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 1cbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.324 177.300 0.039 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 N N -0.480 118.316 118.700 0.160 0.000 2.372 2 N HA -0.132 4.608 4.740 0.000 0.000 0.282 2 N C -0.071 175.610 175.510 0.284 0.000 1.425 2 N CA 0.382 53.573 53.050 0.235 0.000 0.663 2 N CB -1.233 37.330 38.487 0.126 0.000 0.903 2 N HN 0.189 nan 8.380 nan 0.000 0.495 3 F N 0.832 120.969 119.950 0.311 0.000 2.451 3 F HA 0.082 4.610 4.527 0.000 0.000 0.299 3 F C 1.742 177.798 175.800 0.427 0.000 1.101 3 F CA 0.641 58.870 58.000 0.381 0.000 1.436 3 F CB -0.200 39.073 39.000 0.455 0.000 1.074 3 F HN 0.292 nan 8.300 nan 0.000 0.553 4 S N 0.091 116.050 115.700 0.432 0.000 2.571 4 S HA 0.362 4.832 4.470 0.000 0.000 0.298 4 S C 0.620 175.398 174.600 0.297 0.000 1.280 4 S CA 0.705 59.087 58.200 0.304 0.000 1.052 4 S CB -0.104 63.185 63.200 0.149 0.000 0.799 4 S HN 0.671 nan 8.310 nan 0.000 0.501 5 G N 2.751 111.682 108.800 0.217 0.000 2.351 5 G HA2 0.047 4.007 3.960 0.000 0.000 0.353 5 G HA3 0.047 4.007 3.960 0.000 0.000 0.353 5 G C -1.671 173.185 174.900 -0.074 0.000 1.358 5 G CA -1.177 43.900 45.100 -0.039 0.000 0.995 5 G HN 0.649 nan 8.290 nan 0.000 0.611 6 N N -0.243 118.290 118.700 -0.278 0.000 2.419 6 N HA 0.661 5.401 4.740 0.000 0.000 0.277 6 N C -1.078 174.236 175.510 -0.326 0.000 1.006 6 N CA -0.326 52.640 53.050 -0.140 0.000 0.923 6 N CB 1.170 39.609 38.487 -0.081 0.000 1.140 6 N HN 0.523 nan 8.380 nan 0.000 0.488 7 W N 1.816 123.111 121.300 -0.009 0.000 2.666 7 W HA 0.455 5.116 4.660 0.000 0.000 0.334 7 W C -0.164 176.412 176.519 0.095 0.000 1.051 7 W CA -0.852 56.507 57.345 0.023 0.000 1.224 7 W CB 1.213 30.626 29.460 -0.078 0.000 1.405 7 W HN 0.286 nan 8.180 nan 0.000 0.513 8 K N 2.367 123.003 120.400 0.393 0.000 2.375 8 K HA 0.747 5.067 4.320 0.000 0.000 0.249 8 K C -1.128 175.683 176.600 0.351 0.000 0.942 8 K CA -0.908 55.562 56.287 0.305 0.000 0.806 8 K CB 2.714 35.301 32.500 0.145 0.000 1.227 8 K HN 0.630 nan 8.250 nan 0.000 0.430 9 I N 3.487 124.171 120.570 0.190 0.000 2.581 9 I HA 0.131 4.301 4.170 0.000 0.000 0.288 9 I C 0.612 176.680 176.117 -0.082 0.000 1.047 9 I CA -0.585 60.644 61.300 -0.118 0.000 1.374 9 I CB 0.785 38.622 38.000 -0.271 0.000 1.423 9 I HN 0.908 nan 8.210 nan 0.000 0.549 10 I N 2.814 123.303 120.570 -0.135 0.000 4.530 10 I HA 0.395 4.566 4.170 0.000 0.000 0.318 10 I C 0.225 176.287 176.117 -0.090 0.000 1.257 10 I CA -0.442 60.816 61.300 -0.069 0.000 1.301 10 I CB 0.313 38.303 38.000 -0.016 0.000 1.297 10 I HN 0.403 nan 8.210 nan 0.000 0.451 11 R N 0.604 121.017 120.500 -0.145 0.000 2.740 11 R HA 0.760 5.100 4.340 0.000 0.000 0.273 11 R C -1.143 175.062 176.300 -0.159 0.000 0.998 11 R CA -0.556 55.475 56.100 -0.114 0.000 0.900 11 R CB 2.317 32.573 30.300 -0.075 0.000 1.223 11 R HN 0.180 nan 8.270 nan 0.000 0.466 12 S N 0.956 116.595 115.700 -0.103 0.000 2.535 12 S HA 0.359 4.829 4.470 0.000 0.000 0.272 12 S C -2.055 172.532 174.600 -0.022 0.000 1.149 12 S CA -0.777 57.368 58.200 -0.091 0.000 0.888 12 S CB 1.315 64.441 63.200 -0.123 0.000 1.110 12 S HN 0.653 nan 8.310 nan 0.000 0.463 13 E N 2.427 122.635 120.200 0.013 0.000 2.352 13 E HA 0.519 4.869 4.350 0.000 0.000 0.280 13 E C -0.739 175.906 176.600 0.074 0.000 0.930 13 E CA -0.957 55.467 56.400 0.039 0.000 0.765 13 E CB 0.895 30.608 29.700 0.022 0.000 1.219 13 E HN 0.493 nan 8.360 nan 0.000 0.434 14 N N 0.649 119.395 118.700 0.077 0.000 2.800 14 N HA -0.222 4.518 4.740 0.000 0.000 0.250 14 N C -0.084 175.490 175.510 0.106 0.000 1.078 14 N CA 1.081 54.174 53.050 0.071 0.000 0.804 14 N CB -1.650 36.867 38.487 0.050 0.000 1.135 14 N HN 0.622 nan 8.380 nan 0.000 0.565 15 F N 1.401 121.347 119.950 -0.005 0.000 2.146 15 F HA -0.054 4.473 4.527 0.000 0.000 0.298 15 F C 2.282 178.081 175.800 -0.002 0.000 1.096 15 F CA 2.225 60.223 58.000 -0.003 0.000 1.275 15 F CB -0.129 38.867 39.000 -0.007 0.000 1.008 15 F HN 0.286 nan 8.300 nan 0.000 0.480 16 E N -0.196 119.920 120.200 -0.140 0.000 2.107 16 E HA -0.206 4.144 4.350 0.000 0.000 0.191 16 E C 1.923 178.418 176.600 -0.175 0.000 0.982 16 E CA 1.324 57.589 56.400 -0.226 0.000 0.809 16 E CB -0.047 29.607 29.700 -0.077 0.000 0.756 16 E HN 0.376 nan 8.360 nan 0.000 0.459 17 E N 0.590 120.734 120.200 -0.093 0.000 2.077 17 E HA -0.187 4.163 4.350 0.000 0.000 0.193 17 E C 1.951 178.501 176.600 -0.083 0.000 0.989 17 E CA 0.945 57.306 56.400 -0.064 0.000 0.800 17 E CB -0.284 29.400 29.700 -0.025 0.000 0.746 17 E HN 0.273 nan 8.360 nan 0.000 0.452 18 L N -0.160 121.002 121.223 -0.101 0.000 2.083 18 L HA -0.143 4.197 4.340 0.000 0.000 0.209 18 L C 1.722 178.504 176.870 -0.146 0.000 1.083 18 L CA 1.270 56.054 54.840 -0.094 0.000 0.752 18 L CB -0.143 41.884 42.059 -0.053 0.000 0.899 18 L HN 0.124 nan 8.230 nan 0.000 0.433 19 L N -0.346 120.722 121.223 -0.258 0.000 2.109 19 L HA -0.143 4.197 4.340 0.000 0.000 0.207 19 L C 2.464 179.246 176.870 -0.147 0.000 1.086 19 L CA 1.603 56.294 54.840 -0.249 0.000 0.760 19 L CB -1.031 40.797 42.059 -0.386 0.000 0.910 19 L HN 0.261 nan 8.230 nan 0.000 0.437 20 K N -1.037 119.286 120.400 -0.128 0.000 2.032 20 K HA -0.135 4.185 4.320 0.000 0.000 0.209 20 K C 2.011 178.573 176.600 -0.063 0.000 1.048 20 K CA 1.333 57.570 56.287 -0.082 0.000 0.927 20 K CB -0.362 32.098 32.500 -0.067 0.000 0.712 20 K HN 0.106 nan 8.250 nan 0.000 0.441 21 V N 1.756 121.633 119.914 -0.061 0.000 2.392 21 V HA -0.220 3.901 4.120 0.000 0.000 0.249 21 V C 1.949 178.018 176.094 -0.042 0.000 1.059 21 V CA 1.587 63.860 62.300 -0.044 0.000 1.051 21 V CB -0.425 31.375 31.823 -0.037 0.000 0.658 21 V HN 0.297 nan 8.190 nan 0.000 0.455 22 L N 0.434 121.625 121.223 -0.052 0.000 2.627 22 L HA 0.255 4.595 4.340 0.000 0.000 0.233 22 L C 1.634 178.479 176.870 -0.042 0.000 1.144 22 L CA 0.723 55.537 54.840 -0.044 0.000 0.892 22 L CB -0.699 41.332 42.059 -0.047 0.000 1.039 22 L HN 0.552 nan 8.230 nan 0.000 0.442 23 G N 0.437 109.211 108.800 -0.045 0.000 2.221 23 G HA2 -0.250 3.711 3.960 0.000 0.000 0.265 23 G HA3 -0.250 3.711 3.960 0.000 0.000 0.265 23 G C 0.183 175.059 174.900 -0.040 0.000 1.041 23 G CA 0.106 45.183 45.100 -0.038 0.000 0.807 23 G HN 0.130 nan 8.290 nan 0.000 0.502 24 V N 0.990 120.871 119.914 -0.054 0.000 2.614 24 V HA 0.322 4.442 4.120 0.000 0.000 0.291 24 V C 1.044 177.111 176.094 -0.046 0.000 1.049 24 V CA -0.094 62.175 62.300 -0.052 0.000 1.038 24 V CB 0.850 32.629 31.823 -0.075 0.000 0.980 24 V HN 0.785 nan 8.190 nan 0.000 0.481 25 N N 3.965 122.646 118.700 -0.032 0.000 2.444 25 N HA 0.140 4.880 4.740 0.000 0.000 0.255 25 N C 0.771 176.264 175.510 -0.028 0.000 1.255 25 N CA -0.431 52.603 53.050 -0.027 0.000 0.933 25 N CB 0.779 39.255 38.487 -0.018 0.000 1.143 25 N HN 0.213 nan 8.380 nan 0.000 0.453 26 V N -0.170 119.730 119.914 -0.023 0.000 2.380 26 V HA -0.302 3.818 4.120 0.000 0.000 0.251 26 V C 2.265 178.351 176.094 -0.014 0.000 1.063 26 V CA 2.175 64.463 62.300 -0.020 0.000 1.055 26 V CB -0.973 30.841 31.823 -0.015 0.000 0.657 26 V HN 0.809 nan 8.190 nan 0.000 0.455 27 M N -0.101 119.493 119.600 -0.009 0.000 2.099 27 M HA -0.050 4.430 4.480 0.000 0.000 0.262 27 M C 1.943 178.243 176.300 -0.001 0.000 1.067 27 M CA 1.874 57.173 55.300 -0.003 0.000 1.124 27 M CB -0.507 32.092 32.600 -0.001 0.000 1.353 27 M HN 0.206 nan 8.290 nan 0.000 0.410 28 L N -0.950 120.270 121.223 -0.005 0.000 2.083 28 L HA -0.191 4.149 4.340 0.000 0.000 0.209 28 L C 2.609 179.476 176.870 -0.005 0.000 1.083 28 L CA 1.207 56.046 54.840 -0.002 0.000 0.752 28 L CB -0.756 41.298 42.059 -0.007 0.000 0.899 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 R N 0.368 120.853 120.500 -0.025 0.000 2.096 29 R HA -0.155 4.185 4.340 0.000 0.000 0.235 29 R C 2.330 178.627 176.300 -0.006 0.000 1.127 29 R CA 1.303 57.376 56.100 -0.046 0.000 0.968 29 R CB -0.058 30.201 30.300 -0.068 0.000 0.861 29 R HN 0.355 nan 8.270 nan 0.000 0.440 30 K N 0.195 120.597 120.400 0.005 0.000 2.057 30 K HA -0.077 4.243 4.320 0.000 0.000 0.206 30 K C 2.036 178.659 176.600 0.039 0.000 1.050 30 K CA 1.178 57.478 56.287 0.021 0.000 0.935 30 K CB -0.046 32.462 32.500 0.014 0.000 0.715 30 K HN 0.166 nan 8.250 nan 0.000 0.439 31 I N 0.839 121.431 120.570 0.036 0.000 2.252 31 I HA -0.232 3.939 4.170 0.000 0.000 0.245 31 I C 2.498 178.660 176.117 0.074 0.000 1.102 31 I CA 0.893 62.220 61.300 0.044 0.000 1.385 31 I CB -0.385 37.635 38.000 0.033 0.000 1.064 31 I HN 0.140 nan 8.210 nan 0.000 0.414 32 A N 0.628 123.505 122.820 0.094 0.000 1.877 32 A HA -0.144 4.176 4.320 0.000 0.000 0.216 32 A C 2.430 180.188 177.584 0.290 0.000 1.186 32 A CA 1.658 53.804 52.037 0.182 0.000 0.620 32 A CB -0.956 18.144 19.000 0.166 0.000 0.822 32 A HN 0.225 nan 8.150 nan 0.000 0.443 33 V N -0.166 119.900 119.914 0.253 0.000 2.343 33 V HA -0.242 3.878 4.120 0.000 0.000 0.247 33 V C 3.023 179.201 176.094 0.140 0.000 1.051 33 V CA 1.942 64.405 62.300 0.271 0.000 1.036 33 V CB -1.145 30.781 31.823 0.173 0.000 0.654 33 V HN 0.620 nan 8.190 nan 0.000 0.451 34 A N -0.257 122.619 122.820 0.093 0.000 1.930 34 A HA -0.011 4.309 4.320 0.000 0.000 0.217 34 A C 2.362 179.972 177.584 0.042 0.000 1.175 34 A CA 1.871 53.941 52.037 0.055 0.000 0.627 34 A CB -0.581 18.445 19.000 0.043 0.000 0.815 34 A HN 0.550 nan 8.150 nan 0.000 0.443 35 A N -0.376 122.476 122.820 0.053 0.000 1.930 35 A HA 0.356 4.676 4.320 0.000 0.000 0.215 35 A C 2.302 179.889 177.584 0.006 0.000 1.176 35 A CA 1.423 53.481 52.037 0.034 0.000 0.632 35 A CB -0.753 18.274 19.000 0.044 0.000 0.819 35 A HN 1.008 nan 8.150 nan 0.000 0.445 36 A N -0.646 122.166 122.820 -0.013 0.000 2.239 36 A HA 0.083 4.403 4.320 0.000 0.000 0.209 36 A C 2.163 179.669 177.584 -0.131 0.000 1.171 36 A CA 1.446 53.396 52.037 -0.144 0.000 0.768 36 A CB -0.647 18.097 19.000 -0.425 0.000 0.790 36 A HN 0.479 nan 8.150 nan 0.000 0.478 37 S N -0.458 115.209 115.700 -0.055 0.000 2.402 37 S HA -0.043 4.427 4.470 0.000 0.000 0.229 37 S C 0.867 175.447 174.600 -0.033 0.000 1.021 37 S CA 1.137 59.312 58.200 -0.042 0.000 0.974 37 S CB -0.142 63.052 63.200 -0.009 0.000 0.800 37 S HN 0.559 nan 8.310 nan 0.000 0.484 38 K N 1.838 122.229 120.400 -0.015 0.000 2.992 38 K HA 0.334 4.655 4.320 0.000 0.000 0.178 38 K C -2.805 173.806 176.600 0.019 0.000 1.122 38 K CA -1.325 54.965 56.287 0.005 0.000 0.926 38 K CB 1.946 34.452 32.500 0.010 0.000 1.121 38 K HN 0.315 nan 8.250 nan 0.000 0.610 39 P HA 0.403 nan 4.420 nan 0.000 0.282 39 P C -1.075 176.267 177.300 0.069 0.000 1.287 39 P CA -0.738 62.386 63.100 0.040 0.000 0.792 39 P CB 1.219 32.944 31.700 0.041 0.000 1.163 40 A N 0.315 123.166 122.820 0.051 0.000 2.357 40 A HA 0.541 4.861 4.320 0.000 0.000 0.295 40 A C -0.931 176.675 177.584 0.037 0.000 1.121 40 A CA -0.596 51.476 52.037 0.059 0.000 0.742 40 A CB 0.881 19.907 19.000 0.042 0.000 1.181 40 A HN 0.233 nan 8.150 nan 0.000 0.454 41 V N 2.603 122.547 119.914 0.051 0.000 2.370 41 V HA 0.435 4.555 4.120 0.000 0.000 0.283 41 V C 0.139 176.287 176.094 0.089 0.000 1.023 41 V CA -0.390 61.905 62.300 -0.008 0.000 0.857 41 V CB 1.385 33.106 31.823 -0.170 0.000 0.985 41 V HN 0.934 nan 8.190 nan 0.000 0.443 42 E N 5.474 125.697 120.200 0.038 0.000 2.145 42 E HA 0.634 4.985 4.350 0.000 0.000 0.270 42 E C -1.439 175.204 176.600 0.071 0.000 0.906 42 E CA -0.556 55.900 56.400 0.094 0.000 0.761 42 E CB 1.442 31.198 29.700 0.093 0.000 1.116 42 E HN 0.659 nan 8.360 nan 0.000 0.408 43 I N 3.965 124.656 120.570 0.201 0.000 2.509 43 I HA 0.374 4.544 4.170 0.000 0.000 0.293 43 I C -0.516 175.748 176.117 0.244 0.000 1.020 43 I CA -0.903 60.520 61.300 0.205 0.000 1.088 43 I CB 2.068 40.243 38.000 0.292 0.000 1.267 43 I HN 0.375 nan 8.210 nan 0.000 0.430 44 K N 5.640 126.177 120.400 0.227 0.000 2.535 44 K HA 0.364 4.684 4.320 0.000 0.000 0.253 44 K C -1.118 175.468 176.600 -0.023 0.000 0.953 44 K CA -0.594 55.781 56.287 0.146 0.000 0.863 44 K CB 2.265 34.875 32.500 0.183 0.000 1.111 44 K HN 0.505 nan 8.250 nan 0.000 0.431 45 Q N 2.998 122.721 119.800 -0.129 0.000 2.331 45 Q HA 0.245 4.586 4.340 0.000 0.000 0.267 45 Q C -1.248 174.575 176.000 -0.295 0.000 1.006 45 Q CA -0.512 55.002 55.803 -0.481 0.000 0.818 45 Q CB 1.426 29.832 28.738 -0.554 0.000 1.276 45 Q HN 0.522 nan 8.270 nan 0.000 0.450 46 E N 3.368 123.373 120.200 -0.324 0.000 2.518 46 E HA 0.393 4.743 4.350 0.000 0.000 0.240 46 E C -0.075 176.421 176.600 -0.173 0.000 0.996 46 E CA -0.033 56.260 56.400 -0.177 0.000 0.768 46 E CB 1.318 30.942 29.700 -0.126 0.000 1.329 46 E HN 1.025 nan 8.360 nan 0.000 0.408 47 G N 3.151 111.873 108.800 -0.131 0.000 2.514 47 G HA2 -0.325 3.635 3.960 0.000 0.000 0.265 47 G HA3 -0.325 3.635 3.960 0.000 0.000 0.265 47 G C 0.286 175.171 174.900 -0.025 0.000 1.150 47 G CA 0.126 45.197 45.100 -0.048 0.000 0.959 47 G HN 0.528 nan 8.290 nan 0.000 0.556 48 D N 1.588 122.034 120.400 0.076 0.000 2.325 48 D HA 0.317 4.957 4.640 0.000 0.000 0.225 48 D C 0.797 177.161 176.300 0.107 0.000 1.096 48 D CA 0.940 55.086 54.000 0.243 0.000 0.844 48 D CB 0.104 41.081 40.800 0.295 0.000 0.925 48 D HN 0.400 nan 8.370 nan 0.000 0.513 49 T N 0.632 115.107 114.554 -0.131 0.000 2.744 49 T HA 0.423 4.773 4.350 0.000 0.000 0.291 49 T C -0.175 174.244 174.700 -0.469 0.000 0.957 49 T CA -0.374 61.604 62.100 -0.203 0.000 1.002 49 T CB 0.658 69.437 68.868 -0.149 0.000 0.919 49 T HN -0.186 nan 8.240 nan 0.000 0.468 50 F N 1.900 121.504 119.950 -0.576 0.000 2.579 50 F HA 0.617 5.144 4.527 0.000 0.000 0.324 50 F C -0.512 175.007 175.800 -0.468 0.000 1.058 50 F CA -1.323 56.295 58.000 -0.636 0.000 0.944 50 F CB 1.720 40.016 39.000 -1.174 0.000 1.245 50 F HN 0.531 nan 8.300 nan 0.000 0.477 51 Y N 3.200 123.413 120.300 -0.145 0.000 2.332 51 Y HA 0.698 5.249 4.550 0.000 0.000 0.325 51 Y C -1.776 174.132 175.900 0.013 0.000 1.054 51 Y CA -1.379 56.680 58.100 -0.068 0.000 1.119 51 Y CB 1.014 39.444 38.460 -0.049 0.000 1.168 51 Y HN 0.480 nan 8.280 nan 0.000 0.439 52 I N 7.284 127.572 120.570 -0.470 0.000 2.411 52 I HA 0.370 4.540 4.170 0.000 0.000 0.284 52 I C -0.717 175.035 176.117 -0.608 0.000 1.012 52 I CA -0.843 60.192 61.300 -0.442 0.000 1.119 52 I CB 1.562 39.447 38.000 -0.193 0.000 1.261 52 I HN 0.499 nan 8.210 nan 0.000 0.448 53 K N 4.772 124.788 120.400 -0.640 0.000 2.185 53 K HA 0.555 4.875 4.320 0.000 0.000 0.269 53 K C -0.935 175.551 176.600 -0.191 0.000 0.987 53 K CA -0.261 55.801 56.287 -0.376 0.000 0.865 53 K CB 1.508 33.870 32.500 -0.231 0.000 1.090 53 K HN 0.483 nan 8.250 nan 0.000 0.450 54 T N 2.336 116.808 114.554 -0.136 0.000 2.892 54 T HA 0.236 4.587 4.350 0.000 0.000 0.311 54 T C -0.921 173.751 174.700 -0.047 0.000 1.033 54 T CA -0.515 61.526 62.100 -0.098 0.000 0.991 54 T CB 1.164 69.958 68.868 -0.124 0.000 0.981 54 T HN 0.405 nan 8.240 nan 0.000 0.457 55 S N 2.722 118.410 115.700 -0.021 0.000 2.525 55 S HA 0.837 5.307 4.470 0.000 0.000 0.290 55 S C 0.465 175.069 174.600 0.005 0.000 1.152 55 S CA -0.828 57.372 58.200 -0.000 0.000 1.072 55 S CB 1.425 64.633 63.200 0.014 0.000 1.027 55 S HN 0.882 nan 8.310 nan 0.000 0.500 56 T N -2.126 112.434 114.554 0.009 0.000 2.841 56 T HA 0.440 4.790 4.350 0.000 0.000 0.296 56 T C 1.020 175.730 174.700 0.016 0.000 1.166 56 T CA -0.425 61.682 62.100 0.012 0.000 1.007 56 T CB 0.899 69.773 68.868 0.010 0.000 1.253 56 T HN 0.465 nan 8.240 nan 0.000 0.511 57 T N -1.064 113.501 114.554 0.017 0.000 3.072 57 T HA 0.049 4.400 4.350 0.000 0.000 0.266 57 T C 1.513 176.224 174.700 0.019 0.000 1.127 57 T CA 0.889 62.999 62.100 0.018 0.000 1.107 57 T CB -0.328 68.550 68.868 0.017 0.000 0.910 57 T HN 0.430 nan 8.240 nan 0.000 0.513 58 V N -0.353 119.574 119.914 0.022 0.000 3.151 58 V HA 0.422 4.543 4.120 0.000 0.000 0.241 58 V C 0.863 176.972 176.094 0.024 0.000 1.173 58 V CA -0.037 62.277 62.300 0.024 0.000 1.154 58 V CB 0.055 31.895 31.823 0.028 0.000 0.898 58 V HN 0.413 nan 8.190 nan 0.000 0.473 59 R N -0.118 120.397 120.500 0.025 0.000 2.548 59 R HA 0.526 4.866 4.340 0.000 0.000 0.280 59 R C -1.582 174.729 176.300 0.018 0.000 1.061 59 R CA -0.118 55.996 56.100 0.024 0.000 0.915 59 R CB 2.164 32.482 30.300 0.030 0.000 1.210 59 R HN 0.191 nan 8.270 nan 0.000 0.442 60 T N 2.668 117.231 114.554 0.017 0.000 2.841 60 T HA 0.449 4.799 4.350 0.000 0.000 0.283 60 T C -0.824 173.881 174.700 0.009 0.000 1.000 60 T CA -0.549 61.557 62.100 0.010 0.000 0.977 60 T CB 1.686 70.564 68.868 0.017 0.000 0.979 60 T HN 0.669 nan 8.240 nan 0.000 0.446 61 T N 0.648 115.196 114.554 -0.010 0.000 2.863 61 T HA 0.730 5.080 4.350 0.000 0.000 0.285 61 T C -0.952 173.729 174.700 -0.030 0.000 1.009 61 T CA -0.944 61.150 62.100 -0.010 0.000 0.989 61 T CB 1.871 70.724 68.868 -0.025 0.000 1.004 61 T HN 0.509 nan 8.240 nan 0.000 0.455 62 E N 2.003 122.207 120.200 0.007 0.000 2.246 62 E HA 0.566 4.917 4.350 0.000 0.000 0.266 62 E C -0.618 176.023 176.600 0.067 0.000 0.880 62 E CA -0.896 55.502 56.400 -0.003 0.000 0.762 62 E CB 2.330 32.103 29.700 0.122 0.000 1.180 62 E HN 0.828 nan 8.360 nan 0.000 0.416 63 I N -0.060 120.534 120.570 0.040 0.000 2.569 63 I HA 0.606 4.777 4.170 0.000 0.000 0.296 63 I C -1.125 175.138 176.117 0.242 0.000 1.028 63 I CA -0.897 60.530 61.300 0.211 0.000 1.082 63 I CB 1.964 40.150 38.000 0.309 0.000 1.264 63 I HN 0.292 nan 8.210 nan 0.000 0.429 64 N N 5.354 124.217 118.700 0.272 0.000 2.346 64 N HA 0.785 5.525 4.740 0.000 0.000 0.289 64 N C -1.455 174.085 175.510 0.050 0.000 1.027 64 N CA -0.423 52.721 53.050 0.157 0.000 0.864 64 N CB 2.024 40.606 38.487 0.160 0.000 1.370 64 N HN 0.675 nan 8.380 nan 0.000 0.481 65 F N -0.784 119.018 119.950 -0.247 0.000 2.713 65 F HA 0.579 5.106 4.527 0.000 0.000 0.311 65 F C -1.342 174.331 175.800 -0.212 0.000 1.141 65 F CA -1.183 56.511 58.000 -0.511 0.000 0.939 65 F CB 1.451 39.628 39.000 -1.372 0.000 1.325 65 F HN 0.086 nan 8.300 nan 0.000 0.453 66 K N 2.197 122.607 120.400 0.017 0.000 2.292 66 K HA 0.683 5.003 4.320 0.000 0.000 0.257 66 K C -1.210 175.475 176.600 0.142 0.000 0.940 66 K CA -0.872 55.445 56.287 0.050 0.000 0.811 66 K CB 2.076 34.600 32.500 0.040 0.000 1.120 66 K HN 0.733 nan 8.250 nan 0.000 0.428 67 V N 3.263 123.267 119.914 0.150 0.000 2.788 67 V HA 0.060 4.180 4.120 0.000 0.000 0.307 67 V C 1.477 177.592 176.094 0.035 0.000 1.069 67 V CA 1.628 63.950 62.300 0.036 0.000 1.173 67 V CB 0.714 32.479 31.823 -0.096 0.000 0.925 67 V HN 1.158 nan 8.190 nan 0.000 0.492 68 G N 3.079 111.867 108.800 -0.019 0.000 2.189 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 68 G C 0.199 175.122 174.900 0.038 0.000 0.975 68 G CA 0.542 45.648 45.100 0.009 0.000 0.644 68 G HN 0.878 nan 8.290 nan 0.000 0.537 69 E N 0.599 120.839 120.200 0.067 0.000 2.182 69 E HA 0.428 4.779 4.350 0.000 0.000 0.258 69 E C 0.121 176.825 176.600 0.172 0.000 0.879 69 E CA -0.685 55.772 56.400 0.095 0.000 0.754 69 E CB 0.639 30.393 29.700 0.090 0.000 1.162 69 E HN 0.387 nan 8.360 nan 0.000 0.419 70 E N 4.322 124.608 120.200 0.144 0.000 2.502 70 E HA 0.031 4.382 4.350 0.000 0.000 0.261 70 E C -0.926 175.840 176.600 0.277 0.000 0.974 70 E CA 0.277 56.777 56.400 0.167 0.000 0.936 70 E CB 0.302 30.032 29.700 0.049 0.000 0.926 70 E HN 0.348 nan 8.360 nan 0.000 0.459 71 F N 1.071 121.019 119.950 -0.003 0.000 2.692 71 F HA 0.519 5.046 4.527 0.000 0.000 0.320 71 F C -1.153 174.655 175.800 0.013 0.000 1.123 71 F CA -1.491 56.526 58.000 0.029 0.000 0.961 71 F CB 1.061 40.110 39.000 0.081 0.000 1.383 71 F HN 0.354 nan 8.300 nan 0.000 0.483 72 E N 0.714 120.867 120.200 -0.079 0.000 2.158 72 E HA 0.470 4.820 4.350 0.000 0.000 0.271 72 E C -0.997 175.533 176.600 -0.116 0.000 0.911 72 E CA -0.354 55.943 56.400 -0.171 0.000 0.767 72 E CB 1.572 31.255 29.700 -0.029 0.000 1.120 72 E HN 0.823 nan 8.360 nan 0.000 0.405 73 E N 3.093 123.166 120.200 -0.211 0.000 2.359 73 E HA 0.389 4.739 4.350 0.000 0.000 0.223 73 E C -0.794 175.774 176.600 -0.053 0.000 0.877 73 E CA -0.890 55.474 56.400 -0.059 0.000 0.887 73 E CB 1.248 30.946 29.700 -0.004 0.000 1.890 73 E HN 0.356 nan 8.360 nan 0.000 0.419 74 Q N 0.271 120.063 119.800 -0.013 0.000 2.451 74 Q HA 0.369 4.709 4.340 0.000 0.000 0.281 74 Q C -0.960 175.045 176.000 0.008 0.000 1.099 74 Q CA -0.906 54.892 55.803 -0.008 0.000 0.806 74 Q CB 2.431 31.172 28.738 0.005 0.000 1.419 74 Q HN 0.729 nan 8.270 nan 0.000 0.427 75 T N -2.566 111.993 114.554 0.008 0.000 2.766 75 T HA 0.127 4.477 4.350 0.000 0.000 0.295 75 T C 1.454 176.172 174.700 0.031 0.000 1.024 75 T CA -0.549 61.567 62.100 0.028 0.000 1.018 75 T CB 0.387 69.262 68.868 0.012 0.000 1.002 75 T HN 0.373 nan 8.240 nan 0.000 0.532 76 V N 1.002 120.944 119.914 0.046 0.000 2.392 76 V HA -0.157 3.963 4.120 0.000 0.000 0.249 76 V C 2.316 178.436 176.094 0.044 0.000 1.059 76 V CA 1.983 64.318 62.300 0.058 0.000 1.051 76 V CB -1.195 30.687 31.823 0.098 0.000 0.658 76 V HN 1.026 nan 8.190 nan 0.000 0.455 77 D N 0.375 120.786 120.400 0.019 0.000 2.336 77 D HA 0.160 4.800 4.640 0.000 0.000 0.229 77 D C 1.552 177.856 176.300 0.006 0.000 1.061 77 D CA 0.897 54.899 54.000 0.004 0.000 0.875 77 D CB 0.269 41.060 40.800 -0.016 0.000 0.904 77 D HN 0.661 nan 8.370 nan 0.000 0.525 78 G N 0.656 109.463 108.800 0.011 0.000 2.144 78 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 78 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 78 G C 0.084 174.985 174.900 0.001 0.000 0.988 78 G CA -0.390 44.715 45.100 0.008 0.000 0.659 78 G HN 0.404 nan 8.290 nan 0.000 0.522 79 R N 0.866 121.364 120.500 -0.003 0.000 2.297 79 R HA 0.452 4.793 4.340 0.000 0.000 0.308 79 R C -2.582 173.708 176.300 -0.017 0.000 1.029 79 R CA -1.785 54.309 56.100 -0.010 0.000 0.929 79 R CB 1.025 31.316 30.300 -0.014 0.000 1.046 79 R HN 0.092 nan 8.270 nan 0.000 0.461 80 P HA 0.038 nan 4.420 nan 0.000 0.271 80 P C -0.615 176.655 177.300 -0.051 0.000 1.216 80 P CA -0.418 62.663 63.100 -0.032 0.000 0.771 80 P CB 0.586 32.271 31.700 -0.024 0.000 0.864 81 C N 1.361 120.613 119.300 -0.080 0.000 3.241 81 C HA 0.628 5.088 4.460 0.000 0.000 0.312 81 C C -1.164 173.720 174.990 -0.177 0.000 1.350 81 C CA -1.067 57.885 59.018 -0.110 0.000 1.415 81 C CB 1.690 29.368 27.740 -0.104 0.000 1.770 81 C HN 0.278 nan 8.230 nan 0.000 0.466 82 K N 1.992 122.282 120.400 -0.183 0.000 2.234 82 K HA 0.662 4.982 4.320 0.000 0.000 0.277 82 K C -0.455 175.956 176.600 -0.315 0.000 1.038 82 K CA 0.209 56.358 56.287 -0.230 0.000 0.888 82 K CB 1.810 34.224 32.500 -0.143 0.000 1.091 82 K HN 0.877 nan 8.250 nan 0.000 0.467 83 S N 2.392 117.768 115.700 -0.541 0.000 2.513 83 S HA 0.559 5.029 4.470 0.000 0.000 0.299 83 S C -1.143 173.259 174.600 -0.330 0.000 1.087 83 S CA -0.773 57.079 58.200 -0.581 0.000 1.012 83 S CB 1.521 64.154 63.200 -0.945 0.000 1.044 83 S HN 0.387 nan 8.310 nan 0.000 0.485 84 L N 3.687 124.804 121.223 -0.175 0.000 2.404 84 L HA 0.631 4.971 4.340 0.000 0.000 0.272 84 L C -1.128 175.637 176.870 -0.175 0.000 0.980 84 L CA -0.451 54.357 54.840 -0.052 0.000 0.836 84 L CB 1.398 43.411 42.059 -0.077 0.000 1.238 84 L HN 0.483 nan 8.230 nan 0.000 0.408 85 V N 4.945 124.755 119.914 -0.174 0.000 2.617 85 V HA 0.619 4.739 4.120 0.000 0.000 0.298 85 V C -0.065 175.840 176.094 -0.316 0.000 1.048 85 V CA -0.667 61.393 62.300 -0.400 0.000 0.964 85 V CB 1.755 33.233 31.823 -0.576 0.000 1.004 85 V HN 0.740 nan 8.190 nan 0.000 0.466 86 K N 1.998 122.174 120.400 -0.373 0.000 2.532 86 K HA 0.384 4.704 4.320 0.000 0.000 0.265 86 K C -1.767 174.664 176.600 -0.282 0.000 0.948 86 K CA -0.648 55.478 56.287 -0.267 0.000 0.842 86 K CB 2.271 34.697 32.500 -0.124 0.000 1.392 86 K HN 0.585 nan 8.250 nan 0.000 0.436 87 W N 2.570 123.865 121.300 -0.009 0.000 2.485 87 W HA 0.105 4.765 4.660 0.000 0.000 0.315 87 W C 1.353 177.876 176.519 0.007 0.000 1.304 87 W CA 0.113 57.466 57.345 0.014 0.000 1.345 87 W CB 0.645 30.136 29.460 0.052 0.000 1.368 87 W HN 0.767 nan 8.180 nan 0.000 0.497 88 E N 2.036 122.392 120.200 0.260 0.000 2.107 88 E HA -0.112 4.238 4.350 0.000 0.000 0.191 88 E C 0.690 177.403 176.600 0.189 0.000 0.982 88 E CA 1.288 57.782 56.400 0.157 0.000 0.809 88 E CB 0.395 30.159 29.700 0.107 0.000 0.756 88 E HN 0.455 nan 8.360 nan 0.000 0.459 89 S N -1.638 114.224 115.700 0.270 0.000 2.800 89 S HA 0.198 4.668 4.470 0.000 0.000 0.293 89 S C 0.541 175.206 174.600 0.108 0.000 1.209 89 S CA -0.871 57.428 58.200 0.166 0.000 0.884 89 S CB 0.839 64.106 63.200 0.112 0.000 1.244 89 S HN -0.028 nan 8.310 nan 0.000 0.540 90 E N 1.544 121.722 120.200 -0.038 0.000 2.085 90 E HA -0.082 4.268 4.350 0.000 0.000 0.194 90 E C 0.553 177.046 176.600 -0.177 0.000 0.994 90 E CA 1.286 57.559 56.400 -0.213 0.000 0.801 90 E CB -0.442 29.186 29.700 -0.121 0.000 0.743 90 E HN 0.585 nan 8.360 nan 0.000 0.453 91 N N 0.309 119.060 118.700 0.085 0.000 2.187 91 N HA 0.047 4.787 4.740 0.000 0.000 0.212 91 N C -0.152 175.667 175.510 0.515 0.000 1.152 91 N CA 0.058 53.257 53.050 0.248 0.000 0.872 91 N CB 1.358 39.897 38.487 0.087 0.000 1.025 91 N HN 0.024 nan 8.380 nan 0.000 0.514 92 K N 1.812 122.552 120.400 0.567 0.000 2.541 92 K HA 0.332 4.653 4.320 0.000 0.000 0.250 92 K C -0.884 175.985 176.600 0.449 0.000 0.950 92 K CA -0.478 56.096 56.287 0.478 0.000 0.805 92 K CB 1.434 34.093 32.500 0.265 0.000 1.166 92 K HN -0.037 nan 8.250 nan 0.000 0.430 93 M N 2.088 121.775 119.600 0.145 0.000 2.472 93 M HA 0.576 5.057 4.480 0.000 0.000 0.331 93 M C -1.294 174.873 176.300 -0.223 0.000 1.170 93 M CA -0.910 54.227 55.300 -0.271 0.000 1.009 93 M CB 1.910 34.033 32.600 -0.795 0.000 1.672 93 M HN 0.144 nan 8.290 nan 0.000 0.453 94 V N 2.210 121.933 119.914 -0.319 0.000 2.680 94 V HA 0.536 4.657 4.120 0.000 0.000 0.309 94 V C -1.062 174.663 176.094 -0.614 0.000 1.052 94 V CA -0.624 61.458 62.300 -0.362 0.000 0.908 94 V CB 1.890 33.588 31.823 -0.208 0.000 1.001 94 V HN 1.079 nan 8.190 nan 0.000 0.431 95 C N 4.502 123.278 119.300 -0.873 0.000 2.346 95 C HA 0.610 5.070 4.460 0.000 0.000 0.326 95 C C -0.397 174.162 174.990 -0.719 0.000 1.224 95 C CA -0.522 57.855 59.018 -1.068 0.000 1.408 95 C CB 0.468 26.874 27.740 -2.223 0.000 2.089 95 C HN 0.900 nan 8.230 nan 0.000 0.456 96 E N 3.944 123.867 120.200 -0.463 0.000 2.227 96 E HA 0.358 4.709 4.350 0.000 0.000 0.282 96 E C -0.619 175.813 176.600 -0.281 0.000 1.015 96 E CA 0.016 56.235 56.400 -0.303 0.000 0.823 96 E CB 1.606 31.179 29.700 -0.212 0.000 1.081 96 E HN 0.729 nan 8.360 nan 0.000 0.396 97 Q N 1.575 121.247 119.800 -0.213 0.000 2.342 97 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 97 Q C -0.503 175.420 176.000 -0.127 0.000 1.038 97 Q CA -0.584 55.114 55.803 -0.176 0.000 0.832 97 Q CB 2.741 31.405 28.738 -0.123 0.000 1.323 97 Q HN 0.153 nan 8.270 nan 0.000 0.448 98 K N 2.931 123.255 120.400 -0.126 0.000 2.507 98 K HA 0.359 4.679 4.320 0.000 0.000 0.252 98 K C -1.087 175.462 176.600 -0.085 0.000 0.943 98 K CA -0.522 55.708 56.287 -0.094 0.000 0.808 98 K CB 1.083 33.530 32.500 -0.090 0.000 1.142 98 K HN 0.609 nan 8.250 nan 0.000 0.426 99 L N 6.230 127.415 121.223 -0.064 0.000 2.513 99 L HA -0.029 4.312 4.340 0.000 0.000 0.272 99 L C 1.653 178.493 176.870 -0.050 0.000 1.187 99 L CA -0.097 54.711 54.840 -0.053 0.000 0.895 99 L CB 0.419 42.454 42.059 -0.040 0.000 1.147 99 L HN 0.757 nan 8.230 nan 0.000 0.483 100 L N 2.802 123.996 121.223 -0.049 0.000 1.970 100 L HA -0.124 4.217 4.340 0.000 0.000 0.212 100 L C 0.753 177.604 176.870 -0.031 0.000 1.071 100 L CA 1.639 56.454 54.840 -0.041 0.000 0.751 100 L CB -0.387 41.650 42.059 -0.037 0.000 0.889 100 L HN 0.608 nan 8.230 nan 0.000 0.432 101 K N -1.074 119.310 120.400 -0.027 0.000 2.375 101 K HA 0.557 4.877 4.320 0.000 0.000 0.249 101 K C -0.187 176.400 176.600 -0.021 0.000 0.942 101 K CA -0.003 56.270 56.287 -0.022 0.000 0.806 101 K CB 2.195 34.684 32.500 -0.017 0.000 1.227 101 K HN 0.202 nan 8.250 nan 0.000 0.430 102 G N 1.381 110.169 108.800 -0.019 0.000 2.757 102 G HA2 -0.156 3.805 3.960 0.000 0.000 0.638 102 G HA3 -0.156 3.805 3.960 0.000 0.000 0.638 102 G C -1.108 173.779 174.900 -0.021 0.000 1.344 102 G CA -0.810 44.279 45.100 -0.018 0.000 0.855 102 G HN 0.439 nan 8.290 nan 0.000 0.537 103 E N -0.270 119.918 120.200 -0.019 0.000 2.232 103 E HA 0.793 5.144 4.350 0.000 0.000 0.264 103 E C 0.628 177.215 176.600 -0.021 0.000 0.973 103 E CA 0.273 56.661 56.400 -0.020 0.000 0.849 103 E CB 1.647 31.337 29.700 -0.018 0.000 1.198 103 E HN 1.801 nan 8.360 nan 0.000 0.407 104 G N 0.762 109.549 108.800 -0.022 0.000 2.356 104 G HA2 0.404 4.364 3.960 0.000 0.000 0.294 104 G HA3 0.404 4.364 3.960 0.000 0.000 0.294 104 G C -2.871 172.016 174.900 -0.022 0.000 1.423 104 G CA -0.886 44.201 45.100 -0.022 0.000 0.806 104 G HN 0.296 nan 8.290 nan 0.000 0.527 105 P HA 0.271 nan 4.420 nan 0.000 0.269 105 P C -0.376 176.911 177.300 -0.023 0.000 1.215 105 P CA -0.316 62.772 63.100 -0.021 0.000 0.780 105 P CB 0.635 32.324 31.700 -0.019 0.000 0.898 106 K N 1.616 122.002 120.400 -0.024 0.000 2.339 106 K HA 0.278 4.598 4.320 0.000 0.000 0.286 106 K C -0.316 176.269 176.600 -0.026 0.000 1.050 106 K CA -0.135 56.134 56.287 -0.030 0.000 0.956 106 K CB 0.077 32.558 32.500 -0.032 0.000 0.990 106 K HN 0.613 nan 8.250 nan 0.000 0.475 107 T N 0.059 114.595 114.554 -0.030 0.000 2.924 107 T HA 0.678 5.028 4.350 0.000 0.000 0.291 107 T C -0.543 174.133 174.700 -0.041 0.000 1.045 107 T CA -0.783 61.309 62.100 -0.014 0.000 1.015 107 T CB 1.655 70.529 68.868 0.011 0.000 1.103 107 T HN 0.628 nan 8.240 nan 0.000 0.496 108 S N -0.059 115.633 115.700 -0.014 0.000 2.636 108 S HA 0.765 5.235 4.470 0.000 0.000 0.266 108 S C -1.944 172.693 174.600 0.062 0.000 1.147 108 S CA -1.214 56.930 58.200 -0.094 0.000 0.815 108 S CB 1.151 64.258 63.200 -0.153 0.000 1.119 108 S HN 1.448 nan 8.310 nan 0.000 0.470 109 W N 0.215 121.469 121.300 -0.077 0.000 3.213 109 W HA 0.685 5.345 4.660 0.000 0.000 0.318 109 W C -1.558 174.907 176.519 -0.091 0.000 1.248 109 W CA -0.414 56.891 57.345 -0.068 0.000 1.187 109 W CB 0.826 30.245 29.460 -0.068 0.000 1.403 109 W HN 1.161 nan 8.180 nan 0.000 0.556 110 T N 0.169 114.940 114.554 0.362 0.000 2.900 110 T HA 0.739 5.089 4.350 0.000 0.000 0.295 110 T C -1.077 173.814 174.700 0.318 0.000 1.044 110 T CA -0.929 61.307 62.100 0.227 0.000 0.995 110 T CB 2.879 71.797 68.868 0.084 0.000 1.072 110 T HN 0.601 nan 8.240 nan 0.000 0.473 111 R N 1.136 121.795 120.500 0.265 0.000 2.575 111 R HA 0.593 4.933 4.340 0.000 0.000 0.293 111 R C -1.055 175.438 176.300 0.322 0.000 0.983 111 R CA -0.741 55.495 56.100 0.227 0.000 0.887 111 R CB 2.262 32.644 30.300 0.137 0.000 1.184 111 R HN 0.865 nan 8.270 nan 0.000 0.445 112 E N 3.232 123.605 120.200 0.289 0.000 2.314 112 E HA 0.304 4.654 4.350 0.000 0.000 0.272 112 E C -1.634 175.013 176.600 0.078 0.000 0.884 112 E CA -0.892 55.666 56.400 0.263 0.000 0.753 112 E CB 1.769 31.565 29.700 0.159 0.000 1.213 112 E HN 0.204 nan 8.360 nan 0.000 0.432 113 L N 3.883 125.067 121.223 -0.065 0.000 2.287 113 L HA 0.365 4.705 4.340 0.000 0.000 0.287 113 L C 0.137 176.962 176.870 -0.074 0.000 1.022 113 L CA -0.082 54.606 54.840 -0.254 0.000 0.814 113 L CB 1.365 43.059 42.059 -0.608 0.000 1.217 113 L HN 0.743 nan 8.230 nan 0.000 0.420 114 T N 0.267 114.808 114.554 -0.020 0.000 2.770 114 T HA 0.198 4.548 4.350 0.000 0.000 0.281 114 T C 1.042 175.752 174.700 0.018 0.000 0.981 114 T CA -0.165 61.944 62.100 0.016 0.000 0.955 114 T CB 0.529 69.419 68.868 0.036 0.000 1.060 114 T HN 0.637 nan 8.240 nan 0.000 0.531 115 N N 0.113 118.826 118.700 0.022 0.000 2.398 115 N HA -0.038 4.702 4.740 0.000 0.000 0.188 115 N C 0.346 175.872 175.510 0.028 0.000 1.122 115 N CA 0.301 53.362 53.050 0.020 0.000 0.866 115 N CB -0.235 38.261 38.487 0.015 0.000 0.970 115 N HN 0.830 nan 8.380 nan 0.000 0.462 116 D N -1.118 119.305 120.400 0.039 0.000 2.559 116 D HA 0.222 4.862 4.640 0.000 0.000 0.234 116 D C 0.821 177.161 176.300 0.066 0.000 1.226 116 D CA -0.265 53.761 54.000 0.044 0.000 0.830 116 D CB -0.480 40.343 40.800 0.037 0.000 1.028 116 D HN 0.216 nan 8.370 nan 0.000 0.492 117 G N 0.380 109.235 108.800 0.091 0.000 2.149 117 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 117 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 117 G C -0.265 174.791 174.900 0.261 0.000 1.018 117 G CA -0.029 45.157 45.100 0.143 0.000 0.728 117 G HN 0.457 nan 8.290 nan 0.000 0.508 118 E N -1.246 119.097 120.200 0.238 0.000 2.299 118 E HA 0.731 5.081 4.350 0.000 0.000 0.265 118 E C -0.778 175.887 176.600 0.108 0.000 0.911 118 E CA -1.143 55.412 56.400 0.259 0.000 0.789 118 E CB 2.263 32.047 29.700 0.139 0.000 1.246 118 E HN 0.249 nan 8.360 nan 0.000 0.427 119 L N 2.603 123.807 121.223 -0.032 0.000 2.356 119 L HA 0.523 4.863 4.340 0.000 0.000 0.277 119 L C -1.590 175.283 176.870 0.005 0.000 0.996 119 L CA -0.278 54.369 54.840 -0.323 0.000 0.822 119 L CB 1.134 42.531 42.059 -1.103 0.000 1.256 119 L HN 0.487 nan 8.230 nan 0.000 0.413 120 I N 5.720 126.308 120.570 0.030 0.000 2.378 120 I HA 0.402 4.572 4.170 0.000 0.000 0.291 120 I C -1.041 175.146 176.117 0.117 0.000 0.992 120 I CA -0.823 60.534 61.300 0.093 0.000 1.154 120 I CB 1.852 39.894 38.000 0.070 0.000 1.315 120 I HN 0.497 nan 8.210 nan 0.000 0.448 121 L N 7.103 128.421 121.223 0.157 0.000 2.313 121 L HA 0.634 4.974 4.340 0.000 0.000 0.283 121 L C -0.028 176.916 176.870 0.123 0.000 1.013 121 L CA 0.208 55.132 54.840 0.141 0.000 0.816 121 L CB 1.698 43.863 42.059 0.177 0.000 1.236 121 L HN 0.727 nan 8.230 nan 0.000 0.419 122 T N 2.829 117.466 114.554 0.139 0.000 2.885 122 T HA 0.763 5.113 4.350 0.000 0.000 0.285 122 T C -0.357 174.441 174.700 0.163 0.000 1.019 122 T CA -0.749 61.425 62.100 0.123 0.000 1.010 122 T CB 1.276 70.203 68.868 0.099 0.000 1.022 122 T HN 0.615 nan 8.240 nan 0.000 0.466 123 M N 2.394 122.080 119.600 0.144 0.000 2.327 123 M HA 0.430 4.910 4.480 0.000 0.000 0.298 123 M C -0.966 175.402 176.300 0.114 0.000 1.065 123 M CA -0.600 54.799 55.300 0.165 0.000 0.916 123 M CB 2.862 35.561 32.600 0.165 0.000 1.630 123 M HN 0.741 nan 8.290 nan 0.000 0.442 124 T N 1.805 116.415 114.554 0.093 0.000 2.829 124 T HA 0.784 5.134 4.350 0.000 0.000 0.280 124 T C -0.765 173.955 174.700 0.034 0.000 0.999 124 T CA -0.758 61.373 62.100 0.050 0.000 0.983 124 T CB 1.754 70.638 68.868 0.028 0.000 0.968 124 T HN 0.691 nan 8.240 nan 0.000 0.446 125 A N 3.078 125.909 122.820 0.018 0.000 2.545 125 A HA 0.654 4.975 4.320 0.000 0.000 0.300 125 A C 0.272 177.853 177.584 -0.005 0.000 1.252 125 A CA -0.563 51.476 52.037 0.003 0.000 0.753 125 A CB 0.090 19.088 19.000 -0.004 0.000 1.144 125 A HN 0.810 nan 8.150 nan 0.000 0.457 126 D N 1.274 121.669 120.400 -0.009 0.000 4.438 126 D HA -0.261 4.379 4.640 0.000 0.000 0.158 126 D C 0.458 176.753 176.300 -0.008 0.000 0.686 126 D CA 2.710 56.703 54.000 -0.012 0.000 1.183 126 D CB -0.786 40.005 40.800 -0.013 0.000 0.623 126 D HN 0.780 nan 8.370 nan 0.000 0.521 127 D N 0.479 120.875 120.400 -0.006 0.000 2.440 127 D HA 0.347 4.987 4.640 0.000 0.000 0.216 127 D C -0.032 176.269 176.300 0.001 0.000 1.150 127 D CA -0.228 53.770 54.000 -0.003 0.000 0.832 127 D CB 0.460 41.257 40.800 -0.005 0.000 0.992 127 D HN 0.192 nan 8.370 nan 0.000 0.502 128 V N 1.027 120.942 119.914 0.002 0.000 2.394 128 V HA 0.399 4.520 4.120 0.000 0.000 0.282 128 V C -0.226 175.880 176.094 0.020 0.000 1.031 128 V CA -0.849 61.456 62.300 0.007 0.000 0.881 128 V CB 1.931 33.753 31.823 -0.002 0.000 0.982 128 V HN 0.025 nan 8.190 nan 0.000 0.451 129 V N 4.739 124.670 119.914 0.027 0.000 2.409 129 V HA 0.347 4.467 4.120 0.000 0.000 0.291 129 V C -0.060 176.068 176.094 0.055 0.000 1.020 129 V CA -0.542 61.784 62.300 0.042 0.000 0.848 129 V CB 1.642 33.487 31.823 0.037 0.000 0.990 129 V HN 1.020 nan 8.190 nan 0.000 0.430 130 C N 4.980 124.329 119.300 0.080 0.000 2.319 130 C HA 0.786 5.246 4.460 0.000 0.000 0.335 130 C C 0.475 175.517 174.990 0.087 0.000 1.274 130 C CA 0.064 59.144 59.018 0.104 0.000 1.806 130 C CB 0.312 28.160 27.740 0.180 0.000 2.329 130 C HN 0.933 nan 8.230 nan 0.000 0.524 131 T N 6.180 120.770 114.554 0.059 0.000 2.792 131 T HA 0.555 4.906 4.350 0.000 0.000 0.280 131 T C -0.587 174.107 174.700 -0.010 0.000 0.990 131 T CA -0.391 61.730 62.100 0.035 0.000 0.960 131 T CB 0.817 69.701 68.868 0.026 0.000 0.939 131 T HN 0.760 nan 8.240 nan 0.000 0.439 132 R N 1.814 122.293 120.500 -0.035 0.000 2.532 132 R HA 0.683 5.023 4.340 0.000 0.000 0.297 132 R C -1.330 174.825 176.300 -0.242 0.000 0.984 132 R CA -0.771 55.218 56.100 -0.186 0.000 0.884 132 R CB 2.118 32.291 30.300 -0.211 0.000 1.182 132 R HN 0.364 nan 8.270 nan 0.000 0.442 133 V N 3.949 123.659 119.914 -0.340 0.000 2.459 133 V HA 0.501 4.621 4.120 0.000 0.000 0.295 133 V C -0.963 174.930 176.094 -0.336 0.000 1.029 133 V CA -0.794 61.386 62.300 -0.199 0.000 0.874 133 V CB 1.169 32.949 31.823 -0.071 0.000 0.985 133 V HN 0.593 nan 8.190 nan 0.000 0.438 134 Y N 2.829 123.161 120.300 0.054 0.000 2.602 134 Y HA 0.825 5.375 4.550 0.000 0.000 0.342 134 Y C 0.105 176.208 175.900 0.339 0.000 1.029 134 Y CA -1.118 57.085 58.100 0.172 0.000 1.080 134 Y CB 2.147 40.725 38.460 0.196 0.000 1.284 134 Y HN 0.540 nan 8.280 nan 0.000 0.485 135 V N -1.592 118.655 119.914 0.555 0.000 3.102 135 V HA 0.662 4.782 4.120 0.000 0.000 0.312 135 V C -0.606 175.592 176.094 0.173 0.000 1.135 135 V CA -1.759 60.783 62.300 0.402 0.000 1.022 135 V CB 1.943 33.873 31.823 0.178 0.000 1.056 135 V HN 0.744 nan 8.190 nan 0.000 0.436 136 R N 1.390 121.741 120.500 -0.249 0.000 2.537 136 R HA 0.290 4.630 4.340 0.000 0.000 0.280 136 R C 0.124 176.280 176.300 -0.240 0.000 1.058 136 R CA -0.092 55.672 56.100 -0.560 0.000 1.057 136 R CB 0.881 30.813 30.300 -0.614 0.000 0.973 136 R HN 0.912 nan 8.270 nan 0.000 0.438 137 E N 0.000 120.067 120.200 -0.222 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 137 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440