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 2zw3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.216 176.300 -0.141 0.000 2.045 2 D CA 0.000 53.729 54.000 -0.452 0.000 0.868 2 D CB 0.000 40.609 40.800 -0.318 0.000 0.688 3 W N 1.386 122.711 121.300 0.041 0.000 2.357 3 W HA 0.532 5.178 4.660 -0.023 0.000 0.317 3 W C 1.351 177.907 176.519 0.062 0.000 1.101 3 W CA -0.092 57.284 57.345 0.052 0.000 1.380 3 W CB 1.617 31.105 29.460 0.047 0.000 1.266 3 W HN 0.291 nan 8.180 nan 0.000 0.419 4 G N 0.634 109.628 108.800 0.322 0.000 2.659 4 G HA2 -0.383 3.563 3.960 -0.022 0.000 0.202 4 G HA3 -0.383 3.563 3.960 -0.022 0.000 0.202 4 G C 1.046 176.045 174.900 0.164 0.000 1.186 4 G CA 0.335 45.572 45.100 0.229 0.000 0.783 4 G HN 0.413 nan 8.290 nan 0.000 0.521 5 T N 1.061 115.690 114.554 0.124 0.000 2.833 5 T HA 0.102 4.438 4.350 -0.022 0.000 0.269 5 T C 2.455 177.203 174.700 0.081 0.000 1.054 5 T CA 2.004 64.155 62.100 0.084 0.000 1.135 5 T CB -0.230 68.668 68.868 0.051 0.000 0.869 5 T HN 0.381 nan 8.240 nan 0.000 0.466 6 L N -0.135 121.146 121.223 0.096 0.000 2.307 6 L HA 0.142 4.468 4.340 -0.022 0.000 0.211 6 L C 2.706 179.629 176.870 0.089 0.000 1.099 6 L CA 0.405 55.297 54.840 0.086 0.000 0.816 6 L CB -0.355 41.760 42.059 0.093 0.000 0.952 6 L HN 0.128 nan 8.230 nan 0.000 0.455 7 Q N -0.179 119.686 119.800 0.108 0.000 2.291 7 Q HA -0.113 4.213 4.340 -0.022 0.000 0.205 7 Q C 2.086 178.105 176.000 0.031 0.000 0.970 7 Q CA 1.619 57.468 55.803 0.077 0.000 0.876 7 Q CB -0.426 28.378 28.738 0.109 0.000 0.935 7 Q HN 0.366 nan 8.270 nan 0.000 0.455 8 T N -0.203 114.380 114.554 0.050 0.000 3.035 8 T HA 0.115 4.451 4.350 -0.022 0.000 0.259 8 T C 1.680 176.410 174.700 0.050 0.000 1.078 8 T CA 0.274 62.399 62.100 0.041 0.000 1.132 8 T CB -0.001 68.902 68.868 0.058 0.000 0.900 8 T HN 0.178 nan 8.240 nan 0.000 0.480 9 I N 0.897 121.500 120.570 0.055 0.000 2.264 9 I HA -0.125 4.032 4.170 -0.022 0.000 0.248 9 I C 1.962 178.115 176.117 0.060 0.000 1.111 9 I CA 1.400 62.734 61.300 0.056 0.000 1.382 9 I CB -0.217 37.815 38.000 0.052 0.000 1.060 9 I HN 0.222 nan 8.210 nan 0.000 0.418 10 L N -0.798 120.458 121.223 0.056 0.000 2.470 10 L HA 0.191 4.517 4.340 -0.022 0.000 0.219 10 L C 2.483 179.382 176.870 0.050 0.000 1.071 10 L CA 0.590 55.466 54.840 0.060 0.000 0.850 10 L CB -0.461 41.634 42.059 0.060 0.000 1.040 10 L HN 0.203 nan 8.230 nan 0.000 0.475 11 G N 0.003 108.816 108.800 0.022 0.000 2.396 11 G HA2 -0.119 3.827 3.960 -0.022 0.000 0.214 11 G HA3 -0.119 3.827 3.960 -0.022 0.000 0.214 11 G C 1.135 176.049 174.900 0.023 0.000 1.166 11 G CA 0.560 45.649 45.100 -0.018 0.000 0.793 11 G HN 0.392 nan 8.290 nan 0.000 0.533 12 G N 1.056 109.890 108.800 0.057 0.000 3.102 12 G HA2 0.405 4.351 3.960 -0.022 0.000 0.264 12 G HA3 0.405 4.351 3.960 -0.022 0.000 0.264 12 G C 0.214 175.199 174.900 0.143 0.000 0.788 12 G CA -0.397 44.768 45.100 0.108 0.000 2.029 12 G HN 0.246 nan 8.290 nan 0.000 0.608 13 V N 1.337 121.377 119.914 0.211 0.000 3.139 13 V HA -0.053 4.053 4.120 -0.022 0.000 0.307 13 V C 1.591 177.797 176.094 0.186 0.000 1.095 13 V CA -0.440 61.996 62.300 0.227 0.000 1.160 13 V CB 0.594 32.598 31.823 0.302 0.000 1.003 13 V HN 0.456 nan 8.190 nan 0.000 0.489 14 N N 1.751 120.538 118.700 0.144 0.000 2.043 14 N HA -0.052 4.674 4.740 -0.022 0.000 0.193 14 N C 0.861 176.386 175.510 0.024 0.000 1.037 14 N CA 2.023 55.121 53.050 0.080 0.000 0.851 14 N CB -0.259 38.277 38.487 0.081 0.000 1.027 14 N HN 0.861 nan 8.380 nan 0.000 0.422 15 K N 0.299 120.727 120.400 0.048 0.000 3.072 15 K HA 0.170 4.477 4.320 -0.022 0.000 0.216 15 K C 0.001 176.653 176.600 0.087 0.000 1.253 15 K CA -0.471 55.802 56.287 -0.024 0.000 0.891 15 K CB -1.354 31.154 32.500 0.013 0.000 1.224 15 K HN 0.539 nan 8.250 nan 0.000 0.570 16 H N -1.458 117.715 119.070 0.172 0.000 2.344 16 H HA 0.485 5.028 4.556 -0.022 0.000 0.307 16 H C 0.852 176.288 175.328 0.181 0.000 1.057 16 H CA 0.981 57.156 56.048 0.213 0.000 1.373 16 H CB 0.537 30.121 29.762 -0.296 0.000 1.421 16 H HN 0.811 nan 8.280 nan 0.000 0.532 17 S N 0.721 116.481 115.700 0.100 0.000 2.643 17 S HA 0.469 4.925 4.470 -0.022 0.000 0.270 17 S C -0.359 174.288 174.600 0.078 0.000 1.166 17 S CA -0.362 57.923 58.200 0.142 0.000 0.815 17 S CB 1.503 64.793 63.200 0.151 0.000 1.139 17 S HN 0.423 nan 8.310 nan 0.000 0.472 18 T N -1.222 113.394 114.554 0.104 0.000 3.250 18 T HA 0.717 5.054 4.350 -0.022 0.000 0.391 18 T C 0.364 175.132 174.700 0.112 0.000 1.502 18 T CA 0.509 62.656 62.100 0.078 0.000 1.320 18 T CB 0.069 68.975 68.868 0.062 0.000 1.102 18 T HN 1.463 nan 8.240 nan 0.000 0.610 19 S N 1.916 117.663 115.700 0.078 0.000 2.817 19 S HA 0.509 4.966 4.470 -0.022 0.000 0.262 19 S C 1.232 175.795 174.600 -0.061 0.000 1.051 19 S CA -0.005 58.223 58.200 0.046 0.000 1.185 19 S CB -0.340 62.840 63.200 -0.033 0.000 1.152 19 S HN 0.851 nan 8.310 nan 0.000 0.653 20 I N -0.008 120.531 120.570 -0.051 0.000 4.586 20 I HA -0.282 3.875 4.170 -0.022 0.000 0.195 20 I C 1.358 177.379 176.117 -0.159 0.000 1.533 20 I CA 0.749 61.978 61.300 -0.118 0.000 1.320 20 I CB -1.465 36.416 38.000 -0.199 0.000 2.386 20 I HN 0.405 nan 8.210 nan 0.000 0.279 21 G N 0.104 108.850 108.800 -0.090 0.000 3.324 21 G HA2 0.151 4.098 3.960 -0.022 0.000 0.251 21 G HA3 0.151 4.098 3.960 -0.022 0.000 0.251 21 G C 1.278 176.232 174.900 0.089 0.000 1.072 21 G CA -0.193 44.899 45.100 -0.014 0.000 0.787 21 G HN 0.142 nan 8.290 nan 0.000 0.537 22 K N 1.010 121.474 120.400 0.108 0.000 2.044 22 K HA 0.064 4.371 4.320 -0.022 0.000 0.204 22 K C 2.348 179.062 176.600 0.189 0.000 1.049 22 K CA 1.002 57.397 56.287 0.180 0.000 0.945 22 K CB -0.494 32.162 32.500 0.259 0.000 0.724 22 K HN 0.573 nan 8.250 nan 0.000 0.440 23 I N -3.122 117.560 120.570 0.188 0.000 2.339 23 I HA -0.003 4.154 4.170 -0.022 0.000 0.245 23 I C 2.208 178.461 176.117 0.228 0.000 1.096 23 I CA 0.435 61.846 61.300 0.186 0.000 1.408 23 I CB -0.748 37.352 38.000 0.167 0.000 1.092 23 I HN -0.080 nan 8.210 nan 0.000 0.423 24 W N 1.823 123.133 121.300 0.017 0.000 2.277 24 W HA -0.276 4.371 4.660 -0.022 0.000 0.327 24 W C 2.570 179.090 176.519 0.002 0.000 1.284 24 W CA 2.311 59.653 57.345 -0.004 0.000 1.277 24 W CB -0.733 28.711 29.460 -0.026 0.000 1.141 24 W HN 0.201 nan 8.180 nan 0.000 0.482 25 L N -0.777 120.583 121.223 0.227 0.000 2.083 25 L HA -0.227 4.100 4.340 -0.022 0.000 0.209 25 L C 2.240 179.185 176.870 0.125 0.000 1.083 25 L CA 2.050 56.970 54.840 0.132 0.000 0.752 25 L CB -0.689 41.432 42.059 0.103 0.000 0.899 25 L HN -0.139 nan 8.230 nan 0.000 0.433 26 T N -1.545 113.077 114.554 0.113 0.000 3.014 26 T HA -0.059 4.277 4.350 -0.022 0.000 0.263 26 T C 1.831 176.621 174.700 0.149 0.000 1.078 26 T CA 0.983 63.149 62.100 0.110 0.000 1.135 26 T CB 0.147 69.034 68.868 0.031 0.000 0.895 26 T HN 0.128 nan 8.240 nan 0.000 0.480 27 V N 1.838 121.807 119.914 0.092 0.000 2.407 27 V HA -0.111 3.996 4.120 -0.022 0.000 0.248 27 V C 2.419 178.545 176.094 0.054 0.000 1.055 27 V CA 1.402 63.734 62.300 0.052 0.000 1.049 27 V CB -0.579 31.226 31.823 -0.030 0.000 0.662 27 V HN 0.460 nan 8.190 nan 0.000 0.455 28 L N -1.366 119.852 121.223 -0.007 0.000 2.005 28 L HA -0.168 4.159 4.340 -0.022 0.000 0.207 28 L C 2.403 179.370 176.870 0.160 0.000 1.072 28 L CA 1.995 56.830 54.840 -0.008 0.000 0.744 28 L CB -0.748 41.234 42.059 -0.129 0.000 0.895 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 F N 1.022 120.990 119.950 0.031 0.000 2.111 29 F HA -0.340 4.174 4.527 -0.022 0.000 0.300 29 F C 2.316 178.155 175.800 0.065 0.000 1.088 29 F CA 1.787 59.816 58.000 0.048 0.000 1.243 29 F CB -0.078 38.945 39.000 0.038 0.000 0.996 29 F HN -0.062 nan 8.300 nan 0.000 0.483 30 I N -1.088 119.672 120.570 0.318 0.000 2.133 30 I HA -0.284 3.872 4.170 -0.022 0.000 0.238 30 I C 2.325 178.509 176.117 0.112 0.000 1.074 30 I CA 1.540 62.961 61.300 0.202 0.000 1.342 30 I CB -0.812 37.297 38.000 0.182 0.000 1.053 30 I HN 0.196 nan 8.210 nan 0.000 0.404 31 F N 2.099 122.032 119.950 -0.028 0.000 2.085 31 F HA -0.365 4.149 4.527 -0.022 0.000 0.299 31 F C 2.763 178.494 175.800 -0.115 0.000 1.096 31 F CA 2.095 60.050 58.000 -0.076 0.000 1.227 31 F CB -0.289 38.647 39.000 -0.108 0.000 0.983 31 F HN -0.116 nan 8.300 nan 0.000 0.482 32 R N 0.184 120.778 120.500 0.156 0.000 2.148 32 R HA -0.129 4.198 4.340 -0.022 0.000 0.227 32 R C 2.123 178.297 176.300 -0.210 0.000 1.103 32 R CA 1.600 57.677 56.100 -0.038 0.000 0.983 32 R CB -0.437 29.843 30.300 -0.033 0.000 0.874 32 R HN 0.519 nan 8.270 nan 0.000 0.451 33 I N 0.106 120.560 120.570 -0.193 0.000 3.419 33 I HA -0.099 4.058 4.170 -0.022 0.000 0.286 33 I C 1.541 177.580 176.117 -0.131 0.000 1.268 33 I CA 0.314 61.518 61.300 -0.161 0.000 1.414 33 I CB 0.265 38.192 38.000 -0.121 0.000 1.074 33 I HN 0.185 nan 8.210 nan 0.000 0.457 34 M N -0.304 119.183 119.600 -0.188 0.000 2.216 34 M HA -0.016 4.450 4.480 -0.022 0.000 0.264 34 M C 2.131 178.271 176.300 -0.267 0.000 1.080 34 M CA 1.502 56.682 55.300 -0.201 0.000 1.153 34 M CB -0.673 31.789 32.600 -0.230 0.000 1.356 34 M HN 0.233 nan 8.290 nan 0.000 0.432 35 I N -0.436 119.867 120.570 -0.446 0.000 2.286 35 I HA -0.294 3.863 4.170 -0.022 0.000 0.248 35 I C 2.153 178.117 176.117 -0.256 0.000 1.115 35 I CA 1.260 62.281 61.300 -0.465 0.000 1.392 35 I CB -0.031 37.575 38.000 -0.657 0.000 1.065 35 I HN 0.262 nan 8.210 nan 0.000 0.418 36 L N -0.134 120.964 121.223 -0.208 0.000 2.109 36 L HA -0.090 4.237 4.340 -0.022 0.000 0.207 36 L C 2.139 179.014 176.870 0.008 0.000 1.086 36 L CA 0.888 55.677 54.840 -0.085 0.000 0.760 36 L CB 0.005 42.001 42.059 -0.105 0.000 0.910 36 L HN 0.069 nan 8.230 nan 0.000 0.437 37 V N -0.728 119.177 119.914 -0.015 0.000 3.592 37 V HA -0.075 4.032 4.120 -0.022 0.000 0.272 37 V C 1.736 177.860 176.094 0.049 0.000 1.228 37 V CA 0.687 63.004 62.300 0.029 0.000 1.173 37 V CB 0.528 32.367 31.823 0.027 0.000 0.873 37 V HN 0.320 nan 8.190 nan 0.000 0.476 38 V N -0.712 119.239 119.914 0.061 0.000 2.599 38 V HA 0.138 4.245 4.120 -0.022 0.000 0.237 38 V C 2.475 178.704 176.094 0.225 0.000 1.081 38 V CA 1.345 63.717 62.300 0.121 0.000 1.107 38 V CB -0.048 31.835 31.823 0.099 0.000 0.808 38 V HN 0.515 nan 8.190 nan 0.000 0.486 39 A N 0.737 123.789 122.820 0.387 0.000 1.863 39 A HA -0.321 3.985 4.320 -0.022 0.000 0.218 39 A C 2.372 180.195 177.584 0.398 0.000 1.233 39 A CA 3.268 55.583 52.037 0.463 0.000 0.655 39 A CB -1.368 18.044 19.000 0.686 0.000 0.839 39 A HN 0.700 nan 8.150 nan 0.000 0.454 40 A N -0.318 122.693 122.820 0.318 0.000 1.862 40 A HA -0.274 4.033 4.320 -0.022 0.000 0.217 40 A C 1.974 179.713 177.584 0.259 0.000 1.251 40 A CA 2.456 54.656 52.037 0.272 0.000 0.673 40 A CB -0.691 18.389 19.000 0.133 0.000 0.843 40 A HN 0.508 nan 8.150 nan 0.000 0.458 41 K N -0.318 120.179 120.400 0.162 0.000 2.360 41 K HA -0.126 4.181 4.320 -0.022 0.000 0.201 41 K C 1.675 178.335 176.600 0.100 0.000 1.046 41 K CA 1.568 57.925 56.287 0.118 0.000 0.945 41 K CB -0.122 32.430 32.500 0.086 0.000 0.750 41 K HN 0.739 nan 8.250 nan 0.000 0.464 42 E N 0.426 120.689 120.200 0.106 0.000 2.121 42 E HA -0.078 4.258 4.350 -0.022 0.000 0.194 42 E C 1.699 178.286 176.600 -0.022 0.000 0.940 42 E CA 0.491 56.912 56.400 0.034 0.000 0.884 42 E CB 0.393 30.101 29.700 0.013 0.000 0.874 42 E HN 0.035 nan 8.360 nan 0.000 0.471 43 V N -1.376 118.506 119.914 -0.054 0.000 3.506 43 V HA 0.116 4.223 4.120 -0.022 0.000 0.263 43 V C 0.990 176.827 176.094 -0.428 0.000 1.203 43 V CA 0.453 62.563 62.300 -0.316 0.000 1.133 43 V CB -0.528 30.953 31.823 -0.570 0.000 0.802 43 V HN 0.350 nan 8.190 nan 0.000 0.459 44 W N 1.176 122.480 121.300 0.007 0.000 2.872 44 W HA 0.491 5.138 4.660 -0.022 0.000 0.266 44 W C 2.493 179.028 176.519 0.027 0.000 1.276 44 W CA 0.454 57.825 57.345 0.043 0.000 1.471 44 W CB -0.640 28.872 29.460 0.087 0.000 1.071 44 W HN 0.235 nan 8.180 nan 0.000 0.619 45 G N 1.353 110.250 108.800 0.162 0.000 2.606 45 G HA2 -0.390 3.557 3.960 -0.022 0.000 0.221 45 G HA3 -0.390 3.557 3.960 -0.022 0.000 0.221 45 G C 0.869 175.784 174.900 0.025 0.000 1.152 45 G CA 2.006 47.150 45.100 0.074 0.000 0.765 45 G HN 0.230 nan 8.290 nan 0.000 0.595 46 D N 0.484 120.879 120.400 -0.009 0.000 2.263 46 D HA -0.015 4.612 4.640 -0.022 0.000 0.208 46 D C 2.448 178.742 176.300 -0.011 0.000 0.971 46 D CA 1.117 55.097 54.000 -0.032 0.000 0.867 46 D CB -0.169 40.587 40.800 -0.072 0.000 0.929 46 D HN 0.751 nan 8.370 nan 0.000 0.492 47 E N 0.876 121.098 120.200 0.037 0.000 2.095 47 E HA -0.442 3.894 4.350 -0.022 0.000 0.212 47 E C 1.993 178.579 176.600 -0.024 0.000 1.044 47 E CA 1.560 58.031 56.400 0.117 0.000 0.857 47 E CB -0.326 29.625 29.700 0.419 0.000 0.764 47 E HN 0.309 nan 8.360 nan 0.000 0.462 48 Q N 1.109 120.762 119.800 -0.244 0.000 2.089 48 Q HA 0.029 4.356 4.340 -0.022 0.000 0.195 48 Q C 2.135 178.051 176.000 -0.140 0.000 0.963 48 Q CA 1.642 57.153 55.803 -0.486 0.000 0.834 48 Q CB -0.335 28.001 28.738 -0.671 0.000 0.906 48 Q HN 0.393 nan 8.270 nan 0.000 0.452 49 A N 1.158 123.924 122.820 -0.091 0.000 1.862 49 A HA -0.244 4.062 4.320 -0.022 0.000 0.214 49 A C 1.532 179.117 177.584 0.001 0.000 1.228 49 A CA 2.117 54.130 52.037 -0.041 0.000 0.665 49 A CB -1.332 17.646 19.000 -0.037 0.000 0.845 49 A HN 0.534 nan 8.150 nan 0.000 0.459 50 D N -1.262 119.143 120.400 0.008 0.000 2.355 50 D HA 0.132 4.759 4.640 -0.022 0.000 0.253 50 D C -0.292 176.052 176.300 0.074 0.000 1.187 50 D CA 0.097 54.105 54.000 0.013 0.000 0.900 50 D CB -0.544 40.247 40.800 -0.014 0.000 0.915 50 D HN 0.272 nan 8.370 nan 0.000 0.516 51 F N 1.847 121.759 119.950 -0.062 0.000 2.405 51 F HA 0.191 4.705 4.527 -0.021 0.000 0.358 51 F C 0.027 175.813 175.800 -0.023 0.000 1.151 51 F CA -1.240 56.735 58.000 -0.043 0.000 1.161 51 F CB 0.287 39.263 39.000 -0.040 0.000 1.245 51 F HN -0.225 nan 8.300 nan 0.000 0.545 52 V N 3.931 123.657 119.914 -0.314 0.000 2.350 52 V HA 0.409 4.515 4.120 -0.022 0.000 0.276 52 V C -0.231 175.669 176.094 -0.322 0.000 1.028 52 V CA -1.005 61.142 62.300 -0.255 0.000 0.860 52 V CB 0.175 31.909 31.823 -0.148 0.000 0.990 52 V HN 0.765 nan 8.190 nan 0.000 0.453 53 c N 5.198 123.622 118.600 -0.293 0.000 2.307 53 c HA 0.381 4.938 4.570 -0.022 0.000 0.340 53 c C 0.996 175.021 174.090 -0.109 0.000 1.275 53 c CA -0.381 55.818 56.329 -0.218 0.000 1.811 53 c CB 0.207 42.593 42.510 -0.206 0.000 2.372 53 c HN 0.951 nan 8.230 nan 0.000 0.531 54 N N 2.808 121.479 118.700 -0.049 0.000 2.744 54 N HA 0.089 4.816 4.740 -0.022 0.000 0.290 54 N C -0.192 175.286 175.510 -0.054 0.000 1.206 54 N CA 0.576 53.601 53.050 -0.042 0.000 1.119 54 N CB 0.022 38.511 38.487 0.003 0.000 1.449 54 N HN 0.887 nan 8.380 nan 0.000 0.514 55 T N 0.603 115.117 114.554 -0.068 0.000 2.840 55 T HA 0.370 4.706 4.350 -0.022 0.000 0.317 55 T C 0.129 174.788 174.700 -0.069 0.000 1.401 55 T CA -0.580 61.478 62.100 -0.069 0.000 1.028 55 T CB 0.415 69.235 68.868 -0.080 0.000 1.317 55 T HN -0.006 nan 8.240 nan 0.000 0.495 56 L N 1.670 122.853 121.223 -0.066 0.000 2.640 56 L HA 0.428 4.754 4.340 -0.022 0.000 0.230 56 L C 1.065 177.893 176.870 -0.071 0.000 1.123 56 L CA 0.195 54.998 54.840 -0.062 0.000 0.900 56 L CB -0.448 41.579 42.059 -0.053 0.000 1.146 56 L HN 0.601 nan 8.230 nan 0.000 0.484 57 Q N 1.282 121.030 119.800 -0.087 0.000 2.324 57 Q HA 0.144 4.471 4.340 -0.022 0.000 0.257 57 Q C -1.690 174.238 176.000 -0.120 0.000 1.080 57 Q CA -1.431 54.305 55.803 -0.112 0.000 0.907 57 Q CB 0.837 29.490 28.738 -0.142 0.000 1.274 57 Q HN -0.019 nan 8.270 nan 0.000 0.434 58 P HA -0.283 nan 4.420 nan 0.000 0.212 58 P C 0.924 178.163 177.300 -0.102 0.000 1.128 58 P CA 2.401 65.449 63.100 -0.087 0.000 0.961 58 P CB -0.125 31.530 31.700 -0.074 0.000 0.782 59 G N -1.187 107.518 108.800 -0.158 0.000 2.547 59 G HA2 -0.407 3.540 3.960 -0.022 0.000 0.221 59 G HA3 -0.407 3.540 3.960 -0.022 0.000 0.221 59 G C 1.820 176.657 174.900 -0.104 0.000 1.140 59 G CA 1.301 46.310 45.100 -0.153 0.000 0.760 59 G HN 0.423 nan 8.290 nan 0.000 0.583 60 c N 0.568 119.081 118.600 -0.144 0.000 2.303 60 c HA -0.215 4.342 4.570 -0.022 0.000 0.273 60 c C 2.858 176.947 174.090 -0.002 0.000 1.154 60 c CA 2.314 58.587 56.329 -0.094 0.000 1.784 60 c CB -0.805 41.638 42.510 -0.111 0.000 1.993 60 c HN 0.564 nan 8.230 nan 0.000 0.430 61 K N 0.210 120.614 120.400 0.007 0.000 2.074 61 K HA -0.209 4.098 4.320 -0.022 0.000 0.209 61 K C 1.701 178.416 176.600 0.192 0.000 1.048 61 K CA 2.473 58.809 56.287 0.083 0.000 0.926 61 K CB -0.691 31.833 32.500 0.040 0.000 0.713 61 K HN 0.557 nan 8.250 nan 0.000 0.444 62 N N 0.684 119.457 118.700 0.122 0.000 2.084 62 N HA -0.131 4.596 4.740 -0.022 0.000 0.190 62 N C 1.875 177.494 175.510 0.181 0.000 1.030 62 N CA 1.574 54.704 53.050 0.135 0.000 0.849 62 N CB -0.442 38.094 38.487 0.081 0.000 1.012 62 N HN 0.054 nan 8.380 nan 0.000 0.423 63 V N -0.069 119.935 119.914 0.150 0.000 2.427 63 V HA -0.205 3.902 4.120 -0.022 0.000 0.248 63 V C 2.358 178.589 176.094 0.229 0.000 1.051 63 V CA 1.099 63.503 62.300 0.173 0.000 1.048 63 V CB -0.771 31.132 31.823 0.134 0.000 0.666 63 V HN 0.363 nan 8.190 nan 0.000 0.456 64 c N -1.023 117.714 118.600 0.229 0.000 2.448 64 c HA -0.058 4.498 4.570 -0.022 0.000 0.280 64 c C 2.565 176.854 174.090 0.333 0.000 1.398 64 c CA 0.604 57.097 56.329 0.274 0.000 1.774 64 c CB -0.991 41.638 42.510 0.198 0.000 1.888 64 c HN 0.701 nan 8.230 nan 0.000 0.519 65 Y N 1.787 122.169 120.300 0.136 0.000 2.153 65 Y HA -0.110 4.427 4.550 -0.021 0.000 0.289 65 Y C 2.350 178.232 175.900 -0.029 0.000 1.127 65 Y CA 2.131 60.019 58.100 -0.354 0.000 1.131 65 Y CB -0.462 37.729 38.460 -0.449 0.000 0.995 65 Y HN 0.222 nan 8.280 nan 0.000 0.505 66 D N -0.456 120.079 120.400 0.225 0.000 2.095 66 D HA -0.301 4.326 4.640 -0.022 0.000 0.192 66 D C 1.954 178.361 176.300 0.179 0.000 0.990 66 D CA 2.021 56.139 54.000 0.198 0.000 0.836 66 D CB -0.722 40.204 40.800 0.211 0.000 0.979 66 D HN 0.480 nan 8.370 nan 0.000 0.447 67 H N -1.304 117.852 119.070 0.143 0.000 2.520 67 H HA -0.175 4.367 4.556 -0.023 0.000 0.295 67 H C 1.083 176.491 175.328 0.134 0.000 1.096 67 H CA 1.589 57.723 56.048 0.144 0.000 1.249 67 H CB -0.297 29.605 29.762 0.233 0.000 1.365 67 H HN 0.346 nan 8.280 nan 0.000 0.556 68 Y N -2.734 117.553 120.300 -0.021 0.000 2.430 68 Y HA 0.178 4.716 4.550 -0.020 0.000 0.254 68 Y C -0.092 175.938 175.900 0.217 0.000 1.088 68 Y CA -0.397 57.714 58.100 0.018 0.000 1.267 68 Y CB 0.905 39.441 38.460 0.126 0.000 1.204 68 Y HN -0.015 nan 8.280 nan 0.000 0.515 69 F N 0.392 120.134 119.950 -0.346 0.000 2.622 69 F HA 0.379 4.895 4.527 -0.019 0.000 0.338 69 F C -2.188 173.485 175.800 -0.211 0.000 1.334 69 F CA -3.394 54.387 58.000 -0.364 0.000 1.179 69 F CB 0.690 39.041 39.000 -1.082 0.000 1.471 69 F HN -0.107 nan 8.300 nan 0.000 0.576 70 P HA -0.016 nan 4.420 nan 0.000 0.213 70 P C 0.083 177.368 177.300 -0.025 0.000 1.170 70 P CA 1.481 64.546 63.100 -0.058 0.000 0.889 70 P CB 0.621 32.207 31.700 -0.189 0.000 0.782 71 I N -0.490 120.046 120.570 -0.056 0.000 2.405 71 I HA 0.184 4.341 4.170 -0.022 0.000 0.280 71 I C 0.438 176.508 176.117 -0.078 0.000 1.027 71 I CA -0.851 60.392 61.300 -0.094 0.000 1.161 71 I CB 0.985 38.847 38.000 -0.230 0.000 1.300 71 I HN -0.112 nan 8.210 nan 0.000 0.463 72 S N 3.913 119.595 115.700 -0.030 0.000 2.559 72 S HA 0.005 4.461 4.470 -0.022 0.000 0.282 72 S C 1.237 175.617 174.600 -0.367 0.000 1.336 72 S CA 0.103 58.254 58.200 -0.082 0.000 1.037 72 S CB 0.349 63.610 63.200 0.102 0.000 0.853 72 S HN 0.641 nan 8.310 nan 0.000 0.523 73 H N 0.895 119.433 119.070 -0.887 0.000 2.319 73 H HA -0.125 4.419 4.556 -0.021 0.000 0.297 73 H C 1.635 176.494 175.328 -0.782 0.000 1.097 73 H CA 1.719 57.157 56.048 -1.016 0.000 1.285 73 H CB -0.150 29.019 29.762 -0.987 0.000 1.368 73 H HN 0.480 nan 8.280 nan 0.000 0.495 74 I N 0.875 120.972 120.570 -0.789 0.000 2.916 74 I HA -0.127 4.029 4.170 -0.022 0.000 0.267 74 I C 1.972 177.988 176.117 -0.168 0.000 1.263 74 I CA 1.040 62.111 61.300 -0.381 0.000 1.471 74 I CB -0.336 37.314 38.000 -0.582 0.000 1.089 74 I HN 0.024 nan 8.210 nan 0.000 0.468 75 R N -1.272 119.090 120.500 -0.231 0.000 2.254 75 R HA 0.175 4.501 4.340 -0.022 0.000 0.195 75 R C 2.031 178.190 176.300 -0.234 0.000 0.957 75 R CA 0.273 56.272 56.100 -0.168 0.000 1.024 75 R CB 0.123 30.337 30.300 -0.144 0.000 0.952 75 R HN 0.270 nan 8.270 nan 0.000 0.484 76 L N -1.034 119.960 121.223 -0.382 0.000 2.022 76 L HA -0.107 4.220 4.340 -0.022 0.000 0.204 76 L C 1.635 178.455 176.870 -0.083 0.000 1.076 76 L CA 1.540 56.071 54.840 -0.516 0.000 0.749 76 L CB -0.460 40.879 42.059 -1.200 0.000 0.903 76 L HN 0.346 nan 8.230 nan 0.000 0.439 77 W N -0.015 121.408 121.300 0.204 0.000 2.274 77 W HA -0.364 4.282 4.660 -0.023 0.000 0.314 77 W C 2.611 179.138 176.519 0.014 0.000 1.254 77 W CA 0.652 58.057 57.345 0.100 0.000 1.265 77 W CB -0.450 29.001 29.460 -0.016 0.000 1.141 77 W HN 0.280 nan 8.180 nan 0.000 0.505 78 A N 0.138 123.069 122.820 0.184 0.000 1.845 78 A HA -0.177 4.129 4.320 -0.022 0.000 0.215 78 A C 1.886 179.521 177.584 0.086 0.000 1.195 78 A CA 1.605 53.689 52.037 0.079 0.000 0.616 78 A CB -1.148 17.858 19.000 0.009 0.000 0.832 78 A HN 0.279 nan 8.150 nan 0.000 0.443 79 L N -0.802 120.443 121.223 0.037 0.000 2.043 79 L HA -0.308 4.018 4.340 -0.022 0.000 0.212 79 L C 2.894 179.993 176.870 0.382 0.000 1.075 79 L CA 2.020 56.914 54.840 0.090 0.000 0.752 79 L CB -0.495 41.439 42.059 -0.208 0.000 0.891 79 L HN 0.609 nan 8.230 nan 0.000 0.432 80 Q N -0.081 119.999 119.800 0.466 0.000 1.985 80 Q HA -0.253 4.074 4.340 -0.022 0.000 0.207 80 Q C 2.262 178.422 176.000 0.267 0.000 0.996 80 Q CA 1.859 58.009 55.803 0.578 0.000 0.851 80 Q CB -0.162 28.928 28.738 0.586 0.000 0.921 80 Q HN 0.377 nan 8.270 nan 0.000 0.418 81 L N 0.452 121.772 121.223 0.163 0.000 2.261 81 L HA -0.197 4.130 4.340 -0.022 0.000 0.216 81 L C 2.264 179.177 176.870 0.072 0.000 1.114 81 L CA 1.220 56.058 54.840 -0.004 0.000 0.777 81 L CB -0.704 41.278 42.059 -0.129 0.000 0.910 81 L HN 0.451 nan 8.230 nan 0.000 0.440 82 I N -1.432 119.226 120.570 0.146 0.000 2.235 82 I HA -0.272 3.885 4.170 -0.022 0.000 0.241 82 I C 2.403 178.625 176.117 0.175 0.000 1.085 82 I CA 1.089 62.480 61.300 0.152 0.000 1.378 82 I CB -0.281 37.811 38.000 0.153 0.000 1.076 82 I HN 0.002 nan 8.210 nan 0.000 0.415 83 F N 0.551 120.449 119.950 -0.085 0.000 2.075 83 F HA -0.183 4.330 4.527 -0.022 0.000 0.297 83 F C 2.466 178.250 175.800 -0.027 0.000 1.113 83 F CA 1.324 59.149 58.000 -0.291 0.000 1.218 83 F CB -1.008 37.477 39.000 -0.859 0.000 0.984 83 F HN -0.216 nan 8.300 nan 0.000 0.472 84 V N -1.182 118.873 119.914 0.236 0.000 2.867 84 V HA -0.246 3.860 4.120 -0.022 0.000 0.260 84 V C 2.406 178.708 176.094 0.347 0.000 1.099 84 V CA 1.835 64.305 62.300 0.284 0.000 1.122 84 V CB -0.729 31.221 31.823 0.213 0.000 0.708 84 V HN 0.380 nan 8.190 nan 0.000 0.490 85 S N -0.847 115.062 115.700 0.347 0.000 2.414 85 S HA -0.149 4.307 4.470 -0.022 0.000 0.227 85 S C 2.083 176.762 174.600 0.133 0.000 1.022 85 S CA 1.728 60.160 58.200 0.387 0.000 0.958 85 S CB -0.159 63.294 63.200 0.422 0.000 0.797 85 S HN 0.672 nan 8.310 nan 0.000 0.493 86 T N 2.843 117.439 114.554 0.070 0.000 2.674 86 T HA -0.026 4.311 4.350 -0.022 0.000 0.265 86 T C -0.736 173.962 174.700 -0.003 0.000 1.039 86 T CA 1.584 63.673 62.100 -0.018 0.000 1.150 86 T CB -1.324 67.459 68.868 -0.143 0.000 0.864 86 T HN 0.417 nan 8.240 nan 0.000 0.427 87 P HA -0.033 nan 4.420 nan 0.000 0.215 87 P C 1.528 178.800 177.300 -0.046 0.000 1.153 87 P CA 1.327 64.435 63.100 0.013 0.000 0.853 87 P CB -0.246 31.468 31.700 0.024 0.000 0.788 88 A N -0.600 122.174 122.820 -0.077 0.000 1.917 88 A HA -0.183 4.124 4.320 -0.022 0.000 0.219 88 A C 2.174 179.702 177.584 -0.094 0.000 1.182 88 A CA 1.670 53.618 52.037 -0.147 0.000 0.633 88 A CB -1.591 17.251 19.000 -0.264 0.000 0.819 88 A HN 0.153 nan 8.150 nan 0.000 0.448 89 L N -0.750 120.441 121.223 -0.053 0.000 2.477 89 L HA 0.089 4.416 4.340 -0.022 0.000 0.220 89 L C 2.306 179.182 176.870 0.010 0.000 1.106 89 L CA 0.036 54.867 54.840 -0.016 0.000 0.851 89 L CB -0.099 41.959 42.059 -0.002 0.000 0.994 89 L HN 0.417 nan 8.230 nan 0.000 0.462 90 L N -0.334 120.893 121.223 0.006 0.000 2.072 90 L HA -0.106 4.221 4.340 -0.022 0.000 0.205 90 L C 2.376 179.294 176.870 0.080 0.000 1.079 90 L CA 1.414 56.269 54.840 0.024 0.000 0.752 90 L CB -0.139 41.923 42.059 0.006 0.000 0.906 90 L HN 0.028 nan 8.230 nan 0.000 0.436 91 V N 0.869 120.827 119.914 0.073 0.000 2.223 91 V HA -0.249 3.857 4.120 -0.022 0.000 0.244 91 V C 2.971 179.154 176.094 0.149 0.000 1.045 91 V CA 1.724 64.107 62.300 0.138 0.000 1.000 91 V CB -1.134 30.729 31.823 0.067 0.000 0.635 91 V HN 0.568 nan 8.190 nan 0.000 0.445 92 A N -0.906 121.964 122.820 0.084 0.000 2.042 92 A HA -0.334 3.973 4.320 -0.022 0.000 0.222 92 A C 2.117 179.768 177.584 0.111 0.000 1.167 92 A CA 2.719 54.807 52.037 0.085 0.000 0.649 92 A CB -0.584 18.442 19.000 0.044 0.000 0.809 92 A HN 0.512 nan 8.150 nan 0.000 0.457 93 M N -1.685 117.983 119.600 0.114 0.000 2.236 93 M HA -0.010 4.457 4.480 -0.022 0.000 0.266 93 M C 1.893 178.316 176.300 0.205 0.000 1.070 93 M CA 1.907 57.281 55.300 0.124 0.000 1.137 93 M CB -0.606 32.037 32.600 0.070 0.000 1.378 93 M HN 0.651 nan 8.290 nan 0.000 0.426 94 H N -1.284 117.850 119.070 0.107 0.000 2.456 94 H HA -0.102 4.440 4.556 -0.022 0.000 0.296 94 H C 1.882 177.336 175.328 0.210 0.000 1.079 94 H CA 1.433 57.571 56.048 0.151 0.000 1.322 94 H CB 0.327 30.165 29.762 0.128 0.000 1.388 94 H HN 0.296 nan 8.280 nan 0.000 0.538 95 V N 0.716 120.708 119.914 0.130 0.000 2.256 95 V HA -0.077 4.030 4.120 -0.022 0.000 0.240 95 V C 2.636 178.811 176.094 0.136 0.000 1.036 95 V CA 1.555 63.909 62.300 0.091 0.000 1.008 95 V CB -0.786 31.124 31.823 0.145 0.000 0.648 95 V HN 0.558 nan 8.190 nan 0.000 0.453 96 A N -1.712 121.201 122.820 0.155 0.000 2.131 96 A HA -0.240 4.066 4.320 -0.022 0.000 0.220 96 A C 1.993 179.688 177.584 0.186 0.000 1.158 96 A CA 2.210 54.338 52.037 0.151 0.000 0.665 96 A CB -0.708 18.365 19.000 0.122 0.000 0.795 96 A HN 0.822 nan 8.150 nan 0.000 0.460 97 Y N -0.404 119.948 120.300 0.086 0.000 2.190 97 Y HA 0.044 4.581 4.550 -0.022 0.000 0.290 97 Y C 2.493 178.470 175.900 0.128 0.000 1.115 97 Y CA 1.381 59.540 58.100 0.098 0.000 1.107 97 Y CB -0.236 38.285 38.460 0.103 0.000 1.033 97 Y HN 0.150 nan 8.280 nan 0.000 0.502 98 R N 0.117 120.729 120.500 0.188 0.000 2.120 98 R HA -0.168 4.158 4.340 -0.022 0.000 0.234 98 R C 2.458 178.773 176.300 0.024 0.000 1.123 98 R CA 1.532 57.674 56.100 0.070 0.000 0.975 98 R CB -0.274 30.065 30.300 0.065 0.000 0.866 98 R HN 0.334 nan 8.270 nan 0.000 0.446 99 R N -0.169 120.363 120.500 0.054 0.000 2.073 99 R HA -0.132 4.195 4.340 -0.022 0.000 0.229 99 R C 2.372 178.699 176.300 0.046 0.000 1.120 99 R CA 1.233 57.365 56.100 0.053 0.000 0.967 99 R CB -0.288 30.058 30.300 0.077 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 H N 0.353 119.401 119.070 -0.037 0.000 2.423 100 H HA -0.125 4.418 4.556 -0.022 0.000 0.297 100 H C 1.574 176.831 175.328 -0.119 0.000 1.075 100 H CA 1.879 57.891 56.048 -0.061 0.000 1.342 100 H CB 0.335 30.067 29.762 -0.050 0.000 1.395 100 H HN 0.247 nan 8.280 nan 0.000 0.530 101 E N 0.988 121.130 120.200 -0.098 0.000 2.001 101 E HA -0.102 4.234 4.350 -0.022 0.000 0.193 101 E C 2.401 178.898 176.600 -0.172 0.000 0.994 101 E CA 1.396 57.679 56.400 -0.194 0.000 0.815 101 E CB 0.016 29.540 29.700 -0.293 0.000 0.770 101 E HN 0.372 nan 8.360 nan 0.000 0.453 102 K N 0.529 120.897 120.400 -0.054 0.000 2.113 102 K HA -0.230 4.076 4.320 -0.022 0.000 0.208 102 K C 2.253 178.905 176.600 0.088 0.000 1.047 102 K CA 1.596 57.938 56.287 0.091 0.000 0.928 102 K CB -0.189 32.419 32.500 0.178 0.000 0.716 102 K HN 0.054 nan 8.250 nan 0.000 0.446 103 K N 1.204 121.593 120.400 -0.017 0.000 1.984 103 K HA -0.133 4.173 4.320 -0.022 0.000 0.209 103 K C 2.065 178.605 176.600 -0.100 0.000 1.046 103 K CA 1.235 57.501 56.287 -0.035 0.000 0.934 103 K CB -0.004 32.456 32.500 -0.066 0.000 0.717 103 K HN -0.045 nan 8.250 nan 0.000 0.438 104 R N 0.527 120.894 120.500 -0.221 0.000 2.323 104 R HA 0.005 4.331 4.340 -0.022 0.000 0.198 104 R C 1.154 177.317 176.300 -0.229 0.000 0.988 104 R CA 0.569 56.529 56.100 -0.233 0.000 1.041 104 R CB 0.261 30.354 30.300 -0.345 0.000 0.926 104 R HN 0.176 nan 8.270 nan 0.000 0.476 105 K N -1.295 118.925 120.400 -0.300 0.000 2.365 105 K HA 0.087 4.393 4.320 -0.022 0.000 0.195 105 K C 0.258 176.522 176.600 -0.561 0.000 1.079 105 K CA 0.394 56.394 56.287 -0.478 0.000 0.979 105 K CB 0.548 32.638 32.500 -0.685 0.000 0.929 105 K HN 0.052 nan 8.250 nan 0.000 0.523 106 F N 0.065 119.983 119.950 -0.054 0.000 2.654 106 F HA 0.278 4.792 4.527 -0.022 0.000 0.303 106 F C 1.423 177.199 175.800 -0.041 0.000 1.099 106 F CA -0.386 57.590 58.000 -0.041 0.000 1.270 106 F CB 0.107 39.085 39.000 -0.037 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.434 120.168 120.570 0.054 0.000 2.867 107 I HA -0.079 4.077 4.170 -0.022 0.000 0.265 107 I C 1.831 177.953 176.117 0.008 0.000 1.162 107 I CA 1.163 62.477 61.300 0.023 0.000 1.471 107 I CB 0.126 38.118 38.000 -0.013 0.000 1.123 107 I HN 0.003 nan 8.210 nan 0.000 0.440 108 K N 0.082 120.475 120.400 -0.013 0.000 2.306 108 K HA 0.386 4.692 4.320 -0.022 0.000 0.200 108 K C 0.552 177.151 176.600 -0.002 0.000 1.083 108 K CA 0.578 56.857 56.287 -0.014 0.000 0.959 108 K CB 0.881 33.362 32.500 -0.032 0.000 0.994 108 K HN 0.405 nan 8.250 nan 0.000 0.492 126 V N 0.481 120.336 119.914 -0.099 0.000 2.951 126 V HA -0.026 4.080 4.120 -0.022 0.000 0.255 126 V C 1.781 177.833 176.094 -0.069 0.000 1.088 126 V CA 1.289 63.536 62.300 -0.089 0.000 1.109 126 V CB -0.220 31.556 31.823 -0.079 0.000 0.724 126 V HN 0.101 nan 8.190 nan 0.000 0.471 127 R N -0.613 119.853 120.500 -0.057 0.000 2.308 127 R HA 0.367 4.694 4.340 -0.022 0.000 0.202 127 R C 1.751 178.048 176.300 -0.005 0.000 0.898 127 R CA 0.337 56.428 56.100 -0.015 0.000 1.046 127 R CB -0.209 30.090 30.300 -0.002 0.000 1.026 127 R HN 0.462 nan 8.270 nan 0.000 0.512 128 I N -0.111 120.420 120.570 -0.065 0.000 2.406 128 I HA -0.105 4.052 4.170 -0.022 0.000 0.249 128 I C 1.777 177.783 176.117 -0.186 0.000 1.122 128 I CA 1.205 62.444 61.300 -0.102 0.000 1.431 128 I CB 0.214 38.120 38.000 -0.156 0.000 1.087 128 I HN 0.247 nan 8.210 nan 0.000 0.424 129 E N -0.049 120.002 120.200 -0.247 0.000 2.318 129 E HA -0.042 4.295 4.350 -0.022 0.000 0.193 129 E C 1.901 178.537 176.600 0.059 0.000 0.998 129 E CA 0.645 56.880 56.400 -0.275 0.000 0.859 129 E CB 0.181 29.673 29.700 -0.346 0.000 0.812 129 E HN 0.559 nan 8.360 nan 0.000 0.492 130 G N 0.446 109.273 108.800 0.045 0.000 2.605 130 G HA2 -0.194 3.752 3.960 -0.022 0.000 0.215 130 G HA3 -0.194 3.752 3.960 -0.022 0.000 0.215 130 G C 1.612 176.651 174.900 0.230 0.000 1.279 130 G CA 0.696 45.851 45.100 0.092 0.000 0.831 130 G HN 0.187 nan 8.290 nan 0.000 0.560 131 S N 0.042 115.867 115.700 0.208 0.000 2.359 131 S HA -0.046 4.410 4.470 -0.022 0.000 0.224 131 S C 2.194 177.032 174.600 0.397 0.000 1.035 131 S CA 0.841 59.219 58.200 0.297 0.000 1.018 131 S CB -0.254 63.081 63.200 0.224 0.000 0.876 131 S HN 0.136 nan 8.310 nan 0.000 0.448 132 L N -0.290 121.145 121.223 0.354 0.000 2.168 132 L HA 0.168 4.495 4.340 -0.022 0.000 0.203 132 L C 1.852 179.083 176.870 0.602 0.000 1.078 132 L CA 1.213 56.310 54.840 0.427 0.000 0.780 132 L CB -1.059 41.242 42.059 0.402 0.000 0.939 132 L HN 0.552 nan 8.230 nan 0.000 0.451 133 W N -1.558 119.841 121.300 0.164 0.000 2.611 133 W HA -0.244 4.403 4.660 -0.022 0.000 0.251 133 W C 2.329 179.049 176.519 0.335 0.000 1.265 133 W CA -0.032 57.414 57.345 0.169 0.000 1.295 133 W CB -0.048 29.473 29.460 0.101 0.000 1.129 133 W HN 0.375 nan 8.180 nan 0.000 0.630 134 W N 1.270 122.754 121.300 0.307 0.000 2.526 134 W HA -0.186 4.461 4.660 -0.022 0.000 0.294 134 W C 2.454 179.064 176.519 0.153 0.000 1.181 134 W CA 1.972 59.434 57.345 0.194 0.000 1.373 134 W CB -0.254 29.299 29.460 0.155 0.000 1.112 134 W HN -0.226 nan 8.180 nan 0.000 0.545 135 T N -2.300 112.375 114.554 0.202 0.000 2.867 135 T HA -0.314 4.023 4.350 -0.022 0.000 0.268 135 T C 1.582 176.277 174.700 -0.009 0.000 1.057 135 T CA 1.364 63.489 62.100 0.041 0.000 1.136 135 T CB -1.262 67.740 68.868 0.223 0.000 0.874 135 T HN 0.299 nan 8.240 nan 0.000 0.466 136 Y N 1.621 121.885 120.300 -0.059 0.000 2.224 136 Y HA -0.107 4.430 4.550 -0.022 0.000 0.289 136 Y C 2.808 178.584 175.900 -0.207 0.000 1.146 136 Y CA 1.672 59.674 58.100 -0.163 0.000 1.182 136 Y CB -0.557 37.724 38.460 -0.298 0.000 0.983 136 Y HN 0.213 nan 8.280 nan 0.000 0.524 137 T N -1.344 113.199 114.554 -0.018 0.000 2.777 137 T HA -0.156 4.181 4.350 -0.022 0.000 0.266 137 T C 2.124 176.616 174.700 -0.346 0.000 1.040 137 T CA 1.690 63.691 62.100 -0.165 0.000 1.141 137 T CB -0.387 68.351 68.868 -0.216 0.000 0.868 137 T HN 0.350 nan 8.240 nan 0.000 0.444 138 S N 0.358 115.764 115.700 -0.489 0.000 2.428 138 S HA -0.030 4.426 4.470 -0.022 0.000 0.230 138 S C 2.232 176.590 174.600 -0.404 0.000 1.014 138 S CA 1.076 58.963 58.200 -0.520 0.000 0.957 138 S CB -0.359 62.450 63.200 -0.652 0.000 0.784 138 S HN 0.592 nan 8.310 nan 0.000 0.499 139 S N 1.894 117.416 115.700 -0.297 0.000 2.343 139 S HA -0.065 4.392 4.470 -0.022 0.000 0.219 139 S C 1.801 176.268 174.600 -0.222 0.000 1.033 139 S CA 1.195 59.276 58.200 -0.199 0.000 1.014 139 S CB -0.556 62.477 63.200 -0.278 0.000 0.915 139 S HN 0.515 nan 8.310 nan 0.000 0.435 140 I N 0.577 120.944 120.570 -0.339 0.000 2.248 140 I HA -0.177 3.980 4.170 -0.022 0.000 0.248 140 I C 2.228 178.257 176.117 -0.147 0.000 1.107 140 I CA 1.731 62.871 61.300 -0.265 0.000 1.373 140 I CB -0.450 37.391 38.000 -0.266 0.000 1.055 140 I HN 0.398 nan 8.210 nan 0.000 0.418 141 F N 1.168 120.942 119.950 -0.294 0.000 2.102 141 F HA -0.256 4.258 4.527 -0.022 0.000 0.298 141 F C 2.145 177.810 175.800 -0.225 0.000 1.105 141 F CA 1.562 59.392 58.000 -0.283 0.000 1.239 141 F CB -0.393 38.373 39.000 -0.389 0.000 0.991 141 F HN -0.108 nan 8.300 nan 0.000 0.474 142 F N 1.458 121.190 119.950 -0.363 0.000 2.095 142 F HA -0.164 4.350 4.527 -0.022 0.000 0.298 142 F C 2.492 177.916 175.800 -0.625 0.000 1.104 142 F CA 1.653 59.285 58.000 -0.613 0.000 1.232 142 F CB -1.268 37.459 39.000 -0.456 0.000 0.987 142 F HN -0.041 nan 8.300 nan 0.000 0.475 143 R N -0.071 120.336 120.500 -0.156 0.000 2.094 143 R HA -0.171 4.155 4.340 -0.022 0.000 0.239 143 R C 1.902 178.124 176.300 -0.130 0.000 1.137 143 R CA 2.084 58.125 56.100 -0.098 0.000 0.943 143 R CB -1.237 29.014 30.300 -0.082 0.000 0.850 143 R HN 0.214 nan 8.270 nan 0.000 0.433 144 V N 0.609 120.405 119.914 -0.196 0.000 3.041 144 V HA -0.088 4.019 4.120 -0.022 0.000 0.260 144 V C 2.119 178.055 176.094 -0.262 0.000 1.105 144 V CA 1.062 63.251 62.300 -0.185 0.000 1.125 144 V CB -0.572 31.153 31.823 -0.164 0.000 0.730 144 V HN 0.282 nan 8.190 nan 0.000 0.479 145 I N -0.726 119.582 120.570 -0.437 0.000 2.353 145 I HA -0.145 4.012 4.170 -0.022 0.000 0.248 145 I C 2.218 178.211 176.117 -0.207 0.000 1.119 145 I CA 1.651 62.684 61.300 -0.445 0.000 1.417 145 I CB 0.043 37.648 38.000 -0.658 0.000 1.078 145 I HN 0.214 nan 8.210 nan 0.000 0.421 146 F N 0.309 120.122 119.950 -0.228 0.000 2.094 146 F HA -0.139 4.375 4.527 -0.022 0.000 0.291 146 F C 2.529 178.120 175.800 -0.348 0.000 1.109 146 F CA 0.194 57.980 58.000 -0.356 0.000 1.221 146 F CB -0.357 38.456 39.000 -0.312 0.000 1.014 146 F HN -0.098 nan 8.300 nan 0.000 0.473 147 E N 0.531 120.738 120.200 0.011 0.000 2.253 147 E HA -0.264 4.073 4.350 -0.022 0.000 0.202 147 E C 1.869 178.499 176.600 0.049 0.000 1.014 147 E CA 1.294 57.711 56.400 0.027 0.000 0.823 147 E CB -0.207 29.511 29.700 0.029 0.000 0.736 147 E HN 0.406 nan 8.360 nan 0.000 0.478 148 A N -0.289 122.540 122.820 0.015 0.000 2.167 148 A HA 0.373 4.680 4.320 -0.022 0.000 0.208 148 A C 2.174 179.818 177.584 0.101 0.000 1.198 148 A CA 0.750 52.813 52.037 0.044 0.000 0.863 148 A CB 0.176 19.162 19.000 -0.022 0.000 0.904 148 A HN 0.202 nan 8.150 nan 0.000 0.484 149 A N -0.404 122.461 122.820 0.075 0.000 1.930 149 A HA 0.080 4.387 4.320 -0.022 0.000 0.217 149 A C 1.812 179.646 177.584 0.417 0.000 1.175 149 A CA 1.462 53.597 52.037 0.163 0.000 0.627 149 A CB -0.551 18.518 19.000 0.115 0.000 0.815 149 A HN 0.399 nan 8.150 nan 0.000 0.443 150 F N -1.344 118.669 119.950 0.104 0.000 2.164 150 F HA 0.053 4.567 4.527 -0.022 0.000 0.287 150 F C 2.224 178.140 175.800 0.192 0.000 1.086 150 F CA 0.892 58.946 58.000 0.091 0.000 1.249 150 F CB -1.325 37.718 39.000 0.071 0.000 1.059 150 F HN 0.277 nan 8.300 nan 0.000 0.490 151 M N -0.076 119.768 119.600 0.406 0.000 2.195 151 M HA -0.335 4.132 4.480 -0.022 0.000 0.254 151 M C 1.984 178.457 176.300 0.289 0.000 1.083 151 M CA 1.814 57.291 55.300 0.296 0.000 1.069 151 M CB -1.090 31.613 32.600 0.172 0.000 1.364 151 M HN 0.241 nan 8.290 nan 0.000 0.403 152 Y N -0.393 120.002 120.300 0.158 0.000 2.092 152 Y HA -0.150 4.386 4.550 -0.022 0.000 0.282 152 Y C 2.111 178.091 175.900 0.133 0.000 1.126 152 Y CA 2.256 60.428 58.100 0.120 0.000 1.111 152 Y CB -0.888 37.620 38.460 0.081 0.000 0.987 152 Y HN 0.042 nan 8.280 nan 0.000 0.489 153 V N 0.153 120.119 119.914 0.087 0.000 2.231 153 V HA -0.379 3.727 4.120 -0.022 0.000 0.248 153 V C 2.257 178.263 176.094 -0.146 0.000 1.054 153 V CA 2.346 64.567 62.300 -0.131 0.000 1.015 153 V CB -1.071 30.658 31.823 -0.157 0.000 0.638 153 V HN 0.482 nan 8.190 nan 0.000 0.444 154 F N -1.874 117.988 119.950 -0.147 0.000 2.380 154 F HA -0.266 4.248 4.527 -0.023 0.000 0.299 154 F C 1.947 177.726 175.800 -0.035 0.000 1.064 154 F CA 1.729 59.610 58.000 -0.198 0.000 1.432 154 F CB -0.054 38.773 39.000 -0.288 0.000 1.089 154 F HN 0.214 nan 8.300 nan 0.000 0.562 155 Y N -2.669 117.647 120.300 0.027 0.000 2.526 155 Y HA 0.094 4.631 4.550 -0.022 0.000 0.265 155 Y C 1.708 177.543 175.900 -0.109 0.000 1.092 155 Y CA 0.304 58.412 58.100 0.012 0.000 1.277 155 Y CB 0.176 38.650 38.460 0.023 0.000 1.228 155 Y HN -0.243 nan 8.280 nan 0.000 0.507 156 V N -0.628 119.194 119.914 -0.153 0.000 2.575 156 V HA -0.178 3.928 4.120 -0.022 0.000 0.242 156 V C 2.070 177.999 176.094 -0.275 0.000 1.045 156 V CA 1.521 63.652 62.300 -0.281 0.000 1.065 156 V CB -0.229 31.245 31.823 -0.581 0.000 0.717 156 V HN 0.348 nan 8.190 nan 0.000 0.467 157 M N -0.137 119.270 119.600 -0.321 0.000 2.159 157 M HA -0.107 4.360 4.480 -0.022 0.000 0.263 157 M C 0.755 176.694 176.300 -0.602 0.000 1.063 157 M CA 1.969 56.984 55.300 -0.475 0.000 1.110 157 M CB -0.179 32.080 32.600 -0.567 0.000 1.374 157 M HN 0.355 nan 8.290 nan 0.000 0.411 158 Y N 1.572 121.693 120.300 -0.299 0.000 2.793 158 Y HA 0.211 4.747 4.550 -0.023 0.000 0.374 158 Y C -0.254 175.520 175.900 -0.211 0.000 1.135 158 Y CA -1.086 56.855 58.100 -0.265 0.000 1.451 158 Y CB -0.369 37.948 38.460 -0.237 0.000 1.541 158 Y HN 0.193 nan 8.280 nan 0.000 0.546 159 D N 1.606 121.918 120.400 -0.148 0.000 2.755 159 D HA -0.188 4.438 4.640 -0.022 0.000 0.227 159 D C 0.953 177.197 176.300 -0.093 0.000 1.211 159 D CA 1.917 55.844 54.000 -0.122 0.000 0.663 159 D CB -0.664 40.066 40.800 -0.116 0.000 0.983 159 D HN 0.899 nan 8.370 nan 0.000 0.407 160 G N 0.282 109.022 108.800 -0.099 0.000 2.545 160 G HA2 -0.222 3.724 3.960 -0.022 0.000 0.216 160 G HA3 -0.222 3.724 3.960 -0.022 0.000 0.216 160 G C 0.359 175.143 174.900 -0.193 0.000 1.314 160 G CA 0.015 45.057 45.100 -0.096 0.000 0.906 160 G HN 0.546 nan 8.290 nan 0.000 0.563 161 F N 0.831 120.598 119.950 -0.305 0.000 2.695 161 F HA 0.675 5.189 4.527 -0.021 0.000 0.303 161 F C 1.063 176.793 175.800 -0.117 0.000 1.091 161 F CA 0.800 58.539 58.000 -0.436 0.000 1.300 161 F CB 0.006 38.726 39.000 -0.467 0.000 1.071 161 F HN 1.164 nan 8.300 nan 0.000 0.578 162 S N 1.245 116.674 115.700 -0.452 0.000 2.998 162 S HA 0.736 5.192 4.470 -0.022 0.000 0.321 162 S C -0.689 173.839 174.600 -0.120 0.000 1.171 162 S CA -0.767 57.282 58.200 -0.253 0.000 0.882 162 S CB 1.625 64.574 63.200 -0.420 0.000 1.301 162 S HN 0.372 nan 8.310 nan 0.000 0.629 163 M N 0.232 119.789 119.600 -0.071 0.000 2.457 163 M HA 0.619 5.086 4.480 -0.022 0.000 0.300 163 M C -1.198 175.095 176.300 -0.012 0.000 1.141 163 M CA -0.672 54.619 55.300 -0.015 0.000 0.901 163 M CB 1.847 34.460 32.600 0.021 0.000 1.687 163 M HN 0.668 nan 8.290 nan 0.000 0.449 164 Q N 1.355 121.164 119.800 0.014 0.000 2.396 164 Q HA 0.388 4.714 4.340 -0.022 0.000 0.221 164 Q C 0.584 176.591 176.000 0.013 0.000 1.025 164 Q CA -0.495 55.306 55.803 -0.003 0.000 0.946 164 Q CB 1.211 29.943 28.738 -0.009 0.000 1.224 164 Q HN 0.700 nan 8.270 nan 0.000 0.539 165 R N -0.318 120.180 120.500 -0.003 0.000 2.073 165 R HA 0.005 4.331 4.340 -0.022 0.000 0.229 165 R C 0.539 176.820 176.300 -0.032 0.000 1.120 165 R CA 0.899 57.014 56.100 0.024 0.000 0.967 165 R CB -0.151 30.185 30.300 0.059 0.000 0.862 165 R HN 0.584 nan 8.270 nan 0.000 0.436 166 L N -2.349 118.752 121.223 -0.205 0.000 2.354 166 L HA 0.705 5.031 4.340 -0.022 0.000 0.264 166 L C -0.822 175.841 176.870 -0.345 0.000 1.008 166 L CA -0.855 53.634 54.840 -0.586 0.000 0.819 166 L CB 2.126 43.469 42.059 -1.193 0.000 1.339 166 L HN -0.318 nan 8.230 nan 0.000 0.420 167 V N 1.941 121.631 119.914 -0.373 0.000 2.815 167 V HA 0.547 4.653 4.120 -0.022 0.000 0.314 167 V C -0.568 175.336 176.094 -0.318 0.000 1.064 167 V CA -0.687 61.469 62.300 -0.240 0.000 0.952 167 V CB 2.238 33.951 31.823 -0.182 0.000 1.020 167 V HN 0.857 nan 8.190 nan 0.000 0.439 168 K N 3.879 124.164 120.400 -0.191 0.000 2.266 168 K HA 0.438 4.745 4.320 -0.022 0.000 0.274 168 K C -0.776 175.746 176.600 -0.130 0.000 1.090 168 K CA 0.054 56.252 56.287 -0.148 0.000 0.925 168 K CB 0.721 33.182 32.500 -0.065 0.000 1.225 168 K HN 0.724 nan 8.250 nan 0.000 0.458 169 c N 3.683 122.163 118.600 -0.201 0.000 2.295 169 c HA 0.366 4.923 4.570 -0.022 0.000 0.331 169 c C 0.881 174.975 174.090 0.006 0.000 1.280 169 c CA -0.725 55.501 56.329 -0.172 0.000 1.746 169 c CB -0.280 42.044 42.510 -0.310 0.000 2.328 169 c HN 0.977 nan 8.230 nan 0.000 0.521 170 N N 3.544 122.329 118.700 0.142 0.000 2.295 170 N HA 0.154 4.880 4.740 -0.022 0.000 0.221 170 N C 0.641 176.216 175.510 0.108 0.000 1.129 170 N CA -0.107 53.012 53.050 0.114 0.000 0.836 170 N CB 0.222 38.790 38.487 0.134 0.000 1.040 170 N HN 0.920 nan 8.380 nan 0.000 0.494 171 A N 0.823 123.716 122.820 0.121 0.000 2.587 171 A HA -0.160 4.147 4.320 -0.022 0.000 0.233 171 A C 1.052 178.680 177.584 0.073 0.000 1.049 171 A CA -0.134 51.958 52.037 0.091 0.000 0.754 171 A CB -0.128 18.941 19.000 0.115 0.000 0.977 171 A HN 0.660 nan 8.150 nan 0.000 0.509 172 W N 4.448 125.716 121.300 -0.054 0.000 2.287 172 W HA -0.220 4.430 4.660 -0.018 0.000 0.341 172 W C -1.302 175.206 176.519 -0.017 0.000 1.361 172 W CA 2.998 60.319 57.345 -0.040 0.000 1.241 172 W CB -1.490 27.944 29.460 -0.043 0.000 1.120 172 W HN 0.551 nan 8.180 nan 0.000 0.468 173 P HA 0.131 nan 4.420 nan 0.000 0.255 173 P C -0.228 176.681 177.300 -0.651 0.000 1.357 173 P CA 0.042 62.209 63.100 -1.555 0.000 0.839 173 P CB -0.983 29.662 31.700 -1.759 0.000 1.356 174 c N 1.426 119.808 118.600 -0.364 0.000 2.534 174 c HA 0.353 4.909 4.570 -0.022 0.000 0.385 174 c C -2.076 171.913 174.090 -0.169 0.000 1.264 174 c CA -1.533 54.671 56.329 -0.209 0.000 2.342 174 c CB -0.016 42.421 42.510 -0.120 0.000 2.564 174 c HN 0.192 nan 8.230 nan 0.000 0.603 175 P HA 0.179 nan 4.420 nan 0.000 0.275 175 P C 0.063 177.333 177.300 -0.050 0.000 1.276 175 P CA 0.699 63.752 63.100 -0.079 0.000 0.782 175 P CB 0.131 31.791 31.700 -0.068 0.000 0.851 176 N N 1.061 119.744 118.700 -0.028 0.000 1.175 176 N HA -0.181 4.546 4.740 -0.022 0.000 0.114 176 N C -0.286 175.217 175.510 -0.012 0.000 0.804 176 N CA 0.987 54.031 53.050 -0.009 0.000 0.858 176 N CB -1.946 36.536 38.487 -0.008 0.000 1.032 176 N HN 0.287 nan 8.380 nan 0.000 0.617 177 T N 1.669 116.216 114.554 -0.011 0.000 2.733 177 T HA 0.569 4.905 4.350 -0.022 0.000 0.294 177 T C 0.304 174.984 174.700 -0.034 0.000 0.956 177 T CA -0.580 61.512 62.100 -0.014 0.000 0.987 177 T CB 0.750 69.616 68.868 -0.003 0.000 0.920 177 T HN 0.544 nan 8.240 nan 0.000 0.470 178 V N 0.899 120.782 119.914 -0.052 0.000 2.881 178 V HA 0.744 4.850 4.120 -0.022 0.000 0.316 178 V C -0.578 175.455 176.094 -0.102 0.000 1.070 178 V CA -1.058 61.201 62.300 -0.069 0.000 0.976 178 V CB 1.861 33.637 31.823 -0.079 0.000 1.038 178 V HN 0.540 nan 8.190 nan 0.000 0.446 179 D N 0.983 121.327 120.400 -0.093 0.000 2.294 179 D HA 0.759 5.386 4.640 -0.022 0.000 0.250 179 D C -0.492 175.689 176.300 -0.198 0.000 1.058 179 D CA 0.082 53.988 54.000 -0.155 0.000 0.950 179 D CB 1.442 42.219 40.800 -0.038 0.000 1.158 179 D HN 0.985 nan 8.370 nan 0.000 0.453 180 c N 0.465 118.825 118.600 -0.399 0.000 3.241 180 c HA 0.633 5.190 4.570 -0.022 0.000 0.312 180 c C -1.265 172.446 174.090 -0.632 0.000 1.350 180 c CA -0.839 55.214 56.329 -0.461 0.000 1.415 180 c CB 0.841 42.901 42.510 -0.750 0.000 1.770 180 c HN 0.470 nan 8.230 nan 0.000 0.466 181 F N 0.587 120.233 119.950 -0.506 0.000 2.578 181 F HA 0.667 5.182 4.527 -0.020 0.000 0.311 181 F C 0.213 175.921 175.800 -0.153 0.000 1.094 181 F CA -0.689 57.162 58.000 -0.248 0.000 0.923 181 F CB 1.325 40.217 39.000 -0.181 0.000 1.230 181 F HN 0.339 nan 8.300 nan 0.000 0.450 182 V N 0.459 120.480 119.914 0.178 0.000 3.369 182 V HA 0.617 4.724 4.120 -0.022 0.000 0.309 182 V C -0.010 176.160 176.094 0.128 0.000 1.069 182 V CA -0.944 61.505 62.300 0.249 0.000 1.042 182 V CB 1.613 33.577 31.823 0.236 0.000 1.192 182 V HN 0.784 nan 8.190 nan 0.000 0.447 183 S N 1.576 117.313 115.700 0.062 0.000 2.462 183 S HA 0.420 4.877 4.470 -0.022 0.000 0.294 183 S C 0.416 174.951 174.600 -0.108 0.000 1.144 183 S CA -0.708 57.476 58.200 -0.027 0.000 1.088 183 S CB 0.734 63.903 63.200 -0.051 0.000 1.009 183 S HN 0.901 nan 8.310 nan 0.000 0.484 184 R N 0.269 120.707 120.500 -0.103 0.000 3.266 184 R HA -0.133 4.193 4.340 -0.022 0.000 0.245 184 R C -2.305 173.901 176.300 -0.156 0.000 0.941 184 R CA 0.606 56.621 56.100 -0.142 0.000 0.638 184 R CB -2.852 27.324 30.300 -0.207 0.000 1.019 184 R HN 0.513 nan 8.270 nan 0.000 0.462 185 P HA -0.196 nan 4.420 nan 0.000 0.223 185 P C 1.693 178.957 177.300 -0.061 0.000 1.144 185 P CA 1.973 65.034 63.100 -0.064 0.000 0.783 185 P CB 0.074 31.775 31.700 0.003 0.000 0.771 186 T N -2.678 111.840 114.554 -0.059 0.000 2.698 186 T HA -0.146 4.190 4.350 -0.022 0.000 0.260 186 T C 1.852 176.516 174.700 -0.060 0.000 1.044 186 T CA 1.049 63.127 62.100 -0.037 0.000 1.149 186 T CB -1.080 67.777 68.868 -0.019 0.000 0.864 186 T HN 0.103 nan 8.240 nan 0.000 0.419 187 E N 1.149 121.268 120.200 -0.135 0.000 2.130 187 E HA -0.209 4.127 4.350 -0.022 0.000 0.196 187 E C 2.266 178.700 176.600 -0.277 0.000 0.998 187 E CA 1.173 57.431 56.400 -0.236 0.000 0.806 187 E CB -0.102 29.400 29.700 -0.329 0.000 0.738 187 E HN 0.558 nan 8.360 nan 0.000 0.459 188 K N -0.616 119.624 120.400 -0.265 0.000 2.097 188 K HA -0.081 4.225 4.320 -0.022 0.000 0.205 188 K C 2.207 178.897 176.600 0.150 0.000 1.050 188 K CA 1.570 57.724 56.287 -0.222 0.000 0.938 188 K CB -0.026 32.191 32.500 -0.472 0.000 0.718 188 K HN 0.102 nan 8.250 nan 0.000 0.442 189 T N 0.943 115.559 114.554 0.103 0.000 2.770 189 T HA -0.078 4.258 4.350 -0.022 0.000 0.258 189 T C 1.960 176.809 174.700 0.247 0.000 1.039 189 T CA 0.864 63.079 62.100 0.191 0.000 1.143 189 T CB -0.160 68.766 68.868 0.097 0.000 0.866 189 T HN -0.101 nan 8.240 nan 0.000 0.428 190 V N 1.195 121.217 119.914 0.181 0.000 2.242 190 V HA -0.294 3.812 4.120 -0.022 0.000 0.257 190 V C 2.032 178.288 176.094 0.269 0.000 1.073 190 V CA 2.058 64.475 62.300 0.196 0.000 1.058 190 V CB -0.754 31.139 31.823 0.118 0.000 0.664 190 V HN 0.557 nan 8.190 nan 0.000 0.451 191 F N -0.451 119.482 119.950 -0.029 0.000 2.502 191 F HA -0.105 4.409 4.527 -0.021 0.000 0.298 191 F C 2.342 178.201 175.800 0.099 0.000 1.111 191 F CA 0.932 58.914 58.000 -0.030 0.000 1.445 191 F CB -0.230 38.795 39.000 0.042 0.000 1.081 191 F HN 0.199 nan 8.300 nan 0.000 0.558 192 T N -0.826 114.006 114.554 0.464 0.000 2.942 192 T HA -0.079 4.258 4.350 -0.022 0.000 0.265 192 T C 2.126 177.048 174.700 0.370 0.000 1.062 192 T CA 0.510 62.935 62.100 0.542 0.000 1.139 192 T CB -0.301 68.923 68.868 0.594 0.000 0.883 192 T HN -0.004 nan 8.240 nan 0.000 0.468 193 V N 1.302 121.427 119.914 0.352 0.000 2.214 193 V HA -0.161 3.946 4.120 -0.022 0.000 0.244 193 V C 2.172 178.430 176.094 0.274 0.000 1.045 193 V CA 1.802 64.308 62.300 0.342 0.000 0.993 193 V CB -0.726 31.336 31.823 0.398 0.000 0.633 193 V HN 0.314 nan 8.190 nan 0.000 0.449 194 F N -0.579 119.349 119.950 -0.037 0.000 2.045 194 F HA -0.284 4.230 4.527 -0.021 0.000 0.297 194 F C 2.511 178.177 175.800 -0.224 0.000 1.114 194 F CA 1.853 59.778 58.000 -0.124 0.000 1.207 194 F CB -0.939 37.933 39.000 -0.213 0.000 0.964 194 F HN 0.105 nan 8.300 nan 0.000 0.486 195 M N -1.514 117.944 119.600 -0.235 0.000 2.460 195 M HA -0.128 4.339 4.480 -0.022 0.000 0.263 195 M C 2.140 178.111 176.300 -0.548 0.000 1.071 195 M CA 1.178 56.035 55.300 -0.738 0.000 1.096 195 M CB -0.902 30.577 32.600 -1.868 0.000 1.408 195 M HN 0.194 nan 8.290 nan 0.000 0.463 196 I N 0.229 120.722 120.570 -0.128 0.000 2.867 196 I HA 0.036 4.193 4.170 -0.022 0.000 0.265 196 I C 2.340 178.484 176.117 0.044 0.000 1.162 196 I CA 0.555 61.925 61.300 0.118 0.000 1.471 196 I CB -0.307 37.885 38.000 0.318 0.000 1.123 196 I HN 0.103 nan 8.210 nan 0.000 0.440 197 A N -0.222 122.599 122.820 0.001 0.000 1.841 197 A HA -0.139 4.167 4.320 -0.022 0.000 0.214 197 A C 2.298 179.827 177.584 -0.092 0.000 1.195 197 A CA 1.985 53.989 52.037 -0.054 0.000 0.611 197 A CB -1.217 17.717 19.000 -0.110 0.000 0.835 197 A HN 0.188 nan 8.150 nan 0.000 0.443 198 V N 0.043 119.884 119.914 -0.122 0.000 2.688 198 V HA -0.192 3.914 4.120 -0.022 0.000 0.256 198 V C 2.693 178.740 176.094 -0.078 0.000 1.084 198 V CA 2.169 64.391 62.300 -0.129 0.000 1.103 198 V CB -0.526 31.238 31.823 -0.098 0.000 0.688 198 V HN 0.630 nan 8.190 nan 0.000 0.480 199 S N -0.222 115.447 115.700 -0.052 0.000 2.428 199 S HA -0.031 4.426 4.470 -0.022 0.000 0.230 199 S C 1.948 176.555 174.600 0.011 0.000 1.014 199 S CA 1.236 59.443 58.200 0.012 0.000 0.957 199 S CB -0.112 63.144 63.200 0.094 0.000 0.784 199 S HN 0.666 nan 8.310 nan 0.000 0.499 200 G N 1.218 110.009 108.800 -0.015 0.000 2.417 200 G HA2 0.019 3.966 3.960 -0.022 0.000 0.212 200 G HA3 0.019 3.966 3.960 -0.022 0.000 0.212 200 G C 1.338 176.220 174.900 -0.031 0.000 1.187 200 G CA 0.416 45.501 45.100 -0.027 0.000 0.804 200 G HN 0.497 nan 8.290 nan 0.000 0.534 201 I N 0.667 121.208 120.570 -0.049 0.000 2.091 201 I HA -0.275 3.882 4.170 -0.022 0.000 0.239 201 I C 2.590 178.695 176.117 -0.020 0.000 1.061 201 I CA 0.931 62.204 61.300 -0.045 0.000 1.317 201 I CB -0.288 37.652 38.000 -0.100 0.000 1.031 201 I HN 0.153 nan 8.210 nan 0.000 0.401 202 C N 0.482 119.766 119.300 -0.025 0.000 2.443 202 C HA -0.070 4.376 4.460 -0.022 0.000 0.290 202 C C 2.595 177.591 174.990 0.011 0.000 1.476 202 C CA 0.505 59.527 59.018 0.007 0.000 1.772 202 C CB -1.352 26.401 27.740 0.022 0.000 1.714 202 C HN 0.426 nan 8.230 nan 0.000 0.562 203 I N -0.238 120.331 120.570 -0.002 0.000 2.339 203 I HA -0.126 4.030 4.170 -0.022 0.000 0.245 203 I C 2.317 178.423 176.117 -0.018 0.000 1.096 203 I CA 1.272 62.565 61.300 -0.013 0.000 1.408 203 I CB -0.218 37.772 38.000 -0.016 0.000 1.092 203 I HN 0.258 nan 8.210 nan 0.000 0.423 204 L N 0.233 121.449 121.223 -0.012 0.000 2.017 204 L HA -0.233 4.093 4.340 -0.022 0.000 0.208 204 L C 2.556 179.417 176.870 -0.015 0.000 1.073 204 L CA 1.387 56.220 54.840 -0.012 0.000 0.745 204 L CB -0.679 41.377 42.059 -0.004 0.000 0.894 204 L HN 0.274 nan 8.230 nan 0.000 0.432 205 L N -0.294 120.933 121.223 0.007 0.000 2.043 205 L HA -0.260 4.067 4.340 -0.022 0.000 0.212 205 L C 2.432 179.285 176.870 -0.027 0.000 1.075 205 L CA 1.355 56.198 54.840 0.006 0.000 0.752 205 L CB -0.891 41.212 42.059 0.074 0.000 0.891 205 L HN 0.425 nan 8.230 nan 0.000 0.432 206 N N -0.156 118.530 118.700 -0.023 0.000 2.120 206 N HA -0.159 4.567 4.740 -0.022 0.000 0.188 206 N C 1.771 177.249 175.510 -0.054 0.000 1.024 206 N CA 1.095 54.117 53.050 -0.047 0.000 0.852 206 N CB -0.242 38.216 38.487 -0.048 0.000 1.003 206 N HN 0.132 nan 8.380 nan 0.000 0.424 207 V N 0.509 120.398 119.914 -0.043 0.000 2.719 207 V HA -0.099 4.007 4.120 -0.022 0.000 0.252 207 V C 2.026 178.104 176.094 -0.027 0.000 1.065 207 V CA 1.416 63.697 62.300 -0.031 0.000 1.086 207 V CB -0.432 31.376 31.823 -0.025 0.000 0.700 207 V HN 0.275 nan 8.190 nan 0.000 0.467 208 T N -0.335 114.184 114.554 -0.058 0.000 2.821 208 T HA -0.151 4.186 4.350 -0.022 0.000 0.267 208 T C 1.725 176.331 174.700 -0.156 0.000 1.046 208 T CA 1.710 63.742 62.100 -0.113 0.000 1.139 208 T CB -0.047 68.707 68.868 -0.190 0.000 0.871 208 T HN 0.445 nan 8.240 nan 0.000 0.454 209 E N 0.485 120.613 120.200 -0.122 0.000 2.208 209 E HA 0.055 4.391 4.350 -0.022 0.000 0.193 209 E C 1.748 178.366 176.600 0.031 0.000 0.988 209 E CA 0.281 56.649 56.400 -0.054 0.000 0.828 209 E CB -0.206 29.478 29.700 -0.027 0.000 0.763 209 E HN 0.247 nan 8.360 nan 0.000 0.478 210 L N -0.514 120.713 121.223 0.006 0.000 2.313 210 L HA -0.033 4.293 4.340 -0.022 0.000 0.214 210 L C 2.026 178.926 176.870 0.050 0.000 1.119 210 L CA 0.953 55.805 54.840 0.020 0.000 0.809 210 L CB -0.269 41.796 42.059 0.009 0.000 0.933 210 L HN 0.272 nan 8.230 nan 0.000 0.449 211 C N -1.522 117.823 119.300 0.076 0.000 2.476 211 C HA -0.138 4.308 4.460 -0.022 0.000 0.278 211 C C 2.639 177.763 174.990 0.223 0.000 1.274 211 C CA 0.237 59.330 59.018 0.124 0.000 1.713 211 C CB -0.765 27.054 27.740 0.132 0.000 2.039 211 C HN 0.594 nan 8.230 nan 0.000 0.484 212 Y N 1.032 121.342 120.300 0.017 0.000 2.421 212 Y HA 0.067 4.604 4.550 -0.022 0.000 0.292 212 Y C 2.102 178.031 175.900 0.047 0.000 1.136 212 Y CA 1.207 59.326 58.100 0.032 0.000 1.255 212 Y CB -0.496 37.987 38.460 0.039 0.000 0.991 212 Y HN 0.321 nan 8.280 nan 0.000 0.552 213 L N -1.301 120.040 121.223 0.197 0.000 2.592 213 L HA 0.025 4.351 4.340 -0.022 0.000 0.227 213 L C 1.512 178.412 176.870 0.051 0.000 1.127 213 L CA 0.235 55.159 54.840 0.139 0.000 0.884 213 L CB -0.042 42.101 42.059 0.140 0.000 1.065 213 L HN 0.148 nan 8.230 nan 0.000 0.457 214 L N -1.177 120.058 121.223 0.021 0.000 2.556 214 L HA 0.105 4.432 4.340 -0.022 0.000 0.226 214 L C 2.025 178.875 176.870 -0.033 0.000 1.089 214 L CA 0.251 55.049 54.840 -0.069 0.000 0.864 214 L CB 0.308 42.334 42.059 -0.055 0.000 1.067 214 L HN 0.193 nan 8.230 nan 0.000 0.477 215 I N 0.350 120.929 120.570 0.015 0.000 2.206 215 I HA -0.218 3.938 4.170 -0.022 0.000 0.239 215 I C 2.411 178.549 176.117 0.035 0.000 1.078 215 I CA 1.272 62.574 61.300 0.003 0.000 1.367 215 I CB -0.139 37.821 38.000 -0.066 0.000 1.078 215 I HN 0.253 nan 8.210 nan 0.000 0.413 216 R N -0.392 120.135 120.500 0.045 0.000 2.334 216 R HA 0.046 4.372 4.340 -0.022 0.000 0.220 216 R C -0.134 176.283 176.300 0.196 0.000 0.917 216 R CA -0.299 55.852 56.100 0.086 0.000 1.073 216 R CB -0.372 29.958 30.300 0.050 0.000 1.056 216 R HN 0.181 nan 8.270 nan 0.000 0.506 217 Y N 0.000 120.335 120.300 0.059 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 217 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 217 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758