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 3nru_1_J DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA QQTELEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPXXLGTcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESXXXXXX XXXXXKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.534 177.584 -0.084 0.000 1.274 31 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 31 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 32 E N 1.161 121.298 120.200 -0.104 0.000 2.183 32 E HA 0.657 5.007 4.350 0.000 0.000 0.271 32 E C -1.498 174.996 176.600 -0.178 0.000 0.919 32 E CA -0.612 55.711 56.400 -0.129 0.000 0.781 32 E CB 1.844 31.479 29.700 -0.109 0.000 1.140 32 E HN 0.516 nan 8.360 nan 0.000 0.402 33 V N 5.747 125.479 119.914 -0.302 0.000 2.378 33 V HA 0.278 4.399 4.120 0.000 0.000 0.288 33 V C 0.001 176.046 176.094 -0.082 0.000 1.016 33 V CA -0.722 61.407 62.300 -0.284 0.000 0.840 33 V CB 1.357 32.836 31.823 -0.574 0.000 0.994 33 V HN 0.704 nan 8.190 nan 0.000 0.431 34 L N 5.394 126.627 121.223 0.017 0.000 2.313 34 L HA 0.313 4.653 4.340 0.000 0.000 0.282 34 L C 0.976 177.928 176.870 0.136 0.000 1.092 34 L CA 0.028 54.934 54.840 0.110 0.000 0.831 34 L CB 1.060 43.162 42.059 0.072 0.000 1.159 34 L HN 0.664 nan 8.230 nan 0.000 0.442 35 L N 4.664 126.003 121.223 0.193 0.000 2.298 35 L HA 0.227 4.567 4.340 0.000 0.000 0.209 35 L C 0.154 177.082 176.870 0.096 0.000 1.084 35 L CA 0.531 55.458 54.840 0.145 0.000 0.816 35 L CB 0.300 42.462 42.059 0.172 0.000 0.967 35 L HN 0.460 nan 8.230 nan 0.000 0.460 36 L N -0.585 120.725 121.223 0.145 0.000 2.513 36 L HA 0.442 4.782 4.340 0.000 0.000 0.261 36 L C -2.089 174.900 176.870 0.198 0.000 0.945 36 L CA -0.483 54.450 54.840 0.156 0.000 0.848 36 L CB 2.422 44.565 42.059 0.139 0.000 1.334 36 L HN -0.229 nan 8.230 nan 0.000 0.407 37 D N 1.370 121.882 120.400 0.187 0.000 2.358 37 D HA 0.246 4.886 4.640 0.000 0.000 0.253 37 D C 0.828 177.229 176.300 0.169 0.000 1.288 37 D CA 0.311 54.410 54.000 0.165 0.000 0.950 37 D CB 1.596 42.459 40.800 0.106 0.000 1.197 37 D HN 0.534 nan 8.370 nan 0.000 0.550 38 S N 3.341 119.171 115.700 0.217 0.000 2.370 38 S HA -0.208 4.262 4.470 0.000 0.000 0.226 38 S C 1.657 176.272 174.600 0.025 0.000 1.033 38 S CA 0.777 59.084 58.200 0.179 0.000 1.011 38 S CB -0.123 63.208 63.200 0.219 0.000 0.852 38 S HN 0.429 nan 8.310 nan 0.000 0.457 39 K N 1.441 121.854 120.400 0.021 0.000 2.147 39 K HA 0.075 4.395 4.320 0.000 0.000 0.205 39 K C 2.012 178.587 176.600 -0.041 0.000 1.049 39 K CA 1.256 57.522 56.287 -0.036 0.000 0.936 39 K CB -0.337 32.153 32.500 -0.016 0.000 0.722 39 K HN 0.567 nan 8.250 nan 0.000 0.446 40 A N 0.733 123.552 122.820 -0.002 0.000 2.348 40 A HA 0.065 4.385 4.320 0.000 0.000 0.224 40 A C 0.272 177.865 177.584 0.016 0.000 1.227 40 A CA -0.212 51.826 52.037 0.001 0.000 0.885 40 A CB 0.181 19.190 19.000 0.014 0.000 0.933 40 A HN 0.197 nan 8.150 nan 0.000 0.506 41 Q N 1.897 121.714 119.800 0.028 0.000 2.300 41 Q HA 0.063 4.404 4.340 0.000 0.000 0.280 41 Q C 0.215 176.235 176.000 0.035 0.000 1.033 41 Q CA -0.138 55.701 55.803 0.060 0.000 0.903 41 Q CB 0.604 29.409 28.738 0.112 0.000 1.195 41 Q HN 0.703 nan 8.270 nan 0.000 0.386 42 Q N 1.917 121.749 119.800 0.052 0.000 2.492 42 Q HA 0.009 4.349 4.340 0.000 0.000 0.238 42 Q C 0.260 176.292 176.000 0.054 0.000 1.045 42 Q CA 0.335 56.163 55.803 0.042 0.000 0.934 42 Q CB 0.361 29.128 28.738 0.049 0.000 1.276 42 Q HN 0.578 nan 8.270 nan 0.000 0.521 43 T N 1.506 116.084 114.554 0.040 0.000 2.720 43 T HA -0.155 4.195 4.350 0.000 0.000 0.268 43 T C 1.302 176.050 174.700 0.080 0.000 1.037 43 T CA 1.839 63.967 62.100 0.048 0.000 1.144 43 T CB -0.097 68.790 68.868 0.031 0.000 0.864 43 T HN 0.713 nan 8.240 nan 0.000 0.444 44 E N 1.545 121.792 120.200 0.079 0.000 2.401 44 E HA -0.057 4.293 4.350 0.000 0.000 0.199 44 E C 0.486 177.162 176.600 0.127 0.000 1.023 44 E CA 0.437 56.892 56.400 0.092 0.000 0.859 44 E CB -0.545 29.201 29.700 0.076 0.000 0.780 44 E HN 0.475 nan 8.360 nan 0.000 0.523 45 L N 2.060 123.374 121.223 0.151 0.000 2.270 45 L HA 0.322 4.662 4.340 0.000 0.000 0.286 45 L C 0.489 177.535 176.870 0.293 0.000 1.059 45 L CA -0.358 54.611 54.840 0.216 0.000 0.839 45 L CB 0.774 42.968 42.059 0.225 0.000 1.221 45 L HN 0.024 nan 8.230 nan 0.000 0.431 46 E N 2.956 123.335 120.200 0.298 0.000 2.231 46 E HA 0.379 4.729 4.350 0.000 0.000 0.277 46 E C -1.589 175.314 176.600 0.506 0.000 0.999 46 E CA -0.545 56.059 56.400 0.340 0.000 0.827 46 E CB 1.189 31.025 29.700 0.226 0.000 1.101 46 E HN 0.402 nan 8.360 nan 0.000 0.393 47 W N 0.953 122.337 121.300 0.139 0.000 2.570 47 W HA 0.593 5.253 4.660 0.000 0.000 0.337 47 W C -0.352 176.218 176.519 0.085 0.000 1.067 47 W CA -1.075 56.325 57.345 0.092 0.000 1.229 47 W CB 1.224 30.699 29.460 0.025 0.000 1.355 47 W HN 0.399 nan 8.180 nan 0.000 0.555 48 I N 2.478 123.176 120.570 0.214 0.000 2.377 48 I HA 0.267 4.437 4.170 0.000 0.000 0.293 48 I C 0.057 176.258 176.117 0.140 0.000 0.987 48 I CA -1.092 60.293 61.300 0.141 0.000 1.185 48 I CB 0.867 38.897 38.000 0.051 0.000 1.341 48 I HN 0.177 nan 8.210 nan 0.000 0.455 49 S N 4.057 119.862 115.700 0.174 0.000 2.442 49 S HA 0.467 4.938 4.470 0.000 0.000 0.297 49 S C 0.055 174.757 174.600 0.169 0.000 1.131 49 S CA -0.447 57.882 58.200 0.215 0.000 1.092 49 S CB 1.281 64.642 63.200 0.269 0.000 0.998 49 S HN 0.630 nan 8.310 nan 0.000 0.478 50 S N 4.478 120.295 115.700 0.194 0.000 2.779 50 S HA 0.510 4.980 4.470 0.000 0.000 0.293 50 S C -2.809 171.912 174.600 0.202 0.000 1.150 50 S CA -1.576 56.703 58.200 0.133 0.000 1.057 50 S CB 0.805 64.019 63.200 0.024 0.000 1.021 50 S HN 0.412 nan 8.310 nan 0.000 0.485 51 P HA 0.280 nan 4.420 nan 0.000 0.272 51 P C -2.377 174.999 177.300 0.128 0.000 1.230 51 P CA -1.295 61.869 63.100 0.107 0.000 0.788 51 P CB 0.112 31.862 31.700 0.083 0.000 0.949 52 P HA -0.115 nan 4.420 nan 0.000 0.225 52 P C 0.841 178.205 177.300 0.106 0.000 1.148 52 P CA 1.371 64.534 63.100 0.106 0.000 0.779 52 P CB -0.299 31.446 31.700 0.076 0.000 0.780 53 N N -1.403 117.349 118.700 0.086 0.000 2.270 53 N HA 0.063 4.803 4.740 0.000 0.000 0.198 53 N C 1.246 176.792 175.510 0.060 0.000 1.117 53 N CA 0.289 53.378 53.050 0.065 0.000 0.845 53 N CB -0.926 37.586 38.487 0.042 0.000 0.980 53 N HN 0.001 nan 8.380 nan 0.000 0.486 54 G N 0.176 109.033 108.800 0.095 0.000 2.542 54 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 54 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 54 G C -0.491 174.438 174.900 0.049 0.000 1.702 54 G CA -0.540 44.592 45.100 0.054 0.000 0.935 54 G HN 0.251 nan 8.290 nan 0.000 0.509 55 W N 1.643 122.991 121.300 0.079 0.000 2.264 55 W HA 0.442 5.103 4.660 0.000 0.000 0.331 55 W C 0.598 177.185 176.519 0.114 0.000 1.364 55 W CA 0.099 57.501 57.345 0.095 0.000 1.253 55 W CB 0.479 30.016 29.460 0.129 0.000 1.215 55 W HN 0.234 nan 8.180 nan 0.000 0.561 56 E N 2.589 122.991 120.200 0.336 0.000 2.171 56 E HA 0.121 4.471 4.350 0.000 0.000 0.271 56 E C -0.881 175.862 176.600 0.238 0.000 0.916 56 E CA -0.723 55.810 56.400 0.221 0.000 0.774 56 E CB 1.095 30.853 29.700 0.097 0.000 1.128 56 E HN 0.471 nan 8.360 nan 0.000 0.403 57 E N 4.516 124.817 120.200 0.169 0.000 2.313 57 E HA 0.211 4.562 4.350 0.000 0.000 0.276 57 E C -0.749 175.762 176.600 -0.148 0.000 1.031 57 E CA -0.505 55.865 56.400 -0.050 0.000 0.857 57 E CB 0.678 30.374 29.700 -0.006 0.000 1.040 57 E HN 0.342 nan 8.360 nan 0.000 0.408 58 I N 2.962 123.350 120.570 -0.304 0.000 2.498 58 I HA 0.207 4.377 4.170 0.000 0.000 0.290 58 I C -0.268 175.693 176.117 -0.259 0.000 1.032 58 I CA -0.472 60.699 61.300 -0.214 0.000 1.073 58 I CB 1.479 39.382 38.000 -0.163 0.000 1.251 58 I HN 0.391 nan 8.210 nan 0.000 0.426 59 S N 3.406 118.998 115.700 -0.179 0.000 2.503 59 S HA 0.955 5.425 4.470 0.000 0.000 0.301 59 S C -0.287 174.231 174.600 -0.136 0.000 1.087 59 S CA -0.321 57.778 58.200 -0.169 0.000 1.042 59 S CB 1.835 64.949 63.200 -0.143 0.000 1.043 59 S HN 0.951 nan 8.310 nan 0.000 0.489 60 G N 2.015 110.732 108.800 -0.138 0.000 2.687 60 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 60 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 60 G C -2.033 172.777 174.900 -0.151 0.000 1.420 60 G CA -0.740 44.281 45.100 -0.130 0.000 0.796 60 G HN 0.726 nan 8.290 nan 0.000 0.485 61 L N 1.519 122.639 121.223 -0.173 0.000 2.322 61 L HA 0.381 4.721 4.340 0.000 0.000 0.281 61 L C -0.064 176.735 176.870 -0.119 0.000 1.014 61 L CA -1.050 53.663 54.840 -0.213 0.000 0.815 61 L CB 1.754 43.547 42.059 -0.443 0.000 1.247 61 L HN 0.799 nan 8.230 nan 0.000 0.421 62 D N 1.745 122.098 120.400 -0.078 0.000 2.425 62 D HA 0.117 4.758 4.640 0.000 0.000 0.274 62 D C 1.079 177.387 176.300 0.014 0.000 1.242 62 D CA 0.192 54.174 54.000 -0.030 0.000 1.060 62 D CB 0.438 41.223 40.800 -0.025 0.000 1.112 62 D HN 0.520 nan 8.370 nan 0.000 0.561 63 E N -0.949 119.263 120.200 0.021 0.000 2.265 63 E HA -0.168 4.182 4.350 0.000 0.000 0.196 63 E C 1.485 178.123 176.600 0.064 0.000 0.996 63 E CA 1.424 57.848 56.400 0.040 0.000 0.832 63 E CB -1.215 28.497 29.700 0.021 0.000 0.756 63 E HN 0.625 nan 8.360 nan 0.000 0.491 64 N N -1.641 117.096 118.700 0.062 0.000 2.322 64 N HA 0.211 4.951 4.740 0.000 0.000 0.194 64 N C -0.413 175.194 175.510 0.161 0.000 1.126 64 N CA 0.005 53.103 53.050 0.080 0.000 0.845 64 N CB 0.138 38.652 38.487 0.045 0.000 0.976 64 N HN 0.387 nan 8.380 nan 0.000 0.475 65 Y N 0.552 120.843 120.300 -0.015 0.000 4.032 65 Y HA -0.323 4.227 4.550 0.000 0.000 0.230 65 Y C -0.325 175.566 175.900 -0.016 0.000 1.202 65 Y CA 0.564 58.655 58.100 -0.015 0.000 1.878 65 Y CB -2.099 36.353 38.460 -0.013 0.000 1.586 65 Y HN 0.142 nan 8.280 nan 0.000 0.673 66 T N -0.823 113.722 114.554 -0.015 0.000 2.888 66 T HA 0.734 5.084 4.350 0.000 0.000 0.284 66 T C -2.748 171.898 174.700 -0.090 0.000 1.017 66 T CA -2.307 59.768 62.100 -0.042 0.000 1.022 66 T CB 2.794 71.660 68.868 -0.003 0.000 1.013 66 T HN -0.048 nan 8.240 nan 0.000 0.465 67 P HA 0.334 nan 4.420 nan 0.000 0.267 67 P C -0.578 176.668 177.300 -0.091 0.000 1.205 67 P CA -0.312 62.724 63.100 -0.106 0.000 0.765 67 P CB 0.059 31.707 31.700 -0.087 0.000 0.828 68 I N -0.275 120.231 120.570 -0.108 0.000 2.498 68 I HA 0.607 4.777 4.170 0.000 0.000 0.290 68 I C -0.438 175.585 176.117 -0.157 0.000 1.032 68 I CA -1.286 59.948 61.300 -0.109 0.000 1.073 68 I CB 2.748 40.697 38.000 -0.085 0.000 1.251 68 I HN 0.076 nan 8.210 nan 0.000 0.426 69 R N 4.613 124.998 120.500 -0.192 0.000 2.255 69 R HA 0.681 5.021 4.340 0.000 0.000 0.326 69 R C -0.550 175.489 176.300 -0.434 0.000 0.986 69 R CA 0.000 55.908 56.100 -0.320 0.000 0.847 69 R CB 1.257 31.375 30.300 -0.303 0.000 1.111 69 R HN 0.982 nan 8.270 nan 0.000 0.452 70 T N 0.156 114.370 114.554 -0.568 0.000 2.804 70 T HA 0.529 4.879 4.350 0.000 0.000 0.290 70 T C -1.095 173.091 174.700 -0.856 0.000 1.099 70 T CA -0.713 61.070 62.100 -0.528 0.000 1.011 70 T CB 1.180 69.928 68.868 -0.199 0.000 1.291 70 T HN 0.392 nan 8.240 nan 0.000 0.523 71 Y N 0.073 120.330 120.300 -0.071 0.000 2.553 71 Y HA 0.679 5.230 4.550 0.000 0.000 0.347 71 Y C -0.160 175.846 175.900 0.178 0.000 1.019 71 Y CA -0.901 57.234 58.100 0.059 0.000 1.032 71 Y CB 2.355 40.834 38.460 0.031 0.000 1.284 71 Y HN 0.993 nan 8.280 nan 0.000 0.466 72 Q N 0.345 120.377 119.800 0.388 0.000 2.472 72 Q HA 0.811 5.152 4.340 0.000 0.000 0.281 72 Q C -2.435 173.503 176.000 -0.104 0.000 0.997 72 Q CA -1.101 54.777 55.803 0.125 0.000 0.828 72 Q CB 2.870 31.622 28.738 0.023 0.000 1.443 72 Q HN 0.583 nan 8.270 nan 0.000 0.390 73 V N 0.563 120.221 119.914 -0.427 0.000 2.969 73 V HA 0.659 4.779 4.120 0.000 0.000 0.304 73 V C -1.851 174.026 176.094 -0.361 0.000 1.192 73 V CA -0.337 61.650 62.300 -0.522 0.000 0.962 73 V CB 2.199 33.372 31.823 -1.083 0.000 1.045 73 V HN 1.070 nan 8.190 nan 0.000 0.428 74 c N 6.642 125.102 118.600 -0.233 0.000 3.319 74 c HA 0.416 4.986 4.570 0.000 0.000 0.200 74 c C -0.190 173.831 174.090 -0.115 0.000 1.332 74 c CA -0.422 55.815 56.329 -0.153 0.000 1.170 74 c CB 0.090 42.539 42.510 -0.102 0.000 1.855 74 c HN 0.856 nan 8.230 nan 0.000 0.593 75 Q N 1.665 121.388 119.800 -0.129 0.000 3.035 75 Q HA 0.110 4.450 4.340 0.000 0.000 0.354 75 Q C 1.300 177.263 176.000 -0.062 0.000 1.247 75 Q CA 0.035 55.786 55.803 -0.086 0.000 1.068 75 Q CB 0.822 29.508 28.738 -0.088 0.000 1.424 75 Q HN 0.818 nan 8.270 nan 0.000 0.486 76 V N -2.943 116.941 119.914 -0.051 0.000 3.573 76 V HA -0.009 4.111 4.120 0.000 0.000 0.270 76 V C 1.632 177.714 176.094 -0.020 0.000 1.221 76 V CA 0.621 62.901 62.300 -0.032 0.000 1.163 76 V CB -0.446 31.361 31.823 -0.026 0.000 0.847 76 V HN 0.303 nan 8.190 nan 0.000 0.468 77 M N 0.328 119.915 119.600 -0.021 0.000 2.216 77 M HA 0.212 4.692 4.480 0.000 0.000 0.264 77 M C 0.857 177.152 176.300 -0.009 0.000 1.080 77 M CA 1.017 56.309 55.300 -0.014 0.000 1.153 77 M CB -0.268 32.323 32.600 -0.014 0.000 1.356 77 M HN 0.459 nan 8.290 nan 0.000 0.432 78 E N 1.769 121.962 120.200 -0.011 0.000 2.266 78 E HA 0.264 4.615 4.350 0.000 0.000 0.277 78 E C -2.168 174.431 176.600 -0.002 0.000 1.018 78 E CA -1.775 54.622 56.400 -0.005 0.000 0.840 78 E CB 1.010 30.706 29.700 -0.005 0.000 1.082 78 E HN 0.138 nan 8.360 nan 0.000 0.395 79 P HA 0.098 nan 4.420 nan 0.000 0.278 79 P C -0.462 176.847 177.300 0.015 0.000 1.266 79 P CA -0.413 62.693 63.100 0.009 0.000 0.807 79 P CB 0.502 32.208 31.700 0.010 0.000 1.094 80 N N -1.992 116.721 118.700 0.022 0.000 2.735 80 N HA -0.126 4.614 4.740 0.000 0.000 0.248 80 N C -0.288 175.245 175.510 0.039 0.000 1.083 80 N CA 0.792 53.861 53.050 0.032 0.000 0.703 80 N CB -1.290 37.214 38.487 0.029 0.000 1.005 80 N HN 0.517 nan 8.380 nan 0.000 0.550 81 Q N 0.643 120.462 119.800 0.032 0.000 2.337 81 Q HA 0.201 4.542 4.340 0.000 0.000 0.270 81 Q C 0.643 176.684 176.000 0.069 0.000 1.002 81 Q CA 0.456 56.279 55.803 0.033 0.000 0.888 81 Q CB 0.694 29.432 28.738 -0.001 0.000 1.222 81 Q HN 0.258 nan 8.270 nan 0.000 0.400 82 N N 2.855 121.620 118.700 0.108 0.000 2.673 82 N HA 0.065 4.805 4.740 0.000 0.000 0.265 82 N C -1.483 174.214 175.510 0.311 0.000 1.709 82 N CA -0.185 52.986 53.050 0.201 0.000 0.792 82 N CB 0.320 38.941 38.487 0.222 0.000 1.286 82 N HN 0.328 nan 8.380 nan 0.000 0.506 83 N N 0.793 119.622 118.700 0.215 0.000 2.422 83 N HA 0.205 4.945 4.740 0.000 0.000 0.264 83 N C -0.754 175.053 175.510 0.494 0.000 1.063 83 N CA 0.090 53.327 53.050 0.311 0.000 0.959 83 N CB 0.725 39.251 38.487 0.065 0.000 1.087 83 N HN 0.264 nan 8.380 nan 0.000 0.483 84 W N 1.785 123.274 121.300 0.314 0.000 2.606 84 W HA 0.544 5.205 4.660 0.000 0.000 0.332 84 W C -0.264 176.275 176.519 0.033 0.000 1.052 84 W CA -0.693 56.734 57.345 0.136 0.000 1.223 84 W CB 1.033 30.435 29.460 -0.096 0.000 1.383 84 W HN 0.220 nan 8.180 nan 0.000 0.524 85 L N 3.892 125.048 121.223 -0.112 0.000 2.409 85 L HA 0.588 4.929 4.340 0.000 0.000 0.272 85 L C -0.772 175.995 176.870 -0.172 0.000 0.980 85 L CA -0.952 53.732 54.840 -0.260 0.000 0.826 85 L CB 1.440 42.963 42.059 -0.894 0.000 1.268 85 L HN 0.465 nan 8.230 nan 0.000 0.407 86 R N 2.356 122.768 120.500 -0.147 0.000 2.599 86 R HA 0.645 4.985 4.340 0.000 0.000 0.295 86 R C -0.456 175.566 176.300 -0.463 0.000 0.963 86 R CA -0.122 55.825 56.100 -0.254 0.000 0.883 86 R CB 1.627 31.829 30.300 -0.164 0.000 1.171 86 R HN 0.860 nan 8.270 nan 0.000 0.450 87 T N 0.603 114.703 114.554 -0.755 0.000 2.754 87 T HA 0.115 4.465 4.350 0.000 0.000 0.286 87 T C 0.654 175.089 174.700 -0.442 0.000 0.997 87 T CA -0.805 60.506 62.100 -1.316 0.000 0.982 87 T CB 0.396 68.630 68.868 -1.056 0.000 1.027 87 T HN 0.715 nan 8.240 nan 0.000 0.529 88 N N -0.663 117.859 118.700 -0.296 0.000 2.326 88 N HA -0.042 4.698 4.740 0.000 0.000 0.239 88 N C -0.645 174.910 175.510 0.076 0.000 1.301 88 N CA -0.632 52.479 53.050 0.101 0.000 0.909 88 N CB 0.062 38.660 38.487 0.185 0.000 1.156 88 N HN 0.879 nan 8.380 nan 0.000 0.462 89 W N 0.993 122.245 121.300 -0.080 0.000 2.381 89 W HA 0.320 4.980 4.660 0.000 0.000 0.321 89 W C -0.558 175.723 176.519 -0.397 0.000 1.407 89 W CA -0.471 56.572 57.345 -0.505 0.000 1.274 89 W CB -0.077 29.149 29.460 -0.390 0.000 1.310 89 W HN 0.376 nan 8.180 nan 0.000 0.551 90 I N 7.394 127.233 120.570 -1.217 0.000 2.307 90 I HA 0.112 4.282 4.170 0.000 0.000 0.289 90 I C 0.409 175.668 176.117 -1.431 0.000 1.021 90 I CA -0.772 59.850 61.300 -1.131 0.000 1.224 90 I CB 0.650 37.921 38.000 -1.215 0.000 1.376 90 I HN 0.413 nan 8.210 nan 0.000 0.470 91 S N 4.909 119.889 115.700 -1.199 0.000 2.505 91 S HA 0.142 4.612 4.470 0.000 0.000 0.276 91 S C 1.011 175.399 174.600 -0.355 0.000 1.274 91 S CA -0.770 56.897 58.200 -0.888 0.000 1.053 91 S CB 1.048 63.951 63.200 -0.495 0.000 0.919 91 S HN 0.834 nan 8.310 nan 0.000 0.490 92 K N 3.062 123.345 120.400 -0.196 0.000 2.288 92 K HA 0.230 4.550 4.320 0.000 0.000 0.201 92 K C 1.387 177.912 176.600 -0.125 0.000 1.048 92 K CA 0.513 56.756 56.287 -0.074 0.000 0.956 92 K CB -0.965 31.488 32.500 -0.078 0.000 0.746 92 K HN 1.003 nan 8.250 nan 0.000 0.461 93 G N 2.167 110.915 108.800 -0.086 0.000 2.591 93 G HA2 -0.362 3.598 3.960 0.000 0.000 0.298 93 G HA3 -0.362 3.598 3.960 0.000 0.000 0.298 93 G C 0.160 174.995 174.900 -0.109 0.000 1.195 93 G CA 0.360 45.433 45.100 -0.044 0.000 0.989 93 G HN 0.422 nan 8.290 nan 0.000 0.551 94 N N 2.494 121.121 118.700 -0.122 0.000 2.313 94 N HA 0.394 5.134 4.740 0.000 0.000 0.207 94 N C 0.824 176.061 175.510 -0.455 0.000 1.141 94 N CA 0.754 53.713 53.050 -0.153 0.000 0.830 94 N CB 0.373 38.880 38.487 0.034 0.000 1.008 94 N HN 0.915 nan 8.380 nan 0.000 0.481 95 A N 0.516 122.834 122.820 -0.836 0.000 2.440 95 A HA 0.149 4.469 4.320 0.000 0.000 0.251 95 A C 1.040 178.348 177.584 -0.459 0.000 1.089 95 A CA 0.024 51.406 52.037 -1.092 0.000 0.779 95 A CB 0.923 19.339 19.000 -0.974 0.000 1.022 95 A HN 0.082 nan 8.150 nan 0.000 0.492 96 Q N 1.076 120.692 119.800 -0.307 0.000 2.453 96 Q HA 0.162 4.502 4.340 0.000 0.000 0.192 96 Q C 0.030 175.908 176.000 -0.204 0.000 0.965 96 Q CA 0.260 55.950 55.803 -0.188 0.000 0.836 96 Q CB -0.251 28.428 28.738 -0.099 0.000 1.069 96 Q HN 0.746 nan 8.270 nan 0.000 0.594 97 R N 1.272 121.681 120.500 -0.152 0.000 2.442 97 R HA 0.367 4.707 4.340 0.000 0.000 0.291 97 R C 0.027 176.177 176.300 -0.250 0.000 1.069 97 R CA 0.152 56.109 56.100 -0.239 0.000 1.022 97 R CB -0.029 30.144 30.300 -0.212 0.000 0.976 97 R HN 0.313 nan 8.270 nan 0.000 0.443 98 I N 3.376 123.695 120.570 -0.418 0.000 2.474 98 I HA 0.355 4.525 4.170 0.000 0.000 0.294 98 I C -0.433 175.347 176.117 -0.562 0.000 1.005 98 I CA -0.787 60.307 61.300 -0.343 0.000 1.113 98 I CB 1.277 39.063 38.000 -0.357 0.000 1.289 98 I HN 0.266 nan 8.210 nan 0.000 0.436 99 F N 4.657 124.368 119.950 -0.399 0.000 2.450 99 F HA 0.556 5.083 4.527 0.000 0.000 0.332 99 F C -0.055 175.430 175.800 -0.526 0.000 1.093 99 F CA -0.793 56.869 58.000 -0.564 0.000 1.003 99 F CB 1.855 40.300 39.000 -0.925 0.000 1.151 99 F HN -0.038 nan 8.300 nan 0.000 0.474 100 V N 2.380 122.245 119.914 -0.081 0.000 2.407 100 V HA 0.308 4.428 4.120 0.000 0.000 0.291 100 V C -0.562 175.658 176.094 0.210 0.000 1.018 100 V CA -0.863 61.485 62.300 0.079 0.000 0.842 100 V CB 1.514 33.381 31.823 0.073 0.000 0.996 100 V HN 0.746 nan 8.190 nan 0.000 0.426 101 E N 5.215 125.623 120.200 0.348 0.000 2.158 101 E HA 0.621 4.971 4.350 0.000 0.000 0.271 101 E C -1.548 175.246 176.600 0.323 0.000 0.911 101 E CA -0.598 56.015 56.400 0.355 0.000 0.767 101 E CB 1.432 31.379 29.700 0.412 0.000 1.120 101 E HN 0.619 nan 8.360 nan 0.000 0.405 102 L N 4.242 125.661 121.223 0.327 0.000 2.322 102 L HA 0.522 4.862 4.340 0.000 0.000 0.281 102 L C -0.238 176.904 176.870 0.452 0.000 1.014 102 L CA -0.825 54.242 54.840 0.378 0.000 0.815 102 L CB 1.648 43.937 42.059 0.383 0.000 1.247 102 L HN 0.357 nan 8.230 nan 0.000 0.421 103 K N 4.212 124.841 120.400 0.382 0.000 2.292 103 K HA 0.751 5.071 4.320 0.000 0.000 0.257 103 K C -1.209 175.604 176.600 0.355 0.000 0.940 103 K CA -0.497 55.959 56.287 0.281 0.000 0.811 103 K CB 2.091 34.671 32.500 0.134 0.000 1.120 103 K HN 0.454 nan 8.250 nan 0.000 0.428 104 F N -1.749 118.272 119.950 0.119 0.000 2.741 104 F HA 0.503 5.030 4.527 0.000 0.000 0.311 104 F C -0.889 174.973 175.800 0.103 0.000 1.149 104 F CA -1.085 56.986 58.000 0.118 0.000 0.930 104 F CB 1.248 40.373 39.000 0.208 0.000 1.312 104 F HN 0.393 nan 8.300 nan 0.000 0.450 105 T N 0.502 115.168 114.554 0.186 0.000 2.912 105 T HA 0.801 5.151 4.350 0.000 0.000 0.288 105 T C -1.722 173.134 174.700 0.260 0.000 1.030 105 T CA -0.752 61.410 62.100 0.104 0.000 1.020 105 T CB 1.930 70.823 68.868 0.042 0.000 1.056 105 T HN 0.909 nan 8.240 nan 0.000 0.480 106 L N 2.065 123.417 121.223 0.214 0.000 2.555 106 L HA 0.496 4.837 4.340 0.000 0.000 0.264 106 L C -0.651 176.295 176.870 0.127 0.000 0.972 106 L CA -0.630 54.350 54.840 0.233 0.000 0.876 106 L CB 1.718 44.015 42.059 0.396 0.000 1.216 106 L HN 0.626 nan 8.230 nan 0.000 0.415 107 R N 1.959 122.506 120.500 0.078 0.000 2.543 107 R HA 0.176 4.516 4.340 0.000 0.000 0.277 107 R C -0.158 176.171 176.300 0.049 0.000 1.074 107 R CA -0.333 55.795 56.100 0.047 0.000 1.076 107 R CB 0.392 30.707 30.300 0.024 0.000 0.993 107 R HN 0.567 nan 8.270 nan 0.000 0.459 108 D N 1.196 121.619 120.400 0.038 0.000 2.425 108 D HA -0.049 4.591 4.640 0.000 0.000 0.247 108 D C 0.529 176.845 176.300 0.026 0.000 1.147 108 D CA -0.037 53.983 54.000 0.035 0.000 0.879 108 D CB 0.883 41.699 40.800 0.027 0.000 1.179 108 D HN 0.442 nan 8.370 nan 0.000 0.456 109 c N 3.385 122.001 118.600 0.026 0.000 2.437 109 c HA -0.072 4.498 4.570 0.000 0.000 0.283 109 c C 2.208 176.306 174.090 0.013 0.000 1.424 109 c CA -0.243 56.097 56.329 0.018 0.000 1.782 109 c CB -1.118 41.404 42.510 0.020 0.000 1.833 109 c HN 0.633 nan 8.230 nan 0.000 0.532 110 N N 1.581 120.290 118.700 0.014 0.000 2.223 110 N HA -0.104 4.637 4.740 0.000 0.000 0.185 110 N C 1.898 177.413 175.510 0.008 0.000 1.016 110 N CA 1.803 54.859 53.050 0.011 0.000 0.863 110 N CB -0.410 38.084 38.487 0.011 0.000 0.983 110 N HN 0.683 nan 8.380 nan 0.000 0.429 111 S N -0.332 115.373 115.700 0.009 0.000 2.607 111 S HA 0.091 4.561 4.470 0.000 0.000 0.224 111 S C 0.757 175.359 174.600 0.003 0.000 0.969 111 S CA 0.122 58.326 58.200 0.006 0.000 0.927 111 S CB -0.181 63.023 63.200 0.007 0.000 0.772 111 S HN 0.196 nan 8.310 nan 0.000 0.533 112 L N 2.000 123.225 121.223 0.003 0.000 2.725 112 L HA 0.458 4.798 4.340 0.000 0.000 0.270 112 L C -2.488 174.382 176.870 0.001 0.000 1.422 112 L CA -1.296 53.544 54.840 0.000 0.000 0.770 112 L CB 0.871 42.928 42.059 -0.002 0.000 1.081 112 L HN 0.118 nan 8.230 nan 0.000 0.527 117 G N 1.062 109.867 108.800 0.007 0.000 2.194 117 G HA2 -0.330 3.630 3.960 0.000 0.000 0.236 117 G HA3 -0.330 3.630 3.960 0.000 0.000 0.236 117 G C 0.716 175.623 174.900 0.011 0.000 0.987 117 G CA 0.960 46.066 45.100 0.009 0.000 0.635 117 G HN 1.045 nan 8.290 nan 0.000 0.520 118 T N -2.739 111.821 114.554 0.009 0.000 3.022 118 T HA 0.376 4.726 4.350 0.000 0.000 0.250 118 T C 1.491 176.197 174.700 0.010 0.000 1.060 118 T CA 0.833 62.939 62.100 0.010 0.000 1.013 118 T CB 0.077 68.950 68.868 0.007 0.000 0.982 118 T HN 1.105 nan 8.240 nan 0.000 0.508 119 c N 3.226 121.831 118.600 0.009 0.000 2.644 119 c HA 0.532 5.103 4.570 0.000 0.000 0.417 119 c C 0.099 174.200 174.090 0.020 0.000 1.304 119 c CA -0.607 55.728 56.329 0.010 0.000 2.035 119 c CB -0.406 42.109 42.510 0.009 0.000 2.673 119 c HN 0.400 nan 8.230 nan 0.000 0.602 120 K N 3.895 124.311 120.400 0.025 0.000 2.281 120 K HA 0.352 4.672 4.320 0.000 0.000 0.242 120 K C -0.214 176.421 176.600 0.057 0.000 0.971 120 K CA -0.387 55.925 56.287 0.040 0.000 0.834 120 K CB 1.619 34.146 32.500 0.045 0.000 1.181 120 K HN 0.702 nan 8.250 nan 0.000 0.435 121 E N 0.482 120.723 120.200 0.068 0.000 2.651 121 E HA 0.056 4.406 4.350 0.000 0.000 0.208 121 E C -0.465 176.207 176.600 0.120 0.000 0.997 121 E CA -0.088 56.368 56.400 0.093 0.000 1.020 121 E CB 1.029 30.774 29.700 0.075 0.000 1.052 121 E HN 0.685 nan 8.360 nan 0.000 0.465 122 T N -2.049 112.574 114.554 0.115 0.000 2.865 122 T HA 0.685 5.035 4.350 0.000 0.000 0.294 122 T C -0.652 174.163 174.700 0.192 0.000 1.119 122 T CA -0.991 61.166 62.100 0.095 0.000 1.007 122 T CB 1.384 70.251 68.868 -0.002 0.000 1.225 122 T HN 0.093 nan 8.240 nan 0.000 0.515 123 F N -0.904 119.036 119.950 -0.017 0.000 2.664 123 F HA 0.807 5.334 4.527 0.000 0.000 0.317 123 F C -1.189 174.594 175.800 -0.028 0.000 1.108 123 F CA -1.302 56.699 58.000 0.003 0.000 0.957 123 F CB 1.310 40.352 39.000 0.069 0.000 1.365 123 F HN 0.470 nan 8.300 nan 0.000 0.475 124 N N 1.676 120.433 118.700 0.095 0.000 2.399 124 N HA 0.475 5.215 4.740 0.000 0.000 0.295 124 N C -1.757 173.733 175.510 -0.033 0.000 1.048 124 N CA -0.484 52.506 53.050 -0.100 0.000 0.886 124 N CB 2.391 40.830 38.487 -0.079 0.000 1.185 124 N HN 0.735 nan 8.380 nan 0.000 0.487 125 L N 2.818 123.922 121.223 -0.198 0.000 2.282 125 L HA 0.484 4.824 4.340 0.000 0.000 0.288 125 L C -1.401 175.331 176.870 -0.232 0.000 1.033 125 L CA -0.298 54.477 54.840 -0.109 0.000 0.807 125 L CB 0.141 42.165 42.059 -0.058 0.000 1.209 125 L HN 0.413 nan 8.230 nan 0.000 0.423 126 Y N 4.319 124.573 120.300 -0.076 0.000 2.602 126 Y HA 0.647 5.197 4.550 0.000 0.000 0.342 126 Y C -0.790 175.295 175.900 0.308 0.000 1.029 126 Y CA -0.392 57.792 58.100 0.140 0.000 1.080 126 Y CB 1.925 40.492 38.460 0.178 0.000 1.284 126 Y HN 0.605 nan 8.280 nan 0.000 0.485 127 Y N -0.525 120.040 120.300 0.442 0.000 2.597 127 Y HA 0.709 5.259 4.550 0.000 0.000 0.340 127 Y C -2.373 173.724 175.900 0.329 0.000 1.097 127 Y CA -1.666 56.660 58.100 0.377 0.000 1.037 127 Y CB 1.835 40.399 38.460 0.173 0.000 1.305 127 Y HN 0.556 nan 8.280 nan 0.000 0.463 128 Y N 1.839 122.111 120.300 -0.047 0.000 2.361 128 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 128 Y C -1.172 174.725 175.900 -0.005 0.000 1.044 128 Y CA -1.254 56.634 58.100 -0.352 0.000 1.085 128 Y CB 1.852 39.797 38.460 -0.859 0.000 1.194 128 Y HN 0.854 nan 8.280 nan 0.000 0.438 129 E N 3.309 123.186 120.200 -0.538 0.000 2.338 129 E HA 0.435 4.786 4.350 0.000 0.000 0.272 129 E C -0.721 175.454 176.600 -0.708 0.000 1.029 129 E CA -0.148 56.021 56.400 -0.384 0.000 0.872 129 E CB 1.475 31.042 29.700 -0.222 0.000 1.015 129 E HN 0.598 nan 8.360 nan 0.000 0.417 130 T N 1.400 115.774 114.554 -0.300 0.000 2.942 130 T HA 0.072 4.422 4.350 0.000 0.000 0.327 130 T C -0.292 174.412 174.700 0.007 0.000 1.360 130 T CA -0.732 61.219 62.100 -0.248 0.000 1.055 130 T CB 1.312 70.024 68.868 -0.260 0.000 1.261 130 T HN 0.287 nan 8.240 nan 0.000 0.485 131 D N 1.129 121.455 120.400 -0.124 0.000 2.269 131 D HA 0.135 4.775 4.640 0.000 0.000 0.208 131 D C 0.215 176.568 176.300 0.090 0.000 0.963 131 D CA 1.502 55.543 54.000 0.068 0.000 0.864 131 D CB 0.128 40.989 40.800 0.101 0.000 0.936 131 D HN 0.657 nan 8.370 nan 0.000 0.505 132 Y N -2.400 117.704 120.300 -0.326 0.000 2.638 132 Y HA 0.376 4.926 4.550 0.000 0.000 0.335 132 Y C -0.708 174.477 175.900 -1.191 0.000 1.155 132 Y CA -1.690 55.817 58.100 -0.989 0.000 1.046 132 Y CB 0.455 38.596 38.460 -0.533 0.000 1.303 132 Y HN -0.408 nan 8.280 nan 0.000 0.460 133 D N 2.313 121.955 120.400 -1.262 0.000 2.412 133 D HA 0.179 4.819 4.640 0.000 0.000 0.257 133 D C 0.400 176.672 176.300 -0.048 0.000 1.217 133 D CA 0.820 54.511 54.000 -0.515 0.000 0.897 133 D CB 1.044 41.707 40.800 -0.228 0.000 1.132 133 D HN 0.829 nan 8.370 nan 0.000 0.493 134 T N 0.570 115.169 114.554 0.074 0.000 2.990 134 T HA 0.580 4.930 4.350 0.000 0.000 0.296 134 T C 1.062 175.810 174.700 0.080 0.000 1.189 134 T CA -0.472 61.682 62.100 0.089 0.000 0.938 134 T CB -0.153 68.739 68.868 0.039 0.000 1.994 134 T HN 0.281 nan 8.240 nan 0.000 0.584 135 G N -0.158 108.664 108.800 0.036 0.000 2.614 135 G HA2 0.302 4.262 3.960 0.000 0.000 0.239 135 G HA3 0.302 4.262 3.960 0.000 0.000 0.239 135 G C 0.878 175.765 174.900 -0.021 0.000 1.240 135 G CA -0.358 44.747 45.100 0.007 0.000 0.842 135 G HN 0.942 nan 8.290 nan 0.000 0.584 136 R N 0.102 120.595 120.500 -0.011 0.000 2.189 136 R HA -0.014 4.326 4.340 0.000 0.000 0.218 136 R C 0.921 177.181 176.300 -0.067 0.000 1.074 136 R CA 0.760 56.847 56.100 -0.021 0.000 0.991 136 R CB -0.078 30.235 30.300 0.020 0.000 0.883 136 R HN 0.473 nan 8.270 nan 0.000 0.457 137 N N 1.632 120.289 118.700 -0.071 0.000 2.426 137 N HA 0.180 4.920 4.740 0.000 0.000 0.257 137 N C -0.936 174.493 175.510 -0.135 0.000 1.002 137 N CA -0.410 52.582 53.050 -0.097 0.000 0.942 137 N CB 0.930 39.372 38.487 -0.075 0.000 1.112 137 N HN 0.135 nan 8.380 nan 0.000 0.499 138 I N 1.574 122.042 120.570 -0.171 0.000 2.603 138 I HA 0.373 4.543 4.170 0.000 0.000 0.300 138 I C 0.646 176.623 176.117 -0.234 0.000 1.017 138 I CA -1.071 60.118 61.300 -0.185 0.000 1.098 138 I CB 2.122 40.041 38.000 -0.136 0.000 1.279 138 I HN 0.366 nan 8.210 nan 0.000 0.437 139 R N 3.150 123.497 120.500 -0.256 0.000 2.491 139 R HA 0.088 4.428 4.340 0.000 0.000 0.283 139 R C 0.710 176.798 176.300 -0.353 0.000 1.072 139 R CA 0.009 55.930 56.100 -0.298 0.000 1.048 139 R CB 0.725 30.877 30.300 -0.246 0.000 0.983 139 R HN 0.651 nan 8.270 nan 0.000 0.450 140 E N 2.146 122.019 120.200 -0.545 0.000 2.338 140 E HA -0.163 4.187 4.350 0.000 0.000 0.197 140 E C 0.839 177.225 176.600 -0.357 0.000 1.007 140 E CA 0.846 56.768 56.400 -0.797 0.000 0.849 140 E CB 0.110 29.098 29.700 -1.187 0.000 0.774 140 E HN 0.597 nan 8.360 nan 0.000 0.506 141 N N 0.551 119.102 118.700 -0.249 0.000 2.309 141 N HA -0.093 4.647 4.740 0.000 0.000 0.182 141 N C 1.419 176.845 175.510 -0.140 0.000 1.018 141 N CA 0.758 53.720 53.050 -0.146 0.000 0.876 141 N CB -0.009 38.398 38.487 -0.132 0.000 0.972 141 N HN 0.164 nan 8.380 nan 0.000 0.434 142 L N -0.975 120.099 121.223 -0.248 0.000 2.492 142 L HA 0.057 4.397 4.340 0.000 0.000 0.223 142 L C -0.101 176.537 176.870 -0.387 0.000 1.132 142 L CA 0.153 54.745 54.840 -0.414 0.000 0.850 142 L CB -0.216 41.335 42.059 -0.846 0.000 0.966 142 L HN 0.104 nan 8.230 nan 0.000 0.454 143 Y N -0.315 119.848 120.300 -0.229 0.000 2.309 143 Y HA 0.230 4.780 4.550 0.000 0.000 0.327 143 Y C 0.272 176.267 175.900 0.159 0.000 1.172 143 Y CA -0.352 57.740 58.100 -0.014 0.000 1.280 143 Y CB 0.941 39.409 38.460 0.013 0.000 1.234 143 Y HN -0.362 nan 8.280 nan 0.000 0.512 144 V N 4.647 124.698 119.914 0.228 0.000 2.370 144 V HA 0.202 4.322 4.120 0.000 0.000 0.283 144 V C -0.047 176.222 176.094 0.292 0.000 1.023 144 V CA -1.529 60.858 62.300 0.145 0.000 0.857 144 V CB 1.243 32.942 31.823 -0.206 0.000 0.985 144 V HN 0.594 nan 8.190 nan 0.000 0.443 145 K N 3.757 124.249 120.400 0.152 0.000 2.416 145 K HA 0.291 4.611 4.320 0.000 0.000 0.283 145 K C 0.544 177.096 176.600 -0.081 0.000 1.037 145 K CA -0.089 56.022 56.287 -0.294 0.000 0.995 145 K CB 0.639 32.908 32.500 -0.385 0.000 0.938 145 K HN 0.606 nan 8.250 nan 0.000 0.475 146 I N 1.860 122.365 120.570 -0.108 0.000 2.364 146 I HA -0.002 4.168 4.170 0.000 0.000 0.241 146 I C 0.519 176.558 176.117 -0.131 0.000 1.082 146 I CA 0.604 61.865 61.300 -0.066 0.000 1.401 146 I CB 0.160 38.115 38.000 -0.075 0.000 1.126 146 I HN 0.674 nan 8.210 nan 0.000 0.429 147 D N -1.393 118.891 120.400 -0.194 0.000 2.694 147 D HA 0.196 4.836 4.640 0.000 0.000 0.260 147 D C -1.125 175.033 176.300 -0.237 0.000 1.250 147 D CA -0.334 53.557 54.000 -0.182 0.000 0.763 147 D CB 1.682 42.399 40.800 -0.138 0.000 1.311 147 D HN -0.215 nan 8.370 nan 0.000 0.420 148 T N 1.516 115.952 114.554 -0.198 0.000 2.851 148 T HA 0.417 4.767 4.350 0.000 0.000 0.298 148 T C 0.156 174.691 174.700 -0.274 0.000 0.977 148 T CA -0.346 61.623 62.100 -0.218 0.000 1.126 148 T CB 0.273 69.061 68.868 -0.134 0.000 0.916 148 T HN 0.137 nan 8.240 nan 0.000 0.529 149 I N 2.811 123.095 120.570 -0.478 0.000 2.354 149 I HA 0.639 4.809 4.170 0.000 0.000 0.292 149 I C 0.290 176.151 176.117 -0.427 0.000 0.989 149 I CA -0.930 60.005 61.300 -0.609 0.000 1.188 149 I CB 0.831 38.055 38.000 -1.293 0.000 1.342 149 I HN 0.674 nan 8.210 nan 0.000 0.457 150 A N 4.633 127.398 122.820 -0.092 0.000 2.413 150 A HA 0.907 5.227 4.320 0.000 0.000 0.307 150 A C -0.167 177.631 177.584 0.356 0.000 1.087 150 A CA -0.603 51.500 52.037 0.110 0.000 0.750 150 A CB 1.588 20.623 19.000 0.059 0.000 1.296 150 A HN 0.794 nan 8.150 nan 0.000 0.423 151 A N 0.825 123.856 122.820 0.351 0.000 2.346 151 A HA 0.511 4.831 4.320 0.000 0.000 0.252 151 A C -0.137 177.507 177.584 0.100 0.000 1.089 151 A CA -0.294 51.873 52.037 0.218 0.000 0.797 151 A CB -0.211 18.883 19.000 0.156 0.000 1.047 151 A HN 0.807 nan 8.150 nan 0.000 0.494 152 D N 1.006 121.419 120.400 0.023 0.000 2.419 152 D HA 0.098 4.738 4.640 0.000 0.000 0.236 152 D C 0.609 176.923 176.300 0.023 0.000 1.165 152 D CA 0.256 54.265 54.000 0.015 0.000 0.882 152 D CB 0.417 41.208 40.800 -0.016 0.000 1.201 152 D HN 0.525 nan 8.370 nan 0.000 0.443 153 E N 0.615 120.828 120.200 0.021 0.000 2.442 153 E HA 0.130 4.481 4.350 0.000 0.000 0.262 153 E C -0.569 176.039 176.600 0.014 0.000 1.004 153 E CA 0.452 56.864 56.400 0.019 0.000 0.928 153 E CB 0.664 30.374 29.700 0.016 0.000 0.937 153 E HN 0.305 nan 8.360 nan 0.000 0.446 167 L N 3.203 124.380 121.223 -0.076 0.000 2.322 167 L HA 0.404 4.744 4.340 0.000 0.000 0.279 167 L C -0.023 176.735 176.870 -0.188 0.000 1.036 167 L CA -0.746 54.020 54.840 -0.123 0.000 0.807 167 L CB 1.083 43.096 42.059 -0.075 0.000 1.226 167 L HN 0.032 nan 8.230 nan 0.000 0.433 168 N N 1.198 119.670 118.700 -0.381 0.000 2.499 168 N HA 0.293 5.033 4.740 0.000 0.000 0.281 168 N C -0.748 174.531 175.510 -0.386 0.000 1.098 168 N CA -0.168 52.584 53.050 -0.497 0.000 0.979 168 N CB 1.692 39.581 38.487 -0.998 0.000 1.121 168 N HN 0.514 nan 8.380 nan 0.000 0.466 169 T N 1.720 116.204 114.554 -0.117 0.000 2.840 169 T HA 0.287 4.637 4.350 0.000 0.000 0.287 169 T C -0.532 174.270 174.700 0.171 0.000 0.991 169 T CA -0.685 61.454 62.100 0.066 0.000 0.964 169 T CB 1.585 70.485 68.868 0.053 0.000 0.954 169 T HN 0.268 nan 8.240 nan 0.000 0.438 170 E N 2.356 122.743 120.200 0.312 0.000 2.234 170 E HA 0.536 4.886 4.350 0.000 0.000 0.266 170 E C -0.986 175.749 176.600 0.225 0.000 0.877 170 E CA -0.632 55.930 56.400 0.270 0.000 0.758 170 E CB 2.729 32.625 29.700 0.327 0.000 1.170 170 E HN 0.314 nan 8.360 nan 0.000 0.415 171 V N 3.748 123.768 119.914 0.178 0.000 2.555 171 V HA 0.527 4.647 4.120 0.000 0.000 0.302 171 V C -0.075 176.097 176.094 0.130 0.000 1.038 171 V CA -0.841 61.573 62.300 0.191 0.000 0.887 171 V CB 1.783 33.743 31.823 0.229 0.000 0.991 171 V HN 0.426 nan 8.190 nan 0.000 0.434 172 R N 2.855 123.410 120.500 0.091 0.000 2.686 172 R HA 0.506 4.846 4.340 0.000 0.000 0.283 172 R C -0.563 175.665 176.300 -0.120 0.000 0.978 172 R CA -0.687 55.404 56.100 -0.014 0.000 0.897 172 R CB 2.575 32.840 30.300 -0.059 0.000 1.192 172 R HN 1.008 nan 8.270 nan 0.000 0.457 173 E N 3.514 123.564 120.200 -0.250 0.000 2.179 173 E HA 0.649 4.999 4.350 0.000 0.000 0.275 173 E C -0.271 176.047 176.600 -0.470 0.000 0.945 173 E CA -0.789 55.272 56.400 -0.566 0.000 0.792 173 E CB 1.504 30.600 29.700 -1.007 0.000 1.125 173 E HN 0.569 nan 8.360 nan 0.000 0.397 174 I N -0.822 119.419 120.570 -0.549 0.000 3.145 174 I HA 0.891 5.061 4.170 0.000 0.000 0.313 174 I C 0.317 176.132 176.117 -0.504 0.000 1.122 174 I CA -0.523 60.453 61.300 -0.540 0.000 0.987 174 I CB 1.894 39.441 38.000 -0.754 0.000 1.236 174 I HN 0.908 nan 8.210 nan 0.000 0.453 175 G N 2.296 110.835 108.800 -0.435 0.000 2.685 175 G HA2 -0.056 3.904 3.960 0.000 0.000 0.387 175 G HA3 -0.056 3.904 3.960 0.000 0.000 0.387 175 G C -3.083 171.676 174.900 -0.236 0.000 1.324 175 G CA -0.757 44.143 45.100 -0.333 0.000 0.878 175 G HN 0.716 nan 8.290 nan 0.000 0.527 176 P HA 0.465 nan 4.420 nan 0.000 0.268 176 P C 0.198 177.396 177.300 -0.170 0.000 1.205 176 P CA -0.213 62.778 63.100 -0.182 0.000 0.771 176 P CB 0.407 32.029 31.700 -0.130 0.000 0.858 177 L N 1.471 122.577 121.223 -0.196 0.000 2.357 177 L HA 0.257 4.597 4.340 0.000 0.000 0.273 177 L C 1.620 178.427 176.870 -0.105 0.000 1.080 177 L CA -0.239 54.508 54.840 -0.155 0.000 0.803 177 L CB 1.173 43.103 42.059 -0.215 0.000 1.174 177 L HN 0.437 nan 8.230 nan 0.000 0.443 178 S N 0.248 115.903 115.700 -0.074 0.000 2.421 178 S HA 0.047 4.517 4.470 0.000 0.000 0.224 178 S C 0.776 175.351 174.600 -0.043 0.000 1.035 178 S CA 0.015 58.182 58.200 -0.055 0.000 0.953 178 S CB 0.067 63.240 63.200 -0.046 0.000 0.810 178 S HN 0.472 nan 8.310 nan 0.000 0.497 179 K N 1.265 121.638 120.400 -0.045 0.000 2.107 179 K HA 0.617 4.937 4.320 0.000 0.000 0.251 179 K C 1.375 177.984 176.600 0.015 0.000 1.012 179 K CA 0.544 56.821 56.287 -0.017 0.000 0.920 179 K CB 0.343 32.816 32.500 -0.045 0.000 1.033 179 K HN 0.145 nan 8.250 nan 0.000 0.478 180 K N 0.553 121.003 120.400 0.082 0.000 2.288 180 K HA 0.100 4.420 4.320 0.000 0.000 0.201 180 K C 0.926 177.572 176.600 0.077 0.000 1.048 180 K CA 1.602 57.958 56.287 0.115 0.000 0.956 180 K CB -0.470 32.158 32.500 0.214 0.000 0.746 180 K HN 0.738 nan 8.250 nan 0.000 0.461 181 G N -1.220 107.647 108.800 0.111 0.000 2.788 181 G HA2 0.690 4.651 3.960 0.000 0.000 0.293 181 G HA3 0.690 4.651 3.960 0.000 0.000 0.293 181 G C -1.082 173.794 174.900 -0.041 0.000 1.392 181 G CA -0.231 44.722 45.100 -0.246 0.000 0.810 181 G HN 0.826 nan 8.290 nan 0.000 0.508 182 F N -2.340 117.242 119.950 -0.613 0.000 2.719 182 F HA 0.726 5.253 4.527 0.000 0.000 0.309 182 F C -2.200 173.331 175.800 -0.448 0.000 1.138 182 F CA -1.823 55.957 58.000 -0.366 0.000 0.943 182 F CB 1.098 40.014 39.000 -0.140 0.000 1.304 182 F HN 0.500 nan 8.300 nan 0.000 0.445 183 Y N 2.005 122.323 120.300 0.030 0.000 2.457 183 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 183 Y C -0.299 175.691 175.900 0.149 0.000 1.119 183 Y CA -1.079 57.006 58.100 -0.025 0.000 1.143 183 Y CB 1.758 40.308 38.460 0.151 0.000 1.230 183 Y HN 0.518 nan 8.280 nan 0.000 0.469 184 L N 2.348 123.624 121.223 0.087 0.000 2.331 184 L HA 0.886 5.226 4.340 0.000 0.000 0.275 184 L C -0.325 176.335 176.870 -0.351 0.000 1.022 184 L CA -0.882 53.933 54.840 -0.042 0.000 0.812 184 L CB 1.614 43.563 42.059 -0.183 0.000 1.257 184 L HN 0.783 nan 8.230 nan 0.000 0.435 185 A N 2.278 124.804 122.820 -0.490 0.000 2.498 185 A HA 0.863 5.183 4.320 0.000 0.000 0.298 185 A C -1.523 175.511 177.584 -0.917 0.000 1.075 185 A CA -0.396 51.244 52.037 -0.661 0.000 0.714 185 A CB 1.246 20.006 19.000 -0.399 0.000 1.299 185 A HN 0.476 nan 8.150 nan 0.000 0.407 186 F N 0.626 120.411 119.950 -0.275 0.000 2.507 186 F HA 0.540 5.067 4.527 0.000 0.000 0.328 186 F C 0.255 175.865 175.800 -0.316 0.000 1.136 186 F CA -0.328 57.533 58.000 -0.233 0.000 0.930 186 F CB 2.223 40.977 39.000 -0.411 0.000 1.166 186 F HN 0.638 nan 8.300 nan 0.000 0.436 187 Q N 3.055 122.779 119.800 -0.126 0.000 2.325 187 Q HA 0.273 4.613 4.340 0.000 0.000 0.262 187 Q C -1.596 174.476 176.000 0.121 0.000 0.968 187 Q CA -0.711 54.857 55.803 -0.391 0.000 0.877 187 Q CB 1.666 29.888 28.738 -0.861 0.000 1.253 187 Q HN 0.768 nan 8.270 nan 0.000 0.448 188 D N 2.599 123.118 120.400 0.199 0.000 2.233 188 D HA 0.204 4.844 4.640 0.000 0.000 0.240 188 D C 0.332 176.651 176.300 0.033 0.000 1.074 188 D CA -0.675 53.384 54.000 0.098 0.000 0.838 188 D CB 1.544 42.238 40.800 -0.177 0.000 1.124 188 D HN 0.336 nan 8.370 nan 0.000 0.475 189 V N 1.476 121.418 119.914 0.047 0.000 3.376 189 V HA 0.608 4.728 4.120 0.000 0.000 0.313 189 V C 0.969 177.074 176.094 0.018 0.000 1.393 189 V CA 0.092 62.417 62.300 0.042 0.000 1.125 189 V CB -0.200 31.659 31.823 0.061 0.000 1.037 189 V HN 0.839 nan 8.190 nan 0.000 0.440 190 G N -0.453 108.339 108.800 -0.013 0.000 2.330 190 G HA2 0.346 4.306 3.960 0.000 0.000 0.125 190 G HA3 0.346 4.306 3.960 0.000 0.000 0.125 190 G C -0.098 174.785 174.900 -0.027 0.000 1.060 190 G CA -0.014 45.069 45.100 -0.029 0.000 0.743 190 G HN 1.250 nan 8.290 nan 0.000 0.480 191 A N -0.948 121.845 122.820 -0.045 0.000 2.282 191 A HA 0.828 5.148 4.320 0.000 0.000 0.324 191 A C 0.409 177.944 177.584 -0.083 0.000 1.119 191 A CA -0.166 51.856 52.037 -0.024 0.000 0.880 191 A CB 1.630 20.656 19.000 0.043 0.000 1.294 191 A HN 1.461 nan 8.150 nan 0.000 0.493 192 c N 1.646 120.218 118.600 -0.045 0.000 2.206 192 c HA 0.675 5.245 4.570 0.000 0.000 0.324 192 c C -0.641 173.419 174.090 -0.050 0.000 1.120 192 c CA -0.476 55.812 56.329 -0.068 0.000 1.546 192 c CB -2.684 39.806 42.510 -0.033 0.000 2.023 192 c HN 0.465 nan 8.230 nan 0.000 0.448 193 I N 4.858 125.347 120.570 -0.135 0.000 2.433 193 I HA 0.581 4.752 4.170 0.000 0.000 0.292 193 I C 0.287 176.370 176.117 -0.057 0.000 1.001 193 I CA -0.303 60.935 61.300 -0.102 0.000 1.119 193 I CB 1.696 39.527 38.000 -0.282 0.000 1.289 193 I HN 0.600 nan 8.210 nan 0.000 0.438 194 A N 6.424 129.273 122.820 0.047 0.000 2.267 194 A HA 0.617 4.937 4.320 0.000 0.000 0.315 194 A C -0.880 176.790 177.584 0.143 0.000 1.297 194 A CA -0.470 51.616 52.037 0.081 0.000 0.865 194 A CB 0.809 19.841 19.000 0.054 0.000 1.165 194 A HN 0.622 nan 8.150 nan 0.000 0.513 195 L N 4.797 126.117 121.223 0.163 0.000 2.334 195 L HA 0.330 4.670 4.340 0.000 0.000 0.286 195 L C 0.609 177.555 176.870 0.126 0.000 1.108 195 L CA 0.387 55.294 54.840 0.111 0.000 0.875 195 L CB 0.673 42.684 42.059 -0.080 0.000 1.246 195 L HN 0.455 nan 8.230 nan 0.000 0.439 196 V N 2.310 122.302 119.914 0.131 0.000 2.535 196 V HA 0.139 4.259 4.120 0.000 0.000 0.246 196 V C 0.964 177.105 176.094 0.077 0.000 1.045 196 V CA 1.050 63.395 62.300 0.076 0.000 1.058 196 V CB -0.011 31.849 31.823 0.061 0.000 0.689 196 V HN 0.778 nan 8.190 nan 0.000 0.461 197 S N -0.827 114.949 115.700 0.126 0.000 2.546 197 S HA 0.636 5.106 4.470 0.000 0.000 0.272 197 S C -1.339 173.380 174.600 0.199 0.000 1.140 197 S CA -0.432 57.851 58.200 0.140 0.000 0.920 197 S CB 1.952 65.223 63.200 0.118 0.000 1.083 197 S HN -0.058 nan 8.310 nan 0.000 0.476 198 V N 5.374 125.434 119.914 0.244 0.000 2.443 198 V HA 0.556 4.676 4.120 0.000 0.000 0.293 198 V C -0.573 175.713 176.094 0.319 0.000 1.021 198 V CA -0.684 61.812 62.300 0.327 0.000 0.848 198 V CB 1.631 33.740 31.823 0.477 0.000 0.998 198 V HN 0.794 nan 8.190 nan 0.000 0.424 199 K N 3.534 124.126 120.400 0.321 0.000 2.324 199 K HA 0.818 5.138 4.320 0.000 0.000 0.253 199 K C -1.430 175.430 176.600 0.434 0.000 0.932 199 K CA -0.765 55.727 56.287 0.341 0.000 0.799 199 K CB 2.844 35.512 32.500 0.280 0.000 1.154 199 K HN 0.421 nan 8.250 nan 0.000 0.425 200 V N 4.107 124.258 119.914 0.395 0.000 2.487 200 V HA 0.512 4.632 4.120 0.000 0.000 0.298 200 V C -1.170 175.165 176.094 0.402 0.000 1.028 200 V CA -0.796 61.699 62.300 0.326 0.000 0.860 200 V CB 0.667 32.647 31.823 0.261 0.000 0.991 200 V HN 0.803 nan 8.190 nan 0.000 0.427 201 Y N 3.821 124.263 120.300 0.238 0.000 2.638 201 Y HA 0.868 5.418 4.550 0.000 0.000 0.335 201 Y C -1.156 174.951 175.900 0.345 0.000 1.155 201 Y CA -1.715 56.512 58.100 0.212 0.000 1.046 201 Y CB 1.600 40.117 38.460 0.096 0.000 1.303 201 Y HN 0.671 nan 8.280 nan 0.000 0.460 202 Y N -1.016 119.442 120.300 0.264 0.000 2.615 202 Y HA 0.798 5.348 4.550 0.000 0.000 0.341 202 Y C -1.892 174.129 175.900 0.202 0.000 1.089 202 Y CA -2.019 56.213 58.100 0.219 0.000 1.049 202 Y CB 1.910 40.436 38.460 0.110 0.000 1.296 202 Y HN 0.581 nan 8.280 nan 0.000 0.470 203 K N 2.908 123.480 120.400 0.287 0.000 2.274 203 K HA 0.394 4.714 4.320 0.000 0.000 0.262 203 K C -0.957 175.756 176.600 0.189 0.000 0.961 203 K CA -1.053 55.309 56.287 0.125 0.000 0.833 203 K CB 2.012 34.587 32.500 0.125 0.000 1.102 203 K HN 0.745 nan 8.250 nan 0.000 0.436 204 K N 0.000 120.449 120.400 0.081 0.000 2.780 204 K HA 0.000 4.320 4.320 0.000 0.000 0.191 204 K CA 0.000 56.366 56.287 0.132 0.000 0.838 204 K CB 0.000 32.566 32.500 0.110 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543