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 1w4c_1_P DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.177 0.000 1.302 2 I N -0.750 119.688 120.570 -0.221 0.000 2.577 2 I HA 0.637 4.807 4.170 -0.000 0.000 0.300 2 I C -1.082 174.796 176.117 -0.399 0.000 0.990 2 I CA -0.414 60.777 61.300 -0.181 0.000 1.283 2 I CB 1.258 39.207 38.000 -0.085 0.000 1.411 2 I HN 0.576 nan 8.210 nan 0.000 0.515 3 H N 5.527 124.539 119.070 -0.097 0.000 2.622 3 H HA 0.577 5.133 4.556 0.000 0.000 0.363 3 H C -0.879 174.175 175.328 -0.457 0.000 1.151 3 H CA -0.621 55.261 56.048 -0.276 0.000 1.184 3 H CB 2.509 32.081 29.762 -0.316 0.000 1.643 3 H HN 0.513 nan 8.280 nan 0.000 0.531 4 L N 2.544 123.532 121.223 -0.392 0.000 2.331 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 4 L C -1.004 175.572 176.870 -0.490 0.000 1.022 4 L CA -0.754 53.895 54.840 -0.317 0.000 0.812 4 L CB 0.894 42.874 42.059 -0.130 0.000 1.257 4 L HN 0.470 nan 8.230 nan 0.000 0.435 5 Y N -0.503 119.854 120.300 0.096 0.000 2.625 5 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 5 Y C -0.769 175.172 175.900 0.069 0.000 1.123 5 Y CA -1.412 56.754 58.100 0.110 0.000 1.046 5 Y CB 1.799 40.362 38.460 0.171 0.000 1.299 5 Y HN 0.658 nan 8.280 nan 0.000 0.464 6 D N -0.806 119.760 120.400 0.276 0.000 2.592 6 D HA 0.603 5.243 4.640 -0.000 0.000 0.263 6 D C 0.564 176.967 176.300 0.171 0.000 1.132 6 D CA -0.449 53.644 54.000 0.155 0.000 0.996 6 D CB 0.967 41.832 40.800 0.109 0.000 1.442 6 D HN 0.610 nan 8.370 nan 0.000 0.486 7 A N 0.257 123.143 122.820 0.111 0.000 1.903 7 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 7 A C 1.798 179.475 177.584 0.155 0.000 1.191 7 A CA 1.981 54.092 52.037 0.123 0.000 0.638 7 A CB -0.842 18.203 19.000 0.075 0.000 0.823 7 A HN 0.580 nan 8.150 nan 0.000 0.451 8 K N -0.000 120.471 120.400 0.119 0.000 2.001 8 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 8 K C 2.492 179.161 176.600 0.115 0.000 1.048 8 K CA 1.712 58.058 56.287 0.097 0.000 0.932 8 K CB -0.291 32.253 32.500 0.073 0.000 0.715 8 K HN 0.678 nan 8.250 nan 0.000 0.437 9 S N 0.890 116.689 115.700 0.166 0.000 2.382 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 9 S C 1.935 176.652 174.600 0.195 0.000 1.027 9 S CA 0.850 59.175 58.200 0.208 0.000 0.991 9 S CB -0.583 62.796 63.200 0.300 0.000 0.823 9 S HN 0.285 nan 8.310 nan 0.000 0.469 10 F N 3.155 123.116 119.950 0.018 0.000 2.102 10 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 10 F C 2.571 178.294 175.800 -0.128 0.000 1.105 10 F CA 0.748 58.627 58.000 -0.201 0.000 1.239 10 F CB -0.989 37.901 39.000 -0.184 0.000 0.991 10 F HN 0.272 nan 8.300 nan 0.000 0.474 11 A N 0.202 122.997 122.820 -0.041 0.000 1.940 11 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 11 A C 2.272 179.763 177.584 -0.155 0.000 1.176 11 A CA 1.872 53.836 52.037 -0.122 0.000 0.631 11 A CB -0.676 18.323 19.000 -0.002 0.000 0.814 11 A HN 0.468 nan 8.150 nan 0.000 0.446 12 K N -0.990 119.358 120.400 -0.088 0.000 2.057 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 12 K C 1.948 178.487 176.600 -0.102 0.000 1.050 12 K CA 1.266 57.516 56.287 -0.062 0.000 0.935 12 K CB -0.382 32.115 32.500 -0.004 0.000 0.715 12 K HN 0.405 nan 8.250 nan 0.000 0.439 13 L N 1.701 122.824 121.223 -0.167 0.000 1.989 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 13 L C 2.166 178.893 176.870 -0.239 0.000 1.071 13 L CA 1.743 56.464 54.840 -0.200 0.000 0.749 13 L CB -0.333 41.531 42.059 -0.324 0.000 0.890 13 L HN 0.045 nan 8.230 nan 0.000 0.431 14 R N -0.097 120.157 120.500 -0.410 0.000 2.091 14 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 14 R C 2.201 178.444 176.300 -0.095 0.000 1.136 14 R CA 1.421 57.339 56.100 -0.303 0.000 0.959 14 R CB -1.207 28.838 30.300 -0.425 0.000 0.856 14 R HN 0.588 nan 8.270 nan 0.000 0.437 15 A N 0.961 123.724 122.820 -0.095 0.000 1.902 15 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 15 A C 2.386 180.010 177.584 0.068 0.000 1.181 15 A CA 1.814 53.840 52.037 -0.020 0.000 0.623 15 A CB -0.532 18.439 19.000 -0.049 0.000 0.818 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 A N -0.663 122.176 122.820 0.032 0.000 1.898 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 16 A C 2.120 179.772 177.584 0.113 0.000 1.181 16 A CA 1.634 53.712 52.037 0.068 0.000 0.620 16 A CB -0.568 18.455 19.000 0.038 0.000 0.819 16 A HN 0.652 nan 8.150 nan 0.000 0.442 17 Q N -1.979 117.869 119.800 0.081 0.000 2.084 17 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 17 Q C 2.015 178.100 176.000 0.141 0.000 0.978 17 Q CA 1.801 57.655 55.803 0.084 0.000 0.844 17 Q CB -0.399 28.349 28.738 0.018 0.000 0.898 17 Q HN 0.812 nan 8.270 nan 0.000 0.426 18 Y N 0.947 121.289 120.300 0.071 0.000 2.165 18 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 18 Y C 2.228 178.271 175.900 0.239 0.000 1.155 18 Y CA 1.506 59.715 58.100 0.182 0.000 1.164 18 Y CB -0.300 38.231 38.460 0.120 0.000 0.978 18 Y HN 0.106 nan 8.280 nan 0.000 0.513 19 A N 0.153 123.174 122.820 0.336 0.000 1.969 19 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 19 A C 2.366 180.034 177.584 0.140 0.000 1.169 19 A CA 1.430 53.609 52.037 0.237 0.000 0.635 19 A CB -1.387 17.722 19.000 0.182 0.000 0.810 19 A HN 0.570 nan 8.150 nan 0.000 0.445 20 A N -1.720 121.189 122.820 0.148 0.000 2.076 20 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 20 A C 1.888 179.508 177.584 0.059 0.000 1.160 20 A CA 1.713 53.839 52.037 0.149 0.000 0.653 20 A CB -0.496 18.610 19.000 0.177 0.000 0.801 20 A HN 0.746 nan 8.150 nan 0.000 0.455 21 F N -1.711 118.145 119.950 -0.157 0.000 2.490 21 F HA 0.165 4.692 4.527 -0.000 0.000 0.280 21 F C 2.302 177.903 175.800 -0.331 0.000 1.030 21 F CA 0.914 58.733 58.000 -0.301 0.000 1.367 21 F CB 0.013 38.717 39.000 -0.494 0.000 1.131 21 F HN 0.263 nan 8.300 nan 0.000 0.632 22 H N -0.817 118.128 119.070 -0.208 0.000 2.403 22 H HA 0.035 4.591 4.556 -0.000 0.000 0.298 22 H C 1.973 177.210 175.328 -0.150 0.000 1.059 22 H CA 2.034 57.930 56.048 -0.252 0.000 1.363 22 H CB -0.319 29.286 29.762 -0.261 0.000 1.410 22 H HN 0.390 nan 8.280 nan 0.000 0.528 23 T N -2.532 112.055 114.554 0.055 0.000 2.964 23 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 23 T C 0.568 175.278 174.700 0.016 0.000 1.000 23 T CA -0.367 61.761 62.100 0.047 0.000 0.992 23 T CB 0.217 69.144 68.868 0.099 0.000 1.087 23 T HN -0.119 nan 8.240 nan 0.000 0.489 24 D N 2.702 123.114 120.400 0.021 0.000 2.406 24 D HA 0.465 5.105 4.640 -0.000 0.000 0.234 24 D C 0.295 176.598 176.300 0.005 0.000 1.196 24 D CA 0.386 54.405 54.000 0.031 0.000 0.881 24 D CB 0.486 41.331 40.800 0.075 0.000 1.205 24 D HN 0.602 nan 8.370 nan 0.000 0.453 25 A N 2.281 125.115 122.820 0.024 0.000 2.450 25 A HA 0.372 4.692 4.320 -0.000 0.000 0.255 25 A C -2.155 175.445 177.584 0.028 0.000 1.096 25 A CA -1.132 50.916 52.037 0.018 0.000 0.778 25 A CB -0.071 18.946 19.000 0.029 0.000 1.031 25 A HN 0.308 nan 8.150 nan 0.000 0.494 26 P HA 0.165 nan 4.420 nan 0.000 0.260 26 P C 1.092 178.427 177.300 0.058 0.000 1.172 26 P CA 2.106 65.213 63.100 0.012 0.000 0.760 26 P CB 0.485 32.187 31.700 0.004 0.000 0.773 27 G N 2.800 111.655 108.800 0.091 0.000 2.179 27 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 27 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 27 G C 1.319 176.353 174.900 0.223 0.000 0.977 27 G CA 0.604 45.795 45.100 0.153 0.000 0.641 27 G HN 0.557 nan 8.290 nan 0.000 0.533 28 S N -1.151 114.659 115.700 0.183 0.000 2.383 28 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 28 S C 1.874 176.616 174.600 0.237 0.000 1.026 28 S CA 1.463 59.766 58.200 0.171 0.000 0.981 28 S CB -0.488 62.778 63.200 0.111 0.000 0.818 28 S HN 0.782 nan 8.310 nan 0.000 0.472 29 W N 1.775 123.126 121.300 0.085 0.000 2.358 29 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 29 W C 1.903 178.496 176.519 0.123 0.000 1.208 29 W CA 1.081 58.479 57.345 0.087 0.000 1.274 29 W CB -0.797 28.703 29.460 0.065 0.000 1.138 29 W HN 0.373 nan 8.180 nan 0.000 0.515 30 F N 2.297 122.447 119.950 0.333 0.000 2.069 30 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 30 F C 2.127 177.984 175.800 0.096 0.000 1.113 30 F CA 2.616 60.733 58.000 0.195 0.000 1.214 30 F CB -0.875 38.198 39.000 0.121 0.000 0.978 30 F HN -0.275 nan 8.300 nan 0.000 0.474 31 D N -0.871 119.592 120.400 0.105 0.000 2.133 31 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 31 D C 2.335 178.559 176.300 -0.128 0.000 0.997 31 D CA 1.706 55.681 54.000 -0.043 0.000 0.840 31 D CB -0.811 40.035 40.800 0.077 0.000 0.947 31 D HN 0.503 nan 8.370 nan 0.000 0.452 32 H N 0.472 119.451 119.070 -0.153 0.000 2.321 32 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 32 H C 1.912 177.070 175.328 -0.283 0.000 1.087 32 H CA 2.387 58.302 56.048 -0.222 0.000 1.319 32 H CB 0.107 29.696 29.762 -0.289 0.000 1.379 32 H HN 0.233 nan 8.280 nan 0.000 0.501 33 T N -1.903 112.440 114.554 -0.352 0.000 2.915 33 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 33 T C 2.324 176.743 174.700 -0.469 0.000 1.071 33 T CA 1.225 63.068 62.100 -0.429 0.000 1.132 33 T CB -0.490 68.204 68.868 -0.290 0.000 0.878 33 T HN 0.155 nan 8.240 nan 0.000 0.479 34 S N 1.318 116.708 115.700 -0.516 0.000 2.382 34 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 34 S C 2.374 176.775 174.600 -0.331 0.000 1.027 34 S CA 1.130 59.050 58.200 -0.466 0.000 0.991 34 S CB -1.061 61.832 63.200 -0.511 0.000 0.823 34 S HN 0.791 nan 8.310 nan 0.000 0.469 35 G N 1.203 109.800 108.800 -0.339 0.000 2.421 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G C 1.461 176.186 174.900 -0.292 0.000 1.171 35 G CA 1.012 45.940 45.100 -0.285 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.957 120.632 119.914 -0.397 0.000 2.332 36 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 36 V C 2.916 178.880 176.094 -0.217 0.000 1.055 36 V CA 1.509 63.620 62.300 -0.315 0.000 1.038 36 V CB -0.413 31.191 31.823 -0.365 0.000 0.651 36 V HN 0.338 nan 8.190 nan 0.000 0.450 37 L N -0.410 120.675 121.223 -0.231 0.000 2.093 37 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 37 L C 2.536 179.339 176.870 -0.111 0.000 1.085 37 L CA 1.513 56.260 54.840 -0.155 0.000 0.755 37 L CB -0.581 41.379 42.059 -0.164 0.000 0.904 37 L HN 0.389 nan 8.230 nan 0.000 0.435 38 E N -0.278 119.844 120.200 -0.130 0.000 2.204 38 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 38 E C 2.013 178.567 176.600 -0.077 0.000 0.989 38 E CA 1.310 57.653 56.400 -0.095 0.000 0.824 38 E CB -0.054 29.585 29.700 -0.103 0.000 0.756 38 E HN 0.469 nan 8.360 nan 0.000 0.477 39 S N 0.284 115.930 115.700 -0.090 0.000 2.650 39 S HA 0.060 4.530 4.470 -0.000 0.000 0.219 39 S C 0.760 175.330 174.600 -0.048 0.000 0.960 39 S CA -0.424 57.734 58.200 -0.069 0.000 0.925 39 S CB -0.061 63.089 63.200 -0.083 0.000 0.775 39 S HN -0.111 nan 8.310 nan 0.000 0.525 40 V N 2.478 122.366 119.914 -0.043 0.000 2.775 40 V HA 0.123 4.243 4.120 -0.000 0.000 0.299 40 V C 1.318 177.409 176.094 -0.006 0.000 1.062 40 V CA -0.204 62.084 62.300 -0.020 0.000 1.063 40 V CB 0.855 32.671 31.823 -0.013 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.405 121.610 120.200 0.009 0.000 2.526 41 E HA -0.091 4.259 4.350 -0.000 0.000 0.205 41 E C -0.465 176.149 176.600 0.024 0.000 1.104 41 E CA 0.405 56.816 56.400 0.018 0.000 0.899 41 E CB -0.339 29.381 29.700 0.034 0.000 0.838 41 E HN 0.893 nan 8.360 nan 0.000 0.564 42 D N -1.755 118.656 120.400 0.019 0.000 10.484 42 D HA -0.142 4.498 4.640 -0.000 0.000 0.318 42 D C 0.746 177.070 176.300 0.040 0.000 3.002 42 D CA 1.082 55.095 54.000 0.021 0.000 2.679 42 D CB -0.569 40.240 40.800 0.015 0.000 1.149 42 D HN 0.259 nan 8.370 nan 0.000 0.891 43 G N 1.057 109.879 108.800 0.037 0.000 2.189 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 43 G C 0.526 175.467 174.900 0.069 0.000 0.975 43 G CA 0.697 45.831 45.100 0.057 0.000 0.644 43 G HN 0.795 nan 8.290 nan 0.000 0.537 44 T N 3.212 117.792 114.554 0.043 0.000 2.794 44 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 44 T C -2.151 172.485 174.700 -0.106 0.000 0.949 44 T CA -0.584 61.517 62.100 0.001 0.000 1.101 44 T CB 1.669 70.558 68.868 0.035 0.000 0.905 44 T HN 0.073 nan 8.240 nan 0.000 0.516 45 P HA 0.088 nan 4.420 nan 0.000 0.267 45 P C 0.696 177.942 177.300 -0.090 0.000 1.205 45 P CA -0.163 62.786 63.100 -0.253 0.000 0.765 45 P CB 0.556 31.982 31.700 -0.457 0.000 0.828 46 V N 1.892 121.809 119.914 0.006 0.000 3.473 46 V HA 0.367 4.487 4.120 -0.000 0.000 0.253 46 V C 0.238 176.439 176.094 0.178 0.000 1.340 46 V CA 0.456 62.837 62.300 0.134 0.000 1.103 46 V CB 0.040 31.988 31.823 0.208 0.000 0.881 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 L N 1.410 122.649 121.223 0.026 0.000 2.464 47 L HA 0.888 5.228 4.340 -0.000 0.000 0.266 47 L C -1.083 175.730 176.870 -0.095 0.000 0.965 47 L CA -0.321 54.412 54.840 -0.178 0.000 0.833 47 L CB 2.045 43.862 42.059 -0.402 0.000 1.296 47 L HN 0.304 nan 8.230 nan 0.000 0.405 48 A N 5.760 128.479 122.820 -0.168 0.000 2.356 48 A HA 0.780 5.100 4.320 -0.000 0.000 0.310 48 A C -1.454 176.074 177.584 -0.093 0.000 1.075 48 A CA -0.462 51.517 52.037 -0.096 0.000 0.746 48 A CB 1.669 20.590 19.000 -0.133 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.596 122.157 120.570 -0.017 0.000 2.686 49 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 49 I C 0.422 176.569 176.117 0.050 0.000 1.114 49 I CA -0.680 60.606 61.300 -0.022 0.000 1.038 49 I CB 2.063 40.017 38.000 -0.077 0.000 1.238 49 I HN 0.769 nan 8.210 nan 0.000 0.420 50 G N 5.853 114.699 108.800 0.077 0.000 2.403 50 G HA2 0.488 4.448 3.960 -0.000 0.000 0.259 50 G HA3 0.488 4.448 3.960 -0.000 0.000 0.259 50 G C -0.262 174.782 174.900 0.240 0.000 1.244 50 G CA -0.315 44.874 45.100 0.148 0.000 0.849 50 G HN 0.618 nan 8.290 nan 0.000 0.532 51 V N 0.680 120.752 119.914 0.264 0.000 3.234 51 V HA 0.482 4.602 4.120 -0.000 0.000 0.317 51 V C 1.487 177.788 176.094 0.345 0.000 1.081 51 V CA -0.403 62.111 62.300 0.358 0.000 1.037 51 V CB 1.459 33.470 31.823 0.313 0.000 1.148 51 V HN 0.857 nan 8.190 nan 0.000 0.453 52 E N 1.095 121.521 120.200 0.377 0.000 2.108 52 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 52 E C 2.088 178.696 176.600 0.014 0.000 1.022 52 E CA 2.577 59.013 56.400 0.059 0.000 0.823 52 E CB -0.182 29.581 29.700 0.103 0.000 0.744 52 E HN 1.035 nan 8.360 nan 0.000 0.456 53 S N -1.751 113.986 115.700 0.061 0.000 2.423 53 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 53 S C 1.641 176.252 174.600 0.018 0.000 1.014 53 S CA 1.155 59.364 58.200 0.016 0.000 0.965 53 S CB 0.322 63.515 63.200 -0.012 0.000 0.785 53 S HN 0.581 nan 8.310 nan 0.000 0.495 54 G N 0.304 109.139 108.800 0.058 0.000 2.255 54 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.196 54 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.196 54 G C -0.284 174.662 174.900 0.077 0.000 0.998 54 G CA 0.009 45.148 45.100 0.066 0.000 0.656 54 G HN 0.511 nan 8.290 nan 0.000 0.490 55 D N 0.795 121.238 120.400 0.072 0.000 2.384 55 D HA 0.672 5.312 4.640 -0.000 0.000 0.244 55 D C 0.669 177.083 176.300 0.190 0.000 1.251 55 D CA 1.003 55.063 54.000 0.099 0.000 0.961 55 D CB 1.216 42.021 40.800 0.008 0.000 1.116 55 D HN 0.854 nan 8.370 nan 0.000 0.484 56 A N 0.152 123.109 122.820 0.228 0.000 2.435 56 A HA 0.674 4.994 4.320 -0.000 0.000 0.304 56 A C -0.394 177.259 177.584 0.114 0.000 1.064 56 A CA -0.764 51.369 52.037 0.159 0.000 0.727 56 A CB 0.859 19.907 19.000 0.080 0.000 1.284 56 A HN 0.507 nan 8.150 nan 0.000 0.415 57 I N -0.521 120.045 120.570 -0.007 0.000 2.607 57 I HA 0.871 5.041 4.170 -0.000 0.000 0.305 57 I C -0.870 175.102 176.117 -0.240 0.000 0.995 57 I CA -1.069 60.093 61.300 -0.230 0.000 1.148 57 I CB 1.817 39.628 38.000 -0.315 0.000 1.323 57 I HN 0.253 nan 8.210 nan 0.000 0.461 58 V N 3.852 123.512 119.914 -0.422 0.000 2.680 58 V HA 0.559 4.678 4.120 -0.000 0.000 0.309 58 V C -0.699 175.058 176.094 -0.562 0.000 1.052 58 V CA -0.389 61.713 62.300 -0.330 0.000 0.908 58 V CB 1.723 33.398 31.823 -0.246 0.000 1.001 58 V HN 0.589 nan 8.190 nan 0.000 0.431 59 F N 1.341 121.199 119.950 -0.153 0.000 2.593 59 F HA 0.644 5.171 4.527 0.000 0.000 0.320 59 F C 0.100 175.843 175.800 -0.096 0.000 1.060 59 F CA -0.976 56.952 58.000 -0.119 0.000 0.940 59 F CB 1.596 40.528 39.000 -0.113 0.000 1.268 59 F HN 0.691 nan 8.300 nan 0.000 0.475 60 D N -0.658 119.815 120.400 0.121 0.000 2.478 60 D HA 0.240 4.880 4.640 -0.000 0.000 0.263 60 D C 0.652 177.006 176.300 0.090 0.000 1.153 60 D CA -0.803 53.233 54.000 0.060 0.000 1.038 60 D CB 0.563 41.377 40.800 0.024 0.000 1.120 60 D HN 0.609 nan 8.370 nan 0.000 0.564 61 K N -0.516 119.919 120.400 0.058 0.000 2.360 61 K HA -0.175 4.145 4.320 -0.000 0.000 0.201 61 K C 0.216 176.836 176.600 0.033 0.000 1.046 61 K CA 1.264 57.581 56.287 0.049 0.000 0.940 61 K CB -0.647 31.861 32.500 0.013 0.000 0.748 61 K HN 0.386 nan 8.250 nan 0.000 0.465 62 N N 0.505 119.228 118.700 0.037 0.000 2.279 62 N HA 0.224 4.964 4.740 -0.000 0.000 0.226 62 N C -0.495 175.041 175.510 0.044 0.000 1.126 62 N CA 0.237 53.303 53.050 0.026 0.000 0.846 62 N CB 0.875 39.373 38.487 0.019 0.000 1.050 62 N HN 0.345 nan 8.380 nan 0.000 0.502 63 A N 0.711 123.572 122.820 0.069 0.000 2.826 63 A HA -0.278 4.042 4.320 -0.000 0.000 0.274 63 A C 0.323 178.046 177.584 0.230 0.000 1.443 63 A CA 0.901 52.990 52.037 0.086 0.000 0.833 63 A CB -1.901 17.085 19.000 -0.024 0.000 1.023 63 A HN 0.577 nan 8.150 nan 0.000 0.600 64 Q N -0.633 119.283 119.800 0.193 0.000 2.271 64 Q HA 0.516 4.856 4.340 -0.000 0.000 0.258 64 Q C 0.287 176.323 176.000 0.059 0.000 0.936 64 Q CA -0.855 55.023 55.803 0.124 0.000 0.909 64 Q CB 0.795 29.561 28.738 0.045 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.833 124.275 120.500 -0.098 0.000 2.491 65 R HA 0.219 4.559 4.340 -0.000 0.000 0.283 65 R C -0.695 175.428 176.300 -0.294 0.000 1.072 65 R CA -0.007 55.822 56.100 -0.452 0.000 1.048 65 R CB 0.422 30.410 30.300 -0.520 0.000 0.983 65 R HN 0.603 nan 8.270 nan 0.000 0.450 66 I N 5.417 125.787 120.570 -0.334 0.000 2.315 66 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 66 I C 0.946 176.941 176.117 -0.202 0.000 1.006 66 I CA -0.249 60.930 61.300 -0.202 0.000 1.265 66 I CB 1.821 39.714 38.000 -0.178 0.000 1.387 66 I HN 0.562 nan 8.210 nan 0.000 0.475 67 V N 6.586 126.421 119.914 -0.132 0.000 2.825 67 V HA 0.373 4.493 4.120 -0.000 0.000 0.246 67 V C 0.728 176.794 176.094 -0.046 0.000 1.068 67 V CA 0.898 63.127 62.300 -0.118 0.000 1.088 67 V CB 0.559 32.325 31.823 -0.095 0.000 0.733 67 V HN 0.761 nan 8.190 nan 0.000 0.468 68 A N -0.564 122.256 122.820 0.001 0.000 2.427 68 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 68 A C -1.759 175.905 177.584 0.133 0.000 1.036 68 A CA -0.431 51.635 52.037 0.047 0.000 0.701 68 A CB 1.339 20.352 19.000 0.023 0.000 1.250 68 A HN 0.552 nan 8.150 nan 0.000 0.412 69 Y N 1.828 122.111 120.300 -0.028 0.000 2.275 69 Y HA 0.377 4.927 4.550 0.000 0.000 0.319 69 Y C -0.480 175.413 175.900 -0.012 0.000 1.204 69 Y CA -0.435 57.652 58.100 -0.023 0.000 1.136 69 Y CB 1.302 39.744 38.460 -0.030 0.000 1.228 69 Y HN 0.708 nan 8.280 nan 0.000 0.413 70 K N 4.105 124.329 120.400 -0.293 0.000 2.382 70 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 70 K C -0.019 176.455 176.600 -0.210 0.000 1.009 70 K CA -0.160 56.003 56.287 -0.207 0.000 0.970 70 K CB 0.617 32.997 32.500 -0.201 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.850 123.022 120.200 -0.047 0.000 2.708 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.260 71 E C -0.812 175.780 176.600 -0.013 0.000 0.937 71 E CA 0.897 57.307 56.400 0.016 0.000 0.953 71 E CB 0.462 30.173 29.700 0.018 0.000 0.915 71 E HN 0.365 nan 8.360 nan 0.000 0.487 72 K N 2.727 123.171 120.400 0.072 0.000 2.550 72 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 72 K C -1.643 175.016 176.600 0.098 0.000 0.943 72 K CA -0.632 55.697 56.287 0.070 0.000 0.806 72 K CB 1.709 34.270 32.500 0.102 0.000 1.289 72 K HN 0.449 nan 8.250 nan 0.000 0.435 73 S N 1.337 117.075 115.700 0.065 0.000 2.664 73 S HA 0.703 5.173 4.470 -0.000 0.000 0.304 73 S C -1.211 173.424 174.600 0.058 0.000 1.099 73 S CA -0.734 57.504 58.200 0.062 0.000 1.003 73 S CB 1.924 65.151 63.200 0.045 0.000 1.092 73 S HN 0.352 nan 8.310 nan 0.000 0.525 74 V N 1.769 121.717 119.914 0.057 0.000 2.711 74 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 74 V C -0.617 175.503 176.094 0.042 0.000 1.097 74 V CA -0.795 61.535 62.300 0.050 0.000 0.906 74 V CB 1.982 33.840 31.823 0.060 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.039 123.457 120.400 0.030 0.000 2.213 75 K HA 0.827 5.147 4.320 -0.000 0.000 0.270 75 K C 0.034 176.644 176.600 0.018 0.000 1.002 75 K CA -0.180 56.120 56.287 0.022 0.000 0.868 75 K CB 1.638 34.148 32.500 0.015 0.000 1.093 75 K HN 0.909 nan 8.250 nan 0.000 0.454 76 A N 2.709 125.537 122.820 0.012 0.000 2.239 76 A HA 0.184 4.504 4.320 -0.000 0.000 0.303 76 A C 0.833 178.413 177.584 -0.006 0.000 1.114 76 A CA -0.272 51.768 52.037 0.006 0.000 0.871 76 A CB 0.352 19.352 19.000 0.000 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N -0.685 119.509 120.200 -0.010 0.000 2.204 77 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 77 E C 0.611 177.192 176.600 -0.032 0.000 0.989 77 E CA 1.301 57.692 56.400 -0.015 0.000 0.824 77 E CB -0.170 29.523 29.700 -0.010 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.458 120.827 120.400 -0.050 0.000 2.309 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 78 D C 1.522 177.796 176.300 -0.043 0.000 0.968 78 D CA 1.623 55.581 54.000 -0.070 0.000 0.882 78 D CB -0.136 40.606 40.800 -0.096 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.505 108.279 108.800 -0.026 0.000 2.241 79 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 79 G C 0.467 175.361 174.900 -0.010 0.000 0.998 79 G CA 0.736 45.827 45.100 -0.015 0.000 0.621 79 G HN 0.705 nan 8.290 nan 0.000 0.519 80 S N -0.198 115.493 115.700 -0.015 0.000 2.593 80 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 80 S C 0.270 174.874 174.600 0.007 0.000 1.334 80 S CA 0.120 58.316 58.200 -0.007 0.000 1.015 80 S CB 2.121 65.311 63.200 -0.016 0.000 0.912 80 S HN 1.926 nan 8.310 nan 0.000 0.541 81 V N -0.651 119.274 119.914 0.018 0.000 2.735 81 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 81 V C -0.253 175.871 176.094 0.050 0.000 1.061 81 V CA -0.603 61.716 62.300 0.032 0.000 0.913 81 V CB 1.403 33.245 31.823 0.031 0.000 1.005 81 V HN 1.195 nan 8.190 nan 0.000 0.428 82 S N 3.254 118.996 115.700 0.069 0.000 2.501 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 82 S C -0.628 174.029 174.600 0.095 0.000 1.096 82 S CA -0.690 57.572 58.200 0.103 0.000 1.063 82 S CB 1.628 64.912 63.200 0.141 0.000 1.042 82 S HN 1.283 nan 8.310 nan 0.000 0.494 83 V N 2.037 122.012 119.914 0.101 0.000 2.789 83 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 83 V C -0.781 175.366 176.094 0.087 0.000 1.073 83 V CA -0.711 61.643 62.300 0.091 0.000 0.921 83 V CB 1.869 33.738 31.823 0.076 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.647 123.626 119.914 0.108 0.000 2.638 84 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 84 V C -0.639 175.570 176.094 0.192 0.000 1.052 84 V CA -0.429 61.923 62.300 0.088 0.000 0.885 84 V CB 1.763 33.590 31.823 0.007 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.424 85 Q N 3.103 122.989 119.800 0.142 0.000 2.280 85 Q HA 0.630 4.970 4.340 -0.000 0.000 0.259 85 Q C -2.293 173.782 176.000 0.126 0.000 0.964 85 Q CA -0.348 55.567 55.803 0.187 0.000 0.844 85 Q CB 2.589 31.395 28.738 0.114 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.296 123.305 119.914 0.158 0.000 2.459 86 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 86 V C -0.611 175.532 176.094 0.081 0.000 1.029 86 V CA -0.538 61.809 62.300 0.079 0.000 0.874 86 V CB 1.701 33.537 31.823 0.021 0.000 0.985 86 V HN 0.782 nan 8.190 nan 0.000 0.438 87 E N 3.883 124.128 120.200 0.074 0.000 2.263 87 E HA 0.382 4.732 4.350 -0.000 0.000 0.268 87 E C -0.017 176.641 176.600 0.097 0.000 0.884 87 E CA -0.579 55.864 56.400 0.072 0.000 0.766 87 E CB 1.084 30.826 29.700 0.069 0.000 1.196 87 E HN 0.736 nan 8.360 nan 0.000 0.416 88 N N 3.321 122.062 118.700 0.070 0.000 2.725 88 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 88 N C 0.483 176.050 175.510 0.094 0.000 1.103 88 N CA 2.079 55.184 53.050 0.092 0.000 0.707 88 N CB -1.128 37.438 38.487 0.131 0.000 1.043 88 N HN 0.946 nan 8.380 nan 0.000 0.553 89 G N -2.928 105.841 108.800 -0.052 0.000 2.176 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 89 G C 0.006 174.536 174.900 -0.617 0.000 0.979 89 G CA 0.404 45.313 45.100 -0.319 0.000 0.641 89 G HN 0.435 nan 8.290 nan 0.000 0.530 90 F N -0.293 119.630 119.950 -0.046 0.000 2.576 90 F HA 0.681 5.208 4.527 0.000 0.000 0.313 90 F C 0.536 176.316 175.800 -0.033 0.000 1.078 90 F CA -1.080 56.895 58.000 -0.042 0.000 0.921 90 F CB 1.737 40.725 39.000 -0.021 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.872 122.554 119.600 0.136 0.000 2.269 91 M HA 0.084 4.564 4.480 -0.000 0.000 0.350 91 M C 0.271 176.626 176.300 0.092 0.000 1.429 91 M CA 0.324 55.665 55.300 0.069 0.000 1.063 91 M CB 0.760 33.379 32.600 0.031 0.000 1.841 91 M HN 0.696 nan 8.290 nan 0.000 0.455 92 K N 2.572 123.016 120.400 0.074 0.000 2.335 92 K HA 0.249 4.569 4.320 -0.000 0.000 0.195 92 K C -0.422 176.212 176.600 0.056 0.000 1.058 92 K CA 0.911 57.238 56.287 0.066 0.000 0.988 92 K CB 0.760 33.299 32.500 0.065 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.127 118.707 119.800 0.056 0.000 2.309 93 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 93 Q C -0.746 175.280 176.000 0.044 0.000 1.040 93 Q CA -0.569 55.267 55.803 0.056 0.000 0.834 93 Q CB 2.493 31.269 28.738 0.063 0.000 1.345 93 Q HN 0.249 nan 8.270 nan 0.000 0.414 94 G N 1.306 110.138 108.800 0.054 0.000 2.293 94 G HA2 0.027 3.987 3.960 -0.000 0.000 0.282 94 G HA3 0.027 3.987 3.960 -0.000 0.000 0.282 94 G C -1.703 173.241 174.900 0.074 0.000 1.299 94 G CA -0.647 44.469 45.100 0.027 0.000 1.018 94 G HN 0.815 nan 8.290 nan 0.000 0.478 95 H N -0.675 118.415 119.070 0.033 0.000 2.977 95 H HA 0.726 5.282 4.556 -0.000 0.000 0.350 95 H C -0.369 174.973 175.328 0.022 0.000 1.238 95 H CA -0.922 55.146 56.048 0.034 0.000 1.124 95 H CB 1.163 30.950 29.762 0.041 0.000 1.866 95 H HN 0.695 nan 8.280 nan 0.000 0.550 96 R N 0.144 120.734 120.500 0.151 0.000 2.582 96 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 96 R C 0.338 176.712 176.300 0.124 0.000 1.078 96 R CA 0.638 56.775 56.100 0.062 0.000 1.127 96 R CB 0.772 31.111 30.300 0.066 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.319 110.095 108.800 -0.040 0.000 2.466 97 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.316 97 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.316 97 G C -1.467 173.341 174.900 -0.153 0.000 1.270 97 G CA -0.913 44.142 45.100 -0.076 0.000 0.982 97 G HN 0.575 nan 8.290 nan 0.000 0.506 98 W N 0.378 121.740 121.300 0.104 0.000 2.253 98 W HA 0.532 5.192 4.660 0.000 0.000 0.322 98 W C 1.535 178.102 176.519 0.080 0.000 1.342 98 W CA -0.442 56.947 57.345 0.072 0.000 1.218 98 W CB 0.501 30.013 29.460 0.086 0.000 1.205 98 W HN 0.400 nan 8.180 nan 0.000 0.551 99 L N 3.905 125.260 121.223 0.219 0.000 2.628 99 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 99 L C 0.072 177.026 176.870 0.141 0.000 1.137 99 L CA 0.033 54.920 54.840 0.078 0.000 0.909 99 L CB -0.476 41.545 42.059 -0.063 0.000 1.137 99 L HN 0.157 nan 8.230 nan 0.000 0.470 100 V N -0.841 119.197 119.914 0.206 0.000 2.789 100 V HA 0.219 4.339 4.120 -0.000 0.000 0.311 100 V C -0.897 175.265 176.094 0.114 0.000 1.073 100 V CA -0.867 61.509 62.300 0.126 0.000 0.921 100 V CB 2.817 34.688 31.823 0.079 0.000 1.009 100 V HN -0.056 nan 8.190 nan 0.000 0.426 101 D N 2.898 123.340 120.400 0.070 0.000 2.339 101 D HA 0.272 4.912 4.640 -0.000 0.000 0.256 101 D C 0.586 176.876 176.300 -0.017 0.000 1.214 101 D CA 0.351 54.383 54.000 0.054 0.000 0.877 101 D CB 0.928 41.762 40.800 0.056 0.000 1.111 101 D HN 0.426 nan 8.370 nan 0.000 0.478 102 L N 2.499 123.696 121.223 -0.043 0.000 2.575 102 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 102 L C 2.057 178.901 176.870 -0.042 0.000 1.075 102 L CA 0.458 55.226 54.840 -0.119 0.000 0.867 102 L CB 0.064 41.958 42.059 -0.274 0.000 1.097 102 L HN 0.482 nan 8.230 nan 0.000 0.485 103 T N -3.523 111.058 114.554 0.044 0.000 3.037 103 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 103 T C 1.308 176.027 174.700 0.032 0.000 1.079 103 T CA 0.456 62.607 62.100 0.086 0.000 1.067 103 T CB 0.529 69.547 68.868 0.250 0.000 0.948 103 T HN 0.367 nan 8.240 nan 0.000 0.496 104 G N 3.093 111.922 108.800 0.049 0.000 2.550 104 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.277 104 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.277 104 G C 0.498 175.463 174.900 0.107 0.000 1.190 104 G CA 0.400 45.532 45.100 0.054 0.000 0.971 104 G HN 0.815 nan 8.290 nan 0.000 0.559 105 E N -0.079 120.170 120.200 0.081 0.000 2.463 105 E HA 0.376 4.726 4.350 -0.000 0.000 0.193 105 E C 1.144 177.723 176.600 -0.035 0.000 1.041 105 E CA -0.322 56.109 56.400 0.052 0.000 0.879 105 E CB 0.289 30.043 29.700 0.089 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.240 124.482 121.223 0.032 0.000 2.387 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.267 106 L C -0.311 176.665 176.870 0.177 0.000 1.197 106 L CA -0.615 54.277 54.840 0.088 0.000 1.070 106 L CB 0.549 42.660 42.059 0.088 0.000 1.349 106 L HN 0.120 nan 8.230 nan 0.000 0.422 107 V N -0.177 119.787 119.914 0.084 0.000 2.994 107 V HA 0.885 5.005 4.120 -0.000 0.000 0.318 107 V C 0.803 176.940 176.094 0.071 0.000 1.085 107 V CA 0.043 62.407 62.300 0.106 0.000 0.998 107 V CB 1.441 33.313 31.823 0.081 0.000 1.063 107 V HN 0.734 nan 8.190 nan 0.000 0.447 108 G N 0.408 109.244 108.800 0.060 0.000 2.160 108 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 108 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 108 G C 0.085 174.971 174.900 -0.024 0.000 1.022 108 G CA 0.101 45.214 45.100 0.020 0.000 0.741 108 G HN 1.151 nan 8.290 nan 0.000 0.508 109 C N -0.231 119.032 119.300 -0.061 0.000 2.407 109 C HA 0.845 5.305 4.460 -0.000 0.000 0.366 109 C C 0.939 175.788 174.990 -0.235 0.000 1.213 109 C CA -0.232 58.696 59.018 -0.150 0.000 2.011 109 C CB 1.958 29.560 27.740 -0.230 0.000 2.306 109 C HN 0.509 nan 8.230 nan 0.000 0.527 110 S N 1.632 117.195 115.700 -0.229 0.000 2.060 110 S HA 0.273 4.743 4.470 -0.000 0.000 0.156 110 S C -2.757 171.749 174.600 -0.156 0.000 1.690 110 S CA -0.414 57.666 58.200 -0.201 0.000 1.238 110 S CB 0.095 63.179 63.200 -0.193 0.000 1.150 110 S HN 0.580 nan 8.310 nan 0.000 0.437 111 P HA -0.055 nan 4.420 nan 0.000 0.260 111 P C 0.186 177.422 177.300 -0.105 0.000 1.172 111 P CA 0.111 62.985 63.100 -0.377 0.000 0.760 111 P CB 0.369 31.505 31.700 -0.939 0.000 0.773 112 V N 5.698 125.581 119.914 -0.051 0.000 2.540 112 V HA -0.052 4.068 4.120 -0.000 0.000 0.297 112 V C 1.184 177.271 176.094 -0.011 0.000 1.024 112 V CA 0.692 62.938 62.300 -0.089 0.000 1.105 112 V CB 0.851 32.508 31.823 -0.276 0.000 0.938 112 V HN 0.420 nan 8.190 nan 0.000 0.482 113 V N 6.222 126.148 119.914 0.020 0.000 3.263 113 V HA 0.668 4.788 4.120 -0.000 0.000 0.248 113 V C 0.725 176.830 176.094 0.018 0.000 1.145 113 V CA 1.206 63.520 62.300 0.022 0.000 1.107 113 V CB 0.302 32.128 31.823 0.005 0.000 0.797 113 V HN 1.351 nan 8.190 nan 0.000 0.467 114 A N -0.434 122.415 122.820 0.048 0.000 2.515 114 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 114 A C -1.201 176.464 177.584 0.134 0.000 1.065 114 A CA -0.360 51.713 52.037 0.061 0.000 0.641 114 A CB 1.118 20.128 19.000 0.016 0.000 1.306 114 A HN 0.233 nan 8.150 nan 0.000 0.441 115 E N -0.301 119.987 120.200 0.147 0.000 2.292 115 E HA 0.706 5.056 4.350 -0.000 0.000 0.272 115 E C -2.086 174.691 176.600 0.294 0.000 0.881 115 E CA -0.441 56.077 56.400 0.196 0.000 0.754 115 E CB 1.715 31.455 29.700 0.067 0.000 1.201 115 E HN 0.980 nan 8.360 nan 0.000 0.425 116 F N 2.336 122.387 119.950 0.169 0.000 2.650 116 F HA 0.454 4.981 4.527 0.000 0.000 0.310 116 F C 0.450 176.339 175.800 0.149 0.000 1.112 116 F CA 0.314 58.381 58.000 0.112 0.000 0.986 116 F CB 1.919 40.939 39.000 0.033 0.000 1.285 116 F HN 0.615 nan 8.300 nan 0.000 0.440 117 G N 2.626 110.950 108.800 -0.794 0.000 2.269 117 G HA2 0.116 4.076 3.960 -0.000 0.000 0.277 117 G HA3 0.116 4.076 3.960 -0.000 0.000 0.277 117 G C 1.183 175.897 174.900 -0.309 0.000 1.008 117 G CA 1.195 45.958 45.100 -0.562 0.000 0.774 117 G HN 2.428 nan 8.290 nan 0.000 0.511 118 G N -2.045 106.592 108.800 -0.271 0.000 2.157 118 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 118 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 118 G C 0.035 174.628 174.900 -0.512 0.000 0.979 118 G CA 0.699 45.585 45.100 -0.356 0.000 0.650 118 G HN 1.327 nan 8.290 nan 0.000 0.529 119 H N -0.271 118.728 119.070 -0.118 0.000 2.637 119 H HA 0.504 5.060 4.556 0.000 0.000 0.363 119 H C 0.283 175.520 175.328 -0.151 0.000 1.131 119 H CA -0.654 55.244 56.048 -0.251 0.000 1.183 119 H CB 1.295 30.683 29.762 -0.623 0.000 1.637 119 H HN 0.220 nan 8.280 nan 0.000 0.531 120 R N 1.875 122.312 120.500 -0.106 0.000 2.349 120 R HA 0.318 4.658 4.340 -0.000 0.000 0.299 120 R C -0.869 175.333 176.300 -0.163 0.000 1.027 120 R CA -0.438 55.569 56.100 -0.156 0.000 0.958 120 R CB 0.903 30.912 30.300 -0.486 0.000 1.047 120 R HN 0.465 nan 8.270 nan 0.000 0.468 121 Y N 0.209 120.543 120.300 0.057 0.000 2.429 121 Y HA 0.455 5.005 4.550 -0.000 0.000 0.342 121 Y C 0.335 176.326 175.900 0.151 0.000 1.004 121 Y CA -0.744 57.443 58.100 0.145 0.000 1.075 121 Y CB 2.066 40.576 38.460 0.083 0.000 1.214 121 Y HN 0.627 nan 8.280 nan 0.000 0.455 122 A N 1.642 124.658 122.820 0.326 0.000 2.279 122 A HA 0.629 4.949 4.320 -0.000 0.000 0.303 122 A C 0.109 177.749 177.584 0.093 0.000 1.108 122 A CA -0.422 51.747 52.037 0.220 0.000 0.830 122 A CB 0.218 19.289 19.000 0.117 0.000 1.106 122 A HN 0.778 nan 8.150 nan 0.000 0.493 123 S N 0.320 116.030 115.700 0.016 0.000 2.652 123 S HA 0.822 5.292 4.470 -0.000 0.000 0.267 123 S C 0.732 175.313 174.600 -0.031 0.000 1.201 123 S CA 0.180 58.368 58.200 -0.020 0.000 0.996 123 S CB 0.633 63.796 63.200 -0.062 0.000 1.054 123 S HN 2.699 nan 8.310 nan 0.000 0.561 124 G N -0.004 108.785 108.800 -0.018 0.000 2.472 124 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.205 124 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.205 124 G C -0.702 174.195 174.900 -0.004 0.000 1.270 124 G CA -0.197 44.896 45.100 -0.012 0.000 0.974 124 G HN 1.128 nan 8.290 nan 0.000 0.542 125 M N 0.319 119.914 119.600 -0.007 0.000 2.300 125 M HA 0.688 5.168 4.480 -0.000 0.000 0.348 125 M C -0.703 175.591 176.300 -0.009 0.000 1.151 125 M CA -0.832 54.464 55.300 -0.007 0.000 1.046 125 M CB 1.746 34.343 32.600 -0.004 0.000 1.647 125 M HN 0.617 nan 8.290 nan 0.000 0.451 126 V N 6.641 126.548 119.914 -0.013 0.000 2.378 126 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 126 V C -0.302 175.784 176.094 -0.014 0.000 1.016 126 V CA -0.597 61.695 62.300 -0.013 0.000 0.840 126 V CB 1.475 33.286 31.823 -0.020 0.000 0.994 126 V HN 0.794 nan 8.190 nan 0.000 0.431 127 I N 4.895 125.465 120.570 -0.000 0.000 2.336 127 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 127 I C -0.440 175.688 176.117 0.018 0.000 0.991 127 I CA -0.645 60.663 61.300 0.013 0.000 1.227 127 I CB 1.944 39.960 38.000 0.026 0.000 1.366 127 I HN 0.291 nan 8.210 nan 0.000 0.466 128 V N 6.177 126.098 119.914 0.012 0.000 2.328 128 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 128 V C 0.154 176.312 176.094 0.107 0.000 1.021 128 V CA -0.020 62.297 62.300 0.029 0.000 0.838 128 V CB 1.185 32.956 31.823 -0.085 0.000 0.999 128 V HN 0.884 nan 8.190 nan 0.000 0.447 129 T N 2.895 117.554 114.554 0.176 0.000 2.587 129 T HA 0.882 5.232 4.350 -0.000 0.000 0.282 129 T C -0.279 174.527 174.700 0.176 0.000 1.018 129 T CA 0.284 62.480 62.100 0.161 0.000 1.120 129 T CB 1.609 70.532 68.868 0.092 0.000 1.538 129 T HN 1.641 nan 8.240 nan 0.000 0.480 130 G N 1.051 109.903 108.800 0.086 0.000 2.406 130 G HA2 0.220 4.180 3.960 -0.000 0.000 0.680 130 G HA3 0.220 4.180 3.960 -0.000 0.000 0.680 130 G C -1.504 173.398 174.900 0.003 0.000 1.338 130 G CA -0.432 44.681 45.100 0.022 0.000 0.941 130 G HN 0.641 nan 8.290 nan 0.000 0.633 131 K N 0.446 120.829 120.400 -0.028 0.000 2.358 131 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 131 K C 0.491 177.060 176.600 -0.052 0.000 0.956 131 K CA 0.191 56.464 56.287 -0.024 0.000 0.834 131 K CB 1.256 33.746 32.500 -0.016 0.000 1.102 131 K HN 1.900 nan 8.250 nan 0.000 0.431 132 G N 1.993 110.766 108.800 -0.046 0.000 2.336 132 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.286 132 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.286 132 G C -0.419 174.458 174.900 -0.039 0.000 1.269 132 G CA -0.643 44.419 45.100 -0.062 0.000 0.873 132 G HN 0.501 nan 8.290 nan 0.000 0.494 133 N N 0.157 118.831 118.700 -0.044 0.000 2.290 133 N HA 0.039 4.779 4.740 -0.000 0.000 0.179 133 N C 1.143 176.673 175.510 0.033 0.000 1.016 133 N CA 0.808 53.855 53.050 -0.005 0.000 0.871 133 N CB -0.124 38.361 38.487 -0.003 0.000 0.987 133 N HN 0.371 nan 8.380 nan 0.000 0.431 134 S N 0.686 116.377 115.700 -0.015 0.000 2.546 134 S HA 0.203 4.673 4.470 -0.000 0.000 0.290 134 S C 0.813 175.566 174.600 0.254 0.000 1.262 134 S CA -0.419 57.832 58.200 0.086 0.000 1.083 134 S CB 0.475 63.529 63.200 -0.245 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.605 111.619 108.800 0.357 0.000 2.380 135 G HA2 0.293 4.253 3.960 -0.000 0.000 0.262 135 G HA3 0.293 4.253 3.960 -0.000 0.000 0.262 135 G C 0.486 175.602 174.900 0.360 0.000 1.243 135 G CA -0.628 44.659 45.100 0.313 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.138 121.698 120.400 0.267 0.000 2.116 136 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 136 K C 2.733 179.361 176.600 0.048 0.000 1.052 136 K CA 1.253 57.633 56.287 0.155 0.000 0.952 136 K CB -0.297 32.287 32.500 0.140 0.000 0.729 136 K HN 0.469 nan 8.250 nan 0.000 0.446 137 T N 1.485 116.103 114.554 0.107 0.000 2.684 137 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 137 T C -1.030 173.772 174.700 0.171 0.000 1.036 137 T CA 1.453 63.636 62.100 0.139 0.000 1.148 137 T CB -0.865 68.108 68.868 0.176 0.000 0.863 137 T HN 0.124 nan 8.240 nan 0.000 0.436 138 P HA 0.005 nan 4.420 nan 0.000 0.218 138 P C 1.657 178.946 177.300 -0.018 0.000 1.149 138 P CA 0.459 63.648 63.100 0.148 0.000 0.817 138 P CB -0.109 31.758 31.700 0.279 0.000 0.785 139 L N 0.400 121.535 121.223 -0.147 0.000 2.056 139 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 139 L C 2.095 178.738 176.870 -0.379 0.000 1.078 139 L CA 2.076 56.670 54.840 -0.411 0.000 0.749 139 L CB -1.192 40.350 42.059 -0.861 0.000 0.901 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.822 116.911 119.914 -0.302 0.000 2.407 140 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 140 V C 2.529 178.366 176.094 -0.427 0.000 1.055 140 V CA 1.481 63.574 62.300 -0.346 0.000 1.049 140 V CB -1.241 30.404 31.823 -0.296 0.000 0.662 140 V HN 0.447 nan 8.190 nan 0.000 0.455 141 H N 0.891 119.815 119.070 -0.243 0.000 2.395 141 H HA 0.153 4.709 4.556 -0.000 0.000 0.299 141 H C 2.496 177.588 175.328 -0.394 0.000 1.070 141 H CA 1.813 57.691 56.048 -0.283 0.000 1.356 141 H CB -0.104 29.628 29.762 -0.050 0.000 1.401 141 H HN 0.583 nan 8.280 nan 0.000 0.524 142 A N 0.876 123.572 122.820 -0.206 0.000 1.929 142 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 142 A C 2.426 179.762 177.584 -0.414 0.000 1.176 142 A CA 0.883 52.763 52.037 -0.261 0.000 0.628 142 A CB -0.570 18.292 19.000 -0.230 0.000 0.816 142 A HN 0.260 nan 8.150 nan 0.000 0.444 143 L N 0.001 120.948 121.223 -0.460 0.000 2.156 143 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 143 L C 2.348 178.866 176.870 -0.586 0.000 1.095 143 L CA 1.855 56.379 54.840 -0.527 0.000 0.770 143 L CB -0.875 40.907 42.059 -0.461 0.000 0.914 143 L HN 0.307 nan 8.230 nan 0.000 0.439 144 G N -1.260 107.123 108.800 -0.695 0.000 2.404 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 144 G C 1.504 175.932 174.900 -0.788 0.000 1.174 144 G CA 0.616 45.165 45.100 -0.918 0.000 0.780 144 G HN 0.393 nan 8.290 nan 0.000 0.537 145 E N 1.109 120.877 120.200 -0.720 0.000 2.072 145 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 145 E C 2.809 179.233 176.600 -0.295 0.000 0.985 145 E CA 1.166 57.424 56.400 -0.236 0.000 0.801 145 E CB -0.333 29.317 29.700 -0.083 0.000 0.750 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 A N 1.301 123.809 122.820 -0.521 0.000 1.873 146 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 146 A C 2.434 179.649 177.584 -0.614 0.000 1.186 146 A CA 1.228 52.767 52.037 -0.830 0.000 0.616 146 A CB -0.684 17.360 19.000 -1.593 0.000 0.823 146 A HN 0.302 nan 8.150 nan 0.000 0.442 147 L N -0.725 120.180 121.223 -0.529 0.000 2.291 147 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 147 L C 2.699 179.450 176.870 -0.199 0.000 1.120 147 L CA 0.724 55.360 54.840 -0.341 0.000 0.799 147 L CB -0.785 41.061 42.059 -0.355 0.000 0.925 147 L HN 0.500 nan 8.230 nan 0.000 0.446 148 G N -0.291 108.400 108.800 -0.180 0.000 2.422 148 G HA2 0.080 4.040 3.960 -0.000 0.000 0.218 148 G HA3 0.080 4.040 3.960 -0.000 0.000 0.218 148 G C 1.291 176.163 174.900 -0.046 0.000 1.146 148 G CA 0.852 45.908 45.100 -0.072 0.000 0.769 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 G N 0.540 109.307 108.800 -0.055 0.000 2.677 149 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.321 149 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.321 149 G C 1.267 176.175 174.900 0.014 0.000 1.181 149 G CA 1.037 46.133 45.100 -0.006 0.000 0.965 149 G HN 0.525 nan 8.290 nan 0.000 0.548 150 K N 1.390 121.802 120.400 0.020 0.000 2.305 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 150 K C 0.114 176.727 176.600 0.022 0.000 1.047 150 K CA 0.870 57.171 56.287 0.024 0.000 0.976 150 K CB 0.031 32.548 32.500 0.028 0.000 0.765 150 K HN 0.478 nan 8.250 nan 0.000 0.474 151 D N 1.126 121.536 120.400 0.018 0.000 2.277 151 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 151 D C -0.200 176.112 176.300 0.020 0.000 1.032 151 D CA -0.274 53.739 54.000 0.021 0.000 0.947 151 D CB 1.252 42.064 40.800 0.021 0.000 1.159 151 D HN -0.147 nan 8.370 nan 0.000 0.460 152 K N 0.349 120.750 120.400 0.002 0.000 2.168 152 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 152 K C -0.346 176.228 176.600 -0.044 0.000 1.010 152 K CA -0.496 55.761 56.287 -0.050 0.000 0.929 152 K CB 0.608 33.032 32.500 -0.127 0.000 0.998 152 K HN 0.431 nan 8.250 nan 0.000 0.479 153 Y N -1.422 118.802 120.300 -0.125 0.000 2.457 153 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 153 Y C -0.566 175.206 175.900 -0.214 0.000 1.119 153 Y CA -1.471 56.532 58.100 -0.162 0.000 1.143 153 Y CB 0.978 39.350 38.460 -0.147 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.799 124.512 122.820 -0.178 0.000 2.309 154 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 154 A C -0.535 177.010 177.584 -0.065 0.000 1.165 154 A CA -0.603 51.264 52.037 -0.283 0.000 0.821 154 A CB 0.248 19.021 19.000 -0.377 0.000 1.102 154 A HN 0.807 nan 8.150 nan 0.000 0.500 155 T N 2.133 116.633 114.554 -0.090 0.000 2.786 155 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 155 T C -0.546 174.145 174.700 -0.014 0.000 0.992 155 T CA -0.247 61.859 62.100 0.010 0.000 0.954 155 T CB 1.020 69.938 68.868 0.084 0.000 0.934 155 T HN 0.394 nan 8.240 nan 0.000 0.440 156 V N 5.202 125.126 119.914 0.017 0.000 2.350 156 V HA 0.438 4.558 4.120 -0.000 0.000 0.276 156 V C 0.355 176.507 176.094 0.097 0.000 1.028 156 V CA -0.758 61.571 62.300 0.050 0.000 0.860 156 V CB 1.001 32.868 31.823 0.074 0.000 0.990 156 V HN 0.694 nan 8.190 nan 0.000 0.453 157 R N 4.096 124.607 120.500 0.018 0.000 2.346 157 R HA 0.670 5.010 4.340 -0.000 0.000 0.311 157 R C -1.311 175.076 176.300 0.144 0.000 0.983 157 R CA -0.458 55.585 56.100 -0.094 0.000 0.880 157 R CB 1.833 31.711 30.300 -0.703 0.000 1.100 157 R HN 0.591 nan 8.270 nan 0.000 0.453 158 F N 0.162 120.174 119.950 0.104 0.000 2.615 158 F HA 0.362 4.889 4.527 -0.000 0.000 0.312 158 F C 0.296 176.146 175.800 0.083 0.000 1.119 158 F CA -0.355 57.651 58.000 0.011 0.000 0.979 158 F CB 1.951 40.655 39.000 -0.495 0.000 1.266 158 F HN 0.711 nan 8.300 nan 0.000 0.444 159 G N 3.221 111.573 108.800 -0.747 0.000 2.356 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.296 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.296 159 G C -0.521 174.156 174.900 -0.373 0.000 1.022 159 G CA 0.681 45.346 45.100 -0.725 0.000 0.961 159 G HN 0.729 nan 8.290 nan 0.000 0.510 160 E N -0.401 119.590 120.200 -0.348 0.000 2.266 160 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 160 E C -2.001 174.331 176.600 -0.447 0.000 0.879 160 E CA -2.293 53.795 56.400 -0.519 0.000 0.762 160 E CB 1.920 31.046 29.700 -0.958 0.000 1.199 160 E HN -0.009 nan 8.360 nan 0.000 0.422 161 P HA 0.119 nan 4.420 nan 0.000 0.228 161 P C -0.911 176.283 177.300 -0.175 0.000 1.748 161 P CA -0.033 62.955 63.100 -0.187 0.000 0.909 161 P CB -0.108 31.512 31.700 -0.132 0.000 1.882 162 L N 0.288 121.372 121.223 -0.232 0.000 2.301 162 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 162 L C 0.839 177.760 176.870 0.085 0.000 1.016 162 L CA -1.144 53.634 54.840 -0.104 0.000 0.821 162 L CB 1.515 43.463 42.059 -0.186 0.000 1.346 162 L HN 0.025 nan 8.230 nan 0.000 0.429 163 S N -0.390 115.374 115.700 0.106 0.000 2.560 163 S HA 0.401 4.871 4.470 -0.000 0.000 0.284 163 S C 1.047 175.754 174.600 0.179 0.000 1.327 163 S CA 0.209 58.478 58.200 0.115 0.000 1.055 163 S CB 0.530 63.771 63.200 0.067 0.000 0.868 163 S HN 1.470 nan 8.310 nan 0.000 0.506 164 G N 1.241 110.114 108.800 0.121 0.000 2.168 164 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 164 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 164 G C -0.145 174.797 174.900 0.070 0.000 0.977 164 G CA 0.496 45.642 45.100 0.077 0.000 0.659 164 G HN 0.844 nan 8.290 nan 0.000 0.533 165 Y N 0.906 121.218 120.300 0.020 0.000 2.359 165 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 165 Y C 0.898 176.824 175.900 0.042 0.000 1.058 165 Y CA -0.174 57.943 58.100 0.028 0.000 1.244 165 Y CB 0.736 39.191 38.460 -0.008 0.000 1.187 165 Y HN 0.307 nan 8.280 nan 0.000 0.510 166 N N 1.059 119.857 118.700 0.163 0.000 2.518 166 N HA 0.055 4.795 4.740 -0.000 0.000 0.266 166 N C 0.379 176.042 175.510 0.255 0.000 1.196 166 N CA 0.334 53.505 53.050 0.201 0.000 0.947 166 N CB 0.827 39.444 38.487 0.217 0.000 1.098 166 N HN 0.675 nan 8.380 nan 0.000 0.450 167 T N -1.639 113.037 114.554 0.203 0.000 3.111 167 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 167 T C -0.214 174.684 174.700 0.330 0.000 0.983 167 T CA -0.525 61.631 62.100 0.093 0.000 0.900 167 T CB -0.192 68.660 68.868 -0.026 0.000 1.132 167 T HN 0.451 nan 8.240 nan 0.000 0.531 168 D N 0.794 121.432 120.400 0.397 0.000 2.317 168 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 168 D C 0.456 177.003 176.300 0.412 0.000 1.112 168 D CA -0.791 53.422 54.000 0.357 0.000 0.840 168 D CB 0.947 41.880 40.800 0.221 0.000 1.078 168 D HN 0.059 nan 8.370 nan 0.000 0.486 169 F N 4.964 125.093 119.950 0.298 0.000 2.120 169 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 169 F C 1.669 177.534 175.800 0.109 0.000 1.095 169 F CA 1.520 59.605 58.000 0.142 0.000 1.249 169 F CB 0.077 39.185 39.000 0.180 0.000 0.995 169 F HN 0.384 nan 8.300 nan 0.000 0.480 170 N N 0.094 118.922 118.700 0.213 0.000 2.244 170 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 170 N C 1.987 177.497 175.510 0.000 0.000 1.016 170 N CA 1.457 54.568 53.050 0.103 0.000 0.866 170 N CB -0.601 37.995 38.487 0.183 0.000 0.980 170 N HN 0.253 nan 8.380 nan 0.000 0.430 171 V N 0.802 120.739 119.914 0.039 0.000 2.548 171 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 171 V C 1.916 177.988 176.094 -0.037 0.000 1.055 171 V CA 0.847 63.164 62.300 0.028 0.000 1.065 171 V CB -0.608 31.266 31.823 0.084 0.000 0.681 171 V HN 0.135 nan 8.190 nan 0.000 0.462 172 F N 1.827 121.569 119.950 -0.347 0.000 2.102 172 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 172 F C 2.315 177.800 175.800 -0.525 0.000 1.105 172 F CA 2.162 59.818 58.000 -0.574 0.000 1.239 172 F CB -0.602 37.664 39.000 -1.223 0.000 0.991 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 V N -1.848 117.635 119.914 -0.718 0.000 2.759 173 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 173 V C 2.161 178.014 176.094 -0.402 0.000 1.080 173 V CA 2.165 64.067 62.300 -0.662 0.000 1.101 173 V CB -0.933 30.622 31.823 -0.448 0.000 0.698 173 V HN 0.447 nan 8.190 nan 0.000 0.477 174 D N 0.720 120.978 120.400 -0.236 0.000 2.097 174 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 174 D C 1.735 177.891 176.300 -0.239 0.000 0.984 174 D CA 1.725 55.661 54.000 -0.106 0.000 0.826 174 D CB -0.011 40.804 40.800 0.026 0.000 0.973 174 D HN 0.484 nan 8.370 nan 0.000 0.460 175 D N 0.432 120.695 120.400 -0.228 0.000 2.144 175 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 175 D C 2.280 178.411 176.300 -0.283 0.000 0.984 175 D CA 0.448 54.328 54.000 -0.201 0.000 0.834 175 D CB -0.172 40.554 40.800 -0.123 0.000 0.955 175 D HN 0.394 nan 8.370 nan 0.000 0.465 176 I N 1.066 121.373 120.570 -0.440 0.000 2.202 176 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 176 I C 2.509 178.400 176.117 -0.377 0.000 1.091 176 I CA 0.888 61.927 61.300 -0.435 0.000 1.368 176 I CB -0.235 37.390 38.000 -0.625 0.000 1.058 176 I HN -0.085 nan 8.210 nan 0.000 0.410 177 A N 1.031 123.553 122.820 -0.496 0.000 1.883 177 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 177 A C 2.448 179.721 177.584 -0.519 0.000 1.186 177 A CA 2.042 53.702 52.037 -0.629 0.000 0.624 177 A CB -0.725 17.587 19.000 -1.147 0.000 0.822 177 A HN 0.381 nan 8.150 nan 0.000 0.444 178 R N -0.370 119.844 120.500 -0.476 0.000 2.081 178 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 178 R C 2.255 178.495 176.300 -0.100 0.000 1.131 178 R CA 1.546 57.487 56.100 -0.263 0.000 0.960 178 R CB -0.446 29.750 30.300 -0.173 0.000 0.856 178 R HN 0.422 nan 8.270 nan 0.000 0.436 179 A N 0.989 123.764 122.820 -0.075 0.000 1.902 179 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 179 A C 2.226 179.865 177.584 0.092 0.000 1.181 179 A CA 1.660 53.735 52.037 0.063 0.000 0.623 179 A CB -0.433 18.564 19.000 -0.006 0.000 0.818 179 A HN 0.387 nan 8.150 nan 0.000 0.443 180 M N -0.896 118.719 119.600 0.025 0.000 2.319 180 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 180 M C 1.875 178.317 176.300 0.237 0.000 1.068 180 M CA 0.966 56.349 55.300 0.139 0.000 1.118 180 M CB -0.347 32.318 32.600 0.108 0.000 1.395 180 M HN 0.344 nan 8.290 nan 0.000 0.435 181 L N -0.525 120.773 121.223 0.125 0.000 2.240 181 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 181 L C 1.909 178.809 176.870 0.050 0.000 1.106 181 L CA 1.061 55.985 54.840 0.140 0.000 0.793 181 L CB -0.100 41.983 42.059 0.040 0.000 0.927 181 L HN 0.375 nan 8.230 nan 0.000 0.446 182 Q N -2.171 117.618 119.800 -0.019 0.000 2.214 182 Q HA 0.211 4.551 4.340 -0.000 0.000 0.229 182 Q C -0.394 175.303 176.000 -0.505 0.000 0.835 182 Q CA 0.028 55.677 55.803 -0.257 0.000 0.953 182 Q CB 1.123 29.619 28.738 -0.404 0.000 1.131 182 Q HN 0.415 nan 8.270 nan 0.000 0.501 183 H N -1.081 118.108 119.070 0.198 0.000 2.895 183 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 183 H C -0.001 175.226 175.328 -0.167 0.000 1.174 183 H CA -0.543 55.546 56.048 0.067 0.000 1.144 183 H CB 1.872 31.628 29.762 -0.010 0.000 1.793 183 H HN -0.079 nan 8.280 nan 0.000 0.551 184 R N 0.841 121.029 120.500 -0.521 0.000 2.100 184 R HA 0.128 4.468 4.340 -0.000 0.000 0.220 184 R C -0.208 175.878 176.300 -0.357 0.000 1.091 184 R CA 0.620 56.132 56.100 -0.980 0.000 0.986 184 R CB 0.505 30.092 30.300 -1.188 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.308 122.112 119.914 -0.183 0.000 2.407 185 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 185 V C -0.503 175.574 176.094 -0.029 0.000 1.018 185 V CA -0.585 61.651 62.300 -0.105 0.000 0.842 185 V CB 1.681 33.444 31.823 -0.100 0.000 0.996 185 V HN 0.099 nan 8.190 nan 0.000 0.426 186 I N 4.738 125.285 120.570 -0.039 0.000 2.509 186 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 186 I C -0.699 175.392 176.117 -0.044 0.000 1.020 186 I CA -0.982 60.309 61.300 -0.016 0.000 1.088 186 I CB 2.399 40.391 38.000 -0.013 0.000 1.267 186 I HN 0.244 nan 8.210 nan 0.000 0.430 187 V N 6.775 126.678 119.914 -0.018 0.000 2.495 187 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 187 V C -0.165 175.914 176.094 -0.025 0.000 1.031 187 V CA -0.453 61.799 62.300 -0.081 0.000 0.871 187 V CB 2.097 33.818 31.823 -0.170 0.000 0.988 187 V HN 0.473 nan 8.190 nan 0.000 0.432 188 I N 3.950 124.518 120.570 -0.002 0.000 2.354 188 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 188 I C -0.648 175.528 176.117 0.099 0.000 1.007 188 I CA -0.338 61.022 61.300 0.101 0.000 1.167 188 I CB 1.567 39.667 38.000 0.166 0.000 1.320 188 I HN 0.523 nan 8.210 nan 0.000 0.458 189 D N 5.924 126.404 120.400 0.134 0.000 2.396 189 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 189 D C -0.326 176.096 176.300 0.203 0.000 1.121 189 D CA 0.492 54.583 54.000 0.152 0.000 0.853 189 D CB 0.816 41.742 40.800 0.210 0.000 1.043 189 D HN 0.500 nan 8.370 nan 0.000 0.500 190 S N 3.356 119.140 115.700 0.140 0.000 3.225 190 S HA -0.133 4.337 4.470 -0.000 0.000 0.812 190 S C 0.399 175.080 174.600 0.134 0.000 0.610 190 S CA -0.435 57.827 58.200 0.104 0.000 1.518 190 S CB -1.120 62.111 63.200 0.052 0.000 1.023 190 S HN 0.602 nan 8.310 nan 0.000 0.891 191 L N 3.335 124.636 121.223 0.129 0.000 2.611 191 L HA 0.173 4.513 4.340 -0.000 0.000 0.229 191 L C 1.470 178.421 176.870 0.134 0.000 1.137 191 L CA 0.183 55.124 54.840 0.168 0.000 0.901 191 L CB -0.165 41.983 42.059 0.150 0.000 1.098 191 L HN 0.644 nan 8.230 nan 0.000 0.456 192 K N 0.175 120.618 120.400 0.071 0.000 2.188 192 K HA -0.070 4.250 4.320 -0.000 0.000 0.246 192 K C 0.652 177.270 176.600 0.030 0.000 1.026 192 K CA 0.304 56.605 56.287 0.025 0.000 0.871 192 K CB 0.491 32.970 32.500 -0.034 0.000 1.042 192 K HN 0.121 nan 8.250 nan 0.000 0.509 193 N N -1.819 116.884 118.700 0.006 0.000 3.078 193 N HA -0.270 4.470 4.740 -0.000 0.000 0.221 193 N C 0.233 175.824 175.510 0.136 0.000 0.163 193 N CA 1.685 54.753 53.050 0.030 0.000 3.866 193 N CB -1.626 36.818 38.487 -0.071 0.000 1.005 193 N HN 0.471 nan 8.380 nan 0.000 0.246 194 V N 3.210 123.276 119.914 0.253 0.000 3.051 194 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 194 V C 1.380 177.575 176.094 0.169 0.000 1.083 194 V CA 0.146 62.604 62.300 0.264 0.000 1.104 194 V CB -0.084 31.986 31.823 0.411 0.000 1.027 194 V HN 0.396 nan 8.190 nan 0.000 0.483 208 S N 5.778 121.441 115.700 -0.061 0.000 2.584 208 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 208 S C 1.191 175.760 174.600 -0.051 0.000 1.346 208 S CA -0.204 57.940 58.200 -0.093 0.000 1.018 208 S CB 1.231 64.317 63.200 -0.189 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.338 121.818 120.500 -0.033 0.000 2.096 209 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 209 R C 2.545 178.891 176.300 0.077 0.000 1.127 209 R CA 1.379 57.504 56.100 0.041 0.000 0.968 209 R CB -1.123 29.193 30.300 0.027 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.686 109.467 108.800 -0.031 0.000 2.421 210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G C 1.547 176.451 174.900 0.007 0.000 1.171 210 G CA 0.789 45.895 45.100 0.009 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.276 122.925 122.820 -0.285 0.000 1.902 211 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 211 A C 2.192 179.861 177.584 0.142 0.000 1.181 211 A CA 1.632 53.642 52.037 -0.045 0.000 0.623 211 A CB -0.562 18.375 19.000 -0.106 0.000 0.818 211 A HN 0.389 nan 8.150 nan 0.000 0.443 212 F N 1.177 121.128 119.950 0.002 0.000 2.146 212 F HA -0.151 4.376 4.527 0.000 0.000 0.298 212 F C 1.814 177.647 175.800 0.055 0.000 1.096 212 F CA 1.957 59.975 58.000 0.030 0.000 1.275 212 F CB -0.151 38.855 39.000 0.010 0.000 1.008 212 F HN 0.236 nan 8.300 nan 0.000 0.480 213 D N 0.445 120.919 120.400 0.123 0.000 2.097 213 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 213 D C 2.534 178.831 176.300 -0.005 0.000 0.989 213 D CA 1.060 55.088 54.000 0.046 0.000 0.827 213 D CB -0.711 40.164 40.800 0.125 0.000 0.966 213 D HN 0.239 nan 8.370 nan 0.000 0.456 214 L N 0.988 122.263 121.223 0.086 0.000 2.012 214 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 214 L C 2.286 179.161 176.870 0.008 0.000 1.073 214 L CA 1.337 56.225 54.840 0.080 0.000 0.748 214 L CB -0.827 41.375 42.059 0.238 0.000 0.891 214 L HN 0.075 nan 8.230 nan 0.000 0.431 215 L N 0.322 121.537 121.223 -0.014 0.000 2.127 215 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 215 L C 2.566 179.355 176.870 -0.134 0.000 1.089 215 L CA 2.287 57.090 54.840 -0.063 0.000 0.757 215 L CB -0.618 41.390 42.059 -0.085 0.000 0.899 215 L HN 0.528 nan 8.230 nan 0.000 0.434 216 S N -3.211 112.354 115.700 -0.225 0.000 2.556 216 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 216 S C 1.146 175.688 174.600 -0.097 0.000 0.970 216 S CA 0.123 58.204 58.200 -0.199 0.000 0.912 216 S CB -0.113 62.886 63.200 -0.334 0.000 0.790 216 S HN 0.432 nan 8.310 nan 0.000 0.504 217 D N 1.450 121.808 120.400 -0.070 0.000 2.525 217 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 217 D C 1.702 177.984 176.300 -0.030 0.000 1.000 217 D CA 0.066 54.044 54.000 -0.035 0.000 0.923 217 D CB -0.298 40.482 40.800 -0.034 0.000 1.101 217 D HN 0.319 nan 8.370 nan 0.000 0.493 218 I N 1.531 122.076 120.570 -0.042 0.000 2.185 218 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 218 I C 2.098 178.212 176.117 -0.005 0.000 1.088 218 I CA 1.719 62.995 61.300 -0.040 0.000 1.347 218 I CB -0.039 37.933 38.000 -0.047 0.000 1.041 218 I HN 0.010 nan 8.210 nan 0.000 0.415 219 G N -0.182 108.617 108.800 -0.002 0.000 2.421 219 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 219 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 219 G C 1.720 176.640 174.900 0.033 0.000 1.171 219 G CA 0.719 45.824 45.100 0.008 0.000 0.775 219 G HN 0.566 nan 8.290 nan 0.000 0.543 220 A N 0.413 123.260 122.820 0.045 0.000 1.930 220 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 220 A C 2.464 180.151 177.584 0.172 0.000 1.175 220 A CA 1.672 53.762 52.037 0.087 0.000 0.627 220 A CB -0.321 18.730 19.000 0.085 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.470 119.225 119.600 0.159 0.000 2.086 221 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 221 M C 2.567 179.127 176.300 0.434 0.000 1.067 221 M CA 1.586 57.059 55.300 0.287 0.000 1.116 221 M CB -0.434 32.155 32.600 -0.017 0.000 1.348 221 M HN 0.463 nan 8.290 nan 0.000 0.407 222 A N 0.342 123.291 122.820 0.215 0.000 1.877 222 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 222 A C 2.370 180.034 177.584 0.133 0.000 1.186 222 A CA 1.930 54.074 52.037 0.180 0.000 0.620 222 A CB -1.041 18.008 19.000 0.081 0.000 0.822 222 A HN 0.501 nan 8.150 nan 0.000 0.443 223 A N -0.693 122.167 122.820 0.066 0.000 1.933 223 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 223 A C 2.414 179.962 177.584 -0.061 0.000 1.175 223 A CA 2.043 54.050 52.037 -0.050 0.000 0.628 223 A CB -0.760 18.200 19.000 -0.067 0.000 0.814 223 A HN 0.444 nan 8.150 nan 0.000 0.444 224 S N -0.933 114.838 115.700 0.118 0.000 2.383 224 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 224 S C 2.087 176.800 174.600 0.188 0.000 1.026 224 S CA 1.552 59.862 58.200 0.183 0.000 0.981 224 S CB -0.227 63.107 63.200 0.222 0.000 0.818 224 S HN 0.657 nan 8.310 nan 0.000 0.472 225 R N 0.874 121.452 120.500 0.130 0.000 2.119 225 R HA 0.100 4.439 4.340 -0.000 0.000 0.222 225 R C 1.287 177.780 176.300 0.322 0.000 1.088 225 R CA 1.371 57.522 56.100 0.086 0.000 0.984 225 R CB -0.411 30.014 30.300 0.208 0.000 0.884 225 R HN 0.393 nan 8.270 nan 0.000 0.447 226 G N -0.827 108.105 108.800 0.219 0.000 2.134 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 226 G C 0.184 175.230 174.900 0.243 0.000 0.993 226 G CA 0.088 45.300 45.100 0.186 0.000 0.669 226 G HN 0.583 nan 8.290 nan 0.000 0.519 227 C N -0.943 118.486 119.300 0.215 0.000 2.349 227 C HA 0.918 5.378 4.460 -0.000 0.000 0.361 227 C C 0.686 175.687 174.990 0.019 0.000 1.189 227 C CA -0.971 58.090 59.018 0.072 0.000 2.155 227 C CB 1.802 29.623 27.740 0.136 0.000 2.336 227 C HN 1.025 nan 8.230 nan 0.000 0.540 228 V N 2.087 121.979 119.914 -0.037 0.000 2.495 228 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 228 V C -0.627 175.442 176.094 -0.042 0.000 1.031 228 V CA -0.229 62.051 62.300 -0.034 0.000 0.871 228 V CB 1.766 33.559 31.823 -0.050 0.000 0.988 228 V HN 0.904 nan 8.190 nan 0.000 0.432 229 V N 8.390 128.286 119.914 -0.029 0.000 2.328 229 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 229 V C 0.006 176.072 176.094 -0.046 0.000 1.021 229 V CA -0.336 61.943 62.300 -0.035 0.000 0.838 229 V CB 1.377 33.187 31.823 -0.021 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.447 230 I N 4.928 125.452 120.570 -0.076 0.000 2.307 230 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 230 I C 0.484 176.556 176.117 -0.076 0.000 1.054 230 I CA -0.119 61.120 61.300 -0.101 0.000 1.218 230 I CB 1.143 39.035 38.000 -0.181 0.000 1.398 230 I HN 0.635 nan 8.210 nan 0.000 0.475 231 A N 4.920 127.719 122.820 -0.035 0.000 2.303 231 A HA 0.685 5.005 4.320 -0.000 0.000 0.320 231 A C 0.142 177.731 177.584 0.009 0.000 1.192 231 A CA -0.548 51.495 52.037 0.009 0.000 0.821 231 A CB 0.992 20.026 19.000 0.056 0.000 1.188 231 A HN 0.684 nan 8.150 nan 0.000 0.492 232 S N 1.565 117.277 115.700 0.019 0.000 2.562 232 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 232 S C -0.597 174.039 174.600 0.060 0.000 1.281 232 S CA -0.443 57.776 58.200 0.031 0.000 1.045 232 S CB 1.120 64.339 63.200 0.031 0.000 0.962 232 S HN 1.447 nan 8.310 nan 0.000 0.503 233 L N 2.412 123.674 121.223 0.065 0.000 2.555 233 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 233 L C -1.653 175.257 176.870 0.066 0.000 0.972 233 L CA -0.447 54.433 54.840 0.066 0.000 0.876 233 L CB 1.318 43.417 42.059 0.066 0.000 1.216 233 L HN 0.765 nan 8.230 nan 0.000 0.415 234 N N 6.386 125.118 118.700 0.055 0.000 2.444 234 N HA 0.468 5.208 4.740 -0.000 0.000 0.271 234 N C -2.178 173.355 175.510 0.037 0.000 1.069 234 N CA -1.169 51.910 53.050 0.049 0.000 0.965 234 N CB 1.140 39.650 38.487 0.038 0.000 1.092 234 N HN 0.440 nan 8.380 nan 0.000 0.476 235 P HA 0.015 nan 4.420 nan 0.000 0.261 235 P C 0.161 177.471 177.300 0.017 0.000 1.650 235 P CA 0.045 63.161 63.100 0.026 0.000 0.846 235 P CB -0.171 31.544 31.700 0.024 0.000 1.758 236 T N -0.023 114.540 114.554 0.015 0.000 2.217 236 T HA -0.208 4.142 4.350 -0.000 0.000 0.206 236 T C 1.015 175.718 174.700 0.004 0.000 1.634 236 T CA 1.446 63.550 62.100 0.007 0.000 1.183 236 T CB -1.038 67.831 68.868 0.001 0.000 0.861 236 T HN 0.364 nan 8.240 nan 0.000 0.392 237 S N 1.621 117.323 115.700 0.004 0.000 2.593 237 S HA -0.042 4.428 4.470 -0.000 0.000 0.300 237 S C 0.630 175.233 174.600 0.005 0.000 1.267 237 S CA -0.081 58.120 58.200 0.003 0.000 1.065 237 S CB -0.371 62.832 63.200 0.004 0.000 0.807 237 S HN 0.447 nan 8.310 nan 0.000 0.499 238 N N 3.102 121.803 118.700 0.003 0.000 2.378 238 N HA 0.045 4.785 4.740 -0.000 0.000 0.243 238 N C -1.008 174.504 175.510 0.003 0.000 1.137 238 N CA -0.166 52.886 53.050 0.003 0.000 0.862 238 N CB 0.196 38.683 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.497 121.900 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 239 D C 1.217 177.522 176.300 0.008 0.000 1.190 239 D CA -0.494 53.509 54.000 0.005 0.000 0.867 239 D CB 0.573 41.376 40.800 0.005 0.000 1.050 239 D HN 0.216 nan 8.370 nan 0.000 0.491 240 D N 3.671 124.075 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 -0.000 0.000 0.213 240 D C 1.196 177.503 176.300 0.012 0.000 0.982 240 D CA 0.927 54.932 54.000 0.009 0.000 0.931 240 D CB 0.022 40.826 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.216 121.624 120.400 0.012 0.000 2.262 241 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 241 K C 2.432 179.046 176.600 0.023 0.000 1.049 241 K CA 0.806 57.102 56.287 0.016 0.000 0.979 241 K CB -0.318 32.189 32.500 0.012 0.000 0.773 241 K HN 0.409 nan 8.250 nan 0.000 0.474 242 I N -2.433 118.150 120.570 0.022 0.000 4.035 242 I HA 0.111 4.281 4.170 -0.000 0.000 0.321 242 I C 1.378 177.512 176.117 0.029 0.000 1.289 242 I CA -0.261 61.057 61.300 0.030 0.000 1.236 242 I CB 0.511 38.528 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.694 121.622 119.914 0.022 0.000 2.626 243 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 243 V C 2.494 178.602 176.094 0.023 0.000 1.067 243 V CA 2.034 64.346 62.300 0.020 0.000 1.081 243 V CB -0.693 31.139 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.071 120.144 120.200 0.025 0.000 2.299 244 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 244 E C 1.739 178.361 176.600 0.036 0.000 0.998 244 E CA 0.299 56.715 56.400 0.027 0.000 0.851 244 E CB -0.073 29.642 29.700 0.025 0.000 0.795 244 E HN 0.438 nan 8.360 nan 0.000 0.492 245 L N -0.579 120.669 121.223 0.042 0.000 2.313 245 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 245 L C 1.653 178.553 176.870 0.050 0.000 1.119 245 L CA 1.032 55.905 54.840 0.055 0.000 0.809 245 L CB -0.028 42.069 42.059 0.064 0.000 0.933 245 L HN 0.022 nan 8.230 nan 0.000 0.449 246 V N -0.558 119.380 119.914 0.041 0.000 2.446 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 246 V C 2.395 178.509 176.094 0.033 0.000 1.039 246 V CA 1.468 63.791 62.300 0.039 0.000 1.045 246 V CB -0.503 31.342 31.823 0.036 0.000 0.681 246 V HN 0.390 nan 8.190 nan 0.000 0.459 247 K N -0.040 120.377 120.400 0.028 0.000 2.283 247 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 247 K C 2.075 178.688 176.600 0.023 0.000 1.048 247 K CA 1.232 57.532 56.287 0.023 0.000 0.948 247 K CB 0.039 32.550 32.500 0.019 0.000 0.742 247 K HN 0.374 nan 8.250 nan 0.000 0.458 248 E N 1.351 121.568 120.200 0.029 0.000 2.051 248 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 248 E C 1.829 178.443 176.600 0.023 0.000 0.979 248 E CA 1.243 57.661 56.400 0.029 0.000 0.803 248 E CB -0.141 29.584 29.700 0.042 0.000 0.761 248 E HN 0.190 nan 8.360 nan 0.000 0.451 249 A N 0.138 122.974 122.820 0.027 0.000 1.908 249 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 249 A C 2.435 180.028 177.584 0.015 0.000 1.181 249 A CA 2.147 54.195 52.037 0.019 0.000 0.627 249 A CB -0.850 18.169 19.000 0.031 0.000 0.818 249 A HN 0.307 nan 8.150 nan 0.000 0.445 250 S N -0.992 114.720 115.700 0.020 0.000 2.368 250 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 250 S C 2.087 176.692 174.600 0.007 0.000 1.029 250 S CA 1.278 59.488 58.200 0.016 0.000 0.988 250 S CB -0.311 62.902 63.200 0.022 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.998 121.503 120.500 0.008 0.000 2.062 251 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 251 R C 1.753 178.052 176.300 -0.001 0.000 1.136 251 R CA 1.754 57.856 56.100 0.003 0.000 0.948 251 R CB -0.213 30.091 30.300 0.007 0.000 0.845 251 R HN 0.297 nan 8.270 nan 0.000 0.430 252 S N 0.098 115.799 115.700 0.001 0.000 2.502 252 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 252 S C 0.767 175.361 174.600 -0.010 0.000 1.009 252 S CA -0.203 57.995 58.200 -0.002 0.000 0.908 252 S CB 0.438 63.641 63.200 0.005 0.000 0.801 252 S HN 0.374 nan 8.310 nan 0.000 0.505 253 N N 1.367 120.060 118.700 -0.012 0.000 2.205 253 N HA 0.220 4.960 4.740 -0.000 0.000 0.201 253 N C -0.507 174.995 175.510 -0.015 0.000 1.128 253 N CA 0.143 53.181 53.050 -0.021 0.000 0.867 253 N CB 0.726 39.194 38.487 -0.032 0.000 0.996 253 N HN 0.132 nan 8.380 nan 0.000 0.503 254 S N -0.545 115.148 115.700 -0.012 0.000 2.509 254 S HA 0.313 4.783 4.470 -0.000 0.000 0.297 254 S C 1.086 175.672 174.600 -0.024 0.000 1.118 254 S CA -0.535 57.658 58.200 -0.013 0.000 1.074 254 S CB 2.434 65.630 63.200 -0.006 0.000 1.038 254 S HN 0.047 nan 8.310 nan 0.000 0.498 255 T N 1.726 116.263 114.554 -0.028 0.000 2.937 255 T HA 0.133 4.483 4.350 -0.000 0.000 0.260 255 T C 0.481 175.148 174.700 -0.055 0.000 1.051 255 T CA 0.660 62.731 62.100 -0.047 0.000 1.141 255 T CB 0.114 68.954 68.868 -0.047 0.000 0.879 255 T HN 0.489 nan 8.240 nan 0.000 0.459 256 S N -0.125 115.555 115.700 -0.033 0.000 2.595 256 S HA 0.710 5.180 4.470 -0.000 0.000 0.281 256 S C -1.494 173.098 174.600 -0.014 0.000 1.117 256 S CA -0.767 57.416 58.200 -0.029 0.000 0.873 256 S CB 2.268 65.468 63.200 -0.001 0.000 1.108 256 S HN 0.214 nan 8.310 nan 0.000 0.477 257 L N 2.124 123.338 121.223 -0.015 0.000 2.408 257 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 257 L C -1.696 175.180 176.870 0.009 0.000 0.986 257 L CA -0.713 54.127 54.840 0.001 0.000 0.820 257 L CB 1.794 43.852 42.059 -0.000 0.000 1.303 257 L HN 0.469 nan 8.230 nan 0.000 0.411 258 V N 5.595 125.533 119.914 0.040 0.000 2.409 258 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 258 V C -0.191 176.033 176.094 0.217 0.000 1.017 258 V CA -0.445 61.906 62.300 0.085 0.000 0.841 258 V CB 1.580 33.409 31.823 0.010 0.000 1.003 258 V HN 0.583 nan 8.190 nan 0.000 0.426 259 I N 2.275 122.985 120.570 0.235 0.000 2.569 259 I HA 0.833 5.003 4.170 -0.000 0.000 0.296 259 I C 0.406 176.597 176.117 0.122 0.000 1.028 259 I CA -0.507 60.920 61.300 0.211 0.000 1.082 259 I CB 2.434 40.475 38.000 0.067 0.000 1.264 259 I HN 0.554 nan 8.210 nan 0.000 0.429 260 S N 3.173 118.757 115.700 -0.193 0.000 2.593 260 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 260 S C 0.329 174.698 174.600 -0.385 0.000 1.334 260 S CA 0.025 57.768 58.200 -0.762 0.000 1.015 260 S CB 1.127 63.715 63.200 -1.021 0.000 0.912 260 S HN 0.917 nan 8.310 nan 0.000 0.541 261 T N -1.995 112.320 114.554 -0.397 0.000 2.804 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.272 261 T C 0.070 174.652 174.700 -0.196 0.000 0.986 261 T CA -0.260 61.710 62.100 -0.218 0.000 0.999 261 T CB 0.638 69.414 68.868 -0.153 0.000 1.307 261 T HN 0.577 nan 8.240 nan 0.000 0.586 262 D N -0.461 119.865 120.400 -0.124 0.000 2.349 262 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 262 D C 0.380 176.628 176.300 -0.087 0.000 1.029 262 D CA -0.057 53.885 54.000 -0.096 0.000 0.879 262 D CB -0.474 40.288 40.800 -0.064 0.000 0.906 262 D HN 0.306 nan 8.370 nan 0.000 0.528 263 V N 1.702 121.557 119.914 -0.098 0.000 2.394 263 V HA 0.104 4.224 4.120 -0.000 0.000 0.282 263 V C 0.035 176.072 176.094 -0.096 0.000 1.031 263 V CA -1.010 61.247 62.300 -0.071 0.000 0.881 263 V CB 1.482 33.277 31.823 -0.045 0.000 0.982 263 V HN 0.016 nan 8.190 nan 0.000 0.451 264 D N 4.022 124.388 120.400 -0.058 0.000 2.487 264 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 264 D C 1.264 177.550 176.300 -0.023 0.000 1.154 264 D CA 1.709 55.683 54.000 -0.043 0.000 0.876 264 D CB 1.190 41.997 40.800 0.010 0.000 1.161 264 D HN 0.999 nan 8.370 nan 0.000 0.478 265 G N 2.742 111.521 108.800 -0.035 0.000 2.205 265 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 265 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 265 G C 0.373 175.309 174.900 0.059 0.000 0.980 265 G CA 0.425 45.552 45.100 0.045 0.000 0.632 265 G HN 0.593 nan 8.290 nan 0.000 0.533 266 E N -0.321 119.818 120.200 -0.101 0.000 2.216 266 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 266 E C -0.613 175.845 176.600 -0.237 0.000 0.997 266 E CA -1.047 55.325 56.400 -0.045 0.000 0.817 266 E CB 0.658 30.332 29.700 -0.043 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.849 123.129 121.300 -0.033 0.000 2.950 267 W HA 0.348 5.008 4.660 -0.000 0.000 0.340 267 W C -0.547 175.932 176.519 -0.067 0.000 1.139 267 W CA -0.645 56.673 57.345 -0.045 0.000 1.188 267 W CB 1.588 31.018 29.460 -0.049 0.000 1.426 267 W HN 0.408 nan 8.180 nan 0.000 0.531 268 Q N 1.214 121.103 119.800 0.149 0.000 2.333 268 Q HA 0.643 4.983 4.340 -0.000 0.000 0.267 268 Q C -1.406 174.571 176.000 -0.039 0.000 1.012 268 Q CA -0.590 55.218 55.803 0.009 0.000 0.824 268 Q CB 1.935 30.667 28.738 -0.011 0.000 1.290 268 Q HN 0.381 nan 8.270 nan 0.000 0.449 269 V N 5.141 124.921 119.914 -0.225 0.000 2.370 269 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 269 V C -0.682 175.277 176.094 -0.226 0.000 1.023 269 V CA -0.754 61.381 62.300 -0.274 0.000 0.857 269 V CB 1.320 32.788 31.823 -0.593 0.000 0.985 269 V HN 0.648 nan 8.190 nan 0.000 0.443 270 L N 4.745 125.899 121.223 -0.115 0.000 2.325 270 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 270 L C 0.110 176.928 176.870 -0.086 0.000 1.004 270 L CA 0.109 54.897 54.840 -0.088 0.000 0.823 270 L CB 1.488 43.514 42.059 -0.056 0.000 1.236 270 L HN 0.802 nan 8.230 nan 0.000 0.415 271 T N 2.944 117.433 114.554 -0.109 0.000 2.861 271 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 271 T C -0.172 174.399 174.700 -0.215 0.000 1.003 271 T CA -0.782 61.231 62.100 -0.144 0.000 0.977 271 T CB 1.394 70.174 68.868 -0.146 0.000 0.996 271 T HN 0.574 nan 8.240 nan 0.000 0.448 272 R N 3.292 123.667 120.500 -0.208 0.000 2.210 272 R HA 0.288 4.628 4.340 -0.000 0.000 0.338 272 R C 1.568 177.642 176.300 -0.378 0.000 1.062 272 R CA -0.071 55.894 56.100 -0.225 0.000 0.902 272 R CB 0.649 30.863 30.300 -0.143 0.000 1.050 272 R HN 0.909 nan 8.270 nan 0.000 0.461 273 T N -0.788 113.469 114.554 -0.494 0.000 3.113 273 T HA 0.194 4.544 4.350 -0.000 0.000 0.256 273 T C 0.906 175.349 174.700 -0.428 0.000 1.131 273 T CA 0.310 61.932 62.100 -0.796 0.000 1.074 273 T CB 0.329 68.658 68.868 -0.898 0.000 0.944 273 T HN 0.699 nan 8.240 nan 0.000 0.516 274 G N 0.382 109.036 108.800 -0.244 0.000 2.336 274 G HA2 0.246 4.206 3.960 -0.000 0.000 0.300 274 G HA3 0.246 4.206 3.960 -0.000 0.000 0.300 274 G C -1.677 173.177 174.900 -0.077 0.000 1.375 274 G CA -0.981 44.036 45.100 -0.137 0.000 0.885 274 G HN 0.291 nan 8.290 nan 0.000 0.599 275 E N 0.136 120.310 120.200 -0.044 0.000 2.498 275 E HA 0.368 4.718 4.350 -0.000 0.000 0.252 275 E C 1.498 178.101 176.600 0.004 0.000 1.025 275 E CA 1.358 57.752 56.400 -0.011 0.000 0.938 275 E CB -0.258 29.446 29.700 0.006 0.000 0.947 275 E HN 2.192 nan 8.360 nan 0.000 0.478 276 G N 3.585 112.395 108.800 0.016 0.000 2.189 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 276 G C 0.033 174.950 174.900 0.028 0.000 0.975 276 G CA 0.440 45.562 45.100 0.036 0.000 0.644 276 G HN 0.426 nan 8.290 nan 0.000 0.537 277 L N 0.185 121.412 121.223 0.007 0.000 2.469 277 L HA 0.508 4.848 4.340 -0.000 0.000 0.253 277 L C 1.200 178.067 176.870 -0.005 0.000 1.143 277 L CA -0.454 54.397 54.840 0.020 0.000 0.804 277 L CB 0.259 42.323 42.059 0.008 0.000 1.214 277 L HN 0.345 nan 8.230 nan 0.000 0.476 278 Q N 0.377 120.185 119.800 0.014 0.000 2.373 278 Q HA 0.224 4.564 4.340 -0.000 0.000 0.255 278 Q C -0.249 175.715 176.000 -0.060 0.000 0.980 278 Q CA -0.090 55.711 55.803 -0.003 0.000 0.882 278 Q CB 0.707 29.465 28.738 0.034 0.000 1.249 278 Q HN 0.281 nan 8.270 nan 0.000 0.438 279 R N 3.013 123.480 120.500 -0.054 0.000 2.221 279 R HA 0.316 4.656 4.340 -0.000 0.000 0.327 279 R C -0.938 175.324 176.300 -0.063 0.000 1.033 279 R CA -0.214 55.837 56.100 -0.083 0.000 0.887 279 R CB 0.303 30.567 30.300 -0.061 0.000 1.057 279 R HN 0.551 nan 8.270 nan 0.000 0.455 280 L N 2.238 123.408 121.223 -0.088 0.000 2.387 280 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 280 L C 0.335 177.187 176.870 -0.031 0.000 1.059 280 L CA -0.720 54.100 54.840 -0.034 0.000 0.801 280 L CB 1.899 43.950 42.059 -0.014 0.000 1.223 280 L HN 0.626 nan 8.230 nan 0.000 0.456 281 T N 0.316 114.873 114.554 0.005 0.000 2.956 281 T HA 0.517 4.867 4.350 -0.000 0.000 0.312 281 T C -1.329 173.387 174.700 0.026 0.000 1.151 281 T CA -0.509 61.574 62.100 -0.028 0.000 1.024 281 T CB 0.920 69.769 68.868 -0.032 0.000 1.140 281 T HN 0.871 nan 8.240 nan 0.000 0.473 282 H N 0.637 119.635 119.070 -0.121 0.000 2.990 282 H HA 0.628 5.184 4.556 -0.000 0.000 0.336 282 H C -1.508 173.761 175.328 -0.099 0.000 1.306 282 H CA -0.740 55.211 56.048 -0.162 0.000 1.118 282 H CB 1.334 30.806 29.762 -0.483 0.000 1.856 282 H HN 0.538 nan 8.280 nan 0.000 0.538 283 T N 1.671 116.263 114.554 0.063 0.000 2.918 283 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 283 T C -0.553 174.247 174.700 0.167 0.000 1.026 283 T CA -0.656 61.480 62.100 0.061 0.000 1.031 283 T CB 1.266 70.182 68.868 0.079 0.000 1.046 283 T HN 0.253 nan 8.240 nan 0.000 0.479 284 L N 2.783 124.102 121.223 0.160 0.000 2.386 284 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 284 L C -0.577 176.400 176.870 0.179 0.000 0.993 284 L CA -0.591 54.370 54.840 0.201 0.000 0.819 284 L CB 2.074 44.248 42.059 0.192 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.774 121.653 119.800 0.131 0.000 2.309 285 Q HA 0.809 5.149 4.340 -0.000 0.000 0.264 285 Q C -0.340 175.548 176.000 -0.187 0.000 1.008 285 Q CA -0.497 55.348 55.803 0.070 0.000 0.853 285 Q CB 2.365 31.209 28.738 0.176 0.000 1.314 285 Q HN 0.754 nan 8.270 nan 0.000 0.448 286 T N -2.150 112.262 114.554 -0.236 0.000 2.864 286 T HA 0.864 5.214 4.350 -0.000 0.000 0.299 286 T C -0.590 173.910 174.700 -0.334 0.000 1.166 286 T CA -0.733 61.101 62.100 -0.445 0.000 1.007 286 T CB 1.760 70.508 68.868 -0.199 0.000 1.219 286 T HN 0.597 nan 8.240 nan 0.000 0.506 287 S N 0.055 115.572 115.700 -0.304 0.000 2.550 287 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 287 S C -1.843 172.679 174.600 -0.130 0.000 1.145 287 S CA -1.024 57.128 58.200 -0.079 0.000 0.852 287 S CB 0.739 64.056 63.200 0.195 0.000 1.119 287 S HN 0.724 nan 8.310 nan 0.000 0.465 288 Y N 0.980 121.324 120.300 0.074 0.000 2.310 288 Y HA 0.671 5.221 4.550 -0.000 0.000 0.326 288 Y C 1.286 177.216 175.900 0.050 0.000 1.151 288 Y CA 0.727 58.862 58.100 0.057 0.000 1.195 288 Y CB 1.453 39.943 38.460 0.050 0.000 1.210 288 Y HN 1.094 nan 8.280 nan 0.000 0.483 289 G N 0.977 109.907 108.800 0.217 0.000 3.134 289 G HA2 0.240 4.200 3.960 -0.000 0.000 0.158 289 G HA3 0.240 4.200 3.960 -0.000 0.000 0.158 289 G C -0.950 173.994 174.900 0.073 0.000 1.334 289 G CA -0.619 44.551 45.100 0.117 0.000 1.001 289 G HN 0.547 nan 8.290 nan 0.000 0.600 290 E N -0.492 119.708 120.200 -0.001 0.000 2.313 290 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 290 E C -0.242 176.307 176.600 -0.084 0.000 1.038 290 E CA -0.492 55.819 56.400 -0.148 0.000 0.863 290 E CB 0.204 29.730 29.700 -0.290 0.000 1.060 290 E HN 0.543 nan 8.360 nan 0.000 0.402 291 H N 2.048 121.135 119.070 0.028 0.000 2.820 291 H HA -0.168 4.388 4.556 0.000 0.000 0.295 291 H C 0.055 175.399 175.328 0.028 0.000 1.187 291 H CA 0.883 56.940 56.048 0.015 0.000 1.144 291 H CB -2.060 27.710 29.762 0.013 0.000 1.354 291 H HN 0.579 nan 8.280 nan 0.000 0.395 292 S N -2.775 112.991 115.700 0.111 0.000 3.476 292 S HA -0.175 4.295 4.470 -0.000 0.000 0.309 292 S C 0.748 175.532 174.600 0.306 0.000 1.222 292 S CA 0.680 58.960 58.200 0.134 0.000 0.922 292 S CB -1.276 61.936 63.200 0.019 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.574 122.630 119.914 0.236 0.000 2.508 293 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 293 V C 0.588 176.783 176.094 0.169 0.000 1.041 293 V CA -0.120 62.283 62.300 0.171 0.000 1.016 293 V CB 1.236 33.129 31.823 0.117 0.000 0.984 293 V HN 0.474 nan 8.190 nan 0.000 0.478 294 L N 5.365 126.627 121.223 0.066 0.000 2.325 294 L HA 0.594 4.934 4.340 -0.000 0.000 0.279 294 L C 0.038 176.849 176.870 -0.099 0.000 1.054 294 L CA 0.312 55.073 54.840 -0.130 0.000 0.804 294 L CB 1.901 43.805 42.059 -0.258 0.000 1.200 294 L HN 0.683 nan 8.230 nan 0.000 0.436 295 T N 5.542 120.026 114.554 -0.116 0.000 2.841 295 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 295 T C -0.027 174.602 174.700 -0.118 0.000 1.000 295 T CA -0.309 61.765 62.100 -0.043 0.000 0.977 295 T CB 1.494 70.407 68.868 0.076 0.000 0.979 295 T HN 0.385 nan 8.240 nan 0.000 0.446 296 I N 4.378 124.933 120.570 -0.025 0.000 2.304 296 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 296 I C 0.349 176.569 176.117 0.171 0.000 1.018 296 I CA -0.921 60.381 61.300 0.003 0.000 1.260 296 I CB 0.515 38.590 38.000 0.125 0.000 1.390 296 I HN 0.542 nan 8.210 nan 0.000 0.475 297 H N 3.931 123.074 119.070 0.122 0.000 2.771 297 H HA 0.253 4.809 4.556 0.000 0.000 0.364 297 H C 0.284 175.642 175.328 0.050 0.000 1.133 297 H CA -0.387 55.710 56.048 0.080 0.000 1.423 297 H CB 0.706 30.505 29.762 0.061 0.000 1.425 297 H HN 0.546 nan 8.280 nan 0.000 0.606 298 T N -1.267 113.350 114.554 0.105 0.000 2.881 298 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 298 T C 0.318 174.997 174.700 -0.035 0.000 0.990 298 T CA -0.850 61.215 62.100 -0.058 0.000 0.976 298 T CB 0.985 69.688 68.868 -0.277 0.000 0.970 298 T HN 0.653 nan 8.240 nan 0.000 0.438 307 A N 1.541 124.382 122.820 0.036 0.000 2.351 307 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 307 A C -0.005 177.586 177.584 0.012 0.000 1.087 307 A CA 0.258 52.307 52.037 0.021 0.000 0.798 307 A CB 0.581 19.595 19.000 0.024 0.000 1.033 307 A HN 1.027 nan 8.150 nan 0.000 0.488 308 S N 1.361 117.062 115.700 0.001 0.000 2.707 308 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 308 S C 0.249 174.847 174.600 -0.004 0.000 1.132 308 S CA -0.090 58.108 58.200 -0.002 0.000 1.046 308 S CB 0.856 64.050 63.200 -0.009 0.000 1.004 308 S HN 1.606 nan 8.310 nan 0.000 0.483 309 G N 1.842 110.642 108.800 0.000 0.000 2.720 309 G HA2 0.133 4.093 3.960 -0.000 0.000 0.237 309 G HA3 0.133 4.093 3.960 -0.000 0.000 0.237 309 G C 0.579 175.478 174.900 -0.003 0.000 1.239 309 G CA -0.486 44.614 45.100 0.000 0.000 0.847 309 G HN 0.876 nan 8.290 nan 0.000 0.593 310 K N 0.439 120.838 120.400 -0.001 0.000 2.211 310 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 310 K C 2.591 179.191 176.600 -0.001 0.000 1.050 310 K CA 1.257 57.543 56.287 -0.002 0.000 0.945 310 K CB -0.165 32.335 32.500 0.000 0.000 0.732 310 K HN 0.483 nan 8.250 nan 0.000 0.451 311 A N 1.129 123.949 122.820 -0.000 0.000 1.872 311 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 311 A C 1.946 179.529 177.584 -0.002 0.000 1.187 311 A CA 1.086 53.123 52.037 -0.000 0.000 0.614 311 A CB -0.422 18.578 19.000 0.001 0.000 0.826 311 A HN 0.289 nan 8.150 nan 0.000 0.442 312 I N -0.561 120.008 120.570 -0.002 0.000 2.454 312 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 312 I C 2.686 178.800 176.117 -0.006 0.000 1.156 312 I CA 1.100 62.398 61.300 -0.004 0.000 1.433 312 I CB -0.339 37.659 38.000 -0.003 0.000 1.082 312 I HN 0.366 nan 8.210 nan 0.000 0.432 313 Q N 0.957 120.753 119.800 -0.007 0.000 2.050 313 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 313 Q C 2.186 178.182 176.000 -0.006 0.000 0.980 313 Q CA 2.113 57.911 55.803 -0.008 0.000 0.840 313 Q CB -0.246 28.486 28.738 -0.009 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.423 114.975 114.554 -0.003 0.000 2.995 314 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 314 T C 1.858 176.556 174.700 -0.003 0.000 1.091 314 T CA 0.779 62.879 62.100 -0.001 0.000 1.128 314 T CB 0.045 68.913 68.868 0.001 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.937 120.849 119.914 -0.004 0.000 2.626 315 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 315 V C 2.189 178.278 176.094 -0.008 0.000 1.067 315 V CA 1.072 63.368 62.300 -0.006 0.000 1.081 315 V CB -0.441 31.378 31.823 -0.006 0.000 0.686 315 V HN 0.382 nan 8.190 nan 0.000 0.468 316 I N -0.689 119.875 120.570 -0.009 0.000 2.500 316 I HA -0.059 4.111 4.170 -0.000 0.000 0.252 316 I C 2.339 178.452 176.117 -0.007 0.000 1.142 316 I CA 1.220 62.514 61.300 -0.011 0.000 1.451 316 I CB -0.368 37.626 38.000 -0.011 0.000 1.093 316 I HN 0.100 nan 8.210 nan 0.000 0.430 317 K N 0.880 121.278 120.400 -0.003 0.000 2.057 317 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 317 K C 1.544 178.144 176.600 0.000 0.000 1.050 317 K CA 1.391 57.678 56.287 0.001 0.000 0.935 317 K CB -0.880 31.622 32.500 0.003 0.000 0.715 317 K HN 0.489 nan 8.250 nan 0.000 0.439 318 N N 0.958 119.656 118.700 -0.002 0.000 2.609 318 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 318 N C 0.745 176.251 175.510 -0.007 0.000 1.157 318 N CA 0.971 54.019 53.050 -0.003 0.000 0.918 318 N CB -0.222 38.263 38.487 -0.003 0.000 0.978 318 N HN 0.093 nan 8.380 nan 0.000 0.448 319 D N 0.862 121.256 120.400 -0.010 0.000 2.117 319 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 319 D C 1.485 177.777 176.300 -0.013 0.000 0.982 319 D CA 1.015 55.005 54.000 -0.017 0.000 0.828 319 D CB -0.057 40.729 40.800 -0.025 0.000 0.967 319 D HN 0.489 nan 8.370 nan 0.000 0.464 320 E N 0.126 120.323 120.200 -0.004 0.000 2.152 320 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 320 E C 1.116 177.718 176.600 0.003 0.000 0.983 320 E CA -0.060 56.341 56.400 0.002 0.000 0.818 320 E CB 0.273 29.979 29.700 0.011 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.002 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502