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 1z7z_1_1 DATA FIRST_RESID 73 DATA SEQUENCE ESFFGRAACV TILSLTNSSK SGEEKKHFNI WNITYTDTVQ LRRKLEFFTY DATA SEQUENCE SRFDLEMTFV FTENYPSTAS GEVRNQVYQI MYIPPGAPRP SSWDDYTWQS DATA SEQUENCE SSNPSIFYMY GNAPPRMSIP YVGIANAYSH FYDGFARVPL EGENTDAGDT DATA SEQUENCE FYGLVSINDF GVLAVRAVNR SNPHTIHTSV RVYMKPKHIR CWCPRPPRAV DATA SEQUENCE LYRGEGVDMI SSAI 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.712 176.600 0.187 0.000 1.382 73 E CA 0.000 56.495 56.400 0.159 0.000 0.976 73 E CB 0.000 29.754 29.700 0.090 0.000 0.812 74 S N 1.846 117.625 115.700 0.131 0.000 2.389 74 S HA -0.218 4.252 4.470 0.000 0.000 0.231 74 S C 1.756 176.425 174.600 0.115 0.000 1.052 74 S CA 2.097 60.359 58.200 0.102 0.000 1.053 74 S CB -0.492 62.754 63.200 0.078 0.000 0.886 74 S HN 0.304 nan 8.310 nan 0.000 0.456 75 F N 1.200 121.130 119.950 -0.033 0.000 2.161 75 F HA -0.071 4.456 4.527 0.000 0.000 0.300 75 F C 1.570 177.202 175.800 -0.280 0.000 1.089 75 F CA 1.106 59.003 58.000 -0.172 0.000 1.282 75 F CB -0.389 38.467 39.000 -0.241 0.000 1.010 75 F HN 0.161 nan 8.300 nan 0.000 0.485 76 F N -0.419 119.503 119.950 -0.047 0.000 2.776 76 F HA 0.271 4.798 4.527 0.000 0.000 0.300 76 F C 2.049 177.758 175.800 -0.151 0.000 1.116 76 F CA 0.376 58.281 58.000 -0.158 0.000 1.375 76 F CB -0.427 38.522 39.000 -0.085 0.000 1.109 76 F HN -0.084 nan 8.300 nan 0.000 0.585 77 G N 1.870 110.696 108.800 0.045 0.000 3.284 77 G HA2 0.198 4.158 3.960 0.000 0.000 0.251 77 G HA3 0.198 4.158 3.960 0.000 0.000 0.251 77 G C 0.200 175.078 174.900 -0.038 0.000 0.913 77 G CA -0.111 44.994 45.100 0.008 0.000 1.947 77 G HN -0.094 nan 8.290 nan 0.000 0.635 78 R N -0.142 120.322 120.500 -0.060 0.000 2.651 78 R HA 0.485 4.825 4.340 0.000 0.000 0.278 78 R C -0.685 175.577 176.300 -0.063 0.000 1.010 78 R CA -0.907 55.151 56.100 -0.069 0.000 0.896 78 R CB 1.729 31.976 30.300 -0.089 0.000 1.211 78 R HN 0.164 nan 8.270 nan 0.000 0.456 79 A N 1.895 124.683 122.820 -0.054 0.000 2.437 79 A HA 0.563 4.883 4.320 0.000 0.000 0.303 79 A C 0.118 177.760 177.584 0.097 0.000 1.324 79 A CA -0.162 51.864 52.037 -0.017 0.000 0.983 79 A CB -0.127 18.826 19.000 -0.078 0.000 1.142 79 A HN 0.680 nan 8.150 nan 0.000 0.541 80 A N 1.988 124.840 122.820 0.053 0.000 2.306 80 A HA 0.507 4.827 4.320 0.000 0.000 0.314 80 A C 0.271 177.814 177.584 -0.070 0.000 1.164 80 A CA -0.386 51.669 52.037 0.030 0.000 0.822 80 A CB 0.415 19.386 19.000 -0.049 0.000 1.130 80 A HN 1.112 nan 8.150 nan 0.000 0.496 81 C N 3.400 122.562 119.300 -0.230 0.000 2.629 81 C HA 0.460 4.920 4.460 0.000 0.000 0.410 81 C C 1.257 176.009 174.990 -0.396 0.000 1.339 81 C CA -0.137 58.470 59.018 -0.686 0.000 1.810 81 C CB -1.455 25.893 27.740 -0.652 0.000 2.549 81 C HN 0.669 nan 8.230 nan 0.000 0.589 82 V N 4.727 124.390 119.914 -0.418 0.000 5.409 82 V HA 0.296 4.416 4.120 0.000 0.000 0.160 82 V C 1.161 177.061 176.094 -0.324 0.000 1.399 82 V CA 0.073 62.217 62.300 -0.260 0.000 1.277 82 V CB -0.575 31.153 31.823 -0.157 0.000 1.731 82 V HN 0.829 nan 8.190 nan 0.000 0.376 83 T N 0.872 115.172 114.554 -0.423 0.000 2.868 83 T HA 0.492 4.842 4.350 0.000 0.000 0.292 83 T C -0.531 173.915 174.700 -0.424 0.000 1.028 83 T CA -0.054 61.783 62.100 -0.438 0.000 1.059 83 T CB 0.048 68.466 68.868 -0.750 0.000 0.991 83 T HN 0.307 nan 8.240 nan 0.000 0.531 84 I N 4.629 125.023 120.570 -0.294 0.000 2.420 84 I HA 0.346 4.516 4.170 0.000 0.000 0.282 84 I C -0.596 175.412 176.117 -0.182 0.000 1.019 84 I CA -0.609 60.552 61.300 -0.232 0.000 1.130 84 I CB 1.245 39.156 38.000 -0.148 0.000 1.262 84 I HN 0.340 nan 8.210 nan 0.000 0.454 85 L N 4.617 125.717 121.223 -0.204 0.000 2.295 85 L HA 0.427 4.767 4.340 0.000 0.000 0.285 85 L C 0.521 177.364 176.870 -0.044 0.000 1.035 85 L CA -0.393 54.379 54.840 -0.114 0.000 0.806 85 L CB 1.720 43.708 42.059 -0.118 0.000 1.214 85 L HN 0.537 nan 8.230 nan 0.000 0.426 86 S N 3.766 119.492 115.700 0.044 0.000 2.537 86 S HA 0.686 5.156 4.470 0.000 0.000 0.275 86 S C -0.548 174.127 174.600 0.126 0.000 1.272 86 S CA -0.647 57.653 58.200 0.167 0.000 1.050 86 S CB 0.435 63.741 63.200 0.176 0.000 0.961 86 S HN 0.422 nan 8.310 nan 0.000 0.496 87 L N 2.596 123.903 121.223 0.141 0.000 2.393 87 L HA 0.896 5.236 4.340 0.000 0.000 0.260 87 L C -0.831 176.142 176.870 0.172 0.000 1.002 87 L CA -0.517 54.416 54.840 0.156 0.000 0.818 87 L CB 2.028 44.203 42.059 0.194 0.000 1.369 87 L HN 0.445 nan 8.230 nan 0.000 0.412 88 T N 1.245 115.875 114.554 0.127 0.000 3.066 88 T HA 0.333 4.683 4.350 0.000 0.000 0.318 88 T C -0.860 173.799 174.700 -0.067 0.000 0.979 88 T CA -0.272 61.878 62.100 0.082 0.000 1.025 88 T CB 0.699 69.628 68.868 0.101 0.000 1.002 88 T HN 0.753 nan 8.240 nan 0.000 0.453 89 N N 2.322 120.909 118.700 -0.188 0.000 2.402 89 N HA 0.429 5.169 4.740 0.000 0.000 0.252 89 N C -0.631 174.695 175.510 -0.308 0.000 1.118 89 N CA 0.183 52.940 53.050 -0.489 0.000 0.945 89 N CB 0.641 38.793 38.487 -0.558 0.000 1.147 89 N HN 0.498 nan 8.380 nan 0.000 0.495 90 S N 1.168 116.698 115.700 -0.284 0.000 2.595 90 S HA 0.495 4.965 4.470 0.000 0.000 0.281 90 S C 0.178 174.701 174.600 -0.127 0.000 1.117 90 S CA -0.653 57.461 58.200 -0.143 0.000 0.873 90 S CB 0.783 63.946 63.200 -0.062 0.000 1.108 90 S HN 0.565 nan 8.310 nan 0.000 0.477 91 S N 1.467 117.119 115.700 -0.080 0.000 2.568 91 S HA 0.363 4.833 4.470 0.000 0.000 0.232 91 S C -0.027 174.559 174.600 -0.023 0.000 0.975 91 S CA -0.522 57.649 58.200 -0.049 0.000 0.949 91 S CB -0.090 63.074 63.200 -0.060 0.000 0.829 91 S HN 0.459 nan 8.310 nan 0.000 0.479 92 K N 2.148 122.538 120.400 -0.016 0.000 2.087 92 K HA 0.430 4.750 4.320 0.000 0.000 0.255 92 K C 1.463 178.075 176.600 0.020 0.000 0.988 92 K CA 0.071 56.356 56.287 -0.002 0.000 0.915 92 K CB 0.886 33.383 32.500 -0.005 0.000 1.043 92 K HN 0.247 nan 8.250 nan 0.000 0.457 93 S N 0.624 116.338 115.700 0.024 0.000 2.389 93 S HA -0.192 4.278 4.470 0.000 0.000 0.229 93 S C 1.398 176.029 174.600 0.052 0.000 1.048 93 S CA 1.428 59.650 58.200 0.037 0.000 1.117 93 S CB -0.757 62.460 63.200 0.029 0.000 1.020 93 S HN 0.741 nan 8.310 nan 0.000 0.430 94 G N 0.335 109.163 108.800 0.046 0.000 4.178 94 G HA2 0.472 4.432 3.960 0.000 0.000 0.287 94 G HA3 0.472 4.432 3.960 0.000 0.000 0.287 94 G C 0.268 175.204 174.900 0.059 0.000 1.293 94 G CA -0.416 44.717 45.100 0.056 0.000 1.393 94 G HN 0.425 nan 8.290 nan 0.000 0.623 95 E N -0.027 120.216 120.200 0.070 0.000 2.630 95 E HA 0.028 4.378 4.350 0.000 0.000 0.218 95 E C 1.111 177.787 176.600 0.126 0.000 0.977 95 E CA -0.168 56.273 56.400 0.069 0.000 1.038 95 E CB 0.551 30.268 29.700 0.029 0.000 1.051 95 E HN 0.341 nan 8.360 nan 0.000 0.487 96 E N 1.519 121.832 120.200 0.188 0.000 2.077 96 E HA -0.184 4.166 4.350 0.000 0.000 0.193 96 E C 1.829 178.696 176.600 0.446 0.000 0.989 96 E CA 1.023 57.620 56.400 0.330 0.000 0.800 96 E CB -0.069 29.836 29.700 0.341 0.000 0.746 96 E HN 0.340 nan 8.360 nan 0.000 0.452 97 K N 0.770 121.349 120.400 0.299 0.000 2.504 97 K HA -0.037 4.283 4.320 0.000 0.000 0.195 97 K C 1.676 178.260 176.600 -0.028 0.000 1.036 97 K CA 0.827 57.203 56.287 0.148 0.000 0.984 97 K CB 0.155 32.698 32.500 0.072 0.000 0.788 97 K HN -0.153 nan 8.250 nan 0.000 0.488 98 K N 0.393 120.847 120.400 0.091 0.000 2.242 98 K HA -0.018 4.302 4.320 0.000 0.000 0.200 98 K C 1.923 178.606 176.600 0.138 0.000 1.050 98 K CA 0.437 56.761 56.287 0.061 0.000 0.981 98 K CB -0.134 32.397 32.500 0.051 0.000 0.795 98 K HN 0.190 nan 8.250 nan 0.000 0.477 99 H N -0.153 118.977 119.070 0.099 0.000 2.489 99 H HA -0.064 4.492 4.556 0.000 0.000 0.293 99 H C -0.167 175.328 175.328 0.277 0.000 1.066 99 H CA 1.062 57.144 56.048 0.056 0.000 1.305 99 H CB 0.056 29.685 29.762 -0.222 0.000 1.386 99 H HN 0.131 nan 8.280 nan 0.000 0.551 100 F N -1.200 118.936 119.950 0.309 0.000 2.640 100 F HA 0.540 5.067 4.527 0.000 0.000 0.324 100 F C -0.849 175.128 175.800 0.295 0.000 1.077 100 F CA -1.446 56.749 58.000 0.325 0.000 0.965 100 F CB 1.453 40.713 39.000 0.433 0.000 1.351 100 F HN -0.177 nan 8.300 nan 0.000 0.487 101 N N 0.390 119.291 118.700 0.336 0.000 2.331 101 N HA 0.616 5.356 4.740 0.000 0.000 0.280 101 N C -1.913 173.767 175.510 0.282 0.000 1.155 101 N CA -0.579 52.547 53.050 0.127 0.000 0.822 101 N CB 2.481 41.031 38.487 0.105 0.000 1.619 101 N HN 0.736 nan 8.380 nan 0.000 0.476 102 I N 0.913 121.602 120.570 0.198 0.000 2.493 102 I HA 0.521 4.691 4.170 0.000 0.000 0.298 102 I C -1.139 175.136 176.117 0.263 0.000 0.998 102 I CA -0.824 60.617 61.300 0.235 0.000 1.137 102 I CB 1.704 39.812 38.000 0.179 0.000 1.310 102 I HN 0.539 nan 8.210 nan 0.000 0.445 103 W N 5.787 127.125 121.300 0.063 0.000 2.915 103 W HA 0.418 5.078 4.660 0.000 0.000 0.337 103 W C -0.690 175.859 176.519 0.051 0.000 1.102 103 W CA -0.781 56.589 57.345 0.042 0.000 1.224 103 W CB 1.342 30.823 29.460 0.035 0.000 1.416 103 W HN 0.408 nan 8.180 nan 0.000 0.503 104 N N 3.933 122.235 118.700 -0.663 0.000 2.513 104 N HA 0.137 4.877 4.740 0.000 0.000 0.268 104 N C -0.281 174.481 175.510 -1.248 0.000 1.180 104 N CA -0.015 52.617 53.050 -0.698 0.000 0.948 104 N CB 0.570 38.760 38.487 -0.494 0.000 1.083 104 N HN 0.313 nan 8.380 nan 0.000 0.455 105 I N 3.041 123.222 120.570 -0.647 0.000 2.372 105 I HA 0.088 4.258 4.170 0.000 0.000 0.298 105 I C 0.957 176.847 176.117 -0.378 0.000 1.137 105 I CA 0.440 61.406 61.300 -0.557 0.000 1.314 105 I CB -1.359 36.590 38.000 -0.085 0.000 1.444 105 I HN 0.551 nan 8.210 nan 0.000 0.541 106 T N 5.785 120.050 114.554 -0.483 0.000 2.618 106 T HA 0.574 4.925 4.350 0.000 0.000 0.286 106 T C -0.354 174.455 174.700 0.183 0.000 1.027 106 T CA -0.227 61.801 62.100 -0.120 0.000 1.063 106 T CB 1.357 70.085 68.868 -0.232 0.000 1.440 106 T HN 0.451 nan 8.240 nan 0.000 0.505 107 Y N -1.095 119.198 120.300 -0.013 0.000 2.809 107 Y HA 0.366 4.916 4.550 0.000 0.000 0.251 107 Y C 1.237 177.103 175.900 -0.056 0.000 1.136 107 Y CA 0.105 58.211 58.100 0.011 0.000 1.185 107 Y CB -0.539 37.895 38.460 -0.044 0.000 1.260 107 Y HN 0.517 nan 8.280 nan 0.000 0.576 108 T N -4.368 110.060 114.554 -0.209 0.000 3.044 108 T HA 0.058 4.409 4.350 0.000 0.000 0.250 108 T C 0.622 175.227 174.700 -0.158 0.000 1.081 108 T CA 0.753 62.672 62.100 -0.301 0.000 1.040 108 T CB -0.135 68.514 68.868 -0.365 0.000 0.962 108 T HN 0.214 nan 8.240 nan 0.000 0.506 109 D N 2.794 123.185 120.400 -0.015 0.000 2.116 109 D HA -0.048 4.592 4.640 0.000 0.000 0.193 109 D C 1.270 177.544 176.300 -0.043 0.000 0.998 109 D CA 1.784 55.794 54.000 0.017 0.000 0.836 109 D CB -0.333 40.524 40.800 0.095 0.000 0.951 109 D HN 0.677 nan 8.370 nan 0.000 0.449 110 T N -2.384 112.134 114.554 -0.061 0.000 2.940 110 T HA 0.461 4.811 4.350 0.000 0.000 0.288 110 T C 1.112 175.760 174.700 -0.086 0.000 1.033 110 T CA -0.563 61.495 62.100 -0.069 0.000 1.033 110 T CB 2.190 71.012 68.868 -0.078 0.000 1.079 110 T HN -0.048 nan 8.240 nan 0.000 0.496 111 V N -0.499 119.391 119.914 -0.040 0.000 2.992 111 V HA 0.057 4.177 4.120 0.000 0.000 0.250 111 V C 2.304 178.432 176.094 0.055 0.000 1.090 111 V CA 0.455 62.762 62.300 0.011 0.000 1.101 111 V CB -1.099 30.821 31.823 0.162 0.000 0.743 111 V HN 0.854 nan 8.190 nan 0.000 0.468 112 Q N 0.283 120.094 119.800 0.019 0.000 2.016 112 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 112 Q C 2.284 178.286 176.000 0.003 0.000 0.978 112 Q CA 2.022 57.833 55.803 0.013 0.000 0.833 112 Q CB -0.327 28.400 28.738 -0.017 0.000 0.895 112 Q HN 0.600 nan 8.270 nan 0.000 0.427 113 L N 1.189 122.406 121.223 -0.011 0.000 2.027 113 L HA -0.152 4.188 4.340 0.000 0.000 0.206 113 L C 2.448 179.363 176.870 0.075 0.000 1.074 113 L CA 1.763 56.606 54.840 0.005 0.000 0.745 113 L CB -0.683 41.367 42.059 -0.014 0.000 0.898 113 L HN 0.078 nan 8.230 nan 0.000 0.433 114 R N -0.382 120.160 120.500 0.069 0.000 2.112 114 R HA -0.262 4.078 4.340 0.000 0.000 0.242 114 R C 2.596 178.974 176.300 0.131 0.000 1.137 114 R CA 2.215 58.361 56.100 0.077 0.000 0.944 114 R CB -0.480 29.730 30.300 -0.150 0.000 0.857 114 R HN 0.376 nan 8.270 nan 0.000 0.435 115 R N 0.456 121.059 120.500 0.171 0.000 2.127 115 R HA -0.151 4.189 4.340 0.000 0.000 0.238 115 R C 1.851 178.265 176.300 0.191 0.000 1.134 115 R CA 1.941 58.166 56.100 0.207 0.000 0.975 115 R CB 0.032 30.434 30.300 0.169 0.000 0.865 115 R HN 0.303 nan 8.270 nan 0.000 0.447 116 K N -0.173 120.376 120.400 0.248 0.000 2.116 116 K HA -0.025 4.295 4.320 0.000 0.000 0.203 116 K C 2.082 179.090 176.600 0.680 0.000 1.052 116 K CA 0.762 57.297 56.287 0.412 0.000 0.952 116 K CB 0.042 32.508 32.500 -0.058 0.000 0.729 116 K HN 0.154 nan 8.250 nan 0.000 0.446 117 L N 0.988 122.557 121.223 0.577 0.000 2.056 117 L HA -0.145 4.195 4.340 0.000 0.000 0.207 117 L C 2.276 179.484 176.870 0.563 0.000 1.078 117 L CA 1.196 56.381 54.840 0.576 0.000 0.749 117 L CB -0.201 41.862 42.059 0.008 0.000 0.901 117 L HN 0.194 nan 8.230 nan 0.000 0.433 118 E N -0.367 120.057 120.200 0.373 0.000 2.463 118 E HA -0.204 4.146 4.350 0.000 0.000 0.201 118 E C 1.851 178.638 176.600 0.311 0.000 1.045 118 E CA 0.393 57.039 56.400 0.410 0.000 0.872 118 E CB 0.021 29.907 29.700 0.310 0.000 0.797 118 E HN 0.304 nan 8.360 nan 0.000 0.538 119 F N -0.381 119.621 119.950 0.086 0.000 2.269 119 F HA -0.053 4.474 4.527 0.000 0.000 0.301 119 F C 0.293 175.744 175.800 -0.582 0.000 1.082 119 F CA 0.915 58.708 58.000 -0.344 0.000 1.360 119 F CB 0.158 38.711 39.000 -0.745 0.000 1.041 119 F HN -0.079 nan 8.300 nan 0.000 0.512 120 F N -1.989 118.316 119.950 0.592 0.000 2.561 120 F HA 0.308 4.835 4.527 0.000 0.000 0.321 120 F C 1.283 177.294 175.800 0.351 0.000 1.065 120 F CA -1.016 57.234 58.000 0.417 0.000 0.934 120 F CB 0.751 39.988 39.000 0.394 0.000 1.215 120 F HN -0.468 nan 8.300 nan 0.000 0.471 121 T N -0.290 114.428 114.554 0.274 0.000 2.770 121 T HA -0.060 4.290 4.350 0.000 0.000 0.263 121 T C -0.333 174.151 174.700 -0.360 0.000 1.039 121 T CA 1.500 63.542 62.100 -0.098 0.000 1.142 121 T CB -0.226 68.340 68.868 -0.503 0.000 0.868 121 T HN 0.316 nan 8.240 nan 0.000 0.435 122 Y N 0.773 121.221 120.300 0.246 0.000 2.524 122 Y HA 0.616 5.166 4.550 0.000 0.000 0.344 122 Y C 0.283 176.337 175.900 0.257 0.000 1.012 122 Y CA -1.384 56.812 58.100 0.159 0.000 1.068 122 Y CB 1.751 40.316 38.460 0.175 0.000 1.249 122 Y HN 0.072 nan 8.280 nan 0.000 0.468 123 S N 1.737 117.659 115.700 0.370 0.000 2.651 123 S HA 0.882 5.352 4.470 0.000 0.000 0.279 123 S C -1.328 173.529 174.600 0.429 0.000 1.148 123 S CA -1.108 57.350 58.200 0.429 0.000 0.837 123 S CB 2.882 66.382 63.200 0.498 0.000 1.138 123 S HN 0.797 nan 8.310 nan 0.000 0.478 124 R N 0.329 120.999 120.500 0.283 0.000 2.523 124 R HA 0.614 4.954 4.340 0.000 0.000 0.278 124 R C -1.937 174.415 176.300 0.088 0.000 1.150 124 R CA -0.674 55.392 56.100 -0.056 0.000 0.987 124 R CB 0.858 31.075 30.300 -0.139 0.000 1.232 124 R HN 0.873 nan 8.270 nan 0.000 0.424 125 F N -0.235 119.844 119.950 0.215 0.000 2.741 125 F HA 0.551 5.078 4.527 0.000 0.000 0.313 125 F C -1.408 174.528 175.800 0.226 0.000 1.153 125 F CA -1.319 56.775 58.000 0.156 0.000 0.931 125 F CB 0.939 39.971 39.000 0.054 0.000 1.335 125 F HN 0.193 nan 8.300 nan 0.000 0.460 126 D N 1.266 121.891 120.400 0.375 0.000 2.277 126 D HA 0.549 5.189 4.640 0.000 0.000 0.250 126 D C -1.236 175.190 176.300 0.211 0.000 1.032 126 D CA -0.126 54.007 54.000 0.223 0.000 0.947 126 D CB 2.344 43.169 40.800 0.043 0.000 1.159 126 D HN 0.587 nan 8.370 nan 0.000 0.460 127 L N 0.719 122.018 121.223 0.128 0.000 2.365 127 L HA 0.335 4.675 4.340 0.000 0.000 0.273 127 L C -0.555 176.287 176.870 -0.048 0.000 1.000 127 L CA -0.493 54.383 54.840 0.059 0.000 0.819 127 L CB 1.822 43.947 42.059 0.111 0.000 1.284 127 L HN 0.300 nan 8.230 nan 0.000 0.418 128 E N 4.990 125.128 120.200 -0.104 0.000 2.113 128 E HA 0.377 4.727 4.350 0.000 0.000 0.273 128 E C -1.206 175.299 176.600 -0.160 0.000 0.924 128 E CA -0.728 55.602 56.400 -0.116 0.000 0.764 128 E CB 0.956 30.584 29.700 -0.121 0.000 1.104 128 E HN 0.532 nan 8.360 nan 0.000 0.406 129 M N 2.679 122.161 119.600 -0.196 0.000 2.318 129 M HA 0.333 4.813 4.480 0.000 0.000 0.347 129 M C -0.594 175.403 176.300 -0.505 0.000 1.175 129 M CA -0.284 54.777 55.300 -0.398 0.000 1.075 129 M CB 1.472 33.826 32.600 -0.411 0.000 1.614 129 M HN 0.452 nan 8.290 nan 0.000 0.456 130 T N 3.367 117.530 114.554 -0.652 0.000 2.916 130 T HA 0.706 5.056 4.350 0.000 0.000 0.298 130 T C -1.098 173.238 174.700 -0.606 0.000 1.031 130 T CA -0.418 61.380 62.100 -0.503 0.000 0.993 130 T CB 1.114 69.808 68.868 -0.290 0.000 1.045 130 T HN 0.296 nan 8.240 nan 0.000 0.454 131 F N 1.272 121.210 119.950 -0.020 0.000 2.507 131 F HA 0.664 5.191 4.527 0.000 0.000 0.325 131 F C -0.255 175.504 175.800 -0.068 0.000 1.116 131 F CA -1.114 56.863 58.000 -0.038 0.000 0.930 131 F CB 1.722 40.696 39.000 -0.044 0.000 1.146 131 F HN 0.190 nan 8.300 nan 0.000 0.447 132 V N 4.011 123.994 119.914 0.115 0.000 2.409 132 V HA 0.426 4.546 4.120 0.000 0.000 0.291 132 V C -0.729 175.369 176.094 0.006 0.000 1.020 132 V CA -0.851 61.491 62.300 0.070 0.000 0.848 132 V CB 1.256 33.119 31.823 0.067 0.000 0.990 132 V HN 0.467 nan 8.190 nan 0.000 0.430 133 F N 2.447 122.396 119.950 -0.002 0.000 2.422 133 F HA 0.710 5.237 4.527 0.000 0.000 0.333 133 F C 0.647 176.564 175.800 0.194 0.000 1.095 133 F CA -0.528 57.505 58.000 0.056 0.000 1.038 133 F CB 2.263 41.352 39.000 0.149 0.000 1.156 133 F HN 0.505 nan 8.300 nan 0.000 0.483 134 T N -0.163 114.540 114.554 0.249 0.000 2.965 134 T HA 0.461 4.811 4.350 0.000 0.000 0.306 134 T C -0.931 173.766 174.700 -0.005 0.000 0.991 134 T CA -1.039 61.185 62.100 0.208 0.000 1.001 134 T CB 1.031 69.963 68.868 0.106 0.000 0.984 134 T HN 0.646 nan 8.240 nan 0.000 0.446 135 E N 3.291 123.422 120.200 -0.116 0.000 2.248 135 E HA 0.689 5.039 4.350 0.000 0.000 0.272 135 E C -0.539 175.915 176.600 -0.242 0.000 1.008 135 E CA -0.997 55.223 56.400 -0.299 0.000 0.856 135 E CB 1.278 30.697 29.700 -0.469 0.000 1.120 135 E HN 0.784 nan 8.360 nan 0.000 0.397 136 N N -0.374 118.173 118.700 -0.255 0.000 3.020 136 N HA 0.233 4.973 4.740 0.000 0.000 0.248 136 N C -1.902 173.489 175.510 -0.198 0.000 1.480 136 N CA -0.849 52.077 53.050 -0.207 0.000 0.874 136 N CB 0.565 39.040 38.487 -0.019 0.000 1.433 136 N HN 0.486 nan 8.380 nan 0.000 0.530 137 Y N -0.225 120.094 120.300 0.032 0.000 2.326 137 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 137 Y C -1.415 174.514 175.900 0.048 0.000 1.023 137 Y CA -1.473 56.645 58.100 0.031 0.000 1.143 137 Y CB 1.505 39.969 38.460 0.006 0.000 1.183 137 Y HN 0.578 nan 8.280 nan 0.000 0.485 138 P HA -0.080 nan 4.420 nan 0.000 0.212 138 P C 0.221 177.572 177.300 0.086 0.000 1.179 138 P CA 0.961 64.133 63.100 0.120 0.000 0.898 138 P CB 0.232 31.982 31.700 0.083 0.000 0.775 139 S N -1.783 113.962 115.700 0.075 0.000 2.561 139 S HA 0.202 4.672 4.470 0.000 0.000 0.282 139 S C 0.942 175.558 174.600 0.028 0.000 1.123 139 S CA -0.278 57.947 58.200 0.042 0.000 1.011 139 S CB -0.590 62.627 63.200 0.028 0.000 1.244 139 S HN -0.050 nan 8.310 nan 0.000 0.503 140 T N 1.160 115.718 114.554 0.007 0.000 3.361 140 T HA 0.289 4.639 4.350 0.000 0.000 0.251 140 T C 0.870 175.551 174.700 -0.031 0.000 1.131 140 T CA 0.479 62.567 62.100 -0.021 0.000 1.001 140 T CB -0.848 68.011 68.868 -0.015 0.000 1.003 140 T HN 0.776 nan 8.240 nan 0.000 0.558 141 A N 1.511 124.333 122.820 0.003 0.000 2.810 141 A HA 0.299 4.619 4.320 0.000 0.000 0.247 141 A C 1.297 178.745 177.584 -0.228 0.000 1.576 141 A CA -0.281 51.803 52.037 0.077 0.000 1.294 141 A CB -0.547 18.542 19.000 0.149 0.000 0.976 141 A HN 0.287 nan 8.150 nan 0.000 0.631 142 S N 0.490 115.921 115.700 -0.449 0.000 4.120 142 S HA 0.491 4.961 4.470 0.000 0.000 0.196 142 S C 0.729 174.796 174.600 -0.889 0.000 1.447 142 S CA 0.228 57.881 58.200 -0.911 0.000 0.939 142 S CB -0.841 62.065 63.200 -0.490 0.000 1.496 142 S HN 0.800 nan 8.310 nan 0.000 0.460 143 G N 1.178 109.268 108.800 -1.182 0.000 3.243 143 G HA2 0.539 4.499 3.960 0.000 0.000 0.248 143 G HA3 0.539 4.499 3.960 0.000 0.000 0.248 143 G C -1.347 173.160 174.900 -0.655 0.000 1.267 143 G CA -0.625 43.775 45.100 -1.167 0.000 0.906 143 G HN 0.416 nan 8.290 nan 0.000 0.592 144 E N -0.257 119.753 120.200 -0.317 0.000 2.229 144 E HA 0.468 4.818 4.350 0.000 0.000 0.283 144 E C -0.032 176.632 176.600 0.108 0.000 1.030 144 E CA -0.092 56.298 56.400 -0.016 0.000 0.836 144 E CB 1.341 31.048 29.700 0.011 0.000 1.068 144 E HN 0.562 nan 8.360 nan 0.000 0.401 145 V N 1.906 121.883 119.914 0.105 0.000 3.040 145 V HA 0.695 4.815 4.120 0.000 0.000 0.312 145 V C -0.320 175.787 176.094 0.022 0.000 1.115 145 V CA -1.296 61.047 62.300 0.073 0.000 0.998 145 V CB 1.982 33.852 31.823 0.080 0.000 1.042 145 V HN 0.424 nan 8.190 nan 0.000 0.433 146 R N 1.299 121.790 120.500 -0.015 0.000 2.596 146 R HA 0.440 4.780 4.340 0.000 0.000 0.267 146 R C -0.184 176.078 176.300 -0.063 0.000 1.026 146 R CA -0.953 55.129 56.100 -0.031 0.000 1.087 146 R CB 0.487 30.766 30.300 -0.034 0.000 1.132 146 R HN 0.935 nan 8.270 nan 0.000 0.531 147 N N 1.662 120.328 118.700 -0.056 0.000 2.412 147 N HA -0.099 4.641 4.740 0.000 0.000 0.258 147 N C -0.654 174.776 175.510 -0.133 0.000 1.236 147 N CA 0.530 53.540 53.050 -0.067 0.000 0.882 147 N CB 0.613 39.081 38.487 -0.032 0.000 1.066 147 N HN 0.114 nan 8.380 nan 0.000 0.465 148 Q N 1.702 121.387 119.800 -0.192 0.000 2.261 148 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 148 Q C -0.721 175.012 176.000 -0.445 0.000 0.915 148 Q CA -0.471 55.098 55.803 -0.390 0.000 0.915 148 Q CB 1.457 29.868 28.738 -0.544 0.000 1.204 148 Q HN 0.327 nan 8.270 nan 0.000 0.421 149 V N 4.232 123.855 119.914 -0.485 0.000 2.384 149 V HA 0.347 4.467 4.120 0.000 0.000 0.287 149 V C -0.817 175.016 176.094 -0.434 0.000 1.020 149 V CA -0.675 61.428 62.300 -0.328 0.000 0.850 149 V CB 0.445 32.188 31.823 -0.134 0.000 0.987 149 V HN 0.591 nan 8.190 nan 0.000 0.436 150 Y N 2.621 122.906 120.300 -0.026 0.000 2.457 150 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 150 Y C 0.290 176.248 175.900 0.096 0.000 1.119 150 Y CA -0.549 57.569 58.100 0.031 0.000 1.143 150 Y CB 1.685 40.086 38.460 -0.097 0.000 1.230 150 Y HN 0.536 nan 8.280 nan 0.000 0.469 151 Q N 2.792 122.735 119.800 0.238 0.000 2.330 151 Q HA 0.553 4.893 4.340 0.000 0.000 0.269 151 Q C -1.695 174.378 176.000 0.123 0.000 1.022 151 Q CA -0.543 55.256 55.803 -0.007 0.000 0.796 151 Q CB 1.224 29.905 28.738 -0.096 0.000 1.271 151 Q HN 0.723 nan 8.270 nan 0.000 0.450 152 I N 4.576 125.147 120.570 0.001 0.000 2.321 152 I HA 0.337 4.507 4.170 0.000 0.000 0.291 152 I C -0.232 175.883 176.117 -0.003 0.000 0.998 152 I CA -0.372 60.922 61.300 -0.011 0.000 1.227 152 I CB 1.387 39.218 38.000 -0.282 0.000 1.368 152 I HN 0.578 nan 8.210 nan 0.000 0.466 153 M N 7.329 126.996 119.600 0.112 0.000 2.243 153 M HA 0.361 4.841 4.480 0.000 0.000 0.324 153 M C -1.614 174.766 176.300 0.134 0.000 1.031 153 M CA -0.709 54.643 55.300 0.087 0.000 0.949 153 M CB 1.641 34.283 32.600 0.071 0.000 1.615 153 M HN 0.493 nan 8.290 nan 0.000 0.430 154 Y N 6.245 126.545 120.300 -0.000 0.000 2.336 154 Y HA 0.492 5.042 4.550 0.000 0.000 0.335 154 Y C -1.149 174.734 175.900 -0.028 0.000 1.046 154 Y CA -1.027 57.083 58.100 0.018 0.000 1.198 154 Y CB 0.555 39.046 38.460 0.051 0.000 1.182 154 Y HN 0.596 nan 8.280 nan 0.000 0.502 155 I N 9.954 130.377 120.570 -0.243 0.000 2.371 155 I HA 0.298 4.468 4.170 0.000 0.000 0.282 155 I C -2.391 173.387 176.117 -0.566 0.000 1.031 155 I CA -2.004 59.068 61.300 -0.380 0.000 1.180 155 I CB 1.304 39.163 38.000 -0.235 0.000 1.336 155 I HN 0.452 nan 8.210 nan 0.000 0.467 156 P HA 0.245 nan 4.420 nan 0.000 0.275 156 P C -2.503 174.664 177.300 -0.221 0.000 1.266 156 P CA -1.317 61.483 63.100 -0.499 0.000 0.793 156 P CB -0.119 31.334 31.700 -0.411 0.000 1.074 157 P HA 0.154 nan 4.420 nan 0.000 0.268 157 P C 0.191 177.431 177.300 -0.100 0.000 1.204 157 P CA 1.123 64.161 63.100 -0.103 0.000 0.768 157 P CB -0.061 31.581 31.700 -0.097 0.000 0.842 158 G N 1.701 110.446 108.800 -0.091 0.000 2.417 158 G HA2 0.117 4.077 3.960 0.000 0.000 0.291 158 G HA3 0.117 4.077 3.960 0.000 0.000 0.291 158 G C -0.077 174.774 174.900 -0.083 0.000 1.094 158 G CA -0.101 44.953 45.100 -0.077 0.000 1.146 158 G HN 0.773 nan 8.290 nan 0.000 0.519 159 A N 0.822 123.584 122.820 -0.097 0.000 2.566 159 A HA 0.989 5.309 4.320 0.000 0.000 0.292 159 A C -2.538 174.975 177.584 -0.117 0.000 1.112 159 A CA -1.134 50.833 52.037 -0.115 0.000 0.707 159 A CB 1.702 20.605 19.000 -0.162 0.000 1.302 159 A HN 0.556 nan 8.150 nan 0.000 0.409 160 P HA 0.292 nan 4.420 nan 0.000 0.277 160 P C -0.719 176.434 177.300 -0.245 0.000 1.354 160 P CA 0.068 63.077 63.100 -0.152 0.000 0.891 160 P CB 0.148 31.752 31.700 -0.160 0.000 1.058 161 R N 4.397 124.785 120.500 -0.186 0.000 2.459 161 R HA 0.439 4.779 4.340 0.000 0.000 0.281 161 R C -1.839 174.330 176.300 -0.217 0.000 1.050 161 R CA -1.711 54.262 56.100 -0.211 0.000 1.055 161 R CB 0.218 30.450 30.300 -0.115 0.000 1.045 161 R HN 0.415 nan 8.270 nan 0.000 0.495 162 P HA 0.030 nan 4.420 nan 0.000 0.274 162 P C -0.066 177.199 177.300 -0.057 0.000 1.237 162 P CA -0.264 62.662 63.100 -0.291 0.000 0.793 162 P CB 1.244 32.644 31.700 -0.500 0.000 0.977 163 S N -0.015 115.668 115.700 -0.029 0.000 2.510 163 S HA 0.105 4.575 4.470 0.000 0.000 0.230 163 S C 1.012 175.652 174.600 0.067 0.000 1.066 163 S CA 0.543 58.776 58.200 0.055 0.000 0.941 163 S CB -0.569 62.667 63.200 0.061 0.000 0.829 163 S HN 0.679 nan 8.310 nan 0.000 0.530 164 S N 0.062 115.716 115.700 -0.077 0.000 2.900 164 S HA 0.487 4.957 4.470 0.000 0.000 0.320 164 S C 0.737 174.997 174.600 -0.567 0.000 1.130 164 S CA -0.371 57.728 58.200 -0.168 0.000 0.863 164 S CB -0.116 63.014 63.200 -0.116 0.000 1.295 164 S HN 0.661 nan 8.310 nan 0.000 0.596 165 W N 1.345 122.310 121.300 -0.559 0.000 2.576 165 W HA 0.102 4.762 4.660 0.000 0.000 0.270 165 W C 0.256 176.181 176.519 -0.990 0.000 1.255 165 W CA 1.386 58.228 57.345 -0.839 0.000 1.314 165 W CB -1.168 27.917 29.460 -0.626 0.000 1.101 165 W HN 0.734 nan 8.180 nan 0.000 0.595 166 D N 1.177 120.454 120.400 -1.871 0.000 2.301 166 D HA -0.098 4.542 4.640 0.000 0.000 0.206 166 D C 0.727 176.598 176.300 -0.714 0.000 0.979 166 D CA 0.699 53.696 54.000 -1.672 0.000 0.874 166 D CB -0.909 38.690 40.800 -2.001 0.000 0.968 166 D HN 0.187 nan 8.370 nan 0.000 0.510 167 D N 0.121 120.310 120.400 -0.352 0.000 2.232 167 D HA -0.166 4.474 4.640 0.000 0.000 0.242 167 D C 1.625 177.979 176.300 0.090 0.000 1.330 167 D CA -0.228 53.737 54.000 -0.057 0.000 0.954 167 D CB -0.094 40.715 40.800 0.014 0.000 1.202 167 D HN 0.212 nan 8.370 nan 0.000 0.530 168 Y N -1.908 118.390 120.300 -0.002 0.000 2.274 168 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 168 Y C 2.293 178.204 175.900 0.018 0.000 1.145 168 Y CA 2.014 60.116 58.100 0.002 0.000 1.203 168 Y CB -1.548 36.898 38.460 -0.025 0.000 0.984 168 Y HN 0.431 nan 8.280 nan 0.000 0.533 169 T N -3.007 111.053 114.554 -0.822 0.000 2.746 169 T HA -0.269 4.081 4.350 0.000 0.000 0.267 169 T C 1.220 175.692 174.700 -0.381 0.000 1.039 169 T CA 1.418 63.031 62.100 -0.812 0.000 1.142 169 T CB -1.176 67.208 68.868 -0.807 0.000 0.866 169 T HN 0.593 nan 8.240 nan 0.000 0.444 170 W N 2.378 123.522 121.300 -0.260 0.000 2.961 170 W HA 0.292 4.952 4.660 0.000 0.000 0.240 170 W C 2.454 178.946 176.519 -0.046 0.000 1.305 170 W CA -0.440 56.824 57.345 -0.134 0.000 1.465 170 W CB -0.488 28.896 29.460 -0.127 0.000 1.135 170 W HN 0.376 nan 8.180 nan 0.000 0.688 171 Q N 0.095 119.979 119.800 0.140 0.000 2.119 171 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 171 Q C 0.885 176.962 176.000 0.129 0.000 0.972 171 Q CA 1.334 57.216 55.803 0.132 0.000 0.847 171 Q CB -0.282 28.511 28.738 0.092 0.000 0.903 171 Q HN -0.011 nan 8.270 nan 0.000 0.433 172 S N -0.064 115.673 115.700 0.061 0.000 3.634 172 S HA -0.125 4.345 4.470 0.000 0.000 0.501 172 S C 0.866 175.503 174.600 0.062 0.000 0.789 172 S CA 0.308 58.537 58.200 0.047 0.000 1.378 172 S CB -1.224 62.026 63.200 0.083 0.000 0.896 172 S HN 0.660 nan 8.310 nan 0.000 0.703 173 S N -0.141 115.581 115.700 0.036 0.000 2.446 173 S HA 0.137 4.607 4.470 0.000 0.000 0.225 173 S C 1.392 176.014 174.600 0.035 0.000 1.016 173 S CA 0.885 59.110 58.200 0.043 0.000 0.943 173 S CB 0.247 63.469 63.200 0.037 0.000 0.786 173 S HN 0.566 nan 8.310 nan 0.000 0.508 174 S N 0.652 116.362 115.700 0.017 0.000 2.769 174 S HA 0.307 4.777 4.470 0.000 0.000 0.258 174 S C -0.229 174.370 174.600 -0.001 0.000 1.080 174 S CA -0.558 57.649 58.200 0.011 0.000 0.943 174 S CB -0.089 63.109 63.200 -0.004 0.000 0.893 174 S HN 0.392 nan 8.310 nan 0.000 0.490 175 N N 4.382 123.064 118.700 -0.029 0.000 2.423 175 N HA 0.135 4.875 4.740 0.000 0.000 0.275 175 N C -2.729 172.792 175.510 0.019 0.000 1.283 175 N CA -0.532 52.486 53.050 -0.054 0.000 0.932 175 N CB 0.244 38.669 38.487 -0.103 0.000 1.185 175 N HN 0.321 nan 8.380 nan 0.000 0.483 176 P HA 0.135 nan 4.420 nan 0.000 0.271 176 P C -0.666 176.704 177.300 0.116 0.000 1.216 176 P CA -0.046 63.126 63.100 0.120 0.000 0.771 176 P CB 0.910 32.713 31.700 0.170 0.000 0.864 177 S N 2.514 118.256 115.700 0.070 0.000 2.564 177 S HA 0.611 5.081 4.470 0.000 0.000 0.274 177 S C -0.559 174.001 174.600 -0.067 0.000 1.124 177 S CA -0.582 57.603 58.200 -0.025 0.000 0.869 177 S CB 1.127 64.259 63.200 -0.113 0.000 1.105 177 S HN 0.263 nan 8.310 nan 0.000 0.472 178 I N 2.072 122.547 120.570 -0.158 0.000 2.465 178 I HA 0.467 4.637 4.170 0.000 0.000 0.291 178 I C -1.334 174.632 176.117 -0.252 0.000 1.014 178 I CA -0.615 60.639 61.300 -0.076 0.000 1.093 178 I CB 1.204 39.228 38.000 0.040 0.000 1.267 178 I HN 0.541 nan 8.210 nan 0.000 0.431 179 F N 6.092 126.130 119.950 0.147 0.000 2.388 179 F HA 0.332 4.859 4.527 0.000 0.000 0.358 179 F C -0.166 175.737 175.800 0.171 0.000 1.122 179 F CA -0.577 57.504 58.000 0.134 0.000 1.056 179 F CB 0.988 40.038 39.000 0.085 0.000 1.155 179 F HN 0.287 nan 8.300 nan 0.000 0.461 180 Y N 4.814 125.195 120.300 0.136 0.000 2.341 180 Y HA 0.593 5.143 4.550 0.000 0.000 0.337 180 Y C -0.860 175.063 175.900 0.040 0.000 1.014 180 Y CA -2.022 56.093 58.100 0.025 0.000 1.111 180 Y CB 1.540 39.873 38.460 -0.213 0.000 1.194 180 Y HN 0.590 nan 8.280 nan 0.000 0.462 181 M N 7.851 127.159 119.600 -0.487 0.000 2.061 181 M HA 0.286 4.766 4.480 0.000 0.000 0.346 181 M C -1.730 174.032 176.300 -0.897 0.000 1.112 181 M CA -0.544 54.469 55.300 -0.478 0.000 1.021 181 M CB 0.136 32.609 32.600 -0.212 0.000 1.530 181 M HN 0.656 nan 8.290 nan 0.000 0.437 182 Y N 4.971 124.796 120.300 -0.791 0.000 2.712 182 Y HA 0.334 4.884 4.550 0.000 0.000 0.333 182 Y C 1.232 176.961 175.900 -0.285 0.000 1.225 182 Y CA 2.049 59.798 58.100 -0.585 0.000 1.499 182 Y CB 0.507 38.896 38.460 -0.118 0.000 1.288 182 Y HN 0.946 nan 8.280 nan 0.000 0.575 183 G N 3.311 111.736 108.800 -0.624 0.000 2.259 183 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 183 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 183 G C 0.248 175.061 174.900 -0.145 0.000 1.001 183 G CA -0.047 44.847 45.100 -0.343 0.000 0.627 183 G HN 0.608 nan 8.290 nan 0.000 0.501 184 N N 1.196 119.850 118.700 -0.077 0.000 2.327 184 N HA 0.578 5.318 4.740 0.000 0.000 0.257 184 N C 0.903 176.530 175.510 0.194 0.000 1.281 184 N CA 0.436 53.530 53.050 0.074 0.000 0.942 184 N CB 0.407 38.955 38.487 0.101 0.000 1.199 184 N HN 0.796 nan 8.380 nan 0.000 0.532 185 A N 0.851 123.750 122.820 0.133 0.000 2.520 185 A HA 0.204 4.524 4.320 0.000 0.000 0.235 185 A C -2.027 175.582 177.584 0.042 0.000 1.065 185 A CA -0.567 51.511 52.037 0.069 0.000 0.764 185 A CB -0.741 18.283 19.000 0.040 0.000 1.002 185 A HN 0.391 nan 8.150 nan 0.000 0.502 186 P HA 0.165 nan 4.420 nan 0.000 0.265 186 P C -2.308 174.928 177.300 -0.106 0.000 1.222 186 P CA -0.456 62.550 63.100 -0.157 0.000 0.767 186 P CB 0.120 31.735 31.700 -0.141 0.000 0.801 187 P HA 0.213 nan 4.420 nan 0.000 0.271 187 P C -0.429 176.958 177.300 0.145 0.000 1.216 187 P CA -0.058 63.085 63.100 0.070 0.000 0.776 187 P CB 0.872 32.648 31.700 0.127 0.000 0.881 188 R N 2.703 123.267 120.500 0.108 0.000 2.710 188 R HA 0.836 5.176 4.340 0.000 0.000 0.270 188 R C -0.986 175.350 176.300 0.059 0.000 1.021 188 R CA -0.755 55.358 56.100 0.022 0.000 0.889 188 R CB 1.461 31.724 30.300 -0.060 0.000 1.243 188 R HN 0.564 nan 8.270 nan 0.000 0.464 189 M N -0.436 119.177 119.600 0.022 0.000 2.833 189 M HA 0.590 5.070 4.480 0.000 0.000 0.270 189 M C -1.456 174.850 176.300 0.011 0.000 1.209 189 M CA -0.939 54.392 55.300 0.051 0.000 0.826 189 M CB 2.241 34.910 32.600 0.114 0.000 1.657 189 M HN 0.443 nan 8.290 nan 0.000 0.492 190 S N 0.862 116.578 115.700 0.028 0.000 2.513 190 S HA 0.848 5.318 4.470 0.000 0.000 0.299 190 S C -0.944 173.675 174.600 0.032 0.000 1.087 190 S CA -0.725 57.483 58.200 0.014 0.000 1.012 190 S CB 1.477 64.689 63.200 0.020 0.000 1.044 190 S HN 0.553 nan 8.310 nan 0.000 0.485 191 I N 3.139 123.722 120.570 0.022 0.000 2.545 191 I HA 0.412 4.582 4.170 0.000 0.000 0.292 191 I C -2.475 173.672 176.117 0.050 0.000 1.040 191 I CA -2.571 58.746 61.300 0.028 0.000 1.068 191 I CB 2.305 40.300 38.000 -0.008 0.000 1.251 191 I HN 0.355 nan 8.210 nan 0.000 0.424 192 P HA -0.023 nan 4.420 nan 0.000 0.275 192 P C -0.854 176.492 177.300 0.077 0.000 1.266 192 P CA -0.264 62.889 63.100 0.089 0.000 0.793 192 P CB 0.312 32.057 31.700 0.075 0.000 1.074 193 Y N 1.241 121.553 120.300 0.020 0.000 2.781 193 Y HA 0.054 4.604 4.550 0.000 0.000 0.365 193 Y C 1.115 176.983 175.900 -0.053 0.000 1.291 193 Y CA -0.107 57.948 58.100 -0.074 0.000 1.772 193 Y CB -0.520 37.837 38.460 -0.171 0.000 1.361 193 Y HN 0.044 nan 8.280 nan 0.000 0.484 194 V N 2.869 122.486 119.914 -0.496 0.000 3.506 194 V HA 0.285 4.405 4.120 0.000 0.000 0.263 194 V C 1.350 177.230 176.094 -0.357 0.000 1.203 194 V CA 0.362 62.477 62.300 -0.308 0.000 1.133 194 V CB -1.115 30.648 31.823 -0.100 0.000 0.802 194 V HN 0.815 nan 8.190 nan 0.000 0.459 195 G N 1.722 110.085 108.800 -0.728 0.000 2.464 195 G HA2 0.154 4.114 3.960 0.000 0.000 0.231 195 G HA3 0.154 4.114 3.960 0.000 0.000 0.231 195 G C 0.905 175.752 174.900 -0.089 0.000 1.267 195 G CA 0.454 45.398 45.100 -0.261 0.000 0.863 195 G HN 0.522 nan 8.290 nan 0.000 0.559 196 I N -0.610 120.034 120.570 0.122 0.000 2.928 196 I HA 0.265 4.435 4.170 0.000 0.000 0.266 196 I C 1.171 177.325 176.117 0.062 0.000 1.234 196 I CA 1.000 62.335 61.300 0.059 0.000 1.483 196 I CB -1.582 36.423 38.000 0.008 0.000 1.097 196 I HN 0.410 nan 8.210 nan 0.000 0.455 197 A N 1.977 124.860 122.820 0.106 0.000 2.580 197 A HA 0.464 4.784 4.320 0.000 0.000 0.275 197 A C 0.797 178.440 177.584 0.098 0.000 1.321 197 A CA -0.151 51.938 52.037 0.086 0.000 0.924 197 A CB 0.181 19.240 19.000 0.098 0.000 1.512 197 A HN 0.317 nan 8.150 nan 0.000 0.492 198 N N -1.058 117.626 118.700 -0.028 0.000 2.415 198 N HA 0.365 5.105 4.740 0.000 0.000 0.176 198 N C 0.204 175.520 175.510 -0.323 0.000 1.042 198 N CA 0.793 53.758 53.050 -0.141 0.000 0.902 198 N CB 0.272 38.637 38.487 -0.204 0.000 0.986 198 N HN 0.740 nan 8.380 nan 0.000 0.447 199 A N -0.360 122.302 122.820 -0.264 0.000 2.530 199 A HA 0.578 4.898 4.320 0.000 0.000 0.288 199 A C -1.526 176.067 177.584 0.016 0.000 1.172 199 A CA -0.694 51.166 52.037 -0.293 0.000 0.733 199 A CB 0.494 19.266 19.000 -0.380 0.000 1.320 199 A HN 0.100 nan 8.150 nan 0.000 0.419 200 Y N 0.131 120.565 120.300 0.224 0.000 2.301 200 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 200 Y C 1.103 177.168 175.900 0.274 0.000 1.242 200 Y CA 0.317 58.558 58.100 0.235 0.000 1.323 200 Y CB 1.303 39.848 38.460 0.141 0.000 1.266 200 Y HN 0.541 nan 8.280 nan 0.000 0.527 201 S N 0.523 116.520 115.700 0.494 0.000 2.500 201 S HA 0.283 4.753 4.470 0.000 0.000 0.301 201 S C -0.143 174.690 174.600 0.389 0.000 1.092 201 S CA -0.707 57.738 58.200 0.408 0.000 1.030 201 S CB 0.338 63.830 63.200 0.486 0.000 1.031 201 S HN 0.768 nan 8.310 nan 0.000 0.483 202 H N 3.074 122.323 119.070 0.297 0.000 2.547 202 H HA 0.258 4.814 4.556 0.000 0.000 0.266 202 H C -0.441 174.662 175.328 -0.374 0.000 0.988 202 H CA 0.203 56.325 56.048 0.124 0.000 1.147 202 H CB 0.295 30.204 29.762 0.246 0.000 1.365 202 H HN 0.400 nan 8.280 nan 0.000 0.589 203 F N -0.761 119.308 119.950 0.198 0.000 2.764 203 F HA 0.394 4.922 4.527 0.000 0.000 0.347 203 F C -1.143 174.772 175.800 0.192 0.000 1.151 203 F CA -1.182 56.889 58.000 0.119 0.000 1.021 203 F CB 1.779 40.798 39.000 0.031 0.000 1.438 203 F HN -0.202 nan 8.300 nan 0.000 0.516 204 Y N 0.865 121.239 120.300 0.124 0.000 2.246 204 Y HA 0.173 4.723 4.550 0.000 0.000 0.315 204 Y C -1.308 174.539 175.900 -0.089 0.000 1.251 204 Y CA -1.370 56.750 58.100 0.034 0.000 1.212 204 Y CB 0.748 39.189 38.460 -0.031 0.000 1.277 204 Y HN 0.512 nan 8.280 nan 0.000 0.398 205 D N 3.845 124.082 120.400 -0.270 0.000 2.767 205 D HA 0.542 5.182 4.640 0.000 0.000 0.241 205 D C 0.079 176.285 176.300 -0.158 0.000 1.187 205 D CA 0.939 54.852 54.000 -0.145 0.000 0.999 205 D CB -0.111 40.685 40.800 -0.006 0.000 1.042 205 D HN 0.838 nan 8.370 nan 0.000 0.510 206 G N -0.032 108.611 108.800 -0.263 0.000 2.488 206 G HA2 0.401 4.361 3.960 0.000 0.000 0.301 206 G HA3 0.401 4.361 3.960 0.000 0.000 0.301 206 G C -1.331 173.507 174.900 -0.104 0.000 1.339 206 G CA -0.822 44.255 45.100 -0.039 0.000 0.803 206 G HN 0.087 nan 8.290 nan 0.000 0.482 207 F N 0.375 120.530 119.950 0.341 0.000 2.408 207 F HA 0.662 5.189 4.527 0.000 0.000 0.325 207 F C 1.505 177.488 175.800 0.305 0.000 1.082 207 F CA 0.305 58.488 58.000 0.304 0.000 1.032 207 F CB 1.737 40.865 39.000 0.213 0.000 1.259 207 F HN 0.678 nan 8.300 nan 0.000 0.503 208 A N 1.766 124.849 122.820 0.439 0.000 1.935 208 A HA 0.096 4.416 4.320 0.000 0.000 0.211 208 A C 0.760 178.520 177.584 0.292 0.000 1.388 208 A CA 0.740 52.942 52.037 0.275 0.000 0.600 208 A CB -0.442 18.687 19.000 0.215 0.000 1.011 208 A HN 0.762 nan 8.150 nan 0.000 0.481 209 R N -1.073 119.606 120.500 0.297 0.000 2.543 209 R HA 0.549 4.889 4.340 0.000 0.000 0.268 209 R C -0.906 175.612 176.300 0.364 0.000 1.067 209 R CA -0.426 55.809 56.100 0.225 0.000 1.142 209 R CB 0.095 30.434 30.300 0.064 0.000 1.110 209 R HN 0.120 nan 8.270 nan 0.000 0.549 210 V N 2.848 122.900 119.914 0.230 0.000 2.508 210 V HA 0.263 4.383 4.120 0.000 0.000 0.281 210 V C -1.760 174.450 176.094 0.194 0.000 1.041 210 V CA -1.436 60.971 62.300 0.179 0.000 1.016 210 V CB 0.674 32.554 31.823 0.096 0.000 0.984 210 V HN 0.858 nan 8.190 nan 0.000 0.478 211 P HA 0.292 nan 4.420 nan 0.000 0.276 211 P C -0.563 176.751 177.300 0.024 0.000 1.264 211 P CA -0.030 63.145 63.100 0.124 0.000 0.769 211 P CB 0.817 32.514 31.700 -0.007 0.000 0.840 212 L N 1.701 122.950 121.223 0.042 0.000 2.440 212 L HA 0.332 4.672 4.340 0.000 0.000 0.262 212 L C 2.083 178.956 176.870 0.005 0.000 1.072 212 L CA -0.901 53.948 54.840 0.016 0.000 0.798 212 L CB 0.131 42.204 42.059 0.023 0.000 1.307 212 L HN 0.358 nan 8.230 nan 0.000 0.475 213 E N 0.854 121.053 120.200 -0.001 0.000 3.533 213 E HA -0.169 4.181 4.350 0.000 0.000 0.478 213 E C 0.770 177.371 176.600 0.000 0.000 0.791 213 E CA 0.870 57.268 56.400 -0.005 0.000 3.034 213 E CB -0.323 29.375 29.700 -0.004 0.000 0.943 213 E HN 0.789 nan 8.360 nan 0.000 0.476 214 G N 0.680 109.481 108.800 0.002 0.000 2.451 214 G HA2 -0.161 3.799 3.960 0.000 0.000 0.287 214 G HA3 -0.161 3.799 3.960 0.000 0.000 0.287 214 G C 0.308 175.214 174.900 0.011 0.000 0.617 214 G CA 1.205 46.307 45.100 0.004 0.000 2.108 214 G HN 0.487 nan 8.290 nan 0.000 0.531 215 E N 1.164 121.373 120.200 0.015 0.000 2.645 215 E HA 0.236 4.586 4.350 0.000 0.000 0.198 215 E C 0.317 176.932 176.600 0.025 0.000 1.091 215 E CA -0.298 56.119 56.400 0.027 0.000 1.096 215 E CB 0.631 30.360 29.700 0.050 0.000 2.013 215 E HN 0.279 nan 8.360 nan 0.000 0.537 216 N N -1.160 117.553 118.700 0.023 0.000 2.406 216 N HA 0.228 4.968 4.740 0.000 0.000 0.283 216 N C -0.749 174.758 175.510 -0.005 0.000 1.074 216 N CA -0.021 53.038 53.050 0.015 0.000 0.916 216 N CB 2.156 40.661 38.487 0.030 0.000 1.639 216 N HN 0.110 nan 8.380 nan 0.000 0.485 217 T N -0.167 114.379 114.554 -0.014 0.000 2.699 217 T HA -0.210 4.140 4.350 0.000 0.000 0.268 217 T C 0.907 175.581 174.700 -0.043 0.000 1.036 217 T CA 2.087 64.169 62.100 -0.030 0.000 1.147 217 T CB -0.357 68.497 68.868 -0.023 0.000 0.862 217 T HN 0.759 nan 8.240 nan 0.000 0.446 218 D N 0.998 121.382 120.400 -0.027 0.000 2.349 218 D HA 0.331 4.971 4.640 0.000 0.000 0.224 218 D C 0.687 176.964 176.300 -0.038 0.000 1.029 218 D CA 0.075 54.057 54.000 -0.029 0.000 0.879 218 D CB -0.303 40.492 40.800 -0.008 0.000 0.906 218 D HN 0.446 nan 8.370 nan 0.000 0.528 219 A N -0.489 122.304 122.820 -0.045 0.000 2.310 219 A HA 0.560 4.880 4.320 0.000 0.000 0.260 219 A C 1.799 179.227 177.584 -0.260 0.000 1.112 219 A CA 0.145 52.152 52.037 -0.050 0.000 0.804 219 A CB -0.258 18.769 19.000 0.045 0.000 1.081 219 A HN 0.732 nan 8.150 nan 0.000 0.499 220 G N -0.056 108.384 108.800 -0.600 0.000 2.317 220 G HA2 -0.326 3.634 3.960 0.000 0.000 0.227 220 G HA3 -0.326 3.634 3.960 0.000 0.000 0.227 220 G C 0.755 175.317 174.900 -0.562 0.000 1.042 220 G CA 1.144 45.560 45.100 -1.141 0.000 0.623 220 G HN 1.288 nan 8.290 nan 0.000 0.509 221 D N 1.193 121.502 120.400 -0.152 0.000 2.230 221 D HA -0.177 4.463 4.640 0.000 0.000 0.189 221 D C 1.935 178.308 176.300 0.122 0.000 1.006 221 D CA 2.958 56.980 54.000 0.037 0.000 0.853 221 D CB -1.432 39.394 40.800 0.045 0.000 0.959 221 D HN 0.486 nan 8.370 nan 0.000 0.449 222 T N -0.767 113.914 114.554 0.210 0.000 2.995 222 T HA 0.002 4.352 4.350 0.000 0.000 0.269 222 T C 0.967 175.870 174.700 0.338 0.000 1.091 222 T CA 0.942 63.197 62.100 0.258 0.000 1.128 222 T CB -0.512 68.523 68.868 0.278 0.000 0.891 222 T HN 0.467 nan 8.240 nan 0.000 0.492 223 F N -0.010 120.051 119.950 0.185 0.000 2.983 223 F HA 0.590 5.117 4.527 0.000 0.000 0.307 223 F C -0.092 175.830 175.800 0.203 0.000 1.218 223 F CA -1.947 56.160 58.000 0.177 0.000 1.323 223 F CB -0.525 38.580 39.000 0.175 0.000 0.989 223 F HN -0.008 nan 8.300 nan 0.000 0.509 224 Y N 1.435 121.693 120.300 -0.070 0.000 2.457 224 Y HA 0.689 5.239 4.550 0.000 0.000 0.333 224 Y C 0.595 176.393 175.900 -0.169 0.000 1.119 224 Y CA -0.118 57.717 58.100 -0.442 0.000 1.143 224 Y CB 1.412 39.533 38.460 -0.565 0.000 1.230 224 Y HN 0.589 nan 8.280 nan 0.000 0.469 225 G N 3.387 111.637 108.800 -0.916 0.000 2.781 225 G HA2 -0.287 3.673 3.960 0.000 0.000 0.683 225 G HA3 -0.287 3.673 3.960 0.000 0.000 0.683 225 G C -0.154 174.607 174.900 -0.232 0.000 1.390 225 G CA -0.238 44.476 45.100 -0.642 0.000 0.850 225 G HN 1.096 nan 8.290 nan 0.000 0.557 226 L N 0.999 122.138 121.223 -0.139 0.000 2.043 226 L HA -0.057 4.283 4.340 0.000 0.000 0.212 226 L C 3.110 179.909 176.870 -0.120 0.000 1.075 226 L CA 3.047 57.829 54.840 -0.098 0.000 0.752 226 L CB -0.666 41.347 42.059 -0.076 0.000 0.891 226 L HN 1.390 nan 8.230 nan 0.000 0.432 227 V N -0.675 119.166 119.914 -0.122 0.000 2.380 227 V HA -0.317 3.803 4.120 0.000 0.000 0.251 227 V C 2.614 178.661 176.094 -0.078 0.000 1.063 227 V CA 2.360 64.599 62.300 -0.102 0.000 1.055 227 V CB -0.495 31.276 31.823 -0.086 0.000 0.657 227 V HN 0.868 nan 8.190 nan 0.000 0.455 228 S N 0.102 115.764 115.700 -0.063 0.000 2.436 228 S HA -0.052 4.418 4.470 0.000 0.000 0.228 228 S C 1.788 176.350 174.600 -0.063 0.000 1.014 228 S CA 1.331 59.519 58.200 -0.021 0.000 0.950 228 S CB -0.433 62.807 63.200 0.066 0.000 0.784 228 S HN 0.839 nan 8.310 nan 0.000 0.504 229 I N -2.195 118.301 120.570 -0.123 0.000 3.616 229 I HA 0.399 4.569 4.170 0.000 0.000 0.296 229 I C 0.784 176.785 176.117 -0.193 0.000 1.226 229 I CA 0.093 61.287 61.300 -0.177 0.000 1.394 229 I CB -0.287 37.533 38.000 -0.299 0.000 1.171 229 I HN 0.015 nan 8.210 nan 0.000 0.442 230 N N 2.909 121.515 118.700 -0.157 0.000 3.250 230 N HA 0.083 4.823 4.740 0.000 0.000 0.307 230 N C -0.725 174.689 175.510 -0.159 0.000 1.355 230 N CA -0.172 52.793 53.050 -0.141 0.000 1.192 230 N CB -0.593 37.902 38.487 0.014 0.000 1.478 230 N HN 0.429 nan 8.380 nan 0.000 0.543 231 D N -0.609 119.636 120.400 -0.257 0.000 2.414 231 D HA -0.020 4.620 4.640 0.000 0.000 0.242 231 D C -0.232 175.800 176.300 -0.447 0.000 1.129 231 D CA 0.472 54.329 54.000 -0.238 0.000 0.885 231 D CB 0.344 41.024 40.800 -0.202 0.000 1.198 231 D HN 0.202 nan 8.370 nan 0.000 0.437 232 F N 2.197 122.131 119.950 -0.026 0.000 2.856 232 F HA 0.390 4.917 4.527 0.000 0.000 0.333 232 F C 1.068 176.931 175.800 0.106 0.000 1.200 232 F CA 0.251 58.275 58.000 0.040 0.000 1.128 232 F CB 0.932 39.955 39.000 0.038 0.000 1.172 232 F HN 0.763 nan 8.300 nan 0.000 0.511 233 G N 0.938 109.812 108.800 0.124 0.000 2.542 233 G HA2 -0.024 3.936 3.960 0.000 0.000 0.235 233 G HA3 -0.024 3.936 3.960 0.000 0.000 0.235 233 G C -0.912 174.045 174.900 0.094 0.000 1.286 233 G CA -0.484 44.663 45.100 0.079 0.000 0.904 233 G HN 0.827 nan 8.290 nan 0.000 0.577 234 V N -2.796 117.188 119.914 0.116 0.000 3.078 234 V HA 0.845 4.965 4.120 0.000 0.000 0.311 234 V C 0.221 176.471 176.094 0.259 0.000 1.138 234 V CA -1.282 61.083 62.300 0.108 0.000 1.007 234 V CB 1.885 33.729 31.823 0.035 0.000 1.045 234 V HN 1.094 nan 8.190 nan 0.000 0.432 235 L N 2.511 123.915 121.223 0.302 0.000 2.289 235 L HA 0.823 5.163 4.340 0.000 0.000 0.285 235 L C 0.436 177.454 176.870 0.246 0.000 1.049 235 L CA -0.456 54.582 54.840 0.329 0.000 0.804 235 L CB 1.561 43.869 42.059 0.415 0.000 1.195 235 L HN 1.002 nan 8.230 nan 0.000 0.428 236 A N 4.201 127.118 122.820 0.162 0.000 2.303 236 A HA 0.749 5.069 4.320 0.000 0.000 0.320 236 A C -0.680 177.158 177.584 0.423 0.000 1.192 236 A CA -0.460 51.693 52.037 0.194 0.000 0.821 236 A CB 1.294 20.131 19.000 -0.272 0.000 1.188 236 A HN 0.421 nan 8.150 nan 0.000 0.492 237 V N 3.485 123.731 119.914 0.553 0.000 2.604 237 V HA 0.757 4.877 4.120 0.000 0.000 0.305 237 V C 0.032 176.456 176.094 0.549 0.000 1.043 237 V CA -0.669 61.917 62.300 0.477 0.000 0.888 237 V CB 1.577 33.551 31.823 0.251 0.000 0.995 237 V HN 1.134 nan 8.190 nan 0.000 0.429 238 R N 3.127 123.858 120.500 0.386 0.000 2.799 238 R HA 0.925 5.265 4.340 0.000 0.000 0.270 238 R C -0.759 175.743 176.300 0.337 0.000 1.010 238 R CA -0.782 55.464 56.100 0.244 0.000 0.916 238 R CB 2.075 32.179 30.300 -0.326 0.000 1.228 238 R HN 0.715 nan 8.270 nan 0.000 0.469 239 A N 1.121 124.121 122.820 0.300 0.000 2.354 239 A HA 0.426 4.746 4.320 0.000 0.000 0.269 239 A C 0.606 178.239 177.584 0.082 0.000 1.109 239 A CA -0.791 51.258 52.037 0.021 0.000 0.800 239 A CB 1.056 19.973 19.000 -0.137 0.000 1.045 239 A HN 0.547 nan 8.150 nan 0.000 0.489 240 V N 2.348 122.263 119.914 0.002 0.000 3.307 240 V HA -0.039 4.081 4.120 0.000 0.000 0.253 240 V C 0.781 176.967 176.094 0.154 0.000 1.149 240 V CA 0.673 63.052 62.300 0.132 0.000 1.112 240 V CB -1.199 30.696 31.823 0.121 0.000 0.777 240 V HN 0.861 nan 8.190 nan 0.000 0.464 241 N N 0.724 119.420 118.700 -0.006 0.000 2.371 241 N HA 0.256 4.996 4.740 0.000 0.000 0.243 241 N C 0.186 175.694 175.510 -0.003 0.000 1.287 241 N CA -0.193 52.842 53.050 -0.026 0.000 0.911 241 N CB 0.339 38.744 38.487 -0.137 0.000 1.142 241 N HN 0.152 nan 8.380 nan 0.000 0.451 242 R N -0.391 120.117 120.500 0.015 0.000 2.541 242 R HA 0.355 4.695 4.340 0.000 0.000 0.263 242 R C -0.456 175.754 176.300 -0.150 0.000 1.112 242 R CA -0.337 55.770 56.100 0.012 0.000 1.170 242 R CB 0.553 30.915 30.300 0.102 0.000 1.167 242 R HN 0.601 nan 8.270 nan 0.000 0.582 243 S N 1.545 117.148 115.700 -0.161 0.000 2.525 243 S HA 0.098 4.568 4.470 0.000 0.000 0.285 243 S C -0.157 174.380 174.600 -0.106 0.000 1.283 243 S CA -0.215 57.867 58.200 -0.197 0.000 1.072 243 S CB 0.076 63.196 63.200 -0.133 0.000 0.867 243 S HN 0.450 nan 8.310 nan 0.000 0.492 244 N N 2.879 121.515 118.700 -0.107 0.000 2.491 244 N HA 0.378 5.118 4.740 0.000 0.000 0.279 244 N C -1.750 173.719 175.510 -0.068 0.000 1.236 244 N CA -1.814 51.204 53.050 -0.055 0.000 0.982 244 N CB 0.246 38.722 38.487 -0.018 0.000 1.194 244 N HN 0.181 nan 8.380 nan 0.000 0.582 245 P HA -0.073 nan 4.420 nan 0.000 0.217 245 P C -0.510 176.567 177.300 -0.372 0.000 1.150 245 P CA 1.360 64.322 63.100 -0.229 0.000 0.832 245 P CB 0.152 31.682 31.700 -0.283 0.000 0.787 246 H N -1.216 117.840 119.070 -0.023 0.000 2.467 246 H HA 0.238 4.794 4.556 0.000 0.000 0.331 246 H C 0.191 175.526 175.328 0.011 0.000 1.120 246 H CA -0.036 56.004 56.048 -0.013 0.000 1.270 246 H CB 0.604 30.351 29.762 -0.025 0.000 1.466 246 H HN -0.122 nan 8.280 nan 0.000 0.504 247 T N 4.010 118.632 114.554 0.114 0.000 2.832 247 T HA 0.263 4.614 4.350 0.000 0.000 0.296 247 T C 0.706 175.496 174.700 0.151 0.000 0.968 247 T CA -0.226 61.920 62.100 0.076 0.000 1.107 247 T CB 0.456 69.357 68.868 0.054 0.000 0.916 247 T HN 0.364 nan 8.240 nan 0.000 0.517 248 I N 2.668 123.279 120.570 0.068 0.000 2.530 248 I HA 0.481 4.651 4.170 0.000 0.000 0.297 248 I C -0.775 175.358 176.117 0.027 0.000 1.011 248 I CA -1.027 60.295 61.300 0.037 0.000 1.107 248 I CB 1.577 39.538 38.000 -0.064 0.000 1.285 248 I HN 0.693 nan 8.210 nan 0.000 0.436 249 H N 4.744 123.786 119.070 -0.045 0.000 2.495 249 H HA 0.598 5.154 4.556 0.000 0.000 0.348 249 H C -1.542 173.762 175.328 -0.039 0.000 1.113 249 H CA -0.267 55.764 56.048 -0.030 0.000 1.195 249 H CB 1.728 31.482 29.762 -0.014 0.000 1.521 249 H HN 0.501 nan 8.280 nan 0.000 0.509 250 T N 3.751 117.881 114.554 -0.705 0.000 2.848 250 T HA 0.394 4.744 4.350 0.000 0.000 0.285 250 T C -0.675 173.678 174.700 -0.578 0.000 0.995 250 T CA -0.887 60.888 62.100 -0.542 0.000 0.970 250 T CB 1.199 69.965 68.868 -0.169 0.000 0.976 250 T HN 0.566 nan 8.240 nan 0.000 0.441 251 S N 1.857 117.303 115.700 -0.423 0.000 2.437 251 S HA 0.579 5.049 4.470 0.000 0.000 0.305 251 S C -0.362 174.081 174.600 -0.263 0.000 1.109 251 S CA -0.666 57.404 58.200 -0.218 0.000 1.099 251 S CB 1.376 64.523 63.200 -0.088 0.000 1.004 251 S HN 0.614 nan 8.310 nan 0.000 0.475 252 V N 5.506 125.199 119.914 -0.367 0.000 2.459 252 V HA 0.570 4.690 4.120 0.000 0.000 0.295 252 V C -0.706 175.134 176.094 -0.423 0.000 1.029 252 V CA -0.727 61.186 62.300 -0.644 0.000 0.874 252 V CB 1.285 32.455 31.823 -1.087 0.000 0.985 252 V HN 0.840 nan 8.190 nan 0.000 0.438 253 R N 4.629 124.930 120.500 -0.332 0.000 2.393 253 R HA 0.653 4.994 4.340 0.000 0.000 0.310 253 R C -1.245 174.925 176.300 -0.217 0.000 0.968 253 R CA -0.687 55.249 56.100 -0.274 0.000 0.867 253 R CB 2.171 32.371 30.300 -0.166 0.000 1.124 253 R HN 0.583 nan 8.270 nan 0.000 0.450 254 V N 4.541 124.235 119.914 -0.368 0.000 2.383 254 V HA 0.272 4.392 4.120 0.000 0.000 0.275 254 V C -0.746 175.041 176.094 -0.510 0.000 1.036 254 V CA -0.484 61.642 62.300 -0.290 0.000 0.889 254 V CB 0.538 32.132 31.823 -0.381 0.000 0.985 254 V HN 0.595 nan 8.190 nan 0.000 0.459 255 Y N 4.554 124.645 120.300 -0.349 0.000 2.377 255 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 255 Y C 0.292 176.009 175.900 -0.304 0.000 1.011 255 Y CA -0.728 57.201 58.100 -0.285 0.000 1.093 255 Y CB 1.936 40.241 38.460 -0.259 0.000 1.201 255 Y HN 0.430 nan 8.280 nan 0.000 0.455 256 M N 3.681 123.220 119.600 -0.102 0.000 2.395 256 M HA 0.384 4.864 4.480 0.000 0.000 0.307 256 M C -1.014 175.211 176.300 -0.124 0.000 1.091 256 M CA -0.828 54.392 55.300 -0.134 0.000 0.919 256 M CB 2.456 34.975 32.600 -0.134 0.000 1.662 256 M HN 0.493 nan 8.290 nan 0.000 0.440 257 K N 5.024 125.332 120.400 -0.154 0.000 2.535 257 K HA 0.491 4.811 4.320 0.000 0.000 0.253 257 K C -2.724 173.721 176.600 -0.258 0.000 0.953 257 K CA -1.503 54.685 56.287 -0.165 0.000 0.863 257 K CB 1.955 34.382 32.500 -0.122 0.000 1.111 257 K HN 0.234 nan 8.250 nan 0.000 0.431 258 P HA 0.093 nan 4.420 nan 0.000 0.281 258 P C -1.410 175.664 177.300 -0.375 0.000 1.286 258 P CA -0.089 62.564 63.100 -0.744 0.000 0.772 258 P CB 0.594 31.253 31.700 -1.735 0.000 0.862 259 K N 2.135 122.398 120.400 -0.228 0.000 2.350 259 K HA 0.432 4.752 4.320 0.000 0.000 0.241 259 K C -0.363 176.174 176.600 -0.105 0.000 0.994 259 K CA -0.975 55.207 56.287 -0.176 0.000 0.839 259 K CB 0.923 33.250 32.500 -0.288 0.000 1.244 259 K HN 0.468 nan 8.250 nan 0.000 0.443 260 H N -0.844 118.256 119.070 0.049 0.000 2.903 260 H HA -0.149 4.407 4.556 0.000 0.000 0.285 260 H C -0.474 174.885 175.328 0.051 0.000 1.231 260 H CA 0.269 56.347 56.048 0.051 0.000 1.135 260 H CB -1.387 28.415 29.762 0.067 0.000 1.328 260 H HN 0.571 nan 8.280 nan 0.000 0.388 261 I N 2.043 122.681 120.570 0.112 0.000 2.472 261 I HA 0.323 4.493 4.170 0.000 0.000 0.290 261 I C 0.491 176.555 176.117 -0.088 0.000 1.016 261 I CA -0.454 60.867 61.300 0.035 0.000 1.348 261 I CB 0.395 38.327 38.000 -0.113 0.000 1.417 261 I HN 0.273 nan 8.210 nan 0.000 0.521 262 R N 5.847 126.234 120.500 -0.189 0.000 2.668 262 R HA 0.710 5.050 4.340 0.000 0.000 0.272 262 R C -1.915 173.974 176.300 -0.686 0.000 1.019 262 R CA -0.776 55.047 56.100 -0.462 0.000 0.894 262 R CB 1.320 31.313 30.300 -0.513 0.000 1.228 262 R HN 0.540 nan 8.270 nan 0.000 0.460 263 C N 0.577 119.335 119.300 -0.904 0.000 2.994 263 C HA 0.710 5.170 4.460 0.000 0.000 0.304 263 C C -0.960 173.626 174.990 -0.674 0.000 1.273 263 C CA -0.562 58.049 59.018 -0.680 0.000 1.537 263 C CB 1.796 29.017 27.740 -0.865 0.000 2.001 263 C HN 0.791 nan 8.230 nan 0.000 0.471 264 W N -0.677 120.659 121.300 0.060 0.000 3.033 264 W HA 0.455 5.115 4.660 0.000 0.000 0.336 264 W C -0.658 176.048 176.519 0.313 0.000 1.173 264 W CA -0.730 56.719 57.345 0.174 0.000 1.185 264 W CB 1.468 31.051 29.460 0.205 0.000 1.425 264 W HN 0.841 nan 8.180 nan 0.000 0.536 265 C N 2.135 121.734 119.300 0.498 0.000 2.299 265 C HA -0.163 4.297 4.460 0.000 0.000 0.261 265 C C -2.094 173.113 174.990 0.362 0.000 0.903 265 C CA -1.253 57.988 59.018 0.371 0.000 2.904 265 C CB -2.350 25.590 27.740 0.332 0.000 1.688 265 C HN 0.170 nan 8.230 nan 0.000 0.349 266 P HA 0.524 nan 4.420 nan 0.000 0.272 266 P C -0.042 177.334 177.300 0.127 0.000 1.223 266 P CA 0.184 63.444 63.100 0.267 0.000 0.784 266 P CB 0.563 32.396 31.700 0.222 0.000 0.923 267 R N 0.774 121.316 120.500 0.071 0.000 2.799 267 R HA 0.735 5.075 4.340 0.000 0.000 0.270 267 R C -2.989 173.306 176.300 -0.009 0.000 1.010 267 R CA -2.338 53.761 56.100 -0.001 0.000 0.916 267 R CB -0.324 29.924 30.300 -0.087 0.000 1.228 267 R HN 0.133 nan 8.270 nan 0.000 0.469 268 P HA 0.239 nan 4.420 nan 0.000 0.272 268 P C -2.421 174.739 177.300 -0.233 0.000 1.223 268 P CA -1.128 61.919 63.100 -0.088 0.000 0.784 268 P CB 0.033 31.691 31.700 -0.071 0.000 0.923 269 P HA 0.223 nan 4.420 nan 0.000 0.274 269 P C -0.437 176.682 177.300 -0.302 0.000 1.237 269 P CA -0.438 62.306 63.100 -0.593 0.000 0.793 269 P CB 0.414 31.734 31.700 -0.634 0.000 0.977 270 R N 1.682 122.028 120.500 -0.257 0.000 2.480 270 R HA 0.219 4.559 4.340 0.000 0.000 0.303 270 R C 0.849 177.002 176.300 -0.244 0.000 0.985 270 R CA 0.672 56.621 56.100 -0.251 0.000 1.051 270 R CB -0.700 29.361 30.300 -0.398 0.000 0.935 270 R HN 0.566 nan 8.270 nan 0.000 0.410 271 A N 4.484 127.184 122.820 -0.200 0.000 1.956 271 A HA 0.152 4.472 4.320 0.000 0.000 0.212 271 A C 0.488 177.980 177.584 -0.153 0.000 1.188 271 A CA 0.790 52.737 52.037 -0.149 0.000 0.675 271 A CB -0.098 18.838 19.000 -0.106 0.000 0.845 271 A HN 0.588 nan 8.150 nan 0.000 0.455 272 V N -3.099 116.703 119.914 -0.187 0.000 3.177 272 V HA 0.590 4.710 4.120 0.000 0.000 0.319 272 V C 0.078 176.033 176.094 -0.232 0.000 1.125 272 V CA -1.471 60.733 62.300 -0.161 0.000 1.029 272 V CB 0.714 32.469 31.823 -0.113 0.000 1.119 272 V HN 0.139 nan 8.190 nan 0.000 0.452 273 L N 1.245 122.381 121.223 -0.146 0.000 2.456 273 L HA 0.290 4.630 4.340 0.000 0.000 0.272 273 L C -0.013 176.792 176.870 -0.108 0.000 1.189 273 L CA 0.526 55.298 54.840 -0.113 0.000 0.846 273 L CB -0.344 41.697 42.059 -0.030 0.000 1.111 273 L HN 0.773 nan 8.230 nan 0.000 0.475 274 Y N 2.124 122.414 120.300 -0.017 0.000 2.300 274 Y HA 0.285 4.835 4.550 0.000 0.000 0.328 274 Y C 0.842 176.730 175.900 -0.019 0.000 1.270 274 Y CA -0.280 57.808 58.100 -0.020 0.000 1.352 274 Y CB 0.744 39.186 38.460 -0.031 0.000 1.286 274 Y HN 0.456 nan 8.280 nan 0.000 0.536 275 R N 1.487 122.101 120.500 0.190 0.000 2.513 275 R HA 0.443 4.783 4.340 0.000 0.000 0.283 275 R C 0.058 176.382 176.300 0.041 0.000 1.535 275 R CA 0.415 56.567 56.100 0.087 0.000 1.315 275 R CB 0.106 30.441 30.300 0.059 0.000 1.163 275 R HN 0.954 nan 8.270 nan 0.000 0.573 276 G N 2.286 111.086 108.800 -0.001 0.000 2.528 276 G HA2 -0.314 3.646 3.960 0.000 0.000 0.262 276 G HA3 -0.314 3.646 3.960 0.000 0.000 0.262 276 G C 0.526 175.355 174.900 -0.118 0.000 1.200 276 G CA 0.139 45.208 45.100 -0.053 0.000 0.951 276 G HN 0.524 nan 8.290 nan 0.000 0.566 277 E N 1.122 121.250 120.200 -0.121 0.000 2.077 277 E HA 0.001 4.351 4.350 0.000 0.000 0.193 277 E C 2.055 178.549 176.600 -0.177 0.000 0.989 277 E CA 1.338 57.632 56.400 -0.177 0.000 0.800 277 E CB -0.670 28.944 29.700 -0.143 0.000 0.746 277 E HN 0.772 nan 8.360 nan 0.000 0.452 278 G N 0.431 109.174 108.800 -0.095 0.000 2.489 278 G HA2 0.161 4.121 3.960 0.000 0.000 0.271 278 G HA3 0.161 4.121 3.960 0.000 0.000 0.271 278 G C 0.998 175.888 174.900 -0.017 0.000 1.427 278 G CA 0.372 45.436 45.100 -0.061 0.000 1.057 278 G HN 0.138 nan 8.290 nan 0.000 0.532 279 V N -2.241 117.702 119.914 0.049 0.000 3.647 279 V HA 0.221 4.341 4.120 0.000 0.000 0.279 279 V C 0.155 176.330 176.094 0.135 0.000 1.314 279 V CA 0.041 62.422 62.300 0.135 0.000 1.125 279 V CB -0.949 30.995 31.823 0.201 0.000 0.907 279 V HN 0.344 nan 8.190 nan 0.000 0.434 280 D N 1.355 121.815 120.400 0.101 0.000 2.360 280 D HA 0.478 5.119 4.640 0.000 0.000 0.242 280 D C 0.113 176.451 176.300 0.064 0.000 1.184 280 D CA 0.329 54.376 54.000 0.078 0.000 0.930 280 D CB 0.625 41.462 40.800 0.062 0.000 1.161 280 D HN 0.224 nan 8.370 nan 0.000 0.447 281 M N 0.411 120.035 119.600 0.039 0.000 2.872 281 M HA 0.573 5.053 4.480 0.000 0.000 0.290 281 M C -0.283 176.028 176.300 0.017 0.000 1.180 281 M CA -0.919 54.392 55.300 0.018 0.000 0.839 281 M CB 1.381 33.983 32.600 0.004 0.000 1.667 281 M HN 0.375 nan 8.290 nan 0.000 0.512 282 I N -2.951 117.623 120.570 0.006 0.000 3.042 282 I HA 0.517 4.687 4.170 0.000 0.000 0.310 282 I C 0.635 176.753 176.117 0.001 0.000 1.117 282 I CA -0.799 60.505 61.300 0.007 0.000 1.003 282 I CB 2.074 40.079 38.000 0.008 0.000 1.228 282 I HN 0.787 nan 8.210 nan 0.000 0.443 283 S N 0.545 116.246 115.700 0.001 0.000 2.377 283 S HA -0.108 4.362 4.470 0.000 0.000 0.223 283 S C 1.655 176.252 174.600 -0.004 0.000 1.030 283 S CA 1.154 59.353 58.200 -0.001 0.000 0.970 283 S CB -0.412 62.788 63.200 0.001 0.000 0.830 283 S HN 0.741 nan 8.310 nan 0.000 0.473 284 S N 1.093 116.791 115.700 -0.003 0.000 2.650 284 S HA 0.581 5.051 4.470 0.000 0.000 0.219 284 S C 0.287 174.882 174.600 -0.008 0.000 0.960 284 S CA 0.190 58.387 58.200 -0.004 0.000 0.925 284 S CB -0.463 62.736 63.200 -0.002 0.000 0.775 284 S HN 0.797 nan 8.310 nan 0.000 0.525 285 A N 1.457 124.270 122.820 -0.012 0.000 2.969 285 A HA 0.569 4.889 4.320 0.000 0.000 0.303 285 A C -0.410 177.158 177.584 -0.027 0.000 1.198 285 A CA -0.830 51.196 52.037 -0.018 0.000 0.819 285 A CB -0.006 18.983 19.000 -0.018 0.000 1.385 285 A HN 0.543 nan 8.150 nan 0.000 0.479 286 I N 0.000 120.555 120.570 -0.026 0.000 2.984 286 I HA 0.000 4.170 4.170 0.000 0.000 0.288 286 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 286 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494