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 3mvp_1_A DATA FIRST_RESID 14 DATA SEQUENCE KNIRKPKQER SIEKRNKILQ VAKDLFSDKT YFNVTTNEIA KKADVSVGTL DATA SEQUENCE YAYFASKEDI LTALLKRYND FFLTTIFADI NSQDSLDRFK KNPKEWLNVL DATA SEQUENCE INQLLAAEDK IFHAQIEXLA YAIPQAKALL EEHNNNLKNL TYKCLLYYSD DATA SEQUENCE QAANPSFKTL SLVVFDFISA LVDELLYHEH TQEEAHQIKK TGIDSLDLII DATA SEQUENCE KSYL 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.602 176.600 0.003 0.000 0.988 14 K CA 0.000 56.289 56.287 0.003 0.000 0.838 14 K CB 0.000 32.502 32.500 0.003 0.000 1.064 15 N N 1.857 120.558 118.700 0.003 0.000 2.968 15 N HA 0.454 5.185 4.740 -0.014 0.000 0.271 15 N C -0.185 175.327 175.510 0.003 0.000 1.174 15 N CA -0.075 52.976 53.050 0.003 0.000 1.096 15 N CB -0.305 38.184 38.487 0.003 0.000 1.403 15 N HN 0.626 nan 8.380 nan 0.000 0.522 16 I N -1.956 118.616 120.570 0.003 0.000 3.108 16 I HA 0.480 4.641 4.170 -0.014 0.000 0.312 16 I C -0.124 175.995 176.117 0.003 0.000 1.095 16 I CA -1.518 59.784 61.300 0.003 0.000 1.000 16 I CB 1.721 39.723 38.000 0.003 0.000 1.229 16 I HN 0.034 nan 8.210 nan 0.000 0.454 17 R N 2.355 122.857 120.500 0.003 0.000 2.399 17 R HA 0.542 4.874 4.340 -0.014 0.000 0.324 17 R C -0.621 175.681 176.300 0.003 0.000 1.030 17 R CA 0.368 56.469 56.100 0.003 0.000 0.984 17 R CB 0.042 30.343 30.300 0.002 0.000 0.961 17 R HN 0.878 nan 8.270 nan 0.000 0.433 18 K N 4.202 124.604 120.400 0.003 0.000 2.575 18 K HA 0.392 4.704 4.320 -0.014 0.000 0.279 18 K C -2.784 173.819 176.600 0.004 0.000 0.969 18 K CA -1.336 54.953 56.287 0.004 0.000 0.868 18 K CB 0.089 32.592 32.500 0.005 0.000 1.457 18 K HN 0.541 nan 8.250 nan 0.000 0.426 19 P HA 0.242 nan 4.420 nan 0.000 0.266 19 P C 1.128 178.432 177.300 0.006 0.000 1.195 19 P CA 0.411 63.514 63.100 0.005 0.000 0.768 19 P CB 0.951 32.654 31.700 0.004 0.000 0.838 20 K N 1.807 122.211 120.400 0.007 0.000 2.209 20 K HA -0.169 4.142 4.320 -0.014 0.000 0.204 20 K C 1.152 177.758 176.600 0.010 0.000 1.048 20 K CA 1.413 57.705 56.287 0.008 0.000 0.940 20 K CB -0.907 31.598 32.500 0.008 0.000 0.729 20 K HN 0.736 nan 8.250 nan 0.000 0.451 21 Q N 0.665 120.471 119.800 0.010 0.000 2.297 21 Q HA 0.378 4.710 4.340 -0.014 0.000 0.267 21 Q C 0.109 176.117 176.000 0.014 0.000 1.006 21 Q CA 0.245 56.055 55.803 0.012 0.000 0.896 21 Q CB 0.533 29.277 28.738 0.010 0.000 1.186 21 Q HN 0.599 nan 8.270 nan 0.000 0.392 22 E N 2.765 122.976 120.200 0.019 0.000 2.404 22 E HA -0.031 4.311 4.350 -0.014 0.000 0.261 22 E C 0.454 177.071 176.600 0.028 0.000 1.074 22 E CA -0.041 56.373 56.400 0.023 0.000 0.917 22 E CB 0.402 30.119 29.700 0.028 0.000 0.965 22 E HN 0.804 nan 8.360 nan 0.000 0.433 23 R N 0.632 121.150 120.500 0.031 0.000 2.105 23 R HA -0.151 4.181 4.340 -0.014 0.000 0.239 23 R C 2.553 178.891 176.300 0.064 0.000 1.135 23 R CA 2.514 58.636 56.100 0.037 0.000 0.967 23 R CB -0.828 29.493 30.300 0.035 0.000 0.861 23 R HN 0.737 nan 8.270 nan 0.000 0.442 24 S N -0.211 115.545 115.700 0.093 0.000 2.382 24 S HA -0.107 4.355 4.470 -0.014 0.000 0.228 24 S C 1.904 176.597 174.600 0.154 0.000 1.027 24 S CA 1.177 59.490 58.200 0.190 0.000 0.991 24 S CB -0.348 62.948 63.200 0.160 0.000 0.823 24 S HN 0.198 nan 8.310 nan 0.000 0.469 25 I N 2.336 122.952 120.570 0.076 0.000 2.286 25 I HA -0.025 4.137 4.170 -0.014 0.000 0.245 25 I C 2.746 178.855 176.117 -0.013 0.000 1.104 25 I CA 0.940 62.261 61.300 0.034 0.000 1.397 25 I CB -1.644 36.376 38.000 0.032 0.000 1.072 25 I HN 0.419 nan 8.210 nan 0.000 0.417 26 E N 0.931 121.125 120.200 -0.009 0.000 2.070 26 E HA -0.257 4.085 4.350 -0.014 0.000 0.197 26 E C 2.187 178.745 176.600 -0.071 0.000 1.004 26 E CA 1.508 57.890 56.400 -0.029 0.000 0.805 26 E CB -0.005 29.688 29.700 -0.013 0.000 0.744 26 E HN 0.461 nan 8.360 nan 0.000 0.451 27 K N 0.171 120.519 120.400 -0.087 0.000 2.057 27 K HA -0.135 4.177 4.320 -0.014 0.000 0.206 27 K C 2.282 178.658 176.600 -0.374 0.000 1.050 27 K CA 0.786 56.968 56.287 -0.175 0.000 0.935 27 K CB -0.127 32.313 32.500 -0.099 0.000 0.715 27 K HN -0.025 nan 8.250 nan 0.000 0.439 28 R N 1.161 121.361 120.500 -0.501 0.000 2.083 28 R HA -0.141 4.191 4.340 -0.014 0.000 0.237 28 R C 1.837 178.052 176.300 -0.143 0.000 1.137 28 R CA 1.691 57.507 56.100 -0.473 0.000 0.951 28 R CB -0.069 30.070 30.300 -0.269 0.000 0.851 28 R HN 0.151 nan 8.270 nan 0.000 0.434 29 N N 0.723 119.364 118.700 -0.098 0.000 2.166 29 N HA -0.179 4.553 4.740 -0.014 0.000 0.186 29 N C 1.533 176.990 175.510 -0.089 0.000 1.019 29 N CA 1.191 54.203 53.050 -0.062 0.000 0.856 29 N CB -0.222 38.239 38.487 -0.044 0.000 0.993 29 N HN 0.108 nan 8.380 nan 0.000 0.426 30 K N 1.393 121.730 120.400 -0.105 0.000 2.057 30 K HA 0.075 4.387 4.320 -0.014 0.000 0.207 30 K C 1.893 178.416 176.600 -0.127 0.000 1.049 30 K CA 0.835 57.058 56.287 -0.106 0.000 0.931 30 K CB -0.504 31.940 32.500 -0.094 0.000 0.714 30 K HN 0.143 nan 8.250 nan 0.000 0.440 31 I N 0.371 120.860 120.570 -0.134 0.000 2.163 31 I HA -0.309 3.853 4.170 -0.014 0.000 0.243 31 I C 2.140 178.145 176.117 -0.187 0.000 1.085 31 I CA 1.248 62.471 61.300 -0.129 0.000 1.347 31 I CB -0.234 37.739 38.000 -0.044 0.000 1.044 31 I HN 0.117 nan 8.210 nan 0.000 0.408 32 L N -0.013 121.115 121.223 -0.157 0.000 2.056 32 L HA -0.222 4.110 4.340 -0.014 0.000 0.207 32 L C 2.730 179.450 176.870 -0.251 0.000 1.078 32 L CA 1.201 55.910 54.840 -0.218 0.000 0.749 32 L CB -0.706 41.283 42.059 -0.117 0.000 0.901 32 L HN 0.376 nan 8.230 nan 0.000 0.433 33 Q N 0.382 120.064 119.800 -0.196 0.000 2.050 33 Q HA -0.181 4.151 4.340 -0.014 0.000 0.202 33 Q C 2.235 178.096 176.000 -0.231 0.000 0.980 33 Q CA 2.094 57.778 55.803 -0.199 0.000 0.840 33 Q CB -0.247 28.407 28.738 -0.139 0.000 0.898 33 Q HN 0.366 nan 8.270 nan 0.000 0.424 34 V N 1.593 121.376 119.914 -0.218 0.000 2.295 34 V HA -0.276 3.836 4.120 -0.014 0.000 0.246 34 V C 2.618 178.507 176.094 -0.342 0.000 1.049 34 V CA 1.968 64.132 62.300 -0.226 0.000 1.024 34 V CB -1.222 30.492 31.823 -0.180 0.000 0.648 34 V HN 0.505 nan 8.190 nan 0.000 0.447 35 A N -0.361 122.181 122.820 -0.463 0.000 1.902 35 A HA -0.271 4.041 4.320 -0.014 0.000 0.217 35 A C 2.333 179.283 177.584 -1.058 0.000 1.181 35 A CA 2.200 53.721 52.037 -0.861 0.000 0.623 35 A CB -0.525 17.973 19.000 -0.837 0.000 0.818 35 A HN 0.538 nan 8.150 nan 0.000 0.443 36 K N -0.479 119.542 120.400 -0.631 0.000 2.032 36 K HA -0.240 4.071 4.320 -0.014 0.000 0.209 36 K C 1.367 177.807 176.600 -0.267 0.000 1.048 36 K CA 1.958 57.958 56.287 -0.477 0.000 0.927 36 K CB -0.264 31.908 32.500 -0.547 0.000 0.712 36 K HN 0.373 nan 8.250 nan 0.000 0.441 37 D N 0.720 120.971 120.400 -0.248 0.000 2.144 37 D HA -0.128 4.503 4.640 -0.014 0.000 0.200 37 D C 2.019 178.267 176.300 -0.086 0.000 0.978 37 D CA 0.904 54.827 54.000 -0.127 0.000 0.833 37 D CB -0.111 40.616 40.800 -0.122 0.000 0.961 37 D HN 0.234 nan 8.370 nan 0.000 0.470 38 L N -0.096 121.020 121.223 -0.178 0.000 2.017 38 L HA -0.163 4.169 4.340 -0.014 0.000 0.208 38 L C 2.374 179.286 176.870 0.071 0.000 1.073 38 L CA 0.785 55.564 54.840 -0.102 0.000 0.745 38 L CB -0.399 41.550 42.059 -0.183 0.000 0.894 38 L HN -0.030 nan 8.230 nan 0.000 0.432 39 F N 0.113 120.084 119.950 0.036 0.000 2.126 39 F HA -0.223 4.300 4.527 -0.008 0.000 0.299 39 F C 2.832 178.701 175.800 0.115 0.000 1.096 39 F CA 1.167 59.228 58.000 0.101 0.000 1.255 39 F CB -1.475 37.654 39.000 0.216 0.000 0.997 39 F HN -0.001 nan 8.300 nan 0.000 0.479 40 S N -0.880 115.009 115.700 0.315 0.000 2.382 40 S HA -0.191 4.271 4.470 -0.014 0.000 0.228 40 S C 1.928 176.613 174.600 0.141 0.000 1.027 40 S CA 1.441 59.782 58.200 0.235 0.000 0.991 40 S CB -0.275 63.049 63.200 0.206 0.000 0.823 40 S HN 0.451 nan 8.310 nan 0.000 0.469 41 D N 0.228 120.692 120.400 0.108 0.000 2.262 41 D HA 0.067 4.698 4.640 -0.014 0.000 0.212 41 D C 1.560 177.902 176.300 0.071 0.000 0.964 41 D CA 0.752 54.794 54.000 0.070 0.000 0.875 41 D CB 0.206 41.030 40.800 0.040 0.000 0.996 41 D HN 0.247 nan 8.370 nan 0.000 0.497 42 K N 0.069 120.523 120.400 0.090 0.000 2.360 42 K HA 0.055 4.367 4.320 -0.014 0.000 0.196 42 K C -0.206 176.454 176.600 0.100 0.000 1.049 42 K CA 0.502 56.838 56.287 0.082 0.000 1.049 42 K CB 0.933 33.478 32.500 0.075 0.000 0.881 42 K HN 0.222 nan 8.250 nan 0.000 0.542 43 T N -2.635 111.997 114.554 0.131 0.000 0.541 43 T HA -0.260 4.082 4.350 -0.014 0.000 0.774 43 T C 0.303 175.075 174.700 0.121 0.000 0.992 43 T CA 0.343 62.520 62.100 0.130 0.000 4.077 43 T CB -1.055 67.882 68.868 0.114 0.000 2.303 43 T HN 0.299 nan 8.240 nan 0.000 0.398 44 Y N 3.085 123.275 120.300 -0.183 0.000 2.151 44 Y HA 0.000 4.538 4.550 -0.020 0.000 0.284 44 Y C 1.907 177.542 175.900 -0.443 0.000 1.166 44 Y CA 2.165 59.923 58.100 -0.571 0.000 1.163 44 Y CB -0.345 37.499 38.460 -1.027 0.000 0.974 44 Y HN 0.719 nan 8.280 nan 0.000 0.511 45 F N 0.126 120.041 119.950 -0.058 0.000 2.407 45 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 45 F C 1.691 177.431 175.800 -0.100 0.000 1.097 45 F CA 0.992 58.924 58.000 -0.112 0.000 1.422 45 F CB -0.429 38.571 39.000 -0.000 0.000 1.067 45 F HN 0.093 nan 8.300 nan 0.000 0.539 46 N N -0.110 118.641 118.700 0.086 0.000 2.322 46 N HA 0.068 4.799 4.740 -0.014 0.000 0.194 46 N C -0.274 175.253 175.510 0.027 0.000 1.126 46 N CA 0.312 53.397 53.050 0.058 0.000 0.845 46 N CB 0.500 39.028 38.487 0.067 0.000 0.976 46 N HN -0.023 nan 8.380 nan 0.000 0.475 47 V N 1.347 121.260 119.914 -0.002 0.000 2.435 47 V HA 0.297 4.409 4.120 -0.014 0.000 0.290 47 V C 0.550 176.631 176.094 -0.022 0.000 1.030 47 V CA -0.730 61.586 62.300 0.027 0.000 0.881 47 V CB 1.500 33.428 31.823 0.175 0.000 0.983 47 V HN 0.172 nan 8.190 nan 0.000 0.445 48 T N 0.413 114.959 114.554 -0.012 0.000 2.943 48 T HA 0.251 4.593 4.350 -0.014 0.000 0.284 48 T C 1.186 175.870 174.700 -0.026 0.000 1.015 48 T CA -0.118 61.971 62.100 -0.018 0.000 1.042 48 T CB 1.499 70.366 68.868 -0.002 0.000 1.055 48 T HN 0.565 nan 8.240 nan 0.000 0.500 49 T N 1.308 115.847 114.554 -0.025 0.000 2.720 49 T HA -0.169 4.172 4.350 -0.014 0.000 0.268 49 T C 1.934 176.596 174.700 -0.065 0.000 1.037 49 T CA 1.618 63.679 62.100 -0.064 0.000 1.144 49 T CB -0.566 68.265 68.868 -0.061 0.000 0.864 49 T HN 0.799 nan 8.240 nan 0.000 0.444 50 N N 0.778 119.467 118.700 -0.018 0.000 2.120 50 N HA -0.183 4.548 4.740 -0.014 0.000 0.188 50 N C 2.028 177.523 175.510 -0.025 0.000 1.024 50 N CA 1.445 54.490 53.050 -0.009 0.000 0.852 50 N CB -0.068 38.428 38.487 0.015 0.000 1.003 50 N HN 0.561 nan 8.380 nan 0.000 0.424 51 E N 0.498 120.681 120.200 -0.028 0.000 2.077 51 E HA -0.140 4.202 4.350 -0.014 0.000 0.193 51 E C 2.219 178.782 176.600 -0.062 0.000 0.989 51 E CA 0.826 57.205 56.400 -0.036 0.000 0.800 51 E CB -0.013 29.669 29.700 -0.029 0.000 0.746 51 E HN 0.411 nan 8.360 nan 0.000 0.452 52 I N 1.172 121.692 120.570 -0.083 0.000 2.127 52 I HA -0.318 3.844 4.170 -0.014 0.000 0.241 52 I C 2.662 178.720 176.117 -0.098 0.000 1.075 52 I CA 1.251 62.477 61.300 -0.122 0.000 1.334 52 I CB -0.482 37.425 38.000 -0.154 0.000 1.040 52 I HN 0.191 nan 8.210 nan 0.000 0.405 53 A N 1.019 123.791 122.820 -0.080 0.000 1.892 53 A HA -0.325 3.987 4.320 -0.014 0.000 0.218 53 A C 2.621 180.181 177.584 -0.039 0.000 1.188 53 A CA 3.110 55.115 52.037 -0.054 0.000 0.631 53 A CB -1.135 17.839 19.000 -0.043 0.000 0.822 53 A HN 0.403 nan 8.150 nan 0.000 0.447 54 K N 0.005 120.384 120.400 -0.035 0.000 2.032 54 K HA -0.146 4.165 4.320 -0.014 0.000 0.209 54 K C 2.100 178.679 176.600 -0.035 0.000 1.048 54 K CA 2.303 58.575 56.287 -0.026 0.000 0.927 54 K CB -0.642 31.846 32.500 -0.021 0.000 0.712 54 K HN 0.568 nan 8.250 nan 0.000 0.441 55 K N -0.277 120.093 120.400 -0.050 0.000 2.217 55 K HA 0.149 4.461 4.320 -0.014 0.000 0.202 55 K C 2.030 178.591 176.600 -0.064 0.000 1.051 55 K CA 1.040 57.292 56.287 -0.058 0.000 0.952 55 K CB -0.137 32.318 32.500 -0.075 0.000 0.736 55 K HN 0.346 nan 8.250 nan 0.000 0.453 56 A N 0.262 123.041 122.820 -0.069 0.000 2.251 56 A HA 0.070 4.381 4.320 -0.014 0.000 0.209 56 A C -0.186 177.371 177.584 -0.046 0.000 1.187 56 A CA 0.697 52.692 52.037 -0.069 0.000 0.823 56 A CB -0.221 18.729 19.000 -0.084 0.000 0.846 56 A HN 0.525 nan 8.150 nan 0.000 0.486 57 D N -1.119 119.261 120.400 -0.034 0.000 2.708 57 D HA -0.127 4.504 4.640 -0.014 0.000 0.236 57 D C -0.110 176.187 176.300 -0.006 0.000 1.146 57 D CA 1.168 55.157 54.000 -0.018 0.000 0.662 57 D CB -1.411 39.378 40.800 -0.017 0.000 1.059 57 D HN 0.825 nan 8.370 nan 0.000 0.428 58 V N -3.019 116.893 119.914 -0.003 0.000 3.001 58 V HA 0.840 4.952 4.120 -0.014 0.000 0.314 58 V C 0.615 176.724 176.094 0.026 0.000 1.099 58 V CA -0.351 61.962 62.300 0.022 0.000 0.989 58 V CB 2.185 34.030 31.823 0.037 0.000 1.040 58 V HN 0.204 nan 8.190 nan 0.000 0.434 59 S N 1.505 117.231 115.700 0.043 0.000 2.584 59 S HA 0.270 4.732 4.470 -0.014 0.000 0.270 59 S C 1.046 175.677 174.600 0.053 0.000 1.346 59 S CA 0.180 58.407 58.200 0.046 0.000 1.018 59 S CB 1.282 64.514 63.200 0.054 0.000 0.899 59 S HN 1.073 nan 8.310 nan 0.000 0.542 60 V N 2.829 122.779 119.914 0.060 0.000 2.332 60 V HA -0.096 4.016 4.120 -0.014 0.000 0.248 60 V C 2.766 178.960 176.094 0.168 0.000 1.055 60 V CA 2.377 64.720 62.300 0.071 0.000 1.038 60 V CB -1.812 30.085 31.823 0.124 0.000 0.651 60 V HN 1.078 nan 8.190 nan 0.000 0.450 61 G N -0.509 108.401 108.800 0.184 0.000 2.440 61 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.218 61 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.218 61 G C 1.690 176.688 174.900 0.163 0.000 1.154 61 G CA 1.632 46.850 45.100 0.197 0.000 0.767 61 G HN 0.476 nan 8.290 nan 0.000 0.552 62 T N 1.047 115.674 114.554 0.121 0.000 2.746 62 T HA -0.117 4.224 4.350 -0.014 0.000 0.267 62 T C 2.233 177.062 174.700 0.214 0.000 1.039 62 T CA 1.168 63.349 62.100 0.134 0.000 1.142 62 T CB -0.244 68.710 68.868 0.144 0.000 0.866 62 T HN 0.151 nan 8.240 nan 0.000 0.444 63 L N 0.442 121.754 121.223 0.149 0.000 2.042 63 L HA -0.072 4.260 4.340 -0.014 0.000 0.210 63 L C 1.991 178.931 176.870 0.117 0.000 1.076 63 L CA 1.731 56.643 54.840 0.119 0.000 0.749 63 L CB -0.976 41.037 42.059 -0.077 0.000 0.893 63 L HN 0.341 nan 8.230 nan 0.000 0.432 64 Y N -0.550 119.841 120.300 0.152 0.000 2.352 64 Y HA -0.137 4.404 4.550 -0.016 0.000 0.292 64 Y C 2.496 178.427 175.900 0.051 0.000 1.136 64 Y CA 0.889 59.057 58.100 0.113 0.000 1.227 64 Y CB -0.495 38.008 38.460 0.072 0.000 0.991 64 Y HN 0.352 nan 8.280 nan 0.000 0.545 65 A N -0.645 122.253 122.820 0.129 0.000 1.933 65 A HA -0.204 4.108 4.320 -0.014 0.000 0.218 65 A C 1.639 179.100 177.584 -0.206 0.000 1.175 65 A CA 1.590 53.584 52.037 -0.071 0.000 0.628 65 A CB -0.920 17.966 19.000 -0.189 0.000 0.814 65 A HN 0.531 nan 8.150 nan 0.000 0.444 66 Y N -2.281 117.939 120.300 -0.135 0.000 2.314 66 Y HA 0.234 4.776 4.550 -0.015 0.000 0.294 66 Y C -0.041 175.419 175.900 -0.733 0.000 1.119 66 Y CA 0.658 58.482 58.100 -0.461 0.000 1.179 66 Y CB 0.183 38.337 38.460 -0.510 0.000 1.025 66 Y HN 0.206 nan 8.280 nan 0.000 0.541 67 F N -1.661 118.413 119.950 0.206 0.000 2.579 67 F HA 0.512 5.031 4.527 -0.014 0.000 0.325 67 F C 0.631 176.540 175.800 0.182 0.000 1.162 67 F CA -1.268 56.822 58.000 0.150 0.000 0.946 67 F CB 1.202 40.265 39.000 0.104 0.000 1.211 67 F HN -0.176 nan 8.300 nan 0.000 0.447 68 A N 1.962 124.986 122.820 0.340 0.000 2.019 68 A HA 0.161 4.473 4.320 -0.014 0.000 0.219 68 A C 0.940 178.753 177.584 0.381 0.000 1.164 68 A CA 1.598 53.828 52.037 0.320 0.000 0.644 68 A CB -0.298 18.816 19.000 0.191 0.000 0.805 68 A HN 0.731 nan 8.150 nan 0.000 0.449 69 S N -3.151 112.742 115.700 0.322 0.000 2.625 69 S HA 0.453 4.915 4.470 -0.014 0.000 0.271 69 S C 0.252 174.966 174.600 0.190 0.000 1.161 69 S CA -0.034 58.325 58.200 0.265 0.000 0.820 69 S CB 1.252 64.572 63.200 0.200 0.000 1.137 69 S HN 0.162 nan 8.310 nan 0.000 0.470 70 K N 0.767 121.248 120.400 0.136 0.000 2.097 70 K HA -0.123 4.189 4.320 -0.014 0.000 0.206 70 K C 1.766 178.476 176.600 0.183 0.000 1.049 70 K CA 1.978 58.329 56.287 0.108 0.000 0.933 70 K CB -0.258 32.228 32.500 -0.022 0.000 0.717 70 K HN 0.712 nan 8.250 nan 0.000 0.442 71 E N 0.579 120.890 120.200 0.185 0.000 2.204 71 E HA -0.213 4.129 4.350 -0.014 0.000 0.195 71 E C 1.158 177.823 176.600 0.108 0.000 0.990 71 E CA 1.058 57.548 56.400 0.149 0.000 0.821 71 E CB -0.258 29.508 29.700 0.110 0.000 0.750 71 E HN 0.392 nan 8.360 nan 0.000 0.477 72 D N 1.209 121.696 120.400 0.145 0.000 2.178 72 D HA -0.012 4.620 4.640 -0.014 0.000 0.202 72 D C 2.185 178.547 176.300 0.103 0.000 0.974 72 D CA 0.544 54.660 54.000 0.194 0.000 0.841 72 D CB -0.148 40.848 40.800 0.326 0.000 0.953 72 D HN 0.246 nan 8.370 nan 0.000 0.478 73 I N 0.448 120.942 120.570 -0.126 0.000 2.179 73 I HA -0.246 3.916 4.170 -0.014 0.000 0.242 73 I C 2.369 178.434 176.117 -0.086 0.000 1.088 73 I CA 0.558 61.565 61.300 -0.488 0.000 1.357 73 I CB -0.173 37.581 38.000 -0.410 0.000 1.051 73 I HN 0.019 nan 8.210 nan 0.000 0.409 74 L N 0.596 121.877 121.223 0.097 0.000 2.042 74 L HA -0.208 4.124 4.340 -0.014 0.000 0.210 74 L C 2.478 179.380 176.870 0.053 0.000 1.076 74 L CA 2.125 57.022 54.840 0.094 0.000 0.749 74 L CB -0.940 41.049 42.059 -0.117 0.000 0.893 74 L HN 0.159 nan 8.230 nan 0.000 0.432 75 T N -0.065 114.515 114.554 0.044 0.000 2.665 75 T HA -0.235 4.107 4.350 -0.014 0.000 0.268 75 T C 1.879 176.636 174.700 0.096 0.000 1.035 75 T CA 1.602 63.740 62.100 0.064 0.000 1.151 75 T CB -0.587 68.332 68.868 0.085 0.000 0.862 75 T HN 0.570 nan 8.240 nan 0.000 0.438 76 A N 0.929 123.811 122.820 0.104 0.000 1.898 76 A HA 0.077 4.389 4.320 -0.014 0.000 0.216 76 A C 2.315 179.959 177.584 0.100 0.000 1.181 76 A CA 1.051 53.163 52.037 0.126 0.000 0.620 76 A CB -0.740 18.369 19.000 0.181 0.000 0.819 76 A HN 0.477 nan 8.150 nan 0.000 0.442 77 L N -0.577 120.692 121.223 0.078 0.000 2.093 77 L HA -0.153 4.178 4.340 -0.014 0.000 0.208 77 L C 2.515 179.527 176.870 0.236 0.000 1.085 77 L CA 0.869 55.763 54.840 0.090 0.000 0.755 77 L CB -0.523 41.579 42.059 0.072 0.000 0.904 77 L HN 0.372 nan 8.230 nan 0.000 0.435 78 L N -0.371 120.990 121.223 0.230 0.000 2.056 78 L HA -0.213 4.119 4.340 -0.014 0.000 0.207 78 L C 2.635 179.649 176.870 0.240 0.000 1.078 78 L CA 1.350 56.329 54.840 0.233 0.000 0.749 78 L CB -0.467 41.649 42.059 0.094 0.000 0.901 78 L HN 0.224 nan 8.230 nan 0.000 0.433 79 K N -0.114 120.392 120.400 0.177 0.000 2.057 79 K HA -0.168 4.143 4.320 -0.014 0.000 0.207 79 K C 2.256 178.974 176.600 0.195 0.000 1.049 79 K CA 1.277 57.664 56.287 0.166 0.000 0.931 79 K CB -0.120 32.458 32.500 0.130 0.000 0.714 79 K HN 0.275 nan 8.250 nan 0.000 0.440 80 R N -0.499 120.118 120.500 0.195 0.000 2.092 80 R HA -0.137 4.195 4.340 -0.014 0.000 0.231 80 R C 2.233 178.696 176.300 0.271 0.000 1.119 80 R CA 1.256 57.468 56.100 0.187 0.000 0.970 80 R CB -0.317 30.054 30.300 0.119 0.000 0.864 80 R HN 0.256 nan 8.270 nan 0.000 0.440 81 Y N 1.988 122.436 120.300 0.247 0.000 2.224 81 Y HA -0.244 4.299 4.550 -0.012 0.000 0.289 81 Y C 2.127 178.306 175.900 0.464 0.000 1.146 81 Y CA 1.677 59.998 58.100 0.369 0.000 1.182 81 Y CB -0.347 38.356 38.460 0.406 0.000 0.983 81 Y HN 0.027 nan 8.280 nan 0.000 0.524 82 N N 0.342 119.283 118.700 0.402 0.000 2.069 82 N HA -0.209 4.523 4.740 -0.014 0.000 0.191 82 N C 1.400 177.063 175.510 0.255 0.000 1.031 82 N CA 2.134 55.418 53.050 0.390 0.000 0.852 82 N CB -0.403 38.275 38.487 0.319 0.000 1.018 82 N HN 0.348 nan 8.380 nan 0.000 0.423 83 D N -0.688 119.833 120.400 0.202 0.000 2.117 83 D HA -0.142 4.490 4.640 -0.014 0.000 0.198 83 D C 1.657 178.018 176.300 0.102 0.000 0.982 83 D CA 0.586 54.669 54.000 0.139 0.000 0.828 83 D CB -0.531 40.346 40.800 0.127 0.000 0.967 83 D HN 0.337 nan 8.370 nan 0.000 0.464 84 F N 0.958 120.890 119.950 -0.030 0.000 2.126 84 F HA -0.242 4.277 4.527 -0.014 0.000 0.299 84 F C 2.097 177.805 175.800 -0.153 0.000 1.096 84 F CA 1.162 59.108 58.000 -0.090 0.000 1.255 84 F CB -0.398 38.544 39.000 -0.097 0.000 0.997 84 F HN -0.098 nan 8.300 nan 0.000 0.479 85 F N 0.766 120.511 119.950 -0.341 0.000 2.075 85 F HA -0.171 4.349 4.527 -0.012 0.000 0.297 85 F C 1.891 177.497 175.800 -0.324 0.000 1.113 85 F CA 1.946 59.668 58.000 -0.464 0.000 1.218 85 F CB -0.726 37.882 39.000 -0.653 0.000 0.984 85 F HN -0.038 nan 8.300 nan 0.000 0.472 86 L N 0.048 121.130 121.223 -0.237 0.000 2.046 86 L HA -0.202 4.130 4.340 -0.014 0.000 0.208 86 L C 2.616 179.353 176.870 -0.222 0.000 1.077 86 L CA 1.904 56.629 54.840 -0.193 0.000 0.747 86 L CB -1.278 40.803 42.059 0.037 0.000 0.896 86 L HN 0.404 nan 8.230 nan 0.000 0.432 87 T N -4.881 109.544 114.554 -0.215 0.000 2.937 87 T HA -0.095 4.247 4.350 -0.014 0.000 0.260 87 T C 1.752 176.282 174.700 -0.284 0.000 1.051 87 T CA 1.186 63.168 62.100 -0.197 0.000 1.141 87 T CB -0.383 68.417 68.868 -0.113 0.000 0.879 87 T HN 0.416 nan 8.240 nan 0.000 0.459 88 T N -1.438 112.845 114.554 -0.451 0.000 3.015 88 T HA 0.413 4.755 4.350 -0.014 0.000 0.250 88 T C 1.737 176.177 174.700 -0.433 0.000 1.057 88 T CA -0.109 61.703 62.100 -0.481 0.000 1.066 88 T CB -0.221 68.191 68.868 -0.761 0.000 0.959 88 T HN 0.438 nan 8.240 nan 0.000 0.488 89 I N -1.446 118.821 120.570 -0.505 0.000 3.570 89 I HA 0.339 4.500 4.170 -0.014 0.000 0.270 89 I C 1.768 177.649 176.117 -0.393 0.000 1.162 89 I CA -0.047 61.008 61.300 -0.408 0.000 1.413 89 I CB -0.028 37.739 38.000 -0.389 0.000 1.437 89 I HN 0.062 nan 8.210 nan 0.000 0.457 90 F N 2.287 121.739 119.950 -0.830 0.000 2.293 90 F HA 0.103 4.622 4.527 -0.012 0.000 0.297 90 F C 2.416 178.000 175.800 -0.361 0.000 1.089 90 F CA 0.943 58.539 58.000 -0.673 0.000 1.377 90 F CB -0.277 38.156 39.000 -0.945 0.000 1.051 90 F HN -0.016 nan 8.300 nan 0.000 0.511 91 A N -0.003 122.602 122.820 -0.358 0.000 1.917 91 A HA -0.234 4.078 4.320 -0.014 0.000 0.219 91 A C 1.979 179.370 177.584 -0.322 0.000 1.182 91 A CA 2.295 54.137 52.037 -0.325 0.000 0.633 91 A CB -0.936 17.937 19.000 -0.213 0.000 0.819 91 A HN 0.387 nan 8.150 nan 0.000 0.448 92 D N -0.429 119.809 120.400 -0.270 0.000 2.162 92 D HA -0.008 4.624 4.640 -0.014 0.000 0.203 92 D C 1.872 178.046 176.300 -0.211 0.000 0.967 92 D CA 0.793 54.671 54.000 -0.204 0.000 0.840 92 D CB -0.281 40.427 40.800 -0.153 0.000 0.972 92 D HN 0.512 nan 8.370 nan 0.000 0.482 93 I N 0.493 120.911 120.570 -0.253 0.000 2.179 93 I HA -0.236 3.926 4.170 -0.014 0.000 0.242 93 I C 1.001 176.937 176.117 -0.301 0.000 1.088 93 I CA 0.736 61.910 61.300 -0.211 0.000 1.357 93 I CB -0.219 37.707 38.000 -0.123 0.000 1.051 93 I HN -0.121 nan 8.210 nan 0.000 0.409 94 N N 1.316 119.629 118.700 -0.645 0.000 3.178 94 N HA 0.058 4.790 4.740 -0.014 0.000 0.300 94 N C -0.729 174.564 175.510 -0.362 0.000 1.242 94 N CA 0.046 52.709 53.050 -0.645 0.000 1.192 94 N CB 0.114 37.839 38.487 -1.271 0.000 1.463 94 N HN 0.077 nan 8.380 nan 0.000 0.539 95 S N 0.633 116.200 115.700 -0.221 0.000 2.546 95 S HA 0.191 4.653 4.470 -0.014 0.000 0.274 95 S C 0.788 175.311 174.600 -0.129 0.000 1.121 95 S CA -0.592 57.511 58.200 -0.161 0.000 0.887 95 S CB 1.616 64.735 63.200 -0.136 0.000 1.094 95 S HN 0.333 nan 8.310 nan 0.000 0.474 96 Q N 2.086 121.803 119.800 -0.137 0.000 2.197 96 Q HA -0.144 4.188 4.340 -0.014 0.000 0.207 96 Q C 0.922 176.861 176.000 -0.101 0.000 0.984 96 Q CA 2.593 58.298 55.803 -0.164 0.000 0.869 96 Q CB -0.386 28.261 28.738 -0.151 0.000 0.906 96 Q HN 0.793 nan 8.270 nan 0.000 0.426 97 D N -1.002 119.365 120.400 -0.056 0.000 2.133 97 D HA -0.163 4.469 4.640 -0.014 0.000 0.192 97 D C 1.807 178.144 176.300 0.061 0.000 1.001 97 D CA 1.717 55.715 54.000 -0.003 0.000 0.844 97 D CB -0.365 40.427 40.800 -0.013 0.000 0.944 97 D HN 0.234 nan 8.370 nan 0.000 0.447 98 S N -0.135 115.608 115.700 0.072 0.000 2.355 98 S HA -0.091 4.371 4.470 -0.014 0.000 0.222 98 S C 1.996 176.741 174.600 0.241 0.000 1.031 98 S CA 0.435 58.781 58.200 0.242 0.000 0.993 98 S CB -0.173 63.178 63.200 0.252 0.000 0.859 98 S HN 0.113 nan 8.310 nan 0.000 0.453 99 L N 2.045 123.281 121.223 0.020 0.000 2.017 99 L HA -0.133 4.199 4.340 -0.014 0.000 0.208 99 L C 2.082 179.035 176.870 0.139 0.000 1.073 99 L CA 1.574 56.364 54.840 -0.083 0.000 0.745 99 L CB -0.786 40.943 42.059 -0.550 0.000 0.894 99 L HN 0.154 nan 8.230 nan 0.000 0.432 100 D N -0.805 119.645 120.400 0.083 0.000 2.104 100 D HA -0.204 4.428 4.640 -0.014 0.000 0.194 100 D C 2.346 178.776 176.300 0.216 0.000 0.994 100 D CA 1.069 55.187 54.000 0.197 0.000 0.830 100 D CB -0.169 40.693 40.800 0.104 0.000 0.959 100 D HN 0.198 nan 8.370 nan 0.000 0.452 101 R N -0.556 120.072 120.500 0.214 0.000 2.083 101 R HA -0.154 4.177 4.340 -0.014 0.000 0.237 101 R C 2.357 178.824 176.300 0.277 0.000 1.137 101 R CA 1.070 57.312 56.100 0.236 0.000 0.951 101 R CB -0.500 29.969 30.300 0.282 0.000 0.851 101 R HN 0.159 nan 8.270 nan 0.000 0.434 102 F N 1.416 121.470 119.950 0.173 0.000 2.134 102 F HA -0.188 4.331 4.527 -0.013 0.000 0.299 102 F C 2.336 178.230 175.800 0.157 0.000 1.097 102 F CA 1.759 59.785 58.000 0.044 0.000 1.264 102 F CB -0.071 38.704 39.000 -0.375 0.000 1.001 102 F HN -0.074 nan 8.300 nan 0.000 0.479 103 K N 0.658 121.286 120.400 0.381 0.000 2.057 103 K HA -0.220 4.091 4.320 -0.014 0.000 0.207 103 K C 2.417 179.066 176.600 0.081 0.000 1.049 103 K CA 1.981 58.407 56.287 0.231 0.000 0.931 103 K CB -0.248 32.336 32.500 0.139 0.000 0.714 103 K HN 0.267 nan 8.250 nan 0.000 0.440 104 K N 0.962 121.415 120.400 0.087 0.000 2.025 104 K HA -0.078 4.234 4.320 -0.014 0.000 0.207 104 K C 0.810 177.429 176.600 0.032 0.000 1.049 104 K CA 1.701 58.015 56.287 0.046 0.000 0.933 104 K CB -0.519 32.016 32.500 0.058 0.000 0.714 104 K HN 0.559 nan 8.250 nan 0.000 0.438 105 N N -1.058 117.649 118.700 0.013 0.000 2.697 105 N HA 0.134 4.866 4.740 -0.014 0.000 0.271 105 N C -2.867 172.568 175.510 -0.124 0.000 1.149 105 N CA -1.186 51.842 53.050 -0.038 0.000 0.939 105 N CB 2.122 40.610 38.487 0.002 0.000 1.534 105 N HN -0.212 nan 8.380 nan 0.000 0.556 106 P HA -0.159 nan 4.420 nan 0.000 0.218 106 P C 1.079 178.381 177.300 0.004 0.000 1.146 106 P CA 1.181 63.966 63.100 -0.525 0.000 0.813 106 P CB 0.320 31.583 31.700 -0.729 0.000 0.778 107 K N -0.062 120.340 120.400 0.004 0.000 2.057 107 K HA -0.193 4.119 4.320 -0.014 0.000 0.206 107 K C 2.101 178.759 176.600 0.097 0.000 1.050 107 K CA 1.296 57.621 56.287 0.065 0.000 0.935 107 K CB -0.182 32.333 32.500 0.025 0.000 0.715 107 K HN -0.129 nan 8.250 nan 0.000 0.439 108 E N -0.067 120.190 120.200 0.094 0.000 2.150 108 E HA -0.187 4.155 4.350 -0.014 0.000 0.193 108 E C 1.497 178.191 176.600 0.157 0.000 0.985 108 E CA 1.241 57.700 56.400 0.099 0.000 0.814 108 E CB -0.321 29.428 29.700 0.082 0.000 0.752 108 E HN 0.464 nan 8.360 nan 0.000 0.466 109 W N 0.654 121.984 121.300 0.051 0.000 2.335 109 W HA -0.201 4.450 4.660 -0.014 0.000 0.311 109 W C 1.637 178.226 176.519 0.118 0.000 1.213 109 W CA 1.950 59.370 57.345 0.125 0.000 1.274 109 W CB -0.492 29.130 29.460 0.270 0.000 1.148 109 W HN 0.113 nan 8.180 nan 0.000 0.498 110 L N 0.724 122.022 121.223 0.125 0.000 2.012 110 L HA -0.305 4.026 4.340 -0.014 0.000 0.210 110 L C 2.221 179.003 176.870 -0.148 0.000 1.073 110 L CA 2.225 56.992 54.840 -0.121 0.000 0.748 110 L CB -1.228 40.884 42.059 0.089 0.000 0.891 110 L HN 0.082 nan 8.230 nan 0.000 0.431 111 N N -0.817 117.852 118.700 -0.051 0.000 2.036 111 N HA -0.194 4.538 4.740 -0.014 0.000 0.195 111 N C 1.753 177.216 175.510 -0.078 0.000 1.037 111 N CA 1.555 54.576 53.050 -0.049 0.000 0.855 111 N CB -0.251 38.230 38.487 -0.010 0.000 1.033 111 N HN 0.026 nan 8.380 nan 0.000 0.423 112 V N 0.644 120.506 119.914 -0.086 0.000 2.307 112 V HA -0.153 3.959 4.120 -0.014 0.000 0.245 112 V C 2.144 178.148 176.094 -0.151 0.000 1.045 112 V CA 1.130 63.374 62.300 -0.092 0.000 1.024 112 V CB -0.584 31.207 31.823 -0.054 0.000 0.651 112 V HN 0.289 nan 8.190 nan 0.000 0.449 113 L N 0.058 121.111 121.223 -0.285 0.000 2.012 113 L HA -0.156 4.176 4.340 -0.014 0.000 0.210 113 L C 2.170 178.932 176.870 -0.181 0.000 1.073 113 L CA 1.966 56.619 54.840 -0.311 0.000 0.748 113 L CB -0.551 41.114 42.059 -0.656 0.000 0.891 113 L HN 0.219 nan 8.230 nan 0.000 0.431 114 I N -0.160 120.302 120.570 -0.180 0.000 2.286 114 I HA -0.303 3.859 4.170 -0.014 0.000 0.248 114 I C 2.043 178.120 176.117 -0.066 0.000 1.115 114 I CA 1.118 62.353 61.300 -0.108 0.000 1.392 114 I CB -0.493 37.447 38.000 -0.101 0.000 1.065 114 I HN 0.386 nan 8.210 nan 0.000 0.418 115 N N 0.589 119.250 118.700 -0.065 0.000 2.120 115 N HA -0.199 4.532 4.740 -0.014 0.000 0.188 115 N C 1.826 177.314 175.510 -0.037 0.000 1.024 115 N CA 1.218 54.244 53.050 -0.041 0.000 0.852 115 N CB -0.347 38.118 38.487 -0.036 0.000 1.003 115 N HN 0.461 nan 8.380 nan 0.000 0.424 116 Q N 0.284 120.054 119.800 -0.051 0.000 2.084 116 Q HA -0.016 4.316 4.340 -0.014 0.000 0.202 116 Q C 2.122 178.113 176.000 -0.016 0.000 0.978 116 Q CA 0.957 56.733 55.803 -0.045 0.000 0.844 116 Q CB -0.133 28.567 28.738 -0.064 0.000 0.898 116 Q HN 0.355 nan 8.270 nan 0.000 0.426 117 L N 0.050 121.275 121.223 0.003 0.000 2.109 117 L HA -0.156 4.176 4.340 -0.014 0.000 0.207 117 L C 2.193 179.080 176.870 0.028 0.000 1.086 117 L CA 0.723 55.590 54.840 0.046 0.000 0.760 117 L CB -0.275 41.822 42.059 0.062 0.000 0.910 117 L HN 0.254 nan 8.230 nan 0.000 0.437 118 L N -0.369 120.856 121.223 0.003 0.000 2.201 118 L HA -0.123 4.209 4.340 -0.014 0.000 0.212 118 L C 2.657 179.528 176.870 0.003 0.000 1.105 118 L CA 0.857 55.696 54.840 -0.002 0.000 0.775 118 L CB -0.545 41.509 42.059 -0.009 0.000 0.913 118 L HN 0.225 nan 8.230 nan 0.000 0.440 119 A N 0.174 122.996 122.820 0.004 0.000 2.167 119 A HA 0.229 4.541 4.320 -0.014 0.000 0.214 119 A C 1.388 178.992 177.584 0.033 0.000 1.151 119 A CA 0.478 52.520 52.037 0.009 0.000 0.735 119 A CB -0.461 18.534 19.000 -0.008 0.000 0.802 119 A HN 0.278 nan 8.150 nan 0.000 0.467 120 A N 0.305 123.153 122.820 0.046 0.000 2.580 120 A HA 0.434 4.745 4.320 -0.014 0.000 0.244 120 A C 0.595 178.287 177.584 0.180 0.000 1.045 120 A CA 0.710 52.809 52.037 0.104 0.000 0.761 120 A CB -0.576 18.501 19.000 0.129 0.000 0.962 120 A HN 0.877 nan 8.150 nan 0.000 0.512 121 E N 1.307 121.698 120.200 0.318 0.000 2.330 121 E HA 0.492 4.834 4.350 -0.014 0.000 0.256 121 E C 0.324 177.161 176.600 0.394 0.000 1.146 121 E CA -0.014 56.594 56.400 0.346 0.000 0.945 121 E CB 0.143 30.074 29.700 0.385 0.000 1.182 121 E HN 1.190 nan 8.360 nan 0.000 0.480 122 D N -1.873 118.654 120.400 0.211 0.000 2.746 122 D HA -0.176 4.456 4.640 -0.014 0.000 0.236 122 D C 1.247 177.710 176.300 0.272 0.000 1.129 122 D CA 1.881 55.976 54.000 0.159 0.000 0.691 122 D CB -1.582 39.197 40.800 -0.036 0.000 1.077 122 D HN 0.782 nan 8.370 nan 0.000 0.432 123 K N -0.133 120.398 120.400 0.218 0.000 2.211 123 K HA -0.073 4.238 4.320 -0.014 0.000 0.203 123 K C 2.050 178.838 176.600 0.313 0.000 1.050 123 K CA 1.365 57.798 56.287 0.245 0.000 0.945 123 K CB -0.273 32.237 32.500 0.016 0.000 0.732 123 K HN 0.387 nan 8.250 nan 0.000 0.451 124 I N -0.116 120.589 120.570 0.225 0.000 2.142 124 I HA -0.097 4.065 4.170 -0.014 0.000 0.240 124 I C 2.351 178.595 176.117 0.212 0.000 1.078 124 I CA 1.062 62.487 61.300 0.208 0.000 1.343 124 I CB -1.083 37.007 38.000 0.151 0.000 1.046 124 I HN 0.393 nan 8.210 nan 0.000 0.405 125 F N 1.242 121.229 119.950 0.061 0.000 2.186 125 F HA -0.216 4.303 4.527 -0.013 0.000 0.299 125 F C 2.799 178.551 175.800 -0.080 0.000 1.090 125 F CA 1.751 59.747 58.000 -0.006 0.000 1.307 125 F CB -0.631 38.351 39.000 -0.030 0.000 1.019 125 F HN 0.206 nan 8.300 nan 0.000 0.489 126 H N 0.042 119.017 119.070 -0.157 0.000 2.387 126 H HA -0.122 4.427 4.556 -0.012 0.000 0.299 126 H C 2.174 177.357 175.328 -0.242 0.000 1.099 126 H CA 1.801 57.668 56.048 -0.301 0.000 1.315 126 H CB -0.361 29.426 29.762 0.042 0.000 1.380 126 H HN 0.237 nan 8.280 nan 0.000 0.513 127 A N 0.024 122.792 122.820 -0.087 0.000 1.933 127 A HA -0.232 4.080 4.320 -0.014 0.000 0.218 127 A C 2.348 179.757 177.584 -0.291 0.000 1.175 127 A CA 1.797 53.718 52.037 -0.193 0.000 0.628 127 A CB -0.648 18.333 19.000 -0.032 0.000 0.814 127 A HN 0.559 nan 8.150 nan 0.000 0.444 128 Q N 0.166 119.779 119.800 -0.313 0.000 2.119 128 Q HA -0.070 4.262 4.340 -0.014 0.000 0.201 128 Q C 1.699 177.400 176.000 -0.497 0.000 0.972 128 Q CA 1.785 57.381 55.803 -0.344 0.000 0.847 128 Q CB -0.496 28.068 28.738 -0.289 0.000 0.903 128 Q HN 0.712 nan 8.270 nan 0.000 0.433 129 I N 0.364 120.496 120.570 -0.731 0.000 2.226 129 I HA -0.194 3.967 4.170 -0.014 0.000 0.245 129 I C 1.024 176.850 176.117 -0.486 0.000 1.100 129 I CA 0.664 61.562 61.300 -0.670 0.000 1.374 129 I CB -0.392 37.134 38.000 -0.789 0.000 1.057 129 I HN 0.253 nan 8.210 nan 0.000 0.413 133 A N 0.029 122.753 122.820 -0.160 0.000 2.024 133 A HA -0.173 4.139 4.320 -0.014 0.000 0.220 133 A C 1.644 179.083 177.584 -0.242 0.000 1.164 133 A CA 1.706 53.597 52.037 -0.243 0.000 0.643 133 A CB -0.672 18.118 19.000 -0.350 0.000 0.806 133 A HN 0.508 nan 8.150 nan 0.000 0.451 134 Y N -1.281 118.968 120.300 -0.085 0.000 2.616 134 Y HA 0.167 4.705 4.550 -0.019 0.000 0.296 134 Y C 2.218 178.093 175.900 -0.042 0.000 1.154 134 Y CA 0.821 58.885 58.100 -0.060 0.000 1.325 134 Y CB 0.055 38.481 38.460 -0.057 0.000 1.007 134 Y HN 0.378 nan 8.280 nan 0.000 0.542 135 A N -1.387 121.492 122.820 0.097 0.000 2.150 135 A HA 0.315 4.627 4.320 -0.014 0.000 0.191 135 A C 0.118 177.735 177.584 0.054 0.000 1.591 135 A CA 0.018 52.115 52.037 0.101 0.000 1.142 135 A CB 0.662 19.798 19.000 0.227 0.000 1.326 135 A HN 0.042 nan 8.150 nan 0.000 0.470 136 I N 1.018 121.576 120.570 -0.019 0.000 2.411 136 I HA 0.313 4.474 4.170 -0.014 0.000 0.284 136 I C -2.213 173.846 176.117 -0.097 0.000 1.012 136 I CA -2.050 59.205 61.300 -0.076 0.000 1.119 136 I CB 1.059 38.946 38.000 -0.189 0.000 1.261 136 I HN -0.096 nan 8.210 nan 0.000 0.448 137 P HA -0.192 nan 4.420 nan 0.000 0.216 137 P C 1.437 178.681 177.300 -0.092 0.000 1.154 137 P CA 1.581 64.636 63.100 -0.075 0.000 0.865 137 P CB 0.377 32.047 31.700 -0.049 0.000 0.789 138 Q N -1.025 118.721 119.800 -0.091 0.000 2.124 138 Q HA -0.132 4.200 4.340 -0.014 0.000 0.202 138 Q C 2.215 178.135 176.000 -0.133 0.000 0.977 138 Q CA 1.630 57.377 55.803 -0.094 0.000 0.850 138 Q CB -0.613 28.080 28.738 -0.074 0.000 0.901 138 Q HN 0.213 nan 8.270 nan 0.000 0.429 139 A N 1.428 124.145 122.820 -0.172 0.000 1.897 139 A HA -0.197 4.114 4.320 -0.014 0.000 0.215 139 A C 1.999 179.450 177.584 -0.222 0.000 1.181 139 A CA 1.485 53.389 52.037 -0.221 0.000 0.620 139 A CB -0.398 18.438 19.000 -0.273 0.000 0.821 139 A HN 0.229 nan 8.150 nan 0.000 0.443 140 K N -0.087 120.196 120.400 -0.196 0.000 2.032 140 K HA -0.116 4.196 4.320 -0.014 0.000 0.209 140 K C 2.126 178.620 176.600 -0.178 0.000 1.048 140 K CA 1.398 57.567 56.287 -0.197 0.000 0.927 140 K CB -0.371 32.024 32.500 -0.175 0.000 0.712 140 K HN 0.324 nan 8.250 nan 0.000 0.441 141 A N 1.458 124.188 122.820 -0.151 0.000 1.877 141 A HA -0.155 4.157 4.320 -0.014 0.000 0.216 141 A C 2.090 179.566 177.584 -0.180 0.000 1.186 141 A CA 1.426 53.382 52.037 -0.135 0.000 0.620 141 A CB -0.704 18.236 19.000 -0.100 0.000 0.822 141 A HN 0.406 nan 8.150 nan 0.000 0.443 142 L N -0.052 121.042 121.223 -0.215 0.000 1.989 142 L HA -0.167 4.164 4.340 -0.014 0.000 0.211 142 L C 2.363 178.918 176.870 -0.525 0.000 1.071 142 L CA 1.918 56.556 54.840 -0.337 0.000 0.749 142 L CB -0.499 41.396 42.059 -0.274 0.000 0.890 142 L HN 0.427 nan 8.230 nan 0.000 0.431 143 L N -0.676 120.323 121.223 -0.373 0.000 2.093 143 L HA -0.163 4.168 4.340 -0.014 0.000 0.208 143 L C 2.943 179.690 176.870 -0.205 0.000 1.085 143 L CA 1.461 56.127 54.840 -0.290 0.000 0.755 143 L CB -1.332 40.609 42.059 -0.197 0.000 0.904 143 L HN 0.480 nan 8.230 nan 0.000 0.435 144 E N 0.731 120.822 120.200 -0.182 0.000 2.110 144 E HA -0.297 4.045 4.350 -0.014 0.000 0.193 144 E C 1.937 178.462 176.600 -0.125 0.000 0.988 144 E CA 1.528 57.852 56.400 -0.127 0.000 0.804 144 E CB -0.556 29.077 29.700 -0.113 0.000 0.745 144 E HN 0.576 nan 8.360 nan 0.000 0.458 145 E N -0.221 119.882 120.200 -0.161 0.000 2.047 145 E HA -0.158 4.184 4.350 -0.014 0.000 0.191 145 E C 1.928 178.468 176.600 -0.099 0.000 0.987 145 E CA 1.768 58.099 56.400 -0.117 0.000 0.799 145 E CB -0.446 29.195 29.700 -0.099 0.000 0.752 145 E HN 0.853 nan 8.360 nan 0.000 0.449 146 H N -0.504 118.375 119.070 -0.317 0.000 2.319 146 H HA -0.082 4.467 4.556 -0.012 0.000 0.299 146 H C 1.835 176.959 175.328 -0.340 0.000 1.092 146 H CA 0.900 56.622 56.048 -0.544 0.000 1.302 146 H CB 0.008 29.185 29.762 -0.976 0.000 1.373 146 H HN 0.184 nan 8.280 nan 0.000 0.497 147 N N 0.704 119.355 118.700 -0.082 0.000 2.120 147 N HA -0.130 4.602 4.740 -0.014 0.000 0.188 147 N C 1.593 177.016 175.510 -0.144 0.000 1.024 147 N CA 0.740 53.750 53.050 -0.067 0.000 0.852 147 N CB -0.364 38.145 38.487 0.037 0.000 1.003 147 N HN 0.367 nan 8.380 nan 0.000 0.424 148 N N 1.508 120.142 118.700 -0.109 0.000 2.104 148 N HA -0.083 4.649 4.740 -0.014 0.000 0.190 148 N C 1.228 176.674 175.510 -0.107 0.000 1.024 148 N CA 0.766 53.759 53.050 -0.095 0.000 0.853 148 N CB -0.479 37.965 38.487 -0.071 0.000 1.008 148 N HN 0.290 nan 8.380 nan 0.000 0.424 149 N N 0.655 119.260 118.700 -0.159 0.000 2.188 149 N HA -0.036 4.696 4.740 -0.014 0.000 0.184 149 N C 1.844 177.310 175.510 -0.074 0.000 1.018 149 N CA 0.507 53.449 53.050 -0.180 0.000 0.858 149 N CB -0.298 37.836 38.487 -0.589 0.000 0.989 149 N HN 0.282 nan 8.380 nan 0.000 0.426 150 L N 0.987 122.074 121.223 -0.227 0.000 2.072 150 L HA -0.048 4.284 4.340 -0.014 0.000 0.205 150 L C 2.154 178.778 176.870 -0.412 0.000 1.079 150 L CA 0.987 55.630 54.840 -0.328 0.000 0.752 150 L CB -0.204 41.339 42.059 -0.859 0.000 0.906 150 L HN 0.054 nan 8.230 nan 0.000 0.436 151 K N -0.063 120.106 120.400 -0.385 0.000 2.103 151 K HA -0.214 4.098 4.320 -0.014 0.000 0.207 151 K C 1.877 178.489 176.600 0.021 0.000 1.048 151 K CA 1.733 57.945 56.287 -0.125 0.000 0.930 151 K CB -0.232 32.227 32.500 -0.068 0.000 0.716 151 K HN 0.188 nan 8.250 nan 0.000 0.444 152 N N 1.122 119.846 118.700 0.040 0.000 2.171 152 N HA -0.131 4.601 4.740 -0.014 0.000 0.184 152 N C 1.670 177.282 175.510 0.170 0.000 1.021 152 N CA 0.601 53.735 53.050 0.141 0.000 0.854 152 N CB -0.137 38.424 38.487 0.124 0.000 0.994 152 N HN 0.034 nan 8.380 nan 0.000 0.426 153 L N 0.787 122.108 121.223 0.163 0.000 2.013 153 L HA -0.194 4.137 4.340 -0.014 0.000 0.212 153 L C 1.470 178.397 176.870 0.095 0.000 1.073 153 L CA 2.028 56.950 54.840 0.138 0.000 0.753 153 L CB -1.545 40.633 42.059 0.199 0.000 0.890 153 L HN 0.270 nan 8.230 nan 0.000 0.432 154 T N -0.643 114.000 114.554 0.149 0.000 2.684 154 T HA -0.269 4.073 4.350 -0.014 0.000 0.267 154 T C 1.660 176.307 174.700 -0.088 0.000 1.036 154 T CA 1.826 63.992 62.100 0.110 0.000 1.148 154 T CB -0.582 68.456 68.868 0.284 0.000 0.863 154 T HN 0.495 nan 8.240 nan 0.000 0.436 155 Y N 2.389 122.627 120.300 -0.104 0.000 2.114 155 Y HA -0.203 4.339 4.550 -0.013 0.000 0.282 155 Y C 2.197 178.021 175.900 -0.126 0.000 1.165 155 Y CA 1.357 59.396 58.100 -0.101 0.000 1.148 155 Y CB -0.379 38.068 38.460 -0.022 0.000 0.972 155 Y HN 0.116 nan 8.280 nan 0.000 0.504 156 K N -0.908 119.370 120.400 -0.203 0.000 2.063 156 K HA -0.208 4.103 4.320 -0.014 0.000 0.208 156 K C 2.248 178.673 176.600 -0.292 0.000 1.048 156 K CA 1.538 57.660 56.287 -0.273 0.000 0.928 156 K CB -0.655 31.761 32.500 -0.139 0.000 0.713 156 K HN 0.360 nan 8.250 nan 0.000 0.442 157 C N 1.137 120.192 119.300 -0.408 0.000 2.432 157 C HA -0.096 4.356 4.460 -0.014 0.000 0.277 157 C C 2.604 177.073 174.990 -0.869 0.000 1.249 157 C CA 0.559 59.167 59.018 -0.684 0.000 1.725 157 C CB -0.921 26.083 27.740 -1.226 0.000 2.028 157 C HN 0.410 nan 8.230 nan 0.000 0.477 158 L N 0.322 120.976 121.223 -0.947 0.000 2.012 158 L HA -0.198 4.133 4.340 -0.014 0.000 0.210 158 L C 2.575 179.223 176.870 -0.370 0.000 1.073 158 L CA 1.501 55.844 54.840 -0.829 0.000 0.748 158 L CB -0.669 40.864 42.059 -0.877 0.000 0.891 158 L HN 0.394 nan 8.230 nan 0.000 0.431 159 L N -1.777 119.314 121.223 -0.220 0.000 2.046 159 L HA -0.270 4.062 4.340 -0.014 0.000 0.208 159 L C 2.632 179.541 176.870 0.066 0.000 1.077 159 L CA 1.301 56.136 54.840 -0.008 0.000 0.747 159 L CB -0.703 41.241 42.059 -0.192 0.000 0.896 159 L HN 0.193 nan 8.230 nan 0.000 0.432 160 Y N -0.505 119.733 120.300 -0.103 0.000 2.224 160 Y HA -0.337 4.205 4.550 -0.014 0.000 0.289 160 Y C 2.591 178.525 175.900 0.057 0.000 1.146 160 Y CA 1.295 59.374 58.100 -0.035 0.000 1.182 160 Y CB -0.497 37.926 38.460 -0.062 0.000 0.983 160 Y HN 0.103 nan 8.280 nan 0.000 0.524 161 Y N 0.391 120.701 120.300 0.018 0.000 2.193 161 Y HA -0.287 4.255 4.550 -0.014 0.000 0.285 161 Y C 2.353 178.229 175.900 -0.039 0.000 1.166 161 Y CA 2.153 60.273 58.100 0.035 0.000 1.181 161 Y CB -0.317 38.264 38.460 0.201 0.000 0.976 161 Y HN 0.220 nan 8.280 nan 0.000 0.520 162 S N -2.075 113.703 115.700 0.131 0.000 2.578 162 S HA 0.155 4.617 4.470 -0.014 0.000 0.231 162 S C 0.210 174.805 174.600 -0.008 0.000 0.994 162 S CA 0.222 58.472 58.200 0.084 0.000 0.956 162 S CB 0.215 63.583 63.200 0.279 0.000 0.870 162 S HN 0.479 nan 8.310 nan 0.000 0.494 163 D N 1.381 121.734 120.400 -0.078 0.000 2.800 163 D HA -0.135 4.497 4.640 -0.014 0.000 0.232 163 D C -0.355 175.939 176.300 -0.010 0.000 1.137 163 D CA 0.804 54.751 54.000 -0.087 0.000 0.718 163 D CB -0.975 39.749 40.800 -0.126 0.000 1.084 163 D HN 0.654 nan 8.370 nan 0.000 0.432 164 Q N -0.935 118.884 119.800 0.032 0.000 2.260 164 Q HA 0.552 4.884 4.340 -0.014 0.000 0.238 164 Q C 1.230 177.238 176.000 0.012 0.000 0.948 164 Q CA 0.122 55.944 55.803 0.031 0.000 0.895 164 Q CB 1.187 29.960 28.738 0.059 0.000 1.218 164 Q HN 0.166 nan 8.270 nan 0.000 0.470 165 A N 0.947 123.772 122.820 0.008 0.000 1.903 165 A HA 0.430 4.742 4.320 -0.014 0.000 0.213 165 A C 0.413 178.002 177.584 0.009 0.000 1.185 165 A CA 1.190 53.230 52.037 0.006 0.000 0.628 165 A CB 0.269 19.277 19.000 0.014 0.000 0.830 165 A HN 0.664 nan 8.150 nan 0.000 0.446 166 A N -0.934 121.905 122.820 0.031 0.000 2.594 166 A HA 0.597 4.909 4.320 -0.014 0.000 0.296 166 A C -1.486 176.156 177.584 0.096 0.000 1.061 166 A CA -0.474 51.627 52.037 0.107 0.000 0.689 166 A CB 0.951 20.024 19.000 0.121 0.000 1.280 166 A HN 0.208 nan 8.150 nan 0.000 0.406 167 N N 2.042 120.868 118.700 0.210 0.000 2.655 167 N HA 0.334 5.066 4.740 -0.014 0.000 0.277 167 N C -2.740 172.843 175.510 0.122 0.000 1.177 167 N CA -1.119 51.960 53.050 0.048 0.000 0.882 167 N CB 2.350 40.712 38.487 -0.209 0.000 1.481 167 N HN 0.089 nan 8.380 nan 0.000 0.547 168 P HA -0.127 nan 4.420 nan 0.000 0.216 168 P C 1.441 178.726 177.300 -0.026 0.000 1.150 168 P CA 1.454 64.540 63.100 -0.022 0.000 0.837 168 P CB 0.334 32.011 31.700 -0.038 0.000 0.786 169 S N -1.717 113.953 115.700 -0.050 0.000 2.399 169 S HA -0.156 4.306 4.470 -0.014 0.000 0.231 169 S C 1.803 176.473 174.600 0.116 0.000 1.022 169 S CA 1.036 59.217 58.200 -0.032 0.000 0.983 169 S CB -1.496 61.662 63.200 -0.070 0.000 0.803 169 S HN -0.084 nan 8.310 nan 0.000 0.480 170 F N 2.114 122.095 119.950 0.053 0.000 2.259 170 F HA 0.281 4.800 4.527 -0.014 0.000 0.298 170 F C 2.395 178.259 175.800 0.107 0.000 1.088 170 F CA 0.277 58.343 58.000 0.110 0.000 1.358 170 F CB -0.874 38.246 39.000 0.199 0.000 1.040 170 F HN 0.279 nan 8.300 nan 0.000 0.505 171 K N -0.073 120.399 120.400 0.120 0.000 2.026 171 K HA -0.141 4.171 4.320 -0.014 0.000 0.208 171 K C 1.997 178.514 176.600 -0.138 0.000 1.048 171 K CA 1.868 57.975 56.287 -0.299 0.000 0.929 171 K CB -0.177 32.006 32.500 -0.528 0.000 0.713 171 K HN 0.112 nan 8.250 nan 0.000 0.439 172 T N 1.765 116.266 114.554 -0.089 0.000 2.708 172 T HA -0.162 4.180 4.350 -0.014 0.000 0.266 172 T C 1.650 176.286 174.700 -0.107 0.000 1.037 172 T CA 1.294 63.336 62.100 -0.096 0.000 1.146 172 T CB -0.221 68.591 68.868 -0.094 0.000 0.865 172 T HN 0.146 nan 8.240 nan 0.000 0.435 173 L N 2.057 123.223 121.223 -0.094 0.000 2.042 173 L HA -0.113 4.219 4.340 -0.014 0.000 0.210 173 L C 2.627 179.456 176.870 -0.069 0.000 1.076 173 L CA 2.252 57.009 54.840 -0.139 0.000 0.749 173 L CB -1.024 40.960 42.059 -0.125 0.000 0.893 173 L HN 0.368 nan 8.230 nan 0.000 0.432 174 S N -0.812 114.887 115.700 -0.002 0.000 2.383 174 S HA -0.219 4.243 4.470 -0.014 0.000 0.229 174 S C 2.053 176.689 174.600 0.059 0.000 1.030 174 S CA 1.415 59.645 58.200 0.050 0.000 1.002 174 S CB -1.089 62.164 63.200 0.089 0.000 0.829 174 S HN 0.446 nan 8.310 nan 0.000 0.467 175 L N 1.884 123.101 121.223 -0.010 0.000 2.005 175 L HA 0.029 4.361 4.340 -0.014 0.000 0.207 175 L C 2.567 179.413 176.870 -0.040 0.000 1.072 175 L CA 1.771 56.608 54.840 -0.006 0.000 0.744 175 L CB -1.434 40.595 42.059 -0.050 0.000 0.895 175 L HN 0.329 nan 8.230 nan 0.000 0.433 176 V N -0.477 119.342 119.914 -0.159 0.000 2.295 176 V HA -0.259 3.853 4.120 -0.014 0.000 0.246 176 V C 2.766 178.554 176.094 -0.510 0.000 1.049 176 V CA 1.563 63.622 62.300 -0.402 0.000 1.024 176 V CB -0.479 31.070 31.823 -0.457 0.000 0.648 176 V HN 0.287 nan 8.190 nan 0.000 0.447 177 V N -0.946 118.835 119.914 -0.222 0.000 2.295 177 V HA -0.263 3.849 4.120 -0.014 0.000 0.246 177 V C 2.161 178.316 176.094 0.101 0.000 1.049 177 V CA 2.413 64.693 62.300 -0.035 0.000 1.024 177 V CB -0.657 31.239 31.823 0.123 0.000 0.648 177 V HN 0.546 nan 8.190 nan 0.000 0.447 178 F N 1.053 121.035 119.950 0.054 0.000 2.234 178 F HA -0.131 4.387 4.527 -0.015 0.000 0.299 178 F C 2.129 177.995 175.800 0.109 0.000 1.087 178 F CA 1.608 59.675 58.000 0.111 0.000 1.340 178 F CB -0.246 38.824 39.000 0.118 0.000 1.031 178 F HN 0.218 nan 8.300 nan 0.000 0.500 179 D N -0.271 120.199 120.400 0.117 0.000 2.149 179 D HA -0.185 4.447 4.640 -0.014 0.000 0.198 179 D C 2.256 178.684 176.300 0.212 0.000 0.990 179 D CA 1.270 55.343 54.000 0.122 0.000 0.839 179 D CB -0.376 40.482 40.800 0.096 0.000 0.948 179 D HN 0.195 nan 8.370 nan 0.000 0.460 180 F N 0.621 120.558 119.950 -0.021 0.000 2.128 180 F HA 0.052 4.570 4.527 -0.015 0.000 0.295 180 F C 2.419 178.161 175.800 -0.097 0.000 1.100 180 F CA -0.062 57.921 58.000 -0.029 0.000 1.260 180 F CB -1.047 37.962 39.000 0.015 0.000 1.009 180 F HN -0.040 nan 8.300 nan 0.000 0.476 181 I N -0.747 119.837 120.570 0.023 0.000 2.151 181 I HA -0.371 3.791 4.170 -0.014 0.000 0.243 181 I C 2.713 178.668 176.117 -0.270 0.000 1.080 181 I CA 1.794 62.982 61.300 -0.185 0.000 1.339 181 I CB -0.625 37.160 38.000 -0.358 0.000 1.039 181 I HN 0.098 nan 8.210 nan 0.000 0.409 182 S N 0.302 115.750 115.700 -0.419 0.000 2.382 182 S HA -0.169 4.293 4.470 -0.014 0.000 0.228 182 S C 2.170 176.757 174.600 -0.021 0.000 1.027 182 S CA 1.345 59.405 58.200 -0.234 0.000 0.991 182 S CB -0.215 62.889 63.200 -0.160 0.000 0.823 182 S HN 0.476 nan 8.310 nan 0.000 0.469 183 A N 1.069 123.900 122.820 0.017 0.000 1.933 183 A HA 0.011 4.323 4.320 -0.014 0.000 0.218 183 A C 2.127 179.736 177.584 0.042 0.000 1.175 183 A CA 1.587 53.657 52.037 0.056 0.000 0.628 183 A CB -0.768 18.265 19.000 0.056 0.000 0.814 183 A HN 0.566 nan 8.150 nan 0.000 0.444 184 L N -0.222 121.003 121.223 0.004 0.000 2.027 184 L HA -0.072 4.260 4.340 -0.014 0.000 0.206 184 L C 2.390 179.272 176.870 0.019 0.000 1.074 184 L CA 1.739 56.575 54.840 -0.007 0.000 0.745 184 L CB -0.473 41.567 42.059 -0.032 0.000 0.898 184 L HN 0.143 nan 8.230 nan 0.000 0.433 185 V N 0.084 120.004 119.914 0.010 0.000 2.287 185 V HA -0.331 3.781 4.120 -0.014 0.000 0.248 185 V C 2.287 178.450 176.094 0.114 0.000 1.053 185 V CA 2.091 64.413 62.300 0.036 0.000 1.027 185 V CB -0.848 30.986 31.823 0.018 0.000 0.646 185 V HN 0.465 nan 8.190 nan 0.000 0.447 186 D N -0.477 120.031 120.400 0.180 0.000 2.117 186 D HA -0.177 4.454 4.640 -0.014 0.000 0.197 186 D C 2.181 178.709 176.300 0.380 0.000 0.987 186 D CA 1.465 55.663 54.000 0.330 0.000 0.829 186 D CB -0.238 40.746 40.800 0.306 0.000 0.961 186 D HN 0.525 nan 8.370 nan 0.000 0.460 187 E N 0.489 120.863 120.200 0.290 0.000 2.085 187 E HA -0.131 4.210 4.350 -0.014 0.000 0.194 187 E C 2.082 178.896 176.600 0.357 0.000 0.994 187 E CA 0.890 57.483 56.400 0.322 0.000 0.801 187 E CB -0.326 29.444 29.700 0.117 0.000 0.743 187 E HN 0.271 nan 8.360 nan 0.000 0.453 188 L N -0.424 120.919 121.223 0.201 0.000 2.131 188 L HA -0.040 4.292 4.340 -0.014 0.000 0.206 188 L C 2.396 179.346 176.870 0.133 0.000 1.087 188 L CA 0.595 55.532 54.840 0.162 0.000 0.767 188 L CB -0.200 41.892 42.059 0.055 0.000 0.917 188 L HN 0.203 nan 8.230 nan 0.000 0.441 189 L N -1.912 119.350 121.223 0.065 0.000 2.102 189 L HA -0.110 4.222 4.340 -0.014 0.000 0.202 189 L C 1.532 178.251 176.870 -0.251 0.000 1.076 189 L CA 1.083 55.831 54.840 -0.154 0.000 0.761 189 L CB -0.144 41.711 42.059 -0.341 0.000 0.921 189 L HN 0.211 nan 8.230 nan 0.000 0.444 190 Y N -1.721 118.582 120.300 0.006 0.000 2.524 190 Y HA 0.233 4.776 4.550 -0.011 0.000 0.266 190 Y C 0.352 175.981 175.900 -0.451 0.000 1.180 190 Y CA -0.383 57.607 58.100 -0.183 0.000 1.244 190 Y CB 0.092 38.421 38.460 -0.218 0.000 1.125 190 Y HN 0.105 nan 8.280 nan 0.000 0.524 191 H N -0.544 118.592 119.070 0.110 0.000 2.821 191 H HA 0.456 5.003 4.556 -0.014 0.000 0.373 191 H C -0.192 175.045 175.328 -0.152 0.000 1.165 191 H CA -0.527 55.507 56.048 -0.024 0.000 1.154 191 H CB 1.405 31.145 29.762 -0.038 0.000 1.765 191 H HN 0.180 nan 8.280 nan 0.000 0.549 192 E N 2.623 122.751 120.200 -0.120 0.000 2.290 192 E HA 0.278 4.620 4.350 -0.014 0.000 0.277 192 E C -0.739 175.619 176.600 -0.403 0.000 1.035 192 E CA -0.307 55.999 56.400 -0.157 0.000 0.873 192 E CB 0.511 30.164 29.700 -0.080 0.000 1.029 192 E HN 0.526 nan 8.360 nan 0.000 0.419 193 H N 0.520 119.625 119.070 0.058 0.000 2.961 193 H HA 0.415 4.963 4.556 -0.014 0.000 0.371 193 H C 0.200 175.549 175.328 0.034 0.000 1.190 193 H CA -0.172 55.903 56.048 0.044 0.000 1.138 193 H CB 1.776 31.565 29.762 0.044 0.000 1.816 193 H HN 0.728 nan 8.280 nan 0.000 0.551 194 T N -1.479 113.173 114.554 0.163 0.000 2.802 194 T HA 0.149 4.490 4.350 -0.014 0.000 0.305 194 T C 1.655 176.412 174.700 0.096 0.000 1.053 194 T CA 0.240 62.399 62.100 0.098 0.000 1.058 194 T CB 0.620 69.532 68.868 0.072 0.000 0.988 194 T HN 0.763 nan 8.240 nan 0.000 0.539 195 Q N 0.549 120.388 119.800 0.065 0.000 2.112 195 Q HA -0.077 4.255 4.340 -0.014 0.000 0.206 195 Q C 2.603 178.644 176.000 0.068 0.000 0.987 195 Q CA 2.887 58.724 55.803 0.057 0.000 0.858 195 Q CB -1.963 26.794 28.738 0.031 0.000 0.905 195 Q HN 1.083 nan 8.270 nan 0.000 0.420 196 E N 0.093 120.327 120.200 0.057 0.000 2.072 196 E HA -0.015 4.327 4.350 -0.014 0.000 0.191 196 E C 2.109 178.759 176.600 0.083 0.000 0.985 196 E CA 2.226 58.666 56.400 0.067 0.000 0.801 196 E CB -1.132 28.593 29.700 0.041 0.000 0.750 196 E HN 0.985 nan 8.360 nan 0.000 0.452 197 E N 0.336 120.572 120.200 0.060 0.000 2.106 197 E HA 0.228 4.570 4.350 -0.014 0.000 0.192 197 E C 2.492 179.056 176.600 -0.060 0.000 0.984 197 E CA 1.693 58.104 56.400 0.018 0.000 0.806 197 E CB -0.868 28.871 29.700 0.065 0.000 0.750 197 E HN 0.869 nan 8.360 nan 0.000 0.458 198 A N 0.164 122.976 122.820 -0.013 0.000 1.933 198 A HA -0.128 4.184 4.320 -0.014 0.000 0.218 198 A C 2.221 179.793 177.584 -0.020 0.000 1.175 198 A CA 2.080 54.088 52.037 -0.049 0.000 0.628 198 A CB -0.706 18.319 19.000 0.042 0.000 0.814 198 A HN 0.743 nan 8.150 nan 0.000 0.444 199 H N -0.570 118.475 119.070 -0.040 0.000 2.353 199 H HA -0.108 4.440 4.556 -0.014 0.000 0.300 199 H C 2.135 177.437 175.328 -0.043 0.000 1.090 199 H CA 2.111 58.139 56.048 -0.033 0.000 1.327 199 H CB 0.018 29.769 29.762 -0.019 0.000 1.383 199 H HN 0.368 nan 8.280 nan 0.000 0.508 200 Q N 0.099 119.840 119.800 -0.098 0.000 2.123 200 Q HA -0.065 4.267 4.340 -0.014 0.000 0.199 200 Q C 2.713 178.615 176.000 -0.164 0.000 0.966 200 Q CA 1.233 56.951 55.803 -0.142 0.000 0.845 200 Q CB -0.053 28.661 28.738 -0.040 0.000 0.907 200 Q HN 0.585 nan 8.270 nan 0.000 0.439 201 I N 0.869 121.341 120.570 -0.165 0.000 2.127 201 I HA -0.305 3.857 4.170 -0.014 0.000 0.241 201 I C 2.597 178.622 176.117 -0.153 0.000 1.075 201 I CA 1.282 62.478 61.300 -0.172 0.000 1.334 201 I CB -0.308 37.543 38.000 -0.247 0.000 1.040 201 I HN 0.166 nan 8.210 nan 0.000 0.405 202 K N 1.396 121.699 120.400 -0.161 0.000 2.063 202 K HA -0.271 4.041 4.320 -0.014 0.000 0.208 202 K C 2.496 179.001 176.600 -0.159 0.000 1.048 202 K CA 2.320 58.522 56.287 -0.141 0.000 0.928 202 K CB -0.131 32.295 32.500 -0.123 0.000 0.713 202 K HN 0.255 nan 8.250 nan 0.000 0.442 203 K N 0.225 120.479 120.400 -0.243 0.000 2.001 203 K HA -0.102 4.210 4.320 -0.014 0.000 0.208 203 K C 2.106 178.633 176.600 -0.122 0.000 1.048 203 K CA 2.144 58.304 56.287 -0.212 0.000 0.932 203 K CB -1.568 30.749 32.500 -0.305 0.000 0.715 203 K HN 0.366 nan 8.250 nan 0.000 0.437 204 T N 0.132 114.617 114.554 -0.116 0.000 2.684 204 T HA -0.079 4.263 4.350 -0.014 0.000 0.267 204 T C 2.200 176.863 174.700 -0.062 0.000 1.036 204 T CA 1.396 63.449 62.100 -0.078 0.000 1.148 204 T CB -0.728 68.093 68.868 -0.078 0.000 0.863 204 T HN 0.681 nan 8.240 nan 0.000 0.436 205 G N 2.070 110.826 108.800 -0.072 0.000 2.459 205 G HA2 -0.182 3.769 3.960 -0.014 0.000 0.217 205 G HA3 -0.182 3.769 3.960 -0.014 0.000 0.217 205 G C 1.478 176.367 174.900 -0.019 0.000 1.183 205 G CA 0.654 45.723 45.100 -0.050 0.000 0.776 205 G HN 0.379 nan 8.290 nan 0.000 0.552 206 I N 1.691 122.243 120.570 -0.030 0.000 2.127 206 I HA -0.121 4.041 4.170 -0.014 0.000 0.241 206 I C 2.306 178.431 176.117 0.013 0.000 1.075 206 I CA 1.462 62.758 61.300 -0.005 0.000 1.334 206 I CB -1.014 36.971 38.000 -0.024 0.000 1.040 206 I HN 0.122 nan 8.210 nan 0.000 0.405 207 D N 0.766 121.161 120.400 -0.008 0.000 2.144 207 D HA -0.117 4.515 4.640 -0.014 0.000 0.199 207 D C 2.391 178.701 176.300 0.016 0.000 0.984 207 D CA 1.222 55.222 54.000 0.000 0.000 0.834 207 D CB -0.097 40.694 40.800 -0.014 0.000 0.955 207 D HN 0.207 nan 8.370 nan 0.000 0.465 208 S N 0.110 115.819 115.700 0.015 0.000 2.371 208 S HA -0.008 4.453 4.470 -0.014 0.000 0.224 208 S C 2.157 176.805 174.600 0.081 0.000 1.029 208 S CA 0.370 58.589 58.200 0.032 0.000 0.978 208 S CB -0.086 63.119 63.200 0.008 0.000 0.833 208 S HN 0.216 nan 8.310 nan 0.000 0.466 209 L N 1.126 122.410 121.223 0.101 0.000 2.156 209 L HA -0.100 4.232 4.340 -0.014 0.000 0.208 209 L C 2.287 179.252 176.870 0.157 0.000 1.095 209 L CA 1.077 56.018 54.840 0.168 0.000 0.770 209 L CB -0.438 41.729 42.059 0.181 0.000 0.914 209 L HN 0.235 nan 8.230 nan 0.000 0.439 210 D N 0.168 120.632 120.400 0.108 0.000 2.097 210 D HA -0.229 4.403 4.640 -0.014 0.000 0.195 210 D C 2.091 178.417 176.300 0.044 0.000 0.989 210 D CA 1.114 55.158 54.000 0.073 0.000 0.827 210 D CB 0.076 40.900 40.800 0.041 0.000 0.966 210 D HN 0.081 nan 8.370 nan 0.000 0.456 211 L N 0.307 121.555 121.223 0.042 0.000 2.017 211 L HA -0.067 4.265 4.340 -0.014 0.000 0.208 211 L C 2.232 179.121 176.870 0.032 0.000 1.073 211 L CA 1.416 56.269 54.840 0.022 0.000 0.745 211 L CB -0.492 41.578 42.059 0.018 0.000 0.894 211 L HN 0.181 nan 8.230 nan 0.000 0.432 212 I N -0.731 119.893 120.570 0.090 0.000 2.118 212 I HA -0.383 3.779 4.170 -0.014 0.000 0.241 212 I C 2.412 178.636 176.117 0.179 0.000 1.070 212 I CA 1.926 63.317 61.300 0.152 0.000 1.327 212 I CB -0.358 37.794 38.000 0.253 0.000 1.034 212 I HN 0.256 nan 8.210 nan 0.000 0.405 213 I N 0.408 121.076 120.570 0.162 0.000 2.226 213 I HA -0.285 3.876 4.170 -0.014 0.000 0.245 213 I C 2.409 178.555 176.117 0.047 0.000 1.100 213 I CA 1.492 62.882 61.300 0.149 0.000 1.374 213 I CB -0.322 37.763 38.000 0.141 0.000 1.057 213 I HN 0.150 nan 8.210 nan 0.000 0.413 214 K N 0.516 120.900 120.400 -0.027 0.000 2.283 214 K HA -0.128 4.184 4.320 -0.014 0.000 0.202 214 K C 2.139 178.695 176.600 -0.073 0.000 1.048 214 K CA 1.565 57.799 56.287 -0.089 0.000 0.948 214 K CB -0.153 32.296 32.500 -0.085 0.000 0.742 214 K HN 0.382 nan 8.250 nan 0.000 0.458 215 S N -0.466 115.170 115.700 -0.106 0.000 2.481 215 S HA -0.110 4.352 4.470 -0.014 0.000 0.231 215 S C 1.491 175.874 174.600 -0.361 0.000 0.996 215 S CA 0.627 58.673 58.200 -0.257 0.000 0.942 215 S CB -0.191 62.782 63.200 -0.377 0.000 0.768 215 S HN 0.353 nan 8.310 nan 0.000 0.520 216 Y N 0.649 120.984 120.300 0.059 0.000 2.444 216 Y HA 0.486 5.028 4.550 -0.013 0.000 0.252 216 Y C 1.135 177.162 175.900 0.212 0.000 1.091 216 Y CA -0.824 57.355 58.100 0.132 0.000 1.276 216 Y CB 0.200 38.755 38.460 0.158 0.000 1.170 216 Y HN 0.134 nan 8.280 nan 0.000 0.517 217 L N 0.000 121.346 121.223 0.205 0.000 2.949 217 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 217 L CA 0.000 54.943 54.840 0.171 0.000 0.813 217 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502