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 1r5v_1_B DATA FIRST_RESID 31 DATA SEQUENCE APWFLEYSKS EcHFYNGTQR VRLLVRYFYN LEENLRFDSD VGEFRAVTEL DATA SEQUENCE GRPDAENWNS QPEFLEQKRA EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP DATA SEQUENCE TKTQPLEHHN LLVcSVSDFY PGNIEVRWFR NGKEEKTGIV STGLVRNGDW DATA SEQUENCE TFQTLVMLET VPQSGEVYTc QVEHPSLTDP VTVEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.643 177.584 0.099 0.000 1.274 31 A CA 0.000 52.073 52.037 0.061 0.000 0.836 31 A CB 0.000 19.026 19.000 0.044 0.000 0.831 32 P HA 0.681 nan 4.420 nan 0.000 0.286 32 P C -0.745 176.453 177.300 -0.170 0.000 1.269 32 P CA -0.179 62.853 63.100 -0.114 0.000 0.787 32 P CB 0.355 32.011 31.700 -0.074 0.000 0.920 33 W N 2.208 123.123 121.300 -0.641 0.000 2.950 33 W HA 0.635 5.295 4.660 0.000 0.000 0.340 33 W C -2.333 173.661 176.519 -0.875 0.000 1.139 33 W CA -1.361 55.663 57.345 -0.535 0.000 1.188 33 W CB 0.425 29.734 29.460 -0.251 0.000 1.426 33 W HN 0.142 nan 8.180 nan 0.000 0.531 34 F N 3.108 123.085 119.950 0.045 0.000 2.536 34 F HA 0.537 5.064 4.527 0.000 0.000 0.322 34 F C -0.762 175.078 175.800 0.068 0.000 1.144 34 F CA -1.022 56.907 58.000 -0.119 0.000 0.924 34 F CB 1.922 40.940 39.000 0.031 0.000 1.181 34 F HN 0.170 nan 8.300 nan 0.000 0.438 35 L N 3.187 124.472 121.223 0.103 0.000 2.372 35 L HA 0.625 4.965 4.340 0.000 0.000 0.274 35 L C -0.898 176.155 176.870 0.305 0.000 0.988 35 L CA -0.490 54.500 54.840 0.250 0.000 0.833 35 L CB 1.616 43.895 42.059 0.366 0.000 1.236 35 L HN 0.587 nan 8.230 nan 0.000 0.410 36 E N 4.038 124.454 120.200 0.360 0.000 2.081 36 E HA 0.361 4.711 4.350 0.000 0.000 0.276 36 E C -2.080 174.785 176.600 0.441 0.000 0.950 36 E CA -0.211 56.440 56.400 0.419 0.000 0.776 36 E CB 0.712 30.622 29.700 0.351 0.000 1.094 36 E HN 0.459 nan 8.360 nan 0.000 0.402 37 Y N 3.493 123.986 120.300 0.322 0.000 2.406 37 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 37 Y C -1.365 174.737 175.900 0.336 0.000 0.975 37 Y CA -1.154 57.111 58.100 0.274 0.000 1.056 37 Y CB 1.468 40.056 38.460 0.212 0.000 1.210 37 Y HN 0.512 nan 8.280 nan 0.000 0.448 38 S N 5.463 121.168 115.700 0.009 0.000 2.549 38 S HA 0.766 5.236 4.470 0.000 0.000 0.280 38 S C -1.761 172.675 174.600 -0.275 0.000 1.109 38 S CA -1.090 56.958 58.200 -0.253 0.000 0.905 38 S CB 2.286 65.240 63.200 -0.411 0.000 1.081 38 S HN 0.618 nan 8.310 nan 0.000 0.477 39 K N 1.407 121.668 120.400 -0.233 0.000 2.397 39 K HA 0.563 4.883 4.320 0.000 0.000 0.253 39 K C -1.175 175.393 176.600 -0.053 0.000 0.932 39 K CA -0.691 55.539 56.287 -0.094 0.000 0.795 39 K CB 2.228 34.713 32.500 -0.026 0.000 1.159 39 K HN 0.600 nan 8.250 nan 0.000 0.424 40 S N 2.645 118.340 115.700 -0.007 0.000 2.532 40 S HA 0.170 4.640 4.470 0.000 0.000 0.318 40 S C -0.836 173.793 174.600 0.047 0.000 1.083 40 S CA -0.767 57.443 58.200 0.017 0.000 1.131 40 S CB 0.559 63.769 63.200 0.017 0.000 0.973 40 S HN 0.423 nan 8.310 nan 0.000 0.468 41 E N 1.516 121.754 120.200 0.064 0.000 2.174 41 E HA 0.318 4.668 4.350 0.000 0.000 0.282 41 E C -0.913 175.701 176.600 0.022 0.000 0.992 41 E CA -0.515 55.904 56.400 0.031 0.000 0.803 41 E CB 0.960 30.712 29.700 0.086 0.000 1.090 41 E HN 0.395 nan 8.360 nan 0.000 0.396 42 c N 3.965 122.523 118.600 -0.070 0.000 2.264 42 c HA 0.270 4.840 4.570 0.000 0.000 0.324 42 c C -0.132 173.698 174.090 -0.433 0.000 1.267 42 c CA -0.660 55.568 56.329 -0.170 0.000 1.618 42 c CB -0.584 41.911 42.510 -0.024 0.000 2.278 42 c HN 0.689 nan 8.230 nan 0.000 0.499 43 H N 2.614 121.402 119.070 -0.471 0.000 2.488 43 H HA 0.420 4.976 4.556 0.000 0.000 0.322 43 H C -0.916 173.868 175.328 -0.907 0.000 1.078 43 H CA 0.069 55.806 56.048 -0.518 0.000 1.260 43 H CB 1.171 30.739 29.762 -0.324 0.000 1.425 43 H HN 0.516 nan 8.280 nan 0.000 0.471 44 F N 2.482 122.200 119.950 -0.387 0.000 2.482 44 F HA 0.294 4.821 4.527 0.000 0.000 0.331 44 F C -0.644 174.844 175.800 -0.520 0.000 1.115 44 F CA -0.858 56.932 58.000 -0.349 0.000 0.955 44 F CB 1.192 40.104 39.000 -0.147 0.000 1.136 44 F HN 0.396 nan 8.300 nan 0.000 0.452 45 Y N 2.098 122.499 120.300 0.168 0.000 2.332 45 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 45 Y C -0.213 175.731 175.900 0.074 0.000 0.978 45 Y CA -1.683 56.480 58.100 0.106 0.000 1.205 45 Y CB 1.114 39.609 38.460 0.059 0.000 1.131 45 Y HN 0.591 nan 8.280 nan 0.000 0.462 46 N N 2.527 121.339 118.700 0.187 0.000 2.610 46 N HA -0.167 4.573 4.740 0.000 0.000 0.271 46 N C 0.528 176.077 175.510 0.066 0.000 1.146 46 N CA 1.292 54.409 53.050 0.113 0.000 0.711 46 N CB -0.719 37.828 38.487 0.100 0.000 0.883 46 N HN 1.223 nan 8.380 nan 0.000 0.548 47 G N 0.638 109.455 108.800 0.029 0.000 2.601 47 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 47 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 47 G C 0.649 175.416 174.900 -0.221 0.000 1.294 47 G CA 0.834 45.861 45.100 -0.121 0.000 0.912 47 G HN 1.069 nan 8.290 nan 0.000 0.574 48 T N -1.499 112.868 114.554 -0.310 0.000 3.324 48 T HA 0.313 4.663 4.350 0.000 0.000 0.250 48 T C 1.631 176.332 174.700 0.001 0.000 1.059 48 T CA 1.251 63.275 62.100 -0.126 0.000 0.951 48 T CB 0.714 69.492 68.868 -0.149 0.000 1.030 48 T HN 0.749 nan 8.240 nan 0.000 0.576 49 Q N 1.379 121.190 119.800 0.018 0.000 2.050 49 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 49 Q C 1.152 177.190 176.000 0.063 0.000 0.980 49 Q CA 0.901 56.728 55.803 0.040 0.000 0.840 49 Q CB 0.194 28.961 28.738 0.049 0.000 0.898 49 Q HN 0.486 nan 8.270 nan 0.000 0.424 50 R N 0.448 121.017 120.500 0.116 0.000 2.468 50 R HA 0.384 4.724 4.340 0.000 0.000 0.302 50 R C -1.804 174.607 176.300 0.185 0.000 1.041 50 R CA -0.305 55.878 56.100 0.139 0.000 0.899 50 R CB 1.462 31.849 30.300 0.145 0.000 1.167 50 R HN -0.001 nan 8.270 nan 0.000 0.483 51 V N 4.283 124.236 119.914 0.064 0.000 2.630 51 V HA 0.589 4.709 4.120 0.000 0.000 0.305 51 V C -0.076 176.008 176.094 -0.016 0.000 1.046 51 V CA -0.776 61.480 62.300 -0.073 0.000 0.934 51 V CB 1.812 33.562 31.823 -0.122 0.000 1.003 51 V HN 0.678 nan 8.190 nan 0.000 0.451 52 R N 3.147 123.613 120.500 -0.057 0.000 2.510 52 R HA 0.536 4.876 4.340 0.000 0.000 0.287 52 R C -2.088 174.219 176.300 0.011 0.000 1.084 52 R CA -0.697 55.413 56.100 0.017 0.000 0.934 52 R CB 1.632 31.995 30.300 0.106 0.000 1.201 52 R HN 0.605 nan 8.270 nan 0.000 0.431 53 L N 5.183 126.423 121.223 0.028 0.000 2.289 53 L HA 0.533 4.873 4.340 0.000 0.000 0.285 53 L C -1.614 175.321 176.870 0.107 0.000 1.049 53 L CA -0.511 54.374 54.840 0.075 0.000 0.804 53 L CB 1.440 43.553 42.059 0.091 0.000 1.195 53 L HN 0.648 nan 8.230 nan 0.000 0.428 54 L N 6.498 127.803 121.223 0.137 0.000 2.457 54 L HA 0.546 4.886 4.340 0.000 0.000 0.266 54 L C -1.354 175.587 176.870 0.119 0.000 0.979 54 L CA -0.248 54.661 54.840 0.115 0.000 0.857 54 L CB 1.710 43.824 42.059 0.091 0.000 1.213 54 L HN 0.374 nan 8.230 nan 0.000 0.418 55 V N 5.710 125.706 119.914 0.137 0.000 2.407 55 V HA 0.587 4.707 4.120 0.000 0.000 0.278 55 V C 0.118 176.258 176.094 0.076 0.000 1.037 55 V CA -0.475 61.876 62.300 0.084 0.000 0.900 55 V CB 1.378 33.275 31.823 0.125 0.000 0.983 55 V HN 0.674 nan 8.190 nan 0.000 0.459 56 R N 3.915 124.380 120.500 -0.059 0.000 2.534 56 R HA 0.590 4.930 4.340 0.000 0.000 0.301 56 R C -1.668 174.427 176.300 -0.342 0.000 0.961 56 R CA -0.620 55.390 56.100 -0.149 0.000 0.871 56 R CB 1.961 32.167 30.300 -0.157 0.000 1.170 56 R HN 0.622 nan 8.270 nan 0.000 0.446 57 Y N 2.385 122.509 120.300 -0.292 0.000 2.341 57 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 57 Y C -0.455 175.236 175.900 -0.349 0.000 1.014 57 Y CA -0.558 57.464 58.100 -0.130 0.000 1.111 57 Y CB 1.220 39.734 38.460 0.090 0.000 1.194 57 Y HN 0.388 nan 8.280 nan 0.000 0.462 58 F N 2.117 122.214 119.950 0.245 0.000 2.563 58 F HA 0.385 4.912 4.527 0.000 0.000 0.316 58 F C -1.100 174.914 175.800 0.357 0.000 1.076 58 F CA -1.459 56.700 58.000 0.265 0.000 0.921 58 F CB 1.431 40.576 39.000 0.241 0.000 1.209 58 F HN 0.312 nan 8.300 nan 0.000 0.462 59 Y N 3.728 124.243 120.300 0.358 0.000 2.376 59 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 59 Y C 0.233 176.236 175.900 0.171 0.000 0.970 59 Y CA -1.095 57.147 58.100 0.236 0.000 1.248 59 Y CB 0.057 38.603 38.460 0.142 0.000 1.117 59 Y HN 0.787 nan 8.280 nan 0.000 0.476 60 N N 2.289 120.835 118.700 -0.255 0.000 2.065 60 N HA -0.353 4.387 4.740 0.000 0.000 0.169 60 N C 0.339 175.933 175.510 0.139 0.000 0.608 60 N CA 2.763 55.621 53.050 -0.321 0.000 1.363 60 N CB -1.095 36.798 38.487 -0.990 0.000 1.390 60 N HN 0.684 nan 8.380 nan 0.000 0.417 61 L N 0.529 121.814 121.223 0.104 0.000 2.640 61 L HA 0.312 4.652 4.340 0.000 0.000 0.230 61 L C -0.079 176.939 176.870 0.247 0.000 1.123 61 L CA 0.153 55.118 54.840 0.209 0.000 0.900 61 L CB 0.001 42.170 42.059 0.183 0.000 1.146 61 L HN 0.275 nan 8.230 nan 0.000 0.484 62 E N 1.337 121.695 120.200 0.262 0.000 2.166 62 E HA 0.161 4.511 4.350 0.000 0.000 0.275 62 E C -0.510 176.304 176.600 0.357 0.000 0.941 62 E CA -0.343 56.225 56.400 0.279 0.000 0.784 62 E CB 1.653 31.474 29.700 0.203 0.000 1.115 62 E HN 0.061 nan 8.360 nan 0.000 0.399 63 E N 2.881 123.251 120.200 0.283 0.000 2.152 63 E HA 0.020 4.370 4.350 0.000 0.000 0.285 63 E C 0.162 176.746 176.600 -0.027 0.000 1.043 63 E CA -0.053 56.294 56.400 -0.087 0.000 0.839 63 E CB 0.367 29.966 29.700 -0.168 0.000 1.069 63 E HN 0.529 nan 8.360 nan 0.000 0.399 64 N N 4.393 123.083 118.700 -0.017 0.000 2.294 64 N HA 0.135 4.875 4.740 0.000 0.000 0.186 64 N C -0.396 175.121 175.510 0.011 0.000 1.107 64 N CA -0.235 52.830 53.050 0.025 0.000 0.884 64 N CB 0.544 39.067 38.487 0.060 0.000 1.030 64 N HN 0.360 nan 8.380 nan 0.000 0.482 65 L N -0.287 120.956 121.223 0.032 0.000 2.622 65 L HA 0.592 4.932 4.340 0.000 0.000 0.258 65 L C -1.870 175.128 176.870 0.213 0.000 0.996 65 L CA -0.730 54.172 54.840 0.103 0.000 0.858 65 L CB 1.688 43.779 42.059 0.054 0.000 1.449 65 L HN 0.365 nan 8.230 nan 0.000 0.411 66 R N 2.030 122.681 120.500 0.252 0.000 2.692 66 R HA 0.623 4.963 4.340 0.000 0.000 0.269 66 R C -2.089 174.325 176.300 0.190 0.000 1.030 66 R CA -0.785 55.463 56.100 0.245 0.000 0.882 66 R CB 1.373 31.719 30.300 0.076 0.000 1.250 66 R HN 0.505 nan 8.270 nan 0.000 0.465 67 F N 1.950 121.858 119.950 -0.071 0.000 2.496 67 F HA 0.362 4.889 4.527 0.000 0.000 0.341 67 F C -1.206 174.468 175.800 -0.209 0.000 1.134 67 F CA -0.763 57.023 58.000 -0.358 0.000 0.968 67 F CB 1.672 40.209 39.000 -0.771 0.000 1.205 67 F HN 0.609 nan 8.300 nan 0.000 0.436 68 D N 3.433 123.445 120.400 -0.646 0.000 2.329 68 D HA 0.129 4.769 4.640 0.000 0.000 0.232 68 D C 1.071 177.005 176.300 -0.609 0.000 1.088 68 D CA 0.165 53.914 54.000 -0.418 0.000 0.835 68 D CB 1.910 42.542 40.800 -0.281 0.000 1.078 68 D HN 0.615 nan 8.370 nan 0.000 0.495 69 S N 2.854 118.368 115.700 -0.309 0.000 2.400 69 S HA -0.202 4.268 4.470 0.000 0.000 0.232 69 S C 1.040 175.524 174.600 -0.192 0.000 1.025 69 S CA 0.881 58.970 58.200 -0.185 0.000 0.993 69 S CB 0.023 63.243 63.200 0.033 0.000 0.808 69 S HN 0.431 nan 8.310 nan 0.000 0.478 70 D N 0.715 121.011 120.400 -0.173 0.000 2.371 70 D HA 0.099 4.739 4.640 0.000 0.000 0.221 70 D C 1.604 177.806 176.300 -0.163 0.000 0.986 70 D CA 0.391 54.309 54.000 -0.136 0.000 0.899 70 D CB 0.163 40.895 40.800 -0.115 0.000 0.902 70 D HN 0.424 nan 8.370 nan 0.000 0.530 71 V N -1.014 118.750 119.914 -0.249 0.000 3.212 71 V HA 0.240 4.360 4.120 0.000 0.000 0.244 71 V C 1.868 177.815 176.094 -0.245 0.000 1.151 71 V CA 0.923 63.081 62.300 -0.236 0.000 1.119 71 V CB 0.559 32.221 31.823 -0.267 0.000 0.838 71 V HN 0.294 nan 8.190 nan 0.000 0.470 72 G N 1.359 109.937 108.800 -0.371 0.000 2.195 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 72 G C 0.129 174.902 174.900 -0.212 0.000 0.984 72 G CA 0.472 45.429 45.100 -0.238 0.000 0.633 72 G HN 0.750 nan 8.290 nan 0.000 0.525 73 E N -0.962 118.991 120.200 -0.411 0.000 2.423 73 E HA 0.644 4.994 4.350 0.000 0.000 0.280 73 E C -0.777 175.712 176.600 -0.186 0.000 1.030 73 E CA -1.407 54.935 56.400 -0.098 0.000 0.812 73 E CB 0.486 30.246 29.700 0.100 0.000 1.313 73 E HN 0.080 nan 8.360 nan 0.000 0.456 74 F N 0.889 120.977 119.950 0.230 0.000 2.506 74 F HA 0.326 4.853 4.527 0.000 0.000 0.351 74 F C 0.863 176.712 175.800 0.082 0.000 1.136 74 F CA 0.145 58.289 58.000 0.239 0.000 1.298 74 F CB 0.607 39.824 39.000 0.362 0.000 1.145 74 F HN 0.164 nan 8.300 nan 0.000 0.593 75 R N 1.732 122.355 120.500 0.206 0.000 2.515 75 R HA 0.515 4.855 4.340 0.000 0.000 0.291 75 R C -0.820 175.534 176.300 0.089 0.000 1.046 75 R CA -0.960 55.198 56.100 0.097 0.000 0.914 75 R CB 1.758 32.067 30.300 0.015 0.000 1.191 75 R HN 0.733 nan 8.270 nan 0.000 0.435 76 A N 2.266 125.119 122.820 0.055 0.000 2.498 76 A HA 0.188 4.508 4.320 0.000 0.000 0.239 76 A C 1.080 178.674 177.584 0.017 0.000 1.068 76 A CA -0.127 51.923 52.037 0.021 0.000 0.766 76 A CB 0.493 19.486 19.000 -0.011 0.000 1.003 76 A HN 0.521 nan 8.150 nan 0.000 0.497 77 V N 1.574 121.495 119.914 0.013 0.000 2.922 77 V HA 0.104 4.224 4.120 0.000 0.000 0.242 77 V C 1.269 177.370 176.094 0.012 0.000 1.094 77 V CA 1.861 64.167 62.300 0.011 0.000 1.106 77 V CB -0.309 31.516 31.823 0.003 0.000 0.799 77 V HN 1.134 nan 8.190 nan 0.000 0.474 78 T N -4.543 110.017 114.554 0.009 0.000 2.841 78 T HA 0.356 4.706 4.350 0.000 0.000 0.296 78 T C 0.617 175.313 174.700 -0.007 0.000 1.166 78 T CA -0.486 61.620 62.100 0.011 0.000 1.007 78 T CB 2.237 71.123 68.868 0.030 0.000 1.253 78 T HN -0.087 nan 8.240 nan 0.000 0.511 79 E N -0.141 120.054 120.200 -0.009 0.000 2.086 79 E HA -0.134 4.216 4.350 0.000 0.000 0.200 79 E C 1.835 178.407 176.600 -0.047 0.000 1.012 79 E CA 1.156 57.540 56.400 -0.026 0.000 0.812 79 E CB -0.326 29.362 29.700 -0.020 0.000 0.743 79 E HN 0.585 nan 8.360 nan 0.000 0.453 80 L N 0.088 121.289 121.223 -0.038 0.000 2.447 80 L HA -0.094 4.246 4.340 0.000 0.000 0.225 80 L C 1.796 178.604 176.870 -0.103 0.000 1.148 80 L CA 1.846 56.645 54.840 -0.068 0.000 0.808 80 L CB -0.408 41.629 42.059 -0.037 0.000 0.928 80 L HN 0.108 nan 8.230 nan 0.000 0.448 81 G N -2.117 106.631 108.800 -0.086 0.000 3.159 81 G HA2 -0.001 3.959 3.960 0.000 0.000 0.232 81 G HA3 -0.001 3.959 3.960 0.000 0.000 0.232 81 G C 1.564 176.370 174.900 -0.157 0.000 1.116 81 G CA 0.105 45.128 45.100 -0.129 0.000 0.767 81 G HN 0.290 nan 8.290 nan 0.000 0.547 82 R N 0.984 121.409 120.500 -0.124 0.000 2.070 82 R HA -0.042 4.298 4.340 0.000 0.000 0.233 82 R C -0.363 175.831 176.300 -0.177 0.000 1.137 82 R CA 1.472 57.502 56.100 -0.118 0.000 0.945 82 R CB -0.707 29.543 30.300 -0.083 0.000 0.845 82 R HN 0.193 nan 8.270 nan 0.000 0.430 83 P HA -0.182 nan 4.420 nan 0.000 0.216 83 P C 0.293 177.363 177.300 -0.385 0.000 1.154 83 P CA 1.689 64.642 63.100 -0.246 0.000 0.865 83 P CB -0.102 31.458 31.700 -0.233 0.000 0.789 84 D N -1.032 119.041 120.400 -0.545 0.000 2.149 84 D HA -0.075 4.565 4.640 0.000 0.000 0.201 84 D C 1.993 177.781 176.300 -0.852 0.000 0.972 84 D CA 1.398 54.783 54.000 -1.026 0.000 0.835 84 D CB -0.681 39.303 40.800 -1.360 0.000 0.966 84 D HN 0.098 nan 8.370 nan 0.000 0.476 85 A N 1.528 124.100 122.820 -0.413 0.000 1.877 85 A HA -0.207 4.113 4.320 0.000 0.000 0.216 85 A C 2.102 179.634 177.584 -0.087 0.000 1.186 85 A CA 1.386 53.350 52.037 -0.121 0.000 0.620 85 A CB -0.528 18.475 19.000 0.006 0.000 0.822 85 A HN 0.171 nan 8.150 nan 0.000 0.443 86 E N -0.463 119.660 120.200 -0.127 0.000 2.038 86 E HA -0.261 4.089 4.350 0.000 0.000 0.195 86 E C 2.059 178.608 176.600 -0.084 0.000 1.000 86 E CA 1.460 57.812 56.400 -0.080 0.000 0.803 86 E CB -0.305 29.340 29.700 -0.092 0.000 0.750 86 E HN 0.717 nan 8.360 nan 0.000 0.448 87 N N 0.188 118.774 118.700 -0.190 0.000 2.039 87 N HA -0.183 4.557 4.740 0.000 0.000 0.193 87 N C 1.554 177.062 175.510 -0.003 0.000 1.044 87 N CA 1.576 54.530 53.050 -0.159 0.000 0.847 87 N CB -0.120 38.180 38.487 -0.311 0.000 1.030 87 N HN 0.174 nan 8.380 nan 0.000 0.422 88 W N 0.998 122.222 121.300 -0.127 0.000 2.388 88 W HA 0.072 4.732 4.660 0.000 0.000 0.294 88 W C 1.840 178.410 176.519 0.085 0.000 1.212 88 W CA 0.359 57.665 57.345 -0.065 0.000 1.271 88 W CB -1.381 27.873 29.460 -0.343 0.000 1.126 88 W HN 0.201 nan 8.180 nan 0.000 0.535 89 N N 0.228 119.097 118.700 0.283 0.000 2.364 89 N HA -0.131 4.609 4.740 0.000 0.000 0.183 89 N C 1.586 177.213 175.510 0.195 0.000 1.022 89 N CA 1.654 54.871 53.050 0.278 0.000 0.883 89 N CB -0.604 38.017 38.487 0.223 0.000 0.965 89 N HN 0.104 nan 8.380 nan 0.000 0.438 90 S N -0.484 115.307 115.700 0.152 0.000 2.710 90 S HA 0.136 4.606 4.470 0.000 0.000 0.224 90 S C 0.262 174.936 174.600 0.124 0.000 0.948 90 S CA -0.321 57.945 58.200 0.110 0.000 0.949 90 S CB -0.070 63.170 63.200 0.066 0.000 0.778 90 S HN 0.151 nan 8.310 nan 0.000 0.498 91 Q N 1.825 121.734 119.800 0.181 0.000 2.798 91 Q HA 0.277 4.617 4.340 0.000 0.000 0.250 91 Q C -2.008 174.106 176.000 0.189 0.000 1.006 91 Q CA -2.271 53.640 55.803 0.180 0.000 0.759 91 Q CB 1.707 30.577 28.738 0.220 0.000 1.201 91 Q HN 0.265 nan 8.270 nan 0.000 0.486 92 P HA -0.267 nan 4.420 nan 0.000 0.217 92 P C 0.697 178.057 177.300 0.102 0.000 1.151 92 P CA 1.429 64.592 63.100 0.105 0.000 0.849 92 P CB 0.531 32.276 31.700 0.076 0.000 0.787 93 E N -0.810 119.456 120.200 0.110 0.000 2.058 93 E HA -0.175 4.175 4.350 0.000 0.000 0.194 93 E C 1.966 178.653 176.600 0.145 0.000 0.997 93 E CA 0.955 57.417 56.400 0.104 0.000 0.801 93 E CB -1.073 28.683 29.700 0.094 0.000 0.746 93 E HN 0.297 nan 8.360 nan 0.000 0.450 94 F N 1.303 121.259 119.950 0.010 0.000 2.146 94 F HA -0.066 4.461 4.527 0.000 0.000 0.298 94 F C 2.189 177.997 175.800 0.015 0.000 1.096 94 F CA 0.853 58.841 58.000 -0.020 0.000 1.275 94 F CB -0.436 38.531 39.000 -0.057 0.000 1.008 94 F HN -0.085 nan 8.300 nan 0.000 0.480 95 L N 0.127 121.308 121.223 -0.069 0.000 2.042 95 L HA -0.232 4.108 4.340 0.000 0.000 0.210 95 L C 2.530 179.346 176.870 -0.090 0.000 1.076 95 L CA 1.964 56.747 54.840 -0.095 0.000 0.749 95 L CB -0.745 41.379 42.059 0.108 0.000 0.893 95 L HN 0.242 nan 8.230 nan 0.000 0.432 96 E N -0.132 120.051 120.200 -0.028 0.000 2.110 96 E HA -0.307 4.043 4.350 0.000 0.000 0.193 96 E C 2.190 178.755 176.600 -0.059 0.000 0.988 96 E CA 1.296 57.687 56.400 -0.016 0.000 0.804 96 E CB 0.021 29.729 29.700 0.012 0.000 0.745 96 E HN 0.442 nan 8.360 nan 0.000 0.458 97 Q N 0.115 119.859 119.800 -0.094 0.000 2.084 97 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 97 Q C 2.049 177.931 176.000 -0.196 0.000 0.978 97 Q CA 1.158 56.899 55.803 -0.103 0.000 0.844 97 Q CB 0.143 28.862 28.738 -0.032 0.000 0.898 97 Q HN 0.038 nan 8.270 nan 0.000 0.426 98 K N 0.507 120.672 120.400 -0.392 0.000 2.001 98 K HA -0.112 4.208 4.320 0.000 0.000 0.208 98 K C 2.126 178.559 176.600 -0.278 0.000 1.048 98 K CA 1.281 57.247 56.287 -0.536 0.000 0.932 98 K CB -0.189 31.623 32.500 -1.147 0.000 0.715 98 K HN 0.242 nan 8.250 nan 0.000 0.437 99 R N 0.331 120.773 120.500 -0.096 0.000 2.139 99 R HA -0.126 4.214 4.340 0.000 0.000 0.243 99 R C 2.188 178.497 176.300 0.016 0.000 1.145 99 R CA 1.413 57.555 56.100 0.071 0.000 0.976 99 R CB -0.342 30.009 30.300 0.085 0.000 0.866 99 R HN 0.176 nan 8.270 nan 0.000 0.449 100 A N 1.046 123.851 122.820 -0.025 0.000 2.067 100 A HA -0.104 4.216 4.320 0.000 0.000 0.217 100 A C 1.663 179.239 177.584 -0.013 0.000 1.156 100 A CA 0.780 52.809 52.037 -0.014 0.000 0.683 100 A CB -0.151 18.837 19.000 -0.020 0.000 0.808 100 A HN 0.297 nan 8.150 nan 0.000 0.455 101 E N -0.101 120.075 120.200 -0.039 0.000 2.267 101 E HA -0.130 4.220 4.350 0.000 0.000 0.197 101 E C 1.692 178.302 176.600 0.016 0.000 0.998 101 E CA 1.037 57.422 56.400 -0.025 0.000 0.830 101 E CB -0.274 29.386 29.700 -0.066 0.000 0.751 101 E HN 0.423 nan 8.360 nan 0.000 0.491 102 V N 1.867 121.795 119.914 0.023 0.000 2.469 102 V HA -0.247 3.873 4.120 0.000 0.000 0.251 102 V C 1.530 177.655 176.094 0.052 0.000 1.064 102 V CA 1.887 64.206 62.300 0.032 0.000 1.066 102 V CB -0.246 31.595 31.823 0.029 0.000 0.667 102 V HN 0.249 nan 8.190 nan 0.000 0.461 103 D N -0.937 119.494 120.400 0.051 0.000 2.525 103 D HA -0.035 4.605 4.640 0.000 0.000 0.248 103 D C 2.319 178.672 176.300 0.088 0.000 1.000 103 D CA 1.519 55.562 54.000 0.072 0.000 0.923 103 D CB -0.249 40.582 40.800 0.052 0.000 1.101 103 D HN 0.580 nan 8.370 nan 0.000 0.493 104 T N -0.802 113.778 114.554 0.044 0.000 2.915 104 T HA -0.039 4.311 4.350 0.000 0.000 0.269 104 T C 1.967 176.681 174.700 0.023 0.000 1.071 104 T CA 1.007 63.109 62.100 0.005 0.000 1.132 104 T CB -0.194 68.652 68.868 -0.037 0.000 0.878 104 T HN -0.056 nan 8.240 nan 0.000 0.479 105 V N -0.179 119.781 119.914 0.075 0.000 2.939 105 V HA 0.089 4.209 4.120 0.000 0.000 0.228 105 V C 2.965 179.173 176.094 0.190 0.000 1.162 105 V CA 0.331 62.702 62.300 0.117 0.000 1.222 105 V CB -0.744 31.125 31.823 0.077 0.000 1.053 105 V HN 0.503 nan 8.190 nan 0.000 0.504 106 c N 0.931 119.633 118.600 0.170 0.000 2.382 106 c HA -0.203 4.367 4.570 0.000 0.000 0.281 106 c C 2.921 177.245 174.090 0.390 0.000 1.191 106 c CA 1.542 58.026 56.329 0.258 0.000 1.772 106 c CB -1.222 41.341 42.510 0.088 0.000 2.013 106 c HN 0.479 nan 8.230 nan 0.000 0.437 107 R N -0.444 120.232 120.500 0.293 0.000 2.105 107 R HA -0.172 4.168 4.340 0.000 0.000 0.239 107 R C 2.109 178.520 176.300 0.184 0.000 1.135 107 R CA 1.991 58.250 56.100 0.265 0.000 0.967 107 R CB -0.735 29.661 30.300 0.160 0.000 0.861 107 R HN 0.754 nan 8.270 nan 0.000 0.442 108 H N 1.199 120.320 119.070 0.085 0.000 2.319 108 H HA -0.079 4.477 4.556 0.000 0.000 0.299 108 H C 1.702 177.000 175.328 -0.051 0.000 1.092 108 H CA 2.030 58.090 56.048 0.021 0.000 1.302 108 H CB -0.037 29.730 29.762 0.008 0.000 1.373 108 H HN 0.103 nan 8.280 nan 0.000 0.497 109 N N -0.557 118.067 118.700 -0.126 0.000 2.270 109 N HA -0.163 4.577 4.740 0.000 0.000 0.181 109 N C 1.696 176.869 175.510 -0.561 0.000 1.016 109 N CA 1.113 53.888 53.050 -0.458 0.000 0.870 109 N CB -0.639 37.688 38.487 -0.267 0.000 0.979 109 N HN 0.486 nan 8.380 nan 0.000 0.431 110 Y N 1.798 121.933 120.300 -0.275 0.000 2.181 110 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 110 Y C 2.264 178.004 175.900 -0.266 0.000 1.146 110 Y CA 1.521 59.436 58.100 -0.308 0.000 1.164 110 Y CB 0.076 38.270 38.460 -0.442 0.000 0.982 110 Y HN -0.058 nan 8.280 nan 0.000 0.515 111 E N 0.508 120.709 120.200 0.002 0.000 2.118 111 E HA -0.216 4.134 4.350 0.000 0.000 0.195 111 E C 2.010 178.528 176.600 -0.138 0.000 0.992 111 E CA 1.847 58.225 56.400 -0.036 0.000 0.804 111 E CB -0.394 29.261 29.700 -0.076 0.000 0.741 111 E HN 0.623 nan 8.360 nan 0.000 0.458 112 I N -0.500 119.896 120.570 -0.291 0.000 2.163 112 I HA -0.225 3.945 4.170 0.000 0.000 0.240 112 I C 1.553 177.682 176.117 0.020 0.000 1.081 112 I CA 0.737 61.919 61.300 -0.197 0.000 1.353 112 I CB -0.210 37.569 38.000 -0.368 0.000 1.054 112 I HN 0.081 nan 8.210 nan 0.000 0.407 113 F N 0.684 120.536 119.950 -0.163 0.000 2.365 113 F HA -0.166 4.361 4.527 0.000 0.000 0.300 113 F C 2.094 177.589 175.800 -0.508 0.000 1.090 113 F CA 0.877 58.608 58.000 -0.450 0.000 1.408 113 F CB -1.245 37.453 39.000 -0.504 0.000 1.060 113 F HN 0.151 nan 8.300 nan 0.000 0.534 114 D N -0.089 120.145 120.400 -0.277 0.000 2.351 114 D HA -0.138 4.502 4.640 0.000 0.000 0.216 114 D C 1.562 177.822 176.300 -0.066 0.000 0.968 114 D CA 0.821 54.673 54.000 -0.246 0.000 0.899 114 D CB -0.214 40.500 40.800 -0.143 0.000 0.907 114 D HN 0.041 nan 8.370 nan 0.000 0.514 115 N N -0.863 117.862 118.700 0.042 0.000 2.422 115 N HA 0.030 4.770 4.740 0.000 0.000 0.181 115 N C 0.557 176.218 175.510 0.251 0.000 1.080 115 N CA 0.483 53.619 53.050 0.144 0.000 0.893 115 N CB 0.345 38.937 38.487 0.175 0.000 0.973 115 N HN 0.474 nan 8.380 nan 0.000 0.456 116 F N -3.224 116.695 119.950 -0.051 0.000 2.801 116 F HA 0.365 4.892 4.527 0.000 0.000 0.381 116 F C 1.101 176.826 175.800 -0.125 0.000 0.861 116 F CA -0.348 57.602 58.000 -0.084 0.000 1.039 116 F CB -0.075 38.864 39.000 -0.102 0.000 1.041 116 F HN -0.227 nan 8.300 nan 0.000 0.596 117 L N 0.443 121.188 121.223 -0.797 0.000 2.200 117 L HA 0.112 4.452 4.340 0.000 0.000 0.200 117 L C 2.332 179.083 176.870 -0.197 0.000 1.072 117 L CA 0.795 55.276 54.840 -0.599 0.000 0.787 117 L CB -0.505 41.095 42.059 -0.765 0.000 0.957 117 L HN 0.040 nan 8.230 nan 0.000 0.459 118 V N 0.917 120.703 119.914 -0.213 0.000 2.287 118 V HA -0.159 3.961 4.120 0.000 0.000 0.248 118 V C -0.258 175.843 176.094 0.012 0.000 1.053 118 V CA 2.014 64.258 62.300 -0.093 0.000 1.027 118 V CB -1.745 29.978 31.823 -0.166 0.000 0.646 118 V HN 0.429 nan 8.190 nan 0.000 0.447 119 P HA -0.014 nan 4.420 nan 0.000 0.249 119 P C 0.572 177.922 177.300 0.083 0.000 1.229 119 P CA 0.076 63.203 63.100 0.045 0.000 0.788 119 P CB -0.117 31.601 31.700 0.031 0.000 1.072 120 R N 1.828 122.384 120.500 0.093 0.000 2.502 120 R HA 0.067 4.407 4.340 0.000 0.000 0.292 120 R C -0.290 176.178 176.300 0.280 0.000 0.998 120 R CA 0.282 56.446 56.100 0.106 0.000 1.056 120 R CB 0.249 30.518 30.300 -0.052 0.000 0.939 120 R HN -0.038 nan 8.270 nan 0.000 0.411 121 R N 3.592 124.228 120.500 0.227 0.000 2.574 121 R HA 0.392 4.732 4.340 0.000 0.000 0.288 121 R C -1.510 174.951 176.300 0.269 0.000 1.004 121 R CA -0.880 55.398 56.100 0.296 0.000 0.895 121 R CB 2.206 32.626 30.300 0.200 0.000 1.191 121 R HN 0.339 nan 8.270 nan 0.000 0.444 122 V N 2.433 122.564 119.914 0.361 0.000 2.524 122 V HA 0.262 4.382 4.120 0.000 0.000 0.297 122 V C 0.045 176.283 176.094 0.241 0.000 1.035 122 V CA -0.933 61.523 62.300 0.259 0.000 0.867 122 V CB 2.113 34.088 31.823 0.254 0.000 1.004 122 V HN 0.612 nan 8.190 nan 0.000 0.426 123 E N 6.574 126.867 120.200 0.156 0.000 2.384 123 E HA 0.207 4.557 4.350 0.000 0.000 0.266 123 E C -2.215 174.418 176.600 0.056 0.000 1.012 123 E CA -1.283 55.168 56.400 0.085 0.000 0.901 123 E CB 0.891 30.635 29.700 0.072 0.000 0.967 123 E HN 0.471 nan 8.360 nan 0.000 0.435 124 P HA 0.027 nan 4.420 nan 0.000 0.274 124 P C -0.737 176.579 177.300 0.027 0.000 1.237 124 P CA -0.339 62.775 63.100 0.023 0.000 0.793 124 P CB 0.821 32.411 31.700 -0.184 0.000 0.977 125 T N 1.182 115.777 114.554 0.067 0.000 2.749 125 T HA 0.355 4.705 4.350 0.000 0.000 0.287 125 T C -0.105 174.620 174.700 0.042 0.000 0.970 125 T CA -0.353 61.778 62.100 0.052 0.000 0.980 125 T CB 0.530 69.439 68.868 0.069 0.000 0.924 125 T HN 0.099 nan 8.240 nan 0.000 0.456 126 V N 4.480 124.405 119.914 0.018 0.000 2.417 126 V HA 0.745 4.865 4.120 0.000 0.000 0.291 126 V C 0.312 176.426 176.094 0.033 0.000 1.024 126 V CA -0.849 61.452 62.300 0.001 0.000 0.861 126 V CB 1.458 33.252 31.823 -0.047 0.000 0.985 126 V HN 1.089 nan 8.190 nan 0.000 0.436 127 T N 1.465 116.054 114.554 0.059 0.000 2.909 127 T HA 0.822 5.172 4.350 0.000 0.000 0.299 127 T C -0.958 173.812 174.700 0.117 0.000 1.073 127 T CA -0.728 61.438 62.100 0.112 0.000 0.999 127 T CB 1.919 70.885 68.868 0.163 0.000 1.098 127 T HN 0.291 nan 8.240 nan 0.000 0.477 128 V N 2.712 122.719 119.914 0.156 0.000 2.815 128 V HA 0.892 5.012 4.120 0.000 0.000 0.314 128 V C -1.273 174.946 176.094 0.208 0.000 1.064 128 V CA -0.866 61.503 62.300 0.114 0.000 0.952 128 V CB 1.471 33.400 31.823 0.176 0.000 1.020 128 V HN 1.130 nan 8.190 nan 0.000 0.439 129 Y N 2.602 122.898 120.300 -0.007 0.000 2.573 129 Y HA 0.763 5.313 4.550 0.000 0.000 0.328 129 Y C -3.463 172.306 175.900 -0.218 0.000 1.170 129 Y CA -2.681 55.384 58.100 -0.057 0.000 1.078 129 Y CB 1.149 39.620 38.460 0.018 0.000 1.341 129 Y HN 0.416 nan 8.280 nan 0.000 0.459 130 P HA 0.708 nan 4.420 nan 0.000 0.281 130 P C -0.746 176.576 177.300 0.038 0.000 1.264 130 P CA -0.092 62.882 63.100 -0.211 0.000 0.824 130 P CB 1.922 33.472 31.700 -0.249 0.000 1.092 131 T N -4.095 110.432 114.554 -0.045 0.000 2.665 131 T HA 0.705 5.055 4.350 0.000 0.000 0.303 131 T C 0.484 175.165 174.700 -0.032 0.000 1.334 131 T CA -0.350 61.759 62.100 0.015 0.000 1.011 131 T CB 0.631 69.539 68.868 0.066 0.000 1.573 131 T HN 0.260 nan 8.240 nan 0.000 0.492 132 K N -0.691 119.701 120.400 -0.012 0.000 2.218 132 K HA 0.717 5.037 4.320 0.000 0.000 0.214 132 K C 2.148 178.730 176.600 -0.030 0.000 1.033 132 K CA 2.311 58.584 56.287 -0.023 0.000 0.949 132 K CB -1.709 nan 32.500 nan 0.000 0.993 132 K HN 2.165 nan 8.250 nan 0.000 0.464 133 T N -1.927 112.617 114.554 -0.017 0.000 12.892 133 T HA -0.251 4.099 4.350 0.000 0.000 0.418 133 T C 2.004 176.692 174.700 -0.020 0.000 1.450 133 T CA 4.073 66.161 62.100 -0.020 0.000 2.382 133 T CB -2.201 nan 68.868 nan 0.000 2.816 133 T HN 1.612 nan 8.240 nan 0.000 0.702 134 Q N 1.635 121.419 119.800 -0.027 0.000 2.930 134 Q HA 0.731 5.071 4.340 0.000 0.000 0.329 134 Q C 0.924 176.914 176.000 -0.015 0.000 1.142 134 Q CA 1.809 57.599 55.803 -0.023 0.000 0.462 134 Q CB -1.433 nan 28.738 nan 0.000 5.313 134 Q HN 1.340 nan 8.270 nan 0.000 0.331 135 P HA 0.611 nan 4.420 nan 0.000 0.209 135 P C 0.506 177.802 177.300 -0.006 0.000 1.203 135 P CA 4.067 67.161 63.100 -0.009 0.000 0.916 135 P CB -0.513 nan 31.700 nan 0.000 0.763 136 L N -6.227 114.993 121.223 -0.006 0.000 3.167 136 L HA 0.653 4.993 4.340 0.000 0.000 0.292 136 L C 0.161 177.032 176.870 0.002 0.000 0.899 136 L CA 0.369 55.208 54.840 -0.001 0.000 1.068 136 L CB -0.389 nan 42.059 nan 0.000 1.653 136 L HN 1.499 nan 8.230 nan 0.000 0.373 137 E N -0.996 119.209 120.200 0.008 0.000 7.230 137 E HA 0.592 4.942 4.350 0.000 0.000 0.212 137 E C 0.628 177.239 176.600 0.017 0.000 0.998 137 E CA 2.780 59.188 56.400 0.013 0.000 1.594 137 E CB -2.545 nan 29.700 nan 0.000 0.917 137 E HN 3.880 nan 8.360 nan 0.000 0.275 138 H N -2.353 116.734 119.070 0.029 0.000 4.666 138 H HA 0.576 5.133 4.556 0.000 0.000 0.069 138 H C 0.859 176.215 175.328 0.047 0.000 0.626 138 H CA 3.088 59.161 56.048 0.041 0.000 0.901 138 H CB -2.141 nan 29.762 nan 0.000 0.408 138 H HN 3.492 nan 8.280 nan 0.000 0.815 139 H N 0.041 119.119 119.070 0.013 0.000 3.035 139 H HA 0.572 5.128 4.556 0.000 0.000 0.333 139 H C 0.092 175.380 175.328 -0.068 0.000 1.354 139 H CA 1.088 57.123 56.048 -0.021 0.000 1.939 139 H CB -1.341 nan 29.762 nan 0.000 2.249 139 H HN 1.935 nan 8.280 nan 0.000 0.494 140 N N 1.107 119.741 118.700 -0.110 0.000 2.113 140 N HA 0.236 4.976 4.740 0.000 0.000 0.223 140 N C -0.186 175.197 175.510 -0.212 0.000 1.310 140 N CA 0.442 53.410 53.050 -0.137 0.000 0.896 140 N CB 1.070 39.503 38.487 -0.090 0.000 1.097 140 N HN 0.659 nan 8.380 nan 0.000 0.507 141 L N 1.447 122.524 121.223 -0.245 0.000 2.376 141 L HA 0.461 4.801 4.340 0.000 0.000 0.275 141 L C -1.433 175.176 176.870 -0.436 0.000 0.987 141 L CA -0.953 53.703 54.840 -0.306 0.000 0.828 141 L CB 2.403 44.341 42.059 -0.203 0.000 1.249 141 L HN -0.054 nan 8.230 nan 0.000 0.409 142 L N 4.889 125.747 121.223 -0.610 0.000 2.280 142 L HA 0.502 4.842 4.340 0.000 0.000 0.287 142 L C -0.423 176.143 176.870 -0.506 0.000 1.023 142 L CA -0.268 54.114 54.840 -0.763 0.000 0.819 142 L CB 1.746 43.090 42.059 -1.192 0.000 1.212 142 L HN 0.182 nan 8.230 nan 0.000 0.420 143 V N 4.027 123.672 119.914 -0.448 0.000 2.394 143 V HA 0.311 4.431 4.120 0.000 0.000 0.282 143 V C -0.145 175.833 176.094 -0.193 0.000 1.031 143 V CA -0.670 61.401 62.300 -0.381 0.000 0.881 143 V CB 1.517 32.808 31.823 -0.887 0.000 0.982 143 V HN 0.871 nan 8.190 nan 0.000 0.451 144 c N 5.092 123.740 118.600 0.080 0.000 2.251 144 c HA 0.587 5.157 4.570 0.000 0.000 0.323 144 c C 0.745 174.795 174.090 -0.066 0.000 1.241 144 c CA -0.314 55.984 56.329 -0.051 0.000 1.601 144 c CB -0.061 42.287 42.510 -0.269 0.000 2.251 144 c HN 0.926 nan 8.230 nan 0.000 0.488 145 S N 4.739 120.418 115.700 -0.036 0.000 2.422 145 S HA 0.637 5.107 4.470 0.000 0.000 0.298 145 S C -0.631 174.001 174.600 0.054 0.000 1.118 145 S CA -0.389 57.844 58.200 0.056 0.000 1.083 145 S CB 0.447 63.754 63.200 0.179 0.000 0.971 145 S HN 0.697 nan 8.310 nan 0.000 0.478 146 V N 5.888 125.847 119.914 0.074 0.000 2.376 146 V HA 0.591 4.711 4.120 0.000 0.000 0.287 146 V C 0.047 176.312 176.094 0.285 0.000 1.015 146 V CA -0.556 61.794 62.300 0.084 0.000 0.834 146 V CB 0.970 32.752 31.823 -0.067 0.000 1.001 146 V HN 0.965 nan 8.190 nan 0.000 0.428 147 S N 1.918 117.780 115.700 0.270 0.000 2.704 147 S HA 0.702 5.172 4.470 0.000 0.000 0.296 147 S C -0.275 174.491 174.600 0.277 0.000 1.138 147 S CA -0.468 57.901 58.200 0.282 0.000 0.875 147 S CB 1.751 65.039 63.200 0.148 0.000 1.151 147 S HN 0.825 nan 8.310 nan 0.000 0.500 148 D N -0.270 120.209 120.400 0.131 0.000 2.697 148 D HA -0.152 4.488 4.640 0.000 0.000 0.238 148 D C -0.487 175.924 176.300 0.185 0.000 1.152 148 D CA 1.366 55.422 54.000 0.092 0.000 0.666 148 D CB -1.804 39.049 40.800 0.088 0.000 1.037 148 D HN 0.654 nan 8.370 nan 0.000 0.423 149 F N -1.222 118.799 119.950 0.119 0.000 2.611 149 F HA 0.819 5.346 4.527 0.000 0.000 0.324 149 F C -1.058 174.963 175.800 0.368 0.000 1.061 149 F CA -1.393 56.665 58.000 0.097 0.000 0.954 149 F CB 1.376 40.257 39.000 -0.197 0.000 1.301 149 F HN -0.065 nan 8.300 nan 0.000 0.482 150 Y N 1.688 122.307 120.300 0.531 0.000 2.465 150 Y HA 0.472 5.022 4.550 0.000 0.000 0.323 150 Y C -2.978 173.271 175.900 0.583 0.000 1.191 150 Y CA -2.017 56.420 58.100 0.562 0.000 1.082 150 Y CB 2.289 40.972 38.460 0.373 0.000 1.334 150 Y HN 0.530 nan 8.280 nan 0.000 0.449 151 P HA 0.199 nan 4.420 nan 0.000 0.297 151 P C 0.372 177.571 177.300 -0.167 0.000 1.303 151 P CA 0.523 63.192 63.100 -0.718 0.000 0.753 151 P CB 0.927 32.281 31.700 -0.576 0.000 1.281 152 G N -0.302 108.173 108.800 -0.541 0.000 2.484 152 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 152 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 152 G C 0.666 175.380 174.900 -0.310 0.000 1.130 152 G CA -0.027 44.540 45.100 -0.888 0.000 0.784 152 G HN 0.678 nan 8.290 nan 0.000 0.543 153 N N 0.460 119.036 118.700 -0.207 0.000 2.452 153 N HA 0.301 5.041 4.740 0.000 0.000 0.266 153 N C -0.881 174.575 175.510 -0.089 0.000 1.175 153 N CA 0.068 53.035 53.050 -0.138 0.000 0.945 153 N CB 2.066 40.473 38.487 -0.133 0.000 1.063 153 N HN 0.247 nan 8.380 nan 0.000 0.472 154 I N -0.230 120.291 120.570 -0.082 0.000 3.004 154 I HA 0.254 4.424 4.170 0.000 0.000 0.305 154 I C -1.496 174.554 176.117 -0.111 0.000 1.312 154 I CA -0.684 60.558 61.300 -0.098 0.000 0.992 154 I CB 2.424 40.266 38.000 -0.264 0.000 1.282 154 I HN 0.364 nan 8.210 nan 0.000 0.449 155 E N 4.533 124.667 120.200 -0.110 0.000 2.234 155 E HA 0.531 4.881 4.350 0.000 0.000 0.266 155 E C -1.516 175.013 176.600 -0.117 0.000 0.877 155 E CA -0.533 55.813 56.400 -0.090 0.000 0.758 155 E CB 2.690 32.357 29.700 -0.056 0.000 1.170 155 E HN 0.277 nan 8.360 nan 0.000 0.415 156 V N 3.796 123.639 119.914 -0.118 0.000 2.482 156 V HA 0.474 4.594 4.120 0.000 0.000 0.295 156 V C -0.111 175.888 176.094 -0.158 0.000 1.026 156 V CA -0.732 61.469 62.300 -0.166 0.000 0.856 156 V CB 1.559 33.275 31.823 -0.178 0.000 1.001 156 V HN 0.459 nan 8.190 nan 0.000 0.424 157 R N 2.702 123.096 120.500 -0.176 0.000 2.803 157 R HA 0.598 4.938 4.340 0.000 0.000 0.276 157 R C -1.639 174.510 176.300 -0.251 0.000 0.978 157 R CA -0.588 55.407 56.100 -0.175 0.000 0.939 157 R CB 2.556 32.788 30.300 -0.113 0.000 1.179 157 R HN 0.610 nan 8.270 nan 0.000 0.472 158 W N 1.528 122.683 121.300 -0.241 0.000 2.606 158 W HA 0.481 5.141 4.660 0.000 0.000 0.332 158 W C -0.860 175.465 176.519 -0.323 0.000 1.052 158 W CA -0.365 56.907 57.345 -0.121 0.000 1.223 158 W CB 1.292 30.706 29.460 -0.076 0.000 1.383 158 W HN 0.338 nan 8.180 nan 0.000 0.524 159 F N 2.072 122.292 119.950 0.450 0.000 2.565 159 F HA 0.481 5.008 4.527 0.000 0.000 0.313 159 F C -0.008 175.940 175.800 0.247 0.000 1.091 159 F CA -1.246 56.911 58.000 0.261 0.000 0.915 159 F CB 2.067 41.155 39.000 0.147 0.000 1.208 159 F HN 0.073 nan 8.300 nan 0.000 0.453 160 R N 2.789 123.456 120.500 0.280 0.000 2.320 160 R HA 0.304 4.644 4.340 0.000 0.000 0.319 160 R C -0.388 175.909 176.300 -0.005 0.000 0.969 160 R CA -0.303 55.788 56.100 -0.016 0.000 0.857 160 R CB 0.233 30.511 30.300 -0.036 0.000 1.160 160 R HN 0.803 nan 8.270 nan 0.000 0.491 161 N N 3.016 121.685 118.700 -0.052 0.000 2.710 161 N HA -0.232 4.508 4.740 0.000 0.000 0.249 161 N C 0.575 176.102 175.510 0.028 0.000 1.059 161 N CA 1.647 54.682 53.050 -0.024 0.000 0.720 161 N CB -0.856 37.599 38.487 -0.054 0.000 0.983 161 N HN 1.092 nan 8.380 nan 0.000 0.544 162 G N -1.489 107.360 108.800 0.082 0.000 2.213 162 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 162 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 162 G C -0.080 174.954 174.900 0.223 0.000 0.991 162 G CA 0.478 45.620 45.100 0.070 0.000 0.629 162 G HN 0.463 nan 8.290 nan 0.000 0.517 163 K N 1.102 121.661 120.400 0.265 0.000 2.235 163 K HA 0.434 4.754 4.320 0.000 0.000 0.266 163 K C -0.076 176.688 176.600 0.272 0.000 0.980 163 K CA -0.609 55.833 56.287 0.258 0.000 0.849 163 K CB 2.005 34.576 32.500 0.118 0.000 1.098 163 K HN 0.335 nan 8.250 nan 0.000 0.445 164 E N 3.479 123.771 120.200 0.153 0.000 2.415 164 E HA -0.072 4.278 4.350 0.000 0.000 0.260 164 E C -0.556 175.926 176.600 -0.197 0.000 1.016 164 E CA -0.039 56.100 56.400 -0.435 0.000 0.924 164 E CB 0.570 29.969 29.700 -0.501 0.000 0.961 164 E HN 0.287 nan 8.360 nan 0.000 0.459 165 E N 4.824 124.923 120.200 -0.168 0.000 2.166 165 E HA 0.014 4.364 4.350 0.000 0.000 0.279 165 E C 0.179 176.738 176.600 -0.068 0.000 1.095 165 E CA -0.088 56.279 56.400 -0.055 0.000 0.888 165 E CB 1.172 30.875 29.700 0.005 0.000 1.041 165 E HN 0.452 nan 8.360 nan 0.000 0.414 166 K N 0.950 121.318 120.400 -0.054 0.000 2.242 166 K HA 0.040 4.360 4.320 0.000 0.000 0.200 166 K C 1.083 177.665 176.600 -0.031 0.000 1.050 166 K CA 0.627 56.888 56.287 -0.044 0.000 0.981 166 K CB 0.232 32.710 32.500 -0.036 0.000 0.795 166 K HN 0.527 nan 8.250 nan 0.000 0.477 167 T N -3.053 111.483 114.554 -0.031 0.000 2.945 167 T HA 0.558 4.908 4.350 0.000 0.000 0.286 167 T C 0.931 175.602 174.700 -0.048 0.000 1.025 167 T CA -0.087 61.993 62.100 -0.032 0.000 1.039 167 T CB 1.985 70.837 68.868 -0.026 0.000 1.068 167 T HN 0.328 nan 8.240 nan 0.000 0.497 168 G N 0.673 109.441 108.800 -0.053 0.000 2.157 168 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 168 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 168 G C 0.001 174.842 174.900 -0.098 0.000 0.979 168 G CA -0.205 44.847 45.100 -0.080 0.000 0.650 168 G HN 0.762 nan 8.290 nan 0.000 0.529 169 I N 1.178 121.713 120.570 -0.060 0.000 2.365 169 I HA 0.526 4.696 4.170 0.000 0.000 0.291 169 I C 0.459 176.561 176.117 -0.025 0.000 1.004 169 I CA -0.674 60.606 61.300 -0.033 0.000 1.311 169 I CB 1.345 39.357 38.000 0.019 0.000 1.401 169 I HN -0.098 nan 8.210 nan 0.000 0.491 170 V N 5.097 124.998 119.914 -0.022 0.000 2.588 170 V HA 0.520 4.640 4.120 0.000 0.000 0.304 170 V C -0.090 176.008 176.094 0.006 0.000 1.042 170 V CA -0.523 61.767 62.300 -0.016 0.000 0.877 170 V CB 2.034 33.836 31.823 -0.036 0.000 0.996 170 V HN 0.857 nan 8.190 nan 0.000 0.425 171 S N 1.898 117.605 115.700 0.012 0.000 2.570 171 S HA 0.492 4.962 4.470 0.000 0.000 0.286 171 S C 0.862 175.475 174.600 0.023 0.000 1.099 171 S CA 0.231 58.445 58.200 0.024 0.000 0.913 171 S CB 2.200 65.416 63.200 0.027 0.000 1.085 171 S HN 0.999 nan 8.310 nan 0.000 0.480 172 T N 0.588 115.162 114.554 0.033 0.000 3.100 172 T HA 0.507 4.857 4.350 0.000 0.000 0.253 172 T C 1.251 175.974 174.700 0.039 0.000 1.118 172 T CA 0.561 62.682 62.100 0.035 0.000 1.058 172 T CB -0.902 67.993 68.868 0.045 0.000 0.953 172 T HN 1.874 nan 8.240 nan 0.000 0.515 173 G N 1.131 109.955 108.800 0.041 0.000 2.757 173 G HA2 -0.023 3.937 3.960 0.000 0.000 0.638 173 G HA3 -0.023 3.937 3.960 0.000 0.000 0.638 173 G C -0.836 174.103 174.900 0.064 0.000 1.344 173 G CA -0.529 44.596 45.100 0.041 0.000 0.855 173 G HN 0.688 nan 8.290 nan 0.000 0.537 174 L N 0.570 121.827 121.223 0.057 0.000 2.363 174 L HA 0.565 4.905 4.340 0.000 0.000 0.286 174 L C 0.560 177.509 176.870 0.132 0.000 1.106 174 L CA -0.291 54.594 54.840 0.076 0.000 0.859 174 L CB 0.722 42.767 42.059 -0.022 0.000 1.223 174 L HN 0.616 nan 8.230 nan 0.000 0.446 175 V N 6.405 126.412 119.914 0.156 0.000 2.368 175 V HA 0.337 4.457 4.120 0.000 0.000 0.266 175 V C 0.580 176.768 176.094 0.156 0.000 1.045 175 V CA -0.564 61.811 62.300 0.125 0.000 0.899 175 V CB 0.798 32.663 31.823 0.070 0.000 1.006 175 V HN 0.715 nan 8.190 nan 0.000 0.470 176 R N 4.316 124.869 120.500 0.089 0.000 2.265 176 R HA 0.234 4.574 4.340 0.000 0.000 0.314 176 R C 0.591 176.754 176.300 -0.228 0.000 1.053 176 R CA -0.406 55.578 56.100 -0.194 0.000 0.931 176 R CB 0.541 30.740 30.300 -0.169 0.000 1.024 176 R HN 0.673 nan 8.270 nan 0.000 0.457 177 N N 2.648 121.152 118.700 -0.326 0.000 2.422 177 N HA 0.053 4.793 4.740 0.000 0.000 0.181 177 N C 0.958 176.354 175.510 -0.189 0.000 1.080 177 N CA 0.958 53.886 53.050 -0.203 0.000 0.893 177 N CB 0.756 39.142 38.487 -0.169 0.000 0.973 177 N HN 0.922 nan 8.380 nan 0.000 0.456 178 G N 1.583 110.225 108.800 -0.263 0.000 2.217 178 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 178 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 178 G C 0.144 174.947 174.900 -0.161 0.000 0.990 178 G CA 0.556 45.528 45.100 -0.213 0.000 0.627 178 G HN 0.524 nan 8.290 nan 0.000 0.522 179 D N -1.612 118.714 120.400 -0.124 0.000 2.559 179 D HA 0.311 4.951 4.640 0.000 0.000 0.234 179 D C 0.652 177.047 176.300 0.158 0.000 1.226 179 D CA -0.838 53.181 54.000 0.031 0.000 0.830 179 D CB -0.745 40.059 40.800 0.007 0.000 1.028 179 D HN 0.701 nan 8.370 nan 0.000 0.492 180 W N 0.331 121.488 121.300 -0.238 0.000 3.653 180 W HA -0.211 4.449 4.660 0.000 0.000 0.339 180 W C -0.155 176.250 176.519 -0.191 0.000 1.296 180 W CA 0.761 57.946 57.345 -0.267 0.000 0.693 180 W CB -2.603 26.648 29.460 -0.349 0.000 2.388 180 W HN 0.319 nan 8.180 nan 0.000 1.300 181 T N -2.984 111.470 114.554 -0.168 0.000 2.900 181 T HA 0.833 5.183 4.350 0.000 0.000 0.303 181 T C -0.679 173.732 174.700 -0.483 0.000 1.142 181 T CA -0.905 61.110 62.100 -0.142 0.000 1.007 181 T CB 2.334 71.167 68.868 -0.060 0.000 1.156 181 T HN -0.030 nan 8.240 nan 0.000 0.490 182 F N 0.678 120.328 119.950 -0.500 0.000 2.598 182 F HA 0.747 5.274 4.527 0.000 0.000 0.327 182 F C 0.128 175.435 175.800 -0.822 0.000 1.057 182 F CA -0.803 56.750 58.000 -0.745 0.000 0.957 182 F CB 2.420 40.737 39.000 -1.138 0.000 1.278 182 F HN 0.917 nan 8.300 nan 0.000 0.484 183 Q N -0.224 119.475 119.800 -0.168 0.000 2.462 183 Q HA 0.775 5.115 4.340 0.000 0.000 0.285 183 Q C -1.578 174.545 176.000 0.205 0.000 1.035 183 Q CA -0.969 54.881 55.803 0.079 0.000 0.799 183 Q CB 2.746 31.521 28.738 0.062 0.000 1.452 183 Q HN 0.648 nan 8.270 nan 0.000 0.404 184 T N 0.427 115.139 114.554 0.264 0.000 2.827 184 T HA 0.509 4.859 4.350 0.000 0.000 0.328 184 T C -1.989 172.789 174.700 0.129 0.000 1.598 184 T CA -0.600 61.612 62.100 0.187 0.000 1.043 184 T CB 1.323 70.318 68.868 0.212 0.000 1.447 184 T HN 0.569 nan 8.240 nan 0.000 0.491 185 L N 2.876 124.151 121.223 0.086 0.000 2.362 185 L HA 0.815 5.155 4.340 0.000 0.000 0.275 185 L C -0.908 175.991 176.870 0.048 0.000 0.998 185 L CA -1.152 53.723 54.840 0.057 0.000 0.820 185 L CB 2.217 44.307 42.059 0.052 0.000 1.270 185 L HN 0.389 nan 8.230 nan 0.000 0.415 186 V N 4.115 124.062 119.914 0.055 0.000 2.409 186 V HA 0.463 4.583 4.120 0.000 0.000 0.290 186 V C -0.078 176.157 176.094 0.235 0.000 1.017 186 V CA -0.323 62.042 62.300 0.109 0.000 0.841 186 V CB 1.750 33.616 31.823 0.072 0.000 1.003 186 V HN 0.717 nan 8.190 nan 0.000 0.426 187 M N 5.647 125.321 119.600 0.123 0.000 2.404 187 M HA 0.637 5.117 4.480 0.000 0.000 0.338 187 M C -1.043 175.151 176.300 -0.176 0.000 1.150 187 M CA -0.791 54.506 55.300 -0.005 0.000 1.016 187 M CB 2.171 34.717 32.600 -0.090 0.000 1.672 187 M HN 0.444 nan 8.290 nan 0.000 0.448 188 L N 2.375 123.271 121.223 -0.546 0.000 2.313 188 L HA 0.428 4.769 4.340 0.000 0.000 0.283 188 L C -0.467 176.087 176.870 -0.525 0.000 1.013 188 L CA -0.108 54.316 54.840 -0.694 0.000 0.816 188 L CB 1.575 42.820 42.059 -1.358 0.000 1.236 188 L HN 0.756 nan 8.230 nan 0.000 0.419 189 E N 3.793 123.790 120.200 -0.338 0.000 2.152 189 E HA 0.529 4.879 4.350 0.000 0.000 0.285 189 E C -1.312 175.143 176.600 -0.242 0.000 1.043 189 E CA -0.160 56.088 56.400 -0.254 0.000 0.839 189 E CB 0.615 30.219 29.700 -0.161 0.000 1.069 189 E HN 0.777 nan 8.360 nan 0.000 0.399 190 T N 2.161 116.561 114.554 -0.256 0.000 2.821 190 T HA 0.256 4.606 4.350 0.000 0.000 0.306 190 T C -0.968 173.664 174.700 -0.113 0.000 1.313 190 T CA -0.710 61.283 62.100 -0.178 0.000 1.012 190 T CB 1.599 70.327 68.868 -0.234 0.000 1.298 190 T HN 0.214 nan 8.240 nan 0.000 0.502 191 V N 2.754 122.657 119.914 -0.019 0.000 2.239 191 V HA 0.320 4.440 4.120 0.000 0.000 0.267 191 V C -2.431 173.721 176.094 0.097 0.000 1.056 191 V CA -1.705 60.607 62.300 0.020 0.000 0.830 191 V CB 0.214 32.051 31.823 0.024 0.000 1.090 191 V HN 0.657 nan 8.190 nan 0.000 0.459 192 P HA 0.141 nan 4.420 nan 0.000 0.263 192 P C -0.404 177.017 177.300 0.202 0.000 1.195 192 P CA 0.171 63.442 63.100 0.286 0.000 0.762 192 P CB 0.376 32.296 31.700 0.368 0.000 0.799 193 Q N 1.830 121.743 119.800 0.188 0.000 2.381 193 Q HA 0.198 4.538 4.340 0.000 0.000 0.263 193 Q C -0.069 175.981 176.000 0.083 0.000 1.030 193 Q CA -0.380 55.485 55.803 0.103 0.000 0.772 193 Q CB 1.394 30.173 28.738 0.069 0.000 1.232 193 Q HN 0.566 nan 8.270 nan 0.000 0.476 194 S N 0.572 116.310 115.700 0.062 0.000 2.810 194 S HA 0.120 4.590 4.470 0.000 0.000 0.329 194 S C 1.159 175.764 174.600 0.009 0.000 1.231 194 S CA 0.874 59.089 58.200 0.026 0.000 1.042 194 S CB 0.219 63.425 63.200 0.010 0.000 0.756 194 S HN 0.995 nan 8.310 nan 0.000 0.504 195 G N 2.309 111.104 108.800 -0.009 0.000 2.278 195 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 195 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 195 G C -0.266 174.616 174.900 -0.031 0.000 1.000 195 G CA -0.081 45.007 45.100 -0.020 0.000 0.635 195 G HN 0.794 nan 8.290 nan 0.000 0.495 196 E N 0.386 120.569 120.200 -0.028 0.000 2.283 196 E HA 0.509 4.859 4.350 0.000 0.000 0.278 196 E C -0.477 176.067 176.600 -0.094 0.000 1.027 196 E CA -0.383 55.956 56.400 -0.101 0.000 0.843 196 E CB 2.322 31.930 29.700 -0.153 0.000 1.062 196 E HN 0.100 nan 8.360 nan 0.000 0.401 197 V N 4.291 124.124 119.914 -0.134 0.000 2.409 197 V HA 0.236 4.356 4.120 0.000 0.000 0.291 197 V C -1.031 175.060 176.094 -0.004 0.000 1.020 197 V CA -0.701 61.597 62.300 -0.004 0.000 0.848 197 V CB 0.442 32.274 31.823 0.015 0.000 0.990 197 V HN 0.556 nan 8.190 nan 0.000 0.430 198 Y N 2.086 122.584 120.300 0.331 0.000 2.342 198 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 198 Y C 0.737 176.919 175.900 0.469 0.000 1.067 198 Y CA -0.439 57.920 58.100 0.432 0.000 1.128 198 Y CB 2.083 40.830 38.460 0.478 0.000 1.200 198 Y HN 0.524 nan 8.280 nan 0.000 0.464 199 T N 2.380 117.307 114.554 0.621 0.000 2.848 199 T HA 0.254 4.605 4.350 0.000 0.000 0.285 199 T C -1.238 173.579 174.700 0.197 0.000 0.995 199 T CA -0.585 61.737 62.100 0.370 0.000 0.970 199 T CB 0.921 69.915 68.868 0.209 0.000 0.976 199 T HN 0.763 nan 8.240 nan 0.000 0.441 200 c N 4.363 122.839 118.600 -0.207 0.000 2.307 200 c HA 0.641 5.211 4.570 0.000 0.000 0.340 200 c C 0.056 173.987 174.090 -0.265 0.000 1.275 200 c CA -0.310 55.612 56.329 -0.679 0.000 1.811 200 c CB -0.345 41.596 42.510 -0.947 0.000 2.372 200 c HN 0.972 nan 8.230 nan 0.000 0.531 201 Q N 4.612 124.313 119.800 -0.165 0.000 2.331 201 Q HA 0.694 5.034 4.340 0.000 0.000 0.267 201 Q C -1.625 174.313 176.000 -0.103 0.000 1.006 201 Q CA -0.465 55.305 55.803 -0.054 0.000 0.818 201 Q CB 1.638 30.444 28.738 0.113 0.000 1.276 201 Q HN 0.694 nan 8.270 nan 0.000 0.450 202 V N 3.959 123.809 119.914 -0.107 0.000 2.448 202 V HA 0.401 4.521 4.120 0.000 0.000 0.295 202 V C -0.783 175.265 176.094 -0.075 0.000 1.025 202 V CA -0.672 61.553 62.300 -0.125 0.000 0.859 202 V CB 1.726 33.446 31.823 -0.172 0.000 0.988 202 V HN 0.843 nan 8.190 nan 0.000 0.431 203 E N 3.806 123.968 120.200 -0.062 0.000 2.171 203 E HA 0.608 4.958 4.350 0.000 0.000 0.271 203 E C -0.973 175.632 176.600 0.008 0.000 0.916 203 E CA -0.571 55.815 56.400 -0.025 0.000 0.774 203 E CB 1.908 31.594 29.700 -0.024 0.000 1.128 203 E HN 0.735 nan 8.360 nan 0.000 0.403 204 H N 2.832 121.841 119.070 -0.101 0.000 3.085 204 H HA 0.144 4.700 4.556 0.000 0.000 0.356 204 H C -2.381 172.920 175.328 -0.045 0.000 1.178 204 H CA -1.859 54.127 56.048 -0.104 0.000 1.214 204 H CB 2.215 31.884 29.762 -0.155 0.000 1.881 204 H HN 0.235 nan 8.280 nan 0.000 0.538 205 P HA -0.180 nan 4.420 nan 0.000 0.217 205 P C 1.312 178.575 177.300 -0.063 0.000 1.148 205 P CA 2.081 65.033 63.100 -0.246 0.000 0.828 205 P CB 0.166 31.681 31.700 -0.309 0.000 0.783 206 S N -1.974 113.778 115.700 0.087 0.000 2.561 206 S HA 0.014 4.484 4.470 0.000 0.000 0.225 206 S C 0.588 175.282 174.600 0.156 0.000 0.977 206 S CA 0.235 58.565 58.200 0.216 0.000 0.926 206 S CB -0.946 62.492 63.200 0.397 0.000 0.769 206 S HN 0.020 nan 8.310 nan 0.000 0.533 207 L N 1.791 123.092 121.223 0.130 0.000 2.329 207 L HA 0.426 4.766 4.340 0.000 0.000 0.279 207 L C 1.593 178.486 176.870 0.039 0.000 1.014 207 L CA -0.364 54.521 54.840 0.075 0.000 0.814 207 L CB 1.902 44.001 42.059 0.067 0.000 1.257 207 L HN 0.218 nan 8.230 nan 0.000 0.424 208 T N -2.863 111.708 114.554 0.028 0.000 2.942 208 T HA 0.063 4.413 4.350 0.000 0.000 0.265 208 T C 0.391 175.096 174.700 0.008 0.000 1.062 208 T CA 0.492 62.601 62.100 0.016 0.000 1.139 208 T CB 0.082 68.959 68.868 0.015 0.000 0.883 208 T HN 0.474 nan 8.240 nan 0.000 0.468 209 D N 1.667 122.071 120.400 0.007 0.000 2.575 209 D HA 0.458 5.098 4.640 0.000 0.000 0.236 209 D C -2.897 173.400 176.300 -0.005 0.000 1.075 209 D CA -1.871 52.128 54.000 -0.002 0.000 0.860 209 D CB 1.871 42.667 40.800 -0.005 0.000 1.475 209 D HN 0.049 nan 8.370 nan 0.000 0.474 210 P HA 0.021 nan 4.420 nan 0.000 0.265 210 P C -0.471 176.813 177.300 -0.026 0.000 1.187 210 P CA -0.100 62.988 63.100 -0.020 0.000 0.766 210 P CB 0.644 32.330 31.700 -0.025 0.000 0.820 211 V N 3.044 122.937 119.914 -0.036 0.000 2.439 211 V HA 0.471 4.591 4.120 0.000 0.000 0.282 211 V C 0.501 176.564 176.094 -0.052 0.000 1.039 211 V CA -0.121 62.156 62.300 -0.039 0.000 0.913 211 V CB 1.390 33.186 31.823 -0.045 0.000 0.983 211 V HN 0.735 nan 8.190 nan 0.000 0.460 212 T N 1.858 116.388 114.554 -0.040 0.000 2.893 212 T HA 0.829 5.179 4.350 0.000 0.000 0.291 212 T C -1.015 173.674 174.700 -0.018 0.000 1.028 212 T CA -0.739 61.337 62.100 -0.040 0.000 0.995 212 T CB 1.865 70.710 68.868 -0.038 0.000 1.051 212 T HN 0.325 nan 8.240 nan 0.000 0.470 213 V N 2.356 122.263 119.914 -0.011 0.000 2.623 213 V HA 0.453 4.573 4.120 0.000 0.000 0.304 213 V C -0.345 175.816 176.094 0.110 0.000 1.054 213 V CA -0.862 61.462 62.300 0.039 0.000 0.882 213 V CB 1.714 33.551 31.823 0.024 0.000 1.002 213 V HN 1.008 nan 8.190 nan 0.000 0.424 214 E N 2.521 122.813 120.200 0.154 0.000 2.232 214 E HA 0.594 4.944 4.350 0.000 0.000 0.265 214 E C -1.194 175.621 176.600 0.359 0.000 1.001 214 E CA -0.553 55.990 56.400 0.238 0.000 0.870 214 E CB 2.710 32.500 29.700 0.151 0.000 1.175 214 E HN 0.629 nan 8.360 nan 0.000 0.407 215 W N 0.000 121.432 121.300 0.220 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.474 57.345 0.214 0.000 1.226 215 W CB 0.000 29.604 29.460 0.240 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535