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 2if4_1_A DATA FIRST_RESID 35 DATA SEQUENCE NVPPKVDSEA EVLDEKVSKQ IIKEGHGSKP SKYSTCFLHY RAWTKNSQHK DATA SEQUENCE FEDTWHEQQP IELVLGKEKK ELAGLAIGVA SMKSGERALV HVGWELAYGK DATA SEQUENCE EGNFSFPNVP PMADLLYEVE VIGFDETKEG KARSDMTVEE RIGAADRRKM DATA SEQUENCE DGNSLFKEEK LEEAMQQYEM AIAYMGDDFM FQLYGKYQDM ALAVKNPCHL DATA SEQUENCE NIAACLIKLK RYDEAIGHCN IVLTEEEKNP KALFRRGKAK AELGQMDSAR DATA SEQUENCE DDFRKAQK 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.727 175.510 0.361 0.000 1.280 35 N CA 0.000 53.188 53.050 0.230 0.000 0.885 35 N CB 0.000 38.615 38.487 0.213 0.000 1.341 36 V N -0.805 119.209 119.914 0.166 0.000 2.851 36 V HA 0.546 4.667 4.120 0.003 0.000 0.307 36 V C -2.664 172.926 176.094 -0.840 0.000 1.129 36 V CA -1.717 60.383 62.300 -0.332 0.000 0.932 36 V CB 1.839 33.528 31.823 -0.223 0.000 1.024 36 V HN 0.493 nan 8.190 nan 0.000 0.426 37 P HA 0.047 nan 4.420 nan 0.000 0.249 37 P C -2.536 174.466 177.300 -0.496 0.000 1.140 37 P CA -0.086 62.227 63.100 -1.312 0.000 0.803 37 P CB -0.660 30.494 31.700 -0.910 0.000 0.745 38 P HA -0.030 nan 4.420 nan 0.000 0.258 38 P C 0.273 177.531 177.300 -0.070 0.000 1.187 38 P CA 0.556 63.595 63.100 -0.102 0.000 0.767 38 P CB 0.150 31.843 31.700 -0.012 0.000 0.770 39 K N 3.078 123.437 120.400 -0.067 0.000 2.419 39 K HA 0.167 4.489 4.320 0.003 0.000 0.282 39 K C -0.060 176.534 176.600 -0.010 0.000 1.056 39 K CA 0.096 56.360 56.287 -0.038 0.000 1.035 39 K CB 0.274 32.749 32.500 -0.041 0.000 0.921 39 K HN 0.200 nan 8.250 nan 0.000 0.472 40 V N 3.323 123.244 119.914 0.013 0.000 2.588 40 V HA 0.194 4.315 4.120 0.003 0.000 0.304 40 V C -0.204 175.908 176.094 0.030 0.000 1.042 40 V CA -0.595 61.721 62.300 0.026 0.000 0.877 40 V CB 1.692 33.542 31.823 0.045 0.000 0.996 40 V HN 0.689 nan 8.190 nan 0.000 0.425 41 D N 3.543 123.956 120.400 0.022 0.000 2.368 41 D HA 0.138 4.780 4.640 0.003 0.000 0.218 41 D C 0.549 176.863 176.300 0.023 0.000 1.112 41 D CA 0.065 54.076 54.000 0.018 0.000 0.834 41 D CB 0.665 41.470 40.800 0.009 0.000 0.953 41 D HN 0.485 nan 8.370 nan 0.000 0.505 42 S N 1.364 117.083 115.700 0.033 0.000 2.562 42 S HA 0.037 4.508 4.470 0.003 0.000 0.281 42 S C 0.508 175.130 174.600 0.036 0.000 1.333 42 S CA -0.349 57.871 58.200 0.033 0.000 1.052 42 S CB 1.525 64.749 63.200 0.040 0.000 0.884 42 S HN 0.184 nan 8.310 nan 0.000 0.506 43 E N 1.434 121.651 120.200 0.028 0.000 2.437 43 E HA 0.239 4.591 4.350 0.003 0.000 0.263 43 E C -0.338 176.285 176.600 0.038 0.000 1.030 43 E CA 0.038 56.453 56.400 0.025 0.000 0.934 43 E CB 0.353 30.064 29.700 0.018 0.000 0.943 43 E HN 0.623 nan 8.360 nan 0.000 0.444 44 A N 4.935 127.777 122.820 0.038 0.000 2.294 44 A HA 0.233 4.555 4.320 0.003 0.000 0.316 44 A C -0.193 177.419 177.584 0.047 0.000 1.359 44 A CA -0.560 51.513 52.037 0.060 0.000 0.956 44 A CB 0.044 19.077 19.000 0.056 0.000 1.155 44 A HN 0.702 nan 8.150 nan 0.000 0.544 45 E N 0.852 121.081 120.200 0.048 0.000 2.422 45 E HA 0.206 4.558 4.350 0.003 0.000 0.260 45 E C -0.573 176.047 176.600 0.034 0.000 1.108 45 E CA 0.086 56.505 56.400 0.032 0.000 0.943 45 E CB 0.908 30.623 29.700 0.024 0.000 0.961 45 E HN 0.355 nan 8.360 nan 0.000 0.443 46 V N 4.134 124.058 119.914 0.017 0.000 2.326 46 V HA 0.041 4.163 4.120 0.003 0.000 0.254 46 V C 0.977 177.071 176.094 -0.000 0.000 1.022 46 V CA -0.103 62.204 62.300 0.012 0.000 1.074 46 V CB -0.140 31.685 31.823 0.003 0.000 1.305 46 V HN 0.596 nan 8.190 nan 0.000 0.506 47 L N 0.392 121.614 121.223 -0.001 0.000 2.551 47 L HA 0.061 4.403 4.340 0.003 0.000 0.230 47 L C 0.831 177.684 176.870 -0.029 0.000 1.163 47 L CA 1.262 56.090 54.840 -0.019 0.000 0.826 47 L CB -0.233 41.809 42.059 -0.027 0.000 0.943 47 L HN 0.682 nan 8.230 nan 0.000 0.452 48 D N -1.734 118.653 120.400 -0.023 0.000 2.983 48 D HA -0.064 4.578 4.640 0.003 0.000 0.269 48 D C 0.262 176.543 176.300 -0.032 0.000 1.121 48 D CA -0.358 53.622 54.000 -0.033 0.000 0.724 48 D CB 0.794 41.566 40.800 -0.047 0.000 1.381 48 D HN -0.143 nan 8.370 nan 0.000 0.442 49 E N 1.143 121.320 120.200 -0.039 0.000 2.119 49 E HA -0.228 4.124 4.350 0.003 0.000 0.221 49 E C 0.632 177.201 176.600 -0.051 0.000 1.062 49 E CA 2.237 58.610 56.400 -0.045 0.000 0.894 49 E CB 0.073 29.740 29.700 -0.056 0.000 0.785 49 E HN 0.340 nan 8.360 nan 0.000 0.472 50 K N -0.511 119.849 120.400 -0.067 0.000 2.811 50 K HA 0.213 4.534 4.320 0.003 0.000 0.217 50 K C -1.208 175.373 176.600 -0.032 0.000 1.115 50 K CA -0.070 56.172 56.287 -0.075 0.000 1.179 50 K CB 0.829 33.242 32.500 -0.145 0.000 0.994 50 K HN 0.009 nan 8.250 nan 0.000 0.464 51 V N -1.758 118.154 119.914 -0.003 0.000 2.817 51 V HA 0.514 4.636 4.120 0.003 0.000 0.303 51 V C -0.659 175.466 176.094 0.053 0.000 1.151 51 V CA -1.066 61.253 62.300 0.032 0.000 0.929 51 V CB 1.573 33.396 31.823 -0.000 0.000 1.030 51 V HN 0.210 nan 8.190 nan 0.000 0.427 52 S N 2.135 117.904 115.700 0.115 0.000 2.588 52 S HA 0.888 5.359 4.470 0.003 0.000 0.275 52 S C -1.107 173.584 174.600 0.152 0.000 1.130 52 S CA -0.864 57.421 58.200 0.142 0.000 0.855 52 S CB 2.694 66.010 63.200 0.194 0.000 1.116 52 S HN 1.143 nan 8.310 nan 0.000 0.472 53 K N 0.555 121.023 120.400 0.112 0.000 2.468 53 K HA 0.394 4.716 4.320 0.003 0.000 0.252 53 K C -1.629 175.023 176.600 0.086 0.000 0.932 53 K CA -0.354 55.970 56.287 0.062 0.000 0.794 53 K CB 1.914 34.426 32.500 0.021 0.000 1.241 53 K HN 0.797 nan 8.250 nan 0.000 0.428 54 Q N 4.229 124.078 119.800 0.083 0.000 2.454 54 Q HA 0.293 4.635 4.340 0.003 0.000 0.255 54 Q C -0.593 175.442 176.000 0.058 0.000 1.034 54 Q CA -0.516 55.341 55.803 0.090 0.000 0.736 54 Q CB 1.587 30.409 28.738 0.140 0.000 1.210 54 Q HN 0.625 nan 8.270 nan 0.000 0.500 55 I N 3.767 124.364 120.570 0.045 0.000 2.598 55 I HA -0.034 4.137 4.170 0.003 0.000 0.284 55 I C 0.759 176.901 176.117 0.041 0.000 1.140 55 I CA 0.375 61.698 61.300 0.039 0.000 1.420 55 I CB 0.522 38.539 38.000 0.028 0.000 1.387 55 I HN 0.816 nan 8.210 nan 0.000 0.553 56 I N 5.722 126.320 120.570 0.046 0.000 3.339 56 I HA 0.277 4.449 4.170 0.003 0.000 0.285 56 I C 0.274 176.412 176.117 0.036 0.000 1.201 56 I CA 0.041 61.366 61.300 0.041 0.000 1.434 56 I CB 0.078 38.106 38.000 0.047 0.000 1.152 56 I HN 0.547 nan 8.210 nan 0.000 0.443 57 K N 1.749 122.172 120.400 0.039 0.000 2.468 57 K HA 0.291 4.613 4.320 0.003 0.000 0.252 57 K C -0.731 175.882 176.600 0.022 0.000 0.932 57 K CA -0.635 55.672 56.287 0.033 0.000 0.794 57 K CB 1.752 34.277 32.500 0.042 0.000 1.241 57 K HN -0.038 nan 8.250 nan 0.000 0.428 58 E N 1.084 121.293 120.200 0.015 0.000 2.383 58 E HA 0.236 4.588 4.350 0.003 0.000 0.264 58 E C -0.325 176.250 176.600 -0.043 0.000 1.050 58 E CA 0.020 56.420 56.400 -0.000 0.000 0.896 58 E CB 1.539 31.247 29.700 0.013 0.000 0.982 58 E HN 0.771 nan 8.360 nan 0.000 0.424 59 G N 1.786 110.534 108.800 -0.086 0.000 2.495 59 G HA2 0.434 4.396 3.960 0.003 0.000 0.318 59 G HA3 0.434 4.396 3.960 0.003 0.000 0.318 59 G C -0.920 173.842 174.900 -0.231 0.000 1.257 59 G CA -0.710 44.235 45.100 -0.258 0.000 0.962 59 G HN 0.541 nan 8.290 nan 0.000 0.483 60 H N 0.104 119.203 119.070 0.049 0.000 2.547 60 H HA 0.742 5.300 4.556 0.003 0.000 0.362 60 H C 0.956 176.313 175.328 0.049 0.000 1.181 60 H CA -0.296 55.776 56.048 0.040 0.000 1.376 60 H CB 0.925 30.700 29.762 0.023 0.000 1.488 60 H HN 1.345 nan 8.280 nan 0.000 0.583 61 G N 0.377 109.292 108.800 0.192 0.000 2.615 61 G HA2 -0.055 3.906 3.960 0.003 0.000 0.218 61 G HA3 -0.055 3.906 3.960 0.003 0.000 0.218 61 G C -0.282 174.706 174.900 0.146 0.000 1.339 61 G CA -0.255 44.938 45.100 0.155 0.000 0.884 61 G HN 1.327 nan 8.290 nan 0.000 0.559 62 S N -0.825 114.998 115.700 0.204 0.000 2.739 62 S HA 0.799 5.271 4.470 0.003 0.000 0.306 62 S C 0.013 174.753 174.600 0.234 0.000 1.115 62 S CA -0.407 57.904 58.200 0.186 0.000 0.985 62 S CB 1.945 65.237 63.200 0.153 0.000 1.133 62 S HN 0.862 nan 8.310 nan 0.000 0.541 63 K N 0.944 121.367 120.400 0.038 0.000 2.126 63 K HA 0.436 4.758 4.320 0.003 0.000 0.257 63 K C -2.578 173.735 176.600 -0.478 0.000 1.007 63 K CA -1.710 54.484 56.287 -0.154 0.000 0.928 63 K CB -0.136 32.288 32.500 -0.127 0.000 1.013 63 K HN 0.382 nan 8.250 nan 0.000 0.473 64 P HA -0.030 nan 4.420 nan 0.000 0.271 64 P C -0.893 176.115 177.300 -0.486 0.000 1.244 64 P CA -0.397 62.055 63.100 -1.080 0.000 0.793 64 P CB 0.615 31.773 31.700 -0.902 0.000 0.984 65 S N -0.580 114.908 115.700 -0.352 0.000 2.473 65 S HA 0.385 4.857 4.470 0.003 0.000 0.307 65 S C -0.458 174.025 174.600 -0.195 0.000 1.094 65 S CA -1.044 57.033 58.200 -0.204 0.000 1.070 65 S CB 0.664 63.796 63.200 -0.113 0.000 1.019 65 S HN 0.211 nan 8.310 nan 0.000 0.480 66 K N 2.073 122.341 120.400 -0.219 0.000 2.502 66 K HA -0.173 4.149 4.320 0.003 0.000 0.268 66 K C -0.531 175.925 176.600 -0.240 0.000 1.025 66 K CA 1.272 57.355 56.287 -0.340 0.000 1.139 66 K CB -0.528 31.768 32.500 -0.340 0.000 0.810 66 K HN 0.868 nan 8.250 nan 0.000 0.483 67 Y N -1.693 118.525 120.300 -0.136 0.000 4.928 67 Y HA -0.316 4.236 4.550 0.003 0.000 0.272 67 Y C 0.511 176.349 175.900 -0.103 0.000 0.889 67 Y CA 0.365 58.395 58.100 -0.116 0.000 1.783 67 Y CB -1.437 36.970 38.460 -0.088 0.000 1.218 67 Y HN 0.531 nan 8.280 nan 0.000 0.500 68 S N 0.911 116.594 115.700 -0.029 0.000 2.568 68 S HA 0.220 4.691 4.470 0.003 0.000 0.282 68 S C 0.579 175.145 174.600 -0.056 0.000 1.338 68 S CA 0.168 58.361 58.200 -0.011 0.000 1.045 68 S CB 0.896 64.060 63.200 -0.061 0.000 0.873 68 S HN 0.203 nan 8.310 nan 0.000 0.516 69 T N 3.026 117.543 114.554 -0.061 0.000 2.738 69 T HA 0.280 4.632 4.350 0.003 0.000 0.298 69 T C -0.084 174.389 174.700 -0.378 0.000 0.962 69 T CA -0.421 61.539 62.100 -0.233 0.000 0.972 69 T CB -0.295 68.407 68.868 -0.276 0.000 0.928 69 T HN 0.608 nan 8.240 nan 0.000 0.474 70 C N 4.509 123.602 119.300 -0.345 0.000 2.307 70 C HA 0.562 5.024 4.460 0.003 0.000 0.340 70 C C 0.074 174.817 174.990 -0.411 0.000 1.275 70 C CA -1.116 57.748 59.018 -0.256 0.000 1.811 70 C CB -1.233 26.433 27.740 -0.123 0.000 2.372 70 C HN 0.761 nan 8.230 nan 0.000 0.531 71 F N 4.661 124.607 119.950 -0.008 0.000 2.415 71 F HA 0.749 5.278 4.527 0.003 0.000 0.348 71 F C 0.244 175.994 175.800 -0.083 0.000 1.119 71 F CA -0.657 57.306 58.000 -0.061 0.000 1.069 71 F CB 0.732 39.696 39.000 -0.060 0.000 1.124 71 F HN 0.480 nan 8.300 nan 0.000 0.472 72 L N 0.078 121.301 121.223 0.000 0.000 2.671 72 L HA 0.642 4.984 4.340 0.003 0.000 0.259 72 L C -1.489 175.242 176.870 -0.230 0.000 1.021 72 L CA -0.920 53.882 54.840 -0.063 0.000 0.871 72 L CB 1.815 43.865 42.059 -0.015 0.000 1.472 72 L HN 0.395 nan 8.230 nan 0.000 0.410 73 H N 0.192 119.128 119.070 -0.223 0.000 2.616 73 H HA 0.809 5.367 4.556 0.003 0.000 0.353 73 H C -1.526 173.553 175.328 -0.415 0.000 1.170 73 H CA 0.228 55.886 56.048 -0.650 0.000 1.212 73 H CB 2.117 31.095 29.762 -1.307 0.000 1.653 73 H HN 0.825 nan 8.280 nan 0.000 0.537 74 Y N -1.233 118.772 120.300 -0.491 0.000 2.717 74 Y HA 0.440 4.992 4.550 0.004 0.000 0.345 74 Y C -1.814 174.138 175.900 0.087 0.000 1.187 74 Y CA -1.117 56.966 58.100 -0.029 0.000 1.128 74 Y CB 0.894 39.320 38.460 -0.056 0.000 1.360 74 Y HN 0.453 nan 8.280 nan 0.000 0.467 75 R N 1.836 122.469 120.500 0.222 0.000 2.803 75 R HA 0.939 5.281 4.340 0.003 0.000 0.276 75 R C -1.300 174.838 176.300 -0.270 0.000 0.978 75 R CA -1.057 54.865 56.100 -0.297 0.000 0.939 75 R CB 2.344 32.232 30.300 -0.686 0.000 1.179 75 R HN 0.953 nan 8.270 nan 0.000 0.472 76 A N 2.229 124.678 122.820 -0.617 0.000 2.343 76 A HA 0.708 5.030 4.320 0.003 0.000 0.316 76 A C -1.417 175.717 177.584 -0.749 0.000 1.104 76 A CA -0.627 51.042 52.037 -0.614 0.000 0.768 76 A CB 1.200 19.718 19.000 -0.803 0.000 1.213 76 A HN 0.589 nan 8.150 nan 0.000 0.456 77 W N 0.330 121.533 121.300 -0.163 0.000 2.992 77 W HA 0.476 5.136 4.660 0.000 0.000 0.342 77 W C -0.411 176.188 176.519 0.134 0.000 1.176 77 W CA -0.453 56.900 57.345 0.013 0.000 1.118 77 W CB 1.825 31.291 29.460 0.012 0.000 1.457 77 W HN 0.750 nan 8.180 nan 0.000 0.573 78 T N -0.107 114.713 114.554 0.442 0.000 2.728 78 T HA 0.121 4.473 4.350 0.003 0.000 0.296 78 T C 0.921 175.762 174.700 0.235 0.000 0.940 78 T CA -0.517 61.767 62.100 0.306 0.000 1.013 78 T CB 2.102 71.131 68.868 0.269 0.000 0.912 78 T HN 0.334 nan 8.240 nan 0.000 0.484 79 K N 3.789 124.308 120.400 0.198 0.000 2.049 79 K HA -0.276 4.046 4.320 0.003 0.000 0.219 79 K C 1.681 178.344 176.600 0.106 0.000 1.056 79 K CA 2.167 58.546 56.287 0.154 0.000 0.946 79 K CB -0.416 32.177 32.500 0.156 0.000 0.723 79 K HN 0.620 nan 8.250 nan 0.000 0.453 80 N N -0.335 118.428 118.700 0.105 0.000 2.148 80 N HA -0.070 4.671 4.740 0.003 0.000 0.186 80 N C 1.603 177.153 175.510 0.066 0.000 1.031 80 N CA 1.751 54.845 53.050 0.072 0.000 0.848 80 N CB -0.402 38.124 38.487 0.066 0.000 1.005 80 N HN 0.399 nan 8.380 nan 0.000 0.427 81 S N 0.557 116.313 115.700 0.093 0.000 2.593 81 S HA 0.078 4.550 4.470 0.003 0.000 0.217 81 S C 0.456 175.139 174.600 0.139 0.000 0.966 81 S CA -0.164 58.093 58.200 0.096 0.000 0.914 81 S CB -0.029 63.225 63.200 0.089 0.000 0.776 81 S HN 0.212 nan 8.310 nan 0.000 0.523 82 Q N 0.875 120.759 119.800 0.141 0.000 2.395 82 Q HA -0.265 4.077 4.340 0.003 0.000 0.326 82 Q C -0.377 175.787 176.000 0.274 0.000 1.302 82 Q CA 0.772 56.651 55.803 0.126 0.000 0.949 82 Q CB -1.604 27.115 28.738 -0.031 0.000 1.204 82 Q HN 0.904 nan 8.270 nan 0.000 0.444 83 H N 0.117 119.342 119.070 0.258 0.000 2.741 83 H HA 0.384 4.941 4.556 0.002 0.000 0.282 83 H C -0.314 175.244 175.328 0.383 0.000 1.122 83 H CA -0.597 55.611 56.048 0.266 0.000 1.293 83 H CB 0.610 30.471 29.762 0.164 0.000 1.415 83 H HN 0.076 nan 8.280 nan 0.000 0.472 84 K N 4.479 124.967 120.400 0.146 0.000 2.451 84 K HA 0.032 4.354 4.320 0.003 0.000 0.280 84 K C -0.255 176.096 176.600 -0.414 0.000 1.020 84 K CA 0.217 56.385 56.287 -0.198 0.000 1.008 84 K CB 0.159 32.539 32.500 -0.201 0.000 0.917 84 K HN 0.749 nan 8.250 nan 0.000 0.478 85 F N 1.118 120.793 119.950 -0.457 0.000 2.856 85 F HA 0.477 5.005 4.527 0.001 0.000 0.338 85 F C -0.587 175.100 175.800 -0.189 0.000 1.100 85 F CA -0.742 57.046 58.000 -0.354 0.000 1.150 85 F CB 0.568 39.384 39.000 -0.307 0.000 1.101 85 F HN 0.458 nan 8.300 nan 0.000 0.548 86 E N 0.602 120.433 120.200 -0.615 0.000 2.375 86 E HA 0.448 4.800 4.350 0.003 0.000 0.280 86 E C -2.093 174.224 176.600 -0.471 0.000 0.972 86 E CA -0.489 55.637 56.400 -0.457 0.000 0.782 86 E CB 1.694 31.078 29.700 -0.526 0.000 1.229 86 E HN 0.166 nan 8.360 nan 0.000 0.439 87 D N 1.578 121.771 120.400 -0.346 0.000 2.266 87 D HA 0.053 4.695 4.640 0.003 0.000 0.218 87 D C 0.368 176.581 176.300 -0.146 0.000 1.311 87 D CA 0.265 54.114 54.000 -0.252 0.000 0.918 87 D CB 0.490 41.220 40.800 -0.117 0.000 1.530 87 D HN 0.426 nan 8.370 nan 0.000 0.514 88 T N 0.014 114.377 114.554 -0.318 0.000 2.803 88 T HA -0.152 4.199 4.350 0.003 0.000 0.269 88 T C 1.807 176.511 174.700 0.007 0.000 1.052 88 T CA 0.713 62.691 62.100 -0.204 0.000 1.136 88 T CB -0.269 68.389 68.868 -0.349 0.000 0.864 88 T HN 0.460 nan 8.240 nan 0.000 0.467 89 W N 1.632 122.935 121.300 0.005 0.000 2.335 89 W HA -0.126 4.536 4.660 0.003 0.000 0.311 89 W C 2.667 179.170 176.519 -0.026 0.000 1.213 89 W CA 1.391 58.667 57.345 -0.115 0.000 1.274 89 W CB -1.031 28.324 29.460 -0.175 0.000 1.148 89 W HN 0.523 nan 8.180 nan 0.000 0.498 90 H N 0.769 119.930 119.070 0.153 0.000 2.326 90 H HA -0.123 4.435 4.556 0.004 0.000 0.301 90 H C 1.791 177.147 175.328 0.046 0.000 1.081 90 H CA 1.750 57.842 56.048 0.073 0.000 1.334 90 H CB -0.045 29.737 29.762 0.035 0.000 1.385 90 H HN 0.006 nan 8.280 nan 0.000 0.504 91 E N 0.941 121.162 120.200 0.035 0.000 2.267 91 E HA -0.217 4.135 4.350 0.003 0.000 0.197 91 E C 0.778 177.348 176.600 -0.050 0.000 0.998 91 E CA 0.615 56.997 56.400 -0.031 0.000 0.830 91 E CB -0.326 29.377 29.700 0.005 0.000 0.751 91 E HN 0.564 nan 8.360 nan 0.000 0.491 92 Q N 0.281 120.083 119.800 0.003 0.000 2.452 92 Q HA -0.256 4.086 4.340 0.003 0.000 0.318 92 Q C -0.740 175.279 176.000 0.033 0.000 1.386 92 Q CA 0.749 56.575 55.803 0.038 0.000 0.872 92 Q CB -0.927 27.803 28.738 -0.013 0.000 1.151 92 Q HN 0.081 nan 8.270 nan 0.000 0.417 93 Q N 0.151 119.970 119.800 0.032 0.000 3.088 93 Q HA 0.337 4.679 4.340 0.003 0.000 0.205 93 Q C -2.730 173.174 176.000 -0.159 0.000 0.782 93 Q CA -1.171 54.605 55.803 -0.045 0.000 0.897 93 Q CB 1.264 29.981 28.738 -0.036 0.000 1.495 93 Q HN 0.204 nan 8.270 nan 0.000 0.459 94 P HA 0.268 nan 4.420 nan 0.000 0.272 94 P C -0.202 176.948 177.300 -0.251 0.000 1.254 94 P CA -0.295 62.441 63.100 -0.608 0.000 0.795 94 P CB 0.908 32.076 31.700 -0.885 0.000 1.022 95 I N -3.701 116.759 120.570 -0.184 0.000 2.910 95 I HA 0.557 4.729 4.170 0.003 0.000 0.310 95 I C -0.496 175.589 176.117 -0.054 0.000 1.043 95 I CA -1.225 60.036 61.300 -0.065 0.000 1.053 95 I CB 2.288 40.288 38.000 -0.001 0.000 1.242 95 I HN 0.167 nan 8.210 nan 0.000 0.452 96 E N 3.789 123.940 120.200 -0.081 0.000 2.166 96 E HA 0.564 4.916 4.350 0.003 0.000 0.275 96 E C -1.335 175.139 176.600 -0.210 0.000 0.941 96 E CA -0.734 55.530 56.400 -0.227 0.000 0.784 96 E CB 2.932 32.491 29.700 -0.234 0.000 1.115 96 E HN 0.505 nan 8.360 nan 0.000 0.399 97 L N 3.318 124.387 121.223 -0.257 0.000 2.381 97 L HA 0.444 4.786 4.340 0.003 0.000 0.274 97 L C -1.358 175.382 176.870 -0.216 0.000 0.988 97 L CA -0.972 53.742 54.840 -0.211 0.000 0.824 97 L CB 1.583 43.511 42.059 -0.218 0.000 1.263 97 L HN 0.318 nan 8.230 nan 0.000 0.410 98 V N 6.070 125.882 119.914 -0.171 0.000 2.370 98 V HA 0.267 4.389 4.120 0.003 0.000 0.279 98 V C 0.354 176.355 176.094 -0.156 0.000 1.029 98 V CA -0.503 61.714 62.300 -0.138 0.000 0.870 98 V CB 1.487 33.266 31.823 -0.073 0.000 0.984 98 V HN 0.602 nan 8.190 nan 0.000 0.451 99 L N 5.770 126.875 121.223 -0.197 0.000 2.515 99 L HA 0.458 4.800 4.340 0.003 0.000 0.281 99 L C 1.317 177.927 176.870 -0.434 0.000 1.131 99 L CA 0.892 55.561 54.840 -0.285 0.000 0.905 99 L CB -0.184 41.692 42.059 -0.305 0.000 1.246 99 L HN 1.024 nan 8.230 nan 0.000 0.463 100 G N 2.931 111.510 108.800 -0.368 0.000 2.545 100 G HA2 -0.202 3.760 3.960 0.003 0.000 0.195 100 G HA3 -0.202 3.760 3.960 0.003 0.000 0.195 100 G C 0.675 175.477 174.900 -0.163 0.000 1.009 100 G CA -0.479 44.355 45.100 -0.445 0.000 0.703 100 G HN 0.534 nan 8.290 nan 0.000 0.479 101 K N 1.242 121.593 120.400 -0.082 0.000 2.646 101 K HA 0.350 4.672 4.320 0.003 0.000 0.206 101 K C 0.539 177.090 176.600 -0.081 0.000 1.069 101 K CA -0.150 56.108 56.287 -0.048 0.000 1.067 101 K CB 0.773 33.281 32.500 0.013 0.000 0.807 101 K HN 0.521 nan 8.250 nan 0.000 0.482 102 E N 1.611 121.738 120.200 -0.122 0.000 3.787 102 E HA -0.015 4.337 4.350 0.003 0.000 0.418 102 E C -0.029 176.506 176.600 -0.108 0.000 1.529 102 E CA 0.275 56.595 56.400 -0.133 0.000 2.366 102 E CB 0.277 29.878 29.700 -0.165 0.000 1.118 102 E HN -0.122 nan 8.360 nan 0.000 0.671 103 K N 0.579 120.908 120.400 -0.118 0.000 2.397 103 K HA 0.233 4.555 4.320 0.003 0.000 0.253 103 K C 0.130 176.658 176.600 -0.120 0.000 0.932 103 K CA -0.740 55.487 56.287 -0.101 0.000 0.795 103 K CB 1.942 34.388 32.500 -0.090 0.000 1.159 103 K HN 0.417 nan 8.250 nan 0.000 0.424 104 K N 2.204 122.545 120.400 -0.098 0.000 2.063 104 K HA -0.395 3.926 4.320 0.003 0.000 0.225 104 K C 1.040 177.551 176.600 -0.149 0.000 0.954 104 K CA 3.123 59.350 56.287 -0.100 0.000 0.988 104 K CB -0.041 32.417 32.500 -0.070 0.000 0.842 104 K HN 0.695 nan 8.250 nan 0.000 0.475 105 E N 0.609 120.673 120.200 -0.227 0.000 2.097 105 E HA -0.179 4.173 4.350 0.003 0.000 0.196 105 E C 1.818 178.234 176.600 -0.306 0.000 1.000 105 E CA 1.616 57.768 56.400 -0.413 0.000 0.804 105 E CB -0.225 28.936 29.700 -0.898 0.000 0.740 105 E HN 0.415 nan 8.360 nan 0.000 0.454 106 L N 0.694 121.774 121.223 -0.239 0.000 2.660 106 L HA 0.177 4.518 4.340 0.003 0.000 0.238 106 L C 1.920 178.674 176.870 -0.194 0.000 1.161 106 L CA -0.051 54.664 54.840 -0.208 0.000 0.937 106 L CB -0.471 41.451 42.059 -0.228 0.000 1.122 106 L HN 0.192 nan 8.230 nan 0.000 0.435 107 A N 0.775 123.503 122.820 -0.153 0.000 1.883 107 A HA -0.147 4.175 4.320 0.003 0.000 0.217 107 A C 2.371 179.875 177.584 -0.133 0.000 1.186 107 A CA 1.829 53.782 52.037 -0.139 0.000 0.624 107 A CB -0.939 17.993 19.000 -0.113 0.000 0.822 107 A HN 0.452 nan 8.150 nan 0.000 0.444 108 G N 0.054 108.801 108.800 -0.088 0.000 2.628 108 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 108 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 108 G C 1.471 176.299 174.900 -0.121 0.000 1.240 108 G CA 1.399 46.471 45.100 -0.047 0.000 0.792 108 G HN 0.609 nan 8.290 nan 0.000 0.593 109 L N 1.659 122.735 121.223 -0.245 0.000 2.089 109 L HA -0.101 4.240 4.340 0.003 0.000 0.213 109 L C 3.070 179.734 176.870 -0.343 0.000 1.079 109 L CA 2.348 56.902 54.840 -0.478 0.000 0.758 109 L CB -0.906 40.567 42.059 -0.976 0.000 0.891 109 L HN 0.312 nan 8.230 nan 0.000 0.433 110 A N -0.621 122.027 122.820 -0.288 0.000 1.902 110 A HA -0.175 4.147 4.320 0.003 0.000 0.217 110 A C 2.173 179.633 177.584 -0.206 0.000 1.181 110 A CA 1.825 53.714 52.037 -0.246 0.000 0.623 110 A CB -0.681 18.183 19.000 -0.226 0.000 0.818 110 A HN 0.437 nan 8.150 nan 0.000 0.443 111 I N -0.058 120.408 120.570 -0.172 0.000 2.226 111 I HA -0.196 3.976 4.170 0.003 0.000 0.245 111 I C 2.648 178.689 176.117 -0.126 0.000 1.100 111 I CA 1.597 62.813 61.300 -0.139 0.000 1.374 111 I CB -1.892 36.046 38.000 -0.105 0.000 1.057 111 I HN 0.361 nan 8.210 nan 0.000 0.413 112 G N 0.419 109.143 108.800 -0.125 0.000 2.414 112 G HA2 -0.145 3.816 3.960 0.003 0.000 0.215 112 G HA3 -0.145 3.816 3.960 0.003 0.000 0.215 112 G C 1.875 176.703 174.900 -0.120 0.000 1.188 112 G CA 0.833 45.871 45.100 -0.103 0.000 0.783 112 G HN 0.233 nan 8.290 nan 0.000 0.537 113 V N 1.949 121.765 119.914 -0.163 0.000 2.231 113 V HA -0.247 3.875 4.120 0.003 0.000 0.248 113 V C 3.391 179.394 176.094 -0.152 0.000 1.054 113 V CA 2.285 64.493 62.300 -0.153 0.000 1.015 113 V CB -1.108 30.602 31.823 -0.189 0.000 0.638 113 V HN 0.497 nan 8.190 nan 0.000 0.444 114 A N -0.833 121.879 122.820 -0.181 0.000 2.067 114 A HA -0.337 3.985 4.320 0.003 0.000 0.224 114 A C 2.489 179.975 177.584 -0.163 0.000 1.172 114 A CA 2.597 54.515 52.037 -0.199 0.000 0.662 114 A CB -0.773 18.111 19.000 -0.193 0.000 0.814 114 A HN 0.553 nan 8.150 nan 0.000 0.468 115 S N -1.199 114.430 115.700 -0.118 0.000 2.470 115 S HA 0.122 4.593 4.470 0.003 0.000 0.225 115 S C 0.991 175.553 174.600 -0.063 0.000 1.006 115 S CA 0.628 58.779 58.200 -0.082 0.000 0.934 115 S CB -0.483 62.683 63.200 -0.058 0.000 0.778 115 S HN 0.628 nan 8.310 nan 0.000 0.517 116 M N 0.610 120.171 119.600 -0.064 0.000 2.598 116 M HA 0.592 5.074 4.480 0.003 0.000 0.317 116 M C -0.572 175.727 176.300 -0.003 0.000 1.201 116 M CA -0.875 54.408 55.300 -0.028 0.000 0.971 116 M CB 1.406 33.999 32.600 -0.012 0.000 1.657 116 M HN -0.240 nan 8.290 nan 0.000 0.470 117 K N 0.575 120.995 120.400 0.033 0.000 2.399 117 K HA 0.451 4.773 4.320 0.003 0.000 0.247 117 K C -0.086 176.574 176.600 0.100 0.000 1.036 117 K CA -0.758 55.594 56.287 0.108 0.000 0.977 117 K CB 1.004 33.532 32.500 0.047 0.000 1.272 117 K HN 0.716 nan 8.250 nan 0.000 0.501 118 S N -0.671 115.085 115.700 0.094 0.000 2.565 118 S HA 0.350 4.822 4.470 0.003 0.000 0.276 118 S C 1.004 175.441 174.600 -0.270 0.000 1.326 118 S CA 0.684 58.898 58.200 0.022 0.000 1.045 118 S CB 0.060 63.309 63.200 0.081 0.000 0.918 118 S HN 0.798 nan 8.310 nan 0.000 0.505 119 G N 2.905 111.650 108.800 -0.092 0.000 2.267 119 G HA2 -0.278 3.684 3.960 0.003 0.000 0.257 119 G HA3 -0.278 3.684 3.960 0.003 0.000 0.257 119 G C 0.045 174.905 174.900 -0.068 0.000 0.998 119 G CA 0.519 45.553 45.100 -0.110 0.000 0.620 119 G HN 0.849 nan 8.290 nan 0.000 0.529 120 E N 0.596 120.754 120.200 -0.071 0.000 2.384 120 E HA 0.478 4.830 4.350 0.003 0.000 0.266 120 E C 0.442 177.077 176.600 0.058 0.000 1.012 120 E CA -0.454 55.940 56.400 -0.011 0.000 0.901 120 E CB 0.298 29.992 29.700 -0.010 0.000 0.967 120 E HN 0.449 nan 8.360 nan 0.000 0.435 121 R N 2.636 123.179 120.500 0.071 0.000 2.534 121 R HA 0.715 5.057 4.340 0.003 0.000 0.301 121 R C -1.618 174.738 176.300 0.093 0.000 0.961 121 R CA -0.293 55.877 56.100 0.117 0.000 0.871 121 R CB 1.580 31.954 30.300 0.123 0.000 1.170 121 R HN 0.550 nan 8.270 nan 0.000 0.446 122 A N 3.193 126.080 122.820 0.111 0.000 2.493 122 A HA 0.573 4.895 4.320 0.003 0.000 0.300 122 A C -2.263 175.380 177.584 0.098 0.000 1.152 122 A CA -0.684 51.403 52.037 0.083 0.000 0.643 122 A CB 1.324 20.355 19.000 0.051 0.000 1.316 122 A HN 0.484 nan 8.150 nan 0.000 0.469 123 L N 0.453 121.706 121.223 0.050 0.000 2.341 123 L HA 0.719 5.060 4.340 0.003 0.000 0.278 123 L C -1.043 175.738 176.870 -0.149 0.000 1.005 123 L CA -0.447 54.390 54.840 -0.005 0.000 0.818 123 L CB 1.720 43.769 42.059 -0.017 0.000 1.259 123 L HN 0.499 nan 8.230 nan 0.000 0.418 124 V N 3.712 123.540 119.914 -0.143 0.000 2.443 124 V HA 0.383 4.505 4.120 0.003 0.000 0.293 124 V C -0.884 175.115 176.094 -0.158 0.000 1.021 124 V CA -0.799 61.420 62.300 -0.136 0.000 0.848 124 V CB 1.452 33.290 31.823 0.024 0.000 0.998 124 V HN 0.693 nan 8.190 nan 0.000 0.424 125 H N 2.747 121.897 119.070 0.134 0.000 2.604 125 H HA 0.693 5.250 4.556 0.003 0.000 0.306 125 H C -0.388 175.000 175.328 0.100 0.000 1.075 125 H CA -0.510 55.605 56.048 0.112 0.000 1.357 125 H CB 1.496 31.301 29.762 0.072 0.000 1.426 125 H HN 0.446 nan 8.280 nan 0.000 0.470 126 V N 2.383 122.415 119.914 0.197 0.000 2.735 126 V HA 0.504 4.626 4.120 0.003 0.000 0.310 126 V C 0.771 176.918 176.094 0.089 0.000 1.061 126 V CA -1.088 61.295 62.300 0.138 0.000 0.913 126 V CB 2.180 34.126 31.823 0.206 0.000 1.005 126 V HN 0.986 nan 8.190 nan 0.000 0.428 127 G N 1.961 110.749 108.800 -0.020 0.000 2.390 127 G HA2 0.307 4.269 3.960 0.003 0.000 0.270 127 G HA3 0.307 4.269 3.960 0.003 0.000 0.270 127 G C 0.452 175.264 174.900 -0.146 0.000 1.211 127 G CA -0.120 44.888 45.100 -0.154 0.000 0.842 127 G HN 1.141 nan 8.290 nan 0.000 0.519 128 W N 1.847 123.184 121.300 0.061 0.000 2.296 128 W HA -0.271 4.390 4.660 0.003 0.000 0.296 128 W C 1.561 178.102 176.519 0.036 0.000 1.220 128 W CA 1.418 58.797 57.345 0.057 0.000 1.223 128 W CB -0.312 29.176 29.460 0.047 0.000 1.139 128 W HN 0.636 nan 8.180 nan 0.000 0.534 129 E N 0.876 120.612 120.200 -0.775 0.000 2.114 129 E HA -0.218 4.133 4.350 0.003 0.000 0.199 129 E C 1.899 178.398 176.600 -0.169 0.000 1.008 129 E CA 1.926 58.022 56.400 -0.507 0.000 0.810 129 E CB -0.881 28.445 29.700 -0.623 0.000 0.739 129 E HN 0.499 nan 8.360 nan 0.000 0.456 130 L N -0.323 120.816 121.223 -0.141 0.000 2.769 130 L HA 0.318 4.660 4.340 0.003 0.000 0.240 130 L C 0.735 177.580 176.870 -0.041 0.000 1.163 130 L CA -0.311 54.481 54.840 -0.080 0.000 0.962 130 L CB 0.440 42.450 42.059 -0.082 0.000 1.258 130 L HN 0.004 nan 8.230 nan 0.000 0.513 131 A N -1.939 120.883 122.820 0.003 0.000 2.985 131 A HA 0.558 4.880 4.320 0.003 0.000 0.248 131 A C -1.282 176.289 177.584 -0.022 0.000 1.195 131 A CA -0.464 51.570 52.037 -0.005 0.000 0.798 131 A CB 0.097 19.194 19.000 0.161 0.000 1.376 131 A HN 0.064 nan 8.150 nan 0.000 0.574 132 Y N 0.825 121.187 120.300 0.103 0.000 2.683 132 Y HA 0.408 4.960 4.550 0.004 0.000 0.355 132 Y C 1.108 177.053 175.900 0.075 0.000 1.199 132 Y CA 1.048 59.164 58.100 0.027 0.000 1.654 132 Y CB -0.223 38.190 38.460 -0.079 0.000 1.361 132 Y HN 0.698 nan 8.280 nan 0.000 0.493 133 G N 2.228 111.170 108.800 0.238 0.000 2.513 133 G HA2 0.568 4.530 3.960 0.003 0.000 0.282 133 G HA3 0.568 4.530 3.960 0.003 0.000 0.282 133 G C -0.380 174.708 174.900 0.313 0.000 1.397 133 G CA -0.660 44.652 45.100 0.354 0.000 1.291 133 G HN 0.521 nan 8.290 nan 0.000 0.596 134 K N 0.771 121.259 120.400 0.147 0.000 2.901 134 K HA 0.005 4.327 4.320 0.003 0.000 0.269 134 K C 0.643 177.269 176.600 0.043 0.000 2.867 134 K CA -0.168 56.188 56.287 0.114 0.000 1.551 134 K CB 0.063 32.634 32.500 0.117 0.000 3.095 134 K HN 0.298 nan 8.250 nan 0.000 0.353 135 E N 0.779 121.013 120.200 0.056 0.000 2.601 135 E HA 0.222 4.574 4.350 0.003 0.000 0.219 135 E C 0.213 176.783 176.600 -0.050 0.000 0.964 135 E CA 0.665 57.116 56.400 0.085 0.000 1.050 135 E CB 1.453 31.304 29.700 0.252 0.000 1.068 135 E HN 0.519 nan 8.360 nan 0.000 0.496 136 G N 2.859 111.588 108.800 -0.117 0.000 2.870 136 G HA2 -0.271 3.691 3.960 0.003 0.000 0.685 136 G HA3 -0.271 3.691 3.960 0.003 0.000 0.685 136 G C -0.099 174.410 174.900 -0.651 0.000 1.556 136 G CA -0.063 44.898 45.100 -0.231 0.000 1.042 136 G HN 0.229 nan 8.290 nan 0.000 0.592 137 N N -0.115 118.240 118.700 -0.576 0.000 2.399 137 N HA 0.504 5.245 4.740 0.003 0.000 0.250 137 N C 1.083 176.062 175.510 -0.885 0.000 1.272 137 N CA 0.239 52.831 53.050 -0.762 0.000 0.928 137 N CB 0.397 38.614 38.487 -0.450 0.000 1.158 137 N HN 0.392 nan 8.380 nan 0.000 0.463 138 F N -0.731 119.229 119.950 0.017 0.000 2.619 138 F HA 0.307 4.836 4.527 0.002 0.000 0.281 138 F C 1.790 177.594 175.800 0.008 0.000 1.065 138 F CA -0.451 57.551 58.000 0.004 0.000 1.304 138 F CB -0.052 38.959 39.000 0.018 0.000 1.059 138 F HN 0.279 nan 8.300 nan 0.000 0.648 139 S N -0.181 115.656 115.700 0.229 0.000 4.089 139 S HA 0.252 4.723 4.470 0.003 0.000 0.191 139 S C 1.090 175.761 174.600 0.119 0.000 0.964 139 S CA -0.231 58.021 58.200 0.087 0.000 1.612 139 S CB -0.539 62.607 63.200 -0.089 0.000 0.736 139 S HN 0.091 nan 8.310 nan 0.000 0.773 140 F N 2.760 122.742 119.950 0.054 0.000 2.442 140 F HA -0.214 4.315 4.527 0.004 0.000 0.279 140 F C -1.441 174.385 175.800 0.043 0.000 1.191 140 F CA 1.329 59.363 58.000 0.056 0.000 1.443 140 F CB -2.467 36.578 39.000 0.074 0.000 0.833 140 F HN 0.254 nan 8.300 nan 0.000 0.539 141 P HA 0.192 nan 4.420 nan 0.000 0.295 141 P C -1.141 176.052 177.300 -0.178 0.000 1.397 141 P CA -0.451 62.696 63.100 0.079 0.000 0.903 141 P CB 0.861 32.587 31.700 0.043 0.000 1.028 142 N N 3.024 121.668 118.700 -0.094 0.000 2.399 142 N HA 0.242 4.984 4.740 0.003 0.000 0.259 142 N C -0.908 174.409 175.510 -0.322 0.000 1.160 142 N CA -0.353 52.616 53.050 -0.135 0.000 0.946 142 N CB 0.334 38.828 38.487 0.011 0.000 1.156 142 N HN 0.041 nan 8.380 nan 0.000 0.489 143 V N 5.723 125.344 119.914 -0.487 0.000 2.444 143 V HA 0.423 4.544 4.120 0.003 0.000 0.294 143 V C -2.008 173.902 176.094 -0.307 0.000 1.022 143 V CA -1.733 60.234 62.300 -0.555 0.000 0.850 143 V CB 1.462 32.768 31.823 -0.862 0.000 0.992 143 V HN 0.659 nan 8.190 nan 0.000 0.426 144 P HA 0.190 nan 4.420 nan 0.000 0.271 144 P C -2.529 174.700 177.300 -0.119 0.000 1.216 144 P CA -1.325 61.703 63.100 -0.120 0.000 0.771 144 P CB 0.210 31.861 31.700 -0.082 0.000 0.864 145 P HA -0.103 nan 4.420 nan 0.000 0.264 145 P C 0.514 177.686 177.300 -0.214 0.000 1.173 145 P CA 0.596 63.619 63.100 -0.129 0.000 0.761 145 P CB 0.112 31.758 31.700 -0.089 0.000 0.794 146 M N -1.039 118.368 119.600 -0.322 0.000 2.405 146 M HA -0.242 4.240 4.480 0.003 0.000 0.181 146 M C -0.131 175.983 176.300 -0.310 0.000 0.878 146 M CA 0.733 55.599 55.300 -0.724 0.000 0.537 146 M CB -1.904 29.921 32.600 -1.292 0.000 1.090 146 M HN 0.467 nan 8.290 nan 0.000 0.874 147 A N 0.812 123.656 122.820 0.040 0.000 2.304 147 A HA 0.605 4.927 4.320 0.003 0.000 0.314 147 A C -0.285 177.469 177.584 0.283 0.000 1.187 147 A CA -0.787 51.327 52.037 0.130 0.000 0.810 147 A CB 0.859 19.891 19.000 0.052 0.000 1.183 147 A HN 0.433 nan 8.150 nan 0.000 0.487 148 D N 2.063 122.647 120.400 0.306 0.000 2.390 148 D HA 0.398 5.040 4.640 0.003 0.000 0.249 148 D C 0.137 176.563 176.300 0.209 0.000 1.144 148 D CA 0.619 54.785 54.000 0.276 0.000 0.880 148 D CB 0.835 41.781 40.800 0.244 0.000 1.182 148 D HN 0.447 nan 8.370 nan 0.000 0.451 149 L N 1.611 122.935 121.223 0.169 0.000 2.352 149 L HA 0.537 4.879 4.340 0.003 0.000 0.269 149 L C -0.370 176.519 176.870 0.031 0.000 1.034 149 L CA -1.185 53.701 54.840 0.076 0.000 0.806 149 L CB 1.009 43.017 42.059 -0.085 0.000 1.244 149 L HN 0.130 nan 8.230 nan 0.000 0.447 150 L N 1.933 123.171 121.223 0.024 0.000 2.406 150 L HA 0.459 4.801 4.340 0.003 0.000 0.270 150 L C -1.461 175.510 176.870 0.168 0.000 0.982 150 L CA -0.092 54.829 54.840 0.134 0.000 0.843 150 L CB 0.985 43.196 42.059 0.254 0.000 1.225 150 L HN 0.231 nan 8.230 nan 0.000 0.412 151 Y N 2.806 123.220 120.300 0.191 0.000 2.328 151 Y HA 0.440 4.992 4.550 0.004 0.000 0.337 151 Y C 0.341 176.371 175.900 0.217 0.000 1.008 151 Y CA -0.385 57.819 58.100 0.174 0.000 1.129 151 Y CB 1.397 39.880 38.460 0.037 0.000 1.185 151 Y HN 0.581 nan 8.280 nan 0.000 0.476 152 E N 3.594 124.085 120.200 0.484 0.000 2.081 152 E HA 0.511 4.862 4.350 0.003 0.000 0.281 152 E C -1.628 175.230 176.600 0.431 0.000 0.986 152 E CA -0.442 56.224 56.400 0.442 0.000 0.796 152 E CB 0.652 30.672 29.700 0.532 0.000 1.085 152 E HN 0.462 nan 8.360 nan 0.000 0.398 153 V N 4.529 124.638 119.914 0.324 0.000 2.495 153 V HA 0.341 4.463 4.120 0.003 0.000 0.298 153 V C -0.299 175.962 176.094 0.278 0.000 1.031 153 V CA -0.739 61.729 62.300 0.281 0.000 0.871 153 V CB 1.680 33.563 31.823 0.100 0.000 0.988 153 V HN 0.733 nan 8.190 nan 0.000 0.432 154 E N 3.027 123.409 120.200 0.303 0.000 2.235 154 E HA 0.460 4.812 4.350 0.003 0.000 0.252 154 E C -1.403 175.294 176.600 0.161 0.000 0.886 154 E CA -0.457 56.106 56.400 0.272 0.000 0.767 154 E CB 2.050 32.028 29.700 0.463 0.000 1.205 154 E HN 0.510 nan 8.360 nan 0.000 0.421 155 V N 6.593 126.578 119.914 0.120 0.000 2.470 155 V HA 0.065 4.187 4.120 0.003 0.000 0.276 155 V C 1.325 177.492 176.094 0.122 0.000 1.040 155 V CA 0.410 62.773 62.300 0.104 0.000 1.008 155 V CB 0.894 32.777 31.823 0.100 0.000 0.990 155 V HN 0.798 nan 8.190 nan 0.000 0.477 156 I N 3.539 124.186 120.570 0.128 0.000 2.339 156 I HA 0.287 4.459 4.170 0.003 0.000 0.245 156 I C 1.200 177.386 176.117 0.115 0.000 1.096 156 I CA 1.264 62.635 61.300 0.118 0.000 1.408 156 I CB 0.040 38.092 38.000 0.087 0.000 1.092 156 I HN 0.766 nan 8.210 nan 0.000 0.423 157 G N 0.005 108.911 108.800 0.178 0.000 2.451 157 G HA2 0.464 4.425 3.960 0.003 0.000 0.292 157 G HA3 0.464 4.425 3.960 0.003 0.000 0.292 157 G C -1.803 173.291 174.900 0.324 0.000 1.427 157 G CA -0.612 44.563 45.100 0.125 0.000 0.792 157 G HN 0.054 nan 8.290 nan 0.000 0.498 158 F N -0.792 119.277 119.950 0.198 0.000 2.588 158 F HA 0.815 5.343 4.527 0.003 0.000 0.310 158 F C -1.429 174.456 175.800 0.141 0.000 1.082 158 F CA -1.636 56.438 58.000 0.122 0.000 0.929 158 F CB 2.486 41.494 39.000 0.013 0.000 1.254 158 F HN 0.398 nan 8.300 nan 0.000 0.455 159 D N 2.070 122.674 120.400 0.340 0.000 2.453 159 D HA 0.251 4.893 4.640 0.003 0.000 0.238 159 D C -0.612 175.810 176.300 0.204 0.000 1.088 159 D CA -0.143 54.006 54.000 0.248 0.000 0.854 159 D CB 1.018 41.966 40.800 0.247 0.000 1.076 159 D HN 0.648 nan 8.370 nan 0.000 0.533 160 E N 1.062 121.402 120.200 0.234 0.000 2.392 160 E HA 0.234 4.585 4.350 0.003 0.000 0.256 160 E C 0.345 176.997 176.600 0.085 0.000 1.145 160 E CA -0.359 56.133 56.400 0.155 0.000 0.929 160 E CB 0.483 30.283 29.700 0.166 0.000 0.998 160 E HN 0.531 nan 8.360 nan 0.000 0.442 161 T N -0.080 114.506 114.554 0.053 0.000 2.899 161 T HA 0.200 4.552 4.350 0.003 0.000 0.295 161 T C 0.114 174.817 174.700 0.005 0.000 1.033 161 T CA -0.912 61.202 62.100 0.023 0.000 1.084 161 T CB 0.828 69.701 68.868 0.007 0.000 0.979 161 T HN 0.129 nan 8.240 nan 0.000 0.532 162 K N 1.525 121.924 120.400 -0.001 0.000 2.177 162 K HA 0.485 4.806 4.320 0.003 0.000 0.238 162 K C 0.411 176.999 176.600 -0.020 0.000 1.015 162 K CA -0.708 55.577 56.287 -0.003 0.000 0.922 162 K CB 0.960 33.464 32.500 0.007 0.000 1.127 162 K HN 0.979 nan 8.250 nan 0.000 0.469 163 E N -1.281 118.915 120.200 -0.007 0.000 2.408 163 E HA 0.611 4.963 4.350 0.003 0.000 0.275 163 E C -0.416 176.200 176.600 0.027 0.000 0.935 163 E CA -1.120 55.280 56.400 -0.000 0.000 0.775 163 E CB 1.757 31.451 29.700 -0.010 0.000 1.277 163 E HN 0.527 nan 8.360 nan 0.000 0.455 164 G N 1.366 110.193 108.800 0.044 0.000 2.710 164 G HA2 0.268 4.230 3.960 0.003 0.000 0.198 164 G HA3 0.268 4.230 3.960 0.003 0.000 0.198 164 G C -0.693 174.245 174.900 0.063 0.000 1.797 164 G CA -0.349 44.778 45.100 0.045 0.000 0.759 164 G HN 0.324 nan 8.290 nan 0.000 0.808 165 K N 0.476 120.913 120.400 0.061 0.000 2.270 165 K HA 0.563 4.885 4.320 0.003 0.000 0.255 165 K C 1.077 177.724 176.600 0.078 0.000 0.936 165 K CA -0.038 56.283 56.287 0.056 0.000 0.809 165 K CB 2.210 34.728 32.500 0.031 0.000 1.131 165 K HN 0.361 nan 8.250 nan 0.000 0.427 166 A N 3.343 126.201 122.820 0.063 0.000 1.826 166 A HA -0.343 3.979 4.320 0.003 0.000 0.267 166 A C 1.813 179.457 177.584 0.100 0.000 2.510 166 A CA 2.544 54.613 52.037 0.053 0.000 0.865 166 A CB -0.520 18.440 19.000 -0.067 0.000 0.830 166 A HN 0.818 nan 8.150 nan 0.000 0.508 167 R N -0.637 119.897 120.500 0.057 0.000 2.156 167 R HA 0.161 4.503 4.340 0.003 0.000 0.207 167 R C 1.394 177.728 176.300 0.057 0.000 1.040 167 R CA 0.747 56.886 56.100 0.064 0.000 1.013 167 R CB -0.409 29.921 30.300 0.049 0.000 0.931 167 R HN 0.506 nan 8.270 nan 0.000 0.465 168 S N 1.847 117.574 115.700 0.046 0.000 3.184 168 S HA -0.117 4.355 4.470 0.003 0.000 0.376 168 S C -0.212 174.409 174.600 0.035 0.000 1.163 168 S CA 0.508 58.730 58.200 0.036 0.000 1.314 168 S CB -0.526 62.693 63.200 0.031 0.000 0.962 168 S HN 0.447 nan 8.310 nan 0.000 0.543 169 D N 1.678 122.096 120.400 0.029 0.000 2.673 169 D HA -0.254 4.388 4.640 0.003 0.000 0.186 169 D C 0.278 176.590 176.300 0.021 0.000 1.079 169 D CA 1.518 55.531 54.000 0.022 0.000 1.050 169 D CB -1.426 39.384 40.800 0.017 0.000 1.118 169 D HN 0.640 nan 8.370 nan 0.000 0.426 170 M N 1.771 121.390 119.600 0.031 0.000 2.338 170 M HA 0.017 4.498 4.480 0.003 0.000 0.360 170 M C 1.121 177.437 176.300 0.026 0.000 1.547 170 M CA 0.898 56.213 55.300 0.025 0.000 1.001 170 M CB 0.656 33.282 32.600 0.044 0.000 2.008 170 M HN 0.189 nan 8.290 nan 0.000 0.464 171 T N 0.750 115.304 114.554 0.001 0.000 2.824 171 T HA 0.282 4.634 4.350 0.003 0.000 0.277 171 T C 1.071 175.777 174.700 0.009 0.000 0.975 171 T CA -0.556 61.538 62.100 -0.010 0.000 0.966 171 T CB 1.004 69.847 68.868 -0.040 0.000 1.054 171 T HN 0.574 nan 8.240 nan 0.000 0.533 172 V N 1.151 121.061 119.914 -0.007 0.000 2.252 172 V HA -0.221 3.901 4.120 0.003 0.000 0.249 172 V C 2.426 178.538 176.094 0.030 0.000 1.056 172 V CA 2.726 65.085 62.300 0.098 0.000 1.022 172 V CB -1.204 30.557 31.823 -0.104 0.000 0.641 172 V HN 0.984 nan 8.190 nan 0.000 0.445 173 E N 0.338 120.455 120.200 -0.140 0.000 2.068 173 E HA -0.307 4.045 4.350 0.003 0.000 0.207 173 E C 2.060 178.539 176.600 -0.202 0.000 1.032 173 E CA 2.368 58.507 56.400 -0.434 0.000 0.839 173 E CB -0.474 28.957 29.700 -0.448 0.000 0.758 173 E HN 0.804 nan 8.360 nan 0.000 0.457 174 E N 0.181 120.308 120.200 -0.121 0.000 2.085 174 E HA -0.180 4.172 4.350 0.003 0.000 0.194 174 E C 2.104 178.597 176.600 -0.178 0.000 0.994 174 E CA 1.234 57.569 56.400 -0.108 0.000 0.801 174 E CB -0.064 29.587 29.700 -0.082 0.000 0.743 174 E HN 0.155 nan 8.360 nan 0.000 0.453 175 R N 0.161 120.566 120.500 -0.158 0.000 2.080 175 R HA -0.129 4.212 4.340 0.003 0.000 0.236 175 R C 2.442 178.561 176.300 -0.303 0.000 1.137 175 R CA 1.597 57.531 56.100 -0.276 0.000 0.943 175 R CB -0.512 29.667 30.300 -0.202 0.000 0.846 175 R HN 0.226 nan 8.270 nan 0.000 0.431 176 I N -0.102 120.412 120.570 -0.093 0.000 2.179 176 I HA -0.176 3.995 4.170 0.003 0.000 0.242 176 I C 2.586 178.696 176.117 -0.012 0.000 1.088 176 I CA 1.488 62.796 61.300 0.013 0.000 1.357 176 I CB -0.737 37.425 38.000 0.270 0.000 1.051 176 I HN 0.334 nan 8.210 nan 0.000 0.409 177 G N 0.515 109.340 108.800 0.042 0.000 2.422 177 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 177 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 177 G C 1.852 176.678 174.900 -0.123 0.000 1.146 177 G CA 0.874 45.975 45.100 0.002 0.000 0.769 177 G HN 0.496 nan 8.290 nan 0.000 0.547 178 A N 1.228 123.887 122.820 -0.267 0.000 1.873 178 A HA 0.336 4.658 4.320 0.003 0.000 0.215 178 A C 2.844 180.244 177.584 -0.308 0.000 1.186 178 A CA 2.130 53.919 52.037 -0.414 0.000 0.616 178 A CB -0.891 17.535 19.000 -0.957 0.000 0.823 178 A HN 0.788 nan 8.150 nan 0.000 0.442 179 A N -0.119 122.520 122.820 -0.303 0.000 1.940 179 A HA -0.245 4.077 4.320 0.003 0.000 0.219 179 A C 1.852 179.393 177.584 -0.072 0.000 1.176 179 A CA 2.352 54.342 52.037 -0.078 0.000 0.631 179 A CB -0.696 18.258 19.000 -0.077 0.000 0.814 179 A HN 0.538 nan 8.150 nan 0.000 0.446 180 D N -1.132 119.213 120.400 -0.091 0.000 2.149 180 D HA -0.080 4.562 4.640 0.003 0.000 0.201 180 D C 2.215 178.460 176.300 -0.091 0.000 0.972 180 D CA 1.021 54.970 54.000 -0.085 0.000 0.835 180 D CB -0.098 40.648 40.800 -0.090 0.000 0.966 180 D HN 0.415 nan 8.370 nan 0.000 0.476 181 R N -0.224 120.222 120.500 -0.090 0.000 2.070 181 R HA 0.045 4.387 4.340 0.003 0.000 0.232 181 R C 2.403 178.659 176.300 -0.073 0.000 1.138 181 R CA 1.073 57.131 56.100 -0.071 0.000 0.936 181 R CB -0.163 30.103 30.300 -0.056 0.000 0.839 181 R HN 0.120 nan 8.270 nan 0.000 0.429 182 R N 0.704 121.169 120.500 -0.058 0.000 2.293 182 R HA -0.117 4.225 4.340 0.003 0.000 0.219 182 R C 2.146 178.341 176.300 -0.174 0.000 1.091 182 R CA 0.941 57.003 56.100 -0.064 0.000 1.004 182 R CB -0.029 30.296 30.300 0.041 0.000 0.865 182 R HN 0.189 nan 8.270 nan 0.000 0.469 183 K N 0.784 121.082 120.400 -0.169 0.000 2.044 183 K HA -0.054 4.268 4.320 0.003 0.000 0.204 183 K C 1.906 178.328 176.600 -0.296 0.000 1.049 183 K CA 0.898 57.029 56.287 -0.259 0.000 0.945 183 K CB 0.099 32.531 32.500 -0.113 0.000 0.724 183 K HN 0.032 nan 8.250 nan 0.000 0.440 184 M N 1.349 120.850 119.600 -0.164 0.000 2.065 184 M HA -0.207 4.274 4.480 0.003 0.000 0.259 184 M C 1.962 178.187 176.300 -0.125 0.000 1.071 184 M CA 1.770 57.001 55.300 -0.114 0.000 1.109 184 M CB -0.608 31.948 32.600 -0.074 0.000 1.313 184 M HN 0.240 nan 8.290 nan 0.000 0.408 185 D N 0.255 120.584 120.400 -0.119 0.000 2.157 185 D HA -0.181 4.461 4.640 0.003 0.000 0.191 185 D C 1.839 178.058 176.300 -0.134 0.000 1.004 185 D CA 2.059 56.002 54.000 -0.094 0.000 0.854 185 D CB -0.205 40.547 40.800 -0.079 0.000 0.936 185 D HN 0.488 nan 8.370 nan 0.000 0.446 186 G N -0.362 108.259 108.800 -0.299 0.000 2.712 186 G HA2 -0.129 3.833 3.960 0.003 0.000 0.212 186 G HA3 -0.129 3.833 3.960 0.003 0.000 0.212 186 G C 1.439 176.156 174.900 -0.304 0.000 1.142 186 G CA 0.010 44.859 45.100 -0.418 0.000 0.789 186 G HN 0.341 nan 8.290 nan 0.000 0.535 187 N N 0.128 118.697 118.700 -0.218 0.000 2.331 187 N HA -0.079 4.663 4.740 0.003 0.000 0.180 187 N C 2.249 177.841 175.510 0.136 0.000 1.019 187 N CA 0.775 53.852 53.050 0.045 0.000 0.881 187 N CB 0.064 38.562 38.487 0.017 0.000 0.972 187 N HN 0.289 nan 8.380 nan 0.000 0.435 188 S N 1.014 116.753 115.700 0.066 0.000 2.362 188 S HA 0.092 4.564 4.470 0.003 0.000 0.221 188 S C 1.508 176.177 174.600 0.116 0.000 1.032 188 S CA 0.438 58.686 58.200 0.081 0.000 0.973 188 S CB -0.114 63.110 63.200 0.041 0.000 0.849 188 S HN 0.203 nan 8.310 nan 0.000 0.465 189 L N 0.996 122.289 121.223 0.117 0.000 2.786 189 L HA 0.217 4.559 4.340 0.003 0.000 0.250 189 L C -0.128 176.897 176.870 0.259 0.000 1.151 189 L CA 0.291 55.215 54.840 0.140 0.000 0.910 189 L CB -0.694 41.434 42.059 0.115 0.000 1.082 189 L HN 0.369 nan 8.230 nan 0.000 0.433 190 F N -0.121 119.882 119.950 0.088 0.000 2.991 190 F HA 0.283 4.812 4.527 0.003 0.000 0.355 190 F C -0.258 175.587 175.800 0.075 0.000 1.262 190 F CA -0.611 57.448 58.000 0.099 0.000 1.127 190 F CB 0.625 39.734 39.000 0.182 0.000 1.447 190 F HN -0.274 nan 8.300 nan 0.000 0.584 191 K N 3.112 123.430 120.400 -0.137 0.000 2.999 191 K HA 0.171 4.493 4.320 0.003 0.000 0.255 191 K C 1.110 177.549 176.600 -0.269 0.000 1.659 191 K CA 0.480 56.732 56.287 -0.059 0.000 1.029 191 K CB -0.537 31.973 32.500 0.016 0.000 2.182 191 K HN 0.590 nan 8.250 nan 0.000 0.396 192 E N 2.112 122.200 120.200 -0.188 0.000 2.122 192 E HA -0.074 4.278 4.350 0.003 0.000 0.190 192 E C 0.305 176.749 176.600 -0.260 0.000 0.977 192 E CA 0.579 56.873 56.400 -0.177 0.000 0.820 192 E CB 0.170 29.816 29.700 -0.090 0.000 0.770 192 E HN 0.372 nan 8.360 nan 0.000 0.462 193 E N -0.193 119.848 120.200 -0.265 0.000 2.405 193 E HA 0.090 4.442 4.350 0.003 0.000 0.253 193 E C -0.126 176.189 176.600 -0.475 0.000 1.257 193 E CA -0.519 55.731 56.400 -0.250 0.000 0.960 193 E CB 0.526 30.139 29.700 -0.146 0.000 1.077 193 E HN -0.155 nan 8.360 nan 0.000 0.512 194 K N 0.933 121.147 120.400 -0.309 0.000 2.826 194 K HA 0.195 4.517 4.320 0.003 0.000 0.206 194 K C -0.362 176.257 176.600 0.032 0.000 1.116 194 K CA -0.763 55.363 56.287 -0.269 0.000 1.045 194 K CB -0.132 32.292 32.500 -0.127 0.000 0.758 194 K HN 0.494 nan 8.250 nan 0.000 0.465 195 L N 2.993 124.236 121.223 0.033 0.000 2.714 195 L HA -0.201 4.141 4.340 0.003 0.000 0.301 195 L C 1.481 178.440 176.870 0.148 0.000 1.248 195 L CA 1.083 55.977 54.840 0.090 0.000 0.885 195 L CB 0.640 42.756 42.059 0.095 0.000 1.143 195 L HN 0.503 nan 8.230 nan 0.000 0.500 196 E N 1.775 122.032 120.200 0.094 0.000 2.158 196 E HA -0.154 4.197 4.350 0.003 0.000 0.191 196 E C 1.236 177.898 176.600 0.103 0.000 0.982 196 E CA 1.144 57.598 56.400 0.089 0.000 0.823 196 E CB -0.220 29.510 29.700 0.050 0.000 0.766 196 E HN 0.843 nan 8.360 nan 0.000 0.468 197 E N 1.297 121.550 120.200 0.088 0.000 2.130 197 E HA -0.264 4.088 4.350 0.003 0.000 0.196 197 E C 2.116 178.778 176.600 0.104 0.000 0.998 197 E CA 1.362 57.807 56.400 0.075 0.000 0.806 197 E CB -0.241 29.492 29.700 0.056 0.000 0.738 197 E HN 0.462 nan 8.360 nan 0.000 0.459 198 A N 1.726 124.649 122.820 0.172 0.000 1.834 198 A HA -0.284 4.038 4.320 0.003 0.000 0.216 198 A C 2.217 180.036 177.584 0.391 0.000 1.203 198 A CA 1.914 54.105 52.037 0.257 0.000 0.621 198 A CB -0.813 18.478 19.000 0.485 0.000 0.841 198 A HN 0.333 nan 8.150 nan 0.000 0.446 199 M N -0.928 118.909 119.600 0.395 0.000 2.103 199 M HA -0.346 4.136 4.480 0.003 0.000 0.255 199 M C 2.345 178.774 176.300 0.214 0.000 1.074 199 M CA 2.618 58.087 55.300 0.280 0.000 1.090 199 M CB -0.359 32.289 32.600 0.079 0.000 1.325 199 M HN 0.638 nan 8.290 nan 0.000 0.403 200 Q N -0.541 119.336 119.800 0.129 0.000 2.181 200 Q HA -0.218 4.123 4.340 0.003 0.000 0.205 200 Q C 1.913 177.938 176.000 0.042 0.000 0.980 200 Q CA 1.567 57.411 55.803 0.068 0.000 0.862 200 Q CB 0.079 28.844 28.738 0.045 0.000 0.905 200 Q HN 0.635 nan 8.270 nan 0.000 0.429 201 Q N -1.286 118.525 119.800 0.018 0.000 2.331 201 Q HA -0.076 4.266 4.340 0.003 0.000 0.203 201 Q C 1.462 177.399 176.000 -0.105 0.000 0.944 201 Q CA 0.795 56.558 55.803 -0.068 0.000 0.892 201 Q CB 0.034 28.690 28.738 -0.137 0.000 0.983 201 Q HN 0.538 nan 8.270 nan 0.000 0.482 202 Y N 1.504 121.789 120.300 -0.026 0.000 2.220 202 Y HA -0.125 4.427 4.550 0.003 0.000 0.291 202 Y C 2.225 178.115 175.900 -0.016 0.000 1.129 202 Y CA 1.111 59.187 58.100 -0.041 0.000 1.161 202 Y CB 0.148 38.556 38.460 -0.087 0.000 0.997 202 Y HN 0.185 nan 8.280 nan 0.000 0.522 203 E N -0.315 119.975 120.200 0.150 0.000 2.153 203 E HA -0.212 4.140 4.350 0.003 0.000 0.194 203 E C 1.985 178.605 176.600 0.033 0.000 0.988 203 E CA 1.302 57.760 56.400 0.096 0.000 0.811 203 E CB -0.209 29.534 29.700 0.072 0.000 0.746 203 E HN 0.538 nan 8.360 nan 0.000 0.466 204 M N 0.114 119.711 119.600 -0.004 0.000 2.349 204 M HA -0.027 4.454 4.480 0.003 0.000 0.266 204 M C 2.390 178.683 176.300 -0.011 0.000 1.076 204 M CA 0.676 55.928 55.300 -0.080 0.000 1.126 204 M CB -0.064 32.479 32.600 -0.094 0.000 1.392 204 M HN 0.117 nan 8.290 nan 0.000 0.440 205 A N 1.574 124.424 122.820 0.049 0.000 1.845 205 A HA -0.155 4.166 4.320 0.003 0.000 0.215 205 A C 1.983 179.606 177.584 0.065 0.000 1.195 205 A CA 1.373 53.464 52.037 0.089 0.000 0.616 205 A CB -0.707 18.305 19.000 0.020 0.000 0.832 205 A HN 0.353 nan 8.150 nan 0.000 0.443 206 I N 0.269 120.861 120.570 0.036 0.000 2.118 206 I HA -0.311 3.861 4.170 0.003 0.000 0.241 206 I C 2.916 179.032 176.117 -0.003 0.000 1.070 206 I CA 1.749 63.063 61.300 0.023 0.000 1.327 206 I CB -1.808 36.244 38.000 0.087 0.000 1.034 206 I HN 0.370 nan 8.210 nan 0.000 0.405 207 A N -0.218 122.580 122.820 -0.036 0.000 2.084 207 A HA -0.238 4.083 4.320 0.003 0.000 0.221 207 A C 2.236 179.720 177.584 -0.166 0.000 1.161 207 A CA 1.419 53.392 52.037 -0.108 0.000 0.653 207 A CB -0.922 17.976 19.000 -0.169 0.000 0.802 207 A HN 0.465 nan 8.150 nan 0.000 0.457 208 Y N -0.153 120.065 120.300 -0.137 0.000 2.176 208 Y HA 0.041 4.593 4.550 0.003 0.000 0.291 208 Y C 1.517 177.185 175.900 -0.386 0.000 1.122 208 Y CA 1.134 59.105 58.100 -0.214 0.000 1.128 208 Y CB -0.051 38.270 38.460 -0.232 0.000 1.005 208 Y HN 0.372 nan 8.280 nan 0.000 0.509 209 M N 0.233 119.656 119.600 -0.296 0.000 2.103 209 M HA 0.589 5.071 4.480 0.003 0.000 0.350 209 M C -0.166 176.104 176.300 -0.049 0.000 1.100 209 M CA -0.246 54.688 55.300 -0.610 0.000 1.042 209 M CB 0.889 33.049 32.600 -0.733 0.000 1.368 209 M HN 0.037 nan 8.290 nan 0.000 0.404 210 G N 1.624 110.490 108.800 0.110 0.000 2.932 210 G HA2 0.396 4.357 3.960 0.003 0.000 0.283 210 G HA3 0.396 4.357 3.960 0.003 0.000 0.283 210 G C 0.253 175.288 174.900 0.225 0.000 1.336 210 G CA -0.494 44.697 45.100 0.151 0.000 1.056 210 G HN 0.762 nan 8.290 nan 0.000 0.522 211 D N 0.333 120.830 120.400 0.161 0.000 2.248 211 D HA -0.256 4.386 4.640 0.003 0.000 0.189 211 D C 1.059 177.469 176.300 0.184 0.000 1.011 211 D CA 1.941 56.032 54.000 0.152 0.000 0.868 211 D CB -0.302 40.552 40.800 0.090 0.000 0.931 211 D HN 0.276 nan 8.370 nan 0.000 0.449 212 D N 0.151 120.651 120.400 0.166 0.000 2.078 212 D HA -0.100 4.542 4.640 0.003 0.000 0.193 212 D C 1.857 178.297 176.300 0.234 0.000 0.990 212 D CA 0.534 54.637 54.000 0.172 0.000 0.827 212 D CB -0.888 39.989 40.800 0.128 0.000 0.975 212 D HN 0.268 nan 8.370 nan 0.000 0.451 213 F N 1.541 121.549 119.950 0.097 0.000 2.015 213 F HA -0.299 4.230 4.527 0.003 0.000 0.297 213 F C 2.269 178.114 175.800 0.076 0.000 1.141 213 F CA 1.692 59.736 58.000 0.074 0.000 1.192 213 F CB -0.294 38.743 39.000 0.061 0.000 0.957 213 F HN -0.182 nan 8.300 nan 0.000 0.491 214 M N -0.304 119.436 119.600 0.233 0.000 2.143 214 M HA -0.253 4.229 4.480 0.003 0.000 0.258 214 M C 2.221 178.516 176.300 -0.010 0.000 1.071 214 M CA 1.626 56.978 55.300 0.088 0.000 1.088 214 M CB -2.018 30.714 32.600 0.219 0.000 1.360 214 M HN 0.421 nan 8.290 nan 0.000 0.404 215 F N 2.119 122.048 119.950 -0.034 0.000 2.075 215 F HA -0.204 4.325 4.527 0.003 0.000 0.297 215 F C 1.974 177.735 175.800 -0.065 0.000 1.113 215 F CA 1.563 59.545 58.000 -0.030 0.000 1.218 215 F CB -0.385 38.613 39.000 -0.004 0.000 0.984 215 F HN 0.359 nan 8.300 nan 0.000 0.472 216 Q N 1.411 121.119 119.800 -0.153 0.000 3.207 216 Q HA 0.344 4.686 4.340 0.003 0.000 0.335 216 Q C -1.333 174.481 176.000 -0.310 0.000 1.374 216 Q CA -0.156 55.514 55.803 -0.223 0.000 1.023 216 Q CB 0.076 28.807 28.738 -0.013 0.000 1.576 216 Q HN 0.362 nan 8.270 nan 0.000 0.515 217 L N 2.141 123.152 121.223 -0.353 0.000 2.393 217 L HA 0.628 4.970 4.340 0.003 0.000 0.260 217 L C -1.379 175.332 176.870 -0.264 0.000 1.002 217 L CA -1.064 53.491 54.840 -0.475 0.000 0.818 217 L CB 2.129 43.886 42.059 -0.503 0.000 1.369 217 L HN 0.409 nan 8.230 nan 0.000 0.412 218 Y N 0.659 120.892 120.300 -0.112 0.000 2.609 218 Y HA 0.794 5.345 4.550 0.003 0.000 0.336 218 Y C 0.476 176.408 175.900 0.053 0.000 1.129 218 Y CA -0.888 57.179 58.100 -0.055 0.000 1.040 218 Y CB 0.367 38.777 38.460 -0.083 0.000 1.310 218 Y HN 0.946 nan 8.280 nan 0.000 0.460 219 G N 1.989 110.911 108.800 0.204 0.000 2.578 219 G HA2 -0.461 3.501 3.960 0.003 0.000 0.313 219 G HA3 -0.461 3.501 3.960 0.003 0.000 0.313 219 G C 0.888 175.830 174.900 0.069 0.000 1.324 219 G CA 0.975 46.165 45.100 0.149 0.000 0.955 219 G HN 1.153 nan 8.290 nan 0.000 0.541 220 K N -0.518 119.904 120.400 0.036 0.000 2.242 220 K HA -0.158 4.163 4.320 0.003 0.000 0.206 220 K C 2.234 178.766 176.600 -0.114 0.000 1.045 220 K CA 2.854 59.101 56.287 -0.067 0.000 0.930 220 K CB -0.681 31.744 32.500 -0.124 0.000 0.726 220 K HN 0.640 nan 8.250 nan 0.000 0.462 221 Y N 0.310 120.557 120.300 -0.089 0.000 2.163 221 Y HA -0.142 4.410 4.550 0.003 0.000 0.288 221 Y C 2.714 178.550 175.900 -0.107 0.000 1.136 221 Y CA 1.963 59.983 58.100 -0.133 0.000 1.147 221 Y CB -0.268 37.930 38.460 -0.437 0.000 0.987 221 Y HN 0.275 nan 8.280 nan 0.000 0.509 222 Q N 0.551 120.356 119.800 0.009 0.000 2.084 222 Q HA -0.229 4.112 4.340 0.003 0.000 0.202 222 Q C 1.214 177.226 176.000 0.019 0.000 0.978 222 Q CA 2.138 57.934 55.803 -0.011 0.000 0.844 222 Q CB -0.135 28.586 28.738 -0.029 0.000 0.898 222 Q HN 0.440 nan 8.270 nan 0.000 0.426 223 D N -0.056 120.346 120.400 0.003 0.000 2.123 223 D HA -0.177 4.465 4.640 0.003 0.000 0.196 223 D C 1.865 178.155 176.300 -0.016 0.000 0.992 223 D CA 1.271 55.264 54.000 -0.011 0.000 0.833 223 D CB -0.027 40.753 40.800 -0.033 0.000 0.954 223 D HN 0.251 nan 8.370 nan 0.000 0.455 224 M N 0.258 119.848 119.600 -0.016 0.000 2.159 224 M HA -0.038 4.444 4.480 0.003 0.000 0.263 224 M C 2.204 178.523 176.300 0.031 0.000 1.063 224 M CA 0.977 56.259 55.300 -0.030 0.000 1.110 224 M CB -0.970 31.615 32.600 -0.025 0.000 1.374 224 M HN 0.053 nan 8.290 nan 0.000 0.411 225 A N 0.091 122.974 122.820 0.106 0.000 1.872 225 A HA -0.080 4.241 4.320 0.003 0.000 0.214 225 A C 2.225 179.849 177.584 0.067 0.000 1.187 225 A CA 1.042 53.164 52.037 0.142 0.000 0.614 225 A CB -0.895 18.285 19.000 0.301 0.000 0.826 225 A HN 0.458 nan 8.150 nan 0.000 0.442 226 L N -0.487 120.767 121.223 0.051 0.000 2.187 226 L HA -0.210 4.131 4.340 0.003 0.000 0.213 226 L C 2.878 179.747 176.870 -0.001 0.000 1.100 226 L CA 0.932 55.786 54.840 0.023 0.000 0.765 226 L CB -0.421 41.652 42.059 0.023 0.000 0.904 226 L HN 0.441 nan 8.230 nan 0.000 0.437 227 A N -1.121 121.692 122.820 -0.011 0.000 2.119 227 A HA -0.027 4.295 4.320 0.003 0.000 0.217 227 A C 2.198 179.762 177.584 -0.033 0.000 1.153 227 A CA 1.210 53.229 52.037 -0.031 0.000 0.692 227 A CB -0.179 18.788 19.000 -0.056 0.000 0.799 227 A HN 0.228 nan 8.150 nan 0.000 0.458 228 V N -1.112 118.786 119.914 -0.028 0.000 3.212 228 V HA -0.001 4.121 4.120 0.003 0.000 0.244 228 V C 2.227 178.298 176.094 -0.039 0.000 1.151 228 V CA 1.561 63.841 62.300 -0.032 0.000 1.119 228 V CB 0.107 31.910 31.823 -0.033 0.000 0.838 228 V HN 0.632 nan 8.190 nan 0.000 0.470 229 K N 0.624 120.992 120.400 -0.053 0.000 2.005 229 K HA -0.120 4.201 4.320 0.003 0.000 0.206 229 K C 2.022 178.505 176.600 -0.196 0.000 1.044 229 K CA 1.611 57.815 56.287 -0.137 0.000 0.942 229 K CB -0.152 32.278 32.500 -0.117 0.000 0.727 229 K HN 0.318 nan 8.250 nan 0.000 0.439 230 N N 0.858 119.504 118.700 -0.090 0.000 2.061 230 N HA -0.126 4.616 4.740 0.003 0.000 0.193 230 N C -1.247 174.274 175.510 0.017 0.000 1.030 230 N CA 1.711 54.752 53.050 -0.015 0.000 0.856 230 N CB -1.415 37.090 38.487 0.031 0.000 1.023 230 N HN 0.266 nan 8.380 nan 0.000 0.424 231 P HA -0.013 nan 4.420 nan 0.000 0.214 231 P C 1.452 178.760 177.300 0.013 0.000 1.162 231 P CA 0.775 63.883 63.100 0.014 0.000 0.879 231 P CB -0.119 31.587 31.700 0.009 0.000 0.786 232 C N -1.569 117.746 119.300 0.025 0.000 2.409 232 C HA -0.154 4.308 4.460 0.003 0.000 0.305 232 C C 2.265 177.289 174.990 0.056 0.000 1.488 232 C CA 1.063 60.142 59.018 0.103 0.000 1.765 232 C CB -2.544 25.242 27.740 0.077 0.000 1.649 232 C HN 0.263 nan 8.230 nan 0.000 0.581 233 H N -1.321 117.741 119.070 -0.013 0.000 2.379 233 H HA 0.119 4.677 4.556 0.003 0.000 0.308 233 H C 2.088 177.339 175.328 -0.129 0.000 1.047 233 H CA 0.800 56.841 56.048 -0.012 0.000 1.371 233 H CB 0.027 29.848 29.762 0.098 0.000 1.449 233 H HN 0.278 nan 8.280 nan 0.000 0.564 234 L N 0.881 122.134 121.223 0.050 0.000 2.349 234 L HA -0.165 4.177 4.340 0.003 0.000 0.220 234 L C 1.502 178.246 176.870 -0.211 0.000 1.130 234 L CA 0.737 55.550 54.840 -0.045 0.000 0.791 234 L CB -0.372 41.690 42.059 0.005 0.000 0.918 234 L HN 0.405 nan 8.230 nan 0.000 0.444 235 N N 0.119 118.610 118.700 -0.349 0.000 2.446 235 N HA 0.057 4.799 4.740 0.003 0.000 0.179 235 N C 1.788 176.644 175.510 -1.091 0.000 1.054 235 N CA 0.757 53.331 53.050 -0.793 0.000 0.905 235 N CB 0.531 38.520 38.487 -0.831 0.000 0.973 235 N HN 0.400 nan 8.380 nan 0.000 0.448 236 I N 0.420 120.559 120.570 -0.718 0.000 3.228 236 I HA -0.008 4.164 4.170 0.003 0.000 0.279 236 I C 2.061 177.857 176.117 -0.535 0.000 1.221 236 I CA -0.018 60.891 61.300 -0.651 0.000 1.458 236 I CB 0.057 37.695 38.000 -0.605 0.000 1.105 236 I HN -0.033 nan 8.210 nan 0.000 0.445 237 A N 1.325 123.892 122.820 -0.422 0.000 1.823 237 A HA -0.166 4.156 4.320 0.003 0.000 0.214 237 A C 2.507 179.974 177.584 -0.194 0.000 1.227 237 A CA 1.795 53.682 52.037 -0.249 0.000 0.616 237 A CB -1.183 17.739 19.000 -0.130 0.000 0.874 237 A HN 0.343 nan 8.150 nan 0.000 0.455 238 A N -1.531 121.207 122.820 -0.137 0.000 2.042 238 A HA -0.257 4.065 4.320 0.003 0.000 0.222 238 A C 2.189 179.812 177.584 0.065 0.000 1.167 238 A CA 1.832 53.859 52.037 -0.016 0.000 0.649 238 A CB -1.488 17.582 19.000 0.117 0.000 0.809 238 A HN 0.803 nan 8.150 nan 0.000 0.457 239 C N -1.290 117.991 119.300 -0.032 0.000 2.485 239 C HA 0.302 4.764 4.460 0.003 0.000 0.283 239 C C 1.966 176.942 174.990 -0.024 0.000 1.478 239 C CA 0.987 60.068 59.018 0.105 0.000 1.741 239 C CB -1.785 25.797 27.740 -0.264 0.000 1.675 239 C HN 0.605 nan 8.230 nan 0.000 0.573 240 L N -1.556 119.599 121.223 -0.114 0.000 2.713 240 L HA 0.274 4.616 4.340 0.003 0.000 0.223 240 L C 1.943 178.630 176.870 -0.305 0.000 1.040 240 L CA 0.235 54.973 54.840 -0.170 0.000 0.894 240 L CB -0.358 41.600 42.059 -0.169 0.000 1.361 240 L HN 0.054 nan 8.230 nan 0.000 0.490 241 I N 0.858 121.235 120.570 -0.321 0.000 2.761 241 I HA -0.241 3.931 4.170 0.003 0.000 0.266 241 I C 0.924 176.751 176.117 -0.483 0.000 1.239 241 I CA 1.306 62.301 61.300 -0.509 0.000 1.451 241 I CB -0.073 37.774 38.000 -0.254 0.000 1.096 241 I HN 0.197 nan 8.210 nan 0.000 0.465 242 K N 0.155 120.393 120.400 -0.270 0.000 2.826 242 K HA 0.349 4.671 4.320 0.003 0.000 0.206 242 K C 0.345 176.876 176.600 -0.115 0.000 1.116 242 K CA 0.064 56.257 56.287 -0.156 0.000 1.045 242 K CB 1.100 33.550 32.500 -0.084 0.000 0.758 242 K HN 0.219 nan 8.250 nan 0.000 0.465 243 L N 0.508 121.638 121.223 -0.155 0.000 3.259 243 L HA 0.155 4.497 4.340 0.003 0.000 0.292 243 L C -0.481 176.353 176.870 -0.059 0.000 1.219 243 L CA 0.109 54.902 54.840 -0.079 0.000 1.035 243 L CB 0.355 42.378 42.059 -0.061 0.000 1.424 243 L HN -0.020 nan 8.230 nan 0.000 0.603 244 K N 0.265 120.604 120.400 -0.101 0.000 3.291 244 K HA -0.159 4.163 4.320 0.003 0.000 0.290 244 K C -0.400 176.292 176.600 0.154 0.000 1.235 244 K CA 0.800 57.157 56.287 0.116 0.000 0.848 244 K CB -2.109 30.477 32.500 0.142 0.000 1.295 244 K HN 0.438 nan 8.250 nan 0.000 0.497 245 R N 0.526 120.983 120.500 -0.072 0.000 2.443 245 R HA 0.300 4.642 4.340 0.003 0.000 0.287 245 R C 0.239 176.514 176.300 -0.041 0.000 1.425 245 R CA -0.463 55.655 56.100 0.030 0.000 1.300 245 R CB 0.231 30.522 30.300 -0.014 0.000 1.129 245 R HN -0.010 nan 8.270 nan 0.000 0.577 246 Y N -0.286 120.000 120.300 -0.024 0.000 2.476 246 Y HA -0.016 4.536 4.550 0.003 0.000 0.283 246 Y C 1.859 177.738 175.900 -0.036 0.000 1.109 246 Y CA 0.287 58.365 58.100 -0.037 0.000 1.246 246 Y CB 0.070 38.500 38.460 -0.050 0.000 1.068 246 Y HN 0.466 nan 8.280 nan 0.000 0.552 247 D N 0.449 120.932 120.400 0.138 0.000 2.178 247 D HA -0.137 4.505 4.640 0.003 0.000 0.202 247 D C 1.582 177.904 176.300 0.035 0.000 0.974 247 D CA 1.198 55.233 54.000 0.059 0.000 0.841 247 D CB 0.126 40.948 40.800 0.037 0.000 0.953 247 D HN 0.364 nan 8.370 nan 0.000 0.478 248 E N -0.582 119.645 120.200 0.046 0.000 2.274 248 E HA -0.002 4.350 4.350 0.003 0.000 0.194 248 E C 1.778 178.449 176.600 0.118 0.000 0.996 248 E CA 0.609 57.044 56.400 0.060 0.000 0.840 248 E CB 0.092 29.830 29.700 0.065 0.000 0.772 248 E HN 0.340 nan 8.360 nan 0.000 0.491 249 A N 0.595 123.445 122.820 0.049 0.000 2.081 249 A HA 0.021 4.343 4.320 0.003 0.000 0.214 249 A C 1.949 179.542 177.584 0.015 0.000 1.158 249 A CA 0.277 52.326 52.037 0.020 0.000 0.724 249 A CB -0.161 18.790 19.000 -0.081 0.000 0.826 249 A HN 0.114 nan 8.150 nan 0.000 0.463 250 I N -0.663 119.910 120.570 0.004 0.000 2.716 250 I HA -0.047 4.125 4.170 0.003 0.000 0.259 250 I C 2.506 178.599 176.117 -0.039 0.000 1.172 250 I CA 0.880 62.168 61.300 -0.021 0.000 1.478 250 I CB -0.424 37.563 38.000 -0.022 0.000 1.104 250 I HN 0.340 nan 8.210 nan 0.000 0.439 251 G N 0.211 108.977 108.800 -0.058 0.000 2.394 251 G HA2 -0.209 3.753 3.960 0.003 0.000 0.215 251 G HA3 -0.209 3.753 3.960 0.003 0.000 0.215 251 G C 1.360 176.128 174.900 -0.220 0.000 1.165 251 G CA 0.574 45.590 45.100 -0.139 0.000 0.784 251 G HN 0.346 nan 8.290 nan 0.000 0.535 252 H N -0.478 118.487 119.070 -0.174 0.000 2.352 252 H HA -0.070 4.487 4.556 0.003 0.000 0.299 252 H C 2.625 177.843 175.328 -0.183 0.000 1.097 252 H CA 1.623 57.501 56.048 -0.284 0.000 1.311 252 H CB -0.222 29.390 29.762 -0.250 0.000 1.377 252 H HN 0.350 nan 8.280 nan 0.000 0.504 253 C N 0.665 119.971 119.300 0.009 0.000 2.419 253 C HA -0.089 4.372 4.460 0.003 0.000 0.283 253 C C 2.294 177.284 174.990 -0.001 0.000 1.373 253 C CA 0.625 59.651 59.018 0.013 0.000 1.781 253 C CB -0.637 27.103 27.740 -0.000 0.000 1.886 253 C HN 0.626 nan 8.230 nan 0.000 0.520 254 N N 1.191 119.868 118.700 -0.039 0.000 2.171 254 N HA 0.039 4.781 4.740 0.003 0.000 0.184 254 N C 1.551 177.047 175.510 -0.022 0.000 1.021 254 N CA 1.059 54.088 53.050 -0.034 0.000 0.854 254 N CB -0.413 38.041 38.487 -0.055 0.000 0.994 254 N HN 0.458 nan 8.380 nan 0.000 0.426 255 I N 0.590 121.123 120.570 -0.062 0.000 2.151 255 I HA -0.255 3.917 4.170 0.003 0.000 0.243 255 I C 2.007 178.179 176.117 0.093 0.000 1.080 255 I CA 0.987 62.287 61.300 0.000 0.000 1.339 255 I CB -0.317 37.652 38.000 -0.052 0.000 1.039 255 I HN -0.071 nan 8.210 nan 0.000 0.409 256 V N 0.908 120.895 119.914 0.122 0.000 2.270 256 V HA -0.229 3.893 4.120 0.003 0.000 0.245 256 V C 2.173 178.313 176.094 0.077 0.000 1.043 256 V CA 1.460 63.839 62.300 0.131 0.000 1.014 256 V CB -0.484 31.425 31.823 0.143 0.000 0.645 256 V HN 0.381 nan 8.190 nan 0.000 0.447 257 L N 1.116 122.372 121.223 0.055 0.000 2.642 257 L HA -0.099 4.243 4.340 0.003 0.000 0.236 257 L C 2.291 179.183 176.870 0.037 0.000 1.169 257 L CA 1.467 56.333 54.840 0.043 0.000 0.851 257 L CB -0.951 41.128 42.059 0.034 0.000 0.968 257 L HN 0.632 nan 8.230 nan 0.000 0.453 258 T N -5.824 108.754 114.554 0.040 0.000 3.037 258 T HA 0.036 4.388 4.350 0.003 0.000 0.252 258 T C 1.583 176.307 174.700 0.040 0.000 1.073 258 T CA -0.063 62.058 62.100 0.035 0.000 1.091 258 T CB 0.234 69.122 68.868 0.033 0.000 0.935 258 T HN 0.110 nan 8.240 nan 0.000 0.488 259 E N 2.232 122.461 120.200 0.048 0.000 2.250 259 E HA 0.055 4.407 4.350 0.003 0.000 0.192 259 E C 0.570 177.193 176.600 0.037 0.000 0.986 259 E CA 0.707 57.134 56.400 0.045 0.000 0.849 259 E CB 0.211 29.943 29.700 0.053 0.000 0.797 259 E HN 0.914 nan 8.360 nan 0.000 0.482 260 E N 0.850 121.073 120.200 0.039 0.000 2.850 260 E HA 0.041 4.392 4.350 0.003 0.000 0.368 260 E C 0.087 176.708 176.600 0.036 0.000 1.116 260 E CA -0.090 56.330 56.400 0.033 0.000 0.787 260 E CB -0.020 29.698 29.700 0.031 0.000 1.561 260 E HN -0.076 nan 8.360 nan 0.000 0.381 261 E N 2.129 122.350 120.200 0.034 0.000 2.516 261 E HA -0.199 4.153 4.350 0.003 0.000 0.206 261 E C 0.753 177.376 176.600 0.038 0.000 1.107 261 E CA 0.464 56.886 56.400 0.036 0.000 0.903 261 E CB -0.109 29.609 29.700 0.031 0.000 0.838 261 E HN 0.347 nan 8.360 nan 0.000 0.574 262 K N 1.256 121.677 120.400 0.035 0.000 2.007 262 K HA -0.092 4.230 4.320 0.003 0.000 0.206 262 K C 1.064 177.688 176.600 0.041 0.000 1.047 262 K CA 0.100 56.407 56.287 0.034 0.000 0.937 262 K CB -1.166 31.350 32.500 0.026 0.000 0.718 262 K HN 0.099 nan 8.250 nan 0.000 0.438 263 N N 3.643 122.370 118.700 0.044 0.000 2.047 263 N HA -0.105 4.637 4.740 0.003 0.000 0.292 263 N C -1.577 173.975 175.510 0.070 0.000 1.356 263 N CA -0.340 52.742 53.050 0.052 0.000 0.836 263 N CB 0.734 39.255 38.487 0.056 0.000 1.113 263 N HN 0.046 nan 8.380 nan 0.000 0.495 264 P HA -0.091 nan 4.420 nan 0.000 0.217 264 P C 1.092 178.482 177.300 0.149 0.000 1.153 264 P CA 0.799 63.958 63.100 0.099 0.000 0.843 264 P CB 0.221 31.959 31.700 0.063 0.000 0.794 265 K N 0.402 120.876 120.400 0.124 0.000 2.228 265 K HA -0.162 4.160 4.320 0.003 0.000 0.205 265 K C 1.865 178.588 176.600 0.205 0.000 1.045 265 K CA 1.558 57.946 56.287 0.167 0.000 0.931 265 K CB -0.329 32.235 32.500 0.107 0.000 0.727 265 K HN 0.012 nan 8.250 nan 0.000 0.458 266 A N 0.547 123.455 122.820 0.146 0.000 1.871 266 A HA -0.004 4.318 4.320 0.003 0.000 0.211 266 A C 1.847 179.500 177.584 0.114 0.000 1.207 266 A CA 0.320 52.423 52.037 0.110 0.000 0.620 266 A CB -0.396 18.652 19.000 0.081 0.000 0.860 266 A HN 0.192 nan 8.150 nan 0.000 0.450 267 L N -0.839 120.464 121.223 0.133 0.000 2.034 267 L HA -0.223 4.119 4.340 0.003 0.000 0.217 267 L C 2.293 179.280 176.870 0.195 0.000 1.077 267 L CA 2.233 57.156 54.840 0.139 0.000 0.769 267 L CB -1.462 40.688 42.059 0.150 0.000 0.890 267 L HN 0.560 nan 8.230 nan 0.000 0.435 268 F N 0.624 120.659 119.950 0.143 0.000 2.014 268 F HA -0.224 4.305 4.527 0.003 0.000 0.295 268 F C 2.848 178.757 175.800 0.182 0.000 1.145 268 F CA 1.994 60.141 58.000 0.244 0.000 1.178 268 F CB -0.649 38.469 39.000 0.196 0.000 0.972 268 F HN 0.002 nan 8.300 nan 0.000 0.476 269 R N 0.376 120.713 120.500 -0.271 0.000 2.154 269 R HA -0.257 4.084 4.340 0.003 0.000 0.248 269 R C 2.565 178.689 176.300 -0.293 0.000 1.155 269 R CA 1.923 57.784 56.100 -0.400 0.000 0.979 269 R CB -0.438 29.815 30.300 -0.079 0.000 0.869 269 R HN 0.428 nan 8.270 nan 0.000 0.452 270 R N -0.602 119.796 120.500 -0.171 0.000 2.073 270 R HA -0.049 4.292 4.340 0.003 0.000 0.229 270 R C 2.244 178.407 176.300 -0.228 0.000 1.120 270 R CA 1.451 57.467 56.100 -0.140 0.000 0.967 270 R CB -0.539 29.720 30.300 -0.068 0.000 0.862 270 R HN 0.357 nan 8.270 nan 0.000 0.436 271 G N 1.298 109.909 108.800 -0.314 0.000 2.442 271 G HA2 -0.348 3.614 3.960 0.003 0.000 0.219 271 G HA3 -0.348 3.614 3.960 0.003 0.000 0.219 271 G C 1.382 175.850 174.900 -0.720 0.000 1.141 271 G CA 1.177 45.922 45.100 -0.591 0.000 0.763 271 G HN 0.267 nan 8.290 nan 0.000 0.554 272 K N 1.313 121.348 120.400 -0.607 0.000 2.032 272 K HA 0.029 4.351 4.320 0.003 0.000 0.209 272 K C 2.653 179.168 176.600 -0.141 0.000 1.048 272 K CA 1.843 57.900 56.287 -0.383 0.000 0.927 272 K CB -0.778 31.482 32.500 -0.401 0.000 0.712 272 K HN 0.199 nan 8.250 nan 0.000 0.441 273 A N 0.832 123.604 122.820 -0.079 0.000 1.873 273 A HA -0.144 4.178 4.320 0.003 0.000 0.215 273 A C 2.002 179.597 177.584 0.018 0.000 1.186 273 A CA 1.856 53.980 52.037 0.146 0.000 0.616 273 A CB -0.516 18.536 19.000 0.086 0.000 0.823 273 A HN 0.391 nan 8.150 nan 0.000 0.442 274 K N -0.138 120.202 120.400 -0.101 0.000 2.059 274 K HA -0.199 4.123 4.320 0.003 0.000 0.212 274 K C 2.311 178.816 176.600 -0.159 0.000 1.050 274 K CA 1.334 57.541 56.287 -0.133 0.000 0.927 274 K CB -0.441 31.955 32.500 -0.173 0.000 0.714 274 K HN 0.460 nan 8.250 nan 0.000 0.447 275 A N 1.928 124.621 122.820 -0.212 0.000 1.873 275 A HA -0.206 4.116 4.320 0.003 0.000 0.218 275 A C 1.695 179.201 177.584 -0.130 0.000 1.193 275 A CA 1.581 53.514 52.037 -0.174 0.000 0.629 275 A CB -0.376 18.510 19.000 -0.190 0.000 0.826 275 A HN 0.254 nan 8.150 nan 0.000 0.447 276 E N -0.590 119.523 120.200 -0.145 0.000 2.485 276 E HA 0.091 4.443 4.350 0.003 0.000 0.194 276 E C 0.285 176.632 176.600 -0.422 0.000 1.098 276 E CA 0.235 56.458 56.400 -0.294 0.000 0.878 276 E CB -0.061 29.386 29.700 -0.423 0.000 0.939 276 E HN 0.607 nan 8.360 nan 0.000 0.503 277 L N -0.444 120.623 121.223 -0.260 0.000 3.229 277 L HA 0.231 4.572 4.340 0.003 0.000 0.286 277 L C 0.852 177.642 176.870 -0.132 0.000 1.239 277 L CA -0.248 54.466 54.840 -0.209 0.000 1.035 277 L CB 0.597 42.562 42.059 -0.157 0.000 1.408 277 L HN 0.082 nan 8.230 nan 0.000 0.593 278 G N 1.165 109.894 108.800 -0.118 0.000 2.356 278 G HA2 -0.303 3.659 3.960 0.003 0.000 0.296 278 G HA3 -0.303 3.659 3.960 0.003 0.000 0.296 278 G C 0.375 175.235 174.900 -0.067 0.000 1.022 278 G CA 0.340 45.393 45.100 -0.079 0.000 0.961 278 G HN 0.561 nan 8.290 nan 0.000 0.510 279 Q N -1.113 118.642 119.800 -0.076 0.000 2.324 279 Q HA 0.367 4.709 4.340 0.003 0.000 0.373 279 Q C 1.954 177.916 176.000 -0.063 0.000 0.909 279 Q CA -0.453 55.312 55.803 -0.064 0.000 1.135 279 Q CB 0.184 28.880 28.738 -0.070 0.000 1.313 279 Q HN 0.706 nan 8.270 nan 0.000 0.417 280 M N 0.480 120.052 119.600 -0.047 0.000 2.530 280 M HA -0.181 4.301 4.480 0.003 0.000 0.261 280 M C 1.606 177.900 176.300 -0.010 0.000 1.067 280 M CA 1.317 56.601 55.300 -0.027 0.000 1.071 280 M CB -0.174 32.424 32.600 -0.004 0.000 1.405 280 M HN 0.274 nan 8.290 nan 0.000 0.478 281 D N -0.687 119.704 120.400 -0.015 0.000 2.277 281 D HA -0.063 4.579 4.640 0.003 0.000 0.208 281 D C 1.352 177.648 176.300 -0.006 0.000 0.962 281 D CA 1.153 55.150 54.000 -0.005 0.000 0.865 281 D CB 0.095 40.891 40.800 -0.007 0.000 0.939 281 D HN 0.249 nan 8.370 nan 0.000 0.510 282 S N -0.305 115.381 115.700 -0.024 0.000 2.613 282 S HA 0.322 4.794 4.470 0.003 0.000 0.235 282 S C 2.000 176.568 174.600 -0.054 0.000 1.073 282 S CA 0.237 58.420 58.200 -0.028 0.000 0.899 282 S CB 0.561 63.741 63.200 -0.034 0.000 0.818 282 S HN 0.410 nan 8.310 nan 0.000 0.484 283 A N 2.266 125.029 122.820 -0.095 0.000 1.948 283 A HA -0.189 4.132 4.320 0.003 0.000 0.220 283 A C 1.968 179.449 177.584 -0.173 0.000 1.177 283 A CA 1.994 53.908 52.037 -0.206 0.000 0.636 283 A CB -0.486 18.376 19.000 -0.230 0.000 0.815 283 A HN 0.404 nan 8.150 nan 0.000 0.449 284 R N -0.390 120.106 120.500 -0.007 0.000 2.073 284 R HA -0.113 4.229 4.340 0.003 0.000 0.229 284 R C 1.675 178.060 176.300 0.141 0.000 1.120 284 R CA 1.649 57.831 56.100 0.136 0.000 0.967 284 R CB -0.412 29.955 30.300 0.111 0.000 0.862 284 R HN 0.507 nan 8.270 nan 0.000 0.436 285 D N 0.335 120.775 120.400 0.068 0.000 2.127 285 D HA -0.189 4.453 4.640 0.003 0.000 0.190 285 D C 1.391 177.746 176.300 0.092 0.000 1.000 285 D CA 1.925 55.964 54.000 0.065 0.000 0.839 285 D CB -0.196 40.623 40.800 0.031 0.000 0.955 285 D HN 0.240 nan 8.370 nan 0.000 0.446 286 D N -0.724 119.715 120.400 0.065 0.000 2.178 286 D HA -0.128 4.514 4.640 0.003 0.000 0.201 286 D C 1.937 178.374 176.300 0.229 0.000 0.980 286 D CA 0.487 54.539 54.000 0.088 0.000 0.842 286 D CB -0.372 40.429 40.800 0.002 0.000 0.948 286 D HN 0.322 nan 8.370 nan 0.000 0.472 287 F N 0.263 120.257 119.950 0.073 0.000 2.171 287 F HA -0.169 4.360 4.527 0.003 0.000 0.300 287 F C 2.538 178.398 175.800 0.100 0.000 1.090 287 F CA 0.411 58.482 58.000 0.118 0.000 1.293 287 F CB 0.300 39.361 39.000 0.101 0.000 1.013 287 F HN -0.116 nan 8.300 nan 0.000 0.486 288 R N 0.659 121.311 120.500 0.253 0.000 2.057 288 R HA -0.051 4.291 4.340 0.003 0.000 0.224 288 R C 1.840 178.203 176.300 0.105 0.000 1.136 288 R CA 1.122 57.302 56.100 0.133 0.000 0.968 288 R CB -0.392 29.969 30.300 0.101 0.000 0.863 288 R HN -0.094 nan 8.270 nan 0.000 0.433 289 K N -0.196 120.267 120.400 0.105 0.000 2.442 289 K HA -0.069 4.253 4.320 0.003 0.000 0.200 289 K C 1.360 178.014 176.600 0.090 0.000 1.045 289 K CA 1.197 57.533 56.287 0.082 0.000 0.937 289 K CB 0.004 32.548 32.500 0.073 0.000 0.757 289 K HN 0.235 nan 8.250 nan 0.000 0.474 290 A N 0.822 123.720 122.820 0.129 0.000 2.238 290 A HA -0.088 4.234 4.320 0.003 0.000 0.208 290 A C 1.399 179.027 177.584 0.073 0.000 1.177 290 A CA 0.465 52.585 52.037 0.138 0.000 0.804 290 A CB -0.196 18.959 19.000 0.259 0.000 0.823 290 A HN 0.456 nan 8.150 nan 0.000 0.482 291 Q N -0.192 119.636 119.800 0.046 0.000 2.189 291 Q HA 0.278 4.620 4.340 0.003 0.000 0.221 291 Q C 0.432 176.438 176.000 0.010 0.000 0.848 291 Q CA -0.443 55.364 55.803 0.005 0.000 1.007 291 Q CB -0.096 28.634 28.738 -0.012 0.000 1.116 291 Q HN 0.475 nan 8.270 nan 0.000 0.481 292 K N 0.000 120.415 120.400 0.024 0.000 2.780 292 K HA 0.000 4.322 4.320 0.003 0.000 0.191 292 K CA 0.000 56.300 56.287 0.021 0.000 0.838 292 K CB 0.000 32.518 32.500 0.031 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543