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 2wo1_1_A DATA FIRST_RESID 27 DATA SEQUENCE ETGEVTLLDS RSVQGELGWI ASPLEGGWEE VSIMDXKNTP IRTYQVcNVM DATA SEQUENCE EPSQNNWLRT DWITREGAQR VYIEIKFTLR DcNSLPGVMG TcKETFNLYY DATA SEQUENCE YESDNDKERF IRENQFVKID TIAADESFTQ VDXXDRIMKL NTEIRDVGPL DATA SEQUENCE SKKGFYLAFQ DVGAcIALVS VRVFYKRTKH HHH 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.496 176.600 -0.173 0.000 1.382 27 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 27 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 28 T N -1.359 113.127 114.554 -0.114 0.000 2.889 28 T HA 0.826 5.175 4.350 -0.001 0.000 0.278 28 T C 0.200 174.858 174.700 -0.070 0.000 0.995 28 T CA 0.691 62.733 62.100 -0.097 0.000 0.966 28 T CB 1.005 69.836 68.868 -0.063 0.000 1.237 28 T HN 1.353 nan 8.240 nan 0.000 0.591 29 G N 0.480 109.237 108.800 -0.071 0.000 2.353 29 G HA2 0.139 4.099 3.960 -0.001 0.000 0.424 29 G HA3 0.139 4.099 3.960 -0.001 0.000 0.424 29 G C -1.602 173.230 174.900 -0.114 0.000 1.320 29 G CA -0.853 44.194 45.100 -0.089 0.000 0.995 29 G HN 0.794 nan 8.290 nan 0.000 0.580 30 E N -0.650 119.459 120.200 -0.153 0.000 2.229 30 E HA 0.466 4.816 4.350 -0.001 0.000 0.283 30 E C -0.290 176.183 176.600 -0.212 0.000 1.030 30 E CA -0.607 55.696 56.400 -0.162 0.000 0.836 30 E CB 2.237 31.705 29.700 -0.387 0.000 1.068 30 E HN 0.355 nan 8.360 nan 0.000 0.401 31 V N 3.657 123.378 119.914 -0.322 0.000 2.350 31 V HA 0.134 4.253 4.120 -0.001 0.000 0.276 31 V C 0.148 176.122 176.094 -0.198 0.000 1.028 31 V CA -0.597 61.453 62.300 -0.416 0.000 0.860 31 V CB 1.468 32.734 31.823 -0.927 0.000 0.990 31 V HN 0.683 nan 8.190 nan 0.000 0.453 32 T N 6.781 121.302 114.554 -0.056 0.000 2.761 32 T HA 0.373 4.723 4.350 -0.001 0.000 0.296 32 T C 1.177 175.939 174.700 0.104 0.000 0.934 32 T CA -0.117 62.027 62.100 0.074 0.000 1.091 32 T CB 0.906 69.793 68.868 0.033 0.000 0.896 32 T HN 0.437 nan 8.240 nan 0.000 0.515 33 L N 2.877 124.204 121.223 0.173 0.000 2.253 33 L HA 0.384 4.723 4.340 -0.001 0.000 0.205 33 L C 0.196 177.120 176.870 0.089 0.000 1.078 33 L CA 0.380 55.302 54.840 0.138 0.000 0.805 33 L CB 0.082 42.242 42.059 0.169 0.000 0.963 33 L HN 0.366 nan 8.230 nan 0.000 0.459 34 L N -0.502 120.799 121.223 0.130 0.000 2.526 34 L HA 0.484 4.823 4.340 -0.001 0.000 0.263 34 L C -1.987 174.988 176.870 0.175 0.000 0.943 34 L CA -0.286 54.636 54.840 0.137 0.000 0.859 34 L CB 2.003 44.144 42.059 0.136 0.000 1.313 34 L HN -0.203 nan 8.230 nan 0.000 0.406 35 D N 1.454 121.945 120.400 0.151 0.000 2.421 35 D HA 0.289 4.928 4.640 -0.001 0.000 0.254 35 D C 0.870 177.247 176.300 0.129 0.000 1.238 35 D CA 0.445 54.529 54.000 0.140 0.000 0.919 35 D CB 1.671 42.524 40.800 0.088 0.000 1.152 35 D HN 0.595 nan 8.370 nan 0.000 0.552 36 S N 3.711 119.515 115.700 0.173 0.000 2.400 36 S HA -0.202 4.267 4.470 -0.001 0.000 0.232 36 S C 1.667 176.275 174.600 0.014 0.000 1.025 36 S CA 0.667 58.931 58.200 0.107 0.000 0.993 36 S CB -0.101 63.180 63.200 0.135 0.000 0.808 36 S HN 0.499 nan 8.310 nan 0.000 0.478 37 R N 0.532 121.053 120.500 0.034 0.000 2.189 37 R HA 0.123 4.463 4.340 -0.001 0.000 0.223 37 R C 2.278 178.579 176.300 0.001 0.000 1.092 37 R CA 1.073 57.177 56.100 0.007 0.000 0.989 37 R CB -0.385 29.926 30.300 0.019 0.000 0.876 37 R HN 0.513 nan 8.270 nan 0.000 0.457 38 S N 0.190 115.900 115.700 0.016 0.000 2.524 38 S HA 0.080 4.549 4.470 -0.001 0.000 0.216 38 S C 0.561 175.167 174.600 0.010 0.000 0.987 38 S CA -0.250 57.958 58.200 0.013 0.000 0.909 38 S CB 0.381 63.595 63.200 0.023 0.000 0.781 38 S HN -0.069 nan 8.310 nan 0.000 0.521 39 V N 3.966 123.884 119.914 0.007 0.000 2.540 39 V HA 0.114 4.233 4.120 -0.001 0.000 0.297 39 V C -0.064 176.023 176.094 -0.011 0.000 1.024 39 V CA 0.272 62.575 62.300 0.005 0.000 1.105 39 V CB 0.863 32.681 31.823 -0.008 0.000 0.938 39 V HN 0.422 nan 8.190 nan 0.000 0.482 40 Q N 4.344 124.145 119.800 0.002 0.000 2.360 40 Q HA 0.590 4.930 4.340 -0.001 0.000 0.254 40 Q C 0.591 176.590 176.000 -0.001 0.000 0.975 40 Q CA 0.583 56.385 55.803 -0.002 0.000 0.912 40 Q CB 1.449 30.190 28.738 0.006 0.000 1.212 40 Q HN 1.096 nan 8.270 nan 0.000 0.452 41 G N 2.794 111.587 108.800 -0.012 0.000 2.472 41 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.205 41 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.205 41 G C -0.844 174.042 174.900 -0.022 0.000 1.270 41 G CA -0.887 44.207 45.100 -0.009 0.000 0.974 41 G HN 0.463 nan 8.290 nan 0.000 0.542 42 E N 0.371 120.567 120.200 -0.007 0.000 2.373 42 E HA 0.346 4.696 4.350 -0.001 0.000 0.267 42 E C 1.667 178.257 176.600 -0.017 0.000 1.032 42 E CA -0.348 56.045 56.400 -0.012 0.000 0.889 42 E CB 1.210 30.924 29.700 0.023 0.000 0.984 42 E HN 0.452 nan 8.360 nan 0.000 0.425 43 L N 1.169 122.340 121.223 -0.087 0.000 2.093 43 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 43 L C 1.398 178.316 176.870 0.081 0.000 1.085 43 L CA 1.199 55.928 54.840 -0.184 0.000 0.755 43 L CB -0.311 41.347 42.059 -0.668 0.000 0.904 43 L HN 0.895 nan 8.230 nan 0.000 0.435 44 G N -1.633 107.266 108.800 0.165 0.000 2.147 44 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 44 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 44 G C -0.328 174.860 174.900 0.480 0.000 1.005 44 G CA -0.294 44.979 45.100 0.288 0.000 0.713 44 G HN 0.130 nan 8.290 nan 0.000 0.515 45 W N -0.343 121.051 121.300 0.158 0.000 2.303 45 W HA 0.752 5.411 4.660 -0.001 0.000 0.334 45 W C 0.308 176.882 176.519 0.090 0.000 1.197 45 W CA -1.526 55.880 57.345 0.102 0.000 1.262 45 W CB 0.486 29.950 29.460 0.007 0.000 1.153 45 W HN -0.033 nan 8.180 nan 0.000 0.596 46 I N 2.703 123.419 120.570 0.244 0.000 2.389 46 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 46 I C 0.052 176.239 176.117 0.116 0.000 0.999 46 I CA -1.442 59.960 61.300 0.170 0.000 1.129 46 I CB 0.388 38.462 38.000 0.124 0.000 1.288 46 I HN 0.399 nan 8.210 nan 0.000 0.444 47 A N 4.528 127.446 122.820 0.163 0.000 2.301 47 A HA 0.663 4.982 4.320 -0.001 0.000 0.312 47 A C -0.020 177.680 177.584 0.194 0.000 1.182 47 A CA -0.407 51.747 52.037 0.195 0.000 0.826 47 A CB 0.953 20.125 19.000 0.287 0.000 1.134 47 A HN 0.626 nan 8.150 nan 0.000 0.501 48 S N 3.869 119.702 115.700 0.223 0.000 2.774 48 S HA 0.613 5.083 4.470 -0.001 0.000 0.297 48 S C -2.803 171.940 174.600 0.238 0.000 1.143 48 S CA -1.399 56.913 58.200 0.187 0.000 1.090 48 S CB 1.012 64.274 63.200 0.103 0.000 1.019 48 S HN 0.594 nan 8.310 nan 0.000 0.482 49 P HA 0.133 nan 4.420 nan 0.000 0.272 49 P C 0.906 178.303 177.300 0.162 0.000 1.230 49 P CA -0.430 62.758 63.100 0.146 0.000 0.788 49 P CB 0.722 32.489 31.700 0.113 0.000 0.949 50 L N -0.225 121.081 121.223 0.137 0.000 2.141 50 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 50 L C 1.282 178.237 176.870 0.143 0.000 1.094 50 L CA 1.576 56.502 54.840 0.144 0.000 0.763 50 L CB -0.212 41.918 42.059 0.117 0.000 0.908 50 L HN 0.460 nan 8.230 nan 0.000 0.437 51 E N -1.999 118.270 120.200 0.115 0.000 2.317 51 E HA 0.396 4.745 4.350 -0.001 0.000 0.270 51 E C 0.200 176.850 176.600 0.082 0.000 0.885 51 E CA 0.139 56.598 56.400 0.098 0.000 0.760 51 E CB 2.012 31.755 29.700 0.073 0.000 1.227 51 E HN 0.058 nan 8.360 nan 0.000 0.434 52 G N 1.346 110.187 108.800 0.069 0.000 2.205 52 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.261 52 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.261 52 G C 0.483 175.396 174.900 0.022 0.000 0.980 52 G CA 0.294 45.418 45.100 0.039 0.000 0.632 52 G HN 0.751 nan 8.290 nan 0.000 0.533 53 G N -0.869 107.963 108.800 0.054 0.000 3.434 53 G HA2 0.470 4.429 3.960 -0.001 0.000 0.197 53 G HA3 0.470 4.429 3.960 -0.001 0.000 0.197 53 G C -0.149 174.764 174.900 0.022 0.000 1.559 53 G CA -0.441 44.660 45.100 0.002 0.000 0.852 53 G HN 0.315 nan 8.290 nan 0.000 0.682 54 W N 2.026 123.387 121.300 0.102 0.000 2.308 54 W HA 0.464 5.123 4.660 -0.001 0.000 0.324 54 W C 0.361 177.035 176.519 0.258 0.000 1.387 54 W CA 0.193 57.633 57.345 0.157 0.000 1.250 54 W CB 0.443 29.974 29.460 0.117 0.000 1.257 54 W HN 0.201 nan 8.180 nan 0.000 0.554 55 E N 1.912 122.424 120.200 0.520 0.000 2.272 55 E HA 0.098 4.447 4.350 -0.001 0.000 0.269 55 E C -1.162 175.498 176.600 0.100 0.000 0.877 55 E CA -1.130 55.455 56.400 0.308 0.000 0.755 55 E CB 2.187 31.975 29.700 0.146 0.000 1.192 55 E HN 0.403 nan 8.360 nan 0.000 0.422 56 E N 2.225 122.289 120.200 -0.227 0.000 2.257 56 E HA 0.223 4.572 4.350 -0.001 0.000 0.278 56 E C -1.185 175.271 176.600 -0.240 0.000 1.049 56 E CA -0.224 55.826 56.400 -0.583 0.000 0.876 56 E CB 0.768 30.073 29.700 -0.659 0.000 1.035 56 E HN 0.113 nan 8.360 nan 0.000 0.419 57 V N 3.658 123.456 119.914 -0.193 0.000 2.588 57 V HA 0.225 4.345 4.120 -0.001 0.000 0.304 57 V C -0.244 175.790 176.094 -0.100 0.000 1.042 57 V CA -0.871 61.368 62.300 -0.100 0.000 0.877 57 V CB 2.066 33.862 31.823 -0.044 0.000 0.996 57 V HN 0.599 nan 8.190 nan 0.000 0.425 58 S N 5.311 120.963 115.700 -0.080 0.000 2.499 58 S HA 0.704 5.173 4.470 -0.001 0.000 0.279 58 S C -0.231 174.344 174.600 -0.043 0.000 1.219 58 S CA -0.405 57.755 58.200 -0.067 0.000 1.062 58 S CB 0.578 63.741 63.200 -0.062 0.000 0.978 58 S HN 0.676 nan 8.310 nan 0.000 0.489 59 I N 0.463 121.012 120.570 -0.036 0.000 2.646 59 I HA 0.658 4.828 4.170 -0.001 0.000 0.299 59 I C -0.824 175.281 176.117 -0.020 0.000 1.036 59 I CA -1.157 60.130 61.300 -0.023 0.000 1.074 59 I CB 1.795 39.786 38.000 -0.015 0.000 1.258 59 I HN 0.489 nan 8.210 nan 0.000 0.430 60 M N 4.685 124.276 119.600 -0.016 0.000 2.754 60 M HA 0.334 4.814 4.480 -0.001 0.000 0.327 60 M C -0.571 175.723 176.300 -0.011 0.000 1.288 60 M CA 0.035 55.327 55.300 -0.014 0.000 1.324 60 M CB -0.373 32.219 32.600 -0.013 0.000 1.169 60 M HN 0.748 nan 8.290 nan 0.000 0.494 64 N N 0.652 119.348 118.700 -0.007 0.000 2.307 64 N HA 0.015 4.754 4.740 -0.001 0.000 0.248 64 N C -0.999 174.504 175.510 -0.010 0.000 1.322 64 N CA -0.162 52.883 53.050 -0.008 0.000 0.861 64 N CB 0.696 39.178 38.487 -0.008 0.000 1.303 64 N HN 0.503 nan 8.380 nan 0.000 0.498 65 T N 0.007 114.555 114.554 -0.011 0.000 2.832 65 T HA 0.376 4.726 4.350 -0.001 0.000 0.296 65 T C -2.671 172.019 174.700 -0.016 0.000 0.968 65 T CA -1.383 60.709 62.100 -0.013 0.000 1.107 65 T CB 1.411 70.272 68.868 -0.012 0.000 0.916 65 T HN 0.015 nan 8.240 nan 0.000 0.517 66 P HA 0.328 nan 4.420 nan 0.000 0.276 66 P C -0.410 176.871 177.300 -0.031 0.000 1.243 66 P CA -0.429 62.655 63.100 -0.026 0.000 0.768 66 P CB 0.183 31.866 31.700 -0.028 0.000 0.856 67 I N 0.014 120.564 120.570 -0.033 0.000 2.569 67 I HA 0.606 4.775 4.170 -0.001 0.000 0.296 67 I C 0.013 176.096 176.117 -0.056 0.000 1.028 67 I CA -1.583 59.693 61.300 -0.040 0.000 1.082 67 I CB 2.583 40.567 38.000 -0.027 0.000 1.264 67 I HN 0.112 nan 8.210 nan 0.000 0.429 68 R N 3.519 123.972 120.500 -0.077 0.000 2.390 68 R HA 0.589 4.928 4.340 -0.001 0.000 0.291 68 R C -0.633 175.602 176.300 -0.108 0.000 1.070 68 R CA 0.153 56.181 56.100 -0.121 0.000 1.014 68 R CB 0.914 31.122 30.300 -0.154 0.000 1.007 68 R HN 0.989 nan 8.270 nan 0.000 0.466 69 T N 0.409 114.888 114.554 -0.125 0.000 2.883 69 T HA 0.348 4.697 4.350 -0.001 0.000 0.296 69 T C -1.142 173.492 174.700 -0.110 0.000 1.117 69 T CA -0.687 61.375 62.100 -0.062 0.000 1.006 69 T CB 1.201 70.069 68.868 -0.000 0.000 1.191 69 T HN 0.506 nan 8.240 nan 0.000 0.508 70 Y N 0.732 121.044 120.300 0.021 0.000 2.335 70 Y HA 0.539 5.088 4.550 -0.001 0.000 0.338 70 Y C 0.469 176.545 175.900 0.294 0.000 0.977 70 Y CA -0.548 57.630 58.100 0.130 0.000 1.114 70 Y CB 1.980 40.482 38.460 0.070 0.000 1.182 70 Y HN 0.623 nan 8.280 nan 0.000 0.463 71 Q N 2.645 122.721 119.800 0.461 0.000 2.394 71 Q HA 0.752 5.092 4.340 -0.001 0.000 0.273 71 Q C -1.692 174.367 176.000 0.098 0.000 1.089 71 Q CA -1.145 54.808 55.803 0.250 0.000 0.812 71 Q CB 3.551 32.349 28.738 0.100 0.000 1.353 71 Q HN 0.473 nan 8.270 nan 0.000 0.438 72 V N 0.602 120.382 119.914 -0.224 0.000 2.932 72 V HA 0.560 4.679 4.120 -0.001 0.000 0.307 72 V C -1.794 174.122 176.094 -0.297 0.000 1.147 72 V CA -0.355 61.705 62.300 -0.400 0.000 0.951 72 V CB 2.175 33.416 31.823 -0.969 0.000 1.031 72 V HN 0.997 nan 8.190 nan 0.000 0.426 73 c N 5.881 124.361 118.600 -0.200 0.000 3.104 73 c HA 0.450 5.020 4.570 -0.001 0.000 0.206 73 c C 0.040 174.068 174.090 -0.104 0.000 1.429 73 c CA -0.629 55.619 56.329 -0.135 0.000 1.105 73 c CB -1.024 41.437 42.510 -0.081 0.000 1.904 73 c HN 0.863 nan 8.230 nan 0.000 0.626 74 N N 1.307 119.934 118.700 -0.122 0.000 2.802 74 N HA 0.060 4.799 4.740 -0.001 0.000 0.288 74 N C 1.541 177.014 175.510 -0.062 0.000 1.268 74 N CA 0.228 53.229 53.050 -0.082 0.000 1.035 74 N CB 0.730 39.166 38.487 -0.085 0.000 1.353 74 N HN 0.714 nan 8.380 nan 0.000 0.522 75 V N -2.712 117.169 119.914 -0.055 0.000 3.141 75 V HA -0.027 4.092 4.120 -0.001 0.000 0.265 75 V C 1.564 177.643 176.094 -0.025 0.000 1.126 75 V CA 1.140 63.417 62.300 -0.039 0.000 1.141 75 V CB -0.556 31.247 31.823 -0.032 0.000 0.743 75 V HN 0.278 nan 8.190 nan 0.000 0.492 76 M N 0.038 119.624 119.600 -0.024 0.000 2.502 76 M HA 0.288 4.768 4.480 -0.001 0.000 0.243 76 M C 0.229 176.522 176.300 -0.013 0.000 1.130 76 M CA 0.537 55.828 55.300 -0.015 0.000 1.055 76 M CB 0.104 32.696 32.600 -0.014 0.000 1.457 76 M HN 0.448 nan 8.290 nan 0.000 0.488 77 E N 1.958 122.148 120.200 -0.017 0.000 2.179 77 E HA 0.336 4.686 4.350 -0.001 0.000 0.275 77 E C -2.298 174.297 176.600 -0.008 0.000 0.945 77 E CA -2.002 54.391 56.400 -0.012 0.000 0.792 77 E CB 1.577 31.268 29.700 -0.015 0.000 1.125 77 E HN -0.011 nan 8.360 nan 0.000 0.397 78 P HA 0.050 nan 4.420 nan 0.000 0.276 78 P C -0.579 176.726 177.300 0.008 0.000 1.261 78 P CA -0.420 62.683 63.100 0.004 0.000 0.800 78 P CB 0.627 32.331 31.700 0.006 0.000 1.066 79 S N -1.667 114.042 115.700 0.015 0.000 3.631 79 S HA -0.124 4.345 4.470 -0.001 0.000 0.366 79 S C 0.216 174.833 174.600 0.028 0.000 0.993 79 S CA 0.497 58.712 58.200 0.025 0.000 1.167 79 S CB -1.591 61.624 63.200 0.026 0.000 0.909 79 S HN 0.502 nan 8.310 nan 0.000 0.478 80 Q N 1.204 121.015 119.800 0.018 0.000 2.286 80 Q HA 0.488 4.827 4.340 -0.001 0.000 0.257 80 Q C 0.417 176.441 176.000 0.039 0.000 0.941 80 Q CA -0.041 55.769 55.803 0.011 0.000 0.912 80 Q CB 1.015 29.736 28.738 -0.028 0.000 1.192 80 Q HN 0.498 nan 8.270 nan 0.000 0.410 81 N N 2.820 121.564 118.700 0.074 0.000 2.732 81 N HA 0.088 4.827 4.740 -0.001 0.000 0.235 81 N C -1.637 174.014 175.510 0.236 0.000 1.466 81 N CA -0.165 52.979 53.050 0.157 0.000 0.751 81 N CB 0.371 38.987 38.487 0.215 0.000 1.317 81 N HN 0.304 nan 8.380 nan 0.000 0.525 82 N N 1.378 120.149 118.700 0.117 0.000 2.437 82 N HA 0.268 5.008 4.740 -0.001 0.000 0.259 82 N C -0.993 174.723 175.510 0.344 0.000 0.983 82 N CA -0.066 53.096 53.050 0.188 0.000 0.937 82 N CB 0.777 39.214 38.487 -0.084 0.000 1.122 82 N HN 0.328 nan 8.380 nan 0.000 0.499 83 W N 1.784 123.249 121.300 0.274 0.000 2.570 83 W HA 0.561 5.221 4.660 -0.000 0.000 0.337 83 W C -0.258 176.311 176.519 0.084 0.000 1.067 83 W CA -0.715 56.713 57.345 0.139 0.000 1.229 83 W CB 1.100 30.502 29.460 -0.097 0.000 1.355 83 W HN 0.223 nan 8.180 nan 0.000 0.555 84 L N 4.416 125.623 121.223 -0.028 0.000 2.476 84 L HA 0.593 4.933 4.340 -0.001 0.000 0.269 84 L C -0.598 176.136 176.870 -0.226 0.000 0.965 84 L CA -0.974 53.701 54.840 -0.275 0.000 0.845 84 L CB 1.143 42.639 42.059 -0.937 0.000 1.259 84 L HN 0.569 nan 8.230 nan 0.000 0.403 85 R N 1.763 122.155 120.500 -0.179 0.000 2.711 85 R HA 0.830 5.169 4.340 -0.001 0.000 0.284 85 R C -0.355 175.738 176.300 -0.345 0.000 0.968 85 R CA -0.218 55.743 56.100 -0.230 0.000 0.924 85 R CB 1.288 31.549 30.300 -0.065 0.000 1.162 85 R HN 0.661 nan 8.270 nan 0.000 0.465 86 T N -0.752 113.472 114.554 -0.549 0.000 2.701 86 T HA 0.081 4.431 4.350 -0.001 0.000 0.303 86 T C 0.256 174.920 174.700 -0.059 0.000 1.030 86 T CA -0.549 61.070 62.100 -0.801 0.000 1.010 86 T CB 0.395 68.861 68.868 -0.671 0.000 1.007 86 T HN 0.753 nan 8.240 nan 0.000 0.532 87 D N -0.769 119.694 120.400 0.105 0.000 2.414 87 D HA 0.062 4.702 4.640 -0.001 0.000 0.251 87 D C -0.353 175.974 176.300 0.044 0.000 1.252 87 D CA -1.006 53.164 54.000 0.283 0.000 0.999 87 D CB -0.114 40.876 40.800 0.316 0.000 1.093 87 D HN 0.808 nan 8.370 nan 0.000 0.515 88 W N -0.158 120.966 121.300 -0.294 0.000 2.251 88 W HA 0.340 5.000 4.660 -0.000 0.000 0.327 88 W C -0.618 175.587 176.519 -0.524 0.000 1.361 88 W CA -0.312 56.544 57.345 -0.816 0.000 1.234 88 W CB 0.179 29.284 29.460 -0.592 0.000 1.212 88 W HN 0.183 nan 8.180 nan 0.000 0.557 89 I N 6.585 126.372 120.570 -1.304 0.000 2.389 89 I HA 0.097 4.267 4.170 -0.001 0.000 0.288 89 I C 0.637 175.658 176.117 -1.826 0.000 0.999 89 I CA -0.861 59.664 61.300 -1.293 0.000 1.129 89 I CB 1.547 38.747 38.000 -1.333 0.000 1.288 89 I HN 0.307 nan 8.210 nan 0.000 0.444 90 T N 5.087 118.815 114.554 -1.377 0.000 2.930 90 T HA 0.108 4.458 4.350 -0.001 0.000 0.306 90 T C 1.293 175.742 174.700 -0.418 0.000 1.045 90 T CA -0.121 61.372 62.100 -1.013 0.000 1.134 90 T CB 0.453 69.082 68.868 -0.398 0.000 0.961 90 T HN 0.798 nan 8.240 nan 0.000 0.545 91 R N 2.922 123.315 120.500 -0.179 0.000 2.300 91 R HA 0.188 4.528 4.340 -0.001 0.000 0.199 91 R C 0.769 177.011 176.300 -0.096 0.000 0.920 91 R CA 0.007 56.108 56.100 0.003 0.000 1.046 91 R CB -0.103 30.213 30.300 0.026 0.000 0.984 91 R HN 0.780 nan 8.270 nan 0.000 0.493 92 E N -0.069 120.091 120.200 -0.067 0.000 3.304 92 E HA -0.262 4.087 4.350 -0.001 0.000 0.365 92 E C 0.852 177.387 176.600 -0.108 0.000 1.512 92 E CA 1.786 58.155 56.400 -0.051 0.000 1.642 92 E CB -1.554 28.140 29.700 -0.011 0.000 1.738 92 E HN 0.470 nan 8.360 nan 0.000 0.483 93 G N 0.591 109.284 108.800 -0.179 0.000 3.088 93 G HA2 0.455 4.415 3.960 -0.001 0.000 0.217 93 G HA3 0.455 4.415 3.960 -0.001 0.000 0.217 93 G C 0.184 174.920 174.900 -0.274 0.000 1.159 93 G CA 0.606 45.603 45.100 -0.172 0.000 0.760 93 G HN 0.594 nan 8.290 nan 0.000 0.550 94 A N -0.316 122.220 122.820 -0.473 0.000 2.316 94 A HA 0.631 4.950 4.320 -0.001 0.000 0.284 94 A C 0.865 178.269 177.584 -0.299 0.000 1.115 94 A CA -0.340 51.369 52.037 -0.546 0.000 0.812 94 A CB 0.855 19.208 19.000 -1.078 0.000 1.064 94 A HN 0.259 nan 8.150 nan 0.000 0.489 95 Q N -0.209 119.460 119.800 -0.219 0.000 2.353 95 Q HA 0.108 4.448 4.340 -0.001 0.000 0.240 95 Q C 0.555 176.424 176.000 -0.219 0.000 0.868 95 Q CA 0.181 55.872 55.803 -0.187 0.000 0.944 95 Q CB 0.650 29.307 28.738 -0.135 0.000 1.104 95 Q HN 0.718 nan 8.270 nan 0.000 0.531 96 R N 1.136 121.521 120.500 -0.191 0.000 2.338 96 R HA 0.463 4.803 4.340 -0.001 0.000 0.317 96 R C -1.432 174.713 176.300 -0.257 0.000 0.968 96 R CA -0.160 55.786 56.100 -0.257 0.000 0.849 96 R CB 1.233 31.415 30.300 -0.197 0.000 1.128 96 R HN -0.154 nan 8.270 nan 0.000 0.448 97 V N 5.283 124.935 119.914 -0.437 0.000 2.604 97 V HA 0.412 4.532 4.120 -0.001 0.000 0.305 97 V C -1.102 174.646 176.094 -0.578 0.000 1.043 97 V CA -0.762 61.318 62.300 -0.366 0.000 0.888 97 V CB 1.776 33.356 31.823 -0.405 0.000 0.995 97 V HN 0.672 nan 8.190 nan 0.000 0.429 98 Y N 4.020 123.997 120.300 -0.538 0.000 2.387 98 Y HA 0.705 5.254 4.550 -0.001 0.000 0.336 98 Y C -0.102 175.509 175.900 -0.482 0.000 1.067 98 Y CA -0.670 57.032 58.100 -0.664 0.000 1.114 98 Y CB 1.776 39.452 38.460 -1.307 0.000 1.208 98 Y HN 0.434 nan 8.280 nan 0.000 0.458 99 I N 2.482 123.014 120.570 -0.063 0.000 2.411 99 I HA 0.215 4.385 4.170 -0.001 0.000 0.284 99 I C -0.571 175.680 176.117 0.224 0.000 1.012 99 I CA -0.488 60.875 61.300 0.106 0.000 1.119 99 I CB 1.576 39.624 38.000 0.081 0.000 1.261 99 I HN 0.558 nan 8.210 nan 0.000 0.448 100 E N 7.610 128.012 120.200 0.338 0.000 2.133 100 E HA 0.573 4.923 4.350 -0.001 0.000 0.274 100 E C -1.244 175.548 176.600 0.322 0.000 0.930 100 E CA -0.541 56.068 56.400 0.349 0.000 0.770 100 E CB 1.111 31.052 29.700 0.400 0.000 1.104 100 E HN 0.527 nan 8.360 nan 0.000 0.403 101 I N 4.608 125.382 120.570 0.340 0.000 2.406 101 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 101 I C -0.276 176.111 176.117 0.451 0.000 0.999 101 I CA -0.791 60.742 61.300 0.387 0.000 1.124 101 I CB 1.680 39.945 38.000 0.441 0.000 1.289 101 I HN 0.268 nan 8.210 nan 0.000 0.441 102 K N 7.335 127.942 120.400 0.347 0.000 2.235 102 K HA 0.701 5.021 4.320 -0.001 0.000 0.266 102 K C -1.114 175.677 176.600 0.318 0.000 0.980 102 K CA -0.537 55.907 56.287 0.260 0.000 0.849 102 K CB 1.699 34.282 32.500 0.138 0.000 1.098 102 K HN 0.524 nan 8.250 nan 0.000 0.445 103 F N -1.666 118.351 119.950 0.111 0.000 2.678 103 F HA 0.436 4.963 4.527 -0.001 0.000 0.308 103 F C -0.600 175.249 175.800 0.083 0.000 1.118 103 F CA -1.126 56.925 58.000 0.085 0.000 0.959 103 F CB 1.161 40.219 39.000 0.096 0.000 1.305 103 F HN 0.385 nan 8.300 nan 0.000 0.443 104 T N 0.922 115.566 114.554 0.151 0.000 2.929 104 T HA 0.774 5.123 4.350 -0.001 0.000 0.284 104 T C -1.241 173.598 174.700 0.231 0.000 1.014 104 T CA -0.739 61.402 62.100 0.069 0.000 1.051 104 T CB 1.886 70.780 68.868 0.043 0.000 1.028 104 T HN 1.076 nan 8.240 nan 0.000 0.485 105 L N 1.442 122.758 121.223 0.155 0.000 2.562 105 L HA 0.505 4.845 4.340 -0.001 0.000 0.266 105 L C -0.743 176.178 176.870 0.085 0.000 0.949 105 L CA -0.883 54.075 54.840 0.197 0.000 0.879 105 L CB 1.771 44.062 42.059 0.386 0.000 1.278 105 L HN 0.608 nan 8.230 nan 0.000 0.404 106 R N 2.426 122.958 120.500 0.054 0.000 2.441 106 R HA 0.244 4.584 4.340 -0.001 0.000 0.284 106 R C -0.984 175.327 176.300 0.019 0.000 1.070 106 R CA -0.674 55.438 56.100 0.019 0.000 1.047 106 R CB 0.669 30.973 30.300 0.007 0.000 1.016 106 R HN 0.520 nan 8.270 nan 0.000 0.477 107 D N 1.439 121.839 120.400 0.001 0.000 2.434 107 D HA -0.024 4.616 4.640 -0.001 0.000 0.252 107 D C 0.969 177.270 176.300 0.002 0.000 1.185 107 D CA 0.029 54.029 54.000 -0.000 0.000 0.886 107 D CB 0.640 41.432 40.800 -0.013 0.000 1.148 107 D HN 0.431 nan 8.370 nan 0.000 0.483 108 c N 2.618 121.222 118.600 0.007 0.000 2.411 108 c HA -0.158 4.412 4.570 -0.001 0.000 0.279 108 c C 2.268 176.357 174.090 -0.000 0.000 1.288 108 c CA 0.252 56.583 56.329 0.004 0.000 1.764 108 c CB -0.714 41.800 42.510 0.006 0.000 1.974 108 c HN 0.648 nan 8.230 nan 0.000 0.498 109 N N 1.401 120.100 118.700 -0.000 0.000 2.205 109 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 109 N C 1.820 177.327 175.510 -0.004 0.000 1.015 109 N CA 1.816 54.865 53.050 -0.002 0.000 0.862 109 N CB -0.417 38.069 38.487 -0.003 0.000 0.986 109 N HN 0.705 nan 8.380 nan 0.000 0.429 110 S N -0.743 114.954 115.700 -0.006 0.000 2.593 110 S HA 0.144 4.613 4.470 -0.001 0.000 0.217 110 S C 0.413 175.009 174.600 -0.007 0.000 0.966 110 S CA -0.177 58.018 58.200 -0.007 0.000 0.914 110 S CB -0.151 63.043 63.200 -0.010 0.000 0.776 110 S HN 0.103 nan 8.310 nan 0.000 0.523 111 L N 2.971 124.191 121.223 -0.006 0.000 2.325 111 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 111 L C -2.496 174.370 176.870 -0.006 0.000 1.004 111 L CA -2.328 52.508 54.840 -0.007 0.000 0.823 111 L CB 1.837 43.891 42.059 -0.008 0.000 1.236 111 L HN 0.044 nan 8.230 nan 0.000 0.415 112 P HA 0.188 nan 4.420 nan 0.000 0.277 112 P C 0.573 177.870 177.300 -0.005 0.000 1.240 112 P CA 0.070 63.167 63.100 -0.005 0.000 0.798 112 P CB 1.389 33.086 31.700 -0.004 0.000 0.979 113 G N 1.376 110.174 108.800 -0.004 0.000 2.198 113 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 113 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 113 G C 0.326 175.223 174.900 -0.005 0.000 1.025 113 G CA 0.205 45.303 45.100 -0.004 0.000 0.769 113 G HN 0.679 nan 8.290 nan 0.000 0.507 114 V N -3.317 116.594 119.914 -0.005 0.000 3.319 114 V HA 0.671 4.790 4.120 -0.001 0.000 0.317 114 V C 1.116 177.208 176.094 -0.003 0.000 1.411 114 V CA 0.217 62.514 62.300 -0.006 0.000 1.112 114 V CB -0.125 31.693 31.823 -0.007 0.000 1.031 114 V HN 0.246 nan 8.190 nan 0.000 0.448 115 M N 2.298 121.897 119.600 -0.002 0.000 2.260 115 M HA 0.518 4.998 4.480 -0.001 0.000 0.348 115 M C 1.545 177.846 176.300 0.001 0.000 1.342 115 M CA 1.916 57.216 55.300 0.000 0.000 1.040 115 M CB -0.246 32.354 32.600 0.000 0.000 1.810 115 M HN 0.576 nan 8.290 nan 0.000 0.453 116 G N 1.150 109.951 108.800 0.002 0.000 2.234 116 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 116 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 116 G C 0.776 175.677 174.900 0.003 0.000 0.987 116 G CA 0.866 45.968 45.100 0.003 0.000 0.625 116 G HN 0.884 nan 8.290 nan 0.000 0.532 117 T N -3.960 110.594 114.554 0.000 0.000 2.964 117 T HA 0.389 4.738 4.350 -0.001 0.000 0.250 117 T C 1.413 176.110 174.700 -0.005 0.000 0.982 117 T CA 0.863 62.961 62.100 -0.002 0.000 0.959 117 T CB 0.176 69.041 68.868 -0.005 0.000 1.141 117 T HN 1.037 nan 8.240 nan 0.000 0.494 118 c N 3.538 122.135 118.600 -0.004 0.000 2.593 118 c HA 0.667 5.237 4.570 -0.001 0.000 0.409 118 c C -0.264 173.828 174.090 0.003 0.000 1.304 118 c CA -0.484 55.842 56.329 -0.005 0.000 2.007 118 c CB -0.427 42.081 42.510 -0.004 0.000 2.614 118 c HN 0.370 nan 8.230 nan 0.000 0.585 119 K N 3.890 124.293 120.400 0.006 0.000 2.395 119 K HA 0.389 4.709 4.320 -0.001 0.000 0.247 119 K C -0.327 176.294 176.600 0.035 0.000 0.973 119 K CA -0.418 55.880 56.287 0.019 0.000 0.828 119 K CB 1.507 34.018 32.500 0.020 0.000 1.272 119 K HN 0.709 nan 8.250 nan 0.000 0.439 120 E N 0.544 120.773 120.200 0.048 0.000 2.734 120 E HA 0.082 4.431 4.350 -0.001 0.000 0.211 120 E C -0.585 176.075 176.600 0.100 0.000 0.991 120 E CA -0.083 56.361 56.400 0.074 0.000 1.065 120 E CB 1.067 30.802 29.700 0.058 0.000 1.047 120 E HN 0.698 nan 8.360 nan 0.000 0.470 121 T N -2.064 112.544 114.554 0.091 0.000 2.865 121 T HA 0.695 5.045 4.350 -0.001 0.000 0.294 121 T C -0.582 174.215 174.700 0.162 0.000 1.119 121 T CA -0.958 61.184 62.100 0.071 0.000 1.007 121 T CB 1.430 70.286 68.868 -0.019 0.000 1.225 121 T HN 0.100 nan 8.240 nan 0.000 0.515 122 F N -0.955 118.962 119.950 -0.055 0.000 2.675 122 F HA 0.824 5.351 4.527 -0.001 0.000 0.324 122 F C -1.205 174.563 175.800 -0.054 0.000 1.106 122 F CA -1.310 56.668 58.000 -0.037 0.000 0.970 122 F CB 1.272 40.279 39.000 0.012 0.000 1.385 122 F HN 0.469 nan 8.300 nan 0.000 0.489 123 N N 1.416 120.152 118.700 0.059 0.000 2.361 123 N HA 0.534 5.273 4.740 -0.001 0.000 0.302 123 N C -1.872 173.606 175.510 -0.053 0.000 1.074 123 N CA -0.481 52.494 53.050 -0.125 0.000 0.850 123 N CB 2.415 40.854 38.487 -0.080 0.000 1.228 123 N HN 0.752 nan 8.380 nan 0.000 0.491 124 L N 2.444 123.526 121.223 -0.235 0.000 2.322 124 L HA 0.532 4.872 4.340 -0.001 0.000 0.281 124 L C -1.493 175.211 176.870 -0.277 0.000 1.014 124 L CA -0.390 54.355 54.840 -0.157 0.000 0.815 124 L CB 0.484 42.474 42.059 -0.114 0.000 1.247 124 L HN 0.451 nan 8.230 nan 0.000 0.421 125 Y N 3.967 124.194 120.300 -0.120 0.000 2.633 125 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 125 Y C -0.824 175.238 175.900 0.270 0.000 1.045 125 Y CA -0.475 57.681 58.100 0.093 0.000 1.098 125 Y CB 1.950 40.476 38.460 0.110 0.000 1.296 125 Y HN 0.613 nan 8.280 nan 0.000 0.494 126 Y N -0.832 119.746 120.300 0.464 0.000 2.615 126 Y HA 0.729 5.279 4.550 -0.001 0.000 0.341 126 Y C -2.285 173.901 175.900 0.477 0.000 1.089 126 Y CA -1.735 56.633 58.100 0.447 0.000 1.049 126 Y CB 1.935 40.484 38.460 0.149 0.000 1.296 126 Y HN 0.538 nan 8.280 nan 0.000 0.470 127 Y N 1.357 121.712 120.300 0.092 0.000 2.330 127 Y HA 0.422 4.971 4.550 -0.001 0.000 0.324 127 Y C -1.382 174.593 175.900 0.126 0.000 1.093 127 Y CA -1.397 56.554 58.100 -0.247 0.000 1.103 127 Y CB 1.692 39.674 38.460 -0.797 0.000 1.183 127 Y HN 0.846 nan 8.280 nan 0.000 0.433 128 E N 3.348 123.378 120.200 -0.284 0.000 2.354 128 E HA 0.503 4.852 4.350 -0.001 0.000 0.269 128 E C -0.820 175.471 176.600 -0.515 0.000 1.036 128 E CA -0.414 55.873 56.400 -0.188 0.000 0.876 128 E CB 1.534 31.222 29.700 -0.020 0.000 1.009 128 E HN 0.475 nan 8.360 nan 0.000 0.416 129 S N 1.293 116.898 115.700 -0.157 0.000 2.543 129 S HA 0.102 4.572 4.470 -0.001 0.000 0.273 129 S C -0.505 174.213 174.600 0.196 0.000 1.152 129 S CA -0.734 57.430 58.200 -0.061 0.000 0.910 129 S CB 1.180 64.392 63.200 0.020 0.000 1.105 129 S HN 0.436 nan 8.310 nan 0.000 0.465 130 D N 1.804 122.263 120.400 0.098 0.000 2.317 130 D HA 0.030 4.669 4.640 -0.001 0.000 0.211 130 D C 0.313 176.584 176.300 -0.050 0.000 0.966 130 D CA 0.695 54.746 54.000 0.085 0.000 0.876 130 D CB 0.003 40.822 40.800 0.030 0.000 0.927 130 D HN 0.452 nan 8.370 nan 0.000 0.519 131 N N 1.642 120.305 118.700 -0.061 0.000 2.439 131 N HA -0.018 4.721 4.740 -0.001 0.000 0.249 131 N C 0.033 175.316 175.510 -0.378 0.000 1.003 131 N CA -0.324 52.620 53.050 -0.176 0.000 0.942 131 N CB 1.062 39.529 38.487 -0.034 0.000 1.115 131 N HN -0.168 nan 8.380 nan 0.000 0.505 132 D N 2.347 122.268 120.400 -0.799 0.000 2.340 132 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 132 D C -0.422 175.710 176.300 -0.279 0.000 1.039 132 D CA 0.625 53.918 54.000 -1.178 0.000 0.866 132 D CB 0.042 39.849 40.800 -1.655 0.000 0.913 132 D HN 0.475 nan 8.370 nan 0.000 0.523 133 K N 0.941 121.287 120.400 -0.090 0.000 3.309 133 K HA 0.133 4.453 4.320 -0.001 0.000 0.187 133 K C -0.480 176.164 176.600 0.075 0.000 1.085 133 K CA -0.479 55.833 56.287 0.042 0.000 0.867 133 K CB 1.208 33.702 32.500 -0.010 0.000 0.846 133 K HN 0.036 nan 8.250 nan 0.000 0.522 134 E N 1.416 121.698 120.200 0.138 0.000 2.376 134 E HA 0.047 4.397 4.350 -0.001 0.000 0.266 134 E C 0.536 177.136 176.600 -0.000 0.000 1.009 134 E CA 0.394 56.806 56.400 0.021 0.000 0.902 134 E CB 1.298 30.922 29.700 -0.127 0.000 0.972 134 E HN 0.274 nan 8.360 nan 0.000 0.439 135 R N 1.508 122.016 120.500 0.013 0.000 1.909 135 R HA 0.123 4.463 4.340 -0.001 0.000 0.173 135 R C 0.529 176.859 176.300 0.050 0.000 1.536 135 R CA -0.119 56.011 56.100 0.050 0.000 1.352 135 R CB -0.151 30.193 30.300 0.073 0.000 0.888 135 R HN 0.380 nan 8.270 nan 0.000 0.503 136 F N 2.295 122.204 119.950 -0.068 0.000 2.444 136 F HA 0.321 4.848 4.527 0.000 0.000 0.360 136 F C -0.466 175.246 175.800 -0.147 0.000 1.106 136 F CA -0.239 57.705 58.000 -0.093 0.000 1.170 136 F CB 0.326 39.279 39.000 -0.080 0.000 1.113 136 F HN 0.053 nan 8.300 nan 0.000 0.521 137 I N 7.102 127.255 120.570 -0.696 0.000 2.378 137 I HA 0.378 4.548 4.170 -0.001 0.000 0.291 137 I C 0.029 175.588 176.117 -0.928 0.000 0.992 137 I CA -0.919 59.966 61.300 -0.692 0.000 1.154 137 I CB 1.543 39.203 38.000 -0.567 0.000 1.315 137 I HN 0.491 nan 8.210 nan 0.000 0.448 138 R N 3.769 123.824 120.500 -0.742 0.000 2.539 138 R HA 0.093 4.433 4.340 -0.001 0.000 0.275 138 R C 1.097 177.074 176.300 -0.537 0.000 1.077 138 R CA -0.332 55.403 56.100 -0.608 0.000 1.097 138 R CB 0.985 31.093 30.300 -0.321 0.000 1.018 138 R HN 0.632 nan 8.270 nan 0.000 0.483 139 E N 1.691 121.554 120.200 -0.563 0.000 2.097 139 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 139 E C 1.178 177.554 176.600 -0.373 0.000 1.000 139 E CA 1.870 57.860 56.400 -0.682 0.000 0.804 139 E CB 0.056 29.336 29.700 -0.700 0.000 0.740 139 E HN 0.570 nan 8.360 nan 0.000 0.454 140 N N 0.225 118.761 118.700 -0.272 0.000 2.571 140 N HA -0.155 4.585 4.740 -0.001 0.000 0.189 140 N C 1.060 176.443 175.510 -0.212 0.000 1.154 140 N CA 0.805 53.752 53.050 -0.172 0.000 0.907 140 N CB -0.138 38.276 38.487 -0.122 0.000 0.977 140 N HN 0.307 nan 8.380 nan 0.000 0.449 141 Q N -1.138 118.435 119.800 -0.378 0.000 2.398 141 Q HA 0.162 4.502 4.340 -0.001 0.000 0.204 141 Q C -0.475 175.201 176.000 -0.540 0.000 0.932 141 Q CA 0.179 55.640 55.803 -0.570 0.000 0.916 141 Q CB 0.149 28.240 28.738 -1.078 0.000 1.024 141 Q HN 0.301 nan 8.270 nan 0.000 0.504 142 F N 0.538 120.312 119.950 -0.293 0.000 2.384 142 F HA 0.198 4.725 4.527 -0.001 0.000 0.338 142 F C 0.090 175.935 175.800 0.075 0.000 1.103 142 F CA -0.669 57.275 58.000 -0.094 0.000 1.157 142 F CB 0.968 39.912 39.000 -0.093 0.000 1.167 142 F HN -0.311 nan 8.300 nan 0.000 0.529 143 V N 3.695 123.738 119.914 0.216 0.000 2.417 143 V HA 0.248 4.367 4.120 -0.001 0.000 0.291 143 V C -0.070 176.166 176.094 0.237 0.000 1.024 143 V CA -1.398 60.968 62.300 0.111 0.000 0.861 143 V CB 1.566 33.217 31.823 -0.287 0.000 0.985 143 V HN 0.584 nan 8.190 nan 0.000 0.436 144 K N 3.550 124.000 120.400 0.083 0.000 2.379 144 K HA 0.320 4.640 4.320 -0.001 0.000 0.284 144 K C 0.542 177.064 176.600 -0.129 0.000 1.044 144 K CA -0.096 55.965 56.287 -0.376 0.000 0.974 144 K CB 0.654 32.897 32.500 -0.429 0.000 0.962 144 K HN 0.611 nan 8.250 nan 0.000 0.474 145 I N 1.767 122.244 120.570 -0.155 0.000 2.385 145 I HA 0.010 4.180 4.170 -0.001 0.000 0.244 145 I C 0.475 176.502 176.117 -0.151 0.000 1.089 145 I CA 0.535 61.782 61.300 -0.089 0.000 1.410 145 I CB 0.139 38.088 38.000 -0.086 0.000 1.117 145 I HN 0.694 nan 8.210 nan 0.000 0.429 146 D N -1.428 118.842 120.400 -0.217 0.000 2.694 146 D HA 0.174 4.814 4.640 -0.001 0.000 0.260 146 D C -1.097 175.052 176.300 -0.253 0.000 1.250 146 D CA -0.350 53.532 54.000 -0.196 0.000 0.763 146 D CB 1.503 42.214 40.800 -0.148 0.000 1.311 146 D HN -0.211 nan 8.370 nan 0.000 0.420 147 T N 1.552 115.980 114.554 -0.211 0.000 2.851 147 T HA 0.424 4.774 4.350 -0.001 0.000 0.298 147 T C 0.088 174.613 174.700 -0.292 0.000 0.977 147 T CA -0.333 61.625 62.100 -0.237 0.000 1.126 147 T CB 0.238 69.017 68.868 -0.149 0.000 0.916 147 T HN 0.153 nan 8.240 nan 0.000 0.529 148 I N 2.735 122.998 120.570 -0.512 0.000 2.378 148 I HA 0.663 4.832 4.170 -0.001 0.000 0.291 148 I C 0.293 176.158 176.117 -0.420 0.000 0.992 148 I CA -1.053 59.886 61.300 -0.602 0.000 1.154 148 I CB 0.745 37.987 38.000 -1.262 0.000 1.315 148 I HN 0.696 nan 8.210 nan 0.000 0.448 149 A N 4.534 127.303 122.820 -0.084 0.000 2.469 149 A HA 0.896 5.216 4.320 -0.001 0.000 0.299 149 A C -0.298 177.482 177.584 0.327 0.000 1.098 149 A CA -0.718 51.382 52.037 0.106 0.000 0.737 149 A CB 1.531 20.566 19.000 0.058 0.000 1.312 149 A HN 0.792 nan 8.150 nan 0.000 0.414 150 A N 0.720 123.754 122.820 0.355 0.000 2.488 150 A HA 0.497 4.817 4.320 -0.001 0.000 0.249 150 A C 0.096 177.769 177.584 0.148 0.000 1.083 150 A CA 0.741 52.922 52.037 0.239 0.000 0.768 150 A CB 0.043 19.103 19.000 0.101 0.000 1.017 150 A HN 0.932 nan 8.150 nan 0.000 0.496 151 D N -0.014 120.481 120.400 0.158 0.000 4.137 151 D HA 0.170 4.810 4.640 -0.001 0.000 0.235 151 D C 0.993 177.438 176.300 0.241 0.000 1.592 151 D CA -0.073 54.021 54.000 0.157 0.000 1.092 151 D CB -0.076 40.805 40.800 0.135 0.000 1.405 151 D HN 0.467 nan 8.370 nan 0.000 0.611 152 E N -0.451 119.864 120.200 0.191 0.000 2.250 152 E HA 0.088 4.438 4.350 -0.001 0.000 0.192 152 E C -0.083 176.550 176.600 0.055 0.000 0.986 152 E CA 0.179 56.675 56.400 0.159 0.000 0.849 152 E CB 0.356 30.095 29.700 0.065 0.000 0.797 152 E HN 0.010 nan 8.360 nan 0.000 0.482 153 S N 0.594 116.349 115.700 0.092 0.000 2.410 153 S HA 0.407 4.876 4.470 -0.001 0.000 0.304 153 S C -0.801 173.860 174.600 0.101 0.000 1.095 153 S CA -0.713 57.479 58.200 -0.013 0.000 1.089 153 S CB -0.223 62.992 63.200 0.023 0.000 0.968 153 S HN 0.204 nan 8.310 nan 0.000 0.480 154 F N 0.817 120.744 119.950 -0.039 0.000 2.713 154 F HA 0.759 5.286 4.527 -0.001 0.000 0.311 154 F C -0.585 175.189 175.800 -0.043 0.000 1.141 154 F CA -0.978 56.984 58.000 -0.063 0.000 0.939 154 F CB 1.053 40.004 39.000 -0.082 0.000 1.325 154 F HN 0.370 nan 8.300 nan 0.000 0.453 155 T N -0.897 113.763 114.554 0.176 0.000 2.907 155 T HA 0.562 4.912 4.350 -0.001 0.000 0.292 155 T C -1.350 173.447 174.700 0.162 0.000 1.043 155 T CA -0.888 61.271 62.100 0.098 0.000 1.003 155 T CB 2.110 70.996 68.868 0.030 0.000 1.084 155 T HN 0.709 nan 8.240 nan 0.000 0.483 156 Q N 1.257 121.129 119.800 0.120 0.000 2.314 156 Q HA 0.707 5.047 4.340 -0.001 0.000 0.259 156 Q C -0.846 175.180 176.000 0.044 0.000 0.951 156 Q CA -0.601 55.253 55.803 0.086 0.000 0.909 156 Q CB 1.972 30.761 28.738 0.085 0.000 1.236 156 Q HN 0.639 nan 8.270 nan 0.000 0.444 157 V N 2.044 121.976 119.914 0.030 0.000 3.226 157 V HA 0.575 4.695 4.120 -0.001 0.000 0.304 157 V C -1.433 174.667 176.094 0.010 0.000 1.336 157 V CA -0.206 62.105 62.300 0.017 0.000 1.066 157 V CB 2.580 34.412 31.823 0.015 0.000 1.087 157 V HN 0.978 nan 8.190 nan 0.000 0.451 162 R N 0.004 120.503 120.500 -0.002 0.000 2.855 162 R HA 0.689 5.029 4.340 -0.001 0.000 0.266 162 R C -0.880 175.419 176.300 -0.001 0.000 1.034 162 R CA -0.889 55.209 56.100 -0.002 0.000 0.944 162 R CB 1.985 32.283 30.300 -0.004 0.000 1.219 162 R HN 0.190 nan 8.270 nan 0.000 0.474 163 I N 3.126 123.695 120.570 -0.001 0.000 2.330 163 I HA 0.290 4.460 4.170 -0.001 0.000 0.289 163 I C 0.280 176.396 176.117 -0.002 0.000 1.001 163 I CA -0.505 60.796 61.300 0.002 0.000 1.193 163 I CB 1.394 39.397 38.000 0.005 0.000 1.345 163 I HN 0.406 nan 8.210 nan 0.000 0.461 164 M N 5.246 124.847 119.600 0.000 0.000 2.264 164 M HA 0.454 4.934 4.480 -0.001 0.000 0.352 164 M C -0.409 175.887 176.300 -0.006 0.000 1.173 164 M CA -0.425 54.871 55.300 -0.006 0.000 1.075 164 M CB 1.354 33.953 32.600 -0.002 0.000 1.621 164 M HN 0.365 nan 8.290 nan 0.000 0.457 165 K N 3.812 124.192 120.400 -0.034 0.000 2.262 165 K HA 0.296 4.615 4.320 -0.001 0.000 0.288 165 K C -1.551 175.009 176.600 -0.067 0.000 1.090 165 K CA -0.484 55.769 56.287 -0.057 0.000 0.918 165 K CB 0.436 32.833 32.500 -0.171 0.000 1.139 165 K HN 0.809 nan 8.250 nan 0.000 0.462 166 L N 6.042 127.261 121.223 -0.007 0.000 2.259 166 L HA 0.270 4.609 4.340 -0.001 0.000 0.288 166 L C -0.762 176.069 176.870 -0.065 0.000 1.051 166 L CA -0.210 54.602 54.840 -0.047 0.000 0.824 166 L CB 0.550 42.606 42.059 -0.004 0.000 1.206 166 L HN 0.549 nan 8.230 nan 0.000 0.429 167 N N 3.056 121.580 118.700 -0.294 0.000 2.530 167 N HA 0.311 5.051 4.740 -0.001 0.000 0.277 167 N C -0.613 174.736 175.510 -0.268 0.000 1.168 167 N CA -0.187 52.645 53.050 -0.363 0.000 0.979 167 N CB 1.202 39.164 38.487 -0.876 0.000 1.141 167 N HN 0.519 nan 8.380 nan 0.000 0.459 168 T N 1.644 116.177 114.554 -0.034 0.000 2.809 168 T HA 0.309 4.658 4.350 -0.001 0.000 0.284 168 T C -0.500 174.321 174.700 0.201 0.000 0.992 168 T CA -0.677 61.486 62.100 0.106 0.000 0.957 168 T CB 1.543 70.466 68.868 0.092 0.000 0.942 168 T HN 0.267 nan 8.240 nan 0.000 0.439 169 E N 2.626 123.031 120.200 0.341 0.000 2.266 169 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 169 E C -0.737 176.016 176.600 0.255 0.000 0.879 169 E CA -0.635 55.947 56.400 0.304 0.000 0.762 169 E CB 2.748 32.676 29.700 0.380 0.000 1.199 169 E HN 0.541 nan 8.360 nan 0.000 0.422 170 I N 2.544 123.231 120.570 0.195 0.000 2.498 170 I HA 0.433 4.602 4.170 -0.001 0.000 0.290 170 I C 0.004 176.192 176.117 0.119 0.000 1.032 170 I CA -0.850 60.565 61.300 0.193 0.000 1.073 170 I CB 1.413 39.555 38.000 0.238 0.000 1.251 170 I HN 0.053 nan 8.210 nan 0.000 0.426 171 R N 4.211 124.752 120.500 0.068 0.000 2.888 171 R HA 0.591 4.931 4.340 -0.001 0.000 0.266 171 R C -1.294 174.925 176.300 -0.135 0.000 1.020 171 R CA -0.807 55.275 56.100 -0.029 0.000 0.963 171 R CB 2.083 32.343 30.300 -0.066 0.000 1.197 171 R HN 0.767 nan 8.270 nan 0.000 0.481 172 D N -0.994 119.249 120.400 -0.261 0.000 2.552 172 D HA 0.474 5.114 4.640 -0.001 0.000 0.239 172 D C -1.080 174.944 176.300 -0.460 0.000 1.139 172 D CA -0.648 53.043 54.000 -0.514 0.000 0.914 172 D CB 2.279 42.525 40.800 -0.924 0.000 1.461 172 D HN 0.178 nan 8.370 nan 0.000 0.462 173 V N -0.789 118.789 119.914 -0.560 0.000 2.888 173 V HA 0.824 4.943 4.120 -0.001 0.000 0.309 173 V C -0.738 175.044 176.094 -0.520 0.000 1.114 173 V CA 0.413 62.381 62.300 -0.552 0.000 0.940 173 V CB 1.377 32.719 31.823 -0.802 0.000 1.021 173 V HN 1.168 nan 8.190 nan 0.000 0.426 174 G N 5.332 113.895 108.800 -0.395 0.000 2.387 174 G HA2 0.588 4.548 3.960 -0.001 0.000 0.294 174 G HA3 0.588 4.548 3.960 -0.001 0.000 0.294 174 G C -3.361 171.420 174.900 -0.199 0.000 1.509 174 G CA -0.419 44.498 45.100 -0.305 0.000 0.806 174 G HN 0.794 nan 8.290 nan 0.000 0.546 175 P HA 0.554 nan 4.420 nan 0.000 0.292 175 P C -0.394 176.815 177.300 -0.152 0.000 1.287 175 P CA -0.446 62.563 63.100 -0.151 0.000 0.800 175 P CB 1.506 33.146 31.700 -0.100 0.000 0.945 176 L N 2.025 123.130 121.223 -0.197 0.000 2.350 176 L HA 0.294 4.634 4.340 -0.001 0.000 0.275 176 L C 1.292 178.103 176.870 -0.099 0.000 1.099 176 L CA -0.077 54.664 54.840 -0.165 0.000 0.808 176 L CB 1.165 43.065 42.059 -0.265 0.000 1.149 176 L HN 0.565 nan 8.230 nan 0.000 0.442 177 S N -0.515 115.156 115.700 -0.049 0.000 2.787 177 S HA 0.246 4.716 4.470 -0.001 0.000 0.255 177 S C 0.274 174.873 174.600 -0.002 0.000 1.051 177 S CA -0.650 57.533 58.200 -0.029 0.000 1.124 177 S CB 0.355 63.541 63.200 -0.023 0.000 1.104 177 S HN 0.529 nan 8.310 nan 0.000 0.623 178 K N 1.275 121.685 120.400 0.017 0.000 2.240 178 K HA 0.433 4.753 4.320 -0.001 0.000 0.237 178 K C 0.600 177.255 176.600 0.092 0.000 1.027 178 K CA -0.756 55.560 56.287 0.050 0.000 0.937 178 K CB 0.968 33.495 32.500 0.046 0.000 1.171 178 K HN -0.039 nan 8.250 nan 0.000 0.479 179 K N -0.134 120.363 120.400 0.161 0.000 2.097 179 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 179 K C 0.690 177.438 176.600 0.246 0.000 1.049 179 K CA 1.563 58.001 56.287 0.251 0.000 0.933 179 K CB 0.097 32.815 32.500 0.363 0.000 0.717 179 K HN 0.710 nan 8.250 nan 0.000 0.442 180 G N -1.342 107.594 108.800 0.226 0.000 2.650 180 G HA2 0.481 4.441 3.960 -0.001 0.000 0.310 180 G HA3 0.481 4.441 3.960 -0.001 0.000 0.310 180 G C -1.508 173.317 174.900 -0.126 0.000 1.270 180 G CA -0.613 44.274 45.100 -0.354 0.000 0.810 180 G HN 0.219 nan 8.290 nan 0.000 0.493 181 F N -2.467 117.076 119.950 -0.678 0.000 2.741 181 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 181 F C -2.149 173.386 175.800 -0.441 0.000 1.149 181 F CA -1.890 55.910 58.000 -0.335 0.000 0.930 181 F CB 1.148 40.070 39.000 -0.130 0.000 1.312 181 F HN 0.493 nan 8.300 nan 0.000 0.450 182 Y N 1.904 122.293 120.300 0.148 0.000 2.409 182 Y HA 0.735 5.284 4.550 -0.001 0.000 0.339 182 Y C -0.320 175.792 175.900 0.353 0.000 1.033 182 Y CA -0.985 57.220 58.100 0.175 0.000 1.094 182 Y CB 1.891 40.541 38.460 0.316 0.000 1.210 182 Y HN 0.484 nan 8.280 nan 0.000 0.456 183 L N 2.643 124.015 121.223 0.248 0.000 2.334 183 L HA 0.931 5.270 4.340 -0.001 0.000 0.272 183 L C -0.317 176.398 176.870 -0.259 0.000 1.020 183 L CA -0.969 53.902 54.840 0.050 0.000 0.812 183 L CB 1.670 43.629 42.059 -0.167 0.000 1.264 183 L HN 0.761 nan 8.230 nan 0.000 0.439 184 A N 1.631 124.149 122.820 -0.503 0.000 2.572 184 A HA 0.833 5.153 4.320 -0.001 0.000 0.295 184 A C -1.608 175.445 177.584 -0.885 0.000 1.072 184 A CA -0.405 51.185 52.037 -0.745 0.000 0.691 184 A CB 1.271 19.818 19.000 -0.755 0.000 1.291 184 A HN 0.449 nan 8.150 nan 0.000 0.404 185 F N 0.849 120.611 119.950 -0.313 0.000 2.477 185 F HA 0.564 5.090 4.527 -0.001 0.000 0.335 185 F C 0.342 175.965 175.800 -0.295 0.000 1.130 185 F CA -0.302 57.561 58.000 -0.229 0.000 0.948 185 F CB 2.174 40.924 39.000 -0.417 0.000 1.154 185 F HN 0.640 nan 8.300 nan 0.000 0.439 186 Q N 3.099 122.804 119.800 -0.158 0.000 2.333 186 Q HA 0.288 4.628 4.340 -0.001 0.000 0.265 186 Q C -1.633 174.394 176.000 0.046 0.000 0.989 186 Q CA -0.705 54.819 55.803 -0.465 0.000 0.842 186 Q CB 1.817 29.912 28.738 -1.073 0.000 1.262 186 Q HN 0.788 nan 8.270 nan 0.000 0.451 187 D N 2.278 122.740 120.400 0.104 0.000 2.193 187 D HA 0.265 4.905 4.640 -0.001 0.000 0.244 187 D C 0.133 176.399 176.300 -0.057 0.000 1.064 187 D CA -0.681 53.321 54.000 0.003 0.000 0.845 187 D CB 1.549 42.140 40.800 -0.349 0.000 1.148 187 D HN 0.320 nan 8.370 nan 0.000 0.464 188 V N 1.297 121.198 119.914 -0.022 0.000 3.085 188 V HA 0.659 4.779 4.120 -0.001 0.000 0.345 188 V C 0.840 176.922 176.094 -0.020 0.000 1.397 188 V CA 0.072 62.367 62.300 -0.009 0.000 1.165 188 V CB 0.013 31.848 31.823 0.019 0.000 1.153 188 V HN 0.854 nan 8.190 nan 0.000 0.495 189 G N -0.396 108.371 108.800 -0.056 0.000 2.245 189 G HA2 0.318 4.278 3.960 -0.001 0.000 0.116 189 G HA3 0.318 4.278 3.960 -0.001 0.000 0.116 189 G C -0.005 174.865 174.900 -0.051 0.000 1.054 189 G CA 0.044 45.111 45.100 -0.056 0.000 0.728 189 G HN 1.376 nan 8.290 nan 0.000 0.483 190 A N -0.969 121.808 122.820 -0.071 0.000 2.288 190 A HA 0.798 5.118 4.320 -0.001 0.000 0.328 190 A C 0.435 177.962 177.584 -0.095 0.000 1.123 190 A CA -0.109 51.900 52.037 -0.045 0.000 0.861 190 A CB 1.602 20.613 19.000 0.018 0.000 1.272 190 A HN 1.405 nan 8.150 nan 0.000 0.490 191 c N 1.761 120.331 118.600 -0.050 0.000 2.206 191 c HA 0.698 5.268 4.570 -0.001 0.000 0.324 191 c C -0.675 173.400 174.090 -0.025 0.000 1.120 191 c CA -0.373 55.921 56.329 -0.058 0.000 1.546 191 c CB -2.687 39.805 42.510 -0.029 0.000 2.023 191 c HN 0.484 nan 8.230 nan 0.000 0.448 192 I N 4.664 125.191 120.570 -0.072 0.000 2.498 192 I HA 0.580 4.749 4.170 -0.001 0.000 0.290 192 I C 0.094 176.237 176.117 0.043 0.000 1.032 192 I CA -0.289 61.006 61.300 -0.008 0.000 1.073 192 I CB 1.842 39.771 38.000 -0.118 0.000 1.251 192 I HN 0.590 nan 8.210 nan 0.000 0.426 193 A N 7.362 130.252 122.820 0.116 0.000 2.304 193 A HA 0.741 5.061 4.320 -0.001 0.000 0.314 193 A C -0.715 176.970 177.584 0.169 0.000 1.187 193 A CA -0.497 51.628 52.037 0.146 0.000 0.810 193 A CB 0.635 19.692 19.000 0.095 0.000 1.183 193 A HN 0.696 nan 8.150 nan 0.000 0.487 194 L N 3.735 125.049 121.223 0.152 0.000 2.315 194 L HA 0.221 4.561 4.340 -0.001 0.000 0.283 194 L C 0.761 177.683 176.870 0.087 0.000 1.089 194 L CA -0.424 54.456 54.840 0.067 0.000 0.833 194 L CB 1.160 43.138 42.059 -0.136 0.000 1.170 194 L HN 0.583 nan 8.230 nan 0.000 0.442 195 V N 1.273 121.250 119.914 0.104 0.000 3.085 195 V HA 0.065 4.185 4.120 -0.001 0.000 0.245 195 V C 0.742 176.877 176.094 0.069 0.000 1.114 195 V CA 0.624 62.966 62.300 0.071 0.000 1.108 195 V CB 0.957 32.820 31.823 0.067 0.000 0.798 195 V HN 0.776 nan 8.190 nan 0.000 0.471 196 S N -0.489 115.276 115.700 0.108 0.000 2.566 196 S HA 0.633 5.102 4.470 -0.001 0.000 0.273 196 S C -1.450 173.262 174.600 0.187 0.000 1.157 196 S CA -0.396 57.880 58.200 0.127 0.000 0.938 196 S CB 1.939 65.207 63.200 0.113 0.000 1.087 196 S HN -0.081 nan 8.310 nan 0.000 0.474 197 V N 5.232 125.292 119.914 0.244 0.000 2.483 197 V HA 0.645 4.765 4.120 -0.001 0.000 0.297 197 V C -0.075 176.205 176.094 0.309 0.000 1.027 197 V CA -0.695 61.799 62.300 0.323 0.000 0.855 197 V CB 1.594 33.695 31.823 0.464 0.000 0.995 197 V HN 0.838 nan 8.190 nan 0.000 0.424 198 R N 3.468 124.150 120.500 0.303 0.000 2.513 198 R HA 0.810 5.150 4.340 -0.001 0.000 0.301 198 R C -1.896 174.638 176.300 0.390 0.000 0.968 198 R CA -0.406 55.876 56.100 0.303 0.000 0.872 198 R CB 2.159 32.602 30.300 0.239 0.000 1.177 198 R HN 0.535 nan 8.270 nan 0.000 0.444 199 V N 6.096 126.225 119.914 0.359 0.000 2.487 199 V HA 0.631 4.750 4.120 -0.001 0.000 0.298 199 V C -0.738 175.590 176.094 0.391 0.000 1.028 199 V CA -0.603 61.891 62.300 0.324 0.000 0.860 199 V CB 1.156 33.138 31.823 0.265 0.000 0.991 199 V HN 0.728 nan 8.190 nan 0.000 0.427 200 F N 3.708 123.775 119.950 0.195 0.000 2.686 200 F HA 0.885 5.412 4.527 -0.001 0.000 0.311 200 F C -1.118 174.850 175.800 0.279 0.000 1.128 200 F CA -1.402 56.689 58.000 0.152 0.000 0.946 200 F CB 1.506 40.524 39.000 0.030 0.000 1.336 200 F HN 0.543 nan 8.300 nan 0.000 0.457 201 Y N -0.604 119.848 120.300 0.253 0.000 2.659 201 Y HA 0.801 5.351 4.550 -0.001 0.000 0.333 201 Y C -1.393 174.651 175.900 0.239 0.000 1.064 201 Y CA -1.744 56.472 58.100 0.194 0.000 1.141 201 Y CB 1.476 39.996 38.460 0.101 0.000 1.316 201 Y HN 0.591 nan 8.280 nan 0.000 0.509 202 K N 1.903 122.502 120.400 0.332 0.000 2.244 202 K HA 0.461 4.781 4.320 -0.001 0.000 0.260 202 K C -0.718 175.987 176.600 0.174 0.000 0.951 202 K CA -0.849 55.521 56.287 0.139 0.000 0.826 202 K CB 1.900 34.446 32.500 0.077 0.000 1.108 202 K HN 0.626 nan 8.250 nan 0.000 0.433 203 R N 0.508 121.029 120.500 0.035 0.000 2.528 203 R HA 0.238 4.578 4.340 -0.001 0.000 0.271 203 R C 0.090 176.358 176.300 -0.053 0.000 1.056 203 R CA -0.144 55.974 56.100 0.031 0.000 1.117 203 R CB 0.978 31.258 30.300 -0.034 0.000 1.085 203 R HN 0.708 nan 8.270 nan 0.000 0.530 204 T N -1.389 113.087 114.554 -0.130 0.000 3.866 204 T HA 0.231 4.581 4.350 -0.001 0.000 0.241 204 T C -0.578 173.781 174.700 -0.569 0.000 1.017 204 T CA -0.847 61.035 62.100 -0.363 0.000 1.300 204 T CB -0.081 68.655 68.868 -0.220 0.000 0.968 204 T HN 0.406 nan 8.240 nan 0.000 0.595 205 K N 2.765 122.925 120.400 -0.399 0.000 2.180 205 K HA 0.240 4.560 4.320 -0.001 0.000 0.250 205 K C -0.041 176.324 176.600 -0.393 0.000 1.135 205 K CA -0.705 55.389 56.287 -0.322 0.000 1.037 205 K CB 0.106 32.497 32.500 -0.182 0.000 1.624 205 K HN 0.503 nan 8.250 nan 0.000 0.382 206 H N 1.299 120.254 119.070 -0.191 0.000 2.790 206 H HA 0.038 4.594 4.556 -0.001 0.000 0.358 206 H C 0.165 175.294 175.328 -0.333 0.000 1.103 206 H CA 0.149 56.062 56.048 -0.225 0.000 1.426 206 H CB 0.498 30.158 29.762 -0.170 0.000 1.424 206 H HN 0.415 nan 8.280 nan 0.000 0.599 207 H N 1.247 120.322 119.070 0.008 0.000 2.629 207 H HA 0.089 4.645 4.556 -0.001 0.000 0.357 207 H C 0.350 175.579 175.328 -0.166 0.000 1.121 207 H CA -0.115 55.934 56.048 0.001 0.000 1.406 207 H CB 0.598 30.463 29.762 0.171 0.000 1.456 207 H HN 0.476 nan 8.280 nan 0.000 0.579 208 H N 3.033 122.224 119.070 0.202 0.000 2.604 208 H HA 0.202 4.758 4.556 -0.001 0.000 0.306 208 H C -0.166 175.229 175.328 0.111 0.000 1.075 208 H CA -0.241 55.838 56.048 0.051 0.000 1.357 208 H CB 0.512 30.308 29.762 0.056 0.000 1.426 208 H HN 0.852 nan 8.280 nan 0.000 0.470 209 H N 0.000 119.157 119.070 0.145 0.000 2.539 209 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 209 H CA 0.000 56.100 56.048 0.087 0.000 1.023 209 H CB 0.000 29.793 29.762 0.052 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496