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 1pbq_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TGXXXXXXXX DATA SEQUENCE XXXXVPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QERVNNSNKK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KcDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW VRYQEc 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.331 176.300 0.051 0.000 0.893 5 R CA 0.000 56.136 56.100 0.059 0.000 0.921 5 R CB 0.000 30.317 30.300 0.029 0.000 0.687 6 L N 3.228 124.470 121.223 0.032 0.000 2.462 6 L HA 0.179 4.520 4.340 0.002 0.000 0.272 6 L C 0.217 177.101 176.870 0.024 0.000 1.166 6 L CA 0.278 55.084 54.840 -0.056 0.000 0.880 6 L CB 0.292 42.151 42.059 -0.332 0.000 1.142 6 L HN 0.352 nan 8.230 nan 0.000 0.473 7 K N 4.823 125.236 120.400 0.022 0.000 2.310 7 K HA 0.356 4.677 4.320 0.002 0.000 0.290 7 K C -0.593 176.039 176.600 0.054 0.000 1.077 7 K CA -0.380 55.958 56.287 0.085 0.000 0.922 7 K CB 0.719 33.277 32.500 0.096 0.000 1.057 7 K HN 0.346 nan 8.250 nan 0.000 0.479 8 I N 3.412 124.020 120.570 0.063 0.000 2.385 8 I HA 0.223 4.394 4.170 0.002 0.000 0.294 8 I C 0.097 176.117 176.117 -0.161 0.000 0.988 8 I CA -0.741 60.532 61.300 -0.045 0.000 1.265 8 I CB 1.344 39.317 38.000 -0.045 0.000 1.388 8 I HN 0.257 nan 8.210 nan 0.000 0.480 9 V N 6.278 126.041 119.914 -0.251 0.000 2.513 9 V HA 0.714 4.835 4.120 0.002 0.000 0.299 9 V C -0.141 175.780 176.094 -0.289 0.000 1.035 9 V CA 0.108 62.128 62.300 -0.466 0.000 0.889 9 V CB 2.106 33.695 31.823 -0.390 0.000 0.988 9 V HN 1.003 nan 8.190 nan 0.000 0.440 10 T N 5.630 120.008 114.554 -0.293 0.000 2.696 10 T HA 0.670 5.021 4.350 0.002 0.000 0.291 10 T C -1.452 173.115 174.700 -0.223 0.000 1.095 10 T CA -0.368 61.607 62.100 -0.209 0.000 1.026 10 T CB 1.536 70.309 68.868 -0.158 0.000 1.390 10 T HN 0.773 nan 8.240 nan 0.000 0.513 11 I N 0.328 120.768 120.570 -0.217 0.000 3.006 11 I HA 0.421 4.592 4.170 0.002 0.000 0.306 11 I C -0.730 175.311 176.117 -0.127 0.000 1.250 11 I CA -1.005 60.150 61.300 -0.242 0.000 0.996 11 I CB 2.231 39.920 38.000 -0.517 0.000 1.261 11 I HN 0.857 nan 8.210 nan 0.000 0.442 12 H N 5.556 124.509 119.070 -0.195 0.000 2.955 12 H HA 0.238 4.795 4.556 0.001 0.000 0.290 12 H C -1.055 174.198 175.328 -0.126 0.000 1.047 12 H CA -0.095 55.863 56.048 -0.149 0.000 1.484 12 H CB 0.673 30.374 29.762 -0.101 0.000 1.501 12 H HN 0.460 nan 8.280 nan 0.000 0.521 13 Q N 4.949 124.722 119.800 -0.045 0.000 3.402 13 Q HA 0.120 4.461 4.340 0.002 0.000 0.196 13 Q C -1.448 174.478 176.000 -0.124 0.000 0.825 13 Q CA -0.510 55.239 55.803 -0.090 0.000 0.814 13 Q CB 0.593 29.361 28.738 0.050 0.000 1.454 13 Q HN 0.759 nan 8.270 nan 0.000 0.460 14 E N 3.919 123.943 120.200 -0.294 0.000 2.392 14 E HA 0.117 4.468 4.350 0.002 0.000 0.264 14 E C -1.759 174.608 176.600 -0.388 0.000 1.024 14 E CA -1.367 54.678 56.400 -0.591 0.000 0.903 14 E CB 0.819 30.123 29.700 -0.660 0.000 0.963 14 E HN 0.411 nan 8.360 nan 0.000 0.432 15 P HA 0.055 nan 4.420 nan 0.000 0.258 15 P C 0.057 177.002 177.300 -0.592 0.000 1.416 15 P CA 0.246 62.867 63.100 -0.798 0.000 0.927 15 P CB 0.122 31.287 31.700 -0.891 0.000 1.444 16 F N 0.046 119.780 119.950 -0.361 0.000 2.270 16 F HA 0.038 4.566 4.527 0.002 0.000 0.295 16 F C 1.231 176.848 175.800 -0.304 0.000 1.087 16 F CA 0.923 58.745 58.000 -0.297 0.000 1.365 16 F CB 0.060 38.873 39.000 -0.311 0.000 1.056 16 F HN -0.290 nan 8.300 nan 0.000 0.506 17 V N -0.198 119.627 119.914 -0.150 0.000 2.532 17 V HA 0.247 4.368 4.120 0.002 0.000 0.294 17 V C -1.272 174.693 176.094 -0.215 0.000 1.036 17 V CA -1.144 61.054 62.300 -0.169 0.000 0.876 17 V CB 0.980 32.742 31.823 -0.101 0.000 1.012 17 V HN -0.087 nan 8.190 nan 0.000 0.432 18 Y N 2.978 123.006 120.300 -0.454 0.000 2.376 18 Y HA 0.721 5.271 4.550 0.001 0.000 0.325 18 Y C 0.230 175.779 175.900 -0.585 0.000 1.199 18 Y CA -0.747 57.029 58.100 -0.540 0.000 1.206 18 Y CB 1.974 39.798 38.460 -1.061 0.000 1.229 18 Y HN 0.363 nan 8.280 nan 0.000 0.480 19 V N 4.150 123.819 119.914 -0.409 0.000 2.482 19 V HA 0.464 4.585 4.120 0.002 0.000 0.295 19 V C -0.596 175.383 176.094 -0.192 0.000 1.026 19 V CA -1.067 61.030 62.300 -0.338 0.000 0.856 19 V CB 1.425 32.971 31.823 -0.462 0.000 1.001 19 V HN 0.620 nan 8.190 nan 0.000 0.424 20 K N 4.259 124.640 120.400 -0.031 0.000 2.444 20 K HA 0.676 4.997 4.320 0.002 0.000 0.252 20 K C -2.966 173.659 176.600 0.042 0.000 0.993 20 K CA -2.227 54.088 56.287 0.047 0.000 0.847 20 K CB 2.561 35.162 32.500 0.169 0.000 1.340 20 K HN 0.248 nan 8.250 nan 0.000 0.446 21 P HA 0.111 nan 4.420 nan 0.000 0.274 21 P C -0.306 177.017 177.300 0.037 0.000 1.237 21 P CA -0.201 62.917 63.100 0.030 0.000 0.793 21 P CB 0.340 32.056 31.700 0.027 0.000 0.977 22 T N -0.775 113.796 114.554 0.028 0.000 2.828 22 T HA 0.428 4.779 4.350 0.002 0.000 0.290 22 T C 0.723 175.435 174.700 0.020 0.000 1.019 22 T CA -0.669 61.445 62.100 0.024 0.000 1.031 22 T CB 0.165 69.043 68.868 0.017 0.000 1.001 22 T HN 0.169 nan 8.240 nan 0.000 0.531 23 M N 1.369 120.978 119.600 0.014 0.000 2.055 23 M HA 0.178 4.659 4.480 0.002 0.000 0.279 23 M C 2.259 178.565 176.300 0.010 0.000 1.236 23 M CA -0.382 54.925 55.300 0.012 0.000 1.074 23 M CB 0.507 33.112 32.600 0.007 0.000 1.394 23 M HN 1.001 nan 8.290 nan 0.000 0.492 24 S N 0.116 115.821 115.700 0.010 0.000 2.420 24 S HA -0.180 4.291 4.470 0.002 0.000 0.237 24 S C 0.945 175.548 174.600 0.006 0.000 1.023 24 S CA 1.723 59.928 58.200 0.008 0.000 0.991 24 S CB -0.645 62.559 63.200 0.008 0.000 0.792 24 S HN 0.827 nan 8.310 nan 0.000 0.488 25 D N 0.079 120.482 120.400 0.005 0.000 2.325 25 D HA 0.270 4.911 4.640 0.002 0.000 0.225 25 D C 1.349 177.651 176.300 0.002 0.000 1.096 25 D CA 0.465 54.466 54.000 0.003 0.000 0.844 25 D CB -0.544 40.257 40.800 0.002 0.000 0.925 25 D HN 0.596 nan 8.370 nan 0.000 0.513 26 G N 0.346 109.149 108.800 0.004 0.000 2.179 26 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 26 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 26 G C 0.540 175.442 174.900 0.003 0.000 0.977 26 G CA 0.793 45.895 45.100 0.004 0.000 0.641 26 G HN 0.803 nan 8.290 nan 0.000 0.533 27 T N -2.378 112.177 114.554 0.001 0.000 2.897 27 T HA 0.601 4.952 4.350 0.002 0.000 0.278 27 T C 0.422 175.121 174.700 -0.002 0.000 0.981 27 T CA -0.167 61.931 62.100 -0.003 0.000 0.973 27 T CB 2.032 70.895 68.868 -0.009 0.000 1.092 27 T HN 0.610 nan 8.240 nan 0.000 0.543 28 c N 1.959 120.554 118.600 -0.009 0.000 2.307 28 c HA 0.802 5.372 4.570 0.002 0.000 0.340 28 c C 1.136 175.199 174.090 -0.046 0.000 1.275 28 c CA -0.817 55.505 56.329 -0.012 0.000 1.811 28 c CB -0.574 41.934 42.510 -0.003 0.000 2.372 28 c HN 1.231 nan 8.230 nan 0.000 0.531 29 K N 1.638 122.012 120.400 -0.044 0.000 2.543 29 K HA 0.372 4.693 4.320 0.002 0.000 0.279 29 K C 0.356 176.876 176.600 -0.134 0.000 1.001 29 K CA 1.022 57.271 56.287 -0.064 0.000 1.088 29 K CB -0.339 32.133 32.500 -0.046 0.000 0.863 29 K HN 1.036 nan 8.250 nan 0.000 0.488 30 E N 2.921 123.041 120.200 -0.132 0.000 2.217 30 E HA 0.391 4.742 4.350 0.002 0.000 0.279 30 E C -0.245 176.148 176.600 -0.345 0.000 1.068 30 E CA -0.181 56.062 56.400 -0.262 0.000 0.882 30 E CB -0.123 29.479 29.700 -0.163 0.000 1.039 30 E HN 0.736 nan 8.360 nan 0.000 0.418 31 E N 0.208 120.065 120.200 -0.572 0.000 2.410 31 E HA 0.812 5.163 4.350 0.002 0.000 0.269 31 E C -1.101 175.021 176.600 -0.797 0.000 0.937 31 E CA -0.828 55.308 56.400 -0.441 0.000 0.793 31 E CB 1.972 31.506 29.700 -0.275 0.000 1.314 31 E HN 0.491 nan 8.360 nan 0.000 0.447 32 F N -0.229 119.661 119.950 -0.101 0.000 2.613 32 F HA 0.280 4.808 4.527 0.002 0.000 0.310 32 F C 0.490 176.220 175.800 -0.118 0.000 1.085 32 F CA -1.023 56.916 58.000 -0.101 0.000 0.945 32 F CB 1.528 40.483 39.000 -0.075 0.000 1.298 32 F HN 0.334 nan 8.300 nan 0.000 0.455 33 T N -2.031 112.537 114.554 0.024 0.000 2.813 33 T HA 0.410 4.761 4.350 0.002 0.000 0.297 33 T C 1.348 176.038 174.700 -0.017 0.000 1.036 33 T CA -0.102 61.947 62.100 -0.085 0.000 1.044 33 T CB 0.813 69.553 68.868 -0.213 0.000 0.993 33 T HN 0.766 nan 8.240 nan 0.000 0.535 34 V N 0.973 120.870 119.914 -0.027 0.000 2.568 34 V HA -0.095 4.026 4.120 0.002 0.000 0.253 34 V C 2.836 178.911 176.094 -0.032 0.000 1.072 34 V CA 2.803 65.102 62.300 -0.003 0.000 1.084 34 V CB -2.219 29.621 31.823 0.028 0.000 0.676 34 V HN 1.104 nan 8.190 nan 0.000 0.469 35 N N -0.136 118.524 118.700 -0.067 0.000 2.453 35 N HA 0.253 4.994 4.740 0.002 0.000 0.183 35 N C 2.221 177.705 175.510 -0.044 0.000 1.041 35 N CA 1.963 54.972 53.050 -0.068 0.000 0.900 35 N CB -0.256 38.169 38.487 -0.103 0.000 0.961 35 N HN 1.956 nan 8.380 nan 0.000 0.443 36 G N -2.588 106.198 108.800 -0.022 0.000 2.213 36 G HA2 0.083 4.044 3.960 0.002 0.000 0.236 36 G HA3 0.083 4.044 3.960 0.002 0.000 0.236 36 G C 0.217 175.155 174.900 0.063 0.000 0.991 36 G CA 1.072 46.161 45.100 -0.018 0.000 0.629 36 G HN 1.250 nan 8.290 nan 0.000 0.517 37 D N 1.356 121.795 120.400 0.065 0.000 2.339 37 D HA 0.622 5.263 4.640 0.002 0.000 0.245 37 D C -2.204 174.207 176.300 0.184 0.000 1.115 37 D CA -0.756 53.304 54.000 0.101 0.000 0.917 37 D CB 0.092 40.898 40.800 0.009 0.000 1.192 37 D HN 0.250 nan 8.370 nan 0.000 0.428 38 P HA 0.284 nan 4.420 nan 0.000 0.276 38 P C -0.451 176.755 177.300 -0.158 0.000 1.235 38 P CA -0.521 62.520 63.100 -0.099 0.000 0.772 38 P CB 1.200 32.866 31.700 -0.057 0.000 0.871 39 V N 5.349 125.095 119.914 -0.280 0.000 2.470 39 V HA 0.038 4.159 4.120 0.002 0.000 0.276 39 V C 0.851 176.880 176.094 -0.107 0.000 1.040 39 V CA -0.017 62.187 62.300 -0.161 0.000 1.008 39 V CB -0.172 31.503 31.823 -0.247 0.000 0.990 39 V HN 0.460 nan 8.190 nan 0.000 0.477 40 K N 5.543 125.959 120.400 0.026 0.000 2.368 40 K HA 0.424 4.745 4.320 0.002 0.000 0.282 40 K C -0.357 176.284 176.600 0.068 0.000 1.035 40 K CA -0.135 56.175 56.287 0.039 0.000 0.973 40 K CB 0.697 33.246 32.500 0.082 0.000 0.957 40 K HN 0.584 nan 8.250 nan 0.000 0.474 41 K N 1.090 121.513 120.400 0.038 0.000 2.482 41 K HA 0.523 4.843 4.320 0.002 0.000 0.257 41 K C -1.054 175.595 176.600 0.081 0.000 0.969 41 K CA -1.027 55.310 56.287 0.084 0.000 0.842 41 K CB 2.237 34.759 32.500 0.037 0.000 1.359 41 K HN 0.399 nan 8.250 nan 0.000 0.441 42 V N -1.571 118.406 119.914 0.105 0.000 3.007 42 V HA 0.552 4.673 4.120 0.002 0.000 0.311 42 V C -0.603 175.540 176.094 0.082 0.000 1.120 42 V CA -1.166 61.193 62.300 0.099 0.000 0.980 42 V CB 1.709 33.625 31.823 0.155 0.000 1.033 42 V HN 0.572 nan 8.190 nan 0.000 0.429 43 I N 3.169 123.775 120.570 0.061 0.000 2.416 43 I HA 0.450 4.620 4.170 0.002 0.000 0.288 43 I C 0.322 176.472 176.117 0.056 0.000 1.051 43 I CA 0.196 61.524 61.300 0.047 0.000 1.375 43 I CB 0.789 38.804 38.000 0.026 0.000 1.407 43 I HN 1.087 nan 8.210 nan 0.000 0.516 44 c N 3.382 122.010 118.600 0.046 0.000 2.396 44 c HA 0.756 5.327 4.570 0.002 0.000 0.321 44 c C 0.496 174.612 174.090 0.043 0.000 1.233 44 c CA -0.760 55.597 56.329 0.048 0.000 1.440 44 c CB 0.403 42.925 42.510 0.021 0.000 2.110 44 c HN 0.856 nan 8.230 nan 0.000 0.473 45 T N 0.941 115.535 114.554 0.066 0.000 2.909 45 T HA 0.858 5.209 4.350 0.002 0.000 0.286 45 T C 0.255 174.999 174.700 0.073 0.000 1.002 45 T CA 0.343 62.476 62.100 0.056 0.000 1.074 45 T CB 1.479 70.375 68.868 0.048 0.000 0.984 45 T HN 1.973 nan 8.240 nan 0.000 0.495 60 P HA 0.521 nan 4.420 nan 0.000 0.271 60 P C -0.597 176.712 177.300 0.016 0.000 1.226 60 P CA 0.348 63.457 63.100 0.015 0.000 0.765 60 P CB 0.655 32.362 31.700 0.012 0.000 0.835 61 Q N 1.062 120.873 119.800 0.018 0.000 2.633 61 Q HA 0.598 4.938 4.340 0.002 0.000 0.292 61 Q C -1.074 174.945 176.000 0.032 0.000 1.089 61 Q CA -0.825 54.988 55.803 0.017 0.000 0.811 61 Q CB 1.728 30.465 28.738 -0.002 0.000 1.472 61 Q HN 0.363 nan 8.270 nan 0.000 0.464 62 c N 0.912 119.541 118.600 0.049 0.000 2.303 62 c HA 0.620 5.191 4.570 0.002 0.000 0.326 62 c C -0.239 173.914 174.090 0.104 0.000 1.285 62 c CA -0.667 55.721 56.329 0.100 0.000 1.675 62 c CB -0.286 42.312 42.510 0.147 0.000 2.289 62 c HN 0.662 nan 8.230 nan 0.000 0.512 63 c N 3.684 122.345 118.600 0.102 0.000 2.456 63 c HA 0.923 5.493 4.570 0.002 0.000 0.325 63 c C -0.599 173.573 174.090 0.137 0.000 1.217 63 c CA -0.382 55.956 56.329 0.016 0.000 1.687 63 c CB 0.168 42.666 42.510 -0.021 0.000 2.270 63 c HN 0.940 nan 8.230 nan 0.000 0.499 64 Y N 0.456 120.748 120.300 -0.014 0.000 2.677 64 Y HA 0.883 5.434 4.550 0.002 0.000 0.334 64 Y C -0.165 175.585 175.900 -0.249 0.000 1.196 64 Y CA -0.168 57.883 58.100 -0.081 0.000 1.059 64 Y CB 0.823 39.282 38.460 -0.001 0.000 1.315 64 Y HN 1.268 nan 8.280 nan 0.000 0.455 65 G N 0.337 108.798 108.800 -0.565 0.000 2.346 65 G HA2 0.043 4.004 3.960 0.002 0.000 0.294 65 G HA3 0.043 4.004 3.960 0.002 0.000 0.294 65 G C -0.600 173.437 174.900 -1.439 0.000 1.294 65 G CA -0.353 43.820 45.100 -1.544 0.000 0.962 65 G HN 1.117 nan 8.290 nan 0.000 0.508 66 F N 0.497 119.478 119.950 -1.615 0.000 2.043 66 F HA -0.166 4.361 4.527 0.001 0.000 0.297 66 F C 2.864 178.427 175.800 -0.395 0.000 1.118 66 F CA 3.117 60.613 58.000 -0.839 0.000 1.202 66 F CB -0.631 38.024 39.000 -0.574 0.000 0.965 66 F HN 0.461 nan 8.300 nan 0.000 0.482 67 C N 0.178 119.546 119.300 0.113 0.000 2.446 67 C HA -0.092 4.369 4.460 0.002 0.000 0.279 67 C C 2.781 177.693 174.990 -0.131 0.000 1.366 67 C CA 0.257 59.271 59.018 -0.006 0.000 1.763 67 C CB -1.241 26.492 27.740 -0.012 0.000 1.929 67 C HN 0.467 nan 8.230 nan 0.000 0.509 68 I N 1.296 121.772 120.570 -0.157 0.000 2.286 68 I HA -0.105 4.066 4.170 0.002 0.000 0.245 68 I C 2.088 178.151 176.117 -0.089 0.000 1.104 68 I CA 1.672 62.900 61.300 -0.120 0.000 1.397 68 I CB -1.462 36.490 38.000 -0.081 0.000 1.072 68 I HN 0.282 nan 8.210 nan 0.000 0.417 69 D N 0.786 121.136 120.400 -0.084 0.000 2.144 69 D HA -0.169 4.472 4.640 0.002 0.000 0.199 69 D C 2.148 178.464 176.300 0.027 0.000 0.984 69 D CA 0.892 54.904 54.000 0.020 0.000 0.834 69 D CB -0.214 40.625 40.800 0.065 0.000 0.955 69 D HN 0.160 nan 8.370 nan 0.000 0.465 70 L N 0.472 121.651 121.223 -0.074 0.000 2.027 70 L HA -0.073 4.268 4.340 0.002 0.000 0.206 70 L C 2.070 178.876 176.870 -0.107 0.000 1.074 70 L CA 1.266 56.071 54.840 -0.059 0.000 0.745 70 L CB -0.839 41.091 42.059 -0.214 0.000 0.898 70 L HN 0.037 nan 8.230 nan 0.000 0.433 71 L N -0.279 120.847 121.223 -0.162 0.000 2.013 71 L HA -0.230 4.111 4.340 0.002 0.000 0.212 71 L C 2.376 179.074 176.870 -0.287 0.000 1.073 71 L CA 2.019 56.720 54.840 -0.231 0.000 0.753 71 L CB -0.670 41.205 42.059 -0.307 0.000 0.890 71 L HN 0.334 nan 8.230 nan 0.000 0.432 72 I N -0.537 119.910 120.570 -0.205 0.000 2.163 72 I HA -0.313 3.858 4.170 0.002 0.000 0.243 72 I C 2.522 178.534 176.117 -0.176 0.000 1.085 72 I CA 1.581 62.789 61.300 -0.152 0.000 1.347 72 I CB -0.403 37.574 38.000 -0.038 0.000 1.044 72 I HN 0.276 nan 8.210 nan 0.000 0.408 73 K N 1.449 121.758 120.400 -0.150 0.000 2.063 73 K HA -0.142 4.178 4.320 0.002 0.000 0.208 73 K C 1.936 178.399 176.600 -0.229 0.000 1.048 73 K CA 1.627 57.775 56.287 -0.231 0.000 0.928 73 K CB -0.407 31.892 32.500 -0.334 0.000 0.713 73 K HN 0.233 nan 8.250 nan 0.000 0.442 74 L N -0.216 120.892 121.223 -0.192 0.000 2.005 74 L HA -0.121 4.220 4.340 0.002 0.000 0.207 74 L C 2.487 179.126 176.870 -0.384 0.000 1.072 74 L CA 1.314 56.068 54.840 -0.143 0.000 0.744 74 L CB -0.765 41.295 42.059 0.001 0.000 0.895 74 L HN 0.283 nan 8.230 nan 0.000 0.433 75 A N 0.475 122.860 122.820 -0.724 0.000 1.917 75 A HA -0.300 4.021 4.320 0.002 0.000 0.219 75 A C 2.661 179.829 177.584 -0.693 0.000 1.182 75 A CA 2.709 53.923 52.037 -1.372 0.000 0.633 75 A CB -0.885 17.641 19.000 -0.790 0.000 0.819 75 A HN 0.421 nan 8.150 nan 0.000 0.448 76 R N -0.597 119.682 120.500 -0.369 0.000 2.062 76 R HA -0.092 4.249 4.340 0.002 0.000 0.231 76 R C 2.499 178.700 176.300 -0.166 0.000 1.136 76 R CA 2.516 58.485 56.100 -0.218 0.000 0.948 76 R CB -2.283 27.918 30.300 -0.165 0.000 0.845 76 R HN 0.910 nan 8.270 nan 0.000 0.430 77 T N -1.883 112.577 114.554 -0.156 0.000 2.915 77 T HA -0.015 4.336 4.350 0.002 0.000 0.269 77 T C 1.989 176.680 174.700 -0.014 0.000 1.071 77 T CA 1.640 63.690 62.100 -0.084 0.000 1.132 77 T CB -0.138 68.679 68.868 -0.085 0.000 0.878 77 T HN 0.417 nan 8.240 nan 0.000 0.479 78 M N 0.915 120.511 119.600 -0.008 0.000 2.428 78 M HA 0.273 4.754 4.480 0.002 0.000 0.239 78 M C 0.475 176.892 176.300 0.196 0.000 1.121 78 M CA -0.097 55.308 55.300 0.175 0.000 1.019 78 M CB -0.259 32.571 32.600 0.383 0.000 1.485 78 M HN 0.405 nan 8.290 nan 0.000 0.484 79 N N 1.955 120.650 118.700 -0.008 0.000 2.608 79 N HA -0.200 4.541 4.740 0.002 0.000 0.273 79 N C -1.481 174.115 175.510 0.144 0.000 1.133 79 N CA -0.020 53.039 53.050 0.015 0.000 0.726 79 N CB -0.486 38.048 38.487 0.078 0.000 0.890 79 N HN 0.359 nan 8.380 nan 0.000 0.548 80 F N -0.360 119.603 119.950 0.022 0.000 2.601 80 F HA 0.659 5.187 4.527 0.002 0.000 0.309 80 F C -0.070 175.740 175.800 0.018 0.000 1.089 80 F CA -0.639 57.344 58.000 -0.028 0.000 0.940 80 F CB 0.759 39.537 39.000 -0.371 0.000 1.273 80 F HN 0.013 nan 8.300 nan 0.000 0.450 81 T N 0.373 115.121 114.554 0.323 0.000 2.918 81 T HA 0.764 5.115 4.350 0.002 0.000 0.283 81 T C -1.029 173.862 174.700 0.318 0.000 1.001 81 T CA -0.311 61.891 62.100 0.171 0.000 1.041 81 T CB 1.606 70.495 68.868 0.035 0.000 1.028 81 T HN 1.113 nan 8.240 nan 0.000 0.511 82 Y N -3.305 117.066 120.300 0.118 0.000 2.705 82 Y HA 0.831 5.382 4.550 0.001 0.000 0.332 82 Y C -0.797 175.132 175.900 0.049 0.000 1.221 82 Y CA -1.120 57.038 58.100 0.096 0.000 1.059 82 Y CB 0.498 39.060 38.460 0.171 0.000 1.298 82 Y HN 0.936 nan 8.280 nan 0.000 0.459 83 E N 0.286 120.611 120.200 0.209 0.000 2.290 83 E HA 0.699 5.050 4.350 0.002 0.000 0.274 83 E C -2.230 174.505 176.600 0.225 0.000 0.889 83 E CA -0.841 55.638 56.400 0.132 0.000 0.760 83 E CB 1.826 31.565 29.700 0.065 0.000 1.206 83 E HN 0.838 nan 8.360 nan 0.000 0.419 84 V N 2.663 122.700 119.914 0.205 0.000 2.483 84 V HA 0.805 4.926 4.120 0.002 0.000 0.295 84 V C -0.272 175.908 176.094 0.144 0.000 1.035 84 V CA -0.555 61.831 62.300 0.144 0.000 0.896 84 V CB 1.122 33.011 31.823 0.110 0.000 0.986 84 V HN 1.060 nan 8.190 nan 0.000 0.447 85 H N 2.293 121.370 119.070 0.011 0.000 2.961 85 H HA 0.755 5.313 4.556 0.003 0.000 0.371 85 H C -1.442 173.871 175.328 -0.024 0.000 1.190 85 H CA -1.123 54.922 56.048 -0.005 0.000 1.138 85 H CB 1.260 31.020 29.762 -0.005 0.000 1.816 85 H HN 0.464 nan 8.280 nan 0.000 0.551 86 L N 2.756 123.985 121.223 0.011 0.000 2.305 86 L HA 0.248 4.589 4.340 0.002 0.000 0.281 86 L C 0.369 177.235 176.870 -0.006 0.000 1.085 86 L CA -1.334 53.468 54.840 -0.064 0.000 0.813 86 L CB 1.475 43.520 42.059 -0.024 0.000 1.157 86 L HN 0.588 nan 8.230 nan 0.000 0.436 87 V N 4.322 124.173 119.914 -0.104 0.000 2.625 87 V HA -0.131 3.990 4.120 0.002 0.000 0.305 87 V C 1.456 177.566 176.094 0.028 0.000 1.055 87 V CA 0.873 63.151 62.300 -0.037 0.000 1.209 87 V CB 0.994 32.755 31.823 -0.102 0.000 0.877 87 V HN 1.036 nan 8.190 nan 0.000 0.489 88 A N 5.019 127.884 122.820 0.076 0.000 1.908 88 A HA -0.165 4.156 4.320 0.002 0.000 0.218 88 A C 1.610 179.212 177.584 0.030 0.000 1.181 88 A CA 1.885 53.955 52.037 0.054 0.000 0.627 88 A CB -0.501 18.530 19.000 0.052 0.000 0.818 88 A HN 1.139 nan 8.150 nan 0.000 0.445 89 D N -2.192 118.223 120.400 0.025 0.000 2.328 89 D HA 0.290 4.931 4.640 0.002 0.000 0.221 89 D C 1.086 177.393 176.300 0.012 0.000 1.072 89 D CA 0.716 54.730 54.000 0.023 0.000 0.850 89 D CB -0.788 40.032 40.800 0.033 0.000 0.922 89 D HN 0.806 nan 8.370 nan 0.000 0.516 90 G N 0.279 109.071 108.800 -0.013 0.000 2.203 90 G HA2 -0.334 3.627 3.960 0.002 0.000 0.263 90 G HA3 -0.334 3.627 3.960 0.002 0.000 0.263 90 G C 0.025 174.886 174.900 -0.065 0.000 1.012 90 G CA 0.557 45.632 45.100 -0.041 0.000 0.749 90 G HN 0.508 nan 8.290 nan 0.000 0.512 91 K N -1.637 118.730 120.400 -0.055 0.000 2.281 91 K HA 0.671 4.992 4.320 0.002 0.000 0.242 91 K C 0.604 177.165 176.600 -0.065 0.000 0.971 91 K CA -1.155 55.128 56.287 -0.006 0.000 0.834 91 K CB 1.080 33.631 32.500 0.085 0.000 1.181 91 K HN -0.076 nan 8.250 nan 0.000 0.435 92 F N 0.819 120.792 119.950 0.037 0.000 2.128 92 F HA 0.077 4.606 4.527 0.002 0.000 0.295 92 F C 1.163 177.002 175.800 0.064 0.000 1.100 92 F CA 1.196 59.212 58.000 0.028 0.000 1.260 92 F CB 0.340 39.353 39.000 0.021 0.000 1.009 92 F HN 0.749 nan 8.300 nan 0.000 0.476 93 G N 0.087 109.075 108.800 0.315 0.000 2.677 93 G HA2 0.356 4.317 3.960 0.002 0.000 0.321 93 G HA3 0.356 4.317 3.960 0.002 0.000 0.321 93 G C -0.954 174.208 174.900 0.436 0.000 1.449 93 G CA -0.589 44.704 45.100 0.322 0.000 1.064 93 G HN 0.326 nan 8.290 nan 0.000 0.627 94 T N -0.784 113.975 114.554 0.341 0.000 2.883 94 T HA 0.721 5.072 4.350 0.002 0.000 0.301 94 T C -0.490 174.079 174.700 -0.218 0.000 1.158 94 T CA -0.818 61.351 62.100 0.115 0.000 1.007 94 T CB 2.233 71.132 68.868 0.051 0.000 1.186 94 T HN 0.578 nan 8.240 nan 0.000 0.499 95 Q N 1.531 120.911 119.800 -0.700 0.000 2.314 95 Q HA 0.366 4.707 4.340 0.002 0.000 0.257 95 Q C -0.369 175.418 176.000 -0.354 0.000 0.975 95 Q CA -0.365 54.975 55.803 -0.771 0.000 0.933 95 Q CB 0.757 28.852 28.738 -1.071 0.000 1.195 95 Q HN 0.504 nan 8.270 nan 0.000 0.426 96 E N 1.149 121.214 120.200 -0.225 0.000 2.320 96 E HA 0.498 4.849 4.350 0.002 0.000 0.264 96 E C -0.138 176.402 176.600 -0.100 0.000 0.923 96 E CA -0.671 55.655 56.400 -0.123 0.000 0.796 96 E CB 0.921 30.584 29.700 -0.060 0.000 1.262 96 E HN 0.559 nan 8.360 nan 0.000 0.428 97 R N 0.227 120.688 120.500 -0.066 0.000 2.490 97 R HA 0.615 4.956 4.340 0.002 0.000 0.280 97 R C 0.272 176.555 176.300 -0.030 0.000 1.077 97 R CA 0.213 56.285 56.100 -0.048 0.000 1.065 97 R CB -0.717 29.562 30.300 -0.035 0.000 1.003 97 R HN 0.474 nan 8.270 nan 0.000 0.470 98 V N 0.274 120.175 119.914 -0.022 0.000 2.612 98 V HA 0.610 4.731 4.120 0.002 0.000 0.301 98 V C 1.147 177.238 176.094 -0.005 0.000 1.046 98 V CA -0.201 62.093 62.300 -0.010 0.000 0.946 98 V CB 0.655 32.475 31.823 -0.004 0.000 1.003 98 V HN 1.959 nan 8.190 nan 0.000 0.459 99 N N 3.095 121.795 118.700 -0.000 0.000 2.725 99 N HA -0.264 4.477 4.740 0.002 0.000 0.280 99 N C 0.600 176.109 175.510 -0.001 0.000 1.017 99 N CA 1.356 54.407 53.050 0.001 0.000 0.813 99 N CB -2.034 36.455 38.487 0.004 0.000 0.931 99 N HN 1.610 nan 8.380 nan 0.000 0.570 100 N N -2.112 116.587 118.700 -0.002 0.000 2.708 100 N HA -0.251 4.489 4.740 0.002 0.000 0.251 100 N C 0.285 175.792 175.510 -0.004 0.000 1.017 100 N CA 0.852 53.900 53.050 -0.003 0.000 0.742 100 N CB -0.895 37.591 38.487 -0.001 0.000 0.943 100 N HN 1.389 nan 8.380 nan 0.000 0.539 101 S N -1.208 114.488 115.700 -0.006 0.000 2.806 101 S HA 0.373 4.844 4.470 0.002 0.000 0.315 101 S C 0.385 174.978 174.600 -0.011 0.000 1.127 101 S CA -0.888 57.308 58.200 -0.007 0.000 0.918 101 S CB 1.543 64.741 63.200 -0.004 0.000 1.240 101 S HN 0.233 nan 8.310 nan 0.000 0.552 102 N N 0.251 118.945 118.700 -0.011 0.000 2.280 102 N HA 0.172 4.913 4.740 0.002 0.000 0.192 102 N C 0.017 175.516 175.510 -0.018 0.000 1.109 102 N CA 0.040 53.080 53.050 -0.015 0.000 0.855 102 N CB 0.107 38.587 38.487 -0.011 0.000 0.974 102 N HN 0.778 nan 8.380 nan 0.000 0.482 103 K N 1.592 121.983 120.400 -0.015 0.000 2.297 103 K HA 0.522 4.843 4.320 0.002 0.000 0.286 103 K C -0.006 176.576 176.600 -0.031 0.000 1.053 103 K CA -0.321 55.957 56.287 -0.014 0.000 0.940 103 K CB 0.081 32.579 32.500 -0.002 0.000 1.019 103 K HN 0.234 nan 8.250 nan 0.000 0.475 104 K N 1.943 122.314 120.400 -0.049 0.000 2.203 104 K HA 0.724 5.045 4.320 0.002 0.000 0.251 104 K C -0.625 175.908 176.600 -0.111 0.000 0.944 104 K CA -0.596 55.632 56.287 -0.098 0.000 0.829 104 K CB 0.963 33.373 32.500 -0.149 0.000 1.125 104 K HN 0.829 nan 8.250 nan 0.000 0.430 105 E N 0.053 120.171 120.200 -0.136 0.000 2.366 105 E HA 0.303 4.653 4.350 0.002 0.000 0.278 105 E C -1.207 175.320 176.600 -0.121 0.000 0.923 105 E CA -0.798 55.545 56.400 -0.094 0.000 0.761 105 E CB 1.585 31.289 29.700 0.008 0.000 1.231 105 E HN 0.610 nan 8.360 nan 0.000 0.443 106 W N 3.021 124.260 121.300 -0.101 0.000 2.210 106 W HA 0.093 4.754 4.660 0.000 0.000 0.330 106 W C 1.055 177.548 176.519 -0.043 0.000 1.334 106 W CA 0.085 57.371 57.345 -0.098 0.000 1.227 106 W CB 0.237 29.611 29.460 -0.142 0.000 1.178 106 W HN 0.518 nan 8.180 nan 0.000 0.560 107 N N 1.538 120.375 118.700 0.227 0.000 2.823 107 N HA 0.773 5.514 4.740 0.002 0.000 0.324 107 N C 0.810 176.413 175.510 0.156 0.000 1.336 107 N CA -0.434 52.703 53.050 0.145 0.000 0.861 107 N CB 0.450 38.992 38.487 0.092 0.000 1.157 107 N HN 0.559 nan 8.380 nan 0.000 0.585 108 G N 0.271 109.131 108.800 0.101 0.000 2.581 108 G HA2 -0.357 3.603 3.960 0.002 0.000 0.291 108 G HA3 -0.357 3.603 3.960 0.002 0.000 0.291 108 G C 0.628 175.553 174.900 0.041 0.000 1.277 108 G CA 0.768 45.909 45.100 0.068 0.000 0.959 108 G HN 0.650 nan 8.290 nan 0.000 0.554 109 M N -0.347 119.257 119.600 0.006 0.000 2.229 109 M HA -0.001 4.480 4.480 0.002 0.000 0.264 109 M C 2.921 179.196 176.300 -0.042 0.000 1.063 109 M CA 1.613 56.892 55.300 -0.034 0.000 1.114 109 M CB -0.353 32.205 32.600 -0.069 0.000 1.387 109 M HN 0.501 nan 8.290 nan 0.000 0.420 110 M N 0.233 119.812 119.600 -0.034 0.000 2.080 110 M HA -0.110 4.371 4.480 0.002 0.000 0.260 110 M C 2.405 178.633 176.300 -0.120 0.000 1.068 110 M CA 1.937 57.128 55.300 -0.183 0.000 1.109 110 M CB -1.840 30.592 32.600 -0.281 0.000 1.342 110 M HN 0.405 nan 8.290 nan 0.000 0.405 111 G N -0.235 108.589 108.800 0.041 0.000 2.418 111 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 111 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 111 G C 1.505 176.426 174.900 0.035 0.000 1.158 111 G CA 0.662 45.810 45.100 0.081 0.000 0.771 111 G HN 0.538 nan 8.290 nan 0.000 0.545 112 E N -0.372 119.843 120.200 0.025 0.000 2.150 112 E HA -0.057 4.294 4.350 0.002 0.000 0.193 112 E C 2.390 178.997 176.600 0.012 0.000 0.985 112 E CA 0.557 56.978 56.400 0.035 0.000 0.814 112 E CB -0.104 29.636 29.700 0.066 0.000 0.752 112 E HN 0.380 nan 8.360 nan 0.000 0.466 113 L N 0.843 122.047 121.223 -0.032 0.000 2.056 113 L HA -0.118 4.222 4.340 0.002 0.000 0.207 113 L C 1.993 178.833 176.870 -0.049 0.000 1.078 113 L CA 1.457 56.264 54.840 -0.056 0.000 0.749 113 L CB -0.178 41.812 42.059 -0.114 0.000 0.901 113 L HN 0.065 nan 8.230 nan 0.000 0.433 114 L N -0.673 120.516 121.223 -0.056 0.000 2.217 114 L HA -0.079 4.262 4.340 0.002 0.000 0.211 114 L C 2.426 179.304 176.870 0.013 0.000 1.107 114 L CA 1.147 55.971 54.840 -0.026 0.000 0.783 114 L CB -0.597 41.448 42.059 -0.023 0.000 0.919 114 L HN 0.506 nan 8.230 nan 0.000 0.442 115 S N -1.091 114.621 115.700 0.019 0.000 2.558 115 S HA 0.146 4.617 4.470 0.002 0.000 0.217 115 S C 1.575 176.187 174.600 0.020 0.000 0.975 115 S CA 0.449 58.666 58.200 0.028 0.000 0.912 115 S CB 0.534 63.754 63.200 0.034 0.000 0.776 115 S HN 0.516 nan 8.310 nan 0.000 0.526 116 G N 1.140 109.949 108.800 0.015 0.000 2.195 116 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 116 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 116 G C 0.707 175.619 174.900 0.021 0.000 0.984 116 G CA 0.326 45.435 45.100 0.016 0.000 0.633 116 G HN 0.549 nan 8.290 nan 0.000 0.525 117 Q N 0.022 119.839 119.800 0.028 0.000 2.437 117 Q HA 0.424 4.765 4.340 0.002 0.000 0.210 117 Q C 1.169 177.229 176.000 0.100 0.000 0.972 117 Q CA 1.132 56.955 55.803 0.033 0.000 0.903 117 Q CB 0.091 28.851 28.738 0.037 0.000 0.967 117 Q HN 1.128 nan 8.270 nan 0.000 0.486 118 A N -0.219 122.653 122.820 0.086 0.000 2.572 118 A HA 0.367 4.688 4.320 0.002 0.000 0.295 118 A C -0.984 176.610 177.584 0.017 0.000 1.072 118 A CA -0.784 51.307 52.037 0.089 0.000 0.691 118 A CB 1.369 20.409 19.000 0.066 0.000 1.291 118 A HN -0.008 nan 8.150 nan 0.000 0.404 119 D N 0.317 120.712 120.400 -0.009 0.000 2.441 119 D HA 0.231 4.872 4.640 0.002 0.000 0.210 119 D C -0.177 176.078 176.300 -0.075 0.000 1.102 119 D CA 0.786 54.767 54.000 -0.031 0.000 0.840 119 D CB 0.783 41.566 40.800 -0.029 0.000 0.990 119 D HN 0.542 nan 8.370 nan 0.000 0.505 120 M N 0.927 120.469 119.600 -0.096 0.000 2.389 120 M HA 0.275 4.756 4.480 0.002 0.000 0.291 120 M C -2.177 174.056 176.300 -0.111 0.000 1.128 120 M CA -0.391 54.836 55.300 -0.122 0.000 0.942 120 M CB 2.376 34.857 32.600 -0.197 0.000 1.783 120 M HN -0.301 nan 8.290 nan 0.000 0.501 121 I N 4.624 125.136 120.570 -0.095 0.000 2.321 121 I HA 0.443 4.614 4.170 0.002 0.000 0.291 121 I C -0.842 175.249 176.117 -0.042 0.000 0.998 121 I CA -0.837 60.414 61.300 -0.081 0.000 1.227 121 I CB 1.645 39.604 38.000 -0.068 0.000 1.368 121 I HN 0.354 nan 8.210 nan 0.000 0.466 122 V N 6.526 126.401 119.914 -0.066 0.000 2.325 122 V HA 0.843 4.964 4.120 0.002 0.000 0.280 122 V C 0.051 176.114 176.094 -0.051 0.000 1.016 122 V CA -0.170 62.099 62.300 -0.051 0.000 0.818 122 V CB 0.861 32.619 31.823 -0.109 0.000 1.019 122 V HN 0.921 nan 8.190 nan 0.000 0.434 123 A N 6.455 129.286 122.820 0.018 0.000 2.483 123 A HA 0.809 5.129 4.320 0.002 0.000 0.294 123 A C -3.129 174.449 177.584 -0.009 0.000 1.077 123 A CA -0.860 51.165 52.037 -0.019 0.000 0.633 123 A CB 1.447 20.417 19.000 -0.051 0.000 1.318 123 A HN 0.402 nan 8.150 nan 0.000 0.455 124 P HA 0.343 nan 4.420 nan 0.000 0.238 124 P C -0.936 176.018 177.300 -0.577 0.000 1.794 124 P CA 0.124 62.587 63.100 -1.062 0.000 1.088 124 P CB -0.121 30.288 31.700 -2.151 0.000 1.923 125 L N 3.456 124.650 121.223 -0.049 0.000 2.261 125 L HA 0.297 4.638 4.340 0.002 0.000 0.289 125 L C 0.138 177.143 176.870 0.226 0.000 1.059 125 L CA 0.168 55.110 54.840 0.171 0.000 0.816 125 L CB 0.550 42.775 42.059 0.277 0.000 1.191 125 L HN 0.062 nan 8.230 nan 0.000 0.431 126 T N 6.400 121.031 114.554 0.128 0.000 2.902 126 T HA 0.267 4.618 4.350 0.002 0.000 0.301 126 T C 0.526 175.085 174.700 -0.235 0.000 1.012 126 T CA 0.155 62.225 62.100 -0.051 0.000 1.151 126 T CB -0.101 68.673 68.868 -0.158 0.000 0.946 126 T HN 0.401 nan 8.240 nan 0.000 0.542 127 I N 5.143 125.397 120.570 -0.526 0.000 2.441 127 I HA 0.274 4.445 4.170 0.002 0.000 0.287 127 I C 0.811 176.621 176.117 -0.511 0.000 1.049 127 I CA -0.120 60.583 61.300 -0.994 0.000 1.381 127 I CB 0.219 37.647 38.000 -0.954 0.000 1.409 127 I HN 0.774 nan 8.210 nan 0.000 0.523 128 N N 3.885 122.372 118.700 -0.354 0.000 2.598 128 N HA 0.218 4.959 4.740 0.002 0.000 0.263 128 N C -0.367 175.167 175.510 0.041 0.000 1.254 128 N CA -0.873 52.113 53.050 -0.106 0.000 0.863 128 N CB 0.957 39.424 38.487 -0.033 0.000 1.586 128 N HN 0.318 nan 8.380 nan 0.000 0.491 129 N N 0.522 119.254 118.700 0.054 0.000 2.094 129 N HA -0.247 4.494 4.740 0.002 0.000 0.191 129 N C 1.899 177.530 175.510 0.202 0.000 1.023 129 N CA 2.357 55.473 53.050 0.110 0.000 0.857 129 N CB -0.734 37.795 38.487 0.071 0.000 1.013 129 N HN 0.852 nan 8.380 nan 0.000 0.426 130 E N 2.162 122.502 120.200 0.234 0.000 2.058 130 E HA -0.184 4.167 4.350 0.002 0.000 0.194 130 E C 2.097 179.029 176.600 0.553 0.000 0.997 130 E CA 1.562 58.180 56.400 0.364 0.000 0.801 130 E CB -0.735 29.155 29.700 0.317 0.000 0.746 130 E HN 0.487 nan 8.360 nan 0.000 0.450 131 R N -0.374 120.408 120.500 0.470 0.000 2.075 131 R HA 0.115 4.456 4.340 0.002 0.000 0.232 131 R C 2.814 179.284 176.300 0.284 0.000 1.126 131 R CA 1.092 57.363 56.100 0.286 0.000 0.963 131 R CB -0.341 30.156 30.300 0.329 0.000 0.858 131 R HN 0.426 nan 8.270 nan 0.000 0.435 132 A N 1.108 124.176 122.820 0.413 0.000 2.131 132 A HA -0.205 4.116 4.320 0.002 0.000 0.220 132 A C 1.859 179.549 177.584 0.177 0.000 1.158 132 A CA 1.203 53.435 52.037 0.325 0.000 0.665 132 A CB -0.300 18.884 19.000 0.307 0.000 0.795 132 A HN 0.376 nan 8.150 nan 0.000 0.460 133 Q N -2.207 117.725 119.800 0.220 0.000 2.245 133 Q HA -0.099 4.242 4.340 0.002 0.000 0.201 133 Q C 1.189 177.142 176.000 -0.078 0.000 0.955 133 Q CA 1.345 57.193 55.803 0.074 0.000 0.870 133 Q CB -0.087 28.703 28.738 0.087 0.000 0.945 133 Q HN 0.891 nan 8.270 nan 0.000 0.461 134 Y N -0.462 119.846 120.300 0.014 0.000 2.522 134 Y HA 0.208 4.759 4.550 0.001 0.000 0.277 134 Y C 1.204 177.001 175.900 -0.171 0.000 1.104 134 Y CA -0.293 57.766 58.100 -0.068 0.000 1.260 134 Y CB 0.578 38.961 38.460 -0.128 0.000 1.151 134 Y HN 0.041 nan 8.280 nan 0.000 0.539 135 I N -3.128 117.387 120.570 -0.092 0.000 3.445 135 I HA 0.939 5.110 4.170 0.002 0.000 0.303 135 I C -0.381 175.606 176.117 -0.218 0.000 1.129 135 I CA -1.327 59.841 61.300 -0.220 0.000 0.989 135 I CB 1.442 39.194 38.000 -0.413 0.000 1.314 135 I HN -0.150 nan 8.210 nan 0.000 0.488 136 E N 1.540 121.590 120.200 -0.251 0.000 2.187 136 E HA 0.622 4.973 4.350 0.002 0.000 0.268 136 E C -1.969 174.492 176.600 -0.231 0.000 0.896 136 E CA -0.622 55.690 56.400 -0.146 0.000 0.766 136 E CB 1.514 31.184 29.700 -0.051 0.000 1.142 136 E HN 0.450 nan 8.360 nan 0.000 0.408 137 F N 1.478 121.438 119.950 0.017 0.000 2.422 137 F HA 0.484 5.012 4.527 0.002 0.000 0.333 137 F C 1.447 177.277 175.800 0.050 0.000 1.095 137 F CA -0.325 57.692 58.000 0.029 0.000 1.038 137 F CB 2.397 41.406 39.000 0.015 0.000 1.156 137 F HN 0.577 nan 8.300 nan 0.000 0.483 138 S N 1.262 117.131 115.700 0.281 0.000 2.661 138 S HA 0.635 5.106 4.470 0.002 0.000 0.265 138 S C 0.019 174.742 174.600 0.205 0.000 1.225 138 S CA -0.897 57.431 58.200 0.214 0.000 0.986 138 S CB 0.628 63.962 63.200 0.223 0.000 1.008 138 S HN 0.778 nan 8.310 nan 0.000 0.565 139 K N 0.377 120.882 120.400 0.174 0.000 2.414 139 K HA 0.399 4.720 4.320 0.002 0.000 0.272 139 K C -2.757 173.936 176.600 0.155 0.000 0.993 139 K CA -1.547 54.827 56.287 0.144 0.000 0.964 139 K CB -1.685 30.904 32.500 0.148 0.000 0.925 139 K HN 0.656 nan 8.250 nan 0.000 0.487 140 P HA 0.067 nan 4.420 nan 0.000 0.264 140 P C 0.157 177.535 177.300 0.130 0.000 1.193 140 P CA -0.047 63.033 63.100 -0.033 0.000 0.763 140 P CB 0.041 31.671 31.700 -0.118 0.000 0.810 141 F N 2.352 122.419 119.950 0.196 0.000 2.789 141 F HA 0.402 4.930 4.527 0.001 0.000 0.300 141 F C 0.530 176.467 175.800 0.229 0.000 1.132 141 F CA -0.046 58.087 58.000 0.221 0.000 1.404 141 F CB -0.001 39.112 39.000 0.189 0.000 1.114 141 F HN 0.101 nan 8.300 nan 0.000 0.584 142 K N -0.111 120.259 120.400 -0.051 0.000 2.589 142 K HA 0.242 4.563 4.320 0.002 0.000 0.265 142 K C -1.635 174.777 176.600 -0.314 0.000 0.935 142 K CA -0.628 55.638 56.287 -0.034 0.000 0.850 142 K CB 1.164 33.831 32.500 0.277 0.000 1.372 142 K HN 0.069 nan 8.250 nan 0.000 0.420 143 Y N 1.553 121.800 120.300 -0.089 0.000 2.379 143 Y HA 0.123 4.674 4.550 0.002 0.000 0.337 143 Y C 0.828 176.460 175.900 -0.445 0.000 1.238 143 Y CA -0.094 57.852 58.100 -0.256 0.000 1.405 143 Y CB 0.957 39.323 38.460 -0.156 0.000 1.310 143 Y HN 0.416 nan 8.280 nan 0.000 0.569 144 Q N 1.234 120.761 119.800 -0.456 0.000 2.433 144 Q HA 0.746 5.087 4.340 0.002 0.000 0.279 144 Q C -0.867 174.875 176.000 -0.431 0.000 1.105 144 Q CA -0.669 54.691 55.803 -0.740 0.000 0.815 144 Q CB 2.458 30.329 28.738 -1.443 0.000 1.403 144 Q HN 0.931 nan 8.270 nan 0.000 0.435 145 G N 0.935 109.500 108.800 -0.393 0.000 2.322 145 G HA2 0.368 4.329 3.960 0.002 0.000 0.295 145 G HA3 0.368 4.329 3.960 0.002 0.000 0.295 145 G C -1.828 172.829 174.900 -0.405 0.000 1.369 145 G CA -0.748 44.140 45.100 -0.354 0.000 0.821 145 G HN 0.490 nan 8.290 nan 0.000 0.536 146 L N -0.193 120.656 121.223 -0.623 0.000 2.322 146 L HA 0.885 5.226 4.340 0.002 0.000 0.269 146 L C 0.492 176.870 176.870 -0.821 0.000 1.012 146 L CA -0.799 53.585 54.840 -0.760 0.000 0.815 146 L CB 2.201 43.657 42.059 -1.005 0.000 1.295 146 L HN 0.751 nan 8.230 nan 0.000 0.438 147 T N 0.787 115.100 114.554 -0.401 0.000 2.681 147 T HA 0.685 5.036 4.350 0.002 0.000 0.296 147 T C -1.450 173.298 174.700 0.080 0.000 1.157 147 T CA -0.415 61.639 62.100 -0.076 0.000 1.025 147 T CB 1.504 70.367 68.868 -0.009 0.000 1.441 147 T HN 0.373 nan 8.240 nan 0.000 0.504 148 I N 2.210 122.873 120.570 0.154 0.000 2.465 148 I HA 0.529 4.700 4.170 0.002 0.000 0.291 148 I C -1.086 175.113 176.117 0.137 0.000 1.014 148 I CA -0.945 60.446 61.300 0.153 0.000 1.093 148 I CB 1.948 40.053 38.000 0.174 0.000 1.267 148 I HN 0.383 nan 8.210 nan 0.000 0.431 149 L N 8.585 129.900 121.223 0.154 0.000 2.295 149 L HA 0.763 5.104 4.340 0.002 0.000 0.285 149 L C -0.413 176.556 176.870 0.164 0.000 1.035 149 L CA -0.226 54.715 54.840 0.168 0.000 0.806 149 L CB 1.486 43.683 42.059 0.230 0.000 1.214 149 L HN 0.486 nan 8.230 nan 0.000 0.426 150 V N 1.379 121.373 119.914 0.133 0.000 3.181 150 V HA 0.613 4.734 4.120 0.002 0.000 0.308 150 V C -0.616 175.533 176.094 0.092 0.000 1.214 150 V CA -1.232 61.146 62.300 0.130 0.000 1.053 150 V CB 1.654 33.582 31.823 0.175 0.000 1.069 150 V HN 0.765 nan 8.190 nan 0.000 0.441 151 K N 1.079 121.530 120.400 0.085 0.000 2.237 151 K HA 0.575 4.896 4.320 0.002 0.000 0.270 151 K C 0.385 177.024 176.600 0.064 0.000 1.015 151 K CA 0.273 56.595 56.287 0.060 0.000 0.949 151 K CB 0.873 33.406 32.500 0.054 0.000 0.976 151 K HN 1.190 nan 8.250 nan 0.000 0.472 152 K N 1.420 121.848 120.400 0.046 0.000 2.511 152 K HA 0.137 4.458 4.320 0.002 0.000 0.280 152 K C 1.055 177.682 176.600 0.045 0.000 1.008 152 K CA 0.654 56.967 56.287 0.043 0.000 1.050 152 K CB -0.701 31.818 32.500 0.031 0.000 0.889 152 K HN 0.910 nan 8.250 nan 0.000 0.484 153 G N 1.023 109.849 108.800 0.044 0.000 2.308 153 G HA2 -0.205 3.756 3.960 0.002 0.000 0.221 153 G HA3 -0.205 3.756 3.960 0.002 0.000 0.221 153 G C 0.804 175.733 174.900 0.048 0.000 1.032 153 G CA 0.287 45.410 45.100 0.040 0.000 0.623 153 G HN 1.211 nan 8.290 nan 0.000 0.506 154 T N 2.174 116.772 114.554 0.073 0.000 2.888 154 T HA 0.550 4.901 4.350 0.002 0.000 0.301 154 T C 0.620 175.359 174.700 0.065 0.000 1.001 154 T CA 0.984 63.142 62.100 0.097 0.000 1.147 154 T CB 0.952 69.926 68.868 0.176 0.000 0.931 154 T HN 1.148 nan 8.240 nan 0.000 0.541 155 R N 3.166 123.680 120.500 0.024 0.000 2.310 155 R HA 0.641 4.982 4.340 0.002 0.000 0.324 155 R C -0.934 175.331 176.300 -0.059 0.000 0.955 155 R CA -0.646 55.446 56.100 -0.012 0.000 0.830 155 R CB 0.248 30.531 30.300 -0.028 0.000 1.154 155 R HN 0.628 nan 8.270 nan 0.000 0.458 156 I N 3.289 123.836 120.570 -0.038 0.000 2.512 156 I HA 0.232 4.403 4.170 0.002 0.000 0.287 156 I C 1.424 177.508 176.117 -0.056 0.000 1.069 156 I CA -0.486 60.768 61.300 -0.077 0.000 1.056 156 I CB 2.036 40.021 38.000 -0.026 0.000 1.229 156 I HN 0.801 nan 8.210 nan 0.000 0.429 157 T N 1.603 116.106 114.554 -0.085 0.000 3.085 157 T HA 0.374 4.725 4.350 0.002 0.000 0.263 157 T C 0.837 175.492 174.700 -0.076 0.000 1.127 157 T CA 0.696 62.754 62.100 -0.069 0.000 1.103 157 T CB 0.337 69.158 68.868 -0.078 0.000 0.921 157 T HN 1.061 nan 8.240 nan 0.000 0.510 158 G N 0.660 109.395 108.800 -0.107 0.000 2.302 158 G HA2 0.148 4.109 3.960 0.002 0.000 0.276 158 G HA3 0.148 4.109 3.960 0.002 0.000 0.276 158 G C -0.058 174.656 174.900 -0.310 0.000 1.316 158 G CA -0.328 44.679 45.100 -0.154 0.000 0.988 158 G HN 0.199 nan 8.290 nan 0.000 0.479 159 I N 0.933 121.140 120.570 -0.605 0.000 2.916 159 I HA 0.082 4.253 4.170 0.002 0.000 0.267 159 I C 1.499 177.382 176.117 -0.390 0.000 1.263 159 I CA 1.235 62.091 61.300 -0.741 0.000 1.471 159 I CB -0.173 36.972 38.000 -1.424 0.000 1.089 159 I HN 0.400 nan 8.210 nan 0.000 0.468 160 N N 0.248 118.776 118.700 -0.287 0.000 2.203 160 N HA 0.004 4.745 4.740 0.002 0.000 0.207 160 N C 0.112 175.529 175.510 -0.154 0.000 1.130 160 N CA 0.034 52.976 53.050 -0.180 0.000 0.861 160 N CB -0.106 38.299 38.487 -0.137 0.000 1.005 160 N HN 0.406 nan 8.380 nan 0.000 0.507 161 D N 1.763 122.053 120.400 -0.183 0.000 2.443 161 D HA 0.011 4.652 4.640 0.002 0.000 0.239 161 D C -1.474 174.724 176.300 -0.170 0.000 1.136 161 D CA -1.357 52.539 54.000 -0.173 0.000 0.879 161 D CB 2.002 42.682 40.800 -0.200 0.000 1.195 161 D HN -0.033 nan 8.370 nan 0.000 0.443 162 P HA -0.146 nan 4.420 nan 0.000 0.216 162 P C 1.102 178.319 177.300 -0.138 0.000 1.157 162 P CA 1.377 64.404 63.100 -0.121 0.000 0.880 162 P CB 0.152 31.787 31.700 -0.108 0.000 0.791 163 R N -1.593 118.773 120.500 -0.224 0.000 2.285 163 R HA -0.019 4.322 4.340 0.002 0.000 0.213 163 R C 1.555 177.752 176.300 -0.172 0.000 1.068 163 R CA 0.638 56.586 56.100 -0.254 0.000 1.004 163 R CB -0.469 29.472 30.300 -0.598 0.000 0.873 163 R HN 0.222 nan 8.270 nan 0.000 0.467 164 L N -0.838 120.236 121.223 -0.248 0.000 2.286 164 L HA 0.050 4.391 4.340 0.002 0.000 0.203 164 L C 2.885 179.678 176.870 -0.127 0.000 1.068 164 L CA 1.467 56.064 54.840 -0.404 0.000 0.811 164 L CB -0.553 41.210 42.059 -0.493 0.000 0.989 164 L HN -0.028 nan 8.230 nan 0.000 0.467 165 R N 0.203 120.652 120.500 -0.086 0.000 2.148 165 R HA 0.034 4.375 4.340 0.002 0.000 0.227 165 R C 0.649 176.973 176.300 0.040 0.000 1.103 165 R CA 1.647 57.743 56.100 -0.007 0.000 0.983 165 R CB -1.566 28.714 30.300 -0.034 0.000 0.874 165 R HN 0.588 nan 8.270 nan 0.000 0.451 166 N N 0.589 119.304 118.700 0.026 0.000 2.804 166 N HA 0.298 5.039 4.740 0.002 0.000 0.251 166 N C -2.983 172.569 175.510 0.070 0.000 1.250 166 N CA -1.434 51.645 53.050 0.048 0.000 0.820 166 N CB 1.805 40.304 38.487 0.019 0.000 1.156 166 N HN 0.226 nan 8.380 nan 0.000 0.512 167 P HA 0.091 nan 4.420 nan 0.000 0.267 167 P C -0.439 176.941 177.300 0.133 0.000 1.200 167 P CA -0.024 63.124 63.100 0.079 0.000 0.772 167 P CB 0.798 32.536 31.700 0.064 0.000 0.855 168 S N 0.033 115.837 115.700 0.175 0.000 2.567 168 S HA 0.220 4.691 4.470 0.002 0.000 0.270 168 S C 0.211 174.963 174.600 0.253 0.000 1.152 168 S CA -0.784 57.534 58.200 0.197 0.000 0.835 168 S CB 0.958 64.237 63.200 0.133 0.000 1.115 168 S HN 0.270 nan 8.310 nan 0.000 0.459 169 D N 1.236 121.758 120.400 0.202 0.000 2.354 169 D HA -0.055 4.586 4.640 0.002 0.000 0.216 169 D C 1.331 177.731 176.300 0.166 0.000 0.970 169 D CA 0.953 55.060 54.000 0.179 0.000 0.905 169 D CB 0.029 40.907 40.800 0.130 0.000 0.903 169 D HN 0.567 nan 8.370 nan 0.000 0.508 170 K N -0.472 120.023 120.400 0.158 0.000 2.217 170 K HA -0.060 4.261 4.320 0.002 0.000 0.202 170 K C 0.484 177.165 176.600 0.135 0.000 1.051 170 K CA 0.397 56.759 56.287 0.125 0.000 0.952 170 K CB 0.279 32.836 32.500 0.095 0.000 0.736 170 K HN 0.059 nan 8.250 nan 0.000 0.453 171 F N 1.290 121.274 119.950 0.056 0.000 2.771 171 F HA 0.344 4.872 4.527 0.002 0.000 0.365 171 F C -0.890 175.103 175.800 0.321 0.000 1.169 171 F CA -0.982 57.066 58.000 0.080 0.000 1.093 171 F CB 0.719 39.733 39.000 0.024 0.000 1.363 171 F HN -0.233 nan 8.300 nan 0.000 0.496 172 I N 7.232 127.946 120.570 0.241 0.000 2.352 172 I HA 0.183 4.354 4.170 0.002 0.000 0.290 172 I C -0.765 175.312 176.117 -0.067 0.000 1.036 172 I CA -0.550 60.718 61.300 -0.054 0.000 1.336 172 I CB 0.330 38.094 38.000 -0.393 0.000 1.407 172 I HN 0.509 nan 8.210 nan 0.000 0.497 173 Y N 5.015 125.397 120.300 0.136 0.000 2.570 173 Y HA 0.966 5.517 4.550 0.002 0.000 0.345 173 Y C -0.428 175.586 175.900 0.191 0.000 1.014 173 Y CA -1.098 57.066 58.100 0.106 0.000 1.063 173 Y CB 1.439 39.995 38.460 0.160 0.000 1.272 173 Y HN 0.625 nan 8.280 nan 0.000 0.477 174 A N 0.735 123.756 122.820 0.334 0.000 2.438 174 A HA 0.753 5.074 4.320 0.002 0.000 0.301 174 A C -1.101 176.682 177.584 0.330 0.000 1.101 174 A CA -0.068 52.125 52.037 0.259 0.000 0.621 174 A CB 1.209 20.361 19.000 0.253 0.000 1.350 174 A HN 1.098 nan 8.150 nan 0.000 0.496 175 T N -1.605 113.121 114.554 0.287 0.000 2.591 175 T HA 0.600 4.951 4.350 0.002 0.000 0.274 175 T C -1.377 173.522 174.700 0.330 0.000 0.945 175 T CA 0.056 62.372 62.100 0.360 0.000 1.087 175 T CB 1.150 70.165 68.868 0.245 0.000 1.416 175 T HN 1.156 nan 8.240 nan 0.000 0.514 176 V N 2.345 122.432 119.914 0.289 0.000 2.432 176 V HA 0.633 4.754 4.120 0.002 0.000 0.275 176 V C 0.812 177.038 176.094 0.220 0.000 1.043 176 V CA -0.704 61.698 62.300 0.169 0.000 0.925 176 V CB 0.493 32.324 31.823 0.014 0.000 0.985 176 V HN 1.113 nan 8.190 nan 0.000 0.466 177 K N 3.664 124.151 120.400 0.145 0.000 2.511 177 K HA 0.101 4.422 4.320 0.002 0.000 0.280 177 K C 0.882 177.577 176.600 0.159 0.000 1.008 177 K CA -0.001 56.361 56.287 0.125 0.000 1.050 177 K CB -0.301 32.236 32.500 0.061 0.000 0.889 177 K HN 0.793 nan 8.250 nan 0.000 0.484 178 Q N -1.267 118.635 119.800 0.170 0.000 2.452 178 Q HA -0.171 4.170 4.340 0.002 0.000 0.248 178 Q C 0.420 176.543 176.000 0.206 0.000 0.874 178 Q CA 1.373 57.278 55.803 0.171 0.000 1.208 178 Q CB -2.965 25.851 28.738 0.129 0.000 1.569 178 Q HN 1.294 nan 8.270 nan 0.000 0.579 179 S N -2.181 113.680 115.700 0.268 0.000 2.681 179 S HA 0.474 4.945 4.470 0.002 0.000 0.270 179 S C 1.243 175.986 174.600 0.238 0.000 1.209 179 S CA 0.047 58.434 58.200 0.312 0.000 0.988 179 S CB 1.949 65.477 63.200 0.546 0.000 1.006 179 S HN 0.194 nan 8.310 nan 0.000 0.558 180 S N -0.077 115.707 115.700 0.140 0.000 2.383 180 S HA -0.114 4.357 4.470 0.002 0.000 0.229 180 S C 1.636 176.339 174.600 0.172 0.000 1.030 180 S CA 1.425 59.675 58.200 0.083 0.000 1.002 180 S CB -0.836 62.314 63.200 -0.082 0.000 0.829 180 S HN 0.566 nan 8.310 nan 0.000 0.467 181 V N 1.686 121.720 119.914 0.199 0.000 2.307 181 V HA -0.116 4.005 4.120 0.002 0.000 0.245 181 V C 2.411 178.824 176.094 0.531 0.000 1.045 181 V CA 2.141 64.664 62.300 0.371 0.000 1.024 181 V CB -0.891 31.135 31.823 0.338 0.000 0.651 181 V HN 0.558 nan 8.190 nan 0.000 0.449 182 D N 0.370 121.020 120.400 0.416 0.000 2.104 182 D HA -0.180 4.461 4.640 0.002 0.000 0.194 182 D C 1.949 178.516 176.300 0.445 0.000 0.994 182 D CA 1.661 55.908 54.000 0.412 0.000 0.830 182 D CB -0.219 40.772 40.800 0.318 0.000 0.959 182 D HN 0.437 nan 8.370 nan 0.000 0.452 183 I N -0.541 120.227 120.570 0.331 0.000 2.286 183 I HA -0.245 3.926 4.170 0.002 0.000 0.248 183 I C 2.057 178.301 176.117 0.212 0.000 1.115 183 I CA 0.812 62.252 61.300 0.232 0.000 1.392 183 I CB -0.349 37.754 38.000 0.171 0.000 1.065 183 I HN 0.113 nan 8.210 nan 0.000 0.418 184 Y N 0.960 121.362 120.300 0.170 0.000 2.200 184 Y HA -0.244 4.307 4.550 0.001 0.000 0.290 184 Y C 2.207 178.145 175.900 0.063 0.000 1.137 184 Y CA 1.544 59.686 58.100 0.070 0.000 1.163 184 Y CB -0.374 38.122 38.460 0.060 0.000 0.988 184 Y HN -0.033 nan 8.280 nan 0.000 0.518 185 F N 0.185 120.242 119.950 0.178 0.000 2.234 185 F HA -0.109 4.419 4.527 0.001 0.000 0.299 185 F C 2.703 178.474 175.800 -0.049 0.000 1.087 185 F CA 1.724 59.828 58.000 0.173 0.000 1.340 185 F CB -0.524 38.754 39.000 0.464 0.000 1.031 185 F HN -0.047 nan 8.300 nan 0.000 0.500 186 R N 0.718 121.216 120.500 -0.003 0.000 2.115 186 R HA -0.143 4.198 4.340 0.002 0.000 0.230 186 R C 2.459 178.502 176.300 -0.429 0.000 1.111 186 R CA 1.496 57.194 56.100 -0.671 0.000 0.976 186 R CB -0.155 29.924 30.300 -0.367 0.000 0.870 186 R HN 0.229 nan 8.270 nan 0.000 0.445 187 R N 0.137 120.465 120.500 -0.287 0.000 2.276 187 R HA 0.120 4.461 4.340 0.002 0.000 0.196 187 R C 1.103 177.209 176.300 -0.324 0.000 0.961 187 R CA 1.175 57.109 56.100 -0.275 0.000 1.024 187 R CB -1.117 29.044 30.300 -0.231 0.000 0.940 187 R HN 0.507 nan 8.270 nan 0.000 0.480 188 Q N 0.350 119.907 119.800 -0.404 0.000 2.337 188 Q HA 0.716 5.056 4.340 0.002 0.000 0.255 188 Q C 1.595 177.461 176.000 -0.222 0.000 0.997 188 Q CA 0.244 55.817 55.803 -0.384 0.000 0.925 188 Q CB 0.327 28.732 28.738 -0.555 0.000 1.212 188 Q HN 0.939 nan 8.270 nan 0.000 0.436 189 V N 1.790 121.603 119.914 -0.168 0.000 2.407 189 V HA -0.116 4.005 4.120 0.002 0.000 0.248 189 V C 2.246 178.301 176.094 -0.064 0.000 1.055 189 V CA 3.166 65.406 62.300 -0.100 0.000 1.049 189 V CB -1.217 30.557 31.823 -0.082 0.000 0.662 189 V HN 0.972 nan 8.190 nan 0.000 0.455 190 E N 0.135 120.287 120.200 -0.081 0.000 2.338 190 E HA 0.056 4.407 4.350 0.002 0.000 0.197 190 E C 1.746 178.343 176.600 -0.005 0.000 1.007 190 E CA 1.306 57.681 56.400 -0.042 0.000 0.849 190 E CB -0.464 29.203 29.700 -0.055 0.000 0.774 190 E HN 0.800 nan 8.360 nan 0.000 0.506 191 L N -0.841 120.373 121.223 -0.015 0.000 2.769 191 L HA 0.316 4.657 4.340 0.002 0.000 0.240 191 L C 2.900 179.890 176.870 0.201 0.000 1.163 191 L CA 0.531 55.426 54.840 0.092 0.000 0.962 191 L CB 0.199 42.265 42.059 0.012 0.000 1.258 191 L HN 0.342 nan 8.230 nan 0.000 0.513 192 S N 0.938 116.712 115.700 0.123 0.000 2.380 192 S HA -0.245 4.226 4.470 0.002 0.000 0.229 192 S C 2.060 176.803 174.600 0.240 0.000 1.043 192 S CA 2.731 61.029 58.200 0.164 0.000 1.038 192 S CB -0.530 62.720 63.200 0.083 0.000 0.872 192 S HN 0.364 nan 8.310 nan 0.000 0.456 193 T N 1.724 116.398 114.554 0.200 0.000 2.708 193 T HA -0.055 4.296 4.350 0.002 0.000 0.266 193 T C 1.998 176.869 174.700 0.286 0.000 1.037 193 T CA 1.687 63.910 62.100 0.205 0.000 1.146 193 T CB -0.296 68.666 68.868 0.157 0.000 0.865 193 T HN 0.541 nan 8.240 nan 0.000 0.435 194 M N -0.289 119.529 119.600 0.363 0.000 2.175 194 M HA -0.027 4.454 4.480 0.002 0.000 0.264 194 M C 2.215 178.805 176.300 0.483 0.000 1.063 194 M CA 1.487 57.091 55.300 0.507 0.000 1.119 194 M CB -0.445 32.529 32.600 0.623 0.000 1.377 194 M HN 0.264 nan 8.290 nan 0.000 0.415 195 Y N 1.275 121.795 120.300 0.366 0.000 2.242 195 Y HA -0.253 4.297 4.550 0.001 0.000 0.291 195 Y C 2.665 178.675 175.900 0.184 0.000 1.137 195 Y CA 2.453 60.729 58.100 0.293 0.000 1.181 195 Y CB -0.434 38.189 38.460 0.271 0.000 0.989 195 Y HN 0.177 nan 8.280 nan 0.000 0.527 196 R N -0.071 120.574 120.500 0.241 0.000 2.115 196 R HA -0.171 4.170 4.340 0.002 0.000 0.230 196 R C 2.230 178.538 176.300 0.013 0.000 1.111 196 R CA 1.872 58.037 56.100 0.109 0.000 0.976 196 R CB -1.984 28.414 30.300 0.163 0.000 0.870 196 R HN 0.732 nan 8.270 nan 0.000 0.445 197 H N -0.145 118.907 119.070 -0.030 0.000 2.343 197 H HA 0.126 4.683 4.556 0.002 0.000 0.303 197 H C 2.141 177.387 175.328 -0.136 0.000 1.068 197 H CA 1.804 57.802 56.048 -0.084 0.000 1.359 197 H CB -0.081 29.585 29.762 -0.160 0.000 1.402 197 H HN 0.432 nan 8.280 nan 0.000 0.515 198 M N 0.896 120.450 119.600 -0.077 0.000 2.080 198 M HA -0.150 4.331 4.480 0.002 0.000 0.260 198 M C 2.786 178.944 176.300 -0.235 0.000 1.068 198 M CA 2.274 57.497 55.300 -0.129 0.000 1.109 198 M CB -0.450 32.105 32.600 -0.075 0.000 1.342 198 M HN 0.452 nan 8.290 nan 0.000 0.405 199 E N 1.230 121.183 120.200 -0.413 0.000 2.219 199 E HA -0.226 4.124 4.350 0.002 0.000 0.198 199 E C 1.768 178.182 176.600 -0.309 0.000 0.998 199 E CA 1.839 57.996 56.400 -0.404 0.000 0.818 199 E CB -0.945 28.452 29.700 -0.504 0.000 0.741 199 E HN 0.638 nan 8.360 nan 0.000 0.477 200 K N -1.354 118.822 120.400 -0.375 0.000 2.365 200 K HA 0.050 4.371 4.320 0.002 0.000 0.197 200 K C 0.984 177.119 176.600 -0.777 0.000 1.042 200 K CA 1.127 57.081 56.287 -0.555 0.000 0.987 200 K CB 0.142 32.237 32.500 -0.676 0.000 0.779 200 K HN 0.604 nan 8.250 nan 0.000 0.484 201 H N -1.353 117.535 119.070 -0.303 0.000 3.233 201 H HA 0.180 4.737 4.556 0.002 0.000 0.263 201 H C -0.470 174.735 175.328 -0.206 0.000 1.168 201 H CA -0.549 55.335 56.048 -0.273 0.000 1.159 201 H CB 0.298 29.908 29.762 -0.253 0.000 1.593 201 H HN 0.057 nan 8.280 nan 0.000 0.580 202 N N 0.851 119.513 118.700 -0.064 0.000 2.345 202 N HA -0.057 4.684 4.740 0.002 0.000 0.243 202 N C -0.926 174.546 175.510 -0.063 0.000 1.246 202 N CA 0.440 53.507 53.050 0.028 0.000 0.863 202 N CB 0.585 39.075 38.487 0.004 0.000 1.096 202 N HN 0.174 nan 8.380 nan 0.000 0.446 203 Y N 0.480 120.740 120.300 -0.066 0.000 2.488 203 Y HA 0.152 4.703 4.550 0.001 0.000 0.325 203 Y C 1.381 177.229 175.900 -0.086 0.000 1.204 203 Y CA -0.733 57.302 58.100 -0.110 0.000 1.229 203 Y CB 0.945 39.283 38.460 -0.203 0.000 1.274 203 Y HN 0.491 nan 8.280 nan 0.000 0.493 204 E N 0.380 120.613 120.200 0.054 0.000 2.152 204 E HA -0.032 4.319 4.350 0.002 0.000 0.192 204 E C 0.007 176.623 176.600 0.026 0.000 0.983 204 E CA 0.942 57.357 56.400 0.024 0.000 0.818 204 E CB -0.030 29.672 29.700 0.003 0.000 0.758 204 E HN 0.519 nan 8.360 nan 0.000 0.467 205 S N -2.246 113.450 115.700 -0.007 0.000 2.596 205 S HA 0.644 5.115 4.470 0.002 0.000 0.270 205 S C 0.630 175.089 174.600 -0.236 0.000 1.155 205 S CA -0.302 57.858 58.200 -0.066 0.000 0.827 205 S CB 1.737 64.912 63.200 -0.041 0.000 1.130 205 S HN -0.022 nan 8.310 nan 0.000 0.467 206 A N 1.348 123.987 122.820 -0.302 0.000 1.930 206 A HA 0.293 4.614 4.320 0.002 0.000 0.217 206 A C 2.301 179.597 177.584 -0.480 0.000 1.175 206 A CA 1.874 53.576 52.037 -0.558 0.000 0.627 206 A CB -1.587 17.148 19.000 -0.441 0.000 0.815 206 A HN 1.562 nan 8.150 nan 0.000 0.443 207 A N 0.016 122.690 122.820 -0.243 0.000 1.883 207 A HA -0.228 4.093 4.320 0.002 0.000 0.217 207 A C 1.916 179.340 177.584 -0.266 0.000 1.186 207 A CA 1.828 53.752 52.037 -0.189 0.000 0.624 207 A CB -0.608 18.342 19.000 -0.082 0.000 0.822 207 A HN 0.636 nan 8.150 nan 0.000 0.444 208 E N -0.454 119.597 120.200 -0.249 0.000 2.110 208 E HA -0.069 4.282 4.350 0.002 0.000 0.193 208 E C 2.286 178.568 176.600 -0.531 0.000 0.988 208 E CA 0.866 57.128 56.400 -0.231 0.000 0.804 208 E CB -0.264 29.414 29.700 -0.038 0.000 0.745 208 E HN 0.638 nan 8.360 nan 0.000 0.458 209 A N 1.118 123.418 122.820 -0.866 0.000 1.873 209 A HA -0.152 4.169 4.320 0.002 0.000 0.215 209 A C 2.168 179.090 177.584 -1.104 0.000 1.186 209 A CA 0.970 52.131 52.037 -1.461 0.000 0.616 209 A CB -0.537 17.317 19.000 -1.911 0.000 0.823 209 A HN 0.127 nan 8.150 nan 0.000 0.442 210 I N -0.718 119.316 120.570 -0.893 0.000 2.208 210 I HA -0.296 3.875 4.170 0.002 0.000 0.245 210 I C 2.770 178.689 176.117 -0.331 0.000 1.097 210 I CA 1.840 62.852 61.300 -0.480 0.000 1.363 210 I CB -0.249 37.586 38.000 -0.276 0.000 1.051 210 I HN 0.383 nan 8.210 nan 0.000 0.413 211 Q N 1.162 120.773 119.800 -0.315 0.000 2.124 211 Q HA -0.137 4.203 4.340 0.002 0.000 0.202 211 Q C 2.135 178.003 176.000 -0.221 0.000 0.977 211 Q CA 2.051 57.727 55.803 -0.212 0.000 0.850 211 Q CB -0.311 28.328 28.738 -0.164 0.000 0.901 211 Q HN 0.498 nan 8.270 nan 0.000 0.429 212 A N -0.766 121.853 122.820 -0.334 0.000 1.972 212 A HA -0.102 4.219 4.320 0.002 0.000 0.219 212 A C 2.202 179.635 177.584 -0.251 0.000 1.169 212 A CA 1.527 53.388 52.037 -0.293 0.000 0.635 212 A CB -0.580 18.130 19.000 -0.483 0.000 0.810 212 A HN 0.266 nan 8.150 nan 0.000 0.446 213 V N -0.045 119.707 119.914 -0.271 0.000 2.379 213 V HA -0.211 3.910 4.120 0.002 0.000 0.245 213 V C 2.570 178.603 176.094 -0.102 0.000 1.044 213 V CA 1.955 64.154 62.300 -0.168 0.000 1.036 213 V CB -0.759 30.994 31.823 -0.117 0.000 0.664 213 V HN 0.525 nan 8.190 nan 0.000 0.453 214 R N 0.296 120.732 120.500 -0.106 0.000 2.096 214 R HA -0.130 4.211 4.340 0.002 0.000 0.235 214 R C 1.448 177.714 176.300 -0.057 0.000 1.127 214 R CA 1.494 57.553 56.100 -0.068 0.000 0.968 214 R CB -0.329 29.927 30.300 -0.073 0.000 0.861 214 R HN 0.506 nan 8.270 nan 0.000 0.440 215 D N 0.341 120.696 120.400 -0.075 0.000 2.328 215 D HA 0.017 4.658 4.640 0.002 0.000 0.226 215 D C -0.096 176.175 176.300 -0.048 0.000 1.066 215 D CA 0.138 54.105 54.000 -0.055 0.000 0.861 215 D CB -0.005 40.761 40.800 -0.058 0.000 0.912 215 D HN 0.117 nan 8.370 nan 0.000 0.521 216 N N 0.481 119.148 118.700 -0.054 0.000 2.747 216 N HA -0.202 4.539 4.740 0.002 0.000 0.249 216 N C 0.749 176.200 175.510 -0.098 0.000 1.107 216 N CA 0.604 53.633 53.050 -0.036 0.000 0.707 216 N CB -0.948 37.551 38.487 0.021 0.000 1.054 216 N HN 0.421 nan 8.380 nan 0.000 0.555 217 K N -0.566 119.742 120.400 -0.155 0.000 2.335 217 K HA 0.155 4.476 4.320 0.002 0.000 0.195 217 K C 0.444 176.859 176.600 -0.307 0.000 1.058 217 K CA 0.162 56.349 56.287 -0.168 0.000 0.988 217 K CB 0.573 33.035 32.500 -0.063 0.000 0.880 217 K HN 0.077 nan 8.250 nan 0.000 0.513 218 L N 0.321 121.332 121.223 -0.352 0.000 2.356 218 L HA 0.286 4.627 4.340 0.002 0.000 0.277 218 L C 0.116 176.712 176.870 -0.457 0.000 0.996 218 L CA -0.256 54.347 54.840 -0.395 0.000 0.822 218 L CB 1.322 43.203 42.059 -0.298 0.000 1.256 218 L HN 0.066 nan 8.230 nan 0.000 0.413 219 H N 3.629 122.528 119.070 -0.285 0.000 2.482 219 H HA 0.591 5.148 4.556 0.002 0.000 0.286 219 H C 0.144 175.296 175.328 -0.293 0.000 1.017 219 H CA 0.549 56.343 56.048 -0.423 0.000 1.322 219 H CB 0.360 29.529 29.762 -0.988 0.000 1.426 219 H HN 0.630 nan 8.280 nan 0.000 0.546 220 A N 0.653 123.416 122.820 -0.095 0.000 2.459 220 A HA 0.432 4.753 4.320 0.002 0.000 0.296 220 A C -1.941 175.784 177.584 0.234 0.000 1.039 220 A CA -0.571 51.548 52.037 0.135 0.000 0.698 220 A CB 1.053 20.221 19.000 0.279 0.000 1.261 220 A HN 0.154 nan 8.150 nan 0.000 0.405 221 F N 3.519 123.498 119.950 0.049 0.000 2.427 221 F HA 0.687 5.215 4.527 0.001 0.000 0.348 221 F C -0.764 175.118 175.800 0.136 0.000 1.125 221 F CA -1.523 56.496 58.000 0.032 0.000 0.989 221 F CB 0.919 39.867 39.000 -0.087 0.000 1.165 221 F HN 0.452 nan 8.300 nan 0.000 0.442 222 I N 6.861 127.329 120.570 -0.170 0.000 2.325 222 I HA 0.252 4.423 4.170 0.002 0.000 0.291 222 I C -0.516 175.416 176.117 -0.309 0.000 1.019 222 I CA -0.107 61.122 61.300 -0.118 0.000 1.302 222 I CB 0.716 38.771 38.000 0.091 0.000 1.401 222 I HN 0.643 nan 8.210 nan 0.000 0.485 223 W N 5.000 125.971 121.300 -0.548 0.000 2.799 223 W HA 0.125 4.786 4.660 0.001 0.000 0.416 223 W C -1.331 175.029 176.519 -0.266 0.000 1.108 223 W CA -0.717 56.328 57.345 -0.501 0.000 1.169 223 W CB 1.328 30.266 29.460 -0.869 0.000 1.471 223 W HN 0.416 nan 8.180 nan 0.000 0.586 224 D N 1.157 121.221 120.400 -0.559 0.000 2.525 224 D HA 0.004 4.645 4.640 0.002 0.000 0.235 224 D C 1.500 177.750 176.300 -0.082 0.000 1.137 224 D CA 1.491 55.272 54.000 -0.365 0.000 0.868 224 D CB 1.494 42.041 40.800 -0.421 0.000 1.180 224 D HN 0.353 nan 8.370 nan 0.000 0.465 225 S N 3.092 118.742 115.700 -0.084 0.000 2.368 225 S HA -0.224 4.247 4.470 0.002 0.000 0.225 225 S C 2.057 176.728 174.600 0.119 0.000 1.030 225 S CA 0.763 58.964 58.200 0.002 0.000 0.999 225 S CB -0.530 62.640 63.200 -0.049 0.000 0.844 225 S HN 0.581 nan 8.310 nan 0.000 0.459 226 A N 1.671 124.598 122.820 0.178 0.000 1.877 226 A HA 0.072 4.393 4.320 0.002 0.000 0.216 226 A C 2.456 180.216 177.584 0.293 0.000 1.186 226 A CA 1.656 53.852 52.037 0.265 0.000 0.620 226 A CB -1.227 18.041 19.000 0.447 0.000 0.822 226 A HN 0.450 nan 8.150 nan 0.000 0.443 227 V N 0.320 120.419 119.914 0.308 0.000 2.287 227 V HA -0.282 3.839 4.120 0.002 0.000 0.248 227 V C 2.585 178.939 176.094 0.433 0.000 1.053 227 V CA 2.082 64.621 62.300 0.398 0.000 1.027 227 V CB -0.810 31.281 31.823 0.447 0.000 0.646 227 V HN 0.570 nan 8.190 nan 0.000 0.447 228 L N -0.437 120.990 121.223 0.340 0.000 2.093 228 L HA -0.176 4.165 4.340 0.002 0.000 0.208 228 L C 2.569 179.572 176.870 0.221 0.000 1.085 228 L CA 1.622 56.627 54.840 0.275 0.000 0.755 228 L CB -0.682 41.504 42.059 0.211 0.000 0.904 228 L HN 0.414 nan 8.230 nan 0.000 0.435 229 E N -0.254 120.080 120.200 0.224 0.000 2.106 229 E HA -0.234 4.117 4.350 0.002 0.000 0.192 229 E C 1.994 178.747 176.600 0.254 0.000 0.984 229 E CA 1.124 57.645 56.400 0.203 0.000 0.806 229 E CB -0.161 29.655 29.700 0.194 0.000 0.750 229 E HN 0.372 nan 8.360 nan 0.000 0.458 230 F N 2.636 122.686 119.950 0.166 0.000 2.075 230 F HA -0.191 4.337 4.527 0.002 0.000 0.297 230 F C 2.067 177.945 175.800 0.131 0.000 1.113 230 F CA 1.455 59.567 58.000 0.187 0.000 1.218 230 F CB -0.066 39.045 39.000 0.185 0.000 0.984 230 F HN -0.153 nan 8.300 nan 0.000 0.472 231 E N 0.794 120.941 120.200 -0.088 0.000 2.051 231 E HA -0.192 4.159 4.350 0.002 0.000 0.192 231 E C 2.439 178.956 176.600 -0.139 0.000 0.991 231 E CA 1.331 57.597 56.400 -0.224 0.000 0.799 231 E CB -0.980 28.719 29.700 -0.003 0.000 0.748 231 E HN 0.505 nan 8.360 nan 0.000 0.449 232 A N 1.492 124.305 122.820 -0.011 0.000 1.972 232 A HA -0.157 4.164 4.320 0.002 0.000 0.219 232 A C 2.364 179.948 177.584 -0.001 0.000 1.169 232 A CA 1.966 54.009 52.037 0.010 0.000 0.635 232 A CB -0.521 18.515 19.000 0.060 0.000 0.810 232 A HN 0.326 nan 8.150 nan 0.000 0.446 233 S N -1.882 113.827 115.700 0.014 0.000 2.481 233 S HA 0.046 4.517 4.470 0.002 0.000 0.231 233 S C 1.818 176.404 174.600 -0.024 0.000 0.996 233 S CA 1.470 59.703 58.200 0.055 0.000 0.942 233 S CB -0.295 63.019 63.200 0.191 0.000 0.768 233 S HN 0.868 nan 8.310 nan 0.000 0.520 234 Q N 0.739 120.441 119.800 -0.162 0.000 2.378 234 Q HA 0.388 4.729 4.340 0.002 0.000 0.229 234 Q C 0.703 176.617 176.000 -0.143 0.000 0.882 234 Q CA 0.250 55.921 55.803 -0.219 0.000 0.936 234 Q CB -0.253 28.227 28.738 -0.429 0.000 1.092 234 Q HN 0.736 nan 8.270 nan 0.000 0.535 235 K N 0.424 120.756 120.400 -0.115 0.000 2.449 235 K HA 0.388 4.709 4.320 0.002 0.000 0.257 235 K C 0.262 176.840 176.600 -0.037 0.000 0.989 235 K CA -0.496 55.746 56.287 -0.075 0.000 0.916 235 K CB 1.121 33.572 32.500 -0.083 0.000 1.136 235 K HN 0.323 nan 8.250 nan 0.000 0.439 236 c N 1.343 119.928 118.600 -0.025 0.000 2.403 236 c HA -0.152 4.418 4.570 0.002 0.000 0.279 236 c C 1.884 175.974 174.090 -0.000 0.000 1.269 236 c CA 1.196 57.521 56.329 -0.007 0.000 1.774 236 c CB -0.652 41.856 42.510 -0.004 0.000 1.993 236 c HN 0.861 nan 8.230 nan 0.000 0.496 237 D N 0.241 120.637 120.400 -0.005 0.000 2.363 237 D HA 0.032 4.673 4.640 0.002 0.000 0.226 237 D C 0.467 176.772 176.300 0.008 0.000 1.020 237 D CA 0.552 54.553 54.000 0.002 0.000 0.892 237 D CB -0.166 40.631 40.800 -0.005 0.000 0.900 237 D HN 0.426 nan 8.370 nan 0.000 0.531 238 L N 0.616 121.843 121.223 0.007 0.000 2.346 238 L HA 0.563 4.904 4.340 0.002 0.000 0.274 238 L C -0.325 176.566 176.870 0.035 0.000 1.007 238 L CA -1.254 53.599 54.840 0.021 0.000 0.818 238 L CB 2.395 44.460 42.059 0.010 0.000 1.284 238 L HN -0.118 nan 8.230 nan 0.000 0.424 239 V N -1.478 118.469 119.914 0.054 0.000 3.147 239 V HA 0.740 4.861 4.120 0.002 0.000 0.306 239 V C -0.257 175.886 176.094 0.080 0.000 1.209 239 V CA -0.630 61.707 62.300 0.062 0.000 1.023 239 V CB 1.801 33.658 31.823 0.056 0.000 1.059 239 V HN 0.815 nan 8.190 nan 0.000 0.435 240 T N -0.466 114.137 114.554 0.082 0.000 2.934 240 T HA 0.805 5.156 4.350 0.002 0.000 0.283 240 T C -0.093 174.655 174.700 0.080 0.000 1.005 240 T CA -0.095 62.060 62.100 0.092 0.000 1.041 240 T CB 1.668 70.592 68.868 0.093 0.000 1.042 240 T HN 1.565 nan 8.240 nan 0.000 0.505 241 T N -0.571 114.033 114.554 0.085 0.000 2.889 241 T HA 0.635 4.985 4.350 0.002 0.000 0.315 241 T C -0.072 174.669 174.700 0.068 0.000 1.291 241 T CA 0.798 62.939 62.100 0.068 0.000 1.028 241 T CB 0.770 69.677 68.868 0.064 0.000 1.235 241 T HN 2.127 nan 8.240 nan 0.000 0.491 242 G N 0.809 109.635 108.800 0.043 0.000 2.781 242 G HA2 0.374 4.335 3.960 0.002 0.000 0.683 242 G HA3 0.374 4.335 3.960 0.002 0.000 0.683 242 G C -0.314 174.620 174.900 0.056 0.000 1.390 242 G CA 0.319 45.439 45.100 0.032 0.000 0.850 242 G HN 1.306 nan 8.290 nan 0.000 0.557 243 E N -0.729 119.497 120.200 0.043 0.000 2.366 243 E HA 0.833 5.184 4.350 0.002 0.000 0.266 243 E C 1.341 178.018 176.600 0.128 0.000 1.051 243 E CA 0.347 56.779 56.400 0.054 0.000 0.884 243 E CB 0.533 30.244 29.700 0.019 0.000 1.006 243 E HN 2.444 nan 8.360 nan 0.000 0.417 244 L N 1.492 122.753 121.223 0.063 0.000 2.485 244 L HA 0.666 5.007 4.340 0.002 0.000 0.275 244 L C 0.368 177.268 176.870 0.050 0.000 1.207 244 L CA 0.087 54.926 54.840 -0.000 0.000 0.855 244 L CB -1.110 40.907 42.059 -0.070 0.000 1.114 244 L HN 1.016 nan 8.230 nan 0.000 0.485 245 F N -0.434 119.386 119.950 -0.217 0.000 2.629 245 F HA 0.891 5.419 4.527 0.002 0.000 0.316 245 F C -0.204 175.448 175.800 -0.248 0.000 1.081 245 F CA -1.946 55.863 58.000 -0.319 0.000 0.954 245 F CB 0.954 39.593 39.000 -0.601 0.000 1.337 245 F HN 0.449 nan 8.300 nan 0.000 0.474 246 F N 0.170 120.152 119.950 0.053 0.000 2.891 246 F HA -0.184 4.344 4.527 0.002 0.000 0.272 246 F C 0.380 176.025 175.800 -0.259 0.000 1.004 246 F CA -0.384 57.540 58.000 -0.127 0.000 0.938 246 F CB -1.941 36.924 39.000 -0.224 0.000 0.939 246 F HN 0.606 nan 8.300 nan 0.000 0.833 247 R N -0.283 120.192 120.500 -0.041 0.000 2.615 247 R HA 0.690 5.031 4.340 0.002 0.000 0.270 247 R C 0.862 177.044 176.300 -0.197 0.000 1.081 247 R CA 0.445 56.449 56.100 -0.161 0.000 1.154 247 R CB 1.604 31.809 30.300 -0.157 0.000 1.063 247 R HN 0.387 nan 8.270 nan 0.000 0.519 248 S N -1.419 114.125 115.700 -0.259 0.000 3.178 248 S HA 0.599 5.070 4.470 0.002 0.000 0.300 248 S C -1.460 172.961 174.600 -0.300 0.000 1.242 248 S CA -0.170 57.866 58.200 -0.274 0.000 1.291 248 S CB 0.902 63.909 63.200 -0.321 0.000 1.484 248 S HN 0.771 nan 8.310 nan 0.000 0.468 249 G N 0.125 108.684 108.800 -0.403 0.000 2.682 249 G HA2 0.670 4.631 3.960 0.002 0.000 0.290 249 G HA3 0.670 4.631 3.960 0.002 0.000 0.290 249 G C -2.201 172.319 174.900 -0.635 0.000 1.425 249 G CA -0.471 44.348 45.100 -0.468 0.000 0.807 249 G HN 0.370 nan 8.290 nan 0.000 0.482 250 F N 0.121 119.747 119.950 -0.541 0.000 2.443 250 F HA 0.782 5.310 4.527 0.002 0.000 0.335 250 F C 0.817 176.117 175.800 -0.833 0.000 1.104 250 F CA -0.753 56.812 58.000 -0.725 0.000 1.013 250 F CB 2.258 40.643 39.000 -1.025 0.000 1.136 250 F HN 0.684 nan 8.300 nan 0.000 0.470 251 G N 2.672 111.398 108.800 -0.123 0.000 2.672 251 G HA2 0.609 4.570 3.960 0.002 0.000 0.292 251 G HA3 0.609 4.570 3.960 0.002 0.000 0.292 251 G C -1.453 173.713 174.900 0.443 0.000 1.375 251 G CA -0.817 44.382 45.100 0.165 0.000 0.890 251 G HN 0.320 nan 8.290 nan 0.000 0.476 252 I N 1.138 121.969 120.570 0.436 0.000 2.529 252 I HA 0.349 4.520 4.170 0.002 0.000 0.284 252 I C 1.123 177.320 176.117 0.134 0.000 1.082 252 I CA -0.232 61.233 61.300 0.276 0.000 1.406 252 I CB 0.711 38.828 38.000 0.196 0.000 1.405 252 I HN 0.476 nan 8.210 nan 0.000 0.548 253 G N 6.924 115.726 108.800 0.004 0.000 2.343 253 G HA2 0.697 4.658 3.960 0.002 0.000 0.319 253 G HA3 0.697 4.658 3.960 0.002 0.000 0.319 253 G C -0.598 174.209 174.900 -0.155 0.000 1.126 253 G CA -0.511 44.471 45.100 -0.197 0.000 0.889 253 G HN 0.519 nan 8.290 nan 0.000 0.457 254 M N 0.862 120.354 119.600 -0.179 0.000 2.569 254 M HA 0.426 4.907 4.480 0.002 0.000 0.279 254 M C 0.018 176.247 176.300 -0.117 0.000 1.253 254 M CA -0.820 54.418 55.300 -0.103 0.000 0.867 254 M CB 2.832 35.416 32.600 -0.026 0.000 1.727 254 M HN 0.386 nan 8.290 nan 0.000 0.467 255 R N 0.674 121.131 120.500 -0.072 0.000 2.738 255 R HA 0.158 4.499 4.340 0.002 0.000 0.268 255 R C 0.681 176.953 176.300 -0.048 0.000 1.062 255 R CA -0.047 56.014 56.100 -0.065 0.000 1.158 255 R CB 0.548 30.828 30.300 -0.034 0.000 1.046 255 R HN 0.616 nan 8.270 nan 0.000 0.493 256 K N 1.134 121.506 120.400 -0.047 0.000 2.103 256 K HA -0.179 4.142 4.320 0.002 0.000 0.207 256 K C 1.360 177.947 176.600 -0.021 0.000 1.048 256 K CA 2.044 58.311 56.287 -0.033 0.000 0.930 256 K CB -0.128 32.353 32.500 -0.031 0.000 0.716 256 K HN 0.810 nan 8.250 nan 0.000 0.444 257 D N 1.267 121.655 120.400 -0.020 0.000 2.434 257 D HA 0.060 4.701 4.640 0.002 0.000 0.232 257 D C 0.234 176.519 176.300 -0.024 0.000 1.166 257 D CA -0.076 53.911 54.000 -0.022 0.000 0.830 257 D CB 0.155 40.943 40.800 -0.021 0.000 0.960 257 D HN 0.067 nan 8.370 nan 0.000 0.497 258 S N 0.260 115.954 115.700 -0.010 0.000 2.564 258 S HA 0.327 4.798 4.470 0.002 0.000 0.278 258 S C -1.513 173.055 174.600 -0.054 0.000 1.333 258 S CA -0.811 57.395 58.200 0.009 0.000 1.048 258 S CB 1.528 64.772 63.200 0.073 0.000 0.900 258 S HN 0.148 nan 8.310 nan 0.000 0.505 259 P HA 0.207 nan 4.420 nan 0.000 0.240 259 P C -0.048 176.995 177.300 -0.428 0.000 1.190 259 P CA 0.412 63.285 63.100 -0.379 0.000 0.781 259 P CB 0.086 31.431 31.700 -0.592 0.000 0.931 260 W N -0.332 120.943 121.300 -0.041 0.000 3.278 260 W HA 0.256 4.917 4.660 0.001 0.000 0.308 260 W C 2.307 178.821 176.519 -0.009 0.000 1.253 260 W CA 0.368 57.693 57.345 -0.032 0.000 1.759 260 W CB -1.080 28.324 29.460 -0.094 0.000 1.093 260 W HN -0.186 nan 8.180 nan 0.000 0.648 261 K N 1.224 121.711 120.400 0.146 0.000 1.990 261 K HA -0.312 4.009 4.320 0.002 0.000 0.225 261 K C 1.963 178.627 176.600 0.107 0.000 1.053 261 K CA 3.365 59.716 56.287 0.105 0.000 0.982 261 K CB -1.533 30.999 32.500 0.054 0.000 0.734 261 K HN 0.343 nan 8.250 nan 0.000 0.448 262 Q N 0.898 120.743 119.800 0.075 0.000 2.135 262 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 262 Q C 2.209 178.268 176.000 0.098 0.000 0.981 262 Q CA 2.298 58.146 55.803 0.074 0.000 0.856 262 Q CB -1.077 27.688 28.738 0.045 0.000 0.902 262 Q HN 0.907 nan 8.270 nan 0.000 0.425 263 N N -0.461 118.311 118.700 0.121 0.000 2.188 263 N HA -0.076 4.665 4.740 0.002 0.000 0.184 263 N C 1.823 177.436 175.510 0.171 0.000 1.018 263 N CA 1.122 54.263 53.050 0.152 0.000 0.858 263 N CB 0.013 38.624 38.487 0.206 0.000 0.989 263 N HN 0.346 nan 8.380 nan 0.000 0.426 264 V N 0.342 120.370 119.914 0.189 0.000 2.343 264 V HA -0.198 3.923 4.120 0.002 0.000 0.247 264 V C 2.151 178.337 176.094 0.153 0.000 1.051 264 V CA 1.559 63.962 62.300 0.172 0.000 1.036 264 V CB -0.453 31.468 31.823 0.162 0.000 0.654 264 V HN 0.264 nan 8.190 nan 0.000 0.451 265 S N -0.068 115.719 115.700 0.146 0.000 2.368 265 S HA -0.068 4.403 4.470 0.002 0.000 0.224 265 S C 1.918 176.598 174.600 0.133 0.000 1.029 265 S CA 1.341 59.628 58.200 0.146 0.000 0.988 265 S CB -0.338 62.940 63.200 0.129 0.000 0.838 265 S HN 0.449 nan 8.310 nan 0.000 0.462 266 L N 0.980 122.270 121.223 0.113 0.000 2.079 266 L HA -0.126 4.215 4.340 0.002 0.000 0.210 266 L C 2.698 179.624 176.870 0.093 0.000 1.081 266 L CA 1.274 56.172 54.840 0.096 0.000 0.752 266 L CB -0.551 41.556 42.059 0.081 0.000 0.896 266 L HN 0.342 nan 8.230 nan 0.000 0.433 267 S N 0.086 115.842 115.700 0.093 0.000 2.368 267 S HA -0.105 4.366 4.470 0.002 0.000 0.224 267 S C 1.981 176.624 174.600 0.072 0.000 1.029 267 S CA 0.869 59.108 58.200 0.065 0.000 0.988 267 S CB -0.140 63.096 63.200 0.059 0.000 0.838 267 S HN 0.294 nan 8.310 nan 0.000 0.462 268 I N 1.356 121.995 120.570 0.115 0.000 2.226 268 I HA -0.175 3.996 4.170 0.002 0.000 0.245 268 I C 2.167 178.398 176.117 0.189 0.000 1.100 268 I CA 1.066 62.448 61.300 0.137 0.000 1.374 268 I CB -0.317 37.814 38.000 0.218 0.000 1.057 268 I HN 0.331 nan 8.210 nan 0.000 0.413 269 L N 0.938 122.293 121.223 0.221 0.000 2.046 269 L HA -0.253 4.088 4.340 0.002 0.000 0.208 269 L C 3.144 180.129 176.870 0.192 0.000 1.077 269 L CA 1.845 56.833 54.840 0.247 0.000 0.747 269 L CB -1.040 41.114 42.059 0.159 0.000 0.896 269 L HN 0.235 nan 8.230 nan 0.000 0.432 270 K N -0.271 120.202 120.400 0.122 0.000 2.097 270 K HA -0.141 4.180 4.320 0.002 0.000 0.206 270 K C 2.099 178.752 176.600 0.088 0.000 1.049 270 K CA 1.914 58.252 56.287 0.084 0.000 0.933 270 K CB -1.156 31.369 32.500 0.042 0.000 0.717 270 K HN 0.273 nan 8.250 nan 0.000 0.442 271 S N -0.033 115.713 115.700 0.076 0.000 2.423 271 S HA -0.096 4.375 4.470 0.002 0.000 0.231 271 S C 1.912 176.587 174.600 0.125 0.000 1.014 271 S CA 0.601 58.866 58.200 0.110 0.000 0.965 271 S CB -0.321 62.967 63.200 0.147 0.000 0.785 271 S HN 0.655 nan 8.310 nan 0.000 0.495 272 H N 1.553 120.711 119.070 0.146 0.000 2.307 272 H HA 0.045 4.602 4.556 0.002 0.000 0.303 272 H C 2.139 177.526 175.328 0.099 0.000 1.073 272 H CA 1.340 57.458 56.048 0.117 0.000 1.338 272 H CB -0.244 29.572 29.762 0.091 0.000 1.389 272 H HN 0.539 nan 8.280 nan 0.000 0.503 273 E N 0.634 120.968 120.200 0.223 0.000 2.085 273 E HA -0.163 4.188 4.350 0.002 0.000 0.194 273 E C 1.652 178.320 176.600 0.114 0.000 0.994 273 E CA 1.280 57.766 56.400 0.142 0.000 0.801 273 E CB -0.233 29.533 29.700 0.111 0.000 0.743 273 E HN 0.701 nan 8.360 nan 0.000 0.453 274 N N -0.582 118.185 118.700 0.112 0.000 2.461 274 N HA 0.008 4.748 4.740 0.002 0.000 0.188 274 N C 1.160 176.736 175.510 0.111 0.000 1.134 274 N CA 0.446 53.553 53.050 0.094 0.000 0.878 274 N CB 0.638 39.169 38.487 0.073 0.000 0.972 274 N HN 0.177 nan 8.380 nan 0.000 0.456 275 G N 0.692 109.569 108.800 0.127 0.000 2.176 275 G HA2 -0.357 3.604 3.960 0.002 0.000 0.253 275 G HA3 -0.357 3.604 3.960 0.002 0.000 0.253 275 G C 0.297 175.261 174.900 0.106 0.000 0.979 275 G CA 0.225 45.389 45.100 0.107 0.000 0.641 275 G HN 0.426 nan 8.290 nan 0.000 0.530 276 F N 1.218 121.159 119.950 -0.016 0.000 2.134 276 F HA 0.047 4.574 4.527 0.001 0.000 0.299 276 F C 2.614 178.364 175.800 -0.084 0.000 1.097 276 F CA 2.467 60.433 58.000 -0.055 0.000 1.264 276 F CB -0.112 38.845 39.000 -0.071 0.000 1.001 276 F HN 0.177 nan 8.300 nan 0.000 0.479 277 M N 0.119 119.654 119.600 -0.107 0.000 2.159 277 M HA -0.183 4.298 4.480 0.002 0.000 0.263 277 M C 2.100 178.337 176.300 -0.104 0.000 1.063 277 M CA 1.473 56.658 55.300 -0.190 0.000 1.110 277 M CB -1.434 31.103 32.600 -0.105 0.000 1.374 277 M HN 0.265 nan 8.290 nan 0.000 0.411 278 E N 0.122 120.314 120.200 -0.013 0.000 2.150 278 E HA -0.177 4.174 4.350 0.002 0.000 0.193 278 E C 1.599 178.166 176.600 -0.055 0.000 0.985 278 E CA 0.796 57.212 56.400 0.028 0.000 0.814 278 E CB 0.068 29.804 29.700 0.060 0.000 0.752 278 E HN 0.437 nan 8.360 nan 0.000 0.466 279 D N 0.646 120.954 120.400 -0.154 0.000 2.117 279 D HA -0.150 4.491 4.640 0.002 0.000 0.197 279 D C 2.071 178.204 176.300 -0.278 0.000 0.987 279 D CA 0.823 54.701 54.000 -0.203 0.000 0.829 279 D CB -0.103 40.561 40.800 -0.225 0.000 0.961 279 D HN 0.194 nan 8.370 nan 0.000 0.460 280 L N 0.595 121.542 121.223 -0.459 0.000 2.083 280 L HA -0.204 4.137 4.340 0.002 0.000 0.209 280 L C 2.207 179.056 176.870 -0.035 0.000 1.083 280 L CA 1.114 55.684 54.840 -0.449 0.000 0.752 280 L CB -0.341 41.007 42.059 -1.185 0.000 0.899 280 L HN -0.033 nan 8.230 nan 0.000 0.433 281 D N 0.331 120.794 120.400 0.105 0.000 2.117 281 D HA -0.183 4.458 4.640 0.002 0.000 0.197 281 D C 2.328 178.693 176.300 0.108 0.000 0.987 281 D CA 1.949 56.117 54.000 0.280 0.000 0.829 281 D CB 0.186 41.144 40.800 0.263 0.000 0.961 281 D HN 0.135 nan 8.370 nan 0.000 0.460 282 K N -0.408 119.987 120.400 -0.008 0.000 2.097 282 K HA -0.098 4.223 4.320 0.002 0.000 0.206 282 K C 2.304 178.767 176.600 -0.230 0.000 1.049 282 K CA 1.936 58.173 56.287 -0.084 0.000 0.933 282 K CB -1.470 30.975 32.500 -0.092 0.000 0.717 282 K HN 0.258 nan 8.250 nan 0.000 0.442 283 T N -0.892 113.481 114.554 -0.301 0.000 2.770 283 T HA -0.078 4.273 4.350 0.002 0.000 0.263 283 T C 1.695 175.966 174.700 -0.716 0.000 1.039 283 T CA 1.448 63.192 62.100 -0.593 0.000 1.142 283 T CB -0.235 68.189 68.868 -0.741 0.000 0.868 283 T HN 0.782 nan 8.240 nan 0.000 0.435 284 W N 0.024 121.264 121.300 -0.100 0.000 2.907 284 W HA 0.353 5.015 4.660 0.002 0.000 0.271 284 W C 1.882 178.507 176.519 0.176 0.000 1.253 284 W CA -0.311 57.066 57.345 0.052 0.000 1.501 284 W CB 0.106 29.614 29.460 0.080 0.000 1.047 284 W HN -0.018 nan 8.180 nan 0.000 0.610 285 V N -0.148 119.966 119.914 0.333 0.000 2.840 285 V HA 0.137 4.258 4.120 0.002 0.000 0.234 285 V C 1.084 177.439 176.094 0.435 0.000 1.159 285 V CA 0.300 62.835 62.300 0.392 0.000 1.194 285 V CB -0.357 31.608 31.823 0.237 0.000 0.971 285 V HN -0.226 nan 8.190 nan 0.000 0.494 286 R N 1.279 121.918 120.500 0.231 0.000 2.891 286 R HA 0.264 4.605 4.340 0.002 0.000 0.248 286 R C -1.142 175.230 176.300 0.120 0.000 1.439 286 R CA -0.137 56.075 56.100 0.187 0.000 1.288 286 R CB -0.883 29.487 30.300 0.116 0.000 1.212 286 R HN 0.400 nan 8.270 nan 0.000 0.605 287 Y N 1.178 121.545 120.300 0.111 0.000 2.397 287 Y HA -0.049 4.502 4.550 0.001 0.000 0.335 287 Y C 2.108 178.031 175.900 0.039 0.000 1.213 287 Y CA 0.742 58.882 58.100 0.067 0.000 1.391 287 Y CB 0.443 38.945 38.460 0.070 0.000 1.293 287 Y HN 0.520 nan 8.280 nan 0.000 0.557 288 Q N 2.197 122.082 119.800 0.142 0.000 1.732 288 Q HA 0.058 4.399 4.340 0.002 0.000 0.350 288 Q C 0.973 177.029 176.000 0.093 0.000 0.976 288 Q CA 1.657 57.512 55.803 0.086 0.000 0.895 288 Q CB -1.362 27.405 28.738 0.048 0.000 0.934 288 Q HN 0.789 nan 8.270 nan 0.000 0.413 289 E N 0.013 120.263 120.200 0.083 0.000 2.338 289 E HA 0.473 4.824 4.350 0.002 0.000 0.272 289 E C 0.536 177.168 176.600 0.053 0.000 1.029 289 E CA -0.289 56.146 56.400 0.057 0.000 0.872 289 E CB -0.401 29.323 29.700 0.041 0.000 1.015 289 E HN 1.209 nan 8.360 nan 0.000 0.417 290 c N 0.000 118.617 118.600 0.029 0.000 2.653 290 c HA 0.000 4.571 4.570 0.002 0.000 0.325 290 c CA 0.000 56.329 56.329 0.001 0.000 1.963 290 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 290 c HN 0.000 nan 8.230 nan 0.000 0.568