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 1w46_1_B 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 HSVLTIHTS 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 0.000 176.166 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.186 0.000 1.302 2 I N -0.849 119.565 120.570 -0.260 0.000 2.566 2 I HA 0.660 4.831 4.170 0.000 0.000 0.303 2 I C -1.046 174.790 176.117 -0.468 0.000 0.983 2 I CA -0.462 60.705 61.300 -0.222 0.000 1.235 2 I CB 1.354 39.292 38.000 -0.102 0.000 1.386 2 I HN 0.578 nan 8.210 nan 0.000 0.494 3 H N 4.996 124.020 119.070 -0.076 0.000 2.690 3 H HA 0.577 5.134 4.556 0.001 0.000 0.368 3 H C -0.964 174.098 175.328 -0.443 0.000 1.150 3 H CA -0.613 55.280 56.048 -0.258 0.000 1.174 3 H CB 2.469 32.066 29.762 -0.275 0.000 1.684 3 H HN 0.505 nan 8.280 nan 0.000 0.538 4 L N 2.680 123.665 121.223 -0.398 0.000 2.331 4 L HA 0.453 4.793 4.340 0.000 0.000 0.275 4 L C -1.021 175.539 176.870 -0.518 0.000 1.022 4 L CA -0.738 53.906 54.840 -0.327 0.000 0.812 4 L CB 0.853 42.831 42.059 -0.136 0.000 1.257 4 L HN 0.472 nan 8.230 nan 0.000 0.435 5 Y N -0.420 119.940 120.300 0.099 0.000 2.597 5 Y HA 0.453 5.003 4.550 0.001 0.000 0.340 5 Y C -0.723 175.220 175.900 0.072 0.000 1.097 5 Y CA -1.405 56.763 58.100 0.113 0.000 1.037 5 Y CB 1.784 40.352 38.460 0.180 0.000 1.305 5 Y HN 0.645 nan 8.280 nan 0.000 0.463 6 D N -0.535 120.026 120.400 0.268 0.000 2.614 6 D HA 0.615 5.256 4.640 0.000 0.000 0.264 6 D C 0.672 177.077 176.300 0.175 0.000 1.092 6 D CA -0.495 53.597 54.000 0.154 0.000 1.071 6 D CB 0.968 41.831 40.800 0.106 0.000 1.443 6 D HN 0.598 nan 8.370 nan 0.000 0.528 7 A N 0.140 123.028 122.820 0.114 0.000 1.917 7 A HA -0.267 4.053 4.320 0.000 0.000 0.219 7 A C 1.782 179.468 177.584 0.171 0.000 1.182 7 A CA 1.870 53.986 52.037 0.132 0.000 0.633 7 A CB -0.823 18.224 19.000 0.079 0.000 0.819 7 A HN 0.575 nan 8.150 nan 0.000 0.448 8 K N 0.049 120.526 120.400 0.128 0.000 2.025 8 K HA -0.114 4.206 4.320 0.000 0.000 0.207 8 K C 2.443 179.117 176.600 0.123 0.000 1.049 8 K CA 1.673 58.022 56.287 0.105 0.000 0.933 8 K CB -0.312 32.233 32.500 0.075 0.000 0.714 8 K HN 0.667 nan 8.250 nan 0.000 0.438 9 S N 0.958 116.761 115.700 0.173 0.000 2.402 9 S HA -0.153 4.317 4.470 0.000 0.000 0.229 9 S C 1.920 176.650 174.600 0.216 0.000 1.021 9 S CA 0.693 59.017 58.200 0.207 0.000 0.974 9 S CB -0.550 62.815 63.200 0.275 0.000 0.800 9 S HN 0.289 nan 8.310 nan 0.000 0.484 10 F N 3.127 123.114 119.950 0.061 0.000 2.134 10 F HA 0.127 4.655 4.527 0.000 0.000 0.299 10 F C 2.497 178.240 175.800 -0.095 0.000 1.097 10 F CA 0.712 58.633 58.000 -0.133 0.000 1.264 10 F CB -0.899 38.021 39.000 -0.133 0.000 1.001 10 F HN 0.279 nan 8.300 nan 0.000 0.479 11 A N 0.132 122.918 122.820 -0.056 0.000 1.930 11 A HA -0.167 4.153 4.320 0.000 0.000 0.217 11 A C 2.263 179.750 177.584 -0.162 0.000 1.175 11 A CA 1.631 53.581 52.037 -0.145 0.000 0.627 11 A CB -0.610 18.383 19.000 -0.010 0.000 0.815 11 A HN 0.446 nan 8.150 nan 0.000 0.443 12 K N -0.849 119.501 120.400 -0.083 0.000 2.057 12 K HA -0.089 4.231 4.320 0.000 0.000 0.206 12 K C 1.954 178.499 176.600 -0.092 0.000 1.050 12 K CA 1.324 57.578 56.287 -0.055 0.000 0.935 12 K CB -0.381 32.121 32.500 0.003 0.000 0.715 12 K HN 0.423 nan 8.250 nan 0.000 0.439 13 L N 1.541 122.677 121.223 -0.146 0.000 1.989 13 L HA -0.194 4.146 4.340 0.000 0.000 0.211 13 L C 2.196 178.930 176.870 -0.227 0.000 1.071 13 L CA 1.707 56.443 54.840 -0.173 0.000 0.749 13 L CB -0.270 41.627 42.059 -0.269 0.000 0.890 13 L HN 0.029 nan 8.230 nan 0.000 0.431 14 R N 0.036 120.289 120.500 -0.412 0.000 2.091 14 R HA -0.107 4.233 4.340 0.000 0.000 0.238 14 R C 2.223 178.462 176.300 -0.102 0.000 1.136 14 R CA 1.432 57.343 56.100 -0.315 0.000 0.959 14 R CB -1.248 28.772 30.300 -0.467 0.000 0.856 14 R HN 0.602 nan 8.270 nan 0.000 0.437 15 A N 0.959 123.717 122.820 -0.104 0.000 1.902 15 A HA -0.065 4.255 4.320 0.000 0.000 0.217 15 A C 2.385 180.012 177.584 0.072 0.000 1.181 15 A CA 1.778 53.802 52.037 -0.023 0.000 0.623 15 A CB -0.511 18.457 19.000 -0.053 0.000 0.818 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 A N -0.641 122.199 122.820 0.032 0.000 1.898 16 A HA -0.193 4.127 4.320 0.000 0.000 0.216 16 A C 2.125 179.778 177.584 0.114 0.000 1.181 16 A CA 1.641 53.720 52.037 0.069 0.000 0.620 16 A CB -0.549 18.474 19.000 0.039 0.000 0.819 16 A HN 0.652 nan 8.150 nan 0.000 0.442 17 Q N -2.062 117.786 119.800 0.080 0.000 2.079 17 Q HA -0.183 4.158 4.340 0.000 0.000 0.200 17 Q C 2.015 178.099 176.000 0.139 0.000 0.974 17 Q CA 1.717 57.568 55.803 0.080 0.000 0.840 17 Q CB -0.370 28.376 28.738 0.014 0.000 0.898 17 Q HN 0.809 nan 8.270 nan 0.000 0.430 18 Y N 0.966 121.302 120.300 0.060 0.000 2.165 18 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 18 Y C 2.227 178.262 175.900 0.226 0.000 1.155 18 Y CA 1.429 59.630 58.100 0.169 0.000 1.164 18 Y CB -0.243 38.292 38.460 0.126 0.000 0.978 18 Y HN 0.108 nan 8.280 nan 0.000 0.513 19 A N 0.164 123.183 122.820 0.332 0.000 1.930 19 A HA -0.068 4.253 4.320 0.000 0.000 0.217 19 A C 2.361 180.034 177.584 0.149 0.000 1.175 19 A CA 1.452 53.630 52.037 0.236 0.000 0.627 19 A CB -1.399 17.708 19.000 0.179 0.000 0.815 19 A HN 0.556 nan 8.150 nan 0.000 0.443 20 A N -1.883 121.032 122.820 0.158 0.000 2.076 20 A HA -0.022 4.299 4.320 0.000 0.000 0.220 20 A C 1.861 179.488 177.584 0.071 0.000 1.160 20 A CA 1.721 53.856 52.037 0.164 0.000 0.653 20 A CB -0.497 18.607 19.000 0.173 0.000 0.801 20 A HN 0.748 nan 8.150 nan 0.000 0.455 21 F N -1.982 117.875 119.950 -0.155 0.000 2.490 21 F HA 0.183 4.710 4.527 0.000 0.000 0.280 21 F C 2.265 177.870 175.800 -0.324 0.000 1.030 21 F CA 0.797 58.618 58.000 -0.299 0.000 1.367 21 F CB 0.093 38.796 39.000 -0.495 0.000 1.131 21 F HN 0.257 nan 8.300 nan 0.000 0.632 22 H N -0.837 118.130 119.070 -0.171 0.000 2.448 22 H HA 0.066 4.622 4.556 0.000 0.000 0.292 22 H C 1.885 177.132 175.328 -0.134 0.000 1.035 22 H CA 1.980 57.894 56.048 -0.223 0.000 1.349 22 H CB -0.263 29.346 29.762 -0.255 0.000 1.425 22 H HN 0.377 nan 8.280 nan 0.000 0.539 23 T N -2.667 111.925 114.554 0.064 0.000 2.954 23 T HA 0.063 4.413 4.350 0.000 0.000 0.252 23 T C 0.476 175.189 174.700 0.021 0.000 0.983 23 T CA -0.389 61.742 62.100 0.051 0.000 0.941 23 T CB 0.320 69.247 68.868 0.097 0.000 1.141 23 T HN -0.126 nan 8.240 nan 0.000 0.500 24 D N 2.701 123.115 120.400 0.023 0.000 2.400 24 D HA 0.503 5.143 4.640 0.000 0.000 0.238 24 D C 0.299 176.604 176.300 0.007 0.000 1.157 24 D CA 0.222 54.243 54.000 0.035 0.000 0.889 24 D CB 0.716 41.567 40.800 0.085 0.000 1.199 24 D HN 0.569 nan 8.370 nan 0.000 0.436 25 A N 2.870 125.704 122.820 0.023 0.000 2.492 25 A HA 0.338 4.659 4.320 0.000 0.000 0.254 25 A C -2.136 175.464 177.584 0.026 0.000 1.091 25 A CA -1.040 51.008 52.037 0.017 0.000 0.768 25 A CB -0.198 18.818 19.000 0.027 0.000 1.028 25 A HN 0.321 nan 8.150 nan 0.000 0.498 26 P HA 0.174 nan 4.420 nan 0.000 0.262 26 P C 1.112 178.444 177.300 0.054 0.000 1.182 26 P CA 1.922 65.026 63.100 0.007 0.000 0.761 26 P CB 0.518 32.215 31.700 -0.005 0.000 0.795 27 G N 2.536 111.388 108.800 0.086 0.000 2.184 27 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 27 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 27 G C 1.265 176.295 174.900 0.217 0.000 0.975 27 G CA 0.676 45.864 45.100 0.145 0.000 0.642 27 G HN 0.573 nan 8.290 nan 0.000 0.536 28 S N -1.308 114.500 115.700 0.180 0.000 2.383 28 S HA -0.091 4.379 4.470 0.000 0.000 0.227 28 S C 1.854 176.591 174.600 0.228 0.000 1.026 28 S CA 1.369 59.667 58.200 0.164 0.000 0.981 28 S CB -0.456 62.805 63.200 0.103 0.000 0.818 28 S HN 0.714 nan 8.310 nan 0.000 0.472 29 W N 1.716 123.068 121.300 0.086 0.000 2.358 29 W HA -0.134 4.527 4.660 0.000 0.000 0.303 29 W C 1.910 178.509 176.519 0.134 0.000 1.208 29 W CA 1.069 58.471 57.345 0.095 0.000 1.274 29 W CB -0.742 28.761 29.460 0.071 0.000 1.138 29 W HN 0.375 nan 8.180 nan 0.000 0.515 30 F N 2.261 122.403 119.950 0.321 0.000 2.095 30 F HA -0.260 4.267 4.527 0.000 0.000 0.298 30 F C 2.081 177.928 175.800 0.079 0.000 1.104 30 F CA 2.527 60.633 58.000 0.177 0.000 1.232 30 F CB -0.836 38.229 39.000 0.109 0.000 0.987 30 F HN -0.267 nan 8.300 nan 0.000 0.475 31 D N -0.941 119.518 120.400 0.098 0.000 2.123 31 D HA -0.248 4.392 4.640 0.000 0.000 0.196 31 D C 2.342 178.562 176.300 -0.134 0.000 0.992 31 D CA 1.682 55.649 54.000 -0.055 0.000 0.833 31 D CB -0.824 40.010 40.800 0.058 0.000 0.954 31 D HN 0.491 nan 8.370 nan 0.000 0.455 32 H N 0.487 119.459 119.070 -0.163 0.000 2.290 32 H HA -0.125 4.431 4.556 0.000 0.000 0.298 32 H C 1.908 177.067 175.328 -0.282 0.000 1.087 32 H CA 2.476 58.382 56.048 -0.238 0.000 1.291 32 H CB 0.086 29.645 29.762 -0.337 0.000 1.369 32 H HN 0.231 nan 8.280 nan 0.000 0.492 33 T N -1.862 112.458 114.554 -0.390 0.000 2.915 33 T HA -0.053 4.297 4.350 0.000 0.000 0.269 33 T C 2.287 176.711 174.700 -0.459 0.000 1.071 33 T CA 1.202 63.035 62.100 -0.445 0.000 1.132 33 T CB -0.429 68.272 68.868 -0.279 0.000 0.878 33 T HN 0.168 nan 8.240 nan 0.000 0.479 34 S N 1.334 116.739 115.700 -0.491 0.000 2.382 34 S HA 0.081 4.551 4.470 0.000 0.000 0.228 34 S C 2.387 176.792 174.600 -0.325 0.000 1.027 34 S CA 1.063 58.989 58.200 -0.456 0.000 0.991 34 S CB -0.995 61.889 63.200 -0.525 0.000 0.823 34 S HN 0.779 nan 8.310 nan 0.000 0.469 35 G N 1.113 109.716 108.800 -0.328 0.000 2.408 35 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 35 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 35 G C 1.437 176.172 174.900 -0.275 0.000 1.150 35 G CA 0.842 45.782 45.100 -0.266 0.000 0.776 35 G HN 0.417 nan 8.290 nan 0.000 0.542 36 V N 0.884 120.571 119.914 -0.378 0.000 2.343 36 V HA -0.122 3.999 4.120 0.000 0.000 0.247 36 V C 2.909 178.876 176.094 -0.212 0.000 1.051 36 V CA 1.427 63.539 62.300 -0.312 0.000 1.036 36 V CB -0.416 31.175 31.823 -0.387 0.000 0.654 36 V HN 0.332 nan 8.190 nan 0.000 0.451 37 L N 0.455 121.544 121.223 -0.224 0.000 2.046 37 L HA -0.190 4.150 4.340 0.000 0.000 0.208 37 L C 2.696 179.503 176.870 -0.104 0.000 1.077 37 L CA 1.997 56.749 54.840 -0.145 0.000 0.747 37 L CB -0.695 41.273 42.059 -0.152 0.000 0.896 37 L HN 0.541 nan 8.230 nan 0.000 0.432 38 E N -0.364 119.762 120.200 -0.123 0.000 2.347 38 E HA -0.148 4.202 4.350 0.000 0.000 0.196 38 E C 1.920 178.476 176.600 -0.073 0.000 1.008 38 E CA 1.206 57.552 56.400 -0.089 0.000 0.852 38 E CB -0.200 29.442 29.700 -0.096 0.000 0.783 38 E HN 0.514 nan 8.360 nan 0.000 0.505 39 S N 0.568 116.217 115.700 -0.085 0.000 2.528 39 S HA 0.071 4.542 4.470 0.000 0.000 0.219 39 S C 0.983 175.555 174.600 -0.045 0.000 0.985 39 S CA -0.388 57.772 58.200 -0.066 0.000 0.914 39 S CB -0.101 63.050 63.200 -0.081 0.000 0.776 39 S HN 0.053 nan 8.310 nan 0.000 0.526 40 V N 3.017 122.905 119.914 -0.043 0.000 2.763 40 V HA 0.090 4.210 4.120 0.000 0.000 0.306 40 V C 0.701 176.792 176.094 -0.006 0.000 1.059 40 V CA -0.154 62.135 62.300 -0.020 0.000 1.138 40 V CB 0.455 32.270 31.823 -0.013 0.000 0.940 40 V HN 0.515 nan 8.190 nan 0.000 0.489 41 E N 3.062 123.267 120.200 0.009 0.000 2.442 41 E HA -0.014 4.337 4.350 0.000 0.000 0.262 41 E C -0.302 176.312 176.600 0.024 0.000 1.004 41 E CA -0.168 56.244 56.400 0.019 0.000 0.928 41 E CB 0.298 30.019 29.700 0.036 0.000 0.937 41 E HN 0.602 nan 8.360 nan 0.000 0.446 42 D N 1.381 121.794 120.400 0.022 0.000 2.455 42 D HA 0.053 4.693 4.640 0.000 0.000 0.241 42 D C 1.114 177.441 176.300 0.044 0.000 1.138 42 D CA 1.074 55.088 54.000 0.023 0.000 0.877 42 D CB 1.074 41.884 40.800 0.017 0.000 1.187 42 D HN 0.773 nan 8.370 nan 0.000 0.451 43 G N 2.233 111.057 108.800 0.039 0.000 2.179 43 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 43 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 43 G C 0.536 175.473 174.900 0.062 0.000 0.977 43 G CA 0.397 45.534 45.100 0.062 0.000 0.641 43 G HN 0.563 nan 8.290 nan 0.000 0.533 44 T N 3.230 117.804 114.554 0.034 0.000 2.814 44 T HA 0.471 4.821 4.350 0.000 0.000 0.297 44 T C -2.110 172.511 174.700 -0.132 0.000 0.956 44 T CA -0.477 61.608 62.100 -0.024 0.000 1.123 44 T CB 1.590 70.472 68.868 0.022 0.000 0.902 44 T HN 0.082 nan 8.240 nan 0.000 0.528 45 P HA 0.097 nan 4.420 nan 0.000 0.267 45 P C 0.670 177.909 177.300 -0.103 0.000 1.205 45 P CA -0.176 62.760 63.100 -0.274 0.000 0.765 45 P CB 0.584 32.003 31.700 -0.467 0.000 0.828 46 V N 1.374 121.280 119.914 -0.012 0.000 3.480 46 V HA 0.422 4.543 4.120 0.000 0.000 0.263 46 V C -0.040 176.134 176.094 0.133 0.000 1.442 46 V CA 0.235 62.604 62.300 0.114 0.000 1.053 46 V CB 0.074 32.011 31.823 0.190 0.000 0.846 46 V HN 0.279 nan 8.190 nan 0.000 0.440 47 L N 1.531 122.742 121.223 -0.021 0.000 2.493 47 L HA 0.940 5.280 4.340 0.000 0.000 0.265 47 L C -0.694 176.103 176.870 -0.121 0.000 0.954 47 L CA -0.280 54.423 54.840 -0.228 0.000 0.844 47 L CB 1.726 43.485 42.059 -0.499 0.000 1.302 47 L HN 0.301 nan 8.230 nan 0.000 0.405 48 A N 5.726 128.428 122.820 -0.198 0.000 2.343 48 A HA 0.857 5.178 4.320 0.000 0.000 0.316 48 A C -1.303 176.211 177.584 -0.117 0.000 1.104 48 A CA -0.456 51.506 52.037 -0.126 0.000 0.768 48 A CB 1.134 20.034 19.000 -0.167 0.000 1.213 48 A HN 0.810 nan 8.150 nan 0.000 0.456 49 I N 1.627 122.176 120.570 -0.034 0.000 2.619 49 I HA 0.625 4.796 4.170 0.000 0.000 0.292 49 I C 0.481 176.618 176.117 0.032 0.000 1.100 49 I CA -0.608 60.672 61.300 -0.033 0.000 1.043 49 I CB 1.998 39.954 38.000 -0.073 0.000 1.239 49 I HN 0.778 nan 8.210 nan 0.000 0.420 50 G N 5.998 114.838 108.800 0.065 0.000 2.432 50 G HA2 0.478 4.438 3.960 0.000 0.000 0.257 50 G HA3 0.478 4.438 3.960 0.000 0.000 0.257 50 G C -0.266 174.772 174.900 0.229 0.000 1.238 50 G CA -0.292 44.891 45.100 0.138 0.000 0.838 50 G HN 0.615 nan 8.290 nan 0.000 0.547 51 V N 0.552 120.620 119.914 0.258 0.000 3.211 51 V HA 0.502 4.623 4.120 0.000 0.000 0.319 51 V C 1.471 177.778 176.094 0.354 0.000 1.096 51 V CA -0.357 62.160 62.300 0.362 0.000 1.029 51 V CB 1.540 33.537 31.823 0.290 0.000 1.137 51 V HN 0.869 nan 8.190 nan 0.000 0.453 52 E N 1.292 121.719 120.200 0.379 0.000 2.108 52 E HA -0.297 4.053 4.350 0.000 0.000 0.203 52 E C 2.081 178.692 176.600 0.019 0.000 1.022 52 E CA 2.755 59.162 56.400 0.012 0.000 0.823 52 E CB -0.217 29.522 29.700 0.066 0.000 0.744 52 E HN 1.047 nan 8.360 nan 0.000 0.456 53 S N -1.695 114.057 115.700 0.088 0.000 2.383 53 S HA -0.066 4.404 4.470 0.000 0.000 0.229 53 S C 1.737 176.366 174.600 0.047 0.000 1.030 53 S CA 1.416 59.646 58.200 0.051 0.000 1.002 53 S CB 0.052 63.279 63.200 0.047 0.000 0.829 53 S HN 0.628 nan 8.310 nan 0.000 0.467 54 G N 0.471 109.324 108.800 0.088 0.000 2.421 54 G HA2 -0.104 3.856 3.960 0.000 0.000 0.188 54 G HA3 -0.104 3.856 3.960 0.000 0.000 0.188 54 G C -0.316 174.648 174.900 0.107 0.000 1.001 54 G CA 0.014 45.167 45.100 0.087 0.000 0.693 54 G HN 0.503 nan 8.290 nan 0.000 0.479 55 D N 0.908 121.382 120.400 0.122 0.000 2.384 55 D HA 0.641 5.281 4.640 0.000 0.000 0.244 55 D C 0.672 177.110 176.300 0.230 0.000 1.251 55 D CA 1.042 55.145 54.000 0.172 0.000 0.961 55 D CB 1.190 42.097 40.800 0.178 0.000 1.116 55 D HN 0.853 nan 8.370 nan 0.000 0.484 56 A N 0.015 122.980 122.820 0.241 0.000 2.435 56 A HA 0.669 4.989 4.320 0.000 0.000 0.304 56 A C -0.417 177.175 177.584 0.013 0.000 1.064 56 A CA -0.790 51.320 52.037 0.121 0.000 0.727 56 A CB 0.990 20.026 19.000 0.059 0.000 1.284 56 A HN 0.513 nan 8.150 nan 0.000 0.415 57 I N -0.680 119.823 120.570 -0.112 0.000 2.607 57 I HA 0.863 5.034 4.170 0.000 0.000 0.305 57 I C -0.871 175.047 176.117 -0.330 0.000 0.995 57 I CA -1.065 60.030 61.300 -0.342 0.000 1.148 57 I CB 1.797 39.528 38.000 -0.449 0.000 1.323 57 I HN 0.248 nan 8.210 nan 0.000 0.461 58 V N 3.981 123.601 119.914 -0.490 0.000 2.628 58 V HA 0.547 4.667 4.120 0.000 0.000 0.306 58 V C -0.640 175.097 176.094 -0.596 0.000 1.045 58 V CA -0.362 61.709 62.300 -0.382 0.000 0.905 58 V CB 1.608 33.270 31.823 -0.269 0.000 0.997 58 V HN 0.582 nan 8.190 nan 0.000 0.436 59 F N 1.893 121.739 119.950 -0.174 0.000 2.579 59 F HA 0.644 5.171 4.527 0.000 0.000 0.324 59 F C 0.175 175.906 175.800 -0.116 0.000 1.058 59 F CA -0.882 57.035 58.000 -0.139 0.000 0.944 59 F CB 1.571 40.489 39.000 -0.136 0.000 1.245 59 F HN 0.664 nan 8.300 nan 0.000 0.477 60 D N -0.008 120.461 120.400 0.116 0.000 2.549 60 D HA 0.192 4.832 4.640 0.000 0.000 0.270 60 D C 0.533 176.880 176.300 0.078 0.000 1.181 60 D CA -0.712 53.319 54.000 0.051 0.000 1.070 60 D CB 0.731 41.540 40.800 0.015 0.000 1.154 60 D HN 0.650 nan 8.370 nan 0.000 0.602 61 K N -0.500 119.929 120.400 0.049 0.000 2.360 61 K HA -0.127 4.194 4.320 0.000 0.000 0.201 61 K C 0.379 176.993 176.600 0.022 0.000 1.046 61 K CA 1.183 57.493 56.287 0.039 0.000 0.940 61 K CB -0.661 31.844 32.500 0.008 0.000 0.748 61 K HN 0.321 nan 8.250 nan 0.000 0.465 62 N N 0.556 119.273 118.700 0.028 0.000 2.251 62 N HA 0.227 4.967 4.740 0.000 0.000 0.217 62 N C -0.459 175.071 175.510 0.033 0.000 1.124 62 N CA 0.304 53.365 53.050 0.017 0.000 0.843 62 N CB 1.004 39.499 38.487 0.014 0.000 1.024 62 N HN 0.332 nan 8.380 nan 0.000 0.501 63 A N 0.223 123.077 122.820 0.056 0.000 2.872 63 A HA -0.200 4.121 4.320 0.000 0.000 0.273 63 A C -0.146 177.573 177.584 0.225 0.000 1.442 63 A CA 0.797 52.875 52.037 0.069 0.000 0.801 63 A CB -1.354 17.620 19.000 -0.044 0.000 1.031 63 A HN 0.270 nan 8.150 nan 0.000 0.582 64 Q N 0.029 119.949 119.800 0.199 0.000 2.293 64 Q HA 0.428 4.768 4.340 0.000 0.000 0.261 64 Q C 0.391 176.420 176.000 0.047 0.000 0.960 64 Q CA -0.415 55.464 55.803 0.127 0.000 0.882 64 Q CB 1.138 29.902 28.738 0.043 0.000 1.275 64 Q HN 0.627 nan 8.270 nan 0.000 0.445 65 R N 1.831 122.258 120.500 -0.122 0.000 2.623 65 R HA 0.258 4.599 4.340 0.000 0.000 0.271 65 R C 0.111 176.237 176.300 -0.290 0.000 1.043 65 R CA 0.118 55.936 56.100 -0.471 0.000 1.083 65 R CB 0.440 30.438 30.300 -0.504 0.000 0.974 65 R HN 0.501 nan 8.270 nan 0.000 0.436 66 I N 3.396 123.769 120.570 -0.329 0.000 2.359 66 I HA 0.035 4.206 4.170 0.000 0.000 0.294 66 I C 1.406 177.409 176.117 -0.190 0.000 0.987 66 I CA -0.287 60.897 61.300 -0.193 0.000 1.225 66 I CB 1.786 39.678 38.000 -0.179 0.000 1.366 66 I HN 0.534 nan 8.210 nan 0.000 0.466 67 V N 2.886 122.734 119.914 -0.109 0.000 2.922 67 V HA 0.491 4.611 4.120 0.000 0.000 0.242 67 V C 0.689 176.772 176.094 -0.019 0.000 1.094 67 V CA 0.346 62.593 62.300 -0.088 0.000 1.106 67 V CB 0.229 32.012 31.823 -0.066 0.000 0.799 67 V HN 0.670 nan 8.190 nan 0.000 0.474 68 A N -0.453 122.379 122.820 0.020 0.000 2.381 68 A HA 0.790 5.110 4.320 0.000 0.000 0.299 68 A C -1.632 176.033 177.584 0.135 0.000 1.049 68 A CA -0.448 51.625 52.037 0.060 0.000 0.715 68 A CB 1.387 20.407 19.000 0.033 0.000 1.222 68 A HN 0.693 nan 8.150 nan 0.000 0.428 69 Y N 2.222 122.510 120.300 -0.020 0.000 2.287 69 Y HA 0.411 4.961 4.550 0.000 0.000 0.325 69 Y C -0.152 175.743 175.900 -0.007 0.000 1.139 69 Y CA -0.465 57.625 58.100 -0.016 0.000 1.167 69 Y CB 1.213 39.659 38.460 -0.024 0.000 1.158 69 Y HN 0.757 nan 8.280 nan 0.000 0.434 70 K N 4.876 125.089 120.400 -0.312 0.000 2.511 70 K HA -0.048 4.273 4.320 0.000 0.000 0.280 70 K C 0.278 176.709 176.600 -0.282 0.000 1.008 70 K CA 0.202 56.342 56.287 -0.245 0.000 1.050 70 K CB 0.455 32.821 32.500 -0.224 0.000 0.889 70 K HN 0.858 nan 8.250 nan 0.000 0.484 71 E N 3.775 123.928 120.200 -0.078 0.000 2.760 71 E HA -0.198 4.152 4.350 0.000 0.000 0.268 71 E C -0.994 175.584 176.600 -0.036 0.000 0.935 71 E CA 0.991 57.389 56.400 -0.002 0.000 0.960 71 E CB 0.490 30.198 29.700 0.013 0.000 0.931 71 E HN 0.480 nan 8.360 nan 0.000 0.483 72 K N 2.226 122.662 120.400 0.059 0.000 2.542 72 K HA 0.351 4.672 4.320 0.000 0.000 0.259 72 K C -1.682 174.978 176.600 0.099 0.000 0.932 72 K CA -0.646 55.678 56.287 0.061 0.000 0.820 72 K CB 1.880 34.433 32.500 0.088 0.000 1.345 72 K HN 0.460 nan 8.250 nan 0.000 0.432 73 S N 0.958 116.700 115.700 0.069 0.000 2.638 73 S HA 0.741 5.212 4.470 0.000 0.000 0.302 73 S C -1.379 173.258 174.600 0.063 0.000 1.096 73 S CA -0.734 57.507 58.200 0.068 0.000 0.953 73 S CB 2.018 65.247 63.200 0.050 0.000 1.107 73 S HN 0.331 nan 8.310 nan 0.000 0.503 74 V N 1.705 121.656 119.914 0.062 0.000 2.932 74 V HA 0.529 4.650 4.120 0.000 0.000 0.307 74 V C -0.976 175.144 176.094 0.043 0.000 1.147 74 V CA -0.879 61.453 62.300 0.053 0.000 0.951 74 V CB 2.226 34.087 31.823 0.064 0.000 1.031 74 V HN 0.706 nan 8.190 nan 0.000 0.426 75 K N 2.861 123.280 120.400 0.032 0.000 2.240 75 K HA 0.819 5.139 4.320 0.000 0.000 0.271 75 K C -0.094 176.517 176.600 0.019 0.000 1.018 75 K CA 0.041 56.341 56.287 0.022 0.000 0.874 75 K CB 1.317 33.827 32.500 0.016 0.000 1.098 75 K HN 0.952 nan 8.250 nan 0.000 0.458 76 A N 2.757 125.585 122.820 0.013 0.000 2.246 76 A HA 0.229 4.549 4.320 0.000 0.000 0.291 76 A C 1.073 178.655 177.584 -0.004 0.000 1.103 76 A CA -0.132 51.910 52.037 0.007 0.000 0.844 76 A CB 0.350 19.349 19.000 -0.001 0.000 1.136 76 A HN 0.982 nan 8.150 nan 0.000 0.500 77 E N -0.470 119.727 120.200 -0.005 0.000 2.077 77 E HA -0.259 4.092 4.350 0.000 0.000 0.193 77 E C 0.992 177.574 176.600 -0.031 0.000 0.989 77 E CA 1.764 58.157 56.400 -0.010 0.000 0.800 77 E CB -0.126 29.574 29.700 0.000 0.000 0.746 77 E HN 0.763 nan 8.360 nan 0.000 0.452 78 D N -0.931 119.435 120.400 -0.057 0.000 2.311 78 D HA -0.111 4.529 4.640 0.000 0.000 0.212 78 D C 1.251 177.520 176.300 -0.050 0.000 0.972 78 D CA 1.693 55.644 54.000 -0.081 0.000 0.887 78 D CB -0.198 40.527 40.800 -0.125 0.000 0.915 78 D HN 0.452 nan 8.370 nan 0.000 0.497 79 G N -0.776 108.005 108.800 -0.031 0.000 2.195 79 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 79 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 79 G C 0.435 175.326 174.900 -0.015 0.000 0.984 79 G CA 0.600 45.688 45.100 -0.019 0.000 0.633 79 G HN 0.705 nan 8.290 nan 0.000 0.525 80 S N -0.781 114.906 115.700 -0.021 0.000 2.614 80 S HA 0.703 5.174 4.470 0.000 0.000 0.265 80 S C 0.048 174.650 174.600 0.002 0.000 1.303 80 S CA -0.104 58.088 58.200 -0.014 0.000 1.000 80 S CB 2.495 65.679 63.200 -0.026 0.000 0.935 80 S HN 1.060 nan 8.310 nan 0.000 0.551 81 V N 1.494 121.415 119.914 0.012 0.000 2.487 81 V HA 0.569 4.690 4.120 0.000 0.000 0.298 81 V C 0.087 176.208 176.094 0.045 0.000 1.028 81 V CA -0.666 61.651 62.300 0.028 0.000 0.860 81 V CB 1.602 33.442 31.823 0.028 0.000 0.991 81 V HN 0.998 nan 8.190 nan 0.000 0.427 82 S N 4.047 119.785 115.700 0.063 0.000 2.480 82 S HA 0.787 5.257 4.470 0.000 0.000 0.286 82 S C -0.773 173.889 174.600 0.104 0.000 1.180 82 S CA -0.392 57.869 58.200 0.102 0.000 1.075 82 S CB 1.168 64.444 63.200 0.126 0.000 0.996 82 S HN 0.518 nan 8.310 nan 0.000 0.487 83 V N 5.067 125.052 119.914 0.119 0.000 2.709 83 V HA 0.643 4.764 4.120 0.000 0.000 0.308 83 V C -0.814 175.348 176.094 0.113 0.000 1.062 83 V CA -0.681 61.684 62.300 0.107 0.000 0.901 83 V CB 1.961 33.835 31.823 0.086 0.000 1.003 83 V HN 0.728 nan 8.190 nan 0.000 0.425 84 V N 3.705 123.697 119.914 0.131 0.000 2.789 84 V HA 0.676 4.796 4.120 0.000 0.000 0.311 84 V C -0.695 175.527 176.094 0.214 0.000 1.073 84 V CA -0.474 61.898 62.300 0.119 0.000 0.921 84 V CB 1.921 33.771 31.823 0.045 0.000 1.009 84 V HN 0.943 nan 8.190 nan 0.000 0.426 85 Q N 2.493 122.394 119.800 0.168 0.000 2.313 85 Q HA 0.606 4.946 4.340 0.000 0.000 0.255 85 Q C -2.337 173.750 176.000 0.145 0.000 0.944 85 Q CA -0.319 55.608 55.803 0.207 0.000 0.881 85 Q CB 2.623 31.433 28.738 0.120 0.000 1.375 85 Q HN 0.591 nan 8.270 nan 0.000 0.422 86 V N 3.259 123.282 119.914 0.181 0.000 2.495 86 V HA 0.572 4.692 4.120 0.000 0.000 0.298 86 V C -0.585 175.568 176.094 0.098 0.000 1.031 86 V CA -0.519 61.840 62.300 0.097 0.000 0.871 86 V CB 1.723 33.569 31.823 0.039 0.000 0.988 86 V HN 0.759 nan 8.190 nan 0.000 0.432 87 E N 3.483 123.738 120.200 0.092 0.000 2.290 87 E HA 0.407 4.757 4.350 0.000 0.000 0.274 87 E C -0.462 176.212 176.600 0.122 0.000 0.889 87 E CA -0.651 55.801 56.400 0.086 0.000 0.760 87 E CB 1.155 30.899 29.700 0.074 0.000 1.206 87 E HN 0.723 nan 8.360 nan 0.000 0.419 88 N N 2.630 121.389 118.700 0.097 0.000 2.735 88 N HA -0.216 4.525 4.740 0.000 0.000 0.248 88 N C 0.391 176.018 175.510 0.194 0.000 1.083 88 N CA 1.495 54.626 53.050 0.135 0.000 0.703 88 N CB -1.196 37.382 38.487 0.152 0.000 1.005 88 N HN 0.906 nan 8.380 nan 0.000 0.550 89 G N -2.338 106.480 108.800 0.030 0.000 2.160 89 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 89 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 89 G C -0.195 174.410 174.900 -0.492 0.000 1.008 89 G CA 0.467 45.441 45.100 -0.211 0.000 0.724 89 G HN 0.448 nan 8.290 nan 0.000 0.514 90 F N -1.413 118.506 119.950 -0.051 0.000 2.591 90 F HA 0.568 5.096 4.527 0.000 0.000 0.309 90 F C 0.412 176.190 175.800 -0.036 0.000 1.098 90 F CA -1.106 56.866 58.000 -0.046 0.000 0.937 90 F CB 1.706 40.692 39.000 -0.024 0.000 1.250 90 F HN 0.058 nan 8.300 nan 0.000 0.447 91 M N 3.855 123.536 119.600 0.135 0.000 2.513 91 M HA 0.069 4.549 4.480 0.000 0.000 0.341 91 M C 0.900 177.258 176.300 0.096 0.000 1.689 91 M CA 0.103 55.445 55.300 0.070 0.000 1.202 91 M CB 0.569 33.185 32.600 0.025 0.000 1.996 91 M HN 0.720 nan 8.290 nan 0.000 0.458 92 K N 4.027 124.478 120.400 0.086 0.000 2.116 92 K HA 0.091 4.411 4.320 0.000 0.000 0.203 92 K C -0.238 176.400 176.600 0.063 0.000 1.052 92 K CA 1.428 57.759 56.287 0.073 0.000 0.952 92 K CB 0.520 33.062 32.500 0.069 0.000 0.729 92 K HN 0.786 nan 8.250 nan 0.000 0.446 93 Q N -1.289 118.550 119.800 0.066 0.000 2.379 93 Q HA 0.544 4.884 4.340 0.000 0.000 0.278 93 Q C -0.770 175.265 176.000 0.058 0.000 1.068 93 Q CA -0.596 55.247 55.803 0.066 0.000 0.816 93 Q CB 2.415 31.196 28.738 0.073 0.000 1.387 93 Q HN 0.334 nan 8.270 nan 0.000 0.413 94 G N 1.081 109.924 108.800 0.072 0.000 2.316 94 G HA2 0.006 3.966 3.960 0.000 0.000 0.349 94 G HA3 0.006 3.966 3.960 0.000 0.000 0.349 94 G C -1.593 173.363 174.900 0.093 0.000 1.274 94 G CA -0.639 44.496 45.100 0.058 0.000 1.018 94 G HN 0.849 nan 8.290 nan 0.000 0.486 95 H N -0.632 118.459 119.070 0.034 0.000 2.949 95 H HA 0.741 5.298 4.556 0.000 0.000 0.356 95 H C -0.151 175.189 175.328 0.020 0.000 1.212 95 H CA -0.895 55.174 56.048 0.034 0.000 1.136 95 H CB 1.044 30.831 29.762 0.041 0.000 1.869 95 H HN 0.728 nan 8.280 nan 0.000 0.556 96 R N 0.006 120.556 120.500 0.083 0.000 2.582 96 R HA 0.441 4.782 4.340 0.000 0.000 0.271 96 R C 0.397 176.723 176.300 0.043 0.000 1.078 96 R CA 0.641 56.743 56.100 0.004 0.000 1.127 96 R CB 0.578 30.904 30.300 0.043 0.000 1.038 96 R HN 1.017 nan 8.270 nan 0.000 0.500 97 G N 1.081 109.821 108.800 -0.099 0.000 2.526 97 G HA2 -0.213 3.747 3.960 0.000 0.000 0.250 97 G HA3 -0.213 3.747 3.960 0.000 0.000 0.250 97 G C -1.395 173.374 174.900 -0.218 0.000 1.289 97 G CA -0.830 44.194 45.100 -0.126 0.000 0.947 97 G HN 0.576 nan 8.290 nan 0.000 0.517 98 W N 0.301 121.650 121.300 0.083 0.000 2.251 98 W HA 0.524 5.184 4.660 0.000 0.000 0.327 98 W C 1.594 178.152 176.519 0.064 0.000 1.361 98 W CA -0.375 57.005 57.345 0.059 0.000 1.234 98 W CB 0.441 29.949 29.460 0.081 0.000 1.212 98 W HN 0.409 nan 8.180 nan 0.000 0.557 99 L N 4.656 126.006 121.223 0.211 0.000 2.607 99 L HA 0.145 4.486 4.340 0.000 0.000 0.228 99 L C 0.284 177.246 176.870 0.154 0.000 1.123 99 L CA -0.111 54.783 54.840 0.090 0.000 0.890 99 L CB -0.733 41.293 42.059 -0.055 0.000 1.103 99 L HN 0.290 nan 8.230 nan 0.000 0.468 100 V N -4.854 115.187 119.914 0.212 0.000 2.876 100 V HA 0.489 4.610 4.120 0.000 0.000 0.312 100 V C -0.937 175.235 176.094 0.130 0.000 1.085 100 V CA -1.038 61.343 62.300 0.136 0.000 0.945 100 V CB 2.430 34.302 31.823 0.082 0.000 1.017 100 V HN -0.104 nan 8.190 nan 0.000 0.428 101 D N 2.371 122.823 120.400 0.087 0.000 2.358 101 D HA 0.337 4.977 4.640 0.000 0.000 0.258 101 D C 0.693 176.995 176.300 0.004 0.000 1.223 101 D CA 0.211 54.255 54.000 0.072 0.000 0.886 101 D CB 1.041 41.885 40.800 0.073 0.000 1.120 101 D HN 0.636 nan 8.370 nan 0.000 0.482 102 L N 2.535 123.743 121.223 -0.024 0.000 2.425 102 L HA 0.040 4.381 4.340 0.000 0.000 0.215 102 L C 2.267 179.144 176.870 0.011 0.000 1.065 102 L CA 0.636 55.418 54.840 -0.096 0.000 0.842 102 L CB -0.235 41.670 42.059 -0.256 0.000 1.033 102 L HN 0.468 nan 8.230 nan 0.000 0.474 103 T N -2.997 111.612 114.554 0.093 0.000 2.939 103 T HA 0.333 4.683 4.350 0.000 0.000 0.254 103 T C 1.376 176.129 174.700 0.088 0.000 1.041 103 T CA 0.593 62.789 62.100 0.160 0.000 1.142 103 T CB 0.109 69.127 68.868 0.250 0.000 0.874 103 T HN 0.406 nan 8.240 nan 0.000 0.452 104 G N 1.533 110.391 108.800 0.097 0.000 2.509 104 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 104 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 104 G C 0.514 175.483 174.900 0.114 0.000 1.169 104 G CA 0.328 45.482 45.100 0.089 0.000 0.953 104 G HN 0.439 nan 8.290 nan 0.000 0.563 105 E N -0.349 119.890 120.200 0.065 0.000 2.427 105 E HA 0.094 4.445 4.350 0.000 0.000 0.196 105 E C 0.948 177.506 176.600 -0.071 0.000 1.028 105 E CA 0.064 56.455 56.400 -0.015 0.000 0.864 105 E CB 0.037 29.750 29.700 0.020 0.000 0.813 105 E HN 0.259 nan 8.360 nan 0.000 0.514 106 L N 2.036 123.270 121.223 0.018 0.000 2.328 106 L HA 0.138 4.479 4.340 0.000 0.000 0.280 106 L C -0.377 176.597 176.870 0.174 0.000 1.111 106 L CA -0.320 54.573 54.840 0.088 0.000 0.909 106 L CB 0.350 42.472 42.059 0.106 0.000 1.277 106 L HN -0.229 nan 8.230 nan 0.000 0.433 107 V N 1.136 121.103 119.914 0.087 0.000 3.113 107 V HA 0.968 5.088 4.120 0.000 0.000 0.316 107 V C 0.789 176.924 176.094 0.068 0.000 1.125 107 V CA -0.308 62.055 62.300 0.107 0.000 1.026 107 V CB 1.206 33.085 31.823 0.093 0.000 1.080 107 V HN 0.836 nan 8.190 nan 0.000 0.444 108 G N -0.062 108.768 108.800 0.051 0.000 2.160 108 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 108 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 108 G C 0.076 174.955 174.900 -0.034 0.000 1.022 108 G CA 0.128 45.236 45.100 0.014 0.000 0.741 108 G HN 1.176 nan 8.290 nan 0.000 0.508 109 C N -0.236 119.016 119.300 -0.081 0.000 2.401 109 C HA 0.838 5.298 4.460 0.000 0.000 0.356 109 C C 0.930 175.771 174.990 -0.249 0.000 1.192 109 C CA -0.267 58.649 59.018 -0.171 0.000 2.028 109 C CB 1.995 29.575 27.740 -0.268 0.000 2.344 109 C HN 0.488 nan 8.230 nan 0.000 0.525 110 S N 1.843 117.403 115.700 -0.233 0.000 2.060 110 S HA 0.276 4.747 4.470 0.000 0.000 0.156 110 S C -2.717 171.795 174.600 -0.147 0.000 1.690 110 S CA -0.430 57.653 58.200 -0.195 0.000 1.238 110 S CB 0.039 63.124 63.200 -0.191 0.000 1.150 110 S HN 0.590 nan 8.310 nan 0.000 0.437 111 P HA -0.074 nan 4.420 nan 0.000 0.261 111 P C 0.124 177.372 177.300 -0.087 0.000 1.173 111 P CA 0.093 62.978 63.100 -0.357 0.000 0.760 111 P CB 0.381 31.566 31.700 -0.858 0.000 0.783 112 V N 5.743 125.630 119.914 -0.044 0.000 2.485 112 V HA -0.041 4.079 4.120 0.000 0.000 0.287 112 V C 1.211 177.297 176.094 -0.013 0.000 1.022 112 V CA 0.615 62.856 62.300 -0.100 0.000 1.067 112 V CB 0.743 32.403 31.823 -0.270 0.000 0.967 112 V HN 0.424 nan 8.190 nan 0.000 0.479 113 V N 6.454 126.375 119.914 0.011 0.000 3.125 113 V HA 0.624 4.745 4.120 0.000 0.000 0.249 113 V C 0.752 176.849 176.094 0.004 0.000 1.113 113 V CA 1.260 63.566 62.300 0.011 0.000 1.106 113 V CB 0.312 32.132 31.823 -0.006 0.000 0.768 113 V HN 1.279 nan 8.190 nan 0.000 0.468 114 A N -0.529 122.311 122.820 0.034 0.000 2.544 114 A HA 0.676 4.996 4.320 0.000 0.000 0.291 114 A C -1.165 176.490 177.584 0.119 0.000 1.055 114 A CA -0.464 51.599 52.037 0.044 0.000 0.651 114 A CB 1.198 20.192 19.000 -0.010 0.000 1.296 114 A HN 0.233 nan 8.150 nan 0.000 0.431 115 E N -0.155 120.121 120.200 0.126 0.000 2.272 115 E HA 0.714 5.064 4.350 0.000 0.000 0.269 115 E C -1.971 174.793 176.600 0.274 0.000 0.877 115 E CA -0.456 56.045 56.400 0.168 0.000 0.755 115 E CB 1.633 31.363 29.700 0.050 0.000 1.192 115 E HN 0.976 nan 8.360 nan 0.000 0.422 116 F N 2.422 122.455 119.950 0.138 0.000 2.672 116 F HA 0.435 4.962 4.527 0.000 0.000 0.311 116 F C 0.338 176.227 175.800 0.149 0.000 1.113 116 F CA 0.326 58.380 58.000 0.090 0.000 0.996 116 F CB 1.712 40.712 39.000 0.000 0.000 1.286 116 F HN 0.591 nan 8.300 nan 0.000 0.441 117 G N 2.697 111.024 108.800 -0.789 0.000 2.258 117 G HA2 0.148 4.108 3.960 0.000 0.000 0.274 117 G HA3 0.148 4.108 3.960 0.000 0.000 0.274 117 G C 1.190 175.957 174.900 -0.222 0.000 1.021 117 G CA 1.158 45.921 45.100 -0.562 0.000 0.798 117 G HN 2.489 nan 8.290 nan 0.000 0.507 118 G N -1.833 106.835 108.800 -0.221 0.000 2.136 118 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 118 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 118 G C 0.032 174.606 174.900 -0.543 0.000 0.989 118 G CA 0.790 45.694 45.100 -0.327 0.000 0.682 118 G HN 1.420 nan 8.290 nan 0.000 0.522 119 H N -0.617 118.381 119.070 -0.120 0.000 2.806 119 H HA 0.467 5.023 4.556 0.000 0.000 0.367 119 H C 0.135 175.379 175.328 -0.141 0.000 1.136 119 H CA -0.747 55.157 56.048 -0.240 0.000 1.178 119 H CB 1.382 30.785 29.762 -0.598 0.000 1.718 119 H HN 0.218 nan 8.280 nan 0.000 0.540 120 R N 1.805 122.229 120.500 -0.126 0.000 2.349 120 R HA 0.327 4.667 4.340 0.000 0.000 0.299 120 R C -0.903 175.275 176.300 -0.203 0.000 1.027 120 R CA -0.474 55.508 56.100 -0.196 0.000 0.958 120 R CB 0.996 30.945 30.300 -0.584 0.000 1.047 120 R HN 0.453 nan 8.270 nan 0.000 0.468 121 Y N 0.267 120.574 120.300 0.012 0.000 2.409 121 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 121 Y C 0.376 176.361 175.900 0.143 0.000 1.033 121 Y CA -0.741 57.437 58.100 0.130 0.000 1.094 121 Y CB 2.034 40.535 38.460 0.069 0.000 1.210 121 Y HN 0.623 nan 8.280 nan 0.000 0.456 122 A N 1.723 124.747 122.820 0.341 0.000 2.302 122 A HA 0.607 4.928 4.320 0.000 0.000 0.285 122 A C 0.074 177.715 177.584 0.095 0.000 1.105 122 A CA -0.482 51.694 52.037 0.232 0.000 0.816 122 A CB 0.162 19.241 19.000 0.131 0.000 1.067 122 A HN 0.773 nan 8.150 nan 0.000 0.489 123 S N 0.353 116.062 115.700 0.015 0.000 2.661 123 S HA 0.820 5.290 4.470 0.000 0.000 0.265 123 S C 0.683 175.263 174.600 -0.033 0.000 1.225 123 S CA 0.128 58.314 58.200 -0.023 0.000 0.986 123 S CB 0.758 63.920 63.200 -0.064 0.000 1.008 123 S HN 2.675 nan 8.310 nan 0.000 0.565 124 G N -0.116 108.672 108.800 -0.020 0.000 2.428 124 G HA2 0.083 4.043 3.960 0.000 0.000 0.202 124 G HA3 0.083 4.043 3.960 0.000 0.000 0.202 124 G C -0.728 174.169 174.900 -0.005 0.000 1.247 124 G CA -0.229 44.865 45.100 -0.011 0.000 1.020 124 G HN 1.155 nan 8.290 nan 0.000 0.529 125 M N 0.500 120.096 119.600 -0.006 0.000 2.146 125 M HA 0.672 5.152 4.480 0.000 0.000 0.357 125 M C -0.355 175.940 176.300 -0.008 0.000 1.261 125 M CA -0.459 54.838 55.300 -0.006 0.000 1.106 125 M CB 1.338 33.937 32.600 -0.002 0.000 1.612 125 M HN 0.802 nan 8.290 nan 0.000 0.470 126 V N 7.643 127.550 119.914 -0.012 0.000 2.376 126 V HA 0.457 4.577 4.120 0.000 0.000 0.287 126 V C -0.356 175.728 176.094 -0.017 0.000 1.015 126 V CA -0.588 61.705 62.300 -0.012 0.000 0.834 126 V CB 1.185 32.996 31.823 -0.019 0.000 1.001 126 V HN 0.800 nan 8.190 nan 0.000 0.428 127 I N 5.048 125.616 120.570 -0.004 0.000 2.331 127 I HA 0.396 4.567 4.170 0.000 0.000 0.292 127 I C -0.372 175.748 176.117 0.006 0.000 0.998 127 I CA -0.628 60.675 61.300 0.005 0.000 1.267 127 I CB 1.901 39.914 38.000 0.022 0.000 1.386 127 I HN 0.272 nan 8.210 nan 0.000 0.476 128 V N 5.936 125.847 119.914 -0.006 0.000 2.328 128 V HA 0.489 4.609 4.120 0.000 0.000 0.278 128 V C 0.089 176.229 176.094 0.077 0.000 1.021 128 V CA -0.075 62.222 62.300 -0.004 0.000 0.838 128 V CB 1.215 32.962 31.823 -0.126 0.000 0.999 128 V HN 0.865 nan 8.190 nan 0.000 0.447 129 T N 2.774 117.421 114.554 0.154 0.000 2.645 129 T HA 0.882 5.232 4.350 0.000 0.000 0.300 129 T C -0.257 174.557 174.700 0.191 0.000 1.210 129 T CA 0.466 62.661 62.100 0.158 0.000 1.034 129 T CB 1.761 70.684 68.868 0.093 0.000 1.537 129 T HN 1.482 nan 8.240 nan 0.000 0.492 130 G N 1.015 109.885 108.800 0.116 0.000 2.315 130 G HA2 0.154 4.114 3.960 0.000 0.000 0.296 130 G HA3 0.154 4.114 3.960 0.000 0.000 0.296 130 G C -0.889 174.030 174.900 0.031 0.000 1.289 130 G CA -0.252 44.884 45.100 0.061 0.000 0.996 130 G HN 0.812 nan 8.290 nan 0.000 0.487 131 K N 0.947 121.337 120.400 -0.017 0.000 2.325 131 K HA 0.201 4.522 4.320 0.000 0.000 0.258 131 K C 1.249 177.850 176.600 0.002 0.000 1.250 131 K CA 0.817 57.090 56.287 -0.023 0.000 1.260 131 K CB -0.884 31.579 32.500 -0.063 0.000 0.785 131 K HN 1.616 nan 8.250 nan 0.000 0.501 132 G N 4.019 112.828 108.800 0.015 0.000 2.669 132 G HA2 -0.254 3.707 3.960 0.000 0.000 0.227 132 G HA3 -0.254 3.707 3.960 0.000 0.000 0.227 132 G C 0.256 175.174 174.900 0.030 0.000 1.210 132 G CA 0.598 45.714 45.100 0.027 0.000 0.855 132 G HN 1.156 nan 8.290 nan 0.000 0.551 133 N N -1.419 117.306 118.700 0.042 0.000 2.696 133 N HA -0.271 4.470 4.740 0.000 0.000 0.249 133 N C 0.922 176.471 175.510 0.066 0.000 1.090 133 N CA 0.392 53.469 53.050 0.045 0.000 0.716 133 N CB -0.703 37.798 38.487 0.023 0.000 1.020 133 N HN 0.879 nan 8.380 nan 0.000 0.548 134 S N -1.381 114.378 115.700 0.098 0.000 2.607 134 S HA 0.522 4.992 4.470 0.000 0.000 0.272 134 S C 1.128 175.874 174.600 0.243 0.000 1.166 134 S CA -0.062 58.218 58.200 0.133 0.000 1.021 134 S CB 1.160 64.407 63.200 0.079 0.000 1.113 134 S HN 0.269 nan 8.310 nan 0.000 0.531 135 G N -0.025 109.010 108.800 0.391 0.000 3.741 135 G HA2 0.240 4.201 3.960 0.000 0.000 0.263 135 G HA3 0.240 4.201 3.960 0.000 0.000 0.263 135 G C 0.509 175.634 174.900 0.374 0.000 1.175 135 G CA -0.634 44.727 45.100 0.435 0.000 1.642 135 G HN 0.674 nan 8.290 nan 0.000 0.644 136 K N -0.337 120.243 120.400 0.299 0.000 2.057 136 K HA -0.072 4.249 4.320 0.000 0.000 0.206 136 K C 2.513 179.122 176.600 0.015 0.000 1.050 136 K CA 1.462 57.819 56.287 0.117 0.000 0.935 136 K CB 0.027 32.615 32.500 0.148 0.000 0.715 136 K HN 0.236 nan 8.250 nan 0.000 0.439 137 T N 1.379 115.992 114.554 0.099 0.000 2.737 137 T HA -0.052 4.299 4.350 0.000 0.000 0.265 137 T C -1.107 173.691 174.700 0.163 0.000 1.038 137 T CA 1.067 63.248 62.100 0.136 0.000 1.144 137 T CB -0.731 68.246 68.868 0.181 0.000 0.866 137 T HN 0.092 nan 8.240 nan 0.000 0.434 138 P HA -0.009 nan 4.420 nan 0.000 0.217 138 P C 1.661 178.931 177.300 -0.051 0.000 1.150 138 P CA 0.550 63.719 63.100 0.117 0.000 0.832 138 P CB -0.098 31.735 31.700 0.223 0.000 0.787 139 L N 0.236 121.351 121.223 -0.179 0.000 2.072 139 L HA -0.087 4.254 4.340 0.000 0.000 0.205 139 L C 2.124 178.762 176.870 -0.387 0.000 1.079 139 L CA 1.995 56.578 54.840 -0.427 0.000 0.752 139 L CB -0.977 40.544 42.059 -0.897 0.000 0.906 139 L HN -0.055 nan 8.230 nan 0.000 0.436 140 V N -2.910 116.816 119.914 -0.313 0.000 2.427 140 V HA -0.251 3.870 4.120 0.000 0.000 0.248 140 V C 2.505 178.340 176.094 -0.432 0.000 1.051 140 V CA 1.421 63.510 62.300 -0.353 0.000 1.048 140 V CB -1.180 30.458 31.823 -0.308 0.000 0.666 140 V HN 0.438 nan 8.190 nan 0.000 0.456 141 H N 0.966 119.887 119.070 -0.248 0.000 2.389 141 H HA 0.108 4.665 4.556 0.000 0.000 0.299 141 H C 2.522 177.606 175.328 -0.406 0.000 1.081 141 H CA 1.915 57.790 56.048 -0.287 0.000 1.345 141 H CB -0.196 29.532 29.762 -0.058 0.000 1.393 141 H HN 0.588 nan 8.280 nan 0.000 0.520 142 A N 0.998 123.689 122.820 -0.215 0.000 1.898 142 A HA -0.083 4.237 4.320 0.000 0.000 0.216 142 A C 2.661 179.989 177.584 -0.426 0.000 1.181 142 A CA 0.753 52.628 52.037 -0.269 0.000 0.620 142 A CB -0.815 18.042 19.000 -0.239 0.000 0.819 142 A HN 0.278 nan 8.150 nan 0.000 0.442 143 L N -0.693 120.253 121.223 -0.461 0.000 2.083 143 L HA -0.134 4.206 4.340 0.000 0.000 0.209 143 L C 2.746 179.252 176.870 -0.607 0.000 1.083 143 L CA 1.036 55.557 54.840 -0.531 0.000 0.752 143 L CB -0.585 41.202 42.059 -0.454 0.000 0.899 143 L HN 0.517 nan 8.230 nan 0.000 0.433 144 G N -0.976 107.384 108.800 -0.733 0.000 2.418 144 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 144 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 144 G C 1.500 175.854 174.900 -0.909 0.000 1.158 144 G CA 0.473 44.957 45.100 -1.026 0.000 0.771 144 G HN 0.276 nan 8.290 nan 0.000 0.545 145 E N 1.038 120.769 120.200 -0.782 0.000 2.047 145 E HA -0.059 4.291 4.350 0.000 0.000 0.191 145 E C 2.873 179.273 176.600 -0.332 0.000 0.987 145 E CA 1.143 57.372 56.400 -0.284 0.000 0.799 145 E CB -0.365 29.257 29.700 -0.131 0.000 0.752 145 E HN 0.262 nan 8.360 nan 0.000 0.449 146 A N 1.302 123.787 122.820 -0.559 0.000 1.877 146 A HA -0.136 4.184 4.320 0.000 0.000 0.216 146 A C 2.437 179.623 177.584 -0.664 0.000 1.186 146 A CA 1.381 52.887 52.037 -0.885 0.000 0.620 146 A CB -0.707 17.265 19.000 -1.714 0.000 0.822 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 L N -0.897 119.987 121.223 -0.564 0.000 2.240 147 L HA -0.010 4.331 4.340 0.000 0.000 0.211 147 L C 2.701 179.438 176.870 -0.222 0.000 1.106 147 L CA 0.683 55.299 54.840 -0.374 0.000 0.793 147 L CB -0.681 41.148 42.059 -0.384 0.000 0.927 147 L HN 0.483 nan 8.230 nan 0.000 0.446 148 G N -0.390 108.293 108.800 -0.195 0.000 2.408 148 G HA2 0.107 4.067 3.960 0.000 0.000 0.217 148 G HA3 0.107 4.067 3.960 0.000 0.000 0.217 148 G C 1.304 176.168 174.900 -0.060 0.000 1.150 148 G CA 0.788 45.839 45.100 -0.082 0.000 0.776 148 G HN 0.504 nan 8.290 nan 0.000 0.542 149 G N 0.729 109.482 108.800 -0.079 0.000 2.686 149 G HA2 -0.421 3.539 3.960 0.000 0.000 0.329 149 G HA3 -0.421 3.539 3.960 0.000 0.000 0.329 149 G C 1.288 176.188 174.900 0.001 0.000 1.187 149 G CA 1.035 46.117 45.100 -0.030 0.000 0.965 149 G HN 0.522 nan 8.290 nan 0.000 0.549 150 K N 1.501 121.908 120.400 0.011 0.000 2.366 150 K HA 0.120 4.441 4.320 0.000 0.000 0.198 150 K C 0.084 176.696 176.600 0.020 0.000 1.044 150 K CA 0.845 57.144 56.287 0.019 0.000 0.973 150 K CB 0.050 32.565 32.500 0.025 0.000 0.767 150 K HN 0.472 nan 8.250 nan 0.000 0.475 151 D N 1.116 121.526 120.400 0.016 0.000 2.268 151 D HA 0.173 4.813 4.640 0.000 0.000 0.249 151 D C -0.240 176.073 176.300 0.023 0.000 1.008 151 D CA -0.340 53.674 54.000 0.023 0.000 0.939 151 D CB 1.307 42.121 40.800 0.024 0.000 1.170 151 D HN -0.160 nan 8.370 nan 0.000 0.468 152 K N 0.510 120.913 120.400 0.006 0.000 2.202 152 K HA 0.215 4.535 4.320 0.000 0.000 0.264 152 K C -0.352 176.221 176.600 -0.045 0.000 1.010 152 K CA -0.451 55.806 56.287 -0.050 0.000 0.940 152 K CB 0.647 33.076 32.500 -0.119 0.000 0.983 152 K HN 0.418 nan 8.250 nan 0.000 0.475 153 Y N -1.057 119.171 120.300 -0.120 0.000 2.419 153 Y HA 0.633 5.183 4.550 0.000 0.000 0.328 153 Y C -0.471 175.307 175.900 -0.203 0.000 1.162 153 Y CA -1.437 56.571 58.100 -0.154 0.000 1.174 153 Y CB 0.921 39.292 38.460 -0.148 0.000 1.228 153 Y HN 0.488 nan 8.280 nan 0.000 0.473 154 A N 1.822 124.536 122.820 -0.176 0.000 2.310 154 A HA 0.668 4.988 4.320 0.000 0.000 0.299 154 A C -0.530 177.003 177.584 -0.085 0.000 1.147 154 A CA -0.606 51.255 52.037 -0.294 0.000 0.818 154 A CB 0.259 19.029 19.000 -0.383 0.000 1.096 154 A HN 0.812 nan 8.150 nan 0.000 0.495 155 T N 2.032 116.516 114.554 -0.117 0.000 2.791 155 T HA 0.472 4.823 4.350 0.000 0.000 0.288 155 T C -0.628 174.050 174.700 -0.036 0.000 0.999 155 T CA -0.251 61.842 62.100 -0.011 0.000 0.952 155 T CB 1.038 69.945 68.868 0.065 0.000 0.938 155 T HN 0.396 nan 8.240 nan 0.000 0.444 156 V N 5.233 125.145 119.914 -0.003 0.000 2.347 156 V HA 0.444 4.564 4.120 0.000 0.000 0.280 156 V C 0.300 176.434 176.094 0.067 0.000 1.021 156 V CA -0.778 61.537 62.300 0.025 0.000 0.847 156 V CB 1.017 32.865 31.823 0.042 0.000 0.990 156 V HN 0.696 nan 8.190 nan 0.000 0.444 157 R N 4.205 124.688 120.500 -0.028 0.000 2.393 157 R HA 0.696 5.036 4.340 0.000 0.000 0.310 157 R C -1.302 175.044 176.300 0.075 0.000 0.968 157 R CA -0.480 55.497 56.100 -0.205 0.000 0.867 157 R CB 1.963 31.729 30.300 -0.890 0.000 1.124 157 R HN 0.591 nan 8.270 nan 0.000 0.450 158 F N -0.070 119.910 119.950 0.050 0.000 2.650 158 F HA 0.350 4.878 4.527 0.001 0.000 0.310 158 F C 0.152 176.018 175.800 0.110 0.000 1.112 158 F CA -0.171 57.849 58.000 0.034 0.000 0.986 158 F CB 1.898 40.675 39.000 -0.372 0.000 1.285 158 F HN 0.713 nan 8.300 nan 0.000 0.440 159 G N 3.708 112.006 108.800 -0.837 0.000 2.371 159 G HA2 -0.119 3.841 3.960 0.000 0.000 0.299 159 G HA3 -0.119 3.841 3.960 0.000 0.000 0.299 159 G C -0.698 174.012 174.900 -0.316 0.000 1.014 159 G CA 0.476 45.144 45.100 -0.719 0.000 1.097 159 G HN 0.575 nan 8.290 nan 0.000 0.512 160 E N -0.463 119.576 120.200 -0.269 0.000 2.314 160 E HA 0.343 4.694 4.350 0.000 0.000 0.272 160 E C -2.375 173.989 176.600 -0.393 0.000 0.884 160 E CA -1.955 54.202 56.400 -0.404 0.000 0.753 160 E CB 2.356 31.624 29.700 -0.720 0.000 1.213 160 E HN 0.063 nan 8.360 nan 0.000 0.432 161 P HA 0.186 nan 4.420 nan 0.000 0.228 161 P C -0.381 176.800 177.300 -0.198 0.000 1.748 161 P CA 0.214 63.202 63.100 -0.187 0.000 0.909 161 P CB -0.048 31.574 31.700 -0.130 0.000 1.882 162 L N -0.128 120.921 121.223 -0.291 0.000 2.323 162 L HA 0.415 4.755 4.340 0.000 0.000 0.265 162 L C 0.859 177.727 176.870 -0.002 0.000 1.012 162 L CA -1.171 53.548 54.840 -0.202 0.000 0.820 162 L CB 1.904 43.736 42.059 -0.379 0.000 1.334 162 L HN -0.031 nan 8.230 nan 0.000 0.427 163 S N -0.178 115.558 115.700 0.059 0.000 2.549 163 S HA 0.335 4.805 4.470 0.000 0.000 0.286 163 S C 1.054 175.766 174.600 0.188 0.000 1.314 163 S CA 0.166 58.425 58.200 0.099 0.000 1.062 163 S CB 0.931 64.167 63.200 0.059 0.000 0.865 163 S HN 1.126 nan 8.310 nan 0.000 0.498 164 G N 1.351 110.235 108.800 0.140 0.000 2.184 164 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 164 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 164 G C -0.125 174.855 174.900 0.133 0.000 0.975 164 G CA 0.402 45.570 45.100 0.113 0.000 0.642 164 G HN 0.836 nan 8.290 nan 0.000 0.536 165 Y N 0.938 121.249 120.300 0.019 0.000 2.359 165 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 165 Y C 0.935 176.858 175.900 0.038 0.000 1.058 165 Y CA -0.233 57.883 58.100 0.027 0.000 1.244 165 Y CB 0.723 39.177 38.460 -0.010 0.000 1.187 165 Y HN 0.290 nan 8.280 nan 0.000 0.510 166 N N 1.103 119.909 118.700 0.176 0.000 2.518 166 N HA 0.044 4.785 4.740 0.000 0.000 0.266 166 N C 0.348 175.993 175.510 0.225 0.000 1.196 166 N CA 0.307 53.481 53.050 0.207 0.000 0.947 166 N CB 0.816 39.449 38.487 0.243 0.000 1.098 166 N HN 0.680 nan 8.380 nan 0.000 0.450 167 T N -1.642 113.016 114.554 0.172 0.000 3.170 167 T HA 0.158 4.508 4.350 0.000 0.000 0.288 167 T C -0.291 174.577 174.700 0.281 0.000 0.992 167 T CA -0.561 61.553 62.100 0.024 0.000 0.909 167 T CB -0.223 68.608 68.868 -0.062 0.000 1.133 167 T HN 0.448 nan 8.240 nan 0.000 0.530 168 D N 0.710 121.354 120.400 0.406 0.000 2.329 168 D HA 0.238 4.878 4.640 0.000 0.000 0.232 168 D C 0.381 176.962 176.300 0.469 0.000 1.088 168 D CA -0.802 53.425 54.000 0.377 0.000 0.835 168 D CB 1.064 42.003 40.800 0.233 0.000 1.078 168 D HN 0.063 nan 8.370 nan 0.000 0.495 169 F N 4.859 125.008 119.950 0.331 0.000 2.154 169 F HA -0.241 4.287 4.527 0.000 0.000 0.301 169 F C 1.659 177.528 175.800 0.115 0.000 1.087 169 F CA 1.433 59.529 58.000 0.161 0.000 1.274 169 F CB 0.138 39.244 39.000 0.178 0.000 1.009 169 F HN 0.377 nan 8.300 nan 0.000 0.485 170 N N 0.057 118.893 118.700 0.228 0.000 2.244 170 N HA -0.124 4.616 4.740 0.000 0.000 0.183 170 N C 2.026 177.531 175.510 -0.007 0.000 1.016 170 N CA 1.397 54.508 53.050 0.101 0.000 0.866 170 N CB -0.567 38.020 38.487 0.167 0.000 0.980 170 N HN 0.248 nan 8.380 nan 0.000 0.430 171 V N 0.996 120.934 119.914 0.039 0.000 2.453 171 V HA -0.163 3.958 4.120 0.000 0.000 0.247 171 V C 1.980 178.042 176.094 -0.054 0.000 1.048 171 V CA 0.956 63.271 62.300 0.024 0.000 1.049 171 V CB -0.629 31.248 31.823 0.090 0.000 0.672 171 V HN 0.125 nan 8.190 nan 0.000 0.457 172 F N 1.895 121.650 119.950 -0.325 0.000 2.065 172 F HA -0.237 4.290 4.527 0.000 0.000 0.298 172 F C 2.360 177.847 175.800 -0.521 0.000 1.112 172 F CA 2.384 60.049 58.000 -0.559 0.000 1.212 172 F CB -0.751 37.509 39.000 -1.234 0.000 0.975 172 F HN 0.114 nan 8.300 nan 0.000 0.476 173 V N -1.647 117.799 119.914 -0.780 0.000 2.490 173 V HA -0.235 3.885 4.120 0.000 0.000 0.250 173 V C 2.257 178.086 176.094 -0.442 0.000 1.061 173 V CA 2.256 64.129 62.300 -0.711 0.000 1.064 173 V CB -1.085 30.455 31.823 -0.472 0.000 0.670 173 V HN 0.473 nan 8.190 nan 0.000 0.461 174 D N 0.594 120.844 120.400 -0.251 0.000 2.117 174 D HA -0.224 4.417 4.640 0.000 0.000 0.197 174 D C 1.790 177.935 176.300 -0.258 0.000 0.987 174 D CA 1.804 55.740 54.000 -0.107 0.000 0.829 174 D CB -0.090 40.722 40.800 0.021 0.000 0.961 174 D HN 0.504 nan 8.370 nan 0.000 0.460 175 D N 0.334 120.571 120.400 -0.271 0.000 2.144 175 D HA -0.118 4.523 4.640 0.000 0.000 0.199 175 D C 2.186 178.285 176.300 -0.335 0.000 0.984 175 D CA 0.348 54.200 54.000 -0.247 0.000 0.834 175 D CB -0.052 40.643 40.800 -0.175 0.000 0.955 175 D HN 0.320 nan 8.370 nan 0.000 0.465 176 I N 1.159 121.423 120.570 -0.511 0.000 2.252 176 I HA -0.152 4.018 4.170 0.000 0.000 0.245 176 I C 2.495 178.370 176.117 -0.403 0.000 1.102 176 I CA 0.562 61.573 61.300 -0.481 0.000 1.385 176 I CB -1.396 36.213 38.000 -0.651 0.000 1.064 176 I HN -0.130 nan 8.210 nan 0.000 0.414 177 A N 1.186 123.687 122.820 -0.531 0.000 1.877 177 A HA -0.250 4.070 4.320 0.000 0.000 0.216 177 A C 2.573 179.840 177.584 -0.529 0.000 1.186 177 A CA 1.981 53.612 52.037 -0.677 0.000 0.620 177 A CB -0.756 17.448 19.000 -1.328 0.000 0.822 177 A HN 0.376 nan 8.150 nan 0.000 0.443 178 R N -0.336 119.879 120.500 -0.475 0.000 2.091 178 R HA -0.122 4.219 4.340 0.000 0.000 0.238 178 R C 2.264 178.506 176.300 -0.095 0.000 1.136 178 R CA 1.631 57.578 56.100 -0.254 0.000 0.959 178 R CB -0.465 29.735 30.300 -0.166 0.000 0.856 178 R HN 0.433 nan 8.270 nan 0.000 0.437 179 A N 1.028 123.802 122.820 -0.077 0.000 1.845 179 A HA -0.186 4.134 4.320 0.000 0.000 0.215 179 A C 2.248 179.887 177.584 0.091 0.000 1.195 179 A CA 1.809 53.883 52.037 0.062 0.000 0.616 179 A CB -0.545 18.440 19.000 -0.026 0.000 0.832 179 A HN 0.408 nan 8.150 nan 0.000 0.443 180 M N -0.820 118.794 119.600 0.022 0.000 2.358 180 M HA -0.035 4.445 4.480 0.000 0.000 0.264 180 M C 1.825 178.269 176.300 0.239 0.000 1.064 180 M CA 0.987 56.370 55.300 0.139 0.000 1.093 180 M CB -0.318 32.353 32.600 0.118 0.000 1.401 180 M HN 0.342 nan 8.290 nan 0.000 0.440 181 L N -0.803 120.492 121.223 0.120 0.000 2.341 181 L HA -0.115 4.225 4.340 0.000 0.000 0.214 181 L C 1.830 178.721 176.870 0.035 0.000 1.115 181 L CA 0.984 55.902 54.840 0.130 0.000 0.820 181 L CB -0.018 42.053 42.059 0.021 0.000 0.944 181 L HN 0.350 nan 8.230 nan 0.000 0.452 182 Q N -2.164 117.616 119.800 -0.033 0.000 2.185 182 Q HA 0.227 4.568 4.340 0.000 0.000 0.234 182 Q C -0.520 175.153 176.000 -0.545 0.000 0.819 182 Q CA -0.010 55.622 55.803 -0.285 0.000 0.961 182 Q CB 1.228 29.700 28.738 -0.442 0.000 1.140 182 Q HN 0.386 nan 8.270 nan 0.000 0.492 183 H N -0.669 118.539 119.070 0.230 0.000 2.894 183 H HA 0.261 4.817 4.556 0.000 0.000 0.367 183 H C -0.064 175.149 175.328 -0.191 0.000 1.144 183 H CA -0.463 55.637 56.048 0.087 0.000 1.180 183 H CB 1.892 31.651 29.762 -0.006 0.000 1.758 183 H HN -0.036 nan 8.280 nan 0.000 0.541 184 R N 1.518 121.607 120.500 -0.685 0.000 2.119 184 R HA 0.083 4.423 4.340 0.000 0.000 0.222 184 R C -0.265 175.788 176.300 -0.411 0.000 1.088 184 R CA 0.701 56.101 56.100 -1.168 0.000 0.984 184 R CB 0.437 29.834 30.300 -1.504 0.000 0.884 184 R HN 0.230 nan 8.270 nan 0.000 0.447 185 V N 2.174 121.960 119.914 -0.213 0.000 2.409 185 V HA 0.400 4.521 4.120 0.000 0.000 0.291 185 V C -0.462 175.613 176.094 -0.032 0.000 1.020 185 V CA -0.616 61.612 62.300 -0.119 0.000 0.848 185 V CB 1.738 33.496 31.823 -0.108 0.000 0.990 185 V HN 0.106 nan 8.190 nan 0.000 0.430 186 I N 4.644 125.187 120.570 -0.045 0.000 2.582 186 I HA 0.574 4.744 4.170 0.000 0.000 0.292 186 I C -0.816 175.274 176.117 -0.045 0.000 1.066 186 I CA -0.913 60.376 61.300 -0.017 0.000 1.053 186 I CB 2.485 40.473 38.000 -0.019 0.000 1.241 186 I HN 0.254 nan 8.210 nan 0.000 0.421 187 V N 6.672 126.576 119.914 -0.016 0.000 2.495 187 V HA 0.492 4.613 4.120 0.000 0.000 0.298 187 V C -0.230 175.846 176.094 -0.030 0.000 1.031 187 V CA -0.473 61.778 62.300 -0.083 0.000 0.871 187 V CB 2.157 33.876 31.823 -0.172 0.000 0.988 187 V HN 0.461 nan 8.190 nan 0.000 0.432 188 I N 3.591 124.156 120.570 -0.008 0.000 2.382 188 I HA 0.330 4.500 4.170 0.000 0.000 0.285 188 I C -0.570 175.603 176.117 0.094 0.000 1.007 188 I CA -0.355 61.004 61.300 0.097 0.000 1.142 188 I CB 1.587 39.691 38.000 0.173 0.000 1.289 188 I HN 0.510 nan 8.210 nan 0.000 0.453 189 D N 5.862 126.340 120.400 0.130 0.000 2.365 189 D HA 0.171 4.812 4.640 0.000 0.000 0.237 189 D C -0.160 176.271 176.300 0.218 0.000 1.190 189 D CA 0.762 54.863 54.000 0.169 0.000 0.867 189 D CB 0.801 41.760 40.800 0.266 0.000 1.050 189 D HN 0.553 nan 8.370 nan 0.000 0.491 190 S N 3.102 118.890 115.700 0.147 0.000 2.911 190 S HA -0.202 4.268 4.470 0.000 0.000 0.837 190 S C 0.101 174.774 174.600 0.122 0.000 0.825 190 S CA -0.445 57.822 58.200 0.111 0.000 1.489 190 S CB -0.776 62.471 63.200 0.078 0.000 1.063 190 S HN 0.474 nan 8.310 nan 0.000 0.469 191 L N 6.025 127.313 121.223 0.109 0.000 2.667 191 L HA 0.390 4.730 4.340 0.000 0.000 0.232 191 L C 1.936 178.872 176.870 0.110 0.000 1.138 191 L CA 1.189 56.106 54.840 0.129 0.000 0.921 191 L CB -0.297 41.838 42.059 0.126 0.000 1.180 191 L HN 0.773 nan 8.230 nan 0.000 0.487 192 K N -0.409 120.032 120.400 0.068 0.000 2.044 192 K HA -0.236 4.085 4.320 0.000 0.000 0.210 192 K C 1.238 177.857 176.600 0.032 0.000 1.049 192 K CA 2.103 58.411 56.287 0.035 0.000 0.927 192 K CB -0.072 32.426 32.500 -0.002 0.000 0.713 192 K HN 0.245 nan 8.250 nan 0.000 0.443 193 N N 0.491 119.195 118.700 0.007 0.000 2.515 193 N HA -0.074 4.666 4.740 0.000 0.000 0.185 193 N C 1.448 177.076 175.510 0.197 0.000 1.109 193 N CA 0.925 53.985 53.050 0.017 0.000 0.903 193 N CB 0.420 38.758 38.487 -0.247 0.000 0.969 193 N HN 0.362 nan 8.380 nan 0.000 0.450 194 V N -1.914 118.150 119.914 0.250 0.000 2.500 194 V HA 0.186 4.306 4.120 0.000 0.000 0.243 194 V C 1.101 177.293 176.094 0.163 0.000 1.039 194 V CA 0.554 63.019 62.300 0.273 0.000 1.053 194 V CB -0.116 31.899 31.823 0.320 0.000 0.695 194 V HN -0.046 nan 8.190 nan 0.000 0.463 208 S N 4.219 119.879 115.700 -0.067 0.000 2.600 208 S HA 0.390 4.861 4.470 0.000 0.000 0.265 208 S C 0.950 175.517 174.600 -0.055 0.000 1.325 208 S CA -0.443 57.693 58.200 -0.107 0.000 1.002 208 S CB 1.460 64.520 63.200 -0.234 0.000 0.921 208 S HN 0.725 nan 8.310 nan 0.000 0.554 209 R N 0.969 121.448 120.500 -0.034 0.000 2.066 209 R HA -0.021 4.319 4.340 0.000 0.000 0.232 209 R C 2.606 178.957 176.300 0.085 0.000 1.131 209 R CA 1.364 57.496 56.100 0.054 0.000 0.955 209 R CB -1.207 29.118 30.300 0.040 0.000 0.851 209 R HN 0.868 nan 8.270 nan 0.000 0.432 210 G N 0.782 109.571 108.800 -0.019 0.000 2.440 210 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 210 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 210 G C 1.554 176.493 174.900 0.065 0.000 1.154 210 G CA 0.885 46.023 45.100 0.062 0.000 0.767 210 G HN 0.421 nan 8.290 nan 0.000 0.552 211 A N 0.358 122.983 122.820 -0.325 0.000 1.877 211 A HA 0.042 4.363 4.320 0.000 0.000 0.216 211 A C 2.195 179.866 177.584 0.145 0.000 1.186 211 A CA 1.642 53.634 52.037 -0.075 0.000 0.620 211 A CB -0.589 18.292 19.000 -0.199 0.000 0.822 211 A HN 0.404 nan 8.150 nan 0.000 0.443 212 F N 1.284 121.235 119.950 0.002 0.000 2.171 212 F HA -0.161 4.367 4.527 0.000 0.000 0.300 212 F C 1.723 177.562 175.800 0.064 0.000 1.090 212 F CA 1.918 59.938 58.000 0.034 0.000 1.293 212 F CB -0.169 38.838 39.000 0.011 0.000 1.013 212 F HN 0.240 nan 8.300 nan 0.000 0.486 213 D N 0.344 120.794 120.400 0.084 0.000 2.144 213 D HA -0.179 4.462 4.640 0.000 0.000 0.199 213 D C 2.288 178.571 176.300 -0.027 0.000 0.984 213 D CA 1.161 55.173 54.000 0.020 0.000 0.834 213 D CB -0.563 40.307 40.800 0.117 0.000 0.955 213 D HN 0.306 nan 8.370 nan 0.000 0.465 214 L N 0.756 122.020 121.223 0.068 0.000 1.994 214 L HA -0.150 4.190 4.340 0.000 0.000 0.208 214 L C 2.160 179.024 176.870 -0.011 0.000 1.071 214 L CA 1.266 56.148 54.840 0.071 0.000 0.745 214 L CB -0.602 41.596 42.059 0.232 0.000 0.892 214 L HN 0.010 nan 8.230 nan 0.000 0.431 215 L N -0.834 120.357 121.223 -0.053 0.000 2.043 215 L HA -0.224 4.117 4.340 0.000 0.000 0.212 215 L C 2.548 179.329 176.870 -0.147 0.000 1.075 215 L CA 1.992 56.777 54.840 -0.092 0.000 0.752 215 L CB -1.570 40.406 42.059 -0.140 0.000 0.891 215 L HN 0.358 nan 8.230 nan 0.000 0.432 216 S N -0.382 115.162 115.700 -0.259 0.000 2.383 216 S HA -0.115 4.355 4.470 0.000 0.000 0.227 216 S C 1.362 175.906 174.600 -0.094 0.000 1.026 216 S CA 1.219 59.289 58.200 -0.216 0.000 0.981 216 S CB -0.044 62.965 63.200 -0.318 0.000 0.818 216 S HN 0.497 nan 8.310 nan 0.000 0.472 217 D N 0.792 121.150 120.400 -0.069 0.000 2.324 217 D HA 0.197 4.837 4.640 0.000 0.000 0.212 217 D C 1.770 178.056 176.300 -0.024 0.000 0.984 217 D CA 0.032 54.013 54.000 -0.031 0.000 0.885 217 D CB -0.391 40.389 40.800 -0.033 0.000 0.996 217 D HN 0.259 nan 8.370 nan 0.000 0.505 218 I N 1.741 122.290 120.570 -0.035 0.000 2.118 218 I HA -0.260 3.910 4.170 0.000 0.000 0.241 218 I C 2.280 178.400 176.117 0.006 0.000 1.070 218 I CA 1.909 63.191 61.300 -0.029 0.000 1.327 218 I CB -0.249 37.732 38.000 -0.032 0.000 1.034 218 I HN 0.039 nan 8.210 nan 0.000 0.405 219 G N -0.175 108.627 108.800 0.004 0.000 2.476 219 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 219 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 219 G C 1.700 176.622 174.900 0.035 0.000 1.164 219 G CA 0.923 46.030 45.100 0.012 0.000 0.768 219 G HN 0.601 nan 8.290 nan 0.000 0.560 220 A N 0.259 123.108 122.820 0.049 0.000 1.930 220 A HA 0.109 4.429 4.320 0.000 0.000 0.217 220 A C 2.484 180.175 177.584 0.179 0.000 1.175 220 A CA 1.747 53.838 52.037 0.089 0.000 0.627 220 A CB -0.322 18.732 19.000 0.090 0.000 0.815 220 A HN 0.395 nan 8.150 nan 0.000 0.443 221 M N -0.465 119.245 119.600 0.184 0.000 2.086 221 M HA -0.163 4.317 4.480 0.000 0.000 0.261 221 M C 2.540 179.117 176.300 0.462 0.000 1.067 221 M CA 1.594 57.108 55.300 0.357 0.000 1.116 221 M CB -0.402 32.223 32.600 0.042 0.000 1.348 221 M HN 0.476 nan 8.290 nan 0.000 0.407 222 A N 0.253 123.206 122.820 0.222 0.000 1.873 222 A HA -0.022 4.298 4.320 0.000 0.000 0.215 222 A C 2.374 180.025 177.584 0.111 0.000 1.186 222 A CA 1.817 53.956 52.037 0.171 0.000 0.616 222 A CB -1.034 18.012 19.000 0.077 0.000 0.823 222 A HN 0.487 nan 8.150 nan 0.000 0.442 223 A N -0.394 122.456 122.820 0.051 0.000 1.908 223 A HA -0.112 4.208 4.320 0.000 0.000 0.218 223 A C 2.447 179.973 177.584 -0.096 0.000 1.181 223 A CA 2.233 54.231 52.037 -0.064 0.000 0.627 223 A CB -0.914 18.044 19.000 -0.070 0.000 0.818 223 A HN 0.462 nan 8.150 nan 0.000 0.445 224 S N -0.829 114.908 115.700 0.062 0.000 2.368 224 S HA -0.146 4.324 4.470 0.000 0.000 0.225 224 S C 2.095 176.740 174.600 0.075 0.000 1.030 224 S CA 1.588 59.845 58.200 0.094 0.000 0.999 224 S CB -0.295 62.985 63.200 0.133 0.000 0.844 224 S HN 0.630 nan 8.310 nan 0.000 0.459 225 R N 1.131 121.650 120.500 0.031 0.000 2.115 225 R HA 0.046 4.387 4.340 0.000 0.000 0.230 225 R C 1.329 177.792 176.300 0.271 0.000 1.111 225 R CA 1.422 57.526 56.100 0.006 0.000 0.976 225 R CB -0.667 29.744 30.300 0.186 0.000 0.870 225 R HN 0.435 nan 8.270 nan 0.000 0.445 226 G N -1.113 107.797 108.800 0.182 0.000 2.131 226 G HA2 -0.252 3.708 3.960 0.000 0.000 0.223 226 G HA3 -0.252 3.708 3.960 0.000 0.000 0.223 226 G C 0.229 175.255 174.900 0.210 0.000 0.990 226 G CA 0.137 45.334 45.100 0.162 0.000 0.671 226 G HN 0.613 nan 8.290 nan 0.000 0.521 227 C N -1.080 118.324 119.300 0.174 0.000 2.407 227 C HA 0.928 5.388 4.460 0.000 0.000 0.366 227 C C 0.659 175.645 174.990 -0.007 0.000 1.213 227 C CA -0.948 58.086 59.018 0.027 0.000 2.011 227 C CB 1.820 29.611 27.740 0.086 0.000 2.306 227 C HN 1.070 nan 8.230 nan 0.000 0.527 228 V N 1.608 121.487 119.914 -0.058 0.000 2.540 228 V HA 0.693 4.813 4.120 0.000 0.000 0.302 228 V C -0.740 175.324 176.094 -0.051 0.000 1.035 228 V CA -0.255 62.018 62.300 -0.046 0.000 0.873 228 V CB 1.837 33.625 31.823 -0.058 0.000 0.992 228 V HN 0.902 nan 8.190 nan 0.000 0.428 229 V N 8.322 128.214 119.914 -0.035 0.000 2.334 229 V HA 0.475 4.595 4.120 0.000 0.000 0.281 229 V C -0.004 176.060 176.094 -0.050 0.000 1.016 229 V CA -0.337 61.940 62.300 -0.039 0.000 0.832 229 V CB 1.367 33.177 31.823 -0.022 0.000 0.999 229 V HN 0.725 nan 8.190 nan 0.000 0.439 230 I N 4.930 125.449 120.570 -0.084 0.000 2.287 230 I HA 0.592 4.762 4.170 0.000 0.000 0.290 230 I C 0.584 176.648 176.117 -0.088 0.000 1.069 230 I CA -0.066 61.168 61.300 -0.110 0.000 1.237 230 I CB 1.021 38.905 38.000 -0.193 0.000 1.418 230 I HN 0.622 nan 8.210 nan 0.000 0.481 231 A N 4.601 127.395 122.820 -0.043 0.000 2.304 231 A HA 0.579 4.900 4.320 0.000 0.000 0.323 231 A C 0.018 177.599 177.584 -0.005 0.000 1.195 231 A CA -0.467 51.569 52.037 -0.002 0.000 0.826 231 A CB 1.336 20.365 19.000 0.048 0.000 1.184 231 A HN 0.584 nan 8.150 nan 0.000 0.496 232 S N 1.279 116.984 115.700 0.008 0.000 2.523 232 S HA 0.480 4.951 4.470 0.000 0.000 0.275 232 S C -0.662 173.968 174.600 0.051 0.000 1.281 232 S CA -0.217 57.995 58.200 0.020 0.000 1.050 232 S CB 0.304 63.523 63.200 0.033 0.000 0.937 232 S HN 1.143 nan 8.310 nan 0.000 0.492 233 L N 5.515 126.772 121.223 0.057 0.000 2.489 233 L HA 0.517 4.857 4.340 0.000 0.000 0.257 233 L C -0.886 176.025 176.870 0.068 0.000 1.215 233 L CA -0.202 54.676 54.840 0.063 0.000 0.915 233 L CB 0.792 42.888 42.059 0.062 0.000 1.146 233 L HN 0.712 nan 8.230 nan 0.000 0.494 234 N N 4.852 123.590 118.700 0.064 0.000 2.430 234 N HA 0.388 5.128 4.740 0.000 0.000 0.265 234 N C -2.343 173.195 175.510 0.046 0.000 1.100 234 N CA -1.364 51.723 53.050 0.063 0.000 0.961 234 N CB 1.062 39.583 38.487 0.057 0.000 1.075 234 N HN 0.330 nan 8.380 nan 0.000 0.478 235 P HA -0.009 nan 4.420 nan 0.000 0.263 235 P C 0.462 177.776 177.300 0.024 0.000 1.276 235 P CA 0.051 63.171 63.100 0.034 0.000 0.986 235 P CB 0.628 32.347 31.700 0.032 0.000 1.105 236 T N 1.671 116.237 114.554 0.019 0.000 2.929 236 T HA -0.058 4.292 4.350 0.000 0.000 0.271 236 T C 1.022 175.727 174.700 0.008 0.000 1.085 236 T CA 0.962 63.067 62.100 0.009 0.000 1.125 236 T CB -0.149 68.721 68.868 0.003 0.000 0.874 236 T HN 0.351 nan 8.240 nan 0.000 0.494 237 S N 1.357 117.064 115.700 0.013 0.000 2.731 237 S HA 0.073 4.543 4.470 0.000 0.000 0.249 237 S C 0.725 175.330 174.600 0.008 0.000 1.390 237 S CA -0.441 57.765 58.200 0.011 0.000 0.964 237 S CB -0.125 63.084 63.200 0.015 0.000 0.965 237 S HN 0.700 nan 8.310 nan 0.000 0.579 238 N N 0.607 119.311 118.700 0.007 0.000 2.178 238 N HA -0.054 4.687 4.740 0.000 0.000 0.222 238 N C -0.182 175.331 175.510 0.004 0.000 1.350 238 N CA 0.074 53.127 53.050 0.004 0.000 0.874 238 N CB 0.058 38.547 38.487 0.003 0.000 1.086 238 N HN 0.570 nan 8.380 nan 0.000 0.452 239 D N -1.019 119.382 120.400 0.002 0.000 2.501 239 D HA 0.142 4.783 4.640 0.000 0.000 0.226 239 D C -0.778 175.521 176.300 -0.001 0.000 1.198 239 D CA -0.100 53.900 54.000 0.000 0.000 0.830 239 D CB 0.064 40.862 40.800 -0.002 0.000 1.014 239 D HN 0.335 nan 8.370 nan 0.000 0.496 240 D N -0.546 119.855 120.400 0.001 0.000 2.530 240 D HA 0.181 4.822 4.640 0.000 0.000 0.282 240 D C 0.426 176.727 176.300 0.001 0.000 1.204 240 D CA -0.348 53.652 54.000 0.000 0.000 1.093 240 D CB 0.891 41.692 40.800 0.001 0.000 1.154 240 D HN -0.312 nan 8.370 nan 0.000 0.593 241 K N 0.068 120.469 120.400 0.001 0.000 2.706 241 K HA 0.170 4.490 4.320 0.000 0.000 0.217 241 K C 0.794 177.398 176.600 0.006 0.000 1.019 241 K CA 0.147 56.436 56.287 0.003 0.000 1.181 241 K CB -0.452 32.049 32.500 0.002 0.000 0.940 241 K HN 0.267 nan 8.250 nan 0.000 0.491 242 I N -0.551 120.023 120.570 0.008 0.000 2.876 242 I HA -0.160 4.010 4.170 0.000 0.000 0.264 242 I C 1.794 177.920 176.117 0.015 0.000 1.204 242 I CA 0.505 61.812 61.300 0.011 0.000 1.485 242 I CB -0.216 37.791 38.000 0.011 0.000 1.103 242 I HN 0.083 nan 8.210 nan 0.000 0.446 243 V N -1.139 118.783 119.914 0.013 0.000 2.515 243 V HA -0.181 3.939 4.120 0.000 0.000 0.250 243 V C 2.324 178.428 176.094 0.017 0.000 1.058 243 V CA 1.779 64.089 62.300 0.017 0.000 1.064 243 V CB -0.790 31.041 31.823 0.013 0.000 0.675 243 V HN 0.339 nan 8.190 nan 0.000 0.461 244 E N 0.904 121.111 120.200 0.012 0.000 2.110 244 E HA -0.138 4.212 4.350 0.000 0.000 0.193 244 E C 1.772 178.382 176.600 0.016 0.000 0.988 244 E CA 1.539 57.946 56.400 0.012 0.000 0.804 244 E CB -0.496 29.209 29.700 0.008 0.000 0.745 244 E HN 0.587 nan 8.360 nan 0.000 0.458 245 L N -0.648 120.586 121.223 0.018 0.000 2.156 245 L HA -0.081 4.260 4.340 0.000 0.000 0.208 245 L C 2.344 179.230 176.870 0.027 0.000 1.095 245 L CA 0.829 55.682 54.840 0.022 0.000 0.770 245 L CB -0.569 41.503 42.059 0.022 0.000 0.914 245 L HN 0.067 nan 8.230 nan 0.000 0.439 246 V N -0.403 119.529 119.914 0.029 0.000 2.307 246 V HA -0.274 3.846 4.120 0.000 0.000 0.245 246 V C 2.532 178.647 176.094 0.034 0.000 1.045 246 V CA 1.676 63.997 62.300 0.035 0.000 1.024 246 V CB -0.523 31.321 31.823 0.036 0.000 0.651 246 V HN 0.467 nan 8.190 nan 0.000 0.449 247 K N -0.193 120.225 120.400 0.030 0.000 2.211 247 K HA -0.251 4.069 4.320 0.000 0.000 0.204 247 K C 2.010 178.624 176.600 0.023 0.000 1.047 247 K CA 1.693 57.997 56.287 0.028 0.000 0.935 247 K CB 0.044 32.558 32.500 0.023 0.000 0.728 247 K HN 0.407 nan 8.250 nan 0.000 0.452 248 E N 0.206 120.420 120.200 0.023 0.000 2.033 248 E HA -0.015 4.335 4.350 0.000 0.000 0.189 248 E C 1.674 178.289 176.600 0.024 0.000 0.979 248 E CA 1.312 57.725 56.400 0.021 0.000 0.802 248 E CB -0.176 29.537 29.700 0.021 0.000 0.763 248 E HN 0.388 nan 8.360 nan 0.000 0.449 249 A N -0.145 122.693 122.820 0.031 0.000 2.178 249 A HA -0.110 4.210 4.320 0.000 0.000 0.218 249 A C 2.131 179.733 177.584 0.029 0.000 1.157 249 A CA 1.581 53.640 52.037 0.036 0.000 0.689 249 A CB -0.292 18.736 19.000 0.047 0.000 0.787 249 A HN 0.155 nan 8.150 nan 0.000 0.465 250 S N -0.792 114.924 115.700 0.027 0.000 2.427 250 S HA -0.003 4.468 4.470 0.000 0.000 0.224 250 S C 1.971 176.579 174.600 0.014 0.000 1.047 250 S CA 0.473 58.688 58.200 0.024 0.000 0.953 250 S CB -0.158 63.060 63.200 0.030 0.000 0.824 250 S HN 0.655 nan 8.310 nan 0.000 0.502 251 R N 1.136 121.643 120.500 0.012 0.000 2.152 251 R HA -0.005 4.335 4.340 0.000 0.000 0.232 251 R C 2.517 178.817 176.300 0.000 0.000 1.117 251 R CA 1.267 57.368 56.100 0.003 0.000 0.981 251 R CB -0.398 29.903 30.300 0.002 0.000 0.870 251 R HN 0.321 nan 8.270 nan 0.000 0.451 252 S N 1.020 116.724 115.700 0.007 0.000 2.371 252 S HA -0.076 4.394 4.470 0.000 0.000 0.224 252 S C 1.282 175.882 174.600 -0.000 0.000 1.029 252 S CA 1.225 59.429 58.200 0.007 0.000 0.978 252 S CB 0.007 63.217 63.200 0.016 0.000 0.833 252 S HN 0.275 nan 8.310 nan 0.000 0.466 253 N N 0.809 119.508 118.700 -0.002 0.000 2.280 253 N HA 0.313 5.053 4.740 0.000 0.000 0.192 253 N C -0.532 174.972 175.510 -0.009 0.000 1.109 253 N CA 0.014 53.056 53.050 -0.012 0.000 0.855 253 N CB 0.664 39.140 38.487 -0.019 0.000 0.974 253 N HN 0.167 nan 8.380 nan 0.000 0.482 254 S N -1.409 114.286 115.700 -0.007 0.000 2.638 254 S HA 0.354 4.824 4.470 0.000 0.000 0.298 254 S C 0.990 175.577 174.600 -0.021 0.000 1.111 254 S CA -0.594 57.600 58.200 -0.010 0.000 1.027 254 S CB 1.949 65.146 63.200 -0.005 0.000 1.064 254 S HN 0.073 nan 8.310 nan 0.000 0.525 255 T N 1.353 115.891 114.554 -0.026 0.000 3.010 255 T HA 0.198 4.549 4.350 0.000 0.000 0.252 255 T C 0.315 174.984 174.700 -0.052 0.000 1.047 255 T CA 0.480 62.553 62.100 -0.045 0.000 1.140 255 T CB 0.155 68.997 68.868 -0.044 0.000 0.885 255 T HN 0.455 nan 8.240 nan 0.000 0.464 256 S N 0.248 115.931 115.700 -0.029 0.000 2.549 256 S HA 0.681 5.151 4.470 0.000 0.000 0.280 256 S C -1.488 173.106 174.600 -0.010 0.000 1.109 256 S CA -0.745 57.441 58.200 -0.023 0.000 0.905 256 S CB 2.178 65.385 63.200 0.011 0.000 1.081 256 S HN 0.174 nan 8.310 nan 0.000 0.477 257 L N 2.439 123.654 121.223 -0.013 0.000 2.362 257 L HA 0.754 5.094 4.340 0.000 0.000 0.271 257 L C -1.562 175.314 176.870 0.009 0.000 1.002 257 L CA -0.747 54.094 54.840 0.002 0.000 0.818 257 L CB 1.896 43.956 42.059 0.002 0.000 1.298 257 L HN 0.464 nan 8.230 nan 0.000 0.420 258 V N 5.261 125.197 119.914 0.036 0.000 2.447 258 V HA 0.461 4.582 4.120 0.000 0.000 0.292 258 V C -0.253 175.959 176.094 0.197 0.000 1.021 258 V CA -0.473 61.872 62.300 0.076 0.000 0.850 258 V CB 1.775 33.597 31.823 -0.002 0.000 1.005 258 V HN 0.591 nan 8.190 nan 0.000 0.426 259 I N 1.929 122.644 120.570 0.242 0.000 2.689 259 I HA 0.830 5.000 4.170 0.000 0.000 0.299 259 I C 0.371 176.603 176.117 0.192 0.000 1.059 259 I CA -0.598 60.851 61.300 0.248 0.000 1.055 259 I CB 2.500 40.555 38.000 0.093 0.000 1.243 259 I HN 0.563 nan 8.210 nan 0.000 0.425 260 S N 2.885 118.530 115.700 -0.091 0.000 2.593 260 S HA 0.529 4.999 4.470 0.000 0.000 0.269 260 S C 0.316 174.710 174.600 -0.342 0.000 1.334 260 S CA 0.042 57.846 58.200 -0.660 0.000 1.015 260 S CB 1.095 63.771 63.200 -0.874 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.762 112.565 114.554 -0.378 0.000 2.762 261 T HA 0.467 4.817 4.350 0.000 0.000 0.272 261 T C 0.048 174.639 174.700 -0.182 0.000 0.982 261 T CA -0.672 61.305 62.100 -0.206 0.000 1.013 261 T CB 0.431 69.210 68.868 -0.147 0.000 1.309 261 T HN 0.384 nan 8.240 nan 0.000 0.572 262 D N 0.247 120.578 120.400 -0.115 0.000 2.144 262 D HA 0.035 4.675 4.640 0.000 0.000 0.200 262 D C 0.826 177.074 176.300 -0.087 0.000 0.978 262 D CA 0.768 54.716 54.000 -0.086 0.000 0.833 262 D CB -0.575 40.192 40.800 -0.056 0.000 0.961 262 D HN 0.347 nan 8.370 nan 0.000 0.470 263 V N 2.545 122.407 119.914 -0.086 0.000 2.555 263 V HA 0.025 4.145 4.120 0.000 0.000 0.286 263 V C 0.185 176.221 176.094 -0.096 0.000 1.044 263 V CA -0.545 61.715 62.300 -0.067 0.000 1.026 263 V CB 0.993 32.792 31.823 -0.040 0.000 0.981 263 V HN -0.038 nan 8.190 nan 0.000 0.480 264 D N 3.625 123.991 120.400 -0.057 0.000 2.455 264 D HA 0.375 5.015 4.640 0.000 0.000 0.241 264 D C 1.222 177.510 176.300 -0.019 0.000 1.138 264 D CA 1.650 55.623 54.000 -0.045 0.000 0.877 264 D CB 1.026 41.831 40.800 0.009 0.000 1.187 264 D HN 0.930 nan 8.370 nan 0.000 0.451 265 G N 2.245 111.029 108.800 -0.027 0.000 2.205 265 G HA2 -0.317 3.644 3.960 0.000 0.000 0.261 265 G HA3 -0.317 3.644 3.960 0.000 0.000 0.261 265 G C 0.406 175.345 174.900 0.065 0.000 0.980 265 G CA 0.451 45.590 45.100 0.066 0.000 0.632 265 G HN 0.588 nan 8.290 nan 0.000 0.533 266 E N -0.346 119.787 120.200 -0.112 0.000 2.216 266 E HA 0.561 4.911 4.350 0.000 0.000 0.279 266 E C -0.636 175.804 176.600 -0.268 0.000 0.997 266 E CA -1.061 55.305 56.400 -0.057 0.000 0.817 266 E CB 0.685 30.361 29.700 -0.039 0.000 1.096 266 E HN 0.293 nan 8.360 nan 0.000 0.393 267 W N 1.775 123.062 121.300 -0.022 0.000 2.950 267 W HA 0.362 5.022 4.660 0.000 0.000 0.340 267 W C -0.463 176.015 176.519 -0.067 0.000 1.139 267 W CA -0.631 56.691 57.345 -0.039 0.000 1.188 267 W CB 1.532 30.968 29.460 -0.042 0.000 1.426 267 W HN 0.392 nan 8.180 nan 0.000 0.531 268 Q N 0.954 120.844 119.800 0.150 0.000 2.312 268 Q HA 0.646 4.986 4.340 0.000 0.000 0.263 268 Q C -1.271 174.700 176.000 -0.047 0.000 0.995 268 Q CA -0.698 55.107 55.803 0.003 0.000 0.853 268 Q CB 2.180 30.911 28.738 -0.012 0.000 1.300 268 Q HN 0.346 nan 8.270 nan 0.000 0.448 269 V N 4.802 124.571 119.914 -0.241 0.000 2.334 269 V HA 0.324 4.444 4.120 0.000 0.000 0.281 269 V C -0.980 174.980 176.094 -0.225 0.000 1.016 269 V CA -0.704 61.432 62.300 -0.273 0.000 0.832 269 V CB 1.084 32.584 31.823 -0.539 0.000 0.999 269 V HN 0.593 nan 8.190 nan 0.000 0.439 270 L N 4.978 126.138 121.223 -0.106 0.000 2.276 270 L HA 0.586 4.926 4.340 0.000 0.000 0.286 270 L C 0.468 177.293 176.870 -0.074 0.000 1.024 270 L CA 0.374 55.167 54.840 -0.078 0.000 0.826 270 L CB 1.558 43.589 42.059 -0.048 0.000 1.211 270 L HN 0.589 nan 8.230 nan 0.000 0.422 271 T N 3.018 117.516 114.554 -0.094 0.000 2.823 271 T HA 0.505 4.855 4.350 0.000 0.000 0.279 271 T C 0.164 174.744 174.700 -0.199 0.000 0.998 271 T CA -0.717 61.302 62.100 -0.135 0.000 0.994 271 T CB 1.195 69.969 68.868 -0.158 0.000 0.960 271 T HN 0.324 nan 8.240 nan 0.000 0.448 272 R N 1.936 122.315 120.500 -0.202 0.000 2.196 272 R HA 0.270 4.610 4.340 0.000 0.000 0.340 272 R C 1.440 177.514 176.300 -0.377 0.000 1.043 272 R CA -0.254 55.715 56.100 -0.219 0.000 0.883 272 R CB 0.479 30.696 30.300 -0.139 0.000 1.078 272 R HN 0.806 nan 8.270 nan 0.000 0.462 273 T N -0.801 113.442 114.554 -0.518 0.000 3.148 273 T HA 0.214 4.564 4.350 0.000 0.000 0.253 273 T C 0.868 175.284 174.700 -0.474 0.000 1.134 273 T CA 0.268 61.844 62.100 -0.873 0.000 1.051 273 T CB 0.336 68.585 68.868 -1.032 0.000 0.959 273 T HN 0.691 nan 8.240 nan 0.000 0.525 274 G N 0.474 109.113 108.800 -0.267 0.000 2.350 274 G HA2 0.207 4.167 3.960 0.000 0.000 0.304 274 G HA3 0.207 4.167 3.960 0.000 0.000 0.304 274 G C -1.514 173.336 174.900 -0.084 0.000 1.421 274 G CA -0.962 44.047 45.100 -0.152 0.000 0.934 274 G HN 0.315 nan 8.290 nan 0.000 0.632 275 E N 0.150 120.321 120.200 -0.049 0.000 2.606 275 E HA 0.340 4.690 4.350 0.000 0.000 0.248 275 E C 1.551 178.153 176.600 0.004 0.000 1.005 275 E CA 1.424 57.816 56.400 -0.013 0.000 0.946 275 E CB -0.302 29.400 29.700 0.004 0.000 0.928 275 E HN 2.252 nan 8.360 nan 0.000 0.494 276 G N 3.978 112.788 108.800 0.016 0.000 2.205 276 G HA2 -0.305 3.655 3.960 0.000 0.000 0.269 276 G HA3 -0.305 3.655 3.960 0.000 0.000 0.269 276 G C 0.357 175.276 174.900 0.032 0.000 0.977 276 G CA 0.644 45.767 45.100 0.038 0.000 0.652 276 G HN 0.474 nan 8.290 nan 0.000 0.539 277 L N -0.618 120.611 121.223 0.010 0.000 2.479 277 L HA 0.430 4.770 4.340 0.000 0.000 0.249 277 L C 1.203 178.078 176.870 0.008 0.000 1.178 277 L CA -0.778 54.081 54.840 0.031 0.000 0.811 277 L CB 0.396 42.467 42.059 0.019 0.000 1.187 277 L HN 0.240 nan 8.230 nan 0.000 0.480 278 Q N 0.428 120.251 119.800 0.038 0.000 2.352 278 Q HA 0.133 4.473 4.340 0.000 0.000 0.260 278 Q C -0.802 175.171 176.000 -0.046 0.000 0.976 278 Q CA -0.082 55.732 55.803 0.018 0.000 0.881 278 Q CB 0.773 29.550 28.738 0.065 0.000 1.235 278 Q HN 0.352 nan 8.270 nan 0.000 0.419 279 R N 3.207 123.681 120.500 -0.043 0.000 2.297 279 R HA 0.385 4.725 4.340 0.000 0.000 0.308 279 R C -0.585 175.684 176.300 -0.052 0.000 1.029 279 R CA -0.365 55.689 56.100 -0.076 0.000 0.929 279 R CB 0.658 30.924 30.300 -0.056 0.000 1.046 279 R HN 0.532 nan 8.270 nan 0.000 0.461 280 L N 0.988 122.165 121.223 -0.077 0.000 2.352 280 L HA 0.547 4.888 4.340 0.000 0.000 0.269 280 L C 0.421 177.286 176.870 -0.010 0.000 1.034 280 L CA -0.686 54.144 54.840 -0.016 0.000 0.806 280 L CB 1.975 44.042 42.059 0.012 0.000 1.244 280 L HN 0.550 nan 8.230 nan 0.000 0.447 281 T N 0.791 115.361 114.554 0.027 0.000 2.971 281 T HA 0.519 4.869 4.350 0.000 0.000 0.304 281 T C -1.214 173.510 174.700 0.040 0.000 1.038 281 T CA -0.516 61.577 62.100 -0.011 0.000 1.007 281 T CB 0.755 69.611 68.868 -0.019 0.000 1.055 281 T HN 0.849 nan 8.240 nan 0.000 0.451 282 H N 0.944 119.957 119.070 -0.095 0.000 3.008 282 H HA 0.626 5.183 4.556 0.000 0.000 0.354 282 H C -1.383 173.884 175.328 -0.102 0.000 1.252 282 H CA -0.655 55.308 56.048 -0.141 0.000 1.117 282 H CB 1.548 31.040 29.762 -0.450 0.000 1.857 282 H HN 0.536 nan 8.280 nan 0.000 0.547 283 T N 1.062 115.621 114.554 0.009 0.000 2.943 283 T HA 0.513 4.863 4.350 0.000 0.000 0.284 283 T C -0.882 173.890 174.700 0.119 0.000 1.015 283 T CA -0.578 61.535 62.100 0.022 0.000 1.042 283 T CB 0.735 69.644 68.868 0.067 0.000 1.055 283 T HN 0.318 nan 8.240 nan 0.000 0.500 284 L N 3.427 124.730 121.223 0.132 0.000 2.410 284 L HA 0.496 4.837 4.340 0.000 0.000 0.270 284 L C -0.908 176.080 176.870 0.196 0.000 0.983 284 L CA -0.526 54.428 54.840 0.189 0.000 0.822 284 L CB 2.147 44.317 42.059 0.184 0.000 1.285 284 L HN 0.502 nan 8.230 nan 0.000 0.409 285 Q N 2.263 122.166 119.800 0.172 0.000 2.316 285 Q HA 0.753 5.094 4.340 0.000 0.000 0.264 285 Q C -0.293 175.711 176.000 0.007 0.000 0.987 285 Q CA -0.450 55.455 55.803 0.170 0.000 0.852 285 Q CB 2.163 31.055 28.738 0.257 0.000 1.287 285 Q HN 0.728 nan 8.270 nan 0.000 0.448 286 T N -1.716 112.821 114.554 -0.027 0.000 2.883 286 T HA 0.872 5.223 4.350 0.000 0.000 0.296 286 T C -0.408 174.181 174.700 -0.185 0.000 1.117 286 T CA -0.730 61.206 62.100 -0.273 0.000 1.006 286 T CB 1.839 70.632 68.868 -0.126 0.000 1.191 286 T HN 0.552 nan 8.240 nan 0.000 0.508 287 S N 0.261 115.802 115.700 -0.264 0.000 2.570 287 S HA 0.675 5.145 4.470 0.000 0.000 0.270 287 S C -1.802 172.720 174.600 -0.129 0.000 1.149 287 S CA -0.983 57.196 58.200 -0.034 0.000 0.837 287 S CB 0.846 64.192 63.200 0.243 0.000 1.124 287 S HN 0.729 nan 8.310 nan 0.000 0.465 288 Y N 0.435 120.777 120.300 0.069 0.000 2.376 288 Y HA 0.733 5.284 4.550 0.000 0.000 0.325 288 Y C 1.210 177.135 175.900 0.042 0.000 1.199 288 Y CA 0.620 58.750 58.100 0.050 0.000 1.206 288 Y CB 1.755 40.244 38.460 0.048 0.000 1.229 288 Y HN 1.122 nan 8.280 nan 0.000 0.480 289 G N 0.279 109.205 108.800 0.211 0.000 3.234 289 G HA2 0.266 4.227 3.960 0.000 0.000 0.159 289 G HA3 0.266 4.227 3.960 0.000 0.000 0.159 289 G C -1.095 173.836 174.900 0.052 0.000 1.175 289 G CA -0.727 44.436 45.100 0.104 0.000 0.900 289 G HN 0.512 nan 8.290 nan 0.000 0.621 290 E N 0.034 120.211 120.200 -0.038 0.000 2.366 290 E HA 0.207 4.557 4.350 0.000 0.000 0.266 290 E C -0.236 176.270 176.600 -0.158 0.000 1.051 290 E CA -0.343 55.928 56.400 -0.215 0.000 0.884 290 E CB 0.150 29.627 29.700 -0.371 0.000 1.006 290 E HN 0.522 nan 8.360 nan 0.000 0.417 291 H N 1.979 121.071 119.070 0.036 0.000 2.713 291 H HA -0.170 4.386 4.556 0.000 0.000 0.311 291 H C 0.245 175.602 175.328 0.049 0.000 1.175 291 H CA 0.824 56.888 56.048 0.027 0.000 1.143 291 H CB -2.138 27.636 29.762 0.019 0.000 1.434 291 H HN 0.578 nan 8.280 nan 0.000 0.418 292 S N -2.816 112.969 115.700 0.141 0.000 3.445 292 S HA -0.186 4.284 4.470 0.000 0.000 0.319 292 S C 0.824 175.610 174.600 0.311 0.000 1.209 292 S CA 0.731 59.057 58.200 0.210 0.000 0.934 292 S CB -1.126 62.137 63.200 0.104 0.000 0.999 292 S HN 0.403 nan 8.310 nan 0.000 0.582 293 V N 1.892 121.932 119.914 0.211 0.000 2.470 293 V HA 0.274 4.394 4.120 0.000 0.000 0.276 293 V C 0.374 176.529 176.094 0.102 0.000 1.040 293 V CA -0.186 62.194 62.300 0.134 0.000 1.008 293 V CB 1.049 32.927 31.823 0.092 0.000 0.990 293 V HN 0.422 nan 8.190 nan 0.000 0.477 294 L N 6.043 127.267 121.223 0.001 0.000 2.350 294 L HA 0.570 4.910 4.340 0.000 0.000 0.275 294 L C 0.330 177.114 176.870 -0.143 0.000 1.099 294 L CA 0.863 55.590 54.840 -0.188 0.000 0.808 294 L CB 1.726 43.592 42.059 -0.321 0.000 1.149 294 L HN 0.709 nan 8.230 nan 0.000 0.442 295 T N 5.645 120.093 114.554 -0.175 0.000 2.824 295 T HA 0.548 4.899 4.350 0.000 0.000 0.282 295 T C -0.290 174.258 174.700 -0.253 0.000 0.993 295 T CA -0.236 61.786 62.100 -0.130 0.000 0.967 295 T CB 0.954 69.804 68.868 -0.030 0.000 0.960 295 T HN 0.385 nan 8.240 nan 0.000 0.441 296 I N 4.063 124.558 120.570 -0.125 0.000 2.304 296 I HA 0.219 4.389 4.170 0.000 0.000 0.291 296 I C 0.203 176.331 176.117 0.018 0.000 1.018 296 I CA -0.913 60.337 61.300 -0.084 0.000 1.260 296 I CB 0.543 38.609 38.000 0.110 0.000 1.390 296 I HN 0.525 nan 8.210 nan 0.000 0.475 297 H N 5.668 124.801 119.070 0.106 0.000 2.975 297 H HA 0.097 4.654 4.556 0.000 0.000 0.303 297 H C 0.750 176.093 175.328 0.025 0.000 1.023 297 H CA -0.037 56.050 56.048 0.064 0.000 1.473 297 H CB 0.663 30.456 29.762 0.052 0.000 1.498 297 H HN 0.598 nan 8.280 nan 0.000 0.549 298 T N 1.705 116.301 114.554 0.070 0.000 3.000 298 T HA -0.040 4.311 4.350 0.000 0.000 0.233 298 T C 1.308 175.975 174.700 -0.055 0.000 1.036 298 T CA 0.388 62.414 62.100 -0.123 0.000 1.333 298 T CB 0.150 68.857 68.868 -0.269 0.000 1.048 298 T HN 0.504 nan 8.240 nan 0.000 0.425 299 S N 0.000 115.670 115.700 -0.050 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 299 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517