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 3ha6_1_A DATA FIRST_RESID 124 DATA SEQUENCE GKRQWALEDF EIGRPLGKGK FGNVYLAREK QSKFILALKV LFKAQLEKAG DATA SEQUENCE VEHQLRREVE IQSHLRHPNI LRLYGYFHDA TRVYLILEYA PLGTVYRELQ DATA SEQUENCE KLSKFDEQRT ATYITELANA LSYCHSKRVI HRDIKPENLL LGSAGELKIA DATA SEQUENCE DFGWSVHAPS SRRXXLCGTL DYLPPEMIEG RMHDEKVDLW SLGVLCYEFL DATA SEQUENCE VGKPPFEANT YQETYKRISR VEFTFPDFVT EGARDLISRL LKHNPSQRPM DATA SEQUENCE LREVLEHPWI TANSS 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 124 G C 0.000 174.871 174.900 -0.048 0.000 0.946 124 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 125 K N -0.038 120.323 120.400 -0.065 0.000 2.245 125 K HA 0.579 4.901 4.320 0.002 0.000 0.234 125 K C 0.334 176.857 176.600 -0.128 0.000 1.021 125 K CA -0.821 55.409 56.287 -0.095 0.000 0.898 125 K CB 1.549 33.986 32.500 -0.105 0.000 1.163 125 K HN 0.510 nan 8.250 nan 0.000 0.459 126 R N 1.851 122.254 120.500 -0.162 0.000 2.537 126 R HA -0.083 4.258 4.340 0.002 0.000 0.281 126 R C -0.616 175.514 176.300 -0.283 0.000 0.988 126 R CA 0.555 56.531 56.100 -0.205 0.000 1.077 126 R CB 0.411 30.575 30.300 -0.226 0.000 0.932 126 R HN 0.384 nan 8.270 nan 0.000 0.409 127 Q N 3.916 123.565 119.800 -0.253 0.000 2.266 127 Q HA 0.117 4.458 4.340 0.002 0.000 0.261 127 Q C -0.655 175.167 176.000 -0.296 0.000 0.985 127 Q CA -0.605 55.034 55.803 -0.273 0.000 0.873 127 Q CB 1.107 29.764 28.738 -0.136 0.000 1.306 127 Q HN 0.570 nan 8.270 nan 0.000 0.447 128 W N 1.016 122.179 121.300 -0.228 0.000 2.364 128 W HA 0.189 4.851 4.660 0.003 0.000 0.343 128 W C 0.396 176.491 176.519 -0.707 0.000 1.237 128 W CA 0.051 57.123 57.345 -0.456 0.000 1.319 128 W CB 0.404 29.594 29.460 -0.450 0.000 1.179 128 W HN 0.569 nan 8.180 nan 0.000 0.578 129 A N 2.702 125.237 122.820 -0.474 0.000 2.515 129 A HA 0.430 4.751 4.320 0.002 0.000 0.298 129 A C -0.041 177.294 177.584 -0.416 0.000 1.059 129 A CA -0.831 50.927 52.037 -0.465 0.000 0.698 129 A CB 1.424 20.288 19.000 -0.226 0.000 1.289 129 A HN 0.687 nan 8.150 nan 0.000 0.404 130 L N 0.789 121.895 121.223 -0.194 0.000 2.127 130 L HA -0.089 4.252 4.340 0.002 0.000 0.211 130 L C 1.646 178.545 176.870 0.049 0.000 1.089 130 L CA 2.346 57.205 54.840 0.031 0.000 0.757 130 L CB -0.483 41.557 42.059 -0.032 0.000 0.899 130 L HN 0.830 nan 8.230 nan 0.000 0.434 131 E N -0.418 119.755 120.200 -0.045 0.000 2.516 131 E HA -0.113 4.238 4.350 0.002 0.000 0.199 131 E C 1.305 177.834 176.600 -0.119 0.000 1.069 131 E CA 0.614 56.980 56.400 -0.058 0.000 0.876 131 E CB -0.285 29.376 29.700 -0.065 0.000 0.843 131 E HN 0.509 nan 8.360 nan 0.000 0.530 132 D N -0.775 119.489 120.400 -0.227 0.000 2.349 132 D HA 0.024 4.666 4.640 0.002 0.000 0.215 132 D C -0.453 175.464 176.300 -0.639 0.000 1.016 132 D CA 0.398 54.114 54.000 -0.474 0.000 0.870 132 D CB 0.212 40.618 40.800 -0.656 0.000 0.917 132 D HN 0.129 nan 8.370 nan 0.000 0.524 133 F N 0.910 120.840 119.950 -0.032 0.000 2.529 133 F HA 0.313 4.841 4.527 0.002 0.000 0.320 133 F C 0.515 176.298 175.800 -0.029 0.000 1.118 133 F CA -1.080 56.907 58.000 -0.021 0.000 0.915 133 F CB 1.622 40.609 39.000 -0.022 0.000 1.161 133 F HN -0.402 nan 8.300 nan 0.000 0.445 134 E N 3.989 124.275 120.200 0.144 0.000 2.229 134 E HA 0.368 4.719 4.350 0.002 0.000 0.283 134 E C -0.604 176.041 176.600 0.074 0.000 1.030 134 E CA -0.533 55.912 56.400 0.075 0.000 0.836 134 E CB 1.403 31.126 29.700 0.038 0.000 1.068 134 E HN 0.280 nan 8.360 nan 0.000 0.401 135 I N 2.162 122.751 120.570 0.031 0.000 2.498 135 I HA 0.404 4.575 4.170 0.002 0.000 0.301 135 I C 0.886 177.008 176.117 0.009 0.000 0.984 135 I CA -0.169 61.132 61.300 0.001 0.000 1.204 135 I CB 1.158 39.099 38.000 -0.098 0.000 1.362 135 I HN 0.650 nan 8.210 nan 0.000 0.471 136 G N 4.646 113.470 108.800 0.040 0.000 3.264 136 G HA2 0.366 4.327 3.960 0.002 0.000 0.168 136 G HA3 0.366 4.327 3.960 0.002 0.000 0.168 136 G C -0.330 174.644 174.900 0.123 0.000 1.145 136 G CA -0.814 44.317 45.100 0.053 0.000 0.855 136 G HN 0.510 nan 8.290 nan 0.000 0.629 137 R N 0.933 121.490 120.500 0.095 0.000 2.566 137 R HA 0.101 4.442 4.340 0.002 0.000 0.273 137 R C -2.242 174.151 176.300 0.155 0.000 0.981 137 R CA -0.454 55.712 56.100 0.111 0.000 1.091 137 R CB 0.145 30.481 30.300 0.059 0.000 0.924 137 R HN 0.095 nan 8.270 nan 0.000 0.411 138 P HA 0.026 nan 4.420 nan 0.000 0.276 138 P C 0.004 177.260 177.300 -0.073 0.000 1.253 138 P CA 0.103 63.147 63.100 -0.093 0.000 0.766 138 P CB 0.684 32.289 31.700 -0.158 0.000 0.845 139 L N 1.874 123.047 121.223 -0.082 0.000 2.072 139 L HA 0.191 4.533 4.340 0.002 0.000 0.205 139 L C 1.307 178.157 176.870 -0.033 0.000 1.079 139 L CA 1.196 56.031 54.840 -0.009 0.000 0.752 139 L CB -0.450 41.639 42.059 0.050 0.000 0.906 139 L HN 0.505 nan 8.230 nan 0.000 0.436 140 G N -0.542 108.200 108.800 -0.097 0.000 2.759 140 G HA2 0.335 4.296 3.960 0.002 0.000 0.297 140 G HA3 0.335 4.296 3.960 0.002 0.000 0.297 140 G C -1.779 173.044 174.900 -0.128 0.000 1.434 140 G CA -0.531 44.520 45.100 -0.081 0.000 0.980 140 G HN -0.212 nan 8.290 nan 0.000 0.531 141 K N 0.410 120.753 120.400 -0.094 0.000 2.118 141 K HA 0.737 5.059 4.320 0.002 0.000 0.267 141 K C 0.219 176.774 176.600 -0.076 0.000 0.991 141 K CA -0.302 55.931 56.287 -0.090 0.000 0.916 141 K CB 1.504 33.964 32.500 -0.066 0.000 1.041 141 K HN 0.715 nan 8.250 nan 0.000 0.455 142 G N 1.542 110.301 108.800 -0.069 0.000 2.725 142 G HA2 0.155 4.116 3.960 0.002 0.000 0.288 142 G HA3 0.155 4.116 3.960 0.002 0.000 0.288 142 G C -0.258 174.563 174.900 -0.131 0.000 1.399 142 G CA -0.568 44.485 45.100 -0.078 0.000 0.859 142 G HN 0.691 nan 8.290 nan 0.000 0.479 143 K N -0.978 119.256 120.400 -0.277 0.000 2.097 143 K HA 0.039 4.360 4.320 0.002 0.000 0.205 143 K C 0.955 177.224 176.600 -0.552 0.000 1.050 143 K CA 1.428 57.394 56.287 -0.536 0.000 0.938 143 K CB -0.188 31.762 32.500 -0.918 0.000 0.718 143 K HN 0.401 nan 8.250 nan 0.000 0.442 144 F N -0.052 119.908 119.950 0.017 0.000 2.639 144 F HA 0.354 4.883 4.527 0.003 0.000 0.302 144 F C 0.674 176.588 175.800 0.189 0.000 1.097 144 F CA -0.037 58.007 58.000 0.073 0.000 1.294 144 F CB 1.400 40.417 39.000 0.028 0.000 1.027 144 F HN 0.136 nan 8.300 nan 0.000 0.550 145 G N 0.109 109.057 108.800 0.247 0.000 2.361 145 G HA2 0.001 3.962 3.960 0.002 0.000 0.331 145 G HA3 0.001 3.962 3.960 0.002 0.000 0.331 145 G C -1.678 173.280 174.900 0.097 0.000 1.324 145 G CA -1.230 44.035 45.100 0.275 0.000 0.984 145 G HN -0.045 nan 8.290 nan 0.000 0.586 146 N N -1.422 117.305 118.700 0.045 0.000 2.483 146 N HA 0.706 5.448 4.740 0.002 0.000 0.285 146 N C -0.125 175.236 175.510 -0.249 0.000 1.210 146 N CA -0.482 52.447 53.050 -0.201 0.000 0.931 146 N CB 1.740 39.918 38.487 -0.515 0.000 1.220 146 N HN 0.639 nan 8.380 nan 0.000 0.542 147 V N 0.954 120.682 119.914 -0.310 0.000 2.427 147 V HA 0.425 4.547 4.120 0.002 0.000 0.286 147 V C -0.945 174.941 176.094 -0.347 0.000 1.034 147 V CA -0.614 61.568 62.300 -0.198 0.000 0.893 147 V CB 0.025 31.803 31.823 -0.076 0.000 0.982 147 V HN 0.464 nan 8.190 nan 0.000 0.452 148 Y N 2.962 123.264 120.300 0.003 0.000 2.429 148 Y HA 0.573 5.124 4.550 0.002 0.000 0.342 148 Y C -0.045 175.837 175.900 -0.030 0.000 1.004 148 Y CA -1.082 57.016 58.100 -0.003 0.000 1.075 148 Y CB 1.866 40.326 38.460 -0.000 0.000 1.214 148 Y HN 0.548 nan 8.280 nan 0.000 0.455 149 L N 3.343 124.626 121.223 0.100 0.000 2.534 149 L HA 0.462 4.803 4.340 0.002 0.000 0.271 149 L C -0.166 176.698 176.870 -0.010 0.000 1.178 149 L CA 0.338 55.153 54.840 -0.040 0.000 0.907 149 L CB -0.655 41.335 42.059 -0.114 0.000 1.164 149 L HN 0.707 nan 8.230 nan 0.000 0.482 150 A N 6.492 129.286 122.820 -0.044 0.000 2.401 150 A HA 0.808 5.129 4.320 0.002 0.000 0.310 150 A C -0.666 176.942 177.584 0.040 0.000 1.075 150 A CA -0.812 51.236 52.037 0.019 0.000 0.746 150 A CB 1.167 20.160 19.000 -0.012 0.000 1.277 150 A HN 0.726 nan 8.150 nan 0.000 0.425 151 R N 1.351 121.921 120.500 0.117 0.000 2.534 151 R HA 0.342 4.684 4.340 0.002 0.000 0.301 151 R C -0.993 175.425 176.300 0.197 0.000 0.961 151 R CA -0.473 55.696 56.100 0.114 0.000 0.871 151 R CB 1.370 31.694 30.300 0.040 0.000 1.170 151 R HN 0.797 nan 8.270 nan 0.000 0.446 152 E N 3.754 124.070 120.200 0.193 0.000 2.259 152 E HA 0.050 4.401 4.350 0.002 0.000 0.281 152 E C -0.089 176.512 176.600 0.002 0.000 1.037 152 E CA 0.148 56.567 56.400 0.032 0.000 0.854 152 E CB 1.226 30.972 29.700 0.077 0.000 1.051 152 E HN 0.583 nan 8.360 nan 0.000 0.409 153 K N 2.999 123.354 120.400 -0.075 0.000 2.009 153 K HA -0.199 4.122 4.320 0.002 0.000 0.210 153 K C 1.995 178.575 176.600 -0.033 0.000 1.049 153 K CA 1.597 57.855 56.287 -0.048 0.000 0.929 153 K CB 0.028 32.483 32.500 -0.076 0.000 0.714 153 K HN 0.525 nan 8.250 nan 0.000 0.440 154 Q N 0.150 119.919 119.800 -0.052 0.000 2.170 154 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 154 Q C 2.028 178.017 176.000 -0.019 0.000 0.976 154 Q CA 1.840 57.617 55.803 -0.044 0.000 0.858 154 Q CB 0.071 28.769 28.738 -0.068 0.000 0.907 154 Q HN 0.384 nan 8.270 nan 0.000 0.433 155 S N -1.112 114.593 115.700 0.008 0.000 2.505 155 S HA 0.157 4.628 4.470 0.002 0.000 0.216 155 S C 0.297 174.949 174.600 0.087 0.000 1.018 155 S CA -0.280 57.942 58.200 0.036 0.000 0.911 155 S CB 0.379 63.594 63.200 0.026 0.000 0.818 155 S HN 0.193 nan 8.310 nan 0.000 0.497 156 K N 0.420 120.871 120.400 0.085 0.000 3.162 156 K HA -0.164 4.158 4.320 0.002 0.000 0.268 156 K C -0.936 175.752 176.600 0.147 0.000 1.062 156 K CA 0.416 56.755 56.287 0.086 0.000 0.769 156 K CB -2.041 30.491 32.500 0.054 0.000 1.274 156 K HN 0.537 nan 8.250 nan 0.000 0.478 157 F N 1.266 121.222 119.950 0.010 0.000 2.443 157 F HA 0.415 4.944 4.527 0.002 0.000 0.335 157 F C 0.350 176.170 175.800 0.035 0.000 1.104 157 F CA -1.425 56.586 58.000 0.018 0.000 1.013 157 F CB 0.768 39.768 39.000 0.001 0.000 1.136 157 F HN -0.074 nan 8.300 nan 0.000 0.470 158 I N 7.538 127.707 120.570 -0.668 0.000 2.342 158 I HA 0.305 4.476 4.170 0.002 0.000 0.291 158 I C -0.297 175.582 176.117 -0.396 0.000 1.010 158 I CA -0.166 60.867 61.300 -0.445 0.000 1.308 158 I CB 0.647 38.413 38.000 -0.390 0.000 1.400 158 I HN 0.563 nan 8.210 nan 0.000 0.488 159 L N 4.787 125.924 121.223 -0.143 0.000 2.277 159 L HA 0.792 5.133 4.340 0.002 0.000 0.254 159 L C -0.183 176.698 176.870 0.018 0.000 1.044 159 L CA -0.948 53.917 54.840 0.041 0.000 0.842 159 L CB 2.010 44.152 42.059 0.139 0.000 1.422 159 L HN 0.582 nan 8.230 nan 0.000 0.422 160 A N 1.366 124.244 122.820 0.097 0.000 2.291 160 A HA 0.693 5.014 4.320 0.002 0.000 0.311 160 A C -1.264 176.324 177.584 0.007 0.000 1.224 160 A CA -0.319 51.761 52.037 0.071 0.000 0.821 160 A CB 0.975 20.054 19.000 0.131 0.000 1.172 160 A HN 0.496 nan 8.150 nan 0.000 0.494 161 L N 2.555 123.767 121.223 -0.018 0.000 2.262 161 L HA 0.456 4.797 4.340 0.002 0.000 0.288 161 L C 0.170 177.067 176.870 0.044 0.000 1.035 161 L CA -0.104 54.693 54.840 -0.073 0.000 0.820 161 L CB 0.885 42.834 42.059 -0.183 0.000 1.204 161 L HN 0.658 nan 8.230 nan 0.000 0.424 162 K N 4.062 124.459 120.400 -0.005 0.000 2.227 162 K HA 0.560 4.881 4.320 0.002 0.000 0.280 162 K C -1.458 175.118 176.600 -0.040 0.000 1.041 162 K CA -0.577 55.707 56.287 -0.005 0.000 0.905 162 K CB 1.060 33.544 32.500 -0.027 0.000 1.068 162 K HN 0.469 nan 8.250 nan 0.000 0.470 163 V N 6.816 126.716 119.914 -0.023 0.000 2.350 163 V HA 0.360 4.481 4.120 0.002 0.000 0.285 163 V C -0.678 175.279 176.094 -0.227 0.000 1.014 163 V CA -0.820 61.363 62.300 -0.195 0.000 0.831 163 V CB 1.032 32.840 31.823 -0.025 0.000 1.000 163 V HN 0.674 nan 8.190 nan 0.000 0.433 164 L N 5.041 126.045 121.223 -0.365 0.000 2.346 164 L HA 0.618 4.959 4.340 0.002 0.000 0.276 164 L C -0.759 175.927 176.870 -0.307 0.000 1.006 164 L CA -0.321 54.410 54.840 -0.183 0.000 0.817 164 L CB 1.793 43.762 42.059 -0.151 0.000 1.272 164 L HN 0.386 nan 8.230 nan 0.000 0.421 165 F N 1.994 121.923 119.950 -0.034 0.000 2.411 165 F HA 0.307 4.835 4.527 0.003 0.000 0.355 165 F C 1.408 177.187 175.800 -0.034 0.000 1.117 165 F CA -0.361 57.620 58.000 -0.031 0.000 1.139 165 F CB 1.190 40.203 39.000 0.022 0.000 1.120 165 F HN 0.456 nan 8.300 nan 0.000 0.493 166 K N 2.352 122.796 120.400 0.073 0.000 2.063 166 K HA -0.190 4.131 4.320 0.002 0.000 0.208 166 K C 2.165 178.800 176.600 0.058 0.000 1.048 166 K CA 1.441 57.742 56.287 0.022 0.000 0.928 166 K CB -0.200 32.308 32.500 0.013 0.000 0.713 166 K HN 0.755 nan 8.250 nan 0.000 0.442 167 A N 1.499 124.387 122.820 0.114 0.000 1.940 167 A HA -0.258 4.063 4.320 0.002 0.000 0.219 167 A C 2.008 179.650 177.584 0.096 0.000 1.176 167 A CA 1.557 53.649 52.037 0.092 0.000 0.631 167 A CB -0.405 18.651 19.000 0.093 0.000 0.814 167 A HN 0.349 nan 8.150 nan 0.000 0.446 168 Q N -0.742 119.152 119.800 0.157 0.000 2.163 168 Q HA 0.103 4.444 4.340 0.002 0.000 0.198 168 Q C 2.022 178.167 176.000 0.240 0.000 0.954 168 Q CA 0.878 56.819 55.803 0.229 0.000 0.851 168 Q CB -0.209 28.715 28.738 0.311 0.000 0.928 168 Q HN 0.664 nan 8.270 nan 0.000 0.459 169 L N 0.694 121.932 121.223 0.025 0.000 2.046 169 L HA -0.202 4.139 4.340 0.002 0.000 0.208 169 L C 2.010 178.797 176.870 -0.137 0.000 1.077 169 L CA 1.362 56.026 54.840 -0.293 0.000 0.747 169 L CB -0.266 41.586 42.059 -0.347 0.000 0.896 169 L HN 0.208 nan 8.230 nan 0.000 0.432 170 E N -0.388 119.784 120.200 -0.047 0.000 2.158 170 E HA -0.152 4.199 4.350 0.002 0.000 0.191 170 E C 2.154 178.760 176.600 0.011 0.000 0.982 170 E CA 0.421 56.807 56.400 -0.023 0.000 0.823 170 E CB 0.082 29.777 29.700 -0.008 0.000 0.766 170 E HN 0.259 nan 8.360 nan 0.000 0.468 171 K N 0.505 120.930 120.400 0.042 0.000 2.097 171 K HA -0.074 4.247 4.320 0.002 0.000 0.206 171 K C 1.878 178.519 176.600 0.069 0.000 1.049 171 K CA 1.180 57.500 56.287 0.056 0.000 0.933 171 K CB 0.001 32.543 32.500 0.070 0.000 0.717 171 K HN 0.055 nan 8.250 nan 0.000 0.442 172 A N -0.019 122.863 122.820 0.104 0.000 2.218 172 A HA 0.174 4.496 4.320 0.002 0.000 0.209 172 A C 0.991 178.613 177.584 0.063 0.000 1.168 172 A CA 0.835 52.951 52.037 0.131 0.000 0.804 172 A CB -0.061 19.128 19.000 0.315 0.000 0.834 172 A HN 0.404 nan 8.150 nan 0.000 0.482 173 G N -0.425 108.384 108.800 0.015 0.000 2.333 173 G HA2 -0.132 3.829 3.960 0.002 0.000 0.296 173 G HA3 -0.132 3.829 3.960 0.002 0.000 0.296 173 G C 0.554 175.431 174.900 -0.039 0.000 1.059 173 G CA 0.803 45.900 45.100 -0.004 0.000 1.050 173 G HN 1.666 nan 8.290 nan 0.000 0.508 174 V N -2.544 117.293 119.914 -0.129 0.000 3.330 174 V HA 0.502 4.623 4.120 0.002 0.000 0.309 174 V C 1.728 177.662 176.094 -0.267 0.000 1.481 174 V CA 1.157 63.318 62.300 -0.233 0.000 1.068 174 V CB 0.722 32.332 31.823 -0.355 0.000 0.935 174 V HN 0.522 nan 8.190 nan 0.000 0.453 175 E N 1.356 121.445 120.200 -0.185 0.000 2.153 175 E HA -0.319 4.032 4.350 0.002 0.000 0.194 175 E C 1.936 178.483 176.600 -0.088 0.000 0.988 175 E CA 2.329 58.632 56.400 -0.162 0.000 0.811 175 E CB -0.661 28.967 29.700 -0.121 0.000 0.746 175 E HN 0.738 nan 8.360 nan 0.000 0.466 176 H N 0.286 119.262 119.070 -0.157 0.000 2.353 176 H HA -0.031 4.526 4.556 0.002 0.000 0.300 176 H C 1.623 176.857 175.328 -0.156 0.000 1.090 176 H CA 2.215 58.188 56.048 -0.125 0.000 1.327 176 H CB -0.197 29.517 29.762 -0.080 0.000 1.383 176 H HN 0.203 nan 8.280 nan 0.000 0.508 177 Q N -0.322 119.296 119.800 -0.304 0.000 2.167 177 Q HA -0.022 4.320 4.340 0.002 0.000 0.202 177 Q C 2.379 178.177 176.000 -0.337 0.000 0.970 177 Q CA 1.103 56.641 55.803 -0.442 0.000 0.855 177 Q CB -0.368 27.978 28.738 -0.654 0.000 0.911 177 Q HN 0.426 nan 8.270 nan 0.000 0.438 178 L N 0.191 121.239 121.223 -0.291 0.000 2.093 178 L HA -0.082 4.259 4.340 0.002 0.000 0.208 178 L C 2.171 178.917 176.870 -0.207 0.000 1.085 178 L CA 1.693 56.380 54.840 -0.256 0.000 0.755 178 L CB -0.246 41.650 42.059 -0.272 0.000 0.904 178 L HN 0.062 nan 8.230 nan 0.000 0.435 179 R N -0.783 119.619 120.500 -0.162 0.000 2.075 179 R HA -0.114 4.227 4.340 0.002 0.000 0.232 179 R C 2.452 178.689 176.300 -0.106 0.000 1.126 179 R CA 1.284 57.306 56.100 -0.131 0.000 0.963 179 R CB -0.105 30.172 30.300 -0.038 0.000 0.858 179 R HN 0.332 nan 8.270 nan 0.000 0.435 180 R N 0.104 120.542 120.500 -0.105 0.000 2.081 180 R HA -0.164 4.178 4.340 0.002 0.000 0.235 180 R C 2.255 178.522 176.300 -0.054 0.000 1.131 180 R CA 1.752 57.808 56.100 -0.074 0.000 0.960 180 R CB -0.187 30.043 30.300 -0.117 0.000 0.856 180 R HN 0.382 nan 8.270 nan 0.000 0.436 181 E N 0.396 120.545 120.200 -0.085 0.000 2.038 181 E HA -0.187 4.165 4.350 0.002 0.000 0.195 181 E C 1.826 178.380 176.600 -0.077 0.000 1.000 181 E CA 1.775 58.154 56.400 -0.035 0.000 0.803 181 E CB 0.081 29.745 29.700 -0.060 0.000 0.750 181 E HN 0.080 nan 8.360 nan 0.000 0.448 182 V N 1.537 121.369 119.914 -0.137 0.000 2.295 182 V HA -0.239 3.883 4.120 0.002 0.000 0.246 182 V C 2.223 178.231 176.094 -0.143 0.000 1.049 182 V CA 2.281 64.469 62.300 -0.186 0.000 1.024 182 V CB -0.653 30.956 31.823 -0.357 0.000 0.648 182 V HN 0.315 nan 8.190 nan 0.000 0.447 183 E N -0.247 119.896 120.200 -0.095 0.000 2.150 183 E HA -0.122 4.229 4.350 0.002 0.000 0.193 183 E C 2.116 178.787 176.600 0.118 0.000 0.985 183 E CA 1.262 57.678 56.400 0.026 0.000 0.814 183 E CB -0.075 29.636 29.700 0.018 0.000 0.752 183 E HN 0.586 nan 8.360 nan 0.000 0.466 184 I N 0.572 121.154 120.570 0.020 0.000 2.364 184 I HA -0.191 3.980 4.170 0.002 0.000 0.241 184 I C 2.744 178.799 176.117 -0.104 0.000 1.082 184 I CA 0.575 61.879 61.300 0.008 0.000 1.401 184 I CB -0.160 37.856 38.000 0.027 0.000 1.126 184 I HN -0.005 nan 8.210 nan 0.000 0.429 185 Q N 0.842 120.490 119.800 -0.253 0.000 2.112 185 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 185 Q C 2.262 178.107 176.000 -0.258 0.000 0.987 185 Q CA 2.548 58.082 55.803 -0.449 0.000 0.858 185 Q CB -0.075 28.405 28.738 -0.428 0.000 0.905 185 Q HN 0.574 nan 8.270 nan 0.000 0.420 186 S N -1.384 114.190 115.700 -0.211 0.000 2.474 186 S HA -0.151 4.320 4.470 0.002 0.000 0.235 186 S C 0.846 175.257 174.600 -0.316 0.000 0.997 186 S CA 1.222 59.274 58.200 -0.247 0.000 0.949 186 S CB -0.275 62.761 63.200 -0.273 0.000 0.766 186 S HN 0.535 nan 8.310 nan 0.000 0.517 187 H N 0.128 119.180 119.070 -0.031 0.000 2.549 187 H HA 0.497 5.054 4.556 0.002 0.000 0.279 187 H C -0.306 175.047 175.328 0.042 0.000 1.018 187 H CA -0.362 55.688 56.048 0.003 0.000 1.175 187 H CB 0.174 29.922 29.762 -0.024 0.000 1.485 187 H HN 0.303 nan 8.280 nan 0.000 0.543 188 L N 1.539 122.824 121.223 0.102 0.000 2.307 188 L HA 0.467 4.808 4.340 0.002 0.000 0.282 188 L C -0.046 176.923 176.870 0.164 0.000 1.051 188 L CA -0.802 54.179 54.840 0.235 0.000 0.804 188 L CB 1.117 43.272 42.059 0.160 0.000 1.197 188 L HN 0.074 nan 8.230 nan 0.000 0.431 189 R N 3.039 123.657 120.500 0.196 0.000 2.422 189 R HA 0.469 4.810 4.340 0.002 0.000 0.307 189 R C -1.237 174.859 176.300 -0.340 0.000 1.004 189 R CA -0.602 55.479 56.100 -0.031 0.000 0.882 189 R CB 1.412 31.726 30.300 0.024 0.000 1.164 189 R HN 0.605 nan 8.270 nan 0.000 0.489 190 H N 3.931 122.795 119.070 -0.343 0.000 3.086 190 H HA 0.211 4.768 4.556 0.002 0.000 0.353 190 H C -2.059 173.178 175.328 -0.153 0.000 1.134 190 H CA -1.380 54.442 56.048 -0.377 0.000 1.248 190 H CB 2.959 32.429 29.762 -0.486 0.000 1.878 190 H HN 0.153 nan 8.280 nan 0.000 0.527 191 P HA -0.046 nan 4.420 nan 0.000 0.228 191 P C 0.056 177.415 177.300 0.099 0.000 1.151 191 P CA 0.993 64.052 63.100 -0.068 0.000 0.770 191 P CB 0.386 32.002 31.700 -0.141 0.000 0.786 192 N N -0.886 118.037 118.700 0.372 0.000 2.203 192 N HA 0.219 4.960 4.740 0.002 0.000 0.207 192 N C 0.003 175.614 175.510 0.168 0.000 1.130 192 N CA -0.127 53.083 53.050 0.267 0.000 0.861 192 N CB 0.287 38.935 38.487 0.267 0.000 1.005 192 N HN 0.131 nan 8.380 nan 0.000 0.507 193 I N 1.363 122.038 120.570 0.175 0.000 2.382 193 I HA 0.191 4.362 4.170 0.002 0.000 0.286 193 I C -0.602 175.571 176.117 0.094 0.000 1.002 193 I CA -1.044 60.350 61.300 0.157 0.000 1.135 193 I CB 1.644 39.749 38.000 0.174 0.000 1.288 193 I HN -0.035 nan 8.210 nan 0.000 0.448 194 L N 7.446 128.732 121.223 0.104 0.000 2.640 194 L HA 0.011 4.352 4.340 0.002 0.000 0.280 194 L C 0.576 177.416 176.870 -0.049 0.000 1.229 194 L CA 0.709 55.572 54.840 0.038 0.000 0.919 194 L CB -0.115 41.984 42.059 0.067 0.000 1.168 194 L HN 0.474 nan 8.230 nan 0.000 0.496 195 R N 4.231 124.637 120.500 -0.156 0.000 2.543 195 R HA 0.249 4.590 4.340 0.002 0.000 0.277 195 R C -0.693 175.373 176.300 -0.389 0.000 1.074 195 R CA -0.661 55.235 56.100 -0.340 0.000 1.076 195 R CB 0.600 30.528 30.300 -0.621 0.000 0.993 195 R HN 0.475 nan 8.270 nan 0.000 0.459 196 L N 4.215 125.251 121.223 -0.312 0.000 2.313 196 L HA 0.219 4.560 4.340 0.002 0.000 0.273 196 L C 0.028 176.818 176.870 -0.134 0.000 1.028 196 L CA -0.249 54.471 54.840 -0.200 0.000 0.871 196 L CB 0.495 42.483 42.059 -0.119 0.000 1.242 196 L HN 0.557 nan 8.230 nan 0.000 0.434 197 Y N 3.587 123.940 120.300 0.088 0.000 2.274 197 Y HA 0.280 4.831 4.550 0.002 0.000 0.290 197 Y C 1.586 177.617 175.900 0.219 0.000 1.145 197 Y CA 0.768 58.958 58.100 0.149 0.000 1.203 197 Y CB 0.138 38.710 38.460 0.187 0.000 0.984 197 Y HN 0.661 nan 8.280 nan 0.000 0.533 198 G N -1.639 107.351 108.800 0.316 0.000 2.320 198 G HA2 0.331 4.292 3.960 0.002 0.000 0.297 198 G HA3 0.331 4.292 3.960 0.002 0.000 0.297 198 G C -2.179 172.912 174.900 0.319 0.000 1.344 198 G CA -0.610 44.726 45.100 0.392 0.000 0.851 198 G HN 0.113 nan 8.290 nan 0.000 0.567 199 Y N -0.771 119.685 120.300 0.259 0.000 2.581 199 Y HA 0.887 5.438 4.550 0.002 0.000 0.345 199 Y C -0.919 175.263 175.900 0.469 0.000 1.036 199 Y CA -1.698 56.524 58.100 0.202 0.000 1.042 199 Y CB 2.038 40.555 38.460 0.094 0.000 1.289 199 Y HN 1.404 nan 8.280 nan 0.000 0.471 200 F N -0.464 119.457 119.950 -0.049 0.000 2.741 200 F HA 0.805 5.333 4.527 0.002 0.000 0.313 200 F C -1.675 174.308 175.800 0.305 0.000 1.153 200 F CA -1.150 56.819 58.000 -0.052 0.000 0.931 200 F CB 1.505 40.563 39.000 0.097 0.000 1.335 200 F HN 0.893 nan 8.300 nan 0.000 0.460 201 H N -1.491 117.722 119.070 0.239 0.000 3.012 201 H HA 0.730 5.288 4.556 0.002 0.000 0.367 201 H C -1.959 173.532 175.328 0.271 0.000 1.211 201 H CA -0.854 55.307 56.048 0.189 0.000 1.139 201 H CB 2.160 31.980 29.762 0.096 0.000 1.838 201 H HN 0.762 nan 8.280 nan 0.000 0.550 202 D N 1.243 121.784 120.400 0.235 0.000 2.668 202 D HA 0.441 5.082 4.640 0.002 0.000 0.249 202 D C 1.441 177.812 176.300 0.119 0.000 1.150 202 D CA -0.461 53.620 54.000 0.136 0.000 1.090 202 D CB 0.126 41.053 40.800 0.212 0.000 1.244 202 D HN 0.640 nan 8.370 nan 0.000 0.636 203 A N -0.965 121.913 122.820 0.097 0.000 1.908 203 A HA -0.076 4.245 4.320 0.002 0.000 0.218 203 A C 1.965 179.604 177.584 0.092 0.000 1.181 203 A CA 3.011 55.104 52.037 0.092 0.000 0.627 203 A CB -1.351 17.695 19.000 0.076 0.000 0.818 203 A HN 0.720 nan 8.150 nan 0.000 0.445 204 T N -4.545 110.054 114.554 0.074 0.000 2.969 204 T HA 0.393 4.745 4.350 0.002 0.000 0.250 204 T C 0.819 175.494 174.700 -0.041 0.000 1.021 204 T CA -0.176 61.964 62.100 0.067 0.000 1.003 204 T CB 0.195 69.140 68.868 0.130 0.000 1.040 204 T HN 0.353 nan 8.240 nan 0.000 0.492 205 R N 0.094 120.489 120.500 -0.175 0.000 2.888 205 R HA 0.786 5.128 4.340 0.002 0.000 0.266 205 R C -1.702 174.330 176.300 -0.447 0.000 1.020 205 R CA -0.829 54.977 56.100 -0.489 0.000 0.963 205 R CB 2.603 32.344 30.300 -0.931 0.000 1.197 205 R HN 0.020 nan 8.270 nan 0.000 0.481 206 V N 2.075 121.662 119.914 -0.545 0.000 2.495 206 V HA 0.429 4.550 4.120 0.002 0.000 0.298 206 V C -1.252 174.450 176.094 -0.654 0.000 1.031 206 V CA -0.785 61.280 62.300 -0.392 0.000 0.871 206 V CB 1.330 33.038 31.823 -0.192 0.000 0.988 206 V HN 0.567 nan 8.190 nan 0.000 0.432 207 Y N 4.499 124.541 120.300 -0.429 0.000 2.377 207 Y HA 0.717 5.268 4.550 0.002 0.000 0.339 207 Y C -0.374 175.291 175.900 -0.391 0.000 1.011 207 Y CA -0.934 56.806 58.100 -0.601 0.000 1.093 207 Y CB 1.640 39.310 38.460 -1.316 0.000 1.201 207 Y HN 0.381 nan 8.280 nan 0.000 0.455 208 L N 4.524 125.675 121.223 -0.121 0.000 2.325 208 L HA 0.487 4.828 4.340 0.002 0.000 0.281 208 L C -0.704 176.118 176.870 -0.080 0.000 1.004 208 L CA -0.510 54.300 54.840 -0.051 0.000 0.823 208 L CB 1.311 43.346 42.059 -0.040 0.000 1.236 208 L HN 0.526 nan 8.230 nan 0.000 0.415 209 I N 5.098 125.630 120.570 -0.063 0.000 2.282 209 I HA 0.304 4.475 4.170 0.002 0.000 0.290 209 I C -0.435 175.731 176.117 0.082 0.000 1.090 209 I CA 0.028 61.286 61.300 -0.070 0.000 1.231 209 I CB 0.148 38.029 38.000 -0.198 0.000 1.434 209 I HN 0.336 nan 8.210 nan 0.000 0.487 210 L N 5.320 126.584 121.223 0.069 0.000 2.331 210 L HA 0.410 4.751 4.340 0.002 0.000 0.275 210 L C 0.621 177.585 176.870 0.156 0.000 1.022 210 L CA -0.743 54.121 54.840 0.040 0.000 0.812 210 L CB 1.514 43.587 42.059 0.023 0.000 1.257 210 L HN 0.557 nan 8.230 nan 0.000 0.435 211 E N 1.366 121.587 120.200 0.035 0.000 2.467 211 E HA -0.128 4.223 4.350 0.002 0.000 0.264 211 E C -1.348 175.384 176.600 0.219 0.000 1.020 211 E CA -0.202 56.332 56.400 0.223 0.000 0.945 211 E CB 0.569 30.300 29.700 0.051 0.000 0.942 211 E HN 0.400 nan 8.360 nan 0.000 0.449 212 Y N 2.857 123.213 120.300 0.092 0.000 2.319 212 Y HA 0.407 4.958 4.550 0.002 0.000 0.328 212 Y C -0.679 175.236 175.900 0.026 0.000 1.133 212 Y CA -0.782 57.334 58.100 0.027 0.000 1.265 212 Y CB 1.193 39.636 38.460 -0.028 0.000 1.218 212 Y HN 0.477 nan 8.280 nan 0.000 0.508 213 A N 8.728 131.270 122.820 -0.463 0.000 2.399 213 A HA 0.466 4.787 4.320 0.002 0.000 0.327 213 A C -2.237 174.890 177.584 -0.762 0.000 1.367 213 A CA -1.597 50.160 52.037 -0.466 0.000 0.842 213 A CB 0.454 19.346 19.000 -0.181 0.000 1.142 213 A HN 0.683 nan 8.150 nan 0.000 0.495 214 P HA -0.121 nan 4.420 nan 0.000 0.218 214 P C 0.691 177.847 177.300 -0.240 0.000 1.148 214 P CA 0.974 63.665 63.100 -0.681 0.000 0.822 214 P CB 0.219 31.723 31.700 -0.328 0.000 0.784 215 L N -1.667 119.450 121.223 -0.177 0.000 2.728 215 L HA 0.356 4.697 4.340 0.002 0.000 0.235 215 L C 1.369 178.212 176.870 -0.046 0.000 1.197 215 L CA 0.347 55.141 54.840 -0.075 0.000 0.992 215 L CB -1.108 40.919 42.059 -0.053 0.000 1.263 215 L HN 0.037 nan 8.230 nan 0.000 0.484 216 G N -0.223 108.543 108.800 -0.057 0.000 2.641 216 G HA2 -0.304 3.658 3.960 0.002 0.000 0.254 216 G HA3 -0.304 3.658 3.960 0.002 0.000 0.254 216 G C 0.189 175.090 174.900 0.003 0.000 1.315 216 G CA -0.095 45.001 45.100 -0.007 0.000 0.907 216 G HN 0.437 nan 8.290 nan 0.000 0.572 217 T N -2.391 112.190 114.554 0.046 0.000 2.882 217 T HA 0.545 4.896 4.350 0.002 0.000 0.287 217 T C 1.545 176.294 174.700 0.082 0.000 1.014 217 T CA 0.210 62.350 62.100 0.068 0.000 1.049 217 T CB 1.694 70.636 68.868 0.124 0.000 1.001 217 T HN 1.251 nan 8.240 nan 0.000 0.525 218 V N 1.634 121.587 119.914 0.065 0.000 2.515 218 V HA -0.078 4.043 4.120 0.002 0.000 0.250 218 V C 2.046 178.278 176.094 0.231 0.000 1.058 218 V CA 1.598 63.943 62.300 0.075 0.000 1.064 218 V CB -1.444 30.358 31.823 -0.036 0.000 0.675 218 V HN 0.950 nan 8.190 nan 0.000 0.461 219 Y N 1.733 122.095 120.300 0.104 0.000 2.165 219 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 219 Y C 2.666 178.619 175.900 0.089 0.000 1.155 219 Y CA 2.321 60.480 58.100 0.100 0.000 1.164 219 Y CB -0.149 38.342 38.460 0.051 0.000 0.978 219 Y HN 0.132 nan 8.280 nan 0.000 0.513 220 R N 0.759 121.316 120.500 0.094 0.000 2.075 220 R HA -0.132 4.209 4.340 0.002 0.000 0.232 220 R C 2.177 178.476 176.300 -0.002 0.000 1.126 220 R CA 1.830 57.928 56.100 -0.004 0.000 0.963 220 R CB -0.628 29.731 30.300 0.099 0.000 0.858 220 R HN 0.436 nan 8.270 nan 0.000 0.435 221 E N -0.122 120.135 120.200 0.095 0.000 2.058 221 E HA -0.180 4.171 4.350 0.002 0.000 0.194 221 E C 1.709 178.456 176.600 0.246 0.000 0.997 221 E CA 1.399 57.908 56.400 0.181 0.000 0.801 221 E CB -0.440 29.393 29.700 0.223 0.000 0.746 221 E HN 0.249 nan 8.360 nan 0.000 0.450 222 L N 0.877 122.217 121.223 0.194 0.000 2.079 222 L HA -0.189 4.152 4.340 0.002 0.000 0.210 222 L C 2.275 179.019 176.870 -0.211 0.000 1.081 222 L CA 1.966 56.674 54.840 -0.220 0.000 0.752 222 L CB -0.620 41.262 42.059 -0.296 0.000 0.896 222 L HN 0.253 nan 8.230 nan 0.000 0.433 223 Q N -1.089 118.575 119.800 -0.227 0.000 2.224 223 Q HA -0.190 4.151 4.340 0.002 0.000 0.203 223 Q C 2.043 177.979 176.000 -0.107 0.000 0.970 223 Q CA 1.330 56.999 55.803 -0.223 0.000 0.865 223 Q CB 0.109 28.648 28.738 -0.330 0.000 0.922 223 Q HN 0.516 nan 8.270 nan 0.000 0.445 224 K N -0.341 120.028 120.400 -0.052 0.000 2.116 224 K HA -0.001 4.320 4.320 0.002 0.000 0.203 224 K C 1.612 178.212 176.600 -0.001 0.000 1.052 224 K CA 0.685 56.965 56.287 -0.012 0.000 0.952 224 K CB 0.283 32.794 32.500 0.018 0.000 0.729 224 K HN 0.246 nan 8.250 nan 0.000 0.446 225 L N 0.069 121.303 121.223 0.018 0.000 2.607 225 L HA 0.120 4.461 4.340 0.002 0.000 0.228 225 L C 0.929 177.775 176.870 -0.039 0.000 1.123 225 L CA -0.053 54.806 54.840 0.031 0.000 0.890 225 L CB 0.135 42.293 42.059 0.166 0.000 1.103 225 L HN 0.086 nan 8.230 nan 0.000 0.468 226 S N 0.066 115.713 115.700 -0.088 0.000 1.794 226 S HA -0.271 4.200 4.470 0.002 0.000 0.226 226 S C 0.424 174.925 174.600 -0.165 0.000 0.924 226 S CA 2.408 60.542 58.200 -0.110 0.000 1.546 226 S CB -0.544 62.610 63.200 -0.076 0.000 2.033 226 S HN 0.732 nan 8.310 nan 0.000 0.543 227 K N -0.436 119.860 120.400 -0.173 0.000 2.556 227 K HA 0.660 4.981 4.320 0.002 0.000 0.274 227 K C -1.170 175.370 176.600 -0.100 0.000 0.966 227 K CA -0.933 55.222 56.287 -0.220 0.000 0.865 227 K CB 0.961 33.400 32.500 -0.101 0.000 1.444 227 K HN 0.210 nan 8.250 nan 0.000 0.433 228 F N 1.265 121.231 119.950 0.026 0.000 2.399 228 F HA 0.196 4.724 4.527 0.002 0.000 0.328 228 F C 0.802 176.606 175.800 0.007 0.000 1.084 228 F CA -0.868 57.119 58.000 -0.022 0.000 1.053 228 F CB 1.321 40.272 39.000 -0.081 0.000 1.209 228 F HN 0.750 nan 8.300 nan 0.000 0.502 229 D N 0.211 120.718 120.400 0.179 0.000 2.380 229 D HA 0.009 4.650 4.640 0.002 0.000 0.254 229 D C 0.607 176.988 176.300 0.135 0.000 1.288 229 D CA -0.226 53.836 54.000 0.104 0.000 1.008 229 D CB 0.412 41.225 40.800 0.021 0.000 1.099 229 D HN 0.586 nan 8.370 nan 0.000 0.537 230 E N -0.970 119.306 120.200 0.127 0.000 2.152 230 E HA -0.181 4.170 4.350 0.002 0.000 0.192 230 E C 1.893 178.415 176.600 -0.132 0.000 0.983 230 E CA 0.875 57.361 56.400 0.144 0.000 0.818 230 E CB -0.099 29.704 29.700 0.172 0.000 0.758 230 E HN 0.426 nan 8.360 nan 0.000 0.467 231 Q N 0.665 120.373 119.800 -0.153 0.000 2.079 231 Q HA -0.102 4.240 4.340 0.002 0.000 0.200 231 Q C 2.083 177.921 176.000 -0.269 0.000 0.974 231 Q CA 1.239 56.907 55.803 -0.224 0.000 0.840 231 Q CB -0.163 28.467 28.738 -0.180 0.000 0.898 231 Q HN 0.111 nan 8.270 nan 0.000 0.430 232 R N -0.452 119.873 120.500 -0.292 0.000 2.075 232 R HA -0.090 4.251 4.340 0.002 0.000 0.232 232 R C 1.851 177.796 176.300 -0.592 0.000 1.126 232 R CA 1.712 57.476 56.100 -0.560 0.000 0.963 232 R CB -0.201 29.712 30.300 -0.646 0.000 0.858 232 R HN 0.228 nan 8.270 nan 0.000 0.435 233 T N 0.740 115.193 114.554 -0.168 0.000 2.643 233 T HA -0.139 4.212 4.350 0.002 0.000 0.264 233 T C 1.848 176.660 174.700 0.187 0.000 1.045 233 T CA 1.594 63.802 62.100 0.180 0.000 1.155 233 T CB -0.458 68.707 68.868 0.494 0.000 0.863 233 T HN 0.463 nan 8.240 nan 0.000 0.420 234 A N 1.174 124.000 122.820 0.010 0.000 1.978 234 A HA -0.155 4.166 4.320 0.002 0.000 0.220 234 A C 2.517 180.084 177.584 -0.028 0.000 1.170 234 A CA 2.194 54.186 52.037 -0.075 0.000 0.636 234 A CB -1.229 17.459 19.000 -0.520 0.000 0.810 234 A HN 0.527 nan 8.150 nan 0.000 0.448 235 T N -1.183 113.300 114.554 -0.117 0.000 2.737 235 T HA -0.112 4.239 4.350 0.002 0.000 0.265 235 T C 1.768 176.496 174.700 0.047 0.000 1.038 235 T CA 1.513 63.554 62.100 -0.098 0.000 1.144 235 T CB -0.449 68.287 68.868 -0.219 0.000 0.866 235 T HN 0.481 nan 8.240 nan 0.000 0.434 236 Y N 1.472 121.774 120.300 0.003 0.000 2.114 236 Y HA -0.068 4.483 4.550 0.002 0.000 0.282 236 Y C 2.417 178.420 175.900 0.172 0.000 1.165 236 Y CA -0.154 57.993 58.100 0.080 0.000 1.148 236 Y CB -0.882 37.639 38.460 0.101 0.000 0.972 236 Y HN 0.173 nan 8.280 nan 0.000 0.504 237 I N -0.686 120.120 120.570 0.395 0.000 2.614 237 I HA -0.212 3.959 4.170 0.002 0.000 0.258 237 I C 1.913 178.142 176.117 0.187 0.000 1.189 237 I CA 1.287 62.765 61.300 0.297 0.000 1.462 237 I CB -1.447 36.747 38.000 0.322 0.000 1.092 237 I HN 0.249 nan 8.210 nan 0.000 0.442 238 T N 0.459 115.107 114.554 0.157 0.000 2.735 238 T HA -0.099 4.252 4.350 0.002 0.000 0.256 238 T C 1.773 176.541 174.700 0.113 0.000 1.042 238 T CA 0.967 63.135 62.100 0.112 0.000 1.147 238 T CB -0.170 68.743 68.868 0.075 0.000 0.865 238 T HN 0.340 nan 8.240 nan 0.000 0.421 239 E N 0.701 120.979 120.200 0.130 0.000 2.097 239 E HA -0.159 4.192 4.350 0.002 0.000 0.196 239 E C 2.122 178.782 176.600 0.102 0.000 1.000 239 E CA 0.978 57.457 56.400 0.133 0.000 0.804 239 E CB -0.251 29.539 29.700 0.151 0.000 0.740 239 E HN 0.175 nan 8.360 nan 0.000 0.454 240 L N 0.646 121.930 121.223 0.102 0.000 2.072 240 L HA -0.030 4.311 4.340 0.002 0.000 0.205 240 L C 2.207 179.079 176.870 0.004 0.000 1.079 240 L CA 1.816 56.681 54.840 0.042 0.000 0.752 240 L CB -0.542 41.554 42.059 0.062 0.000 0.906 240 L HN 0.022 nan 8.230 nan 0.000 0.436 241 A N -0.414 122.428 122.820 0.037 0.000 1.978 241 A HA -0.209 4.112 4.320 0.002 0.000 0.220 241 A C 2.049 179.633 177.584 -0.000 0.000 1.170 241 A CA 1.816 53.861 52.037 0.013 0.000 0.636 241 A CB -0.733 18.298 19.000 0.052 0.000 0.810 241 A HN 0.613 nan 8.150 nan 0.000 0.448 242 N N 0.508 119.226 118.700 0.030 0.000 2.080 242 N HA -0.087 4.654 4.740 0.002 0.000 0.189 242 N C 2.012 177.435 175.510 -0.145 0.000 1.036 242 N CA 1.587 54.668 53.050 0.051 0.000 0.846 242 N CB -0.701 37.893 38.487 0.178 0.000 1.015 242 N HN 0.436 nan 8.380 nan 0.000 0.423 243 A N 1.819 124.449 122.820 -0.318 0.000 1.883 243 A HA -0.108 4.213 4.320 0.002 0.000 0.217 243 A C 2.424 179.920 177.584 -0.146 0.000 1.186 243 A CA 1.156 52.896 52.037 -0.495 0.000 0.624 243 A CB -0.917 17.944 19.000 -0.231 0.000 0.822 243 A HN 0.224 nan 8.150 nan 0.000 0.444 244 L N -0.859 120.296 121.223 -0.114 0.000 2.046 244 L HA -0.163 4.178 4.340 0.002 0.000 0.208 244 L C 2.893 179.622 176.870 -0.235 0.000 1.077 244 L CA 1.474 56.209 54.840 -0.175 0.000 0.747 244 L CB -0.563 41.334 42.059 -0.270 0.000 0.896 244 L HN 0.495 nan 8.230 nan 0.000 0.432 245 S N -0.814 114.815 115.700 -0.119 0.000 2.370 245 S HA -0.267 4.204 4.470 0.002 0.000 0.226 245 S C 2.032 176.694 174.600 0.104 0.000 1.033 245 S CA 1.388 59.582 58.200 -0.011 0.000 1.011 245 S CB -0.329 62.902 63.200 0.051 0.000 0.852 245 S HN 0.491 nan 8.310 nan 0.000 0.457 246 Y N 1.350 121.652 120.300 0.003 0.000 2.163 246 Y HA -0.158 4.393 4.550 0.002 0.000 0.288 246 Y C 2.616 178.585 175.900 0.116 0.000 1.136 246 Y CA 1.552 59.697 58.100 0.076 0.000 1.147 246 Y CB -1.025 37.487 38.460 0.087 0.000 0.987 246 Y HN 0.380 nan 8.280 nan 0.000 0.509 247 C N 0.495 119.857 119.300 0.104 0.000 2.388 247 C HA -0.271 4.190 4.460 0.002 0.000 0.277 247 C C 2.601 177.697 174.990 0.178 0.000 1.210 247 C CA 1.837 60.938 59.018 0.138 0.000 1.743 247 C CB -1.677 26.271 27.740 0.347 0.000 2.047 247 C HN 0.654 nan 8.230 nan 0.000 0.458 248 H N 0.462 119.556 119.070 0.039 0.000 2.456 248 H HA -0.123 4.434 4.556 0.002 0.000 0.296 248 H C 2.452 177.785 175.328 0.009 0.000 1.079 248 H CA 1.402 57.473 56.048 0.038 0.000 1.322 248 H CB -0.062 29.734 29.762 0.056 0.000 1.388 248 H HN 0.646 nan 8.280 nan 0.000 0.538 249 S N 0.729 116.490 115.700 0.101 0.000 2.428 249 S HA -0.054 4.417 4.470 0.002 0.000 0.230 249 S C 1.683 176.270 174.600 -0.021 0.000 1.014 249 S CA 0.589 58.808 58.200 0.031 0.000 0.957 249 S CB 0.133 63.347 63.200 0.023 0.000 0.784 249 S HN 0.174 nan 8.310 nan 0.000 0.499 250 K N 0.722 121.073 120.400 -0.082 0.000 2.458 250 K HA 0.236 4.557 4.320 0.002 0.000 0.194 250 K C -0.048 176.612 176.600 0.099 0.000 1.024 250 K CA -0.077 56.178 56.287 -0.054 0.000 1.108 250 K CB -0.027 32.358 32.500 -0.191 0.000 0.846 250 K HN 0.225 nan 8.250 nan 0.000 0.518 251 R N -0.781 119.761 120.500 0.071 0.000 3.656 251 R HA -0.114 4.228 4.340 0.002 0.000 0.297 251 R C -0.520 175.813 176.300 0.056 0.000 1.166 251 R CA 0.257 56.371 56.100 0.024 0.000 0.799 251 R CB -3.153 27.112 30.300 -0.058 0.000 1.285 251 R HN -0.012 nan 8.270 nan 0.000 0.477 252 V N 1.959 121.946 119.914 0.121 0.000 2.435 252 V HA 0.532 4.653 4.120 0.002 0.000 0.290 252 V C 1.009 177.193 176.094 0.149 0.000 1.030 252 V CA -0.654 61.747 62.300 0.168 0.000 0.881 252 V CB 2.180 34.137 31.823 0.224 0.000 0.983 252 V HN 0.142 nan 8.190 nan 0.000 0.445 253 I N 3.931 124.571 120.570 0.117 0.000 2.404 253 I HA 0.382 4.553 4.170 0.002 0.000 0.293 253 I C 1.152 177.397 176.117 0.214 0.000 0.992 253 I CA -0.597 60.776 61.300 0.122 0.000 1.149 253 I CB 1.447 39.469 38.000 0.037 0.000 1.315 253 I HN 0.717 nan 8.210 nan 0.000 0.446 254 H N 6.942 126.110 119.070 0.164 0.000 2.355 254 H HA 0.092 4.649 4.556 0.002 0.000 0.303 254 H C 0.893 176.238 175.328 0.028 0.000 1.061 254 H CA 1.421 57.494 56.048 0.042 0.000 1.368 254 H CB 0.495 30.200 29.762 -0.096 0.000 1.412 254 H HN 0.635 nan 8.280 nan 0.000 0.523 255 R N -0.364 120.228 120.500 0.153 0.000 3.922 255 R HA -0.177 4.164 4.340 0.002 0.000 0.447 255 R C -0.569 175.754 176.300 0.039 0.000 1.035 255 R CA 1.184 57.315 56.100 0.052 0.000 1.289 255 R CB -1.597 28.705 30.300 0.003 0.000 1.906 255 R HN 0.348 nan 8.270 nan 0.000 0.540 256 D N 0.260 120.773 120.400 0.188 0.000 2.940 256 D HA 0.287 4.929 4.640 0.002 0.000 0.366 256 D C -0.339 176.099 176.300 0.230 0.000 1.446 256 D CA -0.262 53.832 54.000 0.157 0.000 0.780 256 D CB 0.328 41.196 40.800 0.114 0.000 1.206 256 D HN 0.145 nan 8.370 nan 0.000 0.454 257 I N 2.126 122.783 120.570 0.145 0.000 2.598 257 I HA 0.129 4.301 4.170 0.002 0.000 0.284 257 I C 0.372 176.345 176.117 -0.240 0.000 1.140 257 I CA 0.636 61.892 61.300 -0.073 0.000 1.420 257 I CB 0.256 38.234 38.000 -0.036 0.000 1.387 257 I HN 0.084 nan 8.210 nan 0.000 0.553 258 K N 4.951 125.142 120.400 -0.349 0.000 2.639 258 K HA 0.341 4.662 4.320 0.002 0.000 0.279 258 K C -2.942 173.493 176.600 -0.276 0.000 0.976 258 K CA -1.313 54.578 56.287 -0.659 0.000 0.861 258 K CB 1.073 33.101 32.500 -0.786 0.000 1.436 258 K HN -0.064 nan 8.250 nan 0.000 0.400 259 P HA -0.215 nan 4.420 nan 0.000 0.217 259 P C 0.449 177.810 177.300 0.101 0.000 1.151 259 P CA 1.551 64.729 63.100 0.130 0.000 0.849 259 P CB 0.164 32.055 31.700 0.318 0.000 0.787 260 E N -0.870 119.313 120.200 -0.028 0.000 2.118 260 E HA -0.147 4.204 4.350 0.002 0.000 0.195 260 E C 1.233 177.794 176.600 -0.065 0.000 0.992 260 E CA 1.052 57.379 56.400 -0.122 0.000 0.804 260 E CB -0.772 28.768 29.700 -0.266 0.000 0.741 260 E HN 0.259 nan 8.360 nan 0.000 0.458 261 N N -0.046 118.613 118.700 -0.069 0.000 2.370 261 N HA 0.080 4.822 4.740 0.002 0.000 0.198 261 N C -0.653 174.829 175.510 -0.047 0.000 1.156 261 N CA 0.305 53.330 53.050 -0.043 0.000 0.839 261 N CB 0.295 38.769 38.487 -0.023 0.000 0.989 261 N HN 0.119 nan 8.380 nan 0.000 0.468 262 L N 0.880 122.086 121.223 -0.029 0.000 2.333 262 L HA 0.478 4.819 4.340 0.002 0.000 0.280 262 L C -0.202 176.654 176.870 -0.024 0.000 1.004 262 L CA -0.454 54.366 54.840 -0.034 0.000 0.820 262 L CB 1.864 43.908 42.059 -0.025 0.000 1.247 262 L HN -0.189 nan 8.230 nan 0.000 0.416 263 L N 3.536 124.740 121.223 -0.031 0.000 2.298 263 L HA 0.648 4.989 4.340 0.002 0.000 0.268 263 L C -0.777 176.059 176.870 -0.058 0.000 1.010 263 L CA -0.896 53.925 54.840 -0.033 0.000 0.812 263 L CB 2.253 44.301 42.059 -0.019 0.000 1.331 263 L HN 0.432 nan 8.230 nan 0.000 0.450 264 L N 0.128 121.313 121.223 -0.063 0.000 2.409 264 L HA 0.528 4.869 4.340 0.002 0.000 0.272 264 L C 0.243 177.061 176.870 -0.085 0.000 0.980 264 L CA -0.470 54.333 54.840 -0.061 0.000 0.826 264 L CB 1.855 43.886 42.059 -0.047 0.000 1.268 264 L HN 0.658 nan 8.230 nan 0.000 0.407 265 G N 0.421 109.186 108.800 -0.059 0.000 2.508 265 G HA2 0.251 4.212 3.960 0.002 0.000 0.278 265 G HA3 0.251 4.212 3.960 0.002 0.000 0.278 265 G C 1.029 175.888 174.900 -0.068 0.000 1.389 265 G CA 0.330 45.386 45.100 -0.072 0.000 1.050 265 G HN 0.688 nan 8.290 nan 0.000 0.522 266 S N -0.629 115.040 115.700 -0.052 0.000 2.359 266 S HA -0.059 4.412 4.470 0.002 0.000 0.224 266 S C 2.058 176.645 174.600 -0.021 0.000 1.035 266 S CA 1.527 59.706 58.200 -0.034 0.000 1.018 266 S CB -0.420 62.775 63.200 -0.007 0.000 0.876 266 S HN 1.102 nan 8.310 nan 0.000 0.448 267 A N 0.668 123.480 122.820 -0.014 0.000 2.411 267 A HA 0.611 4.932 4.320 0.002 0.000 0.251 267 A C 1.416 178.991 177.584 -0.015 0.000 1.317 267 A CA 0.188 52.217 52.037 -0.013 0.000 0.904 267 A CB -1.316 17.679 19.000 -0.009 0.000 0.993 267 A HN 1.544 nan 8.150 nan 0.000 0.504 268 G N 0.775 109.566 108.800 -0.015 0.000 2.221 268 G HA2 -0.255 3.707 3.960 0.002 0.000 0.265 268 G HA3 -0.255 3.707 3.960 0.002 0.000 0.265 268 G C -0.106 174.818 174.900 0.040 0.000 1.041 268 G CA 0.292 45.392 45.100 0.001 0.000 0.807 268 G HN 0.928 nan 8.290 nan 0.000 0.502 269 E N -0.039 120.179 120.200 0.030 0.000 2.331 269 E HA 0.451 4.803 4.350 0.002 0.000 0.272 269 E C 0.390 177.022 176.600 0.054 0.000 1.036 269 E CA -1.012 55.422 56.400 0.056 0.000 0.864 269 E CB 1.875 31.598 29.700 0.038 0.000 1.035 269 E HN 0.485 nan 8.360 nan 0.000 0.408 270 L N 2.445 123.719 121.223 0.084 0.000 2.410 270 L HA 0.165 4.507 4.340 0.002 0.000 0.273 270 L C -0.406 176.479 176.870 0.025 0.000 1.152 270 L CA -0.003 54.844 54.840 0.011 0.000 0.855 270 L CB 0.284 42.358 42.059 0.024 0.000 1.129 270 L HN 0.397 nan 8.230 nan 0.000 0.463 271 K N 7.174 127.574 120.400 -0.000 0.000 2.545 271 K HA 0.353 4.674 4.320 0.002 0.000 0.252 271 K C -0.845 175.769 176.600 0.024 0.000 0.948 271 K CA -0.603 55.703 56.287 0.032 0.000 0.827 271 K CB 2.352 34.870 32.500 0.031 0.000 1.128 271 K HN 0.599 nan 8.250 nan 0.000 0.429 272 I N 2.042 122.634 120.570 0.037 0.000 2.638 272 I HA 0.284 4.455 4.170 0.002 0.000 0.286 272 I C -0.039 176.177 176.117 0.165 0.000 1.088 272 I CA 0.373 61.668 61.300 -0.009 0.000 1.397 272 I CB 0.861 38.746 38.000 -0.192 0.000 1.414 272 I HN 0.861 nan 8.210 nan 0.000 0.566 273 A N 3.972 126.860 122.820 0.114 0.000 3.502 273 A HA 0.413 4.734 4.320 0.002 0.000 0.264 273 A C -0.708 176.997 177.584 0.201 0.000 1.099 273 A CA -0.296 51.912 52.037 0.285 0.000 0.690 273 A CB 0.304 19.402 19.000 0.164 0.000 1.449 273 A HN 0.697 nan 8.150 nan 0.000 0.700 274 D N -0.825 119.697 120.400 0.203 0.000 3.003 274 D HA -0.149 4.492 4.640 0.002 0.000 0.223 274 D C -0.714 175.581 176.300 -0.008 0.000 1.204 274 D CA 0.830 54.887 54.000 0.095 0.000 0.828 274 D CB -0.852 39.973 40.800 0.042 0.000 0.918 274 D HN 0.398 nan 8.370 nan 0.000 0.401 275 F N -0.134 119.802 119.950 -0.023 0.000 2.660 275 F HA 0.243 4.771 4.527 0.002 0.000 0.297 275 F C 2.223 177.916 175.800 -0.178 0.000 1.132 275 F CA 0.088 58.023 58.000 -0.109 0.000 1.372 275 F CB 0.582 39.576 39.000 -0.010 0.000 1.003 275 F HN 0.278 nan 8.300 nan 0.000 0.524 276 G N -0.967 107.757 108.800 -0.127 0.000 2.471 276 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 276 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 276 G C 1.183 175.830 174.900 -0.422 0.000 1.125 276 G CA 0.202 45.118 45.100 -0.306 0.000 0.775 276 G HN 0.538 nan 8.290 nan 0.000 0.548 277 W N 1.458 122.650 121.300 -0.180 0.000 3.220 277 W HA 0.305 4.966 4.660 0.001 0.000 0.328 277 W C 1.567 177.987 176.519 -0.166 0.000 1.205 277 W CA -0.140 57.102 57.345 -0.172 0.000 1.773 277 W CB 0.456 29.812 29.460 -0.174 0.000 1.086 277 W HN 0.140 nan 8.180 nan 0.000 0.622 278 S N 0.613 116.321 115.700 0.013 0.000 2.606 278 S HA 0.419 4.890 4.470 0.002 0.000 0.257 278 S C -0.430 174.232 174.600 0.104 0.000 1.327 278 S CA -0.422 57.815 58.200 0.061 0.000 0.984 278 S CB 1.780 65.106 63.200 0.209 0.000 0.941 278 S HN 0.014 nan 8.310 nan 0.000 0.576 279 V N 0.966 120.958 119.914 0.130 0.000 2.903 279 V HA 0.263 4.384 4.120 0.002 0.000 0.289 279 V C -1.261 174.913 176.094 0.133 0.000 1.355 279 V CA -0.701 61.664 62.300 0.107 0.000 0.953 279 V CB 1.778 33.646 31.823 0.075 0.000 1.102 279 V HN 1.154 nan 8.190 nan 0.000 0.435 280 H N 6.271 125.359 119.070 0.030 0.000 2.934 280 H HA 0.610 5.167 4.556 0.002 0.000 0.273 280 H C -0.036 175.288 175.328 -0.006 0.000 1.121 280 H CA 0.408 56.464 56.048 0.012 0.000 1.451 280 H CB 1.382 31.147 29.762 0.004 0.000 1.469 280 H HN 0.877 nan 8.280 nan 0.000 0.476 281 A N 7.954 130.595 122.820 -0.300 0.000 3.047 281 A HA 0.247 4.568 4.320 0.002 0.000 0.337 281 A C -1.804 175.578 177.584 -0.337 0.000 1.143 281 A CA -1.209 50.663 52.037 -0.275 0.000 0.905 281 A CB 0.345 19.246 19.000 -0.164 0.000 1.088 281 A HN 0.636 nan 8.150 nan 0.000 0.488 282 P HA -0.113 nan 4.420 nan 0.000 0.220 282 P C 1.191 178.390 177.300 -0.168 0.000 1.152 282 P CA 1.864 64.763 63.100 -0.336 0.000 0.812 282 P CB 0.430 31.927 31.700 -0.339 0.000 0.792 283 S N -0.867 114.746 115.700 -0.145 0.000 2.942 283 S HA 0.126 4.597 4.470 0.002 0.000 0.220 283 S C 1.159 175.703 174.600 -0.093 0.000 0.945 283 S CA 0.245 58.389 58.200 -0.094 0.000 0.851 283 S CB -0.915 62.244 63.200 -0.068 0.000 0.820 283 S HN 0.252 nan 8.310 nan 0.000 0.624 284 S N 1.387 117.029 115.700 -0.098 0.000 2.672 284 S HA 0.597 5.068 4.470 0.002 0.000 0.276 284 S C -0.057 174.469 174.600 -0.124 0.000 1.207 284 S CA -0.918 57.224 58.200 -0.095 0.000 1.002 284 S CB 0.861 64.012 63.200 -0.082 0.000 0.998 284 S HN 0.474 nan 8.310 nan 0.000 0.542 285 R N 0.519 120.940 120.500 -0.131 0.000 2.801 285 R HA 0.398 4.739 4.340 0.002 0.000 0.273 285 R C 0.402 176.556 176.300 -0.244 0.000 1.080 285 R CA -0.416 55.572 56.100 -0.186 0.000 1.197 285 R CB 0.277 30.479 30.300 -0.163 0.000 1.109 285 R HN 0.546 nan 8.270 nan 0.000 0.535 290 C N 1.815 120.770 119.300 -0.575 0.000 3.321 290 C HA 1.077 5.538 4.460 0.002 0.000 0.329 290 C C 0.548 175.048 174.990 -0.816 0.000 1.394 290 C CA 0.222 58.620 59.018 -1.033 0.000 1.291 290 C CB 1.119 27.938 27.740 -1.536 0.000 1.606 290 C HN 2.545 nan 8.230 nan 0.000 0.463 291 G N 0.786 108.993 108.800 -0.989 0.000 2.358 291 G HA2 0.427 4.388 3.960 0.002 0.000 0.198 291 G HA3 0.427 4.388 3.960 0.002 0.000 0.198 291 G C -0.691 174.068 174.900 -0.234 0.000 1.220 291 G CA 0.123 44.947 45.100 -0.459 0.000 1.187 291 G HN 1.756 nan 8.290 nan 0.000 0.544 292 T N 0.796 115.309 114.554 -0.069 0.000 2.952 292 T HA 0.511 4.863 4.350 0.002 0.000 0.305 292 T C 1.175 175.949 174.700 0.122 0.000 1.064 292 T CA 0.289 62.404 62.100 0.027 0.000 1.008 292 T CB 1.965 70.847 68.868 0.023 0.000 1.078 292 T HN 1.597 nan 8.240 nan 0.000 0.459 293 L N 2.577 123.880 121.223 0.133 0.000 2.107 293 L HA -0.273 4.068 4.340 0.002 0.000 0.240 293 L C 1.745 178.766 176.870 0.251 0.000 1.115 293 L CA 2.283 57.246 54.840 0.206 0.000 0.840 293 L CB -0.423 41.735 42.059 0.165 0.000 0.935 293 L HN 0.731 nan 8.230 nan 0.000 0.449 294 D N -2.416 118.153 120.400 0.283 0.000 2.348 294 D HA -0.124 4.517 4.640 0.002 0.000 0.216 294 D C 1.460 177.866 176.300 0.176 0.000 0.970 294 D CA 1.101 55.252 54.000 0.250 0.000 0.889 294 D CB 0.042 40.974 40.800 0.220 0.000 0.912 294 D HN 0.543 nan 8.370 nan 0.000 0.524 295 Y N 0.179 120.566 120.300 0.145 0.000 2.467 295 Y HA 0.251 4.802 4.550 0.002 0.000 0.250 295 Y C 0.889 176.909 175.900 0.200 0.000 1.155 295 Y CA -0.294 57.905 58.100 0.164 0.000 1.249 295 Y CB 0.349 38.855 38.460 0.077 0.000 1.146 295 Y HN -0.211 nan 8.280 nan 0.000 0.524 296 L N 4.202 125.536 121.223 0.185 0.000 2.453 296 L HA 0.123 4.464 4.340 0.002 0.000 0.272 296 L C -2.084 174.633 176.870 -0.254 0.000 1.182 296 L CA -1.714 53.091 54.840 -0.059 0.000 0.858 296 L CB 0.356 42.316 42.059 -0.166 0.000 1.120 296 L HN -0.095 nan 8.230 nan 0.000 0.474 297 P HA 0.175 nan 4.420 nan 0.000 0.277 297 P C -2.289 174.438 177.300 -0.955 0.000 1.240 297 P CA -1.805 60.593 63.100 -1.169 0.000 0.798 297 P CB 0.557 31.815 31.700 -0.738 0.000 0.979 298 P HA -0.168 nan 4.420 nan 0.000 0.217 298 P C 1.351 178.324 177.300 -0.544 0.000 1.150 298 P CA 1.600 64.255 63.100 -0.741 0.000 0.832 298 P CB -0.121 31.150 31.700 -0.715 0.000 0.787 299 E N -0.132 119.737 120.200 -0.553 0.000 2.209 299 E HA -0.162 4.189 4.350 0.002 0.000 0.196 299 E C 1.937 178.359 176.600 -0.296 0.000 0.993 299 E CA 1.074 57.252 56.400 -0.371 0.000 0.819 299 E CB -0.927 28.593 29.700 -0.300 0.000 0.745 299 E HN 0.295 nan 8.360 nan 0.000 0.477 300 M N 0.454 119.829 119.600 -0.373 0.000 2.160 300 M HA 0.022 4.503 4.480 0.002 0.000 0.264 300 M C 2.515 178.612 176.300 -0.339 0.000 1.073 300 M CA 1.048 56.142 55.300 -0.344 0.000 1.142 300 M CB -0.128 32.211 32.600 -0.435 0.000 1.358 300 M HN 0.042 nan 8.290 nan 0.000 0.422 301 I N 0.104 120.420 120.570 -0.424 0.000 2.208 301 I HA -0.270 3.901 4.170 0.002 0.000 0.245 301 I C 1.395 177.346 176.117 -0.276 0.000 1.097 301 I CA 1.502 62.532 61.300 -0.451 0.000 1.363 301 I CB -0.471 37.213 38.000 -0.528 0.000 1.051 301 I HN 0.309 nan 8.210 nan 0.000 0.413 302 E N 0.707 120.771 120.200 -0.226 0.000 2.494 302 E HA 0.088 4.439 4.350 0.002 0.000 0.193 302 E C 1.072 177.602 176.600 -0.116 0.000 1.074 302 E CA 0.420 56.737 56.400 -0.139 0.000 0.867 302 E CB 0.059 29.695 29.700 -0.105 0.000 0.924 302 E HN 0.542 nan 8.360 nan 0.000 0.502 303 G N 1.999 110.718 108.800 -0.135 0.000 2.272 303 G HA2 -0.343 3.618 3.960 0.002 0.000 0.280 303 G HA3 -0.343 3.618 3.960 0.002 0.000 0.280 303 G C -0.232 174.621 174.900 -0.078 0.000 1.067 303 G CA 0.144 45.186 45.100 -0.097 0.000 0.902 303 G HN 0.165 nan 8.290 nan 0.000 0.500 304 R N -0.801 119.645 120.500 -0.090 0.000 2.732 304 R HA 0.666 5.007 4.340 0.002 0.000 0.278 304 R C 1.104 177.379 176.300 -0.041 0.000 0.976 304 R CA -1.131 54.926 56.100 -0.071 0.000 0.963 304 R CB 0.930 31.174 30.300 -0.093 0.000 1.150 304 R HN 0.305 nan 8.270 nan 0.000 0.478 305 M N 3.409 122.979 119.600 -0.049 0.000 2.252 305 M HA 0.008 4.489 4.480 0.002 0.000 0.321 305 M C 0.367 176.644 176.300 -0.038 0.000 1.070 305 M CA 0.889 56.147 55.300 -0.071 0.000 1.143 305 M CB 0.053 32.592 32.600 -0.101 0.000 1.498 305 M HN 0.655 nan 8.290 nan 0.000 0.445 306 H N -0.102 118.904 119.070 -0.106 0.000 2.894 306 H HA 0.697 5.254 4.556 0.002 0.000 0.368 306 H C -1.717 173.555 175.328 -0.094 0.000 1.181 306 H CA -0.977 55.003 56.048 -0.113 0.000 1.146 306 H CB 1.566 31.247 29.762 -0.136 0.000 1.839 306 H HN 0.685 nan 8.280 nan 0.000 0.557 307 D N -0.744 119.671 120.400 0.026 0.000 2.846 307 D HA 0.038 4.679 4.640 0.002 0.000 0.273 307 D C 1.050 177.350 176.300 0.001 0.000 1.145 307 D CA -0.498 53.480 54.000 -0.038 0.000 1.091 307 D CB 0.215 40.983 40.800 -0.053 0.000 1.364 307 D HN 0.703 nan 8.370 nan 0.000 0.613 308 E N -0.307 119.841 120.200 -0.086 0.000 2.333 308 E HA -0.179 4.173 4.350 0.002 0.000 0.198 308 E C 0.989 177.598 176.600 0.014 0.000 1.007 308 E CA 0.611 56.894 56.400 -0.194 0.000 0.845 308 E CB -0.225 29.180 29.700 -0.492 0.000 0.766 308 E HN 0.139 nan 8.360 nan 0.000 0.507 309 K N 1.255 121.688 120.400 0.055 0.000 2.574 309 K HA -0.052 4.269 4.320 0.002 0.000 0.193 309 K C 2.157 178.834 176.600 0.129 0.000 1.035 309 K CA 0.960 57.313 56.287 0.110 0.000 0.982 309 K CB 0.067 32.611 32.500 0.073 0.000 0.795 309 K HN 0.367 nan 8.250 nan 0.000 0.491 310 V N -1.831 118.143 119.914 0.101 0.000 2.667 310 V HA -0.115 4.006 4.120 0.002 0.000 0.252 310 V C 1.561 177.762 176.094 0.178 0.000 1.065 310 V CA 1.388 63.738 62.300 0.083 0.000 1.083 310 V CB -0.230 31.565 31.823 -0.045 0.000 0.692 310 V HN -0.007 nan 8.190 nan 0.000 0.468 311 D N 0.578 121.105 120.400 0.212 0.000 2.178 311 D HA -0.032 4.609 4.640 0.002 0.000 0.202 311 D C 2.155 178.564 176.300 0.183 0.000 0.974 311 D CA 1.033 55.171 54.000 0.230 0.000 0.841 311 D CB -0.009 40.998 40.800 0.345 0.000 0.953 311 D HN 0.335 nan 8.370 nan 0.000 0.478 312 L N 0.149 121.490 121.223 0.198 0.000 2.056 312 L HA -0.123 4.218 4.340 0.002 0.000 0.207 312 L C 2.317 179.272 176.870 0.141 0.000 1.078 312 L CA 1.004 55.931 54.840 0.146 0.000 0.749 312 L CB -1.209 40.941 42.059 0.152 0.000 0.901 312 L HN 0.341 nan 8.230 nan 0.000 0.433 313 W N 1.299 122.609 121.300 0.017 0.000 2.332 313 W HA -0.235 4.426 4.660 0.002 0.000 0.321 313 W C 2.311 178.818 176.519 -0.020 0.000 1.219 313 W CA 1.893 59.230 57.345 -0.014 0.000 1.277 313 W CB -0.364 29.070 29.460 -0.043 0.000 1.161 313 W HN 0.121 nan 8.180 nan 0.000 0.476 314 S N 1.398 117.240 115.700 0.236 0.000 2.442 314 S HA -0.201 4.270 4.470 0.002 0.000 0.236 314 S C 1.656 176.286 174.600 0.050 0.000 1.007 314 S CA 1.257 59.561 58.200 0.174 0.000 0.965 314 S CB -0.596 62.802 63.200 0.330 0.000 0.773 314 S HN 0.288 nan 8.310 nan 0.000 0.504 315 L N 1.909 123.139 121.223 0.012 0.000 2.141 315 L HA 0.090 4.432 4.340 0.002 0.000 0.209 315 L C 2.139 178.948 176.870 -0.101 0.000 1.094 315 L CA 1.585 56.411 54.840 -0.024 0.000 0.763 315 L CB -0.901 41.163 42.059 0.008 0.000 0.908 315 L HN 0.298 nan 8.230 nan 0.000 0.437 316 G N -1.641 107.042 108.800 -0.195 0.000 2.430 316 G HA2 -0.088 3.873 3.960 0.002 0.000 0.216 316 G HA3 -0.088 3.873 3.960 0.002 0.000 0.216 316 G C 1.414 176.090 174.900 -0.373 0.000 1.146 316 G CA 0.746 45.684 45.100 -0.270 0.000 0.793 316 G HN 0.283 nan 8.290 nan 0.000 0.537 317 V N 0.601 120.206 119.914 -0.515 0.000 2.453 317 V HA -0.062 4.059 4.120 0.002 0.000 0.247 317 V C 2.603 178.426 176.094 -0.453 0.000 1.048 317 V CA 1.241 63.151 62.300 -0.650 0.000 1.049 317 V CB -0.254 31.052 31.823 -0.863 0.000 0.672 317 V HN 0.326 nan 8.190 nan 0.000 0.457 318 L N -0.056 121.030 121.223 -0.228 0.000 1.976 318 L HA -0.197 4.145 4.340 0.002 0.000 0.209 318 L C 2.510 179.136 176.870 -0.407 0.000 1.071 318 L CA 2.359 57.050 54.840 -0.248 0.000 0.746 318 L CB -0.950 40.951 42.059 -0.264 0.000 0.890 318 L HN 0.396 nan 8.230 nan 0.000 0.432 319 C N -1.258 117.923 119.300 -0.199 0.000 2.401 319 C HA -0.262 4.200 4.460 0.002 0.000 0.276 319 C C 2.700 177.735 174.990 0.076 0.000 1.233 319 C CA 1.190 60.220 59.018 0.019 0.000 1.753 319 C CB -1.065 26.699 27.740 0.041 0.000 2.029 319 C HN 0.700 nan 8.230 nan 0.000 0.478 320 Y N 1.311 121.527 120.300 -0.140 0.000 2.070 320 Y HA -0.201 4.350 4.550 0.002 0.000 0.279 320 Y C 2.501 178.378 175.900 -0.037 0.000 1.134 320 Y CA 2.519 60.551 58.100 -0.113 0.000 1.113 320 Y CB -0.747 37.525 38.460 -0.313 0.000 0.981 320 Y HN 0.457 nan 8.280 nan 0.000 0.487 321 E N -0.653 119.632 120.200 0.142 0.000 2.130 321 E HA -0.231 4.121 4.350 0.002 0.000 0.196 321 E C 2.013 178.724 176.600 0.185 0.000 0.998 321 E CA 1.451 57.931 56.400 0.133 0.000 0.806 321 E CB -0.368 29.401 29.700 0.115 0.000 0.738 321 E HN 0.434 nan 8.360 nan 0.000 0.459 322 F N 0.673 120.673 119.950 0.083 0.000 2.095 322 F HA -0.145 4.382 4.527 0.002 0.000 0.298 322 F C 2.160 177.991 175.800 0.052 0.000 1.104 322 F CA 1.013 59.071 58.000 0.097 0.000 1.232 322 F CB -0.755 38.459 39.000 0.358 0.000 0.987 322 F HN 0.108 nan 8.300 nan 0.000 0.475 323 L N -1.418 119.974 121.223 0.283 0.000 2.209 323 L HA -0.096 4.246 4.340 0.002 0.000 0.207 323 L C 2.104 179.079 176.870 0.174 0.000 1.094 323 L CA 0.438 55.404 54.840 0.210 0.000 0.790 323 L CB -0.398 41.759 42.059 0.163 0.000 0.932 323 L HN -0.102 nan 8.230 nan 0.000 0.447 324 V N -1.144 118.791 119.914 0.035 0.000 2.795 324 V HA 0.249 4.370 4.120 0.002 0.000 0.243 324 V C 1.671 177.817 176.094 0.086 0.000 1.069 324 V CA 1.166 63.508 62.300 0.070 0.000 1.089 324 V CB 0.193 31.839 31.823 -0.295 0.000 0.756 324 V HN 0.597 nan 8.190 nan 0.000 0.471 325 G N 1.078 109.897 108.800 0.033 0.000 2.201 325 G HA2 -0.193 3.768 3.960 0.002 0.000 0.212 325 G HA3 -0.193 3.768 3.960 0.002 0.000 0.212 325 G C 0.155 175.079 174.900 0.040 0.000 0.994 325 G CA 0.212 45.312 45.100 -0.000 0.000 0.644 325 G HN 0.688 nan 8.290 nan 0.000 0.508 326 K N -0.361 120.092 120.400 0.088 0.000 2.536 326 K HA 0.720 5.042 4.320 0.002 0.000 0.269 326 K C -3.478 173.210 176.600 0.146 0.000 0.965 326 K CA -2.201 54.149 56.287 0.105 0.000 0.860 326 K CB 3.122 35.676 32.500 0.090 0.000 1.423 326 K HN 0.039 nan 8.250 nan 0.000 0.438 327 P HA 0.218 nan 4.420 nan 0.000 0.284 327 P C -2.116 174.960 177.300 -0.373 0.000 1.258 327 P CA -1.797 61.222 63.100 -0.135 0.000 0.824 327 P CB 0.898 32.498 31.700 -0.166 0.000 1.038 328 P HA -0.058 nan 4.420 nan 0.000 0.221 328 P C 0.450 177.174 177.300 -0.961 0.000 1.150 328 P CA 1.493 63.710 63.100 -1.472 0.000 0.800 328 P CB -0.152 29.982 31.700 -2.609 0.000 0.787 329 F N -0.240 119.534 119.950 -0.293 0.000 2.647 329 F HA 0.317 4.845 4.527 0.002 0.000 0.300 329 F C 1.029 176.796 175.800 -0.054 0.000 1.106 329 F CA -1.211 56.716 58.000 -0.123 0.000 1.313 329 F CB -0.749 38.208 39.000 -0.072 0.000 1.007 329 F HN -0.117 nan 8.300 nan 0.000 0.536 330 E N 1.937 122.153 120.200 0.027 0.000 2.414 330 E HA 0.421 4.772 4.350 0.002 0.000 0.263 330 E C -0.242 176.392 176.600 0.057 0.000 1.000 330 E CA 0.042 56.475 56.400 0.054 0.000 0.914 330 E CB 0.671 30.391 29.700 0.033 0.000 0.948 330 E HN 0.340 nan 8.360 nan 0.000 0.444 331 A N 4.018 126.873 122.820 0.057 0.000 2.588 331 A HA 0.271 4.592 4.320 0.002 0.000 0.290 331 A C 0.092 177.688 177.584 0.021 0.000 1.136 331 A CA -0.736 51.321 52.037 0.034 0.000 0.681 331 A CB 1.121 20.138 19.000 0.029 0.000 1.282 331 A HN 0.748 nan 8.150 nan 0.000 0.421 332 N N 0.210 118.912 118.700 0.003 0.000 2.381 332 N HA -0.028 4.713 4.740 0.002 0.000 0.182 332 N C 0.454 175.952 175.510 -0.021 0.000 1.025 332 N CA 1.819 54.867 53.050 -0.005 0.000 0.888 332 N CB -0.050 38.430 38.487 -0.012 0.000 0.965 332 N HN 0.894 nan 8.380 nan 0.000 0.438 333 T N -2.611 111.911 114.554 -0.054 0.000 2.906 333 T HA 0.283 4.635 4.350 0.002 0.000 0.295 333 T C 1.001 175.612 174.700 -0.149 0.000 1.061 333 T CA -0.943 61.086 62.100 -0.119 0.000 1.000 333 T CB 1.158 69.894 68.868 -0.220 0.000 1.103 333 T HN 0.191 nan 8.240 nan 0.000 0.486 334 Y N 1.111 121.291 120.300 -0.199 0.000 2.274 334 Y HA -0.050 4.500 4.550 0.001 0.000 0.290 334 Y C 2.252 177.805 175.900 -0.579 0.000 1.145 334 Y CA 1.103 58.965 58.100 -0.397 0.000 1.203 334 Y CB -0.857 37.317 38.460 -0.477 0.000 0.984 334 Y HN 0.580 nan 8.280 nan 0.000 0.533 335 Q N 1.099 120.312 119.800 -0.978 0.000 2.061 335 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 335 Q C 2.224 178.077 176.000 -0.244 0.000 0.984 335 Q CA 2.334 57.761 55.803 -0.626 0.000 0.846 335 Q CB -0.252 28.140 28.738 -0.578 0.000 0.902 335 Q HN 0.679 nan 8.270 nan 0.000 0.421 336 E N -0.543 119.542 120.200 -0.192 0.000 2.051 336 E HA -0.155 4.196 4.350 0.002 0.000 0.192 336 E C 2.029 178.634 176.600 0.007 0.000 0.991 336 E CA 1.532 57.891 56.400 -0.069 0.000 0.799 336 E CB -0.041 29.626 29.700 -0.056 0.000 0.748 336 E HN 0.371 nan 8.360 nan 0.000 0.449 337 T N 0.618 115.186 114.554 0.022 0.000 2.665 337 T HA -0.210 4.141 4.350 0.002 0.000 0.268 337 T C 1.678 176.494 174.700 0.192 0.000 1.035 337 T CA 1.288 63.465 62.100 0.127 0.000 1.151 337 T CB -0.583 68.379 68.868 0.156 0.000 0.862 337 T HN 0.329 nan 8.240 nan 0.000 0.438 338 Y N 1.391 121.683 120.300 -0.013 0.000 2.165 338 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 338 Y C 2.753 178.602 175.900 -0.084 0.000 1.155 338 Y CA 0.793 58.864 58.100 -0.049 0.000 1.164 338 Y CB -0.145 38.313 38.460 -0.003 0.000 0.978 338 Y HN 0.201 nan 8.280 nan 0.000 0.513 339 K N 0.213 120.677 120.400 0.107 0.000 2.026 339 K HA -0.194 4.127 4.320 0.002 0.000 0.208 339 K C 2.100 178.697 176.600 -0.005 0.000 1.048 339 K CA 1.462 57.765 56.287 0.027 0.000 0.929 339 K CB -0.209 32.299 32.500 0.013 0.000 0.713 339 K HN 0.288 nan 8.250 nan 0.000 0.439 340 R N 0.644 121.154 120.500 0.017 0.000 2.083 340 R HA -0.119 4.222 4.340 0.002 0.000 0.237 340 R C 2.384 178.583 176.300 -0.167 0.000 1.137 340 R CA 1.619 57.740 56.100 0.035 0.000 0.951 340 R CB -0.547 29.859 30.300 0.176 0.000 0.851 340 R HN 0.204 nan 8.270 nan 0.000 0.434 341 I N 0.128 120.444 120.570 -0.423 0.000 2.179 341 I HA -0.300 3.872 4.170 0.002 0.000 0.242 341 I C 2.655 178.559 176.117 -0.356 0.000 1.088 341 I CA 1.217 62.060 61.300 -0.762 0.000 1.357 341 I CB -0.468 37.183 38.000 -0.582 0.000 1.051 341 I HN 0.166 nan 8.210 nan 0.000 0.409 342 S N 0.754 116.326 115.700 -0.214 0.000 2.374 342 S HA -0.196 4.275 4.470 0.002 0.000 0.227 342 S C 2.032 176.590 174.600 -0.070 0.000 1.037 342 S CA 1.623 59.763 58.200 -0.101 0.000 1.024 342 S CB -0.202 62.950 63.200 -0.080 0.000 0.861 342 S HN 0.365 nan 8.310 nan 0.000 0.456 343 R N -0.019 120.440 120.500 -0.069 0.000 2.317 343 R HA 0.244 4.585 4.340 0.002 0.000 0.208 343 R C 0.397 176.722 176.300 0.041 0.000 0.914 343 R CA 0.380 56.451 56.100 -0.048 0.000 1.060 343 R CB 0.211 30.499 30.300 -0.021 0.000 1.015 343 R HN 0.228 nan 8.270 nan 0.000 0.498 344 V N 2.094 122.074 119.914 0.110 0.000 5.479 344 V HA -0.265 3.856 4.120 0.002 0.000 0.289 344 V C 0.083 176.454 176.094 0.462 0.000 0.595 344 V CA 1.585 64.100 62.300 0.358 0.000 0.649 344 V CB -1.769 30.304 31.823 0.418 0.000 0.390 344 V HN 0.496 nan 8.190 nan 0.000 0.974 345 E N 1.630 122.067 120.200 0.395 0.000 1.963 345 E HA 0.568 4.920 4.350 0.002 0.000 0.274 345 E C -0.280 176.565 176.600 0.408 0.000 1.061 345 E CA -0.593 55.977 56.400 0.283 0.000 0.847 345 E CB 0.448 30.242 29.700 0.156 0.000 1.083 345 E HN 0.680 nan 8.360 nan 0.000 0.402 346 F N 0.643 120.576 119.950 -0.027 0.000 2.678 346 F HA 0.565 5.093 4.527 0.002 0.000 0.308 346 F C -1.169 174.438 175.800 -0.321 0.000 1.118 346 F CA -0.883 56.958 58.000 -0.266 0.000 0.959 346 F CB 1.239 39.853 39.000 -0.643 0.000 1.305 346 F HN 0.082 nan 8.300 nan 0.000 0.443 347 T N -0.819 113.503 114.554 -0.387 0.000 2.907 347 T HA 0.728 5.079 4.350 0.002 0.000 0.290 347 T C -1.246 173.269 174.700 -0.308 0.000 1.066 347 T CA -0.760 61.091 62.100 -0.414 0.000 1.012 347 T CB 1.943 70.709 68.868 -0.171 0.000 1.184 347 T HN 0.543 nan 8.240 nan 0.000 0.522 348 F N 1.247 121.170 119.950 -0.045 0.000 2.450 348 F HA 0.578 5.106 4.527 0.002 0.000 0.332 348 F C -1.965 173.725 175.800 -0.184 0.000 1.093 348 F CA -2.098 55.870 58.000 -0.053 0.000 1.003 348 F CB 1.183 40.112 39.000 -0.119 0.000 1.151 348 F HN 0.417 nan 8.300 nan 0.000 0.474 349 P HA 0.171 nan 4.420 nan 0.000 0.274 349 P C -0.314 176.729 177.300 -0.428 0.000 1.246 349 P CA -0.268 62.615 63.100 -0.362 0.000 0.795 349 P CB 0.774 32.025 31.700 -0.748 0.000 1.006 350 D N -0.279 119.965 120.400 -0.260 0.000 2.218 350 D HA -0.127 4.514 4.640 0.002 0.000 0.204 350 D C 1.374 177.615 176.300 -0.099 0.000 0.976 350 D CA 1.158 55.087 54.000 -0.119 0.000 0.853 350 D CB -0.674 40.125 40.800 -0.002 0.000 0.939 350 D HN 0.509 nan 8.370 nan 0.000 0.481 351 F N -0.254 119.691 119.950 -0.008 0.000 2.558 351 F HA 0.123 4.651 4.527 0.002 0.000 0.298 351 F C 0.708 176.489 175.800 -0.031 0.000 1.119 351 F CA -0.218 57.774 58.000 -0.013 0.000 1.451 351 F CB -0.841 38.155 39.000 -0.006 0.000 1.091 351 F HN -0.314 nan 8.300 nan 0.000 0.563 352 V N 3.504 123.226 119.914 -0.321 0.000 2.450 352 V HA 0.059 4.180 4.120 0.002 0.000 0.281 352 V C 0.879 176.840 176.094 -0.222 0.000 1.019 352 V CA -0.198 61.959 62.300 -0.238 0.000 1.062 352 V CB -0.242 31.353 31.823 -0.379 0.000 0.979 352 V HN 0.496 nan 8.190 nan 0.000 0.477 353 T N 1.068 115.547 114.554 -0.125 0.000 2.856 353 T HA 0.100 4.451 4.350 0.002 0.000 0.306 353 T C 1.150 175.714 174.700 -0.226 0.000 1.062 353 T CA 0.091 62.136 62.100 -0.093 0.000 1.083 353 T CB 0.939 69.852 68.868 0.075 0.000 0.984 353 T HN 0.780 nan 8.240 nan 0.000 0.542 354 E N 1.793 121.906 120.200 -0.145 0.000 2.086 354 E HA -0.168 4.183 4.350 0.002 0.000 0.200 354 E C 2.254 178.747 176.600 -0.177 0.000 1.012 354 E CA 1.739 58.044 56.400 -0.159 0.000 0.812 354 E CB -1.001 28.658 29.700 -0.069 0.000 0.743 354 E HN 0.909 nan 8.360 nan 0.000 0.453 355 G N 0.514 109.257 108.800 -0.096 0.000 2.459 355 G HA2 -0.310 3.651 3.960 0.002 0.000 0.217 355 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 355 G C 1.689 176.252 174.900 -0.562 0.000 1.183 355 G CA 1.260 46.331 45.100 -0.048 0.000 0.776 355 G HN 0.459 nan 8.290 nan 0.000 0.552 356 A N 0.703 122.780 122.820 -1.238 0.000 1.908 356 A HA -0.067 4.254 4.320 0.002 0.000 0.218 356 A C 2.446 179.568 177.584 -0.770 0.000 1.181 356 A CA 1.871 53.043 52.037 -1.442 0.000 0.627 356 A CB -0.462 17.845 19.000 -1.155 0.000 0.818 356 A HN 0.375 nan 8.150 nan 0.000 0.445 357 R N -0.729 119.351 120.500 -0.700 0.000 2.091 357 R HA -0.184 4.157 4.340 0.002 0.000 0.238 357 R C 2.053 178.134 176.300 -0.366 0.000 1.136 357 R CA 1.706 57.308 56.100 -0.829 0.000 0.959 357 R CB -0.460 29.309 30.300 -0.885 0.000 0.856 357 R HN 0.706 nan 8.270 nan 0.000 0.437 358 D N 0.293 120.552 120.400 -0.234 0.000 2.092 358 D HA -0.183 4.458 4.640 0.002 0.000 0.193 358 D C 1.760 178.039 176.300 -0.033 0.000 0.994 358 D CA 0.948 54.923 54.000 -0.043 0.000 0.828 358 D CB 0.002 40.857 40.800 0.091 0.000 0.963 358 D HN 0.027 nan 8.370 nan 0.000 0.450 359 L N 0.405 121.502 121.223 -0.210 0.000 1.994 359 L HA -0.069 4.273 4.340 0.002 0.000 0.208 359 L C 2.205 178.983 176.870 -0.154 0.000 1.071 359 L CA 1.569 56.199 54.840 -0.350 0.000 0.745 359 L CB -0.673 40.988 42.059 -0.662 0.000 0.892 359 L HN 0.229 nan 8.230 nan 0.000 0.431 360 I N -0.916 119.586 120.570 -0.113 0.000 2.118 360 I HA -0.360 3.811 4.170 0.002 0.000 0.241 360 I C 2.421 178.602 176.117 0.107 0.000 1.070 360 I CA 1.644 62.954 61.300 0.018 0.000 1.327 360 I CB -0.641 37.497 38.000 0.230 0.000 1.034 360 I HN 0.235 nan 8.210 nan 0.000 0.405 361 S N 0.256 116.099 115.700 0.239 0.000 2.387 361 S HA -0.194 4.277 4.470 0.002 0.000 0.230 361 S C 2.043 176.732 174.600 0.148 0.000 1.035 361 S CA 1.302 59.658 58.200 0.261 0.000 1.014 361 S CB -0.332 63.005 63.200 0.229 0.000 0.836 361 S HN 0.376 nan 8.310 nan 0.000 0.466 362 R N 0.419 120.973 120.500 0.090 0.000 2.073 362 R HA 0.103 4.444 4.340 0.002 0.000 0.229 362 R C 2.182 178.525 176.300 0.071 0.000 1.120 362 R CA 0.909 57.059 56.100 0.083 0.000 0.967 362 R CB -0.417 29.930 30.300 0.078 0.000 0.862 362 R HN 0.366 nan 8.270 nan 0.000 0.436 363 L N 0.605 121.839 121.223 0.017 0.000 2.217 363 L HA -0.053 4.288 4.340 0.002 0.000 0.211 363 L C 1.377 178.220 176.870 -0.045 0.000 1.107 363 L CA 0.697 55.530 54.840 -0.011 0.000 0.783 363 L CB -0.006 42.004 42.059 -0.081 0.000 0.919 363 L HN 0.134 nan 8.230 nan 0.000 0.442 364 L N 0.810 121.965 121.223 -0.113 0.000 3.035 364 L HA 0.142 4.484 4.340 0.002 0.000 0.232 364 L C 0.115 177.116 176.870 0.219 0.000 1.341 364 L CA -0.095 54.580 54.840 -0.276 0.000 1.177 364 L CB -0.311 41.450 42.059 -0.497 0.000 1.555 364 L HN 0.071 nan 8.230 nan 0.000 0.473 365 K N -0.176 120.418 120.400 0.323 0.000 2.174 365 K HA 0.086 4.408 4.320 0.002 0.000 0.275 365 K C 0.944 177.798 176.600 0.423 0.000 1.015 365 K CA -0.419 56.069 56.287 0.335 0.000 0.933 365 K CB 1.627 34.255 32.500 0.213 0.000 1.025 365 K HN 0.190 nan 8.250 nan 0.000 0.463 366 H N 2.009 121.215 119.070 0.226 0.000 2.357 366 H HA -0.080 4.477 4.556 0.002 0.000 0.301 366 H C 0.045 175.371 175.328 -0.003 0.000 1.082 366 H CA 1.063 57.151 56.048 0.068 0.000 1.342 366 H CB 0.582 30.362 29.762 0.030 0.000 1.389 366 H HN 0.459 nan 8.280 nan 0.000 0.511 367 N N 1.888 120.629 118.700 0.069 0.000 2.401 367 N HA 0.003 4.744 4.740 0.002 0.000 0.255 367 N C -1.707 173.808 175.510 0.008 0.000 1.110 367 N CA -1.533 51.517 53.050 0.001 0.000 0.949 367 N CB 1.401 39.931 38.487 0.071 0.000 1.110 367 N HN 0.207 nan 8.380 nan 0.000 0.490 368 P HA -0.171 nan 4.420 nan 0.000 0.216 368 P C 1.107 178.430 177.300 0.039 0.000 1.150 368 P CA 1.335 64.436 63.100 0.002 0.000 0.843 368 P CB 0.045 31.721 31.700 -0.039 0.000 0.787 369 S N -1.198 114.518 115.700 0.026 0.000 2.515 369 S HA -0.096 4.375 4.470 0.002 0.000 0.231 369 S C 1.896 176.528 174.600 0.054 0.000 0.987 369 S CA 0.567 58.789 58.200 0.037 0.000 0.936 369 S CB -0.905 62.310 63.200 0.024 0.000 0.766 369 S HN 0.234 nan 8.310 nan 0.000 0.528 370 Q N 0.254 120.094 119.800 0.066 0.000 2.392 370 Q HA 0.224 4.565 4.340 0.002 0.000 0.203 370 Q C 0.194 176.251 176.000 0.096 0.000 0.917 370 Q CA -0.058 55.793 55.803 0.080 0.000 0.939 370 Q CB 0.271 29.061 28.738 0.088 0.000 1.063 370 Q HN 0.537 nan 8.270 nan 0.000 0.516 371 R N 2.143 122.705 120.500 0.105 0.000 2.543 371 R HA 0.122 4.463 4.340 0.002 0.000 0.277 371 R C -2.239 174.120 176.300 0.098 0.000 1.074 371 R CA -1.384 54.784 56.100 0.113 0.000 1.076 371 R CB 0.037 30.419 30.300 0.136 0.000 0.993 371 R HN 0.019 nan 8.270 nan 0.000 0.459 372 P HA -0.001 nan 4.420 nan 0.000 0.272 372 P C -0.356 177.001 177.300 0.095 0.000 1.230 372 P CA -0.095 63.061 63.100 0.093 0.000 0.788 372 P CB 0.647 32.406 31.700 0.098 0.000 0.949 373 M N 1.607 121.262 119.600 0.092 0.000 2.232 373 M HA 0.065 4.546 4.480 0.002 0.000 0.321 373 M C 1.862 178.215 176.300 0.089 0.000 1.101 373 M CA 0.035 55.392 55.300 0.095 0.000 1.181 373 M CB -0.332 32.320 32.600 0.087 0.000 1.432 373 M HN 0.318 nan 8.290 nan 0.000 0.457 374 L N 1.353 122.624 121.223 0.079 0.000 2.131 374 L HA -0.232 4.109 4.340 0.002 0.000 0.210 374 L C 2.413 179.326 176.870 0.072 0.000 1.092 374 L CA 1.013 55.887 54.840 0.057 0.000 0.759 374 L CB -0.553 41.511 42.059 0.008 0.000 0.903 374 L HN 0.622 nan 8.230 nan 0.000 0.435 375 R N 0.379 120.925 120.500 0.077 0.000 2.120 375 R HA -0.157 4.185 4.340 0.002 0.000 0.234 375 R C 1.847 178.200 176.300 0.089 0.000 1.123 375 R CA 1.203 57.350 56.100 0.079 0.000 0.975 375 R CB -0.840 29.504 30.300 0.074 0.000 0.866 375 R HN 0.491 nan 8.270 nan 0.000 0.446 376 E N 0.671 120.929 120.200 0.096 0.000 2.152 376 E HA -0.062 4.290 4.350 0.002 0.000 0.192 376 E C 1.996 178.690 176.600 0.157 0.000 0.983 376 E CA 0.919 57.389 56.400 0.116 0.000 0.818 376 E CB 0.071 29.839 29.700 0.113 0.000 0.758 376 E HN 0.036 nan 8.360 nan 0.000 0.467 377 V N 1.152 121.147 119.914 0.134 0.000 2.379 377 V HA -0.217 3.904 4.120 0.002 0.000 0.245 377 V C 2.204 178.396 176.094 0.163 0.000 1.044 377 V CA 1.308 63.693 62.300 0.141 0.000 1.036 377 V CB -0.372 31.506 31.823 0.091 0.000 0.664 377 V HN 0.267 nan 8.190 nan 0.000 0.453 378 L N -0.212 121.086 121.223 0.126 0.000 2.201 378 L HA -0.121 4.220 4.340 0.002 0.000 0.212 378 L C 2.104 179.043 176.870 0.115 0.000 1.105 378 L CA 1.455 56.363 54.840 0.112 0.000 0.775 378 L CB -0.368 41.745 42.059 0.089 0.000 0.913 378 L HN 0.400 nan 8.230 nan 0.000 0.440 379 E N -1.997 118.277 120.200 0.123 0.000 2.476 379 E HA 0.013 4.364 4.350 0.002 0.000 0.196 379 E C 0.291 176.965 176.600 0.122 0.000 1.029 379 E CA -0.225 56.235 56.400 0.101 0.000 0.896 379 E CB 0.172 29.917 29.700 0.074 0.000 1.012 379 E HN 0.298 nan 8.360 nan 0.000 0.475 380 H N 1.643 120.768 119.070 0.092 0.000 2.929 380 H HA 0.012 4.569 4.556 0.002 0.000 0.317 380 H C -1.773 173.631 175.328 0.126 0.000 1.031 380 H CA -1.450 54.668 56.048 0.118 0.000 1.466 380 H CB 1.260 31.117 29.762 0.159 0.000 1.482 380 H HN -0.104 nan 8.280 nan 0.000 0.561 381 P HA -0.197 nan 4.420 nan 0.000 0.217 381 P C 1.323 178.698 177.300 0.125 0.000 1.151 381 P CA 1.509 64.565 63.100 -0.075 0.000 0.849 381 P CB -0.176 31.427 31.700 -0.162 0.000 0.787 382 W N -0.511 120.886 121.300 0.160 0.000 2.518 382 W HA -0.049 4.612 4.660 0.002 0.000 0.273 382 W C 1.753 178.379 176.519 0.177 0.000 1.247 382 W CA 0.777 58.251 57.345 0.214 0.000 1.288 382 W CB -0.307 29.327 29.460 0.289 0.000 1.107 382 W HN -0.234 nan 8.180 nan 0.000 0.586 383 I N 0.750 121.530 120.570 0.350 0.000 2.233 383 I HA -0.237 3.934 4.170 0.002 0.000 0.243 383 I C 2.559 178.647 176.117 -0.048 0.000 1.093 383 I CA 2.181 63.531 61.300 0.083 0.000 1.380 383 I CB -1.761 36.374 38.000 0.225 0.000 1.067 383 I HN 0.095 nan 8.210 nan 0.000 0.413 384 T N -0.378 114.187 114.554 0.018 0.000 2.915 384 T HA -0.017 4.334 4.350 0.002 0.000 0.269 384 T C 1.810 176.466 174.700 -0.073 0.000 1.071 384 T CA 1.028 63.116 62.100 -0.021 0.000 1.132 384 T CB -0.406 68.466 68.868 0.007 0.000 0.878 384 T HN 0.281 nan 8.240 nan 0.000 0.479 385 A N 1.197 123.956 122.820 -0.102 0.000 2.208 385 A HA 0.200 4.522 4.320 0.002 0.000 0.209 385 A C 2.148 179.600 177.584 -0.220 0.000 1.161 385 A CA 0.431 52.391 52.037 -0.127 0.000 0.782 385 A CB -0.171 18.779 19.000 -0.082 0.000 0.816 385 A HN 0.524 nan 8.150 nan 0.000 0.477 386 N N -1.367 117.133 118.700 -0.334 0.000 2.325 386 N HA 0.048 4.790 4.740 0.002 0.000 0.220 386 N C 0.433 175.762 175.510 -0.301 0.000 1.176 386 N CA 0.212 53.023 53.050 -0.398 0.000 0.861 386 N CB 0.261 38.302 38.487 -0.743 0.000 1.230 386 N HN 0.257 nan 8.380 nan 0.000 0.479 387 S N 1.158 116.706 115.700 -0.253 0.000 2.568 387 S HA 0.252 4.723 4.470 0.002 0.000 0.282 387 S C 0.438 174.962 174.600 -0.125 0.000 1.338 387 S CA -0.198 57.903 58.200 -0.165 0.000 1.045 387 S CB 0.417 63.559 63.200 -0.096 0.000 0.873 387 S HN 0.368 nan 8.310 nan 0.000 0.516 388 S N 0.000 115.634 115.700 -0.110 0.000 2.498 388 S HA 0.000 4.471 4.470 0.002 0.000 0.327 388 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 388 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517