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 1pvh_1_C DATA FIRST_RESID 101 DATA SEQUENCE GLPPEKPKNL ScIVNEGKKM RcEWDGGRET HLETNFTLKS EWATHKFADc DATA SEQUENCE KAKRDTPTSc TVDYSTVYFV NIEVWVEAEN ALGKVTSDHI NFDPVYKVKP DATA SEQUENCE NPPHNLSVIN SEELSSILKL TWTNPSIKSV IILKYNIQYR TKDASTWSQI DATA SEQUENCE PPEDTASTRS SFTVQDLKPF TEYVFRIRCM KEDGKGYWSD WSEEASGITY DATA SEQUENCE E 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G C 0.000 174.960 174.900 0.101 0.000 0.946 101 G CA 0.000 45.175 45.100 0.124 0.000 0.502 102 L N 2.437 123.710 121.223 0.085 0.000 2.327 102 L HA 0.690 5.030 4.340 -0.000 0.000 0.258 102 L C -2.203 174.679 176.870 0.020 0.000 1.024 102 L CA -2.503 52.364 54.840 0.046 0.000 0.825 102 L CB 3.470 45.553 42.059 0.041 0.000 1.386 102 L HN 0.325 nan 8.230 nan 0.000 0.417 103 P HA 0.225 nan 4.420 nan 0.000 0.277 103 P C -2.762 174.543 177.300 0.009 0.000 1.240 103 P CA -1.716 61.388 63.100 0.008 0.000 0.798 103 P CB 0.275 31.982 31.700 0.011 0.000 0.979 104 P HA 0.172 nan 4.420 nan 0.000 0.275 104 P C -0.195 177.141 177.300 0.060 0.000 1.228 104 P CA 0.091 63.208 63.100 0.028 0.000 0.786 104 P CB 0.941 32.636 31.700 -0.009 0.000 0.927 105 E N 1.178 121.433 120.200 0.091 0.000 2.349 105 E HA 0.123 4.473 4.350 -0.000 0.000 0.265 105 E C 0.205 176.877 176.600 0.120 0.000 1.064 105 E CA -0.708 55.746 56.400 0.090 0.000 0.886 105 E CB 0.809 30.561 29.700 0.086 0.000 1.036 105 E HN 0.334 nan 8.360 nan 0.000 0.413 106 K N 3.106 123.563 120.400 0.094 0.000 2.453 106 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 106 K C -2.314 174.363 176.600 0.129 0.000 1.045 106 K CA -1.210 55.137 56.287 0.100 0.000 1.059 106 K CB 0.177 32.719 32.500 0.071 0.000 0.901 106 K HN 0.145 nan 8.250 nan 0.000 0.475 107 P HA -0.011 nan 4.420 nan 0.000 0.269 107 P C -1.196 176.189 177.300 0.142 0.000 1.215 107 P CA 0.075 63.279 63.100 0.174 0.000 0.780 107 P CB 0.606 32.365 31.700 0.097 0.000 0.898 108 K N 0.356 120.854 120.400 0.163 0.000 2.522 108 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 108 K C -0.702 175.986 176.600 0.146 0.000 1.006 108 K CA -0.973 55.395 56.287 0.135 0.000 0.890 108 K CB 0.917 33.474 32.500 0.096 0.000 1.475 108 K HN 0.139 nan 8.250 nan 0.000 0.441 109 N N -0.220 118.551 118.700 0.117 0.000 2.780 109 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 109 N C -0.909 174.683 175.510 0.136 0.000 1.102 109 N CA 0.457 53.568 53.050 0.101 0.000 0.697 109 N CB -1.253 37.277 38.487 0.070 0.000 1.028 109 N HN 0.641 nan 8.380 nan 0.000 0.554 110 L N 1.215 122.540 121.223 0.171 0.000 2.455 110 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 110 L C 0.423 177.379 176.870 0.143 0.000 1.174 110 L CA 0.150 55.116 54.840 0.210 0.000 0.869 110 L CB 0.636 42.819 42.059 0.207 0.000 1.130 110 L HN 0.325 nan 8.230 nan 0.000 0.474 111 S N 3.770 119.547 115.700 0.128 0.000 2.536 111 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 111 S C -0.823 173.805 174.600 0.047 0.000 1.134 111 S CA -0.968 57.267 58.200 0.057 0.000 0.897 111 S CB 0.876 64.110 63.200 0.056 0.000 1.094 111 S HN 0.724 nan 8.310 nan 0.000 0.473 112 c N 2.191 120.770 118.600 -0.035 0.000 2.562 112 c HA 0.873 5.443 4.570 -0.000 0.000 0.332 112 c C -0.152 173.938 174.090 -0.000 0.000 1.201 112 c CA -0.731 55.589 56.329 -0.015 0.000 1.803 112 c CB 0.823 43.346 42.510 0.022 0.000 2.328 112 c HN 1.003 nan 8.230 nan 0.000 0.500 113 I N 0.736 121.296 120.570 -0.016 0.000 2.802 113 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 113 I C -1.504 174.599 176.117 -0.023 0.000 1.176 113 I CA -0.401 60.880 61.300 -0.031 0.000 1.025 113 I CB 1.870 39.683 38.000 -0.312 0.000 1.243 113 I HN 0.423 nan 8.210 nan 0.000 0.424 114 V N 5.782 125.713 119.914 0.027 0.000 2.340 114 V HA 0.355 4.475 4.120 -0.000 0.000 0.277 114 V C -0.454 175.651 176.094 0.019 0.000 1.017 114 V CA -0.680 61.635 62.300 0.025 0.000 0.820 114 V CB 0.881 32.760 31.823 0.094 0.000 1.028 114 V HN 0.710 nan 8.190 nan 0.000 0.436 115 N N 2.826 121.507 118.700 -0.032 0.000 2.492 115 N HA 0.121 4.861 4.740 -0.000 0.000 0.262 115 N C 0.229 175.742 175.510 0.004 0.000 1.202 115 N CA -0.048 52.984 53.050 -0.030 0.000 0.926 115 N CB 0.725 39.178 38.487 -0.057 0.000 1.078 115 N HN 0.720 nan 8.380 nan 0.000 0.454 116 E N 1.041 121.253 120.200 0.020 0.000 2.529 116 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 116 E C 0.994 177.608 176.600 0.024 0.000 0.966 116 E CA 0.814 57.239 56.400 0.043 0.000 0.937 116 E CB 0.074 29.795 29.700 0.034 0.000 0.923 116 E HN 0.800 nan 8.360 nan 0.000 0.468 117 G N 4.114 112.935 108.800 0.035 0.000 2.299 117 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 117 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 117 G C 0.171 175.061 174.900 -0.016 0.000 1.027 117 G CA 0.483 45.590 45.100 0.011 0.000 0.619 117 G HN 0.532 nan 8.290 nan 0.000 0.513 118 K N 0.680 121.063 120.400 -0.028 0.000 2.132 118 K HA 0.561 4.881 4.320 -0.000 0.000 0.241 118 K C 0.290 176.838 176.600 -0.086 0.000 1.000 118 K CA -0.714 55.540 56.287 -0.055 0.000 0.911 118 K CB 1.054 33.519 32.500 -0.058 0.000 1.093 118 K HN 0.156 nan 8.250 nan 0.000 0.460 119 K N 1.034 121.364 120.400 -0.116 0.000 2.202 119 K HA 0.144 4.464 4.320 -0.000 0.000 0.264 119 K C 0.322 176.815 176.600 -0.179 0.000 1.010 119 K CA -0.291 55.887 56.287 -0.180 0.000 0.940 119 K CB 0.688 33.059 32.500 -0.215 0.000 0.983 119 K HN 0.451 nan 8.250 nan 0.000 0.475 120 M N 1.999 121.461 119.600 -0.229 0.000 2.252 120 M HA -0.014 4.466 4.480 -0.000 0.000 0.321 120 M C -0.039 176.179 176.300 -0.137 0.000 1.070 120 M CA 0.860 56.068 55.300 -0.154 0.000 1.143 120 M CB 0.446 32.964 32.600 -0.137 0.000 1.498 120 M HN 0.476 nan 8.290 nan 0.000 0.445 121 R N 3.625 124.080 120.500 -0.075 0.000 2.538 121 R HA 0.510 4.850 4.340 -0.000 0.000 0.292 121 R C -2.141 174.155 176.300 -0.007 0.000 1.008 121 R CA -0.619 55.447 56.100 -0.056 0.000 0.896 121 R CB 1.360 31.609 30.300 -0.085 0.000 1.187 121 R HN 0.872 nan 8.270 nan 0.000 0.440 122 c N 2.327 120.965 118.600 0.062 0.000 2.493 122 c HA 0.614 5.184 4.570 -0.000 0.000 0.326 122 c C -0.185 174.003 174.090 0.164 0.000 1.200 122 c CA -0.632 55.782 56.329 0.142 0.000 1.739 122 c CB 1.510 44.155 42.510 0.225 0.000 2.300 122 c HN 0.871 nan 8.230 nan 0.000 0.500 123 E N 0.742 121.012 120.200 0.117 0.000 2.343 123 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 123 E C -1.780 174.860 176.600 0.067 0.000 0.895 123 E CA -0.467 55.847 56.400 -0.143 0.000 0.767 123 E CB 1.992 31.562 29.700 -0.217 0.000 1.248 123 E HN 0.834 nan 8.360 nan 0.000 0.440 124 W N 1.341 122.573 121.300 -0.112 0.000 3.025 124 W HA 0.520 5.180 4.660 -0.000 0.000 0.343 124 W C -1.647 174.785 176.519 -0.145 0.000 1.246 124 W CA -0.813 56.468 57.345 -0.107 0.000 1.178 124 W CB 0.427 29.824 29.460 -0.106 0.000 1.463 124 W HN 0.136 nan 8.180 nan 0.000 0.578 125 D N 1.083 121.513 120.400 0.051 0.000 2.317 125 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 125 D C 1.162 177.517 176.300 0.093 0.000 1.112 125 D CA 0.132 54.121 54.000 -0.019 0.000 0.840 125 D CB 1.790 42.601 40.800 0.020 0.000 1.078 125 D HN 0.778 nan 8.370 nan 0.000 0.486 126 G N 2.014 110.805 108.800 -0.016 0.000 2.418 126 G HA2 0.209 4.169 3.960 -0.000 0.000 0.217 126 G HA3 0.209 4.169 3.960 -0.000 0.000 0.217 126 G C 0.845 175.866 174.900 0.202 0.000 1.158 126 G CA 0.755 45.908 45.100 0.088 0.000 0.771 126 G HN 0.854 nan 8.290 nan 0.000 0.545 127 G N -0.807 108.063 108.800 0.117 0.000 2.362 127 G HA2 0.244 4.204 3.960 -0.000 0.000 0.517 127 G HA3 0.244 4.204 3.960 -0.000 0.000 0.517 127 G C -0.419 174.520 174.900 0.066 0.000 1.256 127 G CA -0.261 44.900 45.100 0.101 0.000 1.027 127 G HN 0.972 nan 8.290 nan 0.000 0.491 128 R N 0.146 120.672 120.500 0.043 0.000 2.537 128 R HA 0.546 4.886 4.340 -0.000 0.000 0.280 128 R C 0.255 176.535 176.300 -0.034 0.000 1.058 128 R CA 0.038 56.141 56.100 0.004 0.000 1.057 128 R CB 0.516 30.816 30.300 0.001 0.000 0.973 128 R HN 0.738 nan 8.270 nan 0.000 0.438 129 E N 1.710 121.856 120.200 -0.090 0.000 2.558 129 E HA -0.067 4.283 4.350 -0.000 0.000 0.255 129 E C -0.214 176.171 176.600 -0.359 0.000 0.968 129 E CA 0.809 57.093 56.400 -0.193 0.000 0.939 129 E CB 0.616 30.170 29.700 -0.243 0.000 0.921 129 E HN 0.671 nan 8.360 nan 0.000 0.477 130 T N 4.580 118.992 114.554 -0.236 0.000 3.054 130 T HA -0.038 4.312 4.350 -0.000 0.000 0.259 130 T C -0.010 174.607 174.700 -0.138 0.000 1.092 130 T CA 0.733 62.731 62.100 -0.170 0.000 1.121 130 T CB -0.178 68.660 68.868 -0.050 0.000 0.912 130 T HN 0.614 nan 8.240 nan 0.000 0.489 131 H N -0.827 118.260 119.070 0.028 0.000 3.641 131 H HA -0.118 4.438 4.556 -0.000 0.000 0.193 131 H C 0.124 175.460 175.328 0.014 0.000 1.013 131 H CA 0.756 56.816 56.048 0.020 0.000 1.212 131 H CB -1.906 27.866 29.762 0.017 0.000 1.089 131 H HN 0.346 nan 8.280 nan 0.000 0.339 132 L N 0.410 121.684 121.223 0.086 0.000 2.298 132 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 132 L C 0.890 177.772 176.870 0.020 0.000 1.010 132 L CA -0.981 53.888 54.840 0.048 0.000 0.812 132 L CB 1.366 43.441 42.059 0.027 0.000 1.331 132 L HN -0.117 nan 8.230 nan 0.000 0.450 133 E N 0.841 121.045 120.200 0.006 0.000 2.129 133 E HA 0.184 4.534 4.350 -0.000 0.000 0.283 133 E C -1.272 175.302 176.600 -0.044 0.000 1.080 133 E CA 0.027 56.424 56.400 -0.007 0.000 0.867 133 E CB 0.574 30.272 29.700 -0.003 0.000 1.056 133 E HN 0.405 nan 8.360 nan 0.000 0.404 134 T N 5.109 119.620 114.554 -0.071 0.000 2.797 134 T HA 0.414 4.764 4.350 -0.000 0.000 0.279 134 T C -0.395 174.144 174.700 -0.267 0.000 0.991 134 T CA -0.922 61.066 62.100 -0.187 0.000 0.979 134 T CB 0.707 69.431 68.868 -0.240 0.000 0.943 134 T HN 0.329 nan 8.240 nan 0.000 0.444 135 N N 1.995 120.512 118.700 -0.305 0.000 2.421 135 N HA 0.453 5.193 4.740 -0.000 0.000 0.285 135 N C -1.332 173.940 175.510 -0.397 0.000 1.027 135 N CA -0.315 52.590 53.050 -0.242 0.000 0.918 135 N CB 1.258 39.681 38.487 -0.106 0.000 1.152 135 N HN 0.380 nan 8.380 nan 0.000 0.485 136 F N 0.455 120.450 119.950 0.074 0.000 2.444 136 F HA 0.342 4.869 4.527 -0.000 0.000 0.342 136 F C 0.534 176.321 175.800 -0.022 0.000 1.121 136 F CA -0.399 57.632 58.000 0.051 0.000 0.997 136 F CB 1.759 40.926 39.000 0.278 0.000 1.130 136 F HN 0.108 nan 8.300 nan 0.000 0.454 137 T N 4.677 119.251 114.554 0.035 0.000 2.841 137 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 137 T C -1.161 173.390 174.700 -0.248 0.000 0.991 137 T CA -0.487 61.568 62.100 -0.074 0.000 0.966 137 T CB 1.434 70.255 68.868 -0.078 0.000 0.962 137 T HN 0.367 nan 8.240 nan 0.000 0.438 138 L N 4.493 125.568 121.223 -0.246 0.000 2.260 138 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 138 L C -0.366 176.278 176.870 -0.377 0.000 1.057 138 L CA -0.118 54.520 54.840 -0.336 0.000 0.811 138 L CB 0.069 42.029 42.059 -0.166 0.000 1.184 138 L HN 0.329 nan 8.230 nan 0.000 0.429 139 K N 3.541 123.533 120.400 -0.680 0.000 2.138 139 K HA 0.680 5.000 4.320 -0.000 0.000 0.263 139 K C -0.638 175.502 176.600 -0.766 0.000 0.965 139 K CA -0.399 55.349 56.287 -0.898 0.000 0.868 139 K CB 1.732 33.166 32.500 -1.777 0.000 1.083 139 K HN 0.735 nan 8.250 nan 0.000 0.443 140 S N 0.409 115.831 115.700 -0.463 0.000 2.536 140 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 140 S C -1.145 173.407 174.600 -0.079 0.000 1.134 140 S CA -0.954 57.116 58.200 -0.216 0.000 0.897 140 S CB 2.290 65.462 63.200 -0.047 0.000 1.094 140 S HN 0.610 nan 8.310 nan 0.000 0.473 141 E N 1.446 121.678 120.200 0.052 0.000 2.378 141 E HA 0.358 4.708 4.350 -0.000 0.000 0.283 141 E C -1.654 175.116 176.600 0.283 0.000 0.979 141 E CA -0.950 55.532 56.400 0.135 0.000 0.795 141 E CB 0.621 30.364 29.700 0.071 0.000 1.221 141 E HN 0.549 nan 8.360 nan 0.000 0.428 142 W N 1.121 122.519 121.300 0.164 0.000 2.089 142 W HA 0.498 5.158 4.660 -0.000 0.000 0.362 142 W C 1.414 177.968 176.519 0.059 0.000 1.362 142 W CA -0.166 57.253 57.345 0.124 0.000 1.460 142 W CB 0.664 30.205 29.460 0.136 0.000 1.204 142 W HN 0.855 nan 8.180 nan 0.000 0.657 143 A N 0.057 123.045 122.820 0.280 0.000 2.168 143 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 143 A C 1.424 179.093 177.584 0.142 0.000 1.152 143 A CA 1.881 54.014 52.037 0.159 0.000 0.716 143 A CB -0.786 18.269 19.000 0.092 0.000 0.794 143 A HN 0.538 nan 8.150 nan 0.000 0.465 144 T N -4.781 109.894 114.554 0.201 0.000 3.091 144 T HA 0.377 4.727 4.350 -0.000 0.000 0.277 144 T C -0.074 174.740 174.700 0.191 0.000 0.996 144 T CA 0.234 62.429 62.100 0.159 0.000 0.897 144 T CB -0.276 68.674 68.868 0.137 0.000 1.109 144 T HN 0.483 nan 8.240 nan 0.000 0.534 145 H N 0.283 119.361 119.070 0.013 0.000 3.137 145 H HA 0.435 4.991 4.556 -0.000 0.000 0.336 145 H C -1.359 173.719 175.328 -0.417 0.000 1.055 145 H CA -0.589 55.320 56.048 -0.232 0.000 1.349 145 H CB 1.232 30.776 29.762 -0.363 0.000 1.939 145 H HN -0.111 nan 8.280 nan 0.000 0.487 146 K N 4.972 124.863 120.400 -0.849 0.000 2.312 146 K HA 0.185 4.505 4.320 -0.000 0.000 0.287 146 K C -0.785 175.225 176.600 -0.983 0.000 1.062 146 K CA -0.076 55.826 56.287 -0.641 0.000 0.934 146 K CB -0.033 32.237 32.500 -0.382 0.000 1.027 146 K HN 0.361 nan 8.250 nan 0.000 0.478 147 F N 0.885 120.484 119.950 -0.586 0.000 2.362 147 F HA 0.332 4.859 4.527 -0.000 0.000 0.311 147 F C 1.028 176.640 175.800 -0.312 0.000 1.161 147 F CA -0.518 57.160 58.000 -0.537 0.000 1.085 147 F CB 0.533 39.041 39.000 -0.821 0.000 1.311 147 F HN 0.508 nan 8.300 nan 0.000 0.524 148 A N 1.329 124.187 122.820 0.063 0.000 2.488 148 A HA 0.160 4.480 4.320 -0.000 0.000 0.249 148 A C -0.299 177.297 177.584 0.020 0.000 1.083 148 A CA -0.626 51.429 52.037 0.030 0.000 0.768 148 A CB -0.360 18.685 19.000 0.076 0.000 1.017 148 A HN 0.624 nan 8.150 nan 0.000 0.496 149 D N 0.117 120.493 120.400 -0.041 0.000 2.400 149 D HA 0.213 4.853 4.640 -0.000 0.000 0.238 149 D C -0.304 175.977 176.300 -0.033 0.000 1.157 149 D CA 0.367 54.323 54.000 -0.073 0.000 0.889 149 D CB 0.891 41.637 40.800 -0.090 0.000 1.199 149 D HN 0.488 nan 8.370 nan 0.000 0.436 150 c N 2.394 120.965 118.600 -0.048 0.000 2.322 150 c HA 0.356 4.926 4.570 -0.000 0.000 0.324 150 c C -0.171 173.923 174.090 0.006 0.000 1.249 150 c CA -0.806 55.516 56.329 -0.012 0.000 1.453 150 c CB -0.315 42.189 42.510 -0.010 0.000 2.145 150 c HN 0.472 nan 8.230 nan 0.000 0.466 151 K N 4.730 125.147 120.400 0.028 0.000 2.234 151 K HA 0.638 4.958 4.320 -0.000 0.000 0.277 151 K C 0.164 176.830 176.600 0.109 0.000 1.038 151 K CA -0.198 56.125 56.287 0.060 0.000 0.888 151 K CB 1.094 33.615 32.500 0.036 0.000 1.091 151 K HN 0.855 nan 8.250 nan 0.000 0.467 152 A N 4.385 127.324 122.820 0.199 0.000 2.488 152 A HA 0.120 4.440 4.320 -0.000 0.000 0.249 152 A C -0.344 177.331 177.584 0.152 0.000 1.083 152 A CA -0.104 52.074 52.037 0.235 0.000 0.768 152 A CB 0.132 19.393 19.000 0.435 0.000 1.017 152 A HN 0.753 nan 8.150 nan 0.000 0.496 153 K N 0.969 121.424 120.400 0.092 0.000 2.180 153 K HA 0.272 4.592 4.320 -0.000 0.000 0.251 153 K C 1.193 177.831 176.600 0.064 0.000 1.014 153 K CA 0.087 56.408 56.287 0.058 0.000 0.913 153 K CB 0.326 32.842 32.500 0.026 0.000 1.008 153 K HN 0.654 nan 8.250 nan 0.000 0.490 154 R N 0.648 121.177 120.500 0.048 0.000 2.073 154 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 154 R C 1.238 177.554 176.300 0.026 0.000 1.120 154 R CA 1.319 57.447 56.100 0.048 0.000 0.967 154 R CB -0.399 29.922 30.300 0.035 0.000 0.862 154 R HN 0.610 nan 8.270 nan 0.000 0.436 155 D N 0.433 120.840 120.400 0.011 0.000 2.116 155 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 155 D C 0.483 176.768 176.300 -0.025 0.000 0.998 155 D CA 1.995 55.990 54.000 -0.007 0.000 0.836 155 D CB -0.255 40.537 40.800 -0.012 0.000 0.951 155 D HN 0.396 nan 8.370 nan 0.000 0.449 156 T N -1.679 112.857 114.554 -0.030 0.000 3.331 156 T HA 0.300 4.650 4.350 -0.000 0.000 0.381 156 T C -2.002 172.655 174.700 -0.071 0.000 1.656 156 T CA -1.486 60.569 62.100 -0.076 0.000 1.453 156 T CB 1.990 70.804 68.868 -0.090 0.000 1.066 156 T HN -0.092 nan 8.240 nan 0.000 0.655 157 P HA -0.070 nan 4.420 nan 0.000 0.220 157 P C 0.992 178.229 177.300 -0.105 0.000 1.148 157 P CA 1.060 64.187 63.100 0.045 0.000 0.803 157 P CB -0.069 31.694 31.700 0.105 0.000 0.782 158 T N -3.653 110.596 114.554 -0.509 0.000 3.293 158 T HA 0.382 4.732 4.350 -0.000 0.000 0.276 158 T C 0.153 173.642 174.700 -2.018 0.000 1.003 158 T CA -0.503 60.779 62.100 -1.363 0.000 0.916 158 T CB -0.683 67.506 68.868 -1.133 0.000 1.134 158 T HN 0.142 nan 8.240 nan 0.000 0.530 159 S N -0.309 114.680 115.700 -1.184 0.000 2.533 159 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 159 S C -1.368 173.163 174.600 -0.115 0.000 1.143 159 S CA -0.706 57.072 58.200 -0.703 0.000 0.891 159 S CB 1.691 64.642 63.200 -0.415 0.000 1.105 159 S HN 0.442 nan 8.310 nan 0.000 0.468 160 c N 2.612 121.285 118.600 0.120 0.000 2.783 160 c HA 0.819 5.389 4.570 -0.000 0.000 0.312 160 c C -0.550 173.561 174.090 0.036 0.000 1.182 160 c CA -0.046 56.365 56.329 0.136 0.000 1.432 160 c CB 1.302 43.954 42.510 0.238 0.000 1.933 160 c HN 0.983 nan 8.230 nan 0.000 0.473 161 T N 4.421 118.962 114.554 -0.023 0.000 2.772 161 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 161 T C 0.243 174.870 174.700 -0.122 0.000 0.994 161 T CA -0.328 61.722 62.100 -0.082 0.000 0.951 161 T CB 0.838 69.655 68.868 -0.085 0.000 0.933 161 T HN 0.909 nan 8.240 nan 0.000 0.447 162 V N 1.518 121.299 119.914 -0.222 0.000 3.432 162 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 162 V C 1.209 177.118 176.094 -0.307 0.000 1.107 162 V CA 0.006 62.110 62.300 -0.326 0.000 1.153 162 V CB 0.679 32.046 31.823 -0.761 0.000 1.072 162 V HN 0.922 nan 8.190 nan 0.000 0.485 163 D N 0.213 120.492 120.400 -0.201 0.000 2.360 163 D HA 0.037 4.677 4.640 -0.000 0.000 0.210 163 D C 0.374 176.643 176.300 -0.051 0.000 1.047 163 D CA -0.101 53.845 54.000 -0.090 0.000 0.854 163 D CB 0.009 40.812 40.800 0.005 0.000 0.936 163 D HN 0.812 nan 8.370 nan 0.000 0.514 164 Y N 1.132 121.358 120.300 -0.122 0.000 2.403 164 Y HA 0.545 5.095 4.550 -0.000 0.000 0.323 164 Y C 0.488 176.289 175.900 -0.166 0.000 1.226 164 Y CA -1.660 56.357 58.100 -0.138 0.000 1.235 164 Y CB 0.507 38.821 38.460 -0.244 0.000 1.248 164 Y HN -0.144 nan 8.280 nan 0.000 0.489 165 S N -0.082 115.628 115.700 0.016 0.000 2.586 165 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 165 S C -0.255 174.312 174.600 -0.055 0.000 1.281 165 S CA -0.888 57.275 58.200 -0.061 0.000 1.035 165 S CB 0.775 63.964 63.200 -0.018 0.000 0.962 165 S HN 0.714 nan 8.310 nan 0.000 0.512 166 T N 2.422 116.882 114.554 -0.157 0.000 2.853 166 T HA 0.321 4.671 4.350 -0.000 0.000 0.298 166 T C -0.246 174.285 174.700 -0.282 0.000 0.978 166 T CA -0.295 61.660 62.100 -0.241 0.000 1.152 166 T CB 0.086 68.724 68.868 -0.384 0.000 0.914 166 T HN 0.547 nan 8.240 nan 0.000 0.539 167 V N 5.043 124.861 119.914 -0.160 0.000 2.376 167 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 167 V C -0.660 175.330 176.094 -0.173 0.000 1.015 167 V CA -1.096 61.164 62.300 -0.066 0.000 0.834 167 V CB 0.408 32.417 31.823 0.309 0.000 1.001 167 V HN 0.728 nan 8.190 nan 0.000 0.428 168 Y N 4.279 124.514 120.300 -0.108 0.000 2.326 168 Y HA 0.502 5.052 4.550 -0.000 0.000 0.333 168 Y C 0.797 176.477 175.900 -0.367 0.000 1.240 168 Y CA -0.760 57.082 58.100 -0.431 0.000 1.365 168 Y CB 0.220 38.170 38.460 -0.849 0.000 1.289 168 Y HN 0.638 nan 8.280 nan 0.000 0.548 169 F N -1.336 118.688 119.950 0.122 0.000 2.884 169 F HA -0.190 4.337 4.527 -0.000 0.000 0.294 169 F C -0.769 174.994 175.800 -0.062 0.000 0.723 169 F CA -0.356 57.651 58.000 0.011 0.000 1.294 169 F CB -2.177 36.823 39.000 -0.000 0.000 1.551 169 F HN 0.117 nan 8.300 nan 0.000 0.363 170 V N 0.479 120.400 119.914 0.011 0.000 2.447 170 V HA 0.366 4.486 4.120 -0.000 0.000 0.292 170 V C 0.253 176.283 176.094 -0.107 0.000 1.021 170 V CA -1.226 60.957 62.300 -0.194 0.000 0.850 170 V CB 1.810 33.276 31.823 -0.595 0.000 1.005 170 V HN 0.144 nan 8.190 nan 0.000 0.426 171 N N 3.845 122.513 118.700 -0.053 0.000 2.458 171 N HA 0.256 4.996 4.740 -0.000 0.000 0.258 171 N C -0.572 174.965 175.510 0.046 0.000 1.219 171 N CA 0.155 53.205 53.050 0.001 0.000 0.902 171 N CB 0.573 39.083 38.487 0.038 0.000 1.076 171 N HN 0.516 nan 8.380 nan 0.000 0.455 172 I N 1.427 121.963 120.570 -0.057 0.000 2.498 172 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 172 I C -0.396 175.622 176.117 -0.165 0.000 1.032 172 I CA -0.900 60.413 61.300 0.022 0.000 1.073 172 I CB 1.569 39.541 38.000 -0.046 0.000 1.251 172 I HN 0.580 nan 8.210 nan 0.000 0.426 173 E N 5.911 126.132 120.200 0.035 0.000 2.216 173 E HA 0.661 5.011 4.350 -0.000 0.000 0.279 173 E C -1.624 175.034 176.600 0.098 0.000 0.997 173 E CA -0.475 55.978 56.400 0.089 0.000 0.817 173 E CB 1.487 31.313 29.700 0.209 0.000 1.096 173 E HN 0.417 nan 8.360 nan 0.000 0.393 174 V N 4.553 124.561 119.914 0.157 0.000 2.925 174 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 174 V C -1.220 175.012 176.094 0.230 0.000 1.104 174 V CA -0.700 61.664 62.300 0.106 0.000 0.954 174 V CB 1.301 33.221 31.823 0.162 0.000 1.022 174 V HN 0.888 nan 8.190 nan 0.000 0.427 175 W N 2.597 123.815 121.300 -0.137 0.000 3.059 175 W HA 0.823 5.483 4.660 0.000 0.000 0.329 175 W C -2.414 174.000 176.519 -0.175 0.000 1.246 175 W CA -1.027 56.236 57.345 -0.137 0.000 1.190 175 W CB 0.952 30.274 29.460 -0.230 0.000 1.423 175 W HN 0.371 nan 8.180 nan 0.000 0.571 176 V N 1.795 121.698 119.914 -0.018 0.000 2.555 176 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 176 V C -0.603 175.484 176.094 -0.013 0.000 1.038 176 V CA -0.851 61.279 62.300 -0.283 0.000 0.887 176 V CB 1.451 32.833 31.823 -0.736 0.000 0.991 176 V HN 0.632 nan 8.190 nan 0.000 0.434 177 E N 2.052 122.224 120.200 -0.047 0.000 2.158 177 E HA 0.734 5.084 4.350 -0.000 0.000 0.271 177 E C -0.648 175.971 176.600 0.032 0.000 0.911 177 E CA -0.491 55.947 56.400 0.063 0.000 0.767 177 E CB 1.931 31.673 29.700 0.071 0.000 1.120 177 E HN 0.906 nan 8.360 nan 0.000 0.405 178 A N 3.985 126.821 122.820 0.027 0.000 2.350 178 A HA 0.636 4.956 4.320 -0.000 0.000 0.324 178 A C -0.822 176.674 177.584 -0.147 0.000 1.118 178 A CA -0.487 51.463 52.037 -0.144 0.000 0.783 178 A CB 1.359 20.363 19.000 0.007 0.000 1.236 178 A HN 0.689 nan 8.150 nan 0.000 0.457 179 E N 1.319 121.373 120.200 -0.244 0.000 2.363 179 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 179 E C -1.799 174.714 176.600 -0.145 0.000 0.953 179 E CA -0.576 55.739 56.400 -0.141 0.000 0.778 179 E CB 1.491 31.137 29.700 -0.091 0.000 1.220 179 E HN 0.879 nan 8.360 nan 0.000 0.431 180 N N 1.511 120.158 118.700 -0.088 0.000 2.927 180 N HA 0.384 5.124 4.740 -0.000 0.000 0.248 180 N C 0.326 175.815 175.510 -0.035 0.000 1.443 180 N CA -0.088 52.923 53.050 -0.065 0.000 0.870 180 N CB 0.624 39.073 38.487 -0.064 0.000 1.444 180 N HN 0.397 nan 8.380 nan 0.000 0.519 181 A N -0.133 122.674 122.820 -0.022 0.000 2.023 181 A HA -0.153 4.167 4.320 -0.000 0.000 0.223 181 A C 1.501 179.080 177.584 -0.007 0.000 1.180 181 A CA 1.686 53.716 52.037 -0.011 0.000 0.659 181 A CB -1.040 17.957 19.000 -0.004 0.000 0.817 181 A HN 0.607 nan 8.150 nan 0.000 0.466 182 L N -2.379 118.840 121.223 -0.006 0.000 2.529 182 L HA 0.351 4.691 4.340 -0.000 0.000 0.223 182 L C 1.052 177.920 176.870 -0.003 0.000 1.113 182 L CA 0.314 55.153 54.840 -0.001 0.000 0.861 182 L CB -0.033 42.030 42.059 0.007 0.000 1.012 182 L HN 0.513 nan 8.230 nan 0.000 0.461 183 G N 0.128 108.921 108.800 -0.011 0.000 2.442 183 G HA2 0.231 4.191 3.960 -0.000 0.000 0.296 183 G HA3 0.231 4.191 3.960 -0.000 0.000 0.296 183 G C -1.923 172.968 174.900 -0.016 0.000 1.564 183 G CA -0.639 44.456 45.100 -0.008 0.000 0.828 183 G HN -0.168 nan 8.290 nan 0.000 0.571 184 K N 0.679 121.075 120.400 -0.007 0.000 2.450 184 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 184 K C -1.373 175.235 176.600 0.013 0.000 0.953 184 K CA -0.703 55.581 56.287 -0.005 0.000 0.844 184 K CB 2.144 34.644 32.500 0.001 0.000 1.103 184 K HN 0.556 nan 8.250 nan 0.000 0.429 185 V N 2.876 122.803 119.914 0.023 0.000 3.040 185 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 185 V C -0.970 175.172 176.094 0.079 0.000 1.115 185 V CA -0.301 62.025 62.300 0.044 0.000 0.998 185 V CB 2.385 34.234 31.823 0.044 0.000 1.042 185 V HN 0.978 nan 8.190 nan 0.000 0.433 186 T N 1.341 115.951 114.554 0.093 0.000 2.908 186 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 186 T C 0.038 174.823 174.700 0.141 0.000 1.034 186 T CA 0.059 62.257 62.100 0.163 0.000 1.010 186 T CB 1.592 70.576 68.868 0.194 0.000 1.068 186 T HN 1.256 nan 8.240 nan 0.000 0.481 187 S N 1.494 117.311 115.700 0.194 0.000 2.661 187 S HA 0.388 4.858 4.470 -0.000 0.000 0.265 187 S C -0.260 174.453 174.600 0.188 0.000 1.225 187 S CA -0.702 57.595 58.200 0.161 0.000 0.986 187 S CB 0.054 63.340 63.200 0.143 0.000 1.008 187 S HN 0.758 nan 8.310 nan 0.000 0.565 188 D N 0.744 121.232 120.400 0.147 0.000 2.362 188 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 188 D C 0.053 176.524 176.300 0.284 0.000 1.132 188 D CA 0.265 54.335 54.000 0.117 0.000 0.907 188 D CB 0.182 41.030 40.800 0.080 0.000 1.195 188 D HN 0.597 nan 8.370 nan 0.000 0.429 189 H N 0.145 119.245 119.070 0.049 0.000 2.505 189 H HA 0.470 5.026 4.556 -0.000 0.000 0.351 189 H C 0.164 175.587 175.328 0.159 0.000 1.151 189 H CA -0.808 55.320 56.048 0.133 0.000 1.339 189 H CB 1.433 31.212 29.762 0.028 0.000 1.483 189 H HN 0.291 nan 8.280 nan 0.000 0.558 190 I N -0.088 120.692 120.570 0.349 0.000 2.740 190 I HA 0.450 4.620 4.170 -0.000 0.000 0.303 190 I C -0.869 175.439 176.117 0.318 0.000 1.044 190 I CA -0.980 60.514 61.300 0.325 0.000 1.064 190 I CB 2.330 40.551 38.000 0.368 0.000 1.249 190 I HN 0.461 nan 8.210 nan 0.000 0.433 191 N N 5.040 123.918 118.700 0.297 0.000 2.480 191 N HA 0.557 5.297 4.740 -0.000 0.000 0.289 191 N C -1.786 173.869 175.510 0.241 0.000 1.073 191 N CA -0.241 52.905 53.050 0.161 0.000 0.885 191 N CB 2.149 40.717 38.487 0.135 0.000 1.421 191 N HN 0.738 nan 8.380 nan 0.000 0.503 192 F N 0.221 120.270 119.950 0.165 0.000 2.686 192 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 192 F C -0.976 174.945 175.800 0.202 0.000 1.128 192 F CA -1.144 56.968 58.000 0.186 0.000 0.946 192 F CB 0.842 39.949 39.000 0.178 0.000 1.336 192 F HN 0.066 nan 8.300 nan 0.000 0.457 193 D N 2.005 122.699 120.400 0.491 0.000 2.274 193 D HA 0.402 5.042 4.640 -0.000 0.000 0.239 193 D C -1.998 174.541 176.300 0.399 0.000 1.104 193 D CA -2.501 51.676 54.000 0.295 0.000 0.840 193 D CB 1.941 42.860 40.800 0.198 0.000 1.100 193 D HN 0.240 nan 8.370 nan 0.000 0.477 194 P HA -0.169 nan 4.420 nan 0.000 0.221 194 P C 1.424 178.897 177.300 0.288 0.000 1.141 194 P CA 0.405 63.740 63.100 0.392 0.000 0.794 194 P CB 0.401 32.218 31.700 0.194 0.000 0.764 195 V N -1.728 118.211 119.914 0.042 0.000 2.626 195 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 195 V C 1.230 177.138 176.094 -0.309 0.000 1.067 195 V CA 1.650 63.760 62.300 -0.316 0.000 1.081 195 V CB -0.980 30.444 31.823 -0.665 0.000 0.686 195 V HN 0.104 nan 8.190 nan 0.000 0.468 196 Y N -0.259 120.048 120.300 0.012 0.000 2.462 196 Y HA 0.286 4.836 4.550 -0.000 0.000 0.293 196 Y C 1.445 177.266 175.900 -0.132 0.000 1.195 196 Y CA -0.147 57.912 58.100 -0.069 0.000 1.276 196 Y CB 0.155 38.589 38.460 -0.042 0.000 1.082 196 Y HN 0.136 nan 8.280 nan 0.000 0.514 197 K N 0.219 120.645 120.400 0.043 0.000 2.676 197 K HA 0.305 4.625 4.320 -0.000 0.000 0.205 197 K C -0.552 176.145 176.600 0.162 0.000 1.084 197 K CA -0.041 56.266 56.287 0.034 0.000 1.057 197 K CB 0.908 33.388 32.500 -0.033 0.000 0.791 197 K HN -0.032 nan 8.250 nan 0.000 0.484 198 V N 1.709 121.672 119.914 0.082 0.000 2.509 198 V HA 0.249 4.369 4.120 -0.000 0.000 0.284 198 V C 0.279 176.441 176.094 0.114 0.000 1.047 198 V CA -0.633 61.720 62.300 0.089 0.000 0.952 198 V CB 1.661 33.471 31.823 -0.023 0.000 0.988 198 V HN 0.106 nan 8.190 nan 0.000 0.469 199 K N 6.585 127.045 120.400 0.099 0.000 2.478 199 K HA 0.432 4.752 4.320 -0.000 0.000 0.236 199 K C -2.688 173.917 176.600 0.008 0.000 1.021 199 K CA -1.763 54.561 56.287 0.062 0.000 1.010 199 K CB 1.439 33.942 32.500 0.005 0.000 1.331 199 K HN 0.381 nan 8.250 nan 0.000 0.470 200 P HA -0.014 nan 4.420 nan 0.000 0.272 200 P C -0.693 176.609 177.300 0.004 0.000 1.248 200 P CA -0.346 62.749 63.100 -0.009 0.000 0.799 200 P CB 0.505 32.189 31.700 -0.025 0.000 0.997 201 N N 0.854 119.566 118.700 0.019 0.000 2.483 201 N HA 0.238 4.978 4.740 -0.000 0.000 0.269 201 N C -2.248 173.291 175.510 0.048 0.000 1.209 201 N CA -1.406 51.657 53.050 0.021 0.000 0.969 201 N CB -0.236 38.262 38.487 0.018 0.000 1.173 201 N HN 0.332 nan 8.380 nan 0.000 0.475 202 P HA 0.242 nan 4.420 nan 0.000 0.275 202 P C -2.644 174.751 177.300 0.159 0.000 1.228 202 P CA -1.009 62.133 63.100 0.072 0.000 0.786 202 P CB -0.085 31.651 31.700 0.059 0.000 0.927 203 P HA 0.057 nan 4.420 nan 0.000 0.269 203 P C -0.162 177.306 177.300 0.281 0.000 1.209 203 P CA 0.716 63.954 63.100 0.230 0.000 0.776 203 P CB 0.147 31.864 31.700 0.028 0.000 0.876 204 H N 0.149 119.321 119.070 0.170 0.000 2.864 204 H HA 0.437 4.993 4.556 -0.000 0.000 0.354 204 H C -0.120 175.312 175.328 0.173 0.000 1.208 204 H CA -1.122 55.011 56.048 0.142 0.000 1.191 204 H CB 0.486 30.312 29.762 0.107 0.000 1.889 204 H HN 0.232 nan 8.280 nan 0.000 0.574 205 N N -1.028 117.777 118.700 0.174 0.000 2.776 205 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 205 N C -0.543 175.039 175.510 0.119 0.000 1.111 205 N CA 0.471 53.580 53.050 0.098 0.000 0.711 205 N CB -1.633 36.850 38.487 -0.007 0.000 1.065 205 N HN 0.596 nan 8.380 nan 0.000 0.556 206 L N 0.780 122.099 121.223 0.159 0.000 2.490 206 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 206 L C 0.518 177.461 176.870 0.123 0.000 1.201 206 L CA 0.302 55.248 54.840 0.177 0.000 0.869 206 L CB 0.636 42.786 42.059 0.153 0.000 1.123 206 L HN 0.353 nan 8.230 nan 0.000 0.484 207 S N 3.456 119.213 115.700 0.095 0.000 2.550 207 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 207 S C -1.043 173.553 174.600 -0.007 0.000 1.145 207 S CA -0.917 57.312 58.200 0.049 0.000 0.852 207 S CB 1.309 64.532 63.200 0.037 0.000 1.119 207 S HN 0.496 nan 8.310 nan 0.000 0.465 208 V N 1.848 121.751 119.914 -0.018 0.000 2.667 208 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 208 V C -0.737 175.333 176.094 -0.040 0.000 1.048 208 V CA -0.622 61.633 62.300 -0.075 0.000 0.928 208 V CB 1.109 32.898 31.823 -0.057 0.000 1.004 208 V HN 0.919 nan 8.190 nan 0.000 0.444 209 I N 2.016 122.545 120.570 -0.069 0.000 3.006 209 I HA 0.437 4.607 4.170 -0.000 0.000 0.306 209 I C -0.329 175.737 176.117 -0.085 0.000 1.250 209 I CA -0.356 60.914 61.300 -0.050 0.000 0.996 209 I CB 2.381 40.351 38.000 -0.050 0.000 1.261 209 I HN 0.522 nan 8.210 nan 0.000 0.442 210 N N 0.858 119.507 118.700 -0.085 0.000 2.380 210 N HA 0.057 4.797 4.740 -0.000 0.000 0.255 210 N C 0.051 175.450 175.510 -0.186 0.000 1.158 210 N CA -0.172 52.752 53.050 -0.210 0.000 0.878 210 N CB 0.239 38.523 38.487 -0.339 0.000 1.138 210 N HN 0.554 nan 8.380 nan 0.000 0.509 211 S N -0.268 115.369 115.700 -0.106 0.000 3.597 211 S HA -0.016 4.454 4.470 -0.000 0.000 0.208 211 S C 0.831 175.380 174.600 -0.086 0.000 1.091 211 S CA 0.134 58.292 58.200 -0.070 0.000 1.103 211 S CB -0.152 63.010 63.200 -0.062 0.000 1.369 211 S HN 0.310 nan 8.310 nan 0.000 0.447 212 E N 1.038 121.172 120.200 -0.110 0.000 2.673 212 E HA 0.120 4.470 4.350 -0.000 0.000 0.215 212 E C 0.118 176.695 176.600 -0.038 0.000 0.935 212 E CA 0.123 56.468 56.400 -0.091 0.000 1.341 212 E CB -0.078 29.544 29.700 -0.130 0.000 1.277 212 E HN 0.569 nan 8.360 nan 0.000 0.667 213 E N 0.205 120.415 120.200 0.015 0.000 3.065 213 E HA -0.224 4.126 4.350 -0.000 0.000 0.277 213 E C -0.506 176.219 176.600 0.207 0.000 1.008 213 E CA 0.900 57.442 56.400 0.237 0.000 0.864 213 E CB -1.253 28.533 29.700 0.144 0.000 1.439 213 E HN 0.291 nan 8.360 nan 0.000 0.445 214 L N -0.603 120.609 121.223 -0.019 0.000 2.350 214 L HA 0.338 4.678 4.340 -0.000 0.000 0.260 214 L C 1.685 178.486 176.870 -0.115 0.000 1.015 214 L CA -0.132 54.717 54.840 0.015 0.000 0.821 214 L CB 1.734 43.783 42.059 -0.018 0.000 1.370 214 L HN 0.055 nan 8.230 nan 0.000 0.416 215 S N -0.322 115.407 115.700 0.048 0.000 2.325 215 S HA -0.135 4.335 4.470 -0.000 0.000 0.213 215 S C 1.438 176.039 174.600 0.000 0.000 1.031 215 S CA 0.903 59.144 58.200 0.069 0.000 0.984 215 S CB -0.621 62.675 63.200 0.161 0.000 0.939 215 S HN 0.744 nan 8.310 nan 0.000 0.438 216 S N 1.904 117.614 115.700 0.017 0.000 3.077 216 S HA 0.219 4.689 4.470 -0.000 0.000 0.244 216 S C 0.167 174.731 174.600 -0.061 0.000 1.013 216 S CA -0.261 57.937 58.200 -0.003 0.000 1.121 216 S CB -1.236 61.969 63.200 0.008 0.000 0.847 216 S HN 0.429 nan 8.310 nan 0.000 0.514 217 I N 1.194 121.705 120.570 -0.098 0.000 2.569 217 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 217 I C -0.545 175.478 176.117 -0.157 0.000 1.088 217 I CA -0.761 60.458 61.300 -0.135 0.000 1.047 217 I CB 1.900 39.812 38.000 -0.147 0.000 1.237 217 I HN 0.276 nan 8.210 nan 0.000 0.421 218 L N 4.941 126.077 121.223 -0.145 0.000 2.445 218 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 218 L C -0.569 176.197 176.870 -0.174 0.000 0.974 218 L CA -0.702 54.050 54.840 -0.147 0.000 0.822 218 L CB 3.273 45.275 42.059 -0.096 0.000 1.339 218 L HN 0.493 nan 8.230 nan 0.000 0.409 219 K N 3.350 123.645 120.400 -0.176 0.000 2.345 219 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 219 K C -1.560 174.945 176.600 -0.158 0.000 0.934 219 K CA -0.570 55.625 56.287 -0.154 0.000 0.801 219 K CB 1.643 34.062 32.500 -0.135 0.000 1.137 219 K HN 0.488 nan 8.250 nan 0.000 0.424 220 L N 2.645 123.812 121.223 -0.093 0.000 2.331 220 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 220 L C -0.029 176.875 176.870 0.055 0.000 1.022 220 L CA -0.807 54.022 54.840 -0.019 0.000 0.812 220 L CB 1.937 44.033 42.059 0.061 0.000 1.257 220 L HN 0.795 nan 8.230 nan 0.000 0.435 221 T N -1.811 112.783 114.554 0.066 0.000 2.916 221 T HA 0.754 5.104 4.350 -0.000 0.000 0.305 221 T C -1.283 173.469 174.700 0.086 0.000 1.119 221 T CA -0.706 61.320 62.100 -0.124 0.000 1.008 221 T CB 1.789 70.561 68.868 -0.159 0.000 1.129 221 T HN 0.752 nan 8.240 nan 0.000 0.480 222 W N -0.385 120.863 121.300 -0.087 0.000 3.005 222 W HA 0.701 5.361 4.660 -0.000 0.000 0.343 222 W C -1.817 174.629 176.519 -0.122 0.000 1.243 222 W CA -1.103 56.185 57.345 -0.095 0.000 1.186 222 W CB 0.506 29.924 29.460 -0.069 0.000 1.453 222 W HN 0.644 nan 8.180 nan 0.000 0.575 223 T N 3.270 117.850 114.554 0.044 0.000 2.772 223 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 223 T C -0.239 174.517 174.700 0.093 0.000 0.994 223 T CA -0.560 61.472 62.100 -0.112 0.000 0.951 223 T CB 0.191 68.815 68.868 -0.406 0.000 0.933 223 T HN 0.346 nan 8.240 nan 0.000 0.447 224 N N 4.649 123.489 118.700 0.232 0.000 2.453 224 N HA 0.194 4.934 4.740 -0.000 0.000 0.253 224 N C -2.154 173.518 175.510 0.270 0.000 1.252 224 N CA -1.135 52.118 53.050 0.338 0.000 0.917 224 N CB 0.552 39.227 38.487 0.314 0.000 1.117 224 N HN 0.376 nan 8.380 nan 0.000 0.442 225 P HA 0.109 nan 4.420 nan 0.000 0.272 225 P C 0.214 177.600 177.300 0.144 0.000 1.230 225 P CA -0.175 63.050 63.100 0.209 0.000 0.788 225 P CB 0.694 32.481 31.700 0.145 0.000 0.949 226 S N 1.050 116.820 115.700 0.117 0.000 2.402 226 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 226 S C 1.741 176.376 174.600 0.059 0.000 1.030 226 S CA 0.941 59.193 58.200 0.087 0.000 1.003 226 S CB -0.891 62.354 63.200 0.076 0.000 0.813 226 S HN 0.478 nan 8.310 nan 0.000 0.477 227 I N 2.718 123.310 120.570 0.036 0.000 3.102 227 I HA -0.181 3.989 4.170 -0.000 0.000 0.278 227 I C 1.977 178.073 176.117 -0.034 0.000 1.316 227 I CA 0.727 62.014 61.300 -0.022 0.000 1.425 227 I CB -0.367 37.597 38.000 -0.060 0.000 1.073 227 I HN 0.305 nan 8.210 nan 0.000 0.503 228 K N -0.312 120.100 120.400 0.020 0.000 2.211 228 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 228 K C 1.795 178.409 176.600 0.024 0.000 1.050 228 K CA 1.500 57.806 56.287 0.031 0.000 0.945 228 K CB -0.747 31.800 32.500 0.079 0.000 0.732 228 K HN 0.431 nan 8.250 nan 0.000 0.451 229 S N -0.071 115.647 115.700 0.030 0.000 2.607 229 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 229 S C 1.441 176.070 174.600 0.048 0.000 0.969 229 S CA 0.276 58.501 58.200 0.042 0.000 0.927 229 S CB 0.306 63.539 63.200 0.055 0.000 0.772 229 S HN 0.191 nan 8.310 nan 0.000 0.533 230 V N 0.689 120.602 119.914 -0.001 0.000 3.251 230 V HA 0.452 4.572 4.120 -0.000 0.000 0.239 230 V C 0.448 176.521 176.094 -0.036 0.000 1.332 230 V CA 0.350 62.641 62.300 -0.014 0.000 1.224 230 V CB 0.387 32.035 31.823 -0.292 0.000 1.004 230 V HN 0.706 nan 8.190 nan 0.000 0.464 231 I N -1.849 118.658 120.570 -0.105 0.000 2.785 231 I HA 0.575 4.745 4.170 -0.000 0.000 0.302 231 I C -0.808 175.272 176.117 -0.062 0.000 1.069 231 I CA -0.915 60.323 61.300 -0.103 0.000 1.045 231 I CB 2.361 40.248 38.000 -0.189 0.000 1.236 231 I HN -0.114 nan 8.210 nan 0.000 0.429 232 I N 4.432 124.973 120.570 -0.049 0.000 2.474 232 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 232 I C -0.347 175.718 176.117 -0.087 0.000 1.048 232 I CA -0.433 60.849 61.300 -0.031 0.000 1.383 232 I CB 1.229 39.224 38.000 -0.009 0.000 1.412 232 I HN 0.361 nan 8.210 nan 0.000 0.531 233 L N 6.778 127.944 121.223 -0.095 0.000 2.375 233 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 233 L C -0.028 176.617 176.870 -0.375 0.000 1.058 233 L CA -0.240 54.435 54.840 -0.275 0.000 0.803 233 L CB 1.089 42.950 42.059 -0.331 0.000 1.212 233 L HN 0.503 nan 8.230 nan 0.000 0.451 234 K N 0.649 120.719 120.400 -0.549 0.000 2.395 234 K HA 0.682 5.002 4.320 -0.000 0.000 0.247 234 K C -1.772 174.530 176.600 -0.496 0.000 0.973 234 K CA -0.523 55.559 56.287 -0.341 0.000 0.828 234 K CB 1.761 34.130 32.500 -0.218 0.000 1.272 234 K HN 0.364 nan 8.250 nan 0.000 0.439 235 Y N -0.362 120.067 120.300 0.216 0.000 2.644 235 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 235 Y C -0.706 175.231 175.900 0.063 0.000 1.119 235 Y CA -0.991 57.209 58.100 0.167 0.000 1.060 235 Y CB 2.227 40.661 38.460 -0.044 0.000 1.294 235 Y HN 0.534 nan 8.280 nan 0.000 0.472 236 N N 1.036 119.760 118.700 0.041 0.000 2.410 236 N HA 0.600 5.340 4.740 -0.000 0.000 0.287 236 N C -1.775 173.734 175.510 -0.001 0.000 1.044 236 N CA -0.427 52.553 53.050 -0.116 0.000 0.881 236 N CB 1.587 39.807 38.487 -0.446 0.000 1.405 236 N HN 0.392 nan 8.380 nan 0.000 0.490 237 I N 2.450 123.001 120.570 -0.032 0.000 2.355 237 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 237 I C -0.381 175.785 176.117 0.082 0.000 0.999 237 I CA -0.437 60.850 61.300 -0.021 0.000 1.163 237 I CB 1.456 39.351 38.000 -0.175 0.000 1.316 237 I HN 0.348 nan 8.210 nan 0.000 0.454 238 Q N 6.232 126.051 119.800 0.031 0.000 2.345 238 Q HA 0.581 4.920 4.340 -0.000 0.000 0.268 238 Q C -1.573 174.571 176.000 0.239 0.000 1.054 238 Q CA -0.818 54.978 55.803 -0.012 0.000 0.835 238 Q CB 2.953 31.386 28.738 -0.507 0.000 1.339 238 Q HN 0.569 nan 8.270 nan 0.000 0.447 239 Y N -1.357 119.040 120.300 0.161 0.000 2.625 239 Y HA 0.786 5.336 4.550 -0.000 0.000 0.338 239 Y C -1.135 174.742 175.900 -0.038 0.000 1.123 239 Y CA -1.351 56.702 58.100 -0.078 0.000 1.046 239 Y CB 1.481 39.687 38.460 -0.422 0.000 1.299 239 Y HN 0.714 nan 8.280 nan 0.000 0.464 240 R N -0.865 119.532 120.500 -0.171 0.000 2.728 240 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 240 R C -1.431 174.781 176.300 -0.148 0.000 1.032 240 R CA -0.621 55.316 56.100 -0.272 0.000 0.866 240 R CB 0.998 30.883 30.300 -0.693 0.000 1.263 240 R HN 0.931 nan 8.270 nan 0.000 0.475 241 T N -0.729 113.702 114.554 -0.205 0.000 2.900 241 T HA 0.064 4.414 4.350 -0.000 0.000 0.307 241 T C 1.113 175.601 174.700 -0.353 0.000 1.065 241 T CA -0.394 61.474 62.100 -0.387 0.000 1.105 241 T CB 1.259 69.922 68.868 -0.341 0.000 0.979 241 T HN 0.773 nan 8.240 nan 0.000 0.544 242 K N 1.003 121.199 120.400 -0.340 0.000 2.077 242 K HA -0.167 4.153 4.320 -0.000 0.000 0.213 242 K C 0.357 176.812 176.600 -0.240 0.000 1.051 242 K CA 1.859 57.993 56.287 -0.253 0.000 0.929 242 K CB -0.378 31.998 32.500 -0.207 0.000 0.715 242 K HN 0.772 nan 8.250 nan 0.000 0.451 243 D N 0.330 120.594 120.400 -0.225 0.000 2.479 243 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 243 D C -1.215 174.966 176.300 -0.199 0.000 1.119 243 D CA 0.055 53.942 54.000 -0.188 0.000 0.922 243 D CB 0.994 41.709 40.800 -0.142 0.000 1.014 243 D HN 0.287 nan 8.370 nan 0.000 0.510 244 A N 0.591 123.266 122.820 -0.241 0.000 2.547 244 A HA 0.410 4.730 4.320 -0.000 0.000 0.297 244 A C 0.903 178.322 177.584 -0.274 0.000 1.056 244 A CA -0.621 51.272 52.037 -0.240 0.000 0.688 244 A CB 1.424 20.262 19.000 -0.270 0.000 1.282 244 A HN 0.213 nan 8.150 nan 0.000 0.400 245 S N 0.506 116.080 115.700 -0.210 0.000 2.406 245 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 245 S C 0.954 175.421 174.600 -0.222 0.000 1.020 245 S CA 1.535 59.621 58.200 -0.189 0.000 0.965 245 S CB -0.515 62.612 63.200 -0.120 0.000 0.798 245 S HN 1.906 nan 8.310 nan 0.000 0.488 246 T N -2.528 111.879 114.554 -0.245 0.000 2.916 246 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 246 T C -1.050 173.458 174.700 -0.320 0.000 1.064 246 T CA -1.141 60.833 62.100 -0.211 0.000 1.011 246 T CB 0.775 69.588 68.868 -0.091 0.000 1.152 246 T HN 0.381 nan 8.240 nan 0.000 0.510 247 W N 0.711 121.874 121.300 -0.229 0.000 2.283 247 W HA 0.657 5.317 4.660 -0.000 0.000 0.341 247 W C 0.496 176.806 176.519 -0.348 0.000 1.206 247 W CA -0.365 56.792 57.345 -0.313 0.000 1.294 247 W CB 1.129 30.378 29.460 -0.351 0.000 1.154 247 W HN 0.636 nan 8.180 nan 0.000 0.613 248 S N 0.745 116.285 115.700 -0.267 0.000 2.568 248 S HA 0.467 4.937 4.470 -0.000 0.000 0.302 248 S C -1.017 173.321 174.600 -0.436 0.000 1.082 248 S CA -0.797 57.120 58.200 -0.470 0.000 1.009 248 S CB 1.735 64.391 63.200 -0.906 0.000 1.069 248 S HN 0.464 nan 8.310 nan 0.000 0.500 249 Q N 1.471 121.170 119.800 -0.167 0.000 2.394 249 Q HA 0.569 4.909 4.340 -0.000 0.000 0.273 249 Q C -1.405 174.709 176.000 0.190 0.000 1.089 249 Q CA -0.667 55.147 55.803 0.018 0.000 0.812 249 Q CB 1.381 30.114 28.738 -0.007 0.000 1.353 249 Q HN 0.634 nan 8.270 nan 0.000 0.438 250 I N 4.470 125.175 120.570 0.225 0.000 2.474 250 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 250 I C -2.034 174.136 176.117 0.089 0.000 1.048 250 I CA -2.047 59.358 61.300 0.174 0.000 1.383 250 I CB 1.209 39.228 38.000 0.032 0.000 1.412 250 I HN 0.534 nan 8.210 nan 0.000 0.531 251 P HA -0.068 nan 4.420 nan 0.000 0.259 251 P C -2.090 175.255 177.300 0.075 0.000 1.163 251 P CA -0.551 62.603 63.100 0.089 0.000 0.760 251 P CB 0.011 31.774 31.700 0.104 0.000 0.762 252 P HA -0.236 nan 4.420 nan 0.000 0.216 252 P C 1.366 178.730 177.300 0.105 0.000 1.153 252 P CA 1.527 64.680 63.100 0.089 0.000 0.858 252 P CB -0.206 31.553 31.700 0.098 0.000 0.789 253 E N -0.405 119.854 120.200 0.099 0.000 2.267 253 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 253 E C 0.935 177.612 176.600 0.129 0.000 0.998 253 E CA 1.180 57.642 56.400 0.103 0.000 0.830 253 E CB -1.206 28.546 29.700 0.087 0.000 0.751 253 E HN 0.350 nan 8.360 nan 0.000 0.491 254 D N 1.135 121.622 120.400 0.145 0.000 2.355 254 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 254 D C 0.597 177.047 176.300 0.251 0.000 1.004 254 D CA 1.207 55.340 54.000 0.221 0.000 0.880 254 D CB 0.290 41.264 40.800 0.290 0.000 0.911 254 D HN 0.341 nan 8.370 nan 0.000 0.528 255 T N -2.669 111.979 114.554 0.156 0.000 3.741 255 T HA 0.571 4.921 4.350 -0.000 0.000 0.242 255 T C 0.578 175.446 174.700 0.280 0.000 1.042 255 T CA -0.602 61.613 62.100 0.192 0.000 1.278 255 T CB 0.588 69.463 68.868 0.012 0.000 0.994 255 T HN -0.081 nan 8.240 nan 0.000 0.594 256 A N 1.229 124.183 122.820 0.224 0.000 2.345 256 A HA 0.685 5.005 4.320 -0.000 0.000 0.225 256 A C 0.912 178.579 177.584 0.139 0.000 1.243 256 A CA -0.037 52.097 52.037 0.162 0.000 0.875 256 A CB -0.133 18.936 19.000 0.116 0.000 0.929 256 A HN 0.975 nan 8.150 nan 0.000 0.502 257 S N -2.011 113.818 115.700 0.215 0.000 2.570 257 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 257 S C -0.381 174.412 174.600 0.321 0.000 1.149 257 S CA -0.554 57.752 58.200 0.177 0.000 0.837 257 S CB 0.461 63.739 63.200 0.131 0.000 1.124 257 S HN 0.092 nan 8.310 nan 0.000 0.465 258 T N 3.246 117.953 114.554 0.256 0.000 2.923 258 T HA 0.296 4.646 4.350 -0.000 0.000 0.304 258 T C 0.277 175.179 174.700 0.337 0.000 1.044 258 T CA 0.247 62.568 62.100 0.369 0.000 1.141 258 T CB -0.551 68.439 68.868 0.204 0.000 1.023 258 T HN 0.825 nan 8.240 nan 0.000 0.533 259 R N 0.257 120.983 120.500 0.376 0.000 2.728 259 R HA 0.513 4.853 4.340 -0.000 0.000 0.274 259 R C -0.785 175.429 176.300 -0.144 0.000 1.032 259 R CA -0.981 55.176 56.100 0.096 0.000 0.866 259 R CB 0.698 31.068 30.300 0.117 0.000 1.263 259 R HN 0.404 nan 8.270 nan 0.000 0.475 260 S N -0.169 115.199 115.700 -0.553 0.000 2.701 260 S HA 0.183 4.653 4.470 -0.000 0.000 0.242 260 S C -0.297 173.264 174.600 -1.733 0.000 1.025 260 S CA 0.227 57.710 58.200 -1.195 0.000 1.016 260 S CB 0.460 63.289 63.200 -0.618 0.000 0.977 260 S HN 0.703 nan 8.310 nan 0.000 0.546 261 S N 0.525 115.457 115.700 -1.279 0.000 2.588 261 S HA 0.818 5.288 4.470 -0.000 0.000 0.269 261 S C -1.572 172.940 174.600 -0.146 0.000 1.157 261 S CA -0.748 56.986 58.200 -0.776 0.000 0.824 261 S CB 1.921 64.877 63.200 -0.406 0.000 1.126 261 S HN 0.136 nan 8.310 nan 0.000 0.464 262 F N 1.017 120.928 119.950 -0.066 0.000 2.650 262 F HA 0.609 5.136 4.527 -0.000 0.000 0.310 262 F C -0.917 174.865 175.800 -0.029 0.000 1.112 262 F CA 0.089 58.111 58.000 0.037 0.000 0.986 262 F CB 2.086 41.201 39.000 0.191 0.000 1.285 262 F HN 0.987 nan 8.300 nan 0.000 0.440 263 T N 2.906 117.134 114.554 -0.542 0.000 2.772 263 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 263 T C -1.014 173.477 174.700 -0.349 0.000 0.994 263 T CA -0.663 61.235 62.100 -0.335 0.000 0.951 263 T CB 0.769 69.458 68.868 -0.298 0.000 0.933 263 T HN 0.440 nan 8.240 nan 0.000 0.447 264 V N 5.655 125.514 119.914 -0.092 0.000 2.498 264 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 264 V C 0.441 176.459 176.094 -0.128 0.000 1.048 264 V CA -0.519 61.763 62.300 -0.030 0.000 0.967 264 V CB 0.578 32.406 31.823 0.008 0.000 0.988 264 V HN 1.041 nan 8.190 nan 0.000 0.473 265 Q N 2.308 122.035 119.800 -0.121 0.000 2.873 265 Q HA 0.549 4.889 4.340 -0.000 0.000 0.297 265 Q C -0.401 175.543 176.000 -0.093 0.000 1.064 265 Q CA -0.773 54.964 55.803 -0.110 0.000 0.816 265 Q CB 1.434 30.115 28.738 -0.094 0.000 1.481 265 Q HN 0.451 nan 8.270 nan 0.000 0.488 266 D N -0.864 119.504 120.400 -0.054 0.000 3.041 266 D HA -0.131 4.509 4.640 -0.000 0.000 0.220 266 D C -0.971 175.324 176.300 -0.009 0.000 1.157 266 D CA 0.609 54.599 54.000 -0.017 0.000 0.876 266 D CB -0.917 39.882 40.800 -0.002 0.000 1.107 266 D HN 0.517 nan 8.370 nan 0.000 0.422 267 L N 0.010 121.209 121.223 -0.040 0.000 2.439 267 L HA 0.298 4.638 4.340 -0.000 0.000 0.261 267 L C 1.387 178.337 176.870 0.133 0.000 1.153 267 L CA -0.457 54.383 54.840 -0.000 0.000 0.808 267 L CB 0.573 42.528 42.059 -0.175 0.000 1.126 267 L HN -0.192 nan 8.230 nan 0.000 0.460 268 K N 1.712 122.264 120.400 0.253 0.000 2.270 268 K HA 0.244 4.564 4.320 -0.000 0.000 0.276 268 K C -2.305 174.423 176.600 0.214 0.000 1.023 268 K CA -1.531 54.875 56.287 0.199 0.000 0.955 268 K CB 0.462 33.066 32.500 0.174 0.000 0.975 268 K HN 0.235 nan 8.250 nan 0.000 0.471 269 P HA -0.052 nan 4.420 nan 0.000 0.269 269 P C -0.518 176.944 177.300 0.270 0.000 1.215 269 P CA -0.154 63.069 63.100 0.206 0.000 0.780 269 P CB 0.206 32.012 31.700 0.177 0.000 0.898 270 F N 0.016 120.032 119.950 0.109 0.000 2.943 270 F HA -0.236 4.291 4.527 -0.000 0.000 0.258 270 F C -1.060 174.761 175.800 0.035 0.000 0.995 270 F CA 0.907 58.954 58.000 0.079 0.000 0.896 270 F CB -1.782 37.248 39.000 0.052 0.000 0.821 270 F HN 0.178 nan 8.300 nan 0.000 0.828 271 T N 1.418 115.865 114.554 -0.178 0.000 2.893 271 T HA 0.368 4.718 4.350 -0.000 0.000 0.293 271 T C -0.587 173.888 174.700 -0.376 0.000 1.027 271 T CA -0.716 61.172 62.100 -0.353 0.000 0.988 271 T CB 2.387 71.052 68.868 -0.338 0.000 1.043 271 T HN 0.378 nan 8.240 nan 0.000 0.461 272 E N 1.315 121.238 120.200 -0.461 0.000 2.301 272 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 272 E C -1.423 174.917 176.600 -0.432 0.000 1.030 272 E CA -0.471 55.755 56.400 -0.289 0.000 0.852 272 E CB 0.692 30.253 29.700 -0.232 0.000 1.060 272 E HN 0.561 nan 8.360 nan 0.000 0.401 273 Y N 1.209 121.499 120.300 -0.017 0.000 2.545 273 Y HA 0.402 4.952 4.550 -0.000 0.000 0.348 273 Y C -0.536 175.310 175.900 -0.090 0.000 1.002 273 Y CA -0.856 57.184 58.100 -0.100 0.000 1.039 273 Y CB 2.022 40.426 38.460 -0.093 0.000 1.271 273 Y HN 0.225 nan 8.280 nan 0.000 0.467 274 V N 2.814 122.658 119.914 -0.117 0.000 2.667 274 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 274 V C -0.998 175.032 176.094 -0.108 0.000 1.048 274 V CA -1.081 61.216 62.300 -0.006 0.000 0.928 274 V CB 1.619 33.386 31.823 -0.093 0.000 1.004 274 V HN 0.531 nan 8.190 nan 0.000 0.444 275 F N 2.183 122.325 119.950 0.321 0.000 2.599 275 F HA 0.882 5.408 4.527 -0.000 0.000 0.311 275 F C 0.075 175.944 175.800 0.116 0.000 1.076 275 F CA -0.822 57.344 58.000 0.277 0.000 0.937 275 F CB 2.246 41.347 39.000 0.169 0.000 1.282 275 F HN 0.577 nan 8.300 nan 0.000 0.460 276 R N 1.758 122.322 120.500 0.107 0.000 2.663 276 R HA 0.860 5.200 4.340 -0.000 0.000 0.267 276 R C -2.317 173.979 176.300 -0.006 0.000 1.038 276 R CA -0.824 55.221 56.100 -0.091 0.000 0.886 276 R CB 2.465 32.447 30.300 -0.530 0.000 1.249 276 R HN 0.806 nan 8.270 nan 0.000 0.463 277 I N 1.224 121.874 120.570 0.133 0.000 2.894 277 I HA 0.607 4.777 4.170 -0.000 0.000 0.302 277 I C -1.411 174.779 176.117 0.122 0.000 1.188 277 I CA -1.125 60.226 61.300 0.085 0.000 1.014 277 I CB 2.416 40.211 38.000 -0.341 0.000 1.242 277 I HN 0.928 nan 8.210 nan 0.000 0.430 278 R N 4.842 125.313 120.500 -0.048 0.000 2.739 278 R HA 0.833 5.173 4.340 -0.000 0.000 0.271 278 R C -1.551 174.788 176.300 0.065 0.000 1.010 278 R CA -0.724 55.266 56.100 -0.183 0.000 0.897 278 R CB 1.551 31.375 30.300 -0.794 0.000 1.236 278 R HN 0.756 nan 8.270 nan 0.000 0.466 279 C N 0.127 119.510 119.300 0.138 0.000 3.236 279 C HA 0.969 5.429 4.460 -0.000 0.000 0.312 279 C C -0.495 174.470 174.990 -0.042 0.000 1.374 279 C CA -0.858 58.207 59.018 0.079 0.000 1.455 279 C CB 1.458 29.098 27.740 -0.167 0.000 1.834 279 C HN 1.205 nan 8.230 nan 0.000 0.460 280 M N -0.568 118.826 119.600 -0.344 0.000 3.012 280 M HA 0.497 4.977 4.480 -0.000 0.000 0.272 280 M C -1.120 174.919 176.300 -0.435 0.000 1.187 280 M CA -0.624 54.403 55.300 -0.456 0.000 0.813 280 M CB 1.357 33.461 32.600 -0.827 0.000 1.626 280 M HN 0.851 nan 8.290 nan 0.000 0.507 281 K N 1.519 121.708 120.400 -0.352 0.000 2.550 281 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 281 K C 1.055 177.493 176.600 -0.270 0.000 0.987 281 K CA 0.549 56.679 56.287 -0.263 0.000 1.048 281 K CB 0.604 32.984 32.500 -0.201 0.000 0.879 281 K HN 0.761 nan 8.250 nan 0.000 0.491 282 E N 3.200 123.288 120.200 -0.186 0.000 2.171 282 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 282 E C 0.389 176.923 176.600 -0.109 0.000 0.997 282 E CA 2.098 58.416 56.400 -0.137 0.000 0.810 282 E CB 0.030 29.689 29.700 -0.069 0.000 0.738 282 E HN 0.765 nan 8.360 nan 0.000 0.467 283 D N -1.381 118.966 120.400 -0.087 0.000 2.328 283 D HA 0.102 4.742 4.640 -0.000 0.000 0.226 283 D C 1.298 177.529 176.300 -0.115 0.000 1.066 283 D CA 0.777 54.738 54.000 -0.064 0.000 0.861 283 D CB -0.261 40.536 40.800 -0.004 0.000 0.912 283 D HN 0.284 nan 8.370 nan 0.000 0.521 284 G N 0.445 109.124 108.800 -0.202 0.000 2.162 284 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 284 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 284 G C 0.056 174.794 174.900 -0.269 0.000 0.976 284 G CA 0.146 45.085 45.100 -0.268 0.000 0.655 284 G HN 0.453 nan 8.290 nan 0.000 0.533 285 K N 0.724 121.002 120.400 -0.204 0.000 2.266 285 K HA 0.578 4.898 4.320 -0.000 0.000 0.274 285 K C 0.721 177.188 176.600 -0.223 0.000 1.090 285 K CA 0.190 56.367 56.287 -0.184 0.000 0.925 285 K CB 1.226 33.686 32.500 -0.067 0.000 1.225 285 K HN 0.830 nan 8.250 nan 0.000 0.458 286 G N 2.074 110.625 108.800 -0.415 0.000 2.491 286 G HA2 0.058 4.018 3.960 -0.000 0.000 0.183 286 G HA3 0.058 4.018 3.960 -0.000 0.000 0.183 286 G C -2.049 172.378 174.900 -0.789 0.000 1.221 286 G CA -0.791 44.009 45.100 -0.501 0.000 0.996 286 G HN 0.351 nan 8.290 nan 0.000 0.474 287 Y N -0.857 119.307 120.300 -0.227 0.000 2.457 287 Y HA 0.583 5.133 4.550 -0.000 0.000 0.343 287 Y C -0.261 175.512 175.900 -0.211 0.000 0.994 287 Y CA -0.793 57.193 58.100 -0.191 0.000 1.031 287 Y CB 1.534 39.933 38.460 -0.103 0.000 1.246 287 Y HN 0.653 nan 8.280 nan 0.000 0.449 288 W N 2.359 123.642 121.300 -0.027 0.000 2.170 288 W HA 0.289 4.949 4.660 -0.000 0.000 0.342 288 W C 0.722 177.144 176.519 -0.162 0.000 1.294 288 W CA 0.120 57.375 57.345 -0.150 0.000 1.246 288 W CB 0.636 29.954 29.460 -0.237 0.000 1.156 288 W HN 0.558 nan 8.180 nan 0.000 0.572 289 S N 1.479 117.242 115.700 0.106 0.000 2.645 289 S HA 0.232 4.702 4.470 -0.000 0.000 0.266 289 S C -0.040 174.465 174.600 -0.159 0.000 1.258 289 S CA -1.077 57.111 58.200 -0.021 0.000 0.990 289 S CB 1.000 64.191 63.200 -0.015 0.000 0.967 289 S HN 0.406 nan 8.310 nan 0.000 0.556 290 D N 0.122 120.443 120.400 -0.131 0.000 2.352 290 D HA 0.179 4.819 4.640 -0.000 0.000 0.238 290 D C -0.211 175.951 176.300 -0.231 0.000 1.286 290 D CA 0.053 53.948 54.000 -0.175 0.000 0.923 290 D CB 0.209 40.983 40.800 -0.043 0.000 1.146 290 D HN 0.664 nan 8.370 nan 0.000 0.471 291 W N 0.172 121.431 121.300 -0.068 0.000 2.215 291 W HA 0.197 4.857 4.660 -0.000 0.000 0.342 291 W C 1.192 177.675 176.519 -0.059 0.000 1.237 291 W CA -0.569 56.712 57.345 -0.108 0.000 1.283 291 W CB 0.359 29.710 29.460 -0.181 0.000 1.131 291 W HN 0.174 nan 8.180 nan 0.000 0.606 292 S N 0.510 116.365 115.700 0.259 0.000 2.655 292 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 292 S C -0.073 174.615 174.600 0.146 0.000 1.240 292 S CA -1.009 57.288 58.200 0.162 0.000 0.986 292 S CB 0.668 63.939 63.200 0.118 0.000 0.985 292 S HN 0.435 nan 8.310 nan 0.000 0.562 293 E N 1.123 121.402 120.200 0.131 0.000 2.383 293 E HA 0.164 4.514 4.350 -0.000 0.000 0.264 293 E C 0.103 176.776 176.600 0.121 0.000 1.050 293 E CA 0.026 56.496 56.400 0.116 0.000 0.896 293 E CB 0.453 30.222 29.700 0.115 0.000 0.982 293 E HN 0.641 nan 8.360 nan 0.000 0.424 294 E N 0.067 120.340 120.200 0.122 0.000 2.392 294 E HA 0.399 4.749 4.350 -0.000 0.000 0.256 294 E C -0.654 176.053 176.600 0.179 0.000 1.145 294 E CA -0.302 56.197 56.400 0.165 0.000 0.929 294 E CB 0.878 30.694 29.700 0.192 0.000 0.998 294 E HN 0.503 nan 8.360 nan 0.000 0.442 295 A N 1.174 124.141 122.820 0.245 0.000 2.520 295 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 295 A C -1.000 176.781 177.584 0.329 0.000 1.051 295 A CA -0.679 51.499 52.037 0.235 0.000 0.690 295 A CB 1.813 20.933 19.000 0.201 0.000 1.281 295 A HN 0.423 nan 8.150 nan 0.000 0.402 296 S N -0.501 115.345 115.700 0.243 0.000 2.677 296 S HA 0.988 5.458 4.470 -0.000 0.000 0.304 296 S C -0.016 174.721 174.600 0.229 0.000 1.108 296 S CA -0.217 58.140 58.200 0.261 0.000 0.944 296 S CB 2.073 65.358 63.200 0.141 0.000 1.127 296 S HN 1.984 nan 8.310 nan 0.000 0.511 297 G N 0.161 109.111 108.800 0.250 0.000 2.556 297 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 297 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 297 G C -1.969 173.044 174.900 0.188 0.000 1.516 297 G CA -0.652 44.560 45.100 0.188 0.000 0.824 297 G HN 0.454 nan 8.290 nan 0.000 0.535 298 I N 0.614 121.254 120.570 0.117 0.000 2.750 298 I HA 0.673 4.843 4.170 -0.000 0.000 0.308 298 I C 0.835 177.027 176.117 0.126 0.000 1.016 298 I CA -0.888 60.458 61.300 0.076 0.000 1.098 298 I CB 2.227 40.215 38.000 -0.021 0.000 1.279 298 I HN 0.624 nan 8.210 nan 0.000 0.454 299 T N 0.175 114.812 114.554 0.138 0.000 2.902 299 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 299 T C 0.362 175.221 174.700 0.264 0.000 1.009 299 T CA -0.535 61.653 62.100 0.148 0.000 1.051 299 T CB 0.747 69.722 68.868 0.177 0.000 0.999 299 T HN 0.357 nan 8.240 nan 0.000 0.474 300 Y N 0.922 121.289 120.300 0.112 0.000 2.944 300 Y HA 0.299 4.849 4.550 0.000 0.000 0.513 300 Y C 1.333 177.321 175.900 0.147 0.000 1.465 300 Y CA -0.775 57.398 58.100 0.121 0.000 2.193 300 Y CB 0.244 38.752 38.460 0.079 0.000 1.797 300 Y HN 0.611 nan 8.280 nan 0.000 0.671 301 E N 0.000 120.398 120.200 0.330 0.000 2.725 301 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 301 E CA 0.000 56.523 56.400 0.204 0.000 0.976 301 E CB 0.000 29.781 29.700 0.136 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440