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 1wun_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.717 174.700 0.029 0.000 1.109 6 T CA 0.000 62.109 62.100 0.016 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 7 V N 1.123 121.073 119.914 0.060 0.000 2.680 7 V HA 0.840 4.960 4.120 0.000 0.000 0.309 7 V C 0.782 176.948 176.094 0.121 0.000 1.052 7 V CA -0.634 61.718 62.300 0.088 0.000 0.908 7 V CB 1.704 33.606 31.823 0.131 0.000 1.001 7 V HN 1.462 nan 8.190 nan 0.000 0.431 8 A N 3.187 126.060 122.820 0.089 0.000 2.425 8 A HA 0.744 5.064 4.320 0.000 0.000 0.249 8 A C 0.670 178.352 177.584 0.162 0.000 1.084 8 A CA 0.372 52.455 52.037 0.077 0.000 0.781 8 A CB 0.342 19.338 19.000 -0.006 0.000 1.019 8 A HN 1.453 nan 8.150 nan 0.000 0.490 9 A N 1.144 124.014 122.820 0.085 0.000 2.429 9 A HA 0.574 4.895 4.320 0.000 0.000 0.242 9 A C -0.117 177.539 177.584 0.120 0.000 1.088 9 A CA 0.585 52.633 52.037 0.017 0.000 0.784 9 A CB -0.134 18.612 19.000 -0.422 0.000 1.038 9 A HN 1.777 nan 8.150 nan 0.000 0.501 10 Y N -2.605 117.709 120.300 0.024 0.000 2.655 10 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 10 Y C -0.014 175.912 175.900 0.044 0.000 1.154 10 Y CA -1.448 56.663 58.100 0.018 0.000 1.055 10 Y CB 0.797 39.270 38.460 0.021 0.000 1.295 10 Y HN 0.627 nan 8.280 nan 0.000 0.465 11 N N 0.235 119.049 118.700 0.190 0.000 2.740 11 N HA -0.162 4.578 4.740 0.000 0.000 0.248 11 N C -1.377 174.144 175.510 0.018 0.000 1.062 11 N CA 0.644 53.752 53.050 0.096 0.000 0.704 11 N CB -1.043 37.493 38.487 0.082 0.000 0.968 11 N HN 0.674 nan 8.380 nan 0.000 0.547 12 L N 0.596 121.826 121.223 0.012 0.000 2.513 12 L HA 0.156 4.496 4.340 0.000 0.000 0.272 12 L C 1.011 177.835 176.870 -0.076 0.000 1.187 12 L CA 1.053 55.865 54.840 -0.047 0.000 0.895 12 L CB 0.493 42.488 42.059 -0.107 0.000 1.147 12 L HN 0.073 nan 8.230 nan 0.000 0.483 13 T N 1.673 116.141 114.554 -0.142 0.000 2.893 13 T HA 0.425 4.776 4.350 0.000 0.000 0.293 13 T C -1.040 173.515 174.700 -0.242 0.000 1.027 13 T CA -0.504 61.534 62.100 -0.103 0.000 0.988 13 T CB 0.844 69.693 68.868 -0.031 0.000 1.043 13 T HN 0.289 nan 8.240 nan 0.000 0.461 14 W N 2.535 123.778 121.300 -0.095 0.000 2.361 14 W HA 0.523 5.183 4.660 0.000 0.000 0.309 14 W C 0.338 176.743 176.519 -0.190 0.000 1.122 14 W CA -0.802 56.395 57.345 -0.247 0.000 1.208 14 W CB 0.839 29.989 29.460 -0.517 0.000 1.246 14 W HN 0.067 nan 8.180 nan 0.000 0.490 15 K N 3.136 123.536 120.400 0.001 0.000 2.464 15 K HA 0.405 4.725 4.320 0.000 0.000 0.252 15 K C -0.829 175.773 176.600 0.004 0.000 1.000 15 K CA -0.497 55.789 56.287 -0.001 0.000 0.951 15 K CB 1.708 34.184 32.500 -0.040 0.000 1.183 15 K HN 0.327 nan 8.250 nan 0.000 0.445 16 S N 1.500 117.224 115.700 0.039 0.000 2.557 16 S HA 0.638 5.108 4.470 0.000 0.000 0.291 16 S C -1.135 173.496 174.600 0.052 0.000 1.116 16 S CA -0.325 57.917 58.200 0.070 0.000 0.992 16 S CB 1.074 64.377 63.200 0.172 0.000 1.028 16 S HN 0.400 nan 8.310 nan 0.000 0.484 17 T N 4.659 119.225 114.554 0.020 0.000 3.011 17 T HA 0.421 4.771 4.350 0.000 0.000 0.303 17 T C -0.449 174.229 174.700 -0.036 0.000 0.997 17 T CA -0.707 61.381 62.100 -0.021 0.000 1.007 17 T CB 0.993 69.857 68.868 -0.007 0.000 1.017 17 T HN 0.739 nan 8.240 nan 0.000 0.443 18 N N 1.844 120.472 118.700 -0.120 0.000 2.708 18 N HA -0.207 4.533 4.740 0.000 0.000 0.249 18 N C 0.109 175.663 175.510 0.073 0.000 1.097 18 N CA 1.021 54.026 53.050 -0.074 0.000 0.710 18 N CB -1.181 37.338 38.487 0.054 0.000 1.032 18 N HN 0.852 nan 8.380 nan 0.000 0.551 19 F N -3.796 116.228 119.950 0.123 0.000 2.619 19 F HA -0.281 4.246 4.527 0.000 0.000 0.425 19 F C 0.972 176.831 175.800 0.099 0.000 0.575 19 F CA 1.155 59.230 58.000 0.125 0.000 1.289 19 F CB -1.383 37.674 39.000 0.094 0.000 1.859 19 F HN 0.074 nan 8.300 nan 0.000 0.280 20 K N 2.335 122.842 120.400 0.178 0.000 2.363 20 K HA 0.426 4.746 4.320 0.000 0.000 0.289 20 K C -0.376 176.285 176.600 0.102 0.000 1.063 20 K CA 0.607 56.960 56.287 0.111 0.000 0.967 20 K CB 0.439 32.969 32.500 0.049 0.000 0.987 20 K HN 0.150 nan 8.250 nan 0.000 0.473 21 T N 6.041 120.660 114.554 0.108 0.000 2.809 21 T HA 0.509 4.859 4.350 0.000 0.000 0.284 21 T C -0.289 174.437 174.700 0.044 0.000 0.992 21 T CA -0.593 61.560 62.100 0.087 0.000 0.957 21 T CB 0.320 69.277 68.868 0.149 0.000 0.942 21 T HN 0.445 nan 8.240 nan 0.000 0.439 22 I N 3.334 123.899 120.570 -0.009 0.000 2.498 22 I HA 0.443 4.613 4.170 0.000 0.000 0.290 22 I C -0.917 175.101 176.117 -0.166 0.000 1.032 22 I CA -1.173 60.084 61.300 -0.071 0.000 1.073 22 I CB 2.147 40.099 38.000 -0.080 0.000 1.251 22 I HN 0.356 nan 8.210 nan 0.000 0.426 23 L N 6.735 127.816 121.223 -0.236 0.000 2.275 23 L HA 0.469 4.809 4.340 0.000 0.000 0.288 23 L C -0.421 176.344 176.870 -0.175 0.000 1.046 23 L CA 0.394 55.009 54.840 -0.375 0.000 0.805 23 L CB 0.718 42.490 42.059 -0.477 0.000 1.193 23 L HN 0.554 nan 8.230 nan 0.000 0.426 24 E N 4.003 124.086 120.200 -0.195 0.000 2.299 24 E HA 0.648 4.998 4.350 0.000 0.000 0.265 24 E C -1.635 174.923 176.600 -0.070 0.000 0.911 24 E CA -0.571 55.666 56.400 -0.271 0.000 0.789 24 E CB 1.964 31.500 29.700 -0.273 0.000 1.246 24 E HN 0.661 nan 8.360 nan 0.000 0.427 25 W N -0.173 120.938 121.300 -0.315 0.000 2.826 25 W HA 0.530 5.190 4.660 0.001 0.000 0.410 25 W C -1.420 174.861 176.519 -0.397 0.000 1.128 25 W CA -0.691 56.438 57.345 -0.361 0.000 1.176 25 W CB 0.594 29.807 29.460 -0.411 0.000 1.475 25 W HN 0.280 nan 8.180 nan 0.000 0.588 26 E N 1.233 121.294 120.200 -0.232 0.000 2.359 26 E HA 0.563 4.914 4.350 0.000 0.000 0.266 26 E C -2.551 173.837 176.600 -0.353 0.000 0.920 26 E CA -2.024 54.092 56.400 -0.474 0.000 0.788 26 E CB 3.348 32.498 29.700 -0.917 0.000 1.279 26 E HN 0.154 nan 8.360 nan 0.000 0.438 27 P HA 0.242 nan 4.420 nan 0.000 0.292 27 P C -1.177 176.171 177.300 0.080 0.000 1.304 27 P CA -0.869 62.215 63.100 -0.027 0.000 0.848 27 P CB 0.882 32.683 31.700 0.169 0.000 1.260 28 K N 1.627 122.053 120.400 0.044 0.000 2.361 28 K HA 0.154 4.474 4.320 0.000 0.000 0.283 28 K C -1.746 174.928 176.600 0.122 0.000 1.078 28 K CA -1.375 54.945 56.287 0.055 0.000 1.041 28 K CB -1.503 31.008 32.500 0.019 0.000 0.932 28 K HN 0.409 nan 8.250 nan 0.000 0.462 29 P HA -0.111 nan 4.420 nan 0.000 0.261 29 P C -0.486 176.855 177.300 0.068 0.000 1.165 29 P CA 0.160 63.350 63.100 0.150 0.000 0.759 29 P CB 0.412 32.192 31.700 0.132 0.000 0.772 30 V N 4.286 124.228 119.914 0.046 0.000 2.445 30 V HA 0.229 4.349 4.120 0.000 0.000 0.283 30 V C 0.739 176.842 176.094 0.015 0.000 1.014 30 V CA -0.511 61.809 62.300 0.033 0.000 0.852 30 V CB 0.141 31.989 31.823 0.043 0.000 1.021 30 V HN 0.747 nan 8.190 nan 0.000 0.435 31 N N 2.573 121.277 118.700 0.005 0.000 2.850 31 N HA -0.193 4.547 4.740 0.000 0.000 0.249 31 N C 0.003 175.505 175.510 -0.013 0.000 1.060 31 N CA 0.992 54.042 53.050 0.000 0.000 0.825 31 N CB -0.406 38.085 38.487 0.007 0.000 1.132 31 N HN 0.954 nan 8.380 nan 0.000 0.564 32 Q N -0.695 119.077 119.800 -0.047 0.000 2.309 32 Q HA 0.664 5.004 4.340 0.000 0.000 0.273 32 Q C -0.608 175.257 176.000 -0.226 0.000 1.040 32 Q CA -1.001 54.738 55.803 -0.107 0.000 0.834 32 Q CB 2.298 30.953 28.738 -0.140 0.000 1.345 32 Q HN 0.066 nan 8.270 nan 0.000 0.414 33 V N -0.447 119.387 119.914 -0.133 0.000 3.093 33 V HA 0.715 4.836 4.120 0.000 0.000 0.320 33 V C -1.260 174.775 176.094 -0.099 0.000 1.093 33 V CA -0.611 61.651 62.300 -0.063 0.000 1.016 33 V CB 1.187 33.127 31.823 0.195 0.000 1.096 33 V HN 0.812 nan 8.190 nan 0.000 0.452 34 Y N -0.811 119.708 120.300 0.365 0.000 2.570 34 Y HA 0.808 5.358 4.550 0.000 0.000 0.345 34 Y C 0.257 176.316 175.900 0.265 0.000 1.014 34 Y CA -0.770 57.500 58.100 0.283 0.000 1.063 34 Y CB 2.582 41.190 38.460 0.246 0.000 1.272 34 Y HN 0.762 nan 8.280 nan 0.000 0.477 35 T N 1.758 116.518 114.554 0.344 0.000 2.971 35 T HA 0.547 4.897 4.350 0.000 0.000 0.304 35 T C -1.199 173.399 174.700 -0.170 0.000 1.038 35 T CA -0.615 61.554 62.100 0.115 0.000 1.007 35 T CB 1.342 70.352 68.868 0.236 0.000 1.055 35 T HN 0.337 nan 8.240 nan 0.000 0.451 36 V N 3.616 123.373 119.914 -0.263 0.000 2.612 36 V HA 0.562 4.683 4.120 0.000 0.000 0.301 36 V C -0.211 175.680 176.094 -0.337 0.000 1.046 36 V CA -0.732 61.340 62.300 -0.379 0.000 0.946 36 V CB 1.867 33.518 31.823 -0.285 0.000 1.003 36 V HN 0.793 nan 8.190 nan 0.000 0.459 37 Q N 2.879 122.468 119.800 -0.351 0.000 2.372 37 Q HA 0.685 5.025 4.340 0.000 0.000 0.273 37 Q C -1.217 174.875 176.000 0.153 0.000 1.078 37 Q CA -0.527 55.210 55.803 -0.110 0.000 0.806 37 Q CB 3.310 31.899 28.738 -0.248 0.000 1.332 37 Q HN 0.716 nan 8.270 nan 0.000 0.435 38 I N 0.855 121.590 120.570 0.274 0.000 2.969 38 I HA 0.699 4.869 4.170 0.000 0.000 0.307 38 I C -1.234 175.016 176.117 0.222 0.000 1.149 38 I CA -0.337 61.149 61.300 0.310 0.000 1.008 38 I CB 2.103 40.247 38.000 0.240 0.000 1.232 38 I HN 0.891 nan 8.210 nan 0.000 0.435 39 S N 2.439 118.200 115.700 0.102 0.000 2.643 39 S HA 0.495 4.965 4.470 0.000 0.000 0.266 39 S C -0.845 173.650 174.600 -0.176 0.000 1.130 39 S CA -0.472 57.635 58.200 -0.155 0.000 0.817 39 S CB 1.354 64.118 63.200 -0.726 0.000 1.107 39 S HN 0.790 nan 8.310 nan 0.000 0.471 40 T N -1.199 113.177 114.554 -0.297 0.000 2.945 40 T HA 0.526 4.876 4.350 0.000 0.000 0.286 40 T C 0.907 175.412 174.700 -0.324 0.000 1.025 40 T CA -0.761 61.121 62.100 -0.364 0.000 1.039 40 T CB 1.559 70.198 68.868 -0.381 0.000 1.068 40 T HN 0.875 nan 8.240 nan 0.000 0.497 41 K N 0.414 120.664 120.400 -0.250 0.000 2.228 41 K HA -0.112 4.208 4.320 0.000 0.000 0.205 41 K C 1.447 177.942 176.600 -0.174 0.000 1.045 41 K CA 1.285 57.461 56.287 -0.186 0.000 0.931 41 K CB -0.219 32.211 32.500 -0.116 0.000 0.727 41 K HN 0.528 nan 8.250 nan 0.000 0.458 42 S N -0.673 114.921 115.700 -0.177 0.000 2.629 42 S HA 0.220 4.691 4.470 0.000 0.000 0.236 42 S C 0.091 174.602 174.600 -0.148 0.000 1.010 42 S CA -0.239 57.879 58.200 -0.136 0.000 0.981 42 S CB 1.351 64.490 63.200 -0.100 0.000 0.919 42 S HN 0.462 nan 8.310 nan 0.000 0.514 43 G N 0.592 109.267 108.800 -0.209 0.000 2.521 43 G HA2 0.494 4.455 3.960 0.000 0.000 0.323 43 G HA3 0.494 4.455 3.960 0.000 0.000 0.323 43 G C -1.015 173.742 174.900 -0.239 0.000 1.211 43 G CA -0.503 44.486 45.100 -0.184 0.000 0.979 43 G HN 0.105 nan 8.290 nan 0.000 0.490 44 D N -0.836 119.480 120.400 -0.140 0.000 2.358 44 D HA 0.172 4.812 4.640 0.000 0.000 0.244 44 D C -0.459 175.771 176.300 -0.117 0.000 1.163 44 D CA 0.305 54.252 54.000 -0.088 0.000 0.945 44 D CB 0.921 41.736 40.800 0.025 0.000 1.152 44 D HN 0.313 nan 8.370 nan 0.000 0.451 45 W N 0.857 122.182 121.300 0.041 0.000 2.287 45 W HA 0.259 4.919 4.660 -0.000 0.000 0.313 45 W C 0.933 177.479 176.519 0.045 0.000 1.267 45 W CA -0.472 56.896 57.345 0.038 0.000 1.201 45 W CB 0.687 30.163 29.460 0.027 0.000 1.196 45 W HN -0.055 nan 8.180 nan 0.000 0.536 46 K N 2.347 122.909 120.400 0.269 0.000 2.292 46 K HA 0.454 4.774 4.320 0.000 0.000 0.257 46 K C -0.387 176.319 176.600 0.176 0.000 0.940 46 K CA -0.463 55.941 56.287 0.194 0.000 0.811 46 K CB 1.074 33.661 32.500 0.145 0.000 1.120 46 K HN 0.371 nan 8.250 nan 0.000 0.428 47 S N 3.119 118.939 115.700 0.200 0.000 2.584 47 S HA 0.407 4.877 4.470 0.000 0.000 0.273 47 S C -0.718 173.925 174.600 0.073 0.000 1.311 47 S CA -0.637 57.671 58.200 0.180 0.000 1.034 47 S CB 0.827 64.242 63.200 0.358 0.000 0.939 47 S HN 0.447 nan 8.310 nan 0.000 0.513 48 K N 0.133 120.347 120.400 -0.311 0.000 2.512 48 K HA 0.382 4.702 4.320 0.000 0.000 0.263 48 K C -0.683 175.422 176.600 -0.825 0.000 0.966 48 K CA -0.792 55.104 56.287 -0.651 0.000 0.851 48 K CB 1.406 33.747 32.500 -0.266 0.000 1.395 48 K HN 0.786 nan 8.250 nan 0.000 0.440 49 C N 1.697 120.491 119.300 -0.843 0.000 3.727 49 C HA -0.157 4.303 4.460 0.000 0.000 0.293 49 C C 0.212 174.977 174.990 -0.375 0.000 1.339 49 C CA -0.189 58.561 59.018 -0.445 0.000 2.150 49 C CB -2.967 24.689 27.740 -0.140 0.000 1.383 49 C HN 0.559 nan 8.230 nan 0.000 0.614 50 F N 0.105 120.030 119.950 -0.043 0.000 2.590 50 F HA 0.332 4.859 4.527 0.000 0.000 0.389 50 F C 1.132 176.883 175.800 -0.081 0.000 1.049 50 F CA 0.143 58.016 58.000 -0.212 0.000 1.199 50 F CB -0.414 38.453 39.000 -0.221 0.000 1.058 50 F HN 0.499 nan 8.300 nan 0.000 0.556 51 Y N 0.067 120.531 120.300 0.272 0.000 3.108 51 Y HA -0.291 4.259 4.550 0.000 0.000 0.208 51 Y C 0.915 176.926 175.900 0.186 0.000 1.245 51 Y CA 0.544 58.768 58.100 0.207 0.000 1.171 51 Y CB -2.396 36.136 38.460 0.120 0.000 1.331 51 Y HN 0.732 nan 8.280 nan 0.000 0.534 52 T N -0.519 114.218 114.554 0.306 0.000 2.913 52 T HA 0.426 4.776 4.350 0.000 0.000 0.287 52 T C 1.261 176.136 174.700 0.292 0.000 1.008 52 T CA 0.168 62.419 62.100 0.253 0.000 1.067 52 T CB 0.996 69.988 68.868 0.207 0.000 0.996 52 T HN 0.448 nan 8.240 nan 0.000 0.513 53 T N 0.329 115.006 114.554 0.204 0.000 3.069 53 T HA 0.243 4.593 4.350 0.000 0.000 0.252 53 T C 0.257 175.064 174.700 0.179 0.000 1.053 53 T CA -0.444 61.766 62.100 0.184 0.000 0.964 53 T CB 0.062 68.991 68.868 0.101 0.000 1.005 53 T HN 0.513 nan 8.240 nan 0.000 0.532 54 D N 2.989 123.465 120.400 0.127 0.000 2.377 54 D HA 0.214 4.854 4.640 0.000 0.000 0.245 54 D C 0.892 177.088 176.300 -0.174 0.000 1.196 54 D CA 0.263 54.242 54.000 -0.037 0.000 0.962 54 D CB 1.314 42.057 40.800 -0.096 0.000 1.127 54 D HN 0.388 nan 8.370 nan 0.000 0.471 55 T N -2.818 111.406 114.554 -0.550 0.000 3.269 55 T HA 0.297 4.647 4.350 0.000 0.000 0.269 55 T C 0.139 173.748 174.700 -1.818 0.000 0.993 55 T CA -0.630 60.661 62.100 -1.348 0.000 0.909 55 T CB -0.264 68.066 68.868 -0.898 0.000 1.115 55 T HN 0.547 nan 8.240 nan 0.000 0.543 56 E N -0.569 118.856 120.200 -1.292 0.000 2.433 56 E HA 0.630 4.980 4.350 0.000 0.000 0.278 56 E C -1.807 174.565 176.600 -0.379 0.000 0.976 56 E CA -1.328 54.573 56.400 -0.830 0.000 0.793 56 E CB 1.768 31.203 29.700 -0.442 0.000 1.311 56 E HN 0.157 nan 8.360 nan 0.000 0.460 57 C N 2.217 121.440 119.300 -0.128 0.000 2.817 57 C HA 0.380 4.840 4.460 0.000 0.000 0.385 57 C C -1.450 173.513 174.990 -0.046 0.000 1.050 57 C CA -0.588 58.427 59.018 -0.005 0.000 1.245 57 C CB 0.579 28.407 27.740 0.148 0.000 1.706 57 C HN 0.894 nan 8.230 nan 0.000 0.488 58 D N 3.687 124.059 120.400 -0.047 0.000 2.343 58 D HA 0.351 4.991 4.640 0.000 0.000 0.255 58 D C 0.474 176.765 176.300 -0.014 0.000 1.187 58 D CA 0.150 54.133 54.000 -0.029 0.000 0.875 58 D CB 0.707 41.496 40.800 -0.019 0.000 1.136 58 D HN 0.659 nan 8.370 nan 0.000 0.469 59 L N 3.233 124.463 121.223 0.012 0.000 3.014 59 L HA 0.113 4.453 4.340 0.000 0.000 0.263 59 L C 1.855 178.749 176.870 0.041 0.000 1.207 59 L CA -0.198 54.661 54.840 0.032 0.000 1.017 59 L CB 0.237 42.344 42.059 0.080 0.000 1.360 59 L HN 0.396 nan 8.230 nan 0.000 0.560 60 T N -0.129 114.456 114.554 0.052 0.000 2.607 60 T HA -0.210 4.140 4.350 0.000 0.000 0.267 60 T C 1.296 176.030 174.700 0.056 0.000 1.049 60 T CA 1.997 64.141 62.100 0.073 0.000 1.162 60 T CB -0.099 68.819 68.868 0.083 0.000 0.863 60 T HN 0.314 nan 8.240 nan 0.000 0.424 61 D N 0.626 121.056 120.400 0.050 0.000 2.221 61 D HA -0.077 4.563 4.640 0.000 0.000 0.204 61 D C 2.259 178.575 176.300 0.027 0.000 0.982 61 D CA 0.772 54.800 54.000 0.046 0.000 0.857 61 D CB -0.148 40.681 40.800 0.048 0.000 0.934 61 D HN 0.397 nan 8.370 nan 0.000 0.475 62 E N 0.252 120.457 120.200 0.010 0.000 2.060 62 E HA -0.051 4.299 4.350 0.000 0.000 0.189 62 E C 2.369 178.916 176.600 -0.088 0.000 0.974 62 E CA 0.299 56.696 56.400 -0.006 0.000 0.808 62 E CB -0.367 29.335 29.700 0.004 0.000 0.768 62 E HN 0.465 nan 8.360 nan 0.000 0.453 63 I N -0.219 120.227 120.570 -0.207 0.000 2.546 63 I HA -0.125 4.045 4.170 0.000 0.000 0.255 63 I C 2.104 178.167 176.117 -0.089 0.000 1.163 63 I CA 0.740 61.805 61.300 -0.392 0.000 1.457 63 I CB -0.960 36.830 38.000 -0.351 0.000 1.092 63 I HN -0.061 nan 8.210 nan 0.000 0.434 64 V N -1.463 118.432 119.914 -0.030 0.000 3.444 64 V HA 0.042 4.163 4.120 0.000 0.000 0.271 64 V C 2.118 178.185 176.094 -0.045 0.000 1.188 64 V CA 0.969 63.235 62.300 -0.056 0.000 1.168 64 V CB -1.469 30.338 31.823 -0.028 0.000 0.810 64 V HN 0.423 nan 8.190 nan 0.000 0.500 65 K N 0.636 121.040 120.400 0.007 0.000 2.211 65 K HA -0.013 4.307 4.320 0.000 0.000 0.203 65 K C 0.475 177.087 176.600 0.019 0.000 1.050 65 K CA 1.287 57.586 56.287 0.021 0.000 0.945 65 K CB 0.065 32.600 32.500 0.057 0.000 0.732 65 K HN 0.551 nan 8.250 nan 0.000 0.451 66 D N -0.296 120.143 120.400 0.065 0.000 2.491 66 D HA -0.028 4.612 4.640 0.000 0.000 0.232 66 D C 0.490 176.853 176.300 0.104 0.000 1.334 66 D CA -0.138 53.884 54.000 0.038 0.000 0.909 66 D CB 0.982 41.801 40.800 0.032 0.000 1.513 66 D HN -0.105 nan 8.370 nan 0.000 0.514 67 V N 1.393 121.303 119.914 -0.006 0.000 3.026 67 V HA -0.000 4.120 4.120 0.000 0.000 0.265 67 V C 1.509 177.666 176.094 0.105 0.000 1.121 67 V CA 1.122 63.455 62.300 0.055 0.000 1.142 67 V CB -0.434 31.312 31.823 -0.129 0.000 0.730 67 V HN 0.252 nan 8.190 nan 0.000 0.503 68 K N -0.525 119.862 120.400 -0.021 0.000 2.393 68 K HA 0.183 4.503 4.320 0.000 0.000 0.193 68 K C 0.899 177.452 176.600 -0.079 0.000 1.026 68 K CA -0.165 56.071 56.287 -0.085 0.000 1.064 68 K CB 0.146 32.502 32.500 -0.239 0.000 0.833 68 K HN 0.487 nan 8.250 nan 0.000 0.521 69 Q N 0.692 120.447 119.800 -0.074 0.000 2.368 69 Q HA 0.104 4.444 4.340 0.000 0.000 0.237 69 Q C -0.278 175.544 176.000 -0.296 0.000 0.987 69 Q CA 0.563 56.209 55.803 -0.262 0.000 0.896 69 Q CB 1.338 29.778 28.738 -0.496 0.000 1.241 69 Q HN -0.062 nan 8.270 nan 0.000 0.485 70 T N 2.487 116.823 114.554 -0.363 0.000 2.749 70 T HA 0.451 4.801 4.350 0.000 0.000 0.287 70 T C -0.837 173.656 174.700 -0.345 0.000 0.970 70 T CA -0.246 61.712 62.100 -0.237 0.000 0.980 70 T CB 0.050 68.831 68.868 -0.146 0.000 0.924 70 T HN 0.201 nan 8.240 nan 0.000 0.456 71 Y N 2.129 122.394 120.300 -0.058 0.000 2.457 71 Y HA 0.726 5.277 4.550 0.000 0.000 0.333 71 Y C -0.147 175.817 175.900 0.106 0.000 1.119 71 Y CA -1.382 56.728 58.100 0.016 0.000 1.143 71 Y CB 1.234 39.735 38.460 0.068 0.000 1.230 71 Y HN 0.393 nan 8.280 nan 0.000 0.469 72 L N 1.976 123.396 121.223 0.329 0.000 2.408 72 L HA 0.930 5.270 4.340 0.000 0.000 0.268 72 L C -1.012 176.157 176.870 0.499 0.000 0.986 72 L CA -0.596 54.483 54.840 0.398 0.000 0.820 72 L CB 1.628 43.858 42.059 0.286 0.000 1.303 72 L HN 0.736 nan 8.230 nan 0.000 0.411 73 A N 4.557 127.689 122.820 0.520 0.000 2.430 73 A HA 1.023 5.344 4.320 0.000 0.000 0.300 73 A C -1.279 176.406 177.584 0.167 0.000 1.124 73 A CA -0.731 51.509 52.037 0.337 0.000 0.766 73 A CB 1.636 20.736 19.000 0.166 0.000 1.328 73 A HN 0.766 nan 8.150 nan 0.000 0.424 74 R N -0.183 120.296 120.500 -0.037 0.000 2.626 74 R HA 0.685 5.025 4.340 0.000 0.000 0.274 74 R C -2.099 173.964 176.300 -0.396 0.000 1.031 74 R CA -0.730 55.283 56.100 -0.146 0.000 0.898 74 R CB 1.515 31.745 30.300 -0.117 0.000 1.222 74 R HN 0.333 nan 8.270 nan 0.000 0.455 75 V N 3.245 122.936 119.914 -0.371 0.000 2.357 75 V HA 0.419 4.539 4.120 0.000 0.000 0.284 75 V C -0.594 175.417 176.094 -0.138 0.000 1.018 75 V CA -0.640 61.332 62.300 -0.547 0.000 0.841 75 V CB 0.846 32.020 31.823 -1.081 0.000 0.991 75 V HN 0.509 nan 8.190 nan 0.000 0.437 76 F N 2.009 121.826 119.950 -0.223 0.000 2.375 76 F HA 0.556 5.083 4.527 0.000 0.000 0.333 76 F C 0.896 176.508 175.800 -0.313 0.000 1.104 76 F CA -0.854 56.988 58.000 -0.263 0.000 1.149 76 F CB 1.434 40.239 39.000 -0.327 0.000 1.190 76 F HN 0.360 nan 8.300 nan 0.000 0.533 77 S N 2.170 117.726 115.700 -0.241 0.000 2.473 77 S HA 0.664 5.134 4.470 0.000 0.000 0.307 77 S C -1.509 172.785 174.600 -0.510 0.000 1.094 77 S CA -0.507 57.552 58.200 -0.235 0.000 1.070 77 S CB 0.903 64.101 63.200 -0.004 0.000 1.019 77 S HN 0.332 nan 8.310 nan 0.000 0.480 78 Y N 2.580 122.898 120.300 0.029 0.000 2.446 78 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 78 Y C -2.162 173.723 175.900 -0.023 0.000 0.984 78 Y CA -2.357 55.761 58.100 0.029 0.000 1.058 78 Y CB 1.084 39.602 38.460 0.095 0.000 1.220 78 Y HN 0.411 nan 8.280 nan 0.000 0.455 92 P HA 0.296 nan 4.420 nan 0.000 0.274 92 P C -0.520 176.698 177.300 -0.137 0.000 1.246 92 P CA -0.462 62.512 63.100 -0.209 0.000 0.795 92 P CB 0.744 32.223 31.700 -0.367 0.000 1.006 93 L N 1.372 122.532 121.223 -0.104 0.000 2.397 93 L HA 0.275 4.616 4.340 0.000 0.000 0.271 93 L C 0.226 177.131 176.870 0.059 0.000 1.148 93 L CA -0.322 54.492 54.840 -0.043 0.000 0.825 93 L CB -0.117 41.909 42.059 -0.054 0.000 1.117 93 L HN 0.575 nan 8.230 nan 0.000 0.456 94 Y N 0.543 120.805 120.300 -0.064 0.000 2.725 94 Y HA 0.753 5.304 4.550 0.000 0.000 0.333 94 Y C -1.269 174.621 175.900 -0.016 0.000 1.242 94 Y CA -1.447 56.660 58.100 0.011 0.000 1.059 94 Y CB 1.509 40.086 38.460 0.196 0.000 1.306 94 Y HN 0.437 nan 8.280 nan 0.000 0.454 95 E N 1.113 121.345 120.200 0.053 0.000 2.321 95 E HA 0.415 4.766 4.350 0.000 0.000 0.278 95 E C -1.929 174.717 176.600 0.076 0.000 0.902 95 E CA -0.648 55.724 56.400 -0.046 0.000 0.758 95 E CB 1.307 30.969 29.700 -0.064 0.000 1.213 95 E HN 0.661 nan 8.360 nan 0.000 0.426 96 N N 1.252 120.015 118.700 0.106 0.000 2.515 96 N HA 0.322 5.062 4.740 0.000 0.000 0.279 96 N C -0.459 175.118 175.510 0.110 0.000 1.164 96 N CA -0.179 52.966 53.050 0.159 0.000 0.982 96 N CB 1.379 39.994 38.487 0.214 0.000 1.170 96 N HN 0.598 nan 8.380 nan 0.000 0.474 97 S N 0.507 116.295 115.700 0.146 0.000 2.730 97 S HA 0.651 5.121 4.470 0.000 0.000 0.284 97 S C -2.616 172.180 174.600 0.326 0.000 1.153 97 S CA -1.163 57.135 58.200 0.163 0.000 0.995 97 S CB 1.154 64.401 63.200 0.079 0.000 1.058 97 S HN 0.229 nan 8.310 nan 0.000 0.552 98 P HA 0.288 nan 4.420 nan 0.000 0.274 98 P C -0.522 177.068 177.300 0.484 0.000 1.231 98 P CA -0.483 62.859 63.100 0.403 0.000 0.790 98 P CB 0.286 32.222 31.700 0.394 0.000 0.951 99 E N 0.628 120.991 120.200 0.272 0.000 2.418 99 E HA 0.190 4.540 4.350 0.000 0.000 0.261 99 E C -0.868 175.764 176.600 0.052 0.000 1.070 99 E CA 0.384 56.892 56.400 0.180 0.000 0.931 99 E CB 0.260 30.017 29.700 0.095 0.000 0.954 99 E HN 0.313 nan 8.360 nan 0.000 0.439 100 F N 0.934 120.692 119.950 -0.321 0.000 2.579 100 F HA 0.212 4.739 4.527 0.000 0.000 0.325 100 F C -0.972 174.677 175.800 -0.252 0.000 1.162 100 F CA -0.493 57.143 58.000 -0.607 0.000 0.946 100 F CB 1.757 39.706 39.000 -1.753 0.000 1.211 100 F HN 0.123 nan 8.300 nan 0.000 0.447 101 T N 8.601 122.712 114.554 -0.738 0.000 2.947 101 T HA 0.231 4.582 4.350 0.000 0.000 0.337 101 T C -1.988 172.285 174.700 -0.712 0.000 1.139 101 T CA -1.233 60.586 62.100 -0.469 0.000 0.992 101 T CB 1.224 69.959 68.868 -0.222 0.000 1.043 101 T HN 0.335 nan 8.240 nan 0.000 0.498 102 P HA -0.246 nan 4.420 nan 0.000 0.218 102 P C 1.136 178.478 177.300 0.069 0.000 1.165 102 P CA 1.181 64.117 63.100 -0.273 0.000 0.922 102 P CB 0.010 31.861 31.700 0.252 0.000 0.794 103 Y N -0.215 120.162 120.300 0.128 0.000 2.151 103 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 103 Y C 2.055 178.074 175.900 0.200 0.000 1.166 103 Y CA 1.616 59.860 58.100 0.241 0.000 1.163 103 Y CB -0.881 37.650 38.460 0.118 0.000 0.974 103 Y HN -0.145 nan 8.280 nan 0.000 0.511 104 L N -0.988 120.295 121.223 0.101 0.000 2.446 104 L HA 0.004 4.345 4.340 0.000 0.000 0.219 104 L C 1.451 178.259 176.870 -0.105 0.000 1.116 104 L CA 0.882 55.716 54.840 -0.010 0.000 0.844 104 L CB -0.134 41.921 42.059 -0.007 0.000 0.970 104 L HN 0.211 nan 8.230 nan 0.000 0.457 105 E N -1.634 118.451 120.200 -0.191 0.000 2.474 105 E HA 0.041 4.391 4.350 0.000 0.000 0.215 105 E C 0.649 177.232 176.600 -0.028 0.000 0.867 105 E CA -0.091 56.226 56.400 -0.138 0.000 1.135 105 E CB 0.621 30.200 29.700 -0.202 0.000 1.147 105 E HN 0.031 nan 8.360 nan 0.000 0.534 106 T N 2.272 116.780 114.554 -0.076 0.000 2.871 106 T HA 0.007 4.357 4.350 0.000 0.000 0.296 106 T C 0.208 174.830 174.700 -0.131 0.000 0.998 106 T CA -0.215 61.849 62.100 -0.060 0.000 1.162 106 T CB -0.007 68.621 68.868 -0.401 0.000 0.947 106 T HN 0.009 nan 8.240 nan 0.000 0.536 107 N N 4.567 123.232 118.700 -0.059 0.000 2.454 107 N HA 0.073 4.813 4.740 0.000 0.000 0.254 107 N C -0.134 175.310 175.510 -0.111 0.000 1.228 107 N CA 0.024 53.031 53.050 -0.072 0.000 0.900 107 N CB 0.543 39.015 38.487 -0.025 0.000 1.089 107 N HN 0.581 nan 8.380 nan 0.000 0.449 108 L N 1.386 122.541 121.223 -0.114 0.000 2.319 108 L HA 0.255 4.595 4.340 0.000 0.000 0.280 108 L C 1.570 178.422 176.870 -0.031 0.000 1.099 108 L CA -0.563 54.220 54.840 -0.095 0.000 0.828 108 L CB 0.543 42.522 42.059 -0.134 0.000 1.150 108 L HN 0.489 nan 8.230 nan 0.000 0.442 109 G N 2.151 110.951 108.800 -0.001 0.000 2.664 109 G HA2 0.035 3.996 3.960 0.000 0.000 0.242 109 G HA3 0.035 3.996 3.960 0.000 0.000 0.242 109 G C -0.297 174.626 174.900 0.039 0.000 1.225 109 G CA -0.399 44.712 45.100 0.018 0.000 0.849 109 G HN 0.695 nan 8.290 nan 0.000 0.581 110 Q N 0.636 120.457 119.800 0.035 0.000 2.274 110 Q HA 0.161 4.501 4.340 0.000 0.000 0.280 110 Q C -2.032 174.005 176.000 0.061 0.000 1.047 110 Q CA -1.035 54.796 55.803 0.047 0.000 0.907 110 Q CB 0.585 29.345 28.738 0.036 0.000 1.171 110 Q HN 0.207 nan 8.270 nan 0.000 0.381 111 P HA 0.206 nan 4.420 nan 0.000 0.274 111 P C -1.278 176.046 177.300 0.039 0.000 1.256 111 P CA -0.357 62.788 63.100 0.074 0.000 0.795 111 P CB 0.987 32.753 31.700 0.109 0.000 1.038 112 T N 0.798 115.355 114.554 0.004 0.000 2.937 112 T HA 0.426 4.776 4.350 0.000 0.000 0.297 112 T C -0.034 174.654 174.700 -0.020 0.000 0.991 112 T CA -0.400 61.702 62.100 0.003 0.000 0.990 112 T CB 0.335 69.202 68.868 -0.002 0.000 0.991 112 T HN 0.184 nan 8.240 nan 0.000 0.440 113 I N 3.361 123.938 120.570 0.012 0.000 2.505 113 I HA 0.089 4.259 4.170 0.000 0.000 0.287 113 I C 1.797 177.893 176.117 -0.035 0.000 1.104 113 I CA 0.021 61.329 61.300 0.013 0.000 1.387 113 I CB 1.055 39.118 38.000 0.105 0.000 1.404 113 I HN 0.758 nan 8.210 nan 0.000 0.528 114 Q N 4.840 124.598 119.800 -0.071 0.000 2.187 114 Q HA -0.056 4.285 4.340 0.000 0.000 0.199 114 Q C 0.232 176.134 176.000 -0.163 0.000 0.957 114 Q CA 0.919 56.663 55.803 -0.098 0.000 0.857 114 Q CB 0.442 29.127 28.738 -0.089 0.000 0.929 114 Q HN 0.895 nan 8.270 nan 0.000 0.453 115 S N -1.785 113.798 115.700 -0.196 0.000 2.690 115 S HA 0.457 4.928 4.470 0.000 0.000 0.264 115 S C -1.619 172.821 174.600 -0.266 0.000 1.040 115 S CA -0.794 57.180 58.200 -0.377 0.000 0.869 115 S CB 0.415 63.454 63.200 -0.268 0.000 1.132 115 S HN 0.344 nan 8.310 nan 0.000 0.474 116 F N -0.827 119.056 119.950 -0.112 0.000 2.651 116 F HA 0.772 5.300 4.527 0.000 0.000 0.327 116 F C -1.075 174.659 175.800 -0.111 0.000 1.133 116 F CA -0.757 57.146 58.000 -0.162 0.000 1.076 116 F CB 0.781 39.618 39.000 -0.272 0.000 1.315 116 F HN 0.950 nan 8.300 nan 0.000 0.499 117 E N 2.457 122.719 120.200 0.103 0.000 2.238 117 E HA 0.471 4.821 4.350 0.000 0.000 0.267 117 E C -1.549 175.074 176.600 0.038 0.000 0.887 117 E CA -1.012 55.427 56.400 0.065 0.000 0.769 117 E CB 2.778 32.481 29.700 0.005 0.000 1.187 117 E HN 0.814 nan 8.360 nan 0.000 0.416 118 Q N 2.095 121.921 119.800 0.043 0.000 2.243 118 Q HA 0.385 4.725 4.340 0.000 0.000 0.252 118 Q C -1.241 174.759 176.000 -0.000 0.000 0.909 118 Q CA -0.773 55.035 55.803 0.008 0.000 0.922 118 Q CB 1.577 30.328 28.738 0.023 0.000 1.215 118 Q HN 0.539 nan 8.270 nan 0.000 0.427 119 V N 4.801 124.706 119.914 -0.015 0.000 2.383 119 V HA 0.427 4.547 4.120 0.000 0.000 0.264 119 V C 0.654 176.741 176.094 -0.011 0.000 1.001 119 V CA 0.250 62.544 62.300 -0.011 0.000 0.828 119 V CB 0.027 31.840 31.823 -0.017 0.000 1.069 119 V HN 1.133 nan 8.190 nan 0.000 0.451 120 G N 3.678 112.476 108.800 -0.004 0.000 2.720 120 G HA2 -0.345 3.615 3.960 0.000 0.000 0.293 120 G HA3 -0.345 3.615 3.960 0.000 0.000 0.293 120 G C 0.934 175.833 174.900 -0.003 0.000 1.256 120 G CA 0.834 45.934 45.100 -0.001 0.000 0.974 120 G HN 0.869 nan 8.290 nan 0.000 0.551 121 T N 1.693 116.242 114.554 -0.008 0.000 3.176 121 T HA 0.517 4.867 4.350 0.000 0.000 0.263 121 T C 0.398 175.076 174.700 -0.036 0.000 1.021 121 T CA 1.077 63.171 62.100 -0.011 0.000 0.905 121 T CB -0.374 68.495 68.868 0.002 0.000 1.057 121 T HN 0.535 nan 8.240 nan 0.000 0.558 122 K N 0.353 120.725 120.400 -0.047 0.000 2.435 122 K HA 0.730 5.050 4.320 0.000 0.000 0.251 122 K C -1.558 174.986 176.600 -0.095 0.000 0.954 122 K CA -0.916 55.327 56.287 -0.074 0.000 0.820 122 K CB 2.906 35.375 32.500 -0.052 0.000 1.292 122 K HN -0.088 nan 8.250 nan 0.000 0.436 123 V N 1.663 121.490 119.914 -0.145 0.000 2.656 123 V HA 0.268 4.389 4.120 0.000 0.000 0.307 123 V C -0.999 174.988 176.094 -0.178 0.000 1.051 123 V CA -0.966 61.232 62.300 -0.170 0.000 0.893 123 V CB 1.845 33.505 31.823 -0.271 0.000 0.999 123 V HN 0.749 nan 8.190 nan 0.000 0.426 124 N N 3.523 122.150 118.700 -0.121 0.000 2.457 124 N HA 0.429 5.170 4.740 0.000 0.000 0.250 124 N C -1.097 174.353 175.510 -0.100 0.000 0.982 124 N CA -0.232 52.759 53.050 -0.098 0.000 0.941 124 N CB 1.525 39.976 38.487 -0.059 0.000 1.120 124 N HN 0.383 nan 8.380 nan 0.000 0.505 125 V N 3.392 123.227 119.914 -0.131 0.000 2.350 125 V HA 0.362 4.482 4.120 0.000 0.000 0.276 125 V C 0.172 176.262 176.094 -0.007 0.000 1.028 125 V CA -0.517 61.720 62.300 -0.105 0.000 0.860 125 V CB 0.954 32.605 31.823 -0.287 0.000 0.990 125 V HN 0.670 nan 8.190 nan 0.000 0.453 126 T N 4.798 119.331 114.554 -0.034 0.000 2.795 126 T HA 0.534 4.884 4.350 0.000 0.000 0.282 126 T C -0.157 174.489 174.700 -0.090 0.000 0.980 126 T CA -0.357 61.696 62.100 -0.078 0.000 1.012 126 T CB 1.655 70.471 68.868 -0.086 0.000 0.936 126 T HN 0.332 nan 8.240 nan 0.000 0.457 127 V N 3.220 123.032 119.914 -0.170 0.000 2.394 127 V HA 0.286 4.407 4.120 0.000 0.000 0.282 127 V C 0.578 176.541 176.094 -0.219 0.000 1.031 127 V CA -0.945 61.205 62.300 -0.250 0.000 0.881 127 V CB 1.397 32.875 31.823 -0.574 0.000 0.982 127 V HN 0.886 nan 8.190 nan 0.000 0.451 128 E N 3.082 123.194 120.200 -0.146 0.000 2.480 128 E HA -0.069 4.281 4.350 0.000 0.000 0.258 128 E C -0.351 176.211 176.600 -0.065 0.000 0.984 128 E CA -0.248 56.101 56.400 -0.084 0.000 0.930 128 E CB 0.475 30.144 29.700 -0.051 0.000 0.936 128 E HN 0.723 nan 8.360 nan 0.000 0.466 129 D N 5.022 125.411 120.400 -0.018 0.000 2.608 129 D HA -0.005 4.635 4.640 0.000 0.000 0.224 129 D C -0.119 176.224 176.300 0.071 0.000 1.123 129 D CA -0.033 53.997 54.000 0.050 0.000 1.030 129 D CB -0.208 40.627 40.800 0.059 0.000 1.093 129 D HN 0.449 nan 8.370 nan 0.000 0.497 130 E N 1.516 121.761 120.200 0.074 0.000 2.492 130 E HA -0.095 4.256 4.350 0.000 0.000 0.266 130 E C 0.380 177.037 176.600 0.095 0.000 1.047 130 E CA -0.096 56.347 56.400 0.072 0.000 0.968 130 E CB 0.641 30.384 29.700 0.071 0.000 0.960 130 E HN 0.467 nan 8.360 nan 0.000 0.452 131 R N 1.006 121.547 120.500 0.069 0.000 2.532 131 R HA 0.391 4.731 4.340 0.000 0.000 0.272 131 R C -0.075 176.268 176.300 0.071 0.000 1.032 131 R CA -0.615 55.533 56.100 0.081 0.000 1.089 131 R CB 1.080 31.415 30.300 0.060 0.000 1.098 131 R HN 0.528 nan 8.270 nan 0.000 0.526 132 T N -1.449 113.179 114.554 0.124 0.000 2.905 132 T HA 0.270 4.620 4.350 0.000 0.000 0.283 132 T C 0.899 175.658 174.700 0.099 0.000 1.031 132 T CA -1.139 61.068 62.100 0.179 0.000 1.002 132 T CB 0.927 70.021 68.868 0.377 0.000 1.200 132 T HN 0.360 nan 8.240 nan 0.000 0.560 133 L N 0.675 121.996 121.223 0.163 0.000 2.599 133 L HA 0.239 4.580 4.340 0.000 0.000 0.230 133 L C 0.590 177.626 176.870 0.277 0.000 1.141 133 L CA 0.449 55.382 54.840 0.155 0.000 0.877 133 L CB -0.543 41.606 42.059 0.150 0.000 1.009 133 L HN 0.526 nan 8.230 nan 0.000 0.447 134 V N 1.935 121.941 119.914 0.154 0.000 2.421 134 V HA 0.034 4.154 4.120 0.000 0.000 0.271 134 V C 1.021 177.176 176.094 0.102 0.000 1.031 134 V CA -0.149 62.159 62.300 0.012 0.000 1.032 134 V CB 0.119 31.805 31.823 -0.228 0.000 1.009 134 V HN 0.316 nan 8.190 nan 0.000 0.477 135 R N 4.396 124.925 120.500 0.048 0.000 2.560 135 R HA 0.679 5.020 4.340 0.000 0.000 0.270 135 R C 0.205 176.458 176.300 -0.079 0.000 1.074 135 R CA -0.627 55.431 56.100 -0.069 0.000 1.140 135 R CB 0.822 31.047 30.300 -0.125 0.000 1.073 135 R HN 0.595 nan 8.270 nan 0.000 0.527 136 R N 1.814 122.249 120.500 -0.108 0.000 2.879 136 R HA 0.022 4.362 4.340 0.000 0.000 0.291 136 R C -1.323 174.926 176.300 -0.085 0.000 1.246 136 R CA -0.416 55.636 56.100 -0.080 0.000 1.083 136 R CB 0.371 30.636 30.300 -0.058 0.000 1.274 136 R HN 0.868 nan 8.270 nan 0.000 0.393 137 N N 2.713 121.366 118.700 -0.077 0.000 2.740 137 N HA -0.253 4.488 4.740 0.000 0.000 0.248 137 N C -0.323 175.134 175.510 -0.088 0.000 1.062 137 N CA 1.473 54.481 53.050 -0.069 0.000 0.704 137 N CB -1.406 37.050 38.487 -0.052 0.000 0.968 137 N HN 0.995 nan 8.380 nan 0.000 0.547 138 N N -2.268 116.359 118.700 -0.122 0.000 2.815 138 N HA -0.253 4.487 4.740 0.000 0.000 0.249 138 N C -0.873 174.512 175.510 -0.209 0.000 1.114 138 N CA 1.078 54.034 53.050 -0.156 0.000 0.717 138 N CB -0.828 37.598 38.487 -0.101 0.000 1.074 138 N HN 0.730 nan 8.380 nan 0.000 0.555 139 T N -3.269 111.135 114.554 -0.249 0.000 2.816 139 T HA 0.642 4.992 4.350 0.000 0.000 0.299 139 T C -0.786 173.724 174.700 -0.317 0.000 1.230 139 T CA -0.756 61.194 62.100 -0.251 0.000 1.007 139 T CB 1.192 70.007 68.868 -0.088 0.000 1.289 139 T HN 0.063 nan 8.240 nan 0.000 0.508 140 F N 1.072 121.026 119.950 0.006 0.000 2.415 140 F HA 0.569 5.096 4.527 0.000 0.000 0.348 140 F C 0.337 176.144 175.800 0.013 0.000 1.119 140 F CA -1.362 56.645 58.000 0.012 0.000 1.069 140 F CB 1.173 40.189 39.000 0.027 0.000 1.124 140 F HN 0.423 nan 8.300 nan 0.000 0.472 141 L N 3.008 124.346 121.223 0.191 0.000 2.417 141 L HA 0.335 4.675 4.340 0.000 0.000 0.268 141 L C 0.721 177.672 176.870 0.135 0.000 1.158 141 L CA -0.538 54.367 54.840 0.109 0.000 0.819 141 L CB 1.001 43.080 42.059 0.034 0.000 1.112 141 L HN 0.719 nan 8.230 nan 0.000 0.458 142 S N 1.587 117.357 115.700 0.117 0.000 2.655 142 S HA 0.154 4.625 4.470 0.000 0.000 0.265 142 S C 0.802 175.506 174.600 0.173 0.000 1.240 142 S CA -0.676 57.607 58.200 0.138 0.000 0.986 142 S CB 1.077 64.348 63.200 0.118 0.000 0.985 142 S HN 0.540 nan 8.310 nan 0.000 0.562 143 L N 0.455 121.812 121.223 0.223 0.000 2.083 143 L HA 0.038 4.378 4.340 0.000 0.000 0.209 143 L C 2.736 179.790 176.870 0.307 0.000 1.083 143 L CA 1.745 56.779 54.840 0.323 0.000 0.752 143 L CB -0.813 41.434 42.059 0.313 0.000 0.899 143 L HN 0.865 nan 8.230 nan 0.000 0.433 144 R N -0.034 120.597 120.500 0.218 0.000 2.066 144 R HA -0.138 4.202 4.340 0.000 0.000 0.232 144 R C 1.926 178.307 176.300 0.134 0.000 1.131 144 R CA 1.827 58.032 56.100 0.174 0.000 0.955 144 R CB -0.806 29.577 30.300 0.139 0.000 0.851 144 R HN 0.371 nan 8.270 nan 0.000 0.432 145 D N -0.367 120.094 120.400 0.101 0.000 2.133 145 D HA -0.155 4.485 4.640 0.000 0.000 0.195 145 D C 1.844 178.162 176.300 0.031 0.000 0.997 145 D CA 1.768 55.802 54.000 0.056 0.000 0.840 145 D CB -0.085 40.740 40.800 0.042 0.000 0.947 145 D HN 0.158 nan 8.370 nan 0.000 0.452 146 V N 0.164 120.088 119.914 0.017 0.000 2.302 146 V HA -0.166 3.954 4.120 0.000 0.000 0.243 146 V C 2.052 178.108 176.094 -0.063 0.000 1.036 146 V CA 1.258 63.496 62.300 -0.103 0.000 1.020 146 V CB -0.491 31.186 31.823 -0.242 0.000 0.657 146 V HN 0.037 nan 8.190 nan 0.000 0.453 147 F N 0.461 120.530 119.950 0.199 0.000 2.664 147 F HA 0.408 4.935 4.527 0.000 0.000 0.296 147 F C 1.907 177.785 175.800 0.130 0.000 1.125 147 F CA 0.507 58.609 58.000 0.171 0.000 1.444 147 F CB -0.910 38.083 39.000 -0.012 0.000 1.114 147 F HN 0.279 nan 8.300 nan 0.000 0.576 148 G N 1.086 110.022 108.800 0.226 0.000 2.672 148 G HA2 -0.437 3.523 3.960 0.000 0.000 0.324 148 G HA3 -0.437 3.523 3.960 0.000 0.000 0.324 148 G C 1.352 176.326 174.900 0.123 0.000 1.286 148 G CA 0.818 46.003 45.100 0.142 0.000 1.004 148 G HN 0.332 nan 8.290 nan 0.000 0.548 149 K N 0.908 121.367 120.400 0.097 0.000 2.362 149 K HA -0.002 4.319 4.320 0.000 0.000 0.200 149 K C 1.735 178.370 176.600 0.058 0.000 1.046 149 K CA 1.032 57.356 56.287 0.063 0.000 0.952 149 K CB -0.085 32.445 32.500 0.050 0.000 0.753 149 K HN 0.413 nan 8.250 nan 0.000 0.466 150 D N 0.802 121.270 120.400 0.114 0.000 2.312 150 D HA -0.072 4.569 4.640 0.000 0.000 0.211 150 D C 0.250 176.512 176.300 -0.064 0.000 0.964 150 D CA 0.580 54.622 54.000 0.071 0.000 0.877 150 D CB 0.083 40.999 40.800 0.194 0.000 0.924 150 D HN 0.054 nan 8.370 nan 0.000 0.515 151 L N 1.233 122.421 121.223 -0.059 0.000 2.295 151 L HA 0.403 4.743 4.340 0.000 0.000 0.285 151 L C -0.393 176.338 176.870 -0.232 0.000 1.035 151 L CA -0.614 54.096 54.840 -0.218 0.000 0.806 151 L CB 1.079 43.025 42.059 -0.188 0.000 1.214 151 L HN -0.069 nan 8.230 nan 0.000 0.426 152 I N 0.871 121.246 120.570 -0.325 0.000 3.074 152 I HA 0.571 4.741 4.170 0.000 0.000 0.310 152 I C -1.776 174.118 176.117 -0.373 0.000 1.153 152 I CA -0.844 60.312 61.300 -0.241 0.000 0.993 152 I CB 2.353 40.303 38.000 -0.084 0.000 1.237 152 I HN 0.500 nan 8.210 nan 0.000 0.443 153 Y N 1.030 121.350 120.300 0.033 0.000 2.409 153 Y HA 0.632 5.182 4.550 0.000 0.000 0.343 153 Y C 0.180 176.342 175.900 0.437 0.000 0.973 153 Y CA -0.602 57.599 58.100 0.168 0.000 1.064 153 Y CB 2.378 40.894 38.460 0.093 0.000 1.207 153 Y HN 0.695 nan 8.280 nan 0.000 0.452 154 T N 1.279 116.162 114.554 0.550 0.000 2.855 154 T HA 0.677 5.027 4.350 0.000 0.000 0.281 154 T C -1.255 173.551 174.700 0.177 0.000 1.007 154 T CA -0.772 61.556 62.100 0.381 0.000 1.009 154 T CB 1.553 70.549 68.868 0.213 0.000 0.983 154 T HN 0.433 nan 8.240 nan 0.000 0.455 155 L N 2.864 123.976 121.223 -0.184 0.000 2.329 155 L HA 0.667 5.007 4.340 0.000 0.000 0.279 155 L C -1.522 175.409 176.870 0.101 0.000 1.014 155 L CA -1.098 53.535 54.840 -0.345 0.000 0.814 155 L CB 1.546 42.960 42.059 -1.076 0.000 1.257 155 L HN 0.845 nan 8.230 nan 0.000 0.424 156 Y N 6.187 126.527 120.300 0.066 0.000 2.646 156 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 156 Y C -1.368 174.616 175.900 0.140 0.000 1.004 156 Y CA -0.802 57.376 58.100 0.130 0.000 1.301 156 Y CB 0.284 38.819 38.460 0.126 0.000 1.093 156 Y HN 0.625 nan 8.280 nan 0.000 0.530 157 Y N 2.443 122.531 120.300 -0.354 0.000 2.730 157 Y HA 0.941 5.491 4.550 0.000 0.000 0.325 157 Y C -1.493 174.177 175.900 -0.384 0.000 1.132 157 Y CA -2.424 55.335 58.100 -0.567 0.000 1.206 157 Y CB 0.846 39.005 38.460 -0.503 0.000 1.390 157 Y HN 0.371 nan 8.280 nan 0.000 0.555 158 W N -1.090 120.006 121.300 -0.340 0.000 3.464 158 W HA 0.482 5.142 4.660 0.000 0.000 0.292 158 W C -1.940 174.345 176.519 -0.389 0.000 1.262 158 W CA -1.795 55.314 57.345 -0.394 0.000 1.202 158 W CB 1.031 30.265 29.460 -0.377 0.000 1.334 158 W HN 0.704 nan 8.180 nan 0.000 0.561 159 K N 3.092 123.340 120.400 -0.255 0.000 2.338 159 K HA 0.283 4.603 4.320 0.000 0.000 0.290 159 K C 0.774 177.246 176.600 -0.212 0.000 1.069 159 K CA 0.042 55.899 56.287 -0.717 0.000 0.941 159 K CB 0.942 33.069 32.500 -0.623 0.000 1.023 159 K HN 0.610 nan 8.250 nan 0.000 0.477 165 K N 1.464 121.775 120.400 -0.148 0.000 2.156 165 K HA 0.733 5.054 4.320 0.000 0.000 0.254 165 K C -0.319 176.103 176.600 -0.297 0.000 0.950 165 K CA -0.721 55.429 56.287 -0.229 0.000 0.849 165 K CB 2.454 34.905 32.500 -0.081 0.000 1.100 165 K HN 0.319 nan 8.250 nan 0.000 0.434 166 K N 0.882 120.974 120.400 -0.514 0.000 2.502 166 K HA 0.389 4.709 4.320 0.000 0.000 0.257 166 K C -1.186 175.156 176.600 -0.429 0.000 0.938 166 K CA -0.784 55.148 56.287 -0.592 0.000 0.819 166 K CB 2.401 34.172 32.500 -1.216 0.000 1.333 166 K HN 0.825 nan 8.250 nan 0.000 0.434 167 T N -1.673 112.826 114.554 -0.092 0.000 2.900 167 T HA 0.858 5.208 4.350 0.000 0.000 0.303 167 T C -1.200 173.620 174.700 0.201 0.000 1.142 167 T CA -0.861 61.313 62.100 0.124 0.000 1.007 167 T CB 2.002 70.954 68.868 0.140 0.000 1.156 167 T HN 0.649 nan 8.240 nan 0.000 0.490 168 A N 1.729 124.642 122.820 0.156 0.000 2.566 168 A HA 0.908 5.228 4.320 0.000 0.000 0.292 168 A C -1.253 176.477 177.584 0.244 0.000 1.112 168 A CA -1.092 51.039 52.037 0.157 0.000 0.707 168 A CB 1.674 20.726 19.000 0.086 0.000 1.302 168 A HN 0.896 nan 8.150 nan 0.000 0.409 169 K N -0.043 120.574 120.400 0.362 0.000 2.469 169 K HA 0.748 5.068 4.320 0.000 0.000 0.254 169 K C -1.284 175.509 176.600 0.322 0.000 0.939 169 K CA -0.560 55.975 56.287 0.413 0.000 0.812 169 K CB 2.460 35.087 32.500 0.213 0.000 1.301 169 K HN 0.708 nan 8.250 nan 0.000 0.433 170 T N 0.060 114.715 114.554 0.169 0.000 2.916 170 T HA 0.202 4.552 4.350 0.000 0.000 0.305 170 T C -0.391 174.279 174.700 -0.051 0.000 1.119 170 T CA -0.742 61.318 62.100 -0.066 0.000 1.008 170 T CB 0.860 69.459 68.868 -0.447 0.000 1.129 170 T HN 0.757 nan 8.240 nan 0.000 0.480 171 N N 1.894 120.567 118.700 -0.044 0.000 2.270 171 N HA 0.105 4.845 4.740 0.000 0.000 0.198 171 N C 0.619 176.114 175.510 -0.025 0.000 1.117 171 N CA 0.040 53.072 53.050 -0.029 0.000 0.845 171 N CB 0.185 38.665 38.487 -0.012 0.000 0.980 171 N HN 0.727 nan 8.380 nan 0.000 0.486 172 T N -1.978 112.547 114.554 -0.049 0.000 2.619 172 T HA 0.382 4.732 4.350 0.000 0.000 0.244 172 T C 0.085 174.785 174.700 -0.000 0.000 0.893 172 T CA -0.526 61.558 62.100 -0.028 0.000 1.093 172 T CB 0.431 69.261 68.868 -0.064 0.000 1.567 172 T HN -0.130 nan 8.240 nan 0.000 0.549 173 N N 0.607 119.274 118.700 -0.054 0.000 2.275 173 N HA 0.348 5.088 4.740 0.000 0.000 0.236 173 N C -1.010 174.334 175.510 -0.277 0.000 1.154 173 N CA -0.266 52.708 53.050 -0.127 0.000 0.866 173 N CB 0.390 38.831 38.487 -0.076 0.000 1.093 173 N HN 0.553 nan 8.380 nan 0.000 0.515 174 E N -0.376 119.612 120.200 -0.354 0.000 2.366 174 E HA 0.344 4.694 4.350 0.000 0.000 0.278 174 E C -1.265 175.056 176.600 -0.465 0.000 0.923 174 E CA -0.657 55.541 56.400 -0.336 0.000 0.761 174 E CB 1.758 31.358 29.700 -0.165 0.000 1.231 174 E HN -0.061 nan 8.360 nan 0.000 0.443 175 F N 1.844 121.730 119.950 -0.105 0.000 2.482 175 F HA 0.358 4.885 4.527 0.000 0.000 0.331 175 F C -0.380 175.324 175.800 -0.159 0.000 1.115 175 F CA -0.943 56.985 58.000 -0.120 0.000 0.955 175 F CB 1.311 40.212 39.000 -0.166 0.000 1.136 175 F HN 0.151 nan 8.300 nan 0.000 0.452 176 L N 6.769 128.025 121.223 0.053 0.000 2.324 176 L HA 0.593 4.933 4.340 0.000 0.000 0.274 176 L C -0.667 176.181 176.870 -0.036 0.000 1.012 176 L CA -0.379 54.446 54.840 -0.024 0.000 0.859 176 L CB 0.458 42.504 42.059 -0.022 0.000 1.224 176 L HN 0.716 nan 8.230 nan 0.000 0.429 177 I N 0.427 120.928 120.570 -0.115 0.000 3.067 177 I HA 0.598 4.768 4.170 0.000 0.000 0.312 177 I C -0.698 175.346 176.117 -0.121 0.000 1.073 177 I CA -0.920 60.308 61.300 -0.121 0.000 1.016 177 I CB 2.445 40.292 38.000 -0.255 0.000 1.227 177 I HN 0.292 nan 8.210 nan 0.000 0.456 178 D N 2.847 123.210 120.400 -0.062 0.000 2.225 178 D HA 0.545 5.185 4.640 0.000 0.000 0.249 178 D C -0.377 175.864 176.300 -0.099 0.000 1.052 178 D CA 0.048 54.018 54.000 -0.049 0.000 0.909 178 D CB 2.462 43.270 40.800 0.013 0.000 1.186 178 D HN 0.561 nan 8.370 nan 0.000 0.431 179 V N -1.526 118.318 119.914 -0.116 0.000 3.049 179 V HA 0.412 4.532 4.120 0.000 0.000 0.309 179 V C -0.881 175.251 176.094 0.063 0.000 1.148 179 V CA -1.155 61.038 62.300 -0.178 0.000 0.990 179 V CB 2.328 33.818 31.823 -0.555 0.000 1.039 179 V HN 0.176 nan 8.190 nan 0.000 0.430 180 D N 2.802 123.366 120.400 0.274 0.000 2.348 180 D HA 0.216 4.856 4.640 0.000 0.000 0.253 180 D C 0.136 176.536 176.300 0.167 0.000 1.161 180 D CA 0.031 54.150 54.000 0.199 0.000 0.876 180 D CB 1.281 42.196 40.800 0.192 0.000 1.160 180 D HN 0.644 nan 8.370 nan 0.000 0.459 181 K N 1.481 121.937 120.400 0.095 0.000 2.489 181 K HA 0.154 4.474 4.320 0.000 0.000 0.278 181 K C 1.103 177.748 176.600 0.075 0.000 1.000 181 K CA 0.823 57.154 56.287 0.073 0.000 1.012 181 K CB 0.544 33.072 32.500 0.047 0.000 0.903 181 K HN 0.650 nan 8.250 nan 0.000 0.485 182 G N 3.844 112.688 108.800 0.073 0.000 2.729 182 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 182 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 182 G C -0.130 174.810 174.900 0.066 0.000 1.252 182 G CA -0.017 45.119 45.100 0.059 0.000 0.751 182 G HN 0.645 nan 8.290 nan 0.000 0.527 183 E N 1.733 121.981 120.200 0.080 0.000 2.422 183 E HA 0.387 4.737 4.350 0.000 0.000 0.260 183 E C -0.036 176.622 176.600 0.096 0.000 1.108 183 E CA 0.148 56.572 56.400 0.040 0.000 0.943 183 E CB 0.342 30.027 29.700 -0.026 0.000 0.961 183 E HN 0.527 nan 8.360 nan 0.000 0.443 184 N N 0.350 119.047 118.700 -0.006 0.000 2.361 184 N HA 0.340 5.080 4.740 0.000 0.000 0.302 184 N C -1.215 174.238 175.510 -0.095 0.000 1.074 184 N CA -0.426 52.655 53.050 0.050 0.000 0.850 184 N CB 0.853 39.352 38.487 0.019 0.000 1.228 184 N HN 0.246 nan 8.380 nan 0.000 0.491 185 Y N -0.462 119.703 120.300 -0.225 0.000 2.562 185 Y HA 0.611 5.162 4.550 0.000 0.000 0.343 185 Y C -0.188 175.221 175.900 -0.819 0.000 1.025 185 Y CA -0.985 56.803 58.100 -0.521 0.000 1.082 185 Y CB 1.356 39.434 38.460 -0.638 0.000 1.264 185 Y HN 0.364 nan 8.280 nan 0.000 0.478 186 C N 2.174 120.809 119.300 -1.108 0.000 2.507 186 C HA 0.748 5.208 4.460 0.000 0.000 0.319 186 C C -0.921 173.140 174.990 -1.548 0.000 1.208 186 C CA -1.070 57.263 59.018 -1.142 0.000 1.619 186 C CB -0.069 27.052 27.740 -1.031 0.000 2.230 186 C HN 0.591 nan 8.230 nan 0.000 0.492 187 F N 1.073 120.705 119.950 -0.529 0.000 2.593 187 F HA 0.741 5.268 4.527 0.000 0.000 0.320 187 F C 0.322 176.003 175.800 -0.197 0.000 1.060 187 F CA -0.469 57.309 58.000 -0.370 0.000 0.940 187 F CB 1.770 40.586 39.000 -0.308 0.000 1.268 187 F HN 0.489 nan 8.300 nan 0.000 0.475 188 S N 1.258 117.025 115.700 0.112 0.000 2.543 188 S HA 0.781 5.251 4.470 0.000 0.000 0.273 188 S C -1.561 173.128 174.600 0.148 0.000 1.152 188 S CA -0.594 57.693 58.200 0.145 0.000 0.910 188 S CB 1.170 64.494 63.200 0.207 0.000 1.105 188 S HN 0.932 nan 8.310 nan 0.000 0.465 189 V N 1.998 121.996 119.914 0.140 0.000 3.074 189 V HA 0.821 4.941 4.120 0.000 0.000 0.314 189 V C -1.248 174.961 176.094 0.191 0.000 1.117 189 V CA -0.700 61.702 62.300 0.170 0.000 1.014 189 V CB 1.754 33.702 31.823 0.209 0.000 1.057 189 V HN 0.907 nan 8.190 nan 0.000 0.438 190 Q N 0.877 120.831 119.800 0.258 0.000 2.389 190 Q HA 0.779 5.119 4.340 0.000 0.000 0.277 190 Q C -0.802 175.390 176.000 0.320 0.000 1.082 190 Q CA -0.668 55.266 55.803 0.219 0.000 0.810 190 Q CB 2.572 31.386 28.738 0.127 0.000 1.374 190 Q HN 1.263 nan 8.270 nan 0.000 0.422 191 A N 1.556 124.508 122.820 0.220 0.000 2.331 191 A HA 0.722 5.042 4.320 0.000 0.000 0.283 191 A C -0.653 176.851 177.584 -0.132 0.000 1.142 191 A CA -0.301 51.744 52.037 0.014 0.000 0.812 191 A CB 0.696 19.727 19.000 0.050 0.000 1.074 191 A HN 0.402 nan 8.150 nan 0.000 0.497 192 V N 3.324 123.073 119.914 -0.274 0.000 2.808 192 V HA 0.359 4.479 4.120 0.000 0.000 0.308 192 V C -0.967 174.948 176.094 -0.298 0.000 1.099 192 V CA -0.458 61.710 62.300 -0.220 0.000 0.920 192 V CB 2.034 33.791 31.823 -0.109 0.000 1.014 192 V HN 0.726 nan 8.190 nan 0.000 0.425 193 I N 5.122 125.514 120.570 -0.296 0.000 2.555 193 I HA 0.299 4.469 4.170 0.000 0.000 0.275 193 I C -1.713 174.294 176.117 -0.184 0.000 1.082 193 I CA -2.102 59.008 61.300 -0.317 0.000 1.167 193 I CB 1.163 38.871 38.000 -0.488 0.000 1.312 193 I HN 0.386 nan 8.210 nan 0.000 0.493 194 P HA -0.239 nan 4.420 nan 0.000 0.217 194 P C 1.823 179.091 177.300 -0.053 0.000 1.162 194 P CA 1.963 65.021 63.100 -0.069 0.000 0.901 194 P CB 0.233 31.906 31.700 -0.045 0.000 0.793 195 S N -1.348 114.325 115.700 -0.046 0.000 2.400 195 S HA -0.136 4.334 4.470 0.000 0.000 0.232 195 S C 1.156 175.738 174.600 -0.030 0.000 1.025 195 S CA 0.558 58.745 58.200 -0.021 0.000 0.993 195 S CB -0.958 62.247 63.200 0.008 0.000 0.808 195 S HN 0.048 nan 8.310 nan 0.000 0.478 196 R N 1.156 121.618 120.500 -0.063 0.000 2.817 196 R HA 0.096 4.436 4.340 0.000 0.000 0.264 196 R C 1.803 178.076 176.300 -0.046 0.000 1.009 196 R CA 0.986 57.046 56.100 -0.066 0.000 1.133 196 R CB 0.144 30.373 30.300 -0.117 0.000 1.013 196 R HN 0.653 nan 8.270 nan 0.000 0.453 197 T N -2.569 111.963 114.554 -0.035 0.000 3.056 197 T HA 0.104 4.454 4.350 0.000 0.000 0.241 197 T C 0.864 175.549 174.700 -0.024 0.000 1.006 197 T CA 0.194 62.281 62.100 -0.023 0.000 1.115 197 T CB 0.126 68.988 68.868 -0.011 0.000 0.939 197 T HN 0.390 nan 8.240 nan 0.000 0.462 198 V N -0.144 119.753 119.914 -0.028 0.000 2.881 198 V HA 0.577 4.697 4.120 0.000 0.000 0.316 198 V C -0.541 175.528 176.094 -0.042 0.000 1.070 198 V CA -1.235 61.052 62.300 -0.022 0.000 0.976 198 V CB 1.093 32.913 31.823 -0.003 0.000 1.038 198 V HN 0.455 nan 8.190 nan 0.000 0.446 199 N N 1.565 120.244 118.700 -0.035 0.000 2.707 199 N HA -0.229 4.511 4.740 0.000 0.000 0.253 199 N C 1.250 176.703 175.510 -0.094 0.000 0.998 199 N CA 1.317 54.336 53.050 -0.053 0.000 0.751 199 N CB -0.769 37.690 38.487 -0.046 0.000 0.920 199 N HN 1.029 nan 8.380 nan 0.000 0.539 200 R N -0.577 119.872 120.500 -0.085 0.000 2.153 200 R HA 0.042 4.382 4.340 0.000 0.000 0.218 200 R C 0.164 176.392 176.300 -0.119 0.000 1.072 200 R CA 0.820 56.854 56.100 -0.110 0.000 0.990 200 R CB 0.207 30.461 30.300 -0.078 0.000 0.889 200 R HN 0.174 nan 8.270 nan 0.000 0.452 201 K N 1.267 121.616 120.400 -0.084 0.000 2.385 201 K HA 0.266 4.586 4.320 0.000 0.000 0.248 201 K C -0.738 175.830 176.600 -0.053 0.000 0.955 201 K CA -0.685 55.561 56.287 -0.068 0.000 0.816 201 K CB 2.258 34.736 32.500 -0.036 0.000 1.250 201 K HN 0.132 nan 8.250 nan 0.000 0.434 202 S N -0.337 115.343 115.700 -0.033 0.000 2.707 202 S HA 0.283 4.753 4.470 0.000 0.000 0.276 202 S C 0.431 175.037 174.600 0.009 0.000 1.179 202 S CA -0.681 57.513 58.200 -0.010 0.000 0.992 202 S CB 0.860 64.071 63.200 0.018 0.000 1.030 202 S HN 0.638 nan 8.310 nan 0.000 0.554 203 T N -0.569 113.993 114.554 0.014 0.000 2.813 203 T HA 0.242 4.592 4.350 0.000 0.000 0.297 203 T C -0.288 174.434 174.700 0.037 0.000 1.036 203 T CA -0.658 61.453 62.100 0.017 0.000 1.044 203 T CB -0.185 68.693 68.868 0.016 0.000 0.993 203 T HN 0.626 nan 8.240 nan 0.000 0.535 204 D N 1.750 122.171 120.400 0.035 0.000 2.414 204 D HA 0.188 4.829 4.640 0.000 0.000 0.242 204 D C 0.873 177.215 176.300 0.071 0.000 1.129 204 D CA 0.066 54.101 54.000 0.058 0.000 0.885 204 D CB 0.996 41.825 40.800 0.048 0.000 1.198 204 D HN 0.763 nan 8.370 nan 0.000 0.437 205 S N 1.942 117.695 115.700 0.089 0.000 2.617 205 S HA 0.330 4.800 4.470 0.000 0.000 0.259 205 S C -2.474 172.179 174.600 0.088 0.000 1.301 205 S CA -1.120 57.130 58.200 0.083 0.000 0.984 205 S CB 0.656 63.907 63.200 0.086 0.000 0.954 205 S HN 0.136 nan 8.310 nan 0.000 0.572 206 P HA 0.256 nan 4.420 nan 0.000 0.272 206 P C -0.939 176.425 177.300 0.108 0.000 1.223 206 P CA -0.513 62.639 63.100 0.086 0.000 0.784 206 P CB 0.380 32.122 31.700 0.071 0.000 0.923 207 V N 3.365 123.352 119.914 0.120 0.000 2.583 207 V HA 0.174 4.294 4.120 0.000 0.000 0.287 207 V C 0.500 176.666 176.094 0.121 0.000 1.051 207 V CA 0.315 62.688 62.300 0.121 0.000 1.010 207 V CB 0.462 32.386 31.823 0.168 0.000 0.988 207 V HN 0.479 nan 8.190 nan 0.000 0.478 208 E N 2.393 122.670 120.200 0.129 0.000 2.266 208 E HA 0.564 4.914 4.350 0.000 0.000 0.268 208 E C -1.310 175.373 176.600 0.138 0.000 0.879 208 E CA -0.346 56.188 56.400 0.223 0.000 0.762 208 E CB 2.068 32.020 29.700 0.422 0.000 1.199 208 E HN 0.724 nan 8.360 nan 0.000 0.422 209 C N 2.609 122.006 119.300 0.161 0.000 2.634 209 C HA 0.613 5.074 4.460 0.000 0.000 0.313 209 C C 0.717 175.784 174.990 0.129 0.000 1.198 209 C CA -0.990 58.039 59.018 0.019 0.000 1.605 209 C CB 0.529 28.279 27.740 0.016 0.000 2.196 209 C HN 0.804 nan 8.230 nan 0.000 0.486 210 M N 0.000 119.594 119.600 -0.011 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.377 55.300 0.128 0.000 0.988 210 M CB 0.000 32.621 32.600 0.035 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411