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 2vs5_1_B 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 AQWHDQSHLN 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 0.000 176.612 176.600 0.020 0.000 0.988 82 K CA 0.000 56.326 56.287 0.065 0.000 0.838 82 K CB 0.000 32.534 32.500 0.057 0.000 1.064 83 L N 1.817 123.009 121.223 -0.052 0.000 2.319 83 L HA 0.402 4.742 4.340 0.000 0.000 0.280 83 L C -0.583 176.267 176.870 -0.034 0.000 1.099 83 L CA 0.469 55.208 54.840 -0.168 0.000 0.828 83 L CB 0.443 42.123 42.059 -0.631 0.000 1.150 83 L HN 0.580 nan 8.230 nan 0.000 0.442 84 K N 2.860 123.276 120.400 0.028 0.000 2.238 84 K HA 0.346 4.666 4.320 0.000 0.000 0.239 84 K C 0.484 177.154 176.600 0.116 0.000 0.987 84 K CA -0.693 55.636 56.287 0.070 0.000 0.857 84 K CB 1.504 34.030 32.500 0.044 0.000 1.154 84 K HN 0.484 nan 8.250 nan 0.000 0.439 85 L N 1.522 122.794 121.223 0.081 0.000 1.997 85 L HA -0.240 4.100 4.340 0.000 0.000 0.216 85 L C 1.696 178.405 176.870 -0.269 0.000 1.074 85 L CA 2.452 57.248 54.840 -0.074 0.000 0.763 85 L CB -0.901 41.129 42.059 -0.049 0.000 0.890 85 L HN 0.859 nan 8.230 nan 0.000 0.434 86 S N -1.942 113.700 115.700 -0.097 0.000 2.500 86 S HA -0.164 4.306 4.470 0.000 0.000 0.239 86 S C 1.586 176.152 174.600 -0.057 0.000 0.989 86 S CA 1.058 59.210 58.200 -0.081 0.000 0.951 86 S CB -0.782 62.407 63.200 -0.018 0.000 0.759 86 S HN 0.541 nan 8.310 nan 0.000 0.523 87 D N 0.880 121.277 120.400 -0.005 0.000 2.269 87 D HA -0.010 4.630 4.640 0.000 0.000 0.208 87 D C 1.520 177.922 176.300 0.169 0.000 0.963 87 D CA 1.172 55.219 54.000 0.079 0.000 0.864 87 D CB -0.097 40.765 40.800 0.104 0.000 0.936 87 D HN 0.898 nan 8.370 nan 0.000 0.505 88 W N -1.493 119.854 121.300 0.079 0.000 2.340 88 W HA 0.274 4.934 4.660 0.000 0.000 0.250 88 W C -0.525 176.137 176.519 0.239 0.000 0.952 88 W CA -0.469 56.953 57.345 0.128 0.000 1.219 88 W CB -0.070 29.451 29.460 0.101 0.000 0.921 88 W HN -0.281 nan 8.180 nan 0.000 0.603 89 F N 4.255 123.648 119.950 -0.927 0.000 2.444 89 F HA 0.525 5.052 4.527 0.000 0.000 0.342 89 F C -0.660 174.911 175.800 -0.382 0.000 1.121 89 F CA -1.404 56.072 58.000 -0.874 0.000 0.997 89 F CB 1.204 39.303 39.000 -1.501 0.000 1.130 89 F HN -0.217 nan 8.300 nan 0.000 0.454 90 N N 7.938 126.181 118.700 -0.760 0.000 2.664 90 N HA 0.334 5.074 4.740 0.000 0.000 0.257 90 N C -2.225 172.833 175.510 -0.753 0.000 1.108 90 N CA -2.356 50.381 53.050 -0.522 0.000 0.822 90 N CB 1.673 40.030 38.487 -0.216 0.000 1.199 90 N HN 0.250 nan 8.380 nan 0.000 0.529 91 P HA -0.088 nan 4.420 nan 0.000 0.220 91 P C 1.031 177.989 177.300 -0.571 0.000 1.148 91 P CA 0.884 63.492 63.100 -0.820 0.000 0.803 91 P CB -0.007 31.286 31.700 -0.678 0.000 0.782 92 F N 0.859 120.648 119.950 -0.268 0.000 2.494 92 F HA -0.067 4.460 4.527 0.000 0.000 0.298 92 F C 2.063 177.759 175.800 -0.174 0.000 1.106 92 F CA 0.814 58.704 58.000 -0.183 0.000 1.452 92 F CB -0.653 38.259 39.000 -0.147 0.000 1.085 92 F HN -0.129 nan 8.300 nan 0.000 0.569 93 K N 0.095 120.443 120.400 -0.087 0.000 2.432 93 K HA 0.073 4.393 4.320 0.000 0.000 0.196 93 K C 0.384 176.910 176.600 -0.123 0.000 1.038 93 K CA 0.549 56.780 56.287 -0.094 0.000 0.986 93 K CB 0.048 32.476 32.500 -0.120 0.000 0.782 93 K HN 0.117 nan 8.250 nan 0.000 0.485 94 R N 0.982 121.374 120.500 -0.179 0.000 2.644 94 R HA 0.162 4.502 4.340 0.000 0.000 0.271 94 R C -2.178 173.965 176.300 -0.262 0.000 1.687 94 R CA -1.389 54.573 56.100 -0.230 0.000 1.655 94 R CB 0.785 30.918 30.300 -0.279 0.000 1.285 94 R HN -0.042 nan 8.270 nan 0.000 0.643 95 P HA -0.094 nan 4.420 nan 0.000 0.237 95 P C 0.661 177.865 177.300 -0.160 0.000 1.178 95 P CA 0.842 63.848 63.100 -0.158 0.000 0.766 95 P CB 0.515 32.172 31.700 -0.073 0.000 0.876 96 E N 0.767 120.849 120.200 -0.198 0.000 2.465 96 E HA 0.077 4.428 4.350 0.000 0.000 0.191 96 E C 0.479 176.939 176.600 -0.234 0.000 1.053 96 E CA -0.068 56.224 56.400 -0.179 0.000 0.869 96 E CB -0.383 29.224 29.700 -0.156 0.000 0.977 96 E HN 0.152 nan 8.360 nan 0.000 0.483 97 V N -2.871 116.834 119.914 -0.348 0.000 3.181 97 V HA 0.517 4.637 4.120 0.000 0.000 0.308 97 V C -0.038 175.916 176.094 -0.233 0.000 1.214 97 V CA -1.305 60.753 62.300 -0.403 0.000 1.053 97 V CB 1.753 32.899 31.823 -1.129 0.000 1.069 97 V HN -0.168 nan 8.190 nan 0.000 0.441 98 V N 2.429 122.355 119.914 0.020 0.000 2.446 98 V HA 0.278 4.398 4.120 0.000 0.000 0.276 98 V C 1.537 177.763 176.094 0.221 0.000 1.030 98 V CA 1.043 63.439 62.300 0.160 0.000 1.033 98 V CB 0.404 32.430 31.823 0.339 0.000 0.993 98 V HN 1.221 nan 8.190 nan 0.000 0.477 99 T N 1.240 115.869 114.554 0.125 0.000 3.010 99 T HA 0.403 4.753 4.350 0.000 0.000 0.257 99 T C 0.255 175.091 174.700 0.228 0.000 1.020 99 T CA -0.149 62.099 62.100 0.248 0.000 0.938 99 T CB 0.384 69.310 68.868 0.096 0.000 1.049 99 T HN 0.334 nan 8.240 nan 0.000 0.522 100 M N 2.986 122.638 119.600 0.086 0.000 2.277 100 M HA 0.350 4.830 4.480 0.000 0.000 0.282 100 M C -0.413 175.840 176.300 -0.079 0.000 1.074 100 M CA -0.466 54.826 55.300 -0.013 0.000 0.954 100 M CB 2.130 34.727 32.600 -0.005 0.000 1.672 100 M HN 0.314 nan 8.290 nan 0.000 0.471 101 T N -0.832 113.556 114.554 -0.277 0.000 2.788 101 T HA 0.303 4.653 4.350 0.000 0.000 0.287 101 T C 1.178 175.688 174.700 -0.318 0.000 1.007 101 T CA -0.444 61.393 62.100 -0.437 0.000 1.005 101 T CB 0.979 68.984 68.868 -1.438 0.000 1.012 101 T HN 0.844 nan 8.240 nan 0.000 0.530 102 K N -0.303 120.011 120.400 -0.143 0.000 2.209 102 K HA -0.097 4.223 4.320 0.000 0.000 0.204 102 K C 1.407 178.101 176.600 0.156 0.000 1.048 102 K CA 1.243 57.572 56.287 0.070 0.000 0.940 102 K CB -0.490 32.125 32.500 0.191 0.000 0.729 102 K HN 0.895 nan 8.250 nan 0.000 0.451 103 W N 1.324 122.698 121.300 0.122 0.000 3.400 103 W HA 0.399 5.059 4.660 0.000 0.000 0.347 103 W C -0.691 175.881 176.519 0.090 0.000 1.218 103 W CA -0.865 56.539 57.345 0.099 0.000 1.837 103 W CB 0.446 29.967 29.460 0.102 0.000 1.067 103 W HN -0.129 nan 8.180 nan 0.000 0.701 104 K N -0.643 119.697 120.400 -0.101 0.000 3.230 104 K HA -0.215 4.105 4.320 0.000 0.000 0.285 104 K C 0.097 176.620 176.600 -0.127 0.000 1.196 104 K CA 1.267 57.506 56.287 -0.080 0.000 0.838 104 K CB -2.219 30.305 32.500 0.040 0.000 1.262 104 K HN 0.507 nan 8.250 nan 0.000 0.492 105 A N 1.598 124.211 122.820 -0.344 0.000 2.306 105 A HA 0.613 4.933 4.320 0.000 0.000 0.314 105 A C -2.042 175.390 177.584 -0.254 0.000 1.164 105 A CA -1.340 50.568 52.037 -0.215 0.000 0.822 105 A CB 0.715 19.634 19.000 -0.135 0.000 1.130 105 A HN -0.029 nan 8.150 nan 0.000 0.496 106 P HA 0.266 nan 4.420 nan 0.000 0.279 106 P C -0.775 176.355 177.300 -0.282 0.000 1.239 106 P CA -0.083 62.737 63.100 -0.466 0.000 0.789 106 P CB 1.261 32.297 31.700 -1.105 0.000 0.933 107 V N 4.244 124.103 119.914 -0.092 0.000 2.313 107 V HA 0.092 4.212 4.120 0.000 0.000 0.278 107 V C 0.489 176.695 176.094 0.187 0.000 1.017 107 V CA -0.768 61.532 62.300 0.000 0.000 0.823 107 V CB 1.466 33.359 31.823 0.116 0.000 1.010 107 V HN 0.273 nan 8.190 nan 0.000 0.443 108 V N 5.142 125.075 119.914 0.031 0.000 2.446 108 V HA 0.197 4.317 4.120 0.000 0.000 0.276 108 V C -0.321 175.903 176.094 0.216 0.000 1.030 108 V CA -0.100 62.349 62.300 0.247 0.000 1.033 108 V CB -0.118 31.755 31.823 0.084 0.000 0.993 108 V HN 0.822 nan 8.190 nan 0.000 0.477 109 W N 2.078 123.603 121.300 0.375 0.000 2.706 109 W HA 0.560 5.220 4.660 -0.000 0.000 0.346 109 W C 0.230 176.926 176.519 0.294 0.000 1.071 109 W CA -0.991 56.509 57.345 0.259 0.000 1.206 109 W CB 1.063 30.589 29.460 0.111 0.000 1.413 109 W HN 0.481 nan 8.180 nan 0.000 0.542 110 E N 0.790 121.249 120.200 0.431 0.000 2.465 110 E HA 0.329 4.679 4.350 0.000 0.000 0.260 110 E C 1.075 177.720 176.600 0.075 0.000 0.980 110 E CA 2.025 58.572 56.400 0.246 0.000 0.927 110 E CB 0.308 30.072 29.700 0.106 0.000 0.934 110 E HN 0.671 nan 8.360 nan 0.000 0.459 111 G N 2.913 111.612 108.800 -0.169 0.000 2.254 111 G HA2 -0.333 3.627 3.960 0.000 0.000 0.225 111 G HA3 -0.333 3.627 3.960 0.000 0.000 0.225 111 G C 1.008 175.800 174.900 -0.179 0.000 1.003 111 G CA 0.788 45.780 45.100 -0.181 0.000 0.622 111 G HN 0.878 nan 8.290 nan 0.000 0.507 112 T N -1.426 113.083 114.554 -0.074 0.000 3.065 112 T HA 0.469 4.819 4.350 0.000 0.000 0.252 112 T C 0.895 175.621 174.700 0.044 0.000 1.099 112 T CA 1.072 63.105 62.100 -0.111 0.000 1.063 112 T CB -0.109 68.702 68.868 -0.095 0.000 0.948 112 T HN 1.321 nan 8.240 nan 0.000 0.506 113 Y N 0.047 120.497 120.300 0.249 0.000 2.487 113 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 113 Y C -0.432 175.643 175.900 0.291 0.000 1.076 113 Y CA -2.379 55.969 58.100 0.414 0.000 1.115 113 Y CB 0.859 39.649 38.460 0.549 0.000 1.235 113 Y HN -0.145 nan 8.280 nan 0.000 0.468 114 N N 2.874 121.896 118.700 0.537 0.000 2.707 114 N HA 0.180 4.920 4.740 0.000 0.000 0.235 114 N C 0.515 176.280 175.510 0.425 0.000 1.028 114 N CA -0.337 52.925 53.050 0.353 0.000 0.906 114 N CB 0.706 39.358 38.487 0.274 0.000 1.131 114 N HN 0.984 nan 8.380 nan 0.000 0.509 115 R N 2.557 123.336 120.500 0.464 0.000 2.115 115 R HA -0.033 4.307 4.340 0.000 0.000 0.230 115 R C 1.607 178.048 176.300 0.235 0.000 1.111 115 R CA 1.527 57.835 56.100 0.347 0.000 0.976 115 R CB 0.104 30.616 30.300 0.354 0.000 0.870 115 R HN 0.547 nan 8.270 nan 0.000 0.445 116 A N 0.310 123.252 122.820 0.203 0.000 1.865 116 A HA -0.137 4.183 4.320 0.000 0.000 0.217 116 A C 2.223 179.900 177.584 0.156 0.000 1.191 116 A CA 1.714 53.844 52.037 0.154 0.000 0.623 116 A CB -0.733 18.339 19.000 0.120 0.000 0.826 116 A HN 0.211 nan 8.150 nan 0.000 0.444 117 V N 0.114 120.127 119.914 0.166 0.000 2.332 117 V HA -0.270 3.850 4.120 0.000 0.000 0.248 117 V C 2.572 178.758 176.094 0.154 0.000 1.055 117 V CA 2.044 64.437 62.300 0.154 0.000 1.038 117 V CB -0.709 31.216 31.823 0.170 0.000 0.651 117 V HN 0.560 nan 8.190 nan 0.000 0.450 118 L N -0.643 120.677 121.223 0.161 0.000 2.109 118 L HA -0.129 4.211 4.340 0.000 0.000 0.207 118 L C 2.390 179.416 176.870 0.259 0.000 1.086 118 L CA 1.358 56.276 54.840 0.130 0.000 0.760 118 L CB -0.721 41.384 42.059 0.076 0.000 0.910 118 L HN 0.319 nan 8.230 nan 0.000 0.437 119 D N 0.062 120.623 120.400 0.267 0.000 2.123 119 D HA -0.209 4.431 4.640 0.000 0.000 0.196 119 D C 1.880 178.349 176.300 0.282 0.000 0.992 119 D CA 1.347 55.559 54.000 0.353 0.000 0.833 119 D CB -0.210 40.743 40.800 0.255 0.000 0.954 119 D HN 0.236 nan 8.370 nan 0.000 0.455 120 N N -0.226 118.586 118.700 0.185 0.000 2.058 120 N HA -0.221 4.520 4.740 0.000 0.000 0.191 120 N C 1.846 177.432 175.510 0.125 0.000 1.037 120 N CA 1.074 54.203 53.050 0.133 0.000 0.848 120 N CB -0.542 38.011 38.487 0.110 0.000 1.021 120 N HN 0.165 nan 8.380 nan 0.000 0.422 121 Y N 0.148 120.439 120.300 -0.014 0.000 2.069 121 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 121 Y C 1.798 177.627 175.900 -0.120 0.000 1.175 121 Y CA 2.096 60.118 58.100 -0.130 0.000 1.134 121 Y CB -0.908 37.367 38.460 -0.308 0.000 0.965 121 Y HN 0.250 nan 8.280 nan 0.000 0.498 122 Y N -0.672 119.603 120.300 -0.041 0.000 2.314 122 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 122 Y C 2.625 178.526 175.900 0.002 0.000 1.129 122 Y CA 0.633 58.660 58.100 -0.121 0.000 1.201 122 Y CB -0.600 37.798 38.460 -0.102 0.000 0.999 122 Y HN 0.250 nan 8.280 nan 0.000 0.541 123 A N 0.719 123.704 122.820 0.275 0.000 1.902 123 A HA -0.196 4.124 4.320 0.000 0.000 0.217 123 A C 2.109 179.728 177.584 0.058 0.000 1.181 123 A CA 1.582 53.724 52.037 0.175 0.000 0.623 123 A CB -0.402 18.653 19.000 0.092 0.000 0.818 123 A HN 0.331 nan 8.150 nan 0.000 0.443 124 K N -0.289 120.112 120.400 0.001 0.000 2.280 124 K HA -0.127 4.193 4.320 0.000 0.000 0.202 124 K C 1.850 178.414 176.600 -0.060 0.000 1.047 124 K CA 1.218 57.483 56.287 -0.037 0.000 0.942 124 K CB -0.143 32.324 32.500 -0.055 0.000 0.739 124 K HN 0.641 nan 8.250 nan 0.000 0.457 125 Q N 0.594 120.342 119.800 -0.086 0.000 2.354 125 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 125 Q C -0.245 175.762 176.000 0.011 0.000 0.933 125 Q CA 0.154 55.917 55.803 -0.067 0.000 0.901 125 Q CB 0.200 28.882 28.738 -0.094 0.000 1.007 125 Q HN 0.163 nan 8.270 nan 0.000 0.495 126 K N 1.402 121.831 120.400 0.048 0.000 3.393 126 K HA -0.161 4.160 4.320 0.000 0.000 0.272 126 K C -0.110 176.533 176.600 0.071 0.000 1.004 126 K CA 0.167 56.490 56.287 0.061 0.000 0.764 126 K CB -2.050 30.467 32.500 0.028 0.000 1.373 126 K HN 0.417 nan 8.250 nan 0.000 0.458 127 I N -2.691 117.944 120.570 0.109 0.000 2.764 127 I HA 0.349 4.519 4.170 0.000 0.000 0.294 127 I C 0.261 176.416 176.117 0.063 0.000 1.045 127 I CA -0.181 61.170 61.300 0.085 0.000 1.340 127 I CB 1.428 39.488 38.000 0.100 0.000 1.436 127 I HN -0.046 nan 8.210 nan 0.000 0.567 128 T N 4.049 118.631 114.554 0.047 0.000 2.848 128 T HA 0.534 4.885 4.350 0.000 0.000 0.285 128 T C -0.528 174.205 174.700 0.055 0.000 0.995 128 T CA -0.419 61.702 62.100 0.035 0.000 0.970 128 T CB 1.777 70.665 68.868 0.033 0.000 0.976 128 T HN 0.441 nan 8.240 nan 0.000 0.441 129 V N 2.575 122.513 119.914 0.039 0.000 2.459 129 V HA 0.800 4.920 4.120 0.000 0.000 0.295 129 V C 0.728 176.924 176.094 0.169 0.000 1.029 129 V CA -0.681 61.686 62.300 0.112 0.000 0.874 129 V CB 1.790 33.626 31.823 0.022 0.000 0.985 129 V HN 1.008 nan 8.190 nan 0.000 0.438 130 G N 2.987 111.952 108.800 0.274 0.000 2.434 130 G HA2 0.702 4.662 3.960 0.000 0.000 0.330 130 G HA3 0.702 4.662 3.960 0.000 0.000 0.330 130 G C -1.554 173.601 174.900 0.426 0.000 1.155 130 G CA -0.529 44.782 45.100 0.351 0.000 0.917 130 G HN 0.625 nan 8.290 nan 0.000 0.493 131 L N 1.034 122.498 121.223 0.402 0.000 2.528 131 L HA 0.579 4.919 4.340 0.000 0.000 0.267 131 L C 0.250 177.354 176.870 0.390 0.000 0.961 131 L CA -0.446 54.599 54.840 0.342 0.000 0.866 131 L CB 1.854 44.019 42.059 0.176 0.000 1.248 131 L HN 0.766 nan 8.230 nan 0.000 0.404 132 T N 1.723 116.442 114.554 0.274 0.000 2.907 132 T HA 0.800 5.150 4.350 0.000 0.000 0.284 132 T C -0.606 174.152 174.700 0.096 0.000 1.004 132 T CA -0.731 61.484 62.100 0.193 0.000 1.063 132 T CB 1.784 70.712 68.868 0.100 0.000 0.992 132 T HN 0.777 nan 8.240 nan 0.000 0.483 133 V N 2.910 122.817 119.914 -0.010 0.000 2.852 133 V HA 0.603 4.723 4.120 0.000 0.000 0.300 133 V C -2.034 173.979 176.094 -0.135 0.000 1.205 133 V CA -1.051 61.184 62.300 -0.108 0.000 0.940 133 V CB 1.550 33.139 31.823 -0.389 0.000 1.047 133 V HN 0.902 nan 8.190 nan 0.000 0.429 134 F N 4.749 124.594 119.950 -0.175 0.000 2.443 134 F HA 0.877 5.404 4.527 0.000 0.000 0.335 134 F C 0.568 176.305 175.800 -0.106 0.000 1.104 134 F CA -0.257 57.673 58.000 -0.117 0.000 1.013 134 F CB 2.200 41.135 39.000 -0.109 0.000 1.136 134 F HN 0.694 nan 8.300 nan 0.000 0.470 135 A N 3.132 126.006 122.820 0.091 0.000 2.569 135 A HA 0.718 5.038 4.320 0.000 0.000 0.282 135 A C -1.651 175.980 177.584 0.078 0.000 1.165 135 A CA -0.544 51.553 52.037 0.101 0.000 0.747 135 A CB 0.580 19.630 19.000 0.082 0.000 1.215 135 A HN 0.502 nan 8.150 nan 0.000 0.431 136 V N 2.416 122.359 119.914 0.049 0.000 2.495 136 V HA 0.808 4.928 4.120 0.000 0.000 0.298 136 V C 1.102 177.218 176.094 0.036 0.000 1.031 136 V CA 0.718 63.032 62.300 0.024 0.000 0.871 136 V CB 0.881 32.702 31.823 -0.004 0.000 0.988 136 V HN 2.138 nan 8.190 nan 0.000 0.432 137 G N 4.913 113.737 108.800 0.041 0.000 2.550 137 G HA2 -0.261 3.699 3.960 0.000 0.000 0.277 137 G HA3 -0.261 3.699 3.960 0.000 0.000 0.277 137 G C 0.941 175.866 174.900 0.040 0.000 1.190 137 G CA 0.591 45.718 45.100 0.044 0.000 0.971 137 G HN 0.622 nan 8.290 nan 0.000 0.559 138 R N -0.635 119.880 120.500 0.025 0.000 2.139 138 R HA -0.097 4.243 4.340 0.000 0.000 0.243 138 R C 2.412 178.547 176.300 -0.274 0.000 1.145 138 R CA 2.106 58.068 56.100 -0.231 0.000 0.976 138 R CB -0.511 29.598 30.300 -0.318 0.000 0.866 138 R HN 0.680 nan 8.270 nan 0.000 0.449 139 Y N 0.580 120.807 120.300 -0.122 0.000 2.384 139 Y HA -0.190 4.360 4.550 0.001 0.000 0.289 139 Y C 2.313 178.245 175.900 0.053 0.000 1.152 139 Y CA 0.502 58.654 58.100 0.086 0.000 1.258 139 Y CB -0.230 38.356 38.460 0.211 0.000 0.979 139 Y HN 0.034 nan 8.280 nan 0.000 0.549 140 I N 0.386 121.031 120.570 0.125 0.000 2.090 140 I HA -0.289 3.881 4.170 0.000 0.000 0.236 140 I C 2.559 178.696 176.117 0.034 0.000 1.064 140 I CA 1.783 63.126 61.300 0.072 0.000 1.324 140 I CB -0.474 37.544 38.000 0.030 0.000 1.044 140 I HN 0.317 nan 8.210 nan 0.000 0.399 141 E N 0.740 120.921 120.200 -0.031 0.000 2.274 141 E HA -0.224 4.126 4.350 0.000 0.000 0.194 141 E C 1.724 178.352 176.600 0.046 0.000 0.996 141 E CA 1.450 57.851 56.400 0.003 0.000 0.840 141 E CB -0.666 29.037 29.700 0.004 0.000 0.772 141 E HN 0.672 nan 8.360 nan 0.000 0.491 142 H N -1.413 117.515 119.070 -0.237 0.000 2.448 142 H HA 0.054 4.610 4.556 0.000 0.000 0.292 142 H C 0.778 175.753 175.328 -0.589 0.000 1.035 142 H CA 1.311 57.025 56.048 -0.557 0.000 1.349 142 H CB 0.256 29.402 29.762 -1.028 0.000 1.425 142 H HN 0.222 nan 8.280 nan 0.000 0.539 143 Y N -1.892 118.484 120.300 0.126 0.000 2.476 143 Y HA 0.024 4.574 4.550 0.000 0.000 0.274 143 Y C 1.783 177.764 175.900 0.134 0.000 1.120 143 Y CA -0.379 57.786 58.100 0.109 0.000 1.214 143 Y CB 0.229 38.736 38.460 0.079 0.000 1.285 143 Y HN -0.034 nan 8.280 nan 0.000 0.520 144 L N 1.563 122.939 121.223 0.254 0.000 2.012 144 L HA -0.216 4.124 4.340 0.000 0.000 0.210 144 L C 2.283 179.270 176.870 0.195 0.000 1.073 144 L CA 2.159 57.114 54.840 0.192 0.000 0.748 144 L CB -0.525 41.600 42.059 0.109 0.000 0.891 144 L HN 0.329 nan 8.230 nan 0.000 0.431 145 E N -0.868 119.417 120.200 0.141 0.000 2.051 145 E HA -0.282 4.068 4.350 0.000 0.000 0.192 145 E C 2.144 178.819 176.600 0.124 0.000 0.991 145 E CA 1.517 57.983 56.400 0.110 0.000 0.799 145 E CB -0.143 29.603 29.700 0.077 0.000 0.748 145 E HN 0.627 nan 8.360 nan 0.000 0.449 146 E N -0.568 119.727 120.200 0.159 0.000 2.077 146 E HA -0.186 4.164 4.350 0.000 0.000 0.193 146 E C 1.824 178.535 176.600 0.185 0.000 0.989 146 E CA 0.951 57.447 56.400 0.160 0.000 0.800 146 E CB -0.163 29.647 29.700 0.184 0.000 0.746 146 E HN 0.278 nan 8.360 nan 0.000 0.452 147 F N 1.186 121.195 119.950 0.098 0.000 2.051 147 F HA -0.213 4.314 4.527 0.000 0.000 0.296 147 F C 1.931 177.752 175.800 0.035 0.000 1.122 147 F CA 1.477 59.528 58.000 0.085 0.000 1.201 147 F CB -0.257 38.773 39.000 0.050 0.000 0.978 147 F HN -0.049 nan 8.300 nan 0.000 0.472 148 L N -0.475 120.810 121.223 0.103 0.000 2.046 148 L HA -0.241 4.099 4.340 0.000 0.000 0.208 148 L C 2.366 179.101 176.870 -0.224 0.000 1.077 148 L CA 1.851 56.582 54.840 -0.183 0.000 0.747 148 L CB -1.248 40.776 42.059 -0.057 0.000 0.896 148 L HN 0.184 nan 8.230 nan 0.000 0.432 149 T N -0.677 113.834 114.554 -0.071 0.000 2.746 149 T HA -0.171 4.179 4.350 0.000 0.000 0.267 149 T C 2.131 176.790 174.700 -0.068 0.000 1.039 149 T CA 1.678 63.747 62.100 -0.051 0.000 1.142 149 T CB -0.200 68.672 68.868 0.007 0.000 0.866 149 T HN 0.565 nan 8.240 nan 0.000 0.444 150 S N 1.807 117.493 115.700 -0.024 0.000 2.387 150 S HA 0.093 4.563 4.470 0.000 0.000 0.226 150 S C 2.448 176.998 174.600 -0.083 0.000 1.026 150 S CA 0.813 59.059 58.200 0.078 0.000 0.972 150 S CB -0.588 62.761 63.200 0.249 0.000 0.814 150 S HN 0.476 nan 8.310 nan 0.000 0.477 151 A N 2.695 125.308 122.820 -0.345 0.000 1.933 151 A HA -0.113 4.207 4.320 0.000 0.000 0.218 151 A C 2.098 179.519 177.584 -0.272 0.000 1.175 151 A CA 1.828 53.395 52.037 -0.783 0.000 0.628 151 A CB -1.357 17.126 19.000 -0.862 0.000 0.814 151 A HN 0.653 nan 8.150 nan 0.000 0.444 152 N N -0.175 118.427 118.700 -0.162 0.000 2.149 152 N HA -0.204 4.537 4.740 0.000 0.000 0.188 152 N C 1.690 177.159 175.510 -0.068 0.000 1.019 152 N CA 2.095 55.162 53.050 0.028 0.000 0.857 152 N CB -0.240 38.232 38.487 -0.026 0.000 0.997 152 N HN 0.559 nan 8.380 nan 0.000 0.426 153 K N -1.630 118.656 120.400 -0.190 0.000 2.186 153 K HA -0.058 4.262 4.320 0.000 0.000 0.202 153 K C 0.902 177.248 176.600 -0.424 0.000 1.052 153 K CA 0.946 57.033 56.287 -0.333 0.000 0.965 153 K CB 0.063 32.276 32.500 -0.478 0.000 0.746 153 K HN 0.405 nan 8.250 nan 0.000 0.457 154 H N -1.886 117.124 119.070 -0.100 0.000 3.017 154 H HA 0.055 4.611 4.556 -0.000 0.000 0.255 154 H C -0.477 174.797 175.328 -0.090 0.000 0.990 154 H CA -0.299 55.713 56.048 -0.060 0.000 1.205 154 H CB 0.218 30.005 29.762 0.040 0.000 1.460 154 H HN 0.019 nan 8.280 nan 0.000 0.478 155 F N 3.617 123.341 119.950 -0.377 0.000 2.471 155 F HA 0.164 4.691 4.527 -0.000 0.000 0.365 155 F C 0.784 176.518 175.800 -0.110 0.000 1.095 155 F CA -0.632 57.150 58.000 -0.363 0.000 1.174 155 F CB 0.329 38.949 39.000 -0.633 0.000 1.105 155 F HN 0.000 nan 8.300 nan 0.000 0.535 156 M N 5.074 124.346 119.600 -0.547 0.000 2.253 156 M HA -0.196 4.285 4.480 0.000 0.000 0.199 156 M C -0.425 175.811 176.300 -0.106 0.000 0.342 156 M CA 0.334 55.385 55.300 -0.414 0.000 0.417 156 M CB -2.847 29.322 32.600 -0.719 0.000 1.338 156 M HN 0.164 nan 8.290 nan 0.000 0.920 157 V N 0.409 120.299 119.914 -0.041 0.000 2.617 157 V HA 0.315 4.435 4.120 0.000 0.000 0.304 157 V C 1.723 177.796 176.094 -0.035 0.000 1.040 157 V CA 1.678 63.963 62.300 -0.025 0.000 1.149 157 V CB 0.781 32.600 31.823 -0.005 0.000 0.914 157 V HN 0.999 nan 8.190 nan 0.000 0.487 158 G N 3.363 112.089 108.800 -0.124 0.000 2.176 158 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 158 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 158 G C 0.021 174.593 174.900 -0.546 0.000 0.986 158 G CA 0.030 44.955 45.100 -0.292 0.000 0.643 158 G HN 0.791 nan 8.290 nan 0.000 0.522 159 H N -0.133 118.884 119.070 -0.089 0.000 2.821 159 H HA 0.404 4.960 4.556 0.000 0.000 0.373 159 H C -2.766 172.493 175.328 -0.116 0.000 1.165 159 H CA -1.807 54.186 56.048 -0.093 0.000 1.154 159 H CB 2.109 31.801 29.762 -0.116 0.000 1.765 159 H HN 0.004 nan 8.280 nan 0.000 0.549 160 P HA 0.038 nan 4.420 nan 0.000 0.267 160 P C -0.601 176.648 177.300 -0.085 0.000 1.205 160 P CA 0.081 63.152 63.100 -0.049 0.000 0.765 160 P CB 0.640 32.325 31.700 -0.026 0.000 0.828 161 V N 5.423 125.228 119.914 -0.180 0.000 2.789 161 V HA 0.460 4.580 4.120 0.000 0.000 0.311 161 V C -0.007 175.829 176.094 -0.430 0.000 1.073 161 V CA -0.545 61.590 62.300 -0.275 0.000 0.921 161 V CB 2.209 33.815 31.823 -0.362 0.000 1.009 161 V HN 0.355 nan 8.190 nan 0.000 0.426 162 I N 3.871 124.194 120.570 -0.411 0.000 2.418 162 I HA 0.460 4.630 4.170 0.000 0.000 0.287 162 I C -1.084 174.689 176.117 -0.575 0.000 1.008 162 I CA -0.226 60.776 61.300 -0.497 0.000 1.104 162 I CB 1.673 39.395 38.000 -0.462 0.000 1.264 162 I HN 0.441 nan 8.210 nan 0.000 0.438 163 F N 5.597 125.446 119.950 -0.167 0.000 2.411 163 F HA 0.350 4.878 4.527 0.000 0.000 0.355 163 F C -0.332 175.406 175.800 -0.105 0.000 1.117 163 F CA -0.579 57.398 58.000 -0.037 0.000 1.139 163 F CB 0.577 39.676 39.000 0.165 0.000 1.120 163 F HN 0.312 nan 8.300 nan 0.000 0.493 164 Y N 4.549 125.036 120.300 0.312 0.000 2.434 164 Y HA 0.450 5.001 4.550 0.000 0.000 0.341 164 Y C -0.030 175.907 175.900 0.063 0.000 0.965 164 Y CA -0.665 57.555 58.100 0.201 0.000 1.205 164 Y CB 0.519 39.076 38.460 0.161 0.000 1.121 164 Y HN 0.378 nan 8.280 nan 0.000 0.507 165 I N 4.858 125.504 120.570 0.126 0.000 2.312 165 I HA 0.272 4.442 4.170 0.000 0.000 0.290 165 I C -0.572 175.476 176.117 -0.115 0.000 1.008 165 I CA -0.529 60.748 61.300 -0.039 0.000 1.226 165 I CB 0.844 38.791 38.000 -0.088 0.000 1.371 165 I HN 0.461 nan 8.210 nan 0.000 0.468 166 M N 8.120 127.535 119.600 -0.309 0.000 2.101 166 M HA 0.457 4.937 4.480 0.000 0.000 0.340 166 M C -0.446 175.736 176.300 -0.196 0.000 1.057 166 M CA -0.541 54.530 55.300 -0.381 0.000 0.984 166 M CB 1.352 33.308 32.600 -1.073 0.000 1.560 166 M HN 0.417 nan 8.290 nan 0.000 0.435 167 V N 0.433 120.299 119.914 -0.080 0.000 3.130 167 V HA 0.708 4.828 4.120 0.000 0.000 0.310 167 V C 0.045 176.141 176.094 0.005 0.000 1.158 167 V CA -0.746 61.539 62.300 -0.024 0.000 1.029 167 V CB 2.241 34.044 31.823 -0.032 0.000 1.057 167 V HN 0.837 nan 8.190 nan 0.000 0.436 168 D N -0.258 120.152 120.400 0.017 0.000 2.346 168 D HA 0.055 4.695 4.640 0.000 0.000 0.206 168 D C 0.063 176.369 176.300 0.011 0.000 1.001 168 D CA 0.526 54.539 54.000 0.021 0.000 0.871 168 D CB 0.565 41.380 40.800 0.026 0.000 0.943 168 D HN 0.655 nan 8.370 nan 0.000 0.518 169 D N 0.760 121.161 120.400 0.002 0.000 2.375 169 D HA 0.123 4.763 4.640 0.000 0.000 0.259 169 D C 1.097 177.385 176.300 -0.019 0.000 1.235 169 D CA -0.534 53.462 54.000 -0.005 0.000 0.924 169 D CB 1.891 42.690 40.800 -0.003 0.000 1.143 169 D HN -0.256 nan 8.370 nan 0.000 0.529 170 V N 2.521 122.419 119.914 -0.027 0.000 2.594 170 V HA -0.196 3.924 4.120 0.000 0.000 0.253 170 V C 2.426 178.491 176.094 -0.049 0.000 1.069 170 V CA 2.094 64.364 62.300 -0.050 0.000 1.082 170 V CB -0.519 31.268 31.823 -0.059 0.000 0.680 170 V HN 0.639 nan 8.190 nan 0.000 0.469 171 S N 0.299 115.980 115.700 -0.032 0.000 2.547 171 S HA -0.150 4.320 4.470 0.000 0.000 0.235 171 S C 1.841 176.427 174.600 -0.023 0.000 0.980 171 S CA 1.174 59.358 58.200 -0.027 0.000 0.941 171 S CB -0.357 62.832 63.200 -0.018 0.000 0.763 171 S HN 0.630 nan 8.310 nan 0.000 0.532 172 R N 0.018 120.505 120.500 -0.022 0.000 2.437 172 R HA 0.403 4.744 4.340 0.000 0.000 0.257 172 R C 0.463 176.752 176.300 -0.018 0.000 0.927 172 R CA -0.267 55.824 56.100 -0.015 0.000 1.078 172 R CB 0.064 30.358 30.300 -0.010 0.000 1.161 172 R HN 0.536 nan 8.270 nan 0.000 0.529 173 M N 3.016 122.595 119.600 -0.035 0.000 2.251 173 M HA 0.243 4.723 4.480 0.000 0.000 0.346 173 M C -2.180 174.098 176.300 -0.037 0.000 1.499 173 M CA -1.647 53.624 55.300 -0.048 0.000 1.128 173 M CB 0.765 33.309 32.600 -0.095 0.000 1.809 173 M HN -0.147 nan 8.290 nan 0.000 0.464 174 P HA 0.079 nan 4.420 nan 0.000 0.271 174 P C -1.056 176.261 177.300 0.027 0.000 1.226 174 P CA 0.126 63.234 63.100 0.014 0.000 0.765 174 P CB 0.463 32.182 31.700 0.032 0.000 0.835 175 L N 5.313 126.561 121.223 0.041 0.000 2.598 175 L HA 0.247 4.587 4.340 0.000 0.000 0.241 175 L C 1.315 178.265 176.870 0.133 0.000 1.244 175 L CA -0.908 53.993 54.840 0.102 0.000 1.198 175 L CB -0.542 41.563 42.059 0.078 0.000 1.448 175 L HN 0.401 nan 8.230 nan 0.000 0.406 176 I N -2.340 118.309 120.570 0.132 0.000 3.427 176 I HA 0.025 4.195 4.170 0.000 0.000 0.272 176 I C 0.515 176.681 176.117 0.081 0.000 1.285 176 I CA -0.186 61.166 61.300 0.087 0.000 1.300 176 I CB 0.480 38.519 38.000 0.064 0.000 1.378 176 I HN 0.409 nan 8.210 nan 0.000 0.634 177 E N 2.777 122.996 120.200 0.032 0.000 2.227 177 E HA 0.456 4.806 4.350 0.000 0.000 0.282 177 E C -1.253 175.328 176.600 -0.033 0.000 1.015 177 E CA -0.691 55.710 56.400 0.002 0.000 0.823 177 E CB 1.094 30.791 29.700 -0.004 0.000 1.081 177 E HN 0.553 nan 8.360 nan 0.000 0.396 178 L N 3.445 124.618 121.223 -0.083 0.000 2.334 178 L HA 0.527 4.867 4.340 0.000 0.000 0.275 178 L C 0.885 177.706 176.870 -0.083 0.000 1.036 178 L CA -0.788 53.989 54.840 -0.106 0.000 0.807 178 L CB 1.577 43.494 42.059 -0.237 0.000 1.231 178 L HN 0.696 nan 8.230 nan 0.000 0.438 179 G N 1.314 110.076 108.800 -0.063 0.000 2.525 179 G HA2 0.475 4.436 3.960 0.000 0.000 0.287 179 G HA3 0.475 4.436 3.960 0.000 0.000 0.287 179 G C -2.628 172.228 174.900 -0.073 0.000 1.350 179 G CA -1.248 43.815 45.100 -0.061 0.000 1.039 179 G HN 0.356 nan 8.290 nan 0.000 0.513 180 P HA 0.151 nan 4.420 nan 0.000 0.264 180 P C 0.506 177.755 177.300 -0.085 0.000 1.183 180 P CA 0.293 63.351 63.100 -0.071 0.000 0.763 180 P CB 0.343 32.006 31.700 -0.062 0.000 0.807 181 L N -1.331 119.837 121.223 -0.091 0.000 4.696 181 L HA -0.279 4.061 4.340 0.000 0.000 0.425 181 L C 0.251 177.035 176.870 -0.143 0.000 1.115 181 L CA 0.746 55.525 54.840 -0.103 0.000 0.996 181 L CB -1.291 40.711 42.059 -0.094 0.000 2.077 181 L HN 0.490 nan 8.230 nan 0.000 0.792 182 R N 0.258 120.663 120.500 -0.159 0.000 2.711 182 R HA 0.823 5.163 4.340 0.000 0.000 0.284 182 R C -0.033 176.107 176.300 -0.266 0.000 0.968 182 R CA 0.322 56.281 56.100 -0.235 0.000 0.924 182 R CB 2.126 32.351 30.300 -0.125 0.000 1.162 182 R HN 0.264 nan 8.270 nan 0.000 0.465 183 S N 1.303 116.798 115.700 -0.342 0.000 2.636 183 S HA 0.759 5.229 4.470 0.000 0.000 0.268 183 S C -1.069 173.390 174.600 -0.234 0.000 1.159 183 S CA -1.044 56.955 58.200 -0.335 0.000 0.815 183 S CB 1.083 64.179 63.200 -0.174 0.000 1.130 183 S HN 0.570 nan 8.310 nan 0.000 0.471 184 F N -1.298 118.626 119.950 -0.043 0.000 2.789 184 F HA 0.868 5.395 4.527 -0.000 0.000 0.319 184 F C -1.104 174.636 175.800 -0.100 0.000 1.168 184 F CA -1.372 56.593 58.000 -0.058 0.000 0.934 184 F CB 1.567 40.623 39.000 0.094 0.000 1.375 184 F HN 0.843 nan 8.300 nan 0.000 0.480 185 K N 1.468 121.931 120.400 0.106 0.000 2.553 185 K HA 0.624 4.944 4.320 0.000 0.000 0.250 185 K C -2.300 174.125 176.600 -0.291 0.000 0.953 185 K CA -0.564 55.639 56.287 -0.141 0.000 0.800 185 K CB 2.622 35.103 32.500 -0.031 0.000 1.243 185 K HN 0.633 nan 8.250 nan 0.000 0.435 186 V N 4.771 124.377 119.914 -0.515 0.000 2.513 186 V HA 0.604 4.725 4.120 0.000 0.000 0.299 186 V C -0.955 174.779 176.094 -0.600 0.000 1.035 186 V CA -0.605 61.433 62.300 -0.436 0.000 0.889 186 V CB 1.116 32.713 31.823 -0.378 0.000 0.988 186 V HN 0.609 nan 8.190 nan 0.000 0.440 187 F N 2.373 122.262 119.950 -0.101 0.000 2.540 187 F HA 0.518 5.045 4.527 0.000 0.000 0.317 187 F C 0.095 175.853 175.800 -0.071 0.000 1.104 187 F CA -0.787 57.179 58.000 -0.056 0.000 0.913 187 F CB 2.001 40.988 39.000 -0.021 0.000 1.170 187 F HN 0.299 nan 8.300 nan 0.000 0.450 188 K N 5.256 125.744 120.400 0.147 0.000 2.227 188 K HA 0.626 4.946 4.320 0.000 0.000 0.280 188 K C -0.816 175.841 176.600 0.095 0.000 1.041 188 K CA -0.319 56.013 56.287 0.075 0.000 0.905 188 K CB 0.627 33.154 32.500 0.045 0.000 1.068 188 K HN 0.762 nan 8.250 nan 0.000 0.470 189 I N -0.023 120.587 120.570 0.067 0.000 2.910 189 I HA 0.457 4.627 4.170 0.000 0.000 0.310 189 I C -0.697 175.454 176.117 0.056 0.000 1.043 189 I CA -1.273 60.071 61.300 0.073 0.000 1.053 189 I CB 1.700 39.753 38.000 0.089 0.000 1.242 189 I HN 0.483 nan 8.210 nan 0.000 0.452 190 K N 3.866 124.296 120.400 0.051 0.000 2.368 190 K HA 0.356 4.676 4.320 0.000 0.000 0.282 190 K C -2.343 174.279 176.600 0.036 0.000 1.035 190 K CA -1.391 54.917 56.287 0.035 0.000 0.973 190 K CB 0.609 33.124 32.500 0.025 0.000 0.957 190 K HN 0.482 nan 8.250 nan 0.000 0.474 191 P HA 0.124 nan 4.420 nan 0.000 0.286 191 P C -0.987 176.321 177.300 0.014 0.000 1.321 191 P CA -0.348 62.766 63.100 0.024 0.000 0.790 191 P CB 0.943 32.656 31.700 0.022 0.000 0.897 192 E N 3.101 123.303 120.200 0.004 0.000 2.413 192 E HA 0.003 4.353 4.350 0.000 0.000 0.263 192 E C 1.123 177.721 176.600 -0.003 0.000 1.015 192 E CA 0.101 56.496 56.400 -0.008 0.000 0.916 192 E CB 1.101 30.782 29.700 -0.031 0.000 0.947 192 E HN 0.409 nan 8.360 nan 0.000 0.440 193 K N 1.866 122.264 120.400 -0.004 0.000 2.025 193 K HA -0.065 4.256 4.320 0.000 0.000 0.207 193 K C 0.581 177.189 176.600 0.015 0.000 1.049 193 K CA 0.989 57.281 56.287 0.008 0.000 0.933 193 K CB 0.085 32.588 32.500 0.005 0.000 0.714 193 K HN 0.241 nan 8.250 nan 0.000 0.438 194 R N 1.438 121.923 120.500 -0.024 0.000 2.308 194 R HA 0.025 4.366 4.340 0.000 0.000 0.305 194 R C 1.115 177.366 176.300 -0.081 0.000 1.053 194 R CA -0.426 55.643 56.100 -0.052 0.000 0.957 194 R CB 0.507 30.724 30.300 -0.138 0.000 1.022 194 R HN 0.431 nan 8.270 nan 0.000 0.461 195 W N 3.940 125.200 121.300 -0.067 0.000 2.364 195 W HA -0.242 4.418 4.660 0.001 0.000 0.281 195 W C 0.290 176.712 176.519 -0.161 0.000 1.219 195 W CA 0.861 58.145 57.345 -0.102 0.000 1.220 195 W CB -0.238 29.186 29.460 -0.060 0.000 1.127 195 W HN 0.562 nan 8.180 nan 0.000 0.556 196 Q N 1.082 120.148 119.800 -1.224 0.000 2.119 196 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 196 Q C 1.809 177.444 176.000 -0.609 0.000 0.972 196 Q CA 2.265 57.247 55.803 -1.368 0.000 0.847 196 Q CB -0.547 27.454 28.738 -1.228 0.000 0.903 196 Q HN 0.205 nan 8.270 nan 0.000 0.433 197 D N -0.271 119.908 120.400 -0.368 0.000 2.234 197 D HA -0.019 4.621 4.640 0.000 0.000 0.205 197 D C 1.712 177.922 176.300 -0.150 0.000 0.962 197 D CA 0.578 54.461 54.000 -0.195 0.000 0.855 197 D CB 0.096 40.821 40.800 -0.125 0.000 0.951 197 D HN 0.266 nan 8.370 nan 0.000 0.500 198 I N 0.405 120.890 120.570 -0.141 0.000 2.226 198 I HA -0.250 3.920 4.170 0.000 0.000 0.245 198 I C 2.502 178.514 176.117 -0.174 0.000 1.100 198 I CA 0.786 62.017 61.300 -0.115 0.000 1.374 198 I CB -0.141 37.811 38.000 -0.079 0.000 1.057 198 I HN -0.060 nan 8.210 nan 0.000 0.413 199 S N 0.686 116.289 115.700 -0.162 0.000 2.345 199 S HA -0.126 4.344 4.470 0.000 0.000 0.219 199 S C 2.132 176.633 174.600 -0.165 0.000 1.031 199 S CA 1.199 59.309 58.200 -0.150 0.000 0.984 199 S CB -0.076 63.090 63.200 -0.055 0.000 0.874 199 S HN 0.257 nan 8.310 nan 0.000 0.451 200 M N 0.543 120.063 119.600 -0.133 0.000 2.175 200 M HA -0.025 4.455 4.480 0.000 0.000 0.264 200 M C 2.006 178.293 176.300 -0.022 0.000 1.063 200 M CA 1.067 56.334 55.300 -0.055 0.000 1.119 200 M CB -0.383 32.196 32.600 -0.034 0.000 1.377 200 M HN 0.327 nan 8.290 nan 0.000 0.415 201 M N -0.209 119.353 119.600 -0.063 0.000 2.446 201 M HA -0.110 4.370 4.480 0.000 0.000 0.263 201 M C 1.840 177.987 176.300 -0.255 0.000 1.066 201 M CA 1.377 56.621 55.300 -0.094 0.000 1.087 201 M CB -1.216 31.343 32.600 -0.068 0.000 1.406 201 M HN 0.268 nan 8.290 nan 0.000 0.459 202 R N -0.397 119.870 120.500 -0.389 0.000 2.105 202 R HA -0.126 4.214 4.340 0.000 0.000 0.239 202 R C 2.122 178.241 176.300 -0.303 0.000 1.135 202 R CA 1.169 56.857 56.100 -0.686 0.000 0.967 202 R CB -0.228 29.474 30.300 -0.997 0.000 0.861 202 R HN 0.314 nan 8.270 nan 0.000 0.442 203 M N 0.643 120.119 119.600 -0.207 0.000 2.159 203 M HA -0.170 4.310 4.480 0.000 0.000 0.263 203 M C 2.127 178.242 176.300 -0.307 0.000 1.063 203 M CA 1.565 56.779 55.300 -0.143 0.000 1.110 203 M CB -0.689 31.896 32.600 -0.025 0.000 1.374 203 M HN 0.091 nan 8.290 nan 0.000 0.411 204 K N -0.218 119.791 120.400 -0.651 0.000 2.031 204 K HA -0.095 4.225 4.320 0.000 0.000 0.205 204 K C 1.852 178.226 176.600 -0.377 0.000 1.049 204 K CA 1.677 57.433 56.287 -0.885 0.000 0.939 204 K CB 0.055 31.685 32.500 -1.451 0.000 0.717 204 K HN 0.214 nan 8.250 nan 0.000 0.438 205 T N 1.995 116.430 114.554 -0.198 0.000 2.708 205 T HA -0.128 4.222 4.350 0.000 0.000 0.266 205 T C 1.905 176.672 174.700 0.113 0.000 1.037 205 T CA 1.594 63.719 62.100 0.042 0.000 1.146 205 T CB -0.209 68.815 68.868 0.259 0.000 0.865 205 T HN 0.188 nan 8.240 nan 0.000 0.435 206 I N 1.282 121.915 120.570 0.105 0.000 2.163 206 I HA -0.167 4.003 4.170 0.000 0.000 0.243 206 I C 2.915 178.999 176.117 -0.054 0.000 1.085 206 I CA 1.424 62.756 61.300 0.053 0.000 1.347 206 I CB -0.865 37.186 38.000 0.086 0.000 1.044 206 I HN 0.337 nan 8.210 nan 0.000 0.408 207 G N 0.473 109.214 108.800 -0.097 0.000 2.446 207 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 207 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 207 G C 1.483 176.286 174.900 -0.163 0.000 1.168 207 G CA 0.795 45.814 45.100 -0.135 0.000 0.771 207 G HN 0.440 nan 8.290 nan 0.000 0.551 208 E N -0.218 119.877 120.200 -0.175 0.000 2.085 208 E HA -0.153 4.197 4.350 0.000 0.000 0.194 208 E C 2.280 178.683 176.600 -0.328 0.000 0.994 208 E CA 1.013 57.273 56.400 -0.234 0.000 0.801 208 E CB -0.273 29.273 29.700 -0.257 0.000 0.743 208 E HN 0.521 nan 8.360 nan 0.000 0.453 209 H N 0.253 119.130 119.070 -0.322 0.000 2.389 209 H HA -0.047 4.509 4.556 0.000 0.000 0.299 209 H C 2.294 177.220 175.328 -0.670 0.000 1.081 209 H CA 0.994 56.732 56.048 -0.518 0.000 1.345 209 H CB 0.032 29.456 29.762 -0.563 0.000 1.393 209 H HN 0.189 nan 8.280 nan 0.000 0.520 210 I N 0.156 120.509 120.570 -0.362 0.000 2.179 210 I HA -0.235 3.935 4.170 0.000 0.000 0.242 210 I C 2.515 178.428 176.117 -0.340 0.000 1.088 210 I CA 0.779 61.858 61.300 -0.367 0.000 1.357 210 I CB -0.209 37.644 38.000 -0.245 0.000 1.051 210 I HN 0.006 nan 8.210 nan 0.000 0.409 211 V N 1.084 120.843 119.914 -0.258 0.000 2.295 211 V HA -0.295 3.825 4.120 0.000 0.000 0.246 211 V C 2.706 178.708 176.094 -0.153 0.000 1.049 211 V CA 2.072 64.254 62.300 -0.196 0.000 1.024 211 V CB -1.014 30.725 31.823 -0.141 0.000 0.648 211 V HN 0.497 nan 8.190 nan 0.000 0.447 212 A N 0.064 122.786 122.820 -0.164 0.000 1.930 212 A HA -0.196 4.124 4.320 0.000 0.000 0.217 212 A C 1.913 179.573 177.584 0.126 0.000 1.175 212 A CA 2.575 54.590 52.037 -0.035 0.000 0.627 212 A CB -0.385 18.572 19.000 -0.071 0.000 0.815 212 A HN 0.976 nan 8.150 nan 0.000 0.443 213 H N -5.275 113.779 119.070 -0.027 0.000 2.950 213 H HA 0.291 4.847 4.556 0.000 0.000 0.202 213 H C 1.429 176.758 175.328 0.003 0.000 0.893 213 H CA 0.151 56.248 56.048 0.082 0.000 0.931 213 H CB -0.450 29.396 29.762 0.141 0.000 1.158 213 H HN 0.162 nan 8.280 nan 0.000 0.545 214 I N 2.404 122.655 120.570 -0.532 0.000 2.248 214 I HA -0.302 3.868 4.170 0.000 0.000 0.248 214 I C 2.525 178.528 176.117 -0.190 0.000 1.107 214 I CA 2.268 63.373 61.300 -0.325 0.000 1.373 214 I CB -0.443 37.208 38.000 -0.583 0.000 1.055 214 I HN 0.535 nan 8.210 nan 0.000 0.418 215 Q N 0.377 119.979 119.800 -0.329 0.000 2.291 215 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 215 Q C 1.401 177.226 176.000 -0.293 0.000 0.976 215 Q CA 1.430 57.026 55.803 -0.345 0.000 0.875 215 Q CB -0.310 28.154 28.738 -0.456 0.000 0.927 215 Q HN 0.607 nan 8.270 nan 0.000 0.450 216 H N -0.068 119.001 119.070 -0.001 0.000 2.586 216 H HA 0.234 4.790 4.556 0.000 0.000 0.273 216 H C 0.537 175.900 175.328 0.059 0.000 0.997 216 H CA 0.531 56.595 56.048 0.026 0.000 1.177 216 H CB 0.665 30.452 29.762 0.042 0.000 1.471 216 H HN 0.562 nan 8.280 nan 0.000 0.538 217 E N 0.572 120.873 120.200 0.170 0.000 2.399 217 E HA 0.116 4.466 4.350 0.000 0.000 0.205 217 E C 0.528 177.211 176.600 0.137 0.000 0.906 217 E CA 0.126 56.640 56.400 0.189 0.000 0.998 217 E CB 1.446 31.337 29.700 0.318 0.000 1.002 217 E HN 0.121 nan 8.360 nan 0.000 0.501 218 V N -1.919 118.052 119.914 0.095 0.000 3.102 218 V HA 0.355 4.475 4.120 0.000 0.000 0.312 218 V C -0.284 175.782 176.094 -0.048 0.000 1.135 218 V CA -0.834 61.501 62.300 0.059 0.000 1.022 218 V CB 2.285 34.187 31.823 0.132 0.000 1.056 218 V HN -0.151 nan 8.190 nan 0.000 0.436 219 D N 0.443 120.786 120.400 -0.095 0.000 2.277 219 D HA 0.236 4.877 4.640 0.000 0.000 0.209 219 D C -0.342 175.531 176.300 -0.711 0.000 0.970 219 D CA 1.523 55.315 54.000 -0.347 0.000 0.874 219 D CB 0.570 41.205 40.800 -0.274 0.000 0.982 219 D HN 0.508 nan 8.370 nan 0.000 0.504 220 F N 0.111 120.020 119.950 -0.068 0.000 2.599 220 F HA 0.439 4.966 4.527 0.000 0.000 0.311 220 F C -0.659 175.108 175.800 -0.056 0.000 1.076 220 F CA -1.171 56.765 58.000 -0.108 0.000 0.937 220 F CB 2.269 41.166 39.000 -0.173 0.000 1.282 220 F HN -0.326 nan 8.300 nan 0.000 0.460 221 L N 2.229 123.493 121.223 0.068 0.000 2.431 221 L HA 0.723 5.063 4.340 0.000 0.000 0.266 221 L C -2.052 174.765 176.870 -0.089 0.000 0.978 221 L CA -0.484 54.395 54.840 0.065 0.000 0.822 221 L CB 1.627 43.696 42.059 0.018 0.000 1.310 221 L HN 0.462 nan 8.230 nan 0.000 0.409 222 F N 2.810 122.843 119.950 0.139 0.000 2.532 222 F HA 0.655 5.182 4.527 0.001 0.000 0.321 222 F C -0.428 175.298 175.800 -0.123 0.000 1.089 222 F CA -0.371 57.646 58.000 0.029 0.000 0.926 222 F CB 2.007 41.082 39.000 0.126 0.000 1.168 222 F HN 0.429 nan 8.300 nan 0.000 0.459 223 C N 4.608 123.798 119.300 -0.183 0.000 2.340 223 C HA 0.786 5.246 4.460 0.000 0.000 0.323 223 C C -0.282 174.497 174.990 -0.352 0.000 1.260 223 C CA -1.025 57.760 59.018 -0.388 0.000 1.464 223 C CB 0.062 27.261 27.740 -0.902 0.000 2.156 223 C HN 0.708 nan 8.230 nan 0.000 0.476 224 M N 1.443 120.955 119.600 -0.147 0.000 2.619 224 M HA 0.400 4.880 4.480 0.000 0.000 0.297 224 M C -1.071 175.121 176.300 -0.179 0.000 1.229 224 M CA -0.495 54.724 55.300 -0.135 0.000 0.860 224 M CB 1.644 34.224 32.600 -0.033 0.000 1.741 224 M HN 0.486 nan 8.290 nan 0.000 0.462 225 D N 0.755 121.036 120.400 -0.198 0.000 2.362 225 D HA 0.092 4.732 4.640 0.000 0.000 0.242 225 D C 0.452 176.545 176.300 -0.346 0.000 1.132 225 D CA 0.007 53.877 54.000 -0.217 0.000 0.907 225 D CB 1.649 42.310 40.800 -0.231 0.000 1.195 225 D HN 0.341 nan 8.370 nan 0.000 0.429 226 V N 1.396 121.114 119.914 -0.327 0.000 2.878 226 V HA -0.078 4.042 4.120 0.000 0.000 0.250 226 V C 0.492 176.451 176.094 -0.225 0.000 1.075 226 V CA 0.817 62.841 62.300 -0.459 0.000 1.096 226 V CB -0.198 31.503 31.823 -0.202 0.000 0.724 226 V HN 0.587 nan 8.190 nan 0.000 0.467 227 D N 1.623 121.816 120.400 -0.346 0.000 2.982 227 D HA 0.063 4.703 4.640 0.000 0.000 0.238 227 D C 0.144 176.279 176.300 -0.275 0.000 1.168 227 D CA -0.035 53.543 54.000 -0.704 0.000 0.947 227 D CB -0.335 39.843 40.800 -1.037 0.000 1.147 227 D HN 0.741 nan 8.370 nan 0.000 0.450 228 Q N -1.615 118.171 119.800 -0.023 0.000 2.590 228 Q HA 0.695 5.035 4.340 0.000 0.000 0.295 228 Q C -1.391 174.698 176.000 0.148 0.000 0.973 228 Q CA -1.294 54.551 55.803 0.070 0.000 0.768 228 Q CB 2.128 30.860 28.738 -0.011 0.000 1.479 228 Q HN -0.034 nan 8.270 nan 0.000 0.419 229 V N 0.963 120.921 119.914 0.073 0.000 2.760 229 V HA 0.444 4.564 4.120 0.000 0.000 0.309 229 V C -1.196 174.891 176.094 -0.012 0.000 1.077 229 V CA -0.737 61.603 62.300 0.067 0.000 0.910 229 V CB 1.566 33.483 31.823 0.156 0.000 1.008 229 V HN 0.642 nan 8.190 nan 0.000 0.424 230 F N 3.092 123.048 119.950 0.010 0.000 2.467 230 F HA 0.303 4.830 4.527 -0.000 0.000 0.362 230 F C 1.476 177.279 175.800 0.004 0.000 1.090 230 F CA 0.211 58.230 58.000 0.032 0.000 1.202 230 F CB 1.041 40.084 39.000 0.071 0.000 1.113 230 F HN 0.492 nan 8.300 nan 0.000 0.541 231 Q N 0.913 120.738 119.800 0.043 0.000 2.396 231 Q HA 0.144 4.484 4.340 0.000 0.000 0.220 231 Q C 0.037 175.782 176.000 -0.424 0.000 0.900 231 Q CA 0.638 56.399 55.803 -0.070 0.000 0.925 231 Q CB 0.661 29.433 28.738 0.056 0.000 1.065 231 Q HN 0.657 nan 8.270 nan 0.000 0.535 232 D N -0.647 119.431 120.400 -0.537 0.000 2.759 232 D HA 0.140 4.780 4.640 0.000 0.000 0.321 232 D C -0.866 175.325 176.300 -0.182 0.000 1.267 232 D CA -0.528 53.169 54.000 -0.505 0.000 0.933 232 D CB 1.372 42.091 40.800 -0.135 0.000 1.431 232 D HN -0.324 nan 8.370 nan 0.000 0.504 233 K N 1.028 121.485 120.400 0.095 0.000 2.453 233 K HA 0.058 4.378 4.320 0.000 0.000 0.280 233 K C -0.312 176.435 176.600 0.246 0.000 1.045 233 K CA 0.369 56.790 56.287 0.224 0.000 1.059 233 K CB -0.387 32.227 32.500 0.190 0.000 0.901 233 K HN 0.302 nan 8.250 nan 0.000 0.475 234 F N 2.594 122.649 119.950 0.176 0.000 2.363 234 F HA 0.321 4.848 4.527 -0.000 0.000 0.366 234 F C 0.653 176.471 175.800 0.031 0.000 1.083 234 F CA -0.514 57.634 58.000 0.247 0.000 1.176 234 F CB 0.662 39.976 39.000 0.524 0.000 1.432 234 F HN 0.572 nan 8.300 nan 0.000 0.482 235 G N 1.597 110.458 108.800 0.102 0.000 2.702 235 G HA2 0.297 4.257 3.960 0.000 0.000 0.254 235 G HA3 0.297 4.257 3.960 0.000 0.000 0.254 235 G C 0.889 175.683 174.900 -0.177 0.000 1.380 235 G CA -0.088 44.983 45.100 -0.048 0.000 1.042 235 G HN 0.545 nan 8.290 nan 0.000 0.557 236 V N -0.727 119.050 119.914 -0.230 0.000 2.867 236 V HA -0.093 4.027 4.120 0.000 0.000 0.260 236 V C 2.213 178.094 176.094 -0.354 0.000 1.099 236 V CA 2.348 64.427 62.300 -0.368 0.000 1.122 236 V CB -0.692 30.938 31.823 -0.322 0.000 0.708 236 V HN 0.733 nan 8.190 nan 0.000 0.490 237 E N 2.672 122.671 120.200 -0.335 0.000 2.409 237 E HA -0.201 4.149 4.350 0.000 0.000 0.198 237 E C 1.798 178.116 176.600 -0.469 0.000 1.024 237 E CA 1.688 57.823 56.400 -0.441 0.000 0.861 237 E CB -0.863 28.546 29.700 -0.485 0.000 0.788 237 E HN 0.832 nan 8.360 nan 0.000 0.521 238 T N -1.324 112.988 114.554 -0.403 0.000 3.086 238 T HA 0.263 4.613 4.350 0.000 0.000 0.250 238 T C 1.097 175.729 174.700 -0.113 0.000 1.074 238 T CA -0.397 61.518 62.100 -0.308 0.000 0.988 238 T CB -0.199 68.477 68.868 -0.318 0.000 0.988 238 T HN 0.002 nan 8.240 nan 0.000 0.530 239 L N 1.546 122.565 121.223 -0.340 0.000 2.439 239 L HA 0.642 4.982 4.340 0.000 0.000 0.269 239 L C 0.951 177.541 176.870 -0.466 0.000 1.179 239 L CA 0.005 54.483 54.840 -0.603 0.000 0.828 239 L CB 0.613 41.920 42.059 -1.253 0.000 1.106 239 L HN 0.496 nan 8.230 nan 0.000 0.467 240 G N 0.841 109.424 108.800 -0.361 0.000 2.356 240 G HA2 0.112 4.072 3.960 0.000 0.000 0.294 240 G HA3 0.112 4.072 3.960 0.000 0.000 0.294 240 G C -0.139 174.873 174.900 0.186 0.000 1.423 240 G CA -0.411 44.669 45.100 -0.033 0.000 0.806 240 G HN 0.612 nan 8.290 nan 0.000 0.527 241 E N -0.724 119.592 120.200 0.194 0.000 2.051 241 E HA -0.011 4.339 4.350 0.000 0.000 0.192 241 E C 0.969 177.653 176.600 0.141 0.000 0.991 241 E CA 1.606 58.115 56.400 0.181 0.000 0.799 241 E CB -0.004 29.784 29.700 0.147 0.000 0.748 241 E HN 0.650 nan 8.360 nan 0.000 0.449 242 S N -0.399 115.379 115.700 0.131 0.000 2.668 242 S HA 0.516 4.986 4.470 0.000 0.000 0.277 242 S C -0.871 173.783 174.600 0.089 0.000 1.170 242 S CA -1.128 57.168 58.200 0.160 0.000 0.994 242 S CB 1.987 65.341 63.200 0.258 0.000 1.051 242 S HN -0.011 nan 8.310 nan 0.000 0.484 243 V N 2.042 122.000 119.914 0.072 0.000 2.448 243 V HA 0.904 5.024 4.120 0.000 0.000 0.295 243 V C 0.333 176.422 176.094 -0.009 0.000 1.025 243 V CA -0.477 61.832 62.300 0.014 0.000 0.859 243 V CB 1.206 33.072 31.823 0.071 0.000 0.988 243 V HN 1.235 nan 8.190 nan 0.000 0.431 244 A N 3.638 126.293 122.820 -0.275 0.000 2.354 244 A HA 0.893 5.213 4.320 0.000 0.000 0.321 244 A C -0.735 176.828 177.584 -0.034 0.000 1.125 244 A CA -0.701 51.083 52.037 -0.421 0.000 0.799 244 A CB 1.860 19.984 19.000 -1.461 0.000 1.293 244 A HN 0.772 nan 8.150 nan 0.000 0.452 245 Q N 0.946 120.844 119.800 0.163 0.000 2.316 245 Q HA 0.613 4.953 4.340 0.000 0.000 0.264 245 Q C -1.584 174.607 176.000 0.319 0.000 0.987 245 Q CA -0.213 55.724 55.803 0.223 0.000 0.852 245 Q CB 1.106 30.005 28.738 0.268 0.000 1.287 245 Q HN 0.642 nan 8.270 nan 0.000 0.448 246 L N 3.380 124.723 121.223 0.200 0.000 2.367 246 L HA 0.251 4.591 4.340 0.000 0.000 0.275 246 L C 0.545 177.594 176.870 0.299 0.000 1.129 246 L CA -0.416 54.543 54.840 0.199 0.000 0.839 246 L CB 0.955 43.060 42.059 0.076 0.000 1.133 246 L HN 0.582 nan 8.230 nan 0.000 0.453 247 Q N 1.819 121.822 119.800 0.338 0.000 2.297 247 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 247 Q C 0.748 177.026 176.000 0.462 0.000 1.006 247 Q CA 0.248 56.294 55.803 0.404 0.000 0.896 247 Q CB 1.718 30.727 28.738 0.451 0.000 1.186 247 Q HN 0.837 nan 8.270 nan 0.000 0.392 248 A N 4.149 127.203 122.820 0.391 0.000 1.940 248 A HA -0.191 4.129 4.320 0.000 0.000 0.219 248 A C 1.312 178.942 177.584 0.077 0.000 1.176 248 A CA 1.292 53.422 52.037 0.156 0.000 0.631 248 A CB -0.568 18.203 19.000 -0.381 0.000 0.814 248 A HN 0.899 nan 8.150 nan 0.000 0.446 249 W N -2.637 118.665 121.300 0.005 0.000 2.800 249 W HA 0.098 4.758 4.660 0.000 0.000 0.249 249 W C 1.079 177.375 176.519 -0.371 0.000 1.294 249 W CA 0.106 57.306 57.345 -0.242 0.000 1.402 249 W CB -0.198 29.031 29.460 -0.386 0.000 1.126 249 W HN 0.527 nan 8.180 nan 0.000 0.652 250 W N -1.825 119.663 121.300 0.313 0.000 2.714 250 W HA 0.159 4.819 4.660 0.000 0.000 0.353 250 W C 1.684 178.370 176.519 0.278 0.000 0.999 250 W CA -0.745 56.740 57.345 0.233 0.000 1.629 250 W CB -1.112 28.418 29.460 0.116 0.000 1.106 250 W HN -0.002 nan 8.180 nan 0.000 0.545 251 Y N 0.459 121.001 120.300 0.404 0.000 2.465 251 Y HA -0.017 4.533 4.550 0.000 0.000 0.289 251 Y C 1.442 177.592 175.900 0.417 0.000 1.150 251 Y CA 1.354 59.695 58.100 0.402 0.000 1.293 251 Y CB -0.365 38.304 38.460 0.347 0.000 0.977 251 Y HN -0.167 nan 8.280 nan 0.000 0.556 252 K N 0.669 120.968 120.400 -0.169 0.000 2.358 252 K HA 0.435 4.755 4.320 0.000 0.000 0.200 252 K C 0.518 177.166 176.600 0.080 0.000 1.030 252 K CA 0.340 56.554 56.287 -0.122 0.000 1.097 252 K CB 0.620 32.891 32.500 -0.382 0.000 0.862 252 K HN 0.307 nan 8.250 nan 0.000 0.534 253 A N 1.657 124.635 122.820 0.262 0.000 2.313 253 A HA 0.092 4.412 4.320 0.000 0.000 0.261 253 A C -0.166 177.540 177.584 0.204 0.000 1.090 253 A CA -0.323 51.899 52.037 0.309 0.000 0.807 253 A CB 0.353 19.720 19.000 0.611 0.000 1.055 253 A HN 0.113 nan 8.150 nan 0.000 0.492 254 D N 0.543 120.942 120.400 -0.003 0.000 2.351 254 D HA 0.230 4.870 4.640 0.000 0.000 0.251 254 D C -1.707 174.164 176.300 -0.714 0.000 1.137 254 D CA -1.552 52.320 54.000 -0.213 0.000 0.879 254 D CB 1.318 42.048 40.800 -0.117 0.000 1.181 254 D HN 0.069 nan 8.370 nan 0.000 0.448 255 P HA -0.114 nan 4.420 nan 0.000 0.217 255 P C 0.748 177.600 177.300 -0.746 0.000 1.148 255 P CA 0.837 63.054 63.100 -1.472 0.000 0.828 255 P CB 0.302 31.677 31.700 -0.541 0.000 0.783 256 N N -0.869 117.626 118.700 -0.341 0.000 2.453 256 N HA -0.103 4.637 4.740 0.000 0.000 0.183 256 N C 0.831 176.340 175.510 -0.003 0.000 1.041 256 N CA 1.083 54.096 53.050 -0.061 0.000 0.900 256 N CB -0.509 37.965 38.487 -0.022 0.000 0.961 256 N HN 0.228 nan 8.380 nan 0.000 0.443 257 D N -0.857 119.456 120.400 -0.144 0.000 2.379 257 D HA 0.068 4.709 4.640 0.000 0.000 0.208 257 D C 0.189 176.480 176.300 -0.015 0.000 1.065 257 D CA -0.158 53.860 54.000 0.030 0.000 0.848 257 D CB 0.173 41.059 40.800 0.144 0.000 0.949 257 D HN 0.188 nan 8.370 nan 0.000 0.509 258 F N 1.975 121.708 119.950 -0.362 0.000 2.602 258 F HA -0.050 4.477 4.527 0.000 0.000 0.367 258 F C 1.723 176.956 175.800 -0.945 0.000 1.126 258 F CA -0.040 57.380 58.000 -0.966 0.000 1.321 258 F CB 0.535 38.771 39.000 -1.273 0.000 1.094 258 F HN -0.187 nan 8.300 nan 0.000 0.594 259 T N 1.055 114.923 114.554 -1.144 0.000 4.099 259 T HA 0.193 4.543 4.350 0.000 0.000 0.223 259 T C -0.238 174.376 174.700 -0.145 0.000 0.968 259 T CA -0.333 61.445 62.100 -0.537 0.000 0.966 259 T CB -1.186 67.409 68.868 -0.456 0.000 1.328 259 T HN 0.354 nan 8.240 nan 0.000 0.783 260 Y N 0.607 120.874 120.300 -0.055 0.000 2.296 260 Y HA 0.319 4.869 4.550 0.000 0.000 0.343 260 Y C 1.128 177.030 175.900 0.003 0.000 1.292 260 Y CA -1.441 56.703 58.100 0.074 0.000 1.490 260 Y CB 0.535 38.997 38.460 0.003 0.000 1.359 260 Y HN 0.251 nan 8.280 nan 0.000 0.599 261 E N 1.138 121.432 120.200 0.155 0.000 2.257 261 E HA 0.065 4.415 4.350 0.000 0.000 0.278 261 E C -0.065 176.561 176.600 0.044 0.000 1.049 261 E CA -0.097 56.321 56.400 0.029 0.000 0.876 261 E CB 0.551 30.219 29.700 -0.054 0.000 1.035 261 E HN 0.387 nan 8.360 nan 0.000 0.419 262 R N 3.723 124.242 120.500 0.033 0.000 2.397 262 R HA 0.192 4.532 4.340 0.000 0.000 0.241 262 R C -0.025 176.380 176.300 0.174 0.000 0.914 262 R CA -0.037 56.099 56.100 0.059 0.000 1.071 262 R CB 0.085 30.308 30.300 -0.128 0.000 1.116 262 R HN 0.394 nan 8.270 nan 0.000 0.524 263 R N 1.507 122.040 120.500 0.054 0.000 2.248 263 R HA 0.149 4.489 4.340 0.000 0.000 0.328 263 R C 0.999 177.119 176.300 -0.299 0.000 1.067 263 R CA -0.036 56.008 56.100 -0.092 0.000 0.924 263 R CB 0.794 31.045 30.300 -0.081 0.000 1.013 263 R HN -0.078 nan 8.270 nan 0.000 0.454 264 K N 2.095 122.101 120.400 -0.658 0.000 2.360 264 K HA -0.190 4.130 4.320 0.000 0.000 0.201 264 K C 0.697 177.043 176.600 -0.423 0.000 1.046 264 K CA 1.363 57.047 56.287 -1.006 0.000 0.940 264 K CB 0.219 32.238 32.500 -0.802 0.000 0.748 264 K HN 0.470 nan 8.250 nan 0.000 0.465 265 E N 0.489 120.538 120.200 -0.251 0.000 2.427 265 E HA -0.025 4.325 4.350 0.000 0.000 0.196 265 E C 0.495 177.037 176.600 -0.097 0.000 1.028 265 E CA 0.195 56.509 56.400 -0.144 0.000 0.864 265 E CB 0.311 29.945 29.700 -0.110 0.000 0.813 265 E HN 0.009 nan 8.360 nan 0.000 0.514 266 S N -0.571 115.077 115.700 -0.088 0.000 2.541 266 S HA 0.517 4.987 4.470 0.000 0.000 0.283 266 S C 1.038 175.638 174.600 0.000 0.000 1.196 266 S CA -0.171 58.004 58.200 -0.042 0.000 1.062 266 S CB 1.396 64.559 63.200 -0.061 0.000 1.009 266 S HN 0.151 nan 8.310 nan 0.000 0.502 267 A N 3.672 126.508 122.820 0.028 0.000 2.121 267 A HA 0.250 4.570 4.320 0.000 0.000 0.218 267 A C 1.894 179.492 177.584 0.022 0.000 1.154 267 A CA 1.319 53.389 52.037 0.056 0.000 0.679 267 A CB -0.764 18.295 19.000 0.098 0.000 0.795 267 A HN 1.156 nan 8.150 nan 0.000 0.458 268 A N -1.720 121.026 122.820 -0.124 0.000 2.251 268 A HA 0.286 4.607 4.320 0.000 0.000 0.209 268 A C 0.660 178.169 177.584 -0.125 0.000 1.187 268 A CA -0.419 51.459 52.037 -0.264 0.000 0.823 268 A CB -0.548 18.036 19.000 -0.694 0.000 0.846 268 A HN 0.507 nan 8.150 nan 0.000 0.486 269 Y N 0.890 121.090 120.300 -0.165 0.000 2.881 269 Y HA 0.202 4.752 4.550 0.000 0.000 0.335 269 Y C -0.300 175.504 175.900 -0.159 0.000 1.263 269 Y CA 0.076 58.089 58.100 -0.145 0.000 1.572 269 Y CB -0.098 38.296 38.460 -0.109 0.000 1.237 269 Y HN 0.226 nan 8.280 nan 0.000 0.568 270 I N 9.674 129.777 120.570 -0.778 0.000 2.468 270 I HA 0.279 4.449 4.170 0.000 0.000 0.284 270 I C -2.374 173.179 176.117 -0.939 0.000 1.038 270 I CA -2.242 58.579 61.300 -0.798 0.000 1.083 270 I CB 1.806 39.414 38.000 -0.654 0.000 1.223 270 I HN 0.525 nan 8.210 nan 0.000 0.443 271 P HA 0.012 nan 4.420 nan 0.000 0.267 271 P C -0.478 176.694 177.300 -0.213 0.000 1.200 271 P CA 0.125 62.924 63.100 -0.501 0.000 0.772 271 P CB 0.304 31.873 31.700 -0.218 0.000 0.855 272 F N 1.392 121.345 119.950 0.006 0.000 2.602 272 F HA 0.235 4.762 4.527 0.000 0.000 0.367 272 F C 2.007 177.810 175.800 0.006 0.000 1.126 272 F CA 2.059 60.075 58.000 0.026 0.000 1.321 272 F CB -0.134 38.888 39.000 0.037 0.000 1.094 272 F HN 0.660 nan 8.300 nan 0.000 0.594 273 G N 1.601 110.515 108.800 0.191 0.000 2.284 273 G HA2 -0.221 3.739 3.960 0.000 0.000 0.230 273 G HA3 -0.221 3.739 3.960 0.000 0.000 0.230 273 G C 0.013 174.946 174.900 0.056 0.000 1.021 273 G CA -0.247 44.910 45.100 0.094 0.000 0.619 273 G HN 0.562 nan 8.290 nan 0.000 0.510 274 E N 0.232 120.461 120.200 0.049 0.000 2.250 274 E HA 0.565 4.915 4.350 0.000 0.000 0.269 274 E C 0.346 177.031 176.600 0.141 0.000 1.018 274 E CA -0.101 56.320 56.400 0.036 0.000 0.873 274 E CB 1.747 31.418 29.700 -0.049 0.000 1.134 274 E HN 1.499 nan 8.360 nan 0.000 0.403 275 G N 1.633 110.524 108.800 0.153 0.000 2.653 275 G HA2 -0.087 3.873 3.960 0.000 0.000 0.656 275 G HA3 -0.087 3.873 3.960 0.000 0.000 0.656 275 G C -0.577 174.491 174.900 0.280 0.000 1.419 275 G CA -0.711 44.597 45.100 0.348 0.000 0.862 275 G HN 0.508 nan 8.290 nan 0.000 0.639 276 D N 0.009 120.592 120.400 0.305 0.000 2.652 276 D HA 0.295 4.935 4.640 0.000 0.000 0.261 276 D C 0.601 176.762 176.300 -0.231 0.000 1.024 276 D CA 1.281 55.327 54.000 0.076 0.000 0.958 276 D CB 0.327 41.373 40.800 0.411 0.000 1.113 276 D HN 0.311 nan 8.370 nan 0.000 0.471 277 F N -1.268 118.857 119.950 0.291 0.000 2.692 277 F HA 0.340 4.867 4.527 0.000 0.000 0.320 277 F C -0.918 174.529 175.800 -0.588 0.000 1.123 277 F CA -1.291 56.672 58.000 -0.061 0.000 0.961 277 F CB 1.635 40.464 39.000 -0.285 0.000 1.383 277 F HN -0.272 nan 8.300 nan 0.000 0.483 278 Y N 1.718 121.509 120.300 -0.848 0.000 2.417 278 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 278 Y C -1.227 174.492 175.900 -0.301 0.000 0.961 278 Y CA -0.893 56.735 58.100 -0.787 0.000 1.215 278 Y CB 0.348 38.087 38.460 -1.202 0.000 1.120 278 Y HN 0.414 nan 8.280 nan 0.000 0.499 279 Y N 4.040 124.191 120.300 -0.249 0.000 2.301 279 Y HA 0.202 4.752 4.550 0.000 0.000 0.325 279 Y C 0.207 176.033 175.900 -0.123 0.000 1.203 279 Y CA -0.499 57.569 58.100 -0.053 0.000 1.255 279 Y CB 0.660 39.213 38.460 0.154 0.000 1.232 279 Y HN 0.559 nan 8.280 nan 0.000 0.501 280 H N 1.465 120.634 119.070 0.165 0.000 2.552 280 H HA 0.413 4.969 4.556 0.000 0.000 0.311 280 H C 0.155 175.592 175.328 0.182 0.000 1.071 280 H CA -0.426 55.698 56.048 0.127 0.000 1.307 280 H CB 1.259 31.136 29.762 0.191 0.000 1.416 280 H HN 0.965 nan 8.280 nan 0.000 0.464 281 A N 4.068 127.064 122.820 0.293 0.000 2.235 281 A HA 0.054 4.374 4.320 0.000 0.000 0.208 281 A C 2.018 179.672 177.584 0.117 0.000 1.172 281 A CA 0.818 52.992 52.037 0.229 0.000 0.786 281 A CB -0.367 18.738 19.000 0.176 0.000 0.804 281 A HN 0.788 nan 8.150 nan 0.000 0.479 282 A N -0.444 122.185 122.820 -0.317 0.000 2.168 282 A HA 0.390 4.710 4.320 0.000 0.000 0.215 282 A C 0.690 178.144 177.584 -0.216 0.000 1.152 282 A CA 0.660 52.420 52.037 -0.461 0.000 0.716 282 A CB -0.183 18.162 19.000 -1.093 0.000 0.794 282 A HN 0.449 nan 8.150 nan 0.000 0.465 283 I N -0.189 120.365 120.570 -0.026 0.000 2.611 283 I HA 0.435 4.605 4.170 0.000 0.000 0.287 283 I C -1.366 174.966 176.117 0.358 0.000 1.184 283 I CA -0.612 60.751 61.300 0.105 0.000 1.054 283 I CB 2.018 40.095 38.000 0.130 0.000 1.257 283 I HN 0.282 nan 8.210 nan 0.000 0.435 284 F N 3.818 123.945 119.950 0.295 0.000 2.654 284 F HA 0.986 5.513 4.527 0.000 0.000 0.308 284 F C -0.245 175.709 175.800 0.257 0.000 1.108 284 F CA -0.604 57.577 58.000 0.302 0.000 0.957 284 F CB 1.606 40.760 39.000 0.256 0.000 1.309 284 F HN 0.510 nan 8.300 nan 0.000 0.446 285 G N -0.377 108.561 108.800 0.230 0.000 2.570 285 G HA2 0.813 4.773 3.960 0.000 0.000 0.310 285 G HA3 0.813 4.773 3.960 0.000 0.000 0.310 285 G C -0.755 174.060 174.900 -0.142 0.000 1.266 285 G CA -0.230 44.727 45.100 -0.238 0.000 0.825 285 G HN 2.075 nan 8.290 nan 0.000 0.483 286 G N -1.738 106.920 108.800 -0.237 0.000 2.332 286 G HA2 0.556 4.516 3.960 0.000 0.000 0.265 286 G HA3 0.556 4.516 3.960 0.000 0.000 0.265 286 G C -0.005 174.931 174.900 0.060 0.000 1.329 286 G CA 0.863 45.962 45.100 -0.001 0.000 0.949 286 G HN 1.950 nan 8.290 nan 0.000 0.476 287 T N -0.338 114.235 114.554 0.032 0.000 2.898 287 T HA 0.519 4.869 4.350 0.000 0.000 0.301 287 T C -1.264 173.371 174.700 -0.108 0.000 1.049 287 T CA -0.338 61.672 62.100 -0.149 0.000 1.095 287 T CB 1.691 70.447 68.868 -0.188 0.000 0.976 287 T HN 0.216 nan 8.240 nan 0.000 0.539 288 P HA -0.173 nan 4.420 nan 0.000 0.215 288 P C 1.940 179.171 177.300 -0.114 0.000 1.157 288 P CA 1.890 64.912 63.100 -0.128 0.000 0.874 288 P CB -0.291 31.313 31.700 -0.161 0.000 0.790 289 T N -3.666 110.822 114.554 -0.109 0.000 2.867 289 T HA -0.149 4.201 4.350 0.000 0.000 0.268 289 T C 1.866 176.535 174.700 -0.052 0.000 1.057 289 T CA 0.888 62.937 62.100 -0.085 0.000 1.136 289 T CB -0.778 68.047 68.868 -0.072 0.000 0.874 289 T HN 0.033 nan 8.240 nan 0.000 0.466 290 Q N 0.748 120.528 119.800 -0.032 0.000 2.046 290 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 290 Q C 2.744 178.732 176.000 -0.020 0.000 0.975 290 Q CA 1.194 57.002 55.803 0.008 0.000 0.836 290 Q CB -0.772 27.994 28.738 0.047 0.000 0.896 290 Q HN 0.513 nan 8.270 nan 0.000 0.428 291 V N 1.601 121.502 119.914 -0.021 0.000 2.392 291 V HA -0.246 3.874 4.120 0.000 0.000 0.249 291 V C 2.400 178.454 176.094 -0.068 0.000 1.059 291 V CA 1.416 63.711 62.300 -0.008 0.000 1.051 291 V CB -0.699 31.141 31.823 0.027 0.000 0.658 291 V HN 0.241 nan 8.190 nan 0.000 0.455 292 L N 1.090 122.264 121.223 -0.082 0.000 2.046 292 L HA -0.178 4.162 4.340 0.000 0.000 0.208 292 L C 2.110 178.914 176.870 -0.110 0.000 1.077 292 L CA 2.438 57.219 54.840 -0.099 0.000 0.747 292 L CB -1.056 40.942 42.059 -0.102 0.000 0.896 292 L HN 0.417 nan 8.230 nan 0.000 0.432 293 N N -0.371 118.273 118.700 -0.095 0.000 2.142 293 N HA -0.165 4.575 4.740 0.000 0.000 0.186 293 N C 1.811 177.177 175.510 -0.239 0.000 1.023 293 N CA 1.819 54.823 53.050 -0.077 0.000 0.852 293 N CB -0.248 38.253 38.487 0.023 0.000 0.998 293 N HN 0.500 nan 8.380 nan 0.000 0.424 294 I N 0.025 120.310 120.570 -0.476 0.000 2.127 294 I HA -0.325 3.845 4.170 0.000 0.000 0.241 294 I C 2.298 177.998 176.117 -0.696 0.000 1.075 294 I CA 1.789 62.425 61.300 -1.106 0.000 1.334 294 I CB -0.956 36.472 38.000 -0.952 0.000 1.040 294 I HN 0.395 nan 8.210 nan 0.000 0.405 295 T N -0.276 114.054 114.554 -0.374 0.000 2.777 295 T HA -0.246 4.104 4.350 0.000 0.000 0.266 295 T C 1.754 176.370 174.700 -0.139 0.000 1.040 295 T CA 1.458 63.421 62.100 -0.228 0.000 1.141 295 T CB -0.584 68.221 68.868 -0.106 0.000 0.868 295 T HN 0.486 nan 8.240 nan 0.000 0.444 296 Q N 1.310 121.041 119.800 -0.115 0.000 2.079 296 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 296 Q C 2.234 178.226 176.000 -0.014 0.000 0.974 296 Q CA 1.472 57.255 55.803 -0.034 0.000 0.840 296 Q CB -0.419 28.297 28.738 -0.038 0.000 0.898 296 Q HN 0.412 nan 8.270 nan 0.000 0.430 297 E N 0.410 120.579 120.200 -0.053 0.000 2.051 297 E HA -0.127 4.223 4.350 0.000 0.000 0.192 297 E C 2.179 178.758 176.600 -0.035 0.000 0.991 297 E CA 1.347 57.748 56.400 0.002 0.000 0.799 297 E CB -0.570 29.219 29.700 0.147 0.000 0.748 297 E HN 0.461 nan 8.360 nan 0.000 0.449 298 C N 0.514 119.747 119.300 -0.112 0.000 2.413 298 C HA -0.145 4.315 4.460 0.000 0.000 0.276 298 C C 2.522 177.404 174.990 -0.181 0.000 1.248 298 C CA 0.420 59.358 59.018 -0.133 0.000 1.742 298 C CB -1.256 26.363 27.740 -0.202 0.000 2.017 298 C HN 0.342 nan 8.230 nan 0.000 0.481 299 F N 1.790 121.599 119.950 -0.234 0.000 2.171 299 F HA -0.094 4.433 4.527 0.000 0.000 0.300 299 F C 2.270 177.950 175.800 -0.199 0.000 1.090 299 F CA 1.546 59.413 58.000 -0.223 0.000 1.293 299 F CB -0.429 38.473 39.000 -0.164 0.000 1.013 299 F HN 0.180 nan 8.300 nan 0.000 0.486 300 K N -0.458 119.851 120.400 -0.152 0.000 2.097 300 K HA -0.122 4.199 4.320 0.000 0.000 0.206 300 K C 2.375 178.831 176.600 -0.240 0.000 1.049 300 K CA 1.214 57.392 56.287 -0.182 0.000 0.933 300 K CB -0.865 31.593 32.500 -0.070 0.000 0.717 300 K HN 0.414 nan 8.250 nan 0.000 0.442 301 G N 1.264 109.927 108.800 -0.228 0.000 2.402 301 G HA2 -0.209 3.752 3.960 0.000 0.000 0.216 301 G HA3 -0.209 3.752 3.960 0.000 0.000 0.216 301 G C 1.491 176.163 174.900 -0.381 0.000 1.162 301 G CA 0.546 45.544 45.100 -0.170 0.000 0.777 301 G HN 0.134 nan 8.290 nan 0.000 0.539 302 I N 0.370 120.468 120.570 -0.786 0.000 2.226 302 I HA -0.145 4.025 4.170 0.000 0.000 0.245 302 I C 2.679 178.497 176.117 -0.498 0.000 1.100 302 I CA 0.731 61.604 61.300 -0.712 0.000 1.374 302 I CB -0.163 37.420 38.000 -0.695 0.000 1.057 302 I HN 0.131 nan 8.210 nan 0.000 0.413 303 L N 0.405 121.262 121.223 -0.611 0.000 2.093 303 L HA -0.204 4.136 4.340 0.000 0.000 0.208 303 L C 2.630 179.349 176.870 -0.251 0.000 1.085 303 L CA 1.289 55.854 54.840 -0.458 0.000 0.755 303 L CB -0.519 41.251 42.059 -0.481 0.000 0.904 303 L HN 0.224 nan 8.230 nan 0.000 0.435 304 K N 0.199 120.476 120.400 -0.206 0.000 2.057 304 K HA -0.210 4.111 4.320 0.000 0.000 0.207 304 K C 1.628 178.174 176.600 -0.089 0.000 1.049 304 K CA 1.781 57.998 56.287 -0.117 0.000 0.931 304 K CB 0.045 32.497 32.500 -0.080 0.000 0.714 304 K HN 0.184 nan 8.250 nan 0.000 0.440 305 D N 0.657 121.012 120.400 -0.075 0.000 2.144 305 D HA -0.120 4.520 4.640 0.000 0.000 0.199 305 D C 1.688 177.947 176.300 -0.068 0.000 0.984 305 D CA 1.151 55.127 54.000 -0.041 0.000 0.834 305 D CB 0.071 40.885 40.800 0.024 0.000 0.955 305 D HN 0.224 nan 8.370 nan 0.000 0.465 306 K N 0.385 120.722 120.400 -0.105 0.000 2.097 306 K HA -0.126 4.194 4.320 0.000 0.000 0.206 306 K C 2.031 178.583 176.600 -0.082 0.000 1.049 306 K CA 0.777 57.004 56.287 -0.099 0.000 0.933 306 K CB 0.014 32.435 32.500 -0.131 0.000 0.717 306 K HN 0.040 nan 8.250 nan 0.000 0.442 307 K N 0.917 121.265 120.400 -0.087 0.000 2.097 307 K HA -0.092 4.229 4.320 0.000 0.000 0.205 307 K C 1.072 177.638 176.600 -0.056 0.000 1.050 307 K CA 1.187 57.433 56.287 -0.069 0.000 0.938 307 K CB 0.138 32.595 32.500 -0.071 0.000 0.718 307 K HN 0.057 nan 8.250 nan 0.000 0.442 308 N N 1.763 120.429 118.700 -0.056 0.000 2.314 308 N HA -0.034 4.706 4.740 0.000 0.000 0.200 308 N C -0.886 174.595 175.510 -0.048 0.000 1.135 308 N CA 0.506 53.526 53.050 -0.049 0.000 0.835 308 N CB 0.378 38.836 38.487 -0.049 0.000 0.989 308 N HN 0.169 nan 8.380 nan 0.000 0.478 309 D N 0.592 120.963 120.400 -0.049 0.000 2.723 309 D HA -0.210 4.430 4.640 0.000 0.000 0.236 309 D C -0.185 176.086 176.300 -0.047 0.000 1.138 309 D CA 0.685 54.657 54.000 -0.046 0.000 0.676 309 D CB -1.150 39.625 40.800 -0.040 0.000 1.069 309 D HN 0.429 nan 8.370 nan 0.000 0.430 310 I N -0.134 120.407 120.570 -0.049 0.000 2.769 310 I HA 0.370 4.540 4.170 0.000 0.000 0.298 310 I C -1.058 175.032 176.117 -0.045 0.000 1.128 310 I CA -0.784 60.486 61.300 -0.051 0.000 1.031 310 I CB 2.401 40.368 38.000 -0.054 0.000 1.235 310 I HN -0.109 nan 8.210 nan 0.000 0.423 311 E N 5.723 125.891 120.200 -0.053 0.000 2.241 311 E HA 0.624 4.974 4.350 0.000 0.000 0.263 311 E C -0.997 175.543 176.600 -0.100 0.000 0.882 311 E CA -0.784 55.591 56.400 -0.041 0.000 0.769 311 E CB 1.854 31.536 29.700 -0.030 0.000 1.185 311 E HN 0.760 nan 8.360 nan 0.000 0.415 312 A N 3.765 126.525 122.820 -0.099 0.000 2.540 312 A HA -0.059 4.261 4.320 0.000 0.000 0.239 312 A C 1.094 178.422 177.584 -0.428 0.000 1.061 312 A CA 0.369 52.275 52.037 -0.217 0.000 0.758 312 A CB 0.610 19.477 19.000 -0.222 0.000 0.991 312 A HN 0.965 nan 8.150 nan 0.000 0.502 313 Q N 1.321 120.808 119.800 -0.521 0.000 2.152 313 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 313 Q C 0.386 175.623 176.000 -1.271 0.000 0.985 313 Q CA 2.120 57.384 55.803 -0.899 0.000 0.863 313 Q CB -0.054 28.065 28.738 -1.031 0.000 0.904 313 Q HN 0.899 nan 8.270 nan 0.000 0.422 314 W N -0.277 120.806 121.300 -0.362 0.000 2.862 314 W HA 0.217 4.877 4.660 0.000 0.000 0.426 314 W C 0.089 176.505 176.519 -0.170 0.000 0.950 314 W CA -0.435 56.775 57.345 -0.225 0.000 2.150 314 W CB 0.216 29.710 29.460 0.056 0.000 1.161 314 W HN 0.334 nan 8.180 nan 0.000 0.696 315 H N -0.190 118.972 119.070 0.153 0.000 1.452 315 H HA -0.400 4.157 4.556 0.000 0.000 0.090 315 H C 1.752 177.214 175.328 0.224 0.000 0.964 315 H CA 1.915 58.035 56.048 0.119 0.000 1.901 315 H CB -1.166 28.604 29.762 0.013 0.000 2.257 315 H HN 0.219 nan 8.280 nan 0.000 0.961 316 D N 0.651 121.244 120.400 0.321 0.000 2.221 316 D HA -0.207 4.433 4.640 0.000 0.000 0.204 316 D C 1.925 178.333 176.300 0.180 0.000 0.982 316 D CA 1.798 55.929 54.000 0.218 0.000 0.857 316 D CB -0.471 40.383 40.800 0.090 0.000 0.934 316 D HN 0.662 nan 8.370 nan 0.000 0.475 317 Q N 0.766 120.699 119.800 0.222 0.000 2.119 317 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 317 Q C 2.049 178.141 176.000 0.153 0.000 0.972 317 Q CA 1.421 57.333 55.803 0.181 0.000 0.847 317 Q CB 0.104 28.990 28.738 0.246 0.000 0.903 317 Q HN 0.133 nan 8.270 nan 0.000 0.433 318 S N -0.238 115.569 115.700 0.178 0.000 2.368 318 S HA -0.139 4.331 4.470 0.000 0.000 0.224 318 S C 1.628 176.196 174.600 -0.054 0.000 1.029 318 S CA 0.966 59.218 58.200 0.086 0.000 0.988 318 S CB -0.363 62.824 63.200 -0.022 0.000 0.838 318 S HN 0.534 nan 8.310 nan 0.000 0.462 319 H N 0.364 119.443 119.070 0.015 0.000 2.389 319 H HA 0.026 4.583 4.556 0.000 0.000 0.299 319 H C 2.214 177.499 175.328 -0.070 0.000 1.081 319 H CA 1.181 57.207 56.048 -0.036 0.000 1.345 319 H CB -0.495 29.233 29.762 -0.057 0.000 1.393 319 H HN 0.225 nan 8.280 nan 0.000 0.520 320 L N 1.424 122.652 121.223 0.009 0.000 2.083 320 L HA -0.130 4.210 4.340 0.000 0.000 0.209 320 L C 1.884 178.741 176.870 -0.023 0.000 1.083 320 L CA 1.357 56.101 54.840 -0.159 0.000 0.752 320 L CB -0.524 41.412 42.059 -0.206 0.000 0.899 320 L HN 0.134 nan 8.230 nan 0.000 0.433 321 N N -0.324 118.429 118.700 0.088 0.000 2.188 321 N HA -0.198 4.542 4.740 0.000 0.000 0.184 321 N C 1.814 177.345 175.510 0.035 0.000 1.018 321 N CA 1.075 54.239 53.050 0.190 0.000 0.858 321 N CB 0.012 38.610 38.487 0.184 0.000 0.989 321 N HN 0.255 nan 8.380 nan 0.000 0.426 322 K N 0.891 121.252 120.400 -0.065 0.000 2.057 322 K HA -0.151 4.169 4.320 0.000 0.000 0.207 322 K C 2.016 178.565 176.600 -0.085 0.000 1.049 322 K CA 1.064 57.275 56.287 -0.127 0.000 0.931 322 K CB -0.803 31.631 32.500 -0.109 0.000 0.714 322 K HN 0.168 nan 8.250 nan 0.000 0.440 323 Y N -0.100 120.100 120.300 -0.167 0.000 2.128 323 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 323 Y C 1.630 177.418 175.900 -0.185 0.000 1.154 323 Y CA 2.066 60.021 58.100 -0.241 0.000 1.149 323 Y CB -0.375 37.827 38.460 -0.431 0.000 0.976 323 Y HN 0.110 nan 8.280 nan 0.000 0.505 324 F N -1.198 118.774 119.950 0.035 0.000 2.502 324 F HA -0.142 4.385 4.527 0.000 0.000 0.298 324 F C 2.022 177.777 175.800 -0.075 0.000 1.111 324 F CA 0.156 58.124 58.000 -0.054 0.000 1.445 324 F CB -0.053 38.854 39.000 -0.154 0.000 1.081 324 F HN 0.207 nan 8.300 nan 0.000 0.558 325 L N 0.179 121.456 121.223 0.089 0.000 2.072 325 L HA -0.109 4.231 4.340 0.000 0.000 0.205 325 L C 1.767 178.547 176.870 -0.151 0.000 1.079 325 L CA 1.839 56.668 54.840 -0.019 0.000 0.752 325 L CB -0.509 41.487 42.059 -0.104 0.000 0.906 325 L HN 0.082 nan 8.230 nan 0.000 0.436 326 L N -0.607 120.482 121.223 -0.223 0.000 2.341 326 L HA 0.071 4.411 4.340 0.000 0.000 0.214 326 L C 0.188 176.857 176.870 -0.334 0.000 1.115 326 L CA 0.239 54.919 54.840 -0.267 0.000 0.820 326 L CB -0.231 41.665 42.059 -0.272 0.000 0.944 326 L HN 0.304 nan 8.230 nan 0.000 0.452 327 N N 0.990 119.435 118.700 -0.425 0.000 2.762 327 N HA 0.133 4.873 4.740 0.000 0.000 0.252 327 N C -0.896 174.517 175.510 -0.162 0.000 1.269 327 N CA -0.367 52.458 53.050 -0.376 0.000 0.799 327 N CB 1.100 39.153 38.487 -0.723 0.000 1.173 327 N HN -0.018 nan 8.380 nan 0.000 0.516 328 K N 1.997 122.226 120.400 -0.285 0.000 2.511 328 K HA 0.076 4.396 4.320 0.000 0.000 0.280 328 K C -1.999 174.551 176.600 -0.083 0.000 1.008 328 K CA -0.790 55.236 56.287 -0.435 0.000 1.050 328 K CB 0.145 31.889 32.500 -1.259 0.000 0.889 328 K HN 0.328 nan 8.250 nan 0.000 0.484 329 P HA 0.011 nan 4.420 nan 0.000 0.271 329 P C 0.560 178.020 177.300 0.267 0.000 1.218 329 P CA -0.099 63.020 63.100 0.031 0.000 0.780 329 P CB 0.491 31.926 31.700 -0.441 0.000 0.901 330 T N -1.342 113.324 114.554 0.187 0.000 3.113 330 T HA 0.082 4.432 4.350 0.000 0.000 0.256 330 T C 0.528 175.305 174.700 0.129 0.000 1.131 330 T CA 0.471 62.695 62.100 0.208 0.000 1.074 330 T CB 0.006 68.969 68.868 0.159 0.000 0.944 330 T HN 0.505 nan 8.240 nan 0.000 0.516 331 K N 0.179 120.617 120.400 0.063 0.000 2.557 331 K HA 0.617 4.937 4.320 0.000 0.000 0.261 331 K C -2.121 174.438 176.600 -0.069 0.000 0.932 331 K CA -0.965 55.312 56.287 -0.018 0.000 0.829 331 K CB 1.844 34.324 32.500 -0.034 0.000 1.358 331 K HN 0.182 nan 8.250 nan 0.000 0.430 332 I N 4.806 125.310 120.570 -0.110 0.000 2.545 332 I HA 0.346 4.516 4.170 0.000 0.000 0.292 332 I C -0.655 175.345 176.117 -0.195 0.000 1.040 332 I CA -1.067 60.152 61.300 -0.135 0.000 1.068 332 I CB 1.861 39.774 38.000 -0.144 0.000 1.251 332 I HN 0.427 nan 8.210 nan 0.000 0.424 333 L N 4.477 125.578 121.223 -0.204 0.000 2.325 333 L HA 0.421 4.761 4.340 0.000 0.000 0.279 333 L C 0.723 177.416 176.870 -0.296 0.000 1.054 333 L CA -0.484 54.157 54.840 -0.332 0.000 0.804 333 L CB 1.577 43.386 42.059 -0.415 0.000 1.200 333 L HN 0.707 nan 8.230 nan 0.000 0.436 334 S N 2.012 117.438 115.700 -0.457 0.000 2.608 334 S HA 0.238 4.708 4.470 0.000 0.000 0.261 334 S C -1.921 172.395 174.600 -0.473 0.000 1.314 334 S CA -0.990 56.663 58.200 -0.911 0.000 0.992 334 S CB 0.822 62.811 63.200 -2.018 0.000 0.935 334 S HN 0.437 nan 8.310 nan 0.000 0.564 335 P HA -0.027 nan 4.420 nan 0.000 0.228 335 P C 0.743 178.023 177.300 -0.034 0.000 1.151 335 P CA 0.983 64.012 63.100 -0.119 0.000 0.770 335 P CB -0.093 31.541 31.700 -0.110 0.000 0.786 336 E N -1.876 118.151 120.200 -0.289 0.000 2.265 336 E HA -0.178 4.173 4.350 0.000 0.000 0.196 336 E C 0.938 177.371 176.600 -0.278 0.000 0.996 336 E CA 0.916 57.131 56.400 -0.308 0.000 0.832 336 E CB -0.472 29.002 29.700 -0.376 0.000 0.756 336 E HN 0.451 nan 8.360 nan 0.000 0.491 337 Y N -1.318 118.904 120.300 -0.131 0.000 2.511 337 Y HA 0.096 4.647 4.550 0.001 0.000 0.279 337 Y C 0.832 176.807 175.900 0.126 0.000 1.157 337 Y CA -0.006 58.044 58.100 -0.084 0.000 1.300 337 Y CB 0.786 39.079 38.460 -0.279 0.000 1.052 337 Y HN 0.008 nan 8.280 nan 0.000 0.529 338 C N 1.182 120.659 119.300 0.294 0.000 2.996 338 C HA 0.134 4.594 4.460 0.000 0.000 0.221 338 C C -0.610 174.708 174.990 0.546 0.000 1.122 338 C CA -1.118 58.150 59.018 0.417 0.000 1.040 338 C CB -1.312 26.692 27.740 0.439 0.000 1.804 338 C HN 0.535 nan 8.230 nan 0.000 0.659 339 W N 2.430 123.786 121.300 0.094 0.000 2.376 339 W HA 0.456 5.116 4.660 -0.000 0.000 0.322 339 W C -0.732 175.507 176.519 -0.467 0.000 1.160 339 W CA 0.306 57.517 57.345 -0.224 0.000 1.218 339 W CB 1.051 30.265 29.460 -0.410 0.000 1.205 339 W HN 0.498 nan 8.180 nan 0.000 0.559 340 D N 4.187 123.450 120.400 -1.895 0.000 2.427 340 D HA 0.108 4.748 4.640 0.000 0.000 0.226 340 D C 0.277 175.710 176.300 -1.444 0.000 1.076 340 D CA -0.412 52.575 54.000 -1.688 0.000 0.849 340 D CB 0.446 39.933 40.800 -2.188 0.000 1.052 340 D HN 0.321 nan 8.370 nan 0.000 0.515 341 Y N 1.622 121.574 120.300 -0.579 0.000 2.651 341 Y HA -0.122 4.429 4.550 0.001 0.000 0.296 341 Y C 1.620 177.323 175.900 -0.329 0.000 1.150 341 Y CA 0.855 58.789 58.100 -0.276 0.000 1.348 341 Y CB -0.029 38.373 38.460 -0.098 0.000 0.983 341 Y HN 0.631 nan 8.280 nan 0.000 0.555 342 H N -1.051 117.883 119.070 -0.228 0.000 2.491 342 H HA -0.088 4.468 4.556 0.000 0.000 0.290 342 H C 1.955 177.128 175.328 -0.258 0.000 1.050 342 H CA 1.494 57.482 56.048 -0.100 0.000 1.309 342 H CB -0.099 29.715 29.762 0.086 0.000 1.392 342 H HN 0.364 nan 8.280 nan 0.000 0.554 343 I N -0.738 119.464 120.570 -0.613 0.000 2.500 343 I HA 0.026 4.197 4.170 0.000 0.000 0.252 343 I C 1.495 177.490 176.117 -0.203 0.000 1.142 343 I CA 0.718 61.563 61.300 -0.758 0.000 1.451 343 I CB -0.004 37.225 38.000 -1.285 0.000 1.093 343 I HN 0.475 nan 8.210 nan 0.000 0.430 344 G N 0.988 109.780 108.800 -0.014 0.000 2.341 344 G HA2 -0.072 3.888 3.960 0.000 0.000 0.196 344 G HA3 -0.072 3.888 3.960 0.000 0.000 0.196 344 G C -1.311 173.799 174.900 0.350 0.000 1.231 344 G CA -0.517 44.674 45.100 0.152 0.000 1.155 344 G HN 0.013 nan 8.290 nan 0.000 0.529 345 L N 2.373 123.722 121.223 0.210 0.000 2.457 345 L HA 0.534 4.874 4.340 0.000 0.000 0.259 345 L C -1.718 175.136 176.870 -0.026 0.000 1.377 345 L CA -1.062 53.820 54.840 0.070 0.000 0.887 345 L CB 0.862 42.976 42.059 0.092 0.000 1.085 345 L HN 0.703 nan 8.230 nan 0.000 0.509 346 P HA 0.270 nan 4.420 nan 0.000 0.274 346 P C 0.745 177.996 177.300 -0.081 0.000 1.256 346 P CA -0.111 62.975 63.100 -0.023 0.000 0.795 346 P CB 1.025 32.757 31.700 0.054 0.000 1.038 347 A N 0.892 123.685 122.820 -0.045 0.000 1.986 347 A HA -0.214 4.106 4.320 0.000 0.000 0.220 347 A C 1.704 179.243 177.584 -0.076 0.000 1.171 347 A CA 2.021 54.022 52.037 -0.059 0.000 0.640 347 A CB -1.099 17.874 19.000 -0.044 0.000 0.811 347 A HN 0.547 nan 8.150 nan 0.000 0.451 348 D N -0.274 120.097 120.400 -0.048 0.000 2.219 348 D HA -0.046 4.594 4.640 0.000 0.000 0.205 348 D C 0.429 176.724 176.300 -0.008 0.000 0.970 348 D CA 0.628 54.609 54.000 -0.032 0.000 0.851 348 D CB -0.112 40.762 40.800 0.124 0.000 0.943 348 D HN 0.308 nan 8.370 nan 0.000 0.488 349 I N 1.911 122.358 120.570 -0.206 0.000 2.256 349 I HA 0.057 4.228 4.170 0.000 0.000 0.294 349 I C 1.264 177.223 176.117 -0.264 0.000 1.127 349 I CA -0.177 60.891 61.300 -0.387 0.000 1.247 349 I CB 0.840 38.239 38.000 -1.002 0.000 1.460 349 I HN -0.233 nan 8.210 nan 0.000 0.511 350 K N 3.689 124.010 120.400 -0.132 0.000 2.098 350 K HA 0.131 4.451 4.320 0.000 0.000 0.203 350 K C 0.341 176.881 176.600 -0.100 0.000 1.051 350 K CA 0.748 56.978 56.287 -0.095 0.000 0.957 350 K CB 0.337 32.812 32.500 -0.041 0.000 0.738 350 K HN 0.359 nan 8.250 nan 0.000 0.447 351 L N 0.713 121.865 121.223 -0.119 0.000 2.541 351 L HA 0.268 4.608 4.340 0.000 0.000 0.266 351 L C -1.363 175.402 176.870 -0.176 0.000 0.966 351 L CA -0.550 54.225 54.840 -0.109 0.000 0.871 351 L CB 1.949 43.971 42.059 -0.062 0.000 1.232 351 L HN -0.273 nan 8.230 nan 0.000 0.408 352 V N 5.996 125.820 119.914 -0.150 0.000 2.508 352 V HA 0.231 4.351 4.120 0.000 0.000 0.281 352 V C 0.802 176.826 176.094 -0.116 0.000 1.041 352 V CA -0.129 62.081 62.300 -0.149 0.000 1.016 352 V CB 1.034 32.826 31.823 -0.051 0.000 0.984 352 V HN 0.788 nan 8.190 nan 0.000 0.478 353 K N 3.473 123.765 120.400 -0.181 0.000 2.308 353 K HA 0.377 4.697 4.320 0.000 0.000 0.197 353 K C 0.204 176.866 176.600 0.104 0.000 1.049 353 K CA 0.520 56.755 56.287 -0.086 0.000 0.991 353 K CB 0.411 32.745 32.500 -0.277 0.000 0.836 353 K HN 0.655 nan 8.250 nan 0.000 0.500 354 M N 0.282 119.933 119.600 0.084 0.000 2.365 354 M HA 0.278 4.758 4.480 0.000 0.000 0.287 354 M C -1.752 174.644 176.300 0.160 0.000 1.154 354 M CA -0.417 54.920 55.300 0.063 0.000 0.941 354 M CB 2.136 34.713 32.600 -0.038 0.000 1.704 354 M HN 0.051 nan 8.290 nan 0.000 0.479 355 S N 2.289 118.107 115.700 0.197 0.000 2.568 355 S HA 0.751 5.221 4.470 0.000 0.000 0.293 355 S C -1.448 173.387 174.600 0.392 0.000 1.089 355 S CA -0.735 57.655 58.200 0.316 0.000 0.945 355 S CB 0.939 64.381 63.200 0.403 0.000 1.077 355 S HN 0.687 nan 8.310 nan 0.000 0.485 356 W N 1.855 123.216 121.300 0.102 0.000 2.158 356 W HA 0.355 5.015 4.660 -0.000 0.000 0.339 356 W C 1.069 177.668 176.519 0.134 0.000 1.294 356 W CA -0.625 56.785 57.345 0.108 0.000 1.231 356 W CB 0.087 29.627 29.460 0.133 0.000 1.143 356 W HN 0.599 nan 8.180 nan 0.000 0.571 357 Q N 0.808 120.790 119.800 0.303 0.000 2.318 357 Q HA 0.130 4.470 4.340 0.000 0.000 0.222 357 Q C 0.810 177.000 176.000 0.317 0.000 1.003 357 Q CA -0.144 55.816 55.803 0.261 0.000 0.936 357 Q CB 0.749 29.595 28.738 0.180 0.000 1.204 357 Q HN 0.625 nan 8.270 nan 0.000 0.524 358 T N -1.556 113.176 114.554 0.296 0.000 2.785 358 T HA 0.344 4.694 4.350 0.000 0.000 0.341 358 T C 0.020 174.889 174.700 0.281 0.000 1.093 358 T CA 0.593 62.873 62.100 0.300 0.000 1.103 358 T CB 0.396 69.381 68.868 0.195 0.000 1.011 358 T HN 0.795 nan 8.240 nan 0.000 0.549 359 K N 0.000 120.548 120.400 0.246 0.000 2.780 359 K HA 0.000 4.320 4.320 0.000 0.000 0.191 359 K CA 0.000 nan 56.287 nan 0.000 0.838 359 K CB 0.000 nan 32.500 nan 0.000 1.064 359 K HN 0.000 nan 8.250 nan 0.000 0.543