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 2biq_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLX XXXXXSVACT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQRMTEVVRR CPHHERCXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCXXG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.611 174.600 0.018 0.000 1.055 96 S CA 0.000 58.211 58.200 0.018 0.000 1.107 96 S CB 0.000 63.207 63.200 0.012 0.000 0.593 97 V N 1.689 121.610 119.914 0.011 0.000 2.569 97 V HA 0.574 4.694 4.120 0.000 0.000 0.301 97 V C -2.613 173.482 176.094 0.002 0.000 1.044 97 V CA -1.391 60.916 62.300 0.011 0.000 0.874 97 V CB 1.164 32.995 31.823 0.015 0.000 1.002 97 V HN 0.896 nan 8.190 nan 0.000 0.424 98 P HA 0.127 nan 4.420 nan 0.000 0.266 98 P C 0.008 177.305 177.300 -0.004 0.000 1.195 98 P CA 0.325 63.421 63.100 -0.008 0.000 0.768 98 P CB 0.484 32.174 31.700 -0.017 0.000 0.838 99 S N 1.526 117.224 115.700 -0.003 0.000 2.562 99 S HA 0.028 4.498 4.470 0.000 0.000 0.281 99 S C 0.776 175.384 174.600 0.014 0.000 1.333 99 S CA -0.233 57.968 58.200 0.002 0.000 1.052 99 S CB 0.142 63.338 63.200 -0.007 0.000 0.884 99 S HN 0.581 nan 8.310 nan 0.000 0.506 100 Q N 1.972 121.785 119.800 0.021 0.000 2.159 100 Q HA 0.324 4.664 4.340 0.000 0.000 0.217 100 Q C -0.216 175.819 176.000 0.058 0.000 0.818 100 Q CA -0.620 55.204 55.803 0.034 0.000 1.008 100 Q CB 0.023 28.773 28.738 0.021 0.000 1.148 100 Q HN 0.420 nan 8.270 nan 0.000 0.491 101 K N 2.377 122.809 120.400 0.054 0.000 2.436 101 K HA 0.076 4.396 4.320 0.000 0.000 0.282 101 K C -0.688 175.986 176.600 0.124 0.000 1.044 101 K CA 0.377 56.706 56.287 0.070 0.000 1.028 101 K CB 0.535 33.059 32.500 0.040 0.000 0.919 101 K HN 0.058 nan 8.250 nan 0.000 0.474 102 T N 5.067 119.702 114.554 0.136 0.000 2.928 102 T HA 0.027 4.377 4.350 0.000 0.000 0.305 102 T C -0.934 173.920 174.700 0.256 0.000 1.035 102 T CA 0.431 62.641 62.100 0.182 0.000 1.145 102 T CB -0.056 68.897 68.868 0.142 0.000 0.963 102 T HN 0.477 nan 8.240 nan 0.000 0.545 103 Y N 2.383 122.759 120.300 0.126 0.000 2.317 103 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 103 Y C 0.821 176.826 175.900 0.174 0.000 1.101 103 Y CA -0.927 57.244 58.100 0.119 0.000 1.228 103 Y CB 0.699 39.216 38.460 0.095 0.000 1.123 103 Y HN 0.670 nan 8.280 nan 0.000 0.457 104 Q N 4.034 123.797 119.800 -0.063 0.000 2.224 104 Q HA 0.160 4.500 4.340 0.000 0.000 0.203 104 Q C 1.225 177.031 176.000 -0.324 0.000 0.970 104 Q CA 1.017 56.768 55.803 -0.087 0.000 0.865 104 Q CB 0.093 28.812 28.738 -0.032 0.000 0.922 104 Q HN 1.033 nan 8.270 nan 0.000 0.445 105 G N 0.402 108.706 108.800 -0.827 0.000 2.697 105 G HA2 -0.319 3.641 3.960 0.000 0.000 0.240 105 G HA3 -0.319 3.641 3.960 0.000 0.000 0.240 105 G C 0.475 175.171 174.900 -0.340 0.000 1.346 105 G CA -0.038 44.537 45.100 -0.875 0.000 0.887 105 G HN 0.250 nan 8.290 nan 0.000 0.569 106 S N -0.832 114.687 115.700 -0.301 0.000 2.423 106 S HA -0.041 4.429 4.470 0.000 0.000 0.231 106 S C 1.681 176.005 174.600 -0.460 0.000 1.014 106 S CA 2.271 60.244 58.200 -0.379 0.000 0.965 106 S CB -0.217 62.669 63.200 -0.523 0.000 0.785 106 S HN 0.500 nan 8.310 nan 0.000 0.495 107 Y N 0.833 121.083 120.300 -0.083 0.000 2.466 107 Y HA 0.352 4.902 4.550 0.000 0.000 0.272 107 Y C 1.591 177.491 175.900 0.001 0.000 1.169 107 Y CA -0.335 57.737 58.100 -0.047 0.000 1.285 107 Y CB -0.368 38.044 38.460 -0.080 0.000 1.078 107 Y HN 0.250 nan 8.280 nan 0.000 0.523 108 G N 1.245 110.087 108.800 0.071 0.000 2.333 108 G HA2 -0.350 3.610 3.960 0.000 0.000 0.296 108 G HA3 -0.350 3.610 3.960 0.000 0.000 0.296 108 G C -0.193 174.793 174.900 0.143 0.000 1.059 108 G CA -0.116 45.026 45.100 0.070 0.000 1.050 108 G HN 0.362 nan 8.290 nan 0.000 0.508 109 F N 2.358 122.312 119.950 0.006 0.000 2.427 109 F HA 0.720 5.247 4.527 0.000 0.000 0.352 109 F C 0.659 176.493 175.800 0.056 0.000 1.100 109 F CA -0.695 57.328 58.000 0.038 0.000 1.191 109 F CB 0.663 39.666 39.000 0.006 0.000 1.128 109 F HN 0.588 nan 8.300 nan 0.000 0.533 110 R N 6.264 126.343 120.500 -0.701 0.000 2.690 110 R HA 0.436 4.776 4.340 0.000 0.000 0.269 110 R C -2.367 173.633 176.300 -0.499 0.000 1.037 110 R CA -0.894 54.856 56.100 -0.584 0.000 0.877 110 R CB 0.559 30.728 30.300 -0.218 0.000 1.255 110 R HN 0.776 nan 8.270 nan 0.000 0.467 111 L N 0.610 121.614 121.223 -0.365 0.000 2.379 111 L HA 0.796 5.136 4.340 0.000 0.000 0.269 111 L C 0.838 177.501 176.870 -0.344 0.000 1.084 111 L CA -0.593 54.048 54.840 -0.332 0.000 0.802 111 L CB 1.668 43.522 42.059 -0.342 0.000 1.175 111 L HN 0.933 nan 8.230 nan 0.000 0.448 112 G N 0.663 109.193 108.800 -0.450 0.000 2.605 112 G HA2 0.776 4.736 3.960 0.000 0.000 0.296 112 G HA3 0.776 4.736 3.960 0.000 0.000 0.296 112 G C -1.652 172.744 174.900 -0.840 0.000 1.304 112 G CA -0.340 44.548 45.100 -0.353 0.000 0.941 112 G HN 0.279 nan 8.290 nan 0.000 0.475 113 F N -0.771 119.051 119.950 -0.213 0.000 2.613 113 F HA 0.540 5.067 4.527 0.000 0.000 0.310 113 F C 0.347 176.123 175.800 -0.040 0.000 1.085 113 F CA -0.877 56.981 58.000 -0.236 0.000 0.945 113 F CB 1.788 40.421 39.000 -0.612 0.000 1.298 113 F HN 0.221 nan 8.300 nan 0.000 0.455 122 V N 1.768 121.709 119.914 0.044 0.000 2.357 122 V HA 0.819 4.939 4.120 0.000 0.000 0.284 122 V C 0.920 177.060 176.094 0.077 0.000 1.018 122 V CA 0.126 62.460 62.300 0.055 0.000 0.841 122 V CB 0.758 32.608 31.823 0.046 0.000 0.991 122 V HN 1.613 nan 8.190 nan 0.000 0.437 123 A N 5.212 128.082 122.820 0.084 0.000 1.935 123 A HA 0.289 4.609 4.320 0.000 0.000 0.214 123 A C 1.034 178.695 177.584 0.128 0.000 1.178 123 A CA 1.010 53.107 52.037 0.099 0.000 0.640 123 A CB -0.129 18.922 19.000 0.084 0.000 0.825 123 A HN 1.260 nan 8.150 nan 0.000 0.447 124 C N -1.616 117.764 119.300 0.133 0.000 2.931 124 C HA 0.657 5.117 4.460 0.000 0.000 0.370 124 C C -0.776 174.315 174.990 0.168 0.000 1.071 124 C CA 0.251 59.369 59.018 0.167 0.000 1.266 124 C CB 0.716 28.567 27.740 0.185 0.000 1.691 124 C HN 0.430 nan 8.230 nan 0.000 0.511 125 T N 4.083 118.757 114.554 0.201 0.000 2.993 125 T HA 0.578 4.928 4.350 0.000 0.000 0.312 125 T C -1.912 172.948 174.700 0.266 0.000 1.115 125 T CA -0.185 62.031 62.100 0.192 0.000 1.027 125 T CB 1.196 70.127 68.868 0.105 0.000 1.116 125 T HN 0.804 nan 8.240 nan 0.000 0.464 126 Y N 3.502 123.842 120.300 0.068 0.000 2.352 126 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 126 Y C -0.098 175.801 175.900 -0.002 0.000 0.992 126 Y CA -0.704 57.376 58.100 -0.033 0.000 1.100 126 Y CB 1.763 40.093 38.460 -0.216 0.000 1.192 126 Y HN 0.557 nan 8.280 nan 0.000 0.458 127 S N 8.139 123.399 115.700 -0.733 0.000 2.423 127 S HA 0.377 4.847 4.470 0.000 0.000 0.317 127 S C -2.152 171.902 174.600 -0.911 0.000 1.065 127 S CA -1.676 56.184 58.200 -0.567 0.000 1.111 127 S CB 0.976 64.078 63.200 -0.163 0.000 0.968 127 S HN 0.655 nan 8.310 nan 0.000 0.474 128 P HA -0.029 nan 4.420 nan 0.000 0.217 128 P C 1.404 178.610 177.300 -0.156 0.000 1.150 128 P CA 1.204 64.152 63.100 -0.253 0.000 0.832 128 P CB 0.097 31.801 31.700 0.006 0.000 0.787 129 A N -0.780 121.959 122.820 -0.136 0.000 1.933 129 A HA -0.137 4.183 4.320 0.000 0.000 0.218 129 A C 2.043 179.585 177.584 -0.070 0.000 1.175 129 A CA 1.480 53.472 52.037 -0.075 0.000 0.628 129 A CB -1.495 17.469 19.000 -0.059 0.000 0.814 129 A HN 0.160 nan 8.150 nan 0.000 0.444 130 L N -1.343 119.815 121.223 -0.109 0.000 2.554 130 L HA 0.124 4.464 4.340 0.000 0.000 0.225 130 L C 0.892 177.709 176.870 -0.088 0.000 1.104 130 L CA 0.396 55.196 54.840 -0.067 0.000 0.866 130 L CB -0.344 41.709 42.059 -0.009 0.000 1.047 130 L HN 0.672 nan 8.230 nan 0.000 0.468 131 N N 1.619 120.218 118.700 -0.168 0.000 2.725 131 N HA -0.237 4.503 4.740 0.000 0.000 0.251 131 N C -0.079 175.412 175.510 -0.031 0.000 1.031 131 N CA 0.382 53.406 53.050 -0.043 0.000 0.720 131 N CB -0.332 38.219 38.487 0.106 0.000 0.930 131 N HN 0.330 nan 8.380 nan 0.000 0.543 132 K N 1.153 121.389 120.400 -0.273 0.000 2.468 132 K HA 0.451 4.771 4.320 0.000 0.000 0.252 132 K C -1.304 175.134 176.600 -0.270 0.000 0.932 132 K CA -0.826 55.325 56.287 -0.227 0.000 0.794 132 K CB 1.172 33.488 32.500 -0.307 0.000 1.241 132 K HN 0.142 nan 8.250 nan 0.000 0.428 133 L N 4.776 125.900 121.223 -0.165 0.000 2.295 133 L HA 0.544 4.884 4.340 0.000 0.000 0.285 133 L C -1.715 174.985 176.870 -0.284 0.000 1.035 133 L CA -0.006 54.799 54.840 -0.058 0.000 0.806 133 L CB 0.598 42.675 42.059 0.029 0.000 1.214 133 L HN 0.517 nan 8.230 nan 0.000 0.426 134 F N 4.758 124.711 119.950 0.006 0.000 2.444 134 F HA 0.625 5.152 4.527 0.000 0.000 0.342 134 F C 0.218 176.037 175.800 0.032 0.000 1.121 134 F CA -0.475 57.527 58.000 0.003 0.000 0.997 134 F CB 1.410 40.409 39.000 -0.002 0.000 1.130 134 F HN 0.713 nan 8.300 nan 0.000 0.454 135 C N 1.044 120.437 119.300 0.155 0.000 3.173 135 C HA 0.662 5.122 4.460 0.000 0.000 0.310 135 C C -0.805 174.279 174.990 0.157 0.000 1.306 135 C CA -1.105 58.004 59.018 0.151 0.000 1.426 135 C CB 1.256 29.077 27.740 0.135 0.000 1.800 135 C HN 0.844 nan 8.230 nan 0.000 0.470 136 Q N 1.203 121.100 119.800 0.161 0.000 2.312 136 Q HA 0.363 4.703 4.340 0.000 0.000 0.236 136 Q C -0.093 175.973 176.000 0.109 0.000 0.965 136 Q CA -0.677 55.230 55.803 0.173 0.000 0.894 136 Q CB 0.824 29.654 28.738 0.154 0.000 1.225 136 Q HN 0.736 nan 8.270 nan 0.000 0.478 137 L N 1.738 122.979 121.223 0.030 0.000 2.559 137 L HA -0.037 4.303 4.340 0.000 0.000 0.274 137 L C 0.600 177.437 176.870 -0.056 0.000 1.205 137 L CA 1.773 56.499 54.840 -0.190 0.000 0.907 137 L CB -0.449 41.275 42.059 -0.558 0.000 1.153 137 L HN 0.992 nan 8.230 nan 0.000 0.490 138 A N 3.497 126.299 122.820 -0.030 0.000 3.420 138 A HA -0.220 4.100 4.320 0.000 0.000 0.269 138 A C 0.796 178.412 177.584 0.052 0.000 1.122 138 A CA 1.389 53.432 52.037 0.010 0.000 1.023 138 A CB -1.516 17.472 19.000 -0.019 0.000 1.099 138 A HN 0.703 nan 8.150 nan 0.000 0.860 139 K N 0.851 121.301 120.400 0.082 0.000 2.126 139 K HA 0.430 4.750 4.320 0.000 0.000 0.257 139 K C 0.323 176.991 176.600 0.114 0.000 1.007 139 K CA 0.081 56.419 56.287 0.086 0.000 0.928 139 K CB 0.023 32.579 32.500 0.094 0.000 1.013 139 K HN 0.344 nan 8.250 nan 0.000 0.473 140 T N 1.469 116.064 114.554 0.069 0.000 2.829 140 T HA 0.056 4.406 4.350 0.000 0.000 0.293 140 T C -0.010 174.785 174.700 0.159 0.000 0.970 140 T CA 0.014 62.150 62.100 0.060 0.000 1.168 140 T CB -0.354 68.458 68.868 -0.094 0.000 0.911 140 T HN 0.395 nan 8.240 nan 0.000 0.535 141 C N 7.788 127.245 119.300 0.262 0.000 2.294 141 C HA 0.390 4.850 4.460 0.000 0.000 0.319 141 C C -2.315 172.886 174.990 0.350 0.000 1.164 141 C CA -1.849 57.369 59.018 0.333 0.000 1.497 141 C CB 0.191 28.214 27.740 0.471 0.000 2.061 141 C HN 0.612 nan 8.230 nan 0.000 0.438 142 P HA 0.284 nan 4.420 nan 0.000 0.281 142 P C -0.588 176.763 177.300 0.085 0.000 1.286 142 P CA 0.149 63.375 63.100 0.210 0.000 0.772 142 P CB 0.727 32.550 31.700 0.205 0.000 0.862 143 V N 5.220 125.134 119.914 -0.000 0.000 2.448 143 V HA 0.275 4.395 4.120 0.000 0.000 0.295 143 V C 0.137 176.102 176.094 -0.215 0.000 1.025 143 V CA -0.529 61.687 62.300 -0.141 0.000 0.859 143 V CB 1.598 33.503 31.823 0.137 0.000 0.988 143 V HN 0.439 nan 8.190 nan 0.000 0.431 144 Q N 4.572 124.173 119.800 -0.331 0.000 2.241 144 Q HA 0.657 4.997 4.340 0.000 0.000 0.254 144 Q C -1.174 174.725 176.000 -0.168 0.000 0.917 144 Q CA -0.519 55.145 55.803 -0.231 0.000 0.919 144 Q CB 2.292 30.978 28.738 -0.087 0.000 1.237 144 Q HN 0.591 nan 8.270 nan 0.000 0.434 145 L N 2.292 123.412 121.223 -0.171 0.000 2.287 145 L HA 0.471 4.811 4.340 0.000 0.000 0.287 145 L C -1.088 175.699 176.870 -0.138 0.000 1.022 145 L CA -0.609 54.219 54.840 -0.019 0.000 0.814 145 L CB 0.531 42.710 42.059 0.199 0.000 1.217 145 L HN 0.526 nan 8.230 nan 0.000 0.420 146 W N 3.807 125.035 121.300 -0.120 0.000 2.529 146 W HA 0.649 5.309 4.660 0.000 0.000 0.321 146 W C -0.445 176.069 176.519 -0.009 0.000 1.047 146 W CA -0.669 56.637 57.345 -0.065 0.000 1.216 146 W CB 2.034 31.422 29.460 -0.119 0.000 1.357 146 W HN 0.199 nan 8.180 nan 0.000 0.489 147 V N -0.623 119.437 119.914 0.243 0.000 2.925 147 V HA 0.493 4.613 4.120 0.000 0.000 0.311 147 V C -0.081 176.123 176.094 0.183 0.000 1.104 147 V CA -0.855 61.574 62.300 0.213 0.000 0.954 147 V CB 2.454 34.380 31.823 0.173 0.000 1.022 147 V HN 0.546 nan 8.190 nan 0.000 0.427 148 D N 1.360 121.853 120.400 0.156 0.000 2.249 148 D HA 0.142 4.782 4.640 0.000 0.000 0.205 148 D C 0.584 176.952 176.300 0.113 0.000 0.962 148 D CA 1.075 55.147 54.000 0.119 0.000 0.860 148 D CB 0.608 41.455 40.800 0.078 0.000 0.955 148 D HN 0.662 nan 8.370 nan 0.000 0.505 149 S N -0.822 114.970 115.700 0.153 0.000 2.549 149 S HA 0.359 4.829 4.470 0.000 0.000 0.280 149 S C -0.431 174.288 174.600 0.198 0.000 1.109 149 S CA -0.788 57.516 58.200 0.174 0.000 0.905 149 S CB 2.527 65.838 63.200 0.185 0.000 1.081 149 S HN -0.158 nan 8.310 nan 0.000 0.477 150 T N 5.082 119.708 114.554 0.119 0.000 2.779 150 T HA 0.324 4.674 4.350 0.000 0.000 0.296 150 T C -2.114 172.472 174.700 -0.190 0.000 0.938 150 T CA -0.778 61.321 62.100 -0.001 0.000 1.119 150 T CB 0.074 68.969 68.868 0.046 0.000 0.891 150 T HN 0.369 nan 8.240 nan 0.000 0.526 151 P HA 0.253 nan 4.420 nan 0.000 0.274 151 P C -2.513 174.519 177.300 -0.447 0.000 1.237 151 P CA -1.569 60.873 63.100 -1.096 0.000 0.793 151 P CB -0.113 30.749 31.700 -1.396 0.000 0.977 152 P HA 0.247 nan 4.420 nan 0.000 0.272 152 P C -2.568 174.687 177.300 -0.075 0.000 1.240 152 P CA -1.556 61.479 63.100 -0.108 0.000 0.791 152 P CB -1.104 30.567 31.700 -0.048 0.000 0.978 153 P HA 0.151 nan 4.420 nan 0.000 0.268 153 P C 0.950 178.240 177.300 -0.018 0.000 1.205 153 P CA 1.173 64.270 63.100 -0.004 0.000 0.771 153 P CB -0.043 31.655 31.700 -0.003 0.000 0.858 154 G N 0.981 109.774 108.800 -0.011 0.000 2.213 154 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 154 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 154 G C 0.370 175.252 174.900 -0.030 0.000 0.992 154 G CA -0.133 44.955 45.100 -0.020 0.000 0.632 154 G HN 0.597 nan 8.290 nan 0.000 0.511 155 T N 1.878 116.405 114.554 -0.045 0.000 2.930 155 T HA 0.543 4.893 4.350 0.000 0.000 0.306 155 T C 0.608 175.299 174.700 -0.014 0.000 1.045 155 T CA 0.399 62.447 62.100 -0.087 0.000 1.134 155 T CB 0.900 69.632 68.868 -0.226 0.000 0.961 155 T HN 0.490 nan 8.240 nan 0.000 0.545 156 R N 1.007 121.484 120.500 -0.039 0.000 2.854 156 R HA 0.724 5.064 4.340 0.000 0.000 0.271 156 R C -1.381 174.908 176.300 -0.019 0.000 0.996 156 R CA -0.882 55.211 56.100 -0.012 0.000 0.961 156 R CB 1.922 32.206 30.300 -0.027 0.000 1.182 156 R HN 0.352 nan 8.270 nan 0.000 0.479 157 V N 1.975 121.898 119.914 0.015 0.000 2.407 157 V HA 0.455 4.575 4.120 0.000 0.000 0.291 157 V C -0.392 175.733 176.094 0.051 0.000 1.018 157 V CA -0.755 61.568 62.300 0.039 0.000 0.842 157 V CB 1.476 33.368 31.823 0.114 0.000 0.996 157 V HN 0.602 nan 8.190 nan 0.000 0.426 158 R N 3.333 123.857 120.500 0.039 0.000 2.589 158 R HA 0.847 5.187 4.340 0.000 0.000 0.293 158 R C -0.642 175.688 176.300 0.050 0.000 0.963 158 R CA -0.372 55.750 56.100 0.035 0.000 0.905 158 R CB 1.822 32.124 30.300 0.003 0.000 1.144 158 R HN 0.805 nan 8.270 nan 0.000 0.459 159 A N 5.167 128.001 122.820 0.023 0.000 2.343 159 A HA 0.609 4.929 4.320 0.000 0.000 0.316 159 A C -1.042 176.493 177.584 -0.081 0.000 1.104 159 A CA -0.756 51.236 52.037 -0.074 0.000 0.768 159 A CB 1.468 20.302 19.000 -0.277 0.000 1.213 159 A HN 0.805 nan 8.150 nan 0.000 0.456 160 M N 2.551 122.090 119.600 -0.102 0.000 2.433 160 M HA 0.685 5.165 4.480 0.000 0.000 0.290 160 M C -1.119 175.104 176.300 -0.129 0.000 1.173 160 M CA -0.492 54.753 55.300 -0.092 0.000 0.905 160 M CB 2.045 34.606 32.600 -0.064 0.000 1.692 160 M HN 0.926 nan 8.290 nan 0.000 0.462 161 A N 4.854 127.596 122.820 -0.131 0.000 2.312 161 A HA 0.885 5.205 4.320 0.000 0.000 0.326 161 A C -0.889 176.573 177.584 -0.204 0.000 1.172 161 A CA -0.734 51.205 52.037 -0.163 0.000 0.821 161 A CB 0.638 19.556 19.000 -0.136 0.000 1.166 161 A HN 0.935 nan 8.150 nan 0.000 0.493 162 I N -2.137 118.302 120.570 -0.218 0.000 3.074 162 I HA 0.657 4.827 4.170 0.000 0.000 0.310 162 I C -1.451 174.521 176.117 -0.241 0.000 1.153 162 I CA -1.157 60.016 61.300 -0.213 0.000 0.993 162 I CB 1.595 39.538 38.000 -0.094 0.000 1.237 162 I HN 0.519 nan 8.210 nan 0.000 0.443 163 Y N 2.154 122.434 120.300 -0.033 0.000 2.359 163 Y HA 0.257 4.807 4.550 0.000 0.000 0.330 163 Y C 1.410 177.293 175.900 -0.029 0.000 1.143 163 Y CA -0.081 58.002 58.100 -0.028 0.000 1.318 163 Y CB 1.234 39.682 38.460 -0.020 0.000 1.234 163 Y HN 0.639 nan 8.280 nan 0.000 0.522 164 K N 1.677 122.158 120.400 0.135 0.000 2.031 164 K HA -0.075 4.245 4.320 0.000 0.000 0.205 164 K C -0.158 176.480 176.600 0.064 0.000 1.049 164 K CA 0.736 57.061 56.287 0.064 0.000 0.939 164 K CB 0.090 32.610 32.500 0.034 0.000 0.717 164 K HN 0.744 nan 8.250 nan 0.000 0.438 165 Q N 1.320 121.163 119.800 0.072 0.000 2.274 165 Q HA -0.039 4.301 4.340 0.000 0.000 0.280 165 Q C 1.126 177.142 176.000 0.026 0.000 1.047 165 Q CA 0.122 55.944 55.803 0.032 0.000 0.907 165 Q CB 1.279 30.020 28.738 0.004 0.000 1.171 165 Q HN 0.380 nan 8.270 nan 0.000 0.381 166 S N 2.666 118.375 115.700 0.015 0.000 2.380 166 S HA -0.319 4.151 4.470 0.000 0.000 0.229 166 S C 1.366 175.966 174.600 -0.000 0.000 1.043 166 S CA 1.775 59.981 58.200 0.011 0.000 1.038 166 S CB -0.300 62.903 63.200 0.006 0.000 0.872 166 S HN 0.772 nan 8.310 nan 0.000 0.456 167 Q N 0.335 120.125 119.800 -0.017 0.000 2.541 167 Q HA 0.137 4.477 4.340 0.000 0.000 0.215 167 Q C 1.756 177.722 176.000 -0.056 0.000 0.977 167 Q CA 0.686 56.469 55.803 -0.033 0.000 0.934 167 Q CB -0.249 28.465 28.738 -0.040 0.000 0.988 167 Q HN 0.565 nan 8.270 nan 0.000 0.521 168 R N -0.486 119.980 120.500 -0.056 0.000 2.538 168 R HA 0.296 4.636 4.340 0.000 0.000 0.372 168 R C 1.448 177.777 176.300 0.048 0.000 0.950 168 R CA -0.114 55.923 56.100 -0.104 0.000 1.168 168 R CB 0.432 30.525 30.300 -0.346 0.000 1.542 168 R HN 0.209 nan 8.270 nan 0.000 0.536 169 M N 0.028 119.669 119.600 0.067 0.000 2.202 169 M HA -0.131 4.349 4.480 0.000 0.000 0.262 169 M C 1.808 178.161 176.300 0.089 0.000 1.063 169 M CA 2.243 57.601 55.300 0.097 0.000 1.097 169 M CB -0.236 32.395 32.600 0.053 0.000 1.382 169 M HN 0.079 nan 8.290 nan 0.000 0.413 170 T N -2.744 111.847 114.554 0.061 0.000 3.148 170 T HA 0.108 4.458 4.350 0.000 0.000 0.253 170 T C 0.452 175.191 174.700 0.066 0.000 1.134 170 T CA 0.029 62.160 62.100 0.050 0.000 1.051 170 T CB -0.185 68.700 68.868 0.028 0.000 0.959 170 T HN 0.335 nan 8.240 nan 0.000 0.525 171 E N 1.001 121.269 120.200 0.114 0.000 2.331 171 E HA 0.408 4.758 4.350 0.000 0.000 0.272 171 E C -0.767 175.939 176.600 0.176 0.000 1.036 171 E CA -0.628 55.858 56.400 0.143 0.000 0.864 171 E CB 1.698 31.487 29.700 0.148 0.000 1.035 171 E HN 0.066 nan 8.360 nan 0.000 0.408 172 V N 3.649 123.613 119.914 0.084 0.000 2.488 172 V HA 0.023 4.143 4.120 0.000 0.000 0.277 172 V C 0.105 176.183 176.094 -0.025 0.000 1.046 172 V CA -0.372 61.912 62.300 -0.026 0.000 0.986 172 V CB 1.239 33.002 31.823 -0.099 0.000 0.989 172 V HN 0.407 nan 8.190 nan 0.000 0.475 173 V N 7.920 127.710 119.914 -0.205 0.000 2.508 173 V HA 0.431 4.551 4.120 0.000 0.000 0.281 173 V C 0.459 176.469 176.094 -0.140 0.000 1.041 173 V CA -0.040 62.078 62.300 -0.304 0.000 1.016 173 V CB 0.420 31.935 31.823 -0.513 0.000 0.984 173 V HN 1.056 nan 8.190 nan 0.000 0.478 174 R N 3.958 124.456 120.500 -0.003 0.000 2.752 174 R HA 0.632 4.972 4.340 0.000 0.000 0.271 174 R C -0.808 175.569 176.300 0.128 0.000 1.026 174 R CA -1.203 54.950 56.100 0.089 0.000 0.901 174 R CB 1.661 32.032 30.300 0.118 0.000 1.243 174 R HN 0.415 nan 8.270 nan 0.000 0.463 175 R N 0.334 120.926 120.500 0.154 0.000 2.694 175 R HA 0.132 4.472 4.340 0.000 0.000 0.268 175 R C 0.472 176.871 176.300 0.165 0.000 1.061 175 R CA 0.054 56.246 56.100 0.153 0.000 1.133 175 R CB 0.282 30.669 30.300 0.145 0.000 1.020 175 R HN 0.789 nan 8.270 nan 0.000 0.475 176 C N 0.924 120.344 119.300 0.200 0.000 2.580 176 C HA 0.261 4.721 4.460 0.000 0.000 0.371 176 C C -1.188 173.894 174.990 0.153 0.000 1.308 176 C CA -1.678 57.449 59.018 0.182 0.000 2.428 176 C CB 0.647 28.519 27.740 0.221 0.000 2.529 176 C HN 0.589 nan 8.230 nan 0.000 0.657 177 P HA -0.166 nan 4.420 nan 0.000 0.215 177 P C 1.479 178.828 177.300 0.082 0.000 1.153 177 P CA 2.143 65.298 63.100 0.092 0.000 0.853 177 P CB -0.290 31.457 31.700 0.078 0.000 0.788 178 H N -1.057 118.006 119.070 -0.012 0.000 2.319 178 H HA -0.150 4.406 4.556 0.000 0.000 0.299 178 H C 1.700 176.961 175.328 -0.112 0.000 1.092 178 H CA 1.954 57.947 56.048 -0.092 0.000 1.302 178 H CB -0.833 28.822 29.762 -0.179 0.000 1.373 178 H HN 0.257 nan 8.280 nan 0.000 0.497 179 H N -1.022 118.022 119.070 -0.042 0.000 2.547 179 H HA 0.006 4.562 4.556 0.000 0.000 0.272 179 H C 2.046 177.328 175.328 -0.077 0.000 0.989 179 H CA 0.826 56.811 56.048 -0.105 0.000 1.214 179 H CB 0.303 30.072 29.762 0.010 0.000 1.389 179 H HN 0.749 nan 8.280 nan 0.000 0.577 180 E N 0.562 120.796 120.200 0.058 0.000 2.170 180 E HA -0.126 4.224 4.350 0.000 0.000 0.191 180 E C 2.132 178.724 176.600 -0.013 0.000 0.981 180 E CA 0.354 56.776 56.400 0.037 0.000 0.830 180 E CB 0.174 29.909 29.700 0.058 0.000 0.775 180 E HN 0.141 nan 8.360 nan 0.000 0.470 181 R N 0.971 121.442 120.500 -0.048 0.000 2.073 181 R HA 0.019 4.359 4.340 0.000 0.000 0.229 181 R C 1.061 177.309 176.300 -0.086 0.000 1.120 181 R CA 1.447 57.510 56.100 -0.061 0.000 0.967 181 R CB -0.417 29.846 30.300 -0.061 0.000 0.862 181 R HN 0.511 nan 8.270 nan 0.000 0.436 186 D N 2.256 122.609 120.400 -0.079 0.000 2.367 186 D HA 0.278 4.918 4.640 0.000 0.000 0.207 186 D C 1.468 177.725 176.300 -0.072 0.000 1.034 186 D CA 0.912 54.874 54.000 -0.063 0.000 0.861 186 D CB -0.223 40.546 40.800 -0.051 0.000 0.943 186 D HN 1.464 nan 8.370 nan 0.000 0.515 187 G N 0.095 108.834 108.800 -0.102 0.000 2.176 187 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 187 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 187 G C 0.675 175.502 174.900 -0.122 0.000 0.979 187 G CA 0.525 45.566 45.100 -0.098 0.000 0.641 187 G HN 0.296 nan 8.290 nan 0.000 0.530 188 L N -0.154 120.967 121.223 -0.170 0.000 2.453 188 L HA 0.585 4.925 4.340 0.000 0.000 0.190 188 L C 1.968 178.501 176.870 -0.562 0.000 1.093 188 L CA 1.425 56.148 54.840 -0.194 0.000 0.834 188 L CB -1.601 40.436 42.059 -0.037 0.000 1.090 188 L HN 0.550 nan 8.230 nan 0.000 0.489 189 A N 1.787 124.110 122.820 -0.829 0.000 2.454 189 A HA 0.422 4.742 4.320 0.000 0.000 0.260 189 A C -2.142 175.005 177.584 -0.729 0.000 1.106 189 A CA -0.794 50.441 52.037 -1.338 0.000 0.780 189 A CB -0.617 17.835 19.000 -0.913 0.000 1.044 189 A HN 0.054 nan 8.150 nan 0.000 0.498 190 P HA 0.085 nan 4.420 nan 0.000 0.268 190 P C -1.726 175.413 177.300 -0.268 0.000 1.205 190 P CA -1.018 61.809 63.100 -0.455 0.000 0.771 190 P CB 0.380 31.743 31.700 -0.562 0.000 0.858 191 P HA -0.168 nan 4.420 nan 0.000 0.222 191 P C 0.703 178.010 177.300 0.012 0.000 1.147 191 P CA 1.494 64.557 63.100 -0.063 0.000 0.790 191 P CB 0.217 31.891 31.700 -0.043 0.000 0.780 192 Q N -1.470 118.357 119.800 0.045 0.000 2.389 192 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 192 Q C 0.912 177.031 176.000 0.199 0.000 0.944 192 Q CA 0.426 56.315 55.803 0.143 0.000 0.908 192 Q CB -0.707 28.152 28.738 0.201 0.000 1.002 192 Q HN 0.560 nan 8.270 nan 0.000 0.493 193 H N 0.371 119.379 119.070 -0.103 0.000 2.767 193 H HA -0.004 4.552 4.556 0.000 0.000 0.316 193 H C 0.779 176.134 175.328 0.046 0.000 1.059 193 H CA -0.433 55.608 56.048 -0.012 0.000 1.461 193 H CB 1.260 30.980 29.762 -0.070 0.000 1.475 193 H HN 0.112 nan 8.280 nan 0.000 0.531 194 L N 5.201 126.519 121.223 0.157 0.000 2.072 194 L HA 0.039 4.379 4.340 0.000 0.000 0.205 194 L C 0.517 177.403 176.870 0.027 0.000 1.079 194 L CA 1.566 56.458 54.840 0.087 0.000 0.752 194 L CB 0.157 42.262 42.059 0.076 0.000 0.906 194 L HN 0.479 nan 8.230 nan 0.000 0.436 195 I N 1.054 121.632 120.570 0.012 0.000 2.331 195 I HA 0.285 4.455 4.170 0.000 0.000 0.292 195 I C -0.011 176.187 176.117 0.136 0.000 0.998 195 I CA -0.331 60.908 61.300 -0.101 0.000 1.267 195 I CB 0.897 38.769 38.000 -0.213 0.000 1.386 195 I HN 0.104 nan 8.210 nan 0.000 0.476 196 R N 4.416 124.985 120.500 0.115 0.000 2.778 196 R HA 0.740 5.080 4.340 0.000 0.000 0.277 196 R C -1.188 175.259 176.300 0.244 0.000 0.977 196 R CA -0.990 55.271 56.100 0.269 0.000 0.950 196 R CB 2.745 33.124 30.300 0.133 0.000 1.165 196 R HN 0.308 nan 8.270 nan 0.000 0.474 197 V N 1.477 121.536 119.914 0.242 0.000 2.483 197 V HA 0.212 4.332 4.120 0.000 0.000 0.295 197 V C -0.034 176.096 176.094 0.059 0.000 1.035 197 V CA -0.526 61.812 62.300 0.063 0.000 0.896 197 V CB 1.547 33.339 31.823 -0.052 0.000 0.986 197 V HN 0.723 nan 8.190 nan 0.000 0.447 198 E N 3.210 123.421 120.200 0.019 0.000 2.179 198 E HA 0.535 4.885 4.350 0.000 0.000 0.275 198 E C 0.755 177.370 176.600 0.025 0.000 0.945 198 E CA 0.166 56.584 56.400 0.030 0.000 0.792 198 E CB 1.442 31.160 29.700 0.029 0.000 1.125 198 E HN 0.992 nan 8.360 nan 0.000 0.397 199 G N 3.801 112.610 108.800 0.015 0.000 2.198 199 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 199 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 199 G C -0.331 174.562 174.900 -0.012 0.000 1.025 199 G CA 0.425 45.532 45.100 0.012 0.000 0.769 199 G HN 0.566 nan 8.290 nan 0.000 0.507 200 N N -0.325 118.361 118.700 -0.024 0.000 2.410 200 N HA 0.385 5.125 4.740 0.000 0.000 0.287 200 N C 1.227 176.719 175.510 -0.029 0.000 1.044 200 N CA -0.740 52.282 53.050 -0.048 0.000 0.881 200 N CB 1.287 39.724 38.487 -0.083 0.000 1.405 200 N HN 0.018 nan 8.380 nan 0.000 0.490 201 L N 2.507 123.711 121.223 -0.030 0.000 2.610 201 L HA 0.122 4.462 4.340 0.000 0.000 0.232 201 L C 1.082 177.940 176.870 -0.020 0.000 1.149 201 L CA 0.666 55.495 54.840 -0.019 0.000 0.872 201 L CB 0.034 42.080 42.059 -0.021 0.000 0.992 201 L HN 0.308 nan 8.230 nan 0.000 0.447 202 R N 0.090 120.568 120.500 -0.037 0.000 2.700 202 R HA 0.353 4.693 4.340 0.000 0.000 0.399 202 R C 0.215 176.477 176.300 -0.063 0.000 1.115 202 R CA -0.264 55.811 56.100 -0.042 0.000 1.058 202 R CB 0.765 31.036 30.300 -0.047 0.000 1.389 202 R HN 0.048 nan 8.270 nan 0.000 0.582 203 A N 1.624 124.403 122.820 -0.069 0.000 2.450 203 A HA 0.152 4.472 4.320 0.000 0.000 0.255 203 A C -0.168 177.295 177.584 -0.201 0.000 1.096 203 A CA 0.080 52.017 52.037 -0.167 0.000 0.778 203 A CB 0.266 19.161 19.000 -0.174 0.000 1.031 203 A HN 0.289 nan 8.150 nan 0.000 0.494 204 E N 1.033 121.068 120.200 -0.275 0.000 2.171 204 E HA 0.409 4.759 4.350 0.000 0.000 0.271 204 E C -1.740 174.657 176.600 -0.339 0.000 0.916 204 E CA -0.210 56.081 56.400 -0.183 0.000 0.774 204 E CB 1.480 31.126 29.700 -0.091 0.000 1.128 204 E HN 0.653 nan 8.360 nan 0.000 0.403 205 Y N 2.588 122.870 120.300 -0.029 0.000 2.335 205 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 205 Y C -0.139 175.782 175.900 0.036 0.000 0.987 205 Y CA -0.560 57.521 58.100 -0.030 0.000 1.140 205 Y CB 0.760 39.056 38.460 -0.273 0.000 1.173 205 Y HN 0.257 nan 8.280 nan 0.000 0.486 206 L N 3.578 124.957 121.223 0.260 0.000 2.342 206 L HA 0.615 4.955 4.340 0.000 0.000 0.271 206 L C -1.169 175.849 176.870 0.247 0.000 1.008 206 L CA -0.945 54.007 54.840 0.186 0.000 0.818 206 L CB 2.065 44.175 42.059 0.085 0.000 1.296 206 L HN 0.498 nan 8.230 nan 0.000 0.427 207 D N 0.131 120.630 120.400 0.165 0.000 2.593 207 D HA 0.185 4.825 4.640 0.000 0.000 0.251 207 D C -0.963 175.351 176.300 0.024 0.000 1.140 207 D CA -0.455 53.645 54.000 0.167 0.000 0.855 207 D CB 1.865 42.785 40.800 0.201 0.000 1.267 207 D HN 0.331 nan 8.370 nan 0.000 0.532 208 D N 1.425 121.814 120.400 -0.018 0.000 2.425 208 D HA -0.003 4.637 4.640 0.000 0.000 0.247 208 D C 1.157 177.311 176.300 -0.244 0.000 1.147 208 D CA -0.148 53.796 54.000 -0.093 0.000 0.879 208 D CB 1.102 41.861 40.800 -0.069 0.000 1.179 208 D HN 0.224 nan 8.370 nan 0.000 0.456 209 R N 3.540 123.911 120.500 -0.215 0.000 2.091 209 R HA -0.167 4.173 4.340 0.000 0.000 0.238 209 R C 1.109 177.168 176.300 -0.402 0.000 1.136 209 R CA 2.086 58.015 56.100 -0.286 0.000 0.959 209 R CB -0.065 30.146 30.300 -0.148 0.000 0.856 209 R HN 0.508 nan 8.270 nan 0.000 0.437 210 N N -2.243 116.310 118.700 -0.244 0.000 2.414 210 N HA -0.014 4.726 4.740 0.000 0.000 0.177 210 N C 1.047 176.543 175.510 -0.022 0.000 1.062 210 N CA 1.067 54.038 53.050 -0.131 0.000 0.890 210 N CB 0.407 38.871 38.487 -0.038 0.000 1.070 210 N HN 0.374 nan 8.380 nan 0.000 0.454 211 T N -3.071 111.458 114.554 -0.041 0.000 3.037 211 T HA 0.159 4.509 4.350 0.000 0.000 0.251 211 T C 0.452 175.298 174.700 0.243 0.000 1.079 211 T CA -0.078 62.086 62.100 0.107 0.000 1.067 211 T CB -0.312 68.579 68.868 0.038 0.000 0.948 211 T HN 0.130 nan 8.240 nan 0.000 0.496 212 F N 0.558 120.503 119.950 -0.008 0.000 2.794 212 F HA -0.178 4.349 4.527 0.000 0.000 0.335 212 F C 0.681 176.429 175.800 -0.087 0.000 0.653 212 F CA 0.110 58.104 58.000 -0.010 0.000 1.266 212 F CB -1.857 37.133 39.000 -0.016 0.000 1.666 212 F HN 0.207 nan 8.300 nan 0.000 0.314 213 R N 0.238 120.741 120.500 0.005 0.000 2.594 213 R HA 0.388 4.728 4.340 0.000 0.000 0.272 213 R C 0.144 176.413 176.300 -0.052 0.000 1.074 213 R CA -0.178 55.858 56.100 -0.107 0.000 1.105 213 R CB 0.407 30.667 30.300 -0.068 0.000 1.008 213 R HN 0.358 nan 8.270 nan 0.000 0.472 214 H N -0.249 118.730 119.070 -0.151 0.000 2.482 214 H HA 0.360 4.916 4.556 0.000 0.000 0.344 214 H C -0.033 175.183 175.328 -0.187 0.000 1.151 214 H CA -0.610 55.248 56.048 -0.316 0.000 1.300 214 H CB 1.604 30.880 29.762 -0.809 0.000 1.494 214 H HN 0.669 nan 8.280 nan 0.000 0.542 215 S N 0.956 116.697 115.700 0.068 0.000 2.588 215 S HA 0.450 4.920 4.470 0.000 0.000 0.269 215 S C -1.525 173.144 174.600 0.116 0.000 1.157 215 S CA -0.950 57.289 58.200 0.064 0.000 0.824 215 S CB 1.739 64.953 63.200 0.023 0.000 1.126 215 S HN 0.456 nan 8.310 nan 0.000 0.464 216 V N 1.421 121.351 119.914 0.026 0.000 2.638 216 V HA 0.815 4.935 4.120 0.000 0.000 0.306 216 V C -1.367 174.673 176.094 -0.090 0.000 1.052 216 V CA -0.422 61.794 62.300 -0.140 0.000 0.885 216 V CB 1.486 33.182 31.823 -0.212 0.000 0.999 216 V HN 0.997 nan 8.190 nan 0.000 0.424 217 V N 6.785 126.611 119.914 -0.148 0.000 2.680 217 V HA 0.769 4.889 4.120 0.000 0.000 0.309 217 V C -0.262 175.772 176.094 -0.099 0.000 1.052 217 V CA -0.276 61.979 62.300 -0.075 0.000 0.908 217 V CB 2.001 33.790 31.823 -0.057 0.000 1.001 217 V HN 1.000 nan 8.190 nan 0.000 0.431 218 V N 2.285 122.166 119.914 -0.055 0.000 3.040 218 V HA 0.768 4.888 4.120 0.000 0.000 0.312 218 V C -2.975 173.093 176.094 -0.043 0.000 1.115 218 V CA -2.943 59.315 62.300 -0.071 0.000 0.998 218 V CB 2.054 33.822 31.823 -0.092 0.000 1.042 218 V HN 0.664 nan 8.190 nan 0.000 0.433 219 P HA 0.214 nan 4.420 nan 0.000 0.271 219 P C -1.294 175.988 177.300 -0.030 0.000 1.218 219 P CA 0.131 63.213 63.100 -0.030 0.000 0.780 219 P CB 0.097 31.770 31.700 -0.045 0.000 0.901 220 Y N 2.321 122.568 120.300 -0.089 0.000 2.377 220 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 220 Y C 0.113 175.955 175.900 -0.096 0.000 1.108 220 Y CA 0.338 58.380 58.100 -0.096 0.000 1.308 220 Y CB 0.558 38.946 38.460 -0.120 0.000 1.216 220 Y HN 0.372 nan 8.280 nan 0.000 0.518 221 E N 7.882 127.489 120.200 -0.988 0.000 2.248 221 E HA 0.338 4.688 4.350 0.000 0.000 0.267 221 E C -2.638 173.365 176.600 -0.996 0.000 0.877 221 E CA -2.458 53.510 56.400 -0.720 0.000 0.759 221 E CB 1.802 31.262 29.700 -0.399 0.000 1.182 221 E HN 0.497 nan 8.360 nan 0.000 0.418 222 P HA 0.042 nan 4.420 nan 0.000 0.269 222 P C -2.516 174.629 177.300 -0.258 0.000 1.217 222 P CA -0.937 62.019 63.100 -0.239 0.000 0.783 222 P CB -0.179 31.481 31.700 -0.067 0.000 0.898 223 P HA -0.034 nan 4.420 nan 0.000 0.266 223 P C -0.035 177.161 177.300 -0.174 0.000 1.186 223 P CA 0.615 63.588 63.100 -0.212 0.000 0.767 223 P CB 0.280 31.859 31.700 -0.201 0.000 0.820 224 E N 0.912 121.005 120.200 -0.179 0.000 2.374 224 E HA 0.109 4.459 4.350 0.000 0.000 0.260 224 E C 0.007 176.543 176.600 -0.107 0.000 1.101 224 E CA -0.624 55.695 56.400 -0.135 0.000 0.907 224 E CB 0.639 30.261 29.700 -0.130 0.000 1.014 224 E HN 0.129 nan 8.360 nan 0.000 0.427 225 V N 1.245 121.111 119.914 -0.079 0.000 2.763 225 V HA 0.256 4.376 4.120 0.000 0.000 0.306 225 V C 1.270 177.331 176.094 -0.056 0.000 1.059 225 V CA 1.898 64.162 62.300 -0.060 0.000 1.138 225 V CB 0.395 32.191 31.823 -0.045 0.000 0.940 225 V HN 0.935 nan 8.190 nan 0.000 0.489 226 G N 3.913 112.685 108.800 -0.047 0.000 2.176 226 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 226 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 226 G C 0.273 175.144 174.900 -0.048 0.000 0.979 226 G CA 0.419 45.497 45.100 -0.036 0.000 0.641 226 G HN 1.436 nan 8.290 nan 0.000 0.530 227 S N -1.070 114.581 115.700 -0.082 0.000 2.569 227 S HA 0.630 5.100 4.470 0.000 0.000 0.280 227 S C -0.187 174.305 174.600 -0.179 0.000 1.111 227 S CA -0.032 58.090 58.200 -0.130 0.000 0.887 227 S CB 1.709 64.803 63.200 -0.176 0.000 1.095 227 S HN 0.002 nan 8.310 nan 0.000 0.476 228 D N 1.068 121.307 120.400 -0.267 0.000 2.369 228 D HA 0.239 4.879 4.640 0.000 0.000 0.211 228 D C 0.446 176.318 176.300 -0.713 0.000 1.077 228 D CA 0.333 54.143 54.000 -0.317 0.000 0.842 228 D CB -0.005 40.749 40.800 -0.076 0.000 0.947 228 D HN 0.614 nan 8.370 nan 0.000 0.509 229 C N -2.092 116.698 119.300 -0.850 0.000 3.213 229 C HA 0.801 5.261 4.460 0.000 0.000 0.319 229 C C -0.016 174.651 174.990 -0.538 0.000 1.386 229 C CA -0.726 57.702 59.018 -0.983 0.000 1.494 229 C CB 1.531 28.197 27.740 -1.790 0.000 1.905 229 C HN -0.025 nan 8.230 nan 0.000 0.456 230 T N 1.960 116.254 114.554 -0.433 0.000 2.771 230 T HA 0.598 4.948 4.350 0.000 0.000 0.281 230 T C -0.164 174.348 174.700 -0.313 0.000 0.982 230 T CA 0.151 62.050 62.100 -0.336 0.000 0.978 230 T CB 1.181 69.847 68.868 -0.335 0.000 0.930 230 T HN 0.861 nan 8.240 nan 0.000 0.447 231 T N 4.246 118.609 114.554 -0.318 0.000 2.829 231 T HA 0.620 4.970 4.350 0.000 0.000 0.282 231 T C -0.045 174.399 174.700 -0.427 0.000 0.990 231 T CA -0.495 61.398 62.100 -0.346 0.000 1.028 231 T CB 0.594 69.245 68.868 -0.361 0.000 0.951 231 T HN 0.407 nan 8.240 nan 0.000 0.460 232 I N 2.740 123.057 120.570 -0.421 0.000 2.509 232 I HA 0.312 4.482 4.170 0.000 0.000 0.293 232 I C -0.336 175.438 176.117 -0.572 0.000 1.020 232 I CA -1.035 59.955 61.300 -0.517 0.000 1.088 232 I CB 1.629 39.324 38.000 -0.508 0.000 1.267 232 I HN 0.517 nan 8.210 nan 0.000 0.430 233 H N 5.899 124.759 119.070 -0.350 0.000 2.597 233 H HA 0.351 4.907 4.556 0.000 0.000 0.303 233 H C -1.127 174.035 175.328 -0.276 0.000 1.057 233 H CA -0.268 55.655 56.048 -0.208 0.000 1.261 233 H CB 0.641 30.339 29.762 -0.107 0.000 1.397 233 H HN 0.332 nan 8.280 nan 0.000 0.461 234 Y N 1.540 121.940 120.300 0.167 0.000 2.453 234 Y HA 0.260 4.810 4.550 0.000 0.000 0.326 234 Y C 0.638 176.575 175.900 0.063 0.000 1.186 234 Y CA -0.560 57.580 58.100 0.066 0.000 1.200 234 Y CB 1.375 39.859 38.460 0.039 0.000 1.247 234 Y HN 0.505 nan 8.280 nan 0.000 0.482 235 N N 0.446 119.221 118.700 0.125 0.000 2.249 235 N HA 0.374 5.114 4.740 0.000 0.000 0.296 235 N C -2.063 173.405 175.510 -0.070 0.000 1.051 235 N CA -0.826 52.283 53.050 0.098 0.000 0.815 235 N CB 1.673 40.200 38.487 0.067 0.000 1.487 235 N HN 0.396 nan 8.380 nan 0.000 0.475 236 Y N 1.523 121.870 120.300 0.079 0.000 2.331 236 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 236 Y C 0.648 176.506 175.900 -0.070 0.000 0.976 236 Y CA -0.788 57.327 58.100 0.024 0.000 1.137 236 Y CB 1.257 39.731 38.460 0.023 0.000 1.172 236 Y HN 0.442 nan 8.280 nan 0.000 0.478 237 M N 2.332 121.937 119.600 0.009 0.000 2.493 237 M HA 0.187 4.668 4.480 0.000 0.000 0.244 237 M C -0.432 175.693 176.300 -0.291 0.000 1.182 237 M CA 0.189 55.419 55.300 -0.117 0.000 0.981 237 M CB -0.490 32.076 32.600 -0.056 0.000 1.551 237 M HN 0.570 nan 8.290 nan 0.000 0.476 238 C N -0.069 119.063 119.300 -0.280 0.000 3.090 238 C HA 0.540 5.000 4.460 0.000 0.000 0.347 238 C C -0.917 173.946 174.990 -0.211 0.000 1.147 238 C CA -0.870 57.940 59.018 -0.346 0.000 1.305 238 C CB 0.923 28.652 27.740 -0.019 0.000 1.692 238 C HN 0.423 nan 8.230 nan 0.000 0.506 239 Y N 2.697 122.997 120.300 -0.000 0.000 2.326 239 Y HA 0.209 4.759 4.550 0.000 0.000 0.333 239 Y C 1.822 177.770 175.900 0.081 0.000 1.240 239 Y CA 0.498 58.635 58.100 0.062 0.000 1.365 239 Y CB 0.907 39.430 38.460 0.106 0.000 1.289 239 Y HN 0.758 nan 8.280 nan 0.000 0.548 240 S N 0.255 116.102 115.700 0.245 0.000 2.399 240 S HA -0.192 4.278 4.470 0.000 0.000 0.231 240 S C 1.970 176.670 174.600 0.166 0.000 1.022 240 S CA 1.488 59.784 58.200 0.160 0.000 0.983 240 S CB -0.398 62.863 63.200 0.101 0.000 0.803 240 S HN 0.798 nan 8.310 nan 0.000 0.480 241 S N 0.132 115.938 115.700 0.177 0.000 2.522 241 S HA 0.052 4.522 4.470 0.000 0.000 0.227 241 S C 1.122 175.808 174.600 0.143 0.000 0.986 241 S CA -0.182 58.093 58.200 0.124 0.000 0.929 241 S CB -0.879 62.359 63.200 0.064 0.000 0.769 241 S HN 0.437 nan 8.310 nan 0.000 0.529 246 M N -0.040 119.703 119.600 0.238 0.000 2.229 246 M HA -0.007 4.473 4.480 0.000 0.000 0.264 246 M C 1.328 177.727 176.300 0.166 0.000 1.063 246 M CA 1.216 56.701 55.300 0.309 0.000 1.114 246 M CB -0.294 32.472 32.600 0.277 0.000 1.387 246 M HN 0.655 nan 8.290 nan 0.000 0.420 247 N N 1.823 120.601 118.700 0.130 0.000 2.686 247 N HA -0.233 4.507 4.740 0.000 0.000 0.261 247 N C -0.348 175.197 175.510 0.058 0.000 1.001 247 N CA 1.059 54.157 53.050 0.079 0.000 0.764 247 N CB -0.518 37.993 38.487 0.041 0.000 0.898 247 N HN 0.514 nan 8.380 nan 0.000 0.544 248 R N -2.824 117.724 120.500 0.081 0.000 3.840 248 R HA -0.186 4.154 4.340 0.000 0.000 0.464 248 R C -0.591 175.745 176.300 0.061 0.000 0.986 248 R CA 1.231 57.369 56.100 0.063 0.000 1.305 248 R CB -2.222 28.101 30.300 0.037 0.000 1.950 248 R HN 0.402 nan 8.270 nan 0.000 0.526 249 S N 2.162 117.909 115.700 0.078 0.000 2.548 249 S HA 0.282 4.752 4.470 0.000 0.000 0.277 249 S C -1.711 172.981 174.600 0.153 0.000 1.315 249 S CA -0.892 57.359 58.200 0.086 0.000 1.050 249 S CB 1.184 64.388 63.200 0.008 0.000 0.918 249 S HN 0.071 nan 8.310 nan 0.000 0.497 250 P HA 0.339 nan 4.420 nan 0.000 0.275 250 P C -0.655 176.701 177.300 0.094 0.000 1.228 250 P CA -0.412 62.727 63.100 0.065 0.000 0.786 250 P CB 0.455 32.169 31.700 0.025 0.000 0.927 251 I N -0.935 119.631 120.570 -0.006 0.000 3.002 251 I HA 0.635 4.804 4.170 0.000 0.000 0.310 251 I C -1.281 174.761 176.117 -0.125 0.000 1.087 251 I CA -1.599 59.654 61.300 -0.079 0.000 1.017 251 I CB 1.901 39.801 38.000 -0.168 0.000 1.226 251 I HN 0.003 nan 8.210 nan 0.000 0.443 252 L N 2.012 123.142 121.223 -0.154 0.000 2.346 252 L HA 0.590 4.930 4.340 0.000 0.000 0.274 252 L C -0.192 176.502 176.870 -0.292 0.000 1.007 252 L CA -0.023 54.695 54.840 -0.203 0.000 0.818 252 L CB 2.124 44.104 42.059 -0.132 0.000 1.284 252 L HN 0.694 nan 8.230 nan 0.000 0.424 253 T N 4.216 118.448 114.554 -0.538 0.000 2.794 253 T HA 0.650 5.000 4.350 0.000 0.000 0.280 253 T C -0.143 174.264 174.700 -0.487 0.000 0.987 253 T CA -0.154 61.606 62.100 -0.567 0.000 0.993 253 T CB 0.588 68.930 68.868 -0.877 0.000 0.939 253 T HN 0.254 nan 8.240 nan 0.000 0.449 254 I N 4.345 124.776 120.570 -0.232 0.000 2.378 254 I HA 0.410 4.580 4.170 0.000 0.000 0.291 254 I C -0.513 175.600 176.117 -0.007 0.000 0.992 254 I CA -0.897 60.355 61.300 -0.080 0.000 1.154 254 I CB 1.317 39.293 38.000 -0.039 0.000 1.315 254 I HN 0.327 nan 8.210 nan 0.000 0.448 255 I N 5.534 126.179 120.570 0.124 0.000 2.378 255 I HA 0.337 4.507 4.170 0.000 0.000 0.291 255 I C 0.201 176.455 176.117 0.228 0.000 0.992 255 I CA -0.364 61.059 61.300 0.205 0.000 1.154 255 I CB 1.567 39.791 38.000 0.374 0.000 1.315 255 I HN 0.542 nan 8.210 nan 0.000 0.448 256 T N 4.133 118.743 114.554 0.092 0.000 2.841 256 T HA 0.633 4.983 4.350 0.000 0.000 0.283 256 T C -0.588 174.000 174.700 -0.186 0.000 1.000 256 T CA -0.763 61.326 62.100 -0.018 0.000 0.977 256 T CB 2.245 71.112 68.868 -0.001 0.000 0.979 256 T HN 0.260 nan 8.240 nan 0.000 0.446 257 L N 2.417 123.363 121.223 -0.460 0.000 2.276 257 L HA 0.576 4.916 4.340 0.000 0.000 0.286 257 L C -0.257 176.462 176.870 -0.252 0.000 1.061 257 L CA 0.150 54.679 54.840 -0.519 0.000 0.807 257 L CB 0.530 42.010 42.059 -0.965 0.000 1.177 257 L HN 0.822 nan 8.230 nan 0.000 0.429 258 E N 2.015 122.114 120.200 -0.169 0.000 2.369 258 E HA 0.353 4.703 4.350 0.000 0.000 0.270 258 E C -1.399 175.150 176.600 -0.085 0.000 0.909 258 E CA -0.920 55.425 56.400 -0.092 0.000 0.775 258 E CB 1.694 31.359 29.700 -0.058 0.000 1.270 258 E HN 0.664 nan 8.360 nan 0.000 0.445 259 D N -0.273 120.097 120.400 -0.051 0.000 2.478 259 D HA -0.005 4.635 4.640 0.000 0.000 0.269 259 D C 0.928 177.208 176.300 -0.034 0.000 1.232 259 D CA -0.397 53.576 54.000 -0.044 0.000 1.059 259 D CB 0.478 41.268 40.800 -0.017 0.000 1.104 259 D HN 0.345 nan 8.370 nan 0.000 0.566 260 S N -1.233 114.450 115.700 -0.028 0.000 2.507 260 S HA -0.098 4.372 4.470 0.000 0.000 0.235 260 S C 1.353 175.942 174.600 -0.018 0.000 0.988 260 S CA 0.579 58.766 58.200 -0.022 0.000 0.944 260 S CB -0.494 62.694 63.200 -0.019 0.000 0.762 260 S HN 0.372 nan 8.310 nan 0.000 0.526 261 S N 0.318 116.009 115.700 -0.015 0.000 2.556 261 S HA 0.505 4.975 4.470 0.000 0.000 0.216 261 S C 1.374 175.966 174.600 -0.013 0.000 0.970 261 S CA 0.188 58.381 58.200 -0.012 0.000 0.912 261 S CB 0.349 63.544 63.200 -0.008 0.000 0.790 261 S HN 0.999 nan 8.310 nan 0.000 0.504 262 G N 2.219 111.009 108.800 -0.016 0.000 2.157 262 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 262 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 262 G C -0.208 174.684 174.900 -0.014 0.000 0.982 262 G CA -0.577 44.512 45.100 -0.017 0.000 0.650 262 G HN 0.432 nan 8.290 nan 0.000 0.527 263 N N 0.258 118.953 118.700 -0.008 0.000 2.518 263 N HA 0.334 5.074 4.740 0.000 0.000 0.266 263 N C 0.334 175.849 175.510 0.009 0.000 1.196 263 N CA -0.253 52.798 53.050 0.001 0.000 0.947 263 N CB 1.510 40.002 38.487 0.009 0.000 1.098 263 N HN 0.352 nan 8.380 nan 0.000 0.450 264 L N 2.667 123.903 121.223 0.022 0.000 2.455 264 L HA 0.074 4.414 4.340 0.000 0.000 0.272 264 L C 0.709 177.659 176.870 0.133 0.000 1.174 264 L CA 0.536 55.410 54.840 0.057 0.000 0.869 264 L CB 0.246 42.334 42.059 0.048 0.000 1.130 264 L HN 0.554 nan 8.230 nan 0.000 0.474 265 L N 4.386 125.666 121.223 0.095 0.000 2.609 265 L HA 0.517 4.857 4.340 0.000 0.000 0.230 265 L C 0.833 177.731 176.870 0.047 0.000 1.064 265 L CA 0.291 55.195 54.840 0.107 0.000 0.873 265 L CB 0.233 42.298 42.059 0.010 0.000 1.139 265 L HN 0.797 nan 8.230 nan 0.000 0.490 266 G N 0.054 108.850 108.800 -0.007 0.000 2.632 266 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 266 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 266 G C -1.945 173.031 174.900 0.125 0.000 1.465 266 G CA -0.483 44.614 45.100 -0.004 0.000 0.824 266 G HN -0.110 nan 8.290 nan 0.000 0.509 267 R N 0.527 121.279 120.500 0.420 0.000 2.626 267 R HA 0.607 4.947 4.340 0.000 0.000 0.274 267 R C -2.261 174.310 176.300 0.452 0.000 1.031 267 R CA -0.623 55.722 56.100 0.408 0.000 0.898 267 R CB 2.565 33.036 30.300 0.284 0.000 1.222 267 R HN 0.590 nan 8.270 nan 0.000 0.455 268 D N 0.420 121.070 120.400 0.416 0.000 2.615 268 D HA 0.521 5.161 4.640 0.000 0.000 0.267 268 D C -1.707 174.750 176.300 0.262 0.000 1.236 268 D CA 0.023 54.191 54.000 0.279 0.000 0.839 268 D CB 2.431 43.324 40.800 0.155 0.000 1.380 268 D HN 0.598 nan 8.370 nan 0.000 0.433 269 S N -0.367 115.491 115.700 0.264 0.000 2.588 269 S HA 0.852 5.322 4.470 0.000 0.000 0.269 269 S C -1.394 173.411 174.600 0.341 0.000 1.157 269 S CA -0.945 57.372 58.200 0.195 0.000 0.824 269 S CB 1.361 64.599 63.200 0.063 0.000 1.126 269 S HN 0.582 nan 8.310 nan 0.000 0.464 270 F N -1.322 118.709 119.950 0.134 0.000 2.678 270 F HA 0.776 5.303 4.527 0.000 0.000 0.308 270 F C -0.670 175.139 175.800 0.015 0.000 1.118 270 F CA -0.986 57.074 58.000 0.100 0.000 0.959 270 F CB 0.997 40.076 39.000 0.132 0.000 1.305 270 F HN 0.827 nan 8.300 nan 0.000 0.443 271 E N 1.021 121.281 120.200 0.099 0.000 2.349 271 E HA 0.595 4.945 4.350 0.000 0.000 0.262 271 E C -1.626 174.937 176.600 -0.061 0.000 1.088 271 E CA -0.826 55.539 56.400 -0.057 0.000 0.899 271 E CB 1.894 31.546 29.700 -0.080 0.000 1.044 271 E HN 0.731 nan 8.360 nan 0.000 0.420 272 V N 3.513 123.314 119.914 -0.188 0.000 2.888 272 V HA 0.520 4.640 4.120 0.000 0.000 0.309 272 V C -1.543 174.359 176.094 -0.320 0.000 1.114 272 V CA -0.700 61.435 62.300 -0.275 0.000 0.940 272 V CB 1.929 33.525 31.823 -0.378 0.000 1.021 272 V HN 0.767 nan 8.190 nan 0.000 0.426 273 R N 4.817 125.081 120.500 -0.392 0.000 2.476 273 R HA 0.741 5.081 4.340 0.000 0.000 0.305 273 R C -1.986 174.246 176.300 -0.113 0.000 0.965 273 R CA -0.467 55.495 56.100 -0.230 0.000 0.867 273 R CB 2.034 32.187 30.300 -0.245 0.000 1.176 273 R HN 0.620 nan 8.270 nan 0.000 0.447 274 V N 5.390 125.292 119.914 -0.020 0.000 2.383 274 V HA 0.415 4.535 4.120 0.000 0.000 0.275 274 V C 0.112 176.370 176.094 0.274 0.000 1.036 274 V CA -0.423 61.922 62.300 0.074 0.000 0.889 274 V CB 0.600 32.445 31.823 0.036 0.000 0.985 274 V HN 0.991 nan 8.190 nan 0.000 0.459 275 C N 2.574 122.061 119.300 0.312 0.000 3.288 275 C HA 0.857 5.317 4.460 0.000 0.000 0.318 275 C C 1.353 176.507 174.990 0.274 0.000 1.356 275 C CA -0.214 58.982 59.018 0.296 0.000 1.359 275 C CB 1.308 29.160 27.740 0.187 0.000 1.688 275 C HN 0.885 nan 8.230 nan 0.000 0.467 276 A N -0.530 122.352 122.820 0.103 0.000 1.930 276 A HA 0.128 4.448 4.320 0.000 0.000 0.217 276 A C 0.976 178.614 177.584 0.090 0.000 1.175 276 A CA 1.734 53.825 52.037 0.090 0.000 0.627 276 A CB -0.650 18.322 19.000 -0.046 0.000 0.815 276 A HN 1.166 nan 8.150 nan 0.000 0.443 277 C N -0.491 118.849 119.300 0.068 0.000 3.003 277 C HA 0.408 4.868 4.460 0.000 0.000 0.241 277 C C -1.685 173.336 174.990 0.053 0.000 1.224 277 C CA -0.955 58.092 59.018 0.050 0.000 1.560 277 C CB 0.380 28.131 27.740 0.017 0.000 1.768 277 C HN 0.364 nan 8.230 nan 0.000 0.440 278 P HA -0.121 nan 4.420 nan 0.000 0.215 278 P C 1.789 179.058 177.300 -0.052 0.000 1.157 278 P CA 1.981 65.148 63.100 0.111 0.000 0.874 278 P CB 0.186 31.986 31.700 0.168 0.000 0.790 279 G N -0.138 108.637 108.800 -0.041 0.000 2.446 279 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 279 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 279 G C 1.779 176.590 174.900 -0.148 0.000 1.168 279 G CA 0.756 45.798 45.100 -0.096 0.000 0.771 279 G HN 0.219 nan 8.290 nan 0.000 0.551 280 R N 0.293 120.734 120.500 -0.098 0.000 2.075 280 R HA -0.073 4.267 4.340 0.000 0.000 0.232 280 R C 1.935 178.149 176.300 -0.144 0.000 1.126 280 R CA 1.647 57.689 56.100 -0.098 0.000 0.963 280 R CB -0.284 29.985 30.300 -0.051 0.000 0.858 280 R HN 0.186 nan 8.270 nan 0.000 0.435 281 D N 0.033 120.344 120.400 -0.148 0.000 2.178 281 D HA -0.160 4.480 4.640 0.000 0.000 0.202 281 D C 1.888 177.906 176.300 -0.470 0.000 0.974 281 D CA 0.873 54.778 54.000 -0.158 0.000 0.841 281 D CB -0.213 40.611 40.800 0.039 0.000 0.953 281 D HN 0.283 nan 8.370 nan 0.000 0.478 282 R N 0.905 120.861 120.500 -0.907 0.000 2.075 282 R HA -0.049 4.291 4.340 0.000 0.000 0.232 282 R C 2.144 178.126 176.300 -0.530 0.000 1.126 282 R CA 0.933 56.249 56.100 -1.306 0.000 0.963 282 R CB 0.103 29.702 30.300 -1.168 0.000 0.858 282 R HN 0.066 nan 8.270 nan 0.000 0.435 283 R N -0.409 119.889 120.500 -0.337 0.000 2.083 283 R HA -0.090 4.250 4.340 0.000 0.000 0.237 283 R C 2.302 178.516 176.300 -0.144 0.000 1.137 283 R CA 2.086 58.071 56.100 -0.191 0.000 0.951 283 R CB -0.513 29.706 30.300 -0.136 0.000 0.851 283 R HN 0.292 nan 8.270 nan 0.000 0.434 284 T N 0.989 115.460 114.554 -0.137 0.000 2.652 284 T HA -0.168 4.182 4.350 0.000 0.000 0.267 284 T C 1.604 176.268 174.700 -0.060 0.000 1.039 284 T CA 1.513 63.565 62.100 -0.080 0.000 1.153 284 T CB -0.145 68.689 68.868 -0.058 0.000 0.863 284 T HN 0.393 nan 8.240 nan 0.000 0.428 285 E N 0.521 120.682 120.200 -0.065 0.000 2.150 285 E HA -0.100 4.250 4.350 0.000 0.000 0.193 285 E C 2.353 178.943 176.600 -0.017 0.000 0.985 285 E CA 0.794 57.194 56.400 0.001 0.000 0.814 285 E CB -0.035 29.733 29.700 0.113 0.000 0.752 285 E HN 0.588 nan 8.360 nan 0.000 0.466 286 E N 0.771 120.931 120.200 -0.067 0.000 2.072 286 E HA -0.182 4.168 4.350 0.000 0.000 0.190 286 E C 2.051 178.624 176.600 -0.045 0.000 0.982 286 E CA 1.088 57.453 56.400 -0.058 0.000 0.803 286 E CB 0.027 29.672 29.700 -0.091 0.000 0.755 286 E HN 0.362 nan 8.360 nan 0.000 0.453 287 E N 0.793 120.962 120.200 -0.052 0.000 2.204 287 E HA -0.180 4.170 4.350 0.000 0.000 0.194 287 E C 1.502 178.087 176.600 -0.026 0.000 0.989 287 E CA 1.149 57.526 56.400 -0.038 0.000 0.824 287 E CB -0.144 29.532 29.700 -0.041 0.000 0.756 287 E HN 0.087 nan 8.360 nan 0.000 0.477 288 N N 0.475 119.162 118.700 -0.022 0.000 2.216 288 N HA -0.065 4.675 4.740 0.000 0.000 0.183 288 N C 1.572 177.078 175.510 -0.008 0.000 1.017 288 N CA 0.641 53.684 53.050 -0.011 0.000 0.861 288 N CB -0.122 38.362 38.487 -0.004 0.000 0.986 288 N HN 0.147 nan 8.380 nan 0.000 0.428 289 L N 0.901 122.119 121.223 -0.008 0.000 2.083 289 L HA -0.009 4.331 4.340 0.000 0.000 0.209 289 L C 1.134 177.998 176.870 -0.010 0.000 1.083 289 L CA 1.326 56.162 54.840 -0.006 0.000 0.752 289 L CB -0.283 41.772 42.059 -0.008 0.000 0.899 289 L HN 0.065 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.491 120.500 -0.014 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 290 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535