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 1e8t_1_A DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKND 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 124 G C 0.000 174.299 174.900 -1.002 0.000 0.946 124 G CA 0.000 44.810 45.100 -0.482 0.000 0.502 125 A N 1.018 123.323 122.820 -0.858 0.000 2.581 125 A HA 0.366 4.686 4.320 -0.000 0.000 0.257 125 A C -0.431 176.805 177.584 -0.579 0.000 1.022 125 A CA 0.422 51.999 52.037 -0.766 0.000 0.812 125 A CB 0.366 19.157 19.000 -0.349 0.000 0.918 125 A HN 0.266 nan 8.150 nan 0.000 0.516 126 P HA 0.140 nan 4.420 nan 0.000 0.227 126 P C 0.007 177.190 177.300 -0.195 0.000 1.161 126 P CA 0.186 63.102 63.100 -0.307 0.000 0.788 126 P CB -0.161 31.409 31.700 -0.216 0.000 0.822 127 I N -2.183 118.259 120.570 -0.214 0.000 8.975 127 I HA -0.293 3.877 4.170 -0.000 0.000 0.126 127 I C 1.214 177.273 176.117 -0.096 0.000 1.857 127 I CA 0.120 61.313 61.300 -0.178 0.000 2.051 127 I CB -0.763 37.169 38.000 -0.113 0.000 3.917 127 I HN 0.248 nan 8.210 nan 0.000 0.173 128 H N 3.650 122.701 119.070 -0.031 0.000 3.646 128 H HA 0.070 4.626 4.556 -0.000 0.000 0.305 128 H C -0.033 175.310 175.328 0.026 0.000 0.977 128 H CA 0.956 56.974 56.048 -0.049 0.000 1.014 128 H CB 0.212 29.919 29.762 -0.091 0.000 1.774 128 H HN 0.589 nan 8.280 nan 0.000 1.075 129 D N -1.124 119.479 120.400 0.339 0.000 2.732 129 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 129 D C -1.790 174.592 176.300 0.137 0.000 1.152 129 D CA -1.517 52.598 54.000 0.191 0.000 0.854 129 D CB 1.969 42.872 40.800 0.171 0.000 1.590 129 D HN 0.088 nan 8.370 nan 0.000 0.468 130 P HA -0.143 nan 4.420 nan 0.000 0.222 130 P C -0.089 177.188 177.300 -0.039 0.000 1.142 130 P CA 1.089 64.195 63.100 0.010 0.000 0.788 130 P CB 0.381 32.076 31.700 -0.008 0.000 0.767 131 D N -0.956 119.353 120.400 -0.151 0.000 2.269 131 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 131 D C 1.168 177.231 176.300 -0.395 0.000 0.963 131 D CA 0.914 54.713 54.000 -0.334 0.000 0.864 131 D CB -0.633 39.826 40.800 -0.567 0.000 0.936 131 D HN 0.245 nan 8.370 nan 0.000 0.505 132 F N 0.691 120.650 119.950 0.015 0.000 2.746 132 F HA 0.242 4.769 4.527 -0.000 0.000 0.297 132 F C 0.975 176.820 175.800 0.075 0.000 1.113 132 F CA -0.695 57.328 58.000 0.039 0.000 1.367 132 F CB -0.392 38.601 39.000 -0.011 0.000 1.111 132 F HN -0.098 nan 8.300 nan 0.000 0.590 133 I N -0.766 119.918 120.570 0.189 0.000 2.752 133 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 133 I C 1.309 177.496 176.117 0.117 0.000 1.197 133 I CA 0.641 62.022 61.300 0.135 0.000 1.432 133 I CB 0.122 38.168 38.000 0.076 0.000 1.359 133 I HN 0.361 nan 8.210 nan 0.000 0.571 134 G N 3.694 112.563 108.800 0.115 0.000 2.179 134 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.260 134 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.260 134 G C 0.736 175.713 174.900 0.127 0.000 0.977 134 G CA 0.200 45.360 45.100 0.100 0.000 0.641 134 G HN 1.412 nan 8.290 nan 0.000 0.533 135 G N -0.700 108.210 108.800 0.182 0.000 3.519 135 G HA2 0.515 4.474 3.960 -0.000 0.000 0.269 135 G HA3 0.515 4.474 3.960 -0.000 0.000 0.269 135 G C 0.224 175.291 174.900 0.278 0.000 1.028 135 G CA -0.021 45.216 45.100 0.229 0.000 0.809 135 G HN 0.401 nan 8.290 nan 0.000 0.521 136 I N 0.957 121.670 120.570 0.239 0.000 2.404 136 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 136 I C 1.266 177.513 176.117 0.217 0.000 0.992 136 I CA -0.200 61.242 61.300 0.237 0.000 1.149 136 I CB 0.814 38.949 38.000 0.226 0.000 1.315 136 I HN 0.246 nan 8.210 nan 0.000 0.446 137 G N 5.224 114.182 108.800 0.263 0.000 2.258 137 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.274 137 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.274 137 G C 0.354 175.372 174.900 0.197 0.000 1.021 137 G CA 0.272 45.534 45.100 0.269 0.000 0.798 137 G HN 0.513 nan 8.290 nan 0.000 0.507 138 K N 0.009 120.518 120.400 0.181 0.000 2.245 138 K HA 0.438 4.758 4.320 -0.000 0.000 0.234 138 K C 0.425 177.065 176.600 0.065 0.000 1.021 138 K CA -0.836 55.505 56.287 0.089 0.000 0.898 138 K CB 0.807 33.356 32.500 0.082 0.000 1.163 138 K HN 0.388 nan 8.250 nan 0.000 0.459 139 E N 1.986 122.133 120.200 -0.089 0.000 2.104 139 E HA 0.001 4.351 4.350 -0.000 0.000 0.278 139 E C 0.884 177.505 176.600 0.035 0.000 1.127 139 E CA -0.236 56.045 56.400 -0.198 0.000 0.897 139 E CB 0.395 29.739 29.700 -0.593 0.000 1.043 139 E HN 0.202 nan 8.360 nan 0.000 0.410 140 L N 2.988 124.302 121.223 0.152 0.000 1.994 140 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 140 L C 1.036 177.912 176.870 0.011 0.000 1.071 140 L CA 1.689 56.580 54.840 0.085 0.000 0.745 140 L CB -0.447 41.657 42.059 0.075 0.000 0.892 140 L HN 0.563 nan 8.230 nan 0.000 0.431 141 I N -0.096 120.469 120.570 -0.010 0.000 2.439 141 I HA 0.211 4.380 4.170 -0.000 0.000 0.283 141 I C -0.837 175.251 176.117 -0.049 0.000 1.023 141 I CA -0.372 60.850 61.300 -0.130 0.000 1.100 141 I CB 2.063 39.789 38.000 -0.456 0.000 1.238 141 I HN -0.334 nan 8.210 nan 0.000 0.445 142 V N 5.153 125.059 119.914 -0.015 0.000 2.318 142 V HA 0.425 4.545 4.120 -0.000 0.000 0.271 142 V C -0.422 175.675 176.094 0.006 0.000 1.030 142 V CA -0.218 62.092 62.300 0.017 0.000 0.844 142 V CB 1.062 32.889 31.823 0.007 0.000 1.015 142 V HN 0.636 nan 8.190 nan 0.000 0.460 143 D N 3.221 123.614 120.400 -0.012 0.000 2.857 143 D HA 0.399 5.039 4.640 -0.000 0.000 0.227 143 D C -0.055 176.240 176.300 -0.008 0.000 1.192 143 D CA -0.410 53.605 54.000 0.025 0.000 0.857 143 D CB 2.561 43.413 40.800 0.087 0.000 1.645 143 D HN 0.368 nan 8.370 nan 0.000 0.482 144 N N 0.418 119.162 118.700 0.074 0.000 2.257 144 N HA 0.201 4.941 4.740 -0.000 0.000 0.200 144 N C 0.819 176.415 175.510 0.143 0.000 1.163 144 N CA 0.194 53.343 53.050 0.165 0.000 0.891 144 N CB 0.946 39.593 38.487 0.266 0.000 1.067 144 N HN 0.329 nan 8.380 nan 0.000 0.497 145 A N 0.252 123.131 122.820 0.098 0.000 1.896 145 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 145 A C 0.904 178.530 177.584 0.070 0.000 1.306 145 A CA 0.185 52.272 52.037 0.082 0.000 0.626 145 A CB -0.658 18.381 19.000 0.066 0.000 0.994 145 A HN 0.122 nan 8.150 nan 0.000 0.475 146 S N 1.958 117.706 115.700 0.080 0.000 2.573 146 S HA 0.087 4.557 4.470 -0.000 0.000 0.297 146 S C -0.098 174.554 174.600 0.086 0.000 1.280 146 S CA -0.083 58.161 58.200 0.073 0.000 1.061 146 S CB 0.083 63.356 63.200 0.122 0.000 0.812 146 S HN 0.496 nan 8.310 nan 0.000 0.500 147 D N 2.055 122.476 120.400 0.036 0.000 2.458 147 D HA 0.026 4.665 4.640 -0.000 0.000 0.243 147 D C 1.142 177.503 176.300 0.102 0.000 1.146 147 D CA -0.129 53.895 54.000 0.040 0.000 0.877 147 D CB 0.836 41.637 40.800 0.002 0.000 1.176 147 D HN 0.181 nan 8.370 nan 0.000 0.461 148 V N 3.424 123.401 119.914 0.104 0.000 2.287 148 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 148 V C 2.402 178.611 176.094 0.192 0.000 1.053 148 V CA 2.556 64.954 62.300 0.163 0.000 1.027 148 V CB -1.013 30.844 31.823 0.057 0.000 0.646 148 V HN 0.864 nan 8.190 nan 0.000 0.447 149 T N -1.410 113.194 114.554 0.084 0.000 3.163 149 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 149 T C 1.738 176.452 174.700 0.023 0.000 1.156 149 T CA 1.042 63.166 62.100 0.039 0.000 1.072 149 T CB -0.406 68.452 68.868 -0.017 0.000 0.937 149 T HN 0.633 nan 8.240 nan 0.000 0.528 150 S N 0.046 115.745 115.700 -0.001 0.000 2.461 150 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 150 S C 0.274 174.802 174.600 -0.120 0.000 1.005 150 S CA -0.497 57.634 58.200 -0.115 0.000 0.942 150 S CB -0.744 62.320 63.200 -0.226 0.000 0.776 150 S HN 0.450 nan 8.310 nan 0.000 0.514 151 F N 2.677 122.666 119.950 0.065 0.000 2.399 151 F HA 0.570 5.096 4.527 -0.000 0.000 0.342 151 F C 0.090 175.960 175.800 0.116 0.000 1.106 151 F CA -0.913 57.113 58.000 0.043 0.000 1.196 151 F CB 0.699 39.679 39.000 -0.033 0.000 1.163 151 F HN 0.319 nan 8.300 nan 0.000 0.547 152 Y N 1.344 121.684 120.300 0.067 0.000 2.624 152 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 152 Y C -3.423 172.472 175.900 -0.008 0.000 1.155 152 Y CA -3.471 54.624 58.100 -0.008 0.000 1.046 152 Y CB 0.750 39.166 38.460 -0.075 0.000 1.316 152 Y HN 0.248 nan 8.280 nan 0.000 0.457 153 P HA 0.220 nan 4.420 nan 0.000 0.284 153 P C -0.316 176.955 177.300 -0.049 0.000 1.253 153 P CA -0.093 62.995 63.100 -0.020 0.000 0.800 153 P CB 2.064 33.866 31.700 0.171 0.000 0.961 154 S N 2.351 117.961 115.700 -0.151 0.000 2.552 154 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 154 S C 0.517 175.027 174.600 -0.151 0.000 1.168 154 S CA -0.661 57.477 58.200 -0.104 0.000 1.026 154 S CB -0.267 62.858 63.200 -0.125 0.000 1.120 154 S HN 0.637 nan 8.310 nan 0.000 0.514 155 A N -0.230 122.514 122.820 -0.126 0.000 2.332 155 A HA 0.563 4.883 4.320 -0.000 0.000 0.258 155 A C -0.362 177.143 177.584 -0.133 0.000 1.087 155 A CA -0.676 51.244 52.037 -0.195 0.000 0.802 155 A CB -0.712 18.246 19.000 -0.071 0.000 1.042 155 A HN 0.610 nan 8.150 nan 0.000 0.489 156 F N 1.829 121.829 119.950 0.085 0.000 2.574 156 F HA 0.004 4.531 4.527 -0.000 0.000 0.332 156 F C 1.895 177.744 175.800 0.081 0.000 1.289 156 F CA 0.157 58.224 58.000 0.113 0.000 1.029 156 F CB -0.642 38.468 39.000 0.183 0.000 1.346 156 F HN 0.632 nan 8.300 nan 0.000 0.647 157 Q N 1.629 121.561 119.800 0.221 0.000 2.105 157 Q HA -0.245 4.095 4.340 -0.000 0.000 0.217 157 Q C 0.231 176.296 176.000 0.109 0.000 1.029 157 Q CA 2.051 57.943 55.803 0.149 0.000 0.899 157 Q CB -0.171 28.676 28.738 0.181 0.000 1.000 157 Q HN 0.667 nan 8.270 nan 0.000 0.414 158 E N -2.466 117.822 120.200 0.148 0.000 2.458 158 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 158 E C -1.210 175.509 176.600 0.197 0.000 1.004 158 E CA -0.458 55.984 56.400 0.071 0.000 0.823 158 E CB 0.961 30.713 29.700 0.086 0.000 1.396 158 E HN 0.178 nan 8.360 nan 0.000 0.463 159 H N 0.671 119.774 119.070 0.054 0.000 2.697 159 H HA 0.326 4.882 4.556 -0.000 0.000 0.270 159 H C -0.344 175.001 175.328 0.029 0.000 1.188 159 H CA -0.733 55.317 56.048 0.003 0.000 1.322 159 H CB 0.350 30.091 29.762 -0.035 0.000 1.405 159 H HN 0.093 nan 8.280 nan 0.000 0.502 160 L N 1.991 123.325 121.223 0.186 0.000 2.492 160 L HA -0.072 4.267 4.340 -0.000 0.000 0.280 160 L C 1.143 178.073 176.870 0.100 0.000 1.240 160 L CA 0.314 55.289 54.840 0.225 0.000 0.831 160 L CB 0.356 42.648 42.059 0.389 0.000 1.100 160 L HN 0.736 nan 8.230 nan 0.000 0.505 161 N N 0.788 119.591 118.700 0.172 0.000 2.187 161 N HA 0.037 4.777 4.740 -0.000 0.000 0.212 161 N C 1.253 176.814 175.510 0.084 0.000 1.152 161 N CA 0.162 53.256 53.050 0.073 0.000 0.872 161 N CB 0.456 39.001 38.487 0.098 0.000 1.025 161 N HN 0.648 nan 8.380 nan 0.000 0.514 162 F N 0.825 120.808 119.950 0.056 0.000 2.333 162 F HA 0.197 4.724 4.527 -0.000 0.000 0.300 162 F C 0.617 176.404 175.800 -0.022 0.000 1.083 162 F CA 0.194 58.236 58.000 0.071 0.000 1.395 162 F CB -0.336 38.730 39.000 0.110 0.000 1.056 162 F HN -0.182 nan 8.300 nan 0.000 0.529 163 I N 3.155 123.288 120.570 -0.729 0.000 2.304 163 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 163 I C -2.170 173.803 176.117 -0.240 0.000 1.018 163 I CA -2.045 58.904 61.300 -0.586 0.000 1.260 163 I CB 0.546 38.025 38.000 -0.868 0.000 1.390 163 I HN -0.171 nan 8.210 nan 0.000 0.475 164 P HA 0.116 nan 4.420 nan 0.000 0.268 164 P C -0.250 177.017 177.300 -0.055 0.000 1.205 164 P CA -0.177 62.838 63.100 -0.142 0.000 0.771 164 P CB 0.688 32.178 31.700 -0.350 0.000 0.858 165 A N 5.056 127.838 122.820 -0.063 0.000 2.327 165 A HA 0.442 4.762 4.320 -0.000 0.000 0.255 165 A C -2.113 175.439 177.584 -0.053 0.000 1.099 165 A CA -1.190 50.813 52.037 -0.058 0.000 0.801 165 A CB -1.245 17.728 19.000 -0.046 0.000 1.062 165 A HN 0.413 nan 8.150 nan 0.000 0.496 166 P HA 0.073 nan 4.420 nan 0.000 0.266 166 P C 1.146 178.438 177.300 -0.013 0.000 1.195 166 P CA 0.651 63.715 63.100 -0.060 0.000 0.768 166 P CB 0.478 32.143 31.700 -0.057 0.000 0.838 167 T N -1.056 113.512 114.554 0.024 0.000 2.803 167 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 167 T C 0.811 175.531 174.700 0.034 0.000 1.052 167 T CA 1.521 63.650 62.100 0.047 0.000 1.136 167 T CB -0.921 68.014 68.868 0.111 0.000 0.864 167 T HN 0.585 nan 8.240 nan 0.000 0.467 168 T N -2.790 111.779 114.554 0.026 0.000 2.942 168 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 168 T C 1.311 176.017 174.700 0.009 0.000 1.044 168 T CA -0.310 61.803 62.100 0.021 0.000 1.023 168 T CB 1.631 70.515 68.868 0.027 0.000 1.123 168 T HN 0.079 nan 8.240 nan 0.000 0.512 169 G N -0.001 108.806 108.800 0.011 0.000 2.712 169 G HA2 0.059 4.018 3.960 -0.000 0.000 0.212 169 G HA3 0.059 4.018 3.960 -0.000 0.000 0.212 169 G C 1.217 176.121 174.900 0.006 0.000 1.142 169 G CA 0.512 45.617 45.100 0.009 0.000 0.789 169 G HN 0.977 nan 8.290 nan 0.000 0.535 170 S N -0.750 114.953 115.700 0.005 0.000 2.554 170 S HA 0.497 4.967 4.470 -0.000 0.000 0.226 170 S C 1.066 175.665 174.600 -0.002 0.000 0.980 170 S CA 0.149 58.349 58.200 0.001 0.000 0.939 170 S CB 0.811 64.014 63.200 0.004 0.000 0.832 170 S HN 0.395 nan 8.310 nan 0.000 0.486 171 G N 0.570 109.367 108.800 -0.005 0.000 2.938 171 G HA2 0.642 4.602 3.960 -0.000 0.000 0.258 171 G HA3 0.642 4.602 3.960 -0.000 0.000 0.258 171 G C -0.425 174.462 174.900 -0.022 0.000 1.356 171 G CA -0.372 44.719 45.100 -0.015 0.000 1.052 171 G HN 0.945 nan 8.290 nan 0.000 0.550 172 c N -2.124 116.451 118.600 -0.041 0.000 3.236 172 c HA 0.944 5.513 4.570 -0.000 0.000 0.312 172 c C -0.124 173.889 174.090 -0.129 0.000 1.374 172 c CA -0.292 56.013 56.329 -0.040 0.000 1.455 172 c CB 1.213 43.745 42.510 0.037 0.000 1.834 172 c HN 1.097 nan 8.230 nan 0.000 0.460 173 T N 0.037 114.489 114.554 -0.170 0.000 2.841 173 T HA 0.909 5.258 4.350 -0.000 0.000 0.283 173 T C -0.662 173.894 174.700 -0.240 0.000 1.000 173 T CA -0.573 61.287 62.100 -0.400 0.000 0.977 173 T CB 1.336 69.827 68.868 -0.629 0.000 0.979 173 T HN 1.292 nan 8.240 nan 0.000 0.446 174 R N 1.407 121.758 120.500 -0.248 0.000 2.766 174 R HA 0.719 5.058 4.340 -0.000 0.000 0.270 174 R C -0.959 175.187 176.300 -0.256 0.000 1.035 174 R CA -1.519 54.468 56.100 -0.187 0.000 0.911 174 R CB 0.375 30.602 30.300 -0.122 0.000 1.243 174 R HN 0.573 nan 8.270 nan 0.000 0.460 175 I N -0.110 120.177 120.570 -0.472 0.000 7.174 175 I HA -0.193 3.977 4.170 -0.000 0.000 0.126 175 I C -2.154 173.629 176.117 -0.557 0.000 1.730 175 I CA -0.065 60.723 61.300 -0.853 0.000 2.263 175 I CB -1.240 36.474 38.000 -0.477 0.000 3.407 175 I HN 0.573 nan 8.210 nan 0.000 0.233 176 P HA 0.290 nan 4.420 nan 0.000 0.278 176 P C -0.348 176.810 177.300 -0.236 0.000 1.238 176 P CA -0.145 62.824 63.100 -0.218 0.000 0.794 176 P CB 2.043 33.757 31.700 0.023 0.000 0.955 177 S N 1.842 117.434 115.700 -0.179 0.000 2.540 177 S HA 0.750 5.220 4.470 -0.000 0.000 0.275 177 S C -1.859 172.842 174.600 0.169 0.000 1.123 177 S CA -0.499 57.683 58.200 -0.029 0.000 0.907 177 S CB 0.403 63.565 63.200 -0.063 0.000 1.081 177 S HN 0.395 nan 8.310 nan 0.000 0.476 178 F N 2.950 122.972 119.950 0.120 0.000 2.615 178 F HA 0.632 5.159 4.527 -0.000 0.000 0.312 178 F C -1.622 174.297 175.800 0.199 0.000 1.119 178 F CA -0.407 57.715 58.000 0.204 0.000 0.979 178 F CB 1.808 40.959 39.000 0.252 0.000 1.266 178 F HN 0.614 nan 8.300 nan 0.000 0.444 179 D N 5.378 125.467 120.400 -0.518 0.000 2.859 179 D HA 0.495 5.134 4.640 -0.000 0.000 0.223 179 D C -1.735 174.265 176.300 -0.499 0.000 1.218 179 D CA -0.331 53.512 54.000 -0.261 0.000 0.850 179 D CB 2.162 42.947 40.800 -0.024 0.000 1.656 179 D HN 0.751 nan 8.370 nan 0.000 0.484 180 M N 2.655 122.143 119.600 -0.188 0.000 2.327 180 M HA 0.552 5.032 4.480 -0.000 0.000 0.298 180 M C -1.289 175.005 176.300 -0.010 0.000 1.065 180 M CA -0.298 54.938 55.300 -0.106 0.000 0.916 180 M CB 1.678 34.325 32.600 0.078 0.000 1.630 180 M HN 0.516 nan 8.290 nan 0.000 0.442 181 S N 3.011 118.639 115.700 -0.121 0.000 2.726 181 S HA 0.764 5.234 4.470 -0.000 0.000 0.308 181 S C 0.939 175.518 174.600 -0.034 0.000 1.115 181 S CA -0.266 57.889 58.200 -0.073 0.000 0.965 181 S CB 1.448 64.544 63.200 -0.172 0.000 1.145 181 S HN 0.916 nan 8.310 nan 0.000 0.532 182 A N 0.876 123.699 122.820 0.004 0.000 2.009 182 A HA -0.123 4.197 4.320 -0.000 0.000 0.222 182 A C 2.077 179.543 177.584 -0.197 0.000 1.175 182 A CA 2.642 54.678 52.037 -0.001 0.000 0.651 182 A CB -1.642 17.372 19.000 0.023 0.000 0.815 182 A HN 1.390 nan 8.150 nan 0.000 0.459 183 T N -4.696 109.692 114.554 -0.276 0.000 2.975 183 T HA 0.316 4.666 4.350 -0.000 0.000 0.257 183 T C 0.333 174.704 174.700 -0.550 0.000 1.003 183 T CA 0.525 62.355 62.100 -0.451 0.000 0.932 183 T CB 0.022 68.805 68.868 -0.142 0.000 1.087 183 T HN 0.863 nan 8.240 nan 0.000 0.512 184 H N -0.530 118.303 119.070 -0.395 0.000 3.003 184 H HA 0.472 5.028 4.556 -0.000 0.000 0.327 184 H C -1.868 173.536 175.328 0.126 0.000 1.353 184 H CA -1.496 54.511 56.048 -0.068 0.000 1.142 184 H CB 0.442 30.191 29.762 -0.023 0.000 1.864 184 H HN 0.264 nan 8.280 nan 0.000 0.529 185 Y N -0.390 119.956 120.300 0.077 0.000 2.549 185 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 185 Y C -1.096 174.719 175.900 -0.142 0.000 1.053 185 Y CA -1.376 56.619 58.100 -0.174 0.000 1.105 185 Y CB 1.262 39.657 38.460 -0.108 0.000 1.258 185 Y HN 0.744 nan 8.280 nan 0.000 0.478 186 c N 2.738 121.294 118.600 -0.074 0.000 2.498 186 c HA 0.652 5.221 4.570 -0.000 0.000 0.316 186 c C -1.380 172.784 174.090 0.123 0.000 1.209 186 c CA -0.787 55.554 56.329 0.022 0.000 1.518 186 c CB 0.481 42.972 42.510 -0.032 0.000 2.147 186 c HN 0.862 nan 8.230 nan 0.000 0.483 187 Y N 1.042 121.436 120.300 0.155 0.000 2.504 187 Y HA 0.729 5.278 4.550 -0.000 0.000 0.344 187 Y C -0.299 175.652 175.900 0.084 0.000 1.023 187 Y CA -0.105 58.151 58.100 0.260 0.000 1.020 187 Y CB 2.046 40.820 38.460 0.525 0.000 1.282 187 Y HN 0.680 nan 8.280 nan 0.000 0.454 188 T N 5.543 119.545 114.554 -0.920 0.000 2.889 188 T HA 0.541 4.891 4.350 -0.000 0.000 0.315 188 T C -1.974 172.300 174.700 -0.709 0.000 1.291 188 T CA -0.499 61.189 62.100 -0.686 0.000 1.028 188 T CB 0.800 69.482 68.868 -0.311 0.000 1.235 188 T HN 0.950 nan 8.240 nan 0.000 0.491 189 H N 1.797 120.688 119.070 -0.298 0.000 3.037 189 H HA 0.526 5.082 4.556 -0.000 0.000 0.355 189 H C -1.330 173.955 175.328 -0.071 0.000 1.263 189 H CA -1.078 54.861 56.048 -0.183 0.000 1.129 189 H CB 1.421 31.151 29.762 -0.052 0.000 1.861 189 H HN 0.503 nan 8.280 nan 0.000 0.546 190 N N 1.435 120.181 118.700 0.077 0.000 2.473 190 N HA 0.290 5.029 4.740 -0.000 0.000 0.291 190 N C -1.224 174.221 175.510 -0.109 0.000 1.083 190 N CA -0.344 52.697 53.050 -0.016 0.000 0.951 190 N CB 2.105 40.534 38.487 -0.097 0.000 1.164 190 N HN 0.381 nan 8.380 nan 0.000 0.480 191 V N 4.435 124.243 119.914 -0.176 0.000 2.487 191 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 191 V C -0.064 175.781 176.094 -0.415 0.000 1.028 191 V CA -0.831 61.282 62.300 -0.311 0.000 0.860 191 V CB 1.662 33.293 31.823 -0.321 0.000 0.991 191 V HN 0.519 nan 8.190 nan 0.000 0.427 192 I N 5.129 125.547 120.570 -0.254 0.000 2.378 192 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 192 I C 0.653 176.703 176.117 -0.111 0.000 0.992 192 I CA -0.405 60.788 61.300 -0.177 0.000 1.154 192 I CB 1.820 39.764 38.000 -0.095 0.000 1.315 192 I HN 0.458 nan 8.210 nan 0.000 0.448 193 L N 3.827 125.017 121.223 -0.056 0.000 2.056 193 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 193 L C 1.178 178.060 176.870 0.019 0.000 1.078 193 L CA 1.636 56.486 54.840 0.018 0.000 0.749 193 L CB -0.385 41.726 42.059 0.087 0.000 0.901 193 L HN 0.594 nan 8.230 nan 0.000 0.433 194 S N -0.939 114.773 115.700 0.022 0.000 2.596 194 S HA 0.584 5.054 4.470 -0.000 0.000 0.318 194 S C 0.107 174.716 174.600 0.016 0.000 1.097 194 S CA -0.102 58.110 58.200 0.021 0.000 1.080 194 S CB 0.310 63.529 63.200 0.032 0.000 0.991 194 S HN 0.738 nan 8.310 nan 0.000 0.471 195 G N 2.554 111.359 108.800 0.008 0.000 2.645 195 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 195 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 195 G C 0.406 175.309 174.900 0.006 0.000 1.331 195 G CA -0.067 45.037 45.100 0.007 0.000 0.890 195 G HN 1.342 nan 8.290 nan 0.000 0.572 196 c N 0.897 119.506 118.600 0.016 0.000 3.245 196 c HA 0.504 5.074 4.570 -0.000 0.000 0.254 196 c C 1.034 175.126 174.090 0.004 0.000 1.931 196 c CA -0.520 55.824 56.329 0.025 0.000 1.726 196 c CB -1.439 41.125 42.510 0.090 0.000 3.348 196 c HN 0.595 nan 8.230 nan 0.000 0.458 197 R N 1.736 122.232 120.500 -0.007 0.000 2.446 197 R HA 0.063 4.403 4.340 -0.000 0.000 0.314 197 R C 1.091 177.268 176.300 -0.206 0.000 1.003 197 R CA 0.482 56.543 56.100 -0.065 0.000 1.018 197 R CB 0.510 30.871 30.300 0.102 0.000 0.945 197 R HN 0.586 nan 8.270 nan 0.000 0.419 198 D N 2.607 122.754 120.400 -0.421 0.000 2.389 198 D HA -0.170 4.470 4.640 -0.000 0.000 0.221 198 D C 0.241 176.345 176.300 -0.327 0.000 0.974 198 D CA 1.107 54.892 54.000 -0.359 0.000 0.923 198 D CB 0.029 40.646 40.800 -0.305 0.000 0.892 198 D HN 0.649 nan 8.370 nan 0.000 0.518 199 H N -0.315 118.776 119.070 0.035 0.000 2.524 199 H HA 0.479 5.035 4.556 -0.000 0.000 0.297 199 H C -0.075 175.278 175.328 0.042 0.000 1.115 199 H CA -0.381 55.691 56.048 0.040 0.000 1.027 199 H CB 0.111 29.898 29.762 0.042 0.000 1.591 199 H HN -0.104 nan 8.280 nan 0.000 0.543 200 S N 0.498 116.246 115.700 0.080 0.000 2.638 200 S HA 0.137 4.607 4.470 -0.000 0.000 0.302 200 S C -0.254 174.391 174.600 0.075 0.000 1.096 200 S CA -0.793 57.460 58.200 0.087 0.000 0.953 200 S CB 2.368 65.604 63.200 0.060 0.000 1.107 200 S HN 0.558 nan 8.310 nan 0.000 0.503 201 H N 1.658 120.742 119.070 0.024 0.000 2.815 201 H HA 0.375 4.931 4.556 -0.000 0.000 0.350 201 H C -0.390 174.932 175.328 -0.009 0.000 1.080 201 H CA 0.593 56.653 56.048 0.020 0.000 1.433 201 H CB 0.413 30.195 29.762 0.034 0.000 1.432 201 H HN 0.694 nan 8.280 nan 0.000 0.592 202 S N 4.674 119.953 115.700 -0.703 0.000 2.596 202 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 202 S C -1.127 173.186 174.600 -0.478 0.000 1.155 202 S CA -1.101 56.769 58.200 -0.550 0.000 0.827 202 S CB 2.356 65.376 63.200 -0.301 0.000 1.130 202 S HN 0.900 nan 8.310 nan 0.000 0.467 203 H N -0.095 118.842 119.070 -0.221 0.000 2.622 203 H HA 0.647 5.203 4.556 -0.000 0.000 0.363 203 H C -1.129 174.174 175.328 -0.041 0.000 1.151 203 H CA -0.766 55.211 56.048 -0.119 0.000 1.184 203 H CB 1.520 31.252 29.762 -0.051 0.000 1.643 203 H HN 0.606 nan 8.280 nan 0.000 0.531 204 Q N 1.991 121.850 119.800 0.099 0.000 2.256 204 Q HA 0.184 4.524 4.340 -0.000 0.000 0.254 204 Q C -1.750 174.313 176.000 0.104 0.000 0.916 204 Q CA -0.718 55.118 55.803 0.056 0.000 0.932 204 Q CB 0.641 29.349 28.738 -0.050 0.000 1.207 204 Q HN 0.615 nan 8.270 nan 0.000 0.426 205 Y N 4.995 125.305 120.300 0.017 0.000 2.335 205 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 205 Y C -1.857 173.956 175.900 -0.145 0.000 0.987 205 Y CA -1.182 56.891 58.100 -0.045 0.000 1.140 205 Y CB 0.787 39.229 38.460 -0.029 0.000 1.173 205 Y HN 0.653 nan 8.280 nan 0.000 0.486 206 L N 6.226 127.023 121.223 -0.708 0.000 2.365 206 L HA 0.944 5.284 4.340 -0.000 0.000 0.273 206 L C -1.437 175.033 176.870 -0.668 0.000 1.000 206 L CA -0.690 53.803 54.840 -0.577 0.000 0.819 206 L CB 1.595 43.457 42.059 -0.328 0.000 1.284 206 L HN 0.766 nan 8.230 nan 0.000 0.418 207 A N 4.859 127.445 122.820 -0.391 0.000 2.449 207 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 207 A C -2.065 175.500 177.584 -0.032 0.000 1.048 207 A CA -0.533 51.396 52.037 -0.181 0.000 0.708 207 A CB 1.556 20.552 19.000 -0.006 0.000 1.274 207 A HN 0.681 nan 8.150 nan 0.000 0.410 208 L N 2.397 123.570 121.223 -0.082 0.000 2.296 208 L HA 0.869 5.209 4.340 -0.000 0.000 0.286 208 L C 0.176 176.885 176.870 -0.268 0.000 1.023 208 L CA 0.398 55.152 54.840 -0.142 0.000 0.812 208 L CB 0.764 42.737 42.059 -0.142 0.000 1.223 208 L HN 1.043 nan 8.230 nan 0.000 0.421 209 G N 3.803 112.184 108.800 -0.699 0.000 2.788 209 G HA2 0.667 4.626 3.960 -0.000 0.000 0.293 209 G HA3 0.667 4.626 3.960 -0.000 0.000 0.293 209 G C -1.930 172.441 174.900 -0.883 0.000 1.392 209 G CA -0.411 44.064 45.100 -1.041 0.000 0.810 209 G HN 0.475 nan 8.290 nan 0.000 0.508 210 V N -0.063 119.615 119.914 -0.393 0.000 2.971 210 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 210 V C -0.604 175.473 176.094 -0.028 0.000 1.130 210 V CA -0.705 61.627 62.300 0.053 0.000 0.964 210 V CB 2.172 34.017 31.823 0.036 0.000 1.029 210 V HN 0.684 nan 8.190 nan 0.000 0.427 211 L N 5.315 126.289 121.223 -0.415 0.000 2.315 211 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 211 L C 0.359 176.804 176.870 -0.708 0.000 1.089 211 L CA 0.099 54.239 54.840 -1.168 0.000 0.833 211 L CB 0.271 40.958 42.059 -2.287 0.000 1.170 211 L HN 0.651 nan 8.230 nan 0.000 0.442 212 R N 2.200 122.247 120.500 -0.755 0.000 3.006 212 R HA 0.739 5.079 4.340 -0.000 0.000 0.235 212 R C -1.037 175.132 176.300 -0.217 0.000 1.362 212 R CA -0.879 54.914 56.100 -0.511 0.000 1.067 212 R CB 2.090 31.805 30.300 -0.976 0.000 1.396 212 R HN 0.396 nan 8.270 nan 0.000 0.504 213 T N 0.648 115.256 114.554 0.089 0.000 3.237 213 T HA 0.142 4.492 4.350 -0.000 0.000 0.319 213 T C -0.226 174.655 174.700 0.302 0.000 1.037 213 T CA -0.881 61.357 62.100 0.229 0.000 1.048 213 T CB 1.645 70.522 68.868 0.014 0.000 1.081 213 T HN 0.765 nan 8.240 nan 0.000 0.455 214 T N 0.474 115.204 114.554 0.293 0.000 2.698 214 T HA 0.529 4.878 4.350 -0.000 0.000 0.295 214 T C 1.929 176.666 174.700 0.061 0.000 1.007 214 T CA -0.063 62.110 62.100 0.121 0.000 0.980 214 T CB 0.401 69.256 68.868 -0.022 0.000 1.036 214 T HN 0.650 nan 8.240 nan 0.000 0.526 215 A N 0.582 123.418 122.820 0.027 0.000 1.940 215 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 215 A C 2.446 180.034 177.584 0.006 0.000 1.176 215 A CA 2.051 54.095 52.037 0.013 0.000 0.631 215 A CB -1.804 17.199 19.000 0.004 0.000 0.814 215 A HN 0.959 nan 8.150 nan 0.000 0.446 216 T N -1.104 113.452 114.554 0.003 0.000 2.977 216 T HA 0.265 4.615 4.350 -0.000 0.000 0.271 216 T C 1.468 176.172 174.700 0.007 0.000 1.105 216 T CA 1.325 63.426 62.100 0.001 0.000 1.116 216 T CB -0.323 68.543 68.868 -0.003 0.000 0.878 216 T HN 1.598 nan 8.240 nan 0.000 0.509 217 G N 1.349 110.156 108.800 0.012 0.000 2.131 217 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 217 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 217 G C 0.104 175.014 174.900 0.015 0.000 0.990 217 G CA -0.419 44.682 45.100 0.003 0.000 0.671 217 G HN 0.506 nan 8.290 nan 0.000 0.521 218 R N 0.814 121.339 120.500 0.041 0.000 2.248 218 R HA 0.590 4.929 4.340 -0.000 0.000 0.328 218 R C 0.948 177.332 176.300 0.140 0.000 1.067 218 R CA -0.865 55.269 56.100 0.057 0.000 0.924 218 R CB -0.251 30.071 30.300 0.036 0.000 1.013 218 R HN 0.352 nan 8.270 nan 0.000 0.454 219 I N 6.428 127.039 120.570 0.068 0.000 2.710 219 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 219 I C 0.002 176.222 176.117 0.172 0.000 1.181 219 I CA 0.521 61.860 61.300 0.064 0.000 1.430 219 I CB 0.051 38.000 38.000 -0.084 0.000 1.367 219 I HN 0.545 nan 8.210 nan 0.000 0.577 220 F N 4.838 124.687 119.950 -0.167 0.000 2.650 220 F HA 0.547 5.073 4.527 -0.000 0.000 0.310 220 F C -1.834 173.821 175.800 -0.242 0.000 1.112 220 F CA -1.490 56.456 58.000 -0.090 0.000 0.986 220 F CB 0.646 39.661 39.000 0.027 0.000 1.285 220 F HN 0.060 nan 8.300 nan 0.000 0.440 221 F N 2.183 122.065 119.950 -0.115 0.000 2.391 221 F HA 0.500 5.027 4.527 -0.000 0.000 0.359 221 F C 0.683 176.513 175.800 0.050 0.000 1.122 221 F CA -0.471 57.353 58.000 -0.294 0.000 1.120 221 F CB 1.617 40.039 39.000 -0.964 0.000 1.142 221 F HN 0.679 nan 8.300 nan 0.000 0.483 222 S N 2.598 118.372 115.700 0.124 0.000 2.438 222 S HA 0.308 4.778 4.470 -0.000 0.000 0.293 222 S C -0.084 174.652 174.600 0.226 0.000 1.141 222 S CA -0.549 57.773 58.200 0.204 0.000 1.080 222 S CB 0.330 63.554 63.200 0.040 0.000 0.978 222 S HN 0.579 nan 8.310 nan 0.000 0.479 223 T N 7.421 122.149 114.554 0.290 0.000 2.782 223 T HA 0.249 4.599 4.350 -0.000 0.000 0.298 223 T C 1.520 176.290 174.700 0.117 0.000 0.944 223 T CA -0.246 61.984 62.100 0.217 0.000 1.001 223 T CB 0.227 69.299 68.868 0.340 0.000 0.932 223 T HN 0.586 nan 8.240 nan 0.000 0.524 224 L N 2.226 123.465 121.223 0.026 0.000 2.044 224 L HA 0.113 4.453 4.340 -0.000 0.000 0.205 224 L C 1.316 178.204 176.870 0.029 0.000 1.075 224 L CA 1.000 55.855 54.840 0.026 0.000 0.747 224 L CB -0.026 42.032 42.059 -0.002 0.000 0.903 224 L HN 0.349 nan 8.230 nan 0.000 0.435 225 R N -0.196 120.307 120.500 0.005 0.000 2.744 225 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 225 R C -0.911 175.377 176.300 -0.019 0.000 0.977 225 R CA -0.353 55.744 56.100 -0.005 0.000 0.906 225 R CB 2.011 32.289 30.300 -0.037 0.000 1.197 225 R HN 0.100 nan 8.270 nan 0.000 0.463 226 S N 0.940 116.628 115.700 -0.020 0.000 2.542 226 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 226 S C -0.883 173.676 174.600 -0.069 0.000 1.148 226 S CA -0.876 57.273 58.200 -0.085 0.000 0.886 226 S CB 1.596 64.840 63.200 0.073 0.000 1.109 226 S HN 0.604 nan 8.310 nan 0.000 0.458 227 I N 1.378 121.845 120.570 -0.171 0.000 2.769 227 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 227 I C -1.042 175.006 176.117 -0.115 0.000 1.128 227 I CA -0.400 60.829 61.300 -0.118 0.000 1.031 227 I CB 2.282 40.190 38.000 -0.154 0.000 1.235 227 I HN 0.789 nan 8.210 nan 0.000 0.423 228 S N 7.532 123.210 115.700 -0.037 0.000 2.601 228 S HA 0.503 4.973 4.470 -0.000 0.000 0.312 228 S C -0.555 173.994 174.600 -0.086 0.000 1.107 228 S CA -0.694 57.508 58.200 0.004 0.000 1.129 228 S CB 0.149 63.367 63.200 0.031 0.000 0.982 228 S HN 0.484 nan 8.310 nan 0.000 0.469 229 L N 4.562 125.714 121.223 -0.119 0.000 2.536 229 L HA 0.251 4.591 4.340 -0.000 0.000 0.282 229 L C 0.355 177.213 176.870 -0.021 0.000 1.147 229 L CA -0.168 54.595 54.840 -0.128 0.000 0.936 229 L CB -0.112 41.809 42.059 -0.230 0.000 1.279 229 L HN 0.559 nan 8.230 nan 0.000 0.461 230 D N 1.311 121.697 120.400 -0.024 0.000 3.008 230 D HA 0.098 4.738 4.640 -0.000 0.000 0.312 230 D C 0.177 176.529 176.300 0.087 0.000 1.361 230 D CA -0.441 53.579 54.000 0.033 0.000 0.858 230 D CB 0.323 41.068 40.800 -0.091 0.000 1.098 230 D HN 0.549 nan 8.370 nan 0.000 0.482 231 D N -2.185 118.264 120.400 0.082 0.000 2.453 231 D HA 0.093 4.733 4.640 -0.000 0.000 0.282 231 D C 1.430 177.821 176.300 0.151 0.000 1.222 231 D CA -0.279 53.775 54.000 0.090 0.000 1.079 231 D CB -0.218 40.618 40.800 0.060 0.000 1.128 231 D HN -0.015 nan 8.370 nan 0.000 0.568 232 T N -4.444 110.177 114.554 0.112 0.000 3.107 232 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 232 T C 0.615 175.387 174.700 0.120 0.000 1.096 232 T CA -0.091 62.083 62.100 0.123 0.000 1.012 232 T CB -0.363 68.544 68.868 0.065 0.000 0.977 232 T HN 0.300 nan 8.240 nan 0.000 0.527 233 Q N 1.408 121.265 119.800 0.095 0.000 2.306 233 Q HA 0.311 4.651 4.340 -0.000 0.000 0.241 233 Q C -0.180 175.857 176.000 0.061 0.000 0.948 233 Q CA -0.304 55.540 55.803 0.068 0.000 0.886 233 Q CB 0.601 29.368 28.738 0.050 0.000 1.227 233 Q HN 0.277 nan 8.270 nan 0.000 0.457 234 N N 2.739 121.467 118.700 0.047 0.000 3.091 234 N HA 0.149 4.889 4.740 -0.000 0.000 0.255 234 N C -1.016 174.499 175.510 0.008 0.000 1.204 234 N CA -0.138 52.927 53.050 0.026 0.000 0.990 234 N CB 0.690 39.204 38.487 0.045 0.000 1.260 234 N HN 0.251 nan 8.380 nan 0.000 0.502 235 R N 1.391 121.885 120.500 -0.010 0.000 2.489 235 R HA 0.145 4.485 4.340 -0.000 0.000 0.287 235 R C 0.151 176.437 176.300 -0.024 0.000 1.053 235 R CA 0.498 56.589 56.100 -0.016 0.000 1.036 235 R CB 0.863 31.146 30.300 -0.028 0.000 0.966 235 R HN 0.292 nan 8.270 nan 0.000 0.432 236 K N 0.583 120.978 120.400 -0.008 0.000 2.498 236 K HA 0.087 4.407 4.320 -0.000 0.000 0.254 236 K C -0.563 176.036 176.600 -0.001 0.000 0.933 236 K CA -0.452 55.828 56.287 -0.011 0.000 0.806 236 K CB 1.809 34.318 32.500 0.014 0.000 1.301 236 K HN 0.488 nan 8.250 nan 0.000 0.432 237 S N 1.204 116.886 115.700 -0.031 0.000 3.587 237 S HA -0.159 4.311 4.470 -0.000 0.000 0.337 237 S C -0.225 174.366 174.600 -0.015 0.000 1.119 237 S CA 0.532 58.730 58.200 -0.004 0.000 0.976 237 S CB -1.865 61.368 63.200 0.055 0.000 0.922 237 S HN 0.624 nan 8.310 nan 0.000 0.503 238 c N 2.235 120.797 118.600 -0.062 0.000 2.657 238 c HA 0.527 5.097 4.570 -0.000 0.000 0.420 238 c C 1.137 175.178 174.090 -0.081 0.000 1.323 238 c CA -0.323 55.955 56.329 -0.086 0.000 1.894 238 c CB 0.505 42.961 42.510 -0.090 0.000 2.681 238 c HN 0.674 nan 8.230 nan 0.000 0.613 239 S N 0.972 116.617 115.700 -0.092 0.000 2.513 239 S HA 0.677 5.147 4.470 -0.000 0.000 0.299 239 S C -0.572 174.080 174.600 0.087 0.000 1.087 239 S CA -0.476 57.739 58.200 0.025 0.000 1.012 239 S CB 1.771 65.042 63.200 0.118 0.000 1.044 239 S HN 0.661 nan 8.310 nan 0.000 0.485 240 V N 1.999 122.041 119.914 0.214 0.000 2.864 240 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 240 V C -0.623 175.669 176.094 0.329 0.000 1.073 240 V CA -0.237 62.209 62.300 0.242 0.000 0.956 240 V CB 2.294 34.161 31.823 0.074 0.000 1.023 240 V HN 0.832 nan 8.190 nan 0.000 0.435 241 S N 3.455 119.325 115.700 0.283 0.000 2.546 241 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 241 S C -0.633 174.018 174.600 0.085 0.000 1.140 241 S CA 0.007 58.290 58.200 0.138 0.000 0.920 241 S CB 1.576 64.771 63.200 -0.009 0.000 1.083 241 S HN 1.484 nan 8.310 nan 0.000 0.476 242 A N 3.584 126.406 122.820 0.003 0.000 2.310 242 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 242 A C 0.563 178.144 177.584 -0.005 0.000 1.269 242 A CA -0.144 51.851 52.037 -0.071 0.000 0.909 242 A CB -0.524 18.256 19.000 -0.366 0.000 1.144 242 A HN 0.961 nan 8.150 nan 0.000 0.540 243 T N 0.154 114.753 114.554 0.075 0.000 2.940 243 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 243 T C -2.320 172.345 174.700 -0.058 0.000 1.045 243 T CA -1.922 60.123 62.100 -0.091 0.000 1.018 243 T CB 1.487 70.352 68.868 -0.005 0.000 1.151 243 T HN 0.134 nan 8.240 nan 0.000 0.529 244 P HA 0.088 nan 4.420 nan 0.000 0.223 244 P C 1.097 178.455 177.300 0.095 0.000 1.144 244 P CA 0.761 63.808 63.100 -0.088 0.000 0.783 244 P CB -0.013 31.529 31.700 -0.263 0.000 0.771 245 L N -3.408 117.793 121.223 -0.038 0.000 2.567 245 L HA 0.322 4.661 4.340 -0.000 0.000 0.225 245 L C 1.407 177.960 176.870 -0.529 0.000 1.119 245 L CA 0.406 55.193 54.840 -0.089 0.000 0.871 245 L CB -0.271 41.749 42.059 -0.066 0.000 1.036 245 L HN 0.136 nan 8.230 nan 0.000 0.459 246 G N -1.045 107.361 108.800 -0.656 0.000 2.272 246 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.068 246 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.068 246 G C -1.337 173.402 174.900 -0.269 0.000 1.073 246 G CA -0.291 44.249 45.100 -0.933 0.000 1.154 246 G HN -0.056 nan 8.290 nan 0.000 0.429 247 c N 1.869 120.358 118.600 -0.183 0.000 2.407 247 c HA 0.659 5.229 4.570 -0.000 0.000 0.328 247 c C -0.977 173.142 174.090 0.049 0.000 1.137 247 c CA -0.881 55.438 56.329 -0.018 0.000 1.390 247 c CB 0.103 42.596 42.510 -0.029 0.000 1.989 247 c HN 0.542 nan 8.230 nan 0.000 0.432 248 D N 2.878 123.366 120.400 0.148 0.000 2.264 248 D HA 0.462 5.101 4.640 -0.000 0.000 0.250 248 D C -0.139 176.370 176.300 0.348 0.000 1.113 248 D CA 0.404 54.576 54.000 0.287 0.000 0.871 248 D CB 0.886 41.950 40.800 0.441 0.000 1.167 248 D HN 0.516 nan 8.370 nan 0.000 0.447 249 M N 2.958 122.720 119.600 0.270 0.000 2.321 249 M HA 0.422 4.902 4.480 -0.000 0.000 0.315 249 M C -1.869 174.399 176.300 -0.054 0.000 1.052 249 M CA -1.108 54.259 55.300 0.111 0.000 0.936 249 M CB 1.517 34.185 32.600 0.112 0.000 1.639 249 M HN 0.238 nan 8.290 nan 0.000 0.433 250 L N 5.854 126.818 121.223 -0.432 0.000 2.298 250 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 250 L C -1.665 175.026 176.870 -0.298 0.000 1.013 250 L CA 0.103 54.613 54.840 -0.550 0.000 0.824 250 L CB 1.058 42.354 42.059 -1.272 0.000 1.221 250 L HN 0.863 nan 8.230 nan 0.000 0.418 251 c N 1.699 120.207 118.600 -0.153 0.000 2.719 251 c HA 0.771 5.341 4.570 -0.000 0.000 0.327 251 c C 0.194 174.234 174.090 -0.083 0.000 1.238 251 c CA -0.619 55.655 56.329 -0.092 0.000 1.727 251 c CB 2.178 44.663 42.510 -0.041 0.000 2.256 251 c HN 0.832 nan 8.230 nan 0.000 0.489 252 S N 0.610 116.282 115.700 -0.046 0.000 2.509 252 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 252 S C -0.822 173.772 174.600 -0.011 0.000 1.118 252 S CA -0.525 57.644 58.200 -0.053 0.000 1.074 252 S CB 0.781 63.998 63.200 0.030 0.000 1.038 252 S HN 0.582 nan 8.310 nan 0.000 0.498 253 K N 2.400 122.783 120.400 -0.029 0.000 2.425 253 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 253 K C -0.622 175.982 176.600 0.007 0.000 0.978 253 K CA -0.587 55.699 56.287 -0.001 0.000 0.883 253 K CB 1.339 33.838 32.500 -0.003 0.000 1.110 253 K HN 0.468 nan 8.250 nan 0.000 0.436 254 V N -0.542 119.396 119.914 0.040 0.000 2.881 254 V HA 0.564 4.684 4.120 -0.000 0.000 0.316 254 V C 0.558 176.685 176.094 0.055 0.000 1.070 254 V CA -0.505 61.828 62.300 0.057 0.000 0.976 254 V CB 1.612 33.501 31.823 0.110 0.000 1.038 254 V HN 0.860 nan 8.190 nan 0.000 0.446 255 T N -1.654 112.933 114.554 0.056 0.000 3.041 255 T HA 0.366 4.716 4.350 -0.000 0.000 0.276 255 T C 0.214 174.953 174.700 0.066 0.000 0.948 255 T CA 0.444 62.578 62.100 0.056 0.000 0.885 255 T CB -0.234 68.658 68.868 0.041 0.000 1.175 255 T HN 0.988 nan 8.240 nan 0.000 0.529 256 E N 1.302 121.549 120.200 0.078 0.000 2.440 256 E HA 0.580 4.930 4.350 -0.000 0.000 0.263 256 E C -0.649 176.024 176.600 0.121 0.000 0.938 256 E CA -1.079 55.375 56.400 0.091 0.000 0.831 256 E CB 0.833 30.582 29.700 0.082 0.000 1.456 256 E HN 0.135 nan 8.360 nan 0.000 0.427 257 T N -2.248 112.388 114.554 0.136 0.000 2.788 257 T HA 0.112 4.461 4.350 -0.000 0.000 0.280 257 T C 1.034 175.865 174.700 0.219 0.000 0.984 257 T CA -0.092 62.110 62.100 0.169 0.000 0.972 257 T CB 1.360 70.324 68.868 0.160 0.000 1.039 257 T HN 0.690 nan 8.240 nan 0.000 0.530 258 E N 0.656 121.001 120.200 0.243 0.000 2.038 258 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 258 E C 2.096 178.990 176.600 0.491 0.000 1.000 258 E CA 2.298 58.908 56.400 0.350 0.000 0.803 258 E CB -0.304 29.585 29.700 0.314 0.000 0.750 258 E HN 0.897 nan 8.360 nan 0.000 0.448 259 E N 0.024 120.452 120.200 0.381 0.000 2.072 259 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 259 E C 1.986 178.767 176.600 0.301 0.000 0.982 259 E CA 1.181 57.801 56.400 0.366 0.000 0.803 259 E CB -0.388 29.435 29.700 0.205 0.000 0.755 259 E HN 0.358 nan 8.360 nan 0.000 0.453 260 E N 0.839 121.170 120.200 0.219 0.000 2.204 260 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 260 E C 1.351 178.046 176.600 0.157 0.000 0.990 260 E CA 1.235 57.731 56.400 0.160 0.000 0.821 260 E CB -0.015 29.757 29.700 0.119 0.000 0.750 260 E HN 0.320 nan 8.360 nan 0.000 0.477 261 D N -0.498 120.022 120.400 0.200 0.000 2.103 261 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 261 D C 1.239 177.575 176.300 0.060 0.000 0.978 261 D CA 0.820 54.889 54.000 0.116 0.000 0.829 261 D CB 0.062 40.955 40.800 0.155 0.000 0.981 261 D HN 0.132 nan 8.370 nan 0.000 0.464 262 Y N 0.374 120.718 120.300 0.073 0.000 2.497 262 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 262 Y C 1.821 177.764 175.900 0.073 0.000 1.137 262 Y CA 0.677 58.805 58.100 0.047 0.000 1.285 262 Y CB -0.018 38.487 38.460 0.074 0.000 0.991 262 Y HN 0.048 nan 8.280 nan 0.000 0.556 263 N N -1.082 117.749 118.700 0.218 0.000 2.415 263 N HA -0.033 4.707 4.740 -0.000 0.000 0.176 263 N C 0.777 176.338 175.510 0.086 0.000 1.042 263 N CA 0.337 53.474 53.050 0.146 0.000 0.902 263 N CB -0.019 38.549 38.487 0.134 0.000 0.986 263 N HN 0.030 nan 8.380 nan 0.000 0.447 264 S N -0.308 115.430 115.700 0.064 0.000 2.593 264 S HA 0.412 4.882 4.470 -0.000 0.000 0.269 264 S C 1.215 175.823 174.600 0.013 0.000 1.334 264 S CA -0.198 58.020 58.200 0.031 0.000 1.015 264 S CB 1.206 64.415 63.200 0.015 0.000 0.912 264 S HN 0.305 nan 8.310 nan 0.000 0.541 265 A N 2.916 125.742 122.820 0.011 0.000 1.975 265 A HA 0.216 4.535 4.320 -0.000 0.000 0.215 265 A C 0.930 178.514 177.584 -0.000 0.000 1.170 265 A CA 0.920 52.962 52.037 0.008 0.000 0.656 265 A CB -0.761 18.247 19.000 0.012 0.000 0.821 265 A HN 1.088 nan 8.150 nan 0.000 0.449 266 V N -2.566 117.343 119.914 -0.008 0.000 2.686 266 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 266 V C -2.898 173.168 176.094 -0.046 0.000 1.057 266 V CA -2.549 59.742 62.300 -0.015 0.000 1.012 266 V CB 0.671 32.485 31.823 -0.015 0.000 1.006 266 V HN 0.096 nan 8.190 nan 0.000 0.477 267 P HA 0.255 nan 4.420 nan 0.000 0.272 267 P C -0.120 177.064 177.300 -0.194 0.000 1.240 267 P CA -0.020 63.021 63.100 -0.098 0.000 0.791 267 P CB 0.215 31.916 31.700 0.000 0.000 0.978 268 T N 1.712 116.045 114.554 -0.367 0.000 2.907 268 T HA 0.207 4.557 4.350 -0.000 0.000 0.298 268 T C 0.197 174.711 174.700 -0.311 0.000 1.017 268 T CA -0.234 61.632 62.100 -0.390 0.000 1.118 268 T CB 0.082 68.536 68.868 -0.689 0.000 0.948 268 T HN 0.187 nan 8.240 nan 0.000 0.531 269 L N 3.754 124.863 121.223 -0.190 0.000 2.416 269 L HA 0.481 4.820 4.340 -0.000 0.000 0.272 269 L C -0.433 176.349 176.870 -0.147 0.000 1.161 269 L CA 0.520 55.285 54.840 -0.126 0.000 0.845 269 L CB -0.086 41.935 42.059 -0.063 0.000 1.119 269 L HN 0.648 nan 8.230 nan 0.000 0.464 270 M N 4.391 123.925 119.600 -0.110 0.000 2.572 270 M HA 0.762 5.242 4.480 -0.000 0.000 0.299 270 M C -0.909 175.370 176.300 -0.036 0.000 1.205 270 M CA -0.714 54.525 55.300 -0.102 0.000 0.876 270 M CB 2.276 34.793 32.600 -0.139 0.000 1.728 270 M HN 0.695 nan 8.290 nan 0.000 0.458 271 A N 0.616 123.420 122.820 -0.026 0.000 2.422 271 A HA 0.557 4.877 4.320 -0.000 0.000 0.302 271 A C -1.868 175.752 177.584 0.059 0.000 1.041 271 A CA -0.551 51.500 52.037 0.023 0.000 0.708 271 A CB 1.057 20.080 19.000 0.038 0.000 1.257 271 A HN 0.991 nan 8.150 nan 0.000 0.414 272 H N 1.490 120.534 119.070 -0.043 0.000 2.556 272 H HA 0.576 5.132 4.556 -0.000 0.000 0.310 272 H C 0.288 175.588 175.328 -0.047 0.000 1.057 272 H CA -0.068 55.955 56.048 -0.042 0.000 1.264 272 H CB 1.003 30.754 29.762 -0.019 0.000 1.404 272 H HN 0.859 nan 8.280 nan 0.000 0.462 273 G N 3.813 112.670 108.800 0.096 0.000 2.714 273 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 273 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 273 G C -1.486 173.297 174.900 -0.194 0.000 1.308 273 G CA -0.965 44.025 45.100 -0.182 0.000 0.964 273 G HN 0.672 nan 8.290 nan 0.000 0.484 274 R N 0.214 120.416 120.500 -0.497 0.000 2.536 274 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 274 R C -1.928 174.235 176.300 -0.228 0.000 1.113 274 R CA -0.723 55.232 56.100 -0.241 0.000 0.948 274 R CB 1.720 31.886 30.300 -0.223 0.000 1.237 274 R HN 0.485 nan 8.270 nan 0.000 0.441 275 L N 4.546 125.744 121.223 -0.040 0.000 2.265 275 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 275 L C 0.190 176.920 176.870 -0.233 0.000 1.033 275 L CA -0.298 54.511 54.840 -0.051 0.000 0.814 275 L CB 1.201 43.247 42.059 -0.022 0.000 1.203 275 L HN 0.891 nan 8.230 nan 0.000 0.423 276 G N 2.337 110.980 108.800 -0.262 0.000 2.547 276 G HA2 0.209 4.168 3.960 -0.000 0.000 0.291 276 G HA3 0.209 4.168 3.960 -0.000 0.000 0.291 276 G C 0.237 174.922 174.900 -0.357 0.000 1.211 276 G CA -0.448 44.431 45.100 -0.369 0.000 0.950 276 G HN 0.642 nan 8.290 nan 0.000 0.504 277 F N 0.104 119.969 119.950 -0.143 0.000 2.333 277 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 277 F C 2.438 178.178 175.800 -0.101 0.000 1.083 277 F CA 1.216 59.126 58.000 -0.151 0.000 1.395 277 F CB 0.002 38.895 39.000 -0.179 0.000 1.056 277 F HN 0.451 nan 8.300 nan 0.000 0.529 278 D N -0.907 119.530 120.400 0.062 0.000 2.349 278 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 278 D C 1.974 178.268 176.300 -0.009 0.000 1.029 278 D CA 0.949 54.966 54.000 0.028 0.000 0.879 278 D CB -0.338 40.477 40.800 0.025 0.000 0.906 278 D HN 0.342 nan 8.370 nan 0.000 0.528 279 G N -0.195 108.581 108.800 -0.040 0.000 2.175 279 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 279 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 279 G C 0.112 174.970 174.900 -0.071 0.000 0.982 279 G CA 0.052 45.125 45.100 -0.046 0.000 0.641 279 G HN 0.470 nan 8.290 nan 0.000 0.527 280 Q N -0.642 119.088 119.800 -0.116 0.000 2.259 280 Q HA 0.570 4.909 4.340 -0.000 0.000 0.246 280 Q C -0.922 174.887 176.000 -0.319 0.000 0.920 280 Q CA -0.678 54.995 55.803 -0.216 0.000 0.895 280 Q CB 1.402 29.976 28.738 -0.273 0.000 1.220 280 Q HN 0.377 nan 8.270 nan 0.000 0.439 281 Y N 2.815 122.844 120.300 -0.452 0.000 2.328 281 Y HA 0.280 4.829 4.550 -0.000 0.000 0.336 281 Y C -1.068 174.564 175.900 -0.447 0.000 0.960 281 Y CA -0.640 57.230 58.100 -0.384 0.000 1.134 281 Y CB 0.795 39.134 38.460 -0.202 0.000 1.166 281 Y HN 0.598 nan 8.280 nan 0.000 0.464 282 H N 4.399 123.030 119.070 -0.731 0.000 2.621 282 H HA 0.491 5.047 4.556 -0.000 0.000 0.360 282 H C -1.084 173.760 175.328 -0.806 0.000 1.163 282 H CA -0.951 54.771 56.048 -0.544 0.000 1.194 282 H CB 2.278 31.838 29.762 -0.336 0.000 1.649 282 H HN 0.775 nan 8.280 nan 0.000 0.532 283 E N 1.392 121.415 120.200 -0.295 0.000 2.343 283 E HA 0.358 4.707 4.350 -0.000 0.000 0.278 283 E C -1.483 175.061 176.600 -0.092 0.000 0.910 283 E CA -0.819 55.450 56.400 -0.220 0.000 0.757 283 E CB 2.320 32.009 29.700 -0.018 0.000 1.218 283 E HN 0.329 nan 8.360 nan 0.000 0.435 284 K N 2.887 123.242 120.400 -0.075 0.000 2.507 284 K HA 0.275 4.595 4.320 -0.000 0.000 0.252 284 K C -1.482 175.121 176.600 0.005 0.000 0.943 284 K CA -0.578 55.686 56.287 -0.038 0.000 0.808 284 K CB 1.222 33.685 32.500 -0.060 0.000 1.142 284 K HN 0.372 nan 8.250 nan 0.000 0.426 285 D N 3.949 124.353 120.400 0.007 0.000 2.424 285 D HA 0.096 4.735 4.640 -0.000 0.000 0.244 285 D C 0.207 176.514 176.300 0.012 0.000 1.134 285 D CA 0.154 54.162 54.000 0.012 0.000 0.881 285 D CB 0.768 41.572 40.800 0.006 0.000 1.191 285 D HN 0.433 nan 8.370 nan 0.000 0.445 286 L N 1.280 122.514 121.223 0.018 0.000 2.439 286 L HA 0.120 4.460 4.340 -0.000 0.000 0.261 286 L C 0.902 177.779 176.870 0.011 0.000 1.153 286 L CA -0.580 54.271 54.840 0.018 0.000 0.808 286 L CB 0.473 42.551 42.059 0.031 0.000 1.126 286 L HN 0.232 nan 8.230 nan 0.000 0.460 287 D N 0.732 121.130 120.400 -0.003 0.000 2.551 287 D HA 0.086 4.726 4.640 -0.000 0.000 0.223 287 D C 1.119 177.425 176.300 0.009 0.000 1.144 287 D CA -0.260 53.737 54.000 -0.005 0.000 1.025 287 D CB 0.588 41.377 40.800 -0.019 0.000 1.085 287 D HN 0.365 nan 8.370 nan 0.000 0.506 288 V N 1.121 121.064 119.914 0.049 0.000 2.568 288 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 288 V C 1.908 178.057 176.094 0.092 0.000 1.072 288 V CA 1.950 64.329 62.300 0.131 0.000 1.084 288 V CB -1.224 30.656 31.823 0.095 0.000 0.676 288 V HN 0.349 nan 8.190 nan 0.000 0.469 289 T N 0.493 115.071 114.554 0.040 0.000 2.737 289 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 289 T C 1.844 176.561 174.700 0.029 0.000 1.040 289 T CA 2.489 64.608 62.100 0.032 0.000 1.142 289 T CB -0.513 68.363 68.868 0.013 0.000 0.861 289 T HN 0.697 nan 8.240 nan 0.000 0.456 290 T N 1.033 115.588 114.554 0.003 0.000 3.021 290 T HA 0.213 4.563 4.350 -0.000 0.000 0.245 290 T C 1.775 176.439 174.700 -0.061 0.000 1.028 290 T CA -0.010 62.078 62.100 -0.020 0.000 1.139 290 T CB -0.202 68.646 68.868 -0.033 0.000 0.884 290 T HN 0.058 nan 8.240 nan 0.000 0.457 291 L N 0.578 121.729 121.223 -0.121 0.000 2.046 291 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 291 L C 0.511 177.070 176.870 -0.517 0.000 1.077 291 L CA 1.827 56.463 54.840 -0.340 0.000 0.747 291 L CB -0.422 41.387 42.059 -0.416 0.000 0.896 291 L HN 0.217 nan 8.230 nan 0.000 0.432 292 F N -0.335 119.565 119.950 -0.082 0.000 2.908 292 F HA 0.195 4.722 4.527 -0.000 0.000 0.328 292 F C 1.665 177.562 175.800 0.162 0.000 1.211 292 F CA -0.321 57.653 58.000 -0.044 0.000 1.291 292 F CB -0.389 38.415 39.000 -0.327 0.000 0.962 292 F HN 0.172 nan 8.300 nan 0.000 0.505 293 E N -0.982 119.346 120.200 0.214 0.000 2.171 293 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 293 E C 0.340 177.044 176.600 0.174 0.000 0.997 293 E CA 1.691 58.183 56.400 0.152 0.000 0.810 293 E CB -0.205 29.539 29.700 0.074 0.000 0.738 293 E HN 0.266 nan 8.360 nan 0.000 0.467 294 D N -0.330 120.221 120.400 0.251 0.000 2.328 294 D HA 0.072 4.711 4.640 -0.000 0.000 0.226 294 D C -0.820 175.462 176.300 -0.030 0.000 1.066 294 D CA 0.301 54.349 54.000 0.080 0.000 0.861 294 D CB -0.129 40.660 40.800 -0.019 0.000 0.912 294 D HN 0.225 nan 8.370 nan 0.000 0.521 295 W N -0.099 121.213 121.300 0.020 0.000 2.689 295 W HA 0.300 4.959 4.660 -0.000 0.000 0.340 295 W C 1.274 177.717 176.519 -0.126 0.000 1.060 295 W CA -1.042 56.274 57.345 -0.048 0.000 1.218 295 W CB 1.092 30.528 29.460 -0.040 0.000 1.410 295 W HN -0.316 nan 8.180 nan 0.000 0.528 296 V N -0.422 119.491 119.914 -0.000 0.000 3.431 296 V HA 0.669 4.789 4.120 -0.000 0.000 0.253 296 V C 0.414 176.336 176.094 -0.286 0.000 1.184 296 V CA 0.620 62.855 62.300 -0.108 0.000 1.104 296 V CB -0.355 31.412 31.823 -0.094 0.000 0.799 296 V HN 0.550 nan 8.190 nan 0.000 0.462 297 A N 1.945 124.497 122.820 -0.447 0.000 2.488 297 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 297 A C -1.243 175.901 177.584 -0.733 0.000 1.044 297 A CA -0.414 51.160 52.037 -0.773 0.000 0.693 297 A CB 1.226 19.396 19.000 -1.384 0.000 1.272 297 A HN 0.626 nan 8.150 nan 0.000 0.402 298 N N 1.028 119.045 118.700 -1.137 0.000 2.452 298 N HA 0.584 5.324 4.740 -0.000 0.000 0.277 298 N C -1.874 172.798 175.510 -1.395 0.000 1.078 298 N CA -0.309 52.034 53.050 -1.179 0.000 0.947 298 N CB 1.332 38.894 38.487 -1.542 0.000 1.655 298 N HN 0.479 nan 8.380 nan 0.000 0.490 299 Y N -0.795 119.115 120.300 -0.649 0.000 2.588 299 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 299 Y C -2.523 173.220 175.900 -0.262 0.000 1.065 299 Y CA -1.928 55.904 58.100 -0.447 0.000 1.038 299 Y CB 1.953 40.171 38.460 -0.404 0.000 1.297 299 Y HN 0.330 nan 8.280 nan 0.000 0.467 300 P HA 0.172 nan 4.420 nan 0.000 0.276 300 P C 0.555 178.049 177.300 0.324 0.000 1.244 300 P CA -0.164 62.995 63.100 0.098 0.000 0.801 300 P CB 0.874 32.543 31.700 -0.052 0.000 1.006 301 G N 0.458 109.476 108.800 0.363 0.000 2.776 301 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.209 301 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.209 301 G C 0.756 175.845 174.900 0.314 0.000 1.145 301 G CA 0.366 45.701 45.100 0.392 0.000 0.791 301 G HN 0.424 nan 8.290 nan 0.000 0.530 302 V N -1.003 119.033 119.914 0.202 0.000 0.421 302 V HA -0.267 3.853 4.120 -0.000 0.000 0.092 302 V C 2.065 178.163 176.094 0.006 0.000 2.633 302 V CA 1.640 63.960 62.300 0.033 0.000 3.758 302 V CB -1.773 30.020 31.823 -0.050 0.000 1.024 302 V HN 0.816 nan 8.190 nan 0.000 1.077 303 G N -0.067 108.827 108.800 0.156 0.000 2.594 303 G HA2 0.474 4.434 3.960 -0.000 0.000 0.243 303 G HA3 0.474 4.434 3.960 -0.000 0.000 0.243 303 G C 0.589 175.683 174.900 0.323 0.000 1.229 303 G CA 0.367 45.638 45.100 0.286 0.000 0.843 303 G HN 1.287 nan 8.290 nan 0.000 0.578 304 G N -0.754 108.244 108.800 0.330 0.000 2.559 304 G HA2 0.500 4.460 3.960 -0.000 0.000 0.235 304 G HA3 0.500 4.460 3.960 -0.000 0.000 0.235 304 G C 0.536 175.635 174.900 0.332 0.000 1.266 304 G CA 0.354 45.642 45.100 0.313 0.000 0.847 304 G HN 0.868 nan 8.290 nan 0.000 0.583 305 G N -1.185 107.780 108.800 0.274 0.000 2.491 305 G HA2 0.538 4.498 3.960 -0.000 0.000 0.327 305 G HA3 0.538 4.498 3.960 -0.000 0.000 0.327 305 G C -0.628 174.249 174.900 -0.038 0.000 1.189 305 G CA -0.147 44.937 45.100 -0.027 0.000 0.956 305 G HN 0.855 nan 8.290 nan 0.000 0.491 306 S N -1.163 114.516 115.700 -0.036 0.000 2.542 306 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 306 S C -1.437 173.269 174.600 0.177 0.000 1.089 306 S CA -0.651 57.611 58.200 0.103 0.000 0.961 306 S CB 1.170 64.464 63.200 0.156 0.000 1.062 306 S HN 0.537 nan 8.310 nan 0.000 0.483 307 F N 5.346 125.347 119.950 0.085 0.000 2.404 307 F HA 0.686 5.213 4.527 -0.000 0.000 0.358 307 F C -0.760 175.129 175.800 0.149 0.000 1.120 307 F CA -0.429 57.648 58.000 0.129 0.000 1.144 307 F CB 0.130 39.183 39.000 0.088 0.000 1.133 307 F HN 0.423 nan 8.300 nan 0.000 0.495 308 I N 5.360 125.684 120.570 -0.410 0.000 2.656 308 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 308 I C -0.957 174.939 176.117 -0.367 0.000 1.144 308 I CA -1.087 59.956 61.300 -0.428 0.000 1.038 308 I CB 1.914 39.472 38.000 -0.736 0.000 1.244 308 I HN 0.410 nan 8.210 nan 0.000 0.420 309 D N 5.184 125.383 120.400 -0.336 0.000 2.755 309 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 309 D C 1.176 177.372 176.300 -0.174 0.000 1.211 309 D CA 1.786 55.683 54.000 -0.171 0.000 0.663 309 D CB -0.893 39.874 40.800 -0.056 0.000 0.983 309 D HN 1.174 nan 8.370 nan 0.000 0.407 310 G N -0.204 108.379 108.800 -0.362 0.000 2.184 310 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 310 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 310 G C 0.311 175.180 174.900 -0.053 0.000 0.975 310 G CA 0.706 45.770 45.100 -0.059 0.000 0.642 310 G HN 0.774 nan 8.290 nan 0.000 0.536 311 R N -1.107 119.228 120.500 -0.274 0.000 2.837 311 R HA 0.787 5.127 4.340 -0.000 0.000 0.271 311 R C -1.047 175.130 176.300 -0.205 0.000 0.993 311 R CA -0.838 55.149 56.100 -0.188 0.000 0.931 311 R CB 2.308 32.401 30.300 -0.345 0.000 1.206 311 R HN 0.441 nan 8.270 nan 0.000 0.474 312 V N 1.891 121.681 119.914 -0.206 0.000 2.465 312 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 312 V C -1.368 174.383 176.094 -0.572 0.000 1.045 312 V CA -0.582 61.589 62.300 -0.216 0.000 0.938 312 V CB 0.574 32.318 31.823 -0.133 0.000 0.986 312 V HN 0.668 nan 8.190 nan 0.000 0.467 313 W N 6.336 127.380 121.300 -0.427 0.000 2.475 313 W HA 0.679 5.339 4.660 -0.000 0.000 0.317 313 W C -0.871 175.395 176.519 -0.423 0.000 1.046 313 W CA -0.638 56.519 57.345 -0.313 0.000 1.215 313 W CB 1.277 30.620 29.460 -0.196 0.000 1.335 313 W HN 0.367 nan 8.180 nan 0.000 0.471 314 F N 2.154 122.201 119.950 0.162 0.000 2.529 314 F HA 0.388 4.915 4.527 -0.000 0.000 0.320 314 F C 0.618 176.519 175.800 0.168 0.000 1.118 314 F CA -1.378 56.709 58.000 0.146 0.000 0.915 314 F CB 1.653 40.689 39.000 0.059 0.000 1.161 314 F HN 0.224 nan 8.300 nan 0.000 0.445 315 S N 2.202 118.143 115.700 0.402 0.000 2.564 315 S HA 0.751 5.221 4.470 -0.000 0.000 0.278 315 S C -0.632 174.156 174.600 0.314 0.000 1.333 315 S CA -0.489 57.900 58.200 0.316 0.000 1.048 315 S CB 1.147 64.524 63.200 0.294 0.000 0.900 315 S HN 0.431 nan 8.310 nan 0.000 0.505 316 V N 3.439 123.519 119.914 0.277 0.000 3.078 316 V HA 0.780 4.899 4.120 -0.000 0.000 0.311 316 V C -1.207 175.091 176.094 0.341 0.000 1.138 316 V CA -0.816 61.621 62.300 0.229 0.000 1.007 316 V CB 1.957 33.819 31.823 0.065 0.000 1.045 316 V HN 1.065 nan 8.190 nan 0.000 0.432 317 Y N 0.464 120.820 120.300 0.092 0.000 2.656 317 Y HA 0.978 5.528 4.550 -0.000 0.000 0.334 317 Y C -0.290 175.763 175.900 0.255 0.000 1.179 317 Y CA -0.417 57.827 58.100 0.240 0.000 1.050 317 Y CB 1.448 40.054 38.460 0.244 0.000 1.308 317 Y HN 1.129 nan 8.280 nan 0.000 0.456 318 G N -0.386 108.613 108.800 0.331 0.000 2.399 318 G HA2 0.495 4.455 3.960 -0.000 0.000 0.256 318 G HA3 0.495 4.455 3.960 -0.000 0.000 0.256 318 G C -1.294 173.788 174.900 0.303 0.000 1.236 318 G CA -0.242 44.951 45.100 0.155 0.000 0.914 318 G HN 1.408 nan 8.290 nan 0.000 0.482 319 G N -0.407 108.413 108.800 0.033 0.000 2.461 319 G HA2 0.649 4.608 3.960 -0.000 0.000 0.323 319 G HA3 0.649 4.608 3.960 -0.000 0.000 0.323 319 G C -0.355 174.452 174.900 -0.155 0.000 1.229 319 G CA -0.647 44.484 45.100 0.052 0.000 0.941 319 G HN 0.599 nan 8.290 nan 0.000 0.477 320 L N 1.273 122.328 121.223 -0.280 0.000 2.395 320 L HA 0.346 4.686 4.340 -0.000 0.000 0.269 320 L C 0.642 177.401 176.870 -0.185 0.000 1.133 320 L CA -0.703 53.884 54.840 -0.422 0.000 0.812 320 L CB 1.169 42.940 42.059 -0.480 0.000 1.125 320 L HN 0.343 nan 8.230 nan 0.000 0.452 321 K N 2.963 123.267 120.400 -0.161 0.000 2.379 321 K HA 0.185 4.504 4.320 -0.000 0.000 0.284 321 K C -2.285 174.275 176.600 -0.067 0.000 1.044 321 K CA -1.563 54.682 56.287 -0.070 0.000 0.974 321 K CB 0.353 32.828 32.500 -0.042 0.000 0.962 321 K HN 0.238 nan 8.250 nan 0.000 0.474 322 P HA -0.045 nan 4.420 nan 0.000 0.265 322 P C -0.615 176.669 177.300 -0.028 0.000 1.193 322 P CA 0.484 63.570 63.100 -0.024 0.000 0.765 322 P CB 0.335 32.035 31.700 0.001 0.000 0.823 323 N N -1.621 117.060 118.700 -0.032 0.000 2.900 323 N HA -0.194 4.545 4.740 -0.000 0.000 0.240 323 N C -0.051 175.439 175.510 -0.034 0.000 0.953 323 N CA 0.790 53.822 53.050 -0.029 0.000 0.950 323 N CB -1.393 37.084 38.487 -0.017 0.000 1.102 323 N HN 0.595 nan 8.380 nan 0.000 0.593 324 S N -0.039 115.632 115.700 -0.048 0.000 2.600 324 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 324 S C -1.452 173.116 174.600 -0.053 0.000 1.325 324 S CA -1.069 57.103 58.200 -0.048 0.000 1.002 324 S CB 1.368 64.529 63.200 -0.065 0.000 0.921 324 S HN -0.193 nan 8.310 nan 0.000 0.554 325 P HA -0.083 nan 4.420 nan 0.000 0.215 325 P C 1.603 178.871 177.300 -0.053 0.000 1.157 325 P CA 1.589 64.667 63.100 -0.037 0.000 0.874 325 P CB -0.163 31.523 31.700 -0.022 0.000 0.790 326 S N -0.729 114.928 115.700 -0.071 0.000 2.370 326 S HA -0.215 4.254 4.470 -0.000 0.000 0.226 326 S C 1.797 176.317 174.600 -0.134 0.000 1.033 326 S CA 1.794 59.932 58.200 -0.103 0.000 1.011 326 S CB -1.237 61.865 63.200 -0.164 0.000 0.852 326 S HN 0.262 nan 8.310 nan 0.000 0.457 327 D N 0.849 121.161 120.400 -0.147 0.000 2.117 327 D HA -0.080 4.559 4.640 -0.000 0.000 0.197 327 D C 1.965 178.214 176.300 -0.086 0.000 0.987 327 D CA 1.522 55.445 54.000 -0.128 0.000 0.829 327 D CB -0.418 40.315 40.800 -0.113 0.000 0.961 327 D HN 0.290 nan 8.370 nan 0.000 0.460 328 T N -0.436 114.077 114.554 -0.068 0.000 2.684 328 T HA -0.137 4.212 4.350 -0.000 0.000 0.267 328 T C 2.108 176.776 174.700 -0.053 0.000 1.036 328 T CA 1.326 63.396 62.100 -0.050 0.000 1.148 328 T CB -0.519 68.326 68.868 -0.039 0.000 0.863 328 T HN -0.001 nan 8.240 nan 0.000 0.436 329 V N 1.571 121.451 119.914 -0.056 0.000 2.568 329 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 329 V C 2.527 178.580 176.094 -0.070 0.000 1.072 329 V CA 1.463 63.730 62.300 -0.055 0.000 1.084 329 V CB -0.525 31.268 31.823 -0.049 0.000 0.676 329 V HN 0.474 nan 8.190 nan 0.000 0.469 330 Q N -0.390 119.359 119.800 -0.085 0.000 2.424 330 Q HA 0.075 4.414 4.340 -0.000 0.000 0.204 330 Q C 0.688 176.623 176.000 -0.109 0.000 0.933 330 Q CA -0.014 55.722 55.803 -0.112 0.000 0.929 330 Q CB 0.056 28.716 28.738 -0.129 0.000 1.037 330 Q HN 0.700 nan 8.270 nan 0.000 0.511 331 E N 0.433 120.588 120.200 -0.074 0.000 2.585 331 E HA 0.070 4.420 4.350 -0.000 0.000 0.252 331 E C 0.763 177.338 176.600 -0.042 0.000 0.981 331 E CA 0.679 57.047 56.400 -0.052 0.000 0.943 331 E CB 0.028 29.706 29.700 -0.037 0.000 0.923 331 E HN 0.438 nan 8.360 nan 0.000 0.486 332 G N 3.610 112.393 108.800 -0.027 0.000 2.184 332 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 332 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 332 G C 0.149 175.086 174.900 0.062 0.000 0.975 332 G CA 0.163 45.277 45.100 0.024 0.000 0.642 332 G HN 0.456 nan 8.290 nan 0.000 0.536 333 K N 0.240 120.602 120.400 -0.064 0.000 2.276 333 K HA 0.591 4.911 4.320 -0.000 0.000 0.283 333 K C -0.126 176.339 176.600 -0.225 0.000 1.044 333 K CA -0.260 55.938 56.287 -0.149 0.000 0.944 333 K CB 0.612 32.995 32.500 -0.196 0.000 1.012 333 K HN 0.628 nan 8.250 nan 0.000 0.472 334 Y N -1.392 118.766 120.300 -0.237 0.000 2.689 334 Y HA 0.670 5.220 4.550 -0.000 0.000 0.333 334 Y C -1.777 174.102 175.900 -0.034 0.000 1.208 334 Y CA -1.337 56.673 58.100 -0.151 0.000 1.055 334 Y CB 1.154 39.624 38.460 0.016 0.000 1.304 334 Y HN 0.217 nan 8.280 nan 0.000 0.455 335 V N 2.958 122.921 119.914 0.081 0.000 2.932 335 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 335 V C -1.709 174.330 176.094 -0.090 0.000 1.147 335 V CA -0.931 61.244 62.300 -0.208 0.000 0.951 335 V CB 1.969 33.569 31.823 -0.372 0.000 1.031 335 V HN 0.805 nan 8.190 nan 0.000 0.426 336 I N 6.843 127.303 120.570 -0.183 0.000 2.362 336 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 336 I C -1.422 174.554 176.117 -0.235 0.000 0.994 336 I CA -0.586 60.689 61.300 -0.043 0.000 1.158 336 I CB 1.661 39.711 38.000 0.083 0.000 1.315 336 I HN 0.538 nan 8.210 nan 0.000 0.451 337 Y N 6.178 126.536 120.300 0.097 0.000 2.328 337 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 337 Y C 0.180 176.200 175.900 0.201 0.000 0.966 337 Y CA -1.090 56.940 58.100 -0.116 0.000 1.136 337 Y CB 1.093 39.055 38.460 -0.830 0.000 1.170 337 Y HN 0.337 nan 8.280 nan 0.000 0.470 338 K N 2.833 123.462 120.400 0.382 0.000 2.090 338 K HA 0.495 4.814 4.320 -0.000 0.000 0.249 338 K C 0.154 177.009 176.600 0.425 0.000 0.995 338 K CA -0.910 55.597 56.287 0.367 0.000 0.914 338 K CB 1.037 33.668 32.500 0.218 0.000 1.057 338 K HN 0.534 nan 8.250 nan 0.000 0.462 339 R N 0.523 121.207 120.500 0.307 0.000 2.528 339 R HA 0.074 4.414 4.340 -0.000 0.000 0.271 339 R C 1.276 177.706 176.300 0.217 0.000 1.056 339 R CA -0.396 55.844 56.100 0.235 0.000 1.117 339 R CB -0.073 30.313 30.300 0.143 0.000 1.085 339 R HN 0.608 nan 8.270 nan 0.000 0.530 340 Y N 2.205 122.560 120.300 0.092 0.000 1.940 340 Y HA -0.307 4.243 4.550 -0.000 0.000 0.250 340 Y C 0.666 176.605 175.900 0.065 0.000 1.132 340 Y CA 2.114 60.257 58.100 0.072 0.000 1.079 340 Y CB -0.049 38.445 38.460 0.058 0.000 0.940 340 Y HN 0.460 nan 8.280 nan 0.000 0.490 341 N N 0.874 119.348 118.700 -0.376 0.000 2.541 341 N HA 0.122 4.862 4.740 -0.000 0.000 0.297 341 N C -1.429 174.005 175.510 -0.127 0.000 1.503 341 N CA 0.146 52.950 53.050 -0.410 0.000 0.919 341 N CB 0.148 38.315 38.487 -0.535 0.000 1.305 341 N HN 0.294 nan 8.380 nan 0.000 0.501 342 D N 0.205 120.584 120.400 -0.036 0.000 2.552 342 D HA 0.014 4.654 4.640 -0.000 0.000 0.285 342 D C -0.598 175.723 176.300 0.036 0.000 1.206 342 D CA -0.238 53.770 54.000 0.012 0.000 0.826 342 D CB 0.449 41.275 40.800 0.043 0.000 1.179 342 D HN -0.051 nan 8.370 nan 0.000 0.508 343 T N 1.065 115.629 114.554 0.017 0.000 2.888 343 T HA 0.074 4.423 4.350 -0.000 0.000 0.301 343 T C 0.439 175.163 174.700 0.040 0.000 1.001 343 T CA -0.277 61.843 62.100 0.034 0.000 1.147 343 T CB 0.021 68.898 68.868 0.016 0.000 0.931 343 T HN 0.454 nan 8.240 nan 0.000 0.541 344 c N 9.797 128.430 118.600 0.056 0.000 2.627 344 c HA 0.411 4.980 4.570 -0.000 0.000 0.404 344 c C -0.326 173.787 174.090 0.038 0.000 1.340 344 c CA -1.678 54.682 56.329 0.052 0.000 1.758 344 c CB 0.104 42.649 42.510 0.059 0.000 2.501 344 c HN 0.836 nan 8.230 nan 0.000 0.588 345 P HA 0.023 nan 4.420 nan 0.000 0.229 345 P C 0.069 177.378 177.300 0.015 0.000 1.160 345 P CA 0.652 63.761 63.100 0.015 0.000 0.777 345 P CB -0.054 31.648 31.700 0.004 0.000 0.814 346 D N 1.510 121.931 120.400 0.035 0.000 2.449 346 D HA 0.001 4.641 4.640 -0.000 0.000 0.236 346 D C 0.785 177.124 176.300 0.065 0.000 1.149 346 D CA 0.585 54.620 54.000 0.058 0.000 0.878 346 D CB 0.484 41.396 40.800 0.187 0.000 1.198 346 D HN 0.019 nan 8.370 nan 0.000 0.446 347 E N 1.288 121.524 120.200 0.059 0.000 2.415 347 E HA -0.074 4.276 4.350 -0.000 0.000 0.262 347 E C 1.079 177.726 176.600 0.079 0.000 1.038 347 E CA -0.084 56.350 56.400 0.056 0.000 0.921 347 E CB 0.724 30.450 29.700 0.042 0.000 0.950 347 E HN 0.259 nan 8.360 nan 0.000 0.438 348 Q N 2.397 122.225 119.800 0.046 0.000 2.077 348 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 348 Q C 1.423 177.430 176.000 0.013 0.000 0.989 348 Q CA 2.381 58.203 55.803 0.031 0.000 0.853 348 Q CB -0.408 28.347 28.738 0.028 0.000 0.907 348 Q HN 0.611 nan 8.270 nan 0.000 0.418 349 D N -0.828 119.586 120.400 0.024 0.000 2.149 349 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 349 D C 1.824 178.123 176.300 -0.001 0.000 0.990 349 D CA 1.156 55.158 54.000 0.003 0.000 0.839 349 D CB -0.731 40.082 40.800 0.021 0.000 0.948 349 D HN 0.292 nan 8.370 nan 0.000 0.460 350 Y N 1.065 121.327 120.300 -0.062 0.000 2.163 350 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 350 Y C 2.302 178.144 175.900 -0.096 0.000 1.136 350 Y CA 1.544 59.603 58.100 -0.069 0.000 1.147 350 Y CB -0.242 38.186 38.460 -0.053 0.000 0.987 350 Y HN -0.062 nan 8.280 nan 0.000 0.509 351 Q N -0.032 119.719 119.800 -0.081 0.000 2.096 351 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 351 Q C 2.335 178.171 176.000 -0.274 0.000 0.982 351 Q CA 2.204 57.901 55.803 -0.177 0.000 0.850 351 Q CB -0.268 28.434 28.738 -0.060 0.000 0.901 351 Q HN 0.561 nan 8.270 nan 0.000 0.422 352 I N 0.186 120.605 120.570 -0.252 0.000 2.226 352 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 352 I C 2.642 178.460 176.117 -0.498 0.000 1.100 352 I CA 1.118 62.154 61.300 -0.439 0.000 1.374 352 I CB -0.282 37.513 38.000 -0.341 0.000 1.057 352 I HN 0.169 nan 8.210 nan 0.000 0.413 353 R N 0.411 120.693 120.500 -0.365 0.000 2.075 353 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 353 R C 2.404 178.506 176.300 -0.331 0.000 1.126 353 R CA 1.291 57.201 56.100 -0.317 0.000 0.963 353 R CB 0.032 30.171 30.300 -0.268 0.000 0.858 353 R HN 0.153 nan 8.270 nan 0.000 0.435 354 M N 0.188 119.520 119.600 -0.447 0.000 2.086 354 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 354 M C 2.401 178.557 176.300 -0.241 0.000 1.067 354 M CA 1.710 56.778 55.300 -0.387 0.000 1.116 354 M CB -1.215 31.082 32.600 -0.505 0.000 1.348 354 M HN 0.253 nan 8.290 nan 0.000 0.407 355 A N 0.350 123.017 122.820 -0.254 0.000 1.883 355 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 355 A C 2.306 179.975 177.584 0.142 0.000 1.186 355 A CA 1.959 53.964 52.037 -0.054 0.000 0.624 355 A CB -0.634 18.369 19.000 0.006 0.000 0.822 355 A HN 0.494 nan 8.150 nan 0.000 0.444 356 K N 0.206 120.582 120.400 -0.041 0.000 2.063 356 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 356 K C 2.418 179.121 176.600 0.172 0.000 1.048 356 K CA 1.732 58.072 56.287 0.088 0.000 0.928 356 K CB -0.253 32.180 32.500 -0.112 0.000 0.713 356 K HN 0.685 nan 8.250 nan 0.000 0.442 357 S N 0.784 116.507 115.700 0.038 0.000 2.423 357 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 357 S C 2.043 176.691 174.600 0.079 0.000 1.014 357 S CA 1.375 59.600 58.200 0.042 0.000 0.965 357 S CB -0.387 62.795 63.200 -0.030 0.000 0.785 357 S HN 0.326 nan 8.310 nan 0.000 0.495 358 S N 0.608 116.348 115.700 0.066 0.000 2.440 358 S HA -0.135 4.334 4.470 -0.000 0.000 0.238 358 S C 1.483 176.044 174.600 -0.064 0.000 1.010 358 S CA 0.820 59.026 58.200 0.012 0.000 0.972 358 S CB -1.022 62.208 63.200 0.049 0.000 0.774 358 S HN 0.675 nan 8.310 nan 0.000 0.501 359 Y N 1.469 121.835 120.300 0.110 0.000 2.519 359 Y HA 0.316 4.866 4.550 -0.000 0.000 0.287 359 Y C 1.321 177.283 175.900 0.103 0.000 1.128 359 Y CA 0.392 58.557 58.100 0.109 0.000 1.282 359 Y CB 0.129 38.644 38.460 0.092 0.000 1.027 359 Y HN 0.225 nan 8.280 nan 0.000 0.551 360 K N 1.319 121.844 120.400 0.208 0.000 3.022 360 K HA 0.225 4.544 4.320 -0.000 0.000 0.178 360 K C -2.821 173.848 176.600 0.115 0.000 1.089 360 K CA -1.664 54.718 56.287 0.158 0.000 0.916 360 K CB 0.728 33.302 32.500 0.124 0.000 1.159 360 K HN -0.029 nan 8.250 nan 0.000 0.592 361 P HA -0.048 nan 4.420 nan 0.000 0.269 361 P C 0.847 178.163 177.300 0.026 0.000 1.215 361 P CA 0.208 63.343 63.100 0.058 0.000 0.780 361 P CB 1.047 32.780 31.700 0.056 0.000 0.898 362 G N 2.221 111.011 108.800 -0.017 0.000 2.450 362 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 362 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 362 G C 1.670 176.503 174.900 -0.112 0.000 1.130 362 G CA 0.707 45.784 45.100 -0.039 0.000 0.760 362 G HN 0.495 nan 8.290 nan 0.000 0.557 363 R N 0.236 120.597 120.500 -0.231 0.000 2.140 363 R HA -0.154 4.186 4.340 -0.000 0.000 0.250 363 R C 0.892 176.792 176.300 -0.666 0.000 1.150 363 R CA 1.445 57.230 56.100 -0.526 0.000 0.966 363 R CB -0.655 29.160 30.300 -0.809 0.000 0.869 363 R HN 0.357 nan 8.270 nan 0.000 0.445 364 F N -0.305 119.582 119.950 -0.105 0.000 2.923 364 F HA 0.397 4.924 4.527 -0.000 0.000 0.314 364 F C 1.193 176.988 175.800 -0.007 0.000 1.196 364 F CA -0.287 57.637 58.000 -0.126 0.000 1.320 364 F CB 0.623 39.417 39.000 -0.344 0.000 0.953 364 F HN 0.270 nan 8.300 nan 0.000 0.505 365 G N 0.536 109.394 108.800 0.096 0.000 2.321 365 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.287 365 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.287 365 G C 1.309 176.268 174.900 0.099 0.000 1.018 365 G CA 0.522 45.674 45.100 0.088 0.000 0.855 365 G HN 1.316 nan 8.290 nan 0.000 0.507 366 G N -1.869 106.996 108.800 0.108 0.000 2.176 366 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 366 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 366 G C 0.440 175.411 174.900 0.119 0.000 0.986 366 G CA 0.587 45.746 45.100 0.098 0.000 0.643 366 G HN 0.860 nan 8.290 nan 0.000 0.522 367 K N 0.934 121.435 120.400 0.168 0.000 2.368 367 K HA 0.242 4.562 4.320 -0.000 0.000 0.282 367 K C 0.756 177.459 176.600 0.171 0.000 1.035 367 K CA -0.547 55.843 56.287 0.172 0.000 0.973 367 K CB 0.957 33.620 32.500 0.271 0.000 0.957 367 K HN 0.464 nan 8.250 nan 0.000 0.474 368 R N 3.653 124.218 120.500 0.108 0.000 2.421 368 R HA 0.040 4.380 4.340 -0.000 0.000 0.305 368 R C -0.126 176.256 176.300 0.137 0.000 1.039 368 R CA -0.387 55.784 56.100 0.120 0.000 1.003 368 R CB 0.276 30.604 30.300 0.048 0.000 0.959 368 R HN 0.358 nan 8.270 nan 0.000 0.427 369 I N 4.724 125.426 120.570 0.219 0.000 2.322 369 I HA 0.102 4.272 4.170 -0.000 0.000 0.292 369 I C 0.202 176.478 176.117 0.265 0.000 1.060 369 I CA -0.045 61.413 61.300 0.263 0.000 1.309 369 I CB 0.595 38.769 38.000 0.289 0.000 1.415 369 I HN 0.605 nan 8.210 nan 0.000 0.492 370 Q N 4.908 124.850 119.800 0.237 0.000 2.309 370 Q HA 0.393 4.732 4.340 -0.000 0.000 0.264 370 Q C -0.628 175.630 176.000 0.429 0.000 1.008 370 Q CA -0.638 55.309 55.803 0.240 0.000 0.853 370 Q CB 1.695 30.405 28.738 -0.047 0.000 1.314 370 Q HN 0.483 nan 8.270 nan 0.000 0.448 371 Q N 1.789 121.792 119.800 0.338 0.000 2.267 371 Q HA 0.744 5.084 4.340 -0.000 0.000 0.255 371 Q C -1.652 174.552 176.000 0.340 0.000 0.923 371 Q CA 0.049 56.039 55.803 0.312 0.000 0.925 371 Q CB 1.337 30.166 28.738 0.151 0.000 1.195 371 Q HN 0.716 nan 8.270 nan 0.000 0.417 372 A N 3.907 126.938 122.820 0.352 0.000 2.552 372 A HA 0.867 5.186 4.320 -0.000 0.000 0.288 372 A C -1.405 176.309 177.584 0.218 0.000 1.193 372 A CA -0.721 51.502 52.037 0.310 0.000 0.713 372 A CB 1.285 20.524 19.000 0.398 0.000 1.305 372 A HN 0.683 nan 8.150 nan 0.000 0.424 373 I N 0.446 121.128 120.570 0.186 0.000 2.548 373 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 373 I C -1.524 174.673 176.117 0.134 0.000 1.103 373 I CA -0.496 60.923 61.300 0.198 0.000 1.049 373 I CB 1.951 40.093 38.000 0.237 0.000 1.232 373 I HN 0.502 nan 8.210 nan 0.000 0.429 374 L N 6.920 128.218 121.223 0.126 0.000 2.296 374 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 374 L C -0.037 176.757 176.870 -0.126 0.000 1.023 374 L CA 0.109 54.949 54.840 -0.000 0.000 0.812 374 L CB 1.588 43.678 42.059 0.053 0.000 1.223 374 L HN 0.667 nan 8.230 nan 0.000 0.421 375 S N 5.560 121.020 115.700 -0.400 0.000 2.482 375 S HA 0.851 5.321 4.470 -0.000 0.000 0.303 375 S C -0.565 173.714 174.600 -0.535 0.000 1.091 375 S CA -0.712 56.984 58.200 -0.839 0.000 1.057 375 S CB 1.188 63.301 63.200 -1.812 0.000 1.031 375 S HN 0.518 nan 8.310 nan 0.000 0.485 376 I N 1.385 121.677 120.570 -0.463 0.000 2.647 376 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 376 I C -0.503 175.509 176.117 -0.175 0.000 1.078 376 I CA -1.111 60.036 61.300 -0.255 0.000 1.048 376 I CB 2.305 40.167 38.000 -0.229 0.000 1.239 376 I HN 0.532 nan 8.210 nan 0.000 0.421 377 K N 4.036 124.385 120.400 -0.084 0.000 2.416 377 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 377 K C -0.921 175.729 176.600 0.083 0.000 1.037 377 K CA 0.027 56.303 56.287 -0.020 0.000 0.995 377 K CB 0.619 33.111 32.500 -0.013 0.000 0.938 377 K HN 0.365 nan 8.250 nan 0.000 0.475 378 V N 5.291 125.286 119.914 0.135 0.000 2.389 378 V HA 0.340 4.460 4.120 -0.000 0.000 0.264 378 V C 0.005 176.174 176.094 0.125 0.000 1.049 378 V CA 0.195 62.611 62.300 0.193 0.000 0.932 378 V CB 0.009 32.026 31.823 0.323 0.000 1.011 378 V HN 0.978 nan 8.190 nan 0.000 0.475 379 S N 2.616 118.357 115.700 0.070 0.000 2.672 379 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 379 S C 0.635 175.225 174.600 -0.016 0.000 1.171 379 S CA 0.200 58.416 58.200 0.028 0.000 0.817 379 S CB 1.622 64.833 63.200 0.019 0.000 1.150 379 S HN 0.420 nan 8.310 nan 0.000 0.478 380 T N 1.106 115.643 114.554 -0.029 0.000 2.977 380 T HA 0.124 4.474 4.350 -0.000 0.000 0.271 380 T C 0.416 175.059 174.700 -0.095 0.000 1.105 380 T CA 1.311 63.375 62.100 -0.060 0.000 1.116 380 T CB -0.740 68.095 68.868 -0.055 0.000 0.878 380 T HN 0.617 nan 8.240 nan 0.000 0.509 381 S N 1.843 117.497 115.700 -0.077 0.000 2.410 381 S HA 0.484 4.954 4.470 -0.000 0.000 0.304 381 S C -0.235 174.306 174.600 -0.100 0.000 1.095 381 S CA -0.614 57.532 58.200 -0.090 0.000 1.089 381 S CB 0.935 64.099 63.200 -0.059 0.000 0.968 381 S HN 0.343 nan 8.310 nan 0.000 0.480 382 L N 2.289 123.412 121.223 -0.165 0.000 2.439 382 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 382 L C 1.410 178.244 176.870 -0.061 0.000 1.179 382 L CA 0.171 54.853 54.840 -0.264 0.000 0.828 382 L CB 0.197 42.020 42.059 -0.394 0.000 1.106 382 L HN 0.964 nan 8.230 nan 0.000 0.467 383 G N 1.391 110.308 108.800 0.195 0.000 2.179 383 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.257 383 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.257 383 G C 0.200 175.151 174.900 0.085 0.000 1.010 383 G CA 0.222 45.451 45.100 0.216 0.000 0.736 383 G HN 0.709 nan 8.290 nan 0.000 0.513 384 E N 0.496 120.742 120.200 0.075 0.000 2.290 384 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 384 E C 0.604 177.196 176.600 -0.013 0.000 1.035 384 E CA 0.059 56.468 56.400 0.014 0.000 0.873 384 E CB 0.212 29.916 29.700 0.007 0.000 1.029 384 E HN 0.235 nan 8.360 nan 0.000 0.419 385 D N 3.459 123.837 120.400 -0.037 0.000 2.737 385 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 385 D C -2.494 173.744 176.300 -0.103 0.000 1.157 385 D CA 0.056 54.017 54.000 -0.065 0.000 0.694 385 D CB -0.344 40.419 40.800 -0.060 0.000 1.021 385 D HN 0.259 nan 8.370 nan 0.000 0.420 386 P HA 0.228 nan 4.420 nan 0.000 0.271 386 P C -0.688 176.501 177.300 -0.184 0.000 1.216 386 P CA -0.428 62.578 63.100 -0.156 0.000 0.771 386 P CB 1.214 32.827 31.700 -0.145 0.000 0.864 387 V N 4.667 124.448 119.914 -0.221 0.000 2.509 387 V HA 0.188 4.308 4.120 -0.000 0.000 0.289 387 V C -0.438 175.535 176.094 -0.201 0.000 1.026 387 V CA -0.614 61.568 62.300 -0.197 0.000 0.872 387 V CB 1.653 33.374 31.823 -0.170 0.000 1.017 387 V HN 0.359 nan 8.190 nan 0.000 0.436 388 L N 5.116 126.211 121.223 -0.214 0.000 2.278 388 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 388 L C 0.409 177.253 176.870 -0.044 0.000 1.072 388 L CA 1.026 55.755 54.840 -0.186 0.000 0.819 388 L CB 1.284 43.121 42.059 -0.370 0.000 1.176 388 L HN 0.694 nan 8.230 nan 0.000 0.435 389 T N 4.534 119.106 114.554 0.030 0.000 2.829 389 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 389 T C -0.608 174.171 174.700 0.131 0.000 0.990 389 T CA -0.381 61.766 62.100 0.079 0.000 1.028 389 T CB 1.355 70.291 68.868 0.113 0.000 0.951 389 T HN 0.321 nan 8.240 nan 0.000 0.460 390 V N 6.114 126.104 119.914 0.126 0.000 2.325 390 V HA 0.316 4.436 4.120 -0.000 0.000 0.280 390 V C -2.237 173.902 176.094 0.075 0.000 1.016 390 V CA -1.923 60.471 62.300 0.157 0.000 0.818 390 V CB 0.803 32.730 31.823 0.174 0.000 1.019 390 V HN 0.717 nan 8.190 nan 0.000 0.434 391 P HA 0.250 nan 4.420 nan 0.000 0.269 391 P C -2.702 174.591 177.300 -0.012 0.000 1.215 391 P CA -1.177 61.923 63.100 -0.001 0.000 0.780 391 P CB -0.053 31.625 31.700 -0.037 0.000 0.898 392 P HA 0.127 nan 4.420 nan 0.000 0.276 392 P C 0.158 177.420 177.300 -0.063 0.000 1.235 392 P CA -0.002 63.063 63.100 -0.059 0.000 0.772 392 P CB 0.233 31.891 31.700 -0.070 0.000 0.871 393 N N 0.761 119.394 118.700 -0.111 0.000 2.627 393 N HA -0.058 4.682 4.740 -0.000 0.000 0.196 393 N C 0.991 176.409 175.510 -0.152 0.000 1.268 393 N CA 0.710 53.670 53.050 -0.151 0.000 0.904 393 N CB -0.562 37.656 38.487 -0.448 0.000 1.016 393 N HN 0.491 nan 8.380 nan 0.000 0.448 394 T N -4.331 110.139 114.554 -0.141 0.000 3.081 394 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 394 T C 1.608 176.262 174.700 -0.078 0.000 1.100 394 T CA 0.103 62.093 62.100 -0.184 0.000 1.038 394 T CB 0.229 68.985 68.868 -0.186 0.000 0.962 394 T HN -0.103 nan 8.240 nan 0.000 0.516 395 V N 1.439 121.367 119.914 0.023 0.000 2.948 395 V HA 0.203 4.323 4.120 -0.000 0.000 0.234 395 V C 1.323 177.624 176.094 0.346 0.000 1.205 395 V CA 0.907 63.307 62.300 0.167 0.000 1.234 395 V CB 0.194 32.069 31.823 0.086 0.000 1.020 395 V HN 0.671 nan 8.190 nan 0.000 0.491 396 T N 0.568 115.230 114.554 0.179 0.000 2.889 396 T HA 0.642 4.992 4.350 -0.000 0.000 0.291 396 T C -0.271 174.655 174.700 0.377 0.000 0.995 396 T CA -0.299 61.913 62.100 0.187 0.000 1.092 396 T CB 1.269 70.109 68.868 -0.047 0.000 0.954 396 T HN 0.082 nan 8.240 nan 0.000 0.506 397 L N 2.129 123.571 121.223 0.366 0.000 2.490 397 L HA 0.396 4.736 4.340 -0.000 0.000 0.245 397 L C 1.359 178.283 176.870 0.091 0.000 1.185 397 L CA -1.308 53.635 54.840 0.171 0.000 0.813 397 L CB 0.408 42.484 42.059 0.029 0.000 1.233 397 L HN 0.712 nan 8.230 nan 0.000 0.489 398 M N 0.985 120.418 119.600 -0.279 0.000 2.226 398 M HA -0.002 4.478 4.480 -0.000 0.000 0.352 398 M C 0.522 176.877 176.300 0.092 0.000 1.226 398 M CA 0.258 55.503 55.300 -0.091 0.000 0.943 398 M CB 0.276 32.778 32.600 -0.163 0.000 1.805 398 M HN 0.619 nan 8.290 nan 0.000 0.465 399 G N 3.912 112.840 108.800 0.213 0.000 2.321 399 G HA2 0.419 4.379 3.960 -0.000 0.000 0.237 399 G HA3 0.419 4.379 3.960 -0.000 0.000 0.237 399 G C -0.582 174.428 174.900 0.182 0.000 1.282 399 G CA 0.080 45.340 45.100 0.266 0.000 0.886 399 G HN 1.132 nan 8.290 nan 0.000 0.528 400 A N 2.068 124.868 122.820 -0.032 0.000 2.581 400 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 400 A C -0.211 176.930 177.584 -0.739 0.000 1.119 400 A CA -0.789 50.998 52.037 -0.418 0.000 0.670 400 A CB 0.729 19.604 19.000 -0.208 0.000 1.280 400 A HN 0.681 nan 8.150 nan 0.000 0.425 401 E N -0.570 119.165 120.200 -0.775 0.000 2.436 401 E HA 0.383 4.733 4.350 -0.000 0.000 0.262 401 E C 0.471 177.068 176.600 -0.005 0.000 1.063 401 E CA 1.134 57.361 56.400 -0.288 0.000 0.944 401 E CB 0.646 30.431 29.700 0.142 0.000 0.950 401 E HN 0.992 nan 8.360 nan 0.000 0.444 402 G N 0.935 109.895 108.800 0.267 0.000 2.619 402 G HA2 0.524 4.484 3.960 -0.000 0.000 0.305 402 G HA3 0.524 4.484 3.960 -0.000 0.000 0.305 402 G C -1.525 173.697 174.900 0.537 0.000 1.330 402 G CA -0.762 44.504 45.100 0.278 0.000 0.789 402 G HN 0.432 nan 8.290 nan 0.000 0.487 403 R N -0.742 120.049 120.500 0.485 0.000 2.643 403 R HA 0.518 4.858 4.340 -0.000 0.000 0.269 403 R C -1.614 174.919 176.300 0.388 0.000 1.037 403 R CA -0.771 55.618 56.100 0.483 0.000 0.894 403 R CB 1.640 32.282 30.300 0.570 0.000 1.238 403 R HN 0.364 nan 8.270 nan 0.000 0.459 404 I N 5.673 126.446 120.570 0.337 0.000 2.328 404 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 404 I C -0.383 175.907 176.117 0.288 0.000 1.012 404 I CA -0.570 60.901 61.300 0.284 0.000 1.195 404 I CB 0.902 39.036 38.000 0.224 0.000 1.350 404 I HN 0.495 nan 8.210 nan 0.000 0.464 405 L N 5.707 127.130 121.223 0.334 0.000 2.334 405 L HA 0.632 4.972 4.340 -0.000 0.000 0.270 405 L C 0.305 177.403 176.870 0.379 0.000 1.018 405 L CA -0.214 54.833 54.840 0.344 0.000 0.811 405 L CB 1.838 44.076 42.059 0.300 0.000 1.271 405 L HN 0.448 nan 8.230 nan 0.000 0.443 406 T N 1.249 116.002 114.554 0.332 0.000 2.965 406 T HA 0.537 4.886 4.350 -0.000 0.000 0.306 406 T C -0.962 173.871 174.700 0.222 0.000 0.991 406 T CA -0.387 61.871 62.100 0.264 0.000 1.001 406 T CB 1.254 70.291 68.868 0.282 0.000 0.984 406 T HN 0.180 nan 8.240 nan 0.000 0.446 407 V N 3.231 123.280 119.914 0.225 0.000 2.409 407 V HA 0.795 4.915 4.120 -0.000 0.000 0.290 407 V C 0.911 177.021 176.094 0.027 0.000 1.017 407 V CA 0.210 62.622 62.300 0.188 0.000 0.841 407 V CB 0.677 32.649 31.823 0.249 0.000 1.003 407 V HN 1.245 nan 8.190 nan 0.000 0.426 408 G N 5.092 113.868 108.800 -0.041 0.000 2.509 408 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.259 408 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.259 408 G C 0.919 175.716 174.900 -0.171 0.000 1.169 408 G CA 0.791 45.811 45.100 -0.133 0.000 0.953 408 G HN 1.363 nan 8.290 nan 0.000 0.563 409 T N -1.670 112.735 114.554 -0.249 0.000 3.081 409 T HA 0.516 4.866 4.350 -0.000 0.000 0.250 409 T C 1.168 175.564 174.700 -0.505 0.000 1.100 409 T CA 1.339 63.259 62.100 -0.300 0.000 1.038 409 T CB 0.074 68.787 68.868 -0.259 0.000 0.962 409 T HN 0.887 nan 8.240 nan 0.000 0.516 410 S N 1.552 116.975 115.700 -0.462 0.000 2.610 410 S HA 0.435 4.904 4.470 -0.000 0.000 0.273 410 S C -0.548 173.535 174.600 -0.860 0.000 1.274 410 S CA -0.694 57.147 58.200 -0.598 0.000 1.023 410 S CB 0.373 63.340 63.200 -0.389 0.000 0.962 410 S HN 0.488 nan 8.310 nan 0.000 0.523 411 H N 0.659 119.401 119.070 -0.547 0.000 2.690 411 H HA 0.582 5.138 4.556 -0.000 0.000 0.368 411 H C -1.280 173.710 175.328 -0.563 0.000 1.150 411 H CA -0.445 55.382 56.048 -0.369 0.000 1.174 411 H CB 1.232 30.833 29.762 -0.268 0.000 1.684 411 H HN 0.456 nan 8.280 nan 0.000 0.538 412 F N 0.947 121.021 119.950 0.207 0.000 2.613 412 F HA 0.284 4.811 4.527 -0.000 0.000 0.310 412 F C -0.528 175.409 175.800 0.228 0.000 1.085 412 F CA -0.935 57.199 58.000 0.223 0.000 0.945 412 F CB 2.256 41.380 39.000 0.206 0.000 1.298 412 F HN 0.188 nan 8.300 nan 0.000 0.455 413 L N 3.467 124.972 121.223 0.470 0.000 2.343 413 L HA 0.448 4.787 4.340 -0.000 0.000 0.278 413 L C -1.710 175.429 176.870 0.447 0.000 0.996 413 L CA -0.648 54.420 54.840 0.381 0.000 0.831 413 L CB 1.128 43.335 42.059 0.246 0.000 1.232 413 L HN 0.776 nan 8.230 nan 0.000 0.413 414 Y N 5.114 125.564 120.300 0.250 0.000 2.304 414 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 414 Y C -0.354 175.627 175.900 0.136 0.000 1.123 414 Y CA -0.143 58.042 58.100 0.141 0.000 1.218 414 Y CB 0.900 39.369 38.460 0.015 0.000 1.207 414 Y HN 0.727 nan 8.280 nan 0.000 0.495 415 Q N 7.119 126.543 119.800 -0.628 0.000 2.310 415 Q HA 0.317 4.657 4.340 -0.000 0.000 0.270 415 Q C -0.837 174.585 176.000 -0.964 0.000 1.025 415 Q CA -1.067 54.413 55.803 -0.539 0.000 0.772 415 Q CB 1.105 29.859 28.738 0.027 0.000 1.253 415 Q HN 0.914 nan 8.270 nan 0.000 0.450 416 R N 2.128 122.119 120.500 -0.849 0.000 2.640 416 R HA 0.085 4.425 4.340 -0.000 0.000 0.270 416 R C 0.162 176.290 176.300 -0.287 0.000 1.024 416 R CA 0.770 56.543 56.100 -0.545 0.000 1.085 416 R CB 0.319 30.471 30.300 -0.246 0.000 0.963 416 R HN 0.771 nan 8.270 nan 0.000 0.426 417 G N 2.489 111.179 108.800 -0.184 0.000 3.213 417 G HA2 0.028 3.988 3.960 -0.000 0.000 0.263 417 G HA3 0.028 3.988 3.960 -0.000 0.000 0.263 417 G C 0.349 175.204 174.900 -0.075 0.000 0.829 417 G CA -0.474 44.565 45.100 -0.101 0.000 1.983 417 G HN 0.678 nan 8.290 nan 0.000 0.616 418 S N 0.109 115.765 115.700 -0.075 0.000 2.522 418 S HA 0.043 4.512 4.470 -0.000 0.000 0.227 418 S C 1.852 176.442 174.600 -0.016 0.000 0.986 418 S CA 0.347 58.526 58.200 -0.036 0.000 0.929 418 S CB 0.210 63.399 63.200 -0.019 0.000 0.769 418 S HN 0.522 nan 8.310 nan 0.000 0.529 419 S N -0.067 115.606 115.700 -0.045 0.000 2.496 419 S HA 0.296 4.766 4.470 -0.000 0.000 0.260 419 S C 1.173 175.776 174.600 0.005 0.000 1.122 419 S CA -0.364 57.816 58.200 -0.034 0.000 1.019 419 S CB -0.227 62.898 63.200 -0.124 0.000 1.226 419 S HN 0.437 nan 8.310 nan 0.000 0.502 420 Y N 0.144 120.478 120.300 0.057 0.000 2.457 420 Y HA 0.381 4.931 4.550 -0.000 0.000 0.292 420 Y C 0.384 176.369 175.900 0.143 0.000 1.125 420 Y CA -0.260 57.889 58.100 0.082 0.000 1.254 420 Y CB -0.463 38.043 38.460 0.076 0.000 1.012 420 Y HN 0.268 nan 8.280 nan 0.000 0.555 421 F N 1.580 121.220 119.950 -0.516 0.000 2.445 421 F HA 0.316 4.843 4.527 -0.000 0.000 0.359 421 F C 1.530 177.256 175.800 -0.124 0.000 1.101 421 F CA -0.517 57.310 58.000 -0.288 0.000 1.177 421 F CB 1.486 40.249 39.000 -0.394 0.000 1.110 421 F HN 0.072 nan 8.300 nan 0.000 0.522 422 S N 5.145 120.510 115.700 -0.557 0.000 2.460 422 S HA 0.277 4.747 4.470 -0.000 0.000 0.226 422 S C -2.129 172.218 174.600 -0.421 0.000 1.057 422 S CA -0.091 57.889 58.200 -0.367 0.000 0.948 422 S CB -0.480 62.589 63.200 -0.218 0.000 0.822 422 S HN 0.390 nan 8.310 nan 0.000 0.512 423 P HA 0.212 nan 4.420 nan 0.000 0.268 423 P C -0.987 176.188 177.300 -0.209 0.000 1.205 423 P CA 0.047 62.925 63.100 -0.370 0.000 0.771 423 P CB 0.468 31.947 31.700 -0.368 0.000 0.858 424 A N 3.796 126.486 122.820 -0.217 0.000 2.565 424 A HA 0.151 4.471 4.320 -0.000 0.000 0.237 424 A C -0.160 177.452 177.584 0.048 0.000 1.053 424 A CA 0.392 52.251 52.037 -0.297 0.000 0.755 424 A CB -0.806 17.580 19.000 -1.024 0.000 0.980 424 A HN 0.512 nan 8.150 nan 0.000 0.506 425 L N 2.617 123.875 121.223 0.057 0.000 2.322 425 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 425 L C -0.428 176.508 176.870 0.109 0.000 1.014 425 L CA -0.137 54.694 54.840 -0.015 0.000 0.815 425 L CB 1.471 43.406 42.059 -0.207 0.000 1.247 425 L HN 0.608 nan 8.230 nan 0.000 0.421 426 L N 3.931 125.221 121.223 0.111 0.000 2.471 426 L HA 0.404 4.744 4.340 -0.000 0.000 0.263 426 L C -1.263 175.791 176.870 0.306 0.000 0.985 426 L CA -0.507 54.519 54.840 0.311 0.000 0.868 426 L CB 1.273 43.554 42.059 0.370 0.000 1.203 426 L HN 0.443 nan 8.230 nan 0.000 0.429 427 Y N 3.655 124.112 120.300 0.260 0.000 2.365 427 Y HA 0.279 4.828 4.550 -0.000 0.000 0.340 427 Y C -1.968 174.087 175.900 0.258 0.000 1.016 427 Y CA -2.333 55.877 58.100 0.183 0.000 1.196 427 Y CB 0.542 39.072 38.460 0.117 0.000 1.167 427 Y HN 0.357 nan 8.280 nan 0.000 0.509 428 P HA 0.042 nan 4.420 nan 0.000 0.268 428 P C -0.559 176.874 177.300 0.221 0.000 1.204 428 P CA 0.054 63.254 63.100 0.166 0.000 0.768 428 P CB 0.510 32.199 31.700 -0.019 0.000 0.842 429 M N 3.450 123.095 119.600 0.075 0.000 2.197 429 M HA 0.388 4.867 4.480 -0.000 0.000 0.301 429 M C -0.986 175.317 176.300 0.004 0.000 0.987 429 M CA -0.274 55.074 55.300 0.080 0.000 0.921 429 M CB 1.467 34.087 32.600 0.034 0.000 1.569 429 M HN 0.291 nan 8.290 nan 0.000 0.431 430 T N 2.700 117.282 114.554 0.046 0.000 2.823 430 T HA 0.705 5.054 4.350 -0.000 0.000 0.279 430 T C -0.256 174.355 174.700 -0.148 0.000 0.998 430 T CA -0.799 61.293 62.100 -0.013 0.000 0.994 430 T CB 1.357 70.286 68.868 0.102 0.000 0.960 430 T HN 0.594 nan 8.240 nan 0.000 0.448 431 V N -0.326 119.415 119.914 -0.289 0.000 2.769 431 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 431 V C -0.118 175.884 176.094 -0.153 0.000 1.058 431 V CA -0.796 61.277 62.300 -0.379 0.000 0.952 431 V CB 1.570 32.851 31.823 -0.903 0.000 1.019 431 V HN 1.130 nan 8.190 nan 0.000 0.445 432 S N 3.031 118.709 115.700 -0.037 0.000 2.653 432 S HA 0.405 4.875 4.470 -0.000 0.000 0.268 432 S C -0.659 173.982 174.600 0.069 0.000 1.153 432 S CA -0.522 57.686 58.200 0.013 0.000 1.036 432 S CB 0.001 63.203 63.200 0.005 0.000 1.103 432 S HN 1.220 nan 8.310 nan 0.000 0.466 433 N N 4.029 122.774 118.700 0.075 0.000 2.607 433 N HA -0.156 4.584 4.740 -0.000 0.000 0.285 433 N C 0.263 175.828 175.510 0.091 0.000 1.151 433 N CA 1.474 54.566 53.050 0.070 0.000 0.749 433 N CB -0.927 37.581 38.487 0.033 0.000 0.923 433 N HN 0.978 nan 8.380 nan 0.000 0.552 434 K N -3.894 116.589 120.400 0.139 0.000 3.572 434 K HA -0.284 4.036 4.320 -0.000 0.000 0.306 434 K C 0.407 177.081 176.600 0.123 0.000 1.286 434 K CA 1.978 58.287 56.287 0.036 0.000 1.010 434 K CB -1.532 30.934 32.500 -0.057 0.000 1.268 434 K HN 0.797 nan 8.250 nan 0.000 0.438 435 T N -2.109 112.607 114.554 0.269 0.000 2.908 435 T HA 0.796 5.145 4.350 -0.000 0.000 0.290 435 T C -0.297 174.574 174.700 0.285 0.000 1.034 435 T CA -0.399 61.851 62.100 0.250 0.000 1.010 435 T CB 2.431 71.361 68.868 0.103 0.000 1.068 435 T HN 0.301 nan 8.240 nan 0.000 0.481 436 A N 1.279 124.243 122.820 0.240 0.000 2.322 436 A HA 0.851 5.171 4.320 -0.000 0.000 0.327 436 A C -0.124 177.465 177.584 0.008 0.000 1.134 436 A CA -0.879 51.196 52.037 0.063 0.000 0.831 436 A CB 1.289 20.346 19.000 0.094 0.000 1.288 436 A HN 0.926 nan 8.150 nan 0.000 0.472 437 T N 1.467 115.995 114.554 -0.044 0.000 3.031 437 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 437 T C -0.715 173.903 174.700 -0.137 0.000 0.985 437 T CA -0.171 61.864 62.100 -0.108 0.000 1.008 437 T CB 0.480 69.268 68.868 -0.132 0.000 1.005 437 T HN 0.480 nan 8.240 nan 0.000 0.444 438 L N 3.893 125.023 121.223 -0.156 0.000 2.343 438 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 438 L C 0.479 177.242 176.870 -0.179 0.000 1.056 438 L CA -0.998 53.810 54.840 -0.053 0.000 0.804 438 L CB 0.926 42.936 42.059 -0.083 0.000 1.203 438 L HN 0.593 nan 8.230 nan 0.000 0.440 439 H N 0.031 119.164 119.070 0.104 0.000 2.812 439 H HA 0.308 4.864 4.556 -0.000 0.000 0.355 439 H C -0.514 174.883 175.328 0.114 0.000 1.207 439 H CA -1.021 55.071 56.048 0.073 0.000 1.217 439 H CB 1.799 31.564 29.762 0.004 0.000 1.874 439 H HN 0.473 nan 8.280 nan 0.000 0.581 440 S N 3.844 119.646 115.700 0.171 0.000 2.575 440 S HA 0.014 4.484 4.470 -0.000 0.000 0.295 440 S C -2.005 172.509 174.600 -0.143 0.000 1.267 440 S CA -0.777 57.454 58.200 0.052 0.000 1.074 440 S CB -0.044 63.177 63.200 0.036 0.000 0.829 440 S HN 0.374 nan 8.310 nan 0.000 0.497 441 P HA 0.181 nan 4.420 nan 0.000 0.274 441 P C -1.001 176.031 177.300 -0.448 0.000 1.231 441 P CA -0.433 62.363 63.100 -0.506 0.000 0.790 441 P CB 0.409 31.464 31.700 -1.075 0.000 0.951 442 Y N 0.346 120.513 120.300 -0.221 0.000 2.309 442 Y HA 0.353 4.903 4.550 -0.000 0.000 0.327 442 Y C 1.478 177.101 175.900 -0.461 0.000 1.172 442 Y CA 0.561 58.473 58.100 -0.313 0.000 1.280 442 Y CB 0.615 38.947 38.460 -0.213 0.000 1.234 442 Y HN 0.334 nan 8.280 nan 0.000 0.512 443 T N -0.430 113.848 114.554 -0.461 0.000 2.893 443 T HA 0.676 5.026 4.350 -0.000 0.000 0.291 443 T C -1.146 173.156 174.700 -0.664 0.000 1.028 443 T CA -0.883 61.017 62.100 -0.333 0.000 0.995 443 T CB 0.900 69.761 68.868 -0.012 0.000 1.051 443 T HN 0.281 nan 8.240 nan 0.000 0.470 444 F N 2.347 122.290 119.950 -0.011 0.000 2.443 444 F HA 0.431 4.958 4.527 -0.000 0.000 0.369 444 F C 1.429 177.232 175.800 0.005 0.000 1.090 444 F CA -1.251 56.750 58.000 0.001 0.000 1.129 444 F CB 0.816 39.803 39.000 -0.022 0.000 1.367 444 F HN 0.597 nan 8.300 nan 0.000 0.465 445 N N 2.261 121.019 118.700 0.097 0.000 2.132 445 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 445 N C 1.891 177.471 175.510 0.117 0.000 1.015 445 N CA 1.857 54.956 53.050 0.082 0.000 0.864 445 N CB 0.217 38.769 38.487 0.107 0.000 1.006 445 N HN 0.623 nan 8.380 nan 0.000 0.430 446 A N -1.403 121.540 122.820 0.205 0.000 2.178 446 A HA 0.113 4.433 4.320 -0.000 0.000 0.211 446 A C 0.594 178.346 177.584 0.280 0.000 1.157 446 A CA -0.171 52.010 52.037 0.239 0.000 0.780 446 A CB -0.320 18.844 19.000 0.274 0.000 0.828 446 A HN 0.317 nan 8.150 nan 0.000 0.476 447 F N 3.401 123.307 119.950 -0.072 0.000 2.640 447 F HA 0.267 4.794 4.527 -0.000 0.000 0.354 447 F C 1.038 176.675 175.800 -0.272 0.000 1.213 447 F CA -0.609 57.062 58.000 -0.549 0.000 1.314 447 F CB -1.034 37.273 39.000 -1.154 0.000 1.679 447 F HN 0.168 nan 8.300 nan 0.000 0.622 448 T N 1.508 116.169 114.554 0.178 0.000 2.810 448 T HA 0.617 4.967 4.350 -0.000 0.000 0.277 448 T C 0.085 174.849 174.700 0.106 0.000 0.973 448 T CA -0.864 61.278 62.100 0.068 0.000 0.949 448 T CB 1.777 70.664 68.868 0.033 0.000 1.075 448 T HN 0.531 nan 8.240 nan 0.000 0.537 449 R N 0.047 120.565 120.500 0.030 0.000 2.740 449 R HA 0.506 4.846 4.340 -0.000 0.000 0.273 449 R C -3.521 172.789 176.300 0.017 0.000 0.998 449 R CA -2.226 53.897 56.100 0.039 0.000 0.900 449 R CB 0.881 31.188 30.300 0.012 0.000 1.223 449 R HN 0.507 nan 8.270 nan 0.000 0.466 450 P HA 0.407 nan 4.420 nan 0.000 0.277 450 P C -0.509 176.796 177.300 0.010 0.000 1.240 450 P CA -0.079 63.033 63.100 0.019 0.000 0.798 450 P CB 1.473 33.190 31.700 0.027 0.000 0.979 451 G N 0.329 109.136 108.800 0.011 0.000 2.698 451 G HA2 0.467 4.427 3.960 -0.000 0.000 0.293 451 G HA3 0.467 4.427 3.960 -0.000 0.000 0.293 451 G C -0.799 174.110 174.900 0.015 0.000 1.437 451 G CA -0.587 44.519 45.100 0.010 0.000 0.852 451 G HN 0.567 nan 8.290 nan 0.000 0.499 452 S N 0.162 115.870 115.700 0.014 0.000 2.576 452 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 452 S C 0.943 175.554 174.600 0.020 0.000 1.339 452 S CA -0.589 57.620 58.200 0.014 0.000 1.039 452 S CB 0.625 63.831 63.200 0.009 0.000 0.902 452 S HN 1.221 nan 8.310 nan 0.000 0.516 453 I N -0.739 119.843 120.570 0.020 0.000 2.872 453 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 453 I C -1.614 174.519 176.117 0.027 0.000 1.216 453 I CA -1.588 59.727 61.300 0.025 0.000 1.424 453 I CB -0.081 37.932 38.000 0.021 0.000 1.351 453 I HN 0.492 nan 8.210 nan 0.000 0.592 454 P HA 0.229 nan 4.420 nan 0.000 0.254 454 P C -0.012 177.325 177.300 0.062 0.000 1.494 454 P CA -0.061 63.066 63.100 0.046 0.000 0.961 454 P CB -0.170 31.560 31.700 0.050 0.000 1.493 455 c N 1.183 119.819 118.600 0.060 0.000 2.548 455 c HA 0.162 4.732 4.570 -0.000 0.000 0.297 455 c C 1.294 175.410 174.090 0.044 0.000 1.422 455 c CA -0.607 55.766 56.329 0.074 0.000 1.785 455 c CB -1.345 41.213 42.510 0.080 0.000 2.593 455 c HN 0.386 nan 8.230 nan 0.000 0.545 456 Q N 1.219 121.041 119.800 0.036 0.000 2.651 456 Q HA 0.231 4.571 4.340 -0.000 0.000 0.224 456 Q C 1.260 177.269 176.000 0.014 0.000 1.094 456 Q CA 0.804 56.621 55.803 0.023 0.000 1.018 456 Q CB 0.480 29.232 28.738 0.024 0.000 1.292 456 Q HN 0.272 nan 8.270 nan 0.000 0.588 457 A N 1.308 124.133 122.820 0.009 0.000 2.024 457 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 457 A C 2.054 179.635 177.584 -0.006 0.000 1.164 457 A CA 2.195 54.231 52.037 -0.003 0.000 0.643 457 A CB -0.791 18.216 19.000 0.012 0.000 0.806 457 A HN 0.877 nan 8.150 nan 0.000 0.451 458 S N -0.587 115.119 115.700 0.010 0.000 2.558 458 S HA 0.506 4.976 4.470 -0.000 0.000 0.217 458 S C 0.975 175.589 174.600 0.023 0.000 0.975 458 S CA 0.306 58.516 58.200 0.016 0.000 0.912 458 S CB -0.709 62.505 63.200 0.023 0.000 0.776 458 S HN 0.962 nan 8.310 nan 0.000 0.526 459 A N 2.533 125.370 122.820 0.029 0.000 2.587 459 A HA 0.340 4.660 4.320 -0.000 0.000 0.233 459 A C 1.199 178.830 177.584 0.079 0.000 1.049 459 A CA 0.170 52.244 52.037 0.062 0.000 0.754 459 A CB 0.046 19.101 19.000 0.092 0.000 0.977 459 A HN 0.783 nan 8.150 nan 0.000 0.509 460 R N 0.061 120.626 120.500 0.108 0.000 2.539 460 R HA 0.309 4.648 4.340 -0.000 0.000 0.342 460 R C -0.445 175.943 176.300 0.146 0.000 0.941 460 R CA -0.080 56.099 56.100 0.133 0.000 1.146 460 R CB -0.439 29.915 30.300 0.090 0.000 1.541 460 R HN 0.467 nan 8.270 nan 0.000 0.525 461 c N 1.878 120.541 118.600 0.106 0.000 2.529 461 c HA 0.605 5.175 4.570 -0.000 0.000 0.329 461 c C -2.490 171.483 174.090 -0.195 0.000 1.194 461 c CA -2.005 54.327 56.329 0.003 0.000 1.779 461 c CB 2.295 44.822 42.510 0.027 0.000 2.322 461 c HN 0.153 nan 8.230 nan 0.000 0.500 462 P HA 0.282 nan 4.420 nan 0.000 0.269 462 P C -0.793 176.222 177.300 -0.475 0.000 1.209 462 P CA 0.480 62.887 63.100 -1.155 0.000 0.776 462 P CB 0.405 31.623 31.700 -0.803 0.000 0.876 463 N N -0.765 117.763 118.700 -0.286 0.000 3.046 463 N HA 0.365 5.105 4.740 -0.000 0.000 0.243 463 N C -1.723 173.813 175.510 0.043 0.000 1.452 463 N CA -0.622 52.395 53.050 -0.055 0.000 0.882 463 N CB 1.172 39.681 38.487 0.036 0.000 1.425 463 N HN 0.179 nan 8.380 nan 0.000 0.517 464 S N 0.657 116.370 115.700 0.022 0.000 2.438 464 S HA 0.779 5.249 4.470 -0.000 0.000 0.316 464 S C -0.838 173.784 174.600 0.036 0.000 1.084 464 S CA -0.302 57.918 58.200 0.033 0.000 1.107 464 S CB -0.947 62.258 63.200 0.009 0.000 0.981 464 S HN 0.616 nan 8.310 nan 0.000 0.466 465 c N 2.077 120.704 118.600 0.045 0.000 3.292 465 c HA 0.756 5.326 4.570 -0.000 0.000 0.338 465 c C -1.295 172.811 174.090 0.027 0.000 1.323 465 c CA -0.815 55.531 56.329 0.028 0.000 1.232 465 c CB 0.447 42.982 42.510 0.042 0.000 1.517 465 c HN 0.518 nan 8.230 nan 0.000 0.470 466 V N 1.775 121.694 119.914 0.007 0.000 2.385 466 V HA 0.763 4.883 4.120 -0.000 0.000 0.277 466 V C 0.242 176.341 176.094 0.010 0.000 1.012 466 V CA 0.748 63.063 62.300 0.025 0.000 0.832 466 V CB 0.761 32.594 31.823 0.017 0.000 1.028 466 V HN 1.304 nan 8.190 nan 0.000 0.436 467 T N 2.746 117.308 114.554 0.013 0.000 2.611 467 T HA 0.805 5.155 4.350 -0.000 0.000 0.269 467 T C 0.279 174.975 174.700 -0.007 0.000 1.032 467 T CA 0.868 62.970 62.100 0.003 0.000 1.178 467 T CB 1.082 69.954 68.868 0.006 0.000 1.651 467 T HN 1.883 nan 8.240 nan 0.000 0.456 468 G N -0.157 108.636 108.800 -0.012 0.000 2.796 468 G HA2 0.113 4.073 3.960 -0.000 0.000 0.226 468 G HA3 0.113 4.073 3.960 -0.000 0.000 0.226 468 G C -0.572 174.305 174.900 -0.038 0.000 1.381 468 G CA -0.088 44.998 45.100 -0.023 0.000 0.867 468 G HN 1.591 nan 8.290 nan 0.000 0.552 469 V N -0.467 119.423 119.914 -0.039 0.000 3.012 469 V HA 0.650 4.770 4.120 -0.000 0.000 0.307 469 V C -0.644 175.450 176.094 0.000 0.000 1.166 469 V CA -0.876 61.383 62.300 -0.067 0.000 0.974 469 V CB 1.914 33.698 31.823 -0.065 0.000 1.040 469 V HN 1.662 nan 8.190 nan 0.000 0.428 470 Y N 4.813 125.027 120.300 -0.144 0.000 2.496 470 Y HA 0.552 5.102 4.550 -0.000 0.000 0.334 470 Y C 0.558 176.527 175.900 0.114 0.000 1.080 470 Y CA 0.758 58.904 58.100 0.077 0.000 1.355 470 Y CB 0.723 39.275 38.460 0.154 0.000 1.193 470 Y HN 0.793 nan 8.280 nan 0.000 0.523 471 T N 3.008 117.584 114.554 0.037 0.000 3.262 471 T HA 0.259 4.609 4.350 -0.000 0.000 0.336 471 T C -1.254 173.192 174.700 -0.423 0.000 0.911 471 T CA -1.070 61.059 62.100 0.048 0.000 1.154 471 T CB -0.213 68.761 68.868 0.176 0.000 1.007 471 T HN 0.596 nan 8.240 nan 0.000 0.488 472 D N 2.633 122.651 120.400 -0.636 0.000 2.341 472 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 472 D C -2.519 173.479 176.300 -0.503 0.000 1.106 472 D CA -1.978 51.294 54.000 -1.212 0.000 0.905 472 D CB 0.804 41.043 40.800 -0.934 0.000 1.202 472 D HN 0.304 nan 8.370 nan 0.000 0.426 473 P HA 0.183 nan 4.420 nan 0.000 0.301 473 P C -1.609 175.577 177.300 -0.189 0.000 1.338 473 P CA -0.679 62.252 63.100 -0.281 0.000 0.834 473 P CB 0.569 31.887 31.700 -0.637 0.000 0.967 474 Y N 5.861 126.110 120.300 -0.085 0.000 2.341 474 Y HA 0.365 4.915 4.550 -0.000 0.000 0.340 474 Y C -2.174 173.641 175.900 -0.141 0.000 0.997 474 Y CA -2.482 55.593 58.100 -0.041 0.000 1.149 474 Y CB 1.049 39.583 38.460 0.122 0.000 1.171 474 Y HN 0.286 nan 8.280 nan 0.000 0.494 475 P HA -0.044 nan 4.420 nan 0.000 0.260 475 P C -0.331 176.826 177.300 -0.237 0.000 1.207 475 P CA 0.551 63.254 63.100 -0.662 0.000 0.780 475 P CB 0.827 32.075 31.700 -0.754 0.000 0.789 476 L N 5.100 126.194 121.223 -0.214 0.000 2.588 476 L HA 0.396 4.736 4.340 -0.000 0.000 0.194 476 L C 0.246 177.077 176.870 -0.065 0.000 1.070 476 L CA 0.966 55.808 54.840 0.004 0.000 0.852 476 L CB 0.157 42.216 42.059 -0.000 0.000 1.199 476 L HN 0.099 nan 8.230 nan 0.000 0.486 477 I N 0.414 120.794 120.570 -0.316 0.000 2.354 477 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 477 I C -1.118 174.733 176.117 -0.442 0.000 0.989 477 I CA -0.282 60.843 61.300 -0.292 0.000 1.188 477 I CB 1.307 39.101 38.000 -0.343 0.000 1.342 477 I HN -0.086 nan 8.210 nan 0.000 0.457 478 F N 4.241 124.091 119.950 -0.167 0.000 2.593 478 F HA 0.511 5.037 4.527 -0.000 0.000 0.320 478 F C -0.097 175.620 175.800 -0.139 0.000 1.060 478 F CA -0.759 57.173 58.000 -0.113 0.000 0.940 478 F CB 1.026 40.018 39.000 -0.012 0.000 1.268 478 F HN 0.190 nan 8.300 nan 0.000 0.475 479 Y N 0.401 120.800 120.300 0.164 0.000 2.281 479 Y HA 0.234 4.784 4.550 -0.000 0.000 0.337 479 Y C 1.752 177.649 175.900 -0.005 0.000 1.304 479 Y CA -0.138 58.004 58.100 0.070 0.000 1.465 479 Y CB 0.479 38.980 38.460 0.068 0.000 1.350 479 Y HN 0.479 nan 8.280 nan 0.000 0.575 480 R N 1.365 121.963 120.500 0.162 0.000 2.081 480 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 480 R C 1.367 177.545 176.300 -0.203 0.000 1.131 480 R CA 1.932 58.013 56.100 -0.032 0.000 0.960 480 R CB -0.619 29.690 30.300 0.016 0.000 0.856 480 R HN 0.825 nan 8.270 nan 0.000 0.436 481 N N -0.792 117.887 118.700 -0.035 0.000 2.571 481 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 481 N C -0.475 175.101 175.510 0.110 0.000 1.154 481 N CA 1.161 54.216 53.050 0.009 0.000 0.907 481 N CB -0.204 38.316 38.487 0.054 0.000 0.977 481 N HN 0.496 nan 8.380 nan 0.000 0.449 482 H N -4.272 114.918 119.070 0.200 0.000 3.433 482 H HA -0.138 4.417 4.556 -0.000 0.000 0.197 482 H C -0.742 174.829 175.328 0.404 0.000 1.059 482 H CA 1.119 57.301 56.048 0.224 0.000 1.185 482 H CB -2.338 27.470 29.762 0.077 0.000 1.106 482 H HN 0.170 nan 8.280 nan 0.000 0.329 483 T N 1.996 116.830 114.554 0.467 0.000 2.814 483 T HA 0.299 4.648 4.350 -0.000 0.000 0.297 483 T C 0.636 175.602 174.700 0.443 0.000 0.956 483 T CA -0.465 61.929 62.100 0.490 0.000 1.123 483 T CB 0.644 69.760 68.868 0.413 0.000 0.902 483 T HN 0.195 nan 8.240 nan 0.000 0.528 484 L N 4.763 126.118 121.223 0.219 0.000 2.461 484 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 484 L C 1.362 178.035 176.870 -0.328 0.000 1.197 484 L CA 0.606 55.181 54.840 -0.442 0.000 0.836 484 L CB 0.320 41.809 42.059 -0.950 0.000 1.105 484 L HN 0.796 nan 8.230 nan 0.000 0.477 485 R N 2.332 122.590 120.500 -0.404 0.000 2.702 485 R HA 0.397 4.737 4.340 -0.000 0.000 0.223 485 R C 0.204 176.452 176.300 -0.087 0.000 0.953 485 R CA 0.212 56.188 56.100 -0.206 0.000 1.068 485 R CB 0.224 30.313 30.300 -0.351 0.000 1.600 485 R HN 0.661 nan 8.270 nan 0.000 0.602 486 G N 1.688 110.356 108.800 -0.221 0.000 2.571 486 G HA2 0.581 4.541 3.960 -0.000 0.000 0.304 486 G HA3 0.581 4.541 3.960 -0.000 0.000 0.304 486 G C -0.974 173.773 174.900 -0.256 0.000 1.314 486 G CA -0.387 44.640 45.100 -0.121 0.000 0.975 486 G HN 0.205 nan 8.290 nan 0.000 0.485 487 V N -0.702 119.080 119.914 -0.220 0.000 3.078 487 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 487 V C -1.245 174.881 176.094 0.054 0.000 1.138 487 V CA -1.352 60.799 62.300 -0.249 0.000 1.007 487 V CB 1.775 33.197 31.823 -0.668 0.000 1.045 487 V HN 0.847 nan 8.190 nan 0.000 0.432 488 F N 1.249 121.209 119.950 0.016 0.000 2.507 488 F HA 1.004 5.531 4.527 -0.000 0.000 0.327 488 F C 0.274 176.174 175.800 0.167 0.000 1.068 488 F CA 0.549 58.608 58.000 0.099 0.000 0.965 488 F CB 1.905 40.934 39.000 0.050 0.000 1.192 488 F HN 1.180 nan 8.300 nan 0.000 0.476 489 G N 1.501 109.785 108.800 -0.859 0.000 2.523 489 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 489 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 489 G C -1.895 172.573 174.900 -0.720 0.000 1.450 489 G CA -0.856 43.955 45.100 -0.483 0.000 0.790 489 G HN 0.596 nan 8.290 nan 0.000 0.496 490 T N 2.148 116.530 114.554 -0.287 0.000 3.053 490 T HA 0.441 4.791 4.350 -0.000 0.000 0.363 490 T C 0.717 175.377 174.700 -0.067 0.000 1.239 490 T CA -0.361 61.638 62.100 -0.168 0.000 1.071 490 T CB 0.172 69.048 68.868 0.013 0.000 1.089 490 T HN 0.677 nan 8.240 nan 0.000 0.527 491 M N 1.564 121.050 119.600 -0.190 0.000 2.227 491 M HA 0.614 5.094 4.480 -0.000 0.000 0.316 491 M C -0.945 175.374 176.300 0.032 0.000 1.144 491 M CA -0.618 54.661 55.300 -0.035 0.000 1.121 491 M CB 0.437 32.928 32.600 -0.182 0.000 1.440 491 M HN 0.101 nan 8.290 nan 0.000 0.473 492 L N 2.342 123.609 121.223 0.073 0.000 2.270 492 L HA 0.216 4.556 4.340 -0.000 0.000 0.286 492 L C -0.268 176.635 176.870 0.054 0.000 1.059 492 L CA 0.413 55.291 54.840 0.062 0.000 0.839 492 L CB 0.179 42.276 42.059 0.064 0.000 1.221 492 L HN 0.702 nan 8.230 nan 0.000 0.431 493 D N 1.802 122.228 120.400 0.044 0.000 2.738 493 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 493 D C -0.466 175.857 176.300 0.038 0.000 1.070 493 D CA 0.516 54.539 54.000 0.038 0.000 1.153 493 D CB 0.088 40.904 40.800 0.028 0.000 1.141 493 D HN 0.432 nan 8.370 nan 0.000 0.459 494 S N 0.234 115.958 115.700 0.040 0.000 2.607 494 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 494 S C 0.644 175.264 174.600 0.032 0.000 1.148 494 S CA -0.822 57.399 58.200 0.035 0.000 0.833 494 S CB 2.127 65.349 63.200 0.037 0.000 1.130 494 S HN 0.172 nan 8.310 nan 0.000 0.470 495 E N 0.743 120.960 120.200 0.028 0.000 2.057 495 E HA 0.104 4.454 4.350 -0.000 0.000 0.190 495 E C 1.373 177.986 176.600 0.022 0.000 0.969 495 E CA 1.436 57.850 56.400 0.024 0.000 0.812 495 E CB 0.082 29.795 29.700 0.022 0.000 0.777 495 E HN 0.623 nan 8.360 nan 0.000 0.455 496 Q N -1.102 118.712 119.800 0.023 0.000 2.471 496 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 496 Q C -0.318 175.696 176.000 0.024 0.000 0.850 496 Q CA 0.294 56.110 55.803 0.021 0.000 0.981 496 Q CB 1.192 29.941 28.738 0.019 0.000 1.180 496 Q HN 0.160 nan 8.270 nan 0.000 0.571 497 A N 1.104 123.940 122.820 0.028 0.000 2.310 497 A HA 0.404 4.724 4.320 -0.000 0.000 0.299 497 A C -0.413 177.196 177.584 0.043 0.000 1.147 497 A CA -0.390 51.667 52.037 0.034 0.000 0.818 497 A CB 0.423 19.443 19.000 0.033 0.000 1.096 497 A HN 0.170 nan 8.150 nan 0.000 0.495 498 R N 1.729 122.261 120.500 0.052 0.000 3.641 498 R HA 0.308 4.648 4.340 -0.000 0.000 0.189 498 R C -0.892 175.460 176.300 0.087 0.000 1.706 498 R CA 0.364 56.503 56.100 0.064 0.000 1.311 498 R CB -0.737 29.603 30.300 0.067 0.000 1.330 498 R HN 0.586 nan 8.270 nan 0.000 0.727 499 L N 0.111 121.377 121.223 0.071 0.000 2.322 499 L HA 0.354 4.694 4.340 -0.000 0.000 0.252 499 L C 0.160 177.070 176.870 0.066 0.000 1.055 499 L CA -1.397 53.487 54.840 0.074 0.000 0.849 499 L CB 1.294 43.388 42.059 0.057 0.000 1.446 499 L HN 0.306 nan 8.230 nan 0.000 0.416 500 N N 0.789 119.528 118.700 0.065 0.000 2.641 500 N HA -0.110 4.629 4.740 -0.000 0.000 0.267 500 N C -2.647 172.900 175.510 0.062 0.000 1.087 500 N CA -0.066 53.020 53.050 0.060 0.000 0.731 500 N CB -0.744 37.772 38.487 0.047 0.000 0.886 500 N HN 0.185 nan 8.380 nan 0.000 0.547 501 P HA 0.343 nan 4.420 nan 0.000 0.268 501 P C -1.021 176.326 177.300 0.078 0.000 1.204 501 P CA 0.014 63.157 63.100 0.072 0.000 0.768 501 P CB 1.123 32.869 31.700 0.078 0.000 0.842 502 A N 2.266 125.116 122.820 0.050 0.000 2.429 502 A HA 0.536 4.855 4.320 -0.000 0.000 0.289 502 A C -0.338 177.225 177.584 -0.035 0.000 1.043 502 A CA -0.382 51.676 52.037 0.035 0.000 0.722 502 A CB 0.891 19.892 19.000 0.002 0.000 1.243 502 A HN 0.340 nan 8.150 nan 0.000 0.415 503 S N 0.488 116.186 115.700 -0.003 0.000 2.601 503 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 503 S C 0.367 174.814 174.600 -0.255 0.000 1.305 503 S CA 0.410 58.523 58.200 -0.144 0.000 1.022 503 S CB 1.350 64.644 63.200 0.156 0.000 0.940 503 S HN 2.057 nan 8.310 nan 0.000 0.525 504 A N 1.511 124.025 122.820 -0.510 0.000 2.522 504 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 504 A C -1.654 175.541 177.584 -0.648 0.000 1.039 504 A CA -0.630 51.067 52.037 -0.566 0.000 0.643 504 A CB 0.516 18.988 19.000 -0.880 0.000 1.310 504 A HN 0.560 nan 8.150 nan 0.000 0.436 505 V N 0.742 120.352 119.914 -0.506 0.000 2.435 505 V HA 0.735 4.855 4.120 -0.000 0.000 0.290 505 V C -1.086 174.748 176.094 -0.434 0.000 1.030 505 V CA -0.089 62.079 62.300 -0.221 0.000 0.881 505 V CB 0.879 32.715 31.823 0.022 0.000 0.983 505 V HN 0.644 nan 8.190 nan 0.000 0.445 506 F N 2.834 122.731 119.950 -0.087 0.000 2.577 506 F HA 0.692 5.219 4.527 -0.000 0.000 0.318 506 F C 0.040 175.902 175.800 0.103 0.000 1.065 506 F CA -1.028 56.969 58.000 -0.005 0.000 0.929 506 F CB 1.806 40.819 39.000 0.021 0.000 1.237 506 F HN 0.627 nan 8.300 nan 0.000 0.468 507 D N -1.324 119.317 120.400 0.401 0.000 2.712 507 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 507 D C 0.935 177.438 176.300 0.338 0.000 1.123 507 D CA -0.259 53.946 54.000 0.342 0.000 1.109 507 D CB 0.214 41.090 40.800 0.126 0.000 1.313 507 D HN 0.381 nan 8.370 nan 0.000 0.629 508 S N -1.635 114.089 115.700 0.041 0.000 2.419 508 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 508 S C 1.488 176.013 174.600 -0.125 0.000 1.019 508 S CA 2.030 60.139 58.200 -0.153 0.000 0.982 508 S CB -1.051 62.040 63.200 -0.182 0.000 0.789 508 S HN 0.808 nan 8.310 nan 0.000 0.490 509 T N -3.434 111.057 114.554 -0.105 0.000 3.009 509 T HA 0.422 4.771 4.350 -0.000 0.000 0.267 509 T C 0.352 175.061 174.700 0.015 0.000 0.942 509 T CA 0.008 62.020 62.100 -0.147 0.000 0.883 509 T CB 0.323 68.894 68.868 -0.494 0.000 1.192 509 T HN 0.278 nan 8.240 nan 0.000 0.524 510 S N 0.648 116.393 115.700 0.074 0.000 2.671 510 S HA 0.789 5.259 4.470 -0.000 0.000 0.299 510 S C -1.029 173.638 174.600 0.111 0.000 1.116 510 S CA -1.031 57.217 58.200 0.081 0.000 0.912 510 S CB 2.533 65.746 63.200 0.022 0.000 1.130 510 S HN 0.512 nan 8.310 nan 0.000 0.501 511 R N 0.908 121.403 120.500 -0.008 0.000 2.599 511 R HA 0.584 4.923 4.340 -0.000 0.000 0.295 511 R C 0.136 176.292 176.300 -0.240 0.000 0.963 511 R CA -0.365 55.592 56.100 -0.238 0.000 0.883 511 R CB 1.246 31.434 30.300 -0.185 0.000 1.171 511 R HN 0.877 nan 8.270 nan 0.000 0.450 512 S N 3.104 118.603 115.700 -0.335 0.000 2.625 512 S HA 0.242 4.712 4.470 -0.000 0.000 0.262 512 S C 0.189 174.665 174.600 -0.207 0.000 1.223 512 S CA -0.753 57.330 58.200 -0.196 0.000 0.993 512 S CB 0.464 63.597 63.200 -0.112 0.000 1.051 512 S HN 0.741 nan 8.310 nan 0.000 0.562 513 R N 0.445 120.840 120.500 -0.175 0.000 2.623 513 R HA 0.318 4.657 4.340 -0.000 0.000 0.271 513 R C 0.214 176.431 176.300 -0.139 0.000 1.043 513 R CA -0.201 55.781 56.100 -0.198 0.000 1.083 513 R CB -0.185 29.900 30.300 -0.358 0.000 0.974 513 R HN 0.728 nan 8.270 nan 0.000 0.436 514 I N -0.301 120.187 120.570 -0.138 0.000 2.924 514 I HA 0.491 4.661 4.170 -0.000 0.000 0.316 514 I C -0.806 175.253 176.117 -0.095 0.000 1.014 514 I CA -0.817 60.407 61.300 -0.126 0.000 1.106 514 I CB 2.452 40.375 38.000 -0.128 0.000 1.311 514 I HN 0.419 nan 8.210 nan 0.000 0.502 515 T N 2.877 117.368 114.554 -0.105 0.000 3.009 515 T HA 0.381 4.731 4.350 -0.000 0.000 0.346 515 T C -0.248 174.411 174.700 -0.068 0.000 1.092 515 T CA -0.544 61.451 62.100 -0.176 0.000 1.080 515 T CB 0.383 69.013 68.868 -0.397 0.000 1.037 515 T HN 0.524 nan 8.240 nan 0.000 0.487 516 R N 1.504 122.008 120.500 0.007 0.000 2.570 516 R HA 0.139 4.479 4.340 -0.000 0.000 0.277 516 R C 1.840 178.322 176.300 0.303 0.000 1.039 516 R CA -0.210 55.956 56.100 0.111 0.000 1.065 516 R CB 0.656 31.002 30.300 0.076 0.000 0.964 516 R HN 0.516 nan 8.270 nan 0.000 0.428 517 V N -0.222 119.908 119.914 0.360 0.000 2.488 517 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 517 V C 0.811 177.030 176.094 0.209 0.000 1.046 517 V CA 1.682 64.226 62.300 0.405 0.000 1.053 517 V CB 0.359 32.241 31.823 0.098 0.000 0.679 517 V HN 0.649 nan 8.190 nan 0.000 0.458 518 S N -0.909 114.872 115.700 0.135 0.000 3.287 518 S HA 0.505 4.975 4.470 -0.000 0.000 0.324 518 S C 0.106 174.754 174.600 0.081 0.000 1.205 518 S CA 0.159 58.410 58.200 0.085 0.000 1.020 518 S CB 1.046 64.266 63.200 0.034 0.000 1.398 518 S HN 1.131 nan 8.310 nan 0.000 0.679 519 S N 0.848 116.587 115.700 0.065 0.000 2.617 519 S HA 0.302 4.772 4.470 -0.000 0.000 0.259 519 S C 0.930 175.564 174.600 0.057 0.000 1.301 519 S CA 0.287 58.523 58.200 0.060 0.000 0.984 519 S CB 0.616 63.853 63.200 0.062 0.000 0.954 519 S HN 0.537 nan 8.310 nan 0.000 0.572 520 S N 0.605 116.333 115.700 0.047 0.000 2.489 520 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 520 S C 1.763 176.388 174.600 0.043 0.000 0.995 520 S CA 0.776 59.002 58.200 0.042 0.000 0.934 520 S CB -0.467 62.753 63.200 0.033 0.000 0.771 520 S HN 0.892 nan 8.310 nan 0.000 0.522 521 S N 0.595 116.320 115.700 0.043 0.000 2.577 521 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 521 S C 0.448 175.076 174.600 0.046 0.000 0.962 521 S CA -0.383 57.840 58.200 0.039 0.000 0.921 521 S CB -0.285 62.933 63.200 0.030 0.000 0.789 521 S HN 0.172 nan 8.310 nan 0.000 0.497 522 T N 3.526 118.115 114.554 0.058 0.000 2.817 522 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 522 T C 0.103 174.858 174.700 0.091 0.000 0.958 522 T CA 0.006 62.148 62.100 0.069 0.000 1.157 522 T CB 0.511 69.422 68.868 0.071 0.000 0.898 522 T HN 0.220 nan 8.240 nan 0.000 0.536 523 K N 1.833 122.295 120.400 0.104 0.000 2.168 523 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 523 K C -0.253 176.557 176.600 0.349 0.000 1.010 523 K CA -0.180 56.226 56.287 0.197 0.000 0.929 523 K CB 0.740 33.298 32.500 0.096 0.000 0.998 523 K HN 0.751 nan 8.250 nan 0.000 0.479 524 A N 0.615 123.653 122.820 0.364 0.000 2.513 524 A HA 0.641 4.960 4.320 -0.000 0.000 0.296 524 A C -0.462 177.113 177.584 -0.015 0.000 1.052 524 A CA -0.153 52.001 52.037 0.197 0.000 0.714 524 A CB 1.510 20.580 19.000 0.116 0.000 1.279 524 A HN 0.608 nan 8.150 nan 0.000 0.397 525 A N 1.068 123.704 122.820 -0.306 0.000 2.127 525 A HA 0.683 5.002 4.320 -0.000 0.000 0.204 525 A C -0.026 177.296 177.584 -0.436 0.000 1.243 525 A CA 0.759 52.528 52.037 -0.447 0.000 0.887 525 A CB 0.313 18.844 19.000 -0.781 0.000 0.933 525 A HN 1.008 nan 8.150 nan 0.000 0.479 526 Y N -1.107 119.124 120.300 -0.115 0.000 2.592 526 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 526 Y C -0.433 175.503 175.900 0.060 0.000 1.136 526 Y CA -0.387 57.719 58.100 0.011 0.000 1.042 526 Y CB 1.968 40.376 38.460 -0.087 0.000 1.325 526 Y HN 0.080 nan 8.280 nan 0.000 0.457 527 T N -1.201 113.564 114.554 0.352 0.000 3.071 527 T HA 0.571 4.921 4.350 -0.000 0.000 0.311 527 T C -1.233 173.677 174.700 0.349 0.000 1.042 527 T CA -0.715 61.540 62.100 0.259 0.000 1.028 527 T CB 1.612 70.591 68.868 0.184 0.000 1.068 527 T HN 0.691 nan 8.240 nan 0.000 0.451 528 T N 2.123 116.838 114.554 0.269 0.000 2.881 528 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 528 T C -0.827 174.004 174.700 0.219 0.000 0.990 528 T CA -0.361 61.927 62.100 0.314 0.000 0.976 528 T CB 1.056 70.104 68.868 0.299 0.000 0.970 528 T HN 0.753 nan 8.240 nan 0.000 0.438 529 S N 3.160 119.012 115.700 0.254 0.000 2.537 529 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 529 S C -0.677 174.028 174.600 0.176 0.000 1.092 529 S CA -0.727 57.618 58.200 0.241 0.000 1.048 529 S CB 1.884 65.354 63.200 0.450 0.000 1.053 529 S HN 0.799 nan 8.310 nan 0.000 0.501 530 T N 1.598 116.105 114.554 -0.078 0.000 3.011 530 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 530 T C -0.735 173.648 174.700 -0.528 0.000 0.997 530 T CA -0.471 61.372 62.100 -0.428 0.000 1.007 530 T CB 0.458 69.372 68.868 0.076 0.000 1.017 530 T HN 0.680 nan 8.240 nan 0.000 0.443 531 c N 3.855 121.800 118.600 -1.091 0.000 2.391 531 c HA 0.954 5.524 4.570 -0.000 0.000 0.339 531 c C -0.144 173.854 174.090 -0.153 0.000 1.205 531 c CA -0.923 55.092 56.329 -0.524 0.000 1.937 531 c CB -0.678 41.619 42.510 -0.355 0.000 2.341 531 c HN 0.931 nan 8.230 nan 0.000 0.516 532 F N -0.251 119.669 119.950 -0.050 0.000 2.824 532 F HA 0.811 5.338 4.527 -0.000 0.000 0.330 532 F C -0.812 175.074 175.800 0.144 0.000 1.175 532 F CA -1.270 56.766 58.000 0.060 0.000 0.974 532 F CB 1.293 40.306 39.000 0.021 0.000 1.430 532 F HN 0.473 nan 8.300 nan 0.000 0.507 533 K N 0.896 121.576 120.400 0.467 0.000 2.468 533 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 533 K C -2.120 174.762 176.600 0.469 0.000 0.932 533 K CA -0.806 55.689 56.287 0.348 0.000 0.794 533 K CB 2.494 35.103 32.500 0.182 0.000 1.241 533 K HN 0.687 nan 8.250 nan 0.000 0.428 534 V N 5.135 125.272 119.914 0.373 0.000 2.372 534 V HA 0.036 4.156 4.120 -0.000 0.000 0.261 534 V C 1.289 177.411 176.094 0.046 0.000 1.055 534 V CA -0.315 62.048 62.300 0.106 0.000 0.930 534 V CB 1.017 32.885 31.823 0.074 0.000 1.031 534 V HN 0.733 nan 8.190 nan 0.000 0.479 535 V N 4.480 124.396 119.914 0.003 0.000 2.490 535 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 535 V C 2.475 178.558 176.094 -0.019 0.000 1.061 535 V CA 1.596 63.903 62.300 0.012 0.000 1.064 535 V CB -0.487 31.350 31.823 0.023 0.000 0.670 535 V HN 0.877 nan 8.190 nan 0.000 0.461 536 K N 1.148 121.507 120.400 -0.068 0.000 1.973 536 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 536 K C 2.220 178.804 176.600 -0.027 0.000 1.047 536 K CA 2.481 58.732 56.287 -0.060 0.000 0.937 536 K CB -0.774 31.664 32.500 -0.104 0.000 0.721 536 K HN 0.624 nan 8.250 nan 0.000 0.440 537 T N -1.112 113.433 114.554 -0.016 0.000 3.148 537 T HA -0.022 4.328 4.350 -0.000 0.000 0.253 537 T C 0.716 175.430 174.700 0.022 0.000 1.134 537 T CA 0.418 62.526 62.100 0.014 0.000 1.051 537 T CB -0.396 68.499 68.868 0.045 0.000 0.959 537 T HN 0.410 nan 8.240 nan 0.000 0.525 538 N N 1.376 120.091 118.700 0.025 0.000 2.714 538 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 538 N C -1.202 174.313 175.510 0.007 0.000 1.014 538 N CA 0.652 53.716 53.050 0.025 0.000 0.735 538 N CB -0.714 37.781 38.487 0.013 0.000 0.924 538 N HN 0.661 nan 8.380 nan 0.000 0.540 539 K N 0.719 121.139 120.400 0.033 0.000 2.274 539 K HA 0.294 4.613 4.320 -0.000 0.000 0.262 539 K C -0.299 176.192 176.600 -0.182 0.000 0.961 539 K CA -0.497 55.726 56.287 -0.107 0.000 0.833 539 K CB 1.490 33.921 32.500 -0.115 0.000 1.102 539 K HN -0.020 nan 8.250 nan 0.000 0.436 540 T N 2.791 117.141 114.554 -0.340 0.000 2.817 540 T HA 0.300 4.650 4.350 -0.000 0.000 0.293 540 T C -0.726 173.574 174.700 -0.667 0.000 0.964 540 T CA -0.078 61.822 62.100 -0.333 0.000 1.085 540 T CB 0.098 68.818 68.868 -0.247 0.000 0.921 540 T HN 0.265 nan 8.240 nan 0.000 0.502 541 Y N 0.089 120.047 120.300 -0.570 0.000 2.570 541 Y HA 0.565 5.115 4.550 -0.000 0.000 0.345 541 Y C -0.054 175.319 175.900 -0.879 0.000 1.014 541 Y CA -1.206 56.460 58.100 -0.723 0.000 1.063 541 Y CB 1.624 39.582 38.460 -0.836 0.000 1.272 541 Y HN 0.570 nan 8.280 nan 0.000 0.477 542 c N 2.865 121.129 118.600 -0.561 0.000 2.381 542 c HA 0.469 5.039 4.570 -0.000 0.000 0.328 542 c C -0.676 173.223 174.090 -0.318 0.000 1.190 542 c CA -0.933 55.012 56.329 -0.640 0.000 1.369 542 c CB 0.390 42.069 42.510 -1.387 0.000 2.029 542 c HN 0.673 nan 8.230 nan 0.000 0.448 543 L N 3.606 124.756 121.223 -0.123 0.000 2.313 543 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 543 L C 0.252 177.101 176.870 -0.034 0.000 1.092 543 L CA 0.997 55.818 54.840 -0.032 0.000 0.831 543 L CB 0.895 42.875 42.059 -0.130 0.000 1.159 543 L HN 0.680 nan 8.230 nan 0.000 0.442 544 S N 6.238 121.972 115.700 0.057 0.000 2.566 544 S HA 0.587 5.057 4.470 -0.000 0.000 0.324 544 S C -0.430 174.177 174.600 0.012 0.000 1.081 544 S CA -0.628 57.659 58.200 0.145 0.000 1.105 544 S CB 0.155 63.555 63.200 0.333 0.000 0.981 544 S HN 0.573 nan 8.310 nan 0.000 0.464 545 I N 4.337 124.898 120.570 -0.015 0.000 2.304 545 I HA 0.558 4.727 4.170 -0.000 0.000 0.291 545 I C 0.196 176.329 176.117 0.027 0.000 1.018 545 I CA -0.367 60.904 61.300 -0.049 0.000 1.260 545 I CB 1.300 39.278 38.000 -0.037 0.000 1.390 545 I HN 0.668 nan 8.210 nan 0.000 0.475 546 A N 5.850 128.665 122.820 -0.008 0.000 2.374 546 A HA 0.450 4.770 4.320 -0.000 0.000 0.305 546 A C -0.606 176.989 177.584 0.018 0.000 1.053 546 A CA -0.604 51.452 52.037 0.031 0.000 0.726 546 A CB 1.336 20.351 19.000 0.026 0.000 1.229 546 A HN 0.724 nan 8.150 nan 0.000 0.431 547 E N 2.752 122.976 120.200 0.041 0.000 2.089 547 E HA 0.515 4.865 4.350 -0.000 0.000 0.284 547 E C -0.652 175.986 176.600 0.063 0.000 1.023 547 E CA -0.206 56.197 56.400 0.005 0.000 0.819 547 E CB 0.263 29.914 29.700 -0.081 0.000 1.076 547 E HN 0.628 nan 8.360 nan 0.000 0.396 548 I N 0.810 121.513 120.570 0.222 0.000 3.074 548 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 548 I C -0.690 175.660 176.117 0.389 0.000 1.153 548 I CA -0.914 60.597 61.300 0.353 0.000 0.993 548 I CB 2.297 40.380 38.000 0.138 0.000 1.237 548 I HN 0.414 nan 8.210 nan 0.000 0.443 549 S N 2.008 117.832 115.700 0.207 0.000 2.607 549 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 549 S C -1.381 173.207 174.600 -0.021 0.000 1.148 549 S CA -0.768 57.401 58.200 -0.051 0.000 0.833 549 S CB 2.018 64.901 63.200 -0.528 0.000 1.130 549 S HN 0.893 nan 8.310 nan 0.000 0.470 550 N N -0.397 118.316 118.700 0.022 0.000 2.329 550 N HA 0.507 5.247 4.740 -0.000 0.000 0.282 550 N C 1.054 176.584 175.510 0.034 0.000 1.198 550 N CA -0.041 53.067 53.050 0.096 0.000 0.790 550 N CB 2.030 40.686 38.487 0.282 0.000 1.579 550 N HN 0.909 nan 8.380 nan 0.000 0.475 551 T N 0.155 114.696 114.554 -0.021 0.000 2.270 551 T HA -0.285 4.065 4.350 -0.000 0.000 0.212 551 T C 1.416 175.988 174.700 -0.213 0.000 1.575 551 T CA 1.368 63.402 62.100 -0.109 0.000 1.106 551 T CB -0.592 68.214 68.868 -0.104 0.000 0.844 551 T HN 0.337 nan 8.240 nan 0.000 0.414 552 L N 0.182 121.141 121.223 -0.439 0.000 2.554 552 L HA 0.313 4.653 4.340 -0.000 0.000 0.226 552 L C 1.676 178.155 176.870 -0.651 0.000 1.137 552 L CA 0.654 55.134 54.840 -0.600 0.000 0.863 552 L CB -1.658 39.946 42.059 -0.758 0.000 0.985 552 L HN 0.340 nan 8.230 nan 0.000 0.451 553 F N 0.465 120.386 119.950 -0.048 0.000 2.660 553 F HA 0.537 5.064 4.527 -0.000 0.000 0.297 553 F C 1.607 177.372 175.800 -0.058 0.000 1.132 553 F CA 0.002 57.974 58.000 -0.047 0.000 1.372 553 F CB -0.539 38.436 39.000 -0.041 0.000 1.003 553 F HN 0.181 nan 8.300 nan 0.000 0.524 554 G N 0.118 108.924 108.800 0.010 0.000 2.660 554 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 554 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 554 G C -0.355 174.507 174.900 -0.063 0.000 1.345 554 G CA -1.111 43.977 45.100 -0.019 0.000 0.877 554 G HN 0.065 nan 8.290 nan 0.000 0.549 555 E N -0.651 119.510 120.200 -0.065 0.000 2.391 555 E HA 0.422 4.772 4.350 -0.000 0.000 0.255 555 E C 0.638 177.201 176.600 -0.061 0.000 1.187 555 E CA -0.412 55.926 56.400 -0.102 0.000 0.941 555 E CB 0.202 29.882 29.700 -0.034 0.000 1.010 555 E HN 0.297 nan 8.360 nan 0.000 0.458 556 F N 0.850 120.793 119.950 -0.013 0.000 2.647 556 F HA -0.077 4.450 4.527 -0.000 0.000 0.363 556 F C 1.336 177.107 175.800 -0.049 0.000 1.130 556 F CA 1.264 59.254 58.000 -0.018 0.000 1.351 556 F CB 0.149 39.144 39.000 -0.008 0.000 1.026 556 F HN 0.218 nan 8.300 nan 0.000 0.607 557 R N 2.581 123.206 120.500 0.208 0.000 2.566 557 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 557 R C -1.619 174.690 176.300 0.014 0.000 1.071 557 R CA -0.781 55.344 56.100 0.041 0.000 0.915 557 R CB 1.241 31.546 30.300 0.007 0.000 1.228 557 R HN 0.599 nan 8.270 nan 0.000 0.449 558 I N 4.179 124.721 120.570 -0.046 0.000 2.352 558 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 558 I C -0.478 175.578 176.117 -0.103 0.000 1.036 558 I CA -0.481 60.800 61.300 -0.032 0.000 1.336 558 I CB 1.574 39.612 38.000 0.065 0.000 1.407 558 I HN 0.197 nan 8.210 nan 0.000 0.497 559 V N 8.572 128.404 119.914 -0.136 0.000 2.588 559 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 559 V C -2.290 173.647 176.094 -0.262 0.000 1.042 559 V CA -1.594 60.570 62.300 -0.226 0.000 0.877 559 V CB 2.006 33.684 31.823 -0.240 0.000 0.996 559 V HN 0.576 nan 8.190 nan 0.000 0.425 560 P HA 0.565 nan 4.420 nan 0.000 0.290 560 P C -1.406 175.783 177.300 -0.184 0.000 1.276 560 P CA -0.418 62.504 63.100 -0.297 0.000 0.808 560 P CB 1.827 33.234 31.700 -0.488 0.000 0.966 561 L N 2.970 124.125 121.223 -0.113 0.000 2.370 561 L HA 0.590 4.929 4.340 -0.000 0.000 0.266 561 L C -0.392 176.555 176.870 0.129 0.000 1.002 561 L CA -1.083 53.720 54.840 -0.062 0.000 0.818 561 L CB 2.196 44.097 42.059 -0.264 0.000 1.325 561 L HN 0.227 nan 8.230 nan 0.000 0.418 562 L N 3.703 125.074 121.223 0.246 0.000 2.381 562 L HA 0.798 5.138 4.340 -0.000 0.000 0.274 562 L C -0.858 176.179 176.870 0.279 0.000 0.988 562 L CA -0.483 54.504 54.840 0.245 0.000 0.824 562 L CB 2.021 44.232 42.059 0.254 0.000 1.263 562 L HN 0.367 nan 8.230 nan 0.000 0.410 563 V N 1.325 121.330 119.914 0.152 0.000 2.789 563 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 563 V C -0.498 175.546 176.094 -0.083 0.000 1.073 563 V CA -0.759 61.578 62.300 0.062 0.000 0.921 563 V CB 1.695 33.532 31.823 0.023 0.000 1.009 563 V HN 0.881 nan 8.190 nan 0.000 0.426 564 E N 3.166 123.280 120.200 -0.143 0.000 2.319 564 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 564 E C -1.010 175.335 176.600 -0.426 0.000 1.050 564 E CA -0.886 55.226 56.400 -0.479 0.000 0.878 564 E CB 1.376 30.786 29.700 -0.484 0.000 1.066 564 E HN 0.704 nan 8.360 nan 0.000 0.406 565 I N 5.513 125.796 120.570 -0.480 0.000 2.304 565 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 565 I C 0.070 175.991 176.117 -0.327 0.000 1.018 565 I CA -0.211 60.884 61.300 -0.342 0.000 1.260 565 I CB 0.313 38.154 38.000 -0.265 0.000 1.390 565 I HN 0.538 nan 8.210 nan 0.000 0.475 566 L N 6.738 127.671 121.223 -0.483 0.000 2.347 566 L HA 0.662 5.002 4.340 -0.000 0.000 0.268 566 L C -0.083 176.509 176.870 -0.464 0.000 1.019 566 L CA -0.939 53.572 54.840 -0.549 0.000 0.806 566 L CB 1.516 43.057 42.059 -0.863 0.000 1.339 566 L HN 0.541 nan 8.230 nan 0.000 0.463 567 K N -1.325 118.894 120.400 -0.301 0.000 2.532 567 K HA 0.376 4.696 4.320 -0.000 0.000 0.265 567 K C -1.091 175.482 176.600 -0.046 0.000 0.948 567 K CA -0.785 55.350 56.287 -0.254 0.000 0.842 567 K CB 1.386 33.475 32.500 -0.684 0.000 1.392 567 K HN 0.292 nan 8.250 nan 0.000 0.436 568 N N 0.698 119.365 118.700 -0.055 0.000 2.542 568 N HA 0.049 4.789 4.740 -0.000 0.000 0.234 568 N C -1.383 174.065 175.510 -0.102 0.000 1.257 568 N CA 0.346 53.366 53.050 -0.050 0.000 0.883 568 N CB 0.095 38.527 38.487 -0.092 0.000 1.197 568 N HN 0.527 nan 8.380 nan 0.000 0.488 569 D N 0.000 120.325 120.400 -0.124 0.000 6.856 569 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 569 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 569 D CB 0.000 40.714 40.800 -0.144 0.000 0.688 569 D HN 0.000 nan 8.370 nan 0.000 0.683