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_F 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 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.176 0.000 1.302 2 I N -0.767 119.674 120.570 -0.215 0.000 2.577 2 I HA 0.641 4.811 4.170 -0.000 0.000 0.300 2 I C -1.085 174.798 176.117 -0.390 0.000 0.990 2 I CA -0.406 60.790 61.300 -0.173 0.000 1.283 2 I CB 1.265 39.217 38.000 -0.080 0.000 1.411 2 I HN 0.577 nan 8.210 nan 0.000 0.515 3 H N 5.512 124.527 119.070 -0.091 0.000 2.637 3 H HA 0.571 5.127 4.556 -0.000 0.000 0.363 3 H C -0.914 174.147 175.328 -0.445 0.000 1.131 3 H CA -0.625 55.261 56.048 -0.269 0.000 1.183 3 H CB 2.506 32.083 29.762 -0.307 0.000 1.637 3 H HN 0.511 nan 8.280 nan 0.000 0.531 4 L N 2.625 123.617 121.223 -0.385 0.000 2.331 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 4 L C -1.006 175.570 176.870 -0.489 0.000 1.022 4 L CA -0.746 53.906 54.840 -0.313 0.000 0.812 4 L CB 0.875 42.856 42.059 -0.131 0.000 1.257 4 L HN 0.469 nan 8.230 nan 0.000 0.435 5 Y N -0.417 119.941 120.300 0.096 0.000 2.625 5 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 5 Y C -0.759 175.183 175.900 0.070 0.000 1.123 5 Y CA -1.407 56.759 58.100 0.110 0.000 1.046 5 Y CB 1.831 40.393 38.460 0.171 0.000 1.299 5 Y HN 0.656 nan 8.280 nan 0.000 0.464 6 D N -0.808 119.758 120.400 0.277 0.000 2.592 6 D HA 0.600 5.240 4.640 -0.000 0.000 0.263 6 D C 0.561 176.966 176.300 0.174 0.000 1.132 6 D CA -0.461 53.633 54.000 0.157 0.000 0.996 6 D CB 1.017 41.883 40.800 0.109 0.000 1.442 6 D HN 0.613 nan 8.370 nan 0.000 0.486 7 A N 0.343 123.231 122.820 0.113 0.000 1.903 7 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 7 A C 1.793 179.471 177.584 0.157 0.000 1.191 7 A CA 2.027 54.139 52.037 0.126 0.000 0.638 7 A CB -0.854 18.191 19.000 0.076 0.000 0.823 7 A HN 0.589 nan 8.150 nan 0.000 0.451 8 K N -0.039 120.434 120.400 0.120 0.000 2.002 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 8 K C 2.493 179.164 176.600 0.117 0.000 1.048 8 K CA 1.717 58.063 56.287 0.099 0.000 0.930 8 K CB -0.294 32.251 32.500 0.074 0.000 0.714 8 K HN 0.683 nan 8.250 nan 0.000 0.438 9 S N 0.893 116.695 115.700 0.169 0.000 2.382 9 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 9 S C 1.935 176.659 174.600 0.206 0.000 1.027 9 S CA 0.844 59.172 58.200 0.213 0.000 0.991 9 S CB -0.585 62.796 63.200 0.302 0.000 0.823 9 S HN 0.285 nan 8.310 nan 0.000 0.469 10 F N 3.167 123.136 119.950 0.031 0.000 2.102 10 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 10 F C 2.577 178.305 175.800 -0.121 0.000 1.105 10 F CA 0.769 58.655 58.000 -0.190 0.000 1.239 10 F CB -1.000 37.892 39.000 -0.180 0.000 0.991 10 F HN 0.271 nan 8.300 nan 0.000 0.474 11 A N 0.236 123.032 122.820 -0.041 0.000 1.940 11 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 11 A C 2.274 179.765 177.584 -0.156 0.000 1.176 11 A CA 1.912 53.875 52.037 -0.124 0.000 0.631 11 A CB -0.697 18.302 19.000 -0.002 0.000 0.814 11 A HN 0.471 nan 8.150 nan 0.000 0.446 12 K N -0.988 119.361 120.400 -0.085 0.000 2.057 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 12 K C 1.952 178.492 176.600 -0.099 0.000 1.050 12 K CA 1.305 57.557 56.287 -0.059 0.000 0.935 12 K CB -0.389 32.109 32.500 -0.002 0.000 0.715 12 K HN 0.411 nan 8.250 nan 0.000 0.439 13 L N 1.664 122.790 121.223 -0.162 0.000 1.989 13 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 13 L C 2.163 178.892 176.870 -0.235 0.000 1.071 13 L CA 1.737 56.462 54.840 -0.192 0.000 0.749 13 L CB -0.338 41.537 42.059 -0.307 0.000 0.890 13 L HN 0.041 nan 8.230 nan 0.000 0.431 14 R N -0.061 120.194 120.500 -0.408 0.000 2.091 14 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 14 R C 2.204 178.448 176.300 -0.092 0.000 1.136 14 R CA 1.433 57.352 56.100 -0.301 0.000 0.959 14 R CB -1.224 28.820 30.300 -0.427 0.000 0.856 14 R HN 0.590 nan 8.270 nan 0.000 0.437 15 A N 0.945 123.710 122.820 -0.093 0.000 1.902 15 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 15 A C 2.389 180.015 177.584 0.070 0.000 1.181 15 A CA 1.822 53.848 52.037 -0.017 0.000 0.623 15 A CB -0.551 18.420 19.000 -0.048 0.000 0.818 15 A HN 0.356 nan 8.150 nan 0.000 0.443 16 A N -0.669 122.171 122.820 0.033 0.000 1.902 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 16 A C 2.121 179.773 177.584 0.113 0.000 1.181 16 A CA 1.666 53.744 52.037 0.069 0.000 0.623 16 A CB -0.582 18.442 19.000 0.039 0.000 0.818 16 A HN 0.652 nan 8.150 nan 0.000 0.443 17 Q N -2.008 117.841 119.800 0.082 0.000 2.084 17 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 17 Q C 2.014 178.097 176.000 0.139 0.000 0.978 17 Q CA 1.815 57.668 55.803 0.085 0.000 0.844 17 Q CB -0.393 28.356 28.738 0.019 0.000 0.898 17 Q HN 0.815 nan 8.270 nan 0.000 0.426 18 Y N 0.921 121.263 120.300 0.070 0.000 2.165 18 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 18 Y C 2.236 178.276 175.900 0.235 0.000 1.155 18 Y CA 1.519 59.727 58.100 0.180 0.000 1.164 18 Y CB -0.329 38.205 38.460 0.124 0.000 0.978 18 Y HN 0.105 nan 8.280 nan 0.000 0.513 19 A N 0.221 123.245 122.820 0.340 0.000 1.930 19 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 19 A C 2.376 180.043 177.584 0.137 0.000 1.175 19 A CA 1.532 53.711 52.037 0.236 0.000 0.627 19 A CB -1.431 17.677 19.000 0.182 0.000 0.815 19 A HN 0.581 nan 8.150 nan 0.000 0.443 20 A N -1.746 121.161 122.820 0.145 0.000 2.024 20 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 20 A C 1.900 179.516 177.584 0.053 0.000 1.164 20 A CA 1.747 53.871 52.037 0.146 0.000 0.643 20 A CB -0.503 18.605 19.000 0.180 0.000 0.806 20 A HN 0.757 nan 8.150 nan 0.000 0.451 21 F N -1.722 118.132 119.950 -0.160 0.000 2.490 21 F HA 0.165 4.692 4.527 -0.000 0.000 0.280 21 F C 2.298 177.903 175.800 -0.325 0.000 1.030 21 F CA 0.923 58.742 58.000 -0.302 0.000 1.367 21 F CB 0.012 38.712 39.000 -0.501 0.000 1.131 21 F HN 0.263 nan 8.300 nan 0.000 0.632 22 H N -0.806 118.126 119.070 -0.229 0.000 2.403 22 H HA 0.039 4.595 4.556 -0.000 0.000 0.298 22 H C 1.988 177.225 175.328 -0.153 0.000 1.059 22 H CA 2.040 57.932 56.048 -0.261 0.000 1.363 22 H CB -0.331 29.272 29.762 -0.265 0.000 1.410 22 H HN 0.390 nan 8.280 nan 0.000 0.528 23 T N -2.527 112.060 114.554 0.055 0.000 2.987 23 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 23 T C 0.586 175.295 174.700 0.015 0.000 0.997 23 T CA -0.363 61.765 62.100 0.046 0.000 1.013 23 T CB 0.204 69.130 68.868 0.098 0.000 1.077 23 T HN -0.119 nan 8.240 nan 0.000 0.483 24 D N 2.700 123.112 120.400 0.020 0.000 2.406 24 D HA 0.458 5.098 4.640 -0.000 0.000 0.234 24 D C 0.292 176.595 176.300 0.006 0.000 1.196 24 D CA 0.419 54.437 54.000 0.031 0.000 0.881 24 D CB 0.448 41.292 40.800 0.074 0.000 1.205 24 D HN 0.610 nan 8.370 nan 0.000 0.453 25 A N 2.155 124.989 122.820 0.024 0.000 2.409 25 A HA 0.388 4.708 4.320 -0.000 0.000 0.262 25 A C -2.170 175.431 177.584 0.028 0.000 1.113 25 A CA -1.159 50.890 52.037 0.019 0.000 0.790 25 A CB -0.022 18.996 19.000 0.029 0.000 1.046 25 A HN 0.306 nan 8.150 nan 0.000 0.496 26 P HA 0.175 nan 4.420 nan 0.000 0.261 26 P C 1.076 178.412 177.300 0.059 0.000 1.183 26 P CA 2.094 65.202 63.100 0.013 0.000 0.761 26 P CB 0.495 32.198 31.700 0.005 0.000 0.785 27 G N 2.825 111.679 108.800 0.091 0.000 2.179 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G C 1.317 176.351 174.900 0.223 0.000 0.977 27 G CA 0.600 45.792 45.100 0.153 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.176 114.634 115.700 0.184 0.000 2.383 28 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 28 S C 1.875 176.619 174.600 0.239 0.000 1.026 28 S CA 1.462 59.765 58.200 0.172 0.000 0.981 28 S CB -0.481 62.786 63.200 0.111 0.000 0.818 28 S HN 0.786 nan 8.310 nan 0.000 0.472 29 W N 1.756 123.105 121.300 0.083 0.000 2.358 29 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 29 W C 1.898 178.489 176.519 0.120 0.000 1.208 29 W CA 1.043 58.438 57.345 0.083 0.000 1.274 29 W CB -0.797 28.699 29.460 0.061 0.000 1.138 29 W HN 0.378 nan 8.180 nan 0.000 0.515 30 F N 2.288 122.439 119.950 0.335 0.000 2.069 30 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 30 F C 2.111 177.971 175.800 0.100 0.000 1.113 30 F CA 2.595 60.713 58.000 0.197 0.000 1.214 30 F CB -0.843 38.230 39.000 0.121 0.000 0.978 30 F HN -0.276 nan 8.300 nan 0.000 0.474 31 D N -0.890 119.572 120.400 0.103 0.000 2.123 31 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 31 D C 2.335 178.560 176.300 -0.125 0.000 0.992 31 D CA 1.678 55.653 54.000 -0.042 0.000 0.833 31 D CB -0.810 40.036 40.800 0.077 0.000 0.954 31 D HN 0.494 nan 8.370 nan 0.000 0.455 32 H N 0.500 119.480 119.070 -0.150 0.000 2.321 32 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 32 H C 1.896 177.055 175.328 -0.282 0.000 1.087 32 H CA 2.366 58.281 56.048 -0.220 0.000 1.319 32 H CB 0.127 29.717 29.762 -0.288 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -2.009 112.345 114.554 -0.333 0.000 2.915 33 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 33 T C 2.320 176.744 174.700 -0.460 0.000 1.071 33 T CA 1.165 63.017 62.100 -0.412 0.000 1.132 33 T CB -0.452 68.246 68.868 -0.282 0.000 0.878 33 T HN 0.144 nan 8.240 nan 0.000 0.479 34 S N 1.302 116.697 115.700 -0.509 0.000 2.382 34 S HA 0.063 4.533 4.470 -0.000 0.000 0.228 34 S C 2.368 176.772 174.600 -0.326 0.000 1.027 34 S CA 1.121 59.045 58.200 -0.460 0.000 0.991 34 S CB -1.048 61.849 63.200 -0.506 0.000 0.823 34 S HN 0.788 nan 8.310 nan 0.000 0.469 35 G N 1.231 109.830 108.800 -0.336 0.000 2.421 35 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 35 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 35 G C 1.463 176.190 174.900 -0.289 0.000 1.171 35 G CA 1.030 45.959 45.100 -0.284 0.000 0.775 35 G HN 0.420 nan 8.290 nan 0.000 0.543 36 V N 0.972 120.651 119.914 -0.391 0.000 2.332 36 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 36 V C 2.921 178.887 176.094 -0.214 0.000 1.055 36 V CA 1.537 63.650 62.300 -0.311 0.000 1.038 36 V CB -0.424 31.184 31.823 -0.359 0.000 0.651 36 V HN 0.338 nan 8.190 nan 0.000 0.450 37 L N -0.408 120.679 121.223 -0.227 0.000 2.093 37 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 37 L C 2.539 179.343 176.870 -0.109 0.000 1.085 37 L CA 1.529 56.279 54.840 -0.151 0.000 0.755 37 L CB -0.593 41.371 42.059 -0.160 0.000 0.904 37 L HN 0.386 nan 8.230 nan 0.000 0.435 38 E N -0.274 119.849 120.200 -0.128 0.000 2.204 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 38 E C 2.025 178.579 176.600 -0.076 0.000 0.989 38 E CA 1.316 57.660 56.400 -0.094 0.000 0.824 38 E CB -0.060 29.579 29.700 -0.102 0.000 0.756 38 E HN 0.473 nan 8.360 nan 0.000 0.477 39 S N 0.268 115.914 115.700 -0.089 0.000 2.650 39 S HA 0.058 4.527 4.470 -0.000 0.000 0.219 39 S C 0.773 175.345 174.600 -0.048 0.000 0.960 39 S CA -0.423 57.736 58.200 -0.069 0.000 0.925 39 S CB -0.042 63.109 63.200 -0.083 0.000 0.775 39 S HN -0.108 nan 8.310 nan 0.000 0.525 40 V N 2.523 122.411 119.914 -0.043 0.000 2.811 40 V HA 0.120 4.240 4.120 -0.000 0.000 0.302 40 V C 1.320 177.411 176.094 -0.006 0.000 1.063 40 V CA -0.176 62.112 62.300 -0.020 0.000 1.088 40 V CB 0.836 32.651 31.823 -0.013 0.000 0.982 40 V HN 0.495 nan 8.190 nan 0.000 0.485 41 E N 1.436 121.641 120.200 0.009 0.000 2.516 41 E HA -0.094 4.255 4.350 -0.000 0.000 0.206 41 E C -0.453 176.161 176.600 0.024 0.000 1.107 41 E CA 0.426 56.837 56.400 0.018 0.000 0.903 41 E CB -0.333 29.387 29.700 0.034 0.000 0.838 41 E HN 0.896 nan 8.360 nan 0.000 0.574 42 D N -1.813 118.598 120.400 0.019 0.000 10.484 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.318 42 D C 0.741 177.064 176.300 0.040 0.000 3.002 42 D CA 1.061 55.073 54.000 0.021 0.000 2.679 42 D CB -0.576 40.234 40.800 0.015 0.000 1.149 42 D HN 0.256 nan 8.370 nan 0.000 0.891 43 G N 1.073 109.894 108.800 0.036 0.000 2.212 43 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 43 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 43 G C 0.532 175.471 174.900 0.065 0.000 0.978 43 G CA 0.690 45.824 45.100 0.057 0.000 0.632 43 G HN 0.800 nan 8.290 nan 0.000 0.537 44 T N 3.298 117.876 114.554 0.040 0.000 2.794 44 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 44 T C -2.153 172.478 174.700 -0.115 0.000 0.949 44 T CA -0.561 61.535 62.100 -0.006 0.000 1.101 44 T CB 1.657 70.543 68.868 0.031 0.000 0.905 44 T HN 0.080 nan 8.240 nan 0.000 0.516 45 P HA 0.090 nan 4.420 nan 0.000 0.267 45 P C 0.704 177.947 177.300 -0.095 0.000 1.205 45 P CA -0.172 62.772 63.100 -0.259 0.000 0.765 45 P CB 0.562 31.984 31.700 -0.464 0.000 0.828 46 V N 1.935 121.851 119.914 0.003 0.000 3.473 46 V HA 0.366 4.486 4.120 -0.000 0.000 0.253 46 V C 0.237 176.437 176.094 0.177 0.000 1.340 46 V CA 0.469 62.848 62.300 0.133 0.000 1.103 46 V CB 0.046 31.995 31.823 0.210 0.000 0.881 46 V HN 0.318 nan 8.190 nan 0.000 0.451 47 L N 1.417 122.654 121.223 0.024 0.000 2.464 47 L HA 0.888 5.228 4.340 -0.000 0.000 0.266 47 L C -1.079 175.733 176.870 -0.097 0.000 0.965 47 L CA -0.311 54.421 54.840 -0.180 0.000 0.833 47 L CB 2.035 43.848 42.059 -0.409 0.000 1.296 47 L HN 0.308 nan 8.230 nan 0.000 0.405 48 A N 5.768 128.487 122.820 -0.169 0.000 2.356 48 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 48 A C -1.458 176.070 177.584 -0.094 0.000 1.075 48 A CA -0.467 51.512 52.037 -0.098 0.000 0.746 48 A CB 1.684 20.605 19.000 -0.132 0.000 1.221 48 A HN 0.709 nan 8.150 nan 0.000 0.443 49 I N 1.568 122.127 120.570 -0.017 0.000 2.686 49 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 49 I C 0.416 176.563 176.117 0.050 0.000 1.114 49 I CA -0.677 60.610 61.300 -0.021 0.000 1.038 49 I CB 2.068 40.022 38.000 -0.076 0.000 1.238 49 I HN 0.772 nan 8.210 nan 0.000 0.420 50 G N 5.820 114.666 108.800 0.078 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 -0.236 174.807 174.900 0.239 0.000 1.244 50 G CA -0.317 44.872 45.100 0.149 0.000 0.849 50 G HN 0.617 nan 8.290 nan 0.000 0.532 51 V N 0.696 120.768 119.914 0.264 0.000 3.234 51 V HA 0.478 4.598 4.120 -0.000 0.000 0.317 51 V C 1.502 177.805 176.094 0.349 0.000 1.081 51 V CA -0.367 62.148 62.300 0.358 0.000 1.037 51 V CB 1.396 33.407 31.823 0.313 0.000 1.148 51 V HN 0.851 nan 8.190 nan 0.000 0.453 52 E N 1.012 121.434 120.200 0.371 0.000 2.108 52 E HA -0.275 4.075 4.350 -0.000 0.000 0.203 52 E C 2.081 178.690 176.600 0.014 0.000 1.022 52 E CA 2.470 58.903 56.400 0.055 0.000 0.823 52 E CB -0.180 29.575 29.700 0.092 0.000 0.744 52 E HN 1.026 nan 8.360 nan 0.000 0.456 53 S N -1.737 113.999 115.700 0.061 0.000 2.447 53 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 53 S C 1.630 176.241 174.600 0.018 0.000 1.006 53 S CA 1.081 59.291 58.200 0.016 0.000 0.957 53 S CB 0.354 63.546 63.200 -0.013 0.000 0.773 53 S HN 0.569 nan 8.310 nan 0.000 0.507 54 G N 0.319 109.155 108.800 0.059 0.000 2.231 54 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 54 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 54 G C -0.276 174.670 174.900 0.077 0.000 0.996 54 G CA 0.012 45.151 45.100 0.066 0.000 0.645 54 G HN 0.515 nan 8.290 nan 0.000 0.498 55 D N 0.794 121.237 120.400 0.072 0.000 2.384 55 D HA 0.672 5.312 4.640 -0.000 0.000 0.244 55 D C 0.665 177.079 176.300 0.189 0.000 1.251 55 D CA 0.998 55.056 54.000 0.098 0.000 0.961 55 D CB 1.219 42.022 40.800 0.005 0.000 1.116 55 D HN 0.858 nan 8.370 nan 0.000 0.484 56 A N 0.195 123.150 122.820 0.225 0.000 2.435 56 A HA 0.670 4.990 4.320 -0.000 0.000 0.304 56 A C -0.374 177.278 177.584 0.113 0.000 1.064 56 A CA -0.766 51.366 52.037 0.158 0.000 0.727 56 A CB 0.834 19.882 19.000 0.080 0.000 1.284 56 A HN 0.507 nan 8.150 nan 0.000 0.415 57 I N -0.417 120.148 120.570 -0.008 0.000 2.607 57 I HA 0.865 5.035 4.170 -0.000 0.000 0.305 57 I C -0.838 175.130 176.117 -0.249 0.000 0.995 57 I CA -1.042 60.117 61.300 -0.234 0.000 1.148 57 I CB 1.776 39.585 38.000 -0.318 0.000 1.323 57 I HN 0.253 nan 8.210 nan 0.000 0.461 58 V N 3.951 123.607 119.914 -0.431 0.000 2.769 58 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 58 V C -0.688 175.056 176.094 -0.582 0.000 1.061 58 V CA -0.401 61.695 62.300 -0.339 0.000 0.931 58 V CB 1.754 33.427 31.823 -0.250 0.000 1.010 58 V HN 0.595 nan 8.190 nan 0.000 0.433 59 F N 1.204 121.062 119.950 -0.154 0.000 2.593 59 F HA 0.635 5.162 4.527 -0.000 0.000 0.320 59 F C 0.055 175.797 175.800 -0.098 0.000 1.060 59 F CA -0.997 56.931 58.000 -0.121 0.000 0.940 59 F CB 1.601 40.532 39.000 -0.114 0.000 1.268 59 F HN 0.689 nan 8.300 nan 0.000 0.475 60 D N -0.598 119.874 120.400 0.121 0.000 2.478 60 D HA 0.238 4.878 4.640 -0.000 0.000 0.263 60 D C 0.672 177.026 176.300 0.090 0.000 1.153 60 D CA -0.798 53.237 54.000 0.060 0.000 1.038 60 D CB 0.567 41.381 40.800 0.023 0.000 1.120 60 D HN 0.614 nan 8.370 nan 0.000 0.564 61 K N -0.500 119.935 120.400 0.059 0.000 2.360 61 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 61 K C 0.227 176.847 176.600 0.033 0.000 1.046 61 K CA 1.276 57.593 56.287 0.049 0.000 0.940 61 K CB -0.645 31.863 32.500 0.014 0.000 0.748 61 K HN 0.388 nan 8.250 nan 0.000 0.465 62 N N 0.510 119.232 118.700 0.037 0.000 2.251 62 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 62 N C -0.499 175.036 175.510 0.042 0.000 1.124 62 N CA 0.238 53.303 53.050 0.025 0.000 0.843 62 N CB 0.874 39.372 38.487 0.019 0.000 1.024 62 N HN 0.346 nan 8.380 nan 0.000 0.501 63 A N 0.720 123.580 122.820 0.067 0.000 2.860 63 A HA -0.277 4.043 4.320 -0.000 0.000 0.267 63 A C 0.312 178.031 177.584 0.225 0.000 1.421 63 A CA 0.884 52.969 52.037 0.080 0.000 0.831 63 A CB -1.911 17.071 19.000 -0.030 0.000 1.041 63 A HN 0.576 nan 8.150 nan 0.000 0.623 64 Q N -0.636 119.281 119.800 0.194 0.000 2.271 64 Q HA 0.518 4.858 4.340 -0.000 0.000 0.258 64 Q C 0.286 176.326 176.000 0.067 0.000 0.936 64 Q CA -0.858 55.022 55.803 0.128 0.000 0.909 64 Q CB 0.802 29.568 28.738 0.047 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.844 124.292 120.500 -0.088 0.000 2.491 65 R HA 0.221 4.561 4.340 -0.000 0.000 0.283 65 R C -0.699 175.427 176.300 -0.291 0.000 1.072 65 R CA -0.006 55.828 56.100 -0.443 0.000 1.048 65 R CB 0.417 30.410 30.300 -0.511 0.000 0.983 65 R HN 0.601 nan 8.270 nan 0.000 0.450 66 I N 5.400 125.771 120.570 -0.333 0.000 2.315 66 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 66 I C 0.948 176.944 176.117 -0.202 0.000 1.006 66 I CA -0.257 60.922 61.300 -0.201 0.000 1.265 66 I CB 1.826 39.719 38.000 -0.178 0.000 1.387 66 I HN 0.559 nan 8.210 nan 0.000 0.475 67 V N 6.551 126.386 119.914 -0.132 0.000 2.825 67 V HA 0.374 4.494 4.120 -0.000 0.000 0.246 67 V C 0.722 176.788 176.094 -0.046 0.000 1.068 67 V CA 0.899 63.129 62.300 -0.117 0.000 1.088 67 V CB 0.549 32.315 31.823 -0.094 0.000 0.733 67 V HN 0.766 nan 8.190 nan 0.000 0.468 68 A N -0.563 122.258 122.820 0.002 0.000 2.427 68 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 68 A C -1.764 175.899 177.584 0.133 0.000 1.036 68 A CA -0.424 51.641 52.037 0.047 0.000 0.701 68 A CB 1.338 20.351 19.000 0.022 0.000 1.250 68 A HN 0.546 nan 8.150 nan 0.000 0.412 69 Y N 1.848 122.131 120.300 -0.029 0.000 2.275 69 Y HA 0.377 4.927 4.550 -0.000 0.000 0.319 69 Y C -0.475 175.417 175.900 -0.013 0.000 1.204 69 Y CA -0.431 57.655 58.100 -0.023 0.000 1.136 69 Y CB 1.298 39.740 38.460 -0.030 0.000 1.228 69 Y HN 0.708 nan 8.280 nan 0.000 0.413 70 K N 4.093 124.310 120.400 -0.305 0.000 2.382 70 K HA 0.018 4.338 4.320 -0.000 0.000 0.275 70 K C -0.017 176.451 176.600 -0.219 0.000 1.009 70 K CA -0.151 56.007 56.287 -0.214 0.000 0.970 70 K CB 0.613 32.990 32.500 -0.205 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.858 123.026 120.200 -0.053 0.000 2.708 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.260 71 E C -0.811 175.778 176.600 -0.017 0.000 0.937 71 E CA 0.903 57.309 56.400 0.010 0.000 0.953 71 E CB 0.459 30.168 29.700 0.015 0.000 0.915 71 E HN 0.358 nan 8.360 nan 0.000 0.487 72 K N 2.737 123.178 120.400 0.068 0.000 2.535 72 K HA 0.306 4.625 4.320 -0.000 0.000 0.251 72 K C -1.637 175.021 176.600 0.097 0.000 0.942 72 K CA -0.638 55.690 56.287 0.068 0.000 0.798 72 K CB 1.716 34.276 32.500 0.099 0.000 1.267 72 K HN 0.445 nan 8.250 nan 0.000 0.434 73 S N 1.352 117.090 115.700 0.064 0.000 2.621 73 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 73 S C -1.211 173.424 174.600 0.058 0.000 1.093 73 S CA -0.735 57.502 58.200 0.062 0.000 1.017 73 S CB 1.922 65.149 63.200 0.045 0.000 1.077 73 S HN 0.351 nan 8.310 nan 0.000 0.517 74 V N 1.818 121.766 119.914 0.057 0.000 2.711 74 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 74 V C -0.597 175.522 176.094 0.041 0.000 1.097 74 V CA -0.797 61.533 62.300 0.050 0.000 0.906 74 V CB 1.978 33.836 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.048 123.466 120.400 0.030 0.000 2.213 75 K HA 0.822 5.142 4.320 -0.000 0.000 0.270 75 K C 0.039 176.649 176.600 0.017 0.000 1.002 75 K CA -0.177 56.123 56.287 0.021 0.000 0.868 75 K CB 1.616 34.125 32.500 0.015 0.000 1.093 75 K HN 0.908 nan 8.250 nan 0.000 0.454 76 A N 2.724 125.551 122.820 0.012 0.000 2.239 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.303 76 A C 0.836 178.416 177.584 -0.007 0.000 1.114 76 A CA -0.275 51.765 52.037 0.005 0.000 0.871 76 A CB 0.350 19.350 19.000 -0.001 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.682 119.510 120.200 -0.012 0.000 2.204 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 77 E C 0.610 177.190 176.600 -0.033 0.000 0.989 77 E CA 1.313 57.703 56.400 -0.017 0.000 0.824 77 E CB -0.172 29.520 29.700 -0.013 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.452 120.821 120.400 -0.052 0.000 2.309 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 78 D C 1.521 177.795 176.300 -0.044 0.000 0.968 78 D CA 1.627 55.584 54.000 -0.071 0.000 0.882 78 D CB -0.134 40.608 40.800 -0.097 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.506 108.278 108.800 -0.027 0.000 2.241 79 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 79 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 79 G C 0.464 175.358 174.900 -0.010 0.000 0.998 79 G CA 0.731 45.822 45.100 -0.016 0.000 0.621 79 G HN 0.703 nan 8.290 nan 0.000 0.519 80 S N -0.207 115.484 115.700 -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 0.008 0.000 1.334 80 S CA 0.118 58.314 58.200 -0.006 0.000 1.015 80 S CB 2.125 65.315 63.200 -0.016 0.000 0.912 80 S HN 1.924 nan 8.310 nan 0.000 0.541 81 V N -0.618 119.307 119.914 0.019 0.000 2.735 81 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 81 V C -0.257 175.867 176.094 0.051 0.000 1.061 81 V CA -0.603 61.716 62.300 0.033 0.000 0.913 81 V CB 1.399 33.241 31.823 0.031 0.000 1.005 81 V HN 1.193 nan 8.190 nan 0.000 0.428 82 S N 3.289 119.030 115.700 0.069 0.000 2.501 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 82 S C -0.627 174.030 174.600 0.095 0.000 1.096 82 S CA -0.694 57.568 58.200 0.103 0.000 1.063 82 S CB 1.626 64.910 63.200 0.141 0.000 1.042 82 S HN 1.284 nan 8.310 nan 0.000 0.494 83 V N 2.046 122.020 119.914 0.101 0.000 2.789 83 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 83 V C -0.768 175.379 176.094 0.087 0.000 1.073 83 V CA -0.710 61.644 62.300 0.090 0.000 0.921 83 V CB 1.844 33.712 31.823 0.076 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.661 123.641 119.914 0.110 0.000 2.709 84 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 84 V C -0.638 175.573 176.094 0.196 0.000 1.062 84 V CA -0.432 61.923 62.300 0.092 0.000 0.901 84 V CB 1.773 33.603 31.823 0.013 0.000 1.003 84 V HN 0.963 nan 8.190 nan 0.000 0.425 85 Q N 3.054 122.942 119.800 0.147 0.000 2.280 85 Q HA 0.622 4.962 4.340 -0.000 0.000 0.259 85 Q C -2.319 173.758 176.000 0.128 0.000 0.964 85 Q CA -0.340 55.577 55.803 0.189 0.000 0.844 85 Q CB 2.580 31.386 28.738 0.113 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.274 123.284 119.914 0.161 0.000 2.459 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 86 V C -0.618 175.525 176.094 0.081 0.000 1.029 86 V CA -0.537 61.811 62.300 0.081 0.000 0.874 86 V CB 1.712 33.550 31.823 0.025 0.000 0.985 86 V HN 0.783 nan 8.190 nan 0.000 0.438 87 E N 3.866 124.110 120.200 0.074 0.000 2.278 87 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 87 E C -0.026 176.632 176.600 0.096 0.000 0.890 87 E CA -0.572 55.871 56.400 0.071 0.000 0.770 87 E CB 1.084 30.825 29.700 0.068 0.000 1.212 87 E HN 0.737 nan 8.360 nan 0.000 0.415 88 N N 3.323 122.064 118.700 0.069 0.000 2.725 88 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 88 N C 0.487 176.052 175.510 0.091 0.000 1.103 88 N CA 2.095 55.199 53.050 0.090 0.000 0.707 88 N CB -1.126 37.439 38.487 0.130 0.000 1.043 88 N HN 0.948 nan 8.380 nan 0.000 0.553 89 G N -2.928 105.840 108.800 -0.054 0.000 2.176 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G C 0.002 174.529 174.900 -0.622 0.000 0.979 89 G CA 0.402 45.309 45.100 -0.321 0.000 0.641 89 G HN 0.434 nan 8.290 nan 0.000 0.530 90 F N -0.277 119.646 119.950 -0.046 0.000 2.576 90 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 90 F C 0.539 176.320 175.800 -0.033 0.000 1.078 90 F CA -1.082 56.892 58.000 -0.042 0.000 0.921 90 F CB 1.738 40.726 39.000 -0.021 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.905 122.587 119.600 0.136 0.000 2.269 91 M HA 0.075 4.555 4.480 -0.000 0.000 0.350 91 M C 0.281 176.637 176.300 0.093 0.000 1.429 91 M CA 0.345 55.687 55.300 0.069 0.000 1.063 91 M CB 0.751 33.369 32.600 0.031 0.000 1.841 91 M HN 0.699 nan 8.290 nan 0.000 0.455 92 K N 2.573 123.017 120.400 0.074 0.000 2.365 92 K HA 0.249 4.569 4.320 -0.000 0.000 0.195 92 K C -0.421 176.213 176.600 0.056 0.000 1.079 92 K CA 0.915 57.242 56.287 0.066 0.000 0.979 92 K CB 0.762 33.301 32.500 0.065 0.000 0.929 92 K HN 0.737 nan 8.250 nan 0.000 0.523 93 Q N -1.134 118.700 119.800 0.056 0.000 2.315 93 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 93 Q C -0.729 175.298 176.000 0.044 0.000 1.053 93 Q CA -0.567 55.270 55.803 0.056 0.000 0.817 93 Q CB 2.496 31.272 28.738 0.063 0.000 1.326 93 Q HN 0.249 nan 8.270 nan 0.000 0.423 94 G N 1.290 110.122 108.800 0.054 0.000 2.302 94 G HA2 0.027 3.987 3.960 -0.000 0.000 0.276 94 G HA3 0.027 3.987 3.960 -0.000 0.000 0.276 94 G C -1.692 173.254 174.900 0.076 0.000 1.316 94 G CA -0.621 44.495 45.100 0.027 0.000 0.988 94 G HN 0.816 nan 8.290 nan 0.000 0.479 95 H N -0.672 118.419 119.070 0.034 0.000 2.977 95 H HA 0.728 5.284 4.556 -0.000 0.000 0.350 95 H C -0.394 174.948 175.328 0.023 0.000 1.238 95 H CA -0.922 55.148 56.048 0.035 0.000 1.124 95 H CB 1.137 30.924 29.762 0.042 0.000 1.866 95 H HN 0.693 nan 8.280 nan 0.000 0.550 96 R N 0.098 120.691 120.500 0.156 0.000 2.582 96 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 96 R C 0.322 176.701 176.300 0.133 0.000 1.078 96 R CA 0.611 56.751 56.100 0.066 0.000 1.127 96 R CB 0.810 31.151 30.300 0.068 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.279 110.060 108.800 -0.032 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 -1.469 173.346 174.900 -0.141 0.000 1.270 97 G CA -0.916 44.146 45.100 -0.063 0.000 0.982 97 G HN 0.573 nan 8.290 nan 0.000 0.506 98 W N 0.370 121.734 121.300 0.107 0.000 2.253 98 W HA 0.532 5.192 4.660 -0.000 0.000 0.322 98 W C 1.548 178.116 176.519 0.082 0.000 1.342 98 W CA -0.449 56.940 57.345 0.074 0.000 1.218 98 W CB 0.514 30.027 29.460 0.087 0.000 1.205 98 W HN 0.403 nan 8.180 nan 0.000 0.551 99 L N 3.845 125.202 121.223 0.222 0.000 2.592 99 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 99 L C 0.094 177.050 176.870 0.142 0.000 1.127 99 L CA 0.042 54.930 54.840 0.080 0.000 0.884 99 L CB -0.470 41.551 42.059 -0.063 0.000 1.065 99 L HN 0.155 nan 8.230 nan 0.000 0.457 100 V N -0.785 119.253 119.914 0.207 0.000 2.789 100 V HA 0.218 4.338 4.120 -0.000 0.000 0.311 100 V C -0.873 175.290 176.094 0.113 0.000 1.073 100 V CA -0.863 61.513 62.300 0.126 0.000 0.921 100 V CB 2.771 34.642 31.823 0.079 0.000 1.009 100 V HN -0.053 nan 8.190 nan 0.000 0.426 101 D N 2.928 123.370 120.400 0.070 0.000 2.358 101 D HA 0.262 4.902 4.640 -0.000 0.000 0.258 101 D C 0.599 176.888 176.300 -0.017 0.000 1.223 101 D CA 0.351 54.383 54.000 0.053 0.000 0.886 101 D CB 0.915 41.748 40.800 0.056 0.000 1.120 101 D HN 0.425 nan 8.370 nan 0.000 0.482 102 L N 2.516 123.712 121.223 -0.044 0.000 2.575 102 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 102 L C 2.062 178.904 176.870 -0.046 0.000 1.075 102 L CA 0.483 55.252 54.840 -0.119 0.000 0.867 102 L CB 0.053 41.947 42.059 -0.274 0.000 1.097 102 L HN 0.485 nan 8.230 nan 0.000 0.485 103 T N -3.575 111.001 114.554 0.038 0.000 3.014 103 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 103 T C 1.304 176.019 174.700 0.024 0.000 1.060 103 T CA 0.453 62.597 62.100 0.073 0.000 1.040 103 T CB 0.536 69.547 68.868 0.240 0.000 0.971 103 T HN 0.366 nan 8.240 nan 0.000 0.497 104 G N 3.088 111.915 108.800 0.045 0.000 2.550 104 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.277 104 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.277 104 G C 0.491 175.455 174.900 0.106 0.000 1.190 104 G CA 0.393 45.524 45.100 0.052 0.000 0.971 104 G HN 0.819 nan 8.290 nan 0.000 0.559 105 E N -0.078 120.172 120.200 0.082 0.000 2.463 105 E HA 0.375 4.725 4.350 -0.000 0.000 0.193 105 E C 1.132 177.712 176.600 -0.033 0.000 1.041 105 E CA -0.318 56.116 56.400 0.056 0.000 0.879 105 E CB 0.283 30.040 29.700 0.096 0.000 0.997 105 E HN 0.416 nan 8.360 nan 0.000 0.478 106 L N 3.224 124.464 121.223 0.028 0.000 2.389 106 L HA 0.219 4.559 4.340 -0.000 0.000 0.265 106 L C -0.307 176.667 176.870 0.172 0.000 1.167 106 L CA -0.629 54.261 54.840 0.082 0.000 1.045 106 L CB 0.557 42.662 42.059 0.076 0.000 1.351 106 L HN 0.120 nan 8.230 nan 0.000 0.419 107 V N -0.230 119.732 119.914 0.081 0.000 2.994 107 V HA 0.880 5.000 4.120 -0.000 0.000 0.318 107 V C 0.828 176.965 176.094 0.072 0.000 1.085 107 V CA 0.049 62.412 62.300 0.106 0.000 0.998 107 V CB 1.425 33.294 31.823 0.076 0.000 1.063 107 V HN 0.733 nan 8.190 nan 0.000 0.447 108 G N 0.341 109.178 108.800 0.061 0.000 2.160 108 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 108 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 108 G C 0.098 174.984 174.900 -0.022 0.000 1.022 108 G CA 0.108 45.220 45.100 0.021 0.000 0.741 108 G HN 1.144 nan 8.290 nan 0.000 0.508 109 C N -0.238 119.028 119.300 -0.057 0.000 2.345 109 C HA 0.845 5.305 4.460 -0.000 0.000 0.370 109 C C 0.956 175.806 174.990 -0.234 0.000 1.209 109 C CA -0.215 58.715 59.018 -0.147 0.000 2.133 109 C CB 1.940 29.546 27.740 -0.222 0.000 2.293 109 C HN 0.505 nan 8.230 nan 0.000 0.544 110 S N 1.576 117.137 115.700 -0.231 0.000 2.112 110 S HA 0.271 4.741 4.470 -0.000 0.000 0.151 110 S C -2.758 171.744 174.600 -0.163 0.000 1.723 110 S CA -0.406 57.672 58.200 -0.204 0.000 1.263 110 S CB 0.092 63.174 63.200 -0.195 0.000 1.194 110 S HN 0.581 nan 8.310 nan 0.000 0.419 111 P HA -0.060 nan 4.420 nan 0.000 0.260 111 P C 0.190 177.423 177.300 -0.112 0.000 1.172 111 P CA 0.121 62.986 63.100 -0.392 0.000 0.760 111 P CB 0.359 31.477 31.700 -0.969 0.000 0.773 112 V N 5.712 125.593 119.914 -0.055 0.000 2.557 112 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 112 V C 1.194 177.282 176.094 -0.010 0.000 1.026 112 V CA 0.699 62.946 62.300 -0.088 0.000 1.137 112 V CB 0.808 32.468 31.823 -0.271 0.000 0.917 112 V HN 0.420 nan 8.190 nan 0.000 0.484 113 V N 6.238 126.164 119.914 0.020 0.000 3.307 113 V HA 0.666 4.786 4.120 -0.000 0.000 0.253 113 V C 0.725 176.829 176.094 0.018 0.000 1.149 113 V CA 1.198 63.512 62.300 0.022 0.000 1.112 113 V CB 0.236 32.061 31.823 0.004 0.000 0.777 113 V HN 1.364 nan 8.190 nan 0.000 0.464 114 A N -0.430 122.419 122.820 0.048 0.000 2.490 114 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 114 A C -1.193 176.473 177.584 0.136 0.000 1.047 114 A CA -0.351 51.723 52.037 0.061 0.000 0.632 114 A CB 1.058 20.067 19.000 0.015 0.000 1.323 114 A HN 0.227 nan 8.150 nan 0.000 0.448 115 E N -0.305 119.983 120.200 0.148 0.000 2.292 115 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 115 E C -2.083 174.694 176.600 0.294 0.000 0.881 115 E CA -0.436 56.083 56.400 0.199 0.000 0.754 115 E CB 1.703 31.446 29.700 0.071 0.000 1.201 115 E HN 1.002 nan 8.360 nan 0.000 0.425 116 F N 2.344 122.394 119.950 0.167 0.000 2.650 116 F HA 0.457 4.984 4.527 -0.000 0.000 0.310 116 F C 0.466 176.353 175.800 0.145 0.000 1.112 116 F CA 0.315 58.379 58.000 0.107 0.000 0.986 116 F CB 1.938 40.952 39.000 0.024 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.643 110.968 108.800 -0.792 0.000 2.296 117 G HA2 0.115 4.075 3.960 -0.000 0.000 0.282 117 G HA3 0.115 4.075 3.960 -0.000 0.000 0.282 117 G C 1.173 175.891 174.900 -0.304 0.000 1.014 117 G CA 1.194 45.959 45.100 -0.559 0.000 0.812 117 G HN 2.422 nan 8.290 nan 0.000 0.508 118 G N -2.056 106.585 108.800 -0.266 0.000 2.157 118 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 118 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 118 G C 0.052 174.649 174.900 -0.504 0.000 0.979 118 G CA 0.713 45.602 45.100 -0.351 0.000 0.650 118 G HN 1.318 nan 8.290 nan 0.000 0.529 119 H N -0.290 118.717 119.070 -0.106 0.000 2.690 119 H HA 0.509 5.065 4.556 -0.000 0.000 0.368 119 H C 0.280 175.533 175.328 -0.125 0.000 1.150 119 H CA -0.658 55.250 56.048 -0.234 0.000 1.174 119 H CB 1.293 30.691 29.762 -0.607 0.000 1.684 119 H HN 0.219 nan 8.280 nan 0.000 0.538 120 R N 1.861 122.310 120.500 -0.084 0.000 2.349 120 R HA 0.318 4.658 4.340 -0.000 0.000 0.299 120 R C -0.864 175.354 176.300 -0.137 0.000 1.027 120 R CA -0.438 55.584 56.100 -0.129 0.000 0.958 120 R CB 0.903 30.928 30.300 -0.459 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.252 120.593 120.300 0.069 0.000 2.429 121 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 121 Y C 0.364 176.357 175.900 0.155 0.000 1.004 121 Y CA -0.764 57.426 58.100 0.151 0.000 1.075 121 Y CB 2.039 40.550 38.460 0.085 0.000 1.214 121 Y HN 0.624 nan 8.280 nan 0.000 0.455 122 A N 1.630 124.646 122.820 0.326 0.000 2.286 122 A HA 0.620 4.940 4.320 -0.000 0.000 0.286 122 A C 0.123 177.761 177.584 0.091 0.000 1.097 122 A CA -0.418 51.749 52.037 0.217 0.000 0.821 122 A CB 0.211 19.277 19.000 0.111 0.000 1.076 122 A HN 0.779 nan 8.150 nan 0.000 0.490 123 S N 0.317 116.025 115.700 0.014 0.000 2.652 123 S HA 0.820 5.290 4.470 -0.000 0.000 0.267 123 S C 0.728 175.308 174.600 -0.034 0.000 1.201 123 S CA 0.185 58.372 58.200 -0.022 0.000 0.996 123 S CB 0.616 63.777 63.200 -0.065 0.000 1.054 123 S HN 2.703 nan 8.310 nan 0.000 0.561 124 G N -0.020 108.767 108.800 -0.021 0.000 2.472 124 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.205 124 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.205 124 G C -0.692 174.204 174.900 -0.006 0.000 1.270 124 G CA -0.200 44.892 45.100 -0.014 0.000 0.974 124 G HN 1.130 nan 8.290 nan 0.000 0.542 125 M N 0.291 119.886 119.600 -0.009 0.000 2.300 125 M HA 0.686 5.166 4.480 -0.000 0.000 0.348 125 M C -0.679 175.614 176.300 -0.011 0.000 1.151 125 M CA -0.826 54.469 55.300 -0.009 0.000 1.046 125 M CB 1.716 34.313 32.600 -0.004 0.000 1.647 125 M HN 0.619 nan 8.290 nan 0.000 0.451 126 V N 6.662 126.568 119.914 -0.014 0.000 2.407 126 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 126 V C -0.296 175.789 176.094 -0.015 0.000 1.018 126 V CA -0.599 61.692 62.300 -0.014 0.000 0.842 126 V CB 1.452 33.262 31.823 -0.022 0.000 0.996 126 V HN 0.794 nan 8.190 nan 0.000 0.426 127 I N 4.889 125.459 120.570 -0.001 0.000 2.331 127 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 127 I C -0.422 175.706 176.117 0.018 0.000 0.998 127 I CA -0.635 60.672 61.300 0.012 0.000 1.267 127 I CB 1.933 39.948 38.000 0.026 0.000 1.386 127 I HN 0.291 nan 8.210 nan 0.000 0.476 128 V N 6.190 126.112 119.914 0.013 0.000 2.333 128 V HA 0.422 4.542 4.120 -0.000 0.000 0.274 128 V C 0.156 176.317 176.094 0.112 0.000 1.028 128 V CA -0.017 62.302 62.300 0.032 0.000 0.851 128 V CB 1.166 32.939 31.823 -0.083 0.000 1.000 128 V HN 0.884 nan 8.190 nan 0.000 0.456 129 T N 2.895 117.557 114.554 0.180 0.000 2.587 129 T HA 0.883 5.233 4.350 -0.000 0.000 0.282 129 T C -0.287 174.517 174.700 0.173 0.000 1.018 129 T CA 0.268 62.465 62.100 0.161 0.000 1.120 129 T CB 1.629 70.552 68.868 0.091 0.000 1.538 129 T HN 1.627 nan 8.240 nan 0.000 0.480 130 G N 1.075 109.925 108.800 0.082 0.000 2.428 130 G HA2 0.223 4.183 3.960 -0.000 0.000 0.681 130 G HA3 0.223 4.183 3.960 -0.000 0.000 0.681 130 G C -1.510 173.389 174.900 -0.002 0.000 1.340 130 G CA -0.450 44.660 45.100 0.017 0.000 0.915 130 G HN 0.640 nan 8.290 nan 0.000 0.645 131 K N 0.477 120.858 120.400 -0.031 0.000 2.307 131 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 131 K C 0.498 177.065 176.600 -0.055 0.000 0.973 131 K CA 0.193 56.464 56.287 -0.027 0.000 0.846 131 K CB 1.250 33.739 32.500 -0.018 0.000 1.100 131 K HN 1.898 nan 8.250 nan 0.000 0.438 132 G N 2.010 110.781 108.800 -0.049 0.000 2.336 132 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.286 132 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.286 132 G C -0.414 174.461 174.900 -0.042 0.000 1.269 132 G CA -0.643 44.418 45.100 -0.065 0.000 0.873 132 G HN 0.500 nan 8.290 nan 0.000 0.494 133 N N 0.166 118.839 118.700 -0.046 0.000 2.290 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 133 N C 1.148 176.676 175.510 0.029 0.000 1.016 133 N CA 0.821 53.867 53.050 -0.007 0.000 0.871 133 N CB -0.136 38.349 38.487 -0.005 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.706 116.393 115.700 -0.021 0.000 2.546 134 S HA 0.198 4.668 4.470 -0.000 0.000 0.290 134 S C 0.815 175.559 174.600 0.239 0.000 1.262 134 S CA -0.411 57.833 58.200 0.074 0.000 1.083 134 S CB 0.446 63.490 63.200 -0.261 0.000 0.859 134 S HN 0.293 nan 8.310 nan 0.000 0.495 135 G N 2.633 111.643 108.800 0.349 0.000 2.380 135 G HA2 0.290 4.250 3.960 -0.000 0.000 0.262 135 G HA3 0.290 4.250 3.960 -0.000 0.000 0.262 135 G C 0.491 175.611 174.900 0.367 0.000 1.243 135 G CA -0.624 44.663 45.100 0.311 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.138 121.702 120.400 0.274 0.000 2.116 136 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 136 K C 2.740 179.374 176.600 0.057 0.000 1.052 136 K CA 1.261 57.650 56.287 0.170 0.000 0.952 136 K CB -0.304 32.285 32.500 0.149 0.000 0.729 136 K HN 0.469 nan 8.250 nan 0.000 0.446 137 T N 1.502 116.123 114.554 0.112 0.000 2.684 137 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 137 T C -1.031 173.773 174.700 0.172 0.000 1.036 137 T CA 1.465 63.650 62.100 0.140 0.000 1.148 137 T CB -0.874 68.102 68.868 0.179 0.000 0.863 137 T HN 0.123 nan 8.240 nan 0.000 0.436 138 P HA -0.001 nan 4.420 nan 0.000 0.218 138 P C 1.665 178.956 177.300 -0.015 0.000 1.149 138 P CA 0.467 63.659 63.100 0.152 0.000 0.817 138 P CB -0.116 31.753 31.700 0.281 0.000 0.785 139 L N 0.403 121.542 121.223 -0.141 0.000 2.056 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 139 L C 2.104 178.748 176.870 -0.377 0.000 1.078 139 L CA 2.108 56.704 54.840 -0.406 0.000 0.749 139 L CB -1.213 40.335 42.059 -0.853 0.000 0.901 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.780 116.954 119.914 -0.300 0.000 2.407 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 140 V C 2.535 178.375 176.094 -0.424 0.000 1.055 140 V CA 1.497 63.590 62.300 -0.346 0.000 1.049 140 V CB -1.251 30.394 31.823 -0.296 0.000 0.662 140 V HN 0.446 nan 8.190 nan 0.000 0.455 141 H N 0.918 119.845 119.070 -0.238 0.000 2.389 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 141 H C 2.496 177.590 175.328 -0.390 0.000 1.081 141 H CA 1.834 57.715 56.048 -0.279 0.000 1.345 141 H CB -0.130 29.604 29.762 -0.047 0.000 1.393 141 H HN 0.584 nan 8.280 nan 0.000 0.520 142 A N 0.860 123.558 122.820 -0.204 0.000 1.929 142 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 142 A C 2.431 179.767 177.584 -0.414 0.000 1.176 142 A CA 0.861 52.743 52.037 -0.259 0.000 0.628 142 A CB -0.554 18.308 19.000 -0.230 0.000 0.816 142 A HN 0.256 nan 8.150 nan 0.000 0.444 143 L N -0.010 120.936 121.223 -0.461 0.000 2.156 143 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 143 L C 2.360 178.879 176.870 -0.586 0.000 1.095 143 L CA 1.879 56.402 54.840 -0.529 0.000 0.770 143 L CB -0.900 40.882 42.059 -0.463 0.000 0.914 143 L HN 0.307 nan 8.230 nan 0.000 0.439 144 G N -1.264 107.122 108.800 -0.689 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 1.507 175.938 174.900 -0.782 0.000 1.174 144 G CA 0.624 45.185 45.100 -0.899 0.000 0.780 144 G HN 0.396 nan 8.290 nan 0.000 0.537 145 E N 1.121 120.890 120.200 -0.719 0.000 2.072 145 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 145 E C 2.813 179.236 176.600 -0.295 0.000 0.985 145 E CA 1.158 57.413 56.400 -0.243 0.000 0.801 145 E CB -0.340 29.309 29.700 -0.084 0.000 0.750 145 E HN 0.269 nan 8.360 nan 0.000 0.452 146 A N 1.311 123.820 122.820 -0.517 0.000 1.877 146 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 146 A C 2.433 179.649 177.584 -0.613 0.000 1.186 146 A CA 1.237 52.784 52.037 -0.817 0.000 0.620 146 A CB -0.669 17.385 19.000 -1.577 0.000 0.822 146 A HN 0.304 nan 8.150 nan 0.000 0.443 147 L N -0.791 120.114 121.223 -0.530 0.000 2.291 147 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 147 L C 2.701 179.450 176.870 -0.202 0.000 1.120 147 L CA 0.712 55.344 54.840 -0.347 0.000 0.799 147 L CB -0.765 41.077 42.059 -0.363 0.000 0.925 147 L HN 0.499 nan 8.230 nan 0.000 0.446 148 G N -0.272 108.418 108.800 -0.183 0.000 2.422 148 G HA2 0.074 4.034 3.960 -0.000 0.000 0.218 148 G HA3 0.074 4.034 3.960 -0.000 0.000 0.218 148 G C 1.292 176.164 174.900 -0.047 0.000 1.146 148 G CA 0.844 45.900 45.100 -0.074 0.000 0.769 148 G HN 0.511 nan 8.290 nan 0.000 0.547 149 G N 0.570 109.336 108.800 -0.056 0.000 2.677 149 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.321 149 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.321 149 G C 1.272 176.181 174.900 0.014 0.000 1.181 149 G CA 1.049 46.146 45.100 -0.005 0.000 0.965 149 G HN 0.525 nan 8.290 nan 0.000 0.548 150 K N 1.395 121.807 120.400 0.020 0.000 2.296 150 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 150 K C 0.127 176.740 176.600 0.022 0.000 1.048 150 K CA 0.890 57.192 56.287 0.024 0.000 0.966 150 K CB 0.022 32.539 32.500 0.028 0.000 0.754 150 K HN 0.477 nan 8.250 nan 0.000 0.466 151 D N 1.119 121.530 120.400 0.018 0.000 2.277 151 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 151 D C -0.205 176.107 176.300 0.021 0.000 1.032 151 D CA -0.277 53.736 54.000 0.021 0.000 0.947 151 D CB 1.262 42.074 40.800 0.020 0.000 1.159 151 D HN -0.145 nan 8.370 nan 0.000 0.460 152 K N 0.362 120.764 120.400 0.002 0.000 2.168 152 K HA 0.243 4.563 4.320 -0.000 0.000 0.258 152 K C -0.338 176.237 176.600 -0.041 0.000 1.010 152 K CA -0.503 55.756 56.287 -0.047 0.000 0.929 152 K CB 0.607 33.031 32.500 -0.127 0.000 0.998 152 K HN 0.429 nan 8.250 nan 0.000 0.479 153 Y N -1.405 118.819 120.300 -0.127 0.000 2.457 153 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 153 Y C -0.564 175.206 175.900 -0.215 0.000 1.119 153 Y CA -1.467 56.535 58.100 -0.164 0.000 1.143 153 Y CB 0.977 39.350 38.460 -0.146 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.779 124.498 122.820 -0.168 0.000 2.301 154 A HA 0.667 4.987 4.320 -0.000 0.000 0.312 154 A C -0.555 176.994 177.584 -0.058 0.000 1.182 154 A CA -0.620 51.252 52.037 -0.275 0.000 0.826 154 A CB 0.271 19.052 19.000 -0.366 0.000 1.134 154 A HN 0.807 nan 8.150 nan 0.000 0.501 155 T N 2.123 116.626 114.554 -0.086 0.000 2.791 155 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 155 T C -0.549 174.143 174.700 -0.013 0.000 0.999 155 T CA -0.249 61.857 62.100 0.011 0.000 0.952 155 T CB 1.011 69.927 68.868 0.081 0.000 0.938 155 T HN 0.394 nan 8.240 nan 0.000 0.444 156 V N 5.169 125.094 119.914 0.018 0.000 2.370 156 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 156 V C 0.347 176.502 176.094 0.101 0.000 1.029 156 V CA -0.761 61.570 62.300 0.051 0.000 0.870 156 V CB 1.041 32.907 31.823 0.073 0.000 0.984 156 V HN 0.695 nan 8.190 nan 0.000 0.451 157 R N 4.074 124.588 120.500 0.023 0.000 2.393 157 R HA 0.669 5.009 4.340 -0.000 0.000 0.310 157 R C -1.329 175.066 176.300 0.160 0.000 0.968 157 R CA -0.467 55.582 56.100 -0.085 0.000 0.867 157 R CB 1.859 31.735 30.300 -0.707 0.000 1.124 157 R HN 0.589 nan 8.270 nan 0.000 0.450 158 F N 0.174 120.195 119.950 0.118 0.000 2.615 158 F HA 0.364 4.891 4.527 -0.000 0.000 0.312 158 F C 0.291 176.141 175.800 0.083 0.000 1.119 158 F CA -0.375 57.636 58.000 0.017 0.000 0.979 158 F CB 1.961 40.663 39.000 -0.498 0.000 1.266 158 F HN 0.712 nan 8.300 nan 0.000 0.444 159 G N 3.231 111.585 108.800 -0.744 0.000 2.323 159 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.292 159 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.292 159 G C -0.523 174.147 174.900 -0.382 0.000 1.040 159 G CA 0.663 45.325 45.100 -0.730 0.000 0.942 159 G HN 0.730 nan 8.290 nan 0.000 0.506 160 E N -0.395 119.587 120.200 -0.364 0.000 2.266 160 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 160 E C -1.998 174.326 176.600 -0.460 0.000 0.879 160 E CA -2.298 53.783 56.400 -0.531 0.000 0.762 160 E CB 1.913 31.037 29.700 -0.961 0.000 1.199 160 E HN -0.010 nan 8.360 nan 0.000 0.422 161 P HA 0.115 nan 4.420 nan 0.000 0.228 161 P C -0.905 176.288 177.300 -0.177 0.000 1.748 161 P CA -0.027 62.958 63.100 -0.191 0.000 0.909 161 P CB -0.115 31.505 31.700 -0.134 0.000 1.882 162 L N 0.282 121.363 121.223 -0.238 0.000 2.301 162 L HA 0.386 4.726 4.340 -0.000 0.000 0.264 162 L C 0.834 177.756 176.870 0.087 0.000 1.016 162 L CA -1.143 53.634 54.840 -0.106 0.000 0.821 162 L CB 1.538 43.486 42.059 -0.186 0.000 1.346 162 L HN 0.020 nan 8.230 nan 0.000 0.429 163 S N -0.339 115.427 115.700 0.109 0.000 2.560 163 S HA 0.394 4.864 4.470 -0.000 0.000 0.284 163 S C 1.055 175.763 174.600 0.180 0.000 1.327 163 S CA 0.206 58.476 58.200 0.117 0.000 1.055 163 S CB 0.502 63.743 63.200 0.068 0.000 0.868 163 S HN 1.473 nan 8.310 nan 0.000 0.506 164 G N 1.247 110.120 108.800 0.122 0.000 2.168 164 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 164 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 164 G C -0.149 174.796 174.900 0.075 0.000 0.977 164 G CA 0.516 45.663 45.100 0.079 0.000 0.659 164 G HN 0.845 nan 8.290 nan 0.000 0.533 165 Y N 0.853 121.166 120.300 0.021 0.000 2.336 165 Y HA 0.404 4.954 4.550 -0.000 0.000 0.335 165 Y C 0.888 176.813 175.900 0.043 0.000 1.046 165 Y CA -0.211 57.906 58.100 0.028 0.000 1.198 165 Y CB 0.766 39.221 38.460 -0.008 0.000 1.182 165 Y HN 0.303 nan 8.280 nan 0.000 0.502 166 N N 1.005 119.809 118.700 0.173 0.000 2.518 166 N HA 0.061 4.801 4.740 -0.000 0.000 0.266 166 N C 0.365 176.030 175.510 0.257 0.000 1.196 166 N CA 0.347 53.521 53.050 0.206 0.000 0.947 166 N CB 0.825 39.445 38.487 0.222 0.000 1.098 166 N HN 0.677 nan 8.380 nan 0.000 0.450 167 T N -1.744 112.936 114.554 0.209 0.000 3.111 167 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 167 T C -0.246 174.656 174.700 0.336 0.000 0.983 167 T CA -0.529 61.632 62.100 0.101 0.000 0.900 167 T CB -0.198 68.657 68.868 -0.021 0.000 1.132 167 T HN 0.451 nan 8.240 nan 0.000 0.531 168 D N 0.828 121.467 120.400 0.399 0.000 2.317 168 D HA 0.228 4.868 4.640 -0.000 0.000 0.234 168 D C 0.459 177.005 176.300 0.410 0.000 1.112 168 D CA -0.813 53.401 54.000 0.356 0.000 0.840 168 D CB 0.932 41.866 40.800 0.222 0.000 1.078 168 D HN 0.064 nan 8.370 nan 0.000 0.486 169 F N 4.926 125.049 119.950 0.289 0.000 2.154 169 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 169 F C 1.647 177.512 175.800 0.108 0.000 1.087 169 F CA 1.487 59.568 58.000 0.135 0.000 1.274 169 F CB 0.107 39.211 39.000 0.174 0.000 1.009 169 F HN 0.378 nan 8.300 nan 0.000 0.485 170 N N 0.061 118.896 118.700 0.226 0.000 2.244 170 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 170 N C 1.994 177.507 175.510 0.005 0.000 1.016 170 N CA 1.414 54.530 53.050 0.110 0.000 0.866 170 N CB -0.558 38.040 38.487 0.186 0.000 0.980 170 N HN 0.251 nan 8.380 nan 0.000 0.430 171 V N 0.836 120.776 119.914 0.043 0.000 2.548 171 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 171 V C 1.937 178.009 176.094 -0.037 0.000 1.055 171 V CA 0.870 63.188 62.300 0.030 0.000 1.065 171 V CB -0.612 31.263 31.823 0.087 0.000 0.681 171 V HN 0.131 nan 8.190 nan 0.000 0.462 172 F N 1.864 121.609 119.950 -0.341 0.000 2.069 172 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 172 F C 2.333 177.819 175.800 -0.522 0.000 1.113 172 F CA 2.219 59.879 58.000 -0.567 0.000 1.214 172 F CB -0.639 37.633 39.000 -1.214 0.000 0.978 172 F HN 0.116 nan 8.300 nan 0.000 0.474 173 V N -1.832 117.650 119.914 -0.721 0.000 2.759 173 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 173 V C 2.169 178.021 176.094 -0.402 0.000 1.080 173 V CA 2.182 64.084 62.300 -0.664 0.000 1.101 173 V CB -0.936 30.615 31.823 -0.454 0.000 0.698 173 V HN 0.455 nan 8.190 nan 0.000 0.477 174 D N 0.704 120.962 120.400 -0.237 0.000 2.097 174 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 174 D C 1.740 177.895 176.300 -0.242 0.000 0.984 174 D CA 1.733 55.667 54.000 -0.110 0.000 0.826 174 D CB -0.017 40.798 40.800 0.024 0.000 0.973 174 D HN 0.488 nan 8.370 nan 0.000 0.460 175 D N 0.449 120.712 120.400 -0.229 0.000 2.144 175 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 175 D C 2.283 178.413 176.300 -0.284 0.000 0.984 175 D CA 0.453 54.332 54.000 -0.203 0.000 0.834 175 D CB -0.190 40.535 40.800 -0.125 0.000 0.955 175 D HN 0.393 nan 8.370 nan 0.000 0.465 176 I N 1.062 121.368 120.570 -0.440 0.000 2.252 176 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 176 I C 2.500 178.390 176.117 -0.377 0.000 1.102 176 I CA 0.894 61.933 61.300 -0.435 0.000 1.385 176 I CB -0.225 37.400 38.000 -0.626 0.000 1.064 176 I HN -0.082 nan 8.210 nan 0.000 0.414 177 A N 1.013 123.536 122.820 -0.495 0.000 1.877 177 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 177 A C 2.447 179.718 177.584 -0.522 0.000 1.186 177 A CA 1.982 53.643 52.037 -0.626 0.000 0.620 177 A CB -0.709 17.615 19.000 -1.127 0.000 0.822 177 A HN 0.374 nan 8.150 nan 0.000 0.443 178 R N -0.338 119.872 120.500 -0.484 0.000 2.081 178 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 178 R C 2.258 178.496 176.300 -0.104 0.000 1.131 178 R CA 1.584 57.522 56.100 -0.270 0.000 0.960 178 R CB -0.457 29.735 30.300 -0.180 0.000 0.856 178 R HN 0.420 nan 8.270 nan 0.000 0.436 179 A N 0.988 123.762 122.820 -0.077 0.000 1.902 179 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 179 A C 2.234 179.872 177.584 0.090 0.000 1.181 179 A CA 1.694 53.768 52.037 0.062 0.000 0.623 179 A CB -0.445 18.551 19.000 -0.005 0.000 0.818 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 M N -0.913 118.702 119.600 0.024 0.000 2.296 180 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 180 M C 1.882 178.324 176.300 0.238 0.000 1.064 180 M CA 0.965 56.349 55.300 0.139 0.000 1.109 180 M CB -0.346 32.319 32.600 0.108 0.000 1.396 180 M HN 0.349 nan 8.290 nan 0.000 0.430 181 L N -0.539 120.758 121.223 0.124 0.000 2.240 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 181 L C 1.914 178.815 176.870 0.052 0.000 1.106 181 L CA 1.069 55.994 54.840 0.140 0.000 0.793 181 L CB -0.096 41.986 42.059 0.038 0.000 0.927 181 L HN 0.371 nan 8.230 nan 0.000 0.446 182 Q N -2.152 117.635 119.800 -0.021 0.000 2.214 182 Q HA 0.210 4.550 4.340 -0.000 0.000 0.229 182 Q C -0.397 175.299 176.000 -0.507 0.000 0.835 182 Q CA 0.034 55.682 55.803 -0.258 0.000 0.953 182 Q CB 1.106 29.599 28.738 -0.408 0.000 1.131 182 Q HN 0.412 nan 8.270 nan 0.000 0.501 183 H N -1.088 118.101 119.070 0.197 0.000 2.895 183 H HA 0.302 4.858 4.556 -0.000 0.000 0.373 183 H C -0.006 175.217 175.328 -0.176 0.000 1.174 183 H CA -0.547 55.539 56.048 0.064 0.000 1.144 183 H CB 1.852 31.608 29.762 -0.011 0.000 1.793 183 H HN -0.080 nan 8.280 nan 0.000 0.551 184 R N 0.820 121.001 120.500 -0.531 0.000 2.100 184 R HA 0.130 4.470 4.340 -0.000 0.000 0.220 184 R C -0.210 175.877 176.300 -0.356 0.000 1.091 184 R CA 0.613 56.124 56.100 -0.982 0.000 0.986 184 R CB 0.509 30.101 30.300 -1.181 0.000 0.888 184 R HN 0.222 nan 8.270 nan 0.000 0.444 185 V N 2.270 122.074 119.914 -0.182 0.000 2.407 185 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 185 V C -0.528 175.549 176.094 -0.029 0.000 1.018 185 V CA -0.585 61.652 62.300 -0.106 0.000 0.842 185 V CB 1.683 33.445 31.823 -0.102 0.000 0.996 185 V HN 0.097 nan 8.190 nan 0.000 0.426 186 I N 4.753 125.299 120.570 -0.040 0.000 2.509 186 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 186 I C -0.693 175.398 176.117 -0.044 0.000 1.020 186 I CA -0.974 60.316 61.300 -0.016 0.000 1.088 186 I CB 2.406 40.398 38.000 -0.013 0.000 1.267 186 I HN 0.243 nan 8.210 nan 0.000 0.430 187 V N 6.765 126.668 119.914 -0.018 0.000 2.448 187 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 187 V C -0.170 175.910 176.094 -0.024 0.000 1.025 187 V CA -0.455 61.797 62.300 -0.080 0.000 0.859 187 V CB 2.080 33.802 31.823 -0.168 0.000 0.988 187 V HN 0.471 nan 8.190 nan 0.000 0.431 188 I N 3.995 124.565 120.570 -0.001 0.000 2.354 188 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 188 I C -0.654 175.522 176.117 0.099 0.000 1.007 188 I CA -0.332 61.029 61.300 0.102 0.000 1.167 188 I CB 1.586 39.687 38.000 0.167 0.000 1.320 188 I HN 0.523 nan 8.210 nan 0.000 0.458 189 D N 5.919 126.401 120.400 0.136 0.000 2.396 189 D HA 0.265 4.905 4.640 -0.000 0.000 0.225 189 D C -0.372 176.051 176.300 0.205 0.000 1.121 189 D CA 0.430 54.521 54.000 0.151 0.000 0.853 189 D CB 0.859 41.782 40.800 0.204 0.000 1.043 189 D HN 0.496 nan 8.370 nan 0.000 0.500 190 S N 3.350 119.134 115.700 0.141 0.000 3.225 190 S HA -0.133 4.337 4.470 -0.000 0.000 0.812 190 S C 0.398 175.078 174.600 0.134 0.000 0.610 190 S CA -0.422 57.840 58.200 0.104 0.000 1.518 190 S CB -1.112 62.118 63.200 0.050 0.000 1.023 190 S HN 0.607 nan 8.310 nan 0.000 0.891 191 L N 3.316 124.617 121.223 0.130 0.000 2.611 191 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 191 L C 1.468 178.418 176.870 0.133 0.000 1.137 191 L CA 0.180 55.122 54.840 0.170 0.000 0.901 191 L CB -0.160 41.989 42.059 0.151 0.000 1.098 191 L HN 0.644 nan 8.230 nan 0.000 0.456 192 K N 0.163 120.604 120.400 0.069 0.000 2.188 192 K HA -0.069 4.251 4.320 -0.000 0.000 0.246 192 K C 0.654 177.270 176.600 0.027 0.000 1.026 192 K CA 0.303 56.604 56.287 0.023 0.000 0.871 192 K CB 0.489 32.968 32.500 -0.036 0.000 1.042 192 K HN 0.119 nan 8.250 nan 0.000 0.509 193 N N -1.820 116.882 118.700 0.003 0.000 3.078 193 N HA -0.271 4.469 4.740 -0.000 0.000 0.221 193 N C 0.236 175.825 175.510 0.132 0.000 0.163 193 N CA 1.688 54.754 53.050 0.028 0.000 3.866 193 N CB -1.636 36.808 38.487 -0.072 0.000 1.005 193 N HN 0.471 nan 8.380 nan 0.000 0.246 194 V N 3.218 123.281 119.914 0.248 0.000 3.096 194 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 194 V C 1.385 177.578 176.094 0.166 0.000 1.088 194 V CA 0.153 62.608 62.300 0.259 0.000 1.129 194 V CB -0.093 31.973 31.823 0.405 0.000 1.014 194 V HN 0.399 nan 8.190 nan 0.000 0.486 208 S N 5.774 121.439 115.700 -0.058 0.000 2.584 208 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 208 S C 1.190 175.761 174.600 -0.047 0.000 1.346 208 S CA -0.196 57.951 58.200 -0.089 0.000 1.018 208 S CB 1.223 64.313 63.200 -0.183 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.367 121.848 120.500 -0.030 0.000 2.096 209 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 209 R C 2.543 178.892 176.300 0.081 0.000 1.127 209 R CA 1.374 57.500 56.100 0.043 0.000 0.968 209 R CB -1.116 29.201 30.300 0.028 0.000 0.861 209 R HN 0.880 nan 8.270 nan 0.000 0.440 210 G N 0.671 109.456 108.800 -0.024 0.000 2.421 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 210 G C 1.542 176.454 174.900 0.020 0.000 1.171 210 G CA 0.783 45.895 45.100 0.019 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.225 122.886 122.820 -0.265 0.000 1.902 211 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 211 A C 2.186 179.858 177.584 0.145 0.000 1.181 211 A CA 1.603 53.619 52.037 -0.035 0.000 0.623 211 A CB -0.535 18.405 19.000 -0.099 0.000 0.818 211 A HN 0.395 nan 8.150 nan 0.000 0.443 212 F N 1.087 121.041 119.950 0.007 0.000 2.146 212 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 212 F C 1.785 177.619 175.800 0.057 0.000 1.096 212 F CA 1.865 59.885 58.000 0.032 0.000 1.275 212 F CB -0.109 38.898 39.000 0.011 0.000 1.008 212 F HN 0.225 nan 8.300 nan 0.000 0.480 213 D N 0.477 120.955 120.400 0.129 0.000 2.097 213 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 213 D C 2.527 178.826 176.300 -0.002 0.000 0.989 213 D CA 1.045 55.077 54.000 0.053 0.000 0.827 213 D CB -0.698 40.179 40.800 0.129 0.000 0.966 213 D HN 0.236 nan 8.370 nan 0.000 0.456 214 L N 1.009 122.284 121.223 0.088 0.000 2.012 214 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 214 L C 2.270 179.145 176.870 0.008 0.000 1.073 214 L CA 1.334 56.222 54.840 0.080 0.000 0.748 214 L CB -0.825 41.376 42.059 0.236 0.000 0.891 214 L HN 0.074 nan 8.230 nan 0.000 0.431 215 L N 0.301 121.515 121.223 -0.015 0.000 2.127 215 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 215 L C 2.544 179.332 176.870 -0.136 0.000 1.089 215 L CA 2.252 57.053 54.840 -0.064 0.000 0.757 215 L CB -0.594 41.413 42.059 -0.087 0.000 0.899 215 L HN 0.525 nan 8.230 nan 0.000 0.434 216 S N -3.245 112.320 115.700 -0.225 0.000 2.556 216 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 216 S C 1.142 175.685 174.600 -0.095 0.000 0.970 216 S CA 0.097 58.178 58.200 -0.199 0.000 0.912 216 S CB -0.105 62.896 63.200 -0.331 0.000 0.790 216 S HN 0.424 nan 8.310 nan 0.000 0.504 217 D N 1.486 121.845 120.400 -0.068 0.000 2.525 217 D HA 0.261 4.901 4.640 -0.000 0.000 0.248 217 D C 1.705 177.988 176.300 -0.028 0.000 1.000 217 D CA 0.075 54.055 54.000 -0.033 0.000 0.923 217 D CB -0.300 40.481 40.800 -0.032 0.000 1.101 217 D HN 0.316 nan 8.370 nan 0.000 0.493 218 I N 1.512 122.058 120.570 -0.040 0.000 2.236 218 I HA -0.248 3.922 4.170 -0.000 0.000 0.249 218 I C 2.086 178.200 176.117 -0.004 0.000 1.102 218 I CA 1.706 62.983 61.300 -0.039 0.000 1.365 218 I CB -0.028 37.944 38.000 -0.046 0.000 1.051 218 I HN 0.009 nan 8.210 nan 0.000 0.420 219 G N -0.198 108.601 108.800 -0.001 0.000 2.421 219 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 219 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 219 G C 1.717 176.637 174.900 0.034 0.000 1.171 219 G CA 0.703 45.808 45.100 0.008 0.000 0.775 219 G HN 0.563 nan 8.290 nan 0.000 0.543 220 A N 0.395 123.243 122.820 0.047 0.000 1.930 220 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 220 A C 2.458 180.148 177.584 0.176 0.000 1.175 220 A CA 1.631 53.721 52.037 0.089 0.000 0.627 220 A CB -0.314 18.738 19.000 0.087 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.471 119.228 119.600 0.164 0.000 2.086 221 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 221 M C 2.566 179.134 176.300 0.447 0.000 1.067 221 M CA 1.594 57.073 55.300 0.297 0.000 1.116 221 M CB -0.428 32.167 32.600 -0.009 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.311 123.263 122.820 0.221 0.000 1.877 222 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 222 A C 2.364 180.027 177.584 0.132 0.000 1.186 222 A CA 1.903 54.050 52.037 0.182 0.000 0.620 222 A CB -1.014 18.036 19.000 0.083 0.000 0.822 222 A HN 0.501 nan 8.150 nan 0.000 0.443 223 A N -0.694 122.166 122.820 0.067 0.000 1.933 223 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 223 A C 2.411 179.957 177.584 -0.064 0.000 1.175 223 A CA 2.014 54.020 52.037 -0.051 0.000 0.628 223 A CB -0.752 18.208 19.000 -0.068 0.000 0.814 223 A HN 0.441 nan 8.150 nan 0.000 0.444 224 S N -0.927 114.843 115.700 0.115 0.000 2.383 224 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 224 S C 2.084 176.793 174.600 0.182 0.000 1.026 224 S CA 1.552 59.860 58.200 0.180 0.000 0.981 224 S CB -0.222 63.107 63.200 0.216 0.000 0.818 224 S HN 0.652 nan 8.310 nan 0.000 0.472 225 R N 0.859 121.433 120.500 0.123 0.000 2.119 225 R HA 0.105 4.445 4.340 -0.000 0.000 0.222 225 R C 1.297 177.788 176.300 0.318 0.000 1.088 225 R CA 1.354 57.502 56.100 0.081 0.000 0.984 225 R CB -0.406 30.016 30.300 0.204 0.000 0.884 225 R HN 0.389 nan 8.270 nan 0.000 0.447 226 G N -0.784 108.144 108.800 0.213 0.000 2.134 226 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.209 226 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.209 226 G C 0.208 175.252 174.900 0.241 0.000 0.993 226 G CA 0.113 45.319 45.100 0.176 0.000 0.669 226 G HN 0.591 nan 8.290 nan 0.000 0.519 227 C N -0.961 118.470 119.300 0.218 0.000 2.349 227 C HA 0.920 5.380 4.460 -0.000 0.000 0.361 227 C C 0.687 175.688 174.990 0.018 0.000 1.189 227 C CA -0.930 58.132 59.018 0.074 0.000 2.155 227 C CB 1.827 29.649 27.740 0.137 0.000 2.336 227 C HN 1.049 nan 8.230 nan 0.000 0.540 228 V N 2.040 121.931 119.914 -0.038 0.000 2.495 228 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 228 V C -0.647 175.422 176.094 -0.042 0.000 1.031 228 V CA -0.240 62.039 62.300 -0.035 0.000 0.871 228 V CB 1.793 33.585 31.823 -0.051 0.000 0.988 228 V HN 0.911 nan 8.190 nan 0.000 0.432 229 V N 8.364 128.260 119.914 -0.030 0.000 2.328 229 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 229 V C -0.004 176.062 176.094 -0.047 0.000 1.021 229 V CA -0.335 61.944 62.300 -0.035 0.000 0.838 229 V CB 1.389 33.199 31.823 -0.022 0.000 0.999 229 V HN 0.718 nan 8.190 nan 0.000 0.447 230 I N 4.930 125.454 120.570 -0.076 0.000 2.307 230 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 230 I C 0.473 176.544 176.117 -0.076 0.000 1.054 230 I CA -0.129 61.110 61.300 -0.101 0.000 1.218 230 I CB 1.158 39.049 38.000 -0.181 0.000 1.398 230 I HN 0.636 nan 8.210 nan 0.000 0.475 231 A N 4.898 127.698 122.820 -0.034 0.000 2.303 231 A HA 0.686 5.006 4.320 -0.000 0.000 0.320 231 A C 0.138 177.728 177.584 0.010 0.000 1.192 231 A CA -0.549 51.494 52.037 0.009 0.000 0.821 231 A CB 1.003 20.037 19.000 0.056 0.000 1.188 231 A HN 0.683 nan 8.150 nan 0.000 0.492 232 S N 1.568 117.280 115.700 0.020 0.000 2.562 232 S HA 0.647 5.117 4.470 -0.000 0.000 0.275 232 S C -0.597 174.039 174.600 0.061 0.000 1.281 232 S CA -0.438 57.782 58.200 0.032 0.000 1.045 232 S CB 1.109 64.329 63.200 0.032 0.000 0.962 232 S HN 1.451 nan 8.310 nan 0.000 0.503 233 L N 2.419 123.682 121.223 0.066 0.000 2.555 233 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 233 L C -1.662 175.247 176.870 0.066 0.000 0.972 233 L CA -0.445 54.435 54.840 0.066 0.000 0.876 233 L CB 1.349 43.448 42.059 0.066 0.000 1.216 233 L HN 0.766 nan 8.230 nan 0.000 0.415 234 N N 6.378 125.111 118.700 0.054 0.000 2.444 234 N HA 0.474 5.214 4.740 -0.000 0.000 0.271 234 N C -2.176 173.355 175.510 0.036 0.000 1.069 234 N CA -1.181 51.898 53.050 0.048 0.000 0.965 234 N CB 1.154 39.663 38.487 0.037 0.000 1.092 234 N HN 0.441 nan 8.380 nan 0.000 0.476 235 P HA 0.013 nan 4.420 nan 0.000 0.261 235 P C 0.168 177.478 177.300 0.016 0.000 1.650 235 P CA 0.052 63.167 63.100 0.025 0.000 0.846 235 P CB -0.173 31.541 31.700 0.022 0.000 1.758 236 T N -0.005 114.558 114.554 0.014 0.000 2.217 236 T HA -0.211 4.139 4.350 -0.000 0.000 0.206 236 T C 1.014 175.716 174.700 0.004 0.000 1.634 236 T CA 1.469 63.573 62.100 0.006 0.000 1.183 236 T CB -1.046 67.822 68.868 0.000 0.000 0.861 236 T HN 0.362 nan 8.240 nan 0.000 0.392 237 S N 1.629 117.330 115.700 0.003 0.000 2.593 237 S HA -0.041 4.429 4.470 -0.000 0.000 0.300 237 S C 0.628 175.231 174.600 0.004 0.000 1.267 237 S CA -0.080 58.122 58.200 0.002 0.000 1.065 237 S CB -0.370 62.832 63.200 0.003 0.000 0.807 237 S HN 0.447 nan 8.310 nan 0.000 0.499 238 N N 3.125 121.826 118.700 0.002 0.000 2.378 238 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 238 N C -1.013 174.499 175.510 0.003 0.000 1.137 238 N CA -0.166 52.885 53.050 0.002 0.000 0.862 238 N CB 0.198 38.684 38.487 -0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.487 121.889 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 239 D C 1.218 177.523 176.300 0.008 0.000 1.190 239 D CA -0.499 53.504 54.000 0.005 0.000 0.867 239 D CB 0.574 41.377 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.674 124.078 120.400 0.007 0.000 2.369 240 D HA -0.306 4.334 4.640 -0.000 0.000 0.213 240 D C 1.195 177.502 176.300 0.012 0.000 0.982 240 D CA 0.926 54.932 54.000 0.009 0.000 0.931 240 D CB 0.023 40.827 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.217 121.624 120.400 0.012 0.000 2.262 241 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 241 K C 2.436 179.049 176.600 0.023 0.000 1.049 241 K CA 0.806 57.102 56.287 0.015 0.000 0.979 241 K CB -0.322 32.185 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.419 118.164 120.570 0.022 0.000 4.035 242 I HA 0.110 4.280 4.170 -0.000 0.000 0.321 242 I C 1.383 177.517 176.117 0.028 0.000 1.289 242 I CA -0.257 61.060 61.300 0.029 0.000 1.236 242 I CB 0.504 38.520 38.000 0.027 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.696 121.623 119.914 0.022 0.000 2.626 243 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 243 V C 2.493 178.600 176.094 0.022 0.000 1.067 243 V CA 2.033 64.345 62.300 0.020 0.000 1.081 243 V CB -0.691 31.140 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.077 120.137 120.200 0.024 0.000 2.318 244 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 244 E C 1.741 178.362 176.600 0.035 0.000 0.998 244 E CA 0.295 56.710 56.400 0.026 0.000 0.859 244 E CB -0.073 29.642 29.700 0.025 0.000 0.812 244 E HN 0.437 nan 8.360 nan 0.000 0.492 245 L N -0.566 120.681 121.223 0.041 0.000 2.313 245 L HA 0.025 4.364 4.340 -0.000 0.000 0.214 245 L C 1.665 178.564 176.870 0.049 0.000 1.119 245 L CA 1.054 55.926 54.840 0.054 0.000 0.809 245 L CB -0.055 42.042 42.059 0.063 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.528 119.411 119.914 0.041 0.000 2.446 246 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 246 V C 2.404 178.517 176.094 0.032 0.000 1.039 246 V CA 1.501 63.824 62.300 0.038 0.000 1.045 246 V CB -0.515 31.329 31.823 0.035 0.000 0.681 246 V HN 0.396 nan 8.190 nan 0.000 0.459 247 K N -0.056 120.360 120.400 0.028 0.000 2.288 247 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 247 K C 2.078 178.692 176.600 0.022 0.000 1.048 247 K CA 1.207 57.508 56.287 0.022 0.000 0.956 247 K CB 0.040 32.550 32.500 0.018 0.000 0.746 247 K HN 0.372 nan 8.250 nan 0.000 0.461 248 E N 1.364 121.580 120.200 0.028 0.000 2.051 248 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 248 E C 1.825 178.438 176.600 0.022 0.000 0.979 248 E CA 1.235 57.652 56.400 0.028 0.000 0.803 248 E CB -0.134 29.591 29.700 0.041 0.000 0.761 248 E HN 0.192 nan 8.360 nan 0.000 0.451 249 A N 0.138 122.973 122.820 0.025 0.000 1.883 249 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 249 A C 2.440 180.032 177.584 0.014 0.000 1.186 249 A CA 2.145 54.193 52.037 0.017 0.000 0.624 249 A CB -0.864 18.154 19.000 0.030 0.000 0.822 249 A HN 0.306 nan 8.150 nan 0.000 0.444 250 S N -1.012 114.700 115.700 0.019 0.000 2.368 250 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 250 S C 2.093 176.697 174.600 0.006 0.000 1.029 250 S CA 1.300 59.509 58.200 0.015 0.000 0.988 250 S CB -0.307 62.905 63.200 0.021 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.935 121.439 120.500 0.007 0.000 2.057 251 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 251 R C 1.702 178.001 176.300 -0.002 0.000 1.136 251 R CA 1.706 57.807 56.100 0.002 0.000 0.952 251 R CB -0.184 30.120 30.300 0.006 0.000 0.848 251 R HN 0.293 nan 8.270 nan 0.000 0.430 252 S N 0.078 115.779 115.700 0.000 0.000 2.505 252 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 252 S C 0.745 175.338 174.600 -0.011 0.000 1.018 252 S CA -0.249 57.949 58.200 -0.003 0.000 0.911 252 S CB 0.464 63.667 63.200 0.004 0.000 0.818 252 S HN 0.370 nan 8.310 nan 0.000 0.497 253 N N 1.397 120.089 118.700 -0.014 0.000 2.236 253 N HA 0.220 4.960 4.740 -0.000 0.000 0.196 253 N C -0.508 174.993 175.510 -0.016 0.000 1.114 253 N CA 0.145 53.182 53.050 -0.022 0.000 0.859 253 N CB 0.724 39.191 38.487 -0.034 0.000 0.982 253 N HN 0.129 nan 8.380 nan 0.000 0.493 254 S N -0.520 115.172 115.700 -0.013 0.000 2.509 254 S HA 0.307 4.777 4.470 -0.000 0.000 0.297 254 S C 1.089 175.674 174.600 -0.026 0.000 1.118 254 S CA -0.534 57.658 58.200 -0.014 0.000 1.074 254 S CB 2.427 65.622 63.200 -0.008 0.000 1.038 254 S HN 0.050 nan 8.310 nan 0.000 0.498 255 T N 1.769 116.305 114.554 -0.030 0.000 2.937 255 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 255 T C 0.494 175.159 174.700 -0.059 0.000 1.051 255 T CA 0.680 62.750 62.100 -0.050 0.000 1.141 255 T CB 0.113 68.951 68.868 -0.050 0.000 0.879 255 T HN 0.489 nan 8.240 nan 0.000 0.459 256 S N -0.158 115.520 115.700 -0.037 0.000 2.595 256 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 256 S C -1.493 173.096 174.600 -0.018 0.000 1.117 256 S CA -0.769 57.411 58.200 -0.033 0.000 0.873 256 S CB 2.263 65.460 63.200 -0.006 0.000 1.108 256 S HN 0.212 nan 8.310 nan 0.000 0.477 257 L N 2.088 123.299 121.223 -0.019 0.000 2.408 257 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 257 L C -1.709 175.165 176.870 0.007 0.000 0.986 257 L CA -0.705 54.134 54.840 -0.002 0.000 0.820 257 L CB 1.806 43.864 42.059 -0.003 0.000 1.303 257 L HN 0.469 nan 8.230 nan 0.000 0.411 258 V N 5.568 125.504 119.914 0.038 0.000 2.409 258 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 258 V C -0.207 176.016 176.094 0.215 0.000 1.017 258 V CA -0.443 61.907 62.300 0.082 0.000 0.841 258 V CB 1.614 33.439 31.823 0.003 0.000 1.003 258 V HN 0.584 nan 8.190 nan 0.000 0.426 259 I N 2.303 123.015 120.570 0.237 0.000 2.569 259 I HA 0.835 5.005 4.170 -0.000 0.000 0.296 259 I C 0.398 176.592 176.117 0.128 0.000 1.028 259 I CA -0.505 60.923 61.300 0.214 0.000 1.082 259 I CB 2.436 40.476 38.000 0.067 0.000 1.264 259 I HN 0.556 nan 8.210 nan 0.000 0.429 260 S N 3.185 118.767 115.700 -0.196 0.000 2.593 260 S HA 0.550 5.020 4.470 -0.000 0.000 0.269 260 S C 0.319 174.690 174.600 -0.381 0.000 1.334 260 S CA 0.023 57.765 58.200 -0.762 0.000 1.015 260 S CB 1.130 63.707 63.200 -1.039 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.989 112.330 114.554 -0.391 0.000 2.804 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.272 261 T C 0.080 174.664 174.700 -0.193 0.000 0.986 261 T CA -0.274 61.698 62.100 -0.213 0.000 0.999 261 T CB 0.677 69.455 68.868 -0.150 0.000 1.307 261 T HN 0.578 nan 8.240 nan 0.000 0.586 262 D N -0.449 119.878 120.400 -0.122 0.000 2.349 262 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 262 D C 0.394 176.643 176.300 -0.085 0.000 1.029 262 D CA -0.048 53.895 54.000 -0.095 0.000 0.879 262 D CB -0.490 40.272 40.800 -0.063 0.000 0.906 262 D HN 0.307 nan 8.370 nan 0.000 0.528 263 V N 1.677 121.534 119.914 -0.096 0.000 2.394 263 V HA 0.105 4.225 4.120 -0.000 0.000 0.282 263 V C 0.067 176.106 176.094 -0.093 0.000 1.031 263 V CA -1.001 61.258 62.300 -0.069 0.000 0.881 263 V CB 1.493 33.290 31.823 -0.043 0.000 0.982 263 V HN 0.016 nan 8.190 nan 0.000 0.451 264 D N 3.948 124.315 120.400 -0.055 0.000 2.493 264 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 264 D C 1.261 177.549 176.300 -0.021 0.000 1.142 264 D CA 1.683 55.659 54.000 -0.041 0.000 0.872 264 D CB 1.237 42.044 40.800 0.011 0.000 1.173 264 D HN 0.993 nan 8.370 nan 0.000 0.467 265 G N 2.723 111.504 108.800 -0.032 0.000 2.205 265 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 265 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 265 G C 0.379 175.317 174.900 0.063 0.000 0.980 265 G CA 0.445 45.574 45.100 0.047 0.000 0.632 265 G HN 0.594 nan 8.290 nan 0.000 0.533 266 E N -0.320 119.825 120.200 -0.092 0.000 2.216 266 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 266 E C -0.610 175.860 176.600 -0.218 0.000 0.997 266 E CA -1.043 55.336 56.400 -0.036 0.000 0.817 266 E CB 0.643 30.321 29.700 -0.037 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.868 123.149 121.300 -0.032 0.000 2.950 267 W HA 0.348 5.008 4.660 -0.000 0.000 0.340 267 W C -0.527 175.952 176.519 -0.066 0.000 1.139 267 W CA -0.643 56.675 57.345 -0.044 0.000 1.188 267 W CB 1.580 31.011 29.460 -0.049 0.000 1.426 267 W HN 0.408 nan 8.180 nan 0.000 0.531 268 Q N 1.179 121.072 119.800 0.154 0.000 2.316 268 Q HA 0.650 4.990 4.340 -0.000 0.000 0.264 268 Q C -1.388 174.589 176.000 -0.037 0.000 0.987 268 Q CA -0.602 55.208 55.803 0.012 0.000 0.852 268 Q CB 1.955 30.688 28.738 -0.009 0.000 1.287 268 Q HN 0.380 nan 8.270 nan 0.000 0.448 269 V N 5.110 124.890 119.914 -0.223 0.000 2.384 269 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 269 V C -0.718 175.237 176.094 -0.230 0.000 1.020 269 V CA -0.759 61.374 62.300 -0.278 0.000 0.850 269 V CB 1.337 32.794 31.823 -0.611 0.000 0.987 269 V HN 0.644 nan 8.190 nan 0.000 0.436 270 L N 4.744 125.895 121.223 -0.120 0.000 2.319 270 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 270 L C 0.105 176.920 176.870 -0.092 0.000 1.005 270 L CA 0.093 54.877 54.840 -0.092 0.000 0.828 270 L CB 1.494 43.518 42.059 -0.058 0.000 1.227 270 L HN 0.801 nan 8.230 nan 0.000 0.415 271 T N 2.857 117.342 114.554 -0.116 0.000 2.848 271 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 271 T C -0.139 174.427 174.700 -0.222 0.000 0.995 271 T CA -0.780 61.229 62.100 -0.152 0.000 0.970 271 T CB 1.383 70.157 68.868 -0.157 0.000 0.976 271 T HN 0.570 nan 8.240 nan 0.000 0.441 272 R N 3.289 123.661 120.500 -0.212 0.000 2.216 272 R HA 0.285 4.625 4.340 -0.000 0.000 0.332 272 R C 1.572 177.641 176.300 -0.384 0.000 1.056 272 R CA -0.035 55.928 56.100 -0.229 0.000 0.901 272 R CB 0.637 30.849 30.300 -0.146 0.000 1.039 272 R HN 0.911 nan 8.270 nan 0.000 0.456 273 T N -0.788 113.469 114.554 -0.496 0.000 3.113 273 T HA 0.202 4.552 4.350 -0.000 0.000 0.256 273 T C 0.898 175.342 174.700 -0.426 0.000 1.131 273 T CA 0.297 61.921 62.100 -0.794 0.000 1.074 273 T CB 0.360 68.684 68.868 -0.906 0.000 0.944 273 T HN 0.695 nan 8.240 nan 0.000 0.516 274 G N 0.392 109.046 108.800 -0.244 0.000 2.336 274 G HA2 0.255 4.215 3.960 -0.000 0.000 0.300 274 G HA3 0.255 4.215 3.960 -0.000 0.000 0.300 274 G C -1.688 173.165 174.900 -0.078 0.000 1.375 274 G CA -0.988 44.029 45.100 -0.138 0.000 0.885 274 G HN 0.284 nan 8.290 nan 0.000 0.599 275 E N 0.136 120.309 120.200 -0.045 0.000 2.491 275 E HA 0.367 4.717 4.350 -0.000 0.000 0.250 275 E C 1.487 178.090 176.600 0.005 0.000 1.061 275 E CA 1.349 57.743 56.400 -0.011 0.000 0.942 275 E CB -0.288 29.416 29.700 0.006 0.000 0.957 275 E HN 2.185 nan 8.360 nan 0.000 0.480 276 G N 3.584 112.393 108.800 0.015 0.000 2.189 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G C 0.021 174.938 174.900 0.028 0.000 0.975 276 G CA 0.428 45.549 45.100 0.036 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.104 121.331 121.223 0.007 0.000 2.488 277 L HA 0.517 4.857 4.340 -0.000 0.000 0.249 277 L C 1.194 178.061 176.870 -0.004 0.000 1.151 277 L CA -0.481 54.371 54.840 0.020 0.000 0.806 277 L CB 0.252 42.315 42.059 0.007 0.000 1.261 277 L HN 0.341 nan 8.230 nan 0.000 0.484 278 Q N 0.344 120.152 119.800 0.014 0.000 2.373 278 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 278 Q C -0.274 175.689 176.000 -0.061 0.000 0.980 278 Q CA -0.122 55.679 55.803 -0.003 0.000 0.882 278 Q CB 0.743 29.502 28.738 0.035 0.000 1.249 278 Q HN 0.279 nan 8.270 nan 0.000 0.438 279 R N 2.987 123.454 120.500 -0.056 0.000 2.221 279 R HA 0.322 4.662 4.340 -0.000 0.000 0.327 279 R C -0.947 175.314 176.300 -0.065 0.000 1.033 279 R CA -0.209 55.840 56.100 -0.085 0.000 0.887 279 R CB 0.319 30.581 30.300 -0.063 0.000 1.057 279 R HN 0.552 nan 8.270 nan 0.000 0.455 280 L N 2.201 123.369 121.223 -0.091 0.000 2.358 280 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 280 L C 0.319 177.168 176.870 -0.034 0.000 1.032 280 L CA -0.740 54.078 54.840 -0.037 0.000 0.805 280 L CB 1.927 43.977 42.059 -0.016 0.000 1.253 280 L HN 0.628 nan 8.230 nan 0.000 0.452 281 T N 0.260 114.815 114.554 0.002 0.000 2.956 281 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 281 T C -1.328 173.388 174.700 0.026 0.000 1.151 281 T CA -0.498 61.585 62.100 -0.029 0.000 1.024 281 T CB 0.940 69.788 68.868 -0.032 0.000 1.140 281 T HN 0.868 nan 8.240 nan 0.000 0.473 282 H N 0.579 119.576 119.070 -0.122 0.000 2.990 282 H HA 0.629 5.185 4.556 -0.000 0.000 0.336 282 H C -1.519 173.750 175.328 -0.099 0.000 1.306 282 H CA -0.748 55.203 56.048 -0.163 0.000 1.118 282 H CB 1.324 30.795 29.762 -0.486 0.000 1.856 282 H HN 0.540 nan 8.280 nan 0.000 0.538 283 T N 1.631 116.228 114.554 0.072 0.000 2.918 283 T HA 0.491 4.841 4.350 -0.000 0.000 0.286 283 T C -0.576 174.228 174.700 0.173 0.000 1.026 283 T CA -0.659 61.481 62.100 0.067 0.000 1.031 283 T CB 1.321 70.239 68.868 0.083 0.000 1.046 283 T HN 0.256 nan 8.240 nan 0.000 0.479 284 L N 2.721 124.043 121.223 0.164 0.000 2.386 284 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 284 L C -0.602 176.378 176.870 0.182 0.000 0.993 284 L CA -0.593 54.369 54.840 0.203 0.000 0.819 284 L CB 2.094 44.267 42.059 0.190 0.000 1.294 284 L HN 0.486 nan 8.230 nan 0.000 0.414 285 Q N 1.724 121.605 119.800 0.135 0.000 2.309 285 Q HA 0.816 5.156 4.340 -0.000 0.000 0.264 285 Q C -0.368 175.527 176.000 -0.176 0.000 1.008 285 Q CA -0.510 55.339 55.803 0.077 0.000 0.853 285 Q CB 2.372 31.220 28.738 0.183 0.000 1.314 285 Q HN 0.753 nan 8.270 nan 0.000 0.448 286 T N -2.182 112.236 114.554 -0.227 0.000 2.864 286 T HA 0.863 5.213 4.350 -0.000 0.000 0.299 286 T C -0.603 173.900 174.700 -0.328 0.000 1.166 286 T CA -0.726 61.110 62.100 -0.440 0.000 1.007 286 T CB 1.745 70.493 68.868 -0.199 0.000 1.219 286 T HN 0.600 nan 8.240 nan 0.000 0.506 287 S N 0.055 115.573 115.700 -0.303 0.000 2.550 287 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 287 S C -1.837 172.686 174.600 -0.128 0.000 1.145 287 S CA -1.022 57.132 58.200 -0.076 0.000 0.852 287 S CB 0.755 64.072 63.200 0.196 0.000 1.119 287 S HN 0.726 nan 8.310 nan 0.000 0.465 288 Y N 0.873 121.217 120.300 0.074 0.000 2.320 288 Y HA 0.682 5.232 4.550 -0.000 0.000 0.324 288 Y C 1.270 177.201 175.900 0.052 0.000 1.190 288 Y CA 0.713 58.848 58.100 0.058 0.000 1.215 288 Y CB 1.485 39.976 38.460 0.051 0.000 1.221 288 Y HN 1.098 nan 8.280 nan 0.000 0.486 289 G N 0.852 109.785 108.800 0.222 0.000 3.019 289 G HA2 0.252 4.212 3.960 -0.000 0.000 0.152 289 G HA3 0.252 4.212 3.960 -0.000 0.000 0.152 289 G C -0.993 173.953 174.900 0.078 0.000 1.320 289 G CA -0.643 44.530 45.100 0.121 0.000 1.013 289 G HN 0.542 nan 8.290 nan 0.000 0.593 290 E N -0.449 119.754 120.200 0.005 0.000 2.313 290 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 290 E C -0.248 176.310 176.600 -0.070 0.000 1.038 290 E CA -0.477 55.840 56.400 -0.138 0.000 0.863 290 E CB 0.194 29.728 29.700 -0.276 0.000 1.060 290 E HN 0.547 nan 8.360 nan 0.000 0.402 291 H N 2.101 121.188 119.070 0.028 0.000 2.820 291 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 291 H C 0.057 175.403 175.328 0.030 0.000 1.187 291 H CA 0.878 56.936 56.048 0.016 0.000 1.144 291 H CB -2.047 27.724 29.762 0.014 0.000 1.354 291 H HN 0.583 nan 8.280 nan 0.000 0.395 292 S N -2.774 112.995 115.700 0.115 0.000 3.476 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 292 S C 0.749 175.539 174.600 0.316 0.000 1.222 292 S CA 0.679 58.963 58.200 0.140 0.000 0.922 292 S CB -1.273 61.941 63.200 0.024 0.000 1.023 292 S HN 0.376 nan 8.310 nan 0.000 0.591 293 V N 2.606 122.665 119.914 0.242 0.000 2.470 293 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 293 V C 0.598 176.793 176.094 0.168 0.000 1.040 293 V CA -0.085 62.320 62.300 0.174 0.000 1.008 293 V CB 1.195 33.090 31.823 0.120 0.000 0.990 293 V HN 0.473 nan 8.190 nan 0.000 0.477 294 L N 5.418 126.680 121.223 0.065 0.000 2.325 294 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 294 L C 0.055 176.866 176.870 -0.099 0.000 1.054 294 L CA 0.322 55.083 54.840 -0.131 0.000 0.804 294 L CB 1.901 43.804 42.059 -0.259 0.000 1.200 294 L HN 0.680 nan 8.230 nan 0.000 0.436 295 T N 5.485 119.967 114.554 -0.120 0.000 2.848 295 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 295 T C -0.035 174.590 174.700 -0.125 0.000 0.995 295 T CA -0.310 61.762 62.100 -0.047 0.000 0.970 295 T CB 1.491 70.402 68.868 0.071 0.000 0.976 295 T HN 0.382 nan 8.240 nan 0.000 0.441 296 I N 4.401 124.952 120.570 -0.031 0.000 2.304 296 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 296 I C 0.370 176.585 176.117 0.164 0.000 1.018 296 I CA -0.911 60.387 61.300 -0.003 0.000 1.260 296 I CB 0.497 38.568 38.000 0.117 0.000 1.390 296 I HN 0.543 nan 8.210 nan 0.000 0.475 297 H N 3.950 123.092 119.070 0.121 0.000 2.771 297 H HA 0.246 4.802 4.556 -0.000 0.000 0.364 297 H C 0.281 175.639 175.328 0.049 0.000 1.133 297 H CA -0.362 55.733 56.048 0.079 0.000 1.423 297 H CB 0.687 30.485 29.762 0.061 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.278 113.337 114.554 0.102 0.000 2.881 298 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 298 T C 0.322 175.000 174.700 -0.036 0.000 0.990 298 T CA -0.856 61.208 62.100 -0.060 0.000 0.976 298 T CB 1.007 69.707 68.868 -0.279 0.000 0.970 298 T HN 0.650 nan 8.240 nan 0.000 0.438 307 A N 1.540 124.381 122.820 0.035 0.000 2.351 307 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 307 A C -0.006 177.585 177.584 0.011 0.000 1.087 307 A CA 0.258 52.307 52.037 0.020 0.000 0.798 307 A CB 0.584 19.598 19.000 0.024 0.000 1.033 307 A HN 1.026 nan 8.150 nan 0.000 0.488 308 S N 1.377 117.077 115.700 0.001 0.000 2.707 308 S HA 0.620 5.090 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 0.858 64.052 63.200 -0.010 0.000 1.004 308 S HN 1.606 nan 8.310 nan 0.000 0.483 309 G N 1.843 110.643 108.800 -0.000 0.000 2.720 309 G HA2 0.134 4.094 3.960 -0.000 0.000 0.237 309 G HA3 0.134 4.094 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 -0.485 44.615 45.100 -0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.433 120.832 120.400 -0.002 0.000 2.211 310 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 310 K C 2.595 179.194 176.600 -0.002 0.000 1.050 310 K CA 1.260 57.546 56.287 -0.003 0.000 0.945 310 K CB -0.167 32.333 32.500 -0.000 0.000 0.732 310 K HN 0.482 nan 8.250 nan 0.000 0.451 311 A N 1.135 123.955 122.820 -0.001 0.000 1.872 311 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 311 A C 1.949 179.532 177.584 -0.002 0.000 1.187 311 A CA 1.095 53.132 52.037 -0.000 0.000 0.614 311 A CB -0.426 18.575 19.000 0.001 0.000 0.826 311 A HN 0.289 nan 8.150 nan 0.000 0.442 312 I N -0.566 120.003 120.570 -0.003 0.000 2.454 312 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 312 I C 2.691 178.805 176.117 -0.006 0.000 1.156 312 I CA 1.109 62.407 61.300 -0.004 0.000 1.433 312 I CB -0.341 37.657 38.000 -0.004 0.000 1.082 312 I HN 0.368 nan 8.210 nan 0.000 0.432 313 Q N 0.955 120.751 119.800 -0.007 0.000 2.050 313 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 313 Q C 2.189 178.185 176.000 -0.006 0.000 0.980 313 Q CA 2.125 57.922 55.803 -0.009 0.000 0.840 313 Q CB -0.253 28.479 28.738 -0.010 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.437 114.989 114.554 -0.004 0.000 2.995 314 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 314 T C 1.861 176.560 174.700 -0.003 0.000 1.091 314 T CA 0.789 62.888 62.100 -0.002 0.000 1.128 314 T CB 0.038 68.906 68.868 0.000 0.000 0.891 314 T HN 0.052 nan 8.240 nan 0.000 0.492 315 V N 0.940 120.851 119.914 -0.004 0.000 2.626 315 V HA -0.071 4.049 4.120 -0.000 0.000 0.252 315 V C 2.198 178.287 176.094 -0.009 0.000 1.067 315 V CA 1.073 63.370 62.300 -0.006 0.000 1.081 315 V CB -0.443 31.376 31.823 -0.006 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.665 119.899 120.570 -0.009 0.000 2.500 316 I HA -0.065 4.105 4.170 -0.000 0.000 0.252 316 I C 2.344 178.457 176.117 -0.007 0.000 1.142 316 I CA 1.234 62.527 61.300 -0.011 0.000 1.451 316 I CB -0.380 37.614 38.000 -0.011 0.000 1.093 316 I HN 0.103 nan 8.210 nan 0.000 0.430 317 K N 0.880 121.278 120.400 -0.004 0.000 2.057 317 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 317 K C 1.545 178.145 176.600 -0.000 0.000 1.050 317 K CA 1.404 57.691 56.287 0.000 0.000 0.935 317 K CB -0.888 31.614 32.500 0.003 0.000 0.715 317 K HN 0.493 nan 8.250 nan 0.000 0.439 318 N N 0.947 119.645 118.700 -0.003 0.000 2.609 318 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 318 N C 0.746 176.252 175.510 -0.007 0.000 1.157 318 N CA 0.972 54.020 53.050 -0.003 0.000 0.918 318 N CB -0.223 38.262 38.487 -0.004 0.000 0.978 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.861 121.255 120.400 -0.010 0.000 2.144 319 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 319 D C 1.481 177.773 176.300 -0.014 0.000 0.978 319 D CA 1.014 55.004 54.000 -0.018 0.000 0.833 319 D CB -0.057 40.728 40.800 -0.025 0.000 0.961 319 D HN 0.490 nan 8.370 nan 0.000 0.470 320 E N 0.118 120.315 120.200 -0.005 0.000 2.152 320 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 320 E C 1.113 177.714 176.600 0.002 0.000 0.983 320 E CA -0.064 56.337 56.400 0.001 0.000 0.818 320 E CB 0.279 29.985 29.700 0.010 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 0.001 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 0.001 0.000 0.813 321 L CB 0.000 42.059 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502