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 1hi4_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.176 176.300 -0.207 0.000 1.140 0 M CA 0.000 55.325 55.300 0.042 0.000 0.988 0 M CB 0.000 32.667 32.600 0.111 0.000 1.302 1 K N 1.954 122.022 120.400 -0.554 0.000 2.435 1 K HA 0.971 5.259 4.320 -0.053 0.000 0.251 1 K C -3.154 172.974 176.600 -0.785 0.000 0.954 1 K CA -1.753 53.783 56.287 -1.251 0.000 0.820 1 K CB 1.329 32.823 32.500 -1.677 0.000 1.292 1 K HN 0.067 nan 8.250 nan 0.000 0.436 2 P HA 0.073 nan 4.420 nan 0.000 0.270 2 P C -1.983 175.048 177.300 -0.448 0.000 1.223 2 P CA -1.335 61.509 63.100 -0.427 0.000 0.785 2 P CB 0.089 31.587 31.700 -0.335 0.000 0.923 3 P HA -0.172 nan 4.420 nan 0.000 0.223 3 P C 1.090 178.168 177.300 -0.370 0.000 1.151 3 P CA 1.305 64.213 63.100 -0.321 0.000 0.787 3 P CB -0.021 31.544 31.700 -0.224 0.000 0.788 4 Q N -0.278 119.198 119.800 -0.541 0.000 2.436 4 Q HA -0.023 4.285 4.340 -0.053 0.000 0.209 4 Q C 0.087 175.693 176.000 -0.657 0.000 0.965 4 Q CA 0.575 56.002 55.803 -0.627 0.000 0.910 4 Q CB -0.646 27.625 28.738 -0.780 0.000 0.980 4 Q HN 0.273 nan 8.270 nan 0.000 0.491 5 F N 1.869 121.675 119.950 -0.241 0.000 2.480 5 F HA 0.338 4.833 4.527 -0.054 0.000 0.329 5 F C 0.877 176.541 175.800 -0.226 0.000 1.091 5 F CA -1.093 56.794 58.000 -0.188 0.000 0.972 5 F CB 1.550 40.464 39.000 -0.144 0.000 1.150 5 F HN -0.146 nan 8.300 nan 0.000 0.467 6 T N -2.438 112.176 114.554 0.101 0.000 2.816 6 T HA 0.087 4.405 4.350 -0.053 0.000 0.282 6 T C 0.733 175.473 174.700 0.066 0.000 0.993 6 T CA -0.540 61.571 62.100 0.018 0.000 0.994 6 T CB 0.793 69.732 68.868 0.118 0.000 1.025 6 T HN 0.678 nan 8.240 nan 0.000 0.529 7 W N 0.462 121.886 121.300 0.207 0.000 2.342 7 W HA 0.036 4.663 4.660 -0.055 0.000 0.297 7 W C 2.854 179.566 176.519 0.321 0.000 1.213 7 W CA 0.902 58.409 57.345 0.271 0.000 1.251 7 W CB -0.620 28.963 29.460 0.205 0.000 1.136 7 W HN 0.909 nan 8.180 nan 0.000 0.526 8 A N -0.107 122.986 122.820 0.455 0.000 1.930 8 A HA -0.251 4.037 4.320 -0.053 0.000 0.217 8 A C 1.837 179.646 177.584 0.375 0.000 1.175 8 A CA 1.721 54.001 52.037 0.405 0.000 0.627 8 A CB -0.769 18.436 19.000 0.342 0.000 0.815 8 A HN 0.421 nan 8.150 nan 0.000 0.443 9 Q N -1.768 118.186 119.800 0.257 0.000 2.167 9 Q HA -0.142 4.166 4.340 -0.053 0.000 0.202 9 Q C 1.975 178.000 176.000 0.041 0.000 0.970 9 Q CA 1.177 57.051 55.803 0.117 0.000 0.855 9 Q CB -0.197 28.639 28.738 0.162 0.000 0.911 9 Q HN 0.915 nan 8.270 nan 0.000 0.438 10 W N 0.127 121.392 121.300 -0.058 0.000 2.418 10 W HA -0.174 4.451 4.660 -0.057 0.000 0.292 10 W C 1.626 178.145 176.519 -0.000 0.000 1.213 10 W CA 0.561 57.816 57.345 -0.150 0.000 1.283 10 W CB -0.075 29.369 29.460 -0.027 0.000 1.119 10 W HN 0.157 nan 8.180 nan 0.000 0.542 11 F N 1.991 121.997 119.950 0.094 0.000 2.134 11 F HA -0.234 4.263 4.527 -0.049 0.000 0.299 11 F C 2.454 178.220 175.800 -0.057 0.000 1.097 11 F CA 2.579 60.617 58.000 0.062 0.000 1.264 11 F CB -0.777 38.356 39.000 0.222 0.000 1.001 11 F HN -0.108 nan 8.300 nan 0.000 0.479 12 E N -0.598 119.692 120.200 0.150 0.000 2.077 12 E HA -0.191 4.127 4.350 -0.053 0.000 0.193 12 E C 1.993 178.453 176.600 -0.232 0.000 0.989 12 E CA 1.789 58.205 56.400 0.028 0.000 0.800 12 E CB -0.179 29.538 29.700 0.029 0.000 0.746 12 E HN 0.418 nan 8.360 nan 0.000 0.452 13 T N 0.654 114.982 114.554 -0.378 0.000 2.777 13 T HA -0.135 4.183 4.350 -0.053 0.000 0.266 13 T C 1.791 176.132 174.700 -0.598 0.000 1.040 13 T CA 1.214 63.030 62.100 -0.473 0.000 1.141 13 T CB -0.081 68.391 68.868 -0.659 0.000 0.868 13 T HN 0.244 nan 8.240 nan 0.000 0.444 14 Q N -0.347 118.862 119.800 -0.985 0.000 2.163 14 Q HA -0.002 4.306 4.340 -0.053 0.000 0.198 14 Q C 1.456 176.575 176.000 -1.468 0.000 0.954 14 Q CA 0.869 55.885 55.803 -1.311 0.000 0.851 14 Q CB 0.182 27.898 28.738 -1.703 0.000 0.928 14 Q HN 0.654 nan 8.270 nan 0.000 0.459 15 H N -1.790 116.785 119.070 -0.826 0.000 3.058 15 H HA 0.224 4.749 4.556 -0.053 0.000 0.266 15 H C 1.034 176.116 175.328 -0.411 0.000 1.135 15 H CA 0.063 55.652 56.048 -0.764 0.000 1.174 15 H CB 1.391 30.535 29.762 -1.031 0.000 1.581 15 H HN 0.135 nan 8.280 nan 0.000 0.553 16 I N 0.082 120.560 120.570 -0.153 0.000 4.046 16 I HA 0.019 4.157 4.170 -0.053 0.000 0.285 16 I C 0.171 176.312 176.117 0.040 0.000 1.183 16 I CA 0.242 61.538 61.300 -0.006 0.000 1.337 16 I CB -0.164 37.878 38.000 0.071 0.000 1.478 16 I HN -0.050 nan 8.210 nan 0.000 0.452 17 N N 2.845 121.550 118.700 0.009 0.000 2.807 17 N HA 0.189 4.897 4.740 -0.053 0.000 0.259 17 N C -0.103 175.354 175.510 -0.088 0.000 1.149 17 N CA 0.182 53.212 53.050 -0.034 0.000 1.042 17 N CB 0.436 38.889 38.487 -0.056 0.000 1.367 17 N HN 0.237 nan 8.380 nan 0.000 0.516 18 M N 1.671 121.122 119.600 -0.247 0.000 2.383 18 M HA 0.013 4.461 4.480 -0.053 0.000 0.337 18 M C 1.191 177.245 176.300 -0.411 0.000 1.422 18 M CA -0.072 54.800 55.300 -0.713 0.000 1.333 18 M CB 0.242 32.270 32.600 -0.953 0.000 1.488 18 M HN 0.397 nan 8.290 nan 0.000 0.454 19 T N 0.056 114.421 114.554 -0.316 0.000 3.025 19 T HA -0.021 4.297 4.350 -0.053 0.000 0.270 19 T C 0.608 175.196 174.700 -0.186 0.000 1.126 19 T CA 0.773 62.758 62.100 -0.191 0.000 1.105 19 T CB -0.151 68.641 68.868 -0.126 0.000 0.884 19 T HN 0.568 nan 8.240 nan 0.000 0.522 20 S N -0.868 114.680 115.700 -0.254 0.000 2.535 20 S HA 0.292 4.730 4.470 -0.053 0.000 0.272 20 S C 0.087 174.538 174.600 -0.248 0.000 1.149 20 S CA -0.807 57.273 58.200 -0.199 0.000 0.888 20 S CB 1.744 64.849 63.200 -0.157 0.000 1.110 20 S HN 0.242 nan 8.310 nan 0.000 0.463 21 Q N 1.135 120.828 119.800 -0.177 0.000 2.488 21 Q HA 0.076 4.384 4.340 -0.053 0.000 0.211 21 Q C 0.094 176.010 176.000 -0.140 0.000 0.967 21 Q CA 0.637 56.342 55.803 -0.164 0.000 0.926 21 Q CB 0.152 28.826 28.738 -0.106 0.000 0.992 21 Q HN 0.490 nan 8.270 nan 0.000 0.506 22 Q N -0.357 119.364 119.800 -0.131 0.000 2.278 22 Q HA 0.085 4.393 4.340 -0.053 0.000 0.257 22 Q C 0.516 176.447 176.000 -0.116 0.000 0.928 22 Q CA -0.129 55.620 55.803 -0.089 0.000 0.932 22 Q CB 1.519 30.220 28.738 -0.062 0.000 1.221 22 Q HN 0.271 nan 8.270 nan 0.000 0.434 23 c N 1.844 120.399 118.600 -0.075 0.000 2.429 23 c HA -0.133 4.405 4.570 -0.053 0.000 0.277 23 c C 2.450 176.475 174.090 -0.108 0.000 1.262 23 c CA 1.189 57.466 56.329 -0.087 0.000 1.733 23 c CB -0.394 42.119 42.510 0.005 0.000 2.010 23 c HN 0.847 nan 8.230 nan 0.000 0.483 24 T N 1.491 116.055 114.554 0.016 0.000 2.684 24 T HA -0.157 4.162 4.350 -0.053 0.000 0.267 24 T C 1.587 176.280 174.700 -0.011 0.000 1.036 24 T CA 1.721 63.871 62.100 0.084 0.000 1.148 24 T CB -0.355 68.576 68.868 0.106 0.000 0.863 24 T HN 0.540 nan 8.240 nan 0.000 0.436 25 N N 1.267 119.937 118.700 -0.051 0.000 2.171 25 N HA 0.070 4.778 4.740 -0.053 0.000 0.184 25 N C 2.164 177.606 175.510 -0.115 0.000 1.021 25 N CA 1.167 54.175 53.050 -0.070 0.000 0.854 25 N CB -0.650 37.793 38.487 -0.073 0.000 0.994 25 N HN 0.401 nan 8.380 nan 0.000 0.426 26 A N 1.462 124.175 122.820 -0.178 0.000 1.908 26 A HA -0.096 4.192 4.320 -0.053 0.000 0.218 26 A C 2.120 179.635 177.584 -0.114 0.000 1.181 26 A CA 1.326 53.217 52.037 -0.242 0.000 0.627 26 A CB -0.340 18.351 19.000 -0.516 0.000 0.818 26 A HN 0.085 nan 8.150 nan 0.000 0.445 27 M N -0.337 119.154 119.600 -0.182 0.000 2.374 27 M HA -0.108 4.340 4.480 -0.053 0.000 0.264 27 M C 2.064 178.294 176.300 -0.116 0.000 1.067 27 M CA 1.049 56.192 55.300 -0.261 0.000 1.103 27 M CB -1.413 30.660 32.600 -0.878 0.000 1.402 27 M HN 0.543 nan 8.290 nan 0.000 0.444 28 Q N -0.583 119.176 119.800 -0.069 0.000 2.181 28 Q HA -0.129 4.179 4.340 -0.053 0.000 0.205 28 Q C 2.163 178.141 176.000 -0.038 0.000 0.980 28 Q CA 1.267 57.055 55.803 -0.025 0.000 0.862 28 Q CB -0.227 28.494 28.738 -0.027 0.000 0.905 28 Q HN 0.334 nan 8.270 nan 0.000 0.429 29 V N 0.895 120.785 119.914 -0.041 0.000 2.307 29 V HA -0.263 3.825 4.120 -0.053 0.000 0.245 29 V C 2.111 178.258 176.094 0.088 0.000 1.045 29 V CA 1.621 63.902 62.300 -0.031 0.000 1.024 29 V CB -0.412 31.421 31.823 0.015 0.000 0.651 29 V HN 0.353 nan 8.190 nan 0.000 0.449 30 I N 0.482 121.102 120.570 0.084 0.000 2.179 30 I HA -0.216 3.922 4.170 -0.053 0.000 0.242 30 I C 2.368 178.634 176.117 0.247 0.000 1.088 30 I CA 1.482 62.868 61.300 0.143 0.000 1.357 30 I CB -0.526 37.426 38.000 -0.080 0.000 1.051 30 I HN 0.362 nan 8.210 nan 0.000 0.409 31 N N 1.038 119.814 118.700 0.127 0.000 2.120 31 N HA -0.154 4.554 4.740 -0.053 0.000 0.188 31 N C 1.555 177.136 175.510 0.119 0.000 1.024 31 N CA 1.158 54.288 53.050 0.135 0.000 0.852 31 N CB -0.613 37.943 38.487 0.114 0.000 1.003 31 N HN 0.324 nan 8.380 nan 0.000 0.424 32 N N 0.003 118.733 118.700 0.050 0.000 2.309 32 N HA -0.094 4.614 4.740 -0.053 0.000 0.182 32 N C 1.268 176.796 175.510 0.030 0.000 1.018 32 N CA 0.639 53.675 53.050 -0.024 0.000 0.876 32 N CB -0.185 38.206 38.487 -0.160 0.000 0.972 32 N HN 0.326 nan 8.380 nan 0.000 0.434 33 Y N 1.178 121.583 120.300 0.176 0.000 2.269 33 Y HA 0.010 4.529 4.550 -0.051 0.000 0.294 33 Y C 2.283 178.257 175.900 0.122 0.000 1.120 33 Y CA 0.792 59.017 58.100 0.208 0.000 1.159 33 Y CB -0.253 38.461 38.460 0.423 0.000 1.024 33 Y HN 0.232 nan 8.280 nan 0.000 0.532 34 Q N 0.093 120.092 119.800 0.331 0.000 2.280 34 Q HA 0.112 4.421 4.340 -0.053 0.000 0.201 34 Q C -0.301 175.775 176.000 0.127 0.000 0.890 34 Q CA -0.126 55.787 55.803 0.183 0.000 0.947 34 Q CB 0.285 29.177 28.738 0.255 0.000 1.081 34 Q HN -0.004 nan 8.270 nan 0.000 0.502 35 R N 0.917 121.489 120.500 0.121 0.000 3.264 35 R HA -0.203 4.105 4.340 -0.053 0.000 0.251 35 R C -0.834 175.514 176.300 0.080 0.000 0.971 35 R CA 1.629 57.778 56.100 0.081 0.000 0.658 35 R CB -2.460 27.874 30.300 0.056 0.000 1.095 35 R HN 0.888 nan 8.270 nan 0.000 0.443 36 R N -2.485 118.074 120.500 0.098 0.000 3.112 36 R HA 0.233 4.541 4.340 -0.053 0.000 0.271 36 R C -1.501 174.871 176.300 0.121 0.000 1.008 36 R CA -0.698 55.459 56.100 0.094 0.000 0.903 36 R CB 0.370 30.725 30.300 0.092 0.000 1.267 36 R HN 0.079 nan 8.270 nan 0.000 0.514 37 c N 2.918 121.587 118.600 0.116 0.000 2.227 37 c HA 0.304 4.842 4.570 -0.053 0.000 0.333 37 c C 0.566 174.764 174.090 0.180 0.000 1.145 37 c CA -0.351 56.080 56.329 0.169 0.000 1.643 37 c CB -0.327 42.257 42.510 0.123 0.000 2.185 37 c HN 0.643 nan 8.230 nan 0.000 0.497 38 K N 2.676 123.205 120.400 0.215 0.000 2.524 38 K HA -0.067 4.221 4.320 -0.053 0.000 0.279 38 K C 1.487 178.216 176.600 0.216 0.000 0.993 38 K CA 0.174 56.569 56.287 0.181 0.000 1.030 38 K CB 0.316 32.894 32.500 0.129 0.000 0.891 38 K HN 0.761 nan 8.250 nan 0.000 0.488 39 N N 2.650 121.430 118.700 0.133 0.000 2.142 39 N HA -0.137 4.571 4.740 -0.053 0.000 0.186 39 N C -0.311 175.273 175.510 0.124 0.000 1.023 39 N CA 1.209 54.316 53.050 0.094 0.000 0.852 39 N CB 0.388 38.914 38.487 0.066 0.000 0.998 39 N HN 0.558 nan 8.380 nan 0.000 0.424 40 Q N -0.259 119.606 119.800 0.108 0.000 2.345 40 Q HA 0.372 4.680 4.340 -0.053 0.000 0.275 40 Q C -1.893 174.079 176.000 -0.046 0.000 1.063 40 Q CA -0.653 55.170 55.803 0.033 0.000 0.819 40 Q CB 2.464 31.286 28.738 0.141 0.000 1.356 40 Q HN 0.144 nan 8.270 nan 0.000 0.418 41 N N 0.005 118.549 118.700 -0.260 0.000 2.521 41 N HA 0.311 5.019 4.740 -0.053 0.000 0.269 41 N C -1.968 173.331 175.510 -0.352 0.000 1.079 41 N CA -0.148 52.737 53.050 -0.275 0.000 0.980 41 N CB 2.095 40.344 38.487 -0.396 0.000 1.667 41 N HN 0.346 nan 8.380 nan 0.000 0.498 42 T N 2.816 117.290 114.554 -0.133 0.000 2.794 42 T HA 0.483 4.801 4.350 -0.053 0.000 0.280 42 T C -0.875 173.715 174.700 -0.183 0.000 0.987 42 T CA -0.076 62.024 62.100 0.000 0.000 0.993 42 T CB 0.153 69.113 68.868 0.154 0.000 0.939 42 T HN 0.248 nan 8.240 nan 0.000 0.449 43 F N 2.564 122.488 119.950 -0.043 0.000 2.427 43 F HA 0.472 4.963 4.527 -0.061 0.000 0.346 43 F C 0.148 175.887 175.800 -0.101 0.000 1.120 43 F CA -1.114 56.820 58.000 -0.109 0.000 1.033 43 F CB 0.983 39.900 39.000 -0.138 0.000 1.126 43 F HN 0.247 nan 8.300 nan 0.000 0.462 44 L N 5.018 126.246 121.223 0.008 0.000 2.265 44 L HA 0.313 4.621 4.340 -0.053 0.000 0.288 44 L C -0.094 176.762 176.870 -0.024 0.000 1.058 44 L CA -0.527 54.268 54.840 -0.076 0.000 0.809 44 L CB 0.849 42.740 42.059 -0.280 0.000 1.179 44 L HN 0.528 nan 8.230 nan 0.000 0.429 45 L N 3.898 125.118 121.223 -0.005 0.000 2.391 45 L HA 0.221 4.529 4.340 -0.053 0.000 0.249 45 L C 0.342 177.216 176.870 0.006 0.000 1.308 45 L CA 0.276 55.115 54.840 -0.001 0.000 1.209 45 L CB -0.469 41.590 42.059 -0.001 0.000 1.401 45 L HN 0.681 nan 8.230 nan 0.000 0.416 46 T N -0.635 113.921 114.554 0.003 0.000 2.787 46 T HA 0.460 4.778 4.350 -0.053 0.000 0.297 46 T C -0.284 174.440 174.700 0.040 0.000 1.221 46 T CA -0.344 61.771 62.100 0.025 0.000 1.006 46 T CB 1.932 70.819 68.868 0.032 0.000 1.328 46 T HN 0.399 nan 8.240 nan 0.000 0.509 47 T N 0.147 114.737 114.554 0.060 0.000 2.934 47 T HA 0.454 4.772 4.350 -0.053 0.000 0.283 47 T C 1.022 175.787 174.700 0.108 0.000 1.005 47 T CA -0.593 61.564 62.100 0.094 0.000 1.041 47 T CB 0.812 69.737 68.868 0.095 0.000 1.042 47 T HN 0.479 nan 8.240 nan 0.000 0.505 48 F N 2.022 121.980 119.950 0.014 0.000 2.126 48 F HA 0.017 4.512 4.527 -0.054 0.000 0.299 48 F C 2.567 178.307 175.800 -0.100 0.000 1.096 48 F CA 1.902 59.889 58.000 -0.021 0.000 1.255 48 F CB -0.952 38.031 39.000 -0.030 0.000 0.997 48 F HN 0.785 nan 8.300 nan 0.000 0.479 49 A N 0.256 123.094 122.820 0.031 0.000 1.940 49 A HA -0.241 4.047 4.320 -0.053 0.000 0.219 49 A C 2.060 179.598 177.584 -0.076 0.000 1.176 49 A CA 2.011 54.038 52.037 -0.017 0.000 0.631 49 A CB -0.940 18.164 19.000 0.173 0.000 0.814 49 A HN 0.498 nan 8.150 nan 0.000 0.446 50 N N 0.015 118.702 118.700 -0.022 0.000 2.120 50 N HA -0.110 4.598 4.740 -0.053 0.000 0.188 50 N C 1.639 177.140 175.510 -0.014 0.000 1.024 50 N CA 1.595 54.651 53.050 0.010 0.000 0.852 50 N CB -0.550 37.975 38.487 0.063 0.000 1.003 50 N HN 0.262 nan 8.380 nan 0.000 0.424 51 V N 0.359 120.222 119.914 -0.084 0.000 2.358 51 V HA -0.125 3.963 4.120 -0.053 0.000 0.246 51 V C 2.361 178.296 176.094 -0.263 0.000 1.047 51 V CA 0.963 63.208 62.300 -0.092 0.000 1.035 51 V CB -0.483 31.252 31.823 -0.147 0.000 0.658 51 V HN 0.062 nan 8.190 nan 0.000 0.452 52 V N 0.756 120.383 119.914 -0.479 0.000 2.332 52 V HA -0.265 3.823 4.120 -0.053 0.000 0.248 52 V C 2.351 178.301 176.094 -0.240 0.000 1.055 52 V CA 2.156 64.171 62.300 -0.474 0.000 1.038 52 V CB -0.802 30.616 31.823 -0.675 0.000 0.651 52 V HN 0.581 nan 8.190 nan 0.000 0.450 53 N N -0.091 118.521 118.700 -0.147 0.000 2.244 53 N HA -0.098 4.610 4.740 -0.053 0.000 0.183 53 N C 1.708 177.172 175.510 -0.078 0.000 1.016 53 N CA 1.117 54.123 53.050 -0.073 0.000 0.866 53 N CB -0.189 38.286 38.487 -0.020 0.000 0.980 53 N HN 0.357 nan 8.380 nan 0.000 0.430 54 V N 0.552 120.424 119.914 -0.070 0.000 2.626 54 V HA -0.192 3.896 4.120 -0.053 0.000 0.252 54 V C 2.231 178.245 176.094 -0.132 0.000 1.067 54 V CA 0.914 63.183 62.300 -0.051 0.000 1.081 54 V CB -0.493 31.334 31.823 0.007 0.000 0.686 54 V HN 0.356 nan 8.190 nan 0.000 0.468 55 c N 0.810 119.254 118.600 -0.260 0.000 2.422 55 c HA -0.026 4.512 4.570 -0.053 0.000 0.286 55 c C 2.593 176.357 174.090 -0.545 0.000 1.412 55 c CA 0.797 56.781 56.329 -0.575 0.000 1.786 55 c CB -1.645 40.602 42.510 -0.438 0.000 1.835 55 c HN 0.679 nan 8.230 nan 0.000 0.533 56 G N 0.195 108.855 108.800 -0.234 0.000 2.880 56 G HA2 0.008 3.936 3.960 -0.053 0.000 0.209 56 G HA3 0.008 3.936 3.960 -0.053 0.000 0.209 56 G C 0.431 175.313 174.900 -0.030 0.000 1.157 56 G CA 0.030 45.062 45.100 -0.114 0.000 0.779 56 G HN 0.451 nan 8.290 nan 0.000 0.539 57 N N 1.066 119.769 118.700 0.005 0.000 2.424 57 N HA 0.298 5.006 4.740 -0.053 0.000 0.257 57 N C -2.583 173.037 175.510 0.184 0.000 1.250 57 N CA -1.718 51.380 53.050 0.080 0.000 0.946 57 N CB 0.415 38.948 38.487 0.077 0.000 1.175 57 N HN -0.093 nan 8.380 nan 0.000 0.477 58 P HA 0.020 nan 4.420 nan 0.000 0.265 58 P C -0.589 176.734 177.300 0.038 0.000 1.187 58 P CA 0.170 63.310 63.100 0.066 0.000 0.766 58 P CB 0.286 31.988 31.700 0.003 0.000 0.820 59 N N 2.053 120.739 118.700 -0.022 0.000 2.492 59 N HA 0.348 5.056 4.740 -0.053 0.000 0.260 59 N C 0.143 175.533 175.510 -0.200 0.000 1.215 59 N CA 0.276 53.181 53.050 -0.241 0.000 0.923 59 N CB 0.018 38.434 38.487 -0.118 0.000 1.092 59 N HN 0.451 nan 8.380 nan 0.000 0.448 60 M N -1.826 117.616 119.600 -0.262 0.000 2.618 60 M HA 0.514 4.962 4.480 -0.053 0.000 0.281 60 M C -1.027 175.194 176.300 -0.132 0.000 1.267 60 M CA -0.853 54.356 55.300 -0.152 0.000 0.845 60 M CB 1.519 34.049 32.600 -0.116 0.000 1.732 60 M HN 0.134 nan 8.290 nan 0.000 0.461 61 T N 1.451 115.954 114.554 -0.085 0.000 2.916 61 T HA 0.211 4.530 4.350 -0.053 0.000 0.303 61 T C -0.312 174.361 174.700 -0.044 0.000 1.025 61 T CA -0.130 61.933 62.100 -0.062 0.000 1.142 61 T CB -0.185 68.656 68.868 -0.046 0.000 0.947 61 T HN 0.661 nan 8.240 nan 0.000 0.544 62 c N 7.223 125.803 118.600 -0.033 0.000 2.624 62 c HA 0.163 4.701 4.570 -0.053 0.000 0.397 62 c C -0.551 173.547 174.090 0.014 0.000 1.331 62 c CA -1.319 55.011 56.329 0.002 0.000 1.716 62 c CB -0.104 42.415 42.510 0.015 0.000 2.452 62 c HN 0.739 nan 8.230 nan 0.000 0.586 63 P HA -0.200 nan 4.420 nan 0.000 0.216 63 P C 1.778 179.096 177.300 0.030 0.000 1.154 63 P CA 2.151 65.265 63.100 0.023 0.000 0.865 63 P CB 0.019 31.736 31.700 0.029 0.000 0.789 64 S N -2.573 113.161 115.700 0.055 0.000 2.402 64 S HA -0.082 4.356 4.470 -0.053 0.000 0.229 64 S C 1.028 175.642 174.600 0.024 0.000 1.021 64 S CA 0.727 58.962 58.200 0.058 0.000 0.974 64 S CB -0.683 62.589 63.200 0.120 0.000 0.800 64 S HN -0.002 nan 8.310 nan 0.000 0.484 65 N N 0.476 119.180 118.700 0.007 0.000 2.549 65 N HA 0.312 5.020 4.740 -0.053 0.000 0.281 65 N C -0.275 175.222 175.510 -0.021 0.000 1.084 65 N CA -0.442 52.597 53.050 -0.019 0.000 0.862 65 N CB 1.572 40.029 38.487 -0.049 0.000 1.333 65 N HN -0.011 nan 8.380 nan 0.000 0.523 66 K N 0.362 120.751 120.400 -0.018 0.000 2.360 66 K HA -0.049 4.240 4.320 -0.053 0.000 0.201 66 K C 1.596 178.181 176.600 -0.026 0.000 1.046 66 K CA 1.080 57.355 56.287 -0.020 0.000 0.945 66 K CB -0.696 31.794 32.500 -0.016 0.000 0.750 66 K HN 0.671 nan 8.250 nan 0.000 0.464 67 T N -1.493 113.043 114.554 -0.030 0.000 3.100 67 T HA 0.104 4.422 4.350 -0.053 0.000 0.253 67 T C 0.653 175.329 174.700 -0.040 0.000 1.118 67 T CA -0.264 61.816 62.100 -0.032 0.000 1.058 67 T CB 0.178 69.027 68.868 -0.032 0.000 0.953 67 T HN -0.147 nan 8.240 nan 0.000 0.515 68 R N 1.418 121.891 120.500 -0.045 0.000 2.346 68 R HA 0.498 4.806 4.340 -0.053 0.000 0.311 68 R C -0.018 176.248 176.300 -0.056 0.000 0.983 68 R CA -0.515 55.553 56.100 -0.053 0.000 0.880 68 R CB 1.604 31.865 30.300 -0.064 0.000 1.100 68 R HN 0.063 nan 8.270 nan 0.000 0.453 69 K N 1.762 122.126 120.400 -0.060 0.000 2.478 69 K HA 0.069 4.357 4.320 -0.053 0.000 0.205 69 K C 0.323 176.859 176.600 -0.107 0.000 1.033 69 K CA 0.062 56.302 56.287 -0.078 0.000 1.091 69 K CB 0.181 32.645 32.500 -0.060 0.000 0.844 69 K HN 0.461 nan 8.250 nan 0.000 0.507 70 N N -0.629 118.020 118.700 -0.084 0.000 2.276 70 N HA 0.031 4.739 4.740 -0.053 0.000 0.212 70 N C -0.448 174.992 175.510 -0.116 0.000 1.127 70 N CA -0.307 52.711 53.050 -0.053 0.000 0.834 70 N CB -0.816 37.681 38.487 0.016 0.000 1.014 70 N HN -0.041 nan 8.380 nan 0.000 0.491 71 c N 1.023 119.473 118.600 -0.250 0.000 2.382 71 c HA 0.468 5.006 4.570 -0.053 0.000 0.363 71 c C -0.104 173.611 174.090 -0.626 0.000 1.213 71 c CA -0.383 55.815 56.329 -0.218 0.000 2.363 71 c CB 0.232 42.698 42.510 -0.073 0.000 2.397 71 c HN 0.509 nan 8.230 nan 0.000 0.573 72 H N 0.731 119.804 119.070 0.004 0.000 2.865 72 H HA 0.267 4.791 4.556 -0.054 0.000 0.362 72 H C -0.890 174.433 175.328 -0.008 0.000 1.114 72 H CA -0.440 55.608 56.048 -0.001 0.000 1.208 72 H CB 1.255 31.004 29.762 -0.022 0.000 1.727 72 H HN 0.686 nan 8.280 nan 0.000 0.534 73 H N 1.901 120.953 119.070 -0.030 0.000 2.527 73 H HA 0.029 4.553 4.556 -0.052 0.000 0.321 73 H C 0.961 176.185 175.328 -0.173 0.000 1.087 73 H CA 0.355 56.331 56.048 -0.120 0.000 1.337 73 H CB 1.472 31.140 29.762 -0.158 0.000 1.440 73 H HN 0.784 nan 8.280 nan 0.000 0.490 74 S N 2.923 118.360 115.700 -0.438 0.000 2.419 74 S HA -0.105 4.333 4.470 -0.053 0.000 0.233 74 S C 1.782 176.353 174.600 -0.049 0.000 1.016 74 S CA 0.989 58.906 58.200 -0.473 0.000 0.974 74 S CB -0.191 62.323 63.200 -1.143 0.000 0.786 74 S HN 0.993 nan 8.310 nan 0.000 0.492 75 G N 0.186 109.114 108.800 0.213 0.000 2.435 75 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.245 75 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.245 75 G C 0.293 175.417 174.900 0.374 0.000 1.073 75 G CA 0.449 45.679 45.100 0.217 0.000 0.638 75 G HN 0.866 nan 8.290 nan 0.000 0.521 76 S N 0.087 115.965 115.700 0.297 0.000 2.548 76 S HA 0.630 5.068 4.470 -0.053 0.000 0.286 76 S C -0.276 174.257 174.600 -0.112 0.000 1.098 76 S CA -0.573 57.717 58.200 0.150 0.000 0.930 76 S CB 1.975 65.208 63.200 0.054 0.000 1.070 76 S HN 0.468 nan 8.310 nan 0.000 0.480 77 Q N 1.386 120.925 119.800 -0.436 0.000 2.299 77 Q HA 0.532 4.840 4.340 -0.053 0.000 0.246 77 Q C -0.450 175.442 176.000 -0.180 0.000 0.935 77 Q CA -0.469 55.005 55.803 -0.549 0.000 0.887 77 Q CB 1.125 29.486 28.738 -0.628 0.000 1.223 77 Q HN 0.565 nan 8.270 nan 0.000 0.439 78 V N -0.529 119.341 119.914 -0.073 0.000 2.914 78 V HA 0.684 4.772 4.120 -0.053 0.000 0.314 78 V C -2.779 173.314 176.094 -0.001 0.000 1.084 78 V CA -2.993 59.318 62.300 0.019 0.000 0.963 78 V CB 1.639 33.547 31.823 0.143 0.000 1.025 78 V HN 0.610 nan 8.190 nan 0.000 0.432 79 P HA 0.618 nan 4.420 nan 0.000 0.275 79 P C -1.108 176.199 177.300 0.011 0.000 1.228 79 P CA -0.135 62.963 63.100 -0.002 0.000 0.786 79 P CB 0.883 32.581 31.700 -0.003 0.000 0.927 80 L N -0.051 121.184 121.223 0.020 0.000 2.568 80 L HA 0.693 5.002 4.340 -0.053 0.000 0.257 80 L C -1.203 175.705 176.870 0.064 0.000 1.024 80 L CA -0.800 54.064 54.840 0.040 0.000 0.854 80 L CB 1.081 43.163 42.059 0.038 0.000 1.460 80 L HN 0.119 nan 8.230 nan 0.000 0.409 81 I N 0.663 121.297 120.570 0.107 0.000 2.447 81 I HA 0.433 4.571 4.170 -0.053 0.000 0.287 81 I C -1.183 175.049 176.117 0.192 0.000 1.023 81 I CA -0.442 60.933 61.300 0.125 0.000 1.083 81 I CB 1.724 39.776 38.000 0.086 0.000 1.245 81 I HN 0.700 nan 8.210 nan 0.000 0.434 82 H N 5.411 124.524 119.070 0.071 0.000 2.519 82 H HA 0.462 4.989 4.556 -0.048 0.000 0.316 82 H C -1.104 174.281 175.328 0.094 0.000 1.065 82 H CA -0.368 55.719 56.048 0.065 0.000 1.264 82 H CB 0.919 30.706 29.762 0.042 0.000 1.413 82 H HN 0.591 nan 8.280 nan 0.000 0.465 83 c N 5.784 124.207 118.600 -0.295 0.000 2.330 83 c HA 0.441 4.979 4.570 -0.053 0.000 0.344 83 c C -0.182 173.850 174.090 -0.097 0.000 1.273 83 c CA -0.857 55.412 56.329 -0.100 0.000 1.879 83 c CB -0.350 42.106 42.510 -0.091 0.000 2.376 83 c HN 0.795 nan 8.230 nan 0.000 0.534 84 N N 2.134 120.917 118.700 0.139 0.000 2.346 84 N HA 0.308 5.016 4.740 -0.053 0.000 0.289 84 N C -0.933 174.604 175.510 0.045 0.000 1.027 84 N CA -0.632 52.486 53.050 0.114 0.000 0.864 84 N CB 2.014 40.552 38.487 0.085 0.000 1.370 84 N HN 0.538 nan 8.380 nan 0.000 0.481 85 L N 2.790 123.907 121.223 -0.177 0.000 2.534 85 L HA 0.065 4.373 4.340 -0.053 0.000 0.271 85 L C 1.545 178.222 176.870 -0.322 0.000 1.178 85 L CA 1.002 55.462 54.840 -0.632 0.000 0.907 85 L CB 0.114 41.908 42.059 -0.441 0.000 1.164 85 L HN 0.725 nan 8.230 nan 0.000 0.482 86 T N -0.859 113.500 114.554 -0.325 0.000 2.999 86 T HA 0.180 4.498 4.350 -0.053 0.000 0.247 86 T C 0.580 175.199 174.700 -0.134 0.000 1.012 86 T CA 0.453 62.460 62.100 -0.154 0.000 1.048 86 T CB 0.045 68.861 68.868 -0.087 0.000 1.020 86 T HN 0.534 nan 8.240 nan 0.000 0.478 87 T N 4.574 119.023 114.554 -0.175 0.000 3.038 87 T HA 0.476 4.794 4.350 -0.053 0.000 0.344 87 T C -3.086 171.541 174.700 -0.123 0.000 1.054 87 T CA -1.150 60.882 62.100 -0.112 0.000 1.092 87 T CB 2.034 70.859 68.868 -0.070 0.000 1.031 87 T HN 0.167 nan 8.240 nan 0.000 0.482 88 P HA 0.480 nan 4.420 nan 0.000 0.282 88 P C -0.833 176.447 177.300 -0.034 0.000 1.249 88 P CA -0.686 62.371 63.100 -0.072 0.000 0.806 88 P CB 0.972 32.636 31.700 -0.060 0.000 0.984 89 S N 2.634 118.325 115.700 -0.014 0.000 2.356 89 S HA 0.268 4.706 4.470 -0.053 0.000 0.171 89 S C -2.271 172.335 174.600 0.010 0.000 1.399 89 S CA -0.892 57.307 58.200 -0.001 0.000 1.225 89 S CB 0.949 64.151 63.200 0.003 0.000 1.271 89 S HN 0.295 nan 8.310 nan 0.000 0.427 90 P HA -0.100 nan 4.420 nan 0.000 0.236 90 P C 0.758 178.068 177.300 0.017 0.000 1.172 90 P CA 1.024 64.134 63.100 0.018 0.000 0.759 90 P CB 0.033 31.742 31.700 0.015 0.000 0.843 91 Q N -1.842 117.966 119.800 0.013 0.000 2.280 91 Q HA 0.175 4.483 4.340 -0.053 0.000 0.228 91 Q C 0.286 176.293 176.000 0.012 0.000 0.857 91 Q CA 0.186 55.996 55.803 0.012 0.000 0.939 91 Q CB -0.530 28.212 28.738 0.008 0.000 1.114 91 Q HN 0.178 nan 8.270 nan 0.000 0.514 92 N N 0.294 119.003 118.700 0.014 0.000 2.751 92 N HA 0.268 4.976 4.740 -0.053 0.000 0.238 92 N C -0.180 175.343 175.510 0.022 0.000 1.351 92 N CA 0.016 53.074 53.050 0.015 0.000 0.751 92 N CB 0.467 38.960 38.487 0.010 0.000 1.342 92 N HN -0.030 nan 8.380 nan 0.000 0.540 93 I N 0.304 120.892 120.570 0.029 0.000 2.145 93 I HA -0.350 3.788 4.170 -0.053 0.000 0.244 93 I C 2.174 178.321 176.117 0.050 0.000 1.075 93 I CA 1.578 62.905 61.300 0.046 0.000 1.332 93 I CB -0.326 37.704 38.000 0.050 0.000 1.033 93 I HN 0.495 nan 8.210 nan 0.000 0.410 94 S N 0.488 116.208 115.700 0.032 0.000 2.500 94 S HA -0.123 4.315 4.470 -0.053 0.000 0.239 94 S C 1.505 176.125 174.600 0.034 0.000 0.989 94 S CA 1.082 59.299 58.200 0.028 0.000 0.951 94 S CB -0.493 62.712 63.200 0.009 0.000 0.759 94 S HN 0.447 nan 8.310 nan 0.000 0.523 95 N N 0.460 119.179 118.700 0.031 0.000 2.412 95 N HA 0.194 4.902 4.740 -0.053 0.000 0.184 95 N C -0.210 175.318 175.510 0.031 0.000 1.101 95 N CA -0.212 52.853 53.050 0.025 0.000 0.881 95 N CB -0.385 38.110 38.487 0.013 0.000 0.969 95 N HN 0.368 nan 8.380 nan 0.000 0.459 96 c N 2.067 120.699 118.600 0.053 0.000 2.642 96 c HA 0.179 4.718 4.570 -0.053 0.000 0.420 96 c C 0.921 175.064 174.090 0.087 0.000 1.349 96 c CA -0.324 56.032 56.329 0.045 0.000 1.821 96 c CB -0.642 41.933 42.510 0.108 0.000 2.637 96 c HN 0.271 nan 8.230 nan 0.000 0.605 97 R N 1.780 122.267 120.500 -0.022 0.000 2.778 97 R HA 0.660 4.968 4.340 -0.053 0.000 0.277 97 R C -1.483 174.763 176.300 -0.090 0.000 0.977 97 R CA -0.500 55.623 56.100 0.037 0.000 0.950 97 R CB 1.656 31.956 30.300 0.001 0.000 1.165 97 R HN 0.660 nan 8.270 nan 0.000 0.474 98 Y N -0.645 119.652 120.300 -0.004 0.000 2.609 98 Y HA 0.595 5.147 4.550 0.003 0.000 0.342 98 Y C -0.136 175.761 175.900 -0.005 0.000 1.058 98 Y CA -0.852 57.245 58.100 -0.006 0.000 1.055 98 Y CB 2.151 40.606 38.460 -0.007 0.000 1.292 98 Y HN 0.676 nan 8.280 nan 0.000 0.476 99 A N 1.427 124.344 122.820 0.162 0.000 2.311 99 A HA 0.760 5.048 4.320 -0.053 0.000 0.334 99 A C -1.252 176.397 177.584 0.109 0.000 1.139 99 A CA -0.754 51.342 52.037 0.098 0.000 0.830 99 A CB 1.117 20.156 19.000 0.065 0.000 1.234 99 A HN 0.591 nan 8.150 nan 0.000 0.483 100 Q N 0.591 120.436 119.800 0.075 0.000 2.340 100 Q HA 0.582 4.891 4.340 -0.053 0.000 0.268 100 Q C -1.539 174.503 176.000 0.070 0.000 1.031 100 Q CA -0.503 55.339 55.803 0.066 0.000 0.804 100 Q CB 1.446 30.205 28.738 0.035 0.000 1.286 100 Q HN 0.396 nan 8.270 nan 0.000 0.448 101 T N 4.451 119.063 114.554 0.096 0.000 2.892 101 T HA 0.432 4.750 4.350 -0.053 0.000 0.311 101 T C -2.585 172.168 174.700 0.089 0.000 1.033 101 T CA -1.173 60.984 62.100 0.096 0.000 0.991 101 T CB 1.349 70.295 68.868 0.131 0.000 0.981 101 T HN 0.434 nan 8.240 nan 0.000 0.457 102 P HA 0.655 nan 4.420 nan 0.000 0.279 102 P C -1.056 176.263 177.300 0.031 0.000 1.239 102 P CA -0.373 62.751 63.100 0.040 0.000 0.789 102 P CB 1.199 32.912 31.700 0.021 0.000 0.933 103 A N 2.834 125.669 122.820 0.025 0.000 2.581 103 A HA 0.621 4.909 4.320 -0.053 0.000 0.290 103 A C -1.460 176.120 177.584 -0.007 0.000 1.119 103 A CA -0.685 51.357 52.037 0.008 0.000 0.670 103 A CB 0.904 19.909 19.000 0.008 0.000 1.280 103 A HN 0.489 nan 8.150 nan 0.000 0.425 104 N N -0.112 118.571 118.700 -0.029 0.000 2.540 104 N HA 0.712 5.420 4.740 -0.053 0.000 0.275 104 N C -0.860 174.589 175.510 -0.102 0.000 1.053 104 N CA -0.088 52.926 53.050 -0.061 0.000 0.876 104 N CB 1.078 39.522 38.487 -0.072 0.000 1.284 104 N HN 0.670 nan 8.380 nan 0.000 0.518 105 M N 0.670 120.210 119.600 -0.100 0.000 2.716 105 M HA 0.537 4.986 4.480 -0.053 0.000 0.278 105 M C -0.966 175.244 176.300 -0.151 0.000 1.281 105 M CA -0.828 54.396 55.300 -0.127 0.000 0.814 105 M CB 1.391 33.987 32.600 -0.007 0.000 1.719 105 M HN 0.049 nan 8.290 nan 0.000 0.457 106 F N 0.720 120.661 119.950 -0.015 0.000 2.378 106 F HA 0.541 5.036 4.527 -0.053 0.000 0.319 106 F C -0.256 175.483 175.800 -0.101 0.000 1.155 106 F CA -0.048 57.873 58.000 -0.132 0.000 1.157 106 F CB 0.616 39.484 39.000 -0.221 0.000 1.252 106 F HN 0.443 nan 8.300 nan 0.000 0.550 107 Y N -1.071 119.200 120.300 -0.048 0.000 2.553 107 Y HA 0.805 5.323 4.550 -0.052 0.000 0.347 107 Y C -1.531 174.254 175.900 -0.193 0.000 1.019 107 Y CA -1.825 56.211 58.100 -0.107 0.000 1.032 107 Y CB 1.069 39.491 38.460 -0.063 0.000 1.284 107 Y HN 0.376 nan 8.280 nan 0.000 0.466 108 I N 4.119 124.711 120.570 0.038 0.000 2.418 108 I HA 0.569 4.707 4.170 -0.053 0.000 0.287 108 I C -0.864 175.314 176.117 0.102 0.000 1.008 108 I CA -1.203 60.099 61.300 0.002 0.000 1.104 108 I CB 2.018 40.010 38.000 -0.013 0.000 1.264 108 I HN 0.665 nan 8.210 nan 0.000 0.438 109 V N 2.800 122.803 119.914 0.148 0.000 2.680 109 V HA 0.909 4.997 4.120 -0.053 0.000 0.309 109 V C 0.026 176.200 176.094 0.134 0.000 1.052 109 V CA -0.744 61.623 62.300 0.111 0.000 0.908 109 V CB 1.602 33.468 31.823 0.072 0.000 1.001 109 V HN 0.742 nan 8.190 nan 0.000 0.431 110 A N 2.620 125.519 122.820 0.131 0.000 2.301 110 A HA 0.775 5.063 4.320 -0.053 0.000 0.312 110 A C -0.104 177.519 177.584 0.064 0.000 1.182 110 A CA -0.312 51.815 52.037 0.150 0.000 0.826 110 A CB 0.449 19.560 19.000 0.184 0.000 1.134 110 A HN 1.132 nan 8.150 nan 0.000 0.501 111 c N 1.467 120.130 118.600 0.104 0.000 2.707 111 c HA 0.872 5.410 4.570 -0.053 0.000 0.313 111 c C -0.466 173.636 174.090 0.019 0.000 1.209 111 c CA -0.620 55.698 56.329 -0.017 0.000 1.635 111 c CB 1.651 44.070 42.510 -0.151 0.000 2.206 111 c HN 0.941 nan 8.230 nan 0.000 0.485 112 D N 0.303 120.701 120.400 -0.003 0.000 2.626 112 D HA 0.320 4.929 4.640 -0.053 0.000 0.278 112 D C -1.103 175.217 176.300 0.034 0.000 1.211 112 D CA -0.450 53.563 54.000 0.022 0.000 0.903 112 D CB 1.036 41.850 40.800 0.023 0.000 1.408 112 D HN 0.436 nan 8.370 nan 0.000 0.454 113 N N 0.637 119.364 118.700 0.046 0.000 2.479 113 N HA 0.088 4.796 4.740 -0.053 0.000 0.257 113 N C 0.347 175.910 175.510 0.088 0.000 1.232 113 N CA -0.031 53.054 53.050 0.059 0.000 0.920 113 N CB 0.664 39.183 38.487 0.054 0.000 1.105 113 N HN 0.336 nan 8.380 nan 0.000 0.444 114 R N 0.296 120.857 120.500 0.102 0.000 2.827 114 R HA 0.088 4.396 4.340 -0.053 0.000 0.269 114 R C -0.098 176.277 176.300 0.125 0.000 1.048 114 R CA -0.350 55.829 56.100 0.132 0.000 1.173 114 R CB 0.377 30.764 30.300 0.145 0.000 1.070 114 R HN 0.399 nan 8.270 nan 0.000 0.498 115 D N 1.373 121.857 120.400 0.140 0.000 2.346 115 D HA -0.053 4.555 4.640 -0.053 0.000 0.260 115 D C 0.554 176.907 176.300 0.089 0.000 1.252 115 D CA -0.020 54.051 54.000 0.118 0.000 0.895 115 D CB 1.066 41.935 40.800 0.115 0.000 1.097 115 D HN 0.487 nan 8.370 nan 0.000 0.489 116 Q N 3.775 123.619 119.800 0.074 0.000 2.112 116 Q HA -0.195 4.113 4.340 -0.053 0.000 0.206 116 Q C 1.788 177.817 176.000 0.048 0.000 0.987 116 Q CA 1.257 57.094 55.803 0.057 0.000 0.858 116 Q CB -0.063 28.703 28.738 0.047 0.000 0.905 116 Q HN 0.550 nan 8.270 nan 0.000 0.420 117 R N 0.156 120.682 120.500 0.043 0.000 2.093 117 R HA 0.068 4.377 4.340 -0.053 0.000 0.224 117 R C 2.002 178.320 176.300 0.030 0.000 1.101 117 R CA 0.870 56.989 56.100 0.030 0.000 0.979 117 R CB 0.171 30.483 30.300 0.021 0.000 0.877 117 R HN 0.220 nan 8.270 nan 0.000 0.441 118 R N -0.666 119.857 120.500 0.038 0.000 2.316 118 R HA 0.133 4.441 4.340 -0.053 0.000 0.201 118 R C -0.209 176.127 176.300 0.060 0.000 0.888 118 R CA -0.197 55.926 56.100 0.037 0.000 1.041 118 R CB 0.570 30.883 30.300 0.022 0.000 1.115 118 R HN 0.010 nan 8.270 nan 0.000 0.559 119 D N 2.727 123.176 120.400 0.082 0.000 2.302 119 D HA 0.146 4.755 4.640 -0.053 0.000 0.248 119 D C -2.240 174.120 176.300 0.100 0.000 1.094 119 D CA -1.744 52.322 54.000 0.109 0.000 0.897 119 D CB 1.276 42.163 40.800 0.145 0.000 1.200 119 D HN -0.056 nan 8.370 nan 0.000 0.429 120 P HA 0.062 nan 4.420 nan 0.000 0.268 120 P C -1.970 175.383 177.300 0.089 0.000 1.204 120 P CA -1.034 62.116 63.100 0.084 0.000 0.768 120 P CB 0.345 32.096 31.700 0.084 0.000 0.842 121 P HA -0.164 nan 4.420 nan 0.000 0.225 121 P C 1.565 178.867 177.300 0.003 0.000 1.148 121 P CA 1.109 64.230 63.100 0.034 0.000 0.779 121 P CB 0.069 31.779 31.700 0.017 0.000 0.780 122 Q N -0.396 119.373 119.800 -0.051 0.000 2.152 122 Q HA -0.176 4.132 4.340 -0.053 0.000 0.206 122 Q C -0.092 175.747 176.000 -0.270 0.000 0.985 122 Q CA 1.319 56.993 55.803 -0.215 0.000 0.863 122 Q CB -0.247 28.273 28.738 -0.363 0.000 0.904 122 Q HN 0.247 nan 8.270 nan 0.000 0.422 123 Y N 0.311 120.667 120.300 0.093 0.000 2.712 123 Y HA 0.273 4.792 4.550 -0.052 0.000 0.328 123 Y C -1.739 174.205 175.900 0.073 0.000 0.995 123 Y CA -2.759 55.399 58.100 0.097 0.000 1.283 123 Y CB 1.376 39.943 38.460 0.178 0.000 1.092 123 Y HN 0.175 nan 8.280 nan 0.000 0.519 124 P HA -0.124 nan 4.420 nan 0.000 0.218 124 P C 0.095 177.456 177.300 0.102 0.000 1.148 124 P CA 1.136 64.304 63.100 0.113 0.000 0.822 124 P CB 0.719 32.463 31.700 0.072 0.000 0.784 125 V N 1.300 121.270 119.914 0.093 0.000 2.448 125 V HA 0.367 4.455 4.120 -0.053 0.000 0.295 125 V C 0.182 176.265 176.094 -0.018 0.000 1.025 125 V CA -0.834 61.480 62.300 0.024 0.000 0.859 125 V CB 2.162 33.966 31.823 -0.031 0.000 0.988 125 V HN -0.078 nan 8.190 nan 0.000 0.431 126 V N 3.075 122.967 119.914 -0.037 0.000 3.007 126 V HA 0.775 4.863 4.120 -0.053 0.000 0.311 126 V C -2.831 173.144 176.094 -0.198 0.000 1.120 126 V CA -2.676 59.560 62.300 -0.107 0.000 0.980 126 V CB 2.374 34.255 31.823 0.097 0.000 1.033 126 V HN 0.646 nan 8.190 nan 0.000 0.429 127 P HA 0.276 nan 4.420 nan 0.000 0.275 127 P C 0.362 177.382 177.300 -0.467 0.000 1.227 127 P CA 0.162 62.863 63.100 -0.665 0.000 0.781 127 P CB 1.644 32.505 31.700 -1.398 0.000 0.906 128 V N -1.011 118.771 119.914 -0.220 0.000 3.451 128 V HA 0.364 4.452 4.120 -0.053 0.000 0.288 128 V C 0.157 176.463 176.094 0.354 0.000 1.502 128 V CA 0.287 62.674 62.300 0.146 0.000 1.026 128 V CB -1.068 30.826 31.823 0.119 0.000 0.840 128 V HN 0.722 nan 8.190 nan 0.000 0.437 129 H N -0.188 118.965 119.070 0.138 0.000 3.112 129 H HA 0.623 5.147 4.556 -0.054 0.000 0.347 129 H C -1.881 173.585 175.328 0.231 0.000 1.188 129 H CA -0.691 55.512 56.048 0.260 0.000 1.240 129 H CB 1.813 31.622 29.762 0.078 0.000 1.920 129 H HN 0.183 nan 8.280 nan 0.000 0.535 130 L N 4.724 125.702 121.223 -0.407 0.000 2.270 130 L HA 0.303 4.611 4.340 -0.053 0.000 0.286 130 L C 0.457 176.828 176.870 -0.831 0.000 1.059 130 L CA 0.303 54.839 54.840 -0.506 0.000 0.839 130 L CB 0.328 41.836 42.059 -0.919 0.000 1.221 130 L HN 0.940 nan 8.230 nan 0.000 0.431 131 D N 3.349 123.415 120.400 -0.556 0.000 2.103 131 D HA 0.058 4.666 4.640 -0.053 0.000 0.199 131 D C 0.416 176.667 176.300 -0.083 0.000 0.978 131 D CA 1.259 55.128 54.000 -0.220 0.000 0.829 131 D CB 0.399 41.263 40.800 0.106 0.000 0.981 131 D HN 0.547 nan 8.370 nan 0.000 0.464 132 R N -1.030 119.430 120.500 -0.068 0.000 2.712 132 R HA 0.443 4.751 4.340 -0.053 0.000 0.272 132 R C -1.509 174.786 176.300 -0.009 0.000 1.032 132 R CA -0.740 55.342 56.100 -0.030 0.000 0.874 132 R CB 1.605 31.908 30.300 0.005 0.000 1.256 132 R HN 0.015 nan 8.270 nan 0.000 0.468 133 I N 1.385 121.952 120.570 -0.006 0.000 2.447 133 I HA 0.515 4.653 4.170 -0.053 0.000 0.287 133 I C 0.212 176.349 176.117 0.033 0.000 1.023 133 I CA -0.931 60.384 61.300 0.024 0.000 1.083 133 I CB 1.488 39.481 38.000 -0.011 0.000 1.245 133 I HN 0.386 nan 8.210 nan 0.000 0.434 134 I N 0.000 120.623 120.570 0.088 0.000 2.984 134 I HA 0.000 4.138 4.170 -0.053 0.000 0.288 134 I CA 0.000 61.373 61.300 0.122 0.000 1.566 134 I CB 0.000 38.089 38.000 0.148 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494