91 P CA 0.842 63.920 63.100 -0.037 0.000 0.863 91 P CB 0.817 32.465 31.700 -0.086 0.000 0.787 92 I N -0.080 120.444 120.570 -0.076 0.000 2.476 92 I HA 0.259 4.429 4.170 -0.000 0.000 0.281 92 I C -0.677 175.443 176.117 0.004 0.000 1.040 92 I CA -0.817 60.431 61.300 -0.088 0.000 1.094 92 I CB 1.750 39.593 38.000 -0.261 0.000 1.219 92 I HN -0.252 nan 8.210 nan 0.000 0.450 93 D N 5.164 125.599 120.400 0.059 0.000 2.316 93 D HA 0.524 5.164 4.640 -0.000 0.000 0.245 93 D C 0.802 177.164 176.300 0.103 0.000 1.171 93 D CA 0.619 54.681 54.000 0.103 0.000 0.856 93 D CB 1.017 41.885 40.800 0.112 0.000 1.090 93 D HN 0.815 nan 8.370 nan 0.000 0.476 94 G N 2.610 111.481 108.800 0.118 0.000 2.237 94 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.153 94 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.153 94 G C 1.101 176.108 174.900 0.179 0.000 1.039 94 G CA 0.176 45.366 45.100 0.149 0.000 0.719 94 G HN 0.522 nan 8.290 nan 0.000 0.491 95 T N 0.475 115.115 114.554 0.145 0.000 2.759 95 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 95 T C 2.595 177.449 174.700 0.257 0.000 1.042 95 T CA 2.267 64.473 62.100 0.177 0.000 1.140 95 T CB -0.234 68.699 68.868 0.109 0.000 0.864 95 T HN 0.476 nan 8.240 nan 0.000 0.455 96 T N 2.275 116.950 114.554 0.201 0.000 2.746 96 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 96 T C 2.047 176.914 174.700 0.277 0.000 1.039 96 T CA 0.990 63.223 62.100 0.222 0.000 1.142 96 T CB -0.390 68.557 68.868 0.132 0.000 0.866 96 T HN 0.291 nan 8.240 nan 0.000 0.444 97 N N 0.918 119.761 118.700 0.238 0.000 2.104 97 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 97 N C 1.430 177.138 175.510 0.329 0.000 1.024 97 N CA 0.859 54.094 53.050 0.308 0.000 0.853 97 N CB -0.604 38.096 38.487 0.354 0.000 1.008 97 N HN 0.374 nan 8.380 nan 0.000 0.424 98 F N 1.431 121.469 119.950 0.147 0.000 2.075 98 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 98 F C 2.138 177.980 175.800 0.070 0.000 1.113 98 F CA 0.984 59.039 58.000 0.093 0.000 1.218 98 F CB -0.558 38.482 39.000 0.066 0.000 0.984 98 F HN -0.191 nan 8.300 nan 0.000 0.472 99 V N 0.118 120.080 119.914 0.081 0.000 2.392 99 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 99 V C 2.250 178.186 176.094 -0.265 0.000 1.059 99 V CA 2.320 64.550 62.300 -0.116 0.000 1.051 99 V CB -0.871 30.950 31.823 -0.005 0.000 0.658 99 V HN 0.471 nan 8.190 nan 0.000 0.455 100 H N -0.609 118.454 119.070 -0.012 0.000 2.563 100 H HA 0.239 4.795 4.556 -0.000 0.000 0.264 100 H C 1.047 176.383 175.328 0.013 0.000 0.957 100 H CA 0.206 56.264 56.048 0.016 0.000 1.173 100 H CB 0.280 30.083 29.762 0.069 0.000 1.420 100 H HN 0.384 nan 8.280 nan 0.000 0.551 101 R N -0.792 119.731 120.500 0.040 0.000 3.776 101 R HA -0.183 4.157 4.340 -0.000 0.000 0.312 101 R C -0.538 175.814 176.300 0.087 0.000 1.181 101 R CA 0.188 56.288 56.100 0.000 0.000 0.836 101 R CB -2.494 27.773 30.300 -0.054 0.000 1.324 101 R HN 0.079 nan 8.270 nan 0.000 0.501 102 F N 3.409 123.387 119.950 0.047 0.000 2.506 102 F HA 0.169 4.696 4.527 0.000 0.000 0.371 102 F C -1.097 174.680 175.800 -0.039 0.000 1.078 102 F CA -2.100 55.926 58.000 0.043 0.000 1.195 102 F CB 0.771 39.840 39.000 0.115 0.000 1.099 102 F HN -0.118 nan 8.300 nan 0.000 0.548 103 P HA 0.003 nan 4.420 nan 0.000 0.258 103 P C -1.067 175.656 177.300 -0.962 0.000 1.559 103 P CA 0.538 63.260 63.100 -0.631 0.000 0.855 103 P CB -0.638 30.626 31.700 -0.726 0.000 1.594 104 F N 0.953 120.948 119.950 0.076 0.000 2.513 104 F HA 0.297 4.824 4.527 -0.000 0.000 0.358 104 F C 0.315 176.194 175.800 0.131 0.000 1.118 104 F CA -1.345 56.714 58.000 0.099 0.000 1.037 104 F CB 1.778 40.863 39.000 0.141 0.000 1.276 104 F HN -0.230 nan 8.300 nan 0.000 0.446 105 V N 0.225 120.238 119.914 0.165 0.000 2.841 105 V HA 1.025 5.145 4.120 -0.000 0.000 0.310 105 V C -1.026 175.114 176.094 0.077 0.000 1.090 105 V CA -0.958 61.431 62.300 0.147 0.000 0.930 105 V CB 1.482 33.409 31.823 0.173 0.000 1.014 105 V HN 0.821 nan 8.190 nan 0.000 0.425 106 A N 3.565 126.430 122.820 0.074 0.000 2.414 106 A HA 0.898 5.218 4.320 -0.000 0.000 0.306 106 A C -0.791 176.837 177.584 0.073 0.000 1.054 106 A CA -0.742 51.333 52.037 0.064 0.000 0.724 106 A CB 2.072 21.120 19.000 0.080 0.000 1.267 106 A HN 1.487 nan 8.150 nan 0.000 0.418 107 V N 1.470 121.450 119.914 0.109 0.000 2.465 107 V HA 0.621 4.741 4.120 -0.000 0.000 0.279 107 V C 0.534 176.728 176.094 0.166 0.000 1.045 107 V CA -0.193 62.187 62.300 0.134 0.000 0.938 107 V CB 1.370 33.302 31.823 0.182 0.000 0.986 107 V HN 0.881 nan 8.190 nan 0.000 0.467 108 S N 5.572 121.364 115.700 0.155 0.000 2.561 108 S HA 0.781 5.251 4.470 -0.000 0.000 0.303 108 S C -0.958 173.761 174.600 0.198 0.000 1.110 108 S CA -0.536 57.766 58.200 0.171 0.000 1.034 108 S CB 0.688 63.979 63.200 0.152 0.000 1.010 108 S HN 0.545 nan 8.310 nan 0.000 0.482 109 I N 3.790 124.494 120.570 0.224 0.000 2.478 109 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 109 I C 0.469 176.714 176.117 0.213 0.000 1.042 109 I CA -0.714 60.748 61.300 0.270 0.000 1.067 109 I CB 2.087 40.315 38.000 0.380 0.000 1.233 109 I HN 0.715 nan 8.210 nan 0.000 0.431 110 G N 4.716 113.593 108.800 0.127 0.000 2.420 110 G HA2 0.657 4.617 3.960 -0.000 0.000 0.331 110 G HA3 0.657 4.617 3.960 -0.000 0.000 0.331 110 G C -1.748 173.013 174.900 -0.232 0.000 1.168 110 G CA -0.399 44.681 45.100 -0.034 0.000 0.936 110 G HN 0.387 nan 8.290 nan 0.000 0.479 111 F N 2.275 121.737 119.950 -0.813 0.000 2.445 111 F HA 0.694 5.221 4.527 0.000 0.000 0.348 111 F C 0.078 175.325 175.800 -0.922 0.000 1.125 111 F CA -1.086 56.187 58.000 -1.212 0.000 0.983 111 F CB 1.532 39.155 39.000 -2.294 0.000 1.198 111 F HN 0.642 nan 8.300 nan 0.000 0.436 112 A N 5.611 127.721 122.820 -1.184 0.000 2.317 112 A HA 0.809 5.129 4.320 -0.000 0.000 0.327 112 A C -1.552 175.340 177.584 -1.154 0.000 1.178 112 A CA -0.607 50.877 52.037 -0.922 0.000 0.817 112 A CB 1.189 19.874 19.000 -0.525 0.000 1.189 112 A HN 0.576 nan 8.150 nan 0.000 0.489 113 V N 2.355 121.742 119.914 -0.878 0.000 2.588 113 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 113 V C 0.223 176.106 176.094 -0.351 0.000 1.042 113 V CA -0.661 61.232 62.300 -0.679 0.000 0.877 113 V CB 1.183 32.582 31.823 -0.706 0.000 0.996 113 V HN 1.096 nan 8.190 nan 0.000 0.425 114 N N 3.193 121.744 118.700 -0.248 0.000 2.721 114 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 114 N C 0.239 175.654 175.510 -0.158 0.000 1.072 114 N CA 0.711 53.671 53.050 -0.150 0.000 0.710 114 N CB -0.959 37.476 38.487 -0.085 0.000 0.993 114 N HN 0.900 nan 8.380 nan 0.000 0.547 115 K N -2.491 117.784 120.400 -0.209 0.000 3.209 115 K HA -0.244 4.076 4.320 -0.000 0.000 0.289 115 K C -0.863 175.637 176.600 -0.166 0.000 1.191 115 K CA 1.154 57.331 56.287 -0.183 0.000 0.851 115 K CB -0.746 31.676 32.500 -0.130 0.000 1.242 115 K HN 0.424 nan 8.250 nan 0.000 0.480 116 K N 0.820 121.101 120.400 -0.199 0.000 2.324 116 K HA 0.352 4.672 4.320 -0.000 0.000 0.253 116 K C 0.013 176.473 176.600 -0.234 0.000 0.932 116 K CA -1.020 55.171 56.287 -0.160 0.000 0.799 116 K CB 1.644 34.080 32.500 -0.106 0.000 1.154 116 K HN -0.094 nan 8.250 nan 0.000 0.425 117 I N 3.517 123.982 120.570 -0.175 0.000 2.587 117 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 117 I C 1.435 177.447 176.117 -0.176 0.000 1.134 117 I CA 0.639 61.812 61.300 -0.212 0.000 1.410 117 I CB 0.282 38.217 38.000 -0.109 0.000 1.392 117 I HN 0.627 nan 8.210 nan 0.000 0.545 118 E N 5.772 125.815 120.200 -0.261 0.000 2.099 118 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 118 E C 0.003 176.660 176.600 0.094 0.000 0.962 118 E CA 0.981 57.327 56.400 -0.091 0.000 0.826 118 E CB 0.312 29.927 29.700 -0.142 0.000 0.788 118 E HN 0.588 nan 8.360 nan 0.000 0.461 119 F N -1.610 118.354 119.950 0.023 0.000 2.643 119 F HA 0.792 5.319 4.527 0.000 0.000 0.314 119 F C -0.171 175.649 175.800 0.034 0.000 1.096 119 F CA -1.347 56.674 58.000 0.034 0.000 0.953 119 F CB 1.381 40.397 39.000 0.026 0.000 1.345 119 F HN -0.132 nan 8.300 nan 0.000 0.468 120 G N 0.481 109.526 108.800 0.408 0.000 2.719 120 G HA2 0.610 4.570 3.960 -0.000 0.000 0.298 120 G HA3 0.610 4.570 3.960 -0.000 0.000 0.298 120 G C -2.483 172.605 174.900 0.312 0.000 1.411 120 G CA -1.042 44.229 45.100 0.285 0.000 0.991 120 G HN 0.775 nan 8.290 nan 0.000 0.509 121 V N 1.384 121.475 119.914 0.296 0.000 2.577 121 V HA 0.622 4.742 4.120 -0.000 0.000 0.303 121 V C -0.582 175.659 176.094 0.245 0.000 1.042 121 V CA -0.746 61.711 62.300 0.261 0.000 0.872 121 V CB 1.763 33.737 31.823 0.251 0.000 0.998 121 V HN 0.620 nan 8.190 nan 0.000 0.423 122 V N 5.131 125.205 119.914 0.267 0.000 2.482 122 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 122 V C -1.393 174.929 176.094 0.380 0.000 1.026 122 V CA -0.679 61.778 62.300 0.261 0.000 0.856 122 V CB 1.854 33.768 31.823 0.151 0.000 1.001 122 V HN 0.770 nan 8.190 nan 0.000 0.424 123 Y N 3.819 124.224 120.300 0.175 0.000 2.417 123 Y HA 0.498 5.048 4.550 0.000 0.000 0.336 123 Y C 0.560 176.554 175.900 0.156 0.000 0.961 123 Y CA -0.767 57.429 58.100 0.159 0.000 1.215 123 Y CB 1.730 40.254 38.460 0.106 0.000 1.120 123 Y HN 0.569 nan 8.280 nan 0.000 0.499 124 S N 5.662 121.276 115.700 -0.144 0.000 2.681 124 S HA 0.151 4.621 4.470 -0.000 0.000 0.313 124 S C 1.234 175.541 174.600 -0.487 0.000 1.137 124 S CA -0.337 57.766 58.200 -0.161 0.000 1.045 124 S CB -0.942 62.323 63.200 0.108 0.000 1.208 124 S HN 0.895 nan 8.310 nan 0.000 0.523 125 c N 3.441 121.692 118.600 -0.580 0.000 2.446 125 c HA 0.056 4.626 4.570 -0.000 0.000 0.279 125 c C 2.144 176.078 174.090 -0.260 0.000 1.366 125 c CA 0.324 56.267 56.329 -0.643 0.000 1.763 125 c CB -1.595 40.725 42.510 -0.317 0.000 1.929 125 c HN 0.618 nan 8.230 nan 0.000 0.509 126 V N 2.067 121.875 119.914 -0.177 0.000 2.548 126 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 126 V C 2.610 178.627 176.094 -0.127 0.000 1.055 126 V CA 2.267 64.484 62.300 -0.137 0.000 1.065 126 V CB -0.790 30.925 31.823 -0.179 0.000 0.681 126 V HN 0.651 nan 8.190 nan 0.000 0.462 127 E N 0.421 120.550 120.200 -0.118 0.000 2.442 127 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 127 E C 1.546 178.127 176.600 -0.032 0.000 1.030 127 E CA 0.554 56.920 56.400 -0.057 0.000 0.869 127 E CB 0.039 29.744 29.700 0.008 0.000 0.857 127 E HN 0.586 nan 8.360 nan 0.000 0.505 128 G N 2.388 111.153 108.800 -0.059 0.000 2.272 128 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 128 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 128 G C -0.285 174.662 174.900 0.078 0.000 1.067 128 G CA 0.233 45.358 45.100 0.041 0.000 0.902 128 G HN 0.119 nan 8.290 nan 0.000 0.500 129 K N -0.513 119.899 120.400 0.020 0.000 2.339 129 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 129 K C -0.096 176.576 176.600 0.119 0.000 0.986 129 K CA -0.904 55.377 56.287 -0.009 0.000 0.866 129 K CB 1.303 33.772 32.500 -0.053 0.000 1.103 129 K HN 0.178 nan 8.250 nan 0.000 0.441 130 M N 4.273 123.940 119.600 0.111 0.000 2.066 130 M HA 0.282 4.762 4.480 -0.000 0.000 0.340 130 M C -1.745 174.580 176.300 0.042 0.000 1.053 130 M CA -0.322 55.113 55.300 0.226 0.000 0.983 130 M CB 0.397 33.089 32.600 0.152 0.000 1.520 130 M HN 0.373 nan 8.290 nan 0.000 0.428 131 Y N 3.142 123.550 120.300 0.180 0.000 2.326 131 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 131 Y C 0.548 176.539 175.900 0.152 0.000 1.023 131 Y CA -0.434 57.753 58.100 0.146 0.000 1.143 131 Y CB 1.253 39.779 38.460 0.110 0.000 1.183 131 Y HN 0.715 nan 8.280 nan 0.000 0.485 132 T N -0.020 114.714 114.554 0.301 0.000 2.906 132 T HA 0.960 5.310 4.350 -0.000 0.000 0.295 132 T C -0.871 173.989 174.700 0.267 0.000 1.061 132 T CA -0.958 61.292 62.100 0.249 0.000 1.000 132 T CB 2.027 71.001 68.868 0.177 0.000 1.103 132 T HN 0.851 nan 8.240 nan 0.000 0.486 133 A N 1.482 124.445 122.820 0.237 0.000 2.566 133 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 133 A C -0.855 176.867 177.584 0.230 0.000 1.059 133 A CA -1.037 51.135 52.037 0.225 0.000 0.691 133 A CB 1.768 20.862 19.000 0.157 0.000 1.282 133 A HN 1.069 nan 8.150 nan 0.000 0.401 134 R N 1.012 121.642 120.500 0.216 0.000 2.621 134 R HA 0.590 4.930 4.340 -0.000 0.000 0.292 134 R C -0.624 175.780 176.300 0.173 0.000 0.969 134 R CA -0.677 55.554 56.100 0.220 0.000 0.887 134 R CB 1.207 31.621 30.300 0.190 0.000 1.180 134 R HN 0.576 nan 8.270 nan 0.000 0.450 135 K N 2.443 122.939 120.400 0.161 0.000 2.473 135 K HA 0.094 4.414 4.320 -0.000 0.000 0.277 135 K C 0.779 177.446 176.600 0.113 0.000 1.052 135 K CA 1.964 58.321 56.287 0.116 0.000 1.114 135 K CB 0.056 32.619 32.500 0.105 0.000 0.869 135 K HN 0.794 nan 8.250 nan 0.000 0.481 136 G N 3.750 112.603 108.800 0.089 0.000 2.179 136 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 136 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 136 G C 0.660 175.617 174.900 0.095 0.000 0.977 136 G CA 0.503 45.652 45.100 0.081 0.000 0.641 136 G HN 0.573 nan 8.290 nan 0.000 0.533 137 K N 0.265 120.739 120.400 0.122 0.000 2.402 137 K HA 0.464 4.784 4.320 -0.000 0.000 0.203 137 K C 1.175 177.914 176.600 0.232 0.000 1.077 137 K CA 0.832 57.215 56.287 0.159 0.000 1.051 137 K CB 1.131 33.725 32.500 0.157 0.000 0.907 137 K HN 1.675 nan 8.250 nan 0.000 0.554 138 G N 1.139 110.032 108.800 0.155 0.000 2.661 138 G HA2 0.039 3.999 3.960 -0.000 0.000 0.685 138 G HA3 0.039 3.999 3.960 -0.000 0.000 0.685 138 G C -1.218 173.688 174.900 0.010 0.000 1.298 138 G CA -0.540 44.589 45.100 0.049 0.000 0.855 138 G HN 0.297 nan 8.290 nan 0.000 0.560 139 A N -0.350 122.285 122.820 -0.307 0.000 2.365 139 A HA 0.984 5.304 4.320 -0.000 0.000 0.318 139 A C -0.948 176.281 177.584 -0.591 0.000 1.091 139 A CA -0.493 51.422 52.037 -0.203 0.000 0.763 139 A CB 1.134 20.081 19.000 -0.087 0.000 1.248 139 A HN 1.517 nan 8.150 nan 0.000 0.442 140 F N 0.121 120.127 119.950 0.094 0.000 2.591 140 F HA 0.537 5.064 4.527 0.000 0.000 0.309 140 F C -0.191 175.636 175.800 0.045 0.000 1.098 140 F CA -0.589 57.447 58.000 0.059 0.000 0.937 140 F CB 2.200 41.221 39.000 0.034 0.000 1.250 140 F HN 0.651 nan 8.300 nan 0.000 0.447 141 C N 3.700 123.065 119.300 0.108 0.000 2.321 141 C HA 0.463 4.923 4.460 -0.000 0.000 0.323 141 C C -0.036 174.918 174.990 -0.060 0.000 1.191 141 C CA -0.669 58.266 59.018 -0.138 0.000 1.455 141 C CB -1.373 26.146 27.740 -0.368 0.000 2.083 141 C HN 0.980 nan 8.230 nan 0.000 0.442 142 N N 4.248 122.923 118.700 -0.042 0.000 2.725 142 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 142 N C 0.978 176.506 175.510 0.030 0.000 1.031 142 N CA 0.903 53.947 53.050 -0.009 0.000 0.720 142 N CB -0.905 37.565 38.487 -0.029 0.000 0.930 142 N HN 1.547 nan 8.380 nan 0.000 0.543 143 G N -0.493 108.350 108.800 0.072 0.000 2.225 143 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 143 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 143 G C -0.079 174.959 174.900 0.229 0.000 0.988 143 G CA 0.637 45.777 45.100 0.067 0.000 0.625 143 G HN 0.551 nan 8.290 nan 0.000 0.527 144 Q N 0.568 120.505 119.800 0.228 0.000 2.257 144 Q HA 0.551 4.891 4.340 -0.000 0.000 0.255 144 Q C 0.191 176.295 176.000 0.174 0.000 0.920 144 Q CA -0.646 55.273 55.803 0.194 0.000 0.927 144 Q CB 0.664 29.450 28.738 0.080 0.000 1.229 144 Q HN 0.296 nan 8.270 nan 0.000 0.433 145 K N 3.857 124.298 120.400 0.068 0.000 2.322 145 K HA 0.230 4.550 4.320 -0.000 0.000 0.283 145 K C -0.853 175.630 176.600 -0.194 0.000 1.042 145 K CA -0.157 55.949 56.287 -0.303 0.000 0.958 145 K CB 0.444 32.808 32.500 -0.228 0.000 0.984 145 K HN 0.582 nan 8.250 nan 0.000 0.473 146 L N 3.381 124.454 121.223 -0.250 0.000 2.343 146 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 146 L C -0.068 176.742 176.870 -0.100 0.000 1.056 146 L CA -0.558 54.220 54.840 -0.103 0.000 0.804 146 L CB 1.436 43.473 42.059 -0.037 0.000 1.203 146 L HN 0.640 nan 8.230 nan 0.000 0.440 147 Q N 1.587 121.358 119.800 -0.049 0.000 2.268 147 Q HA 0.397 4.737 4.340 -0.000 0.000 0.266 147 Q C -0.915 175.073 176.000 -0.020 0.000 1.006 147 Q CA -0.654 55.126 55.803 -0.040 0.000 0.824 147 Q CB 2.852 31.570 28.738 -0.033 0.000 1.306 147 Q HN 0.546 nan 8.270 nan 0.000 0.424 148 V N 1.050 120.952 119.914 -0.021 0.000 3.376 148 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 148 V C 0.554 176.643 176.094 -0.008 0.000 1.100 148 V CA 0.051 62.343 62.300 -0.013 0.000 1.126 148 V CB 0.845 32.658 31.823 -0.017 0.000 1.085 148 V HN 0.872 nan 8.190 nan 0.000 0.480 149 S N 1.103 116.801 115.700 -0.004 0.000 2.617 149 S HA 0.227 4.697 4.470 -0.000 0.000 0.259 149 S C 0.443 175.039 174.600 -0.007 0.000 1.301 149 S CA -0.012 58.187 58.200 -0.002 0.000 0.984 149 S CB 0.842 64.043 63.200 0.002 0.000 0.954 149 S HN 0.821 nan 8.310 nan 0.000 0.572 150 Q N -0.752 119.045 119.800 -0.006 0.000 2.282 150 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 150 Q C -0.223 175.768 176.000 -0.014 0.000 0.878 150 Q CA -0.195 55.603 55.803 -0.009 0.000 0.944 150 Q CB 0.292 29.027 28.738 -0.006 0.000 1.100 150 Q HN 0.662 nan 8.270 nan 0.000 0.509 151 Q N 1.403 121.193 119.800 -0.017 0.000 2.274 151 Q HA -0.078 4.262 4.340 -0.000 0.000 0.280 151 Q C 0.069 176.050 176.000 -0.031 0.000 1.047 151 Q CA 1.079 56.865 55.803 -0.028 0.000 0.907 151 Q CB 0.550 29.265 28.738 -0.037 0.000 1.171 151 Q HN 0.183 nan 8.270 nan 0.000 0.381 152 E N 2.100 122.280 120.200 -0.034 0.000 2.514 152 E HA 0.057 4.407 4.350 -0.000 0.000 0.215 152 E C -0.645 175.930 176.600 -0.042 0.000 0.946 152 E CA -0.064 56.316 56.400 -0.033 0.000 1.038 152 E CB 0.705 30.389 29.700 -0.026 0.000 1.069 152 E HN 0.525 nan 8.360 nan 0.000 0.503 153 D N 1.160 121.528 120.400 -0.052 0.000 2.347 153 D HA 0.067 4.707 4.640 -0.000 0.000 0.235 153 D C 0.695 176.943 176.300 -0.087 0.000 1.149 153 D CA -0.227 53.735 54.000 -0.064 0.000 0.850 153 D CB 1.243 42.005 40.800 -0.065 0.000 1.061 153 D HN -0.023 nan 8.370 nan 0.000 0.487 154 I N 3.465 123.989 120.570 -0.077 0.000 2.454 154 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 154 I C 2.162 178.212 176.117 -0.111 0.000 1.156 154 I CA 1.586 62.836 61.300 -0.083 0.000 1.433 154 I CB -0.007 37.954 38.000 -0.066 0.000 1.082 154 I HN 0.544 nan 8.210 nan 0.000 0.432 155 T N -2.901 111.586 114.554 -0.113 0.000 3.113 155 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 155 T C 1.327 175.878 174.700 -0.249 0.000 1.143 155 T CA 0.725 62.753 62.100 -0.120 0.000 1.090 155 T CB -0.311 68.515 68.868 -0.070 0.000 0.922 155 T HN 0.380 nan 8.240 nan 0.000 0.521 156 K N 1.586 121.766 120.400 -0.367 0.000 2.564 156 K HA 0.248 4.568 4.320 -0.000 0.000 0.205 156 K C 0.240 176.447 176.600 -0.654 0.000 1.053 156 K CA -0.224 55.591 56.287 -0.787 0.000 1.072 156 K CB 0.985 33.270 32.500 -0.358 0.000 0.822 156 K HN 0.450 nan 8.250 nan 0.000 0.497 157 S N 0.443 115.925 115.700 -0.364 0.000 2.651 157 S HA 0.575 5.045 4.470 -0.000 0.000 0.291 157 S C -0.589 173.981 174.600 -0.049 0.000 1.141 157 S CA -0.915 57.192 58.200 -0.156 0.000 1.027 157 S CB 1.489 64.639 63.200 -0.083 0.000 1.043 157 S HN 0.149 nan 8.310 nan 0.000 0.530 158 L N 2.040 123.279 121.223 0.026 0.000 2.356 158 L HA 0.636 4.976 4.340 -0.000 0.000 0.277 158 L C -1.330 175.589 176.870 0.081 0.000 0.996 158 L CA -0.627 54.264 54.840 0.085 0.000 0.822 158 L CB 1.107 43.224 42.059 0.097 0.000 1.256 158 L HN 0.817 nan 8.230 nan 0.000 0.413 159 L N 5.339 126.627 121.223 0.108 0.000 2.330 159 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 159 L C -0.584 176.359 176.870 0.122 0.000 1.013 159 L CA -1.241 53.677 54.840 0.131 0.000 0.816 159 L CB 2.029 44.195 42.059 0.178 0.000 1.287 159 L HN 0.484 nan 8.230 nan 0.000 0.435 160 V N -1.536 118.460 119.914 0.137 0.000 2.680 160 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 160 V C -0.467 175.686 176.094 0.099 0.000 1.052 160 V CA -0.244 62.124 62.300 0.113 0.000 0.908 160 V CB 1.685 33.565 31.823 0.095 0.000 1.001 160 V HN 0.880 nan 8.190 nan 0.000 0.431 161 T N 1.484 116.029 114.554 -0.016 0.000 2.718 161 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 161 T C -1.899 172.729 174.700 -0.120 0.000 1.485 161 T CA -0.391 61.566 62.100 -0.239 0.000 0.997 161 T CB 2.267 70.726 68.868 -0.681 0.000 1.504 161 T HN 0.943 nan 8.240 nan 0.000 0.497 162 E N 1.330 121.435 120.200 -0.158 0.000 2.343 162 E HA 0.414 4.764 4.350 -0.000 0.000 0.270 162 E C 0.159 176.692 176.600 -0.111 0.000 0.895 162 E CA -0.650 55.698 56.400 -0.088 0.000 0.767 162 E CB 2.002 31.687 29.700 -0.025 0.000 1.248 162 E HN 0.389 nan 8.360 nan 0.000 0.440 163 L N 1.130 122.303 121.223 -0.083 0.000 2.291 163 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 163 L C 1.203 178.042 176.870 -0.053 0.000 1.120 163 L CA 1.907 56.705 54.840 -0.069 0.000 0.799 163 L CB -1.002 41.020 42.059 -0.063 0.000 0.925 163 L HN 0.887 nan 8.230 nan 0.000 0.446 164 G N -1.305 107.469 108.800 -0.043 0.000 2.698 164 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 164 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 164 G C 0.477 175.375 174.900 -0.004 0.000 1.345 164 G CA 0.079 45.165 45.100 -0.022 0.000 0.871 164 G HN 0.357 nan 8.290 nan 0.000 0.540 165 S N -1.627 114.082 115.700 0.015 0.000 2.539 165 S HA 0.559 5.029 4.470 -0.000 0.000 0.221 165 S C 1.064 175.680 174.600 0.027 0.000 0.987 165 S CA 1.202 59.422 58.200 0.032 0.000 0.929 165 S CB 0.542 63.782 63.200 0.067 0.000 0.832 165 S HN 1.961 nan 8.310 nan 0.000 0.492 166 S N 1.416 117.125 115.700 0.015 0.000 2.545 166 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 166 S C 0.663 175.266 174.600 0.005 0.000 1.299 166 S CA -0.680 57.527 58.200 0.012 0.000 1.048 166 S CB 0.391 63.593 63.200 0.003 0.000 0.938 166 S HN 0.344 nan 8.310 nan 0.000 0.496 167 R N 2.807 123.311 120.500 0.007 0.000 2.543 167 R HA 0.159 4.499 4.340 -0.000 0.000 0.323 167 R C -0.013 176.289 176.300 0.002 0.000 1.002 167 R CA -0.095 56.007 56.100 0.003 0.000 1.106 167 R CB -0.378 29.925 30.300 0.005 0.000 1.280 167 R HN 0.543 nan 8.270 nan 0.000 0.549 168 T N 4.045 118.601 114.554 0.004 0.000 2.867 168 T HA 0.042 4.392 4.350 -0.000 0.000 0.297 168 T C -1.405 173.295 174.700 -0.001 0.000 0.989 168 T CA -0.721 61.381 62.100 0.002 0.000 1.159 168 T CB 1.242 70.111 68.868 0.003 0.000 0.928 168 T HN 0.077 nan 8.240 nan 0.000 0.538 169 P HA -0.057 nan 4.420 nan 0.000 0.221 169 P C 1.234 178.532 177.300 -0.003 0.000 1.150 169 P CA 0.811 63.909 63.100 -0.003 0.000 0.800 169 P CB 0.411 32.110 31.700 -0.002 0.000 0.787 170 E N -0.277 119.921 120.200 -0.003 0.000 2.072 170 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 170 E C 1.711 178.308 176.600 -0.005 0.000 0.985 170 E CA 1.447 57.845 56.400 -0.003 0.000 0.801 170 E CB -0.183 29.515 29.700 -0.003 0.000 0.750 170 E HN 0.139 nan 8.360 nan 0.000 0.452 171 T N 0.467 115.018 114.554 -0.005 0.000 2.708 171 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 171 T C 1.981 176.677 174.700 -0.008 0.000 1.037 171 T CA 1.259 63.354 62.100 -0.007 0.000 1.146 171 T CB -0.261 68.603 68.868 -0.008 0.000 0.865 171 T HN 0.005 nan 8.240 nan 0.000 0.435 172 V N 1.276 121.185 119.914 -0.008 0.000 2.343 172 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 172 V C 2.637 178.725 176.094 -0.009 0.000 1.051 172 V CA 1.698 63.992 62.300 -0.011 0.000 1.036 172 V CB -0.584 31.233 31.823 -0.011 0.000 0.654 172 V HN 0.324 nan 8.190 nan 0.000 0.451 173 R N -0.992 119.504 120.500 -0.006 0.000 2.120 173 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 173 R C 2.260 178.559 176.300 -0.001 0.000 1.123 173 R CA 1.768 57.865 56.100 -0.004 0.000 0.975 173 R CB -0.220 30.078 30.300 -0.003 0.000 0.866 173 R HN 0.426 nan 8.270 nan 0.000 0.446 174 M N -0.605 118.994 119.600 -0.001 0.000 2.132 174 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 174 M C 1.882 178.188 176.300 0.010 0.000 1.065 174 M CA 1.236 56.538 55.300 0.003 0.000 1.122 174 M CB 0.234 32.834 32.600 -0.000 0.000 1.365 174 M HN -0.018 nan 8.290 nan 0.000 0.411 175 V N 0.260 120.178 119.914 0.006 0.000 2.343 175 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 175 V C 2.170 178.275 176.094 0.017 0.000 1.051 175 V CA 1.765 64.072 62.300 0.011 0.000 1.036 175 V CB -0.691 31.124 31.823 -0.013 0.000 0.654 175 V HN 0.484 nan 8.190 nan 0.000 0.451 176 L N -0.495 120.729 121.223 0.002 0.000 2.131 176 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 176 L C 2.675 179.551 176.870 0.010 0.000 1.087 176 L CA 1.471 56.309 54.840 -0.003 0.000 0.767 176 L CB -0.601 41.449 42.059 -0.016 0.000 0.917 176 L HN 0.340 nan 8.230 nan 0.000 0.441 177 S N 0.220 115.927 115.700 0.012 0.000 2.368 177 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 177 S C 1.901 176.515 174.600 0.023 0.000 1.030 177 S CA 1.531 59.740 58.200 0.015 0.000 0.999 177 S CB -0.189 63.016 63.200 0.008 0.000 0.844 177 S HN 0.422 nan 8.310 nan 0.000 0.459 178 N N 0.999 119.717 118.700 0.030 0.000 2.120 178 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 178 N C 1.802 177.347 175.510 0.058 0.000 1.024 178 N CA 1.246 54.316 53.050 0.033 0.000 0.852 178 N CB -0.471 38.056 38.487 0.066 0.000 1.003 178 N HN 0.460 nan 8.380 nan 0.000 0.424 179 M N 0.799 120.452 119.600 0.089 0.000 2.080 179 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 179 M C 2.102 178.457 176.300 0.093 0.000 1.068 179 M CA 1.467 56.824 55.300 0.095 0.000 1.109 179 M CB -0.328 32.290 32.600 0.030 0.000 1.342 179 M HN 0.220 nan 8.290 nan 0.000 0.405 180 E N 0.366 120.608 120.200 0.069 0.000 2.077 180 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 180 E C 1.830 178.500 176.600 0.116 0.000 0.989 180 E CA 1.399 57.863 56.400 0.106 0.000 0.800 180 E CB 0.126 29.865 29.700 0.065 0.000 0.746 180 E HN 0.435 nan 8.360 nan 0.000 0.452 181 K N 0.189 120.626 120.400 0.062 0.000 2.009 181 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 181 K C 2.292 178.913 176.600 0.034 0.000 1.049 181 K CA 1.492 57.798 56.287 0.031 0.000 0.929 181 K CB -0.159 32.338 32.500 -0.005 0.000 0.714 181 K HN 0.182 nan 8.250 nan 0.000 0.440 182 L N -0.325 120.922 121.223 0.039 0.000 2.027 182 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 182 L C 2.381 179.322 176.870 0.119 0.000 1.074 182 L CA 0.893 55.755 54.840 0.037 0.000 0.745 182 L CB -0.396 41.669 42.059 0.009 0.000 0.898 182 L HN 0.114 nan 8.230 nan 0.000 0.433 183 F N 0.065 120.018 119.950 0.005 0.000 2.202 183 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 183 F C 2.219 178.026 175.800 0.012 0.000 1.082 183 F CA 1.094 59.105 58.000 0.018 0.000 1.313 183 F CB -0.337 38.677 39.000 0.023 0.000 1.024 183 F HN 0.056 nan 8.300 nan 0.000 0.495 184 C N 0.040 119.367 119.300 0.045 0.000 2.673 184 C HA 0.193 4.653 4.460 -0.000 0.000 0.274 184 C C 2.654 177.609 174.990 -0.059 0.000 1.276 184 C CA -0.387 58.602 59.018 -0.048 0.000 1.701 184 C CB -1.840 25.916 27.740 0.027 0.000 1.836 184 C HN 0.433 nan 8.230 nan 0.000 0.596 185 I N 2.291 122.831 120.570 -0.051 0.000 2.208 185 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 185 I C -0.680 175.400 176.117 -0.062 0.000 1.097 185 I CA 1.300 62.570 61.300 -0.050 0.000 1.363 185 I CB -1.168 36.804 38.000 -0.046 0.000 1.051 185 I HN 0.376 nan 8.210 nan 0.000 0.413 186 P HA 0.287 nan 4.420 nan 0.000 0.283 186 P C -0.652 176.595 177.300 -0.089 0.000 1.271 186 P CA -0.133 62.887 63.100 -0.133 0.000 0.841 186 P CB 1.966 33.549 31.700 -0.194 0.000 1.122 187 V N -1.850 118.017 119.914 -0.078 0.000 3.096 187 V HA 0.335 4.455 4.120 -0.000 0.000 0.319 187 V C 1.548 177.675 176.094 0.056 0.000 1.082 187 V CA -0.353 61.937 62.300 -0.017 0.000 1.022 187 V CB 0.490 32.339 31.823 0.043 0.000 1.103 187 V HN 0.590 nan 8.190 nan 0.000 0.455 188 H N 1.189 120.254 119.070 -0.009 0.000 2.423 188 H HA 0.325 4.881 4.556 -0.000 0.000 0.297 188 H C 1.057 176.421 175.328 0.060 0.000 1.075 188 H CA 0.735 56.784 56.048 0.002 0.000 1.342 188 H CB 0.505 30.276 29.762 0.015 0.000 1.395 188 H HN 0.976 nan 8.280 nan 0.000 0.530 189 G N -0.504 108.444 108.800 0.248 0.000 2.356 189 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 189 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 189 G C -1.875 173.168 174.900 0.239 0.000 1.423 189 G CA -0.770 44.498 45.100 0.280 0.000 0.806 189 G HN 0.042 nan 8.290 nan 0.000 0.527 190 I N 0.674 121.359 120.570 0.192 0.000 2.534 190 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 190 I C -0.597 175.550 176.117 0.050 0.000 1.077 190 I CA -0.988 60.379 61.300 0.112 0.000 1.051 190 I CB 2.287 40.332 38.000 0.076 0.000 1.234 190 I HN 0.273 nan 8.210 nan 0.000 0.425 191 R N 3.399 123.922 120.500 0.038 0.000 2.873 191 R HA 0.757 5.097 4.340 -0.000 0.000 0.264 191 R C -1.114 175.178 176.300 -0.013 0.000 1.026 191 R CA -1.030 55.076 56.100 0.009 0.000 1.002 191 R CB 2.146 32.449 30.300 0.005 0.000 1.174 191 R HN 0.524 nan 8.270 nan 0.000 0.488 192 S N 0.232 115.913 115.700 -0.032 0.000 2.720 192 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 192 S C 0.243 174.809 174.600 -0.057 0.000 1.172 192 S CA -0.580 57.590 58.200 -0.049 0.000 1.019 192 S CB 1.924 65.086 63.200 -0.064 0.000 1.049 192 S HN 0.326 nan 8.310 nan 0.000 0.483 193 V N 1.808 121.673 119.914 -0.082 0.000 3.644 193 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 193 V C 1.611 177.724 176.094 0.033 0.000 1.277 193 V CA 1.071 63.317 62.300 -0.091 0.000 1.096 193 V CB 0.222 31.833 31.823 -0.353 0.000 0.828 193 V HN 1.221 nan 8.190 nan 0.000 0.446 194 G N 0.790 109.579 108.800 -0.018 0.000 2.179 194 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 194 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 194 G C 0.437 175.365 174.900 0.046 0.000 0.990 194 G CA 0.368 45.468 45.100 0.001 0.000 0.646 194 G HN 0.824 nan 8.290 nan 0.000 0.517 195 T N -2.055 112.512 114.554 0.022 0.000 3.032 195 T HA 0.766 5.116 4.350 -0.000 0.000 0.312 195 T C 1.282 175.928 174.700 -0.089 0.000 1.078 195 T CA 0.820 62.930 62.100 0.017 0.000 1.028 195 T CB 1.318 70.230 68.868 0.072 0.000 1.091 195 T HN 1.491 nan 8.240 nan 0.000 0.457 196 A N 3.702 126.467 122.820 -0.091 0.000 1.908 196 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 196 A C 2.531 179.899 177.584 -0.360 0.000 1.181 196 A CA 2.174 54.056 52.037 -0.259 0.000 0.627 196 A CB -1.233 17.736 19.000 -0.052 0.000 0.818 196 A HN 1.381 nan 8.150 nan 0.000 0.445 197 A N -0.784 121.934 122.820 -0.170 0.000 1.898 197 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 197 A C 2.221 179.678 177.584 -0.213 0.000 1.181 197 A CA 1.700 53.646 52.037 -0.151 0.000 0.620 197 A CB -0.781 18.197 19.000 -0.036 0.000 0.819 197 A HN 0.377 nan 8.150 nan 0.000 0.442 198 V N 0.801 120.614 119.914 -0.169 0.000 2.379 198 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 198 V C 2.302 178.238 176.094 -0.264 0.000 1.044 198 V CA 1.940 64.132 62.300 -0.179 0.000 1.036 198 V CB -0.999 30.799 31.823 -0.042 0.000 0.664 198 V HN 0.514 nan 8.190 nan 0.000 0.453 199 N N 0.256 118.764 118.700 -0.321 0.000 2.036 199 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 199 N C 1.813 177.070 175.510 -0.422 0.000 1.037 199 N CA 1.931 54.744 53.050 -0.394 0.000 0.855 199 N CB -0.411 37.715 38.487 -0.603 0.000 1.033 199 N HN 0.409 nan 8.380 nan 0.000 0.423 200 M N -0.317 118.961 119.600 -0.536 0.000 2.159 200 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 200 M C 2.239 178.375 176.300 -0.272 0.000 1.063 200 M CA 0.967 56.048 55.300 -0.366 0.000 1.110 200 M CB -0.189 32.212 32.600 -0.331 0.000 1.374 200 M HN 0.173 nan 8.290 nan 0.000 0.411 201 C N 0.246 119.334 119.300 -0.353 0.000 2.419 201 C HA -0.093 4.367 4.460 -0.000 0.000 0.281 201 C C 2.549 177.356 174.990 -0.305 0.000 1.336 201 C CA 0.644 59.371 59.018 -0.485 0.000 1.770 201 C CB -1.099 26.044 27.740 -0.994 0.000 1.929 201 C HN 0.522 nan 8.230 nan 0.000 0.509 202 L N -0.152 120.943 121.223 -0.214 0.000 2.217 202 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 202 L C 2.485 179.319 176.870 -0.061 0.000 1.107 202 L CA 0.832 55.612 54.840 -0.100 0.000 0.783 202 L CB -0.506 41.491 42.059 -0.102 0.000 0.919 202 L HN 0.184 nan 8.230 nan 0.000 0.442 203 V N 0.083 119.950 119.914 -0.078 0.000 2.358 203 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 203 V C 2.747 178.821 176.094 -0.033 0.000 1.047 203 V CA 1.700 63.978 62.300 -0.036 0.000 1.035 203 V CB -0.686 31.125 31.823 -0.020 0.000 0.658 203 V HN 0.462 nan 8.190 nan 0.000 0.452 204 A N 0.739 123.526 122.820 -0.055 0.000 1.933 204 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 204 A C 2.448 180.035 177.584 0.003 0.000 1.175 204 A CA 2.468 54.486 52.037 -0.031 0.000 0.628 204 A CB -0.885 18.091 19.000 -0.041 0.000 0.814 204 A HN 0.642 nan 8.150 nan 0.000 0.444 205 T N -4.622 109.949 114.554 0.028 0.000 3.055 205 T HA 0.352 4.702 4.350 -0.000 0.000 0.265 205 T C 1.489 176.207 174.700 0.030 0.000 1.111 205 T CA 1.276 63.411 62.100 0.058 0.000 1.118 205 T CB -0.027 68.907 68.868 0.109 0.000 0.909 205 T HN 1.724 nan 8.240 nan 0.000 0.501 206 G N -0.059 108.751 108.800 0.015 0.000 2.176 206 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.232 206 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.232 206 G C 1.055 175.966 174.900 0.019 0.000 0.986 206 G CA 0.019 45.127 45.100 0.013 0.000 0.643 206 G HN 0.886 nan 8.290 nan 0.000 0.522 207 G N 0.204 109.017 108.800 0.021 0.000 2.422 207 G HA2 0.469 4.429 3.960 -0.000 0.000 0.218 207 G HA3 0.469 4.429 3.960 -0.000 0.000 0.218 207 G C 0.838 175.751 174.900 0.021 0.000 1.140 207 G CA 1.887 47.001 45.100 0.023 0.000 0.775 207 G HN 1.785 nan 8.290 nan 0.000 0.545 208 A N -0.385 122.443 122.820 0.014 0.000 2.380 208 A HA 0.602 4.922 4.320 -0.000 0.000 0.315 208 A C 0.316 177.915 177.584 0.024 0.000 1.101 208 A CA -0.443 51.609 52.037 0.024 0.000 0.771 208 A CB 1.225 20.238 19.000 0.023 0.000 1.287 208 A HN 0.005 nan 8.150 nan 0.000 0.436 209 D N 0.236 120.655 120.400 0.030 0.000 2.271 209 D HA 0.346 4.986 4.640 -0.000 0.000 0.206 209 D C 0.589 176.908 176.300 0.031 0.000 0.967 209 D CA 1.764 55.776 54.000 0.020 0.000 0.867 209 D CB 0.502 41.305 40.800 0.005 0.000 0.960 209 D HN 0.790 nan 8.370 nan 0.000 0.509 210 A N -0.234 122.623 122.820 0.062 0.000 2.599 210 A HA 0.478 4.798 4.320 -0.000 0.000 0.294 210 A C -2.090 175.598 177.584 0.173 0.000 1.055 210 A CA -0.757 51.335 52.037 0.091 0.000 0.683 210 A CB 1.225 20.262 19.000 0.063 0.000 1.278 210 A HN 0.046 nan 8.150 nan 0.000 0.412 211 Y N 1.299 121.622 120.300 0.039 0.000 2.462 211 Y HA 0.752 5.302 4.550 0.000 0.000 0.346 211 Y C -1.251 174.713 175.900 0.106 0.000 0.976 211 Y CA -1.176 56.942 58.100 0.030 0.000 1.044 211 Y CB 1.704 40.136 38.460 -0.047 0.000 1.230 211 Y HN 1.194 nan 8.280 nan 0.000 0.455 212 Y N 2.236 122.076 120.300 -0.767 0.000 2.562 212 Y HA 0.830 5.380 4.550 -0.000 0.000 0.345 212 Y C -1.541 173.854 175.900 -0.841 0.000 1.045 212 Y CA -1.362 56.310 58.100 -0.713 0.000 1.028 212 Y CB 1.932 40.209 38.460 -0.305 0.000 1.297 212 Y HN 0.789 nan 8.280 nan 0.000 0.463 213 E N 2.682 122.497 120.200 -0.642 0.000 2.388 213 E HA 0.545 4.895 4.350 -0.000 0.000 0.281 213 E C -2.086 174.409 176.600 -0.175 0.000 1.046 213 E CA -0.903 55.222 56.400 -0.458 0.000 0.825 213 E CB 1.895 31.355 29.700 -0.401 0.000 1.243 213 E HN 0.850 nan 8.360 nan 0.000 0.438 214 M N 2.289 121.819 119.600 -0.118 0.000 2.259 214 M HA 0.553 5.033 4.480 -0.000 0.000 0.304 214 M C 0.404 176.644 176.300 -0.100 0.000 1.019 214 M CA -0.007 55.244 55.300 -0.082 0.000 0.922 214 M CB 2.028 34.602 32.600 -0.044 0.000 1.600 214 M HN 0.855 nan 8.290 nan 0.000 0.433 215 G N 1.950 110.667 108.800 -0.139 0.000 2.260 215 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.179 215 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.179 215 G C -0.191 174.545 174.900 -0.274 0.000 1.002 215 G CA -0.137 44.858 45.100 -0.174 0.000 0.677 215 G HN 0.704 nan 8.290 nan 0.000 0.486 216 I N -0.621 119.812 120.570 -0.228 0.000 3.433 216 I HA 0.730 4.900 4.170 -0.000 0.000 0.265 216 I C 0.612 176.408 176.117 -0.536 0.000 1.186 216 I CA -0.943 60.218 61.300 -0.232 0.000 1.008 216 I CB 0.199 38.163 38.000 -0.060 0.000 1.552 216 I HN 0.115 nan 8.210 nan 0.000 0.790 217 H N -0.681 118.159 119.070 -0.383 0.000 2.907 217 H HA 0.263 4.819 4.556 -0.000 0.000 0.361 217 H C 0.726 175.659 175.328 -0.659 0.000 1.194 217 H CA -0.253 55.358 56.048 -0.729 0.000 1.152 217 H CB 1.731 30.581 29.762 -1.520 0.000 1.867 217 H HN 0.972 nan 8.280 nan 0.000 0.561 218 C N -0.653 118.357 119.300 -0.484 0.000 2.411 218 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 218 C C 2.322 177.287 174.990 -0.042 0.000 1.288 218 C CA 0.692 59.601 59.018 -0.182 0.000 1.764 218 C CB -1.872 25.821 27.740 -0.079 0.000 1.974 218 C HN 0.909 nan 8.230 nan 0.000 0.498 219 W N 1.920 123.288 121.300 0.115 0.000 2.467 219 W HA 0.200 4.859 4.660 -0.000 0.000 0.275 219 W C 1.571 178.145 176.519 0.092 0.000 1.239 219 W CA 0.879 58.278 57.345 0.091 0.000 1.266 219 W CB -1.020 28.483 29.460 0.071 0.000 1.112 219 W HN 0.129 nan 8.180 nan 0.000 0.576 220 D N 1.284 121.731 120.400 0.078 0.000 2.178 220 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 220 D C 2.235 178.581 176.300 0.077 0.000 0.974 220 D CA 2.489 56.560 54.000 0.118 0.000 0.841 220 D CB -0.225 40.604 40.800 0.048 0.000 0.953 220 D HN 0.398 nan 8.370 nan 0.000 0.478 221 V N -2.914 117.037 119.914 0.062 0.000 3.604 221 V HA 0.463 4.583 4.120 -0.000 0.000 0.277 221 V C 2.046 178.182 176.094 0.070 0.000 1.399 221 V CA 0.473 62.810 62.300 0.062 0.000 1.034 221 V CB 0.278 32.165 31.823 0.107 0.000 0.824 221 V HN 0.008 nan 8.190 nan 0.000 0.439 222 A N 2.045 124.921 122.820 0.094 0.000 1.908 222 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 222 A C 2.276 179.890 177.584 0.049 0.000 1.181 222 A CA 2.271 54.355 52.037 0.078 0.000 0.627 222 A CB -1.327 17.719 19.000 0.077 0.000 0.818 222 A HN 0.732 nan 8.150 nan 0.000 0.445 223 G N -0.972 107.871 108.800 0.073 0.000 2.402 223 G HA2 0.103 4.063 3.960 -0.000 0.000 0.216 223 G HA3 0.103 4.063 3.960 -0.000 0.000 0.216 223 G C 1.583 176.513 174.900 0.050 0.000 1.162 223 G CA 1.190 46.339 45.100 0.082 0.000 0.777 223 G HN 0.835 nan 8.290 nan 0.000 0.539 224 A N 0.465 123.289 122.820 0.007 0.000 2.132 224 A HA 0.401 4.721 4.320 -0.000 0.000 0.213 224 A C 2.505 180.045 177.584 -0.072 0.000 1.154 224 A CA 1.361 53.370 52.037 -0.047 0.000 0.753 224 A CB -0.445 18.491 19.000 -0.107 0.000 0.826 224 A HN 0.415 nan 8.150 nan 0.000 0.469 225 G N 0.352 109.106 108.800 -0.076 0.000 2.418 225 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 225 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 225 G C 1.474 176.316 174.900 -0.096 0.000 1.158 225 G CA 1.163 46.178 45.100 -0.141 0.000 0.771 225 G HN 0.523 nan 8.290 nan 0.000 0.545 226 I N 0.307 120.854 120.570 -0.037 0.000 2.761 226 I HA 0.071 4.241 4.170 -0.000 0.000 0.261 226 I C 2.343 178.469 176.117 0.014 0.000 1.198 226 I CA 0.418 61.715 61.300 -0.004 0.000 1.482 226 I CB 0.024 38.041 38.000 0.028 0.000 1.100 226 I HN 0.154 nan 8.210 nan 0.000 0.445 227 I N -0.478 120.100 120.570 0.013 0.000 2.315 227 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 227 I C 2.351 178.457 176.117 -0.019 0.000 1.117 227 I CA 0.897 62.209 61.300 0.020 0.000 1.404 227 I CB -0.357 37.658 38.000 0.026 0.000 1.071 227 I HN 0.053 nan 8.210 nan 0.000 0.419 228 V N 1.069 120.952 119.914 -0.052 0.000 2.358 228 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 228 V C 2.720 178.786 176.094 -0.048 0.000 1.047 228 V CA 2.515 64.779 62.300 -0.060 0.000 1.035 228 V CB -1.189 30.585 31.823 -0.082 0.000 0.658 228 V HN 0.612 nan 8.190 nan 0.000 0.452 229 T N -2.171 112.354 114.554 -0.048 0.000 2.777 229 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 229 T C 1.700 176.389 174.700 -0.019 0.000 1.040 229 T CA 1.149 63.228 62.100 -0.035 0.000 1.141 229 T CB -0.283 68.564 68.868 -0.033 0.000 0.868 229 T HN 0.359 nan 8.240 nan 0.000 0.444 230 E N 1.629 121.824 120.200 -0.009 0.000 2.347 230 E HA 0.191 4.541 4.350 -0.000 0.000 0.196 230 E C 2.226 178.803 176.600 -0.038 0.000 1.008 230 E CA 0.842 57.239 56.400 -0.005 0.000 0.852 230 E CB -0.396 29.318 29.700 0.024 0.000 0.783 230 E HN 0.716 nan 8.360 nan 0.000 0.505 231 A N -0.212 122.582 122.820 -0.043 0.000 2.238 231 A HA 0.293 4.613 4.320 -0.000 0.000 0.208 231 A C 1.591 179.150 177.584 -0.042 0.000 1.177 231 A CA 1.046 53.048 52.037 -0.057 0.000 0.804 231 A CB -0.007 18.965 19.000 -0.045 0.000 0.823 231 A HN 0.251 nan 8.150 nan 0.000 0.482 232 G N -2.381 106.400 108.800 -0.032 0.000 2.168 232 G HA2 0.025 3.985 3.960 -0.000 0.000 0.197 232 G HA3 0.025 3.985 3.960 -0.000 0.000 0.197 232 G C 0.673 175.560 174.900 -0.023 0.000 0.997 232 G CA 0.137 45.222 45.100 -0.024 0.000 0.658 232 G HN 1.225 nan 8.290 nan 0.000 0.513 233 G N -1.034 107.748 108.800 -0.028 0.000 2.525 233 G HA2 0.834 4.794 3.960 -0.000 0.000 0.287 233 G HA3 0.834 4.794 3.960 -0.000 0.000 0.287 233 G C 0.109 174.988 174.900 -0.034 0.000 1.350 233 G CA 0.289 45.371 45.100 -0.030 0.000 1.039 233 G HN 1.586 nan 8.290 nan 0.000 0.513 234 V N -2.421 117.470 119.914 -0.039 0.000 2.925 234 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 234 V C -0.496 175.556 176.094 -0.070 0.000 1.104 234 V CA -1.094 61.181 62.300 -0.043 0.000 0.954 234 V CB 1.506 33.314 31.823 -0.025 0.000 1.022 234 V HN 0.600 nan 8.190 nan 0.000 0.427 235 L N 3.970 125.136 121.223 -0.096 0.000 2.334 235 L HA 0.822 5.162 4.340 -0.000 0.000 0.272 235 L C -0.240 176.614 176.870 -0.026 0.000 1.020 235 L CA -0.551 54.188 54.840 -0.168 0.000 0.812 235 L CB 1.958 43.757 42.059 -0.434 0.000 1.264 235 L HN 0.849 nan 8.230 nan 0.000 0.439 236 M N 1.394 121.014 119.600 0.033 0.000 2.490 236 M HA 0.255 4.735 4.480 -0.000 0.000 0.286 236 M C -1.940 174.458 176.300 0.163 0.000 1.185 236 M CA -0.592 54.770 55.300 0.104 0.000 0.912 236 M CB 2.421 35.043 32.600 0.036 0.000 1.744 236 M HN 0.549 nan 8.290 nan 0.000 0.494 237 D N 1.685 122.171 120.400 0.144 0.000 2.357 237 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 237 D C 0.771 177.098 176.300 0.044 0.000 1.153 237 D CA 0.074 54.131 54.000 0.096 0.000 0.918 237 D CB 1.776 42.594 40.800 0.030 0.000 1.181 237 D HN 0.470 nan 8.370 nan 0.000 0.435 238 V N 2.137 122.067 119.914 0.026 0.000 2.913 238 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 238 V C 2.361 178.445 176.094 -0.017 0.000 1.098 238 V CA 2.125 64.425 62.300 -0.001 0.000 1.121 238 V CB -0.828 30.997 31.823 0.003 0.000 0.714 238 V HN 0.758 nan 8.190 nan 0.000 0.487 239 T N -2.520 112.026 114.554 -0.013 0.000 3.007 239 T HA 0.113 4.463 4.350 -0.000 0.000 0.270 239 T C 1.707 176.395 174.700 -0.019 0.000 1.107 239 T CA 1.242 63.330 62.100 -0.020 0.000 1.118 239 T CB 0.155 69.010 68.868 -0.021 0.000 0.889 239 T HN 0.878 nan 8.240 nan 0.000 0.506 240 G N 0.429 109.221 108.800 -0.013 0.000 2.234 240 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.235 240 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.235 240 G C 0.532 175.430 174.900 -0.003 0.000 0.997 240 G CA -0.033 45.060 45.100 -0.012 0.000 0.623 240 G HN 1.017 nan 8.290 nan 0.000 0.514 241 G N 0.857 109.655 108.800 -0.003 0.000 2.588 241 G HA2 0.601 4.561 3.960 -0.000 0.000 0.278 241 G HA3 0.601 4.561 3.960 -0.000 0.000 0.278 241 G C -1.703 173.208 174.900 0.017 0.000 1.307 241 G CA -0.183 44.916 45.100 -0.001 0.000 1.016 241 G HN 0.362 nan 8.290 nan 0.000 0.503 242 P HA 0.133 nan 4.420 nan 0.000 0.271 242 P C -0.411 176.930 177.300 0.070 0.000 1.218 242 P CA -0.463 62.663 63.100 0.043 0.000 0.780 242 P CB 0.734 32.444 31.700 0.017 0.000 0.901 243 F N 2.659 122.591 119.950 -0.030 0.000 2.629 243 F HA 0.104 4.631 4.527 -0.000 0.000 0.369 243 F C 0.283 176.059 175.800 -0.040 0.000 1.125 243 F CA 0.637 58.617 58.000 -0.033 0.000 1.330 243 F CB -0.021 38.962 39.000 -0.028 0.000 1.071 243 F HN 0.213 nan 8.300 nan 0.000 0.595 244 D N 5.946 125.780 120.400 -0.945 0.000 2.575 244 D HA 0.118 4.758 4.640 -0.000 0.000 0.250 244 D C 0.389 176.032 176.300 -1.095 0.000 1.279 244 D CA -0.505 53.031 54.000 -0.773 0.000 0.925 244 D CB 1.284 41.858 40.800 -0.376 0.000 1.261 244 D HN 0.580 nan 8.370 nan 0.000 0.567 245 L N 3.847 124.515 121.223 -0.925 0.000 2.265 245 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 245 L C 1.490 178.160 176.870 -0.333 0.000 1.117 245 L CA 1.524 56.008 54.840 -0.593 0.000 0.782 245 L CB -0.145 41.774 42.059 -0.233 0.000 0.914 245 L HN 0.542 nan 8.230 nan 0.000 0.441 246 M N -1.827 117.595 119.600 -0.296 0.000 2.371 246 M HA 0.172 4.652 4.480 -0.000 0.000 0.246 246 M C 1.906 178.091 176.300 -0.192 0.000 1.103 246 M CA 0.646 55.828 55.300 -0.196 0.000 1.010 246 M CB -0.719 31.800 32.600 -0.136 0.000 1.457 246 M HN 0.454 nan 8.290 nan 0.000 0.486 247 S N -0.099 115.458 115.700 -0.237 0.000 2.558 247 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 247 S C 1.051 175.551 174.600 -0.166 0.000 0.975 247 S CA -0.134 57.955 58.200 -0.184 0.000 0.912 247 S CB 0.072 63.159 63.200 -0.189 0.000 0.776 247 S HN 0.491 nan 8.310 nan 0.000 0.526 248 R N 0.114 120.498 120.500 -0.194 0.000 3.963 248 R HA -0.108 4.232 4.340 -0.000 0.000 0.394 248 R C -0.741 175.477 176.300 -0.138 0.000 1.131 248 R CA 0.924 56.892 56.100 -0.221 0.000 1.059 248 R CB -2.257 27.893 30.300 -0.251 0.000 1.614 248 R HN 0.598 nan 8.270 nan 0.000 0.546 249 R N -0.116 120.341 120.500 -0.072 0.000 2.673 249 R HA 0.729 5.069 4.340 -0.000 0.000 0.281 249 R C -0.929 175.434 176.300 0.106 0.000 0.991 249 R CA -0.761 55.331 56.100 -0.014 0.000 0.896 249 R CB 3.005 33.289 30.300 -0.027 0.000 1.201 249 R HN -0.038 nan 8.270 nan 0.000 0.457 250 V N 4.090 124.057 119.914 0.087 0.000 2.924 250 V HA 0.502 4.622 4.120 -0.000 0.000 0.300 250 V C -1.581 174.518 176.094 0.009 0.000 1.227 250 V CA -0.624 61.761 62.300 0.141 0.000 0.954 250 V CB 2.361 34.291 31.823 0.179 0.000 1.055 250 V HN 0.675 nan 8.190 nan 0.000 0.429 251 I N 5.681 126.265 120.570 0.024 0.000 2.406 251 I HA 0.769 4.939 4.170 -0.000 0.000 0.290 251 I C 0.198 176.303 176.117 -0.021 0.000 0.999 251 I CA -0.569 60.729 61.300 -0.004 0.000 1.124 251 I CB 1.936 39.938 38.000 0.003 0.000 1.289 251 I HN 0.777 nan 8.210 nan 0.000 0.441 252 A N 5.757 128.594 122.820 0.028 0.000 2.328 252 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 252 A C -0.335 177.272 177.584 0.038 0.000 1.347 252 A CA -0.345 51.700 52.037 0.014 0.000 0.842 252 A CB 0.708 19.744 19.000 0.060 0.000 1.148 252 A HN 0.767 nan 8.150 nan 0.000 0.499 253 A N 2.155 124.976 122.820 0.002 0.000 2.387 253 A HA 0.671 4.991 4.320 -0.000 0.000 0.303 253 A C 0.949 178.528 177.584 -0.007 0.000 1.145 253 A CA -0.308 51.733 52.037 0.007 0.000 0.801 253 A CB 0.682 19.680 19.000 -0.002 0.000 1.342 253 A HN 0.852 nan 8.150 nan 0.000 0.440 254 N N 0.140 118.836 118.700 -0.006 0.000 2.270 254 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 254 N C 0.065 175.566 175.510 -0.015 0.000 1.016 254 N CA 1.663 54.706 53.050 -0.011 0.000 0.870 254 N CB -0.590 37.892 38.487 -0.009 0.000 0.979 254 N HN 0.803 nan 8.380 nan 0.000 0.431 255 N N -2.614 116.076 118.700 -0.016 0.000 3.020 255 N HA 0.298 5.038 4.740 -0.000 0.000 0.248 255 N C -0.003 175.496 175.510 -0.018 0.000 1.480 255 N CA -0.922 52.118 53.050 -0.017 0.000 0.874 255 N CB 1.263 39.740 38.487 -0.016 0.000 1.433 255 N HN -0.203 nan 8.380 nan 0.000 0.530 256 R N 0.055 120.545 120.500 -0.017 0.000 2.092 256 R HA 0.262 4.602 4.340 -0.000 0.000 0.231 256 R C 1.275 177.562 176.300 -0.021 0.000 1.119 256 R CA 1.452 57.542 56.100 -0.017 0.000 0.970 256 R CB -0.699 29.593 30.300 -0.014 0.000 0.864 256 R HN 0.771 nan 8.270 nan 0.000 0.440 257 I N -0.207 120.349 120.570 -0.022 0.000 2.226 257 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 257 I C 1.668 177.766 176.117 -0.033 0.000 1.100 257 I CA 0.849 62.133 61.300 -0.026 0.000 1.374 257 I CB -0.241 37.744 38.000 -0.025 0.000 1.057 257 I HN 0.140 nan 8.210 nan 0.000 0.413 258 L N 0.657 121.860 121.223 -0.032 0.000 2.056 258 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 258 L C 2.656 179.500 176.870 -0.043 0.000 1.078 258 L CA 2.051 56.868 54.840 -0.038 0.000 0.749 258 L CB -1.017 41.024 42.059 -0.030 0.000 0.901 258 L HN 0.192 nan 8.230 nan 0.000 0.433 259 A N -0.921 121.879 122.820 -0.034 0.000 1.902 259 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 259 A C 2.210 179.766 177.584 -0.047 0.000 1.181 259 A CA 1.781 53.796 52.037 -0.037 0.000 0.623 259 A CB -0.502 18.483 19.000 -0.024 0.000 0.818 259 A HN 0.514 nan 8.150 nan 0.000 0.443 260 E N -1.126 119.050 120.200 -0.040 0.000 2.150 260 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 260 E C 2.262 178.830 176.600 -0.053 0.000 0.985 260 E CA 1.030 57.405 56.400 -0.041 0.000 0.814 260 E CB -0.105 29.576 29.700 -0.031 0.000 0.752 260 E HN 0.444 nan 8.360 nan 0.000 0.466 261 R N 1.383 121.849 120.500 -0.057 0.000 2.092 261 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 261 R C 1.919 178.164 176.300 -0.093 0.000 1.119 261 R CA 1.118 57.179 56.100 -0.066 0.000 0.970 261 R CB -0.437 29.827 30.300 -0.060 0.000 0.864 261 R HN 0.158 nan 8.270 nan 0.000 0.440 262 I N 0.137 120.638 120.570 -0.116 0.000 2.202 262 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 262 I C 2.296 178.303 176.117 -0.183 0.000 1.091 262 I CA 1.330 62.517 61.300 -0.189 0.000 1.368 262 I CB -0.486 37.374 38.000 -0.233 0.000 1.058 262 I HN 0.272 nan 8.210 nan 0.000 0.410 263 A N 0.946 123.690 122.820 -0.126 0.000 1.917 263 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 263 A C 2.381 179.914 177.584 -0.084 0.000 1.182 263 A CA 2.286 54.266 52.037 -0.095 0.000 0.633 263 A CB -0.669 18.295 19.000 -0.059 0.000 0.819 263 A HN 0.435 nan 8.150 nan 0.000 0.448 264 K N -0.569 119.785 120.400 -0.076 0.000 2.063 264 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 264 K C 1.685 178.243 176.600 -0.070 0.000 1.048 264 K CA 1.716 57.965 56.287 -0.063 0.000 0.928 264 K CB -0.142 32.325 32.500 -0.055 0.000 0.713 264 K HN 0.432 nan 8.250 nan 0.000 0.442 265 E N 0.948 121.093 120.200 -0.093 0.000 2.158 265 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 265 E C 1.197 177.742 176.600 -0.092 0.000 0.982 265 E CA 0.717 57.063 56.400 -0.090 0.000 0.823 265 E CB -0.120 29.517 29.700 -0.105 0.000 0.766 265 E HN 0.557 nan 8.360 nan 0.000 0.468 266 I N -1.152 119.347 120.570 -0.119 0.000 2.577 266 I HA 0.329 4.499 4.170 -0.000 0.000 0.305 266 I C -0.188 175.892 176.117 -0.062 0.000 0.986 266 I CA -0.953 60.285 61.300 -0.103 0.000 1.189 266 I CB 1.340 39.239 38.000 -0.168 0.000 1.355 266 I HN -0.286 nan 8.210 nan 0.000 0.476 267 Q N 3.233 123.011 119.800 -0.037 0.000 2.245 267 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 267 Q C -0.908 175.082 176.000 -0.017 0.000 0.942 267 Q CA -0.981 54.807 55.803 -0.026 0.000 0.896 267 Q CB 2.808 31.534 28.738 -0.019 0.000 1.272 267 Q HN 0.586 nan 8.270 nan 0.000 0.442 268 V N 3.370 123.273 119.914 -0.019 0.000 2.583 268 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 268 V C 0.127 176.211 176.094 -0.016 0.000 1.051 268 V CA -0.163 62.127 62.300 -0.017 0.000 1.010 268 V CB 0.773 32.583 31.823 -0.022 0.000 0.988 268 V HN 0.604 nan 8.190 nan 0.000 0.478 269 I N 7.060 127.620 120.570 -0.017 0.000 2.385 269 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 269 I C -1.956 174.145 176.117 -0.027 0.000 0.988 269 I CA -1.817 59.472 61.300 -0.020 0.000 1.265 269 I CB 1.865 39.853 38.000 -0.020 0.000 1.388 269 I HN 0.490 nan 8.210 nan 0.000 0.480 270 P HA 0.287 nan 4.420 nan 0.000 0.281 270 P C -1.180 176.101 177.300 -0.032 0.000 1.252 270 P CA -0.276 62.808 63.100 -0.027 0.000 0.778 270 P CB 1.208 32.895 31.700 -0.021 0.000 0.895 271 L N 2.009 123.208 121.223 -0.041 0.000 2.409 271 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 271 L C 0.226 177.069 176.870 -0.045 0.000 0.992 271 L CA -0.931 53.878 54.840 -0.051 0.000 0.817 271 L CB 1.804 43.815 42.059 -0.080 0.000 1.350 271 L HN 0.438 nan 8.230 nan 0.000 0.411 272 Q N 2.198 121.977 119.800 -0.035 0.000 2.296 272 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 272 Q C -0.290 175.688 176.000 -0.037 0.000 0.981 272 Q CA -0.319 55.471 55.803 -0.021 0.000 0.905 272 Q CB 0.851 29.593 28.738 0.007 0.000 1.186 272 Q HN 0.449 nan 8.270 nan 0.000 0.399 273 R N 2.346 122.824 120.500 -0.038 0.000 2.707 273 R HA 0.002 4.342 4.340 -0.000 0.000 0.270 273 R C 0.392 176.679 176.300 -0.021 0.000 1.083 273 R CA -0.468 55.600 56.100 -0.053 0.000 1.182 273 R CB 0.454 30.721 30.300 -0.055 0.000 1.084 273 R HN 0.698 nan 8.270 nan 0.000 0.528 274 D N 0.974 121.354 120.400 -0.033 0.000 2.194 274 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 274 D C 0.543 176.866 176.300 0.038 0.000 0.964 274 D CA 1.250 55.262 54.000 0.020 0.000 0.846 274 D CB -0.025 40.760 40.800 -0.025 0.000 0.962 274 D HN 0.540 nan 8.370 nan 0.000 0.490 275 D N 0.149 120.551 120.400 0.003 0.000 2.352 275 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 275 D C -0.111 176.194 176.300 0.009 0.000 1.148 275 D CA 0.028 54.032 54.000 0.008 0.000 0.844 275 D CB -0.333 40.457 40.800 -0.016 0.000 0.933 275 D HN 0.099 nan 8.370 nan 0.000 0.507 276 E N -0.419 119.791 120.200 0.016 0.000 2.234 276 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 276 E C -0.676 175.941 176.600 0.029 0.000 0.877 276 E CA -0.341 56.068 56.400 0.014 0.000 0.758 276 E CB 1.778 31.479 29.700 0.002 0.000 1.170 276 E HN 0.294 nan 8.360 nan 0.000 0.415 277 D N 0.000 120.416 120.400 0.027 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683