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 1ck4_1_A DATA FIRST_RESID 145 DATA SEQUENCE TQLDIVIVLD GSNSIYPWES VIAFLNDLLK RMDIGPKQTQ VGIVQYGENV DATA SEQUENCE THEFNLNKYS STEEVLVAAN KIGRQGGLQT MTALGIDTAR KEAFTEARGA DATA SEQUENCE RRGVKKVMVI VTDGESHDNY RLKQVIQDCE DENIQRFSIA ILGHYNRGNL DATA SEQUENCE STEKFVEEIK SIASEPTEKH FFNVSDELAL VTIVKALGER IFA 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 145 T HA 0.000 nan 4.350 nan 0.000 0.228 145 T C 0.000 174.782 174.700 0.137 0.000 1.109 145 T CA 0.000 62.146 62.100 0.076 0.000 1.349 145 T CB 0.000 68.960 68.868 0.154 0.000 0.612 146 Q N 9.108 128.968 119.800 0.099 0.000 2.362 146 Q HA -0.171 nan 4.340 nan 0.000 0.305 146 Q C -2.342 173.739 176.000 0.134 0.000 1.120 146 Q CA 1.196 57.061 55.803 0.103 0.000 1.011 146 Q CB 0.205 28.986 28.738 0.072 0.000 1.048 146 Q HN 0.401 8.714 8.270 0.072 0.000 0.386 147 L N 6.753 128.074 121.223 0.164 0.000 2.543 147 L HA 0.305 nan 4.340 nan 0.000 0.265 147 L C -2.688 174.278 176.870 0.159 0.000 0.945 147 L CA 0.120 55.055 54.840 0.159 0.000 0.869 147 L CB 4.631 46.809 42.059 0.198 0.000 1.294 147 L HN -0.110 8.313 8.230 0.167 -0.093 0.405 148 D N 6.542 127.032 120.400 0.150 0.000 2.274 148 D HA 0.603 nan 4.640 nan 0.000 0.239 148 D C -1.498 174.962 176.300 0.266 0.000 1.104 148 D CA -0.175 53.955 54.000 0.216 0.000 0.840 148 D CB 1.437 42.389 40.800 0.253 0.000 1.100 148 D HN 0.007 8.447 8.370 0.116 0.000 0.477 149 I N 3.687 124.396 120.570 0.233 0.000 2.466 149 I HA 0.609 nan 4.170 nan 0.000 0.289 149 I C -1.826 174.377 176.117 0.143 0.000 1.026 149 I CA -0.956 60.463 61.300 0.199 0.000 1.078 149 I CB 3.250 41.299 38.000 0.082 0.000 1.249 149 I HN 0.349 8.682 8.210 0.205 0.000 0.429 150 V N 7.240 127.230 119.914 0.127 0.000 2.448 150 V HA 0.575 nan 4.120 nan 0.000 0.295 150 V C -1.085 175.004 176.094 -0.009 0.000 1.025 150 V CA -1.529 60.733 62.300 -0.063 0.000 0.859 150 V CB 2.151 33.736 31.823 -0.397 0.000 0.988 150 V HN 0.754 9.107 8.190 0.271 0.000 0.431 151 I N 8.089 128.634 120.570 -0.041 0.000 2.365 151 I HA 0.273 nan 4.170 nan 0.000 0.291 151 I C -1.223 174.898 176.117 0.007 0.000 1.004 151 I CA -0.300 61.004 61.300 0.006 0.000 1.311 151 I CB 0.926 38.919 38.000 -0.011 0.000 1.401 151 I HN 0.341 8.496 8.210 -0.092 0.000 0.491 152 V N 7.850 127.813 119.914 0.081 0.000 2.257 152 V HA 0.420 nan 4.120 nan 0.000 0.269 152 V C -1.551 174.705 176.094 0.270 0.000 1.040 152 V CA -1.369 61.009 62.300 0.131 0.000 0.813 152 V CB -0.669 31.200 31.823 0.076 0.000 1.065 152 V HN 0.665 8.813 8.190 0.112 0.109 0.457 153 L N 8.277 129.641 121.223 0.235 0.000 2.265 153 L HA 0.544 nan 4.340 nan 0.000 0.288 153 L C -1.927 174.972 176.870 0.048 0.000 1.058 153 L CA -1.277 53.677 54.840 0.191 0.000 0.809 153 L CB 2.366 44.518 42.059 0.155 0.000 1.179 153 L HN 0.494 8.827 8.230 0.171 0.000 0.429 154 D N 8.396 128.719 120.400 -0.128 0.000 2.358 154 D HA 0.024 nan 4.640 nan 0.000 0.258 154 D C 0.236 176.380 176.300 -0.260 0.000 1.223 154 D CA 0.031 53.597 54.000 -0.724 0.000 0.886 154 D CB 0.619 41.205 40.800 -0.357 0.000 1.120 154 D HN 0.055 8.468 8.370 0.071 0.000 0.482 155 G N 5.665 114.254 108.800 -0.352 0.000 3.820 155 G HA2 0.267 nan 3.960 nan 0.000 0.293 155 G HA3 0.267 nan 3.960 nan 0.000 0.293 155 G C -1.007 173.755 174.900 -0.231 0.000 1.152 155 G CA -1.024 43.959 45.100 -0.194 0.000 0.921 155 G HN 0.854 8.662 8.290 -0.619 0.110 0.544 156 S N 0.472 116.051 115.700 -0.202 0.000 2.598 156 S HA -0.125 nan 4.470 nan 0.000 0.256 156 S C 1.174 175.698 174.600 -0.127 0.000 1.350 156 S CA 0.011 58.112 58.200 -0.166 0.000 0.984 156 S CB 1.146 64.262 63.200 -0.141 0.000 0.930 156 S HN -0.569 7.774 8.310 -0.225 -0.168 0.577 157 N N 0.728 119.352 118.700 -0.125 0.000 2.515 157 N HA -0.106 nan 4.740 nan 0.000 0.185 157 N C 2.564 178.031 175.510 -0.071 0.000 1.109 157 N CA 2.310 55.301 53.050 -0.098 0.000 0.903 157 N CB -0.007 38.418 38.487 -0.103 0.000 0.969 157 N HN 0.276 8.575 8.380 -0.135 0.000 0.450 158 S N 1.068 116.696 115.700 -0.119 0.000 2.406 158 S HA -0.122 nan 4.470 nan 0.000 0.224 158 S C 0.120 174.777 174.600 0.096 0.000 1.030 158 S CA 1.876 59.983 58.200 -0.154 0.000 0.958 158 S CB 0.563 63.473 63.200 -0.483 0.000 0.811 158 S HN -0.424 7.755 8.310 -0.129 0.053 0.489 159 I N 3.009 123.659 120.570 0.134 0.000 2.818 159 I HA -0.392 nan 4.170 nan 0.000 0.285 159 I C -0.480 175.820 176.117 0.304 0.000 1.160 159 I CA 1.515 62.943 61.300 0.212 0.000 1.370 159 I CB -0.737 37.412 38.000 0.248 0.000 1.440 159 I HN -0.529 7.708 8.210 0.084 0.023 0.555 160 Y N 11.024 131.408 120.300 0.139 0.000 2.144 160 Y HA 0.031 nan 4.550 nan 0.000 0.279 160 Y C -1.536 174.459 175.900 0.158 0.000 1.099 160 Y CA 2.004 60.185 58.100 0.136 0.000 1.087 160 Y CB -1.719 36.807 38.460 0.109 0.000 1.007 160 Y HN 0.001 8.718 8.280 0.331 -0.239 0.482 161 P HA -0.108 nan 4.420 nan 0.000 0.257 161 P C 0.122 177.328 177.300 -0.156 0.000 1.359 161 P CA 0.106 62.914 63.100 -0.487 0.000 1.239 161 P CB -1.440 30.093 31.700 -0.278 0.000 1.549 162 W N 5.504 126.661 121.300 -0.238 0.000 2.338 162 W HA -0.468 nan 4.660 nan 0.000 0.304 162 W C 0.041 176.516 176.519 -0.074 0.000 1.212 162 W CA 3.937 61.222 57.345 -0.100 0.000 1.264 162 W CB 0.186 29.612 29.460 -0.057 0.000 1.142 162 W HN 0.716 8.887 8.180 -0.008 0.004 0.512 163 E N -4.022 116.132 120.200 -0.077 0.000 2.396 163 E HA -0.418 nan 4.350 nan 0.000 0.200 163 E C 2.010 178.491 176.600 -0.197 0.000 1.023 163 E CA 2.491 58.807 56.400 -0.141 0.000 0.857 163 E CB -1.271 28.400 29.700 -0.049 0.000 0.775 163 E HN 0.422 8.791 8.360 0.015 0.000 0.525 164 S N -0.375 115.200 115.700 -0.208 0.000 2.446 164 S HA -0.137 nan 4.470 nan 0.000 0.225 164 S C 1.762 176.245 174.600 -0.196 0.000 1.016 164 S CA 2.797 60.898 58.200 -0.165 0.000 0.943 164 S CB 0.223 63.342 63.200 -0.135 0.000 0.786 164 S HN -0.106 7.877 8.310 -0.204 0.204 0.508 165 V N 2.854 122.547 119.914 -0.368 0.000 2.379 165 V HA -0.305 nan 4.120 nan 0.000 0.245 165 V C 1.358 177.287 176.094 -0.276 0.000 1.044 165 V CA 3.859 65.928 62.300 -0.386 0.000 1.036 165 V CB -0.766 30.579 31.823 -0.796 0.000 0.664 165 V HN -0.174 7.619 8.190 -0.474 0.113 0.453 166 I N -0.818 119.479 120.570 -0.456 0.000 2.286 166 I HA -0.524 nan 4.170 nan 0.000 0.248 166 I C 1.549 177.586 176.117 -0.134 0.000 1.115 166 I CA 4.384 65.518 61.300 -0.277 0.000 1.392 166 I CB -0.937 36.904 38.000 -0.266 0.000 1.065 166 I HN -0.313 7.493 8.210 -0.674 0.000 0.418 167 A N -0.143 122.611 122.820 -0.110 0.000 1.933 167 A HA -0.259 nan 4.320 nan 0.000 0.218 167 A C 1.846 179.419 177.584 -0.018 0.000 1.175 167 A CA 3.079 55.081 52.037 -0.059 0.000 0.628 167 A CB -1.098 17.872 19.000 -0.050 0.000 0.814 167 A HN 0.051 7.919 8.150 -0.152 0.191 0.444 168 F N -0.172 119.683 119.950 -0.159 0.000 2.084 168 F HA -0.316 nan 4.527 nan 0.000 0.296 168 F C 1.051 176.772 175.800 -0.131 0.000 1.111 168 F CA 2.758 60.670 58.000 -0.147 0.000 1.224 168 F CB 0.298 39.198 39.000 -0.167 0.000 0.991 168 F HN -0.723 7.527 8.300 0.099 0.110 0.471 169 L N -1.172 119.892 121.223 -0.265 0.000 2.013 169 L HA -0.653 nan 4.340 nan 0.000 0.212 169 L C 2.095 178.802 176.870 -0.272 0.000 1.073 169 L CA 3.494 58.127 54.840 -0.346 0.000 0.753 169 L CB -0.802 41.180 42.059 -0.128 0.000 0.890 169 L HN 0.393 8.630 8.230 0.012 0.000 0.432 170 N N -1.268 117.330 118.700 -0.170 0.000 2.104 170 N HA -0.417 nan 4.740 nan 0.000 0.190 170 N C 2.004 177.424 175.510 -0.149 0.000 1.024 170 N CA 3.894 56.868 53.050 -0.127 0.000 0.853 170 N CB -0.123 38.309 38.487 -0.090 0.000 1.008 170 N HN 0.197 8.385 8.380 -0.139 0.108 0.424 171 D N 0.516 120.811 120.400 -0.175 0.000 2.178 171 D HA -0.240 nan 4.640 nan 0.000 0.201 171 D C 1.698 177.870 176.300 -0.214 0.000 0.980 171 D CA 2.993 56.895 54.000 -0.163 0.000 0.842 171 D CB 0.178 40.904 40.800 -0.124 0.000 0.948 171 D HN -0.283 7.895 8.370 -0.173 0.087 0.472 172 L N -2.238 118.774 121.223 -0.352 0.000 2.162 172 L HA -0.103 nan 4.340 nan 0.000 0.205 172 L C 1.601 178.361 176.870 -0.183 0.000 1.086 172 L CA 2.027 56.662 54.840 -0.342 0.000 0.778 172 L CB 0.428 42.129 42.059 -0.598 0.000 0.928 172 L HN -0.273 7.556 8.230 -0.450 0.131 0.446 173 L N -1.911 119.215 121.223 -0.161 0.000 2.068 173 L HA -0.283 nan 4.340 nan 0.000 0.204 173 L C 2.306 179.142 176.870 -0.056 0.000 1.076 173 L CA 2.945 57.742 54.840 -0.072 0.000 0.753 173 L CB -0.559 41.467 42.059 -0.056 0.000 0.910 173 L HN 0.059 8.163 8.230 -0.209 0.000 0.439 174 K N -1.328 119.025 120.400 -0.077 0.000 2.362 174 K HA -0.315 nan 4.320 nan 0.000 0.202 174 K C 1.173 177.738 176.600 -0.058 0.000 1.045 174 K CA 2.604 58.851 56.287 -0.067 0.000 0.936 174 K CB -0.746 31.711 32.500 -0.071 0.000 0.747 174 K HN 0.050 8.241 8.250 -0.098 0.000 0.467 175 R N -2.566 117.903 120.500 -0.052 0.000 2.140 175 R HA -0.040 nan 4.340 nan 0.000 0.213 175 R C 0.220 176.491 176.300 -0.049 0.000 1.059 175 R CA 0.768 56.842 56.100 -0.044 0.000 1.000 175 R CB 0.592 30.874 30.300 -0.030 0.000 0.910 175 R HN -0.340 7.825 8.270 -0.059 0.069 0.455 176 M N -0.383 119.212 119.600 -0.007 0.000 2.226 176 M HA -0.080 nan 4.480 nan 0.000 0.324 176 M C -1.003 175.249 176.300 -0.080 0.000 1.112 176 M CA 0.705 55.989 55.300 -0.026 0.000 1.176 176 M CB 0.700 33.400 32.600 0.167 0.000 1.430 176 M HN -0.661 7.535 8.290 0.012 0.101 0.462 177 D N 2.033 122.343 120.400 -0.152 0.000 2.485 177 D HA 0.222 nan 4.640 nan 0.000 0.229 177 D C -1.268 175.005 176.300 -0.045 0.000 1.101 177 D CA -0.326 53.610 54.000 -0.106 0.000 0.906 177 D CB -0.150 40.562 40.800 -0.148 0.000 1.019 177 D HN 0.200 8.400 8.370 -0.284 0.000 0.516 178 I N 1.898 122.469 120.570 0.000 0.000 2.581 178 I HA 0.161 nan 4.170 nan 0.000 0.288 178 I C -0.423 175.713 176.117 0.032 0.000 1.047 178 I CA 0.096 61.422 61.300 0.043 0.000 1.374 178 I CB 0.899 38.935 38.000 0.060 0.000 1.423 178 I HN 0.574 8.778 8.210 -0.009 0.000 0.549 179 G N 2.570 111.401 108.800 0.051 0.000 2.402 179 G HA2 0.127 nan 3.960 nan 0.000 0.301 179 G HA3 0.127 nan 3.960 nan 0.000 0.301 179 G C -2.922 172.009 174.900 0.051 0.000 1.615 179 G CA 0.270 45.394 45.100 0.040 0.000 0.889 179 G HN 0.496 8.728 8.290 0.073 0.102 0.647 180 P HA -0.113 nan 4.420 nan 0.000 0.234 180 P C -0.475 176.851 177.300 0.043 0.000 1.162 180 P CA 1.217 64.345 63.100 0.047 0.000 0.759 180 P CB 0.153 31.875 31.700 0.036 0.000 0.813 181 K N -5.800 114.622 120.400 0.037 0.000 2.447 181 K HA 0.265 nan 4.320 nan 0.000 0.205 181 K C -1.560 175.060 176.600 0.034 0.000 1.059 181 K CA -1.267 55.039 56.287 0.032 0.000 1.065 181 K CB -0.441 32.071 32.500 0.020 0.000 0.885 181 K HN 0.109 8.271 8.250 0.034 0.108 0.545 182 Q N -3.181 116.647 119.800 0.046 0.000 2.887 182 Q HA -0.029 nan 4.340 nan 0.000 0.211 182 Q C -1.828 174.220 176.000 0.079 0.000 0.879 182 Q CA 0.288 56.122 55.803 0.051 0.000 1.210 182 Q CB 1.082 29.822 28.738 0.004 0.000 1.663 182 Q HN -0.158 7.959 8.270 0.052 0.184 0.582 183 T N 4.202 118.846 114.554 0.150 0.000 0.587 183 T HA -0.474 nan 4.350 nan 0.000 0.768 183 T C -1.113 173.685 174.700 0.165 0.000 0.992 183 T CA 1.614 63.844 62.100 0.216 0.000 4.050 183 T CB -0.611 68.419 68.868 0.270 0.000 2.287 183 T HN 0.218 8.644 8.240 0.164 -0.088 0.395 184 Q N 3.477 123.383 119.800 0.176 0.000 2.375 184 Q HA 0.722 nan 4.340 nan 0.000 0.271 184 Q C -1.856 174.260 176.000 0.193 0.000 1.074 184 Q CA -1.284 54.620 55.803 0.169 0.000 0.808 184 Q CB 4.658 33.489 28.738 0.155 0.000 1.327 184 Q HN 0.681 9.065 8.270 0.190 0.000 0.441 185 V N 1.122 121.174 119.914 0.230 0.000 2.656 185 V HA 0.788 nan 4.120 nan 0.000 0.307 185 V C -1.661 174.660 176.094 0.378 0.000 1.051 185 V CA -1.745 60.718 62.300 0.272 0.000 0.893 185 V CB 3.161 35.165 31.823 0.301 0.000 0.999 185 V HN 0.616 8.949 8.190 0.238 0.000 0.426 186 G N 3.135 112.027 108.800 0.154 0.000 2.619 186 G HA2 0.991 nan 3.960 nan 0.000 0.296 186 G HA3 0.991 nan 3.960 nan 0.000 0.296 186 G C -2.934 171.732 174.900 -0.390 0.000 1.334 186 G CA -1.233 43.832 45.100 -0.058 0.000 0.934 186 G HN 0.141 8.482 8.290 0.084 0.000 0.476 187 I N 0.231 120.375 120.570 -0.710 0.000 2.607 187 I HA 0.713 nan 4.170 nan 0.000 0.290 187 I C -2.191 173.741 176.117 -0.308 0.000 1.129 187 I CA -0.847 60.125 61.300 -0.546 0.000 1.042 187 I CB 4.255 41.795 38.000 -0.766 0.000 1.242 187 I HN 0.671 8.421 8.210 -0.768 0.000 0.421 188 V N 6.007 125.818 119.914 -0.171 0.000 2.638 188 V HA 0.634 nan 4.120 nan 0.000 0.306 188 V C -2.561 173.527 176.094 -0.009 0.000 1.052 188 V CA -1.679 60.543 62.300 -0.129 0.000 0.885 188 V CB 4.044 35.745 31.823 -0.203 0.000 0.999 188 V HN 0.675 8.782 8.190 -0.139 0.000 0.424 189 Q N 7.460 127.268 119.800 0.014 0.000 2.306 189 Q HA 0.913 nan 4.340 nan 0.000 0.265 189 Q C -2.338 173.730 176.000 0.113 0.000 1.022 189 Q CA -2.161 53.688 55.803 0.076 0.000 0.853 189 Q CB 4.190 32.957 28.738 0.047 0.000 1.327 189 Q HN 0.593 8.845 8.270 -0.031 0.000 0.449 190 Y N -0.833 119.452 120.300 -0.026 0.000 2.644 190 Y HA 0.878 nan 4.550 nan 0.000 0.338 190 Y C -2.106 173.771 175.900 -0.037 0.000 1.119 190 Y CA -2.632 55.441 58.100 -0.044 0.000 1.060 190 Y CB 3.814 42.245 38.460 -0.047 0.000 1.294 190 Y HN 0.703 8.909 8.280 -0.123 0.000 0.472 191 G N -0.176 108.642 108.800 0.030 0.000 1.968 191 G HA2 0.005 nan 3.960 nan 0.000 0.183 191 G HA3 0.005 nan 3.960 nan 0.000 0.183 191 G C -1.067 173.811 174.900 -0.038 0.000 1.665 191 G CA 0.820 45.871 45.100 -0.082 0.000 1.015 191 G HN -0.013 8.384 8.290 0.177 0.000 0.624 192 E N 1.514 121.703 120.200 -0.019 0.000 4.934 192 E HA -0.520 nan 4.350 nan 0.000 0.166 192 E C -1.004 175.599 176.600 0.005 0.000 1.091 192 E CA 2.528 58.907 56.400 -0.034 0.000 2.341 192 E CB -0.557 29.108 29.700 -0.059 0.000 1.744 192 E HN 0.485 8.849 8.360 0.008 0.000 0.492 193 N N -3.295 115.415 118.700 0.017 0.000 3.204 193 N HA 0.157 nan 4.740 nan 0.000 0.285 193 N C -2.637 172.893 175.510 0.034 0.000 1.536 193 N CA -0.296 52.765 53.050 0.018 0.000 0.832 193 N CB 2.866 41.354 38.487 0.003 0.000 1.645 193 N HN -0.495 7.763 8.380 0.011 0.128 0.586 194 V N -3.013 116.904 119.914 0.005 0.000 2.735 194 V HA 0.654 nan 4.120 nan 0.000 0.310 194 V C -1.136 174.921 176.094 -0.062 0.000 1.061 194 V CA -1.257 61.028 62.300 -0.024 0.000 0.913 194 V CB 2.347 34.119 31.823 -0.084 0.000 1.005 194 V HN 0.030 8.219 8.190 -0.002 0.000 0.428 195 T N 2.890 117.394 114.554 -0.083 0.000 2.916 195 T HA 0.464 nan 4.350 nan 0.000 0.298 195 T C -1.185 173.458 174.700 -0.095 0.000 1.031 195 T CA -1.224 60.848 62.100 -0.047 0.000 0.993 195 T CB 3.015 71.888 68.868 0.008 0.000 1.045 195 T HN 0.627 8.826 8.240 -0.067 0.000 0.454 196 H N 6.488 125.557 119.070 -0.003 0.000 2.782 196 H HA 0.211 nan 4.556 nan 0.000 0.285 196 H C 0.215 175.541 175.328 -0.002 0.000 1.093 196 H CA 0.206 56.239 56.048 -0.025 0.000 1.410 196 H CB 0.312 30.059 29.762 -0.025 0.000 1.439 196 H HN 0.471 8.895 8.280 0.239 0.000 0.469 197 E N 3.018 123.247 120.200 0.049 0.000 2.150 197 E HA -0.117 nan 4.350 nan 0.000 0.193 197 E C -0.189 176.557 176.600 0.243 0.000 0.985 197 E CA 1.711 58.163 56.400 0.087 0.000 0.814 197 E CB 1.358 31.056 29.700 -0.004 0.000 0.752 197 E HN 0.396 8.648 8.360 -0.036 0.087 0.466 198 F N -7.279 112.749 119.950 0.130 0.000 2.689 198 F HA 0.134 nan 4.527 nan 0.000 0.314 198 F C -2.642 173.193 175.800 0.057 0.000 1.068 198 F CA -1.734 56.322 58.000 0.093 0.000 1.023 198 F CB 0.749 39.870 39.000 0.202 0.000 1.264 198 F HN -0.621 7.597 8.300 -0.115 0.014 0.474 199 N N 1.999 120.837 118.700 0.230 0.000 2.444 199 N HA 0.311 nan 4.740 nan 0.000 0.255 199 N C 1.398 177.023 175.510 0.192 0.000 1.255 199 N CA -0.271 52.851 53.050 0.119 0.000 0.933 199 N CB 0.693 39.186 38.487 0.011 0.000 1.143 199 N HN 0.131 8.610 8.380 0.164 0.000 0.453 200 L N -0.202 121.095 121.223 0.123 0.000 2.191 200 L HA -0.262 nan 4.340 nan 0.000 0.212 200 L C 0.560 177.502 176.870 0.121 0.000 1.103 200 L CA 2.896 57.825 54.840 0.149 0.000 0.769 200 L CB -0.886 41.248 42.059 0.126 0.000 0.908 200 L HN 0.074 8.344 8.230 0.067 0.000 0.438 201 N N -5.487 113.251 118.700 0.063 0.000 2.203 201 N HA -0.068 nan 4.740 nan 0.000 0.207 201 N C 0.560 176.046 175.510 -0.040 0.000 1.130 201 N CA 0.135 53.201 53.050 0.027 0.000 0.861 201 N CB 0.301 38.799 38.487 0.018 0.000 1.005 201 N HN -0.694 7.680 8.380 0.048 0.035 0.507 202 K N 1.432 121.771 120.400 -0.101 0.000 2.001 202 K HA -0.248 nan 4.320 nan 0.000 0.208 202 K C 0.017 176.346 176.600 -0.453 0.000 1.048 202 K CA 2.079 58.151 56.287 -0.357 0.000 0.932 202 K CB 0.357 32.523 32.500 -0.557 0.000 0.715 202 K HN -0.436 7.615 8.250 -0.019 0.188 0.437 203 Y N -3.950 116.322 120.300 -0.046 0.000 2.528 203 Y HA 0.143 nan 4.550 nan 0.000 0.335 203 Y C 0.063 175.942 175.900 -0.035 0.000 1.093 203 Y CA -0.904 57.148 58.100 -0.080 0.000 1.134 203 Y CB 2.190 40.540 38.460 -0.183 0.000 1.253 203 Y HN -0.629 7.604 8.280 -0.077 0.000 0.478 204 S N -0.551 115.232 115.700 0.139 0.000 2.554 204 S HA 0.080 nan 4.470 nan 0.000 0.227 204 S C 0.136 174.764 174.600 0.047 0.000 1.050 204 S CA -0.043 58.202 58.200 0.074 0.000 0.927 204 S CB 1.990 65.218 63.200 0.047 0.000 0.859 204 S HN 0.228 8.791 8.310 0.161 -0.156 0.494 205 S N 2.511 118.230 115.700 0.031 0.000 2.549 205 S HA 0.235 nan 4.470 nan 0.000 0.297 205 S C 0.530 175.106 174.600 -0.041 0.000 1.115 205 S CA -0.425 57.768 58.200 -0.011 0.000 1.059 205 S CB 2.313 65.496 63.200 -0.028 0.000 1.046 205 S HN -0.779 7.712 8.310 0.052 -0.151 0.506 206 T N 5.432 119.962 114.554 -0.039 0.000 2.833 206 T HA -0.238 nan 4.350 nan 0.000 0.269 206 T C 0.891 175.539 174.700 -0.086 0.000 1.054 206 T CA 3.995 66.065 62.100 -0.050 0.000 1.135 206 T CB -0.010 68.832 68.868 -0.043 0.000 0.869 206 T HN 0.731 8.953 8.240 -0.031 0.000 0.466 207 E N 0.316 120.463 120.200 -0.089 0.000 2.051 207 E HA -0.243 nan 4.350 nan 0.000 0.189 207 E C 1.793 178.296 176.600 -0.162 0.000 0.979 207 E CA 3.062 59.399 56.400 -0.105 0.000 0.803 207 E CB -1.186 28.467 29.700 -0.079 0.000 0.761 207 E HN 0.032 8.326 8.360 -0.071 0.023 0.451 208 E N -0.529 119.562 120.200 -0.182 0.000 2.058 208 E HA -0.268 nan 4.350 nan 0.000 0.194 208 E C 2.456 178.717 176.600 -0.565 0.000 0.997 208 E CA 2.916 59.141 56.400 -0.293 0.000 0.801 208 E CB -0.415 29.160 29.700 -0.209 0.000 0.746 208 E HN -0.032 8.250 8.360 -0.130 0.000 0.450 209 V N -0.007 119.579 119.914 -0.546 0.000 2.469 209 V HA -0.343 nan 4.120 nan 0.000 0.251 209 V C 1.819 177.651 176.094 -0.435 0.000 1.064 209 V CA 4.344 66.237 62.300 -0.679 0.000 1.066 209 V CB -0.932 30.721 31.823 -0.283 0.000 0.667 209 V HN -0.225 7.764 8.190 -0.335 0.000 0.461 210 L N -1.771 119.293 121.223 -0.264 0.000 2.046 210 L HA -0.418 nan 4.340 nan 0.000 0.208 210 L C 1.909 178.677 176.870 -0.170 0.000 1.077 210 L CA 3.269 58.010 54.840 -0.165 0.000 0.747 210 L CB -0.561 41.425 42.059 -0.121 0.000 0.896 210 L HN -0.650 7.304 8.230 -0.242 0.132 0.432 211 V N -2.267 117.519 119.914 -0.214 0.000 2.427 211 V HA -0.436 nan 4.120 nan 0.000 0.248 211 V C 1.957 177.944 176.094 -0.178 0.000 1.051 211 V CA 3.386 65.585 62.300 -0.168 0.000 1.048 211 V CB -1.445 30.281 31.823 -0.161 0.000 0.666 211 V HN -0.285 7.673 8.190 -0.248 0.084 0.456 212 A N -1.340 121.271 122.820 -0.349 0.000 1.898 212 A HA -0.264 nan 4.320 nan 0.000 0.216 212 A C 2.223 179.798 177.584 -0.015 0.000 1.181 212 A CA 2.939 54.799 52.037 -0.295 0.000 0.620 212 A CB -0.714 17.779 19.000 -0.845 0.000 0.819 212 A HN -0.006 7.743 8.150 -0.523 0.088 0.442 213 A N -2.175 120.655 122.820 0.018 0.000 2.014 213 A HA -0.224 nan 4.320 nan 0.000 0.218 213 A C 2.044 179.693 177.584 0.110 0.000 1.163 213 A CA 2.486 54.650 52.037 0.212 0.000 0.652 213 A CB -0.484 18.638 19.000 0.204 0.000 0.808 213 A HN 0.118 8.183 8.150 -0.141 0.000 0.449 214 N N -2.177 116.544 118.700 0.035 0.000 2.457 214 N HA -0.168 nan 4.740 nan 0.000 0.180 214 N C 0.981 176.531 175.510 0.067 0.000 1.050 214 N CA 2.226 55.293 53.050 0.028 0.000 0.906 214 N CB 0.400 38.881 38.487 -0.010 0.000 0.968 214 N HN -0.415 7.933 8.380 -0.008 0.027 0.445 215 K N -1.659 118.791 120.400 0.083 0.000 2.446 215 K HA 0.035 nan 4.320 nan 0.000 0.203 215 K C -0.407 176.284 176.600 0.151 0.000 1.027 215 K CA -0.171 56.176 56.287 0.100 0.000 1.166 215 K CB -0.144 32.400 32.500 0.073 0.000 0.869 215 K HN -0.710 7.537 8.250 0.074 0.047 0.504 216 I N 2.143 122.836 120.570 0.205 0.000 2.337 216 I HA -0.011 nan 4.170 nan 0.000 0.291 216 I C -0.549 175.786 176.117 0.363 0.000 1.046 216 I CA -0.115 61.341 61.300 0.260 0.000 1.324 216 I CB 0.470 38.646 38.000 0.292 0.000 1.409 216 I HN -0.804 7.436 8.210 0.191 0.084 0.494 217 G N 5.482 114.394 108.800 0.186 0.000 2.437 217 G HA2 0.182 nan 3.960 nan 0.000 0.319 217 G HA3 0.182 nan 3.960 nan 0.000 0.319 217 G C -1.864 172.832 174.900 -0.339 0.000 1.158 217 G CA -1.484 43.624 45.100 0.015 0.000 0.899 217 G HN 0.066 8.430 8.290 0.124 0.000 0.502 218 R N 0.908 120.782 120.500 -1.044 0.000 2.446 218 R HA -0.202 nan 4.340 nan 0.000 0.325 218 R C 0.680 176.608 176.300 -0.619 0.000 0.997 218 R CA 0.618 55.872 56.100 -1.411 0.000 1.010 218 R CB -0.521 28.865 30.300 -1.523 0.000 0.946 218 R HN 0.051 7.682 8.270 -1.064 0.000 0.422 219 Q N 7.895 127.429 119.800 -0.443 0.000 2.124 219 Q HA -0.265 nan 4.340 nan 0.000 0.202 219 Q C 0.375 176.241 176.000 -0.224 0.000 0.977 219 Q CA 0.429 56.085 55.803 -0.245 0.000 0.850 219 Q CB 0.422 29.063 28.738 -0.162 0.000 0.901 219 Q HN 0.371 8.697 8.270 -0.476 -0.341 0.429 220 G N -0.529 108.111 108.800 -0.267 0.000 2.785 220 G HA2 -0.255 nan 3.960 nan 0.000 0.686 220 G HA3 -0.255 nan 3.960 nan 0.000 0.686 220 G C -2.056 172.747 174.900 -0.161 0.000 1.155 220 G CA -0.721 44.258 45.100 -0.201 0.000 0.760 220 G HN -0.504 7.581 8.290 -0.342 0.000 0.624 221 G N -1.376 107.335 108.800 -0.149 0.000 2.658 221 G HA2 0.393 nan 3.960 nan 0.000 0.301 221 G HA3 0.393 nan 3.960 nan 0.000 0.301 221 G C -1.232 173.584 174.900 -0.140 0.000 1.481 221 G CA 0.025 45.041 45.100 -0.140 0.000 0.931 221 G HN -0.437 7.764 8.290 -0.148 0.000 0.573 222 L N 0.119 121.262 121.223 -0.133 0.000 2.145 222 L HA 0.077 nan 4.340 nan 0.000 0.201 222 L C 0.523 177.265 176.870 -0.213 0.000 1.075 222 L CA 1.112 55.880 54.840 -0.121 0.000 0.773 222 L CB 0.654 42.668 42.059 -0.075 0.000 0.936 222 L HN 0.846 9.459 8.230 -0.123 -0.457 0.451 223 Q N -3.044 116.544 119.800 -0.354 0.000 2.259 223 Q HA 0.055 nan 4.340 nan 0.000 0.249 223 Q C -0.706 175.024 176.000 -0.450 0.000 0.914 223 Q CA -0.435 54.861 55.803 -0.845 0.000 0.904 223 Q CB 1.359 29.686 28.738 -0.685 0.000 1.213 223 Q HN -0.746 7.544 8.270 -0.244 -0.167 0.428 224 T N 6.710 121.046 114.554 -0.364 0.000 3.053 224 T HA 0.303 nan 4.350 nan 0.000 0.363 224 T C -1.216 173.596 174.700 0.185 0.000 1.239 224 T CA -0.555 61.554 62.100 0.016 0.000 1.071 224 T CB 0.083 69.009 68.868 0.096 0.000 1.089 224 T HN 0.107 7.956 8.240 -0.651 0.000 0.527 225 M N 8.022 127.762 119.600 0.233 0.000 3.396 225 M HA 0.365 nan 4.480 nan 0.000 0.255 225 M C 0.707 177.008 176.300 0.002 0.000 1.398 225 M CA -2.011 53.374 55.300 0.141 0.000 1.554 225 M CB -2.468 30.177 32.600 0.075 0.000 1.070 225 M HN 0.497 8.935 8.290 0.246 0.000 0.587 226 T N 4.632 119.191 114.554 0.007 0.000 2.788 226 T HA -0.284 nan 4.350 nan 0.000 0.268 226 T C 1.023 175.528 174.700 -0.325 0.000 1.044 226 T CA 4.916 66.818 62.100 -0.329 0.000 1.139 226 T CB -0.348 68.511 68.868 -0.015 0.000 0.867 226 T HN -0.288 8.002 8.240 0.153 0.041 0.454 227 A N 1.609 124.313 122.820 -0.193 0.000 1.877 227 A HA -0.166 nan 4.320 nan 0.000 0.216 227 A C 1.896 179.370 177.584 -0.183 0.000 1.186 227 A CA 2.926 54.855 52.037 -0.180 0.000 0.620 227 A CB -0.706 18.173 19.000 -0.201 0.000 0.822 227 A HN 0.048 8.112 8.150 -0.144 0.000 0.443 228 L N -1.018 120.098 121.223 -0.177 0.000 2.046 228 L HA -0.221 nan 4.340 nan 0.000 0.208 228 L C 2.202 178.954 176.870 -0.198 0.000 1.077 228 L CA 2.564 57.320 54.840 -0.141 0.000 0.747 228 L CB -0.547 41.463 42.059 -0.082 0.000 0.896 228 L HN -0.155 7.976 8.230 -0.164 0.000 0.432 229 G N -1.307 107.266 108.800 -0.379 0.000 2.414 229 G HA2 -0.357 nan 3.960 nan 0.000 0.215 229 G HA3 -0.357 nan 3.960 nan 0.000 0.215 229 G C 1.239 175.957 174.900 -0.305 0.000 1.188 229 G CA 2.111 46.940 45.100 -0.452 0.000 0.783 229 G HN -0.109 7.812 8.290 -0.490 0.075 0.537 230 I N 1.767 122.158 120.570 -0.297 0.000 2.208 230 I HA -0.597 nan 4.170 nan 0.000 0.245 230 I C 1.430 177.503 176.117 -0.075 0.000 1.097 230 I CA 4.022 65.235 61.300 -0.145 0.000 1.363 230 I CB -0.196 37.737 38.000 -0.111 0.000 1.051 230 I HN 0.222 8.194 8.210 -0.396 0.000 0.413 231 D N -0.815 119.534 120.400 -0.086 0.000 2.178 231 D HA -0.201 nan 4.640 nan 0.000 0.202 231 D C 2.562 178.848 176.300 -0.022 0.000 0.974 231 D CA 3.526 57.502 54.000 -0.039 0.000 0.841 231 D CB 0.037 40.809 40.800 -0.047 0.000 0.953 231 D HN -0.167 8.128 8.370 -0.126 0.000 0.478 232 T N 2.318 116.837 114.554 -0.058 0.000 2.857 232 T HA -0.177 nan 4.350 nan 0.000 0.266 232 T C 1.592 176.270 174.700 -0.038 0.000 1.048 232 T CA 4.426 66.498 62.100 -0.046 0.000 1.139 232 T CB -0.322 68.488 68.868 -0.098 0.000 0.874 232 T HN -0.407 7.672 8.240 -0.097 0.103 0.455 233 A N 1.539 124.310 122.820 -0.082 0.000 1.969 233 A HA -0.174 nan 4.320 nan 0.000 0.218 233 A C 1.357 178.920 177.584 -0.036 0.000 1.169 233 A CA 3.187 55.141 52.037 -0.137 0.000 0.635 233 A CB -0.776 18.122 19.000 -0.170 0.000 0.810 233 A HN 0.125 8.132 8.150 -0.100 0.082 0.445 234 R N -3.242 117.334 120.500 0.126 0.000 2.161 234 R HA -0.182 nan 4.340 nan 0.000 0.213 234 R C 1.546 177.974 176.300 0.213 0.000 1.055 234 R CA 2.706 58.988 56.100 0.305 0.000 0.996 234 R CB 0.027 30.435 30.300 0.179 0.000 0.901 234 R HN -0.250 7.947 8.270 0.061 0.110 0.456 235 K N -3.116 117.351 120.400 0.113 0.000 2.166 235 K HA -0.074 nan 4.320 nan 0.000 0.201 235 K C 1.480 178.137 176.600 0.094 0.000 1.052 235 K CA 2.172 58.513 56.287 0.089 0.000 0.969 235 K CB 0.611 33.144 32.500 0.054 0.000 0.761 235 K HN -0.373 7.701 8.250 0.076 0.221 0.459 236 E N -2.473 117.785 120.200 0.097 0.000 2.280 236 E HA 0.035 nan 4.350 nan 0.000 0.197 236 E C 0.937 177.588 176.600 0.084 0.000 0.913 236 E CA 1.296 57.765 56.400 0.115 0.000 0.995 236 E CB 1.053 30.891 29.700 0.230 0.000 0.991 236 E HN 0.238 8.523 8.360 0.080 0.123 0.484 237 A N -0.268 122.587 122.820 0.059 0.000 1.948 237 A HA -0.163 nan 4.320 nan 0.000 0.220 237 A C 1.732 179.234 177.584 -0.137 0.000 1.177 237 A CA 2.476 54.458 52.037 -0.092 0.000 0.636 237 A CB -0.041 18.782 19.000 -0.296 0.000 0.815 237 A HN -0.618 7.574 8.150 0.070 0.000 0.449 238 F N -1.706 118.279 119.950 0.058 0.000 2.752 238 F HA 0.094 nan 4.527 nan 0.000 0.332 238 F C -1.626 174.192 175.800 0.030 0.000 1.188 238 F CA -2.097 55.928 58.000 0.041 0.000 1.296 238 F CB -1.906 37.114 39.000 0.033 0.000 1.526 238 F HN -0.668 7.608 8.300 -0.011 0.017 0.576 239 T N -4.639 110.020 114.554 0.175 0.000 2.900 239 T HA 0.363 nan 4.350 nan 0.000 0.295 239 T C 0.581 175.329 174.700 0.080 0.000 1.044 239 T CA -2.015 60.149 62.100 0.108 0.000 0.995 239 T CB 3.327 72.234 68.868 0.065 0.000 1.072 239 T HN -0.694 7.559 8.240 0.133 0.066 0.473 240 E N 3.310 123.547 120.200 0.062 0.000 2.273 240 E HA -0.389 nan 4.350 nan 0.000 0.198 240 E C 1.602 178.220 176.600 0.031 0.000 1.002 240 E CA 3.100 59.528 56.400 0.047 0.000 0.828 240 E CB -0.556 29.165 29.700 0.035 0.000 0.747 240 E HN 0.647 9.043 8.360 0.059 0.000 0.491 241 A N -0.013 122.820 122.820 0.021 0.000 1.968 241 A HA -0.089 nan 4.320 nan 0.000 0.217 241 A C 0.692 178.269 177.584 -0.012 0.000 1.169 241 A CA 2.044 54.082 52.037 0.000 0.000 0.638 241 A CB -0.388 18.607 19.000 -0.008 0.000 0.812 241 A HN 0.142 8.263 8.150 0.027 0.045 0.446 242 R N -3.687 116.809 120.500 -0.007 0.000 2.388 242 R HA 0.134 nan 4.340 nan 0.000 0.247 242 R C -0.374 175.934 176.300 0.013 0.000 0.931 242 R CA -0.836 55.249 56.100 -0.025 0.000 1.082 242 R CB -0.023 30.244 30.300 -0.055 0.000 1.135 242 R HN -0.447 7.706 8.270 0.013 0.125 0.525 243 G N -2.711 106.109 108.800 0.034 0.000 2.307 243 G HA2 -0.340 nan 3.960 nan 0.000 0.210 243 G HA3 -0.340 nan 3.960 nan 0.000 0.210 243 G C -0.698 174.255 174.900 0.088 0.000 1.005 243 G CA -0.448 44.685 45.100 0.055 0.000 0.634 243 G HN -0.814 7.298 8.290 0.029 0.196 0.496 244 A N 2.768 125.662 122.820 0.124 0.000 2.598 244 A HA -0.227 nan 4.320 nan 0.000 0.239 244 A C -0.485 177.160 177.584 0.102 0.000 1.032 244 A CA 1.048 53.183 52.037 0.162 0.000 0.760 244 A CB 0.358 19.484 19.000 0.210 0.000 0.946 244 A HN -0.430 7.792 8.150 0.120 0.000 0.512 245 R N 3.248 123.804 120.500 0.094 0.000 2.368 245 R HA 0.111 nan 4.340 nan 0.000 0.302 245 R C 0.245 176.572 176.300 0.045 0.000 1.002 245 R CA -1.518 54.620 56.100 0.063 0.000 0.929 245 R CB 1.480 31.818 30.300 0.064 0.000 1.073 245 R HN 0.655 9.471 8.270 0.113 -0.478 0.464 246 R N 4.541 125.061 120.500 0.034 0.000 2.561 246 R HA -0.287 nan 4.340 nan 0.000 0.347 246 R C 0.767 177.077 176.300 0.016 0.000 0.916 246 R CA 2.040 58.153 56.100 0.022 0.000 1.063 246 R CB -1.077 29.234 30.300 0.019 0.000 0.916 246 R HN 0.809 9.100 8.270 0.035 0.000 0.410 247 G N 1.777 110.580 108.800 0.005 0.000 2.143 247 G HA2 -0.430 nan 3.960 nan 0.000 0.248 247 G HA3 -0.430 nan 3.960 nan 0.000 0.248 247 G C -0.930 173.973 174.900 0.005 0.000 0.991 247 G CA -0.099 45.001 45.100 0.000 0.000 0.689 247 G HN 0.406 8.696 8.290 0.000 0.000 0.522 248 V N -0.295 119.625 119.914 0.010 0.000 2.509 248 V HA -0.006 nan 4.120 nan 0.000 0.284 248 V C 0.358 176.451 176.094 -0.002 0.000 1.047 248 V CA -0.709 61.605 62.300 0.023 0.000 0.952 248 V CB 1.298 33.149 31.823 0.048 0.000 0.988 248 V HN -0.418 7.736 8.190 0.011 0.042 0.469 249 K N 7.844 128.249 120.400 0.009 0.000 2.472 249 K HA -0.139 nan 4.320 nan 0.000 0.280 249 K C -1.318 175.260 176.600 -0.038 0.000 1.028 249 K CA 0.545 56.823 56.287 -0.014 0.000 1.045 249 K CB 0.457 32.969 32.500 0.020 0.000 0.902 249 K HN 0.219 8.486 8.250 0.029 0.000 0.478 250 K N 5.122 125.437 120.400 -0.143 0.000 2.227 250 K HA 0.560 nan 4.320 nan 0.000 0.280 250 K C -1.616 174.916 176.600 -0.113 0.000 1.041 250 K CA -0.072 56.045 56.287 -0.283 0.000 0.905 250 K CB 1.119 33.128 32.500 -0.817 0.000 1.068 250 K HN 0.209 8.365 8.250 -0.157 0.000 0.470 251 V N 4.083 124.049 119.914 0.088 0.000 2.735 251 V HA 0.710 nan 4.120 nan 0.000 0.310 251 V C -1.685 174.604 176.094 0.326 0.000 1.061 251 V CA -1.404 61.010 62.300 0.191 0.000 0.913 251 V CB 3.538 35.472 31.823 0.186 0.000 1.005 251 V HN 0.832 9.126 8.190 0.174 0.000 0.428 252 M N 5.309 125.092 119.600 0.305 0.000 2.393 252 M HA 0.747 nan 4.480 nan 0.000 0.316 252 M C -2.212 174.262 176.300 0.290 0.000 1.087 252 M CA -1.066 54.407 55.300 0.289 0.000 0.937 252 M CB 4.405 37.158 32.600 0.255 0.000 1.668 252 M HN 0.997 9.336 8.290 0.266 0.111 0.438 253 V N 5.935 125.985 119.914 0.227 0.000 2.325 253 V HA 0.596 nan 4.120 nan 0.000 0.280 253 V C -1.323 174.892 176.094 0.202 0.000 1.016 253 V CA -0.981 61.465 62.300 0.242 0.000 0.818 253 V CB 0.475 32.391 31.823 0.155 0.000 1.019 253 V HN 0.785 9.079 8.190 0.174 0.000 0.434 254 I N 8.659 129.360 120.570 0.218 0.000 2.353 254 I HA 0.491 nan 4.170 nan 0.000 0.293 254 I C -1.568 174.677 176.117 0.215 0.000 0.992 254 I CA -0.604 60.818 61.300 0.204 0.000 1.268 254 I CB 1.526 39.629 38.000 0.172 0.000 1.387 254 I HN 0.338 8.696 8.210 0.247 0.000 0.478 255 V N 7.483 127.524 119.914 0.212 0.000 2.444 255 V HA 0.693 nan 4.120 nan 0.000 0.294 255 V C -1.944 174.255 176.094 0.175 0.000 1.022 255 V CA -1.316 61.073 62.300 0.148 0.000 0.850 255 V CB 1.581 33.462 31.823 0.096 0.000 0.992 255 V HN 0.402 8.738 8.190 0.243 0.000 0.426 256 T N 6.889 121.553 114.554 0.183 0.000 2.853 256 T HA 0.609 nan 4.350 nan 0.000 0.311 256 T C -2.090 172.769 174.700 0.265 0.000 1.307 256 T CA -0.927 61.304 62.100 0.218 0.000 1.019 256 T CB 2.977 72.031 68.868 0.311 0.000 1.264 256 T HN 0.439 8.778 8.240 0.165 0.000 0.497 257 D N 3.111 123.624 120.400 0.188 0.000 2.479 257 D HA 0.406 nan 4.640 nan 0.000 0.218 257 D C -0.826 175.307 176.300 -0.277 0.000 1.177 257 D CA -1.438 52.654 54.000 0.152 0.000 0.830 257 D CB 1.460 42.337 40.800 0.129 0.000 1.014 257 D HN -0.316 8.361 8.370 0.122 -0.234 0.503 258 G N -2.379 106.204 108.800 -0.360 0.000 2.608 258 G HA2 0.186 nan 3.960 nan 0.000 0.291 258 G HA3 0.186 nan 3.960 nan 0.000 0.291 258 G C -1.991 172.762 174.900 -0.244 0.000 1.425 258 G CA 0.189 44.886 45.100 -0.670 0.000 0.787 258 G HN -0.872 7.429 8.290 0.019 0.000 0.484 259 E N -0.433 119.710 120.200 -0.095 0.000 2.398 259 E HA -0.030 nan 4.350 nan 0.000 0.263 259 E C -0.184 176.528 176.600 0.188 0.000 1.046 259 E CA 0.471 56.967 56.400 0.161 0.000 0.908 259 E CB 1.190 31.003 29.700 0.188 0.000 0.963 259 E HN -0.195 8.116 8.360 -0.081 0.000 0.431 260 S N 1.397 117.208 115.700 0.185 0.000 2.565 260 S HA 0.167 nan 4.470 nan 0.000 0.274 260 S C 1.110 175.833 174.600 0.204 0.000 1.309 260 S CA -0.318 57.998 58.200 0.193 0.000 1.043 260 S CB 0.749 64.019 63.200 0.117 0.000 0.939 260 S HN -0.032 8.835 8.310 0.171 -0.454 0.504 261 H N 5.326 124.445 119.070 0.081 0.000 2.389 261 H HA -0.193 nan 4.556 nan 0.000 0.299 261 H C 0.995 176.380 175.328 0.096 0.000 1.081 261 H CA 3.619 59.728 56.048 0.102 0.000 1.345 261 H CB 0.125 29.942 29.762 0.092 0.000 1.393 261 H HN 0.901 9.303 8.280 0.402 0.119 0.520 262 D N -3.047 117.395 120.400 0.071 0.000 2.323 262 D HA 0.026 nan 4.640 nan 0.000 0.239 262 D C 0.434 176.407 176.300 -0.546 0.000 1.129 262 D CA 0.480 54.277 54.000 -0.338 0.000 0.865 262 D CB 0.068 40.718 40.800 -0.250 0.000 0.913 262 D HN -0.536 7.903 8.370 0.126 0.006 0.517 263 N N 0.165 118.766 118.700 -0.165 0.000 2.184 263 N HA -0.509 nan 4.740 nan 0.000 0.188 263 N C 1.609 177.055 175.510 -0.108 0.000 0.923 263 N CA 3.740 56.767 53.050 -0.038 0.000 0.897 263 N CB -0.021 38.549 38.487 0.139 0.000 1.060 263 N HN -0.302 7.846 8.380 0.007 0.236 0.763 264 Y N -3.930 116.385 120.300 0.025 0.000 2.139 264 Y HA -0.350 nan 4.550 nan 0.000 0.282 264 Y C 1.401 177.306 175.900 0.010 0.000 1.179 264 Y CA 2.006 60.115 58.100 0.015 0.000 1.161 264 Y CB -1.085 37.383 38.460 0.013 0.000 0.970 264 Y HN 0.075 8.538 8.280 0.306 0.000 0.511 265 R N -0.511 119.825 120.500 -0.273 0.000 2.423 265 R HA 0.018 nan 4.340 nan 0.000 0.248 265 R C 1.129 177.366 176.300 -0.104 0.000 1.019 265 R CA 0.101 56.139 56.100 -0.104 0.000 1.119 265 R CB -1.119 29.120 30.300 -0.101 0.000 1.176 265 R HN -0.748 7.020 8.270 -0.837 0.000 0.526 266 L N 1.666 122.830 121.223 -0.099 0.000 2.044 266 L HA -0.234 nan 4.340 nan 0.000 0.205 266 L C 1.023 177.867 176.870 -0.044 0.000 1.075 266 L CA 2.518 57.315 54.840 -0.073 0.000 0.747 266 L CB -0.405 41.620 42.059 -0.057 0.000 0.903 266 L HN -0.326 7.718 8.230 -0.098 0.127 0.435 267 K N -1.800 118.585 120.400 -0.025 0.000 2.074 267 K HA -0.457 nan 4.320 nan 0.000 0.209 267 K C 2.526 179.114 176.600 -0.020 0.000 1.048 267 K CA 3.570 59.846 56.287 -0.019 0.000 0.926 267 K CB -0.789 31.709 32.500 -0.005 0.000 0.713 267 K HN -0.339 7.901 8.250 -0.016 0.000 0.444 268 Q N -1.479 118.312 119.800 -0.014 0.000 2.083 268 Q HA -0.142 nan 4.340 nan 0.000 0.198 268 Q C 2.446 178.434 176.000 -0.020 0.000 0.969 268 Q CA 2.718 58.514 55.803 -0.012 0.000 0.838 268 Q CB -0.441 28.296 28.738 -0.001 0.000 0.900 268 Q HN -0.125 8.130 8.270 -0.011 0.008 0.436 269 V N 1.310 121.205 119.914 -0.032 0.000 2.358 269 V HA -0.369 nan 4.120 nan 0.000 0.246 269 V C 2.302 178.378 176.094 -0.030 0.000 1.047 269 V CA 4.325 66.605 62.300 -0.035 0.000 1.035 269 V CB -0.693 31.097 31.823 -0.056 0.000 0.658 269 V HN -0.354 7.738 8.190 -0.039 0.075 0.452 270 I N -1.102 119.447 120.570 -0.036 0.000 2.202 270 I HA -0.453 nan 4.170 nan 0.000 0.242 270 I C 1.892 177.986 176.117 -0.039 0.000 1.091 270 I CA 3.203 64.479 61.300 -0.039 0.000 1.368 270 I CB -1.454 36.517 38.000 -0.047 0.000 1.058 270 I HN 0.642 8.716 8.210 -0.039 0.112 0.410 271 Q N 0.056 119.835 119.800 -0.035 0.000 2.226 271 Q HA -0.345 nan 4.340 nan 0.000 0.204 271 Q C 2.422 178.405 176.000 -0.029 0.000 0.975 271 Q CA 2.942 58.725 55.803 -0.034 0.000 0.866 271 Q CB -0.595 28.128 28.738 -0.027 0.000 0.915 271 Q HN -0.222 8.028 8.270 -0.032 0.000 0.440 272 D N -0.114 120.272 120.400 -0.022 0.000 2.123 272 D HA -0.123 nan 4.640 nan 0.000 0.200 272 D C 2.710 178.997 176.300 -0.022 0.000 0.976 272 D CA 3.628 57.618 54.000 -0.017 0.000 0.831 272 D CB 0.093 40.888 40.800 -0.008 0.000 0.974 272 D HN -0.189 8.054 8.370 -0.022 0.114 0.469 273 C N 0.524 119.810 119.300 -0.023 0.000 2.413 273 C HA -0.263 nan 4.460 nan 0.000 0.276 273 C C 1.595 176.555 174.990 -0.049 0.000 1.236 273 C CA 3.158 62.161 59.018 -0.025 0.000 1.735 273 C CB -1.178 26.553 27.740 -0.014 0.000 2.031 273 C HN -0.035 8.028 8.230 -0.024 0.152 0.474 274 E N -1.160 119.007 120.200 -0.055 0.000 2.265 274 E HA -0.338 nan 4.350 nan 0.000 0.196 274 E C 2.152 178.718 176.600 -0.055 0.000 0.996 274 E CA 2.904 59.265 56.400 -0.066 0.000 0.832 274 E CB -0.397 29.262 29.700 -0.067 0.000 0.756 274 E HN 0.137 8.458 8.360 -0.049 0.010 0.491 275 D N -0.110 120.263 120.400 -0.044 0.000 2.213 275 D HA -0.029 nan 4.640 nan 0.000 0.205 275 D C 1.310 177.584 176.300 -0.042 0.000 0.961 275 D CA 2.446 56.423 54.000 -0.037 0.000 0.853 275 D CB 0.751 41.534 40.800 -0.027 0.000 0.967 275 D HN 0.037 8.199 8.370 -0.040 0.183 0.496 276 E N -2.273 117.897 120.200 -0.050 0.000 2.368 276 E HA 0.166 nan 4.350 nan 0.000 0.188 276 E C -1.260 175.283 176.600 -0.095 0.000 1.061 276 E CA -0.531 55.830 56.400 -0.065 0.000 0.933 276 E CB -0.345 29.318 29.700 -0.062 0.000 1.091 276 E HN -0.568 7.654 8.360 -0.046 0.110 0.458 277 N N -2.451 116.201 118.700 -0.080 0.000 2.669 277 N HA -0.353 nan 4.740 nan 0.000 0.266 277 N C -1.238 174.203 175.510 -0.115 0.000 1.024 277 N CA 1.351 54.350 53.050 -0.085 0.000 0.766 277 N CB -0.962 37.483 38.487 -0.069 0.000 0.898 277 N HN -0.548 7.570 8.380 -0.065 0.223 0.548 278 I N 0.275 120.775 120.570 -0.116 0.000 2.390 278 I HA -0.006 nan 4.170 nan 0.000 0.283 278 I C -1.504 174.565 176.117 -0.081 0.000 1.016 278 I CA -1.121 60.101 61.300 -0.130 0.000 1.151 278 I CB 1.100 39.016 38.000 -0.141 0.000 1.293 278 I HN -0.500 7.651 8.210 -0.098 0.000 0.458 279 Q N 7.043 126.809 119.800 -0.057 0.000 2.300 279 Q HA -0.148 nan 4.340 nan 0.000 0.280 279 Q C -1.227 174.754 176.000 -0.031 0.000 1.033 279 Q CA 1.028 56.787 55.803 -0.073 0.000 0.903 279 Q CB 0.483 29.242 28.738 0.035 0.000 1.195 279 Q HN -0.037 8.204 8.270 -0.048 0.000 0.386 280 R N 2.352 122.746 120.500 -0.178 0.000 2.534 280 R HA 0.756 nan 4.340 nan 0.000 0.301 280 R C -0.861 175.354 176.300 -0.142 0.000 0.961 280 R CA -1.410 54.657 56.100 -0.054 0.000 0.871 280 R CB 2.959 33.234 30.300 -0.042 0.000 1.170 280 R HN 0.296 8.353 8.270 -0.354 0.000 0.446 281 F N 5.129 125.191 119.950 0.186 0.000 2.402 281 F HA 0.360 nan 4.527 nan 0.000 0.355 281 F C -1.494 174.459 175.800 0.254 0.000 1.123 281 F CA -1.177 56.990 58.000 0.278 0.000 1.021 281 F CB 2.188 41.363 39.000 0.292 0.000 1.160 281 F HN 1.166 9.606 8.300 0.424 0.114 0.451 282 S N 3.593 119.540 115.700 0.411 0.000 2.456 282 S HA 0.667 nan 4.470 nan 0.000 0.316 282 S C -1.037 173.775 174.600 0.354 0.000 1.089 282 S CA -1.128 57.283 58.200 0.352 0.000 1.101 282 S CB 1.016 64.395 63.200 0.299 0.000 0.995 282 S HN 0.222 8.768 8.310 0.392 0.000 0.468 283 I N 3.907 124.622 120.570 0.241 0.000 2.355 283 I HA 0.517 nan 4.170 nan 0.000 0.288 283 I C -1.931 174.218 176.117 0.053 0.000 0.999 283 I CA -1.210 60.147 61.300 0.096 0.000 1.163 283 I CB 1.100 39.093 38.000 -0.013 0.000 1.316 283 I HN 0.722 9.070 8.210 0.231 0.000 0.454 284 A N 8.069 130.870 122.820 -0.031 0.000 2.249 284 A HA 0.726 nan 4.320 nan 0.000 0.314 284 A C -1.709 175.878 177.584 0.005 0.000 1.290 284 A CA -2.015 50.018 52.037 -0.007 0.000 0.893 284 A CB 1.138 20.014 19.000 -0.206 0.000 1.165 284 A HN 1.033 9.068 8.150 -0.191 0.000 0.530 285 I N 4.736 125.398 120.570 0.152 0.000 2.312 285 I HA 0.069 nan 4.170 nan 0.000 0.291 285 I C -0.065 176.228 176.117 0.293 0.000 1.031 285 I CA 0.510 61.887 61.300 0.128 0.000 1.293 285 I CB 0.293 38.337 38.000 0.074 0.000 1.403 285 I HN 0.496 8.848 8.210 0.237 0.000 0.484 286 L N 6.966 128.326 121.223 0.227 0.000 2.611 286 L HA 0.134 nan 4.340 nan 0.000 0.229 286 L C 1.257 178.276 176.870 0.248 0.000 1.137 286 L CA -0.049 54.977 54.840 0.310 0.000 0.901 286 L CB -0.368 41.813 42.059 0.204 0.000 1.098 286 L HN 0.909 9.214 8.230 0.125 0.000 0.456 287 G N 0.986 109.905 108.800 0.198 0.000 2.739 287 G HA2 -0.559 nan 3.960 nan 0.000 0.216 287 G HA3 -0.559 nan 3.960 nan 0.000 0.216 287 G C 0.581 175.599 174.900 0.198 0.000 1.298 287 G CA 2.683 47.886 45.100 0.171 0.000 0.804 287 G HN 0.139 8.454 8.290 0.176 0.080 0.623 288 H N 3.344 122.516 119.070 0.169 0.000 2.357 288 H HA -0.362 nan 4.556 nan 0.000 0.296 288 H C 2.055 177.480 175.328 0.162 0.000 1.108 288 H CA 3.879 60.015 56.048 0.146 0.000 1.273 288 H CB 0.066 29.906 29.762 0.131 0.000 1.367 288 H HN 0.051 8.533 8.280 0.337 0.000 0.498 289 Y N -2.942 117.375 120.300 0.029 0.000 2.181 289 Y HA -0.374 nan 4.550 nan 0.000 0.288 289 Y C 2.086 177.977 175.900 -0.016 0.000 1.146 289 Y CA 3.686 61.785 58.100 -0.002 0.000 1.164 289 Y CB -0.501 38.001 38.460 0.071 0.000 0.982 289 Y HN 0.165 8.777 8.280 0.566 0.007 0.515 290 N N -1.147 117.665 118.700 0.187 0.000 2.216 290 N HA -0.182 nan 4.740 nan 0.000 0.183 290 N C 3.029 178.553 175.510 0.023 0.000 1.017 290 N CA 2.818 55.930 53.050 0.103 0.000 0.861 290 N CB -0.501 38.049 38.487 0.104 0.000 0.986 290 N HN 0.118 8.639 8.380 0.234 0.000 0.428 291 R N -0.078 120.413 120.500 -0.015 0.000 2.096 291 R HA -0.161 nan 4.340 nan 0.000 0.235 291 R C 1.834 178.062 176.300 -0.120 0.000 1.127 291 R CA 2.745 58.807 56.100 -0.062 0.000 0.968 291 R CB -0.215 30.042 30.300 -0.072 0.000 0.861 291 R HN 0.411 8.687 8.270 0.010 0.000 0.440 292 G N -4.455 104.223 108.800 -0.202 0.000 2.985 292 G HA2 0.041 nan 3.960 nan 0.000 0.209 292 G HA3 0.041 nan 3.960 nan 0.000 0.209 292 G C -0.775 174.057 174.900 -0.114 0.000 1.165 292 G CA -0.649 44.327 45.100 -0.208 0.000 0.776 292 G HN -0.284 7.766 8.290 -0.230 0.102 0.541 293 N N -1.386 117.280 118.700 -0.057 0.000 2.758 293 N HA -0.387 nan 4.740 nan 0.000 0.248 293 N C -0.810 174.695 175.510 -0.008 0.000 1.076 293 N CA 1.089 54.129 53.050 -0.017 0.000 0.696 293 N CB -1.805 36.669 38.487 -0.022 0.000 0.979 293 N HN -0.370 7.782 8.380 -0.047 0.199 0.550 294 L N -3.370 117.857 121.223 0.006 0.000 2.330 294 L HA 0.328 nan 4.340 nan 0.000 0.271 294 L C 0.341 177.309 176.870 0.163 0.000 1.013 294 L CA -0.920 53.937 54.840 0.030 0.000 0.816 294 L CB 2.359 44.346 42.059 -0.121 0.000 1.287 294 L HN 0.042 8.281 8.230 0.014 0.000 0.435 295 S N 1.184 116.983 115.700 0.165 0.000 2.572 295 S HA 0.002 nan 4.470 nan 0.000 0.279 295 S C -0.348 174.448 174.600 0.326 0.000 1.341 295 S CA 0.896 59.212 58.200 0.194 0.000 1.043 295 S CB 0.654 63.938 63.200 0.140 0.000 0.887 295 S HN -0.058 8.320 8.310 0.114 0.000 0.516 296 T N -0.445 114.267 114.554 0.264 0.000 3.043 296 T HA 0.134 nan 4.350 nan 0.000 0.272 296 T C 1.051 175.854 174.700 0.172 0.000 0.990 296 T CA -0.254 62.022 62.100 0.293 0.000 0.897 296 T CB 0.439 69.467 68.868 0.267 0.000 1.111 296 T HN 0.067 8.421 8.240 0.191 0.000 0.529 297 E N 2.305 122.585 120.200 0.134 0.000 2.048 297 E HA -0.404 nan 4.350 nan 0.000 0.202 297 E C 2.170 178.805 176.600 0.058 0.000 1.021 297 E CA 3.436 59.881 56.400 0.074 0.000 0.825 297 E CB -1.207 28.533 29.700 0.067 0.000 0.756 297 E HN 0.652 9.036 8.360 0.149 0.066 0.454 298 K N -0.675 119.787 120.400 0.103 0.000 2.167 298 K HA -0.139 nan 4.320 nan 0.000 0.203 298 K C 1.712 178.386 176.600 0.124 0.000 1.052 298 K CA 1.967 58.310 56.287 0.093 0.000 0.956 298 K CB -0.356 32.212 32.500 0.113 0.000 0.735 298 K HN -0.313 8.018 8.250 0.135 0.000 0.451 299 F N 0.519 120.459 119.950 -0.016 0.000 2.134 299 F HA -0.267 nan 4.527 nan 0.000 0.299 299 F C 1.377 177.140 175.800 -0.062 0.000 1.097 299 F CA 2.191 60.140 58.000 -0.085 0.000 1.264 299 F CB -0.228 38.588 39.000 -0.306 0.000 1.001 299 F HN -0.505 7.887 8.300 0.279 0.076 0.479 300 V N -0.437 119.279 119.914 -0.330 0.000 2.515 300 V HA -0.443 nan 4.120 nan 0.000 0.250 300 V C 1.375 177.247 176.094 -0.370 0.000 1.058 300 V CA 4.019 66.089 62.300 -0.383 0.000 1.064 300 V CB -0.665 31.058 31.823 -0.167 0.000 0.675 300 V HN 0.500 8.615 8.190 -0.125 0.000 0.461 301 E N -0.472 119.594 120.200 -0.224 0.000 2.072 301 E HA -0.395 nan 4.350 nan 0.000 0.191 301 E C 1.678 178.159 176.600 -0.198 0.000 0.985 301 E CA 3.671 59.940 56.400 -0.218 0.000 0.801 301 E CB -0.224 29.410 29.700 -0.110 0.000 0.750 301 E HN -0.562 7.717 8.360 -0.133 0.000 0.452 302 E N -0.280 119.857 120.200 -0.106 0.000 2.106 302 E HA -0.218 nan 4.350 nan 0.000 0.192 302 E C 1.868 178.420 176.600 -0.080 0.000 0.984 302 E CA 2.904 59.273 56.400 -0.051 0.000 0.806 302 E CB -0.119 29.610 29.700 0.048 0.000 0.750 302 E HN -0.407 7.915 8.360 -0.063 0.000 0.458 303 I N -1.447 119.048 120.570 -0.126 0.000 2.286 303 I HA -0.189 nan 4.170 nan 0.000 0.245 303 I C 2.181 178.166 176.117 -0.220 0.000 1.104 303 I CA 0.765 62.026 61.300 -0.065 0.000 1.397 303 I CB -0.583 37.436 38.000 0.031 0.000 1.072 303 I HN -0.509 7.597 8.210 -0.174 0.000 0.417 304 K N 1.361 121.344 120.400 -0.695 0.000 2.044 304 K HA -0.382 nan 4.320 nan 0.000 0.210 304 K C 2.391 178.769 176.600 -0.371 0.000 1.049 304 K CA 3.914 59.626 56.287 -0.957 0.000 0.927 304 K CB -0.187 31.705 32.500 -1.014 0.000 0.713 304 K HN 0.286 8.002 8.250 -0.708 0.109 0.443 305 S N -1.977 113.564 115.700 -0.265 0.000 2.571 305 S HA -0.210 nan 4.470 nan 0.000 0.245 305 S C 1.208 175.745 174.600 -0.106 0.000 0.976 305 S CA 2.501 60.608 58.200 -0.155 0.000 0.954 305 S CB -0.422 62.708 63.200 -0.116 0.000 0.756 305 S HN -0.237 7.901 8.310 -0.291 -0.003 0.535 306 I N -0.944 119.575 120.570 -0.084 0.000 3.526 306 I HA -0.024 nan 4.170 nan 0.000 0.294 306 I C -0.945 175.137 176.117 -0.058 0.000 1.229 306 I CA 0.405 61.678 61.300 -0.045 0.000 1.408 306 I CB 1.205 39.209 38.000 0.007 0.000 1.127 306 I HN -0.605 7.343 8.210 -0.096 0.203 0.439 307 A N -0.896 121.890 122.820 -0.056 0.000 2.462 307 A HA -0.021 nan 4.320 nan 0.000 0.243 307 A C -0.203 177.226 177.584 -0.258 0.000 1.076 307 A CA -0.096 51.880 52.037 -0.101 0.000 0.773 307 A CB 0.101 19.111 19.000 0.016 0.000 1.010 307 A HN -0.611 7.407 8.150 -0.051 0.102 0.493 308 S N 3.187 118.592 115.700 -0.492 0.000 2.584 308 S HA -0.111 nan 4.470 nan 0.000 0.270 308 S C -0.934 173.292 174.600 -0.623 0.000 1.346 308 S CA 0.818 58.665 58.200 -0.590 0.000 1.018 308 S CB 0.915 63.652 63.200 -0.773 0.000 0.899 308 S HN 0.137 8.010 8.310 -0.546 0.109 0.542 309 E N 1.066 121.054 120.200 -0.352 0.000 2.354 309 E HA 0.187 nan 4.350 nan 0.000 0.269 309 E C -1.291 175.260 176.600 -0.083 0.000 1.036 309 E CA -1.789 54.505 56.400 -0.176 0.000 0.876 309 E CB 0.226 29.863 29.700 -0.106 0.000 1.009 309 E HN 0.237 8.424 8.360 -0.288 0.000 0.416 310 P HA 0.121 nan 4.420 nan 0.000 0.281 310 P C 0.231 177.590 177.300 0.097 0.000 1.252 310 P CA -0.442 62.689 63.100 0.051 0.000 0.778 310 P CB 0.732 32.462 31.700 0.050 0.000 0.895 311 T N 4.124 118.683 114.554 0.009 0.000 2.803 311 T HA -0.316 nan 4.350 nan 0.000 0.269 311 T C 1.539 176.278 174.700 0.065 0.000 1.052 311 T CA 3.365 65.471 62.100 0.009 0.000 1.136 311 T CB -0.413 68.412 68.868 -0.072 0.000 0.864 311 T HN 0.384 8.608 8.240 -0.026 0.000 0.467 312 E N -1.653 118.567 120.200 0.034 0.000 2.347 312 E HA -0.162 nan 4.350 nan 0.000 0.196 312 E C 1.587 178.154 176.600 -0.055 0.000 1.008 312 E CA 2.212 58.619 56.400 0.012 0.000 0.852 312 E CB -1.070 28.628 29.700 -0.004 0.000 0.783 312 E HN 0.481 8.828 8.360 0.019 0.024 0.505 313 K N -0.912 119.470 120.400 -0.031 0.000 2.202 313 K HA -0.123 nan 4.320 nan 0.000 0.201 313 K C 2.065 178.508 176.600 -0.261 0.000 1.051 313 K CA 2.138 58.333 56.287 -0.154 0.000 0.977 313 K CB 0.726 33.110 32.500 -0.192 0.000 0.792 313 K HN -0.174 7.933 8.250 0.053 0.175 0.469 314 H N -3.944 115.031 119.070 -0.158 0.000 2.648 314 H HA 0.135 nan 4.556 nan 0.000 0.265 314 H C -0.381 174.947 175.328 -0.000 0.000 0.961 314 H CA 0.104 56.059 56.048 -0.156 0.000 1.185 314 H CB 1.755 31.157 29.762 -0.599 0.000 1.449 314 H HN -0.720 7.691 8.280 0.217 0.000 0.523 315 F N 1.901 121.772 119.950 -0.131 0.000 2.394 315 F HA 0.136 nan 4.527 nan 0.000 0.340 315 F C -2.523 173.079 175.800 -0.331 0.000 1.105 315 F CA -0.935 57.000 58.000 -0.109 0.000 1.124 315 F CB 1.191 40.133 39.000 -0.097 0.000 1.145 315 F HN -0.674 7.691 8.300 0.108 0.000 0.505 316 F N 6.142 125.606 119.950 -0.810 0.000 2.477 316 F HA 0.221 nan 4.527 nan 0.000 0.335 316 F C -1.943 173.224 175.800 -1.055 0.000 1.130 316 F CA -1.346 56.232 58.000 -0.704 0.000 0.948 316 F CB 3.169 41.996 39.000 -0.288 0.000 1.154 316 F HN 0.659 8.669 8.300 -0.483 0.000 0.439 317 N N 4.507 122.787 118.700 -0.699 0.000 2.527 317 N HA 0.288 nan 4.740 nan 0.000 0.236 317 N C -1.015 174.391 175.510 -0.172 0.000 0.999 317 N CA -0.801 51.979 53.050 -0.449 0.000 0.935 317 N CB 0.418 38.770 38.487 -0.225 0.000 1.132 317 N HN 0.260 8.331 8.380 -0.515 0.000 0.511 318 V N 7.078 126.913 119.914 -0.132 0.000 2.407 318 V HA 0.228 nan 4.120 nan 0.000 0.278 318 V C 0.380 176.459 176.094 -0.026 0.000 1.037 318 V CA -1.407 60.847 62.300 -0.076 0.000 0.900 318 V CB 0.961 32.713 31.823 -0.119 0.000 0.983 318 V HN 0.669 8.764 8.190 -0.160 0.000 0.459 319 S N 5.579 121.273 115.700 -0.009 0.000 2.359 319 S HA -0.274 nan 4.470 nan 0.000 0.223 319 S C -0.757 173.867 174.600 0.040 0.000 1.039 319 S CA 3.326 61.539 58.200 0.022 0.000 1.042 319 S CB 0.199 63.408 63.200 0.016 0.000 0.915 319 S HN 0.795 9.094 8.310 -0.019 0.000 0.439 320 D N -6.235 114.176 120.400 0.017 0.000 2.677 320 D HA 0.167 nan 4.640 nan 0.000 0.298 320 D C -0.684 175.609 176.300 -0.012 0.000 1.250 320 D CA -0.998 53.020 54.000 0.030 0.000 0.888 320 D CB 0.715 41.541 40.800 0.044 0.000 1.397 320 D HN -0.783 7.583 8.370 -0.007 0.000 0.461 321 E N -1.771 118.429 120.200 -0.000 0.000 2.085 321 E HA -0.226 nan 4.350 nan 0.000 0.194 321 E C 1.813 178.371 176.600 -0.070 0.000 0.994 321 E CA 3.060 59.431 56.400 -0.049 0.000 0.801 321 E CB -0.170 29.518 29.700 -0.021 0.000 0.743 321 E HN 0.400 8.784 8.360 0.040 0.000 0.453 322 L N -2.083 119.118 121.223 -0.037 0.000 2.083 322 L HA -0.244 nan 4.340 nan 0.000 0.209 322 L C 1.203 178.048 176.870 -0.040 0.000 1.083 322 L CA 2.257 57.075 54.840 -0.036 0.000 0.752 322 L CB -0.159 41.891 42.059 -0.015 0.000 0.899 322 L HN -0.553 7.778 8.230 -0.013 -0.109 0.433 323 A N -3.323 119.472 122.820 -0.042 0.000 2.261 323 A HA -0.081 nan 4.320 nan 0.000 0.208 323 A C 1.601 179.138 177.584 -0.079 0.000 1.223 323 A CA 1.117 53.127 52.037 -0.044 0.000 0.833 323 A CB -1.270 17.712 19.000 -0.030 0.000 0.830 323 A HN -0.642 7.471 8.150 -0.035 0.016 0.483 324 L N -1.043 120.107 121.223 -0.121 0.000 2.068 324 L HA -0.233 nan 4.340 nan 0.000 0.204 324 L C 1.201 178.043 176.870 -0.047 0.000 1.076 324 L CA 2.608 57.314 54.840 -0.223 0.000 0.753 324 L CB 0.506 42.331 42.059 -0.390 0.000 0.910 324 L HN -0.517 7.541 8.230 -0.106 0.108 0.439 325 V N -7.215 112.712 119.914 0.022 0.000 3.546 325 V HA -0.179 nan 4.120 nan 0.000 0.272 325 V C 0.395 176.505 176.094 0.026 0.000 1.228 325 V CA 1.473 63.815 62.300 0.069 0.000 1.184 325 V CB -2.472 29.368 31.823 0.030 0.000 0.886 325 V HN -0.147 8.033 8.190 -0.016 0.000 0.508 326 T N -4.037 110.519 114.554 0.004 0.000 3.200 326 T HA 0.200 nan 4.350 nan 0.000 0.284 326 T C 0.106 174.799 174.700 -0.012 0.000 1.009 326 T CA 0.255 62.353 62.100 -0.005 0.000 0.907 326 T CB 0.884 69.748 68.868 -0.007 0.000 1.120 326 T HN -0.557 7.532 8.240 -0.013 0.143 0.534 327 I N 1.978 122.530 120.570 -0.029 0.000 4.240 327 I HA 0.245 nan 4.170 nan 0.000 0.331 327 I C 0.512 176.547 176.117 -0.136 0.000 1.381 327 I CA 0.060 61.295 61.300 -0.108 0.000 1.136 327 I CB 1.935 39.786 38.000 -0.248 0.000 1.137 327 I HN -0.357 7.786 8.210 0.007 0.071 0.411 328 V N 0.087 119.978 119.914 -0.039 0.000 2.490 328 V HA -0.323 nan 4.120 nan 0.000 0.250 328 V C 1.752 177.794 176.094 -0.087 0.000 1.061 328 V CA 3.536 65.787 62.300 -0.083 0.000 1.064 328 V CB -1.242 30.534 31.823 -0.079 0.000 0.670 328 V HN 0.270 8.405 8.190 0.002 0.056 0.461 329 K N 0.976 121.349 120.400 -0.045 0.000 2.031 329 K HA -0.217 nan 4.320 nan 0.000 0.205 329 K C 1.715 178.316 176.600 0.002 0.000 1.049 329 K CA 3.025 59.302 56.287 -0.018 0.000 0.939 329 K CB -0.599 31.901 32.500 -0.000 0.000 0.717 329 K HN 0.219 8.430 8.250 -0.033 0.019 0.438 330 A N -1.935 120.904 122.820 0.030 0.000 1.968 330 A HA -0.126 nan 4.320 nan 0.000 0.217 330 A C 2.078 179.738 177.584 0.128 0.000 1.169 330 A CA 2.356 54.465 52.037 0.120 0.000 0.638 330 A CB -0.660 18.495 19.000 0.259 0.000 0.812 330 A HN -0.254 7.908 8.150 0.020 0.000 0.446 331 L N -2.323 118.864 121.223 -0.060 0.000 2.095 331 L HA -0.171 nan 4.340 nan 0.000 0.204 331 L C 1.917 178.634 176.870 -0.255 0.000 1.080 331 L CA 2.269 56.978 54.840 -0.218 0.000 0.759 331 L CB -0.092 41.681 42.059 -0.477 0.000 0.914 331 L HN -0.339 7.801 8.230 -0.150 0.000 0.439 332 G N -4.261 104.446 108.800 -0.156 0.000 2.509 332 G HA2 -0.299 nan 3.960 nan 0.000 0.218 332 G HA3 -0.299 nan 3.960 nan 0.000 0.218 332 G C 0.655 175.583 174.900 0.047 0.000 1.124 332 G CA 1.822 46.881 45.100 -0.068 0.000 0.776 332 G HN -0.143 8.066 8.290 -0.136 0.000 0.547 333 E N -0.426 119.786 120.200 0.021 0.000 2.244 333 E HA 0.117 nan 4.350 nan 0.000 0.196 333 E C 1.230 177.863 176.600 0.055 0.000 0.939 333 E CA 0.431 56.875 56.400 0.073 0.000 0.884 333 E CB 0.029 29.764 29.700 0.059 0.000 0.850 333 E HN -0.717 7.484 8.360 -0.008 0.154 0.481 334 R N -1.175 119.337 120.500 0.020 0.000 2.189 334 R HA -0.132 nan 4.340 nan 0.000 0.223 334 R C 1.617 177.939 176.300 0.037 0.000 1.092 334 R CA 2.219 58.356 56.100 0.061 0.000 0.989 334 R CB 0.294 30.686 30.300 0.153 0.000 0.876 334 R HN -0.351 7.926 8.270 0.011 0.000 0.457 335 I N -0.108 120.329 120.570 -0.222 0.000 2.206 335 I HA -0.268 nan 4.170 nan 0.000 0.239 335 I C 0.467 176.437 176.117 -0.244 0.000 1.078 335 I CA 2.615 63.686 61.300 -0.383 0.000 1.367 335 I CB 0.169 37.718 38.000 -0.752 0.000 1.078 335 I HN -0.504 7.518 8.210 -0.240 0.044 0.413 336 F N -0.053 119.894 119.950 -0.004 0.000 2.780 336 F HA 0.029 nan 4.527 nan 0.000 0.299 336 F C -0.083 175.736 175.800 0.031 0.000 1.146 336 F CA 0.681 58.692 58.000 0.019 0.000 1.428 336 F CB 0.156 39.155 39.000 -0.002 0.000 1.115 336 F HN -0.393 7.864 8.300 -0.072 0.000 0.583 337 A N 0.000 122.926 122.820 0.177 0.000 2.254 337 A HA 0.000 4.320 4.320 0.000 0.000 0.244 337 A CA 0.000 nan 52.037 nan 0.000 0.836 337 A CB 0.000 19.000 19.000 0.000 0.000 0.831 337 A HN 0.000 nan 8.150 nan 0.000 0.486