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 2vfz_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQTK 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.605 176.600 0.009 0.000 0.988 82 K CA 0.000 56.371 56.287 0.139 0.000 0.838 82 K CB 0.000 32.582 32.500 0.137 0.000 1.064 83 L N 1.246 122.367 121.223 -0.171 0.000 2.307 83 L HA 0.498 5.030 4.340 0.319 0.000 0.282 83 L C -0.419 176.404 176.870 -0.078 0.000 1.051 83 L CA 0.102 54.716 54.840 -0.376 0.000 0.804 83 L CB 0.808 42.289 42.059 -0.963 0.000 1.197 83 L HN 0.035 nan 8.230 nan 0.000 0.431 84 K N 3.685 124.085 120.400 -0.001 0.000 2.118 84 K HA 0.228 4.739 4.320 0.319 0.000 0.254 84 K C 0.568 177.250 176.600 0.136 0.000 0.961 84 K CA -0.774 55.554 56.287 0.068 0.000 0.876 84 K CB 1.889 34.411 32.500 0.037 0.000 1.077 84 K HN 0.595 nan 8.250 nan 0.000 0.440 85 L N 2.309 123.585 121.223 0.088 0.000 2.012 85 L HA -0.211 4.320 4.340 0.319 0.000 0.210 85 L C 1.966 178.682 176.870 -0.257 0.000 1.073 85 L CA 2.120 56.913 54.840 -0.079 0.000 0.748 85 L CB -0.510 41.526 42.059 -0.039 0.000 0.891 85 L HN 0.806 nan 8.230 nan 0.000 0.431 86 S N -2.100 113.547 115.700 -0.089 0.000 2.595 86 S HA -0.099 4.563 4.470 0.319 0.000 0.235 86 S C 1.423 175.992 174.600 -0.051 0.000 0.974 86 S CA 0.804 58.958 58.200 -0.077 0.000 0.942 86 S CB -0.648 62.535 63.200 -0.027 0.000 0.766 86 S HN 0.493 nan 8.310 nan 0.000 0.536 87 D N 0.982 121.378 120.400 -0.006 0.000 2.249 87 D HA 0.045 4.876 4.640 0.319 0.000 0.205 87 D C 1.516 177.926 176.300 0.183 0.000 0.962 87 D CA 0.951 55.003 54.000 0.088 0.000 0.860 87 D CB -0.040 40.832 40.800 0.121 0.000 0.955 87 D HN 0.848 nan 8.370 nan 0.000 0.505 88 W N -1.574 119.773 121.300 0.079 0.000 2.413 88 W HA 0.306 5.158 4.660 0.319 0.000 0.288 88 W C -0.548 176.121 176.519 0.251 0.000 0.958 88 W CA -0.463 56.963 57.345 0.134 0.000 1.333 88 W CB -0.174 29.357 29.460 0.117 0.000 1.002 88 W HN -0.273 nan 8.180 nan 0.000 0.562 89 F N 4.332 123.755 119.950 -0.878 0.000 2.411 89 F HA 0.484 5.207 4.527 0.325 0.000 0.352 89 F C -0.643 174.953 175.800 -0.340 0.000 1.123 89 F CA -1.583 55.944 58.000 -0.789 0.000 1.044 89 F CB 1.083 39.254 39.000 -1.381 0.000 1.135 89 F HN -0.195 nan 8.300 nan 0.000 0.461 90 N N 8.085 126.403 118.700 -0.637 0.000 2.746 90 N HA 0.374 5.306 4.740 0.319 0.000 0.250 90 N C -2.138 172.978 175.510 -0.657 0.000 1.146 90 N CA -2.359 50.407 53.050 -0.472 0.000 0.828 90 N CB 1.379 39.748 38.487 -0.198 0.000 1.158 90 N HN 0.229 nan 8.380 nan 0.000 0.519 91 P HA -0.112 nan 4.420 nan 0.000 0.221 91 P C 0.902 177.903 177.300 -0.498 0.000 1.145 91 P CA 0.907 63.555 63.100 -0.753 0.000 0.795 91 P CB 0.006 31.322 31.700 -0.640 0.000 0.775 92 F N 0.559 120.339 119.950 -0.283 0.000 2.494 92 F HA -0.049 4.670 4.527 0.321 0.000 0.298 92 F C 2.258 177.951 175.800 -0.177 0.000 1.106 92 F CA 0.945 58.829 58.000 -0.192 0.000 1.452 92 F CB -0.558 38.349 39.000 -0.155 0.000 1.085 92 F HN -0.162 nan 8.300 nan 0.000 0.569 93 K N 0.029 120.377 120.400 -0.086 0.000 2.217 93 K HA 0.034 4.546 4.320 0.319 0.000 0.202 93 K C 0.481 177.008 176.600 -0.122 0.000 1.051 93 K CA 0.730 56.962 56.287 -0.092 0.000 0.952 93 K CB 0.079 32.512 32.500 -0.111 0.000 0.736 93 K HN 0.064 nan 8.250 nan 0.000 0.453 94 R N 0.786 121.175 120.500 -0.185 0.000 2.564 94 R HA 0.168 4.699 4.340 0.319 0.000 0.282 94 R C -2.090 174.031 176.300 -0.298 0.000 1.573 94 R CA -1.591 54.368 56.100 -0.235 0.000 1.588 94 R CB 0.844 30.988 30.300 -0.260 0.000 1.154 94 R HN -0.002 nan 8.270 nan 0.000 0.606 95 P HA -0.090 nan 4.420 nan 0.000 0.225 95 P C 0.090 177.263 177.300 -0.212 0.000 1.156 95 P CA 0.874 63.839 63.100 -0.225 0.000 0.787 95 P CB 0.567 32.184 31.700 -0.138 0.000 0.802 96 E N 0.089 120.155 120.200 -0.222 0.000 2.482 96 E HA 0.043 4.585 4.350 0.319 0.000 0.196 96 E C 1.107 177.554 176.600 -0.256 0.000 1.047 96 E CA 0.136 56.416 56.400 -0.200 0.000 0.869 96 E CB -0.861 28.737 29.700 -0.171 0.000 0.836 96 E HN 0.233 nan 8.360 nan 0.000 0.520 97 V N -3.305 116.369 119.914 -0.400 0.000 3.141 97 V HA 0.487 4.798 4.120 0.319 0.000 0.312 97 V C 0.100 176.001 176.094 -0.320 0.000 1.157 97 V CA -1.620 60.393 62.300 -0.479 0.000 1.041 97 V CB 1.843 32.921 31.823 -1.241 0.000 1.071 97 V HN -0.191 nan 8.190 nan 0.000 0.441 98 V N 2.018 121.890 119.914 -0.070 0.000 2.439 98 V HA 0.242 4.553 4.120 0.319 0.000 0.271 98 V C 1.460 177.671 176.094 0.196 0.000 1.040 98 V CA 0.958 63.322 62.300 0.106 0.000 1.002 98 V CB 0.365 32.360 31.823 0.285 0.000 1.000 98 V HN 1.186 nan 8.190 nan 0.000 0.477 99 T N 1.604 116.219 114.554 0.103 0.000 3.001 99 T HA 0.386 4.928 4.350 0.319 0.000 0.251 99 T C 0.361 175.211 174.700 0.251 0.000 1.040 99 T CA -0.062 62.189 62.100 0.252 0.000 0.985 99 T CB 0.400 69.314 68.868 0.076 0.000 1.011 99 T HN 0.340 nan 8.240 nan 0.000 0.509 100 M N 2.701 122.363 119.600 0.105 0.000 2.378 100 M HA 0.385 5.056 4.480 0.319 0.000 0.289 100 M C -0.463 175.804 176.300 -0.054 0.000 1.136 100 M CA -0.527 54.781 55.300 0.014 0.000 0.917 100 M CB 2.262 34.872 32.600 0.016 0.000 1.669 100 M HN 0.270 nan 8.290 nan 0.000 0.461 101 T N -1.183 113.224 114.554 -0.245 0.000 2.874 101 T HA 0.366 4.908 4.350 0.319 0.000 0.281 101 T C 1.048 175.548 174.700 -0.332 0.000 0.994 101 T CA -0.599 61.246 62.100 -0.425 0.000 1.015 101 T CB 0.966 69.014 68.868 -1.366 0.000 1.028 101 T HN 0.825 nan 8.240 nan 0.000 0.523 102 K N -0.312 119.994 120.400 -0.157 0.000 2.360 102 K HA -0.054 4.458 4.320 0.319 0.000 0.201 102 K C 0.995 177.689 176.600 0.156 0.000 1.046 102 K CA 0.914 57.238 56.287 0.062 0.000 0.945 102 K CB -0.435 32.176 32.500 0.186 0.000 0.750 102 K HN 0.882 nan 8.250 nan 0.000 0.464 103 W N 1.174 122.551 121.300 0.128 0.000 3.015 103 W HA 0.449 5.293 4.660 0.306 0.000 0.429 103 W C -0.663 175.914 176.519 0.097 0.000 0.976 103 W CA -0.967 56.440 57.345 0.104 0.000 2.086 103 W CB 0.539 30.062 29.460 0.105 0.000 1.125 103 W HN -0.110 nan 8.180 nan 0.000 0.721 104 K N -0.973 119.382 120.400 -0.074 0.000 3.500 104 K HA -0.235 4.277 4.320 0.319 0.000 0.313 104 K C 0.328 176.864 176.600 -0.106 0.000 1.338 104 K CA 1.284 57.544 56.287 -0.045 0.000 0.963 104 K CB -2.256 30.287 32.500 0.071 0.000 1.267 104 K HN 0.493 nan 8.250 nan 0.000 0.448 105 A N 2.442 125.060 122.820 -0.337 0.000 2.328 105 A HA 0.492 5.003 4.320 0.319 0.000 0.284 105 A C -1.919 175.529 177.584 -0.226 0.000 1.160 105 A CA -1.114 50.799 52.037 -0.207 0.000 0.818 105 A CB 0.344 19.264 19.000 -0.134 0.000 1.087 105 A HN -0.021 nan 8.150 nan 0.000 0.504 106 P HA 0.269 nan 4.420 nan 0.000 0.279 106 P C -0.786 176.367 177.300 -0.246 0.000 1.239 106 P CA -0.093 62.808 63.100 -0.331 0.000 0.789 106 P CB 1.278 32.577 31.700 -0.668 0.000 0.933 107 V N 4.059 123.909 119.914 -0.106 0.000 2.304 107 V HA 0.102 4.414 4.120 0.319 0.000 0.278 107 V C 0.468 176.663 176.094 0.168 0.000 1.018 107 V CA -0.831 61.465 62.300 -0.008 0.000 0.814 107 V CB 1.534 33.438 31.823 0.136 0.000 1.021 107 V HN 0.267 nan 8.190 nan 0.000 0.440 108 V N 4.913 124.822 119.914 -0.008 0.000 2.421 108 V HA 0.185 4.496 4.120 0.319 0.000 0.271 108 V C -0.273 175.934 176.094 0.189 0.000 1.031 108 V CA -0.057 62.367 62.300 0.207 0.000 1.032 108 V CB -0.290 31.553 31.823 0.033 0.000 1.009 108 V HN 0.816 nan 8.190 nan 0.000 0.477 109 W N 2.060 123.579 121.300 0.364 0.000 2.647 109 W HA 0.571 5.440 4.660 0.348 0.000 0.353 109 W C 0.329 177.037 176.519 0.314 0.000 1.080 109 W CA -1.022 56.481 57.345 0.263 0.000 1.208 109 W CB 0.791 30.323 29.460 0.121 0.000 1.396 109 W HN 0.441 nan 8.180 nan 0.000 0.573 110 E N 0.619 121.085 120.200 0.443 0.000 2.465 110 E HA 0.327 4.869 4.350 0.319 0.000 0.260 110 E C 1.067 177.738 176.600 0.118 0.000 0.980 110 E CA 1.717 58.283 56.400 0.276 0.000 0.927 110 E CB 0.293 30.066 29.700 0.122 0.000 0.934 110 E HN 0.677 nan 8.360 nan 0.000 0.459 111 G N 3.005 111.738 108.800 -0.112 0.000 2.175 111 G HA2 -0.311 3.841 3.960 0.319 0.000 0.244 111 G HA3 -0.311 3.841 3.960 0.319 0.000 0.244 111 G C 0.839 175.650 174.900 -0.148 0.000 0.982 111 G CA 0.891 45.893 45.100 -0.163 0.000 0.641 111 G HN 0.878 nan 8.290 nan 0.000 0.527 112 T N -2.151 112.377 114.554 -0.043 0.000 3.023 112 T HA 0.513 5.055 4.350 0.319 0.000 0.253 112 T C 0.745 175.523 174.700 0.131 0.000 1.038 112 T CA 0.803 62.882 62.100 -0.035 0.000 0.962 112 T CB 0.059 68.932 68.868 0.009 0.000 1.018 112 T HN 1.261 nan 8.240 nan 0.000 0.521 113 Y N 0.092 120.579 120.300 0.312 0.000 2.528 113 Y HA 0.762 5.510 4.550 0.330 0.000 0.335 113 Y C -0.456 175.637 175.900 0.322 0.000 1.093 113 Y CA -2.296 56.086 58.100 0.469 0.000 1.134 113 Y CB 0.915 39.715 38.460 0.567 0.000 1.253 113 Y HN -0.120 nan 8.280 nan 0.000 0.478 114 N N 2.701 121.734 118.700 0.556 0.000 2.706 114 N HA 0.171 5.103 4.740 0.319 0.000 0.240 114 N C 0.449 176.212 175.510 0.423 0.000 1.039 114 N CA -0.338 52.928 53.050 0.359 0.000 0.888 114 N CB 0.777 39.429 38.487 0.274 0.000 1.128 114 N HN 0.991 nan 8.380 nan 0.000 0.512 115 R N 2.488 123.269 120.500 0.469 0.000 2.148 115 R HA -0.040 4.491 4.340 0.319 0.000 0.227 115 R C 1.594 178.035 176.300 0.235 0.000 1.103 115 R CA 1.522 57.826 56.100 0.341 0.000 0.983 115 R CB 0.140 30.650 30.300 0.350 0.000 0.874 115 R HN 0.552 nan 8.270 nan 0.000 0.451 116 A N 0.239 123.182 122.820 0.206 0.000 1.877 116 A HA -0.124 4.387 4.320 0.319 0.000 0.216 116 A C 2.198 179.876 177.584 0.156 0.000 1.186 116 A CA 1.676 53.806 52.037 0.156 0.000 0.620 116 A CB -0.601 18.473 19.000 0.123 0.000 0.822 116 A HN 0.201 nan 8.150 nan 0.000 0.443 117 V N 0.268 120.282 119.914 0.166 0.000 2.261 117 V HA -0.267 4.044 4.120 0.319 0.000 0.246 117 V C 2.595 178.778 176.094 0.148 0.000 1.047 117 V CA 2.003 64.394 62.300 0.152 0.000 1.015 117 V CB -0.928 30.995 31.823 0.167 0.000 0.642 117 V HN 0.570 nan 8.190 nan 0.000 0.446 118 L N -0.163 121.146 121.223 0.144 0.000 2.013 118 L HA -0.234 4.297 4.340 0.319 0.000 0.212 118 L C 2.433 179.453 176.870 0.249 0.000 1.073 118 L CA 1.770 56.671 54.840 0.101 0.000 0.753 118 L CB -0.892 41.202 42.059 0.059 0.000 0.890 118 L HN 0.342 nan 8.230 nan 0.000 0.432 119 D N -0.303 120.261 120.400 0.272 0.000 2.149 119 D HA -0.208 4.624 4.640 0.319 0.000 0.198 119 D C 1.895 178.379 176.300 0.307 0.000 0.990 119 D CA 1.325 55.554 54.000 0.383 0.000 0.839 119 D CB -0.220 40.753 40.800 0.288 0.000 0.948 119 D HN 0.432 nan 8.370 nan 0.000 0.460 120 N N -0.982 117.838 118.700 0.201 0.000 2.109 120 N HA -0.202 4.730 4.740 0.319 0.000 0.188 120 N C 2.047 177.639 175.510 0.137 0.000 1.034 120 N CA 0.395 53.532 53.050 0.145 0.000 0.846 120 N CB -0.112 38.446 38.487 0.119 0.000 1.010 120 N HN 0.060 nan 8.380 nan 0.000 0.425 121 Y N 0.649 120.940 120.300 -0.015 0.000 2.114 121 Y HA -0.275 4.464 4.550 0.316 0.000 0.282 121 Y C 1.609 177.438 175.900 -0.119 0.000 1.165 121 Y CA 1.814 59.840 58.100 -0.123 0.000 1.148 121 Y CB -0.641 37.647 38.460 -0.287 0.000 0.972 121 Y HN 0.212 nan 8.280 nan 0.000 0.504 122 Y N -0.657 119.638 120.300 -0.009 0.000 2.263 122 Y HA -0.100 4.647 4.550 0.327 0.000 0.292 122 Y C 2.646 178.543 175.900 -0.006 0.000 1.130 122 Y CA 0.643 58.676 58.100 -0.111 0.000 1.179 122 Y CB -0.553 37.829 38.460 -0.131 0.000 0.998 122 Y HN 0.244 nan 8.280 nan 0.000 0.532 123 A N 0.611 123.609 122.820 0.296 0.000 1.908 123 A HA -0.222 4.290 4.320 0.319 0.000 0.218 123 A C 2.089 179.717 177.584 0.073 0.000 1.181 123 A CA 1.708 53.873 52.037 0.212 0.000 0.627 123 A CB -0.484 18.596 19.000 0.133 0.000 0.818 123 A HN 0.356 nan 8.150 nan 0.000 0.445 124 K N -0.465 119.939 120.400 0.006 0.000 2.211 124 K HA -0.165 4.346 4.320 0.319 0.000 0.204 124 K C 1.936 178.498 176.600 -0.064 0.000 1.047 124 K CA 1.505 57.768 56.287 -0.040 0.000 0.935 124 K CB -0.141 32.315 32.500 -0.073 0.000 0.728 124 K HN 0.663 nan 8.250 nan 0.000 0.452 125 Q N 0.300 120.048 119.800 -0.087 0.000 2.424 125 Q HA 0.039 4.571 4.340 0.319 0.000 0.204 125 Q C -0.401 175.607 176.000 0.014 0.000 0.933 125 Q CA 0.097 55.862 55.803 -0.062 0.000 0.929 125 Q CB 0.301 28.983 28.738 -0.093 0.000 1.037 125 Q HN 0.120 nan 8.270 nan 0.000 0.511 126 K N 1.453 121.883 120.400 0.050 0.000 3.393 126 K HA -0.167 4.345 4.320 0.319 0.000 0.272 126 K C -0.159 176.485 176.600 0.074 0.000 1.004 126 K CA 0.224 56.550 56.287 0.065 0.000 0.764 126 K CB -2.033 30.487 32.500 0.034 0.000 1.373 126 K HN 0.439 nan 8.250 nan 0.000 0.458 127 I N -2.685 117.949 120.570 0.107 0.000 2.764 127 I HA 0.373 4.735 4.170 0.319 0.000 0.294 127 I C 0.217 176.380 176.117 0.077 0.000 1.045 127 I CA -0.291 61.067 61.300 0.096 0.000 1.340 127 I CB 1.493 39.578 38.000 0.141 0.000 1.436 127 I HN -0.048 nan 8.210 nan 0.000 0.567 128 T N 4.118 118.712 114.554 0.068 0.000 2.824 128 T HA 0.542 5.084 4.350 0.319 0.000 0.282 128 T C -0.426 174.323 174.700 0.083 0.000 0.993 128 T CA -0.451 61.683 62.100 0.057 0.000 0.967 128 T CB 1.861 70.759 68.868 0.050 0.000 0.960 128 T HN 0.446 nan 8.240 nan 0.000 0.441 129 V N 2.330 122.285 119.914 0.068 0.000 2.459 129 V HA 0.799 5.110 4.120 0.319 0.000 0.295 129 V C 0.727 176.946 176.094 0.209 0.000 1.029 129 V CA -0.703 61.684 62.300 0.145 0.000 0.874 129 V CB 1.720 33.574 31.823 0.052 0.000 0.985 129 V HN 1.028 nan 8.190 nan 0.000 0.438 130 G N 2.882 111.856 108.800 0.290 0.000 2.441 130 G HA2 0.703 4.855 3.960 0.319 0.000 0.334 130 G HA3 0.703 4.855 3.960 0.319 0.000 0.334 130 G C -1.531 173.597 174.900 0.380 0.000 1.161 130 G CA -0.559 44.732 45.100 0.318 0.000 0.935 130 G HN 0.666 nan 8.290 nan 0.000 0.488 131 L N 1.136 122.540 121.223 0.301 0.000 2.541 131 L HA 0.528 5.059 4.340 0.319 0.000 0.266 131 L C 0.296 177.361 176.870 0.325 0.000 0.966 131 L CA -0.434 54.555 54.840 0.248 0.000 0.871 131 L CB 1.681 43.747 42.059 0.013 0.000 1.232 131 L HN 0.733 nan 8.230 nan 0.000 0.408 132 T N 1.584 116.297 114.554 0.265 0.000 2.909 132 T HA 0.757 5.299 4.350 0.319 0.000 0.286 132 T C -0.434 174.323 174.700 0.094 0.000 1.002 132 T CA -0.690 61.534 62.100 0.207 0.000 1.074 132 T CB 1.810 70.754 68.868 0.126 0.000 0.984 132 T HN 0.766 nan 8.240 nan 0.000 0.495 133 V N 2.688 122.597 119.914 -0.008 0.000 2.852 133 V HA 0.583 4.895 4.120 0.319 0.000 0.300 133 V C -2.042 173.955 176.094 -0.162 0.000 1.205 133 V CA -1.084 61.148 62.300 -0.113 0.000 0.940 133 V CB 1.596 33.182 31.823 -0.394 0.000 1.047 133 V HN 0.898 nan 8.190 nan 0.000 0.429 134 F N 4.945 124.804 119.950 -0.151 0.000 2.436 134 F HA 0.861 5.572 4.527 0.306 0.000 0.340 134 F C 0.572 176.331 175.800 -0.067 0.000 1.113 134 F CA -0.123 57.825 58.000 -0.086 0.000 1.022 134 F CB 2.187 41.142 39.000 -0.074 0.000 1.128 134 F HN 0.699 nan 8.300 nan 0.000 0.466 135 A N 3.602 126.486 122.820 0.106 0.000 2.522 135 A HA 0.735 5.247 4.320 0.319 0.000 0.285 135 A C -1.601 176.046 177.584 0.104 0.000 1.198 135 A CA -0.543 51.565 52.037 0.119 0.000 0.742 135 A CB 0.563 19.604 19.000 0.067 0.000 1.176 135 A HN 0.504 nan 8.150 nan 0.000 0.444 136 V N 2.209 122.182 119.914 0.098 0.000 2.604 136 V HA 0.847 5.159 4.120 0.319 0.000 0.305 136 V C 0.984 177.106 176.094 0.046 0.000 1.043 136 V CA 0.650 62.984 62.300 0.056 0.000 0.888 136 V CB 0.962 32.807 31.823 0.037 0.000 0.995 136 V HN 2.175 nan 8.190 nan 0.000 0.429 137 G N 5.423 114.248 108.800 0.042 0.000 2.512 137 G HA2 -0.263 3.888 3.960 0.319 0.000 0.254 137 G HA3 -0.263 3.888 3.960 0.319 0.000 0.254 137 G C 0.415 175.335 174.900 0.034 0.000 1.199 137 G CA 0.667 45.790 45.100 0.039 0.000 0.941 137 G HN 1.219 nan 8.290 nan 0.000 0.569 138 R N -0.063 120.445 120.500 0.013 0.000 2.339 138 R HA 0.276 4.807 4.340 0.319 0.000 0.199 138 R C 1.968 178.148 176.300 -0.200 0.000 1.018 138 R CA 1.938 57.915 56.100 -0.204 0.000 1.036 138 R CB -0.825 29.229 30.300 -0.410 0.000 0.899 138 R HN 0.653 nan 8.270 nan 0.000 0.473 139 Y N 0.417 120.649 120.300 -0.114 0.000 2.574 139 Y HA 0.041 4.778 4.550 0.312 0.000 0.294 139 Y C 1.639 177.552 175.900 0.021 0.000 1.142 139 Y CA 0.486 58.615 58.100 0.048 0.000 1.314 139 Y CB 0.013 38.585 38.460 0.187 0.000 0.991 139 Y HN 0.035 nan 8.280 nan 0.000 0.555 140 I N -0.496 120.124 120.570 0.085 0.000 2.206 140 I HA -0.194 4.168 4.170 0.319 0.000 0.239 140 I C 1.768 177.873 176.117 -0.019 0.000 1.078 140 I CA 1.125 62.447 61.300 0.035 0.000 1.367 140 I CB -0.237 37.771 38.000 0.014 0.000 1.078 140 I HN 0.070 nan 8.210 nan 0.000 0.413 141 E N 0.146 120.299 120.200 -0.079 0.000 2.150 141 E HA -0.175 4.367 4.350 0.319 0.000 0.193 141 E C 2.020 178.602 176.600 -0.029 0.000 0.985 141 E CA 1.186 57.550 56.400 -0.061 0.000 0.814 141 E CB -0.353 29.299 29.700 -0.079 0.000 0.752 141 E HN 0.569 nan 8.360 nan 0.000 0.466 142 H N -2.180 116.697 119.070 -0.323 0.000 2.436 142 H HA 0.018 4.765 4.556 0.317 0.000 0.294 142 H C 0.850 175.775 175.328 -0.672 0.000 1.048 142 H CA 1.099 56.760 56.048 -0.645 0.000 1.353 142 H CB 0.326 29.397 29.762 -1.152 0.000 1.414 142 H HN 0.248 nan 8.280 nan 0.000 0.536 143 Y N -2.141 118.203 120.300 0.072 0.000 2.550 143 Y HA 0.006 4.754 4.550 0.330 0.000 0.275 143 Y C 1.838 177.782 175.900 0.073 0.000 1.148 143 Y CA -0.446 57.682 58.100 0.047 0.000 1.200 143 Y CB 0.105 38.564 38.460 -0.002 0.000 1.299 143 Y HN -0.057 nan 8.280 nan 0.000 0.509 144 L N 1.724 123.057 121.223 0.183 0.000 1.997 144 L HA -0.281 4.250 4.340 0.319 0.000 0.216 144 L C 2.311 179.246 176.870 0.108 0.000 1.074 144 L CA 2.305 57.212 54.840 0.111 0.000 0.763 144 L CB -0.581 41.500 42.059 0.035 0.000 0.890 144 L HN 0.368 nan 8.230 nan 0.000 0.434 145 E N -0.817 119.418 120.200 0.058 0.000 2.038 145 E HA -0.325 4.216 4.350 0.319 0.000 0.195 145 E C 2.142 178.769 176.600 0.045 0.000 1.000 145 E CA 1.596 58.007 56.400 0.019 0.000 0.803 145 E CB -0.216 29.485 29.700 0.003 0.000 0.750 145 E HN 0.661 nan 8.360 nan 0.000 0.448 146 E N -0.567 119.691 120.200 0.098 0.000 2.153 146 E HA -0.210 4.332 4.350 0.319 0.000 0.194 146 E C 1.804 178.485 176.600 0.135 0.000 0.988 146 E CA 1.107 57.573 56.400 0.111 0.000 0.811 146 E CB -0.302 29.483 29.700 0.142 0.000 0.746 146 E HN 0.367 nan 8.360 nan 0.000 0.466 147 F N 0.949 120.921 119.950 0.037 0.000 2.060 147 F HA -0.123 4.576 4.527 0.286 0.000 0.295 147 F C 1.788 177.560 175.800 -0.048 0.000 1.120 147 F CA 1.575 59.595 58.000 0.033 0.000 1.205 147 F CB -0.249 38.749 39.000 -0.003 0.000 0.986 147 F HN -0.002 nan 8.300 nan 0.000 0.470 148 L N -0.404 120.793 121.223 -0.043 0.000 2.017 148 L HA -0.240 4.291 4.340 0.319 0.000 0.208 148 L C 2.364 179.019 176.870 -0.358 0.000 1.073 148 L CA 1.875 56.492 54.840 -0.371 0.000 0.745 148 L CB -1.416 40.460 42.059 -0.305 0.000 0.894 148 L HN 0.176 nan 8.230 nan 0.000 0.432 149 T N -0.531 113.916 114.554 -0.178 0.000 2.720 149 T HA -0.177 4.364 4.350 0.319 0.000 0.268 149 T C 2.104 176.729 174.700 -0.126 0.000 1.037 149 T CA 1.786 63.812 62.100 -0.124 0.000 1.144 149 T CB -0.228 68.608 68.868 -0.054 0.000 0.864 149 T HN 0.559 nan 8.240 nan 0.000 0.444 150 S N 1.296 116.944 115.700 -0.087 0.000 2.436 150 S HA 0.217 4.878 4.470 0.319 0.000 0.228 150 S C 2.342 176.813 174.600 -0.215 0.000 1.014 150 S CA 0.640 58.845 58.200 0.007 0.000 0.950 150 S CB -0.338 62.996 63.200 0.224 0.000 0.784 150 S HN 0.470 nan 8.310 nan 0.000 0.504 151 A N 2.798 125.307 122.820 -0.518 0.000 1.897 151 A HA -0.021 4.490 4.320 0.319 0.000 0.215 151 A C 2.081 179.468 177.584 -0.329 0.000 1.181 151 A CA 1.548 53.014 52.037 -0.951 0.000 0.620 151 A CB -1.249 17.124 19.000 -1.046 0.000 0.821 151 A HN 0.633 nan 8.150 nan 0.000 0.443 152 N N -0.050 118.539 118.700 -0.186 0.000 2.205 152 N HA -0.202 4.730 4.740 0.319 0.000 0.186 152 N C 1.597 177.071 175.510 -0.061 0.000 1.015 152 N CA 2.064 55.150 53.050 0.059 0.000 0.862 152 N CB -0.252 38.242 38.487 0.012 0.000 0.986 152 N HN 0.567 nan 8.380 nan 0.000 0.429 153 K N -1.698 118.580 120.400 -0.204 0.000 2.186 153 K HA -0.029 4.483 4.320 0.319 0.000 0.202 153 K C 0.903 177.212 176.600 -0.485 0.000 1.052 153 K CA 0.881 56.956 56.287 -0.354 0.000 0.965 153 K CB 0.073 32.290 32.500 -0.470 0.000 0.746 153 K HN 0.365 nan 8.250 nan 0.000 0.457 154 H N -1.843 117.147 119.070 -0.134 0.000 3.058 154 H HA 0.058 4.805 4.556 0.317 0.000 0.258 154 H C -0.600 174.687 175.328 -0.069 0.000 1.015 154 H CA -0.322 55.680 56.048 -0.077 0.000 1.210 154 H CB 0.276 30.044 29.762 0.011 0.000 1.481 154 H HN 0.028 nan 8.280 nan 0.000 0.492 155 F N 3.944 123.702 119.950 -0.320 0.000 2.462 155 F HA 0.157 4.867 4.527 0.305 0.000 0.360 155 F C 0.689 176.464 175.800 -0.042 0.000 1.134 155 F CA -0.552 57.300 58.000 -0.247 0.000 1.148 155 F CB 0.148 38.896 39.000 -0.420 0.000 1.147 155 F HN 0.017 nan 8.300 nan 0.000 0.550 156 M N 4.813 124.168 119.600 -0.408 0.000 2.302 156 M HA -0.193 4.479 4.480 0.319 0.000 0.200 156 M C -0.391 175.871 176.300 -0.063 0.000 0.366 156 M CA 0.266 55.367 55.300 -0.333 0.000 0.440 156 M CB -2.867 29.337 32.600 -0.660 0.000 1.475 156 M HN 0.140 nan 8.290 nan 0.000 0.905 157 V N 0.511 120.421 119.914 -0.007 0.000 2.720 157 V HA 0.299 4.610 4.120 0.319 0.000 0.307 157 V C 1.750 177.830 176.094 -0.023 0.000 1.071 157 V CA 1.846 64.145 62.300 -0.001 0.000 1.199 157 V CB 0.809 32.640 31.823 0.012 0.000 0.900 157 V HN 1.029 nan 8.190 nan 0.000 0.494 158 G N 3.356 112.095 108.800 -0.102 0.000 2.175 158 G HA2 -0.176 3.976 3.960 0.319 0.000 0.244 158 G HA3 -0.176 3.976 3.960 0.319 0.000 0.244 158 G C 0.023 174.628 174.900 -0.493 0.000 0.982 158 G CA 0.062 45.007 45.100 -0.258 0.000 0.641 158 G HN 0.801 nan 8.290 nan 0.000 0.527 159 H N -0.112 118.921 119.070 -0.062 0.000 2.717 159 H HA 0.388 5.137 4.556 0.322 0.000 0.366 159 H C -2.705 172.573 175.328 -0.083 0.000 1.132 159 H CA -1.808 54.199 56.048 -0.069 0.000 1.180 159 H CB 2.136 31.838 29.762 -0.100 0.000 1.678 159 H HN -0.001 nan 8.280 nan 0.000 0.537 160 P HA 0.002 nan 4.420 nan 0.000 0.265 160 P C -0.575 176.701 177.300 -0.040 0.000 1.193 160 P CA 0.187 63.282 63.100 -0.009 0.000 0.765 160 P CB 0.654 32.358 31.700 0.006 0.000 0.823 161 V N 5.166 125.010 119.914 -0.117 0.000 2.876 161 V HA 0.490 4.801 4.120 0.319 0.000 0.312 161 V C -0.065 175.809 176.094 -0.366 0.000 1.085 161 V CA -0.532 61.645 62.300 -0.204 0.000 0.945 161 V CB 2.289 33.962 31.823 -0.251 0.000 1.017 161 V HN 0.344 nan 8.190 nan 0.000 0.428 162 I N 3.452 123.783 120.570 -0.400 0.000 2.478 162 I HA 0.470 4.831 4.170 0.319 0.000 0.287 162 I C -1.252 174.494 176.117 -0.617 0.000 1.042 162 I CA -0.203 60.804 61.300 -0.488 0.000 1.067 162 I CB 1.867 39.638 38.000 -0.382 0.000 1.233 162 I HN 0.439 nan 8.210 nan 0.000 0.431 163 F N 5.265 125.077 119.950 -0.230 0.000 2.410 163 F HA 0.398 5.109 4.527 0.306 0.000 0.349 163 F C -0.434 175.217 175.800 -0.248 0.000 1.117 163 F CA -0.668 57.231 58.000 -0.169 0.000 1.104 163 F CB 0.864 39.858 39.000 -0.011 0.000 1.122 163 F HN 0.296 nan 8.300 nan 0.000 0.483 164 Y N 4.178 124.653 120.300 0.291 0.000 2.491 164 Y HA 0.424 5.159 4.550 0.308 0.000 0.334 164 Y C -0.408 175.549 175.900 0.095 0.000 0.969 164 Y CA -0.945 57.286 58.100 0.219 0.000 1.241 164 Y CB 0.351 38.913 38.460 0.170 0.000 1.105 164 Y HN 0.348 nan 8.280 nan 0.000 0.503 165 I N 4.267 124.955 120.570 0.197 0.000 2.352 165 I HA 0.192 4.553 4.170 0.319 0.000 0.290 165 I C -0.260 175.840 176.117 -0.029 0.000 1.036 165 I CA -0.210 61.110 61.300 0.033 0.000 1.336 165 I CB 0.492 38.497 38.000 0.008 0.000 1.407 165 I HN 0.459 nan 8.210 nan 0.000 0.497 166 M N 8.116 127.563 119.600 -0.256 0.000 2.066 166 M HA 0.527 5.199 4.480 0.319 0.000 0.340 166 M C -0.546 175.641 176.300 -0.189 0.000 1.053 166 M CA -0.436 54.647 55.300 -0.362 0.000 0.983 166 M CB 1.343 33.262 32.600 -1.135 0.000 1.520 166 M HN 0.425 nan 8.290 nan 0.000 0.428 167 V N 0.361 120.249 119.914 -0.044 0.000 3.078 167 V HA 0.697 5.008 4.120 0.319 0.000 0.311 167 V C 0.137 176.255 176.094 0.041 0.000 1.138 167 V CA -0.724 61.582 62.300 0.010 0.000 1.007 167 V CB 2.165 33.992 31.823 0.007 0.000 1.045 167 V HN 0.839 nan 8.190 nan 0.000 0.432 168 D N -0.254 120.174 120.400 0.047 0.000 2.327 168 D HA 0.019 4.851 4.640 0.319 0.000 0.205 168 D C 0.038 176.360 176.300 0.036 0.000 0.989 168 D CA 0.542 54.570 54.000 0.048 0.000 0.873 168 D CB 0.552 41.380 40.800 0.046 0.000 0.955 168 D HN 0.635 nan 8.370 nan 0.000 0.515 169 D N 0.784 121.201 120.400 0.028 0.000 2.408 169 D HA 0.145 4.976 4.640 0.319 0.000 0.261 169 D C 1.175 177.485 176.300 0.017 0.000 1.190 169 D CA -0.535 53.478 54.000 0.020 0.000 0.910 169 D CB 1.951 42.759 40.800 0.013 0.000 1.097 169 D HN -0.254 nan 8.370 nan 0.000 0.522 170 V N 2.454 122.380 119.914 0.021 0.000 2.407 170 V HA -0.219 4.093 4.120 0.319 0.000 0.248 170 V C 2.358 178.459 176.094 0.012 0.000 1.055 170 V CA 2.175 64.486 62.300 0.018 0.000 1.049 170 V CB -0.534 31.303 31.823 0.023 0.000 0.662 170 V HN 0.627 nan 8.190 nan 0.000 0.455 171 S N -0.109 115.598 115.700 0.011 0.000 2.595 171 S HA -0.106 4.556 4.470 0.319 0.000 0.235 171 S C 1.775 176.376 174.600 0.002 0.000 0.974 171 S CA 0.931 59.136 58.200 0.008 0.000 0.942 171 S CB -0.339 62.865 63.200 0.007 0.000 0.766 171 S HN 0.629 nan 8.310 nan 0.000 0.536 172 R N -0.012 120.488 120.500 -0.000 0.000 2.335 172 R HA 0.381 4.912 4.340 0.319 0.000 0.210 172 R C 0.638 176.930 176.300 -0.014 0.000 0.892 172 R CA -0.074 56.021 56.100 -0.007 0.000 1.048 172 R CB 0.083 30.379 30.300 -0.008 0.000 1.067 172 R HN 0.575 nan 8.270 nan 0.000 0.524 173 M N 3.331 122.922 119.600 -0.015 0.000 2.269 173 M HA 0.170 4.841 4.480 0.319 0.000 0.350 173 M C -2.200 174.069 176.300 -0.052 0.000 1.429 173 M CA -1.248 54.032 55.300 -0.035 0.000 1.063 173 M CB 0.589 33.168 32.600 -0.035 0.000 1.841 173 M HN -0.244 nan 8.290 nan 0.000 0.455 174 P HA 0.142 nan 4.420 nan 0.000 0.276 174 P C -1.308 175.912 177.300 -0.134 0.000 1.243 174 P CA 0.002 63.056 63.100 -0.077 0.000 0.768 174 P CB 0.539 32.200 31.700 -0.064 0.000 0.856 175 L N 5.427 126.592 121.223 -0.097 0.000 2.397 175 L HA 0.325 4.857 4.340 0.319 0.000 0.263 175 L C 1.151 177.969 176.870 -0.086 0.000 1.136 175 L CA -0.890 53.882 54.840 -0.114 0.000 1.019 175 L CB -0.207 41.851 42.059 -0.002 0.000 1.352 175 L HN 0.386 nan 8.230 nan 0.000 0.420 176 I N -1.429 119.059 120.570 -0.137 0.000 3.079 176 I HA 0.248 4.610 4.170 0.319 0.000 0.295 176 I C 0.317 176.409 176.117 -0.040 0.000 1.094 176 I CA -0.412 60.837 61.300 -0.085 0.000 1.295 176 I CB 0.812 38.747 38.000 -0.109 0.000 1.443 176 I HN 0.473 nan 8.210 nan 0.000 0.607 177 E N 4.145 124.337 120.200 -0.012 0.000 2.130 177 E HA 0.371 4.912 4.350 0.319 0.000 0.284 177 E C -1.050 175.569 176.600 0.031 0.000 1.018 177 E CA -0.627 55.786 56.400 0.022 0.000 0.817 177 E CB 0.845 30.554 29.700 0.015 0.000 1.078 177 E HN 0.563 nan 8.360 nan 0.000 0.396 178 L N 3.567 124.837 121.223 0.078 0.000 2.418 178 L HA 0.408 4.939 4.340 0.319 0.000 0.265 178 L C 1.037 177.947 176.870 0.066 0.000 1.143 178 L CA -0.460 54.441 54.840 0.103 0.000 0.809 178 L CB 0.972 43.149 42.059 0.196 0.000 1.124 178 L HN 0.647 nan 8.230 nan 0.000 0.456 179 G N 1.372 110.204 108.800 0.054 0.000 2.568 179 G HA2 0.484 4.636 3.960 0.319 0.000 0.293 179 G HA3 0.484 4.636 3.960 0.319 0.000 0.293 179 G C -2.636 172.275 174.900 0.018 0.000 1.347 179 G CA -1.306 43.808 45.100 0.023 0.000 1.039 179 G HN 0.370 nan 8.290 nan 0.000 0.523 180 P HA 0.155 nan 4.420 nan 0.000 0.262 180 P C 0.507 177.796 177.300 -0.018 0.000 1.182 180 P CA 0.417 63.511 63.100 -0.011 0.000 0.761 180 P CB 0.341 32.029 31.700 -0.019 0.000 0.795 181 L N -0.833 120.376 121.223 -0.023 0.000 4.759 181 L HA -0.271 4.261 4.340 0.319 0.000 0.419 181 L C 0.216 177.054 176.870 -0.053 0.000 1.093 181 L CA 0.735 55.553 54.840 -0.037 0.000 1.037 181 L CB -1.065 40.968 42.059 -0.043 0.000 2.095 181 L HN 0.484 nan 8.230 nan 0.000 0.739 182 R N 0.246 120.727 120.500 -0.031 0.000 2.637 182 R HA 0.790 5.322 4.340 0.319 0.000 0.291 182 R C -0.086 176.212 176.300 -0.003 0.000 0.963 182 R CA 0.262 56.330 56.100 -0.053 0.000 0.901 182 R CB 2.067 32.411 30.300 0.074 0.000 1.160 182 R HN 0.232 nan 8.270 nan 0.000 0.457 183 S N 1.196 116.869 115.700 -0.045 0.000 2.625 183 S HA 0.822 5.484 4.470 0.319 0.000 0.271 183 S C -1.118 173.543 174.600 0.101 0.000 1.161 183 S CA -0.958 57.252 58.200 0.018 0.000 0.820 183 S CB 1.334 64.484 63.200 -0.083 0.000 1.137 183 S HN 0.520 nan 8.310 nan 0.000 0.470 184 F N -0.953 118.977 119.950 -0.034 0.000 2.715 184 F HA 0.908 5.625 4.527 0.318 0.000 0.318 184 F C -1.197 174.552 175.800 -0.084 0.000 1.141 184 F CA -0.978 57.009 58.000 -0.023 0.000 0.950 184 F CB 1.537 40.603 39.000 0.109 0.000 1.374 184 F HN 0.906 nan 8.300 nan 0.000 0.477 185 K N 1.898 122.357 120.400 0.098 0.000 2.565 185 K HA 0.631 5.143 4.320 0.319 0.000 0.251 185 K C -2.374 174.183 176.600 -0.072 0.000 0.956 185 K CA -0.658 55.542 56.287 -0.145 0.000 0.809 185 K CB 2.259 34.667 32.500 -0.153 0.000 1.267 185 K HN 0.722 nan 8.250 nan 0.000 0.438 186 V N 4.522 124.331 119.914 -0.175 0.000 2.539 186 V HA 0.580 4.892 4.120 0.319 0.000 0.292 186 V C -0.672 175.175 176.094 -0.411 0.000 1.045 186 V CA -0.464 61.759 62.300 -0.128 0.000 0.945 186 V CB 0.800 32.646 31.823 0.038 0.000 0.993 186 V HN 0.598 nan 8.190 nan 0.000 0.464 187 F N 2.299 122.260 119.950 0.020 0.000 2.556 187 F HA 0.506 5.223 4.527 0.317 0.000 0.314 187 F C 0.080 175.881 175.800 0.001 0.000 1.106 187 F CA -0.778 57.233 58.000 0.018 0.000 0.911 187 F CB 2.089 41.089 39.000 0.000 0.000 1.190 187 F HN 0.336 nan 8.300 nan 0.000 0.448 188 K N 5.563 126.094 120.400 0.218 0.000 2.248 188 K HA 0.622 5.133 4.320 0.319 0.000 0.281 188 K C -0.841 175.838 176.600 0.133 0.000 1.054 188 K CA -0.359 56.005 56.287 0.129 0.000 0.903 188 K CB 0.627 33.181 32.500 0.091 0.000 1.077 188 K HN 0.736 nan 8.250 nan 0.000 0.474 189 I N -0.046 120.587 120.570 0.105 0.000 2.982 189 I HA 0.479 4.841 4.170 0.319 0.000 0.312 189 I C -0.654 175.514 176.117 0.085 0.000 1.041 189 I CA -1.237 60.127 61.300 0.108 0.000 1.053 189 I CB 1.607 39.691 38.000 0.141 0.000 1.248 189 I HN 0.467 nan 8.210 nan 0.000 0.471 190 K N 3.417 123.862 120.400 0.075 0.000 2.249 190 K HA 0.444 4.956 4.320 0.319 0.000 0.280 190 K C -2.426 174.208 176.600 0.056 0.000 1.033 190 K CA -1.537 54.782 56.287 0.054 0.000 0.946 190 K CB 0.809 33.333 32.500 0.040 0.000 1.005 190 K HN 0.508 nan 8.250 nan 0.000 0.469 191 P HA 0.165 nan 4.420 nan 0.000 0.293 191 P C -1.175 176.139 177.300 0.023 0.000 1.313 191 P CA -0.437 62.684 63.100 0.036 0.000 0.787 191 P CB 1.200 32.919 31.700 0.032 0.000 0.910 192 E N 3.205 123.413 120.200 0.012 0.000 2.338 192 E HA 0.055 4.596 4.350 0.319 0.000 0.272 192 E C 0.941 177.545 176.600 0.007 0.000 1.029 192 E CA -0.292 56.109 56.400 0.000 0.000 0.872 192 E CB 1.059 30.745 29.700 -0.023 0.000 1.015 192 E HN 0.318 nan 8.360 nan 0.000 0.417 193 K N 2.049 122.455 120.400 0.010 0.000 1.991 193 K HA -0.135 4.376 4.320 0.319 0.000 0.212 193 K C 0.786 177.408 176.600 0.037 0.000 1.049 193 K CA 1.327 57.628 56.287 0.023 0.000 0.932 193 K CB -0.162 32.350 32.500 0.020 0.000 0.717 193 K HN 0.286 nan 8.250 nan 0.000 0.441 194 R N 1.559 122.064 120.500 0.008 0.000 2.442 194 R HA -0.002 4.530 4.340 0.319 0.000 0.291 194 R C 1.211 177.489 176.300 -0.038 0.000 1.069 194 R CA -0.128 55.968 56.100 -0.006 0.000 1.022 194 R CB 0.268 30.516 30.300 -0.086 0.000 0.976 194 R HN 0.505 nan 8.270 nan 0.000 0.443 195 W N 3.790 125.054 121.300 -0.059 0.000 2.392 195 W HA -0.210 4.637 4.660 0.311 0.000 0.279 195 W C 0.438 176.870 176.519 -0.145 0.000 1.225 195 W CA 0.728 58.008 57.345 -0.107 0.000 1.233 195 W CB -0.365 29.040 29.460 -0.092 0.000 1.122 195 W HN 0.554 nan 8.180 nan 0.000 0.561 196 Q N 1.125 120.250 119.800 -1.126 0.000 2.119 196 Q HA -0.149 4.382 4.340 0.319 0.000 0.201 196 Q C 1.781 177.482 176.000 -0.499 0.000 0.972 196 Q CA 2.258 57.366 55.803 -1.158 0.000 0.847 196 Q CB -0.522 27.612 28.738 -1.007 0.000 0.903 196 Q HN 0.196 nan 8.270 nan 0.000 0.433 197 D N -0.106 120.112 120.400 -0.302 0.000 2.224 197 D HA -0.043 4.789 4.640 0.319 0.000 0.205 197 D C 1.734 177.946 176.300 -0.146 0.000 0.965 197 D CA 0.674 54.578 54.000 -0.160 0.000 0.852 197 D CB 0.049 40.792 40.800 -0.094 0.000 0.947 197 D HN 0.281 nan 8.370 nan 0.000 0.494 198 I N 0.489 120.969 120.570 -0.150 0.000 2.226 198 I HA -0.241 4.120 4.170 0.319 0.000 0.245 198 I C 2.511 178.507 176.117 -0.202 0.000 1.100 198 I CA 0.810 62.031 61.300 -0.132 0.000 1.374 198 I CB -0.179 37.767 38.000 -0.090 0.000 1.057 198 I HN -0.056 nan 8.210 nan 0.000 0.413 199 S N 0.694 116.271 115.700 -0.205 0.000 2.371 199 S HA -0.111 4.551 4.470 0.319 0.000 0.224 199 S C 2.110 176.592 174.600 -0.196 0.000 1.029 199 S CA 1.180 59.262 58.200 -0.197 0.000 0.978 199 S CB -0.056 63.042 63.200 -0.170 0.000 0.833 199 S HN 0.279 nan 8.310 nan 0.000 0.466 200 M N 0.310 119.814 119.600 -0.160 0.000 2.236 200 M HA 0.060 4.731 4.480 0.319 0.000 0.266 200 M C 2.058 178.309 176.300 -0.081 0.000 1.070 200 M CA 0.865 56.116 55.300 -0.082 0.000 1.137 200 M CB -0.309 32.276 32.600 -0.026 0.000 1.378 200 M HN 0.301 nan 8.290 nan 0.000 0.426 201 M N 0.140 119.670 119.600 -0.117 0.000 2.435 201 M HA -0.144 4.528 4.480 0.319 0.000 0.262 201 M C 1.897 178.012 176.300 -0.308 0.000 1.065 201 M CA 1.529 56.738 55.300 -0.153 0.000 1.076 201 M CB -1.127 31.406 32.600 -0.112 0.000 1.403 201 M HN 0.273 nan 8.290 nan 0.000 0.454 202 R N -0.515 119.713 120.500 -0.453 0.000 2.117 202 R HA -0.150 4.382 4.340 0.319 0.000 0.243 202 R C 2.133 178.239 176.300 -0.324 0.000 1.143 202 R CA 1.199 56.861 56.100 -0.729 0.000 0.968 202 R CB -0.322 29.415 30.300 -0.940 0.000 0.863 202 R HN 0.328 nan 8.270 nan 0.000 0.444 203 M N 0.867 120.331 119.600 -0.227 0.000 2.108 203 M HA -0.193 4.479 4.480 0.319 0.000 0.261 203 M C 2.193 178.321 176.300 -0.287 0.000 1.066 203 M CA 1.649 56.855 55.300 -0.156 0.000 1.107 203 M CB -0.778 31.782 32.600 -0.066 0.000 1.356 203 M HN 0.113 nan 8.290 nan 0.000 0.406 204 K N -0.197 119.843 120.400 -0.599 0.000 2.007 204 K HA -0.107 4.405 4.320 0.319 0.000 0.206 204 K C 1.875 178.250 176.600 -0.374 0.000 1.047 204 K CA 1.805 57.597 56.287 -0.825 0.000 0.937 204 K CB -0.025 31.574 32.500 -1.501 0.000 0.718 204 K HN 0.225 nan 8.250 nan 0.000 0.438 205 T N 2.152 116.577 114.554 -0.216 0.000 2.665 205 T HA -0.167 4.375 4.350 0.319 0.000 0.268 205 T C 1.916 176.679 174.700 0.104 0.000 1.035 205 T CA 1.783 63.898 62.100 0.025 0.000 1.151 205 T CB -0.265 68.775 68.868 0.287 0.000 0.862 205 T HN 0.208 nan 8.240 nan 0.000 0.438 206 I N 1.242 121.869 120.570 0.095 0.000 2.151 206 I HA -0.178 4.184 4.170 0.319 0.000 0.243 206 I C 2.916 178.998 176.117 -0.059 0.000 1.080 206 I CA 1.486 62.816 61.300 0.049 0.000 1.339 206 I CB -0.801 37.234 38.000 0.059 0.000 1.039 206 I HN 0.349 nan 8.210 nan 0.000 0.409 207 G N 0.260 108.999 108.800 -0.102 0.000 2.422 207 G HA2 -0.212 3.940 3.960 0.319 0.000 0.218 207 G HA3 -0.212 3.940 3.960 0.319 0.000 0.218 207 G C 1.492 176.291 174.900 -0.167 0.000 1.146 207 G CA 0.563 45.583 45.100 -0.134 0.000 0.769 207 G HN 0.451 nan 8.290 nan 0.000 0.547 208 E N -0.152 119.933 120.200 -0.193 0.000 2.072 208 E HA -0.104 4.437 4.350 0.319 0.000 0.191 208 E C 2.245 178.635 176.600 -0.349 0.000 0.985 208 E CA 0.812 57.055 56.400 -0.261 0.000 0.801 208 E CB -0.240 29.276 29.700 -0.308 0.000 0.750 208 E HN 0.483 nan 8.360 nan 0.000 0.452 209 H N 0.471 119.349 119.070 -0.320 0.000 2.389 209 H HA -0.032 4.717 4.556 0.321 0.000 0.299 209 H C 2.307 177.230 175.328 -0.676 0.000 1.081 209 H CA 0.919 56.650 56.048 -0.529 0.000 1.345 209 H CB 0.022 29.421 29.762 -0.604 0.000 1.393 209 H HN 0.171 nan 8.280 nan 0.000 0.520 210 I N 0.198 120.556 120.570 -0.354 0.000 2.127 210 I HA -0.259 4.103 4.170 0.319 0.000 0.241 210 I C 2.542 178.467 176.117 -0.319 0.000 1.075 210 I CA 0.974 62.066 61.300 -0.346 0.000 1.334 210 I CB -0.292 37.571 38.000 -0.228 0.000 1.040 210 I HN 0.003 nan 8.210 nan 0.000 0.405 211 V N 1.091 120.860 119.914 -0.242 0.000 2.287 211 V HA -0.320 3.992 4.120 0.319 0.000 0.248 211 V C 2.693 178.696 176.094 -0.152 0.000 1.053 211 V CA 2.109 64.296 62.300 -0.188 0.000 1.027 211 V CB -1.082 30.660 31.823 -0.135 0.000 0.646 211 V HN 0.522 nan 8.190 nan 0.000 0.447 212 A N -0.023 122.706 122.820 -0.152 0.000 1.933 212 A HA -0.200 4.311 4.320 0.319 0.000 0.218 212 A C 1.880 179.550 177.584 0.143 0.000 1.175 212 A CA 2.598 54.625 52.037 -0.016 0.000 0.628 212 A CB -0.387 18.599 19.000 -0.023 0.000 0.814 212 A HN 0.997 nan 8.150 nan 0.000 0.444 213 H N -5.660 113.401 119.070 -0.015 0.000 2.721 213 H HA 0.273 5.021 4.556 0.321 0.000 0.184 213 H C 1.372 176.704 175.328 0.007 0.000 0.894 213 H CA 0.123 56.220 56.048 0.081 0.000 0.856 213 H CB -0.494 29.347 29.762 0.133 0.000 0.988 213 H HN 0.155 nan 8.280 nan 0.000 0.520 214 I N 2.466 122.706 120.570 -0.551 0.000 2.264 214 I HA -0.286 4.076 4.170 0.319 0.000 0.248 214 I C 2.524 178.531 176.117 -0.184 0.000 1.111 214 I CA 2.231 63.332 61.300 -0.333 0.000 1.382 214 I CB -0.386 37.282 38.000 -0.552 0.000 1.060 214 I HN 0.545 nan 8.210 nan 0.000 0.418 215 Q N 0.328 119.944 119.800 -0.306 0.000 2.291 215 Q HA -0.194 4.337 4.340 0.319 0.000 0.205 215 Q C 1.362 177.190 176.000 -0.286 0.000 0.970 215 Q CA 1.373 56.976 55.803 -0.334 0.000 0.876 215 Q CB -0.272 28.189 28.738 -0.463 0.000 0.935 215 Q HN 0.599 nan 8.270 nan 0.000 0.455 216 H N 0.031 119.099 119.070 -0.003 0.000 2.586 216 H HA 0.227 4.977 4.556 0.322 0.000 0.273 216 H C 0.408 175.767 175.328 0.051 0.000 0.997 216 H CA 0.572 56.634 56.048 0.022 0.000 1.177 216 H CB 0.695 30.479 29.762 0.037 0.000 1.471 216 H HN 0.582 nan 8.280 nan 0.000 0.538 217 E N 0.449 120.746 120.200 0.162 0.000 2.485 217 E HA 0.134 4.675 4.350 0.319 0.000 0.213 217 E C 0.330 177.007 176.600 0.128 0.000 0.923 217 E CA 0.065 56.567 56.400 0.170 0.000 1.054 217 E CB 1.571 31.433 29.700 0.270 0.000 1.077 217 E HN 0.101 nan 8.360 nan 0.000 0.509 218 V N -1.737 118.231 119.914 0.091 0.000 3.007 218 V HA 0.367 4.678 4.120 0.319 0.000 0.311 218 V C -0.313 175.759 176.094 -0.037 0.000 1.120 218 V CA -0.852 61.487 62.300 0.064 0.000 0.980 218 V CB 2.362 34.266 31.823 0.136 0.000 1.033 218 V HN -0.139 nan 8.190 nan 0.000 0.429 219 D N 1.178 121.530 120.400 -0.079 0.000 2.277 219 D HA 0.214 5.045 4.640 0.319 0.000 0.209 219 D C -0.304 175.621 176.300 -0.625 0.000 0.970 219 D CA 1.528 55.334 54.000 -0.324 0.000 0.874 219 D CB 0.542 41.178 40.800 -0.274 0.000 0.982 219 D HN 0.522 nan 8.370 nan 0.000 0.504 220 F N 0.380 120.294 119.950 -0.061 0.000 2.565 220 F HA 0.427 5.141 4.527 0.311 0.000 0.313 220 F C -0.516 175.253 175.800 -0.051 0.000 1.091 220 F CA -1.205 56.733 58.000 -0.104 0.000 0.915 220 F CB 2.258 41.158 39.000 -0.166 0.000 1.208 220 F HN -0.303 nan 8.300 nan 0.000 0.453 221 L N 2.585 123.843 121.223 0.059 0.000 2.401 221 L HA 0.758 5.290 4.340 0.319 0.000 0.266 221 L C -2.071 174.734 176.870 -0.108 0.000 0.991 221 L CA -0.576 54.301 54.840 0.062 0.000 0.818 221 L CB 1.682 43.755 42.059 0.023 0.000 1.321 221 L HN 0.458 nan 8.230 nan 0.000 0.413 222 F N 2.670 122.697 119.950 0.127 0.000 2.551 222 F HA 0.618 5.216 4.527 0.118 0.000 0.316 222 F C -0.494 175.223 175.800 -0.139 0.000 1.089 222 F CA -0.423 57.587 58.000 0.016 0.000 0.915 222 F CB 2.061 41.139 39.000 0.131 0.000 1.186 222 F HN 0.436 nan 8.300 nan 0.000 0.456 223 C N 5.042 124.227 119.300 -0.191 0.000 2.316 223 C HA 0.743 5.394 4.460 0.319 0.000 0.324 223 C C -0.217 174.582 174.990 -0.318 0.000 1.226 223 C CA -0.970 57.815 59.018 -0.388 0.000 1.450 223 C CB -0.515 26.669 27.740 -0.927 0.000 2.123 223 C HN 0.685 nan 8.230 nan 0.000 0.454 224 M N 1.438 120.968 119.600 -0.118 0.000 2.716 224 M HA 0.453 5.125 4.480 0.319 0.000 0.307 224 M C -0.831 175.378 176.300 -0.150 0.000 1.223 224 M CA -0.535 54.702 55.300 -0.106 0.000 0.871 224 M CB 1.261 33.847 32.600 -0.025 0.000 1.739 224 M HN 0.416 nan 8.290 nan 0.000 0.475 225 D N 0.851 121.144 120.400 -0.177 0.000 2.357 225 D HA 0.077 4.909 4.640 0.319 0.000 0.242 225 D C 0.493 176.602 176.300 -0.318 0.000 1.153 225 D CA -0.082 53.800 54.000 -0.197 0.000 0.918 225 D CB 1.739 42.407 40.800 -0.220 0.000 1.181 225 D HN 0.375 nan 8.370 nan 0.000 0.435 226 V N 1.207 120.945 119.914 -0.295 0.000 3.052 226 V HA -0.088 4.223 4.120 0.319 0.000 0.254 226 V C 0.456 176.415 176.094 -0.225 0.000 1.100 226 V CA 0.858 62.894 62.300 -0.439 0.000 1.112 226 V CB -0.203 31.512 31.823 -0.181 0.000 0.738 226 V HN 0.534 nan 8.190 nan 0.000 0.469 227 D N 0.997 121.201 120.400 -0.327 0.000 3.085 227 D HA 0.119 4.951 4.640 0.319 0.000 0.243 227 D C 0.140 176.250 176.300 -0.316 0.000 1.232 227 D CA -0.012 53.582 54.000 -0.676 0.000 0.913 227 D CB -0.040 40.138 40.800 -1.037 0.000 1.108 227 D HN 0.594 nan 8.370 nan 0.000 0.468 228 Q N -0.817 118.934 119.800 -0.081 0.000 2.544 228 Q HA 0.665 5.197 4.340 0.319 0.000 0.291 228 Q C -1.442 174.605 176.000 0.078 0.000 1.068 228 Q CA -1.336 54.461 55.803 -0.010 0.000 0.785 228 Q CB 3.213 31.906 28.738 -0.075 0.000 1.481 228 Q HN 0.085 nan 8.270 nan 0.000 0.430 229 V N 1.214 121.128 119.914 -0.000 0.000 2.752 229 V HA 0.486 4.798 4.120 0.319 0.000 0.302 229 V C -1.775 174.307 176.094 -0.021 0.000 1.133 229 V CA -0.564 61.761 62.300 0.041 0.000 0.919 229 V CB 1.237 33.143 31.823 0.138 0.000 1.026 229 V HN 0.638 nan 8.190 nan 0.000 0.429 230 F N 5.169 125.123 119.950 0.007 0.000 2.471 230 F HA 0.478 5.197 4.527 0.320 0.000 0.353 230 F C 1.428 177.235 175.800 0.012 0.000 1.113 230 F CA 0.088 58.107 58.000 0.031 0.000 1.262 230 F CB 1.102 40.141 39.000 0.066 0.000 1.146 230 F HN 0.487 nan 8.300 nan 0.000 0.578 231 Q N 0.484 120.323 119.800 0.065 0.000 2.245 231 Q HA 0.193 4.725 4.340 0.319 0.000 0.236 231 Q C -0.317 175.479 176.000 -0.341 0.000 0.842 231 Q CA 0.403 56.184 55.803 -0.036 0.000 0.945 231 Q CB 1.179 29.969 28.738 0.085 0.000 1.122 231 Q HN 0.690 nan 8.270 nan 0.000 0.506 232 D N -0.487 119.603 120.400 -0.517 0.000 2.738 232 D HA 0.112 4.944 4.640 0.319 0.000 0.308 232 D C -0.929 175.243 176.300 -0.212 0.000 1.311 232 D CA -0.497 53.185 54.000 -0.530 0.000 0.799 232 D CB 1.352 42.057 40.800 -0.159 0.000 1.332 232 D HN -0.326 nan 8.370 nan 0.000 0.441 233 K N 0.950 121.386 120.400 0.060 0.000 2.504 233 K HA 0.010 4.522 4.320 0.319 0.000 0.278 233 K C -0.185 176.539 176.600 0.207 0.000 1.025 233 K CA 0.481 56.891 56.287 0.205 0.000 1.093 233 K CB -0.393 32.212 32.500 0.175 0.000 0.873 233 K HN 0.317 nan 8.250 nan 0.000 0.483 234 F N 2.692 122.732 119.950 0.151 0.000 2.371 234 F HA 0.287 4.968 4.527 0.257 0.000 0.343 234 F C 0.813 176.631 175.800 0.029 0.000 1.150 234 F CA -0.555 57.571 58.000 0.210 0.000 1.220 234 F CB 0.514 39.786 39.000 0.454 0.000 1.475 234 F HN 0.579 nan 8.300 nan 0.000 0.521 235 G N 1.035 109.871 108.800 0.060 0.000 2.508 235 G HA2 0.243 4.394 3.960 0.319 0.000 0.278 235 G HA3 0.243 4.394 3.960 0.319 0.000 0.278 235 G C 0.946 175.735 174.900 -0.184 0.000 1.389 235 G CA -0.046 45.021 45.100 -0.055 0.000 1.050 235 G HN 0.547 nan 8.290 nan 0.000 0.522 236 V N -0.982 118.790 119.914 -0.237 0.000 3.241 236 V HA -0.037 4.275 4.120 0.319 0.000 0.269 236 V C 2.140 178.002 176.094 -0.386 0.000 1.151 236 V CA 2.002 64.063 62.300 -0.399 0.000 1.158 236 V CB -0.628 30.915 31.823 -0.466 0.000 0.764 236 V HN 0.737 nan 8.190 nan 0.000 0.508 237 E N 2.625 122.610 120.200 -0.358 0.000 2.401 237 E HA -0.200 4.342 4.350 0.319 0.000 0.199 237 E C 1.737 178.045 176.600 -0.486 0.000 1.023 237 E CA 1.619 57.743 56.400 -0.460 0.000 0.859 237 E CB -0.771 28.619 29.700 -0.517 0.000 0.780 237 E HN 0.819 nan 8.360 nan 0.000 0.523 238 T N -1.405 112.897 114.554 -0.421 0.000 3.086 238 T HA 0.277 4.818 4.350 0.319 0.000 0.250 238 T C 1.008 175.641 174.700 -0.112 0.000 1.074 238 T CA -0.437 61.472 62.100 -0.318 0.000 0.988 238 T CB -0.228 68.415 68.868 -0.376 0.000 0.988 238 T HN 0.006 nan 8.240 nan 0.000 0.530 239 L N 1.458 122.475 121.223 -0.343 0.000 2.436 239 L HA 0.671 5.202 4.340 0.319 0.000 0.265 239 L C 0.968 177.591 176.870 -0.412 0.000 1.168 239 L CA -0.014 54.474 54.840 -0.586 0.000 0.815 239 L CB 0.642 41.917 42.059 -1.306 0.000 1.109 239 L HN 0.501 nan 8.230 nan 0.000 0.462 240 G N 0.680 109.326 108.800 -0.257 0.000 2.328 240 G HA2 0.095 4.247 3.960 0.319 0.000 0.295 240 G HA3 0.095 4.247 3.960 0.319 0.000 0.295 240 G C -0.106 174.935 174.900 0.235 0.000 1.413 240 G CA -0.506 44.629 45.100 0.058 0.000 0.817 240 G HN 0.438 nan 8.290 nan 0.000 0.546 241 E N -0.373 119.953 120.200 0.210 0.000 2.058 241 E HA -0.065 4.477 4.350 0.319 0.000 0.194 241 E C 1.220 177.900 176.600 0.133 0.000 0.997 241 E CA 1.989 58.489 56.400 0.166 0.000 0.801 241 E CB -0.156 29.626 29.700 0.138 0.000 0.746 241 E HN 0.794 nan 8.360 nan 0.000 0.450 242 S N -0.348 115.432 115.700 0.133 0.000 2.750 242 S HA 0.462 5.124 4.470 0.319 0.000 0.276 242 S C -0.559 174.105 174.600 0.106 0.000 1.165 242 S CA -0.954 57.343 58.200 0.162 0.000 1.047 242 S CB 1.539 64.895 63.200 0.259 0.000 1.056 242 S HN -0.097 nan 8.310 nan 0.000 0.481 243 V N 2.150 122.118 119.914 0.091 0.000 2.483 243 V HA 0.926 5.238 4.120 0.319 0.000 0.295 243 V C 0.461 176.596 176.094 0.067 0.000 1.035 243 V CA -0.402 61.931 62.300 0.054 0.000 0.896 243 V CB 1.332 33.230 31.823 0.125 0.000 0.986 243 V HN 1.198 nan 8.190 nan 0.000 0.447 244 A N 3.350 126.078 122.820 -0.154 0.000 2.384 244 A HA 0.871 5.382 4.320 0.319 0.000 0.312 244 A C -0.863 176.739 177.584 0.029 0.000 1.113 244 A CA -0.711 51.173 52.037 -0.255 0.000 0.779 244 A CB 1.919 20.205 19.000 -1.190 0.000 1.307 244 A HN 0.727 nan 8.150 nan 0.000 0.436 245 Q N 0.788 120.714 119.800 0.209 0.000 2.316 245 Q HA 0.623 5.154 4.340 0.319 0.000 0.264 245 Q C -1.611 174.574 176.000 0.308 0.000 0.987 245 Q CA -0.223 55.721 55.803 0.234 0.000 0.852 245 Q CB 1.199 30.113 28.738 0.294 0.000 1.287 245 Q HN 0.651 nan 8.270 nan 0.000 0.448 246 L N 3.463 124.794 121.223 0.179 0.000 2.360 246 L HA 0.258 4.789 4.340 0.319 0.000 0.276 246 L C 0.431 177.454 176.870 0.255 0.000 1.121 246 L CA -0.348 54.593 54.840 0.169 0.000 0.845 246 L CB 1.049 43.130 42.059 0.036 0.000 1.143 246 L HN 0.571 nan 8.230 nan 0.000 0.452 247 Q N 2.383 122.366 119.800 0.305 0.000 2.281 247 Q HA 0.061 4.592 4.340 0.319 0.000 0.267 247 Q C 0.907 177.123 176.000 0.359 0.000 1.053 247 Q CA 0.268 56.280 55.803 0.349 0.000 0.905 247 Q CB 1.570 30.574 28.738 0.442 0.000 1.195 247 Q HN 0.862 nan 8.270 nan 0.000 0.398 248 A N 4.570 127.529 122.820 0.231 0.000 1.944 248 A HA -0.244 4.268 4.320 0.319 0.000 0.222 248 A C 1.373 178.896 177.584 -0.102 0.000 1.237 248 A CA 2.044 54.047 52.037 -0.056 0.000 0.668 248 A CB -0.889 17.646 19.000 -0.775 0.000 0.830 248 A HN 0.929 nan 8.150 nan 0.000 0.471 249 W N -2.488 118.743 121.300 -0.114 0.000 2.402 249 W HA -0.004 4.841 4.660 0.309 0.000 0.286 249 W C 1.535 177.813 176.519 -0.401 0.000 1.221 249 W CA 0.681 57.827 57.345 -0.333 0.000 1.257 249 W CB -0.388 28.750 29.460 -0.536 0.000 1.120 249 W HN 0.538 nan 8.180 nan 0.000 0.551 250 W N -1.129 120.351 121.300 0.301 0.000 2.991 250 W HA 0.177 5.023 4.660 0.310 0.000 0.391 250 W C 1.593 178.285 176.519 0.289 0.000 1.054 250 W CA -0.728 56.761 57.345 0.241 0.000 1.856 250 W CB -1.249 28.284 29.460 0.122 0.000 1.132 250 W HN -0.002 nan 8.180 nan 0.000 0.601 251 Y N 0.432 120.951 120.300 0.365 0.000 2.483 251 Y HA -0.011 4.733 4.550 0.323 0.000 0.291 251 Y C 1.474 177.612 175.900 0.396 0.000 1.143 251 Y CA 1.343 59.662 58.100 0.365 0.000 1.289 251 Y CB -0.300 38.345 38.460 0.309 0.000 0.983 251 Y HN -0.114 nan 8.280 nan 0.000 0.556 252 K N 0.450 120.735 120.400 -0.191 0.000 2.374 252 K HA 0.435 4.947 4.320 0.319 0.000 0.202 252 K C 0.577 177.220 176.600 0.071 0.000 1.040 252 K CA 0.268 56.447 56.287 -0.179 0.000 1.085 252 K CB 0.630 32.838 32.500 -0.486 0.000 0.873 252 K HN 0.287 nan 8.250 nan 0.000 0.539 253 A N 1.375 124.357 122.820 0.271 0.000 2.296 253 A HA 0.178 4.689 4.320 0.319 0.000 0.264 253 A C -0.296 177.401 177.584 0.188 0.000 1.097 253 A CA -0.205 52.017 52.037 0.308 0.000 0.811 253 A CB 0.352 19.728 19.000 0.625 0.000 1.072 253 A HN 0.030 nan 8.150 nan 0.000 0.495 254 D N 0.326 120.704 120.400 -0.037 0.000 2.225 254 D HA 0.322 5.154 4.640 0.319 0.000 0.249 254 D C -1.618 174.200 176.300 -0.803 0.000 1.052 254 D CA -1.344 52.498 54.000 -0.263 0.000 0.909 254 D CB 1.338 42.051 40.800 -0.146 0.000 1.186 254 D HN 0.115 nan 8.370 nan 0.000 0.431 255 P HA -0.197 nan 4.420 nan 0.000 0.219 255 P C 0.905 177.746 177.300 -0.766 0.000 1.158 255 P CA 1.216 63.521 63.100 -1.326 0.000 0.895 255 P CB 0.295 31.731 31.700 -0.440 0.000 0.792 256 N N -0.956 117.547 118.700 -0.328 0.000 2.585 256 N HA -0.115 4.816 4.740 0.319 0.000 0.188 256 N C 0.916 176.409 175.510 -0.029 0.000 1.102 256 N CA 1.001 54.028 53.050 -0.037 0.000 0.920 256 N CB -0.493 37.986 38.487 -0.015 0.000 0.963 256 N HN 0.315 nan 8.380 nan 0.000 0.447 257 D N -0.845 119.428 120.400 -0.211 0.000 2.392 257 D HA 0.035 4.866 4.640 0.319 0.000 0.206 257 D C 0.392 176.530 176.300 -0.270 0.000 1.046 257 D CA -0.132 53.822 54.000 -0.078 0.000 0.865 257 D CB 0.300 41.163 40.800 0.105 0.000 0.969 257 D HN 0.177 nan 8.370 nan 0.000 0.509 258 F N 2.131 121.759 119.950 -0.537 0.000 2.642 258 F HA -0.084 4.644 4.527 0.334 0.000 0.371 258 F C 1.747 176.940 175.800 -1.011 0.000 1.120 258 F CA 0.039 57.400 58.000 -1.064 0.000 1.331 258 F CB 0.437 38.710 39.000 -1.211 0.000 1.044 258 F HN -0.177 nan 8.300 nan 0.000 0.594 259 T N 0.961 114.826 114.554 -1.148 0.000 3.607 259 T HA 0.207 4.749 4.350 0.319 0.000 0.225 259 T C -0.273 174.480 174.700 0.088 0.000 0.904 259 T CA -0.348 61.482 62.100 -0.449 0.000 0.962 259 T CB -1.131 67.565 68.868 -0.286 0.000 1.221 259 T HN 0.363 nan 8.240 nan 0.000 0.641 260 Y N 0.741 121.077 120.300 0.060 0.000 2.299 260 Y HA 0.302 5.040 4.550 0.313 0.000 0.335 260 Y C 1.090 177.025 175.900 0.059 0.000 1.287 260 Y CA -1.436 56.754 58.100 0.149 0.000 1.424 260 Y CB 0.611 39.097 38.460 0.044 0.000 1.326 260 Y HN 0.255 nan 8.280 nan 0.000 0.567 261 E N 1.649 121.968 120.200 0.198 0.000 2.217 261 E HA 0.053 4.595 4.350 0.319 0.000 0.279 261 E C -0.196 176.459 176.600 0.092 0.000 1.068 261 E CA -0.163 56.279 56.400 0.069 0.000 0.882 261 E CB 0.495 30.185 29.700 -0.016 0.000 1.039 261 E HN 0.371 nan 8.360 nan 0.000 0.418 262 R N 4.259 124.802 120.500 0.072 0.000 2.427 262 R HA 0.204 4.736 4.340 0.319 0.000 0.262 262 R C -0.156 176.264 176.300 0.200 0.000 0.943 262 R CA -0.032 56.130 56.100 0.102 0.000 1.081 262 R CB 0.049 30.288 30.300 -0.103 0.000 1.166 262 R HN 0.382 nan 8.270 nan 0.000 0.534 263 R N 1.659 122.202 120.500 0.071 0.000 2.255 263 R HA 0.160 4.692 4.340 0.319 0.000 0.326 263 R C 1.067 177.067 176.300 -0.499 0.000 0.986 263 R CA -0.291 55.698 56.100 -0.185 0.000 0.847 263 R CB 1.280 31.510 30.300 -0.117 0.000 1.111 263 R HN 0.099 nan 8.270 nan 0.000 0.452 264 K N 1.383 121.180 120.400 -1.005 0.000 2.281 264 K HA -0.169 4.343 4.320 0.319 0.000 0.203 264 K C 0.396 176.751 176.600 -0.409 0.000 1.046 264 K CA 1.409 57.021 56.287 -1.124 0.000 0.938 264 K CB 0.167 32.156 32.500 -0.853 0.000 0.737 264 K HN 0.361 nan 8.250 nan 0.000 0.458 265 E N 1.401 121.437 120.200 -0.273 0.000 2.338 265 E HA -0.019 4.523 4.350 0.319 0.000 0.197 265 E C 0.481 177.020 176.600 -0.101 0.000 1.007 265 E CA 0.464 56.774 56.400 -0.151 0.000 0.849 265 E CB 0.168 29.796 29.700 -0.121 0.000 0.774 265 E HN 0.278 nan 8.360 nan 0.000 0.506 266 S N -0.885 114.759 115.700 -0.094 0.000 2.585 266 S HA 0.507 5.169 4.470 0.319 0.000 0.277 266 S C 1.059 175.667 174.600 0.012 0.000 1.241 266 S CA -0.110 58.067 58.200 -0.038 0.000 1.041 266 S CB 1.376 64.540 63.200 -0.060 0.000 0.987 266 S HN 0.159 nan 8.310 nan 0.000 0.512 267 A N 3.593 126.440 122.820 0.044 0.000 2.067 267 A HA 0.231 4.743 4.320 0.319 0.000 0.219 267 A C 1.937 179.546 177.584 0.042 0.000 1.158 267 A CA 1.387 53.468 52.037 0.074 0.000 0.661 267 A CB -0.821 18.258 19.000 0.131 0.000 0.801 267 A HN 1.130 nan 8.150 nan 0.000 0.452 268 A N -1.760 121.001 122.820 -0.100 0.000 2.251 268 A HA 0.278 4.789 4.320 0.319 0.000 0.209 268 A C 0.676 178.196 177.584 -0.106 0.000 1.187 268 A CA -0.398 51.500 52.037 -0.231 0.000 0.823 268 A CB -0.577 18.031 19.000 -0.653 0.000 0.846 268 A HN 0.503 nan 8.150 nan 0.000 0.486 269 Y N 0.983 121.190 120.300 -0.155 0.000 2.881 269 Y HA 0.185 4.927 4.550 0.320 0.000 0.335 269 Y C -0.244 175.565 175.900 -0.153 0.000 1.263 269 Y CA -0.019 57.999 58.100 -0.137 0.000 1.572 269 Y CB -0.100 38.297 38.460 -0.105 0.000 1.237 269 Y HN 0.233 nan 8.280 nan 0.000 0.568 270 I N 9.778 129.913 120.570 -0.724 0.000 2.439 270 I HA 0.269 4.630 4.170 0.319 0.000 0.283 270 I C -2.400 173.194 176.117 -0.872 0.000 1.023 270 I CA -2.183 58.673 61.300 -0.740 0.000 1.100 270 I CB 1.772 39.397 38.000 -0.625 0.000 1.238 270 I HN 0.510 nan 8.210 nan 0.000 0.445 271 P HA 0.073 nan 4.420 nan 0.000 0.269 271 P C -0.444 176.723 177.300 -0.223 0.000 1.209 271 P CA 0.079 62.869 63.100 -0.517 0.000 0.776 271 P CB 0.378 31.922 31.700 -0.260 0.000 0.876 272 F N 0.997 120.946 119.950 -0.002 0.000 2.545 272 F HA 0.258 4.977 4.527 0.321 0.000 0.348 272 F C 2.003 177.805 175.800 0.003 0.000 1.163 272 F CA 1.621 59.633 58.000 0.019 0.000 1.331 272 F CB -0.153 38.862 39.000 0.025 0.000 1.138 272 F HN 0.645 nan 8.300 nan 0.000 0.602 273 G N 1.033 109.957 108.800 0.207 0.000 2.159 273 G HA2 -0.233 3.919 3.960 0.319 0.000 0.256 273 G HA3 -0.233 3.919 3.960 0.319 0.000 0.256 273 G C -0.271 174.669 174.900 0.067 0.000 0.977 273 G CA -0.114 45.048 45.100 0.103 0.000 0.652 273 G HN 0.603 nan 8.290 nan 0.000 0.531 274 E N -0.838 119.407 120.200 0.074 0.000 2.343 274 E HA 0.627 5.169 4.350 0.319 0.000 0.270 274 E C 0.125 176.824 176.600 0.165 0.000 0.895 274 E CA -0.383 56.052 56.400 0.059 0.000 0.767 274 E CB 2.313 31.999 29.700 -0.022 0.000 1.248 274 E HN 1.524 nan 8.360 nan 0.000 0.440 275 G N 1.588 110.492 108.800 0.173 0.000 2.627 275 G HA2 -0.081 4.070 3.960 0.319 0.000 0.680 275 G HA3 -0.081 4.070 3.960 0.319 0.000 0.680 275 G C -0.640 174.423 174.900 0.271 0.000 1.341 275 G CA -0.617 44.704 45.100 0.369 0.000 0.835 275 G HN 0.520 nan 8.290 nan 0.000 0.643 276 D N -0.139 120.429 120.400 0.281 0.000 2.840 276 D HA 0.312 5.144 4.640 0.319 0.000 0.277 276 D C 0.617 176.692 176.300 -0.375 0.000 1.066 276 D CA 1.268 55.246 54.000 -0.036 0.000 0.979 276 D CB 0.375 41.326 40.800 0.252 0.000 1.157 276 D HN 0.324 nan 8.370 nan 0.000 0.466 277 F N -1.158 118.956 119.950 0.273 0.000 2.692 277 F HA 0.349 5.072 4.527 0.327 0.000 0.320 277 F C -0.986 174.396 175.800 -0.698 0.000 1.123 277 F CA -1.318 56.601 58.000 -0.136 0.000 0.961 277 F CB 1.524 40.348 39.000 -0.294 0.000 1.383 277 F HN -0.284 nan 8.300 nan 0.000 0.483 278 Y N 1.811 121.553 120.300 -0.930 0.000 2.491 278 Y HA 0.486 5.239 4.550 0.338 0.000 0.334 278 Y C -1.172 174.557 175.900 -0.284 0.000 0.969 278 Y CA -0.979 56.672 58.100 -0.748 0.000 1.241 278 Y CB 0.182 37.992 38.460 -1.083 0.000 1.105 278 Y HN 0.402 nan 8.280 nan 0.000 0.503 279 Y N 3.751 123.919 120.300 -0.220 0.000 2.309 279 Y HA 0.174 4.913 4.550 0.316 0.000 0.327 279 Y C 0.338 176.194 175.900 -0.073 0.000 1.172 279 Y CA -0.343 57.742 58.100 -0.025 0.000 1.280 279 Y CB 0.382 38.952 38.460 0.184 0.000 1.234 279 Y HN 0.533 nan 8.280 nan 0.000 0.512 280 H N 1.925 121.106 119.070 0.185 0.000 2.620 280 H HA 0.381 5.150 4.556 0.355 0.000 0.313 280 H C 0.270 175.705 175.328 0.178 0.000 1.075 280 H CA -0.918 55.220 56.048 0.149 0.000 1.397 280 H CB 1.530 31.413 29.762 0.202 0.000 1.446 280 H HN 0.818 nan 8.280 nan 0.000 0.493 281 A N 4.238 127.155 122.820 0.161 0.000 2.235 281 A HA 0.167 4.679 4.320 0.319 0.000 0.208 281 A C 2.004 179.575 177.584 -0.021 0.000 1.172 281 A CA 0.757 52.853 52.037 0.099 0.000 0.786 281 A CB -0.519 18.535 19.000 0.091 0.000 0.804 281 A HN 0.735 nan 8.150 nan 0.000 0.479 282 A N -0.509 122.008 122.820 -0.505 0.000 2.167 282 A HA 0.444 4.956 4.320 0.319 0.000 0.214 282 A C 0.620 178.083 177.584 -0.203 0.000 1.151 282 A CA 0.620 52.335 52.037 -0.536 0.000 0.735 282 A CB -0.183 18.136 19.000 -1.134 0.000 0.802 282 A HN 0.445 nan 8.150 nan 0.000 0.467 283 I N -0.342 120.234 120.570 0.010 0.000 2.651 283 I HA 0.434 4.795 4.170 0.319 0.000 0.287 283 I C -1.325 175.028 176.117 0.392 0.000 1.244 283 I CA -0.575 60.809 61.300 0.139 0.000 1.061 283 I CB 2.054 40.143 38.000 0.147 0.000 1.286 283 I HN 0.281 nan 8.210 nan 0.000 0.434 284 F N 3.962 124.097 119.950 0.308 0.000 2.678 284 F HA 0.978 5.689 4.527 0.306 0.000 0.308 284 F C -0.247 175.727 175.800 0.290 0.000 1.118 284 F CA -0.516 57.679 58.000 0.325 0.000 0.959 284 F CB 1.445 40.591 39.000 0.242 0.000 1.305 284 F HN 0.556 nan 8.300 nan 0.000 0.443 285 G N -0.260 108.700 108.800 0.268 0.000 2.500 285 G HA2 0.790 4.942 3.960 0.319 0.000 0.299 285 G HA3 0.790 4.942 3.960 0.319 0.000 0.299 285 G C -0.640 174.172 174.900 -0.146 0.000 1.242 285 G CA -0.050 44.936 45.100 -0.189 0.000 0.859 285 G HN 2.241 nan 8.290 nan 0.000 0.481 286 G N -1.724 106.906 108.800 -0.285 0.000 2.291 286 G HA2 0.552 4.704 3.960 0.319 0.000 0.249 286 G HA3 0.552 4.704 3.960 0.319 0.000 0.249 286 G C 0.078 174.988 174.900 0.017 0.000 1.340 286 G CA 0.797 45.871 45.100 -0.043 0.000 1.017 286 G HN 2.078 nan 8.290 nan 0.000 0.470 287 T N -0.301 114.257 114.554 0.005 0.000 2.899 287 T HA 0.544 5.085 4.350 0.319 0.000 0.295 287 T C -1.238 173.398 174.700 -0.106 0.000 1.033 287 T CA -0.379 61.635 62.100 -0.143 0.000 1.084 287 T CB 1.733 70.497 68.868 -0.174 0.000 0.979 287 T HN 0.217 nan 8.240 nan 0.000 0.532 288 P HA -0.118 nan 4.420 nan 0.000 0.217 288 P C 1.651 178.889 177.300 -0.104 0.000 1.151 288 P CA 1.262 64.288 63.100 -0.123 0.000 0.849 288 P CB -0.207 31.400 31.700 -0.155 0.000 0.787 289 T N -0.642 113.854 114.554 -0.096 0.000 2.674 289 T HA -0.179 4.363 4.350 0.319 0.000 0.265 289 T C 1.818 176.496 174.700 -0.036 0.000 1.039 289 T CA 1.246 63.306 62.100 -0.067 0.000 1.150 289 T CB -0.728 68.108 68.868 -0.053 0.000 0.864 289 T HN 0.146 nan 8.240 nan 0.000 0.427 290 Q N 0.618 120.409 119.800 -0.014 0.000 2.050 290 Q HA -0.036 4.496 4.340 0.319 0.000 0.202 290 Q C 2.669 178.666 176.000 -0.006 0.000 0.980 290 Q CA 0.987 56.805 55.803 0.025 0.000 0.840 290 Q CB -1.097 27.681 28.738 0.066 0.000 0.898 290 Q HN 0.396 nan 8.270 nan 0.000 0.424 291 V N 1.439 121.347 119.914 -0.010 0.000 2.469 291 V HA -0.235 4.076 4.120 0.319 0.000 0.251 291 V C 2.336 178.402 176.094 -0.046 0.000 1.064 291 V CA 1.393 63.697 62.300 0.006 0.000 1.066 291 V CB -0.687 31.148 31.823 0.019 0.000 0.667 291 V HN 0.219 nan 8.190 nan 0.000 0.461 292 L N 0.793 121.977 121.223 -0.065 0.000 2.017 292 L HA -0.173 4.359 4.340 0.319 0.000 0.208 292 L C 2.206 179.025 176.870 -0.085 0.000 1.073 292 L CA 2.225 57.017 54.840 -0.080 0.000 0.745 292 L CB -1.075 40.934 42.059 -0.082 0.000 0.894 292 L HN 0.400 nan 8.230 nan 0.000 0.432 293 N N -0.288 118.374 118.700 -0.064 0.000 2.120 293 N HA -0.218 4.713 4.740 0.319 0.000 0.188 293 N C 1.994 177.399 175.510 -0.175 0.000 1.024 293 N CA 1.827 54.858 53.050 -0.031 0.000 0.852 293 N CB -0.084 38.449 38.487 0.077 0.000 1.003 293 N HN 0.467 nan 8.380 nan 0.000 0.424 294 I N 0.876 121.180 120.570 -0.442 0.000 2.099 294 I HA -0.288 4.073 4.170 0.319 0.000 0.239 294 I C 2.629 178.372 176.117 -0.622 0.000 1.066 294 I CA 1.811 62.478 61.300 -1.055 0.000 1.324 294 I CB -0.806 36.665 38.000 -0.881 0.000 1.037 294 I HN 0.361 nan 8.210 nan 0.000 0.401 295 T N -1.550 112.812 114.554 -0.320 0.000 2.821 295 T HA -0.210 4.332 4.350 0.319 0.000 0.267 295 T C 1.796 176.425 174.700 -0.118 0.000 1.046 295 T CA 1.127 63.116 62.100 -0.185 0.000 1.139 295 T CB -0.438 68.389 68.868 -0.067 0.000 0.871 295 T HN 0.388 nan 8.240 nan 0.000 0.454 296 Q N 0.409 120.152 119.800 -0.095 0.000 2.020 296 Q HA -0.099 4.433 4.340 0.319 0.000 0.202 296 Q C 2.675 178.678 176.000 0.004 0.000 0.982 296 Q CA 1.413 57.205 55.803 -0.018 0.000 0.838 296 Q CB -0.093 28.634 28.738 -0.018 0.000 0.899 296 Q HN 0.515 nan 8.270 nan 0.000 0.423 297 E N 0.064 120.251 120.200 -0.022 0.000 2.110 297 E HA -0.170 4.372 4.350 0.319 0.000 0.193 297 E C 2.077 178.667 176.600 -0.016 0.000 0.988 297 E CA 0.794 57.212 56.400 0.030 0.000 0.804 297 E CB -0.309 29.513 29.700 0.202 0.000 0.745 297 E HN 0.381 nan 8.360 nan 0.000 0.458 298 C N 0.372 119.616 119.300 -0.094 0.000 2.453 298 C HA -0.091 4.560 4.460 0.319 0.000 0.277 298 C C 2.477 177.362 174.990 -0.175 0.000 1.262 298 C CA 0.196 59.138 59.018 -0.128 0.000 1.718 298 C CB -1.208 26.421 27.740 -0.184 0.000 2.031 298 C HN 0.347 nan 8.230 nan 0.000 0.480 299 F N 2.209 122.022 119.950 -0.229 0.000 2.126 299 F HA -0.162 4.556 4.527 0.317 0.000 0.299 299 F C 2.232 177.910 175.800 -0.203 0.000 1.096 299 F CA 1.679 59.549 58.000 -0.215 0.000 1.255 299 F CB -0.502 38.406 39.000 -0.154 0.000 0.997 299 F HN 0.212 nan 8.300 nan 0.000 0.479 300 K N -0.374 119.907 120.400 -0.198 0.000 2.009 300 K HA -0.143 4.368 4.320 0.319 0.000 0.210 300 K C 2.411 178.840 176.600 -0.285 0.000 1.049 300 K CA 1.442 57.583 56.287 -0.243 0.000 0.929 300 K CB -1.117 31.324 32.500 -0.098 0.000 0.714 300 K HN 0.415 nan 8.250 nan 0.000 0.440 301 G N 1.340 109.995 108.800 -0.242 0.000 2.422 301 G HA2 -0.220 3.931 3.960 0.319 0.000 0.218 301 G HA3 -0.220 3.931 3.960 0.319 0.000 0.218 301 G C 1.515 176.181 174.900 -0.390 0.000 1.146 301 G CA 0.718 45.702 45.100 -0.193 0.000 0.769 301 G HN 0.152 nan 8.290 nan 0.000 0.547 302 I N 0.197 120.320 120.570 -0.745 0.000 2.315 302 I HA -0.098 4.264 4.170 0.319 0.000 0.248 302 I C 2.648 178.518 176.117 -0.411 0.000 1.117 302 I CA 0.610 61.537 61.300 -0.623 0.000 1.404 302 I CB -0.147 37.545 38.000 -0.513 0.000 1.071 302 I HN 0.130 nan 8.210 nan 0.000 0.419 303 L N 0.518 121.415 121.223 -0.543 0.000 2.072 303 L HA -0.195 4.336 4.340 0.319 0.000 0.205 303 L C 2.627 179.339 176.870 -0.264 0.000 1.079 303 L CA 1.292 55.853 54.840 -0.464 0.000 0.752 303 L CB -0.513 41.183 42.059 -0.604 0.000 0.906 303 L HN 0.207 nan 8.230 nan 0.000 0.436 304 K N 0.217 120.484 120.400 -0.221 0.000 2.057 304 K HA -0.211 4.300 4.320 0.319 0.000 0.207 304 K C 1.634 178.178 176.600 -0.094 0.000 1.049 304 K CA 1.785 57.994 56.287 -0.130 0.000 0.931 304 K CB 0.023 32.466 32.500 -0.095 0.000 0.714 304 K HN 0.176 nan 8.250 nan 0.000 0.440 305 D N 0.763 121.117 120.400 -0.077 0.000 2.149 305 D HA -0.133 4.699 4.640 0.319 0.000 0.198 305 D C 1.691 177.951 176.300 -0.067 0.000 0.990 305 D CA 1.178 55.152 54.000 -0.044 0.000 0.839 305 D CB 0.052 40.857 40.800 0.010 0.000 0.948 305 D HN 0.274 nan 8.370 nan 0.000 0.460 306 K N 0.403 120.746 120.400 -0.093 0.000 2.026 306 K HA -0.088 4.424 4.320 0.319 0.000 0.208 306 K C 1.859 178.414 176.600 -0.075 0.000 1.048 306 K CA 0.800 57.035 56.287 -0.087 0.000 0.929 306 K CB 0.068 32.502 32.500 -0.109 0.000 0.713 306 K HN -0.032 nan 8.250 nan 0.000 0.439 307 K N 0.870 121.221 120.400 -0.082 0.000 2.360 307 K HA -0.084 4.427 4.320 0.319 0.000 0.201 307 K C 0.805 177.371 176.600 -0.057 0.000 1.046 307 K CA 1.088 57.335 56.287 -0.067 0.000 0.945 307 K CB -0.242 32.215 32.500 -0.071 0.000 0.750 307 K HN 0.291 nan 8.250 nan 0.000 0.464 308 N N 0.726 119.392 118.700 -0.058 0.000 2.203 308 N HA -0.048 4.883 4.740 0.319 0.000 0.207 308 N C -0.806 174.673 175.510 -0.051 0.000 1.130 308 N CA -0.101 52.918 53.050 -0.052 0.000 0.861 308 N CB 0.412 38.867 38.487 -0.053 0.000 1.005 308 N HN 0.013 nan 8.380 nan 0.000 0.507 309 D N 1.307 121.677 120.400 -0.051 0.000 2.737 309 D HA -0.196 4.636 4.640 0.319 0.000 0.238 309 D C -0.969 175.300 176.300 -0.052 0.000 1.157 309 D CA 0.682 54.653 54.000 -0.048 0.000 0.694 309 D CB -0.822 39.953 40.800 -0.042 0.000 1.021 309 D HN 0.395 nan 8.370 nan 0.000 0.420 310 I N -0.031 120.505 120.570 -0.057 0.000 2.913 310 I HA 0.495 4.856 4.170 0.319 0.000 0.302 310 I C -1.446 174.632 176.117 -0.066 0.000 1.246 310 I CA -0.857 60.404 61.300 -0.064 0.000 1.010 310 I CB 1.967 39.928 38.000 -0.065 0.000 1.259 310 I HN 0.099 nan 8.210 nan 0.000 0.434 311 E N 5.103 125.248 120.200 -0.091 0.000 2.274 311 E HA 0.632 5.174 4.350 0.319 0.000 0.269 311 E C -0.932 175.557 176.600 -0.186 0.000 0.891 311 E CA -0.735 55.598 56.400 -0.111 0.000 0.784 311 E CB 1.952 31.577 29.700 -0.125 0.000 1.225 311 E HN 0.785 nan 8.360 nan 0.000 0.412 312 A N 3.635 126.356 122.820 -0.164 0.000 2.587 312 A HA -0.101 4.410 4.320 0.319 0.000 0.233 312 A C 1.145 178.493 177.584 -0.393 0.000 1.049 312 A CA 0.537 52.429 52.037 -0.242 0.000 0.754 312 A CB 0.516 19.351 19.000 -0.275 0.000 0.977 312 A HN 0.960 nan 8.150 nan 0.000 0.509 313 Q N 0.977 120.553 119.800 -0.374 0.000 2.045 313 Q HA -0.197 4.335 4.340 0.319 0.000 0.206 313 Q C 0.290 175.820 176.000 -0.785 0.000 0.991 313 Q CA 2.285 57.720 55.803 -0.613 0.000 0.851 313 Q CB -0.073 28.274 28.738 -0.652 0.000 0.911 313 Q HN 0.898 nan 8.270 nan 0.000 0.418 314 W N -0.278 120.992 121.300 -0.050 0.000 2.937 314 W HA 0.214 5.069 4.660 0.325 0.000 0.435 314 W C 0.032 176.675 176.519 0.206 0.000 0.912 314 W CA -0.371 57.069 57.345 0.159 0.000 2.209 314 W CB 0.089 29.706 29.460 0.262 0.000 1.144 314 W HN 0.366 nan 8.180 nan 0.000 0.762 315 H N -0.401 118.752 119.070 0.138 0.000 1.452 315 H HA -0.378 4.368 4.556 0.317 0.000 0.090 315 H C 1.800 177.258 175.328 0.216 0.000 1.001 315 H CA 1.679 57.795 56.048 0.113 0.000 1.901 315 H CB -1.161 28.608 29.762 0.013 0.000 2.257 315 H HN 0.222 nan 8.280 nan 0.000 0.961 316 D N 0.869 121.467 120.400 0.329 0.000 2.228 316 D HA -0.194 4.637 4.640 0.319 0.000 0.203 316 D C 1.691 178.093 176.300 0.169 0.000 0.988 316 D CA 1.818 55.948 54.000 0.217 0.000 0.864 316 D CB -0.485 40.359 40.800 0.074 0.000 0.928 316 D HN 0.728 nan 8.370 nan 0.000 0.469 317 E N 0.591 120.922 120.200 0.217 0.000 2.150 317 E HA -0.118 4.423 4.350 0.319 0.000 0.193 317 E C 1.841 178.542 176.600 0.169 0.000 0.985 317 E CA 0.791 57.300 56.400 0.182 0.000 0.814 317 E CB 0.177 30.042 29.700 0.275 0.000 0.752 317 E HN 0.140 nan 8.360 nan 0.000 0.466 318 S N -0.133 115.690 115.700 0.204 0.000 2.368 318 S HA -0.130 4.532 4.470 0.319 0.000 0.224 318 S C 1.687 176.242 174.600 -0.075 0.000 1.029 318 S CA 0.774 59.033 58.200 0.099 0.000 0.988 318 S CB -0.325 62.870 63.200 -0.009 0.000 0.838 318 S HN 0.440 nan 8.310 nan 0.000 0.462 319 H N 0.495 119.576 119.070 0.019 0.000 2.357 319 H HA 0.032 4.777 4.556 0.314 0.000 0.301 319 H C 2.254 177.532 175.328 -0.084 0.000 1.082 319 H CA 1.224 57.249 56.048 -0.038 0.000 1.342 319 H CB -0.591 29.137 29.762 -0.056 0.000 1.389 319 H HN 0.225 nan 8.280 nan 0.000 0.511 320 L N 1.401 122.606 121.223 -0.029 0.000 2.042 320 L HA -0.154 4.378 4.340 0.319 0.000 0.210 320 L C 1.957 178.771 176.870 -0.093 0.000 1.076 320 L CA 1.463 56.162 54.840 -0.235 0.000 0.749 320 L CB -0.541 41.343 42.059 -0.292 0.000 0.893 320 L HN 0.141 nan 8.230 nan 0.000 0.432 321 N N -0.362 118.371 118.700 0.056 0.000 2.188 321 N HA -0.206 4.725 4.740 0.319 0.000 0.184 321 N C 1.832 177.367 175.510 0.042 0.000 1.018 321 N CA 1.122 54.284 53.050 0.186 0.000 0.858 321 N CB -0.024 38.546 38.487 0.138 0.000 0.989 321 N HN 0.254 nan 8.380 nan 0.000 0.426 322 K N 0.933 121.295 120.400 -0.064 0.000 2.057 322 K HA -0.161 4.351 4.320 0.319 0.000 0.207 322 K C 1.999 178.562 176.600 -0.063 0.000 1.049 322 K CA 1.116 57.330 56.287 -0.120 0.000 0.931 322 K CB -0.845 31.592 32.500 -0.106 0.000 0.714 322 K HN 0.181 nan 8.250 nan 0.000 0.440 323 Y N -0.122 120.083 120.300 -0.158 0.000 2.181 323 Y HA -0.088 4.659 4.550 0.328 0.000 0.288 323 Y C 1.575 177.390 175.900 -0.140 0.000 1.146 323 Y CA 1.785 59.762 58.100 -0.205 0.000 1.164 323 Y CB -0.361 37.883 38.460 -0.361 0.000 0.982 323 Y HN 0.112 nan 8.280 nan 0.000 0.515 324 F N -1.229 118.784 119.950 0.104 0.000 2.604 324 F HA -0.126 4.558 4.527 0.262 0.000 0.298 324 F C 1.932 177.700 175.800 -0.053 0.000 1.131 324 F CA -0.074 57.923 58.000 -0.006 0.000 1.457 324 F CB 0.074 38.978 39.000 -0.160 0.000 1.095 324 F HN 0.223 nan 8.300 nan 0.000 0.574 325 L N 0.164 121.447 121.223 0.100 0.000 2.068 325 L HA -0.071 4.461 4.340 0.319 0.000 0.204 325 L C 1.853 178.638 176.870 -0.142 0.000 1.076 325 L CA 1.739 56.572 54.840 -0.012 0.000 0.753 325 L CB -0.738 41.268 42.059 -0.088 0.000 0.910 325 L HN 0.053 nan 8.230 nan 0.000 0.439 326 L N -0.321 120.781 121.223 -0.201 0.000 2.072 326 L HA -0.045 4.487 4.340 0.319 0.000 0.205 326 L C 0.316 177.006 176.870 -0.300 0.000 1.079 326 L CA 0.654 55.345 54.840 -0.248 0.000 0.752 326 L CB -0.372 41.522 42.059 -0.276 0.000 0.906 326 L HN 0.310 nan 8.230 nan 0.000 0.436 327 N N 1.140 119.601 118.700 -0.399 0.000 2.800 327 N HA 0.192 5.123 4.740 0.319 0.000 0.240 327 N C -0.842 174.590 175.510 -0.129 0.000 1.096 327 N CA -0.149 52.697 53.050 -0.339 0.000 0.877 327 N CB 1.014 39.133 38.487 -0.613 0.000 1.138 327 N HN 0.175 nan 8.380 nan 0.000 0.509 328 K N 1.988 122.248 120.400 -0.234 0.000 2.448 328 K HA 0.110 4.622 4.320 0.319 0.000 0.278 328 K C -1.917 174.657 176.600 -0.043 0.000 1.009 328 K CA -0.804 55.294 56.287 -0.316 0.000 0.995 328 K CB 0.307 32.144 32.500 -1.105 0.000 0.917 328 K HN 0.292 nan 8.250 nan 0.000 0.481 329 P HA -0.030 nan 4.420 nan 0.000 0.272 329 P C 0.343 177.793 177.300 0.250 0.000 1.223 329 P CA -0.150 62.980 63.100 0.051 0.000 0.784 329 P CB 0.853 32.329 31.700 -0.374 0.000 0.923 330 T N -1.803 112.856 114.554 0.175 0.000 3.100 330 T HA 0.106 4.647 4.350 0.319 0.000 0.253 330 T C 0.525 175.295 174.700 0.117 0.000 1.118 330 T CA 0.341 62.553 62.100 0.188 0.000 1.058 330 T CB -0.030 68.930 68.868 0.153 0.000 0.953 330 T HN 0.564 nan 8.240 nan 0.000 0.515 331 K N 0.300 120.735 120.400 0.058 0.000 2.589 331 K HA 0.519 5.031 4.320 0.319 0.000 0.265 331 K C -2.188 174.367 176.600 -0.075 0.000 0.935 331 K CA -0.858 55.417 56.287 -0.020 0.000 0.850 331 K CB 1.604 34.087 32.500 -0.027 0.000 1.372 331 K HN 0.189 nan 8.250 nan 0.000 0.420 332 I N 4.917 125.414 120.570 -0.121 0.000 2.465 332 I HA 0.357 4.718 4.170 0.319 0.000 0.291 332 I C -0.429 175.555 176.117 -0.221 0.000 1.014 332 I CA -1.116 60.093 61.300 -0.151 0.000 1.093 332 I CB 1.750 39.641 38.000 -0.181 0.000 1.267 332 I HN 0.399 nan 8.210 nan 0.000 0.431 333 L N 4.695 125.780 121.223 -0.230 0.000 2.312 333 L HA 0.388 4.919 4.340 0.319 0.000 0.281 333 L C 0.774 177.439 176.870 -0.342 0.000 1.070 333 L CA -0.488 54.125 54.840 -0.377 0.000 0.805 333 L CB 1.534 43.327 42.059 -0.443 0.000 1.174 333 L HN 0.721 nan 8.230 nan 0.000 0.434 334 S N 3.044 118.432 115.700 -0.521 0.000 2.589 334 S HA 0.189 4.851 4.470 0.319 0.000 0.265 334 S C -1.540 172.787 174.600 -0.455 0.000 1.342 334 S CA -0.961 56.671 58.200 -0.947 0.000 1.005 334 S CB 0.527 62.612 63.200 -1.857 0.000 0.909 334 S HN 0.578 nan 8.310 nan 0.000 0.555 335 P HA -0.051 nan 4.420 nan 0.000 0.236 335 P C 0.510 177.815 177.300 0.008 0.000 1.172 335 P CA 0.875 63.908 63.100 -0.110 0.000 0.759 335 P CB -0.147 31.479 31.700 -0.124 0.000 0.843 336 E N -1.253 118.833 120.200 -0.189 0.000 2.358 336 E HA -0.110 4.432 4.350 0.319 0.000 0.195 336 E C 0.853 177.334 176.600 -0.199 0.000 1.010 336 E CA 0.678 56.953 56.400 -0.207 0.000 0.856 336 E CB -0.353 29.183 29.700 -0.274 0.000 0.795 336 E HN 0.406 nan 8.360 nan 0.000 0.504 337 Y N -1.011 119.230 120.300 -0.098 0.000 2.466 337 Y HA 0.158 4.898 4.550 0.317 0.000 0.272 337 Y C 0.546 176.536 175.900 0.151 0.000 1.169 337 Y CA -0.140 57.935 58.100 -0.041 0.000 1.285 337 Y CB 0.830 39.157 38.460 -0.221 0.000 1.078 337 Y HN -0.004 nan 8.280 nan 0.000 0.523 338 C N 1.143 120.621 119.300 0.296 0.000 2.706 338 C HA 0.100 4.751 4.460 0.319 0.000 0.283 338 C C -0.657 174.643 174.990 0.517 0.000 0.856 338 C CA -1.175 58.098 59.018 0.425 0.000 0.951 338 C CB -1.355 26.667 27.740 0.470 0.000 1.635 338 C HN 0.553 nan 8.230 nan 0.000 0.692 339 W N 2.552 123.860 121.300 0.013 0.000 2.313 339 W HA 0.462 5.307 4.660 0.309 0.000 0.328 339 W C -0.607 175.490 176.519 -0.703 0.000 1.197 339 W CA 0.309 57.446 57.345 -0.345 0.000 1.235 339 W CB 1.115 30.290 29.460 -0.474 0.000 1.158 339 W HN 0.576 nan 8.180 nan 0.000 0.578 340 D N 4.114 123.181 120.400 -2.223 0.000 2.473 340 D HA 0.096 4.927 4.640 0.319 0.000 0.226 340 D C 0.530 176.013 176.300 -1.362 0.000 1.089 340 D CA -0.393 52.480 54.000 -1.877 0.000 0.883 340 D CB -0.024 39.474 40.800 -2.170 0.000 1.029 340 D HN 0.329 nan 8.370 nan 0.000 0.517 341 Y N 1.349 121.343 120.300 -0.510 0.000 2.446 341 Y HA -0.254 4.493 4.550 0.327 0.000 0.287 341 Y C 2.042 177.888 175.900 -0.089 0.000 1.159 341 Y CA 1.013 59.065 58.100 -0.079 0.000 1.297 341 Y CB -0.129 38.370 38.460 0.063 0.000 0.974 341 Y HN 0.600 nan 8.280 nan 0.000 0.557 342 H N 0.263 119.256 119.070 -0.129 0.000 2.456 342 H HA -0.146 4.601 4.556 0.317 0.000 0.296 342 H C 1.797 177.056 175.328 -0.114 0.000 1.079 342 H CA 1.723 57.745 56.048 -0.043 0.000 1.322 342 H CB -0.362 29.426 29.762 0.043 0.000 1.388 342 H HN 0.359 nan 8.280 nan 0.000 0.538 343 I N -0.569 119.677 120.570 -0.539 0.000 2.546 343 I HA 0.021 4.382 4.170 0.319 0.000 0.255 343 I C 1.643 177.642 176.117 -0.197 0.000 1.163 343 I CA 0.710 61.602 61.300 -0.681 0.000 1.457 343 I CB -0.367 36.950 38.000 -1.139 0.000 1.092 343 I HN 0.573 nan 8.210 nan 0.000 0.434 344 G N 1.055 109.872 108.800 0.030 0.000 2.384 344 G HA2 -0.107 4.045 3.960 0.319 0.000 0.200 344 G HA3 -0.107 4.045 3.960 0.319 0.000 0.200 344 G C -1.206 173.907 174.900 0.354 0.000 1.205 344 G CA -0.502 44.689 45.100 0.152 0.000 1.116 344 G HN 0.032 nan 8.290 nan 0.000 0.547 345 L N 2.390 123.718 121.223 0.176 0.000 2.534 345 L HA 0.563 5.094 4.340 0.319 0.000 0.259 345 L C -1.750 175.070 176.870 -0.084 0.000 1.108 345 L CA -1.040 53.809 54.840 0.015 0.000 0.905 345 L CB 1.111 43.198 42.059 0.047 0.000 1.138 345 L HN 0.728 nan 8.230 nan 0.000 0.475 346 P HA 0.319 nan 4.420 nan 0.000 0.275 346 P C 0.660 177.881 177.300 -0.131 0.000 1.266 346 P CA -0.144 62.900 63.100 -0.093 0.000 0.793 346 P CB 0.975 32.657 31.700 -0.030 0.000 1.074 347 A N 0.711 123.484 122.820 -0.077 0.000 1.892 347 A HA -0.227 4.285 4.320 0.319 0.000 0.218 347 A C 1.809 179.338 177.584 -0.092 0.000 1.188 347 A CA 2.144 54.135 52.037 -0.077 0.000 0.631 347 A CB -1.285 17.681 19.000 -0.056 0.000 0.822 347 A HN 0.583 nan 8.150 nan 0.000 0.447 348 D N -0.102 120.258 120.400 -0.066 0.000 2.182 348 D HA -0.093 4.739 4.640 0.319 0.000 0.201 348 D C 0.484 176.754 176.300 -0.050 0.000 0.986 348 D CA 0.724 54.701 54.000 -0.039 0.000 0.847 348 D CB -0.240 40.632 40.800 0.118 0.000 0.942 348 D HN 0.292 nan 8.370 nan 0.000 0.467 349 I N 2.345 122.766 120.570 -0.249 0.000 2.260 349 I HA 0.020 4.382 4.170 0.319 0.000 0.297 349 I C 1.378 177.343 176.117 -0.254 0.000 1.143 349 I CA -0.169 60.890 61.300 -0.401 0.000 1.271 349 I CB 0.696 38.114 38.000 -0.970 0.000 1.461 349 I HN -0.228 nan 8.210 nan 0.000 0.530 350 K N 3.908 124.233 120.400 -0.126 0.000 1.995 350 K HA 0.093 4.605 4.320 0.319 0.000 0.207 350 K C 0.445 176.990 176.600 -0.092 0.000 1.041 350 K CA 0.973 57.209 56.287 -0.086 0.000 0.942 350 K CB 0.092 32.574 32.500 -0.030 0.000 0.731 350 K HN 0.331 nan 8.250 nan 0.000 0.439 351 L N 1.357 122.524 121.223 -0.093 0.000 2.415 351 L HA 0.273 4.804 4.340 0.319 0.000 0.268 351 L C -1.206 175.573 176.870 -0.152 0.000 0.984 351 L CA -0.559 54.227 54.840 -0.090 0.000 0.853 351 L CB 1.761 43.791 42.059 -0.048 0.000 1.215 351 L HN -0.215 nan 8.230 nan 0.000 0.419 352 V N 6.198 126.032 119.914 -0.133 0.000 2.485 352 V HA 0.070 4.382 4.120 0.319 0.000 0.287 352 V C 0.951 176.970 176.094 -0.126 0.000 1.022 352 V CA 0.071 62.285 62.300 -0.144 0.000 1.067 352 V CB 0.653 32.428 31.823 -0.080 0.000 0.967 352 V HN 0.761 nan 8.190 nan 0.000 0.479 353 K N 3.652 123.927 120.400 -0.209 0.000 2.242 353 K HA 0.315 4.827 4.320 0.319 0.000 0.200 353 K C 0.289 176.929 176.600 0.067 0.000 1.050 353 K CA 0.649 56.855 56.287 -0.135 0.000 0.981 353 K CB 0.218 32.488 32.500 -0.383 0.000 0.795 353 K HN 0.692 nan 8.250 nan 0.000 0.477 354 M N -0.268 119.360 119.600 0.048 0.000 2.413 354 M HA 0.322 4.994 4.480 0.319 0.000 0.287 354 M C -1.657 174.693 176.300 0.083 0.000 1.186 354 M CA -0.400 54.917 55.300 0.028 0.000 0.927 354 M CB 2.187 34.734 32.600 -0.088 0.000 1.715 354 M HN 0.046 nan 8.290 nan 0.000 0.478 355 S N 1.862 117.628 115.700 0.110 0.000 2.634 355 S HA 0.796 5.458 4.470 0.319 0.000 0.296 355 S C -1.568 173.230 174.600 0.330 0.000 1.104 355 S CA -0.755 57.552 58.200 0.178 0.000 0.920 355 S CB 0.944 64.232 63.200 0.148 0.000 1.111 355 S HN 0.709 nan 8.310 nan 0.000 0.493 356 W N 1.362 122.652 121.300 -0.017 0.000 2.184 356 W HA 0.440 5.304 4.660 0.339 0.000 0.338 356 W C 0.839 177.370 176.519 0.021 0.000 1.257 356 W CA -0.841 56.505 57.345 0.001 0.000 1.243 356 W CB 0.090 29.558 29.460 0.013 0.000 1.122 356 W HN 0.570 nan 8.180 nan 0.000 0.585 357 Q N 0.647 120.553 119.800 0.177 0.000 2.299 357 Q HA 0.045 4.576 4.340 0.319 0.000 0.246 357 Q C 0.602 176.681 176.000 0.130 0.000 0.935 357 Q CA 0.022 55.884 55.803 0.099 0.000 0.887 357 Q CB 1.288 29.965 28.738 -0.101 0.000 1.223 357 Q HN 0.474 nan 8.270 nan 0.000 0.439 358 T N 2.478 117.112 114.554 0.133 0.000 4.210 358 T HA 0.041 4.583 4.350 0.319 0.000 0.229 358 T C 0.450 175.200 174.700 0.084 0.000 0.813 358 T CA -0.280 61.880 62.100 0.101 0.000 0.888 358 T CB -0.685 68.229 68.868 0.077 0.000 1.327 358 T HN 0.397 nan 8.240 nan 0.000 0.739 359 K N 0.000 120.454 120.400 0.090 0.000 2.780 359 K HA 0.000 4.512 4.320 0.319 0.000 0.191 359 K CA 0.000 56.346 56.287 0.099 0.000 0.838 359 K CB 0.000 32.529 32.500 0.049 0.000 1.064 359 K HN 0.000 nan 8.250 nan 0.000 0.543