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 1sxg_1_F DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATMY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNMLGKQVDG IIFMSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE MALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STMVRPQLTS VVQPMYDIGA VAMRLLTKYM DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.615 174.700 -0.141 0.000 1.109 60 T CA 0.000 61.978 62.100 -0.204 0.000 1.349 60 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 61 T N 0.614 115.058 114.554 -0.183 0.000 2.831 61 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 61 T C -0.227 174.568 174.700 0.157 0.000 1.070 61 T CA -0.307 61.800 62.100 0.013 0.000 1.010 61 T CB 1.981 70.903 68.868 0.090 0.000 1.264 61 T HN 0.155 nan 8.240 nan 0.000 0.532 62 T N -1.413 113.237 114.554 0.159 0.000 2.895 62 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 62 T C -0.432 174.356 174.700 0.147 0.000 1.014 62 T CA -0.697 61.497 62.100 0.157 0.000 1.037 62 T CB 1.308 70.225 68.868 0.081 0.000 1.006 62 T HN 1.244 nan 8.240 nan 0.000 0.468 63 V N 1.592 121.563 119.914 0.096 0.000 2.709 63 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 63 V C 0.135 176.231 176.094 0.003 0.000 1.062 63 V CA -0.173 62.133 62.300 0.009 0.000 0.901 63 V CB 1.486 33.244 31.823 -0.107 0.000 1.003 63 V HN 1.357 nan 8.190 nan 0.000 0.425 64 G N 4.255 113.051 108.800 -0.007 0.000 2.425 64 G HA2 0.619 4.579 3.960 -0.000 0.000 0.302 64 G HA3 0.619 4.579 3.960 -0.000 0.000 0.302 64 G C -1.135 173.764 174.900 -0.001 0.000 1.159 64 G CA -0.559 44.538 45.100 -0.004 0.000 0.865 64 G HN 1.111 nan 8.290 nan 0.000 0.515 65 V N 2.011 121.929 119.914 0.007 0.000 2.577 65 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 65 V C -0.306 175.806 176.094 0.030 0.000 1.042 65 V CA -0.516 61.797 62.300 0.021 0.000 0.872 65 V CB 1.710 33.538 31.823 0.008 0.000 0.998 65 V HN 0.647 nan 8.190 nan 0.000 0.423 66 I N 6.790 127.415 120.570 0.091 0.000 2.388 66 I HA 0.425 4.595 4.170 -0.000 0.000 0.281 66 I C -0.385 175.772 176.117 0.065 0.000 1.046 66 I CA -0.360 61.010 61.300 0.116 0.000 1.187 66 I CB 0.982 39.128 38.000 0.243 0.000 1.351 66 I HN 0.514 nan 8.210 nan 0.000 0.472 67 I N 5.867 126.388 120.570 -0.081 0.000 2.648 67 I HA 0.530 4.700 4.170 -0.000 0.000 0.304 67 I C -2.136 173.796 176.117 -0.308 0.000 1.009 67 I CA -2.619 58.507 61.300 -0.290 0.000 1.114 67 I CB 1.462 39.215 38.000 -0.411 0.000 1.293 67 I HN 0.143 nan 8.210 nan 0.000 0.449 68 P HA -0.061 nan 4.420 nan 0.000 0.217 68 P C -0.148 177.029 177.300 -0.203 0.000 1.151 68 P CA 1.209 64.139 63.100 -0.283 0.000 0.828 68 P CB 0.356 31.891 31.700 -0.274 0.000 0.788 69 D N -1.387 118.863 120.400 -0.249 0.000 2.354 69 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 69 D C 0.410 176.736 176.300 0.043 0.000 1.361 69 D CA -0.557 53.414 54.000 -0.047 0.000 0.992 69 D CB 0.215 41.037 40.800 0.036 0.000 1.409 69 D HN -0.305 nan 8.370 nan 0.000 0.573 70 I N 2.903 123.481 120.570 0.013 0.000 2.361 70 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 70 I C 1.938 178.107 176.117 0.087 0.000 1.133 70 I CA 1.932 63.264 61.300 0.053 0.000 1.413 70 I CB -0.056 37.955 38.000 0.019 0.000 1.073 70 I HN 0.498 nan 8.210 nan 0.000 0.424 71 S N -0.806 114.938 115.700 0.074 0.000 2.555 71 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 71 S C 1.014 175.670 174.600 0.094 0.000 0.978 71 S CA -0.048 58.193 58.200 0.069 0.000 0.934 71 S CB -1.222 62.007 63.200 0.049 0.000 0.766 71 S HN 0.639 nan 8.310 nan 0.000 0.533 72 N N 1.601 120.393 118.700 0.152 0.000 2.458 72 N HA 0.133 4.873 4.740 -0.000 0.000 0.270 72 N C 1.585 177.179 175.510 0.140 0.000 1.102 72 N CA -0.346 52.806 53.050 0.170 0.000 0.967 72 N CB 0.545 39.205 38.487 0.289 0.000 1.078 72 N HN 0.208 nan 8.380 nan 0.000 0.471 73 I N 3.023 123.651 120.570 0.095 0.000 2.264 73 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 73 I C 1.620 177.753 176.117 0.025 0.000 1.111 73 I CA 1.310 62.646 61.300 0.061 0.000 1.382 73 I CB -1.771 36.262 38.000 0.055 0.000 1.060 73 I HN 0.609 nan 8.210 nan 0.000 0.418 74 F N 1.957 121.849 119.950 -0.096 0.000 2.091 74 F HA -0.284 4.243 4.527 0.000 0.000 0.299 74 F C 2.162 177.825 175.800 -0.227 0.000 1.103 74 F CA 1.909 59.782 58.000 -0.210 0.000 1.228 74 F CB -0.506 38.254 39.000 -0.399 0.000 0.984 74 F HN -0.014 nan 8.300 nan 0.000 0.477 75 Y N -0.047 120.228 120.300 -0.040 0.000 2.546 75 Y HA 0.199 4.749 4.550 -0.000 0.000 0.287 75 Y C 2.159 177.994 175.900 -0.107 0.000 1.158 75 Y CA 0.213 58.249 58.100 -0.107 0.000 1.307 75 Y CB -1.172 37.306 38.460 0.030 0.000 1.036 75 Y HN 0.178 nan 8.280 nan 0.000 0.532 76 A N 0.181 123.014 122.820 0.022 0.000 1.840 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 76 A C 2.211 179.785 177.584 -0.017 0.000 1.198 76 A CA 1.402 53.451 52.037 0.020 0.000 0.608 76 A CB -0.412 18.601 19.000 0.021 0.000 0.839 76 A HN 0.232 nan 8.150 nan 0.000 0.443 77 E N -0.126 120.033 120.200 -0.068 0.000 2.086 77 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 77 E C 2.052 178.613 176.600 -0.065 0.000 1.012 77 E CA 1.295 57.666 56.400 -0.047 0.000 0.812 77 E CB -0.525 29.114 29.700 -0.100 0.000 0.743 77 E HN 0.603 nan 8.360 nan 0.000 0.453 78 L N 0.380 121.505 121.223 -0.163 0.000 1.989 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 78 L C 2.467 179.294 176.870 -0.072 0.000 1.071 78 L CA 1.522 56.283 54.840 -0.132 0.000 0.749 78 L CB -0.389 41.604 42.059 -0.110 0.000 0.890 78 L HN 0.088 nan 8.230 nan 0.000 0.431 79 A N -0.625 122.183 122.820 -0.020 0.000 2.024 79 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 79 A C 2.339 179.919 177.584 -0.007 0.000 1.164 79 A CA 1.900 53.935 52.037 -0.004 0.000 0.643 79 A CB -0.625 18.388 19.000 0.022 0.000 0.806 79 A HN 0.436 nan 8.150 nan 0.000 0.451 80 R N -0.752 119.752 120.500 0.007 0.000 2.062 80 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 80 R C 2.321 178.621 176.300 0.001 0.000 1.128 80 R CA 1.321 57.459 56.100 0.063 0.000 0.960 80 R CB -0.652 29.739 30.300 0.152 0.000 0.855 80 R HN 0.432 nan 8.270 nan 0.000 0.432 81 G N 1.157 109.823 108.800 -0.222 0.000 2.440 81 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 81 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 81 G C 1.440 176.145 174.900 -0.326 0.000 1.154 81 G CA 1.009 45.686 45.100 -0.705 0.000 0.767 81 G HN 0.267 nan 8.290 nan 0.000 0.552 82 I N 0.178 120.646 120.570 -0.170 0.000 2.142 82 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 82 I C 2.688 178.786 176.117 -0.032 0.000 1.078 82 I CA 1.518 62.765 61.300 -0.089 0.000 1.343 82 I CB -0.288 37.679 38.000 -0.054 0.000 1.046 82 I HN 0.162 nan 8.210 nan 0.000 0.405 83 E N 1.147 121.344 120.200 -0.004 0.000 2.085 83 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 83 E C 1.624 178.262 176.600 0.064 0.000 0.994 83 E CA 1.797 58.219 56.400 0.037 0.000 0.801 83 E CB -0.018 29.708 29.700 0.043 0.000 0.743 83 E HN 0.391 nan 8.360 nan 0.000 0.453 84 D N -0.316 120.125 120.400 0.069 0.000 2.092 84 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 84 D C 1.716 178.083 176.300 0.111 0.000 0.994 84 D CA 1.091 55.157 54.000 0.109 0.000 0.828 84 D CB -0.102 40.813 40.800 0.192 0.000 0.963 84 D HN 0.177 nan 8.370 nan 0.000 0.450 85 I N 0.845 121.473 120.570 0.096 0.000 2.361 85 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 85 I C 2.326 178.596 176.117 0.255 0.000 1.133 85 I CA 0.712 62.115 61.300 0.171 0.000 1.413 85 I CB -1.297 36.775 38.000 0.121 0.000 1.073 85 I HN -0.069 nan 8.210 nan 0.000 0.424 86 A N 1.432 124.353 122.820 0.169 0.000 1.845 86 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 86 A C 2.480 180.209 177.584 0.242 0.000 1.195 86 A CA 2.884 55.052 52.037 0.219 0.000 0.616 86 A CB -1.285 17.797 19.000 0.138 0.000 0.832 86 A HN 0.519 nan 8.150 nan 0.000 0.443 87 T N -2.384 112.261 114.554 0.152 0.000 2.803 87 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 87 T C 1.865 176.621 174.700 0.092 0.000 1.052 87 T CA 1.834 63.999 62.100 0.108 0.000 1.136 87 T CB -0.465 68.449 68.868 0.076 0.000 0.864 87 T HN 0.386 nan 8.240 nan 0.000 0.467 88 M N -0.331 119.330 119.600 0.101 0.000 2.132 88 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 88 M C 0.958 177.227 176.300 -0.052 0.000 1.065 88 M CA 1.543 56.846 55.300 0.004 0.000 1.122 88 M CB -0.044 32.547 32.600 -0.016 0.000 1.365 88 M HN 0.310 nan 8.290 nan 0.000 0.411 89 Y N 0.918 121.285 120.300 0.111 0.000 2.532 89 Y HA 0.220 4.770 4.550 0.000 0.000 0.283 89 Y C 0.004 175.925 175.900 0.036 0.000 1.181 89 Y CA -0.072 58.107 58.100 0.132 0.000 1.256 89 Y CB -0.067 38.578 38.460 0.309 0.000 1.112 89 Y HN 0.155 nan 8.280 nan 0.000 0.521 90 K N 0.193 120.668 120.400 0.125 0.000 3.451 90 K HA -0.262 4.058 4.320 -0.000 0.000 0.273 90 K C -1.461 175.095 176.600 -0.073 0.000 0.944 90 K CA 0.515 56.810 56.287 0.014 0.000 0.734 90 K CB -1.677 30.793 32.500 -0.051 0.000 1.437 90 K HN 0.320 nan 8.250 nan 0.000 0.454 91 Y N 0.254 120.604 120.300 0.083 0.000 2.446 91 Y HA 0.304 4.854 4.550 0.000 0.000 0.345 91 Y C 0.896 176.822 175.900 0.042 0.000 0.984 91 Y CA -0.916 57.219 58.100 0.059 0.000 1.058 91 Y CB 1.614 40.108 38.460 0.057 0.000 1.220 91 Y HN 0.136 nan 8.280 nan 0.000 0.455 92 N N 1.968 120.798 118.700 0.217 0.000 2.408 92 N HA 0.482 5.222 4.740 -0.000 0.000 0.260 92 N C -1.479 174.102 175.510 0.118 0.000 1.242 92 N CA -0.469 52.657 53.050 0.127 0.000 0.959 92 N CB 0.693 39.233 38.487 0.089 0.000 1.201 92 N HN 0.280 nan 8.380 nan 0.000 0.511 93 I N 2.413 123.027 120.570 0.073 0.000 2.497 93 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 93 I C -0.952 175.185 176.117 0.033 0.000 1.060 93 I CA -0.353 60.977 61.300 0.049 0.000 1.071 93 I CB 1.253 39.278 38.000 0.042 0.000 1.216 93 I HN 0.407 nan 8.210 nan 0.000 0.442 94 I N 7.086 127.672 120.570 0.026 0.000 2.336 94 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 94 I C -0.141 175.981 176.117 0.007 0.000 0.991 94 I CA -0.618 60.691 61.300 0.016 0.000 1.227 94 I CB 1.785 39.793 38.000 0.014 0.000 1.366 94 I HN 0.415 nan 8.210 nan 0.000 0.466 95 L N 6.624 127.849 121.223 0.002 0.000 2.422 95 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 95 L C -0.731 176.130 176.870 -0.014 0.000 0.984 95 L CA -0.052 54.786 54.840 -0.004 0.000 0.819 95 L CB 1.980 44.038 42.059 -0.002 0.000 1.330 95 L HN 0.759 nan 8.230 nan 0.000 0.410 96 S N 1.451 117.138 115.700 -0.021 0.000 2.536 96 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 96 S C -1.191 173.382 174.600 -0.044 0.000 1.134 96 S CA -1.028 57.152 58.200 -0.034 0.000 0.897 96 S CB 1.430 64.605 63.200 -0.041 0.000 1.094 96 S HN 0.720 nan 8.310 nan 0.000 0.473 97 N N 1.001 119.670 118.700 -0.053 0.000 2.518 97 N HA 0.404 5.144 4.740 -0.000 0.000 0.283 97 N C 0.976 176.450 175.510 -0.060 0.000 1.119 97 N CA -0.259 52.752 53.050 -0.066 0.000 0.983 97 N CB 1.285 39.738 38.487 -0.057 0.000 1.139 97 N HN 0.769 nan 8.380 nan 0.000 0.465 98 S N 0.484 116.149 115.700 -0.060 0.000 2.497 98 S HA 0.064 4.534 4.470 -0.000 0.000 0.221 98 S C 0.116 174.694 174.600 -0.037 0.000 1.037 98 S CA -0.157 58.022 58.200 -0.035 0.000 0.920 98 S CB 0.179 63.385 63.200 0.011 0.000 0.800 98 S HN 0.570 nan 8.310 nan 0.000 0.505 99 D N 1.007 121.375 120.400 -0.053 0.000 3.076 99 D HA -0.196 4.444 4.640 -0.000 0.000 0.218 99 D C -0.108 176.173 176.300 -0.032 0.000 1.156 99 D CA 1.258 55.234 54.000 -0.040 0.000 0.921 99 D CB -2.051 38.734 40.800 -0.026 0.000 1.113 99 D HN 0.715 nan 8.370 nan 0.000 0.418 100 Q N -0.983 118.794 119.800 -0.039 0.000 2.452 100 Q HA -0.271 4.069 4.340 -0.000 0.000 0.318 100 Q C -0.298 175.710 176.000 0.014 0.000 1.386 100 Q CA 1.222 57.014 55.803 -0.020 0.000 0.872 100 Q CB -1.494 27.216 28.738 -0.045 0.000 1.151 100 Q HN 0.701 nan 8.270 nan 0.000 0.417 101 N N -0.364 118.351 118.700 0.025 0.000 2.399 101 N HA 0.191 4.931 4.740 -0.000 0.000 0.280 101 N C 0.806 176.347 175.510 0.052 0.000 1.008 101 N CA -0.410 52.661 53.050 0.034 0.000 0.894 101 N CB 0.914 39.410 38.487 0.016 0.000 1.273 101 N HN 0.165 nan 8.380 nan 0.000 0.486 102 Q N 1.886 121.738 119.800 0.086 0.000 2.030 102 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 102 Q C 0.437 176.445 176.000 0.013 0.000 0.986 102 Q CA 1.908 57.766 55.803 0.093 0.000 0.843 102 Q CB -0.029 28.844 28.738 0.226 0.000 0.904 102 Q HN 0.710 nan 8.270 nan 0.000 0.420 103 D N 0.730 121.151 120.400 0.035 0.000 2.137 103 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 103 D C 1.645 177.968 176.300 0.039 0.000 0.998 103 D CA 1.363 55.381 54.000 0.030 0.000 0.839 103 D CB -0.238 40.586 40.800 0.040 0.000 0.962 103 D HN 0.099 nan 8.370 nan 0.000 0.446 104 K N 0.436 120.858 120.400 0.036 0.000 2.113 104 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 104 K C 1.913 178.519 176.600 0.011 0.000 1.047 104 K CA 1.455 57.755 56.287 0.021 0.000 0.928 104 K CB 0.018 32.505 32.500 -0.022 0.000 0.716 104 K HN 0.226 nan 8.250 nan 0.000 0.446 105 E N 0.525 120.719 120.200 -0.012 0.000 2.051 105 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 105 E C 2.086 178.596 176.600 -0.151 0.000 0.991 105 E CA 0.982 57.348 56.400 -0.055 0.000 0.799 105 E CB -0.089 29.599 29.700 -0.020 0.000 0.748 105 E HN 0.308 nan 8.360 nan 0.000 0.449 106 L N 0.905 122.046 121.223 -0.136 0.000 2.131 106 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 106 L C 2.701 179.535 176.870 -0.060 0.000 1.092 106 L CA 1.100 55.855 54.840 -0.140 0.000 0.759 106 L CB -0.243 41.756 42.059 -0.100 0.000 0.903 106 L HN 0.300 nan 8.230 nan 0.000 0.435 107 H N 0.437 119.444 119.070 -0.105 0.000 2.270 107 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 107 H C 2.287 177.562 175.328 -0.088 0.000 1.077 107 H CA 1.961 57.962 56.048 -0.078 0.000 1.294 107 H CB -0.347 29.381 29.762 -0.055 0.000 1.371 107 H HN 0.282 nan 8.280 nan 0.000 0.491 108 L N 0.149 121.443 121.223 0.118 0.000 2.081 108 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 108 L C 2.996 179.845 176.870 -0.035 0.000 1.080 108 L CA 1.029 55.875 54.840 0.011 0.000 0.754 108 L CB -0.492 41.538 42.059 -0.049 0.000 0.893 108 L HN 0.225 nan 8.230 nan 0.000 0.433 109 L N -0.585 120.572 121.223 -0.111 0.000 1.994 109 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 109 L C 2.472 179.285 176.870 -0.095 0.000 1.071 109 L CA 1.236 55.978 54.840 -0.162 0.000 0.745 109 L CB -0.610 41.294 42.059 -0.259 0.000 0.892 109 L HN 0.359 nan 8.230 nan 0.000 0.431 110 N N 0.277 118.932 118.700 -0.075 0.000 2.104 110 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 110 N C 1.520 177.012 175.510 -0.030 0.000 1.024 110 N CA 1.520 54.530 53.050 -0.066 0.000 0.853 110 N CB -0.643 37.786 38.487 -0.097 0.000 1.008 110 N HN 0.468 nan 8.380 nan 0.000 0.424 111 N N 0.291 119.004 118.700 0.021 0.000 2.149 111 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 111 N C 1.577 177.092 175.510 0.007 0.000 1.019 111 N CA 0.844 53.920 53.050 0.044 0.000 0.857 111 N CB -0.017 38.536 38.487 0.111 0.000 0.997 111 N HN 0.168 nan 8.380 nan 0.000 0.426 112 M N 0.742 120.333 119.600 -0.014 0.000 2.175 112 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 112 M C 2.091 178.378 176.300 -0.022 0.000 1.063 112 M CA 1.077 56.364 55.300 -0.022 0.000 1.119 112 M CB -1.028 31.547 32.600 -0.041 0.000 1.377 112 M HN 0.189 nan 8.290 nan 0.000 0.415 113 L N -0.724 120.479 121.223 -0.033 0.000 2.056 113 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 113 L C 2.587 179.444 176.870 -0.020 0.000 1.078 113 L CA 1.280 56.102 54.840 -0.031 0.000 0.749 113 L CB -1.302 40.731 42.059 -0.044 0.000 0.901 113 L HN 0.368 nan 8.230 nan 0.000 0.433 114 G N -0.359 108.430 108.800 -0.019 0.000 2.443 114 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 114 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 114 G C 1.487 176.384 174.900 -0.004 0.000 1.131 114 G CA 0.269 45.362 45.100 -0.013 0.000 0.775 114 G HN 0.119 nan 8.290 nan 0.000 0.547 115 K N 0.666 121.066 120.400 -0.001 0.000 2.522 115 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 115 K C 0.659 177.263 176.600 0.007 0.000 1.026 115 K CA -0.015 56.275 56.287 0.004 0.000 1.119 115 K CB 0.111 32.615 32.500 0.007 0.000 0.856 115 K HN 0.332 nan 8.250 nan 0.000 0.513 116 Q N -0.468 119.334 119.800 0.003 0.000 2.468 116 Q HA -0.148 4.192 4.340 -0.000 0.000 0.289 116 Q C 0.370 176.380 176.000 0.017 0.000 1.299 116 Q CA 0.718 56.526 55.803 0.008 0.000 0.838 116 Q CB -2.839 25.904 28.738 0.009 0.000 1.195 116 Q HN 0.326 nan 8.270 nan 0.000 0.456 117 V N -3.051 116.871 119.914 0.014 0.000 3.385 117 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 117 V C 1.016 177.130 176.094 0.032 0.000 1.082 117 V CA 0.405 62.721 62.300 0.026 0.000 1.085 117 V CB 0.884 32.715 31.823 0.012 0.000 1.152 117 V HN 0.050 nan 8.190 nan 0.000 0.465 118 D N 0.430 120.861 120.400 0.052 0.000 2.388 118 D HA 0.433 5.073 4.640 -0.000 0.000 0.208 118 D C 0.658 176.964 176.300 0.010 0.000 1.035 118 D CA 1.368 55.403 54.000 0.058 0.000 0.875 118 D CB 0.653 41.544 40.800 0.152 0.000 0.984 118 D HN 1.052 nan 8.370 nan 0.000 0.508 119 G N -0.505 108.283 108.800 -0.020 0.000 2.608 119 G HA2 0.657 4.617 3.960 -0.000 0.000 0.291 119 G HA3 0.657 4.617 3.960 -0.000 0.000 0.291 119 G C -1.738 173.138 174.900 -0.040 0.000 1.425 119 G CA -0.719 44.356 45.100 -0.042 0.000 0.787 119 G HN 0.003 nan 8.290 nan 0.000 0.484 120 I N -0.306 120.246 120.570 -0.029 0.000 2.692 120 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 120 I C -1.258 174.873 176.117 0.024 0.000 1.200 120 I CA -0.640 60.652 61.300 -0.014 0.000 1.036 120 I CB 2.658 40.639 38.000 -0.033 0.000 1.258 120 I HN 0.244 nan 8.210 nan 0.000 0.421 121 I N 5.571 126.167 120.570 0.043 0.000 2.355 121 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 121 I C -0.809 175.406 176.117 0.164 0.000 0.999 121 I CA -0.183 61.164 61.300 0.078 0.000 1.163 121 I CB 1.174 39.192 38.000 0.030 0.000 1.316 121 I HN 0.381 nan 8.210 nan 0.000 0.454 122 F N 7.343 127.290 119.950 -0.006 0.000 2.443 122 F HA 0.715 5.242 4.527 -0.000 0.000 0.335 122 F C -0.620 175.186 175.800 0.010 0.000 1.104 122 F CA -0.787 57.207 58.000 -0.011 0.000 1.013 122 F CB 1.025 40.021 39.000 -0.006 0.000 1.136 122 F HN 0.257 nan 8.300 nan 0.000 0.470 123 M N 5.554 124.954 119.600 -0.333 0.000 2.263 123 M HA 0.227 4.707 4.480 -0.000 0.000 0.295 123 M C -0.224 175.691 176.300 -0.641 0.000 1.028 123 M CA -0.334 54.740 55.300 -0.376 0.000 0.921 123 M CB 2.191 34.716 32.600 -0.124 0.000 1.601 123 M HN 0.676 nan 8.290 nan 0.000 0.440 124 S N 0.468 115.829 115.700 -0.565 0.000 2.784 124 S HA 0.383 4.853 4.470 -0.000 0.000 0.266 124 S C 1.097 175.570 174.600 -0.211 0.000 1.079 124 S CA 0.800 58.734 58.200 -0.443 0.000 0.989 124 S CB 0.503 63.358 63.200 -0.575 0.000 0.926 124 S HN 1.137 nan 8.310 nan 0.000 0.497 125 G N 1.916 110.608 108.800 -0.179 0.000 2.417 125 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.233 125 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.233 125 G C 0.080 174.897 174.900 -0.138 0.000 1.103 125 G CA 0.447 45.454 45.100 -0.154 0.000 0.647 125 G HN 0.555 nan 8.290 nan 0.000 0.512 126 N N 0.567 119.203 118.700 -0.106 0.000 2.790 126 N HA 0.429 5.169 4.740 -0.000 0.000 0.256 126 N C -0.401 175.073 175.510 -0.061 0.000 1.409 126 N CA -0.080 52.920 53.050 -0.084 0.000 0.799 126 N CB 1.097 39.546 38.487 -0.064 0.000 1.170 126 N HN 0.212 nan 8.380 nan 0.000 0.507 127 V N 3.025 122.904 119.914 -0.059 0.000 2.313 127 V HA 0.163 4.283 4.120 -0.000 0.000 0.252 127 V C 1.272 177.276 176.094 -0.150 0.000 1.112 127 V CA -0.400 61.907 62.300 0.012 0.000 0.984 127 V CB -0.290 31.576 31.823 0.072 0.000 1.157 127 V HN 0.549 nan 8.190 nan 0.000 0.493 128 T N 1.459 115.703 114.554 -0.517 0.000 2.715 128 T HA 0.114 4.464 4.350 -0.000 0.000 0.320 128 T C 1.333 175.925 174.700 -0.180 0.000 1.046 128 T CA 0.177 62.056 62.100 -0.368 0.000 0.983 128 T CB 0.692 69.291 68.868 -0.448 0.000 1.183 128 T HN 0.640 nan 8.240 nan 0.000 0.522 129 E N 0.138 120.282 120.200 -0.094 0.000 2.158 129 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 129 E C 1.837 178.449 176.600 0.020 0.000 0.982 129 E CA 1.279 57.669 56.400 -0.017 0.000 0.823 129 E CB -0.685 29.010 29.700 -0.009 0.000 0.766 129 E HN 0.881 nan 8.360 nan 0.000 0.468 130 E N 0.683 120.894 120.200 0.020 0.000 2.118 130 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 130 E C 1.988 178.704 176.600 0.194 0.000 0.992 130 E CA 1.223 57.682 56.400 0.098 0.000 0.804 130 E CB -0.206 29.572 29.700 0.129 0.000 0.741 130 E HN 0.609 nan 8.360 nan 0.000 0.458 131 H N -0.658 118.440 119.070 0.046 0.000 2.326 131 H HA -0.084 4.472 4.556 0.000 0.000 0.301 131 H C 2.399 177.754 175.328 0.044 0.000 1.081 131 H CA 1.128 57.211 56.048 0.059 0.000 1.334 131 H CB 0.192 30.044 29.762 0.150 0.000 1.385 131 H HN 0.057 nan 8.280 nan 0.000 0.504 132 V N 1.312 121.332 119.914 0.177 0.000 2.332 132 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 132 V C 2.394 178.524 176.094 0.061 0.000 1.055 132 V CA 2.122 64.484 62.300 0.102 0.000 1.038 132 V CB -0.519 31.345 31.823 0.069 0.000 0.651 132 V HN 0.503 nan 8.190 nan 0.000 0.450 133 E N -0.114 120.118 120.200 0.054 0.000 2.085 133 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 133 E C 2.173 178.784 176.600 0.019 0.000 0.994 133 E CA 1.517 57.935 56.400 0.031 0.000 0.801 133 E CB 0.010 29.727 29.700 0.030 0.000 0.743 133 E HN 0.605 nan 8.360 nan 0.000 0.453 134 E N 0.413 120.630 120.200 0.027 0.000 2.051 134 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 134 E C 2.236 178.818 176.600 -0.030 0.000 0.979 134 E CA 0.347 56.742 56.400 -0.008 0.000 0.803 134 E CB -0.239 29.450 29.700 -0.019 0.000 0.761 134 E HN 0.286 nan 8.360 nan 0.000 0.451 135 L N 1.526 122.738 121.223 -0.019 0.000 2.042 135 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 135 L C 2.214 179.065 176.870 -0.032 0.000 1.076 135 L CA 1.564 56.381 54.840 -0.039 0.000 0.749 135 L CB -1.021 41.041 42.059 0.004 0.000 0.893 135 L HN 0.135 nan 8.230 nan 0.000 0.432 136 K N 0.078 120.470 120.400 -0.014 0.000 2.173 136 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 136 K C 1.545 178.125 176.600 -0.034 0.000 1.046 136 K CA 1.322 57.595 56.287 -0.023 0.000 0.929 136 K CB -0.070 32.424 32.500 -0.010 0.000 0.720 136 K HN 0.350 nan 8.250 nan 0.000 0.453 137 K N 0.840 121.221 120.400 -0.032 0.000 2.522 137 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 137 K C 0.334 176.907 176.600 -0.045 0.000 1.026 137 K CA -0.144 56.122 56.287 -0.035 0.000 1.119 137 K CB 0.495 32.977 32.500 -0.030 0.000 0.856 137 K HN -0.087 nan 8.250 nan 0.000 0.513 138 S N 2.403 118.071 115.700 -0.053 0.000 2.505 138 S HA 0.108 4.578 4.470 -0.000 0.000 0.276 138 S C -1.066 173.501 174.600 -0.055 0.000 1.274 138 S CA -1.597 56.567 58.200 -0.060 0.000 1.053 138 S CB 0.743 63.900 63.200 -0.071 0.000 0.919 138 S HN 0.116 nan 8.310 nan 0.000 0.490 139 P HA -0.050 nan 4.420 nan 0.000 0.215 139 P C 0.741 178.017 177.300 -0.039 0.000 1.157 139 P CA 0.897 63.974 63.100 -0.038 0.000 0.863 139 P CB -0.456 31.226 31.700 -0.030 0.000 0.787 140 V N -3.774 116.116 119.914 -0.039 0.000 3.036 140 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 140 V C -2.628 173.436 176.094 -0.051 0.000 1.070 140 V CA -2.669 59.611 62.300 -0.033 0.000 1.056 140 V CB -0.378 31.432 31.823 -0.023 0.000 1.084 140 V HN -0.148 nan 8.190 nan 0.000 0.471 141 P HA 0.406 nan 4.420 nan 0.000 0.269 141 P C -0.988 176.291 177.300 -0.035 0.000 1.215 141 P CA -0.024 63.037 63.100 -0.066 0.000 0.780 141 P CB 0.800 32.506 31.700 0.009 0.000 0.898 142 V N 2.713 122.606 119.914 -0.034 0.000 2.711 142 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 142 V C -0.593 175.544 176.094 0.073 0.000 1.097 142 V CA -0.600 61.709 62.300 0.015 0.000 0.906 142 V CB 2.331 34.151 31.823 -0.006 0.000 1.015 142 V HN 0.344 nan 8.190 nan 0.000 0.427 143 V N 6.415 126.394 119.914 0.108 0.000 2.735 143 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 143 V C -0.762 175.411 176.094 0.132 0.000 1.061 143 V CA -0.484 61.895 62.300 0.132 0.000 0.913 143 V CB 2.091 33.990 31.823 0.127 0.000 1.005 143 V HN 0.754 nan 8.190 nan 0.000 0.428 144 L N 5.324 126.624 121.223 0.128 0.000 2.379 144 L HA 0.866 5.206 4.340 -0.000 0.000 0.269 144 L C 0.214 177.136 176.870 0.087 0.000 1.084 144 L CA -0.420 54.486 54.840 0.110 0.000 0.802 144 L CB 1.618 43.733 42.059 0.093 0.000 1.175 144 L HN 0.803 nan 8.230 nan 0.000 0.448 145 A N 2.156 125.019 122.820 0.071 0.000 2.353 145 A HA 0.669 4.989 4.320 -0.000 0.000 0.299 145 A C 0.396 178.070 177.584 0.150 0.000 1.089 145 A CA -0.033 52.063 52.037 0.098 0.000 0.736 145 A CB 1.362 20.410 19.000 0.081 0.000 1.195 145 A HN 1.177 nan 8.150 nan 0.000 0.447 146 A N 1.760 124.708 122.820 0.213 0.000 2.704 146 A HA 0.065 4.385 4.320 -0.000 0.000 0.299 146 A C 0.441 178.155 177.584 0.217 0.000 1.507 146 A CA 1.236 53.478 52.037 0.341 0.000 0.776 146 A CB -2.330 16.942 19.000 0.454 0.000 1.027 146 A HN 2.387 nan 8.150 nan 0.000 0.475 147 S N -1.137 114.632 115.700 0.115 0.000 2.603 147 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 147 S C -0.292 174.308 174.600 0.001 0.000 1.168 147 S CA -0.320 57.866 58.200 -0.024 0.000 0.963 147 S CB 1.181 64.324 63.200 -0.096 0.000 1.078 147 S HN 1.684 nan 8.310 nan 0.000 0.477 148 I N 0.361 120.906 120.570 -0.042 0.000 2.519 148 I HA 0.627 4.797 4.170 -0.000 0.000 0.287 148 I C 0.900 177.022 176.117 0.008 0.000 1.047 148 I CA -0.416 60.892 61.300 0.013 0.000 1.381 148 I CB 1.011 39.014 38.000 0.005 0.000 1.417 148 I HN 0.956 nan 8.210 nan 0.000 0.540 149 E N 2.583 122.806 120.200 0.039 0.000 2.514 149 E HA 0.060 4.410 4.350 -0.000 0.000 0.215 149 E C 0.624 177.247 176.600 0.037 0.000 0.946 149 E CA 0.452 56.876 56.400 0.040 0.000 1.038 149 E CB 0.169 29.908 29.700 0.064 0.000 1.069 149 E HN 0.897 nan 8.360 nan 0.000 0.503 150 S N -1.619 114.108 115.700 0.045 0.000 3.521 150 S HA -0.272 4.198 4.470 -0.000 0.000 0.362 150 S C 0.669 175.291 174.600 0.037 0.000 1.044 150 S CA 1.296 59.523 58.200 0.044 0.000 1.091 150 S CB -2.840 60.384 63.200 0.040 0.000 0.908 150 S HN 0.442 nan 8.310 nan 0.000 0.473 151 T N 0.440 115.019 114.554 0.040 0.000 3.200 151 T HA 0.210 4.560 4.350 -0.000 0.000 0.259 151 T C 0.241 174.965 174.700 0.040 0.000 0.855 151 T CA 0.056 62.176 62.100 0.035 0.000 0.865 151 T CB 0.042 68.929 68.868 0.031 0.000 1.270 151 T HN 0.509 nan 8.240 nan 0.000 0.563 152 N N 1.644 120.373 118.700 0.049 0.000 2.747 152 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 152 N C 0.755 176.294 175.510 0.049 0.000 1.107 152 N CA 0.677 53.760 53.050 0.054 0.000 0.707 152 N CB -0.699 37.820 38.487 0.053 0.000 1.054 152 N HN 0.412 nan 8.380 nan 0.000 0.555 153 Q N 0.322 120.148 119.800 0.044 0.000 2.033 153 Q HA 0.197 4.537 4.340 -0.000 0.000 0.196 153 Q C 1.081 177.102 176.000 0.034 0.000 0.970 153 Q CA 0.769 56.592 55.803 0.033 0.000 0.828 153 Q CB 0.310 29.064 28.738 0.027 0.000 0.895 153 Q HN 0.573 nan 8.270 nan 0.000 0.440 154 I N 2.954 123.553 120.570 0.048 0.000 2.441 154 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 154 I C -2.090 174.075 176.117 0.080 0.000 1.049 154 I CA -1.950 59.382 61.300 0.054 0.000 1.381 154 I CB 0.850 38.898 38.000 0.080 0.000 1.409 154 I HN -0.092 nan 8.210 nan 0.000 0.523 155 P HA 0.015 nan 4.420 nan 0.000 0.264 155 P C -0.796 176.585 177.300 0.135 0.000 1.193 155 P CA 0.185 63.380 63.100 0.159 0.000 0.763 155 P CB 0.555 32.440 31.700 0.309 0.000 0.810 156 S N 1.844 117.614 115.700 0.116 0.000 2.607 156 S HA 0.705 5.175 4.470 -0.000 0.000 0.273 156 S C -1.200 173.454 174.600 0.090 0.000 1.148 156 S CA -0.858 57.404 58.200 0.103 0.000 0.833 156 S CB 1.791 65.053 63.200 0.103 0.000 1.130 156 S HN 0.276 nan 8.310 nan 0.000 0.470 157 V N 2.193 122.161 119.914 0.090 0.000 2.524 157 V HA 0.851 4.971 4.120 -0.000 0.000 0.297 157 V C -0.584 175.577 176.094 0.113 0.000 1.035 157 V CA 0.786 63.133 62.300 0.079 0.000 0.867 157 V CB 1.002 32.855 31.823 0.050 0.000 1.004 157 V HN 1.602 nan 8.190 nan 0.000 0.426 158 T N 4.054 118.676 114.554 0.114 0.000 2.645 158 T HA 0.737 5.087 4.350 -0.000 0.000 0.300 158 T C -0.620 174.095 174.700 0.025 0.000 1.210 158 T CA -0.325 61.863 62.100 0.148 0.000 1.034 158 T CB 1.498 70.546 68.868 0.299 0.000 1.537 158 T HN 1.280 nan 8.240 nan 0.000 0.492 159 I N -1.723 118.744 120.570 -0.172 0.000 2.797 159 I HA 0.688 4.858 4.170 -0.000 0.000 0.307 159 I C -0.721 175.194 176.117 -0.337 0.000 1.033 159 I CA -0.925 60.224 61.300 -0.251 0.000 1.071 159 I CB 1.368 39.171 38.000 -0.328 0.000 1.255 159 I HN 0.532 nan 8.210 nan 0.000 0.445 160 D N 2.462 122.777 120.400 -0.143 0.000 2.398 160 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 160 D C 0.532 176.741 176.300 -0.151 0.000 1.287 160 D CA 0.382 54.344 54.000 -0.062 0.000 0.992 160 D CB 0.042 40.859 40.800 0.028 0.000 1.071 160 D HN 0.569 nan 8.370 nan 0.000 0.514 161 Y N 1.457 121.798 120.300 0.068 0.000 2.224 161 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 161 Y C 2.347 178.297 175.900 0.082 0.000 1.146 161 Y CA 0.844 59.012 58.100 0.114 0.000 1.182 161 Y CB 0.010 38.509 38.460 0.065 0.000 0.983 161 Y HN 0.399 nan 8.280 nan 0.000 0.524 162 E N 0.620 120.937 120.200 0.196 0.000 2.031 162 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 162 E C 2.132 178.802 176.600 0.116 0.000 0.994 162 E CA 1.457 57.943 56.400 0.144 0.000 0.800 162 E CB -0.064 29.704 29.700 0.113 0.000 0.752 162 E HN 0.425 nan 8.360 nan 0.000 0.447 163 Q N 0.620 120.451 119.800 0.053 0.000 2.061 163 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 163 Q C 1.948 177.982 176.000 0.056 0.000 0.984 163 Q CA 2.286 58.129 55.803 0.066 0.000 0.846 163 Q CB -0.655 28.138 28.738 0.092 0.000 0.902 163 Q HN 0.299 nan 8.270 nan 0.000 0.421 164 A N 0.414 123.063 122.820 -0.285 0.000 1.892 164 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 164 A C 2.333 179.974 177.584 0.094 0.000 1.188 164 A CA 2.346 54.178 52.037 -0.343 0.000 0.631 164 A CB -1.412 17.358 19.000 -0.384 0.000 0.822 164 A HN 0.550 nan 8.150 nan 0.000 0.447 165 A N -1.194 121.766 122.820 0.232 0.000 1.917 165 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 165 A C 2.084 179.555 177.584 -0.188 0.000 1.182 165 A CA 1.835 53.914 52.037 0.071 0.000 0.633 165 A CB -0.806 18.277 19.000 0.139 0.000 0.819 165 A HN 0.787 nan 8.150 nan 0.000 0.448 166 F N 1.478 121.355 119.950 -0.122 0.000 2.069 166 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 166 F C 1.791 177.521 175.800 -0.118 0.000 1.113 166 F CA 2.306 60.237 58.000 -0.116 0.000 1.214 166 F CB -0.226 38.748 39.000 -0.043 0.000 0.978 166 F HN 0.274 nan 8.300 nan 0.000 0.474 167 D N 0.624 121.112 120.400 0.146 0.000 2.178 167 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 167 D C 2.372 178.601 176.300 -0.118 0.000 0.974 167 D CA 1.260 55.306 54.000 0.077 0.000 0.841 167 D CB -0.722 40.225 40.800 0.245 0.000 0.953 167 D HN 0.427 nan 8.370 nan 0.000 0.478 168 A N 1.003 123.687 122.820 -0.227 0.000 1.845 168 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 168 A C 2.403 179.758 177.584 -0.381 0.000 1.195 168 A CA 1.746 53.581 52.037 -0.337 0.000 0.616 168 A CB -0.985 17.645 19.000 -0.618 0.000 0.832 168 A HN 0.199 nan 8.150 nan 0.000 0.443 169 V N -0.161 119.416 119.914 -0.561 0.000 2.667 169 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 169 V C 2.405 178.284 176.094 -0.358 0.000 1.065 169 V CA 2.792 64.843 62.300 -0.416 0.000 1.083 169 V CB -0.426 31.151 31.823 -0.410 0.000 0.692 169 V HN 0.693 nan 8.190 nan 0.000 0.468 170 Q N 1.446 120.961 119.800 -0.475 0.000 2.167 170 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 170 Q C 2.284 178.182 176.000 -0.170 0.000 0.970 170 Q CA 2.272 57.820 55.803 -0.425 0.000 0.855 170 Q CB -0.575 27.803 28.738 -0.599 0.000 0.911 170 Q HN 0.879 nan 8.270 nan 0.000 0.438 171 S N -0.656 114.992 115.700 -0.088 0.000 2.399 171 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 171 S C 1.864 176.488 174.600 0.040 0.000 1.022 171 S CA 1.145 59.375 58.200 0.049 0.000 0.983 171 S CB -0.495 62.845 63.200 0.233 0.000 0.803 171 S HN 0.469 nan 8.310 nan 0.000 0.480 172 L N 0.693 121.912 121.223 -0.006 0.000 2.109 172 L HA 0.047 4.386 4.340 -0.000 0.000 0.207 172 L C 2.343 179.259 176.870 0.076 0.000 1.086 172 L CA 0.558 55.409 54.840 0.018 0.000 0.760 172 L CB -0.510 41.495 42.059 -0.090 0.000 0.910 172 L HN 0.279 nan 8.230 nan 0.000 0.437 173 I N 0.032 120.600 120.570 -0.003 0.000 2.454 173 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 173 I C 1.542 177.665 176.117 0.010 0.000 1.156 173 I CA 1.342 62.642 61.300 -0.001 0.000 1.433 173 I CB -1.080 36.878 38.000 -0.071 0.000 1.082 173 I HN 0.277 nan 8.210 nan 0.000 0.432 174 D N 0.074 120.477 120.400 0.005 0.000 2.355 174 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 174 D C 2.021 178.328 176.300 0.011 0.000 1.004 174 D CA 0.489 54.489 54.000 0.000 0.000 0.880 174 D CB 0.190 40.982 40.800 -0.013 0.000 0.911 174 D HN 0.155 nan 8.370 nan 0.000 0.528 175 S N -0.863 114.870 115.700 0.056 0.000 2.517 175 S HA 0.298 4.768 4.470 -0.000 0.000 0.214 175 S C 1.457 176.066 174.600 0.015 0.000 0.991 175 S CA 0.454 58.696 58.200 0.069 0.000 0.906 175 S CB 0.906 64.219 63.200 0.189 0.000 0.789 175 S HN 0.400 nan 8.310 nan 0.000 0.513 176 G N 1.855 110.661 108.800 0.009 0.000 2.173 176 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.174 176 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.174 176 G C -0.359 174.457 174.900 -0.139 0.000 1.025 176 G CA -0.617 44.445 45.100 -0.064 0.000 0.706 176 G HN 0.509 nan 8.290 nan 0.000 0.499 177 H N -0.176 118.894 119.070 -0.001 0.000 2.467 177 H HA 0.439 4.995 4.556 -0.000 0.000 0.331 177 H C 0.918 176.253 175.328 0.011 0.000 1.120 177 H CA 0.181 56.235 56.048 0.011 0.000 1.270 177 H CB 1.769 31.540 29.762 0.014 0.000 1.466 177 H HN 0.297 nan 8.280 nan 0.000 0.504 178 K N 1.030 121.506 120.400 0.127 0.000 2.424 178 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 178 K C -0.083 176.611 176.600 0.156 0.000 1.190 178 K CA 0.098 56.443 56.287 0.098 0.000 0.935 178 K CB 0.815 33.351 32.500 0.060 0.000 1.087 178 K HN 0.373 nan 8.250 nan 0.000 0.524 179 N N 2.286 121.115 118.700 0.215 0.000 2.699 179 N HA 0.201 4.941 4.740 -0.000 0.000 0.232 179 N C -1.058 174.566 175.510 0.190 0.000 1.027 179 N CA 0.031 53.284 53.050 0.339 0.000 0.920 179 N CB 1.021 39.742 38.487 0.391 0.000 1.148 179 N HN 0.055 nan 8.380 nan 0.000 0.509 180 I N 1.082 121.774 120.570 0.203 0.000 2.339 180 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 180 I C 0.829 177.080 176.117 0.222 0.000 0.994 180 I CA -0.847 60.532 61.300 0.130 0.000 1.191 180 I CB 0.806 38.890 38.000 0.140 0.000 1.343 180 I HN 0.172 nan 8.210 nan 0.000 0.458 181 A N 6.895 129.709 122.820 -0.010 0.000 2.257 181 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 181 A C -0.958 176.765 177.584 0.231 0.000 1.201 181 A CA -0.420 51.630 52.037 0.020 0.000 0.863 181 A CB 1.206 20.052 19.000 -0.257 0.000 1.256 181 A HN 0.721 nan 8.150 nan 0.000 0.506 182 F N -0.257 119.583 119.950 -0.184 0.000 2.630 182 F HA 0.496 5.023 4.527 -0.000 0.000 0.325 182 F C -1.503 174.109 175.800 -0.315 0.000 1.184 182 F CA -0.787 57.006 58.000 -0.345 0.000 1.011 182 F CB 1.555 39.984 39.000 -0.952 0.000 1.268 182 F HN 0.329 nan 8.300 nan 0.000 0.480 183 V N 5.657 125.265 119.914 -0.511 0.000 2.328 183 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 183 V C -0.128 175.363 176.094 -1.005 0.000 1.021 183 V CA -0.281 61.634 62.300 -0.641 0.000 0.838 183 V CB 1.213 32.810 31.823 -0.376 0.000 0.999 183 V HN 0.755 nan 8.190 nan 0.000 0.447 184 S N 4.143 119.130 115.700 -1.189 0.000 2.704 184 S HA 0.853 5.323 4.470 -0.000 0.000 0.305 184 S C 0.445 174.604 174.600 -0.735 0.000 1.107 184 S CA -0.045 57.520 58.200 -1.058 0.000 0.993 184 S CB 1.865 64.376 63.200 -1.148 0.000 1.110 184 S HN 0.859 nan 8.310 nan 0.000 0.534 185 G N 0.272 108.627 108.800 -0.741 0.000 2.525 185 G HA2 0.384 4.344 3.960 -0.000 0.000 0.276 185 G HA3 0.384 4.344 3.960 -0.000 0.000 0.276 185 G C -0.336 174.163 174.900 -0.667 0.000 1.388 185 G CA -0.586 43.835 45.100 -1.131 0.000 1.050 185 G HN 0.874 nan 8.290 nan 0.000 0.520 186 T N 1.232 115.469 114.554 -0.528 0.000 2.704 186 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 186 T C 1.842 176.429 174.700 -0.188 0.000 1.000 186 T CA 0.075 62.050 62.100 -0.208 0.000 1.216 186 T CB 0.208 69.070 68.868 -0.009 0.000 0.961 186 T HN 0.336 nan 8.240 nan 0.000 0.515 187 L N 2.857 123.971 121.223 -0.182 0.000 2.129 187 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 187 L C 2.580 179.350 176.870 -0.167 0.000 1.087 187 L CA 1.544 56.302 54.840 -0.136 0.000 0.757 187 L CB -0.377 41.638 42.059 -0.074 0.000 0.896 187 L HN 0.680 nan 8.230 nan 0.000 0.434 188 E N -0.139 119.978 120.200 -0.139 0.000 2.118 188 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 188 E C 0.545 176.916 176.600 -0.382 0.000 0.992 188 E CA 0.631 56.937 56.400 -0.157 0.000 0.804 188 E CB -0.041 29.616 29.700 -0.072 0.000 0.741 188 E HN 0.444 nan 8.360 nan 0.000 0.458 189 E N 1.582 121.592 120.200 -0.318 0.000 2.328 189 E HA -0.043 4.307 4.350 -0.000 0.000 0.265 189 E C -1.615 174.673 176.600 -0.520 0.000 1.057 189 E CA -1.352 54.861 56.400 -0.311 0.000 0.916 189 E CB 0.755 30.373 29.700 -0.137 0.000 0.993 189 E HN 0.070 nan 8.360 nan 0.000 0.446 190 P HA -0.278 nan 4.420 nan 0.000 0.218 190 P C 1.365 178.609 177.300 -0.094 0.000 1.152 190 P CA 1.330 64.300 63.100 -0.217 0.000 0.857 190 P CB 0.111 31.802 31.700 -0.015 0.000 0.787 191 I N -0.804 119.659 120.570 -0.179 0.000 2.335 191 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 191 I C 1.702 177.745 176.117 -0.123 0.000 1.129 191 I CA 1.796 62.966 61.300 -0.216 0.000 1.402 191 I CB -0.163 37.612 38.000 -0.375 0.000 1.069 191 I HN -0.095 nan 8.210 nan 0.000 0.424 192 N N -0.577 118.056 118.700 -0.112 0.000 2.258 192 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 192 N C 1.706 177.285 175.510 0.116 0.000 1.029 192 N CA 1.271 54.305 53.050 -0.026 0.000 0.857 192 N CB -0.301 38.116 38.487 -0.115 0.000 1.008 192 N HN 0.566 nan 8.380 nan 0.000 0.433 193 H N -1.470 117.603 119.070 0.005 0.000 2.529 193 H HA 0.376 4.932 4.556 0.000 0.000 0.277 193 H C 1.103 176.454 175.328 0.038 0.000 0.999 193 H CA 0.636 56.700 56.048 0.027 0.000 1.256 193 H CB 0.217 29.981 29.762 0.003 0.000 1.402 193 H HN 0.188 nan 8.280 nan 0.000 0.566 194 A N 0.184 123.254 122.820 0.417 0.000 2.431 194 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 194 A C 1.543 179.208 177.584 0.136 0.000 1.230 194 A CA -0.345 51.811 52.037 0.198 0.000 0.928 194 A CB 0.445 19.576 19.000 0.217 0.000 1.006 194 A HN 0.120 nan 8.150 nan 0.000 0.520 195 K N -0.392 120.092 120.400 0.140 0.000 2.737 195 K HA 0.220 4.540 4.320 -0.000 0.000 0.222 195 K C 1.289 177.972 176.600 0.138 0.000 1.609 195 K CA 0.563 56.928 56.287 0.130 0.000 0.976 195 K CB -0.513 32.063 32.500 0.127 0.000 1.947 195 K HN 0.202 nan 8.250 nan 0.000 0.433 196 K N 1.515 121.992 120.400 0.128 0.000 2.009 196 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 196 K C 2.085 178.737 176.600 0.087 0.000 1.049 196 K CA 1.584 57.947 56.287 0.125 0.000 0.929 196 K CB -0.511 32.103 32.500 0.190 0.000 0.714 196 K HN -0.048 nan 8.250 nan 0.000 0.440 197 V N 2.190 122.265 119.914 0.269 0.000 2.332 197 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 197 V C 1.934 178.177 176.094 0.248 0.000 1.055 197 V CA 1.890 64.383 62.300 0.322 0.000 1.038 197 V CB -0.221 31.797 31.823 0.325 0.000 0.651 197 V HN 0.310 nan 8.190 nan 0.000 0.450 198 K N -0.067 120.442 120.400 0.183 0.000 2.001 198 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 198 K C 2.243 178.929 176.600 0.145 0.000 1.048 198 K CA 1.432 57.808 56.287 0.148 0.000 0.932 198 K CB -0.941 31.626 32.500 0.111 0.000 0.715 198 K HN 0.575 nan 8.250 nan 0.000 0.437 199 G N 1.003 109.887 108.800 0.141 0.000 2.469 199 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 199 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 199 G C 1.450 176.421 174.900 0.118 0.000 1.150 199 G CA 1.231 46.431 45.100 0.167 0.000 0.763 199 G HN 0.385 nan 8.290 nan 0.000 0.561 200 Y N 1.520 121.750 120.300 -0.117 0.000 2.089 200 Y HA -0.109 4.441 4.550 -0.000 0.000 0.282 200 Y C 2.830 178.684 175.900 -0.078 0.000 1.139 200 Y CA 2.360 60.332 58.100 -0.213 0.000 1.123 200 Y CB -0.235 37.985 38.460 -0.402 0.000 0.980 200 Y HN 0.147 nan 8.280 nan 0.000 0.493 201 K N 0.010 120.414 120.400 0.007 0.000 2.209 201 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 201 K C 2.282 178.843 176.600 -0.065 0.000 1.048 201 K CA 1.521 57.755 56.287 -0.088 0.000 0.940 201 K CB -0.211 32.348 32.500 0.099 0.000 0.729 201 K HN 0.332 nan 8.250 nan 0.000 0.451 202 R N 0.958 121.481 120.500 0.038 0.000 2.073 202 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 202 R C 2.213 178.614 176.300 0.169 0.000 1.120 202 R CA 1.292 57.475 56.100 0.138 0.000 0.967 202 R CB -0.209 30.231 30.300 0.234 0.000 0.862 202 R HN 0.166 nan 8.270 nan 0.000 0.436 203 A N 0.914 123.730 122.820 -0.006 0.000 1.940 203 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 203 A C 1.856 179.293 177.584 -0.245 0.000 1.176 203 A CA 1.015 52.794 52.037 -0.430 0.000 0.631 203 A CB -0.437 18.050 19.000 -0.854 0.000 0.814 203 A HN 0.278 nan 8.150 nan 0.000 0.446 204 L N 0.045 121.119 121.223 -0.248 0.000 1.938 204 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 204 L C 3.096 179.909 176.870 -0.096 0.000 1.085 204 L CA 2.775 57.491 54.840 -0.208 0.000 0.760 204 L CB -1.507 40.366 42.059 -0.310 0.000 0.888 204 L HN 0.598 nan 8.230 nan 0.000 0.433 205 T N -2.825 111.690 114.554 -0.065 0.000 2.778 205 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 205 T C 1.642 176.344 174.700 0.003 0.000 1.050 205 T CA 1.508 63.595 62.100 -0.022 0.000 1.137 205 T CB -0.566 68.298 68.868 -0.007 0.000 0.860 205 T HN 0.450 nan 8.240 nan 0.000 0.468 206 E N 0.431 120.649 120.200 0.031 0.000 2.472 206 E HA -0.020 4.330 4.350 -0.000 0.000 0.200 206 E C 1.756 178.384 176.600 0.047 0.000 1.046 206 E CA 0.648 57.088 56.400 0.066 0.000 0.871 206 E CB -0.179 29.617 29.700 0.161 0.000 0.806 206 E HN 0.535 nan 8.360 nan 0.000 0.533 207 S N -1.753 113.952 115.700 0.009 0.000 2.559 207 S HA 0.287 4.757 4.470 -0.000 0.000 0.226 207 S C 0.991 175.585 174.600 -0.010 0.000 1.000 207 S CA 0.578 58.774 58.200 -0.005 0.000 0.948 207 S CB 0.614 63.790 63.200 -0.041 0.000 0.870 207 S HN 0.559 nan 8.310 nan 0.000 0.497 208 G N 0.987 109.781 108.800 -0.009 0.000 2.234 208 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 208 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 208 G C 0.056 174.948 174.900 -0.014 0.000 0.997 208 G CA 0.201 45.296 45.100 -0.008 0.000 0.623 208 G HN 0.460 nan 8.290 nan 0.000 0.514 209 L N 2.599 123.809 121.223 -0.023 0.000 2.466 209 L HA 0.513 4.853 4.340 -0.000 0.000 0.257 209 L C -1.411 175.441 176.870 -0.030 0.000 1.189 209 L CA -1.719 53.107 54.840 -0.023 0.000 0.813 209 L CB 0.627 42.669 42.059 -0.028 0.000 1.118 209 L HN 0.115 nan 8.230 nan 0.000 0.471 210 P HA 0.257 nan 4.420 nan 0.000 0.289 210 P C -1.246 176.039 177.300 -0.025 0.000 1.293 210 P CA -0.531 62.553 63.100 -0.026 0.000 0.897 210 P CB 2.228 33.913 31.700 -0.025 0.000 1.166 211 V N 2.759 122.667 119.914 -0.011 0.000 2.334 211 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 211 V C 1.012 177.132 176.094 0.043 0.000 1.040 211 V CA -0.377 61.946 62.300 0.038 0.000 0.866 211 V CB 0.118 31.980 31.823 0.066 0.000 1.019 211 V HN 0.509 nan 8.190 nan 0.000 0.468 212 R N 3.768 124.287 120.500 0.032 0.000 2.205 212 R HA 0.186 4.526 4.340 -0.000 0.000 0.342 212 R C 0.734 177.057 176.300 0.039 0.000 1.058 212 R CA -0.535 55.525 56.100 -0.067 0.000 0.904 212 R CB 0.480 30.553 30.300 -0.378 0.000 1.089 212 R HN 0.684 nan 8.270 nan 0.000 0.471 213 D N 1.860 122.284 120.400 0.039 0.000 2.292 213 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 213 D C 0.721 177.060 176.300 0.066 0.000 0.994 213 D CA 1.652 55.690 54.000 0.063 0.000 0.897 213 D CB 0.407 41.227 40.800 0.033 0.000 0.907 213 D HN 0.502 nan 8.370 nan 0.000 0.467 214 S N -0.381 115.348 115.700 0.048 0.000 2.446 214 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 214 S C 1.425 176.161 174.600 0.225 0.000 1.016 214 S CA -0.002 58.249 58.200 0.085 0.000 0.943 214 S CB -0.083 63.144 63.200 0.045 0.000 0.786 214 S HN 0.267 nan 8.310 nan 0.000 0.508 215 Y N 1.133 121.477 120.300 0.073 0.000 2.619 215 Y HA 0.281 4.831 4.550 0.000 0.000 0.308 215 Y C 0.052 175.987 175.900 0.058 0.000 1.192 215 Y CA -1.015 57.143 58.100 0.097 0.000 1.319 215 Y CB -0.744 37.828 38.460 0.187 0.000 1.030 215 Y HN 0.141 nan 8.280 nan 0.000 0.517 216 I N -0.097 120.560 120.570 0.146 0.000 2.557 216 I HA 0.167 4.337 4.170 -0.000 0.000 0.277 216 I C -0.346 175.698 176.117 -0.120 0.000 1.106 216 I CA -0.525 60.758 61.300 -0.030 0.000 1.180 216 I CB 0.610 38.625 38.000 0.024 0.000 1.392 216 I HN -0.348 nan 8.210 nan 0.000 0.506 217 V N 3.856 123.662 119.914 -0.179 0.000 2.686 217 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 217 V C 0.489 176.400 176.094 -0.305 0.000 1.057 217 V CA -0.694 61.491 62.300 -0.191 0.000 1.012 217 V CB 1.659 33.388 31.823 -0.157 0.000 1.006 217 V HN 0.565 nan 8.190 nan 0.000 0.477 218 E N 2.111 122.159 120.200 -0.252 0.000 2.133 218 E HA 0.564 4.914 4.350 -0.000 0.000 0.274 218 E C 0.066 176.500 176.600 -0.278 0.000 0.930 218 E CA -0.256 55.965 56.400 -0.299 0.000 0.770 218 E CB 1.462 31.026 29.700 -0.227 0.000 1.104 218 E HN 0.852 nan 8.360 nan 0.000 0.403 219 G N 2.328 110.917 108.800 -0.353 0.000 2.828 219 G HA2 0.221 4.181 3.960 -0.000 0.000 0.244 219 G HA3 0.221 4.181 3.960 -0.000 0.000 0.244 219 G C -0.282 174.410 174.900 -0.347 0.000 1.365 219 G CA -0.317 44.599 45.100 -0.306 0.000 1.041 219 G HN 0.675 nan 8.290 nan 0.000 0.560 220 D N -3.046 117.176 120.400 -0.297 0.000 2.760 220 D HA 0.120 4.760 4.640 -0.000 0.000 0.314 220 D C -0.091 176.146 176.300 -0.105 0.000 1.464 220 D CA -0.860 52.989 54.000 -0.253 0.000 0.797 220 D CB -0.613 40.145 40.800 -0.069 0.000 1.149 220 D HN 0.520 nan 8.370 nan 0.000 0.455 221 Y N -0.948 119.284 120.300 -0.113 0.000 4.936 221 Y HA -0.311 4.239 4.550 -0.000 0.000 0.260 221 Y C 0.871 176.746 175.900 -0.041 0.000 0.928 221 Y CA 0.997 59.043 58.100 -0.090 0.000 1.869 221 Y CB -2.355 36.059 38.460 -0.077 0.000 1.344 221 Y HN 0.357 nan 8.280 nan 0.000 0.521 222 T N -2.596 112.000 114.554 0.070 0.000 2.922 222 T HA 0.341 4.691 4.350 -0.000 0.000 0.285 222 T C 0.649 175.393 174.700 0.073 0.000 1.005 222 T CA -0.109 62.044 62.100 0.088 0.000 1.061 222 T CB 1.684 70.594 68.868 0.071 0.000 1.007 222 T HN 0.253 nan 8.240 nan 0.000 0.502 223 Y N 2.031 122.333 120.300 0.004 0.000 2.165 223 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 223 Y C 1.937 177.831 175.900 -0.009 0.000 1.155 223 Y CA 2.093 60.191 58.100 -0.004 0.000 1.164 223 Y CB -0.476 37.995 38.460 0.019 0.000 0.978 223 Y HN 0.775 nan 8.280 nan 0.000 0.513 224 D N -0.193 120.218 120.400 0.018 0.000 2.092 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 224 D C 2.342 178.551 176.300 -0.152 0.000 0.994 224 D CA 2.221 56.171 54.000 -0.084 0.000 0.828 224 D CB -0.503 40.324 40.800 0.045 0.000 0.963 224 D HN 0.544 nan 8.370 nan 0.000 0.450 225 S N 0.609 116.246 115.700 -0.105 0.000 2.440 225 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 225 S C 2.149 176.643 174.600 -0.177 0.000 1.010 225 S CA 1.338 59.462 58.200 -0.126 0.000 0.972 225 S CB -0.696 62.433 63.200 -0.118 0.000 0.774 225 S HN 0.293 nan 8.310 nan 0.000 0.501 226 G N 1.510 110.181 108.800 -0.216 0.000 2.464 226 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 226 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 226 G C 1.348 176.098 174.900 -0.249 0.000 1.138 226 G CA 0.641 45.597 45.100 -0.240 0.000 0.793 226 G HN 0.582 nan 8.290 nan 0.000 0.539 227 I N 0.511 120.902 120.570 -0.298 0.000 2.163 227 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 227 I C 2.692 178.719 176.117 -0.150 0.000 1.081 227 I CA 1.255 62.411 61.300 -0.239 0.000 1.353 227 I CB -0.351 37.503 38.000 -0.244 0.000 1.054 227 I HN 0.174 nan 8.210 nan 0.000 0.407 228 E N 1.220 121.339 120.200 -0.135 0.000 2.070 228 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 228 E C 2.338 178.877 176.600 -0.101 0.000 1.004 228 E CA 1.546 57.887 56.400 -0.100 0.000 0.805 228 E CB -0.301 29.344 29.700 -0.090 0.000 0.744 228 E HN 0.516 nan 8.360 nan 0.000 0.451 229 A N 0.793 123.536 122.820 -0.129 0.000 1.917 229 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 229 A C 2.516 180.034 177.584 -0.110 0.000 1.182 229 A CA 2.004 53.961 52.037 -0.133 0.000 0.633 229 A CB -0.903 17.991 19.000 -0.178 0.000 0.819 229 A HN 0.183 nan 8.150 nan 0.000 0.448 230 V N -0.569 119.280 119.914 -0.109 0.000 2.427 230 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 230 V C 2.183 178.241 176.094 -0.060 0.000 1.051 230 V CA 1.965 64.214 62.300 -0.085 0.000 1.048 230 V CB -1.182 30.592 31.823 -0.081 0.000 0.666 230 V HN 0.611 nan 8.190 nan 0.000 0.456 231 E N 0.409 120.574 120.200 -0.058 0.000 2.051 231 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 231 E C 2.302 178.883 176.600 -0.031 0.000 0.991 231 E CA 1.117 57.494 56.400 -0.039 0.000 0.799 231 E CB -0.206 29.470 29.700 -0.040 0.000 0.748 231 E HN 0.397 nan 8.360 nan 0.000 0.449 232 K N 0.835 121.212 120.400 -0.039 0.000 2.097 232 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 232 K C 2.239 178.832 176.600 -0.012 0.000 1.049 232 K CA 0.719 56.990 56.287 -0.027 0.000 0.933 232 K CB -0.399 32.078 32.500 -0.038 0.000 0.717 232 K HN 0.179 nan 8.250 nan 0.000 0.442 233 L N 0.472 121.679 121.223 -0.028 0.000 2.017 233 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 233 L C 2.262 179.133 176.870 0.002 0.000 1.073 233 L CA 1.003 55.832 54.840 -0.018 0.000 0.745 233 L CB -0.375 41.642 42.059 -0.071 0.000 0.894 233 L HN 0.093 nan 8.230 nan 0.000 0.432 234 L N -0.655 120.562 121.223 -0.011 0.000 2.456 234 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 234 L C 0.946 177.827 176.870 0.019 0.000 1.148 234 L CA 0.494 55.336 54.840 0.003 0.000 0.825 234 L CB -0.302 41.754 42.059 -0.005 0.000 0.937 234 L HN 0.207 nan 8.230 nan 0.000 0.450 235 E N 0.709 120.920 120.200 0.018 0.000 2.110 235 E HA 0.110 4.460 4.350 -0.000 0.000 0.300 235 E C -0.221 176.404 176.600 0.041 0.000 1.278 235 E CA -0.073 56.340 56.400 0.021 0.000 1.365 235 E CB 0.241 29.947 29.700 0.010 0.000 1.283 235 E HN 0.159 nan 8.360 nan 0.000 0.490 236 E N -0.225 120.009 120.200 0.057 0.000 2.449 236 E HA 0.141 4.491 4.350 -0.000 0.000 0.278 236 E C -0.353 176.290 176.600 0.073 0.000 0.992 236 E CA -0.470 55.981 56.400 0.084 0.000 0.807 236 E CB 1.173 30.968 29.700 0.159 0.000 1.350 236 E HN -0.019 nan 8.360 nan 0.000 0.462 237 D N 0.237 120.679 120.400 0.070 0.000 2.202 237 D HA -0.022 4.618 4.640 -0.000 0.000 0.214 237 D C -0.265 176.081 176.300 0.076 0.000 0.967 237 D CA 0.608 54.641 54.000 0.054 0.000 0.871 237 D CB 0.329 41.150 40.800 0.035 0.000 1.020 237 D HN 0.258 nan 8.370 nan 0.000 0.474 238 E N 2.356 122.619 120.200 0.105 0.000 2.070 238 E HA 0.083 4.433 4.350 -0.000 0.000 0.282 238 E C -0.148 176.593 176.600 0.234 0.000 1.104 238 E CA -0.023 56.469 56.400 0.153 0.000 0.876 238 E CB 0.738 30.523 29.700 0.142 0.000 1.055 238 E HN 0.042 nan 8.360 nan 0.000 0.401 239 K N 4.778 125.268 120.400 0.150 0.000 2.310 239 K HA 0.240 4.560 4.320 -0.000 0.000 0.290 239 K C -2.157 174.498 176.600 0.092 0.000 1.077 239 K CA -1.917 54.433 56.287 0.104 0.000 0.922 239 K CB 0.378 32.916 32.500 0.063 0.000 1.057 239 K HN 0.257 nan 8.250 nan 0.000 0.479 240 P HA 0.020 nan 4.420 nan 0.000 0.271 240 P C 0.479 177.772 177.300 -0.011 0.000 1.216 240 P CA -0.058 62.968 63.100 -0.122 0.000 0.771 240 P CB 0.599 31.959 31.700 -0.567 0.000 0.864 241 T N -0.795 113.817 114.554 0.096 0.000 3.107 241 T HA 0.436 4.786 4.350 -0.000 0.000 0.249 241 T C 0.618 175.410 174.700 0.153 0.000 1.096 241 T CA -0.061 62.150 62.100 0.186 0.000 1.012 241 T CB 0.064 69.095 68.868 0.271 0.000 0.977 241 T HN 0.590 nan 8.240 nan 0.000 0.527 242 A N 0.819 123.630 122.820 -0.016 0.000 2.520 242 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 242 A C -1.242 176.289 177.584 -0.089 0.000 1.051 242 A CA -0.974 50.940 52.037 -0.205 0.000 0.690 242 A CB 1.297 19.949 19.000 -0.579 0.000 1.281 242 A HN 0.416 nan 8.150 nan 0.000 0.402 243 I N 1.479 122.026 120.570 -0.039 0.000 2.647 243 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 243 I C -1.268 174.943 176.117 0.157 0.000 1.078 243 I CA -0.557 60.762 61.300 0.032 0.000 1.048 243 I CB 2.192 40.177 38.000 -0.025 0.000 1.239 243 I HN 0.672 nan 8.210 nan 0.000 0.421 244 F N 6.850 126.849 119.950 0.081 0.000 2.436 244 F HA 0.708 5.235 4.527 -0.000 0.000 0.340 244 F C -0.913 175.020 175.800 0.222 0.000 1.113 244 F CA -0.922 57.159 58.000 0.134 0.000 1.022 244 F CB 1.339 40.417 39.000 0.130 0.000 1.128 244 F HN 0.041 nan 8.300 nan 0.000 0.466 245 V N 5.731 125.419 119.914 -0.376 0.000 2.555 245 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 245 V C 0.869 176.612 176.094 -0.585 0.000 1.038 245 V CA -0.319 61.739 62.300 -0.404 0.000 0.887 245 V CB 1.341 33.047 31.823 -0.196 0.000 0.991 245 V HN 0.956 nan 8.190 nan 0.000 0.434 246 G N 2.397 110.909 108.800 -0.479 0.000 2.679 246 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 246 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 246 G C 0.511 175.280 174.900 -0.218 0.000 1.137 246 G CA 0.634 45.493 45.100 -0.403 0.000 0.787 246 G HN 0.619 nan 8.290 nan 0.000 0.534 247 T N -0.739 113.737 114.554 -0.129 0.000 2.956 247 T HA 0.274 4.624 4.350 -0.000 0.000 0.312 247 T C -0.166 174.542 174.700 0.013 0.000 1.151 247 T CA -0.619 61.472 62.100 -0.015 0.000 1.024 247 T CB 2.108 70.975 68.868 -0.000 0.000 1.140 247 T HN -0.135 nan 8.240 nan 0.000 0.473 248 D N 1.121 121.560 120.400 0.065 0.000 2.117 248 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 248 D C 1.843 178.171 176.300 0.046 0.000 0.982 248 D CA 1.191 55.225 54.000 0.056 0.000 0.828 248 D CB 0.174 41.020 40.800 0.076 0.000 0.967 248 D HN 0.752 nan 8.370 nan 0.000 0.464 249 E N 0.097 120.337 120.200 0.067 0.000 2.070 249 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 249 E C 2.107 178.759 176.600 0.086 0.000 1.004 249 E CA 1.252 57.711 56.400 0.098 0.000 0.805 249 E CB -0.022 29.744 29.700 0.110 0.000 0.744 249 E HN 0.209 nan 8.360 nan 0.000 0.451 250 M N -0.125 119.478 119.600 0.006 0.000 2.175 250 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 250 M C 2.451 178.688 176.300 -0.105 0.000 1.063 250 M CA 1.242 56.493 55.300 -0.081 0.000 1.119 250 M CB -0.172 32.334 32.600 -0.156 0.000 1.377 250 M HN 0.234 nan 8.290 nan 0.000 0.415 251 A N 0.483 123.260 122.820 -0.072 0.000 1.978 251 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 251 A C 2.035 179.568 177.584 -0.085 0.000 1.170 251 A CA 1.413 53.406 52.037 -0.073 0.000 0.636 251 A CB -0.624 18.356 19.000 -0.034 0.000 0.810 251 A HN 0.344 nan 8.150 nan 0.000 0.448 252 L N -0.467 120.729 121.223 -0.046 0.000 2.027 252 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 252 L C 2.763 179.516 176.870 -0.195 0.000 1.074 252 L CA 2.004 56.793 54.840 -0.084 0.000 0.745 252 L CB -1.028 41.094 42.059 0.105 0.000 0.898 252 L HN 0.379 nan 8.230 nan 0.000 0.433 253 G N -1.465 107.184 108.800 -0.252 0.000 2.443 253 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 253 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 253 G C 1.554 176.268 174.900 -0.310 0.000 1.131 253 G CA 0.930 45.638 45.100 -0.655 0.000 0.775 253 G HN 0.267 nan 8.290 nan 0.000 0.547 254 V N 1.167 120.946 119.914 -0.224 0.000 2.548 254 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 254 V C 2.699 178.732 176.094 -0.102 0.000 1.055 254 V CA 0.738 62.947 62.300 -0.150 0.000 1.065 254 V CB -0.222 31.520 31.823 -0.135 0.000 0.681 254 V HN 0.265 nan 8.190 nan 0.000 0.462 255 I N -0.324 120.172 120.570 -0.124 0.000 2.163 255 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 255 I C 2.595 178.714 176.117 0.004 0.000 1.081 255 I CA 1.795 63.042 61.300 -0.087 0.000 1.353 255 I CB -1.151 36.754 38.000 -0.158 0.000 1.054 255 I HN 0.369 nan 8.210 nan 0.000 0.407 256 H N 0.567 119.649 119.070 0.020 0.000 2.293 256 H HA -0.063 4.493 4.556 0.000 0.000 0.300 256 H C 2.286 177.609 175.328 -0.008 0.000 1.082 256 H CA 1.376 57.444 56.048 0.033 0.000 1.308 256 H CB -1.039 28.785 29.762 0.104 0.000 1.375 256 H HN 0.315 nan 8.280 nan 0.000 0.495 257 G N 0.232 109.074 108.800 0.069 0.000 2.485 257 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 257 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 257 G C 1.854 176.759 174.900 0.007 0.000 1.115 257 G CA 1.197 46.299 45.100 0.002 0.000 0.751 257 G HN 0.559 nan 8.290 nan 0.000 0.567 258 A N -0.185 122.643 122.820 0.014 0.000 2.021 258 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 258 A C 2.280 179.882 177.584 0.031 0.000 1.163 258 A CA 1.338 53.383 52.037 0.012 0.000 0.676 258 A CB -0.118 18.885 19.000 0.004 0.000 0.818 258 A HN 0.431 nan 8.150 nan 0.000 0.453 259 Q N 0.025 119.859 119.800 0.057 0.000 2.083 259 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 259 Q C 1.240 177.264 176.000 0.040 0.000 0.969 259 Q CA 1.344 57.183 55.803 0.059 0.000 0.838 259 Q CB -0.185 28.612 28.738 0.098 0.000 0.900 259 Q HN 0.546 nan 8.270 nan 0.000 0.436 260 D N 0.733 121.156 120.400 0.038 0.000 2.123 260 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 260 D C 1.395 177.704 176.300 0.016 0.000 0.992 260 D CA 0.994 55.007 54.000 0.021 0.000 0.833 260 D CB -0.165 40.646 40.800 0.018 0.000 0.954 260 D HN 0.097 nan 8.370 nan 0.000 0.455 261 R N 0.317 120.826 120.500 0.015 0.000 2.346 261 R HA 0.113 4.453 4.340 -0.000 0.000 0.208 261 R C 1.246 177.554 176.300 0.014 0.000 1.052 261 R CA 0.538 56.645 56.100 0.011 0.000 1.116 261 R CB -0.829 29.475 30.300 0.007 0.000 1.003 261 R HN 0.241 nan 8.270 nan 0.000 0.482 262 G N 1.033 109.844 108.800 0.018 0.000 2.168 262 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 262 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 262 G C 0.189 175.102 174.900 0.022 0.000 0.997 262 G CA 0.181 45.293 45.100 0.019 0.000 0.708 262 G HN 0.297 nan 8.290 nan 0.000 0.520 263 L N 0.186 121.424 121.223 0.024 0.000 2.421 263 L HA 0.424 4.764 4.340 -0.000 0.000 0.263 263 L C 0.632 177.521 176.870 0.032 0.000 1.122 263 L CA -0.864 53.991 54.840 0.026 0.000 0.804 263 L CB 1.082 43.155 42.059 0.023 0.000 1.150 263 L HN 0.311 nan 8.230 nan 0.000 0.457 264 N N 1.094 119.814 118.700 0.034 0.000 2.372 264 N HA 0.284 5.024 4.740 -0.000 0.000 0.285 264 N C -1.424 174.111 175.510 0.042 0.000 1.008 264 N CA -0.403 52.669 53.050 0.038 0.000 0.880 264 N CB 2.007 40.514 38.487 0.034 0.000 1.239 264 N HN 0.220 nan 8.380 nan 0.000 0.484 265 V N 5.832 125.772 119.914 0.044 0.000 2.407 265 V HA 0.346 4.466 4.120 -0.000 0.000 0.278 265 V C -1.156 174.967 176.094 0.048 0.000 1.037 265 V CA -1.194 61.133 62.300 0.044 0.000 0.900 265 V CB 1.510 33.356 31.823 0.039 0.000 0.983 265 V HN 0.679 nan 8.190 nan 0.000 0.459 266 P HA 0.053 nan 4.420 nan 0.000 0.244 266 P C 0.855 178.198 177.300 0.071 0.000 1.191 266 P CA 0.256 63.393 63.100 0.062 0.000 0.829 266 P CB 0.464 32.207 31.700 0.071 0.000 1.008 267 N N 0.899 119.633 118.700 0.057 0.000 2.247 267 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 267 N C 0.990 176.532 175.510 0.053 0.000 1.009 267 N CA 1.404 54.485 53.050 0.052 0.000 0.872 267 N CB -0.327 38.182 38.487 0.037 0.000 0.980 267 N HN 0.261 nan 8.380 nan 0.000 0.436 268 D N -0.626 119.806 120.400 0.054 0.000 2.431 268 D HA 0.159 4.799 4.640 -0.000 0.000 0.227 268 D C 0.327 176.667 176.300 0.066 0.000 1.030 268 D CA 0.169 54.200 54.000 0.051 0.000 0.897 268 D CB 1.085 41.908 40.800 0.038 0.000 1.058 268 D HN 0.020 nan 8.370 nan 0.000 0.500 269 L N 2.053 123.315 121.223 0.066 0.000 2.969 269 L HA 0.126 4.466 4.340 -0.000 0.000 0.250 269 L C -1.045 175.848 176.870 0.039 0.000 0.953 269 L CA -0.361 54.514 54.840 0.059 0.000 1.066 269 L CB 0.960 43.037 42.059 0.030 0.000 1.497 269 L HN -0.106 nan 8.230 nan 0.000 0.512 270 E N 5.214 125.435 120.200 0.034 0.000 2.312 270 E HA 0.575 4.925 4.350 -0.000 0.000 0.259 270 E C -0.598 175.990 176.600 -0.020 0.000 1.122 270 E CA -0.677 55.730 56.400 0.013 0.000 0.922 270 E CB 2.805 32.521 29.700 0.026 0.000 1.109 270 E HN 0.515 nan 8.360 nan 0.000 0.442 271 I N -0.960 119.613 120.570 0.005 0.000 2.841 271 I HA 0.407 4.577 4.170 -0.000 0.000 0.298 271 I C -2.002 174.149 176.117 0.057 0.000 1.304 271 I CA -1.124 60.189 61.300 0.022 0.000 1.019 271 I CB 1.849 39.852 38.000 0.006 0.000 1.282 271 I HN 0.495 nan 8.210 nan 0.000 0.432 272 I N 5.414 126.060 120.570 0.127 0.000 2.406 272 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 272 I C 0.870 177.117 176.117 0.217 0.000 0.999 272 I CA 0.118 61.519 61.300 0.169 0.000 1.124 272 I CB 1.684 39.819 38.000 0.225 0.000 1.289 272 I HN 0.780 nan 8.210 nan 0.000 0.441 273 G N 4.293 113.169 108.800 0.128 0.000 2.531 273 G HA2 0.596 4.556 3.960 -0.000 0.000 0.281 273 G HA3 0.596 4.556 3.960 -0.000 0.000 0.281 273 G C -1.477 173.568 174.900 0.241 0.000 1.382 273 G CA -0.121 45.048 45.100 0.114 0.000 1.045 273 G HN 0.351 nan 8.290 nan 0.000 0.533 274 F N -1.036 118.931 119.950 0.028 0.000 2.615 274 F HA 0.452 4.979 4.527 -0.000 0.000 0.312 274 F C -0.135 175.701 175.800 0.058 0.000 1.119 274 F CA -0.501 57.545 58.000 0.076 0.000 0.979 274 F CB 2.128 41.169 39.000 0.068 0.000 1.266 274 F HN 0.578 nan 8.300 nan 0.000 0.444 275 D N 1.749 122.224 120.400 0.126 0.000 1.811 275 D HA -0.198 4.442 4.640 -0.000 0.000 0.252 275 D C -0.064 176.310 176.300 0.123 0.000 0.808 275 D CA 1.269 55.414 54.000 0.242 0.000 1.333 275 D CB -0.888 40.123 40.800 0.350 0.000 1.432 275 D HN 0.684 nan 8.370 nan 0.000 0.755 276 N N 0.623 119.363 118.700 0.068 0.000 2.726 276 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 276 N C -0.299 175.243 175.510 0.053 0.000 1.059 276 N CA 1.648 54.715 53.050 0.029 0.000 0.701 276 N CB -0.917 37.559 38.487 -0.019 0.000 0.899 276 N HN 0.639 nan 8.380 nan 0.000 0.548 277 T N -2.617 111.984 114.554 0.078 0.000 2.867 277 T HA 0.397 4.747 4.350 -0.000 0.000 0.286 277 T C 1.493 176.217 174.700 0.039 0.000 1.022 277 T CA -0.294 61.845 62.100 0.065 0.000 0.933 277 T CB 0.819 69.745 68.868 0.095 0.000 1.280 277 T HN 0.309 nan 8.240 nan 0.000 0.566 278 R N -0.421 120.097 120.500 0.029 0.000 2.127 278 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 278 R C 2.408 178.722 176.300 0.024 0.000 1.134 278 R CA 1.168 57.281 56.100 0.021 0.000 0.975 278 R CB -0.907 29.403 30.300 0.016 0.000 0.865 278 R HN 0.557 nan 8.270 nan 0.000 0.447 279 L N 0.460 121.702 121.223 0.033 0.000 2.081 279 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 279 L C 2.212 179.099 176.870 0.028 0.000 1.080 279 L CA 1.336 56.196 54.840 0.032 0.000 0.754 279 L CB -0.550 41.535 42.059 0.044 0.000 0.893 279 L HN 0.206 nan 8.230 nan 0.000 0.433 280 S N -0.739 114.978 115.700 0.029 0.000 2.420 280 S HA -0.198 4.272 4.470 -0.000 0.000 0.237 280 S C 1.864 176.475 174.600 0.019 0.000 1.023 280 S CA 1.930 60.142 58.200 0.021 0.000 0.991 280 S CB -0.545 62.665 63.200 0.017 0.000 0.792 280 S HN 0.694 nan 8.310 nan 0.000 0.488 281 T N -1.405 113.161 114.554 0.020 0.000 3.060 281 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 281 T C 0.788 175.503 174.700 0.024 0.000 1.079 281 T CA -0.079 62.033 62.100 0.020 0.000 1.013 281 T CB -0.336 68.542 68.868 0.016 0.000 0.975 281 T HN 0.269 nan 8.240 nan 0.000 0.518 282 M N 2.692 122.307 119.600 0.026 0.000 3.007 282 M HA 0.423 4.903 4.480 -0.000 0.000 0.288 282 M C -0.972 175.356 176.300 0.046 0.000 1.246 282 M CA -0.482 54.836 55.300 0.031 0.000 1.040 282 M CB 0.347 32.961 32.600 0.024 0.000 1.254 282 M HN 0.150 nan 8.290 nan 0.000 0.517 283 V N -2.713 117.230 119.914 0.049 0.000 3.206 283 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 283 V C -0.830 175.308 176.094 0.073 0.000 1.257 283 V CA -1.190 61.154 62.300 0.072 0.000 1.057 283 V CB 2.459 34.287 31.823 0.009 0.000 1.075 283 V HN 0.212 nan 8.190 nan 0.000 0.443 284 R N 1.845 122.410 120.500 0.107 0.000 2.502 284 R HA 0.597 4.937 4.340 -0.000 0.000 0.300 284 R C -2.969 173.385 176.300 0.090 0.000 0.984 284 R CA -1.706 54.445 56.100 0.085 0.000 0.882 284 R CB 2.425 32.774 30.300 0.081 0.000 1.180 284 R HN 0.678 nan 8.270 nan 0.000 0.444 285 P HA 0.088 nan 4.420 nan 0.000 0.274 285 P C -0.612 176.714 177.300 0.043 0.000 1.237 285 P CA -0.429 62.701 63.100 0.051 0.000 0.793 285 P CB 0.880 32.609 31.700 0.048 0.000 0.977 286 Q N 0.723 120.547 119.800 0.041 0.000 2.263 286 Q HA 0.036 4.376 4.340 -0.000 0.000 0.289 286 Q C 0.197 176.215 176.000 0.031 0.000 1.061 286 Q CA -0.237 55.587 55.803 0.034 0.000 0.927 286 Q CB 0.039 28.797 28.738 0.033 0.000 1.154 286 Q HN 0.338 nan 8.270 nan 0.000 0.378 287 L N 3.012 124.247 121.223 0.020 0.000 2.490 287 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 287 L C -0.257 176.618 176.870 0.009 0.000 1.201 287 L CA 0.863 55.712 54.840 0.015 0.000 0.869 287 L CB 0.969 43.032 42.059 0.006 0.000 1.123 287 L HN 0.463 nan 8.230 nan 0.000 0.484 288 T N 4.573 119.131 114.554 0.006 0.000 2.749 288 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 288 T C -0.219 174.442 174.700 -0.065 0.000 0.936 288 T CA -0.148 61.926 62.100 -0.044 0.000 1.060 288 T CB 0.452 69.306 68.868 -0.023 0.000 0.904 288 T HN 0.731 nan 8.240 nan 0.000 0.500 289 S N 2.620 118.254 115.700 -0.111 0.000 2.549 289 S HA 0.573 5.043 4.470 -0.000 0.000 0.280 289 S C -0.409 174.089 174.600 -0.170 0.000 1.109 289 S CA -0.718 57.436 58.200 -0.076 0.000 0.905 289 S CB 1.187 64.375 63.200 -0.021 0.000 1.081 289 S HN 0.417 nan 8.310 nan 0.000 0.477 290 V N 3.696 123.491 119.914 -0.199 0.000 2.637 290 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 290 V C 0.032 175.899 176.094 -0.378 0.000 1.046 290 V CA -0.205 61.864 62.300 -0.385 0.000 1.066 290 V CB 1.307 32.671 31.823 -0.764 0.000 0.968 290 V HN 0.689 nan 8.190 nan 0.000 0.483 291 V N 5.920 125.685 119.914 -0.247 0.000 2.389 291 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 291 V C 0.247 176.274 176.094 -0.112 0.000 1.049 291 V CA -0.077 62.139 62.300 -0.139 0.000 0.932 291 V CB 0.945 32.723 31.823 -0.075 0.000 1.011 291 V HN 0.949 nan 8.190 nan 0.000 0.475 292 Q N 8.294 128.066 119.800 -0.046 0.000 2.400 292 Q HA 0.330 4.670 4.340 -0.000 0.000 0.255 292 Q C -2.180 173.867 176.000 0.078 0.000 1.008 292 Q CA -2.039 53.797 55.803 0.054 0.000 0.841 292 Q CB 1.723 30.610 28.738 0.247 0.000 1.220 292 Q HN 0.516 nan 8.270 nan 0.000 0.474 293 P HA -0.115 nan 4.420 nan 0.000 0.229 293 P C 0.747 178.081 177.300 0.057 0.000 1.597 293 P CA 0.296 63.431 63.100 0.058 0.000 1.030 293 P CB -0.277 31.455 31.700 0.054 0.000 1.897 294 M N -1.116 118.499 119.600 0.025 0.000 2.144 294 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 294 M C 1.930 178.198 176.300 -0.053 0.000 1.067 294 M CA 1.891 57.144 55.300 -0.079 0.000 1.095 294 M CB -1.716 30.705 32.600 -0.298 0.000 1.365 294 M HN 0.050 nan 8.290 nan 0.000 0.406 295 Y N 2.183 122.444 120.300 -0.066 0.000 2.133 295 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 295 Y C 2.040 177.930 175.900 -0.016 0.000 1.134 295 Y CA 2.086 60.162 58.100 -0.041 0.000 1.133 295 Y CB -0.369 38.072 38.460 -0.031 0.000 0.987 295 Y HN 0.237 nan 8.280 nan 0.000 0.502 296 D N 0.496 120.947 120.400 0.085 0.000 2.149 296 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 296 D C 2.352 178.615 176.300 -0.060 0.000 0.990 296 D CA 1.823 55.838 54.000 0.025 0.000 0.839 296 D CB -0.343 40.517 40.800 0.101 0.000 0.948 296 D HN 0.473 nan 8.370 nan 0.000 0.460 297 I N 1.124 121.674 120.570 -0.033 0.000 2.163 297 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 297 I C 2.585 178.665 176.117 -0.062 0.000 1.085 297 I CA 1.474 62.765 61.300 -0.016 0.000 1.347 297 I CB -0.568 37.453 38.000 0.035 0.000 1.044 297 I HN 0.027 nan 8.210 nan 0.000 0.408 298 G N 0.452 109.174 108.800 -0.131 0.000 2.453 298 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 298 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 298 G C 1.881 176.670 174.900 -0.185 0.000 1.201 298 G CA 0.939 45.946 45.100 -0.155 0.000 0.784 298 G HN 0.495 nan 8.290 nan 0.000 0.545 299 A N 0.044 122.679 122.820 -0.308 0.000 1.903 299 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 299 A C 2.597 180.119 177.584 -0.103 0.000 1.191 299 A CA 2.341 54.239 52.037 -0.233 0.000 0.638 299 A CB -0.866 17.963 19.000 -0.286 0.000 0.823 299 A HN 0.367 nan 8.150 nan 0.000 0.451 300 V N -0.547 119.321 119.914 -0.078 0.000 2.626 300 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 300 V C 2.916 178.978 176.094 -0.053 0.000 1.067 300 V CA 1.719 63.992 62.300 -0.044 0.000 1.081 300 V CB -1.117 30.693 31.823 -0.021 0.000 0.686 300 V HN 0.658 nan 8.190 nan 0.000 0.468 301 A N -0.335 122.454 122.820 -0.052 0.000 1.854 301 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 301 A C 2.139 179.678 177.584 -0.075 0.000 1.192 301 A CA 2.034 54.047 52.037 -0.040 0.000 0.611 301 A CB -0.550 18.441 19.000 -0.016 0.000 0.832 301 A HN 0.417 nan 8.150 nan 0.000 0.442 302 M N -0.164 119.380 119.600 -0.093 0.000 2.149 302 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 302 M C 1.979 178.170 176.300 -0.181 0.000 1.064 302 M CA 1.567 56.787 55.300 -0.133 0.000 1.102 302 M CB -0.609 31.928 32.600 -0.105 0.000 1.369 302 M HN 0.412 nan 8.290 nan 0.000 0.408 303 R N -0.859 119.562 120.500 -0.131 0.000 2.070 303 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 303 R C 2.084 178.264 176.300 -0.201 0.000 1.138 303 R CA 1.857 57.870 56.100 -0.146 0.000 0.936 303 R CB -0.848 29.418 30.300 -0.055 0.000 0.839 303 R HN 0.388 nan 8.270 nan 0.000 0.429 304 L N 0.754 121.875 121.223 -0.170 0.000 2.127 304 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 304 L C 1.935 178.640 176.870 -0.276 0.000 1.089 304 L CA 1.366 56.058 54.840 -0.247 0.000 0.757 304 L CB -0.368 41.587 42.059 -0.172 0.000 0.899 304 L HN 0.199 nan 8.230 nan 0.000 0.434 305 L N -1.331 119.797 121.223 -0.158 0.000 2.027 305 L HA -0.158 4.183 4.340 -0.000 0.000 0.206 305 L C 2.366 179.138 176.870 -0.163 0.000 1.074 305 L CA 2.272 57.061 54.840 -0.086 0.000 0.745 305 L CB -0.967 41.020 42.059 -0.120 0.000 0.898 305 L HN 0.255 nan 8.230 nan 0.000 0.433 306 T N -0.579 113.792 114.554 -0.305 0.000 2.665 306 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 306 T C 1.901 176.474 174.700 -0.213 0.000 1.035 306 T CA 1.806 63.691 62.100 -0.359 0.000 1.151 306 T CB -0.210 68.256 68.868 -0.670 0.000 0.862 306 T HN 0.152 nan 8.240 nan 0.000 0.438 307 K N 0.298 120.552 120.400 -0.243 0.000 2.015 307 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 307 K C 1.946 178.474 176.600 -0.121 0.000 1.052 307 K CA 1.799 57.956 56.287 -0.216 0.000 0.937 307 K CB -0.526 31.762 32.500 -0.355 0.000 0.719 307 K HN 0.570 nan 8.250 nan 0.000 0.446 308 Y N -0.474 119.791 120.300 -0.058 0.000 2.153 308 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 308 Y C 2.396 178.275 175.900 -0.035 0.000 1.127 308 Y CA 0.877 58.954 58.100 -0.038 0.000 1.131 308 Y CB -0.133 38.304 38.460 -0.039 0.000 0.995 308 Y HN 0.010 nan 8.280 nan 0.000 0.505 309 M N 0.198 119.867 119.600 0.114 0.000 2.116 309 M HA -0.312 4.168 4.480 -0.000 0.000 0.255 309 M C 0.900 177.252 176.300 0.087 0.000 1.075 309 M CA 1.695 57.032 55.300 0.062 0.000 1.087 309 M CB -0.695 31.892 32.600 -0.022 0.000 1.340 309 M HN 0.328 nan 8.290 nan 0.000 0.402 310 N N 0.693 119.437 118.700 0.073 0.000 2.449 310 N HA 0.023 4.763 4.740 -0.000 0.000 0.191 310 N C -0.182 175.369 175.510 0.068 0.000 1.161 310 N CA 0.282 53.377 53.050 0.076 0.000 0.863 310 N CB -0.037 38.489 38.487 0.064 0.000 0.980 310 N HN 0.337 nan 8.380 nan 0.000 0.458 311 K N 0.199 120.650 120.400 0.085 0.000 3.071 311 K HA -0.210 4.110 4.320 -0.000 0.000 0.265 311 K C -0.530 176.116 176.600 0.076 0.000 1.060 311 K CA 0.720 57.059 56.287 0.088 0.000 0.767 311 K CB -1.363 31.174 32.500 0.061 0.000 1.241 311 K HN 0.465 nan 8.250 nan 0.000 0.486 312 E N 0.628 120.867 120.200 0.065 0.000 2.280 312 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 312 E C 0.525 177.145 176.600 0.034 0.000 1.064 312 E CA -0.307 56.114 56.400 0.035 0.000 0.900 312 E CB 0.880 30.583 29.700 0.005 0.000 1.123 312 E HN 0.265 nan 8.360 nan 0.000 0.418 313 T N -1.850 112.716 114.554 0.020 0.000 2.899 313 T HA 0.321 4.671 4.350 -0.000 0.000 0.295 313 T C -0.069 174.614 174.700 -0.028 0.000 1.033 313 T CA -0.777 61.336 62.100 0.022 0.000 1.084 313 T CB 0.659 69.540 68.868 0.023 0.000 0.979 313 T HN 0.105 nan 8.240 nan 0.000 0.532 314 V N 3.558 123.467 119.914 -0.009 0.000 2.439 314 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 314 V C 0.460 176.559 176.094 0.008 0.000 1.008 314 V CA -0.752 61.510 62.300 -0.064 0.000 0.846 314 V CB 1.209 32.912 31.823 -0.201 0.000 1.031 314 V HN 1.110 nan 8.190 nan 0.000 0.441 315 D N 1.687 122.087 120.400 0.000 0.000 2.328 315 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 315 D C 0.724 177.034 176.300 0.017 0.000 1.066 315 D CA 0.286 54.296 54.000 0.017 0.000 0.861 315 D CB 1.010 41.817 40.800 0.012 0.000 0.912 315 D HN 0.402 nan 8.370 nan 0.000 0.521 316 S N 0.037 115.742 115.700 0.008 0.000 2.216 316 S HA 0.216 4.686 4.470 -0.000 0.000 0.156 316 S C 0.807 175.419 174.600 0.021 0.000 1.665 316 S CA -0.257 57.951 58.200 0.013 0.000 1.262 316 S CB 0.453 63.653 63.200 0.001 0.000 1.207 316 S HN 0.138 nan 8.310 nan 0.000 0.427 317 S N 2.970 118.705 115.700 0.059 0.000 2.359 317 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 317 S C 0.983 175.641 174.600 0.096 0.000 1.035 317 S CA 0.800 59.068 58.200 0.112 0.000 1.018 317 S CB -0.208 63.074 63.200 0.136 0.000 0.876 317 S HN 0.831 nan 8.310 nan 0.000 0.448 318 I N 2.690 123.304 120.570 0.073 0.000 2.359 318 I HA 0.525 4.695 4.170 -0.000 0.000 0.284 318 I C -1.135 175.014 176.117 0.053 0.000 1.018 318 I CA -0.632 60.710 61.300 0.070 0.000 1.173 318 I CB 1.096 39.139 38.000 0.072 0.000 1.326 318 I HN -0.037 nan 8.210 nan 0.000 0.462 319 V N 7.543 127.486 119.914 0.049 0.000 2.509 319 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 319 V C 0.168 176.290 176.094 0.046 0.000 1.047 319 V CA -0.405 61.917 62.300 0.037 0.000 0.952 319 V CB 1.378 33.215 31.823 0.022 0.000 0.988 319 V HN 0.829 nan 8.190 nan 0.000 0.469 320 Q N 4.341 124.165 119.800 0.040 0.000 2.490 320 Q HA 0.481 4.821 4.340 -0.000 0.000 0.255 320 Q C -1.349 174.670 176.000 0.032 0.000 0.997 320 Q CA -0.496 55.331 55.803 0.041 0.000 0.709 320 Q CB 1.204 29.969 28.738 0.046 0.000 1.255 320 Q HN 0.734 nan 8.270 nan 0.000 0.486 321 L N 4.608 125.848 121.223 0.029 0.000 2.439 321 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 321 L C -1.930 174.961 176.870 0.034 0.000 1.179 321 L CA -1.894 52.961 54.840 0.026 0.000 0.828 321 L CB 0.140 42.215 42.059 0.027 0.000 1.106 321 L HN 0.494 nan 8.230 nan 0.000 0.467 322 P HA 0.077 nan 4.420 nan 0.000 0.270 322 P C -1.004 176.311 177.300 0.025 0.000 1.223 322 P CA 0.005 63.105 63.100 -0.001 0.000 0.785 322 P CB 0.432 32.102 31.700 -0.049 0.000 0.923 323 H N 0.409 119.448 119.070 -0.052 0.000 2.824 323 H HA 0.773 5.329 4.556 -0.000 0.000 0.345 323 H C -0.601 174.686 175.328 -0.067 0.000 1.252 323 H CA -0.887 55.113 56.048 -0.081 0.000 1.246 323 H CB 2.009 31.702 29.762 -0.116 0.000 1.908 323 H HN 0.371 nan 8.280 nan 0.000 0.601 324 R N 0.120 120.597 120.500 -0.039 0.000 2.741 324 R HA 0.378 4.718 4.340 -0.000 0.000 0.276 324 R C -1.934 174.323 176.300 -0.072 0.000 1.028 324 R CA -0.702 55.347 56.100 -0.085 0.000 0.865 324 R CB 1.899 32.157 30.300 -0.070 0.000 1.268 324 R HN 0.486 nan 8.270 nan 0.000 0.475 325 I N 1.305 121.811 120.570 -0.107 0.000 2.493 325 I HA 0.315 4.485 4.170 -0.000 0.000 0.298 325 I C -0.529 175.412 176.117 -0.293 0.000 0.998 325 I CA -0.395 60.730 61.300 -0.293 0.000 1.137 325 I CB 1.786 39.451 38.000 -0.558 0.000 1.310 325 I HN 0.475 nan 8.210 nan 0.000 0.445 326 E N 5.050 125.056 120.200 -0.323 0.000 2.121 326 E HA 0.418 4.768 4.350 -0.000 0.000 0.255 326 E C -1.448 175.021 176.600 -0.219 0.000 0.906 326 E CA -0.350 55.951 56.400 -0.166 0.000 0.745 326 E CB 0.210 29.859 29.700 -0.086 0.000 1.155 326 E HN 0.225 nan 8.360 nan 0.000 0.424 327 F N 3.329 123.281 119.950 0.003 0.000 2.495 327 F HA 0.369 4.896 4.527 -0.000 0.000 0.365 327 F C 1.459 177.265 175.800 0.010 0.000 1.090 327 F CA 0.173 58.178 58.000 0.008 0.000 1.235 327 F CB 0.776 39.780 39.000 0.005 0.000 1.119 327 F HN 0.373 nan 8.300 nan 0.000 0.562 328 R N 1.279 121.877 120.500 0.164 0.000 2.893 328 R HA 0.299 4.639 4.340 -0.000 0.000 0.108 328 R C 0.267 176.630 176.300 0.105 0.000 0.889 328 R CA -0.640 55.523 56.100 0.105 0.000 0.627 328 R CB 0.133 30.467 30.300 0.057 0.000 0.778 328 R HN 0.328 nan 8.270 nan 0.000 0.360 329 Q N 0.251 120.096 119.800 0.075 0.000 2.217 329 Q HA 0.105 4.445 4.340 -0.000 0.000 0.217 329 Q C 1.334 177.373 176.000 0.065 0.000 0.844 329 Q CA 0.340 56.184 55.803 0.068 0.000 0.957 329 Q CB 0.910 29.680 28.738 0.053 0.000 1.127 329 Q HN 0.529 nan 8.270 nan 0.000 0.503 330 S N -1.681 114.056 115.700 0.062 0.000 2.481 330 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 330 S C 0.988 175.626 174.600 0.063 0.000 0.996 330 S CA 0.241 58.471 58.200 0.051 0.000 0.942 330 S CB 0.092 63.313 63.200 0.035 0.000 0.768 330 S HN 0.113 nan 8.310 nan 0.000 0.520 331 T N 1.352 115.961 114.554 0.092 0.000 2.888 331 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 331 T C -0.407 174.362 174.700 0.114 0.000 1.017 331 T CA -0.774 61.397 62.100 0.119 0.000 1.022 331 T CB 1.647 70.637 68.868 0.203 0.000 1.013 331 T HN 0.332 nan 8.240 nan 0.000 0.465 332 K N 0.000 120.464 120.400 0.106 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.336 56.287 0.081 0.000 0.838 332 K CB 0.000 32.556 32.500 0.093 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543