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 1j8t_1_A DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRFANQILS YGAELDADHP GFKDPVYRAR RKQFADIAYN DATA SEQUENCE YRHGQPIPRV EYMEEEKKTW GTVFKTLKSL YKTHACYEYN HIFPLLEKYC DATA SEQUENCE GFHEDNIPQL EDVSQFLQTC TGFRLRPVAG LLSSRDFLGG LAFRVFHCTQ DATA SEQUENCE YIRHGSKPMY TPEPDICHEL LGHVPLFSDR SFAQFSQEIG LASLGAPDEY DATA SEQUENCE IEKLATIYWF TVEFGLCKQG DSIKAYGAGL LSSFGELQYC LSEKPKLLPL DATA SEQUENCE ELEKTAIQNY TVTEFQPLYY VAESFNDAKE KVRNFAATIP RPFSVRYDPY DATA SEQUENCE TQRIEVL 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 118 V HA 0.000 nan 4.120 nan 0.000 0.244 118 V C 0.000 176.235 176.094 0.235 0.000 1.182 118 V CA 0.000 62.432 62.300 0.220 0.000 1.235 118 V CB 0.000 32.001 31.823 0.297 0.000 1.184 119 P HA 0.130 nan 4.420 nan 0.000 0.268 119 P C -0.627 176.901 177.300 0.380 0.000 1.205 119 P CA -0.019 63.258 63.100 0.296 0.000 0.771 119 P CB 0.378 32.244 31.700 0.276 0.000 0.858 120 W N 4.926 126.322 121.300 0.160 0.000 2.193 120 W HA 0.341 5.027 4.660 0.043 0.000 0.338 120 W C -0.914 175.754 176.519 0.249 0.000 1.310 120 W CA 0.056 57.455 57.345 0.090 0.000 1.243 120 W CB 0.096 29.581 29.460 0.042 0.000 1.165 120 W HN 0.341 nan 8.180 nan 0.000 0.566 121 F N 4.431 123.879 119.950 -0.837 0.000 2.613 121 F HA 0.700 5.253 4.527 0.043 0.000 0.310 121 F C -2.575 172.316 175.800 -1.515 0.000 1.085 121 F CA -3.708 53.749 58.000 -0.904 0.000 0.945 121 F CB 0.334 39.161 39.000 -0.288 0.000 1.298 121 F HN 0.098 nan 8.300 nan 0.000 0.455 122 P HA 0.307 nan 4.420 nan 0.000 0.271 122 P C -0.554 176.709 177.300 -0.062 0.000 1.216 122 P CA -0.139 62.618 63.100 -0.572 0.000 0.776 122 P CB 1.590 33.119 31.700 -0.284 0.000 0.881 123 R N -0.058 120.399 120.500 -0.071 0.000 2.446 123 R HA 0.160 4.527 4.340 0.044 0.000 0.254 123 R C 0.656 177.098 176.300 0.237 0.000 0.918 123 R CA 0.351 56.509 56.100 0.097 0.000 1.069 123 R CB 0.498 30.743 30.300 -0.092 0.000 1.194 123 R HN 0.626 nan 8.270 nan 0.000 0.534 124 T N -3.646 110.990 114.554 0.137 0.000 2.906 124 T HA 0.301 4.678 4.350 0.044 0.000 0.295 124 T C 0.812 175.406 174.700 -0.177 0.000 1.075 124 T CA -0.844 61.328 62.100 0.120 0.000 1.005 124 T CB 1.731 70.602 68.868 0.005 0.000 1.136 124 T HN -0.012 nan 8.240 nan 0.000 0.498 125 I N 0.690 121.145 120.570 -0.192 0.000 2.493 125 I HA -0.113 4.083 4.170 0.044 0.000 0.254 125 I C 2.629 178.286 176.117 -0.767 0.000 1.160 125 I CA 1.144 62.039 61.300 -0.675 0.000 1.445 125 I CB -0.093 37.666 38.000 -0.401 0.000 1.086 125 I HN 0.822 nan 8.210 nan 0.000 0.433 126 Q N 0.664 120.156 119.800 -0.514 0.000 2.224 126 Q HA -0.240 4.127 4.340 0.044 0.000 0.203 126 Q C 1.723 177.561 176.000 -0.269 0.000 0.970 126 Q CA 1.294 56.885 55.803 -0.354 0.000 0.865 126 Q CB 0.009 28.666 28.738 -0.134 0.000 0.922 126 Q HN 0.593 nan 8.270 nan 0.000 0.445 127 E N 0.217 120.259 120.200 -0.264 0.000 2.401 127 E HA -0.132 4.244 4.350 0.044 0.000 0.199 127 E C 1.816 178.250 176.600 -0.276 0.000 1.023 127 E CA 0.273 56.585 56.400 -0.147 0.000 0.859 127 E CB -0.007 29.675 29.700 -0.031 0.000 0.780 127 E HN 0.413 nan 8.360 nan 0.000 0.523 128 L N 0.837 121.732 121.223 -0.547 0.000 2.353 128 L HA -0.180 4.186 4.340 0.044 0.000 0.220 128 L C 1.632 178.188 176.870 -0.523 0.000 1.133 128 L CA 0.520 54.861 54.840 -0.830 0.000 0.798 128 L CB -0.301 41.351 42.059 -0.677 0.000 0.922 128 L HN 0.044 nan 8.230 nan 0.000 0.445 129 D N 0.419 120.666 120.400 -0.255 0.000 2.182 129 D HA -0.173 4.493 4.640 0.044 0.000 0.201 129 D C 2.252 178.499 176.300 -0.088 0.000 0.986 129 D CA 0.941 54.870 54.000 -0.117 0.000 0.847 129 D CB -0.082 40.659 40.800 -0.099 0.000 0.942 129 D HN 0.245 nan 8.370 nan 0.000 0.467 130 R N -0.333 120.107 120.500 -0.100 0.000 2.159 130 R HA -0.106 4.260 4.340 0.044 0.000 0.237 130 R C 2.379 178.768 176.300 0.148 0.000 1.131 130 R CA 0.632 56.714 56.100 -0.031 0.000 0.982 130 R CB -0.365 29.877 30.300 -0.097 0.000 0.868 130 R HN 0.359 nan 8.270 nan 0.000 0.453 131 F N 0.314 120.298 119.950 0.057 0.000 2.161 131 F HA -0.198 4.354 4.527 0.042 0.000 0.300 131 F C 2.559 178.374 175.800 0.025 0.000 1.089 131 F CA 0.202 58.231 58.000 0.050 0.000 1.282 131 F CB -0.243 38.787 39.000 0.049 0.000 1.010 131 F HN 0.147 nan 8.300 nan 0.000 0.485 132 A N -0.004 122.942 122.820 0.210 0.000 2.125 132 A HA -0.156 4.190 4.320 0.044 0.000 0.219 132 A C 1.271 178.894 177.584 0.066 0.000 1.156 132 A CA 1.224 53.328 52.037 0.112 0.000 0.671 132 A CB -0.563 18.443 19.000 0.011 0.000 0.794 132 A HN 0.374 nan 8.150 nan 0.000 0.459 133 N N -0.098 118.633 118.700 0.052 0.000 2.321 133 N HA 0.089 4.856 4.740 0.044 0.000 0.242 133 N C -0.329 175.223 175.510 0.071 0.000 1.141 133 N CA 0.127 53.214 53.050 0.062 0.000 0.864 133 N CB 0.613 39.104 38.487 0.007 0.000 1.100 133 N HN 0.718 nan 8.380 nan 0.000 0.510 134 Q N 0.486 120.337 119.800 0.084 0.000 2.074 134 Q HA 0.286 4.652 4.340 0.044 0.000 0.265 134 Q C 0.103 176.131 176.000 0.047 0.000 0.855 134 Q CA -0.136 55.703 55.803 0.061 0.000 1.083 134 Q CB 0.611 29.385 28.738 0.059 0.000 1.260 134 Q HN 0.319 nan 8.270 nan 0.000 0.427 135 I N -2.333 118.273 120.570 0.060 0.000 2.797 135 I HA 0.417 4.613 4.170 0.044 0.000 0.310 135 I C -0.000 176.139 176.117 0.037 0.000 0.990 135 I CA -1.603 59.724 61.300 0.045 0.000 1.228 135 I CB 0.676 38.715 38.000 0.065 0.000 1.406 135 I HN -0.082 nan 8.210 nan 0.000 0.534 136 L N 3.189 124.433 121.223 0.034 0.000 2.500 136 L HA 0.171 4.537 4.340 0.044 0.000 0.272 136 L C 0.989 177.858 176.870 -0.001 0.000 1.149 136 L CA 0.901 55.767 54.840 0.043 0.000 0.897 136 L CB 0.748 42.840 42.059 0.056 0.000 1.178 136 L HN 0.755 nan 8.230 nan 0.000 0.473 137 S N 3.874 119.535 115.700 -0.065 0.000 2.470 137 S HA 0.096 4.593 4.470 0.044 0.000 0.225 137 S C -0.142 174.161 174.600 -0.495 0.000 1.006 137 S CA 0.644 58.654 58.200 -0.316 0.000 0.934 137 S CB -0.179 62.679 63.200 -0.572 0.000 0.778 137 S HN 0.614 nan 8.310 nan 0.000 0.517 138 Y N 1.722 122.029 120.300 0.013 0.000 2.854 138 Y HA 0.531 5.107 4.550 0.043 0.000 0.330 138 Y C 0.925 176.831 175.900 0.010 0.000 1.037 138 Y CA -0.951 57.154 58.100 0.009 0.000 1.263 138 Y CB 0.319 38.785 38.460 0.011 0.000 1.120 138 Y HN 0.084 nan 8.280 nan 0.000 0.532 139 G N 0.437 109.279 108.800 0.070 0.000 2.580 139 G HA2 0.369 4.355 3.960 0.044 0.000 0.278 139 G HA3 0.369 4.355 3.960 0.044 0.000 0.278 139 G C 0.914 175.839 174.900 0.041 0.000 1.212 139 G CA -0.131 44.990 45.100 0.037 0.000 0.939 139 G HN 0.672 nan 8.290 nan 0.000 0.513 140 A N -0.431 122.413 122.820 0.040 0.000 2.019 140 A HA -0.052 4.295 4.320 0.044 0.000 0.219 140 A C 2.077 179.659 177.584 -0.004 0.000 1.164 140 A CA 1.924 54.012 52.037 0.086 0.000 0.644 140 A CB -0.315 18.793 19.000 0.181 0.000 0.805 140 A HN 0.733 nan 8.150 nan 0.000 0.449 141 E N 0.625 120.699 120.200 -0.210 0.000 2.418 141 E HA -0.078 4.298 4.350 0.044 0.000 0.197 141 E C 1.361 177.918 176.600 -0.071 0.000 1.026 141 E CA 0.613 56.696 56.400 -0.527 0.000 0.862 141 E CB -0.405 29.053 29.700 -0.403 0.000 0.799 141 E HN 0.650 nan 8.360 nan 0.000 0.518 142 L N 1.023 122.278 121.223 0.053 0.000 2.591 142 L HA 0.108 4.474 4.340 0.044 0.000 0.228 142 L C 0.177 177.157 176.870 0.184 0.000 1.133 142 L CA 0.045 55.002 54.840 0.196 0.000 0.880 142 L CB -0.120 42.033 42.059 0.157 0.000 1.033 142 L HN -0.110 nan 8.230 nan 0.000 0.450 143 D N 0.257 120.688 120.400 0.052 0.000 2.256 143 D HA 0.206 4.872 4.640 0.044 0.000 0.250 143 D C 1.020 176.974 176.300 -0.576 0.000 1.093 143 D CA 0.151 54.058 54.000 -0.154 0.000 0.882 143 D CB 2.017 42.800 40.800 -0.029 0.000 1.185 143 D HN -0.048 nan 8.370 nan 0.000 0.437 144 A N 2.593 124.849 122.820 -0.940 0.000 1.986 144 A HA -0.219 4.127 4.320 0.044 0.000 0.220 144 A C 1.309 178.580 177.584 -0.522 0.000 1.171 144 A CA 1.666 52.931 52.037 -1.287 0.000 0.640 144 A CB -0.254 18.357 19.000 -0.649 0.000 0.811 144 A HN 0.611 nan 8.150 nan 0.000 0.451 145 D N -1.816 118.442 120.400 -0.237 0.000 2.328 145 D HA 0.040 4.706 4.640 0.044 0.000 0.221 145 D C 0.471 176.797 176.300 0.042 0.000 1.072 145 D CA -0.282 53.677 54.000 -0.069 0.000 0.850 145 D CB -1.075 39.700 40.800 -0.041 0.000 0.922 145 D HN 0.621 nan 8.370 nan 0.000 0.516 146 H N 0.918 119.984 119.070 -0.007 0.000 2.848 146 H HA 0.133 4.713 4.556 0.040 0.000 0.341 146 H C -1.460 173.915 175.328 0.079 0.000 1.060 146 H CA -1.011 55.093 56.048 0.092 0.000 1.444 146 H CB 1.309 31.152 29.762 0.135 0.000 1.446 146 H HN -0.253 nan 8.280 nan 0.000 0.583 147 P HA -0.117 nan 4.420 nan 0.000 0.218 147 P C 0.846 177.978 177.300 -0.280 0.000 1.146 147 P CA 1.879 64.909 63.100 -0.117 0.000 0.813 147 P CB 0.275 31.929 31.700 -0.077 0.000 0.778 148 G N -2.577 106.160 108.800 -0.104 0.000 3.233 148 G HA2 -0.073 3.913 3.960 0.044 0.000 0.234 148 G HA3 -0.073 3.913 3.960 0.044 0.000 0.234 148 G C 0.907 175.801 174.900 -0.011 0.000 1.137 148 G CA -0.319 44.470 45.100 -0.517 0.000 0.763 148 G HN 0.097 nan 8.290 nan 0.000 0.549 149 F N 2.260 122.224 119.950 0.023 0.000 2.120 149 F HA -0.080 4.478 4.527 0.051 0.000 0.300 149 F C 2.098 177.910 175.800 0.020 0.000 1.095 149 F CA 1.486 59.514 58.000 0.048 0.000 1.249 149 F CB 0.239 39.276 39.000 0.063 0.000 0.995 149 F HN 0.093 nan 8.300 nan 0.000 0.480 150 K N -0.343 119.983 120.400 -0.123 0.000 2.476 150 K HA 0.010 4.356 4.320 0.044 0.000 0.196 150 K C -0.227 176.299 176.600 -0.122 0.000 1.025 150 K CA 0.218 56.374 56.287 -0.217 0.000 1.138 150 K CB -0.199 32.266 32.500 -0.059 0.000 0.860 150 K HN 0.111 nan 8.250 nan 0.000 0.515 151 D N 1.712 122.071 120.400 -0.069 0.000 2.454 151 D HA 0.092 4.758 4.640 0.044 0.000 0.225 151 D C -1.647 174.701 176.300 0.079 0.000 1.081 151 D CA -2.531 51.499 54.000 0.051 0.000 0.864 151 D CB 1.556 42.452 40.800 0.160 0.000 1.040 151 D HN -0.092 nan 8.370 nan 0.000 0.517 152 P HA -0.102 nan 4.420 nan 0.000 0.221 152 P C 1.472 178.800 177.300 0.047 0.000 1.150 152 P CA 0.275 63.382 63.100 0.010 0.000 0.800 152 P CB 0.676 32.367 31.700 -0.015 0.000 0.787 153 V N -0.641 119.326 119.914 0.088 0.000 2.358 153 V HA -0.236 3.911 4.120 0.044 0.000 0.246 153 V C 2.627 178.805 176.094 0.139 0.000 1.047 153 V CA 1.659 64.015 62.300 0.094 0.000 1.035 153 V CB -1.559 30.328 31.823 0.106 0.000 0.658 153 V HN -0.006 nan 8.190 nan 0.000 0.452 154 Y N 1.318 121.683 120.300 0.108 0.000 2.242 154 Y HA -0.211 4.350 4.550 0.018 0.000 0.291 154 Y C 2.669 178.625 175.900 0.094 0.000 1.137 154 Y CA 1.997 60.194 58.100 0.162 0.000 1.181 154 Y CB -0.164 38.483 38.460 0.312 0.000 0.989 154 Y HN 0.106 nan 8.280 nan 0.000 0.527 155 R N 0.843 121.409 120.500 0.110 0.000 2.083 155 R HA -0.169 4.197 4.340 0.044 0.000 0.237 155 R C 2.325 178.572 176.300 -0.090 0.000 1.137 155 R CA 1.853 57.941 56.100 -0.019 0.000 0.951 155 R CB -1.053 29.245 30.300 -0.002 0.000 0.851 155 R HN 0.405 nan 8.270 nan 0.000 0.434 156 A N -0.011 122.773 122.820 -0.061 0.000 1.969 156 A HA -0.113 4.233 4.320 0.044 0.000 0.218 156 A C 2.144 179.655 177.584 -0.122 0.000 1.169 156 A CA 1.554 53.543 52.037 -0.080 0.000 0.635 156 A CB -0.489 18.477 19.000 -0.056 0.000 0.810 156 A HN 0.277 nan 8.150 nan 0.000 0.445 157 R N 0.001 120.421 120.500 -0.132 0.000 2.081 157 R HA -0.037 4.330 4.340 0.044 0.000 0.235 157 R C 2.121 178.338 176.300 -0.138 0.000 1.131 157 R CA 1.454 57.453 56.100 -0.168 0.000 0.960 157 R CB -0.460 29.789 30.300 -0.084 0.000 0.856 157 R HN 0.376 nan 8.270 nan 0.000 0.436 158 R N 0.537 120.919 120.500 -0.196 0.000 2.096 158 R HA -0.106 4.260 4.340 0.044 0.000 0.235 158 R C 2.126 178.393 176.300 -0.056 0.000 1.127 158 R CA 1.615 57.634 56.100 -0.135 0.000 0.968 158 R CB -0.504 29.585 30.300 -0.352 0.000 0.861 158 R HN 0.319 nan 8.270 nan 0.000 0.440 159 K N 1.005 121.343 120.400 -0.104 0.000 2.097 159 K HA -0.170 4.177 4.320 0.044 0.000 0.205 159 K C 2.103 178.654 176.600 -0.081 0.000 1.050 159 K CA 1.337 57.572 56.287 -0.086 0.000 0.938 159 K CB 0.039 32.482 32.500 -0.095 0.000 0.718 159 K HN 0.124 nan 8.250 nan 0.000 0.442 160 Q N -0.327 119.387 119.800 -0.142 0.000 2.084 160 Q HA -0.160 4.206 4.340 0.044 0.000 0.202 160 Q C 1.762 177.656 176.000 -0.177 0.000 0.978 160 Q CA 1.669 57.349 55.803 -0.205 0.000 0.844 160 Q CB -0.126 28.401 28.738 -0.352 0.000 0.898 160 Q HN 0.373 nan 8.270 nan 0.000 0.426 161 F N 0.156 120.095 119.950 -0.019 0.000 2.171 161 F HA -0.144 4.411 4.527 0.047 0.000 0.300 161 F C 2.428 178.265 175.800 0.062 0.000 1.090 161 F CA 0.701 58.724 58.000 0.038 0.000 1.293 161 F CB -0.242 38.826 39.000 0.113 0.000 1.013 161 F HN 0.213 nan 8.300 nan 0.000 0.486 162 A N -0.016 122.925 122.820 0.203 0.000 1.933 162 A HA -0.195 4.151 4.320 0.044 0.000 0.218 162 A C 1.856 179.526 177.584 0.143 0.000 1.175 162 A CA 2.028 54.153 52.037 0.148 0.000 0.628 162 A CB -0.704 18.328 19.000 0.054 0.000 0.814 162 A HN 0.251 nan 8.150 nan 0.000 0.444 163 D N 0.009 120.456 120.400 0.078 0.000 2.144 163 D HA -0.099 4.567 4.640 0.044 0.000 0.200 163 D C 1.810 178.202 176.300 0.153 0.000 0.978 163 D CA 1.018 55.069 54.000 0.086 0.000 0.833 163 D CB -0.349 40.453 40.800 0.004 0.000 0.961 163 D HN 0.522 nan 8.370 nan 0.000 0.470 164 I N 1.192 121.839 120.570 0.127 0.000 2.208 164 I HA -0.280 3.916 4.170 0.044 0.000 0.245 164 I C 2.438 178.679 176.117 0.208 0.000 1.097 164 I CA 1.206 62.597 61.300 0.153 0.000 1.363 164 I CB -0.147 37.940 38.000 0.145 0.000 1.051 164 I HN -0.066 nan 8.210 nan 0.000 0.413 165 A N -0.301 122.650 122.820 0.218 0.000 1.930 165 A HA -0.265 4.081 4.320 0.044 0.000 0.217 165 A C 2.269 180.002 177.584 0.249 0.000 1.175 165 A CA 1.269 53.438 52.037 0.219 0.000 0.627 165 A CB -1.006 18.116 19.000 0.203 0.000 0.815 165 A HN 0.493 nan 8.150 nan 0.000 0.443 166 Y N 1.431 121.803 120.300 0.119 0.000 2.151 166 Y HA -0.223 4.354 4.550 0.045 0.000 0.284 166 Y C 1.806 177.761 175.900 0.092 0.000 1.166 166 Y CA 2.257 60.412 58.100 0.092 0.000 1.163 166 Y CB -0.049 38.442 38.460 0.051 0.000 0.974 166 Y HN 0.338 nan 8.280 nan 0.000 0.511 167 N N -1.149 117.669 118.700 0.196 0.000 2.398 167 N HA -0.094 4.672 4.740 0.044 0.000 0.188 167 N C -0.484 175.065 175.510 0.064 0.000 1.122 167 N CA 0.129 53.237 53.050 0.097 0.000 0.866 167 N CB -0.339 38.228 38.487 0.134 0.000 0.970 167 N HN 0.319 nan 8.380 nan 0.000 0.462 168 Y N 2.167 122.472 120.300 0.010 0.000 2.397 168 Y HA 0.171 4.747 4.550 0.044 0.000 0.335 168 Y C 0.085 175.972 175.900 -0.021 0.000 1.213 168 Y CA -0.048 58.056 58.100 0.006 0.000 1.391 168 Y CB 0.526 39.006 38.460 0.032 0.000 1.293 168 Y HN -0.193 nan 8.280 nan 0.000 0.557 169 R N 3.742 123.705 120.500 -0.895 0.000 2.686 169 R HA 0.147 4.513 4.340 0.044 0.000 0.283 169 R C -1.294 174.558 176.300 -0.747 0.000 0.978 169 R CA -1.260 54.504 56.100 -0.560 0.000 0.897 169 R CB 1.000 31.110 30.300 -0.317 0.000 1.192 169 R HN 0.912 nan 8.270 nan 0.000 0.457 170 H N 0.089 118.947 119.070 -0.354 0.000 3.016 170 H HA 0.128 4.710 4.556 0.044 0.000 0.345 170 H C 1.373 176.587 175.328 -0.189 0.000 1.066 170 H CA 2.599 58.539 56.048 -0.181 0.000 1.390 170 H CB 0.442 30.137 29.762 -0.113 0.000 1.344 170 H HN 0.883 nan 8.280 nan 0.000 0.605 171 G N 2.768 111.002 108.800 -0.945 0.000 2.299 171 G HA2 -0.290 3.696 3.960 0.044 0.000 0.237 171 G HA3 -0.290 3.696 3.960 0.044 0.000 0.237 171 G C 0.271 175.001 174.900 -0.284 0.000 1.027 171 G CA 0.330 45.094 45.100 -0.559 0.000 0.619 171 G HN 0.766 nan 8.290 nan 0.000 0.513 172 Q N 1.861 121.473 119.800 -0.313 0.000 2.368 172 Q HA 0.457 4.823 4.340 0.044 0.000 0.237 172 Q C -2.115 173.927 176.000 0.071 0.000 0.987 172 Q CA -1.286 54.418 55.803 -0.165 0.000 0.896 172 Q CB 0.814 29.370 28.738 -0.303 0.000 1.241 172 Q HN 0.340 nan 8.270 nan 0.000 0.485 173 P HA 0.107 nan 4.420 nan 0.000 0.275 173 P C -0.706 176.732 177.300 0.231 0.000 1.228 173 P CA 0.084 63.261 63.100 0.129 0.000 0.786 173 P CB 0.549 32.290 31.700 0.069 0.000 0.927 174 I N 3.877 124.543 120.570 0.159 0.000 2.452 174 I HA 0.126 4.323 4.170 0.044 0.000 0.287 174 I C -1.849 174.320 176.117 0.087 0.000 1.079 174 I CA -2.064 59.288 61.300 0.086 0.000 1.387 174 I CB -0.017 37.940 38.000 -0.071 0.000 1.404 174 I HN 0.134 nan 8.210 nan 0.000 0.522 175 P HA 0.039 nan 4.420 nan 0.000 0.264 175 P C -0.624 176.708 177.300 0.053 0.000 1.183 175 P CA 0.156 63.300 63.100 0.073 0.000 0.763 175 P CB 0.385 32.130 31.700 0.074 0.000 0.807 176 R N 1.418 121.939 120.500 0.034 0.000 2.531 176 R HA 0.511 4.877 4.340 0.044 0.000 0.273 176 R C -0.483 175.809 176.300 -0.014 0.000 1.070 176 R CA -0.731 55.385 56.100 0.026 0.000 1.112 176 R CB 0.621 30.934 30.300 0.021 0.000 1.049 176 R HN 0.226 nan 8.270 nan 0.000 0.508 177 V N 1.325 121.211 119.914 -0.046 0.000 2.735 177 V HA 0.158 4.304 4.120 0.044 0.000 0.310 177 V C -0.361 175.600 176.094 -0.221 0.000 1.061 177 V CA -0.841 61.349 62.300 -0.184 0.000 0.913 177 V CB 1.935 33.586 31.823 -0.287 0.000 1.005 177 V HN 0.732 nan 8.190 nan 0.000 0.428 178 E N 2.710 122.797 120.200 -0.189 0.000 2.105 178 E HA 0.299 4.675 4.350 0.044 0.000 0.285 178 E C -1.421 175.092 176.600 -0.145 0.000 1.055 178 E CA -0.314 56.024 56.400 -0.103 0.000 0.843 178 E CB 0.474 30.138 29.700 -0.060 0.000 1.067 178 E HN 0.565 nan 8.360 nan 0.000 0.398 179 Y N 3.461 123.771 120.300 0.016 0.000 2.304 179 Y HA 0.146 4.721 4.550 0.042 0.000 0.327 179 Y C 0.872 176.791 175.900 0.032 0.000 1.209 179 Y CA -0.307 57.822 58.100 0.047 0.000 1.299 179 Y CB 0.865 39.333 38.460 0.013 0.000 1.249 179 Y HN 0.485 nan 8.280 nan 0.000 0.519 180 M N 2.009 121.727 119.600 0.197 0.000 2.198 180 M HA 0.023 4.529 4.480 0.044 0.000 0.315 180 M C 1.357 177.731 176.300 0.125 0.000 1.134 180 M CA -0.031 55.345 55.300 0.126 0.000 1.171 180 M CB 0.564 33.229 32.600 0.109 0.000 1.413 180 M HN 0.677 nan 8.290 nan 0.000 0.467 181 E N 0.585 120.835 120.200 0.084 0.000 2.110 181 E HA -0.209 4.167 4.350 0.044 0.000 0.193 181 E C 1.537 178.185 176.600 0.080 0.000 0.988 181 E CA 1.267 57.710 56.400 0.072 0.000 0.804 181 E CB -0.249 29.482 29.700 0.052 0.000 0.745 181 E HN 0.633 nan 8.360 nan 0.000 0.458 182 E N 0.900 121.149 120.200 0.082 0.000 2.106 182 E HA -0.184 4.193 4.350 0.044 0.000 0.192 182 E C 1.728 178.387 176.600 0.100 0.000 0.984 182 E CA 0.805 57.250 56.400 0.075 0.000 0.806 182 E CB 0.153 29.890 29.700 0.060 0.000 0.750 182 E HN 0.364 nan 8.360 nan 0.000 0.458 183 E N 0.223 120.511 120.200 0.147 0.000 2.072 183 E HA -0.156 4.220 4.350 0.044 0.000 0.191 183 E C 2.099 178.785 176.600 0.142 0.000 0.985 183 E CA 0.999 57.513 56.400 0.189 0.000 0.801 183 E CB 0.060 29.951 29.700 0.318 0.000 0.750 183 E HN 0.099 nan 8.360 nan 0.000 0.452 184 K N 0.900 121.368 120.400 0.114 0.000 2.148 184 K HA -0.103 4.243 4.320 0.044 0.000 0.204 184 K C 2.074 178.766 176.600 0.152 0.000 1.050 184 K CA 0.766 57.109 56.287 0.093 0.000 0.942 184 K CB 0.042 32.576 32.500 0.056 0.000 0.724 184 K HN -0.073 nan 8.250 nan 0.000 0.446 185 K N 0.518 120.987 120.400 0.114 0.000 2.057 185 K HA -0.119 4.227 4.320 0.044 0.000 0.207 185 K C 1.801 178.459 176.600 0.097 0.000 1.049 185 K CA 1.608 57.951 56.287 0.094 0.000 0.931 185 K CB 0.026 32.564 32.500 0.063 0.000 0.714 185 K HN 0.033 nan 8.250 nan 0.000 0.440 186 T N 0.903 115.523 114.554 0.110 0.000 2.708 186 T HA -0.191 4.186 4.350 0.044 0.000 0.266 186 T C 1.211 175.991 174.700 0.133 0.000 1.037 186 T CA 1.326 63.487 62.100 0.103 0.000 1.146 186 T CB -0.366 68.570 68.868 0.114 0.000 0.865 186 T HN 0.499 nan 8.240 nan 0.000 0.435 187 W N 2.040 123.333 121.300 -0.011 0.000 2.335 187 W HA -0.138 4.547 4.660 0.041 0.000 0.311 187 W C 2.235 178.768 176.519 0.025 0.000 1.213 187 W CA 1.381 58.711 57.345 -0.025 0.000 1.274 187 W CB -0.895 28.492 29.460 -0.121 0.000 1.148 187 W HN 0.341 nan 8.180 nan 0.000 0.498 188 G N 0.310 109.178 108.800 0.113 0.000 2.408 188 G HA2 -0.245 3.741 3.960 0.044 0.000 0.217 188 G HA3 -0.245 3.741 3.960 0.044 0.000 0.217 188 G C 1.459 176.341 174.900 -0.030 0.000 1.150 188 G CA 1.639 46.747 45.100 0.013 0.000 0.776 188 G HN 0.308 nan 8.290 nan 0.000 0.542 189 T N 0.871 115.408 114.554 -0.028 0.000 2.708 189 T HA -0.112 4.264 4.350 0.044 0.000 0.266 189 T C 2.552 177.182 174.700 -0.116 0.000 1.037 189 T CA 1.282 63.346 62.100 -0.061 0.000 1.146 189 T CB -0.243 68.599 68.868 -0.042 0.000 0.865 189 T HN 0.072 nan 8.240 nan 0.000 0.435 190 V N 0.891 120.726 119.914 -0.132 0.000 2.358 190 V HA -0.090 4.057 4.120 0.044 0.000 0.246 190 V C 1.955 177.914 176.094 -0.225 0.000 1.047 190 V CA 1.489 63.688 62.300 -0.168 0.000 1.035 190 V CB -0.708 31.027 31.823 -0.148 0.000 0.658 190 V HN 0.430 nan 8.190 nan 0.000 0.452 191 F N 0.960 120.614 119.950 -0.493 0.000 2.113 191 F HA -0.143 4.411 4.527 0.045 0.000 0.297 191 F C 2.417 178.064 175.800 -0.256 0.000 1.103 191 F CA 1.879 59.594 58.000 -0.476 0.000 1.248 191 F CB -0.130 38.448 39.000 -0.703 0.000 0.999 191 F HN -0.052 nan 8.300 nan 0.000 0.475 192 K N -0.539 119.843 120.400 -0.029 0.000 2.103 192 K HA -0.106 4.241 4.320 0.044 0.000 0.204 192 K C 2.149 178.625 176.600 -0.207 0.000 1.052 192 K CA 1.651 57.886 56.287 -0.088 0.000 0.945 192 K CB -0.373 32.125 32.500 -0.003 0.000 0.722 192 K HN 0.463 nan 8.250 nan 0.000 0.443 193 T N -0.243 114.168 114.554 -0.238 0.000 2.812 193 T HA -0.061 4.315 4.350 0.044 0.000 0.264 193 T C 2.009 176.567 174.700 -0.235 0.000 1.042 193 T CA 0.713 62.619 62.100 -0.324 0.000 1.140 193 T CB -0.338 68.212 68.868 -0.529 0.000 0.870 193 T HN 0.048 nan 8.240 nan 0.000 0.445 194 L N 0.676 121.731 121.223 -0.281 0.000 2.093 194 L HA 0.056 4.422 4.340 0.044 0.000 0.208 194 L C 3.050 179.362 176.870 -0.931 0.000 1.085 194 L CA 1.426 56.001 54.840 -0.441 0.000 0.755 194 L CB -0.492 41.307 42.059 -0.433 0.000 0.904 194 L HN 0.281 nan 8.230 nan 0.000 0.435 195 K N 0.225 120.143 120.400 -0.804 0.000 2.211 195 K HA -0.189 4.158 4.320 0.044 0.000 0.204 195 K C 2.210 178.472 176.600 -0.563 0.000 1.047 195 K CA 1.515 57.318 56.287 -0.805 0.000 0.935 195 K CB -0.011 32.103 32.500 -0.643 0.000 0.728 195 K HN 0.369 nan 8.250 nan 0.000 0.452 196 S N 0.137 115.599 115.700 -0.398 0.000 2.500 196 S HA -0.083 4.413 4.470 0.044 0.000 0.239 196 S C 1.630 176.065 174.600 -0.275 0.000 0.989 196 S CA 0.732 58.787 58.200 -0.242 0.000 0.951 196 S CB -0.189 62.941 63.200 -0.117 0.000 0.759 196 S HN 0.337 nan 8.310 nan 0.000 0.523 197 L N -1.329 119.614 121.223 -0.466 0.000 2.590 197 L HA 0.292 4.659 4.340 0.044 0.000 0.227 197 L C 1.801 178.504 176.870 -0.278 0.000 1.099 197 L CA 0.085 54.644 54.840 -0.468 0.000 0.872 197 L CB -0.269 41.343 42.059 -0.745 0.000 1.088 197 L HN 0.172 nan 8.230 nan 0.000 0.479 198 Y N 0.836 120.966 120.300 -0.283 0.000 2.242 198 Y HA -0.205 4.370 4.550 0.043 0.000 0.291 198 Y C 2.619 178.419 175.900 -0.166 0.000 1.137 198 Y CA 0.824 58.740 58.100 -0.308 0.000 1.181 198 Y CB -0.466 37.739 38.460 -0.424 0.000 0.989 198 Y HN 0.112 nan 8.280 nan 0.000 0.527 199 K N 0.112 120.534 120.400 0.036 0.000 2.103 199 K HA -0.173 4.173 4.320 0.044 0.000 0.207 199 K C 1.710 178.327 176.600 0.030 0.000 1.048 199 K CA 2.013 58.318 56.287 0.030 0.000 0.930 199 K CB -0.119 32.389 32.500 0.013 0.000 0.716 199 K HN 0.471 nan 8.250 nan 0.000 0.444 200 T N -3.120 111.465 114.554 0.051 0.000 3.044 200 T HA 0.035 4.411 4.350 0.044 0.000 0.255 200 T C 1.280 175.948 174.700 -0.052 0.000 1.073 200 T CA 0.582 62.694 62.100 0.020 0.000 1.125 200 T CB -0.133 68.770 68.868 0.059 0.000 0.908 200 T HN 0.296 nan 8.240 nan 0.000 0.480 201 H N 1.281 120.281 119.070 -0.116 0.000 2.681 201 H HA 0.702 5.285 4.556 0.045 0.000 0.268 201 H C 1.120 176.358 175.328 -0.149 0.000 0.967 201 H CA -0.007 55.954 56.048 -0.146 0.000 1.233 201 H CB 0.139 29.784 29.762 -0.194 0.000 1.445 201 H HN 0.539 nan 8.280 nan 0.000 0.494 202 A N 0.945 123.751 122.820 -0.025 0.000 2.302 202 A HA 0.409 4.755 4.320 0.044 0.000 0.285 202 A C 0.632 178.184 177.584 -0.054 0.000 1.105 202 A CA -0.340 51.609 52.037 -0.147 0.000 0.816 202 A CB -0.035 18.719 19.000 -0.410 0.000 1.067 202 A HN 0.584 nan 8.150 nan 0.000 0.489 203 C N 0.913 120.200 119.300 -0.021 0.000 2.745 203 C HA 0.266 4.752 4.460 0.044 0.000 0.387 203 C C 1.522 176.573 174.990 0.100 0.000 1.312 203 C CA 0.001 59.049 59.018 0.050 0.000 2.204 203 C CB -0.905 26.884 27.740 0.080 0.000 2.686 203 C HN 0.951 nan 8.230 nan 0.000 0.705 204 Y N 1.686 121.989 120.300 0.005 0.000 2.151 204 Y HA -0.146 4.431 4.550 0.045 0.000 0.284 204 Y C 2.235 178.184 175.900 0.083 0.000 1.166 204 Y CA 2.639 60.756 58.100 0.029 0.000 1.163 204 Y CB -0.453 37.995 38.460 -0.020 0.000 0.974 204 Y HN 0.827 nan 8.280 nan 0.000 0.511 205 E N -0.770 119.422 120.200 -0.014 0.000 2.118 205 E HA -0.236 4.140 4.350 0.044 0.000 0.195 205 E C 1.918 178.470 176.600 -0.080 0.000 0.992 205 E CA 1.659 58.019 56.400 -0.066 0.000 0.804 205 E CB -0.699 29.079 29.700 0.130 0.000 0.741 205 E HN 0.731 nan 8.360 nan 0.000 0.458 206 Y N 1.376 121.585 120.300 -0.152 0.000 2.109 206 Y HA -0.211 4.365 4.550 0.043 0.000 0.285 206 Y C 1.860 177.655 175.900 -0.176 0.000 1.131 206 Y CA 1.607 59.586 58.100 -0.201 0.000 1.121 206 Y CB -0.026 38.265 38.460 -0.281 0.000 0.987 206 Y HN 0.020 nan 8.280 nan 0.000 0.495 207 N N -0.729 118.002 118.700 0.052 0.000 2.289 207 N HA -0.214 4.553 4.740 0.044 0.000 0.184 207 N C 1.674 177.132 175.510 -0.085 0.000 1.016 207 N CA 1.562 54.617 53.050 0.008 0.000 0.872 207 N CB -0.600 37.901 38.487 0.025 0.000 0.973 207 N HN 0.567 nan 8.380 nan 0.000 0.433 208 H N 0.441 119.308 119.070 -0.339 0.000 2.353 208 H HA 0.006 4.588 4.556 0.044 0.000 0.300 208 H C 1.892 177.120 175.328 -0.167 0.000 1.090 208 H CA 1.357 57.191 56.048 -0.357 0.000 1.327 208 H CB -0.138 29.226 29.762 -0.663 0.000 1.383 208 H HN 0.067 nan 8.280 nan 0.000 0.508 209 I N -0.576 119.862 120.570 -0.220 0.000 2.852 209 I HA -0.027 4.169 4.170 0.044 0.000 0.264 209 I C 1.752 177.724 176.117 -0.242 0.000 1.179 209 I CA 0.446 61.618 61.300 -0.212 0.000 1.480 209 I CB -0.536 37.405 38.000 -0.098 0.000 1.111 209 I HN 0.285 nan 8.210 nan 0.000 0.441 210 F N 2.581 122.291 119.950 -0.400 0.000 2.120 210 F HA -0.159 4.393 4.527 0.043 0.000 0.300 210 F C -0.601 175.046 175.800 -0.254 0.000 1.095 210 F CA 1.907 59.668 58.000 -0.399 0.000 1.249 210 F CB -1.425 37.381 39.000 -0.324 0.000 0.995 210 F HN 0.128 nan 8.300 nan 0.000 0.480 211 P HA -0.161 nan 4.420 nan 0.000 0.219 211 P C 1.718 178.928 177.300 -0.151 0.000 1.146 211 P CA 1.514 64.577 63.100 -0.061 0.000 0.808 211 P CB -0.072 31.616 31.700 -0.019 0.000 0.779 212 L N -1.839 119.301 121.223 -0.139 0.000 2.179 212 L HA -0.070 4.296 4.340 0.044 0.000 0.208 212 L C 2.372 179.113 176.870 -0.215 0.000 1.096 212 L CA 0.962 55.822 54.840 0.033 0.000 0.779 212 L CB -0.845 41.384 42.059 0.283 0.000 0.922 212 L HN -0.090 nan 8.230 nan 0.000 0.443 213 L N -0.618 120.228 121.223 -0.628 0.000 2.083 213 L HA -0.207 4.159 4.340 0.044 0.000 0.209 213 L C 2.446 178.932 176.870 -0.641 0.000 1.083 213 L CA 1.298 55.494 54.840 -1.072 0.000 0.752 213 L CB -0.461 40.540 42.059 -1.763 0.000 0.899 213 L HN 0.306 nan 8.230 nan 0.000 0.433 214 E N -0.049 119.868 120.200 -0.472 0.000 2.106 214 E HA -0.239 4.138 4.350 0.044 0.000 0.192 214 E C 2.138 178.651 176.600 -0.145 0.000 0.984 214 E CA 0.993 57.297 56.400 -0.159 0.000 0.806 214 E CB 0.067 29.732 29.700 -0.058 0.000 0.750 214 E HN 0.331 nan 8.360 nan 0.000 0.458 215 K N -0.074 120.169 120.400 -0.263 0.000 2.044 215 K HA -0.093 4.253 4.320 0.044 0.000 0.204 215 K C 1.150 177.456 176.600 -0.490 0.000 1.049 215 K CA 1.132 57.151 56.287 -0.447 0.000 0.945 215 K CB 0.149 32.209 32.500 -0.733 0.000 0.724 215 K HN 0.134 nan 8.250 nan 0.000 0.440 216 Y N -1.805 118.449 120.300 -0.076 0.000 2.444 216 Y HA 0.149 4.725 4.550 0.043 0.000 0.249 216 Y C 1.399 177.268 175.900 -0.051 0.000 1.134 216 Y CA -0.501 57.594 58.100 -0.008 0.000 1.261 216 Y CB 0.737 39.281 38.460 0.140 0.000 1.143 216 Y HN 0.077 nan 8.280 nan 0.000 0.523 217 C N -0.332 118.945 119.300 -0.039 0.000 3.336 217 C HA 0.499 4.986 4.460 0.044 0.000 0.291 217 C C 1.724 176.780 174.990 0.109 0.000 1.363 217 C CA 0.314 59.351 59.018 0.031 0.000 1.737 217 C CB -0.428 27.295 27.740 -0.028 0.000 2.274 217 C HN 0.786 nan 8.230 nan 0.000 0.663 218 G N 1.119 109.951 108.800 0.054 0.000 2.176 218 G HA2 -0.264 3.722 3.960 0.044 0.000 0.252 218 G HA3 -0.264 3.722 3.960 0.044 0.000 0.252 218 G C -0.194 174.741 174.900 0.057 0.000 1.024 218 G CA -0.342 44.767 45.100 0.016 0.000 0.755 218 G HN 0.414 nan 8.290 nan 0.000 0.507 219 F N 1.285 121.168 119.950 -0.112 0.000 2.468 219 F HA 0.573 5.130 4.527 0.049 0.000 0.356 219 F C 0.808 176.585 175.800 -0.038 0.000 1.167 219 F CA -0.148 57.842 58.000 -0.015 0.000 1.135 219 F CB 0.212 39.176 39.000 -0.060 0.000 1.197 219 F HN 0.433 nan 8.300 nan 0.000 0.569 220 H N 1.129 120.034 119.070 -0.276 0.000 3.037 220 H HA 0.208 4.790 4.556 0.042 0.000 0.355 220 H C 0.765 175.723 175.328 -0.617 0.000 1.263 220 H CA -0.694 55.084 56.048 -0.452 0.000 1.129 220 H CB 1.325 31.010 29.762 -0.127 0.000 1.861 220 H HN 0.412 nan 8.280 nan 0.000 0.546 221 E N 1.427 121.248 120.200 -0.632 0.000 2.338 221 E HA -0.144 4.232 4.350 0.044 0.000 0.197 221 E C -0.118 176.583 176.600 0.169 0.000 1.007 221 E CA 1.338 57.601 56.400 -0.228 0.000 0.849 221 E CB 0.045 29.709 29.700 -0.060 0.000 0.774 221 E HN 0.690 nan 8.360 nan 0.000 0.506 222 D N 0.154 120.750 120.400 0.327 0.000 2.501 222 D HA 0.144 4.810 4.640 0.044 0.000 0.226 222 D C -0.503 175.818 176.300 0.034 0.000 1.198 222 D CA -0.569 53.535 54.000 0.172 0.000 0.830 222 D CB -0.374 40.510 40.800 0.139 0.000 1.014 222 D HN 0.037 nan 8.370 nan 0.000 0.496 223 N N 0.061 118.735 118.700 -0.043 0.000 2.455 223 N HA 0.300 5.066 4.740 0.044 0.000 0.285 223 N C -1.718 173.378 175.510 -0.690 0.000 1.080 223 N CA -0.498 52.399 53.050 -0.255 0.000 0.932 223 N CB 1.557 39.932 38.487 -0.187 0.000 1.610 223 N HN -0.050 nan 8.380 nan 0.000 0.493 224 I N 3.999 124.068 120.570 -0.835 0.000 2.337 224 I HA 0.333 4.529 4.170 0.044 0.000 0.291 224 I C -1.840 173.731 176.117 -0.910 0.000 1.046 224 I CA -1.861 58.599 61.300 -1.399 0.000 1.324 224 I CB 1.122 38.228 38.000 -1.489 0.000 1.409 224 I HN 0.414 nan 8.210 nan 0.000 0.494 225 P HA 0.022 nan 4.420 nan 0.000 0.269 225 P C -0.927 176.200 177.300 -0.288 0.000 1.209 225 P CA -0.276 62.528 63.100 -0.494 0.000 0.776 225 P CB 0.419 31.785 31.700 -0.557 0.000 0.876 226 Q N 1.616 121.355 119.800 -0.102 0.000 2.235 226 Q HA 0.211 4.577 4.340 0.044 0.000 0.250 226 Q C 1.256 177.267 176.000 0.017 0.000 0.909 226 Q CA -0.416 55.388 55.803 0.002 0.000 0.910 226 Q CB 1.115 29.874 28.738 0.035 0.000 1.223 226 Q HN 0.461 nan 8.270 nan 0.000 0.432 227 L N 1.111 122.355 121.223 0.036 0.000 2.201 227 L HA -0.209 4.157 4.340 0.044 0.000 0.212 227 L C 2.040 178.945 176.870 0.058 0.000 1.105 227 L CA 1.009 55.875 54.840 0.044 0.000 0.775 227 L CB -0.142 41.931 42.059 0.023 0.000 0.913 227 L HN 0.651 nan 8.230 nan 0.000 0.440 228 E N 0.723 120.954 120.200 0.052 0.000 2.072 228 E HA -0.219 4.158 4.350 0.044 0.000 0.191 228 E C 1.680 178.330 176.600 0.083 0.000 0.985 228 E CA 1.489 57.926 56.400 0.061 0.000 0.801 228 E CB 0.010 29.745 29.700 0.058 0.000 0.750 228 E HN 0.354 nan 8.360 nan 0.000 0.452 229 D N -0.284 120.165 120.400 0.082 0.000 2.117 229 D HA -0.121 4.545 4.640 0.044 0.000 0.197 229 D C 2.038 178.432 176.300 0.156 0.000 0.987 229 D CA 1.375 55.440 54.000 0.108 0.000 0.829 229 D CB -0.200 40.652 40.800 0.087 0.000 0.961 229 D HN 0.159 nan 8.370 nan 0.000 0.460 230 V N 0.810 120.814 119.914 0.149 0.000 2.407 230 V HA -0.205 3.941 4.120 0.044 0.000 0.248 230 V C 2.624 178.859 176.094 0.235 0.000 1.055 230 V CA 1.695 64.116 62.300 0.202 0.000 1.049 230 V CB -0.558 31.391 31.823 0.210 0.000 0.662 230 V HN 0.170 nan 8.190 nan 0.000 0.455 231 S N -0.841 114.965 115.700 0.176 0.000 2.368 231 S HA -0.229 4.267 4.470 0.044 0.000 0.225 231 S C 2.074 176.770 174.600 0.160 0.000 1.030 231 S CA 1.425 59.722 58.200 0.162 0.000 0.999 231 S CB -0.211 63.053 63.200 0.107 0.000 0.844 231 S HN 0.602 nan 8.310 nan 0.000 0.459 232 Q N -0.280 119.608 119.800 0.146 0.000 2.167 232 Q HA -0.062 4.304 4.340 0.044 0.000 0.202 232 Q C 1.827 177.908 176.000 0.135 0.000 0.970 232 Q CA 1.070 56.943 55.803 0.117 0.000 0.855 232 Q CB -0.598 28.198 28.738 0.097 0.000 0.911 232 Q HN 0.723 nan 8.270 nan 0.000 0.438 233 F N 1.201 121.180 119.950 0.047 0.000 2.102 233 F HA -0.170 4.384 4.527 0.045 0.000 0.298 233 F C 2.022 177.846 175.800 0.041 0.000 1.105 233 F CA 1.056 59.073 58.000 0.028 0.000 1.239 233 F CB -0.130 38.889 39.000 0.032 0.000 0.991 233 F HN -0.042 nan 8.300 nan 0.000 0.474 234 L N -0.054 121.345 121.223 0.293 0.000 2.083 234 L HA -0.252 4.114 4.340 0.044 0.000 0.209 234 L C 2.480 179.417 176.870 0.112 0.000 1.083 234 L CA 1.397 56.362 54.840 0.209 0.000 0.752 234 L CB -0.859 41.368 42.059 0.280 0.000 0.899 234 L HN 0.258 nan 8.230 nan 0.000 0.433 235 Q N -0.442 119.414 119.800 0.094 0.000 2.096 235 Q HA -0.219 4.147 4.340 0.044 0.000 0.204 235 Q C 2.257 178.251 176.000 -0.010 0.000 0.982 235 Q CA 2.289 58.123 55.803 0.053 0.000 0.850 235 Q CB -0.306 28.461 28.738 0.048 0.000 0.901 235 Q HN 0.659 nan 8.270 nan 0.000 0.422 236 T N -2.418 112.087 114.554 -0.082 0.000 2.915 236 T HA -0.108 4.268 4.350 0.044 0.000 0.269 236 T C 2.042 176.648 174.700 -0.156 0.000 1.071 236 T CA 1.099 63.114 62.100 -0.141 0.000 1.132 236 T CB -0.481 68.249 68.868 -0.232 0.000 0.878 236 T HN 0.270 nan 8.240 nan 0.000 0.479 237 C N 1.873 121.070 119.300 -0.170 0.000 2.522 237 C HA 0.213 4.699 4.460 0.044 0.000 0.280 237 C C 2.670 177.665 174.990 0.007 0.000 1.303 237 C CA 1.005 59.954 59.018 -0.116 0.000 1.709 237 C CB -0.577 27.101 27.740 -0.102 0.000 2.071 237 C HN 0.844 nan 8.230 nan 0.000 0.492 238 T N -4.520 110.079 114.554 0.076 0.000 3.253 238 T HA 0.414 4.790 4.350 0.044 0.000 0.299 238 T C 1.126 175.903 174.700 0.129 0.000 0.927 238 T CA 1.083 63.266 62.100 0.139 0.000 0.926 238 T CB 0.149 69.177 68.868 0.266 0.000 1.183 238 T HN 0.837 nan 8.240 nan 0.000 0.557 239 G N 1.212 110.063 108.800 0.085 0.000 2.253 239 G HA2 -0.242 3.744 3.960 0.044 0.000 0.251 239 G HA3 -0.242 3.744 3.960 0.044 0.000 0.251 239 G C -0.071 174.843 174.900 0.023 0.000 0.998 239 G CA -0.216 44.908 45.100 0.040 0.000 0.621 239 G HN 0.558 nan 8.290 nan 0.000 0.524 240 F N 2.484 122.447 119.950 0.022 0.000 2.553 240 F HA 0.523 5.075 4.527 0.043 0.000 0.356 240 F C 1.438 177.239 175.800 0.003 0.000 1.142 240 F CA 0.854 58.840 58.000 -0.022 0.000 1.322 240 F CB 0.601 39.557 39.000 -0.074 0.000 1.126 240 F HN 0.484 nan 8.300 nan 0.000 0.599 241 R N 3.485 124.071 120.500 0.145 0.000 2.867 241 R HA 0.779 5.145 4.340 0.044 0.000 0.268 241 R C -2.039 174.347 176.300 0.142 0.000 1.014 241 R CA -1.046 55.133 56.100 0.132 0.000 0.946 241 R CB 1.369 31.716 30.300 0.079 0.000 1.208 241 R HN 0.574 nan 8.270 nan 0.000 0.477 242 L N 1.085 122.372 121.223 0.107 0.000 2.344 242 L HA 0.628 4.994 4.340 0.044 0.000 0.272 242 L C 0.105 176.925 176.870 -0.083 0.000 1.035 242 L CA -1.111 53.766 54.840 0.062 0.000 0.807 242 L CB 1.644 43.758 42.059 0.091 0.000 1.237 242 L HN 0.557 nan 8.230 nan 0.000 0.442 243 R N 1.930 122.311 120.500 -0.197 0.000 2.621 243 R HA 0.438 4.804 4.340 0.044 0.000 0.292 243 R C -2.597 173.541 176.300 -0.271 0.000 0.969 243 R CA -1.782 54.123 56.100 -0.326 0.000 0.887 243 R CB 2.339 32.462 30.300 -0.295 0.000 1.180 243 R HN 0.320 nan 8.270 nan 0.000 0.450 244 P HA 0.085 nan 4.420 nan 0.000 0.275 244 P C -0.919 176.397 177.300 0.026 0.000 1.227 244 P CA -0.163 62.860 63.100 -0.128 0.000 0.781 244 P CB 1.269 32.892 31.700 -0.128 0.000 0.906 245 V N 1.974 121.940 119.914 0.087 0.000 2.841 245 V HA 0.545 4.692 4.120 0.044 0.000 0.310 245 V C 0.737 176.941 176.094 0.184 0.000 1.090 245 V CA -0.266 62.134 62.300 0.167 0.000 0.930 245 V CB 1.857 33.797 31.823 0.195 0.000 1.014 245 V HN 0.638 nan 8.190 nan 0.000 0.425 246 A N 4.098 127.037 122.820 0.198 0.000 1.887 246 A HA 0.715 5.061 4.320 0.044 0.000 0.210 246 A C 1.069 178.777 177.584 0.207 0.000 1.221 246 A CA 1.083 53.249 52.037 0.215 0.000 0.635 246 A CB -0.496 18.607 19.000 0.171 0.000 0.881 246 A HN 1.328 nan 8.150 nan 0.000 0.456 247 G N -1.524 107.363 108.800 0.146 0.000 3.243 247 G HA2 0.482 4.468 3.960 0.044 0.000 0.248 247 G HA3 0.482 4.468 3.960 0.044 0.000 0.248 247 G C -1.186 173.768 174.900 0.091 0.000 1.267 247 G CA -0.468 44.698 45.100 0.109 0.000 0.906 247 G HN 0.514 nan 8.290 nan 0.000 0.592 248 L N 1.035 122.296 121.223 0.062 0.000 2.385 248 L HA 0.491 4.857 4.340 0.044 0.000 0.281 248 L C -0.039 176.836 176.870 0.007 0.000 1.106 248 L CA -0.270 54.591 54.840 0.034 0.000 0.856 248 L CB -0.152 41.931 42.059 0.040 0.000 1.186 248 L HN 0.290 nan 8.230 nan 0.000 0.453 249 L N 4.054 125.261 121.223 -0.026 0.000 2.436 249 L HA 0.329 4.696 4.340 0.044 0.000 0.265 249 L C 1.006 177.841 176.870 -0.058 0.000 1.168 249 L CA -0.275 54.522 54.840 -0.072 0.000 0.815 249 L CB 0.755 42.734 42.059 -0.133 0.000 1.109 249 L HN 0.838 nan 8.230 nan 0.000 0.462 250 S N 0.582 116.234 115.700 -0.079 0.000 2.576 250 S HA 0.034 4.530 4.470 0.044 0.000 0.272 250 S C 1.100 175.681 174.600 -0.031 0.000 1.352 250 S CA -0.345 57.827 58.200 -0.047 0.000 1.021 250 S CB 1.160 64.332 63.200 -0.047 0.000 0.887 250 S HN 0.611 nan 8.310 nan 0.000 0.542 251 S N 1.175 116.884 115.700 0.014 0.000 2.368 251 S HA -0.132 4.365 4.470 0.044 0.000 0.225 251 S C 1.942 176.572 174.600 0.051 0.000 1.030 251 S CA 1.265 59.498 58.200 0.057 0.000 0.999 251 S CB -0.554 62.689 63.200 0.071 0.000 0.844 251 S HN 0.796 nan 8.310 nan 0.000 0.459 252 R N 1.072 121.585 120.500 0.021 0.000 2.091 252 R HA -0.154 4.213 4.340 0.044 0.000 0.238 252 R C 1.321 177.575 176.300 -0.077 0.000 1.136 252 R CA 1.933 58.044 56.100 0.019 0.000 0.959 252 R CB -0.251 30.082 30.300 0.055 0.000 0.856 252 R HN 0.273 nan 8.270 nan 0.000 0.437 253 D N -0.410 119.821 120.400 -0.281 0.000 2.137 253 D HA -0.126 4.540 4.640 0.044 0.000 0.202 253 D C 1.531 177.498 176.300 -0.555 0.000 0.970 253 D CA 0.825 54.296 54.000 -0.882 0.000 0.837 253 D CB -0.365 39.584 40.800 -1.418 0.000 0.981 253 D HN 0.174 nan 8.370 nan 0.000 0.475 254 F N 1.406 121.133 119.950 -0.372 0.000 2.069 254 F HA -0.210 4.344 4.527 0.044 0.000 0.298 254 F C 1.933 177.740 175.800 0.010 0.000 1.113 254 F CA 1.067 58.963 58.000 -0.173 0.000 1.214 254 F CB -0.273 38.634 39.000 -0.156 0.000 0.978 254 F HN -0.134 nan 8.300 nan 0.000 0.474 255 L N 0.842 121.987 121.223 -0.129 0.000 2.083 255 L HA -0.070 4.296 4.340 0.044 0.000 0.209 255 L C 2.815 179.653 176.870 -0.053 0.000 1.083 255 L CA 1.921 56.679 54.840 -0.137 0.000 0.752 255 L CB -2.037 40.032 42.059 0.017 0.000 0.899 255 L HN 0.345 nan 8.230 nan 0.000 0.433 256 G N -1.155 107.679 108.800 0.056 0.000 2.432 256 G HA2 -0.202 3.785 3.960 0.044 0.000 0.219 256 G HA3 -0.202 3.785 3.960 0.044 0.000 0.219 256 G C 1.641 176.730 174.900 0.315 0.000 1.135 256 G CA 0.722 45.950 45.100 0.215 0.000 0.767 256 G HN 0.516 nan 8.290 nan 0.000 0.550 257 G N 1.072 110.064 108.800 0.320 0.000 2.442 257 G HA2 -0.169 3.817 3.960 0.044 0.000 0.219 257 G HA3 -0.169 3.817 3.960 0.044 0.000 0.219 257 G C 1.741 176.713 174.900 0.120 0.000 1.141 257 G CA 0.714 45.993 45.100 0.299 0.000 0.763 257 G HN 0.446 nan 8.290 nan 0.000 0.554 258 L N 0.689 121.910 121.223 -0.004 0.000 2.265 258 L HA -0.052 4.314 4.340 0.044 0.000 0.215 258 L C 3.284 180.074 176.870 -0.134 0.000 1.117 258 L CA 0.683 55.515 54.840 -0.014 0.000 0.782 258 L CB -0.372 41.714 42.059 0.045 0.000 0.914 258 L HN 0.300 nan 8.230 nan 0.000 0.441 259 A N -0.076 122.663 122.820 -0.135 0.000 2.019 259 A HA -0.141 4.205 4.320 0.044 0.000 0.219 259 A C 1.684 178.737 177.584 -0.885 0.000 1.164 259 A CA 1.340 53.133 52.037 -0.407 0.000 0.644 259 A CB -0.567 18.181 19.000 -0.420 0.000 0.805 259 A HN 0.398 nan 8.150 nan 0.000 0.449 260 F N -1.011 118.551 119.950 -0.647 0.000 2.660 260 F HA 0.296 4.850 4.527 0.044 0.000 0.302 260 F C 0.856 176.194 175.800 -0.771 0.000 1.103 260 F CA -0.109 57.326 58.000 -0.941 0.000 1.340 260 F CB -0.057 38.637 39.000 -0.511 0.000 1.048 260 F HN 0.083 nan 8.300 nan 0.000 0.551 261 R N 0.342 120.417 120.500 -0.709 0.000 3.333 261 R HA -0.143 4.224 4.340 0.044 0.000 0.256 261 R C -1.186 174.484 176.300 -1.050 0.000 1.010 261 R CA 0.097 55.336 56.100 -1.435 0.000 0.680 261 R CB -2.091 27.427 30.300 -1.304 0.000 1.102 261 R HN 0.058 nan 8.270 nan 0.000 0.440 262 V N 1.637 121.296 119.914 -0.426 0.000 2.448 262 V HA 0.415 4.561 4.120 0.044 0.000 0.295 262 V C -0.287 175.846 176.094 0.066 0.000 1.025 262 V CA -0.650 61.568 62.300 -0.137 0.000 0.859 262 V CB 1.561 33.297 31.823 -0.144 0.000 0.988 262 V HN 0.199 nan 8.190 nan 0.000 0.431 263 F N 4.860 124.790 119.950 -0.033 0.000 2.388 263 F HA 0.503 5.056 4.527 0.044 0.000 0.358 263 F C 0.451 176.270 175.800 0.031 0.000 1.122 263 F CA -0.598 57.399 58.000 -0.006 0.000 1.056 263 F CB 0.590 39.496 39.000 -0.158 0.000 1.155 263 F HN 0.538 nan 8.300 nan 0.000 0.461 264 H N 5.603 124.437 119.070 -0.393 0.000 2.819 264 H HA 0.201 4.782 4.556 0.043 0.000 0.303 264 H C -0.471 174.461 175.328 -0.659 0.000 1.058 264 H CA 0.023 55.888 56.048 -0.305 0.000 1.471 264 H CB 1.133 30.891 29.762 -0.006 0.000 1.480 264 H HN 0.617 nan 8.280 nan 0.000 0.517 265 C N 4.803 123.929 119.300 -0.290 0.000 2.396 265 C HA 0.266 4.752 4.460 0.044 0.000 0.321 265 C C 0.812 175.760 174.990 -0.071 0.000 1.233 265 C CA -0.530 58.370 59.018 -0.196 0.000 1.440 265 C CB 0.182 27.925 27.740 0.006 0.000 2.110 265 C HN 0.970 nan 8.230 nan 0.000 0.473 266 T N 2.503 117.009 114.554 -0.080 0.000 2.860 266 T HA 0.230 4.606 4.350 0.044 0.000 0.299 266 T C 0.410 174.968 174.700 -0.237 0.000 1.045 266 T CA 0.054 62.040 62.100 -0.190 0.000 1.071 266 T CB 1.310 69.866 68.868 -0.519 0.000 0.985 266 T HN 0.876 nan 8.240 nan 0.000 0.537 267 Q N 0.127 119.752 119.800 -0.291 0.000 2.280 267 Q HA 0.180 4.547 4.340 0.044 0.000 0.244 267 Q C -0.325 175.222 176.000 -0.755 0.000 0.847 267 Q CA -0.486 55.120 55.803 -0.327 0.000 0.945 267 Q CB 0.359 29.024 28.738 -0.123 0.000 1.115 267 Q HN 0.870 nan 8.270 nan 0.000 0.513 268 Y N -0.671 119.182 120.300 -0.746 0.000 2.299 268 Y HA 0.471 5.045 4.550 0.039 0.000 0.335 268 Y C -0.309 175.470 175.900 -0.202 0.000 1.287 268 Y CA -1.121 56.500 58.100 -0.799 0.000 1.424 268 Y CB 0.426 38.697 38.460 -0.316 0.000 1.326 268 Y HN -0.047 nan 8.280 nan 0.000 0.567 269 I N 2.384 123.086 120.570 0.220 0.000 2.693 269 I HA 0.402 4.598 4.170 0.044 0.000 0.303 269 I C -0.166 176.269 176.117 0.530 0.000 1.025 269 I CA -1.597 59.877 61.300 0.291 0.000 1.086 269 I CB 1.495 39.635 38.000 0.233 0.000 1.268 269 I HN 0.958 nan 8.210 nan 0.000 0.440 270 R N 5.184 125.929 120.500 0.408 0.000 2.811 270 R HA 0.064 4.430 4.340 0.044 0.000 0.265 270 R C -0.096 176.403 176.300 0.331 0.000 1.026 270 R CA -0.291 56.045 56.100 0.394 0.000 1.142 270 R CB 0.139 30.561 30.300 0.204 0.000 1.027 270 R HN 0.647 nan 8.270 nan 0.000 0.465 271 H N 0.500 119.580 119.070 0.018 0.000 2.928 271 H HA -0.028 4.549 4.556 0.034 0.000 0.338 271 H C 0.982 176.292 175.328 -0.031 0.000 1.047 271 H CA 1.079 56.972 56.048 -0.258 0.000 1.435 271 H CB 1.134 30.604 29.762 -0.486 0.000 1.428 271 H HN 0.885 nan 8.280 nan 0.000 0.590 272 G N 2.312 110.810 108.800 -0.503 0.000 2.650 272 G HA2 -0.213 3.774 3.960 0.044 0.000 0.214 272 G HA3 -0.213 3.774 3.960 0.044 0.000 0.214 272 G C 1.593 176.450 174.900 -0.073 0.000 1.136 272 G CA 0.495 45.484 45.100 -0.186 0.000 0.789 272 G HN 0.635 nan 8.290 nan 0.000 0.536 273 S N -0.320 115.393 115.700 0.022 0.000 2.447 273 S HA 0.083 4.579 4.470 0.044 0.000 0.233 273 S C 1.163 175.833 174.600 0.118 0.000 1.006 273 S CA 0.652 58.944 58.200 0.154 0.000 0.957 273 S CB 0.113 63.504 63.200 0.318 0.000 0.773 273 S HN 0.231 nan 8.310 nan 0.000 0.507 274 K N 1.465 121.943 120.400 0.131 0.000 3.029 274 K HA 0.266 4.613 4.320 0.044 0.000 0.169 274 K C -2.523 174.151 176.600 0.124 0.000 1.090 274 K CA -1.502 54.862 56.287 0.127 0.000 0.883 274 K CB 1.829 34.440 32.500 0.185 0.000 1.080 274 K HN 0.158 nan 8.250 nan 0.000 0.613 275 P HA -0.118 nan 4.420 nan 0.000 0.220 275 P C 0.844 178.179 177.300 0.058 0.000 1.148 275 P CA 0.954 64.088 63.100 0.057 0.000 0.803 275 P CB 0.214 31.928 31.700 0.024 0.000 0.782 276 M N -1.991 117.650 119.600 0.069 0.000 2.505 276 M HA 0.145 4.651 4.480 0.044 0.000 0.230 276 M C 0.122 176.525 176.300 0.171 0.000 1.153 276 M CA -0.248 55.095 55.300 0.072 0.000 0.997 276 M CB -0.930 31.687 32.600 0.028 0.000 1.606 276 M HN -0.065 nan 8.290 nan 0.000 0.481 277 Y N -0.461 119.861 120.300 0.036 0.000 2.406 277 Y HA 0.554 5.130 4.550 0.042 0.000 0.340 277 Y C -1.022 174.908 175.900 0.049 0.000 0.975 277 Y CA -0.997 57.129 58.100 0.043 0.000 1.056 277 Y CB 1.674 40.146 38.460 0.019 0.000 1.210 277 Y HN -0.063 nan 8.280 nan 0.000 0.448 278 T N 7.810 121.938 114.554 -0.710 0.000 2.971 278 T HA 0.399 4.775 4.350 0.044 0.000 0.304 278 T C -2.556 171.689 174.700 -0.758 0.000 1.038 278 T CA -1.730 59.961 62.100 -0.681 0.000 1.007 278 T CB 1.623 70.386 68.868 -0.175 0.000 1.055 278 T HN 0.585 nan 8.240 nan 0.000 0.451 279 P HA 0.209 nan 4.420 nan 0.000 0.253 279 P C -0.240 177.050 177.300 -0.016 0.000 1.260 279 P CA 0.178 63.149 63.100 -0.214 0.000 0.800 279 P CB 0.040 31.710 31.700 -0.051 0.000 1.162 280 E N -0.584 119.613 120.200 -0.005 0.000 2.423 280 E HA 0.432 4.808 4.350 0.044 0.000 0.280 280 E C -3.250 173.384 176.600 0.057 0.000 1.030 280 E CA -2.583 53.874 56.400 0.094 0.000 0.812 280 E CB 0.742 30.578 29.700 0.226 0.000 1.313 280 E HN -0.225 nan 8.360 nan 0.000 0.456 281 P HA 0.090 nan 4.420 nan 0.000 0.271 281 P C -1.114 176.225 177.300 0.065 0.000 1.220 281 P CA 0.344 63.450 63.100 0.009 0.000 0.768 281 P CB 0.758 32.531 31.700 0.121 0.000 0.848 282 D N 2.264 122.692 120.400 0.047 0.000 2.654 282 D HA 0.143 4.809 4.640 0.044 0.000 0.255 282 D C 1.044 177.303 176.300 -0.069 0.000 1.101 282 D CA -0.927 52.966 54.000 -0.178 0.000 1.116 282 D CB 0.737 41.574 40.800 0.061 0.000 1.348 282 D HN 0.217 nan 8.370 nan 0.000 0.609 283 I N 0.129 120.614 120.570 -0.141 0.000 2.361 283 I HA -0.221 3.976 4.170 0.044 0.000 0.251 283 I C 1.817 178.050 176.117 0.194 0.000 1.133 283 I CA 1.047 62.332 61.300 -0.025 0.000 1.413 283 I CB 0.056 37.979 38.000 -0.129 0.000 1.073 283 I HN 0.398 nan 8.210 nan 0.000 0.424 284 C N 0.117 119.574 119.300 0.262 0.000 2.429 284 C HA -0.211 4.275 4.460 0.044 0.000 0.277 284 C C 2.679 177.821 174.990 0.254 0.000 1.262 284 C CA 1.358 60.563 59.018 0.312 0.000 1.733 284 C CB -1.762 26.083 27.740 0.174 0.000 2.010 284 C HN 0.660 nan 8.230 nan 0.000 0.483 285 H N 1.598 120.753 119.070 0.141 0.000 2.321 285 H HA -0.111 4.471 4.556 0.043 0.000 0.300 285 H C 2.199 177.672 175.328 0.241 0.000 1.087 285 H CA 2.055 58.190 56.048 0.144 0.000 1.319 285 H CB -0.133 29.710 29.762 0.134 0.000 1.379 285 H HN 0.429 nan 8.280 nan 0.000 0.501 286 E N 0.520 120.891 120.200 0.285 0.000 2.051 286 E HA -0.142 4.235 4.350 0.044 0.000 0.192 286 E C 2.565 179.342 176.600 0.295 0.000 0.991 286 E CA 1.123 57.740 56.400 0.363 0.000 0.799 286 E CB -0.284 29.663 29.700 0.411 0.000 0.748 286 E HN 0.543 nan 8.360 nan 0.000 0.449 287 L N 0.154 121.554 121.223 0.294 0.000 2.131 287 L HA -0.030 4.336 4.340 0.044 0.000 0.206 287 L C 2.497 179.642 176.870 0.459 0.000 1.087 287 L CA 0.614 55.674 54.840 0.366 0.000 0.767 287 L CB -0.217 42.000 42.059 0.264 0.000 0.917 287 L HN 0.062 nan 8.230 nan 0.000 0.441 288 L N -1.245 120.198 121.223 0.367 0.000 2.375 288 L HA 0.100 4.466 4.340 0.044 0.000 0.215 288 L C 2.323 179.318 176.870 0.208 0.000 1.108 288 L CA 0.633 55.704 54.840 0.386 0.000 0.830 288 L CB -0.418 41.829 42.059 0.313 0.000 0.959 288 L HN 0.211 nan 8.230 nan 0.000 0.457 289 G N -1.649 107.144 108.800 -0.011 0.000 2.570 289 G HA2 -0.083 3.904 3.960 0.044 0.000 0.209 289 G HA3 -0.083 3.904 3.960 0.044 0.000 0.209 289 G C 1.402 176.047 174.900 -0.425 0.000 1.168 289 G CA -0.029 44.895 45.100 -0.293 0.000 0.831 289 G HN 0.200 nan 8.290 nan 0.000 0.564 290 H N -0.178 118.713 119.070 -0.299 0.000 2.370 290 H HA 0.125 4.707 4.556 0.043 0.000 0.304 290 H C 2.900 177.966 175.328 -0.438 0.000 1.055 290 H CA 0.976 56.757 56.048 -0.446 0.000 1.373 290 H CB -0.111 29.412 29.762 -0.399 0.000 1.423 290 H HN 0.086 nan 8.280 nan 0.000 0.533 291 V N 1.779 121.709 119.914 0.027 0.000 2.287 291 V HA -0.189 3.958 4.120 0.044 0.000 0.248 291 V C -0.613 175.432 176.094 -0.082 0.000 1.053 291 V CA 2.072 64.433 62.300 0.102 0.000 1.027 291 V CB -1.238 30.730 31.823 0.241 0.000 0.646 291 V HN 0.331 nan 8.190 nan 0.000 0.447 292 P HA -0.127 nan 4.420 nan 0.000 0.218 292 P C 1.808 178.889 177.300 -0.365 0.000 1.148 292 P CA 1.172 64.042 63.100 -0.384 0.000 0.822 292 P CB -0.017 31.181 31.700 -0.836 0.000 0.784 293 L N -2.547 118.351 121.223 -0.542 0.000 2.240 293 L HA -0.013 4.353 4.340 0.044 0.000 0.211 293 L C 1.847 178.363 176.870 -0.589 0.000 1.106 293 L CA 1.513 55.843 54.840 -0.850 0.000 0.793 293 L CB -1.422 39.598 42.059 -1.732 0.000 0.927 293 L HN -0.015 nan 8.230 nan 0.000 0.446 294 F N 0.281 120.042 119.950 -0.314 0.000 2.699 294 F HA -0.089 4.463 4.527 0.042 0.000 0.298 294 F C 2.643 178.409 175.800 -0.057 0.000 1.154 294 F CA 0.811 58.672 58.000 -0.232 0.000 1.457 294 F CB -0.864 37.835 39.000 -0.502 0.000 1.106 294 F HN 0.171 nan 8.300 nan 0.000 0.585 295 S N -1.694 114.069 115.700 0.104 0.000 2.562 295 S HA -0.058 4.439 4.470 0.044 0.000 0.221 295 S C 0.423 175.092 174.600 0.116 0.000 0.975 295 S CA -0.091 58.185 58.200 0.127 0.000 0.918 295 S CB -0.500 62.779 63.200 0.133 0.000 0.772 295 S HN 0.292 nan 8.310 nan 0.000 0.531 296 D N 0.888 121.359 120.400 0.119 0.000 2.232 296 D HA 0.346 5.012 4.640 0.044 0.000 0.242 296 D C 1.041 177.469 176.300 0.212 0.000 1.093 296 D CA -0.730 53.362 54.000 0.154 0.000 0.845 296 D CB 1.204 42.103 40.800 0.166 0.000 1.124 296 D HN 0.049 nan 8.370 nan 0.000 0.467 297 R N 2.145 122.751 120.500 0.176 0.000 2.080 297 R HA -0.157 4.210 4.340 0.044 0.000 0.236 297 R C 1.553 177.974 176.300 0.203 0.000 1.137 297 R CA 1.765 57.970 56.100 0.176 0.000 0.943 297 R CB -0.141 30.232 30.300 0.122 0.000 0.846 297 R HN 0.452 nan 8.270 nan 0.000 0.431 298 S N 0.097 115.929 115.700 0.221 0.000 2.368 298 S HA -0.163 4.333 4.470 0.044 0.000 0.225 298 S C 1.445 176.207 174.600 0.269 0.000 1.030 298 S CA 1.384 59.734 58.200 0.250 0.000 0.999 298 S CB -0.376 63.003 63.200 0.298 0.000 0.844 298 S HN 0.393 nan 8.310 nan 0.000 0.459 299 F N 2.360 122.355 119.950 0.075 0.000 2.146 299 F HA -0.018 4.535 4.527 0.044 0.000 0.298 299 F C 2.297 178.125 175.800 0.046 0.000 1.096 299 F CA 0.909 58.789 58.000 -0.200 0.000 1.275 299 F CB -0.646 38.044 39.000 -0.516 0.000 1.008 299 F HN 0.170 nan 8.300 nan 0.000 0.480 300 A N 0.034 123.017 122.820 0.271 0.000 1.908 300 A HA -0.258 4.088 4.320 0.044 0.000 0.218 300 A C 2.124 179.857 177.584 0.247 0.000 1.181 300 A CA 1.978 54.238 52.037 0.371 0.000 0.627 300 A CB -0.891 18.419 19.000 0.516 0.000 0.818 300 A HN 0.595 nan 8.150 nan 0.000 0.445 301 Q N -1.871 118.034 119.800 0.175 0.000 2.084 301 Q HA -0.145 4.221 4.340 0.044 0.000 0.202 301 Q C 1.926 177.984 176.000 0.098 0.000 0.978 301 Q CA 1.560 57.439 55.803 0.127 0.000 0.844 301 Q CB -0.330 28.486 28.738 0.131 0.000 0.898 301 Q HN 0.762 nan 8.270 nan 0.000 0.426 302 F N 1.566 121.468 119.950 -0.081 0.000 2.069 302 F HA -0.251 4.302 4.527 0.044 0.000 0.298 302 F C 2.412 178.112 175.800 -0.167 0.000 1.113 302 F CA 1.862 59.777 58.000 -0.141 0.000 1.214 302 F CB -0.767 38.087 39.000 -0.243 0.000 0.978 302 F HN 0.051 nan 8.300 nan 0.000 0.474 303 S N -0.249 115.053 115.700 -0.663 0.000 2.383 303 S HA -0.273 4.224 4.470 0.044 0.000 0.227 303 S C 2.109 176.612 174.600 -0.163 0.000 1.026 303 S CA 1.079 58.929 58.200 -0.583 0.000 0.981 303 S CB -1.091 61.890 63.200 -0.366 0.000 0.818 303 S HN 0.726 nan 8.310 nan 0.000 0.472 304 Q N 0.964 120.755 119.800 -0.014 0.000 2.181 304 Q HA -0.218 4.148 4.340 0.044 0.000 0.205 304 Q C 2.086 178.039 176.000 -0.078 0.000 0.980 304 Q CA 1.820 57.601 55.803 -0.037 0.000 0.862 304 Q CB -0.231 28.479 28.738 -0.046 0.000 0.905 304 Q HN 0.662 nan 8.270 nan 0.000 0.429 305 E N 0.423 120.578 120.200 -0.074 0.000 2.106 305 E HA -0.141 4.236 4.350 0.044 0.000 0.192 305 E C 1.675 178.254 176.600 -0.035 0.000 0.984 305 E CA 1.247 57.627 56.400 -0.033 0.000 0.806 305 E CB -0.162 29.556 29.700 0.029 0.000 0.750 305 E HN 0.527 nan 8.360 nan 0.000 0.458 306 I N -0.362 120.151 120.570 -0.095 0.000 2.252 306 I HA -0.144 4.053 4.170 0.044 0.000 0.245 306 I C 2.361 178.482 176.117 0.008 0.000 1.102 306 I CA 1.093 62.380 61.300 -0.022 0.000 1.385 306 I CB -0.635 37.348 38.000 -0.029 0.000 1.064 306 I HN 0.241 nan 8.210 nan 0.000 0.414 307 G N 1.315 110.101 108.800 -0.024 0.000 2.421 307 G HA2 -0.202 3.785 3.960 0.044 0.000 0.216 307 G HA3 -0.202 3.785 3.960 0.044 0.000 0.216 307 G C 1.726 176.589 174.900 -0.063 0.000 1.171 307 G CA 0.561 45.639 45.100 -0.036 0.000 0.775 307 G HN 0.250 nan 8.290 nan 0.000 0.543 308 L N 0.802 121.971 121.223 -0.090 0.000 2.046 308 L HA -0.079 4.287 4.340 0.044 0.000 0.208 308 L C 3.401 180.222 176.870 -0.081 0.000 1.077 308 L CA 1.020 55.797 54.840 -0.105 0.000 0.747 308 L CB -0.380 41.627 42.059 -0.087 0.000 0.896 308 L HN 0.303 nan 8.230 nan 0.000 0.432 309 A N -0.093 122.710 122.820 -0.029 0.000 2.024 309 A HA -0.227 4.119 4.320 0.044 0.000 0.220 309 A C 2.506 180.082 177.584 -0.013 0.000 1.164 309 A CA 2.006 54.042 52.037 -0.002 0.000 0.643 309 A CB -0.615 18.442 19.000 0.095 0.000 0.806 309 A HN 0.546 nan 8.150 nan 0.000 0.451 310 S N -0.526 115.171 115.700 -0.004 0.000 2.436 310 S HA 0.148 4.644 4.470 0.044 0.000 0.228 310 S C 0.695 175.260 174.600 -0.057 0.000 1.014 310 S CA -0.115 58.094 58.200 0.014 0.000 0.950 310 S CB -0.674 62.552 63.200 0.043 0.000 0.784 310 S HN 0.382 nan 8.310 nan 0.000 0.504 311 L N 2.521 123.640 121.223 -0.174 0.000 2.562 311 L HA 0.342 4.708 4.340 0.044 0.000 0.271 311 L C 1.583 178.153 176.870 -0.499 0.000 1.167 311 L CA 0.525 55.110 54.840 -0.425 0.000 0.917 311 L CB -0.324 41.314 42.059 -0.702 0.000 1.187 311 L HN 0.555 nan 8.230 nan 0.000 0.482 312 G N 2.497 111.156 108.800 -0.234 0.000 2.166 312 G HA2 -0.288 3.698 3.960 0.044 0.000 0.260 312 G HA3 -0.288 3.698 3.960 0.044 0.000 0.260 312 G C 0.459 175.432 174.900 0.122 0.000 0.986 312 G CA 0.163 45.356 45.100 0.154 0.000 0.683 312 G HN 0.934 nan 8.290 nan 0.000 0.527 313 A N 0.372 123.210 122.820 0.030 0.000 2.407 313 A HA 0.688 5.034 4.320 0.044 0.000 0.248 313 A C -1.357 176.298 177.584 0.119 0.000 1.082 313 A CA -0.738 51.319 52.037 0.032 0.000 0.785 313 A CB 0.414 19.445 19.000 0.052 0.000 1.020 313 A HN 0.205 nan 8.150 nan 0.000 0.489 314 P HA 0.111 nan 4.420 nan 0.000 0.272 314 P C 0.025 177.451 177.300 0.211 0.000 1.223 314 P CA -0.287 62.924 63.100 0.185 0.000 0.784 314 P CB 0.528 32.358 31.700 0.217 0.000 0.923 315 D N 1.306 121.801 120.400 0.158 0.000 2.172 315 D HA -0.227 4.440 4.640 0.044 0.000 0.196 315 D C 1.553 177.921 176.300 0.114 0.000 0.999 315 D CA 1.436 55.512 54.000 0.126 0.000 0.856 315 D CB -0.193 40.665 40.800 0.096 0.000 0.934 315 D HN 0.650 nan 8.370 nan 0.000 0.453 316 E N -0.413 119.852 120.200 0.109 0.000 2.153 316 E HA -0.212 4.164 4.350 0.044 0.000 0.194 316 E C 1.550 178.096 176.600 -0.091 0.000 0.988 316 E CA 0.877 57.274 56.400 -0.004 0.000 0.811 316 E CB -0.133 29.538 29.700 -0.049 0.000 0.746 316 E HN 0.372 nan 8.360 nan 0.000 0.466 317 Y N 0.078 120.435 120.300 0.094 0.000 2.490 317 Y HA 0.021 4.597 4.550 0.044 0.000 0.285 317 Y C 2.164 178.158 175.900 0.157 0.000 1.117 317 Y CA 0.129 58.309 58.100 0.134 0.000 1.262 317 Y CB 0.229 38.739 38.460 0.085 0.000 1.043 317 Y HN 0.109 nan 8.280 nan 0.000 0.553 318 I N 0.294 121.007 120.570 0.238 0.000 2.208 318 I HA -0.277 3.919 4.170 0.044 0.000 0.245 318 I C 2.462 178.673 176.117 0.157 0.000 1.097 318 I CA 1.565 62.974 61.300 0.181 0.000 1.363 318 I CB -0.895 37.188 38.000 0.139 0.000 1.051 318 I HN 0.335 nan 8.210 nan 0.000 0.413 319 E N 1.561 121.833 120.200 0.119 0.000 2.077 319 E HA -0.222 4.155 4.350 0.044 0.000 0.193 319 E C 2.105 178.784 176.600 0.132 0.000 0.989 319 E CA 1.234 57.697 56.400 0.104 0.000 0.800 319 E CB 0.118 29.852 29.700 0.056 0.000 0.746 319 E HN 0.467 nan 8.360 nan 0.000 0.452 320 K N 0.173 120.648 120.400 0.124 0.000 2.057 320 K HA -0.098 4.248 4.320 0.044 0.000 0.207 320 K C 2.409 179.108 176.600 0.165 0.000 1.049 320 K CA 1.120 57.496 56.287 0.149 0.000 0.931 320 K CB -0.142 32.485 32.500 0.210 0.000 0.714 320 K HN 0.158 nan 8.250 nan 0.000 0.440 321 L N 0.409 121.766 121.223 0.223 0.000 2.093 321 L HA -0.143 4.223 4.340 0.044 0.000 0.208 321 L C 2.551 179.566 176.870 0.241 0.000 1.085 321 L CA 0.878 55.844 54.840 0.211 0.000 0.755 321 L CB -0.528 41.672 42.059 0.234 0.000 0.904 321 L HN 0.208 nan 8.230 nan 0.000 0.435 322 A N -0.476 122.482 122.820 0.230 0.000 1.933 322 A HA -0.190 4.156 4.320 0.044 0.000 0.218 322 A C 2.355 180.150 177.584 0.352 0.000 1.175 322 A CA 2.304 54.501 52.037 0.267 0.000 0.628 322 A CB -0.762 18.358 19.000 0.200 0.000 0.814 322 A HN 0.372 nan 8.150 nan 0.000 0.444 323 T N 0.081 114.823 114.554 0.313 0.000 2.812 323 T HA -0.009 4.367 4.350 0.044 0.000 0.264 323 T C 1.781 176.721 174.700 0.400 0.000 1.042 323 T CA 1.288 63.614 62.100 0.376 0.000 1.140 323 T CB -0.354 68.740 68.868 0.378 0.000 0.870 323 T HN 0.421 nan 8.240 nan 0.000 0.445 324 I N 0.162 120.897 120.570 0.276 0.000 2.208 324 I HA -0.217 3.979 4.170 0.044 0.000 0.245 324 I C 2.213 178.535 176.117 0.341 0.000 1.097 324 I CA 1.538 62.980 61.300 0.237 0.000 1.363 324 I CB -0.376 37.659 38.000 0.059 0.000 1.051 324 I HN 0.243 nan 8.210 nan 0.000 0.413 325 Y N 0.779 121.219 120.300 0.234 0.000 2.165 325 Y HA -0.331 4.244 4.550 0.043 0.000 0.286 325 Y C 2.470 178.520 175.900 0.251 0.000 1.155 325 Y CA 1.820 60.069 58.100 0.248 0.000 1.164 325 Y CB -0.387 38.239 38.460 0.275 0.000 0.978 325 Y HN 0.288 nan 8.280 nan 0.000 0.513 326 W N 0.202 121.613 121.300 0.184 0.000 2.335 326 W HA -0.297 4.388 4.660 0.042 0.000 0.311 326 W C 0.922 177.349 176.519 -0.153 0.000 1.213 326 W CA 1.810 59.085 57.345 -0.117 0.000 1.274 326 W CB -0.745 28.300 29.460 -0.692 0.000 1.148 326 W HN 0.171 nan 8.180 nan 0.000 0.498 327 F N 0.895 120.989 119.950 0.241 0.000 2.797 327 F HA -0.026 4.528 4.527 0.045 0.000 0.302 327 F C 2.066 177.960 175.800 0.157 0.000 1.130 327 F CA 1.568 59.705 58.000 0.228 0.000 1.387 327 F CB -0.430 38.758 39.000 0.315 0.000 1.107 327 F HN -0.174 nan 8.300 nan 0.000 0.577 328 T N -5.412 109.269 114.554 0.211 0.000 3.426 328 T HA 0.074 4.451 4.350 0.044 0.000 0.195 328 T C 1.722 176.413 174.700 -0.015 0.000 0.963 328 T CA 0.550 62.802 62.100 0.253 0.000 1.154 328 T CB -0.679 68.536 68.868 0.578 0.000 1.377 328 T HN -0.200 nan 8.240 nan 0.000 0.342 329 V N 2.262 122.141 119.914 -0.057 0.000 2.469 329 V HA -0.100 4.047 4.120 0.044 0.000 0.251 329 V C 2.786 178.607 176.094 -0.456 0.000 1.064 329 V CA 2.063 64.222 62.300 -0.234 0.000 1.066 329 V CB -0.692 30.695 31.823 -0.728 0.000 0.667 329 V HN 0.511 nan 8.190 nan 0.000 0.461 330 E N -1.303 118.585 120.200 -0.521 0.000 2.162 330 E HA 0.096 4.473 4.350 0.044 0.000 0.193 330 E C 1.027 176.987 176.600 -1.065 0.000 0.953 330 E CA 0.780 56.768 56.400 -0.687 0.000 0.849 330 E CB 0.300 29.659 29.700 -0.568 0.000 0.810 330 E HN 0.641 nan 8.360 nan 0.000 0.470 331 F N 0.158 119.752 119.950 -0.594 0.000 2.814 331 F HA 0.330 4.883 4.527 0.043 0.000 0.326 331 F C 0.774 176.421 175.800 -0.254 0.000 1.159 331 F CA -0.479 57.274 58.000 -0.411 0.000 1.234 331 F CB 1.216 39.972 39.000 -0.407 0.000 1.016 331 F HN -0.154 nan 8.300 nan 0.000 0.510 332 G N 1.015 109.540 108.800 -0.457 0.000 2.476 332 G HA2 0.600 4.587 3.960 0.044 0.000 0.269 332 G HA3 0.600 4.587 3.960 0.044 0.000 0.269 332 G C -0.675 173.916 174.900 -0.514 0.000 1.195 332 G CA -0.322 44.501 45.100 -0.461 0.000 0.843 332 G HN 0.113 nan 8.290 nan 0.000 0.545 333 L N -0.160 121.037 121.223 -0.042 0.000 2.330 333 L HA 0.630 4.997 4.340 0.044 0.000 0.271 333 L C 0.111 177.172 176.870 0.319 0.000 1.013 333 L CA -0.959 53.920 54.840 0.066 0.000 0.816 333 L CB 2.102 44.129 42.059 -0.053 0.000 1.287 333 L HN 0.746 nan 8.230 nan 0.000 0.435 334 C N -0.904 118.524 119.300 0.213 0.000 2.797 334 C HA 0.561 5.047 4.460 0.044 0.000 0.306 334 C C -0.340 174.619 174.990 -0.052 0.000 1.207 334 C CA -1.502 57.547 59.018 0.051 0.000 1.507 334 C CB 1.367 28.999 27.740 -0.179 0.000 2.028 334 C HN 0.768 nan 8.230 nan 0.000 0.475 335 K N 1.118 121.463 120.400 -0.091 0.000 2.295 335 K HA 0.367 4.713 4.320 0.044 0.000 0.270 335 K C -0.389 176.127 176.600 -0.140 0.000 1.011 335 K CA 0.355 56.581 56.287 -0.101 0.000 0.953 335 K CB 0.572 33.017 32.500 -0.091 0.000 0.956 335 K HN 0.817 nan 8.250 nan 0.000 0.477 336 Q N 1.346 121.076 119.800 -0.116 0.000 2.483 336 Q HA 0.224 4.590 4.340 0.044 0.000 0.245 336 Q C 0.045 175.981 176.000 -0.106 0.000 0.902 336 Q CA 0.029 55.759 55.803 -0.122 0.000 0.767 336 Q CB 1.208 29.886 28.738 -0.099 0.000 1.341 336 Q HN 0.856 nan 8.270 nan 0.000 0.453 337 G N 3.748 112.481 108.800 -0.113 0.000 2.660 337 G HA2 -0.355 3.631 3.960 0.044 0.000 0.321 337 G HA3 -0.355 3.631 3.960 0.044 0.000 0.321 337 G C 0.129 174.980 174.900 -0.081 0.000 1.246 337 G CA 0.640 45.682 45.100 -0.096 0.000 1.000 337 G HN 0.717 nan 8.290 nan 0.000 0.550 338 D N 0.898 121.255 120.400 -0.072 0.000 2.342 338 D HA 0.454 5.120 4.640 0.044 0.000 0.221 338 D C 0.956 177.216 176.300 -0.067 0.000 1.101 338 D CA 0.925 54.887 54.000 -0.064 0.000 0.837 338 D CB 0.708 41.474 40.800 -0.056 0.000 0.938 338 D HN 0.370 nan 8.370 nan 0.000 0.508 339 S N -0.500 115.156 115.700 -0.075 0.000 2.776 339 S HA 0.718 5.214 4.470 0.044 0.000 0.306 339 S C -0.614 173.936 174.600 -0.082 0.000 1.114 339 S CA -0.605 57.547 58.200 -0.080 0.000 0.973 339 S CB 1.017 64.167 63.200 -0.084 0.000 1.250 339 S HN -0.049 nan 8.310 nan 0.000 0.549 340 I N 1.486 122.001 120.570 -0.091 0.000 2.619 340 I HA 0.509 4.706 4.170 0.044 0.000 0.292 340 I C -0.813 175.242 176.117 -0.104 0.000 1.100 340 I CA -0.778 60.470 61.300 -0.087 0.000 1.043 340 I CB 2.040 39.989 38.000 -0.085 0.000 1.239 340 I HN 0.437 nan 8.210 nan 0.000 0.420 341 K N 3.621 123.973 120.400 -0.079 0.000 2.482 341 K HA 0.768 5.114 4.320 0.044 0.000 0.257 341 K C -0.964 175.603 176.600 -0.054 0.000 0.969 341 K CA -0.848 55.391 56.287 -0.080 0.000 0.842 341 K CB 2.492 34.962 32.500 -0.051 0.000 1.359 341 K HN 0.626 nan 8.250 nan 0.000 0.441 342 A N 1.063 123.826 122.820 -0.095 0.000 2.327 342 A HA 0.448 4.794 4.320 0.044 0.000 0.283 342 A C -0.061 177.499 177.584 -0.041 0.000 1.127 342 A CA -0.111 51.844 52.037 -0.136 0.000 0.810 342 A CB -0.152 18.714 19.000 -0.223 0.000 1.066 342 A HN 0.873 nan 8.150 nan 0.000 0.492 343 Y N 0.606 120.823 120.300 -0.138 0.000 2.448 343 Y HA 0.473 5.049 4.550 0.044 0.000 0.257 343 Y C 0.886 176.632 175.900 -0.257 0.000 1.089 343 Y CA -0.290 57.729 58.100 -0.135 0.000 1.245 343 Y CB -0.437 38.091 38.460 0.114 0.000 1.282 343 Y HN 0.645 nan 8.280 nan 0.000 0.529 344 G N 1.333 109.711 108.800 -0.703 0.000 2.398 344 G HA2 0.347 4.334 3.960 0.044 0.000 0.246 344 G HA3 0.347 4.334 3.960 0.044 0.000 0.246 344 G C 0.916 175.411 174.900 -0.674 0.000 1.289 344 G CA 0.101 44.759 45.100 -0.736 0.000 0.869 344 G HN 0.617 nan 8.290 nan 0.000 0.543 345 A N 2.440 124.816 122.820 -0.740 0.000 1.940 345 A HA -0.004 4.343 4.320 0.044 0.000 0.219 345 A C 2.583 179.789 177.584 -0.629 0.000 1.176 345 A CA 2.266 53.806 52.037 -0.830 0.000 0.631 345 A CB -0.682 17.405 19.000 -1.522 0.000 0.814 345 A HN 1.014 nan 8.150 nan 0.000 0.446 346 G N -0.835 107.504 108.800 -0.768 0.000 2.484 346 G HA2 0.023 4.010 3.960 0.044 0.000 0.218 346 G HA3 0.023 4.010 3.960 0.044 0.000 0.218 346 G C 1.485 176.024 174.900 -0.602 0.000 1.130 346 G CA 0.821 45.477 45.100 -0.740 0.000 0.784 346 G HN 0.436 nan 8.290 nan 0.000 0.543 347 L N -0.335 120.498 121.223 -0.650 0.000 2.102 347 L HA 0.170 4.536 4.340 0.044 0.000 0.202 347 L C 2.644 179.356 176.870 -0.265 0.000 1.076 347 L CA 0.378 55.014 54.840 -0.339 0.000 0.761 347 L CB -0.293 41.555 42.059 -0.351 0.000 0.921 347 L HN 0.122 nan 8.230 nan 0.000 0.444 348 L N -0.359 120.672 121.223 -0.320 0.000 2.362 348 L HA -0.108 4.259 4.340 0.044 0.000 0.219 348 L C 2.013 178.834 176.870 -0.081 0.000 1.134 348 L CA 0.996 55.693 54.840 -0.238 0.000 0.807 348 L CB -0.341 41.472 42.059 -0.411 0.000 0.927 348 L HN 0.340 nan 8.230 nan 0.000 0.447 349 S N -3.288 112.360 115.700 -0.087 0.000 2.602 349 S HA 0.131 4.627 4.470 0.044 0.000 0.240 349 S C 0.532 175.161 174.600 0.048 0.000 0.992 349 S CA -0.525 57.692 58.200 0.028 0.000 0.971 349 S CB 0.444 63.709 63.200 0.108 0.000 0.855 349 S HN 0.130 nan 8.310 nan 0.000 0.481 350 S N 0.689 116.391 115.700 0.003 0.000 2.669 350 S HA 0.487 4.984 4.470 0.044 0.000 0.315 350 S C 0.139 174.746 174.600 0.013 0.000 1.106 350 S CA -0.822 57.409 58.200 0.051 0.000 1.107 350 S CB 0.190 63.434 63.200 0.072 0.000 0.990 350 S HN 0.362 nan 8.310 nan 0.000 0.471 351 F N 5.114 125.013 119.950 -0.085 0.000 2.095 351 F HA 0.086 4.640 4.527 0.045 0.000 0.298 351 F C 2.000 177.736 175.800 -0.106 0.000 1.104 351 F CA 2.396 60.312 58.000 -0.141 0.000 1.232 351 F CB -0.561 38.367 39.000 -0.120 0.000 0.987 351 F HN 0.685 nan 8.300 nan 0.000 0.475 352 G N -0.861 108.009 108.800 0.117 0.000 2.404 352 G HA2 -0.255 3.731 3.960 0.044 0.000 0.215 352 G HA3 -0.255 3.731 3.960 0.044 0.000 0.215 352 G C 1.527 176.258 174.900 -0.282 0.000 1.174 352 G CA 0.722 45.883 45.100 0.101 0.000 0.780 352 G HN 0.456 nan 8.290 nan 0.000 0.537 353 E N -0.496 119.405 120.200 -0.498 0.000 2.216 353 E HA -0.008 4.368 4.350 0.044 0.000 0.192 353 E C 2.317 178.715 176.600 -0.337 0.000 0.988 353 E CA 0.109 56.006 56.400 -0.839 0.000 0.834 353 E CB -0.080 29.288 29.700 -0.552 0.000 0.772 353 E HN 0.291 nan 8.360 nan 0.000 0.479 354 L N 1.101 122.150 121.223 -0.291 0.000 2.083 354 L HA -0.192 4.175 4.340 0.044 0.000 0.209 354 L C 1.923 178.656 176.870 -0.228 0.000 1.083 354 L CA 1.797 56.475 54.840 -0.270 0.000 0.752 354 L CB -0.247 41.614 42.059 -0.329 0.000 0.899 354 L HN 0.119 nan 8.230 nan 0.000 0.433 355 Q N -2.119 117.485 119.800 -0.327 0.000 2.123 355 Q HA -0.216 4.150 4.340 0.044 0.000 0.199 355 Q C 2.100 178.080 176.000 -0.032 0.000 0.966 355 Q CA 1.746 57.432 55.803 -0.194 0.000 0.845 355 Q CB -0.382 28.167 28.738 -0.315 0.000 0.907 355 Q HN 0.676 nan 8.270 nan 0.000 0.439 356 Y N 0.917 121.098 120.300 -0.199 0.000 2.200 356 Y HA -0.271 4.305 4.550 0.044 0.000 0.290 356 Y C 2.399 178.262 175.900 -0.062 0.000 1.137 356 Y CA 1.440 59.480 58.100 -0.100 0.000 1.163 356 Y CB -0.526 37.836 38.460 -0.164 0.000 0.988 356 Y HN 0.366 nan 8.280 nan 0.000 0.518 357 C N 0.066 119.257 119.300 -0.183 0.000 2.422 357 C HA -0.004 4.482 4.460 0.044 0.000 0.286 357 C C 1.842 176.618 174.990 -0.357 0.000 1.412 357 C CA 0.503 59.294 59.018 -0.377 0.000 1.786 357 C CB -1.747 25.609 27.740 -0.640 0.000 1.835 357 C HN 0.595 nan 8.230 nan 0.000 0.533 358 L N 1.995 123.072 121.223 -0.243 0.000 2.857 358 L HA 0.208 4.574 4.340 0.044 0.000 0.249 358 L C 1.202 177.961 176.870 -0.184 0.000 1.172 358 L CA 0.049 54.758 54.840 -0.218 0.000 0.980 358 L CB -0.235 41.678 42.059 -0.243 0.000 1.299 358 L HN 0.487 nan 8.230 nan 0.000 0.535 359 S N -1.366 114.219 115.700 -0.191 0.000 2.713 359 S HA 0.126 4.622 4.470 0.044 0.000 0.277 359 S C 1.044 175.557 174.600 -0.144 0.000 1.168 359 S CA -0.511 57.604 58.200 -0.142 0.000 0.994 359 S CB 1.192 64.331 63.200 -0.101 0.000 1.054 359 S HN 0.386 nan 8.310 nan 0.000 0.555 360 E N 0.215 120.360 120.200 -0.091 0.000 2.478 360 E HA -0.072 4.304 4.350 0.044 0.000 0.198 360 E C 1.331 177.888 176.600 -0.071 0.000 1.046 360 E CA 0.555 56.913 56.400 -0.070 0.000 0.870 360 E CB -0.202 29.475 29.700 -0.038 0.000 0.818 360 E HN 0.611 nan 8.360 nan 0.000 0.527 361 K N 1.083 121.423 120.400 -0.101 0.000 2.044 361 K HA 0.062 4.409 4.320 0.044 0.000 0.204 361 K C -1.169 175.398 176.600 -0.056 0.000 1.049 361 K CA 0.452 56.719 56.287 -0.034 0.000 0.945 361 K CB -1.018 31.541 32.500 0.098 0.000 0.724 361 K HN 0.329 nan 8.250 nan 0.000 0.440 362 P HA 0.041 nan 4.420 nan 0.000 0.274 362 P C -1.035 176.250 177.300 -0.026 0.000 1.246 362 P CA -0.141 62.923 63.100 -0.059 0.000 0.795 362 P CB 0.738 32.414 31.700 -0.041 0.000 1.006 363 K N 1.137 121.523 120.400 -0.024 0.000 2.205 363 K HA 0.385 4.731 4.320 0.044 0.000 0.279 363 K C -0.994 175.576 176.600 -0.050 0.000 1.027 363 K CA -0.531 55.730 56.287 -0.044 0.000 0.932 363 K CB 0.249 32.712 32.500 -0.062 0.000 1.032 363 K HN 0.213 nan 8.250 nan 0.000 0.466 364 L N 5.040 126.235 121.223 -0.047 0.000 2.329 364 L HA 0.530 4.896 4.340 0.044 0.000 0.279 364 L C -0.828 175.984 176.870 -0.097 0.000 1.014 364 L CA -0.406 54.406 54.840 -0.046 0.000 0.814 364 L CB 1.576 43.630 42.059 -0.008 0.000 1.257 364 L HN 0.645 nan 8.230 nan 0.000 0.424 365 L N 3.542 124.668 121.223 -0.162 0.000 2.371 365 L HA 0.643 5.009 4.340 0.044 0.000 0.262 365 L C -2.371 174.521 176.870 0.037 0.000 1.006 365 L CA -1.960 52.819 54.840 -0.102 0.000 0.818 365 L CB 2.466 44.416 42.059 -0.182 0.000 1.354 365 L HN 0.367 nan 8.230 nan 0.000 0.415 366 P HA 0.080 nan 4.420 nan 0.000 0.271 366 P C -0.606 176.846 177.300 0.254 0.000 1.218 366 P CA -0.463 62.717 63.100 0.133 0.000 0.780 366 P CB 0.545 32.293 31.700 0.079 0.000 0.901 367 L N 2.710 124.064 121.223 0.219 0.000 2.584 367 L HA 0.064 4.430 4.340 0.044 0.000 0.272 367 L C 0.312 177.218 176.870 0.061 0.000 1.195 367 L CA 1.043 55.978 54.840 0.158 0.000 0.920 367 L CB -0.808 41.322 42.059 0.118 0.000 1.173 367 L HN 0.420 nan 8.230 nan 0.000 0.489 368 E N 4.603 124.787 120.200 -0.026 0.000 2.432 368 E HA 0.173 4.550 4.350 0.044 0.000 0.272 368 E C 0.159 176.707 176.600 -0.086 0.000 0.937 368 E CA -0.328 56.063 56.400 -0.015 0.000 0.812 368 E CB 0.696 30.421 29.700 0.041 0.000 1.377 368 E HN 0.790 nan 8.360 nan 0.000 0.399 369 L N 2.867 124.055 121.223 -0.058 0.000 2.291 369 L HA -0.040 4.327 4.340 0.044 0.000 0.214 369 L C 1.701 178.513 176.870 -0.097 0.000 1.120 369 L CA 0.458 55.208 54.840 -0.150 0.000 0.799 369 L CB -0.086 41.864 42.059 -0.183 0.000 0.925 369 L HN 0.523 nan 8.230 nan 0.000 0.446 370 E N 0.653 120.882 120.200 0.049 0.000 2.204 370 E HA -0.147 4.229 4.350 0.044 0.000 0.194 370 E C 1.914 178.544 176.600 0.050 0.000 0.989 370 E CA 0.932 57.404 56.400 0.121 0.000 0.824 370 E CB 0.108 29.889 29.700 0.135 0.000 0.756 370 E HN 0.529 nan 8.360 nan 0.000 0.477 371 K N -0.095 120.300 120.400 -0.009 0.000 2.078 371 K HA 0.053 4.399 4.320 0.044 0.000 0.203 371 K C 2.278 178.809 176.600 -0.114 0.000 1.043 371 K CA 1.049 57.325 56.287 -0.018 0.000 0.960 371 K CB -0.147 32.368 32.500 0.025 0.000 0.761 371 K HN -0.048 nan 8.250 nan 0.000 0.448 372 T N 1.752 116.102 114.554 -0.340 0.000 2.720 372 T HA -0.171 4.205 4.350 0.044 0.000 0.268 372 T C 2.010 176.586 174.700 -0.207 0.000 1.037 372 T CA 1.501 63.218 62.100 -0.639 0.000 1.144 372 T CB -0.293 68.035 68.868 -0.899 0.000 0.864 372 T HN 0.315 nan 8.240 nan 0.000 0.444 373 A N 1.578 124.311 122.820 -0.145 0.000 2.019 373 A HA 0.014 4.360 4.320 0.044 0.000 0.219 373 A C 2.096 179.721 177.584 0.067 0.000 1.164 373 A CA 1.268 53.273 52.037 -0.053 0.000 0.644 373 A CB -0.760 18.146 19.000 -0.157 0.000 0.805 373 A HN 0.771 nan 8.150 nan 0.000 0.449 374 I N -3.385 117.222 120.570 0.060 0.000 3.941 374 I HA 0.286 4.482 4.170 0.044 0.000 0.335 374 I C 0.347 176.535 176.117 0.117 0.000 1.402 374 I CA -0.434 60.917 61.300 0.085 0.000 1.112 374 I CB -0.105 37.931 38.000 0.059 0.000 1.043 374 I HN 0.119 nan 8.210 nan 0.000 0.395 375 Q N 2.983 122.880 119.800 0.162 0.000 2.304 375 Q HA 0.278 4.644 4.340 0.044 0.000 0.260 375 Q C -0.433 175.788 176.000 0.368 0.000 0.965 375 Q CA 0.168 56.098 55.803 0.210 0.000 0.898 375 Q CB 0.716 29.508 28.738 0.090 0.000 1.196 375 Q HN 0.356 nan 8.270 nan 0.000 0.402 376 N N 2.415 121.257 118.700 0.238 0.000 2.445 376 N HA 0.321 5.087 4.740 0.044 0.000 0.264 376 N C -0.922 174.767 175.510 0.299 0.000 1.227 376 N CA 0.073 53.211 53.050 0.147 0.000 0.963 376 N CB 0.677 39.167 38.487 0.006 0.000 1.188 376 N HN 0.647 nan 8.380 nan 0.000 0.491 377 Y N -3.132 117.167 120.300 -0.001 0.000 2.670 377 Y HA 0.562 5.137 4.550 0.043 0.000 0.334 377 Y C -0.522 175.265 175.900 -0.189 0.000 1.185 377 Y CA -1.221 56.843 58.100 -0.059 0.000 1.053 377 Y CB 0.675 39.004 38.460 -0.218 0.000 1.298 377 Y HN 0.458 nan 8.280 nan 0.000 0.459 378 T N -2.127 112.433 114.554 0.009 0.000 2.930 378 T HA 0.489 4.866 4.350 0.044 0.000 0.290 378 T C -0.475 174.253 174.700 0.046 0.000 1.052 378 T CA -0.406 61.645 62.100 -0.082 0.000 1.017 378 T CB 1.695 70.535 68.868 -0.047 0.000 1.137 378 T HN 0.997 nan 8.240 nan 0.000 0.511 379 V N 1.153 121.084 119.914 0.029 0.000 3.660 379 V HA 0.126 4.272 4.120 0.044 0.000 0.276 379 V C 1.912 178.121 176.094 0.192 0.000 1.317 379 V CA 1.408 63.823 62.300 0.192 0.000 1.097 379 V CB -0.589 31.337 31.823 0.171 0.000 0.863 379 V HN 1.160 nan 8.190 nan 0.000 0.438 380 T N -2.564 112.055 114.554 0.109 0.000 3.040 380 T HA 0.223 4.599 4.350 0.044 0.000 0.250 380 T C 0.550 175.292 174.700 0.070 0.000 1.058 380 T CA 0.240 62.400 62.100 0.100 0.000 0.988 380 T CB 0.556 69.455 68.868 0.052 0.000 0.993 380 T HN 0.438 nan 8.240 nan 0.000 0.519 381 E N 0.070 120.306 120.200 0.060 0.000 2.404 381 E HA 0.534 4.910 4.350 0.044 0.000 0.264 381 E C -1.147 175.528 176.600 0.125 0.000 0.946 381 E CA -1.590 54.808 56.400 -0.003 0.000 0.806 381 E CB 0.621 30.281 29.700 -0.067 0.000 1.334 381 E HN -0.008 nan 8.360 nan 0.000 0.429 382 F N 1.756 121.629 119.950 -0.127 0.000 2.563 382 F HA 0.132 4.685 4.527 0.043 0.000 0.363 382 F C 0.945 176.667 175.800 -0.130 0.000 1.123 382 F CA -0.162 57.724 58.000 -0.190 0.000 1.307 382 F CB 0.042 38.662 39.000 -0.632 0.000 1.115 382 F HN 0.254 nan 8.300 nan 0.000 0.592 383 Q N 5.049 124.891 119.800 0.070 0.000 2.311 383 Q HA 0.076 4.442 4.340 0.044 0.000 0.272 383 Q C -1.469 174.502 176.000 -0.049 0.000 1.012 383 Q CA -1.354 54.393 55.803 -0.094 0.000 0.891 383 Q CB 0.443 28.937 28.738 -0.408 0.000 1.201 383 Q HN 0.312 nan 8.270 nan 0.000 0.391 384 P HA -0.003 nan 4.420 nan 0.000 0.231 384 P C 0.025 177.273 177.300 -0.086 0.000 1.168 384 P CA 0.540 63.664 63.100 0.041 0.000 0.779 384 P CB 0.465 32.191 31.700 0.043 0.000 0.844 385 L N -0.914 120.174 121.223 -0.226 0.000 2.431 385 L HA 0.551 4.917 4.340 0.044 0.000 0.266 385 L C -1.572 175.046 176.870 -0.420 0.000 0.978 385 L CA -1.140 53.535 54.840 -0.275 0.000 0.822 385 L CB 1.756 43.695 42.059 -0.201 0.000 1.310 385 L HN -0.273 nan 8.230 nan 0.000 0.409 386 Y N 2.905 123.163 120.300 -0.070 0.000 2.524 386 Y HA 0.580 5.156 4.550 0.043 0.000 0.344 386 Y C -1.106 174.652 175.900 -0.237 0.000 1.012 386 Y CA -0.492 57.611 58.100 0.005 0.000 1.068 386 Y CB 1.931 40.417 38.460 0.043 0.000 1.249 386 Y HN 0.434 nan 8.280 nan 0.000 0.468 387 Y N 0.771 121.228 120.300 0.262 0.000 2.342 387 Y HA 0.513 5.089 4.550 0.043 0.000 0.334 387 Y C -0.370 175.627 175.900 0.162 0.000 1.067 387 Y CA -1.006 57.176 58.100 0.136 0.000 1.128 387 Y CB 1.366 39.877 38.460 0.085 0.000 1.200 387 Y HN 0.201 nan 8.280 nan 0.000 0.464 388 V N 4.009 124.066 119.914 0.238 0.000 2.364 388 V HA 0.554 4.700 4.120 0.044 0.000 0.272 388 V C 0.183 176.369 176.094 0.155 0.000 1.036 388 V CA -0.957 61.444 62.300 0.168 0.000 0.880 388 V CB 0.721 32.592 31.823 0.080 0.000 0.991 388 V HN 0.890 nan 8.190 nan 0.000 0.460 389 A N 3.948 126.868 122.820 0.165 0.000 2.354 389 A HA 0.449 4.796 4.320 0.044 0.000 0.269 389 A C 1.132 178.690 177.584 -0.043 0.000 1.109 389 A CA -0.379 51.691 52.037 0.055 0.000 0.800 389 A CB 0.358 19.369 19.000 0.018 0.000 1.045 389 A HN 0.832 nan 8.150 nan 0.000 0.489 390 E N 0.639 120.799 120.200 -0.066 0.000 2.106 390 E HA -0.055 4.321 4.350 0.044 0.000 0.192 390 E C 0.614 177.109 176.600 -0.175 0.000 0.984 390 E CA 1.594 57.937 56.400 -0.095 0.000 0.806 390 E CB -0.105 29.553 29.700 -0.070 0.000 0.750 390 E HN 0.858 nan 8.360 nan 0.000 0.458 391 S N -2.303 113.261 115.700 -0.227 0.000 2.627 391 S HA 0.251 4.747 4.470 0.044 0.000 0.268 391 S C 0.314 174.717 174.600 -0.330 0.000 1.130 391 S CA -0.781 57.206 58.200 -0.355 0.000 0.819 391 S CB -0.390 62.669 63.200 -0.235 0.000 1.100 391 S HN 0.023 nan 8.310 nan 0.000 0.465 392 F N 1.173 120.949 119.950 -0.291 0.000 2.234 392 F HA -0.044 4.510 4.527 0.044 0.000 0.299 392 F C 2.383 178.038 175.800 -0.243 0.000 1.087 392 F CA 0.628 58.399 58.000 -0.382 0.000 1.340 392 F CB -0.268 38.622 39.000 -0.183 0.000 1.031 392 F HN 0.494 nan 8.300 nan 0.000 0.500 393 N N 0.628 119.350 118.700 0.036 0.000 2.120 393 N HA -0.197 4.570 4.740 0.044 0.000 0.188 393 N C 1.398 176.910 175.510 0.005 0.000 1.024 393 N CA 1.639 54.711 53.050 0.038 0.000 0.852 393 N CB -0.666 37.833 38.487 0.021 0.000 1.003 393 N HN 0.292 nan 8.380 nan 0.000 0.424 394 D N 0.194 120.568 120.400 -0.044 0.000 2.117 394 D HA 0.012 4.678 4.640 0.044 0.000 0.198 394 D C 1.782 178.060 176.300 -0.035 0.000 0.982 394 D CA 1.203 55.182 54.000 -0.034 0.000 0.828 394 D CB -0.041 40.729 40.800 -0.051 0.000 0.967 394 D HN 0.224 nan 8.370 nan 0.000 0.464 395 A N 0.680 123.423 122.820 -0.129 0.000 1.908 395 A HA -0.234 4.113 4.320 0.044 0.000 0.218 395 A C 2.123 179.739 177.584 0.054 0.000 1.181 395 A CA 1.848 53.779 52.037 -0.177 0.000 0.627 395 A CB -0.734 17.858 19.000 -0.679 0.000 0.818 395 A HN 0.273 nan 8.150 nan 0.000 0.445 396 K N -0.650 119.822 120.400 0.121 0.000 2.057 396 K HA -0.202 4.144 4.320 0.044 0.000 0.207 396 K C 1.819 178.531 176.600 0.187 0.000 1.049 396 K CA 1.586 58.061 56.287 0.314 0.000 0.931 396 K CB -0.142 32.510 32.500 0.253 0.000 0.714 396 K HN 0.333 nan 8.250 nan 0.000 0.440 397 E N 1.101 121.369 120.200 0.114 0.000 2.085 397 E HA -0.173 4.204 4.350 0.044 0.000 0.194 397 E C 1.896 178.560 176.600 0.107 0.000 0.994 397 E CA 1.293 57.747 56.400 0.091 0.000 0.801 397 E CB -0.009 29.726 29.700 0.058 0.000 0.743 397 E HN 0.349 nan 8.360 nan 0.000 0.453 398 K N 0.153 120.621 120.400 0.113 0.000 2.097 398 K HA -0.061 4.285 4.320 0.044 0.000 0.205 398 K C 2.197 178.908 176.600 0.185 0.000 1.050 398 K CA 0.930 57.293 56.287 0.127 0.000 0.938 398 K CB -0.011 32.546 32.500 0.095 0.000 0.718 398 K HN -0.055 nan 8.250 nan 0.000 0.442 399 V N 1.168 121.211 119.914 0.214 0.000 2.358 399 V HA -0.235 3.911 4.120 0.044 0.000 0.246 399 V C 2.358 178.587 176.094 0.224 0.000 1.047 399 V CA 1.647 64.092 62.300 0.242 0.000 1.035 399 V CB -0.459 31.512 31.823 0.246 0.000 0.658 399 V HN 0.303 nan 8.190 nan 0.000 0.452 400 R N 0.446 121.044 120.500 0.162 0.000 2.083 400 R HA -0.196 4.170 4.340 0.044 0.000 0.237 400 R C 2.241 178.600 176.300 0.099 0.000 1.137 400 R CA 2.113 58.278 56.100 0.108 0.000 0.951 400 R CB -0.270 30.080 30.300 0.084 0.000 0.851 400 R HN 0.539 nan 8.270 nan 0.000 0.434 401 N N 0.089 118.858 118.700 0.116 0.000 2.120 401 N HA -0.191 4.575 4.740 0.044 0.000 0.188 401 N C 1.466 177.046 175.510 0.117 0.000 1.024 401 N CA 1.220 54.328 53.050 0.096 0.000 0.852 401 N CB -0.501 38.046 38.487 0.100 0.000 1.003 401 N HN 0.213 nan 8.380 nan 0.000 0.424 402 F N 1.647 121.625 119.950 0.048 0.000 2.171 402 F HA -0.042 4.512 4.527 0.044 0.000 0.300 402 F C 2.140 177.962 175.800 0.035 0.000 1.090 402 F CA 1.152 59.187 58.000 0.058 0.000 1.293 402 F CB -0.224 38.829 39.000 0.088 0.000 1.013 402 F HN 0.034 nan 8.300 nan 0.000 0.486 403 A N 0.278 123.160 122.820 0.103 0.000 1.969 403 A HA 0.008 4.354 4.320 0.044 0.000 0.218 403 A C 2.313 179.797 177.584 -0.166 0.000 1.169 403 A CA 1.304 53.324 52.037 -0.029 0.000 0.635 403 A CB -1.422 17.600 19.000 0.037 0.000 0.810 403 A HN 0.456 nan 8.150 nan 0.000 0.445 404 A N -0.352 122.394 122.820 -0.123 0.000 2.121 404 A HA -0.028 4.318 4.320 0.044 0.000 0.218 404 A C 2.213 179.673 177.584 -0.206 0.000 1.154 404 A CA 2.038 53.989 52.037 -0.143 0.000 0.679 404 A CB -1.025 17.926 19.000 -0.082 0.000 0.795 404 A HN 0.753 nan 8.150 nan 0.000 0.458 405 T N -2.250 112.134 114.554 -0.282 0.000 3.129 405 T HA 0.297 4.674 4.350 0.044 0.000 0.251 405 T C 0.475 174.899 174.700 -0.460 0.000 1.117 405 T CA -0.128 61.779 62.100 -0.322 0.000 1.034 405 T CB -0.559 68.108 68.868 -0.335 0.000 0.968 405 T HN 0.272 nan 8.240 nan 0.000 0.526 406 I N 2.906 123.149 120.570 -0.546 0.000 2.371 406 I HA 0.304 4.500 4.170 0.044 0.000 0.290 406 I C -2.381 173.377 176.117 -0.598 0.000 1.028 406 I CA -2.896 57.919 61.300 -0.807 0.000 1.345 406 I CB 1.249 38.877 38.000 -0.621 0.000 1.407 406 I HN -0.056 nan 8.210 nan 0.000 0.501 407 P HA 0.168 nan 4.420 nan 0.000 0.263 407 P C -0.963 176.145 177.300 -0.321 0.000 1.247 407 P CA 0.148 63.041 63.100 -0.346 0.000 0.876 407 P CB 0.167 31.728 31.700 -0.231 0.000 0.928 408 R N 4.659 124.941 120.500 -0.364 0.000 2.538 408 R HA 0.318 4.684 4.340 0.044 0.000 0.292 408 R C -1.975 174.050 176.300 -0.458 0.000 1.008 408 R CA -1.503 54.287 56.100 -0.516 0.000 0.896 408 R CB 1.796 31.547 30.300 -0.914 0.000 1.187 408 R HN 0.257 nan 8.270 nan 0.000 0.440 409 P HA 0.060 nan 4.420 nan 0.000 0.253 409 P C -1.131 176.252 177.300 0.138 0.000 1.508 409 P CA 0.315 63.419 63.100 0.006 0.000 0.883 409 P CB -0.119 31.674 31.700 0.155 0.000 1.519 410 F N -2.680 117.266 119.950 -0.007 0.000 2.831 410 F HA 0.680 5.233 4.527 0.043 0.000 0.318 410 F C -0.852 174.935 175.800 -0.022 0.000 1.174 410 F CA -1.408 56.594 58.000 0.003 0.000 0.918 410 F CB 0.392 39.418 39.000 0.043 0.000 1.364 410 F HN -0.165 nan 8.300 nan 0.000 0.475 411 S N 0.341 116.147 115.700 0.176 0.000 2.634 411 S HA 0.941 5.437 4.470 0.044 0.000 0.296 411 S C -1.070 173.644 174.600 0.191 0.000 1.104 411 S CA -0.248 57.987 58.200 0.058 0.000 0.920 411 S CB 1.716 64.924 63.200 0.012 0.000 1.111 411 S HN 1.739 nan 8.310 nan 0.000 0.493 412 V N -1.244 118.730 119.914 0.100 0.000 2.962 412 V HA 0.875 5.021 4.120 0.044 0.000 0.313 412 V C -0.630 175.488 176.094 0.041 0.000 1.099 412 V CA -0.965 61.398 62.300 0.104 0.000 0.971 412 V CB 1.720 33.584 31.823 0.069 0.000 1.028 412 V HN 1.255 nan 8.190 nan 0.000 0.430 413 R N 1.974 122.498 120.500 0.040 0.000 2.626 413 R HA 0.463 4.829 4.340 0.044 0.000 0.274 413 R C -2.312 174.013 176.300 0.041 0.000 1.031 413 R CA -0.634 55.483 56.100 0.028 0.000 0.898 413 R CB 2.405 32.720 30.300 0.024 0.000 1.222 413 R HN 0.921 nan 8.270 nan 0.000 0.455 414 Y N 2.344 122.566 120.300 -0.130 0.000 2.316 414 Y HA 0.248 4.824 4.550 0.044 0.000 0.331 414 Y C -0.680 175.161 175.900 -0.098 0.000 1.083 414 Y CA -0.559 57.431 58.100 -0.184 0.000 1.206 414 Y CB 1.199 39.499 38.460 -0.267 0.000 1.195 414 Y HN 0.594 nan 8.280 nan 0.000 0.497 415 D N 8.435 128.493 120.400 -0.569 0.000 2.427 415 D HA 0.313 4.980 4.640 0.044 0.000 0.226 415 D C -2.071 173.746 176.300 -0.806 0.000 1.076 415 D CA -2.642 51.072 54.000 -0.476 0.000 0.849 415 D CB 1.628 42.316 40.800 -0.187 0.000 1.052 415 D HN 0.308 nan 8.370 nan 0.000 0.515 416 P HA -0.124 nan 4.420 nan 0.000 0.223 416 P C 0.920 178.014 177.300 -0.345 0.000 1.151 416 P CA 0.848 63.626 63.100 -0.536 0.000 0.787 416 P CB 0.058 31.554 31.700 -0.340 0.000 0.788 417 Y N 0.809 120.995 120.300 -0.190 0.000 2.293 417 Y HA -0.104 4.472 4.550 0.044 0.000 0.291 417 Y C 2.394 178.234 175.900 -0.101 0.000 1.137 417 Y CA 1.878 59.912 58.100 -0.110 0.000 1.202 417 Y CB -0.884 37.523 38.460 -0.088 0.000 0.990 417 Y HN 0.111 nan 8.280 nan 0.000 0.537 418 T N -4.343 110.213 114.554 0.004 0.000 3.003 418 T HA 0.118 4.494 4.350 0.044 0.000 0.261 418 T C 0.456 175.137 174.700 -0.031 0.000 1.003 418 T CA -0.092 62.004 62.100 -0.006 0.000 0.917 418 T CB 0.112 68.975 68.868 -0.009 0.000 1.084 418 T HN 0.258 nan 8.240 nan 0.000 0.522 419 Q N 0.759 120.477 119.800 -0.137 0.000 2.463 419 Q HA -0.150 4.217 4.340 0.044 0.000 0.299 419 Q C -0.593 175.504 176.000 0.161 0.000 1.353 419 Q CA 0.450 56.247 55.803 -0.010 0.000 0.828 419 Q CB -1.113 27.709 28.738 0.141 0.000 1.157 419 Q HN 0.614 nan 8.270 nan 0.000 0.436 420 R N 0.150 120.636 120.500 -0.024 0.000 2.744 420 R HA 0.547 4.913 4.340 0.044 0.000 0.279 420 R C -0.339 175.998 176.300 0.062 0.000 0.977 420 R CA -1.097 55.068 56.100 0.109 0.000 0.906 420 R CB 1.407 31.725 30.300 0.031 0.000 1.197 420 R HN 0.050 nan 8.270 nan 0.000 0.463 421 I N 2.715 123.371 120.570 0.143 0.000 2.342 421 I HA 0.135 4.332 4.170 0.044 0.000 0.291 421 I C 0.305 176.458 176.117 0.059 0.000 1.010 421 I CA -0.136 61.213 61.300 0.082 0.000 1.308 421 I CB 1.226 39.287 38.000 0.101 0.000 1.400 421 I HN 0.367 nan 8.210 nan 0.000 0.488 422 E N 5.884 126.106 120.200 0.036 0.000 2.200 422 E HA 0.316 4.692 4.350 0.044 0.000 0.283 422 E C -0.765 175.874 176.600 0.065 0.000 1.015 422 E CA -0.527 55.892 56.400 0.033 0.000 0.819 422 E CB 2.454 32.163 29.700 0.014 0.000 1.081 422 E HN 0.202 nan 8.360 nan 0.000 0.397 423 V N 5.551 125.501 119.914 0.059 0.000 2.347 423 V HA 0.353 4.499 4.120 0.044 0.000 0.280 423 V C 0.364 176.502 176.094 0.074 0.000 1.021 423 V CA -0.430 61.919 62.300 0.081 0.000 0.847 423 V CB 0.838 32.656 31.823 -0.007 0.000 0.990 423 V HN 0.475 nan 8.190 nan 0.000 0.444 424 L N 0.000 121.301 121.223 0.130 0.000 2.949 424 L HA 0.000 4.366 4.340 0.044 0.000 0.249 424 L CA 0.000 54.904 54.840 0.107 0.000 0.813 424 L CB 0.000 42.106 42.059 0.078 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502