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 1usr_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 EILKNDGV 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 0.000 174.734 174.900 -0.277 0.000 0.946 124 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 125 A N 3.128 125.700 122.820 -0.413 0.000 2.507 125 A HA 0.680 4.999 4.320 -0.000 0.000 0.235 125 A C -1.556 175.638 177.584 -0.650 0.000 1.070 125 A CA -0.434 51.094 52.037 -0.849 0.000 0.768 125 A CB -0.289 18.072 19.000 -1.065 0.000 1.011 125 A HN 0.508 nan 8.150 nan 0.000 0.502 126 P HA 0.488 nan 4.420 nan 0.000 0.272 126 P C -0.520 176.561 177.300 -0.365 0.000 1.230 126 P CA -0.047 62.798 63.100 -0.425 0.000 0.788 126 P CB 0.575 32.062 31.700 -0.355 0.000 0.949 127 I N 0.129 120.542 120.570 -0.261 0.000 2.913 127 I HA 0.252 4.422 4.170 -0.000 0.000 0.302 127 I C -0.362 175.640 176.117 -0.193 0.000 1.246 127 I CA -1.004 60.147 61.300 -0.250 0.000 1.010 127 I CB 1.515 39.430 38.000 -0.143 0.000 1.259 127 I HN 0.354 nan 8.210 nan 0.000 0.434 128 H N 3.630 122.669 119.070 -0.051 0.000 2.836 128 H HA 0.093 4.649 4.556 -0.000 0.000 0.368 128 H C -0.786 174.569 175.328 0.045 0.000 1.164 128 H CA 0.086 56.092 56.048 -0.069 0.000 1.425 128 H CB 0.395 30.087 29.762 -0.117 0.000 1.414 128 H HN 0.473 nan 8.280 nan 0.000 0.614 129 D N 1.814 122.375 120.400 0.269 0.000 2.419 129 D HA -0.009 4.631 4.640 -0.000 0.000 0.236 129 D C -1.218 175.197 176.300 0.191 0.000 1.165 129 D CA -1.399 52.720 54.000 0.198 0.000 0.882 129 D CB 0.166 41.069 40.800 0.172 0.000 1.201 129 D HN 0.283 nan 8.370 nan 0.000 0.443 130 P HA -0.153 nan 4.420 nan 0.000 0.217 130 P C 0.489 177.776 177.300 -0.021 0.000 1.148 130 P CA 1.084 64.203 63.100 0.032 0.000 0.834 130 P CB 0.233 31.936 31.700 0.004 0.000 0.783 131 D N -2.128 118.189 120.400 -0.137 0.000 2.309 131 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 131 D C 1.222 177.281 176.300 -0.400 0.000 0.968 131 D CA 0.994 54.803 54.000 -0.318 0.000 0.882 131 D CB -0.480 40.011 40.800 -0.516 0.000 0.918 131 D HN 0.274 nan 8.370 nan 0.000 0.503 132 F N 0.300 120.239 119.950 -0.017 0.000 2.714 132 F HA 0.122 4.649 4.527 -0.000 0.000 0.294 132 F C 0.910 176.718 175.800 0.014 0.000 1.120 132 F CA -0.463 57.522 58.000 -0.025 0.000 1.398 132 F CB 0.093 39.013 39.000 -0.133 0.000 1.120 132 F HN -0.205 nan 8.300 nan 0.000 0.589 133 I N 1.439 122.113 120.570 0.173 0.000 2.828 133 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 133 I C 1.501 177.679 176.117 0.103 0.000 1.206 133 I CA 0.629 62.009 61.300 0.133 0.000 1.420 133 I CB -1.019 37.033 38.000 0.088 0.000 1.368 133 I HN 0.507 nan 8.210 nan 0.000 0.556 134 G N 4.924 113.790 108.800 0.110 0.000 2.157 134 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 134 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 134 G C 0.792 175.753 174.900 0.103 0.000 0.979 134 G CA 0.072 45.226 45.100 0.089 0.000 0.650 134 G HN 1.095 nan 8.290 nan 0.000 0.529 135 G N -0.699 108.187 108.800 0.143 0.000 3.596 135 G HA2 0.520 4.480 3.960 -0.000 0.000 0.274 135 G HA3 0.520 4.480 3.960 -0.000 0.000 0.274 135 G C 0.171 175.198 174.900 0.212 0.000 1.007 135 G CA -0.024 45.182 45.100 0.177 0.000 0.825 135 G HN 0.403 nan 8.290 nan 0.000 0.508 136 I N 0.730 121.401 120.570 0.168 0.000 2.433 136 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 136 I C 1.169 177.396 176.117 0.184 0.000 1.001 136 I CA -0.419 60.976 61.300 0.160 0.000 1.119 136 I CB 0.806 38.855 38.000 0.081 0.000 1.289 136 I HN 0.240 nan 8.210 nan 0.000 0.438 137 G N 5.077 114.022 108.800 0.243 0.000 2.249 137 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.273 137 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.273 137 G C 0.215 175.222 174.900 0.179 0.000 1.036 137 G CA 0.168 45.421 45.100 0.255 0.000 0.824 137 G HN 0.528 nan 8.290 nan 0.000 0.504 138 K N -0.101 120.392 120.400 0.155 0.000 2.352 138 K HA 0.437 4.757 4.320 -0.000 0.000 0.240 138 K C 0.274 176.881 176.600 0.011 0.000 1.017 138 K CA -0.949 55.370 56.287 0.052 0.000 0.851 138 K CB 1.167 33.691 32.500 0.041 0.000 1.261 138 K HN 0.367 nan 8.250 nan 0.000 0.451 139 E N 1.457 121.551 120.200 -0.176 0.000 2.415 139 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 139 E C 0.757 177.331 176.600 -0.042 0.000 1.016 139 E CA 0.043 56.248 56.400 -0.326 0.000 0.924 139 E CB 0.332 29.610 29.700 -0.703 0.000 0.961 139 E HN 0.327 nan 8.360 nan 0.000 0.459 140 L N 3.400 124.675 121.223 0.087 0.000 2.102 140 L HA 0.106 4.446 4.340 -0.000 0.000 0.202 140 L C 0.742 177.600 176.870 -0.020 0.000 1.076 140 L CA 0.809 55.676 54.840 0.045 0.000 0.761 140 L CB 0.188 42.282 42.059 0.058 0.000 0.921 140 L HN 0.494 nan 8.230 nan 0.000 0.444 141 I N 0.008 120.563 120.570 -0.025 0.000 2.439 141 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 141 I C -1.103 174.988 176.117 -0.043 0.000 1.021 141 I CA -0.497 60.728 61.300 -0.125 0.000 1.091 141 I CB 2.333 40.092 38.000 -0.402 0.000 1.242 141 I HN -0.320 nan 8.210 nan 0.000 0.439 142 V N 5.531 125.433 119.914 -0.021 0.000 2.334 142 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 142 V C -0.522 175.583 176.094 0.020 0.000 1.016 142 V CA -0.225 62.086 62.300 0.017 0.000 0.832 142 V CB 1.457 33.282 31.823 0.004 0.000 0.999 142 V HN 0.706 nan 8.190 nan 0.000 0.439 143 D N 3.535 123.951 120.400 0.027 0.000 2.736 143 D HA 0.377 5.016 4.640 -0.000 0.000 0.223 143 D C -0.262 176.090 176.300 0.086 0.000 1.231 143 D CA -0.370 53.673 54.000 0.073 0.000 0.818 143 D CB 2.635 43.514 40.800 0.132 0.000 1.587 143 D HN 0.322 nan 8.370 nan 0.000 0.463 144 N N 0.618 119.392 118.700 0.123 0.000 2.325 144 N HA 0.202 4.942 4.740 -0.000 0.000 0.220 144 N C 1.042 176.640 175.510 0.147 0.000 1.176 144 N CA 0.606 53.766 53.050 0.184 0.000 0.861 144 N CB 0.585 39.188 38.487 0.193 0.000 1.230 144 N HN 0.368 nan 8.380 nan 0.000 0.479 145 A N -0.124 122.760 122.820 0.107 0.000 2.123 145 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 145 A C 0.815 178.442 177.584 0.072 0.000 1.152 145 A CA 0.465 52.550 52.037 0.081 0.000 0.728 145 A CB -0.002 19.033 19.000 0.059 0.000 0.814 145 A HN 0.137 nan 8.150 nan 0.000 0.464 146 S N 0.961 116.716 115.700 0.093 0.000 2.654 146 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 146 S C -0.762 173.891 174.600 0.089 0.000 1.180 146 S CA -0.702 57.542 58.200 0.073 0.000 1.021 146 S CB 0.854 64.108 63.200 0.090 0.000 1.018 146 S HN 0.408 nan 8.310 nan 0.000 0.532 147 D N 1.352 121.777 120.400 0.042 0.000 2.350 147 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 147 D C 1.270 177.637 176.300 0.112 0.000 1.119 147 D CA -0.165 53.865 54.000 0.050 0.000 0.886 147 D CB 1.427 42.233 40.800 0.010 0.000 1.195 147 D HN 0.151 nan 8.370 nan 0.000 0.437 148 V N 2.324 122.308 119.914 0.118 0.000 2.332 148 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 148 V C 2.368 178.586 176.094 0.207 0.000 1.055 148 V CA 2.324 64.733 62.300 0.183 0.000 1.038 148 V CB -0.737 31.124 31.823 0.063 0.000 0.651 148 V HN 0.725 nan 8.190 nan 0.000 0.450 149 T N -1.662 112.944 114.554 0.087 0.000 3.160 149 T HA -0.053 4.297 4.350 -0.000 0.000 0.257 149 T C 1.644 176.358 174.700 0.024 0.000 1.147 149 T CA 0.902 63.025 62.100 0.039 0.000 1.064 149 T CB -0.330 68.523 68.868 -0.024 0.000 0.949 149 T HN 0.617 nan 8.240 nan 0.000 0.526 150 S N -0.169 115.525 115.700 -0.010 0.000 2.527 150 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 150 S C 0.111 174.625 174.600 -0.143 0.000 0.985 150 S CA -0.644 57.478 58.200 -0.130 0.000 0.921 150 S CB -0.636 62.409 63.200 -0.258 0.000 0.772 150 S HN 0.434 nan 8.310 nan 0.000 0.529 151 F N 2.607 122.598 119.950 0.069 0.000 2.404 151 F HA 0.628 5.155 4.527 -0.000 0.000 0.339 151 F C -0.018 175.845 175.800 0.105 0.000 1.105 151 F CA -1.181 56.837 58.000 0.031 0.000 1.087 151 F CB 0.972 39.948 39.000 -0.040 0.000 1.143 151 F HN 0.280 nan 8.300 nan 0.000 0.491 152 Y N 1.384 121.732 120.300 0.079 0.000 2.656 152 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 152 Y C -3.415 172.476 175.900 -0.016 0.000 1.179 152 Y CA -3.490 54.610 58.100 0.000 0.000 1.050 152 Y CB 0.752 39.173 38.460 -0.064 0.000 1.308 152 Y HN 0.243 nan 8.280 nan 0.000 0.456 153 P HA 0.215 nan 4.420 nan 0.000 0.284 153 P C -0.354 176.904 177.300 -0.070 0.000 1.253 153 P CA -0.180 62.884 63.100 -0.061 0.000 0.800 153 P CB 1.963 33.721 31.700 0.097 0.000 0.961 154 S N 2.133 117.733 115.700 -0.168 0.000 2.640 154 S HA 0.521 4.990 4.470 -0.000 0.000 0.262 154 S C 0.592 175.117 174.600 -0.126 0.000 1.232 154 S CA -0.626 57.510 58.200 -0.107 0.000 0.988 154 S CB -0.108 63.022 63.200 -0.117 0.000 1.034 154 S HN 0.668 nan 8.310 nan 0.000 0.569 155 A N 0.053 122.817 122.820 -0.092 0.000 2.386 155 A HA 0.495 4.815 4.320 -0.000 0.000 0.246 155 A C -0.090 177.425 177.584 -0.115 0.000 1.089 155 A CA -0.486 51.463 52.037 -0.147 0.000 0.790 155 A CB -0.680 18.299 19.000 -0.035 0.000 1.042 155 A HN 0.602 nan 8.150 nan 0.000 0.497 156 F N 0.586 120.573 119.950 0.062 0.000 2.563 156 F HA 0.171 4.698 4.527 -0.000 0.000 0.363 156 F C 1.206 177.053 175.800 0.077 0.000 1.123 156 F CA 0.719 58.761 58.000 0.071 0.000 1.307 156 F CB 0.431 39.479 39.000 0.079 0.000 1.115 156 F HN 0.428 nan 8.300 nan 0.000 0.592 157 Q N 1.393 121.377 119.800 0.305 0.000 2.235 157 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 157 Q C -0.662 175.502 176.000 0.273 0.000 0.951 157 Q CA -1.003 54.932 55.803 0.220 0.000 0.890 157 Q CB 1.823 30.657 28.738 0.160 0.000 1.279 157 Q HN 0.471 nan 8.270 nan 0.000 0.444 158 E N 2.075 122.405 120.200 0.218 0.000 2.223 158 E HA 0.208 4.558 4.350 -0.000 0.000 0.282 158 E C -1.090 175.677 176.600 0.278 0.000 1.046 158 E CA 0.200 56.723 56.400 0.206 0.000 0.857 158 E CB 0.207 29.979 29.700 0.121 0.000 1.055 158 E HN 0.618 nan 8.360 nan 0.000 0.409 159 H N 1.412 120.544 119.070 0.104 0.000 2.990 159 H HA 0.368 4.924 4.556 -0.000 0.000 0.336 159 H C -0.938 174.477 175.328 0.145 0.000 1.306 159 H CA -1.214 54.921 56.048 0.145 0.000 1.118 159 H CB 0.354 30.240 29.762 0.208 0.000 1.856 159 H HN 0.428 nan 8.280 nan 0.000 0.538 160 L N 2.187 123.466 121.223 0.093 0.000 2.745 160 L HA -0.015 4.325 4.340 -0.000 0.000 0.273 160 L C 0.063 176.888 176.870 -0.075 0.000 1.156 160 L CA 0.134 55.000 54.840 0.043 0.000 0.982 160 L CB -0.148 42.040 42.059 0.215 0.000 1.295 160 L HN 0.648 nan 8.230 nan 0.000 0.483 161 N N 5.308 123.898 118.700 -0.184 0.000 2.406 161 N HA -0.072 4.668 4.740 -0.000 0.000 0.269 161 N C 0.518 175.952 175.510 -0.127 0.000 1.210 161 N CA -0.154 52.736 53.050 -0.267 0.000 0.966 161 N CB 0.367 38.697 38.487 -0.262 0.000 1.293 161 N HN 0.554 nan 8.380 nan 0.000 0.491 162 F N 2.723 122.588 119.950 -0.142 0.000 2.811 162 F HA 0.398 4.925 4.527 -0.000 0.000 0.301 162 F C 0.178 175.920 175.800 -0.098 0.000 1.151 162 F CA -0.505 57.470 58.000 -0.043 0.000 1.412 162 F CB -0.181 38.847 39.000 0.047 0.000 1.113 162 F HN 0.146 nan 8.300 nan 0.000 0.579 163 I N 2.970 123.147 120.570 -0.655 0.000 2.330 163 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 163 I C -2.315 173.640 176.117 -0.269 0.000 1.001 163 I CA -2.207 58.772 61.300 -0.534 0.000 1.193 163 I CB 1.034 38.588 38.000 -0.744 0.000 1.345 163 I HN -0.204 nan 8.210 nan 0.000 0.461 164 P HA 0.099 nan 4.420 nan 0.000 0.264 164 P C -0.495 176.755 177.300 -0.083 0.000 1.193 164 P CA 0.030 63.000 63.100 -0.215 0.000 0.763 164 P CB 0.740 32.175 31.700 -0.442 0.000 0.810 165 A N 5.342 128.091 122.820 -0.119 0.000 2.269 165 A HA 0.694 5.013 4.320 -0.000 0.000 0.319 165 A C -2.264 175.262 177.584 -0.097 0.000 1.110 165 A CA -1.650 50.325 52.037 -0.103 0.000 0.847 165 A CB -0.608 18.319 19.000 -0.121 0.000 1.161 165 A HN 0.374 nan 8.150 nan 0.000 0.497 166 P HA 0.182 nan 4.420 nan 0.000 0.270 166 P C 0.573 177.825 177.300 -0.080 0.000 1.223 166 P CA 0.390 63.481 63.100 -0.014 0.000 0.785 166 P CB 0.542 32.281 31.700 0.064 0.000 0.923 167 T N -4.015 110.528 114.554 -0.018 0.000 3.084 167 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 167 T C 0.367 175.176 174.700 0.183 0.000 1.008 167 T CA -0.008 62.049 62.100 -0.071 0.000 0.900 167 T CB -0.528 68.304 68.868 -0.060 0.000 1.084 167 T HN 0.543 nan 8.240 nan 0.000 0.538 168 T N -3.095 111.635 114.554 0.294 0.000 2.865 168 T HA 0.664 5.014 4.350 -0.000 0.000 0.294 168 T C 1.363 176.195 174.700 0.220 0.000 1.119 168 T CA -0.152 62.108 62.100 0.268 0.000 1.007 168 T CB 1.282 70.226 68.868 0.128 0.000 1.225 168 T HN -0.036 nan 8.240 nan 0.000 0.515 169 G N 0.183 109.011 108.800 0.047 0.000 2.484 169 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 169 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 169 G C 1.373 176.260 174.900 -0.023 0.000 1.130 169 G CA 0.946 46.008 45.100 -0.064 0.000 0.784 169 G HN 1.073 nan 8.290 nan 0.000 0.543 170 S N -0.444 115.262 115.700 0.011 0.000 2.512 170 S HA 0.366 4.836 4.470 -0.000 0.000 0.216 170 S C 1.432 176.045 174.600 0.022 0.000 1.006 170 S CA 0.353 58.557 58.200 0.007 0.000 0.915 170 S CB 0.227 63.432 63.200 0.009 0.000 0.824 170 S HN 0.434 nan 8.310 nan 0.000 0.497 171 G N 1.445 110.272 108.800 0.044 0.000 2.225 171 G HA2 0.254 4.214 3.960 -0.000 0.000 0.245 171 G HA3 0.254 4.214 3.960 -0.000 0.000 0.245 171 G C -0.159 174.751 174.900 0.017 0.000 1.249 171 G CA -0.050 45.073 45.100 0.038 0.000 0.919 171 G HN 0.553 nan 8.290 nan 0.000 0.486 172 c N 4.575 123.170 118.600 -0.009 0.000 2.258 172 c HA 0.697 5.267 4.570 -0.000 0.000 0.321 172 c C 0.768 174.806 174.090 -0.086 0.000 1.168 172 c CA -0.510 55.812 56.329 -0.012 0.000 1.531 172 c CB -0.839 41.668 42.510 -0.006 0.000 2.095 172 c HN 0.883 nan 8.230 nan 0.000 0.449 173 T N 4.518 119.004 114.554 -0.114 0.000 2.753 173 T HA 0.675 5.024 4.350 -0.000 0.000 0.297 173 T C -0.290 174.226 174.700 -0.307 0.000 0.981 173 T CA -0.505 61.407 62.100 -0.314 0.000 0.956 173 T CB 0.679 69.270 68.868 -0.460 0.000 0.936 173 T HN 0.864 nan 8.240 nan 0.000 0.463 174 R N 2.010 122.318 120.500 -0.319 0.000 2.810 174 R HA 0.547 4.886 4.340 -0.000 0.000 0.266 174 R C -0.755 175.388 176.300 -0.261 0.000 1.061 174 R CA -1.295 54.605 56.100 -0.334 0.000 0.943 174 R CB 1.104 31.177 30.300 -0.379 0.000 1.237 174 R HN 0.521 nan 8.270 nan 0.000 0.459 175 I N 0.241 120.610 120.570 -0.334 0.000 6.963 175 I HA -0.133 4.036 4.170 -0.000 0.000 0.126 175 I C -2.389 173.691 176.117 -0.060 0.000 1.830 175 I CA -0.182 60.987 61.300 -0.219 0.000 2.046 175 I CB -2.143 35.761 38.000 -0.160 0.000 3.568 175 I HN 0.496 nan 8.210 nan 0.000 0.172 176 P HA 0.388 nan 4.420 nan 0.000 0.282 176 P C -0.213 177.121 177.300 0.056 0.000 1.249 176 P CA -0.130 63.021 63.100 0.086 0.000 0.806 176 P CB 2.293 34.167 31.700 0.291 0.000 0.984 177 S N 2.369 118.066 115.700 -0.004 0.000 2.547 177 S HA 0.737 5.206 4.470 -0.000 0.000 0.281 177 S C -1.789 172.983 174.600 0.285 0.000 1.118 177 S CA -0.536 57.729 58.200 0.109 0.000 0.947 177 S CB 0.321 63.550 63.200 0.048 0.000 1.053 177 S HN 0.377 nan 8.310 nan 0.000 0.482 178 F N 3.132 123.219 119.950 0.228 0.000 2.608 178 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 178 F C -1.425 174.536 175.800 0.268 0.000 1.103 178 F CA -0.441 57.746 58.000 0.311 0.000 0.954 178 F CB 1.943 41.173 39.000 0.384 0.000 1.267 178 F HN 0.635 nan 8.300 nan 0.000 0.444 179 D N 5.295 125.447 120.400 -0.415 0.000 2.837 179 D HA 0.475 5.115 4.640 -0.000 0.000 0.220 179 D C -1.741 174.299 176.300 -0.433 0.000 1.236 179 D CA -0.356 53.533 54.000 -0.184 0.000 0.838 179 D CB 2.029 42.841 40.800 0.019 0.000 1.647 179 D HN 0.743 nan 8.370 nan 0.000 0.486 180 M N 2.935 122.460 119.600 -0.124 0.000 2.327 180 M HA 0.505 4.985 4.480 -0.000 0.000 0.298 180 M C -1.110 175.218 176.300 0.047 0.000 1.065 180 M CA -0.335 54.935 55.300 -0.050 0.000 0.916 180 M CB 1.615 34.282 32.600 0.113 0.000 1.630 180 M HN 0.522 nan 8.290 nan 0.000 0.442 181 S N 3.201 118.886 115.700 -0.026 0.000 2.745 181 S HA 0.729 5.199 4.470 -0.000 0.000 0.292 181 S C 0.883 175.575 174.600 0.153 0.000 1.127 181 S CA -0.200 58.021 58.200 0.035 0.000 1.007 181 S CB 1.372 64.521 63.200 -0.085 0.000 1.165 181 S HN 0.856 nan 8.310 nan 0.000 0.544 182 A N 0.080 122.993 122.820 0.154 0.000 2.248 182 A HA 0.130 4.450 4.320 -0.000 0.000 0.210 182 A C 1.836 179.542 177.584 0.202 0.000 1.174 182 A CA 1.556 53.713 52.037 0.201 0.000 0.750 182 A CB -1.375 17.716 19.000 0.152 0.000 0.780 182 A HN 1.084 nan 8.150 nan 0.000 0.478 183 T N -4.041 110.544 114.554 0.051 0.000 3.028 183 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 183 T C 0.541 174.890 174.700 -0.586 0.000 0.979 183 T CA 0.572 62.566 62.100 -0.177 0.000 1.004 183 T CB -0.011 68.883 68.868 0.043 0.000 1.120 183 T HN 0.692 nan 8.240 nan 0.000 0.482 184 H N -0.058 118.784 119.070 -0.379 0.000 2.990 184 H HA 0.563 5.119 4.556 -0.000 0.000 0.336 184 H C -1.706 173.626 175.328 0.007 0.000 1.306 184 H CA -1.550 54.312 56.048 -0.309 0.000 1.118 184 H CB 0.690 30.337 29.762 -0.192 0.000 1.856 184 H HN 0.386 nan 8.280 nan 0.000 0.538 185 Y N -0.660 119.648 120.300 0.014 0.000 2.549 185 Y HA 0.725 5.275 4.550 -0.000 0.000 0.339 185 Y C -1.069 174.743 175.900 -0.147 0.000 1.053 185 Y CA -1.343 56.656 58.100 -0.169 0.000 1.105 185 Y CB 1.229 39.653 38.460 -0.061 0.000 1.258 185 Y HN 0.718 nan 8.280 nan 0.000 0.478 186 c N 2.633 121.169 118.600 -0.108 0.000 2.626 186 c HA 0.686 5.256 4.570 -0.000 0.000 0.310 186 c C -1.324 172.831 174.090 0.109 0.000 1.191 186 c CA -0.850 55.483 56.329 0.006 0.000 1.517 186 c CB 0.685 43.179 42.510 -0.027 0.000 2.102 186 c HN 0.892 nan 8.230 nan 0.000 0.479 187 Y N 0.741 121.136 120.300 0.159 0.000 2.544 187 Y HA 0.746 5.295 4.550 -0.000 0.000 0.342 187 Y C -0.370 175.609 175.900 0.131 0.000 1.062 187 Y CA -0.095 58.183 58.100 0.298 0.000 1.023 187 Y CB 2.070 40.908 38.460 0.629 0.000 1.308 187 Y HN 0.712 nan 8.280 nan 0.000 0.457 188 T N 4.931 118.931 114.554 -0.923 0.000 2.885 188 T HA 0.507 4.857 4.350 -0.000 0.000 0.322 188 T C -2.101 172.179 174.700 -0.700 0.000 1.387 188 T CA -0.511 61.176 62.100 -0.688 0.000 1.041 188 T CB 0.819 69.507 68.868 -0.300 0.000 1.287 188 T HN 0.971 nan 8.240 nan 0.000 0.491 189 H N 1.788 120.676 119.070 -0.303 0.000 3.037 189 H HA 0.519 5.075 4.556 -0.000 0.000 0.355 189 H C -1.240 174.025 175.328 -0.106 0.000 1.263 189 H CA -1.040 54.905 56.048 -0.172 0.000 1.129 189 H CB 1.393 31.129 29.762 -0.043 0.000 1.861 189 H HN 0.527 nan 8.280 nan 0.000 0.546 190 N N 1.210 119.959 118.700 0.081 0.000 2.509 190 N HA 0.293 5.032 4.740 -0.000 0.000 0.287 190 N C -1.207 174.231 175.510 -0.119 0.000 1.121 190 N CA -0.330 52.688 53.050 -0.054 0.000 0.977 190 N CB 1.897 40.309 38.487 -0.125 0.000 1.167 190 N HN 0.360 nan 8.380 nan 0.000 0.476 191 V N 4.316 124.057 119.914 -0.288 0.000 2.577 191 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 191 V C -0.198 175.660 176.094 -0.394 0.000 1.042 191 V CA -0.658 61.404 62.300 -0.397 0.000 0.872 191 V CB 1.505 32.925 31.823 -0.672 0.000 0.998 191 V HN 0.527 nan 8.190 nan 0.000 0.423 192 I N 4.903 125.350 120.570 -0.205 0.000 2.406 192 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 192 I C 0.921 177.016 176.117 -0.037 0.000 0.999 192 I CA -0.518 60.711 61.300 -0.119 0.000 1.124 192 I CB 2.166 40.110 38.000 -0.094 0.000 1.289 192 I HN 0.521 nan 8.210 nan 0.000 0.441 193 L N 3.482 124.718 121.223 0.021 0.000 1.994 193 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 193 L C 2.458 179.353 176.870 0.041 0.000 1.071 193 L CA 1.751 56.626 54.840 0.058 0.000 0.745 193 L CB -0.469 41.645 42.059 0.092 0.000 0.892 193 L HN 0.833 nan 8.230 nan 0.000 0.431 194 S N -1.179 114.542 115.700 0.036 0.000 2.496 194 S HA 0.282 4.752 4.470 -0.000 0.000 0.224 194 S C 0.829 175.441 174.600 0.021 0.000 0.996 194 S CA 0.261 58.479 58.200 0.030 0.000 0.927 194 S CB 0.177 63.398 63.200 0.036 0.000 0.774 194 S HN 0.537 nan 8.310 nan 0.000 0.524 195 G N -1.076 107.733 108.800 0.015 0.000 2.352 195 G HA2 0.161 4.121 3.960 -0.000 0.000 0.302 195 G HA3 0.161 4.121 3.960 -0.000 0.000 0.302 195 G C 0.077 174.985 174.900 0.014 0.000 1.370 195 G CA -0.376 44.733 45.100 0.014 0.000 0.918 195 G HN 0.184 nan 8.290 nan 0.000 0.610 196 c N -0.027 118.590 118.600 0.029 0.000 2.456 196 c HA 0.035 4.605 4.570 -0.000 0.000 0.279 196 c C 2.533 176.643 174.090 0.034 0.000 1.427 196 c CA 1.174 57.523 56.329 0.033 0.000 1.778 196 c CB -1.051 41.516 42.510 0.095 0.000 1.842 196 c HN 0.714 nan 8.230 nan 0.000 0.531 197 R N 1.027 121.554 120.500 0.044 0.000 2.297 197 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 197 R C 0.162 176.506 176.300 0.074 0.000 0.943 197 R CA 0.105 56.241 56.100 0.060 0.000 1.038 197 R CB -0.935 29.397 30.300 0.054 0.000 0.957 197 R HN 0.379 nan 8.270 nan 0.000 0.484 198 D N 0.486 120.919 120.400 0.055 0.000 2.308 198 D HA -0.008 4.632 4.640 -0.000 0.000 0.251 198 D C -0.131 176.217 176.300 0.081 0.000 1.127 198 D CA -0.050 53.992 54.000 0.071 0.000 0.876 198 D CB 0.506 41.336 40.800 0.049 0.000 1.176 198 D HN 0.165 nan 8.370 nan 0.000 0.446 199 H N 2.099 121.193 119.070 0.039 0.000 2.785 199 H HA 0.100 4.656 4.556 -0.000 0.000 0.268 199 H C 1.275 176.637 175.328 0.058 0.000 1.153 199 H CA 0.520 56.593 56.048 0.041 0.000 1.111 199 H CB 0.566 30.355 29.762 0.046 0.000 1.633 199 H HN 0.442 nan 8.280 nan 0.000 0.576 200 S N -0.580 115.227 115.700 0.178 0.000 2.348 200 S HA -0.104 4.365 4.470 -0.000 0.000 0.221 200 S C 0.853 175.578 174.600 0.209 0.000 1.033 200 S CA 0.954 59.257 58.200 0.172 0.000 1.010 200 S CB 0.093 63.371 63.200 0.129 0.000 0.891 200 S HN 0.573 nan 8.310 nan 0.000 0.442 201 H N -0.165 118.926 119.070 0.035 0.000 2.990 201 H HA 0.640 5.196 4.556 -0.000 0.000 0.336 201 H C -0.949 174.380 175.328 0.000 0.000 1.306 201 H CA -0.142 55.919 56.048 0.023 0.000 1.118 201 H CB 1.737 31.523 29.762 0.041 0.000 1.856 201 H HN 0.479 nan 8.280 nan 0.000 0.538 202 S N 0.780 115.988 115.700 -0.819 0.000 2.636 202 S HA 0.513 4.983 4.470 -0.000 0.000 0.266 202 S C -1.641 172.655 174.600 -0.506 0.000 1.147 202 S CA -0.674 57.218 58.200 -0.513 0.000 0.815 202 S CB 1.699 64.701 63.200 -0.330 0.000 1.119 202 S HN 1.142 nan 8.310 nan 0.000 0.470 203 H N -1.105 117.799 119.070 -0.276 0.000 2.941 203 H HA 0.832 5.388 4.556 -0.000 0.000 0.344 203 H C -1.280 173.996 175.328 -0.087 0.000 1.235 203 H CA -1.031 54.914 56.048 -0.171 0.000 1.149 203 H CB 0.951 30.657 29.762 -0.094 0.000 1.885 203 H HN 0.579 nan 8.280 nan 0.000 0.558 204 Q N 0.629 120.451 119.800 0.036 0.000 2.345 204 Q HA 0.201 4.541 4.340 -0.000 0.000 0.268 204 Q C -1.496 174.542 176.000 0.063 0.000 1.054 204 Q CA -0.923 54.870 55.803 -0.016 0.000 0.835 204 Q CB 2.984 31.655 28.738 -0.112 0.000 1.339 204 Q HN 0.757 nan 8.270 nan 0.000 0.447 205 Y N 1.983 122.228 120.300 -0.092 0.000 2.320 205 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 205 Y C -1.427 174.367 175.900 -0.178 0.000 1.055 205 Y CA -0.567 57.451 58.100 -0.138 0.000 1.143 205 Y CB 0.702 38.977 38.460 -0.309 0.000 1.193 205 Y HN 0.569 nan 8.280 nan 0.000 0.477 206 L N 5.767 126.445 121.223 -0.908 0.000 2.386 206 L HA 0.895 5.235 4.340 -0.000 0.000 0.271 206 L C -1.172 175.263 176.870 -0.724 0.000 0.993 206 L CA -0.962 53.484 54.840 -0.658 0.000 0.819 206 L CB 1.842 43.686 42.059 -0.358 0.000 1.294 206 L HN 0.852 nan 8.230 nan 0.000 0.414 207 A N 4.546 127.173 122.820 -0.322 0.000 2.486 207 A HA 0.738 5.058 4.320 -0.000 0.000 0.300 207 A C -1.903 175.699 177.584 0.030 0.000 1.048 207 A CA -0.438 51.559 52.037 -0.067 0.000 0.696 207 A CB 1.910 21.055 19.000 0.242 0.000 1.278 207 A HN 0.666 nan 8.150 nan 0.000 0.405 208 L N 2.307 123.503 121.223 -0.044 0.000 2.381 208 L HA 0.862 5.202 4.340 -0.000 0.000 0.274 208 L C 0.051 176.735 176.870 -0.310 0.000 0.988 208 L CA 0.009 54.765 54.840 -0.140 0.000 0.824 208 L CB 1.862 43.875 42.059 -0.077 0.000 1.263 208 L HN 1.065 nan 8.230 nan 0.000 0.410 209 G N 3.175 111.480 108.800 -0.825 0.000 2.682 209 G HA2 0.656 4.616 3.960 -0.000 0.000 0.303 209 G HA3 0.656 4.616 3.960 -0.000 0.000 0.303 209 G C -1.589 172.793 174.900 -0.862 0.000 1.341 209 G CA -0.026 44.547 45.100 -0.877 0.000 0.784 209 G HN 0.809 nan 8.290 nan 0.000 0.497 210 V N -2.331 117.412 119.914 -0.285 0.000 3.114 210 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 210 V C -0.513 175.651 176.094 0.116 0.000 1.168 210 V CA -1.155 61.152 62.300 0.011 0.000 1.015 210 V CB 1.577 33.319 31.823 -0.134 0.000 1.050 210 V HN 0.764 nan 8.190 nan 0.000 0.433 211 L N 2.971 124.188 121.223 -0.010 0.000 2.350 211 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 211 L C 0.453 176.969 176.870 -0.590 0.000 1.099 211 L CA -0.286 54.056 54.840 -0.830 0.000 0.808 211 L CB 1.044 41.905 42.059 -1.997 0.000 1.149 211 L HN 0.800 nan 8.230 nan 0.000 0.442 212 R N 0.972 121.106 120.500 -0.611 0.000 2.831 212 R HA 0.701 5.041 4.340 -0.000 0.000 0.266 212 R C -1.191 174.922 176.300 -0.312 0.000 1.051 212 R CA -0.895 54.971 56.100 -0.391 0.000 0.943 212 R CB 1.922 31.718 30.300 -0.840 0.000 1.228 212 R HN 0.594 nan 8.270 nan 0.000 0.467 213 T N -1.995 112.493 114.554 -0.111 0.000 2.900 213 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 213 T C 0.329 175.201 174.700 0.286 0.000 1.044 213 T CA -0.785 61.359 62.100 0.074 0.000 0.995 213 T CB 1.812 70.654 68.868 -0.044 0.000 1.072 213 T HN 0.669 nan 8.240 nan 0.000 0.473 214 T N -0.158 114.616 114.554 0.366 0.000 2.732 214 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 214 T C 1.894 176.679 174.700 0.141 0.000 0.993 214 T CA -0.273 61.995 62.100 0.280 0.000 0.966 214 T CB 0.194 69.166 68.868 0.174 0.000 1.047 214 T HN 0.963 nan 8.240 nan 0.000 0.527 215 A N 0.568 123.446 122.820 0.096 0.000 1.972 215 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 215 A C 2.385 179.996 177.584 0.045 0.000 1.169 215 A CA 1.852 53.924 52.037 0.059 0.000 0.635 215 A CB -1.608 17.418 19.000 0.043 0.000 0.810 215 A HN 1.075 nan 8.150 nan 0.000 0.446 216 T N -4.171 110.414 114.554 0.051 0.000 3.148 216 T HA 0.395 4.745 4.350 -0.000 0.000 0.253 216 T C 1.307 176.032 174.700 0.042 0.000 1.134 216 T CA 0.996 63.120 62.100 0.041 0.000 1.051 216 T CB -0.074 68.818 68.868 0.041 0.000 0.959 216 T HN 1.666 nan 8.240 nan 0.000 0.525 217 G N 1.509 110.337 108.800 0.046 0.000 2.141 217 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 217 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 217 G C 0.114 175.037 174.900 0.039 0.000 0.982 217 G CA -0.327 44.788 45.100 0.024 0.000 0.662 217 G HN 0.635 nan 8.290 nan 0.000 0.527 218 R N 0.370 120.922 120.500 0.087 0.000 2.390 218 R HA 0.532 4.872 4.340 -0.000 0.000 0.291 218 R C 1.272 177.676 176.300 0.173 0.000 1.070 218 R CA -0.069 56.096 56.100 0.109 0.000 1.014 218 R CB 0.669 31.047 30.300 0.132 0.000 1.007 218 R HN 0.624 nan 8.270 nan 0.000 0.466 219 I N 0.777 121.402 120.570 0.092 0.000 2.532 219 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 219 I C -0.684 175.588 176.117 0.258 0.000 1.014 219 I CA -0.593 60.774 61.300 0.112 0.000 1.340 219 I CB 0.850 38.832 38.000 -0.029 0.000 1.422 219 I HN 0.477 nan 8.210 nan 0.000 0.528 220 F N 2.665 122.616 119.950 0.002 0.000 2.628 220 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 220 F C -1.878 173.875 175.800 -0.080 0.000 1.108 220 F CA -1.394 56.653 58.000 0.078 0.000 0.971 220 F CB 0.720 39.801 39.000 0.135 0.000 1.279 220 F HN 0.280 nan 8.300 nan 0.000 0.441 221 F N 1.933 121.961 119.950 0.129 0.000 2.413 221 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 221 F C 0.809 176.745 175.800 0.226 0.000 1.122 221 F CA -0.221 57.715 58.000 -0.105 0.000 1.160 221 F CB 1.318 39.890 39.000 -0.713 0.000 1.146 221 F HN 0.646 nan 8.300 nan 0.000 0.514 222 S N 3.147 119.055 115.700 0.346 0.000 2.434 222 S HA 0.256 4.726 4.470 -0.000 0.000 0.318 222 S C 0.035 174.807 174.600 0.287 0.000 1.062 222 S CA -0.844 57.576 58.200 0.366 0.000 1.116 222 S CB -0.278 63.076 63.200 0.257 0.000 0.977 222 S HN 0.685 nan 8.310 nan 0.000 0.480 223 T N 3.871 118.622 114.554 0.328 0.000 2.851 223 T HA 0.362 4.712 4.350 -0.000 0.000 0.298 223 T C 1.245 176.014 174.700 0.115 0.000 0.977 223 T CA -0.618 61.609 62.100 0.212 0.000 1.126 223 T CB 0.718 69.781 68.868 0.324 0.000 0.916 223 T HN 0.567 nan 8.240 nan 0.000 0.529 224 L N 0.888 122.126 121.223 0.025 0.000 2.388 224 L HA 0.322 4.662 4.340 -0.000 0.000 0.209 224 L C 1.137 178.025 176.870 0.030 0.000 1.061 224 L CA 0.140 54.993 54.840 0.022 0.000 0.834 224 L CB 0.082 42.128 42.059 -0.021 0.000 1.029 224 L HN 0.434 nan 8.230 nan 0.000 0.473 225 R N 0.390 120.901 120.500 0.019 0.000 2.451 225 R HA 0.415 4.755 4.340 -0.000 0.000 0.307 225 R C -1.029 175.284 176.300 0.022 0.000 0.965 225 R CA -0.097 56.011 56.100 0.014 0.000 0.865 225 R CB 1.789 32.080 30.300 -0.014 0.000 1.174 225 R HN -0.184 nan 8.270 nan 0.000 0.455 226 S N 4.623 120.357 115.700 0.056 0.000 2.707 226 S HA 0.674 5.144 4.470 -0.000 0.000 0.312 226 S C -0.263 174.385 174.600 0.081 0.000 1.116 226 S CA -0.703 57.562 58.200 0.108 0.000 1.078 226 S CB 0.090 63.450 63.200 0.266 0.000 0.997 226 S HN 0.564 nan 8.310 nan 0.000 0.477 227 I N 1.100 121.637 120.570 -0.055 0.000 3.042 227 I HA 0.750 4.920 4.170 -0.000 0.000 0.310 227 I C -0.675 175.449 176.117 0.012 0.000 1.117 227 I CA -0.806 60.485 61.300 -0.015 0.000 1.003 227 I CB 2.323 40.278 38.000 -0.076 0.000 1.228 227 I HN 0.339 nan 8.210 nan 0.000 0.443 228 S N 3.722 119.454 115.700 0.053 0.000 2.433 228 S HA 0.583 5.053 4.470 -0.000 0.000 0.310 228 S C -0.693 173.882 174.600 -0.042 0.000 1.097 228 S CA -0.443 57.802 58.200 0.074 0.000 1.103 228 S CB 1.236 64.462 63.200 0.043 0.000 0.992 228 S HN 0.548 nan 8.310 nan 0.000 0.469 229 L N 4.224 125.408 121.223 -0.065 0.000 2.277 229 L HA 0.649 4.988 4.340 -0.000 0.000 0.284 229 L C -1.096 175.740 176.870 -0.055 0.000 1.028 229 L CA 0.005 54.754 54.840 -0.152 0.000 0.835 229 L CB 0.729 42.571 42.059 -0.362 0.000 1.215 229 L HN 0.520 nan 8.230 nan 0.000 0.425 230 D N 2.793 123.166 120.400 -0.045 0.000 2.602 230 D HA 0.443 5.083 4.640 -0.000 0.000 0.245 230 D C -1.127 175.203 176.300 0.050 0.000 1.325 230 D CA -0.283 53.732 54.000 0.026 0.000 0.952 230 D CB 1.340 42.105 40.800 -0.058 0.000 1.317 230 D HN 0.657 nan 8.370 nan 0.000 0.577 231 D N -0.177 120.284 120.400 0.102 0.000 2.961 231 D HA 0.227 4.867 4.640 -0.000 0.000 0.257 231 D C 1.088 177.441 176.300 0.087 0.000 1.211 231 D CA -0.144 53.898 54.000 0.071 0.000 1.066 231 D CB -0.362 40.466 40.800 0.046 0.000 1.291 231 D HN 0.140 nan 8.370 nan 0.000 0.629 232 T N -3.226 111.348 114.554 0.034 0.000 3.160 232 T HA 0.081 4.431 4.350 -0.000 0.000 0.257 232 T C 0.315 175.043 174.700 0.046 0.000 1.147 232 T CA 0.306 62.398 62.100 -0.014 0.000 1.064 232 T CB -0.448 68.407 68.868 -0.022 0.000 0.949 232 T HN 0.345 nan 8.240 nan 0.000 0.526 233 Q N 1.422 121.296 119.800 0.124 0.000 2.274 233 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 233 Q C -0.969 175.147 176.000 0.193 0.000 0.974 233 Q CA -0.840 55.041 55.803 0.129 0.000 0.876 233 Q CB 1.234 30.015 28.738 0.072 0.000 1.297 233 Q HN 0.092 nan 8.270 nan 0.000 0.446 234 N N 2.078 120.869 118.700 0.152 0.000 2.678 234 N HA 0.103 4.843 4.740 -0.000 0.000 0.231 234 N C -1.173 174.348 175.510 0.018 0.000 1.038 234 N CA -0.228 52.874 53.050 0.088 0.000 0.932 234 N CB 0.416 38.988 38.487 0.142 0.000 1.176 234 N HN 0.365 nan 8.380 nan 0.000 0.511 235 R N 2.273 122.760 120.500 -0.021 0.000 2.389 235 R HA 0.347 4.687 4.340 -0.000 0.000 0.295 235 R C -0.123 176.152 176.300 -0.041 0.000 1.075 235 R CA -0.231 55.852 56.100 -0.029 0.000 1.005 235 R CB 0.804 31.079 30.300 -0.042 0.000 0.987 235 R HN 0.271 nan 8.270 nan 0.000 0.452 236 K N 0.368 120.768 120.400 -0.001 0.000 2.482 236 K HA 0.163 4.483 4.320 -0.000 0.000 0.257 236 K C -0.108 176.540 176.600 0.080 0.000 0.969 236 K CA -0.831 55.470 56.287 0.024 0.000 0.842 236 K CB 2.017 34.563 32.500 0.077 0.000 1.359 236 K HN 0.573 nan 8.250 nan 0.000 0.441 237 S N 0.162 115.902 115.700 0.066 0.000 3.581 237 S HA -0.184 4.286 4.470 -0.000 0.000 0.354 237 S C 0.033 174.681 174.600 0.080 0.000 1.059 237 S CA 0.385 58.652 58.200 0.111 0.000 1.060 237 S CB -1.611 61.721 63.200 0.219 0.000 0.908 237 S HN 0.560 nan 8.310 nan 0.000 0.475 238 c N 2.208 120.818 118.600 0.016 0.000 2.644 238 c HA 0.602 5.172 4.570 -0.000 0.000 0.417 238 c C 1.077 175.166 174.090 -0.002 0.000 1.304 238 c CA -0.429 55.886 56.329 -0.023 0.000 2.035 238 c CB 0.773 43.253 42.510 -0.050 0.000 2.673 238 c HN 0.683 nan 8.230 nan 0.000 0.602 239 S N 0.760 116.448 115.700 -0.020 0.000 2.513 239 S HA 0.756 5.226 4.470 -0.000 0.000 0.299 239 S C -0.308 174.400 174.600 0.181 0.000 1.087 239 S CA -0.595 57.667 58.200 0.103 0.000 1.012 239 S CB 1.597 64.922 63.200 0.210 0.000 1.044 239 S HN 0.782 nan 8.310 nan 0.000 0.485 240 V N -0.085 119.989 119.914 0.267 0.000 2.919 240 V HA 1.006 5.126 4.120 -0.000 0.000 0.316 240 V C -0.256 176.031 176.094 0.321 0.000 1.077 240 V CA -0.703 61.770 62.300 0.287 0.000 0.977 240 V CB 1.751 33.648 31.823 0.123 0.000 1.039 240 V HN 0.768 nan 8.190 nan 0.000 0.441 241 S N 1.267 117.118 115.700 0.252 0.000 2.543 241 S HA 0.757 5.226 4.470 -0.000 0.000 0.271 241 S C -0.473 174.161 174.600 0.056 0.000 1.148 241 S CA 0.035 58.303 58.200 0.114 0.000 0.914 241 S CB 1.469 64.656 63.200 -0.020 0.000 1.096 241 S HN 2.037 nan 8.310 nan 0.000 0.471 242 A N 3.601 126.404 122.820 -0.029 0.000 2.347 242 A HA 0.632 4.952 4.320 -0.000 0.000 0.287 242 A C 0.629 178.158 177.584 -0.091 0.000 1.199 242 A CA 0.044 51.995 52.037 -0.144 0.000 0.851 242 A CB -0.417 18.318 19.000 -0.441 0.000 1.118 242 A HN 1.084 nan 8.150 nan 0.000 0.525 243 T N 0.067 114.588 114.554 -0.055 0.000 2.940 243 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 243 T C -2.386 172.201 174.700 -0.189 0.000 1.045 243 T CA -1.892 60.023 62.100 -0.308 0.000 1.018 243 T CB 1.536 70.238 68.868 -0.276 0.000 1.151 243 T HN 0.145 nan 8.240 nan 0.000 0.529 244 P HA 0.130 nan 4.420 nan 0.000 0.228 244 P C 0.947 178.275 177.300 0.048 0.000 1.151 244 P CA 0.711 63.748 63.100 -0.103 0.000 0.770 244 P CB -0.020 31.549 31.700 -0.217 0.000 0.786 245 L N -3.290 117.854 121.223 -0.132 0.000 2.640 245 L HA 0.378 4.718 4.340 -0.000 0.000 0.230 245 L C 1.298 177.755 176.870 -0.688 0.000 1.123 245 L CA 0.146 54.851 54.840 -0.224 0.000 0.900 245 L CB -0.105 41.859 42.059 -0.159 0.000 1.146 245 L HN 0.111 nan 8.230 nan 0.000 0.484 246 G N -0.947 107.409 108.800 -0.739 0.000 2.233 246 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.162 246 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.162 246 G C -1.329 173.453 174.900 -0.197 0.000 1.327 246 G CA -0.443 44.107 45.100 -0.917 0.000 1.187 246 G HN -0.103 nan 8.290 nan 0.000 0.479 247 c N 1.955 120.461 118.600 -0.156 0.000 2.294 247 c HA 0.639 5.209 4.570 -0.000 0.000 0.319 247 c C -0.422 173.695 174.090 0.046 0.000 1.164 247 c CA -0.794 55.533 56.329 -0.003 0.000 1.497 247 c CB -0.444 42.067 42.510 0.001 0.000 2.061 247 c HN 0.545 nan 8.230 nan 0.000 0.438 248 D N 2.692 123.166 120.400 0.123 0.000 2.345 248 D HA 0.470 5.110 4.640 -0.000 0.000 0.247 248 D C -0.101 176.408 176.300 0.348 0.000 1.108 248 D CA 0.486 54.641 54.000 0.258 0.000 0.894 248 D CB 0.711 41.755 40.800 0.407 0.000 1.203 248 D HN 0.521 nan 8.370 nan 0.000 0.430 249 M N 2.571 122.354 119.600 0.305 0.000 2.393 249 M HA 0.455 4.935 4.480 -0.000 0.000 0.299 249 M C -2.079 174.208 176.300 -0.023 0.000 1.103 249 M CA -1.051 54.345 55.300 0.160 0.000 0.910 249 M CB 1.685 34.366 32.600 0.135 0.000 1.659 249 M HN 0.257 nan 8.290 nan 0.000 0.445 250 L N 5.177 126.151 121.223 -0.416 0.000 2.325 250 L HA 0.748 5.088 4.340 -0.000 0.000 0.281 250 L C -1.755 174.935 176.870 -0.301 0.000 1.004 250 L CA 0.089 54.597 54.840 -0.555 0.000 0.823 250 L CB 1.405 42.678 42.059 -1.309 0.000 1.236 250 L HN 0.924 nan 8.230 nan 0.000 0.415 251 c N 1.440 119.934 118.600 -0.177 0.000 3.080 251 c HA 0.780 5.350 4.570 -0.000 0.000 0.307 251 c C -0.069 173.937 174.090 -0.140 0.000 1.311 251 c CA -0.726 55.535 56.329 -0.114 0.000 1.533 251 c CB 2.303 44.778 42.510 -0.059 0.000 1.970 251 c HN 0.825 nan 8.230 nan 0.000 0.467 252 S N 0.463 116.091 115.700 -0.119 0.000 2.509 252 S HA 0.502 4.972 4.470 -0.000 0.000 0.297 252 S C -0.848 173.687 174.600 -0.109 0.000 1.118 252 S CA -0.538 57.536 58.200 -0.210 0.000 1.074 252 S CB 0.842 63.821 63.200 -0.368 0.000 1.038 252 S HN 0.563 nan 8.310 nan 0.000 0.498 253 K N 2.352 122.679 120.400 -0.122 0.000 2.367 253 K HA 0.489 4.809 4.320 -0.000 0.000 0.263 253 K C -0.529 176.048 176.600 -0.038 0.000 1.000 253 K CA -0.580 55.679 56.287 -0.048 0.000 0.891 253 K CB 1.259 33.736 32.500 -0.039 0.000 1.117 253 K HN 0.477 nan 8.250 nan 0.000 0.443 254 V N -0.265 119.673 119.914 0.039 0.000 2.732 254 V HA 0.593 4.712 4.120 -0.000 0.000 0.310 254 V C 0.425 176.579 176.094 0.101 0.000 1.053 254 V CA -0.501 61.848 62.300 0.082 0.000 0.957 254 V CB 1.602 33.559 31.823 0.223 0.000 1.018 254 V HN 0.866 nan 8.190 nan 0.000 0.452 255 T N -1.079 113.516 114.554 0.069 0.000 3.399 255 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 255 T C -0.142 174.579 174.700 0.035 0.000 0.983 255 T CA 0.238 62.374 62.100 0.060 0.000 0.967 255 T CB -0.719 68.166 68.868 0.028 0.000 1.186 255 T HN 1.097 nan 8.240 nan 0.000 0.504 256 E N 0.044 120.252 120.200 0.014 0.000 2.416 256 E HA 0.467 4.817 4.350 -0.000 0.000 0.280 256 E C -0.992 175.482 176.600 -0.210 0.000 1.055 256 E CA -1.266 55.098 56.400 -0.059 0.000 0.825 256 E CB 0.475 30.161 29.700 -0.024 0.000 1.312 256 E HN 0.151 nan 8.360 nan 0.000 0.452 257 T N -2.256 112.150 114.554 -0.246 0.000 2.868 257 T HA 0.087 4.437 4.350 -0.000 0.000 0.292 257 T C 1.034 175.687 174.700 -0.079 0.000 1.028 257 T CA 0.049 61.945 62.100 -0.340 0.000 1.059 257 T CB 1.511 70.281 68.868 -0.163 0.000 0.991 257 T HN 0.755 nan 8.240 nan 0.000 0.531 258 E N 0.590 120.791 120.200 0.001 0.000 2.097 258 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 258 E C 1.875 178.627 176.600 0.254 0.000 1.000 258 E CA 1.676 58.148 56.400 0.120 0.000 0.804 258 E CB -0.018 29.770 29.700 0.147 0.000 0.740 258 E HN 0.744 nan 8.360 nan 0.000 0.454 259 E N 0.680 121.061 120.200 0.301 0.000 2.058 259 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 259 E C 2.027 178.775 176.600 0.246 0.000 0.997 259 E CA 1.430 58.048 56.400 0.363 0.000 0.801 259 E CB -0.397 29.444 29.700 0.234 0.000 0.746 259 E HN 0.511 nan 8.360 nan 0.000 0.450 260 E N 0.821 121.101 120.200 0.133 0.000 2.110 260 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 260 E C 1.904 178.549 176.600 0.075 0.000 0.988 260 E CA 0.954 57.405 56.400 0.085 0.000 0.804 260 E CB -0.047 29.672 29.700 0.031 0.000 0.745 260 E HN 0.165 nan 8.360 nan 0.000 0.458 261 D N 0.274 120.711 120.400 0.062 0.000 2.104 261 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 261 D C 1.592 177.862 176.300 -0.051 0.000 0.994 261 D CA 1.146 55.135 54.000 -0.018 0.000 0.830 261 D CB -0.149 40.629 40.800 -0.037 0.000 0.959 261 D HN 0.213 nan 8.370 nan 0.000 0.452 262 Y N 0.602 120.876 120.300 -0.043 0.000 2.403 262 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 262 Y C 2.212 178.127 175.900 0.026 0.000 1.143 262 Y CA 0.946 59.022 58.100 -0.040 0.000 1.257 262 Y CB -0.072 38.327 38.460 -0.101 0.000 0.984 262 Y HN 0.053 nan 8.280 nan 0.000 0.550 263 N N -0.403 118.404 118.700 0.178 0.000 2.376 263 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 263 N C 0.243 175.796 175.510 0.071 0.000 1.024 263 N CA 0.812 53.936 53.050 0.123 0.000 0.893 263 N CB -0.155 38.398 38.487 0.111 0.000 0.980 263 N HN 0.162 nan 8.380 nan 0.000 0.439 264 S N 0.044 115.770 115.700 0.044 0.000 2.489 264 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 264 S C 1.231 175.838 174.600 0.010 0.000 1.230 264 S CA -0.492 57.720 58.200 0.020 0.000 1.053 264 S CB 1.962 65.163 63.200 0.002 0.000 0.955 264 S HN 0.232 nan 8.310 nan 0.000 0.488 265 A N 3.800 126.630 122.820 0.017 0.000 1.908 265 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 265 A C 1.360 178.952 177.584 0.013 0.000 1.181 265 A CA 1.343 53.392 52.037 0.019 0.000 0.627 265 A CB -1.409 17.604 19.000 0.022 0.000 0.818 265 A HN 1.494 nan 8.150 nan 0.000 0.445 266 V N -2.145 117.770 119.914 0.001 0.000 2.872 266 V HA 0.321 4.441 4.120 -0.000 0.000 0.307 266 V C -2.017 174.059 176.094 -0.030 0.000 1.072 266 V CA -1.940 60.358 62.300 -0.005 0.000 1.148 266 V CB 0.078 31.892 31.823 -0.015 0.000 0.954 266 V HN 0.341 nan 8.190 nan 0.000 0.490 267 P HA 0.203 nan 4.420 nan 0.000 0.275 267 P C -0.140 177.040 177.300 -0.199 0.000 1.266 267 P CA -0.165 62.885 63.100 -0.083 0.000 0.793 267 P CB 0.358 32.053 31.700 -0.008 0.000 1.074 268 T N 0.877 115.214 114.554 -0.362 0.000 2.897 268 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 268 T C 0.402 174.857 174.700 -0.409 0.000 1.004 268 T CA -0.365 61.469 62.100 -0.444 0.000 1.106 268 T CB 0.167 68.575 68.868 -0.766 0.000 0.949 268 T HN 0.282 nan 8.240 nan 0.000 0.520 269 L N 3.700 124.749 121.223 -0.291 0.000 2.426 269 L HA 0.462 4.801 4.340 -0.000 0.000 0.271 269 L C -0.400 176.305 176.870 -0.275 0.000 1.169 269 L CA -0.089 54.617 54.840 -0.224 0.000 0.836 269 L CB 0.267 42.245 42.059 -0.135 0.000 1.112 269 L HN 0.637 nan 8.230 nan 0.000 0.465 270 M N 4.301 123.758 119.600 -0.239 0.000 2.593 270 M HA 0.688 5.168 4.480 -0.000 0.000 0.290 270 M C -1.057 175.171 176.300 -0.120 0.000 1.244 270 M CA -0.624 54.538 55.300 -0.230 0.000 0.857 270 M CB 2.347 34.752 32.600 -0.325 0.000 1.738 270 M HN 0.639 nan 8.290 nan 0.000 0.461 271 A N 0.502 123.269 122.820 -0.088 0.000 2.486 271 A HA 0.557 4.877 4.320 -0.000 0.000 0.300 271 A C -1.923 175.678 177.584 0.027 0.000 1.048 271 A CA -0.568 51.457 52.037 -0.019 0.000 0.696 271 A CB 1.233 20.233 19.000 -0.000 0.000 1.278 271 A HN 0.984 nan 8.150 nan 0.000 0.405 272 H N 1.503 120.534 119.070 -0.065 0.000 2.581 272 H HA 0.571 5.126 4.556 -0.000 0.000 0.308 272 H C 0.233 175.526 175.328 -0.059 0.000 1.040 272 H CA -0.053 55.962 56.048 -0.055 0.000 1.231 272 H CB 0.926 30.674 29.762 -0.024 0.000 1.396 272 H HN 0.862 nan 8.280 nan 0.000 0.467 273 G N 3.623 112.403 108.800 -0.034 0.000 2.735 273 G HA2 0.499 4.459 3.960 -0.000 0.000 0.301 273 G HA3 0.499 4.459 3.960 -0.000 0.000 0.301 273 G C -1.300 173.433 174.900 -0.278 0.000 1.279 273 G CA -0.996 43.937 45.100 -0.280 0.000 1.019 273 G HN 0.672 nan 8.290 nan 0.000 0.497 274 R N -0.482 119.739 120.500 -0.466 0.000 2.560 274 R HA 0.307 4.647 4.340 -0.000 0.000 0.267 274 R C -2.098 174.106 176.300 -0.160 0.000 1.150 274 R CA -0.762 55.209 56.100 -0.214 0.000 0.997 274 R CB 1.602 31.757 30.300 -0.241 0.000 1.250 274 R HN 0.502 nan 8.270 nan 0.000 0.433 275 L N 4.329 125.557 121.223 0.009 0.000 2.261 275 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 275 L C 0.070 176.840 176.870 -0.167 0.000 1.059 275 L CA 0.273 55.117 54.840 0.007 0.000 0.816 275 L CB 1.168 43.241 42.059 0.023 0.000 1.191 275 L HN 0.736 nan 8.230 nan 0.000 0.431 276 G N 3.138 111.832 108.800 -0.178 0.000 2.599 276 G HA2 0.198 4.158 3.960 -0.000 0.000 0.264 276 G HA3 0.198 4.158 3.960 -0.000 0.000 0.264 276 G C 0.374 175.110 174.900 -0.273 0.000 1.200 276 G CA -0.439 44.487 45.100 -0.291 0.000 0.896 276 G HN 0.626 nan 8.290 nan 0.000 0.536 277 F N 0.166 120.046 119.950 -0.118 0.000 2.333 277 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 277 F C 2.418 178.162 175.800 -0.094 0.000 1.083 277 F CA 1.268 59.182 58.000 -0.144 0.000 1.395 277 F CB -0.031 38.864 39.000 -0.176 0.000 1.056 277 F HN 0.474 nan 8.300 nan 0.000 0.529 278 D N -1.023 119.425 120.400 0.079 0.000 2.349 278 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 278 D C 1.895 178.203 176.300 0.012 0.000 1.029 278 D CA 0.827 54.853 54.000 0.043 0.000 0.879 278 D CB -0.486 40.337 40.800 0.039 0.000 0.906 278 D HN 0.320 nan 8.370 nan 0.000 0.528 279 G N -0.059 108.737 108.800 -0.007 0.000 2.162 279 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 279 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 279 G C 0.017 174.896 174.900 -0.035 0.000 0.976 279 G CA -0.026 45.062 45.100 -0.020 0.000 0.655 279 G HN 0.388 nan 8.290 nan 0.000 0.533 280 Q N -0.842 118.927 119.800 -0.053 0.000 2.230 280 Q HA 0.577 4.917 4.340 -0.000 0.000 0.253 280 Q C -0.771 175.119 176.000 -0.183 0.000 0.919 280 Q CA -0.754 54.976 55.803 -0.122 0.000 0.908 280 Q CB 1.763 30.430 28.738 -0.119 0.000 1.245 280 Q HN 0.402 nan 8.270 nan 0.000 0.437 281 Y N 2.783 122.853 120.300 -0.384 0.000 2.341 281 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 281 Y C -0.790 174.783 175.900 -0.544 0.000 1.014 281 Y CA -0.354 57.539 58.100 -0.345 0.000 1.111 281 Y CB 0.858 39.192 38.460 -0.209 0.000 1.194 281 Y HN 0.531 nan 8.280 nan 0.000 0.462 282 H N 4.384 122.982 119.070 -0.786 0.000 2.895 282 H HA 0.434 4.990 4.556 -0.000 0.000 0.373 282 H C -1.187 173.644 175.328 -0.829 0.000 1.174 282 H CA -0.823 54.871 56.048 -0.590 0.000 1.144 282 H CB 2.375 31.927 29.762 -0.349 0.000 1.793 282 H HN 0.811 nan 8.280 nan 0.000 0.551 283 E N 0.641 120.629 120.200 -0.354 0.000 2.423 283 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 283 E C -1.538 174.984 176.600 -0.129 0.000 1.030 283 E CA -1.185 55.043 56.400 -0.287 0.000 0.812 283 E CB 2.771 32.353 29.700 -0.196 0.000 1.313 283 E HN 0.205 nan 8.360 nan 0.000 0.456 284 K N 1.144 121.488 120.400 -0.094 0.000 2.535 284 K HA 0.291 4.611 4.320 -0.000 0.000 0.250 284 K C -1.615 174.978 176.600 -0.012 0.000 0.948 284 K CA -0.520 55.740 56.287 -0.045 0.000 0.796 284 K CB 1.576 34.048 32.500 -0.047 0.000 1.216 284 K HN 0.531 nan 8.250 nan 0.000 0.432 285 D N 3.575 123.968 120.400 -0.012 0.000 2.382 285 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 285 D C 0.126 176.421 176.300 -0.008 0.000 1.120 285 D CA 0.095 54.087 54.000 -0.014 0.000 0.890 285 D CB 0.748 41.536 40.800 -0.020 0.000 1.201 285 D HN 0.428 nan 8.370 nan 0.000 0.433 286 L N 1.226 122.442 121.223 -0.012 0.000 2.399 286 L HA 0.116 4.456 4.340 -0.000 0.000 0.266 286 L C 0.855 177.725 176.870 0.001 0.000 1.114 286 L CA -0.615 54.227 54.840 0.004 0.000 0.804 286 L CB 0.585 42.656 42.059 0.019 0.000 1.146 286 L HN 0.255 nan 8.230 nan 0.000 0.451 287 D N 1.047 121.454 120.400 0.010 0.000 2.688 287 D HA 0.067 4.707 4.640 -0.000 0.000 0.228 287 D C 1.189 177.511 176.300 0.037 0.000 1.116 287 D CA -0.277 53.729 54.000 0.010 0.000 1.023 287 D CB 0.413 41.214 40.800 0.002 0.000 1.100 287 D HN 0.353 nan 8.370 nan 0.000 0.487 288 V N 0.912 120.852 119.914 0.043 0.000 2.568 288 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 288 V C 2.121 178.273 176.094 0.097 0.000 1.072 288 V CA 2.104 64.466 62.300 0.104 0.000 1.084 288 V CB -1.707 30.092 31.823 -0.040 0.000 0.676 288 V HN 0.531 nan 8.190 nan 0.000 0.469 289 T N -2.605 111.975 114.554 0.044 0.000 2.833 289 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 289 T C 1.692 176.422 174.700 0.050 0.000 1.054 289 T CA 2.115 64.240 62.100 0.041 0.000 1.135 289 T CB -0.729 68.150 68.868 0.018 0.000 0.869 289 T HN 0.565 nan 8.240 nan 0.000 0.466 290 T N 1.199 115.775 114.554 0.037 0.000 3.044 290 T HA 0.286 4.636 4.350 -0.000 0.000 0.237 290 T C 1.672 176.370 174.700 -0.002 0.000 1.001 290 T CA 0.365 62.475 62.100 0.017 0.000 1.160 290 T CB -0.353 68.515 68.868 -0.001 0.000 0.889 290 T HN 0.171 nan 8.240 nan 0.000 0.442 291 L N 0.729 121.942 121.223 -0.016 0.000 2.012 291 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 291 L C 0.590 177.267 176.870 -0.322 0.000 1.073 291 L CA 1.882 56.635 54.840 -0.146 0.000 0.748 291 L CB -0.491 41.520 42.059 -0.081 0.000 0.891 291 L HN 0.224 nan 8.230 nan 0.000 0.431 292 F N -0.700 119.195 119.950 -0.092 0.000 2.923 292 F HA 0.231 4.758 4.527 -0.000 0.000 0.314 292 F C 1.725 177.618 175.800 0.155 0.000 1.196 292 F CA -0.207 57.745 58.000 -0.080 0.000 1.320 292 F CB -0.380 38.416 39.000 -0.340 0.000 0.953 292 F HN 0.145 nan 8.300 nan 0.000 0.505 293 E N 0.605 120.934 120.200 0.215 0.000 2.147 293 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 293 E C 0.807 177.525 176.600 0.196 0.000 1.005 293 E CA 1.869 58.368 56.400 0.165 0.000 0.810 293 E CB 0.128 29.881 29.700 0.087 0.000 0.736 293 E HN 0.296 nan 8.360 nan 0.000 0.460 294 D N -0.951 119.611 120.400 0.270 0.000 2.328 294 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 294 D C -0.834 175.498 176.300 0.053 0.000 1.066 294 D CA 0.249 54.319 54.000 0.117 0.000 0.861 294 D CB -0.136 40.661 40.800 -0.004 0.000 0.912 294 D HN 0.179 nan 8.370 nan 0.000 0.521 295 W N 0.109 121.449 121.300 0.067 0.000 2.570 295 W HA 0.304 4.964 4.660 -0.000 0.000 0.337 295 W C 1.360 177.864 176.519 -0.024 0.000 1.067 295 W CA -1.024 56.351 57.345 0.050 0.000 1.229 295 W CB 1.051 30.587 29.460 0.127 0.000 1.355 295 W HN -0.313 nan 8.180 nan 0.000 0.555 296 V N -0.669 119.325 119.914 0.134 0.000 3.621 296 V HA 0.703 4.823 4.120 -0.000 0.000 0.263 296 V C 0.363 176.371 176.094 -0.143 0.000 1.272 296 V CA 0.433 62.737 62.300 0.006 0.000 1.080 296 V CB -0.434 31.396 31.823 0.012 0.000 0.816 296 V HN 0.586 nan 8.190 nan 0.000 0.451 297 A N 1.556 124.258 122.820 -0.196 0.000 2.566 297 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 297 A C -1.270 176.133 177.584 -0.302 0.000 1.059 297 A CA -0.191 51.570 52.037 -0.460 0.000 0.691 297 A CB 1.174 19.498 19.000 -1.127 0.000 1.282 297 A HN 0.840 nan 8.150 nan 0.000 0.401 298 N N 0.187 118.532 118.700 -0.592 0.000 2.493 298 N HA 0.669 5.409 4.740 -0.000 0.000 0.279 298 N C -1.635 173.324 175.510 -0.917 0.000 1.082 298 N CA -0.613 52.043 53.050 -0.657 0.000 0.963 298 N CB 1.094 38.937 38.487 -1.073 0.000 1.627 298 N HN 0.444 nan 8.380 nan 0.000 0.499 299 Y N -0.412 119.593 120.300 -0.492 0.000 2.581 299 Y HA 0.639 5.189 4.550 -0.000 0.000 0.345 299 Y C -2.542 173.298 175.900 -0.100 0.000 1.036 299 Y CA -2.287 55.621 58.100 -0.320 0.000 1.042 299 Y CB 2.003 40.288 38.460 -0.292 0.000 1.289 299 Y HN 0.406 nan 8.280 nan 0.000 0.471 300 P HA 0.144 nan 4.420 nan 0.000 0.274 300 P C 0.462 177.964 177.300 0.336 0.000 1.231 300 P CA -0.007 63.175 63.100 0.137 0.000 0.790 300 P CB 0.769 32.461 31.700 -0.014 0.000 0.951 301 G N 1.120 110.121 108.800 0.335 0.000 3.210 301 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 301 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 301 G C 0.868 175.912 174.900 0.239 0.000 1.200 301 G CA 0.452 45.739 45.100 0.312 0.000 0.834 301 G HN 0.569 nan 8.290 nan 0.000 0.524 302 V N -2.961 117.071 119.914 0.197 0.000 0.439 302 V HA -0.289 3.831 4.120 -0.000 0.000 0.091 302 V C 1.635 177.761 176.094 0.054 0.000 2.586 302 V CA 1.901 64.257 62.300 0.092 0.000 3.733 302 V CB -1.918 29.935 31.823 0.051 0.000 1.009 302 V HN 1.226 nan 8.190 nan 0.000 1.056 303 G N 1.100 109.962 108.800 0.104 0.000 2.630 303 G HA2 0.516 4.476 3.960 -0.000 0.000 0.236 303 G HA3 0.516 4.476 3.960 -0.000 0.000 0.236 303 G C 0.582 175.672 174.900 0.315 0.000 1.248 303 G CA 0.314 45.563 45.100 0.248 0.000 0.844 303 G HN 1.896 nan 8.290 nan 0.000 0.588 304 G N -0.795 108.209 108.800 0.340 0.000 2.664 304 G HA2 0.516 4.476 3.960 -0.000 0.000 0.242 304 G HA3 0.516 4.476 3.960 -0.000 0.000 0.242 304 G C 0.540 175.640 174.900 0.334 0.000 1.225 304 G CA 0.307 45.604 45.100 0.329 0.000 0.849 304 G HN 0.889 nan 8.290 nan 0.000 0.581 305 G N -1.540 107.420 108.800 0.268 0.000 2.601 305 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 305 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 305 G C -0.718 174.192 174.900 0.016 0.000 1.246 305 G CA -0.137 44.972 45.100 0.015 0.000 1.012 305 G HN 0.914 nan 8.290 nan 0.000 0.494 306 S N -1.361 114.330 115.700 -0.014 0.000 2.547 306 S HA 0.539 5.009 4.470 -0.000 0.000 0.281 306 S C -1.593 173.115 174.600 0.180 0.000 1.118 306 S CA -0.629 57.635 58.200 0.107 0.000 0.947 306 S CB 1.098 64.375 63.200 0.129 0.000 1.053 306 S HN 0.560 nan 8.310 nan 0.000 0.482 307 F N 5.980 125.970 119.950 0.067 0.000 2.421 307 F HA 0.664 5.191 4.527 -0.000 0.000 0.358 307 F C -0.695 175.183 175.800 0.130 0.000 1.115 307 F CA -0.610 57.455 58.000 0.110 0.000 1.160 307 F CB 0.126 39.171 39.000 0.075 0.000 1.123 307 F HN 0.439 nan 8.300 nan 0.000 0.508 308 I N 5.793 126.136 120.570 -0.380 0.000 2.534 308 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 308 I C -1.032 174.873 176.117 -0.353 0.000 1.077 308 I CA -1.008 60.047 61.300 -0.408 0.000 1.051 308 I CB 1.817 39.433 38.000 -0.641 0.000 1.234 308 I HN 0.424 nan 8.210 nan 0.000 0.425 309 D N 5.427 125.603 120.400 -0.374 0.000 2.735 309 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 309 D C 1.191 177.377 176.300 -0.190 0.000 1.175 309 D CA 1.676 55.556 54.000 -0.200 0.000 0.683 309 D CB -0.828 39.937 40.800 -0.058 0.000 1.008 309 D HN 1.185 nan 8.370 nan 0.000 0.416 310 G N -0.249 108.332 108.800 -0.366 0.000 2.189 310 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 310 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 310 G C 0.418 175.365 174.900 0.077 0.000 0.975 310 G CA 0.898 46.006 45.100 0.014 0.000 0.644 310 G HN 0.613 nan 8.290 nan 0.000 0.537 311 R N -1.179 119.248 120.500 -0.121 0.000 2.854 311 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 311 R C -0.907 175.351 176.300 -0.071 0.000 0.994 311 R CA -0.741 55.304 56.100 -0.092 0.000 0.945 311 R CB 2.701 32.823 30.300 -0.296 0.000 1.194 311 R HN 0.252 nan 8.270 nan 0.000 0.476 312 V N 2.317 122.135 119.914 -0.160 0.000 2.435 312 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 312 V C -1.538 174.247 176.094 -0.515 0.000 1.030 312 V CA -0.599 61.618 62.300 -0.138 0.000 0.881 312 V CB 0.835 32.600 31.823 -0.096 0.000 0.983 312 V HN 0.623 nan 8.190 nan 0.000 0.445 313 W N 6.294 127.366 121.300 -0.380 0.000 2.475 313 W HA 0.701 5.361 4.660 -0.000 0.000 0.317 313 W C -0.819 175.465 176.519 -0.391 0.000 1.046 313 W CA -0.696 56.475 57.345 -0.291 0.000 1.215 313 W CB 1.212 30.562 29.460 -0.184 0.000 1.335 313 W HN 0.364 nan 8.180 nan 0.000 0.471 314 F N 1.571 121.627 119.950 0.177 0.000 2.532 314 F HA 0.455 4.982 4.527 -0.000 0.000 0.321 314 F C 0.578 176.483 175.800 0.176 0.000 1.089 314 F CA -1.248 56.847 58.000 0.159 0.000 0.926 314 F CB 1.966 41.016 39.000 0.084 0.000 1.168 314 F HN 0.130 nan 8.300 nan 0.000 0.459 315 S N 1.914 117.860 115.700 0.410 0.000 2.545 315 S HA 0.670 5.139 4.470 -0.000 0.000 0.275 315 S C -0.890 173.897 174.600 0.313 0.000 1.299 315 S CA -0.392 57.996 58.200 0.314 0.000 1.048 315 S CB 0.868 64.241 63.200 0.288 0.000 0.938 315 S HN 0.620 nan 8.310 nan 0.000 0.496 316 V N 5.661 125.750 119.914 0.292 0.000 3.078 316 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 316 V C -1.934 174.417 176.094 0.428 0.000 1.138 316 V CA -0.627 61.851 62.300 0.296 0.000 1.007 316 V CB 2.127 34.043 31.823 0.155 0.000 1.045 316 V HN 1.030 nan 8.190 nan 0.000 0.432 317 Y N 2.362 122.780 120.300 0.196 0.000 2.624 317 Y HA 0.999 5.548 4.550 -0.000 0.000 0.334 317 Y C -0.441 175.702 175.900 0.405 0.000 1.155 317 Y CA -0.525 57.776 58.100 0.336 0.000 1.046 317 Y CB 1.230 39.859 38.460 0.283 0.000 1.316 317 Y HN 1.336 nan 8.280 nan 0.000 0.457 318 G N -0.387 108.694 108.800 0.468 0.000 2.335 318 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 318 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 318 G C -1.330 173.843 174.900 0.454 0.000 1.261 318 G CA -0.265 45.020 45.100 0.308 0.000 0.871 318 G HN 1.338 nan 8.290 nan 0.000 0.491 319 G N -0.684 108.290 108.800 0.289 0.000 2.416 319 G HA2 0.639 4.599 3.960 -0.000 0.000 0.329 319 G HA3 0.639 4.599 3.960 -0.000 0.000 0.329 319 G C -0.434 174.464 174.900 -0.003 0.000 1.173 319 G CA -0.642 44.625 45.100 0.279 0.000 0.929 319 G HN 0.576 nan 8.290 nan 0.000 0.475 320 L N 0.867 121.995 121.223 -0.158 0.000 2.357 320 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 320 L C 0.656 177.455 176.870 -0.118 0.000 1.080 320 L CA -0.820 53.824 54.840 -0.327 0.000 0.803 320 L CB 1.588 43.402 42.059 -0.408 0.000 1.174 320 L HN 0.373 nan 8.230 nan 0.000 0.443 321 K N 3.973 124.310 120.400 -0.105 0.000 2.383 321 K HA 0.149 4.468 4.320 -0.000 0.000 0.286 321 K C -2.176 174.401 176.600 -0.039 0.000 1.051 321 K CA -1.486 54.783 56.287 -0.031 0.000 0.974 321 K CB 0.518 33.013 32.500 -0.008 0.000 0.968 321 K HN 0.259 nan 8.250 nan 0.000 0.475 322 P HA -0.115 nan 4.420 nan 0.000 0.264 322 P C -0.761 176.530 177.300 -0.016 0.000 1.183 322 P CA 0.348 63.441 63.100 -0.011 0.000 0.763 322 P CB 0.485 32.191 31.700 0.010 0.000 0.807 323 N N -1.508 117.179 118.700 -0.023 0.000 2.878 323 N HA -0.136 4.604 4.740 -0.000 0.000 0.247 323 N C 0.247 175.742 175.510 -0.025 0.000 1.021 323 N CA 1.320 54.357 53.050 -0.021 0.000 0.873 323 N CB -1.993 36.488 38.487 -0.010 0.000 1.128 323 N HN 0.683 nan 8.380 nan 0.000 0.571 324 S N -0.296 115.382 115.700 -0.037 0.000 2.624 324 S HA 0.473 4.943 4.470 -0.000 0.000 0.263 324 S C -1.362 173.213 174.600 -0.042 0.000 1.287 324 S CA -0.970 57.209 58.200 -0.036 0.000 0.990 324 S CB 1.789 64.961 63.200 -0.047 0.000 0.950 324 S HN -0.212 nan 8.310 nan 0.000 0.561 325 P HA -0.058 nan 4.420 nan 0.000 0.215 325 P C 1.523 178.795 177.300 -0.047 0.000 1.157 325 P CA 1.459 64.541 63.100 -0.031 0.000 0.868 325 P CB -0.151 31.539 31.700 -0.017 0.000 0.788 326 S N -0.769 114.893 115.700 -0.064 0.000 2.382 326 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 326 S C 1.773 176.299 174.600 -0.123 0.000 1.027 326 S CA 1.738 59.881 58.200 -0.094 0.000 0.991 326 S CB -1.122 61.991 63.200 -0.145 0.000 0.823 326 S HN 0.285 nan 8.310 nan 0.000 0.469 327 D N 1.117 121.439 120.400 -0.130 0.000 2.084 327 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 327 D C 2.281 178.534 176.300 -0.078 0.000 0.985 327 D CA 1.944 55.876 54.000 -0.115 0.000 0.826 327 D CB -0.342 40.399 40.800 -0.098 0.000 0.978 327 D HN 0.474 nan 8.370 nan 0.000 0.456 328 T N -1.237 113.281 114.554 -0.060 0.000 2.759 328 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 328 T C 2.141 176.812 174.700 -0.048 0.000 1.042 328 T CA 1.998 64.071 62.100 -0.046 0.000 1.140 328 T CB -1.174 67.674 68.868 -0.034 0.000 0.864 328 T HN 0.127 nan 8.240 nan 0.000 0.455 329 V N -0.782 119.100 119.914 -0.052 0.000 2.759 329 V HA 0.009 4.129 4.120 -0.000 0.000 0.256 329 V C 2.256 178.311 176.094 -0.065 0.000 1.080 329 V CA 1.133 63.403 62.300 -0.051 0.000 1.101 329 V CB -0.823 30.973 31.823 -0.044 0.000 0.698 329 V HN 0.339 nan 8.190 nan 0.000 0.477 330 Q N 0.496 120.247 119.800 -0.082 0.000 2.384 330 Q HA 0.187 4.527 4.340 -0.000 0.000 0.207 330 Q C 0.791 176.721 176.000 -0.118 0.000 0.904 330 Q CA 0.121 55.856 55.803 -0.113 0.000 0.933 330 Q CB 0.222 28.883 28.738 -0.127 0.000 1.077 330 Q HN 0.798 nan 8.270 nan 0.000 0.522 331 E N 0.461 120.613 120.200 -0.080 0.000 2.480 331 E HA 0.160 4.510 4.350 -0.000 0.000 0.258 331 E C 0.892 177.463 176.600 -0.049 0.000 0.984 331 E CA 1.297 57.660 56.400 -0.061 0.000 0.930 331 E CB -0.064 29.612 29.700 -0.040 0.000 0.936 331 E HN 0.402 nan 8.360 nan 0.000 0.466 332 G N 4.198 112.975 108.800 -0.038 0.000 2.225 332 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 332 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 332 G C 0.023 174.960 174.900 0.061 0.000 0.988 332 G CA 0.414 45.519 45.100 0.007 0.000 0.625 332 G HN 0.520 nan 8.290 nan 0.000 0.527 333 K N 0.206 120.578 120.400 -0.046 0.000 2.218 333 K HA 0.623 4.943 4.320 -0.000 0.000 0.276 333 K C -0.132 176.380 176.600 -0.145 0.000 1.022 333 K CA -0.080 56.148 56.287 -0.098 0.000 0.946 333 K CB 0.994 33.389 32.500 -0.175 0.000 1.000 333 K HN 0.721 nan 8.250 nan 0.000 0.468 334 Y N -2.133 118.036 120.300 -0.217 0.000 2.779 334 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 334 Y C -1.908 173.984 175.900 -0.014 0.000 1.252 334 Y CA -1.318 56.720 58.100 -0.102 0.000 1.072 334 Y CB 0.987 39.481 38.460 0.056 0.000 1.343 334 Y HN 0.261 nan 8.280 nan 0.000 0.450 335 V N 2.438 122.347 119.914 -0.009 0.000 3.000 335 V HA 0.640 4.760 4.120 -0.000 0.000 0.300 335 V C -1.826 174.179 176.094 -0.148 0.000 1.251 335 V CA -0.907 61.217 62.300 -0.293 0.000 0.972 335 V CB 2.006 33.590 31.823 -0.399 0.000 1.065 335 V HN 0.815 nan 8.190 nan 0.000 0.431 336 I N 6.782 127.223 120.570 -0.215 0.000 2.362 336 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 336 I C -1.334 174.634 176.117 -0.248 0.000 0.994 336 I CA -0.576 60.684 61.300 -0.067 0.000 1.158 336 I CB 1.620 39.663 38.000 0.072 0.000 1.315 336 I HN 0.546 nan 8.210 nan 0.000 0.451 337 Y N 5.513 125.847 120.300 0.057 0.000 2.360 337 Y HA 0.496 5.045 4.550 -0.000 0.000 0.337 337 Y C 0.066 176.050 175.900 0.139 0.000 1.039 337 Y CA -1.001 56.992 58.100 -0.177 0.000 1.109 337 Y CB 1.457 39.380 38.460 -0.895 0.000 1.201 337 Y HN 0.389 nan 8.280 nan 0.000 0.458 338 K N 2.318 122.946 120.400 0.379 0.000 2.238 338 K HA 0.608 4.928 4.320 -0.000 0.000 0.239 338 K C -0.460 176.418 176.600 0.464 0.000 0.987 338 K CA -1.345 55.184 56.287 0.403 0.000 0.857 338 K CB 1.379 34.015 32.500 0.226 0.000 1.154 338 K HN 0.346 nan 8.250 nan 0.000 0.439 339 R N 0.994 121.686 120.500 0.320 0.000 2.539 339 R HA 0.030 4.370 4.340 -0.000 0.000 0.275 339 R C 1.022 177.448 176.300 0.210 0.000 1.077 339 R CA -0.160 56.076 56.100 0.227 0.000 1.097 339 R CB -0.177 30.204 30.300 0.134 0.000 1.018 339 R HN 0.682 nan 8.270 nan 0.000 0.483 340 Y N 3.117 123.474 120.300 0.095 0.000 1.938 340 Y HA -0.429 4.120 4.550 -0.000 0.000 0.253 340 Y C 1.337 177.277 175.900 0.068 0.000 1.163 340 Y CA 2.330 60.475 58.100 0.076 0.000 1.086 340 Y CB -0.163 38.333 38.460 0.060 0.000 0.928 340 Y HN 0.550 nan 8.280 nan 0.000 0.493 341 N N -0.165 118.390 118.700 -0.242 0.000 2.324 341 N HA -0.048 4.692 4.740 -0.000 0.000 0.192 341 N C -0.289 175.165 175.510 -0.094 0.000 1.046 341 N CA 0.849 53.718 53.050 -0.302 0.000 0.898 341 N CB -0.957 37.415 38.487 -0.191 0.000 1.079 341 N HN 0.263 nan 8.380 nan 0.000 0.456 342 D N 1.654 122.048 120.400 -0.010 0.000 3.304 342 D HA -0.060 4.579 4.640 -0.000 0.000 0.241 342 D C -0.461 175.858 176.300 0.031 0.000 1.310 342 D CA 0.962 54.974 54.000 0.021 0.000 0.884 342 D CB 0.003 40.832 40.800 0.049 0.000 1.167 342 D HN 0.069 nan 8.370 nan 0.000 0.598 343 T N 2.465 117.028 114.554 0.017 0.000 2.845 343 T HA 0.184 4.533 4.350 -0.000 0.000 0.288 343 T C 0.172 174.894 174.700 0.037 0.000 0.980 343 T CA -0.734 61.382 62.100 0.027 0.000 1.071 343 T CB 1.032 69.906 68.868 0.010 0.000 0.941 343 T HN 0.512 nan 8.240 nan 0.000 0.487 344 c N 6.126 124.757 118.600 0.051 0.000 2.627 344 c HA 0.255 4.825 4.570 -0.000 0.000 0.404 344 c C -0.883 173.228 174.090 0.035 0.000 1.340 344 c CA -1.556 54.802 56.329 0.047 0.000 1.758 344 c CB -0.350 42.191 42.510 0.051 0.000 2.501 344 c HN 0.714 nan 8.230 nan 0.000 0.588 345 P HA 0.000 nan 4.420 nan 0.000 0.221 345 P C 0.066 177.372 177.300 0.011 0.000 1.150 345 P CA 0.939 64.047 63.100 0.013 0.000 0.800 345 P CB -0.069 31.634 31.700 0.004 0.000 0.787 346 D N 0.965 121.383 120.400 0.030 0.000 2.443 346 D HA -0.026 4.614 4.640 -0.000 0.000 0.234 346 D C 0.671 177.005 176.300 0.057 0.000 1.172 346 D CA 0.567 54.595 54.000 0.046 0.000 0.878 346 D CB 0.362 41.274 40.800 0.187 0.000 1.204 346 D HN 0.096 nan 8.370 nan 0.000 0.453 347 E N 1.190 121.418 120.200 0.047 0.000 2.415 347 E HA -0.084 4.266 4.350 -0.000 0.000 0.262 347 E C 0.885 177.535 176.600 0.084 0.000 1.038 347 E CA -0.073 56.358 56.400 0.052 0.000 0.921 347 E CB 0.681 30.402 29.700 0.035 0.000 0.950 347 E HN 0.327 nan 8.360 nan 0.000 0.438 348 Q N 1.936 121.766 119.800 0.050 0.000 2.077 348 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 348 Q C 0.969 176.987 176.000 0.029 0.000 0.989 348 Q CA 1.922 57.748 55.803 0.039 0.000 0.853 348 Q CB 0.003 28.760 28.738 0.031 0.000 0.907 348 Q HN 0.461 nan 8.270 nan 0.000 0.418 349 D N -1.308 119.114 120.400 0.036 0.000 2.178 349 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 349 D C 1.547 177.857 176.300 0.017 0.000 0.974 349 D CA 0.856 54.864 54.000 0.014 0.000 0.841 349 D CB -0.184 40.630 40.800 0.023 0.000 0.953 349 D HN 0.349 nan 8.370 nan 0.000 0.478 350 Y N 1.855 122.120 120.300 -0.059 0.000 2.184 350 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 350 Y C 2.388 178.232 175.900 -0.092 0.000 1.129 350 Y CA 1.520 59.580 58.100 -0.067 0.000 1.144 350 Y CB -0.139 38.290 38.460 -0.052 0.000 0.995 350 Y HN -0.082 nan 8.280 nan 0.000 0.513 351 Q N -0.028 119.739 119.800 -0.055 0.000 2.096 351 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 351 Q C 2.313 178.163 176.000 -0.251 0.000 0.982 351 Q CA 2.222 57.929 55.803 -0.160 0.000 0.850 351 Q CB -0.268 28.440 28.738 -0.050 0.000 0.901 351 Q HN 0.558 nan 8.270 nan 0.000 0.422 352 I N 0.389 120.822 120.570 -0.228 0.000 2.286 352 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 352 I C 2.673 178.506 176.117 -0.474 0.000 1.115 352 I CA 1.133 62.183 61.300 -0.417 0.000 1.392 352 I CB -0.334 37.462 38.000 -0.340 0.000 1.065 352 I HN 0.186 nan 8.210 nan 0.000 0.418 353 R N 0.908 121.200 120.500 -0.346 0.000 2.073 353 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 353 R C 2.371 178.477 176.300 -0.323 0.000 1.134 353 R CA 1.464 57.380 56.100 -0.307 0.000 0.952 353 R CB -0.048 30.092 30.300 -0.266 0.000 0.850 353 R HN 0.167 nan 8.270 nan 0.000 0.433 354 M N 0.454 119.794 119.600 -0.433 0.000 2.117 354 M HA -0.054 4.426 4.480 -0.000 0.000 0.262 354 M C 2.441 178.598 176.300 -0.238 0.000 1.065 354 M CA 1.657 56.730 55.300 -0.379 0.000 1.114 354 M CB -1.043 31.261 32.600 -0.493 0.000 1.361 354 M HN 0.348 nan 8.290 nan 0.000 0.408 355 A N 0.495 123.168 122.820 -0.244 0.000 1.877 355 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 355 A C 2.279 179.943 177.584 0.133 0.000 1.186 355 A CA 1.477 53.483 52.037 -0.053 0.000 0.620 355 A CB -0.476 18.526 19.000 0.005 0.000 0.822 355 A HN 0.375 nan 8.150 nan 0.000 0.443 356 K N 0.473 120.843 120.400 -0.050 0.000 2.063 356 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 356 K C 2.393 179.094 176.600 0.170 0.000 1.048 356 K CA 1.750 58.077 56.287 0.067 0.000 0.928 356 K CB -0.566 31.857 32.500 -0.129 0.000 0.713 356 K HN 0.686 nan 8.250 nan 0.000 0.442 357 S N 1.085 116.807 115.700 0.036 0.000 2.447 357 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 357 S C 2.115 176.756 174.600 0.069 0.000 1.006 357 S CA 1.423 59.645 58.200 0.036 0.000 0.957 357 S CB -0.359 62.817 63.200 -0.040 0.000 0.773 357 S HN 0.334 nan 8.310 nan 0.000 0.507 358 S N 0.516 116.252 115.700 0.061 0.000 2.442 358 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 358 S C 1.449 176.006 174.600 -0.072 0.000 1.007 358 S CA 0.624 58.825 58.200 0.002 0.000 0.965 358 S CB -0.994 62.231 63.200 0.042 0.000 0.773 358 S HN 0.658 nan 8.310 nan 0.000 0.504 359 Y N 1.541 121.897 120.300 0.093 0.000 2.519 359 Y HA 0.312 4.862 4.550 -0.000 0.000 0.287 359 Y C 1.253 177.200 175.900 0.078 0.000 1.128 359 Y CA 0.377 58.531 58.100 0.091 0.000 1.282 359 Y CB 0.084 38.592 38.460 0.079 0.000 1.027 359 Y HN 0.232 nan 8.280 nan 0.000 0.551 360 K N 1.217 121.724 120.400 0.178 0.000 3.022 360 K HA 0.223 4.543 4.320 -0.000 0.000 0.178 360 K C -2.818 173.825 176.600 0.071 0.000 1.089 360 K CA -1.676 54.683 56.287 0.121 0.000 0.916 360 K CB 0.752 33.311 32.500 0.099 0.000 1.159 360 K HN -0.033 nan 8.250 nan 0.000 0.592 361 P HA -0.038 nan 4.420 nan 0.000 0.270 361 P C 0.736 178.022 177.300 -0.022 0.000 1.223 361 P CA 0.157 63.260 63.100 0.005 0.000 0.785 361 P CB 1.023 32.716 31.700 -0.012 0.000 0.923 362 G N 1.390 110.161 108.800 -0.049 0.000 2.448 362 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 362 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 362 G C 1.673 176.495 174.900 -0.130 0.000 1.135 362 G CA 0.293 45.357 45.100 -0.060 0.000 0.784 362 G HN 0.558 nan 8.290 nan 0.000 0.543 363 R N -0.582 119.772 120.500 -0.244 0.000 2.153 363 R HA -0.141 4.199 4.340 -0.000 0.000 0.252 363 R C 0.697 176.623 176.300 -0.622 0.000 1.158 363 R CA 1.383 57.186 56.100 -0.494 0.000 0.975 363 R CB -0.305 29.547 30.300 -0.748 0.000 0.871 363 R HN 0.353 nan 8.270 nan 0.000 0.450 364 F N -0.306 119.545 119.950 -0.166 0.000 2.850 364 F HA 0.372 4.899 4.527 -0.000 0.000 0.306 364 F C 0.905 176.652 175.800 -0.088 0.000 1.162 364 F CA -0.164 57.696 58.000 -0.234 0.000 1.327 364 F CB 1.003 39.596 39.000 -0.678 0.000 0.953 364 F HN 0.248 nan 8.300 nan 0.000 0.507 365 G N 0.171 109.015 108.800 0.073 0.000 2.221 365 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.265 365 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.265 365 G C 1.275 176.219 174.900 0.072 0.000 1.041 365 G CA 0.287 45.431 45.100 0.074 0.000 0.807 365 G HN 1.306 nan 8.290 nan 0.000 0.502 366 G N -1.598 107.239 108.800 0.062 0.000 2.179 366 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 366 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 366 G C 0.596 175.547 174.900 0.085 0.000 0.977 366 G CA 1.011 46.148 45.100 0.062 0.000 0.641 366 G HN 0.920 nan 8.290 nan 0.000 0.533 367 K N 0.337 120.808 120.400 0.119 0.000 2.319 367 K HA 0.243 4.563 4.320 -0.000 0.000 0.265 367 K C 0.769 177.453 176.600 0.140 0.000 1.000 367 K CA -0.525 55.846 56.287 0.139 0.000 0.943 367 K CB 0.690 33.328 32.500 0.230 0.000 0.950 367 K HN 0.400 nan 8.250 nan 0.000 0.485 368 R N 2.394 122.959 120.500 0.110 0.000 2.267 368 R HA 0.127 4.467 4.340 -0.000 0.000 0.319 368 R C -0.445 175.949 176.300 0.156 0.000 1.067 368 R CA -0.604 55.570 56.100 0.123 0.000 0.936 368 R CB 0.191 30.524 30.300 0.055 0.000 1.006 368 R HN 0.307 nan 8.270 nan 0.000 0.452 369 I N 4.266 124.972 120.570 0.228 0.000 2.322 369 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 369 I C 0.169 176.456 176.117 0.283 0.000 1.060 369 I CA 0.179 61.657 61.300 0.297 0.000 1.309 369 I CB 1.125 39.317 38.000 0.320 0.000 1.415 369 I HN 0.492 nan 8.210 nan 0.000 0.492 370 Q N 4.879 124.834 119.800 0.259 0.000 2.309 370 Q HA 0.500 4.839 4.340 -0.000 0.000 0.264 370 Q C -0.765 175.493 176.000 0.430 0.000 1.008 370 Q CA -0.763 55.183 55.803 0.238 0.000 0.853 370 Q CB 1.530 30.228 28.738 -0.066 0.000 1.314 370 Q HN 0.502 nan 8.270 nan 0.000 0.448 371 Q N 1.578 121.580 119.800 0.337 0.000 2.230 371 Q HA 0.798 5.138 4.340 -0.000 0.000 0.248 371 Q C -1.658 174.544 176.000 0.337 0.000 0.915 371 Q CA 0.004 55.996 55.803 0.315 0.000 0.900 371 Q CB 1.464 30.290 28.738 0.146 0.000 1.229 371 Q HN 0.729 nan 8.270 nan 0.000 0.439 372 A N 3.385 126.402 122.820 0.329 0.000 2.602 372 A HA 0.777 5.096 4.320 -0.000 0.000 0.290 372 A C -1.601 176.104 177.584 0.202 0.000 1.114 372 A CA -0.692 51.511 52.037 0.277 0.000 0.683 372 A CB 1.202 20.421 19.000 0.365 0.000 1.281 372 A HN 0.669 nan 8.150 nan 0.000 0.416 373 I N 0.684 121.352 120.570 0.164 0.000 2.499 373 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 373 I C -1.374 174.823 176.117 0.133 0.000 1.048 373 I CA -0.640 60.773 61.300 0.187 0.000 1.062 373 I CB 1.933 40.065 38.000 0.219 0.000 1.238 373 I HN 0.552 nan 8.210 nan 0.000 0.426 374 L N 6.775 128.077 121.223 0.133 0.000 2.313 374 L HA 0.624 4.964 4.340 -0.000 0.000 0.283 374 L C -0.083 176.718 176.870 -0.116 0.000 1.013 374 L CA 0.122 54.969 54.840 0.012 0.000 0.816 374 L CB 1.713 43.813 42.059 0.068 0.000 1.236 374 L HN 0.677 nan 8.230 nan 0.000 0.419 375 S N 5.431 120.893 115.700 -0.396 0.000 2.503 375 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 375 S C -0.567 173.706 174.600 -0.545 0.000 1.087 375 S CA -0.692 56.985 58.200 -0.871 0.000 1.042 375 S CB 1.268 63.368 63.200 -1.834 0.000 1.043 375 S HN 0.542 nan 8.310 nan 0.000 0.489 376 I N 1.444 121.714 120.570 -0.500 0.000 2.619 376 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 376 I C -0.290 175.699 176.117 -0.212 0.000 1.100 376 I CA -0.892 60.230 61.300 -0.298 0.000 1.043 376 I CB 2.394 40.208 38.000 -0.311 0.000 1.239 376 I HN 0.700 nan 8.210 nan 0.000 0.420 377 K N 4.320 124.653 120.400 -0.110 0.000 2.412 377 K HA 0.311 4.631 4.320 -0.000 0.000 0.281 377 K C -0.934 175.709 176.600 0.070 0.000 1.027 377 K CA -0.262 56.011 56.287 -0.024 0.000 0.989 377 K CB 0.905 33.399 32.500 -0.011 0.000 0.935 377 K HN 0.401 nan 8.250 nan 0.000 0.475 378 V N 5.033 125.030 119.914 0.138 0.000 2.368 378 V HA 0.207 4.327 4.120 -0.000 0.000 0.266 378 V C -0.124 176.033 176.094 0.105 0.000 1.045 378 V CA 0.072 62.476 62.300 0.173 0.000 0.899 378 V CB 0.325 32.308 31.823 0.266 0.000 1.006 378 V HN 1.003 nan 8.190 nan 0.000 0.470 379 S N 2.120 117.856 115.700 0.061 0.000 2.661 379 S HA 0.263 4.733 4.470 -0.000 0.000 0.268 379 S C 0.907 175.489 174.600 -0.030 0.000 1.162 379 S CA 0.034 58.243 58.200 0.016 0.000 0.817 379 S CB 1.420 64.630 63.200 0.017 0.000 1.141 379 S HN 0.743 nan 8.310 nan 0.000 0.477 380 T N -0.592 113.932 114.554 -0.050 0.000 2.929 380 T HA 0.081 4.431 4.350 -0.000 0.000 0.271 380 T C 0.686 175.318 174.700 -0.113 0.000 1.085 380 T CA 1.149 63.194 62.100 -0.093 0.000 1.125 380 T CB -0.639 68.175 68.868 -0.089 0.000 0.874 380 T HN 0.542 nan 8.240 nan 0.000 0.494 381 S N 1.907 117.563 115.700 -0.074 0.000 2.399 381 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 381 S C 0.058 174.624 174.600 -0.057 0.000 1.093 381 S CA -0.740 57.417 58.200 -0.071 0.000 1.077 381 S CB 0.334 63.509 63.200 -0.041 0.000 0.980 381 S HN 0.372 nan 8.310 nan 0.000 0.494 382 L N 2.308 123.461 121.223 -0.117 0.000 2.456 382 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 382 L C 1.443 178.344 176.870 0.052 0.000 1.189 382 L CA 0.228 54.973 54.840 -0.158 0.000 0.846 382 L CB 0.153 42.005 42.059 -0.345 0.000 1.111 382 L HN 0.929 nan 8.230 nan 0.000 0.475 383 G N 1.437 110.478 108.800 0.402 0.000 2.153 383 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 383 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 383 G C 0.234 175.189 174.900 0.093 0.000 0.994 383 G CA 0.228 45.474 45.100 0.243 0.000 0.698 383 G HN 0.709 nan 8.290 nan 0.000 0.521 384 E N 0.559 120.811 120.200 0.085 0.000 2.344 384 E HA 0.356 4.705 4.350 -0.000 0.000 0.270 384 E C 0.693 177.285 176.600 -0.014 0.000 1.021 384 E CA 0.206 56.619 56.400 0.022 0.000 0.887 384 E CB 0.165 29.877 29.700 0.019 0.000 0.997 384 E HN 0.263 nan 8.360 nan 0.000 0.429 385 D N 3.548 123.930 120.400 -0.030 0.000 2.735 385 D HA -0.129 4.511 4.640 -0.000 0.000 0.235 385 D C -2.361 173.884 176.300 -0.091 0.000 1.175 385 D CA 0.181 54.148 54.000 -0.054 0.000 0.683 385 D CB -0.148 40.622 40.800 -0.051 0.000 1.008 385 D HN 0.220 nan 8.370 nan 0.000 0.416 386 P HA 0.209 nan 4.420 nan 0.000 0.276 386 P C -0.562 176.649 177.300 -0.147 0.000 1.230 386 P CA -0.404 62.619 63.100 -0.128 0.000 0.776 386 P CB 1.494 33.140 31.700 -0.091 0.000 0.888 387 V N 4.696 124.497 119.914 -0.189 0.000 2.577 387 V HA 0.247 4.367 4.120 -0.000 0.000 0.303 387 V C -0.033 175.952 176.094 -0.181 0.000 1.042 387 V CA -0.770 61.427 62.300 -0.172 0.000 0.872 387 V CB 1.877 33.608 31.823 -0.152 0.000 0.998 387 V HN 0.426 nan 8.190 nan 0.000 0.423 388 L N 4.663 125.773 121.223 -0.189 0.000 2.295 388 L HA 0.734 5.074 4.340 -0.000 0.000 0.285 388 L C 0.184 177.012 176.870 -0.071 0.000 1.035 388 L CA 0.717 55.444 54.840 -0.188 0.000 0.806 388 L CB 1.842 43.662 42.059 -0.397 0.000 1.214 388 L HN 0.724 nan 8.230 nan 0.000 0.426 389 T N 4.535 119.091 114.554 0.003 0.000 2.779 389 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 389 T C -0.732 174.022 174.700 0.090 0.000 0.987 389 T CA -0.360 61.772 62.100 0.052 0.000 0.966 389 T CB 1.274 70.197 68.868 0.090 0.000 0.933 389 T HN 0.314 nan 8.240 nan 0.000 0.442 390 V N 7.032 127.001 119.914 0.091 0.000 2.293 390 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 390 V C -1.835 174.293 176.094 0.057 0.000 1.021 390 V CA -1.835 60.541 62.300 0.126 0.000 0.815 390 V CB 0.736 32.649 31.823 0.151 0.000 1.025 390 V HN 0.731 nan 8.190 nan 0.000 0.448 391 P HA 0.244 nan 4.420 nan 0.000 0.272 391 P C -2.653 174.636 177.300 -0.018 0.000 1.223 391 P CA -1.420 61.672 63.100 -0.014 0.000 0.784 391 P CB 0.361 32.028 31.700 -0.055 0.000 0.923 392 P HA 0.052 nan 4.420 nan 0.000 0.271 392 P C 0.186 177.453 177.300 -0.054 0.000 1.216 392 P CA -0.078 62.990 63.100 -0.053 0.000 0.771 392 P CB 0.422 32.087 31.700 -0.057 0.000 0.864 393 N N 1.163 119.806 118.700 -0.096 0.000 2.567 393 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 393 N C 1.198 176.639 175.510 -0.115 0.000 1.242 393 N CA 0.654 53.636 53.050 -0.114 0.000 0.884 393 N CB -0.495 37.747 38.487 -0.408 0.000 1.007 393 N HN 0.523 nan 8.380 nan 0.000 0.450 394 T N -4.276 110.209 114.554 -0.115 0.000 3.129 394 T HA 0.106 4.456 4.350 -0.000 0.000 0.251 394 T C 1.515 176.174 174.700 -0.069 0.000 1.117 394 T CA 0.065 62.069 62.100 -0.160 0.000 1.034 394 T CB 0.277 69.049 68.868 -0.159 0.000 0.968 394 T HN 0.009 nan 8.240 nan 0.000 0.526 395 V N 1.421 121.349 119.914 0.023 0.000 3.137 395 V HA 0.280 4.399 4.120 -0.000 0.000 0.236 395 V C 0.570 176.852 176.094 0.313 0.000 1.260 395 V CA 1.014 63.410 62.300 0.159 0.000 1.244 395 V CB 0.548 32.425 31.823 0.090 0.000 1.016 395 V HN 0.658 nan 8.190 nan 0.000 0.477 396 T N 0.355 114.999 114.554 0.149 0.000 2.875 396 T HA 0.641 4.991 4.350 -0.000 0.000 0.284 396 T C -0.418 174.482 174.700 0.333 0.000 0.995 396 T CA -0.465 61.719 62.100 0.140 0.000 1.060 396 T CB 1.920 70.739 68.868 -0.081 0.000 0.967 396 T HN 0.118 nan 8.240 nan 0.000 0.476 397 L N 1.726 123.147 121.223 0.329 0.000 2.543 397 L HA 0.432 4.772 4.340 -0.000 0.000 0.231 397 L C 1.014 177.929 176.870 0.075 0.000 1.194 397 L CA -1.052 53.881 54.840 0.154 0.000 0.823 397 L CB 0.165 42.248 42.059 0.040 0.000 1.374 397 L HN 0.867 nan 8.230 nan 0.000 0.507 398 M N 0.593 120.038 119.600 -0.258 0.000 2.240 398 M HA 0.061 4.541 4.480 -0.000 0.000 0.346 398 M C 0.606 176.960 176.300 0.089 0.000 1.236 398 M CA 0.436 55.673 55.300 -0.105 0.000 0.986 398 M CB -0.050 32.451 32.600 -0.165 0.000 1.786 398 M HN 0.653 nan 8.290 nan 0.000 0.457 399 G N 3.686 112.616 108.800 0.216 0.000 2.474 399 G HA2 0.423 4.383 3.960 -0.000 0.000 0.233 399 G HA3 0.423 4.383 3.960 -0.000 0.000 0.233 399 G C -0.610 174.424 174.900 0.222 0.000 1.278 399 G CA 0.057 45.325 45.100 0.280 0.000 0.861 399 G HN 1.142 nan 8.290 nan 0.000 0.567 400 A N 1.599 124.435 122.820 0.026 0.000 2.540 400 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 400 A C -0.237 176.867 177.584 -0.800 0.000 1.083 400 A CA -0.761 51.034 52.037 -0.403 0.000 0.650 400 A CB 0.545 19.419 19.000 -0.210 0.000 1.292 400 A HN 0.690 nan 8.150 nan 0.000 0.435 401 E N -0.621 119.042 120.200 -0.894 0.000 2.438 401 E HA 0.393 4.743 4.350 -0.000 0.000 0.261 401 E C 0.475 176.998 176.600 -0.129 0.000 1.103 401 E CA 1.034 57.170 56.400 -0.439 0.000 0.959 401 E CB 0.586 30.243 29.700 -0.071 0.000 0.958 401 E HN 1.063 nan 8.360 nan 0.000 0.447 402 G N 0.382 109.270 108.800 0.147 0.000 2.554 402 G HA2 0.503 4.463 3.960 -0.000 0.000 0.306 402 G HA3 0.503 4.463 3.960 -0.000 0.000 0.306 402 G C -1.560 173.618 174.900 0.464 0.000 1.320 402 G CA -0.787 44.428 45.100 0.192 0.000 0.800 402 G HN 0.424 nan 8.290 nan 0.000 0.481 403 R N -0.751 120.020 120.500 0.452 0.000 2.643 403 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 403 R C -1.610 174.915 176.300 0.375 0.000 1.037 403 R CA -0.779 55.597 56.100 0.460 0.000 0.894 403 R CB 1.636 32.267 30.300 0.552 0.000 1.238 403 R HN 0.364 nan 8.270 nan 0.000 0.459 404 I N 5.372 126.138 120.570 0.327 0.000 2.330 404 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 404 I C -0.572 175.716 176.117 0.286 0.000 1.001 404 I CA -0.672 60.792 61.300 0.274 0.000 1.193 404 I CB 1.008 39.135 38.000 0.212 0.000 1.345 404 I HN 0.480 nan 8.210 nan 0.000 0.461 405 L N 5.847 127.270 121.223 0.332 0.000 2.334 405 L HA 0.621 4.960 4.340 -0.000 0.000 0.273 405 L C 0.306 177.410 176.870 0.390 0.000 1.013 405 L CA -0.173 54.883 54.840 0.359 0.000 0.816 405 L CB 1.951 44.214 42.059 0.341 0.000 1.278 405 L HN 0.438 nan 8.230 nan 0.000 0.431 406 T N 1.667 116.431 114.554 0.351 0.000 2.890 406 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 406 T C -0.968 173.884 174.700 0.254 0.000 0.993 406 T CA -0.398 61.896 62.100 0.322 0.000 0.979 406 T CB 1.285 70.347 68.868 0.322 0.000 0.967 406 T HN 0.209 nan 8.240 nan 0.000 0.441 407 V N 3.292 123.341 119.914 0.226 0.000 2.482 407 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 407 V C 0.930 177.034 176.094 0.017 0.000 1.026 407 V CA 0.124 62.531 62.300 0.178 0.000 0.856 407 V CB 0.763 32.745 31.823 0.263 0.000 1.001 407 V HN 1.217 nan 8.190 nan 0.000 0.424 408 G N 5.142 113.916 108.800 -0.043 0.000 2.561 408 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.289 408 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.289 408 G C 0.934 175.734 174.900 -0.167 0.000 1.169 408 G CA 0.946 45.965 45.100 -0.135 0.000 0.980 408 G HN 1.419 nan 8.290 nan 0.000 0.550 409 T N -1.807 112.596 114.554 -0.251 0.000 3.086 409 T HA 0.552 4.902 4.350 -0.000 0.000 0.250 409 T C 1.031 175.431 174.700 -0.500 0.000 1.074 409 T CA 1.222 63.132 62.100 -0.317 0.000 0.988 409 T CB 0.182 68.875 68.868 -0.290 0.000 0.988 409 T HN 0.813 nan 8.240 nan 0.000 0.530 410 S N 1.686 117.134 115.700 -0.419 0.000 2.585 410 S HA 0.476 4.946 4.470 -0.000 0.000 0.277 410 S C -0.674 173.495 174.600 -0.719 0.000 1.241 410 S CA -0.709 57.175 58.200 -0.526 0.000 1.041 410 S CB 0.435 63.493 63.200 -0.237 0.000 0.987 410 S HN 0.462 nan 8.310 nan 0.000 0.512 411 H N 0.920 119.675 119.070 -0.526 0.000 2.622 411 H HA 0.594 5.150 4.556 -0.000 0.000 0.363 411 H C -1.186 173.786 175.328 -0.593 0.000 1.151 411 H CA -0.539 55.288 56.048 -0.369 0.000 1.184 411 H CB 1.140 30.739 29.762 -0.272 0.000 1.643 411 H HN 0.476 nan 8.280 nan 0.000 0.531 412 F N 0.922 121.005 119.950 0.221 0.000 2.613 412 F HA 0.296 4.823 4.527 -0.000 0.000 0.310 412 F C -0.610 175.323 175.800 0.221 0.000 1.085 412 F CA -1.066 57.068 58.000 0.224 0.000 0.945 412 F CB 1.959 41.079 39.000 0.200 0.000 1.298 412 F HN 0.219 nan 8.300 nan 0.000 0.455 413 L N 3.164 124.658 121.223 0.452 0.000 2.316 413 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 413 L C -1.387 175.731 176.870 0.413 0.000 1.006 413 L CA -0.646 54.409 54.840 0.358 0.000 0.836 413 L CB 0.555 42.754 42.059 0.233 0.000 1.221 413 L HN 0.550 nan 8.230 nan 0.000 0.418 414 Y N 4.293 124.733 120.300 0.233 0.000 2.319 414 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 414 Y C -0.447 175.523 175.900 0.118 0.000 1.133 414 Y CA -0.111 58.060 58.100 0.120 0.000 1.265 414 Y CB 0.806 39.269 38.460 0.004 0.000 1.218 414 Y HN 0.793 nan 8.280 nan 0.000 0.508 415 Q N 7.228 126.610 119.800 -0.697 0.000 2.310 415 Q HA 0.308 4.648 4.340 -0.000 0.000 0.270 415 Q C -0.824 174.585 176.000 -0.986 0.000 1.025 415 Q CA -1.061 54.386 55.803 -0.594 0.000 0.772 415 Q CB 1.091 29.826 28.738 -0.004 0.000 1.253 415 Q HN 0.928 nan 8.270 nan 0.000 0.450 416 R N 2.103 122.061 120.500 -0.903 0.000 2.640 416 R HA 0.087 4.427 4.340 -0.000 0.000 0.270 416 R C 0.148 176.270 176.300 -0.297 0.000 1.024 416 R CA 0.769 56.522 56.100 -0.579 0.000 1.085 416 R CB 0.327 30.439 30.300 -0.313 0.000 0.963 416 R HN 0.760 nan 8.270 nan 0.000 0.426 417 G N 2.447 111.134 108.800 -0.189 0.000 3.213 417 G HA2 0.041 4.001 3.960 -0.000 0.000 0.263 417 G HA3 0.041 4.001 3.960 -0.000 0.000 0.263 417 G C 0.282 175.138 174.900 -0.074 0.000 0.829 417 G CA -0.490 44.549 45.100 -0.102 0.000 1.983 417 G HN 0.673 nan 8.290 nan 0.000 0.616 418 S N 0.162 115.818 115.700 -0.073 0.000 2.527 418 S HA 0.067 4.537 4.470 -0.000 0.000 0.222 418 S C 1.796 176.387 174.600 -0.016 0.000 0.985 418 S CA 0.285 58.469 58.200 -0.027 0.000 0.921 418 S CB 0.257 63.453 63.200 -0.006 0.000 0.772 418 S HN 0.535 nan 8.310 nan 0.000 0.529 419 S N 0.119 115.787 115.700 -0.054 0.000 2.496 419 S HA 0.292 4.762 4.470 -0.000 0.000 0.260 419 S C 1.173 175.763 174.600 -0.018 0.000 1.122 419 S CA -0.391 57.777 58.200 -0.054 0.000 1.019 419 S CB -0.244 62.861 63.200 -0.159 0.000 1.226 419 S HN 0.414 nan 8.310 nan 0.000 0.502 420 Y N 0.136 120.468 120.300 0.054 0.000 2.457 420 Y HA 0.375 4.925 4.550 -0.000 0.000 0.292 420 Y C 0.392 176.376 175.900 0.141 0.000 1.125 420 Y CA -0.295 57.853 58.100 0.079 0.000 1.254 420 Y CB -0.488 38.015 38.460 0.072 0.000 1.012 420 Y HN 0.278 nan 8.280 nan 0.000 0.555 421 F N 1.757 121.430 119.950 -0.462 0.000 2.444 421 F HA 0.327 4.853 4.527 -0.000 0.000 0.360 421 F C 1.573 177.313 175.800 -0.100 0.000 1.106 421 F CA -0.641 57.228 58.000 -0.218 0.000 1.170 421 F CB 1.384 40.196 39.000 -0.315 0.000 1.113 421 F HN 0.073 nan 8.300 nan 0.000 0.521 422 S N 5.562 120.961 115.700 -0.502 0.000 2.404 422 S HA 0.233 4.703 4.470 -0.000 0.000 0.223 422 S C -1.941 172.402 174.600 -0.428 0.000 1.040 422 S CA -0.005 57.984 58.200 -0.351 0.000 0.957 422 S CB -0.619 62.454 63.200 -0.211 0.000 0.826 422 S HN 0.416 nan 8.310 nan 0.000 0.491 423 P HA 0.153 nan 4.420 nan 0.000 0.265 423 P C -0.917 176.259 177.300 -0.207 0.000 1.187 423 P CA 0.207 63.062 63.100 -0.408 0.000 0.766 423 P CB 0.350 31.781 31.700 -0.449 0.000 0.820 424 A N 3.921 126.618 122.820 -0.206 0.000 2.540 424 A HA 0.205 4.525 4.320 -0.000 0.000 0.239 424 A C -0.176 177.438 177.584 0.049 0.000 1.061 424 A CA 0.375 52.231 52.037 -0.300 0.000 0.758 424 A CB -0.687 17.724 19.000 -0.982 0.000 0.991 424 A HN 0.512 nan 8.150 nan 0.000 0.502 425 L N 2.333 123.586 121.223 0.051 0.000 2.346 425 L HA 0.582 4.921 4.340 -0.000 0.000 0.276 425 L C -0.539 176.387 176.870 0.094 0.000 1.006 425 L CA -0.220 54.619 54.840 -0.001 0.000 0.817 425 L CB 1.646 43.600 42.059 -0.175 0.000 1.272 425 L HN 0.604 nan 8.230 nan 0.000 0.421 426 L N 3.564 124.839 121.223 0.086 0.000 2.471 426 L HA 0.400 4.740 4.340 -0.000 0.000 0.263 426 L C -1.329 175.707 176.870 0.277 0.000 0.985 426 L CA -0.510 54.491 54.840 0.269 0.000 0.868 426 L CB 1.406 43.642 42.059 0.294 0.000 1.203 426 L HN 0.437 nan 8.230 nan 0.000 0.429 427 Y N 3.447 123.903 120.300 0.259 0.000 2.336 427 Y HA 0.285 4.835 4.550 -0.000 0.000 0.335 427 Y C -1.963 174.104 175.900 0.279 0.000 1.046 427 Y CA -2.303 55.910 58.100 0.188 0.000 1.198 427 Y CB 0.518 39.036 38.460 0.097 0.000 1.182 427 Y HN 0.349 nan 8.280 nan 0.000 0.502 428 P HA 0.049 nan 4.420 nan 0.000 0.268 428 P C -0.569 176.884 177.300 0.256 0.000 1.205 428 P CA 0.007 63.261 63.100 0.257 0.000 0.771 428 P CB 0.531 32.332 31.700 0.169 0.000 0.858 429 M N 3.147 122.803 119.600 0.093 0.000 2.259 429 M HA 0.413 4.893 4.480 -0.000 0.000 0.304 429 M C -1.004 175.322 176.300 0.043 0.000 1.019 429 M CA -0.281 55.062 55.300 0.071 0.000 0.922 429 M CB 1.641 34.258 32.600 0.028 0.000 1.600 429 M HN 0.311 nan 8.290 nan 0.000 0.433 430 T N 1.774 116.365 114.554 0.061 0.000 2.829 430 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 430 T C -0.815 173.824 174.700 -0.102 0.000 0.999 430 T CA -0.829 61.293 62.100 0.037 0.000 0.983 430 T CB 1.851 70.809 68.868 0.150 0.000 0.968 430 T HN 0.571 nan 8.240 nan 0.000 0.446 431 V N 2.931 122.731 119.914 -0.190 0.000 2.483 431 V HA 0.780 4.899 4.120 -0.000 0.000 0.295 431 V C -0.340 175.687 176.094 -0.112 0.000 1.035 431 V CA -0.389 61.727 62.300 -0.307 0.000 0.896 431 V CB 1.738 33.149 31.823 -0.686 0.000 0.986 431 V HN 1.264 nan 8.190 nan 0.000 0.447 432 S N 4.769 120.454 115.700 -0.024 0.000 2.664 432 S HA 0.529 4.998 4.470 -0.000 0.000 0.262 432 S C -0.042 174.605 174.600 0.078 0.000 1.229 432 S CA -0.038 58.176 58.200 0.023 0.000 1.151 432 S CB 0.343 63.557 63.200 0.023 0.000 1.054 432 S HN 1.131 nan 8.310 nan 0.000 0.483 433 N N 2.437 121.187 118.700 0.084 0.000 1.854 433 N HA -0.261 4.478 4.740 -0.000 0.000 0.172 433 N C 0.288 175.922 175.510 0.206 0.000 0.700 433 N CA 1.556 54.669 53.050 0.105 0.000 1.268 433 N CB -0.918 37.606 38.487 0.062 0.000 1.408 433 N HN 0.659 nan 8.380 nan 0.000 0.428 434 K N 1.121 121.608 120.400 0.144 0.000 2.358 434 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 434 K C 0.003 176.701 176.600 0.164 0.000 1.025 434 K CA 0.756 57.090 56.287 0.078 0.000 1.104 434 K CB 0.908 33.378 32.500 -0.050 0.000 0.855 434 K HN 0.517 nan 8.250 nan 0.000 0.531 435 T N -1.867 112.848 114.554 0.268 0.000 2.940 435 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 435 T C -0.401 174.464 174.700 0.275 0.000 1.045 435 T CA -1.033 61.216 62.100 0.248 0.000 1.018 435 T CB 2.155 71.086 68.868 0.104 0.000 1.151 435 T HN 0.022 nan 8.240 nan 0.000 0.529 436 A N 0.505 123.439 122.820 0.190 0.000 2.430 436 A HA 0.836 5.156 4.320 -0.000 0.000 0.300 436 A C -0.366 177.208 177.584 -0.016 0.000 1.124 436 A CA -0.903 51.153 52.037 0.031 0.000 0.766 436 A CB 1.640 20.654 19.000 0.024 0.000 1.328 436 A HN 0.891 nan 8.150 nan 0.000 0.424 437 T N 1.446 115.953 114.554 -0.080 0.000 2.879 437 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 437 T C -0.646 173.870 174.700 -0.306 0.000 0.993 437 T CA -0.195 61.805 62.100 -0.167 0.000 0.975 437 T CB 0.700 69.475 68.868 -0.156 0.000 0.981 437 T HN 0.481 nan 8.240 nan 0.000 0.439 438 L N 3.516 124.541 121.223 -0.330 0.000 2.352 438 L HA 0.645 4.984 4.340 -0.000 0.000 0.269 438 L C 0.207 176.786 176.870 -0.484 0.000 1.034 438 L CA -1.075 53.596 54.840 -0.282 0.000 0.806 438 L CB 1.104 43.064 42.059 -0.165 0.000 1.244 438 L HN 0.590 nan 8.230 nan 0.000 0.447 439 H N -0.269 118.867 119.070 0.110 0.000 2.864 439 H HA 0.300 4.856 4.556 -0.000 0.000 0.354 439 H C -0.625 174.778 175.328 0.125 0.000 1.208 439 H CA -0.935 55.161 56.048 0.081 0.000 1.191 439 H CB 1.823 31.595 29.762 0.015 0.000 1.889 439 H HN 0.450 nan 8.280 nan 0.000 0.574 440 S N 3.545 119.351 115.700 0.176 0.000 2.593 440 S HA 0.016 4.486 4.470 -0.000 0.000 0.300 440 S C -2.031 172.486 174.600 -0.138 0.000 1.267 440 S CA -0.638 57.596 58.200 0.058 0.000 1.065 440 S CB -0.064 63.151 63.200 0.025 0.000 0.807 440 S HN 0.362 nan 8.310 nan 0.000 0.499 441 P HA 0.250 nan 4.420 nan 0.000 0.276 441 P C -1.041 175.983 177.300 -0.460 0.000 1.244 441 P CA -0.527 62.248 63.100 -0.542 0.000 0.801 441 P CB 0.373 31.361 31.700 -1.188 0.000 1.006 442 Y N 0.018 120.174 120.300 -0.240 0.000 2.309 442 Y HA 0.402 4.952 4.550 -0.000 0.000 0.327 442 Y C 1.368 176.998 175.900 -0.451 0.000 1.172 442 Y CA 0.560 58.483 58.100 -0.295 0.000 1.280 442 Y CB 0.669 39.028 38.460 -0.168 0.000 1.234 442 Y HN 0.320 nan 8.280 nan 0.000 0.512 443 T N -0.103 114.180 114.554 -0.451 0.000 2.876 443 T HA 0.665 5.015 4.350 -0.000 0.000 0.289 443 T C -1.136 173.152 174.700 -0.685 0.000 1.014 443 T CA -0.854 61.042 62.100 -0.340 0.000 0.986 443 T CB 0.782 69.645 68.868 -0.009 0.000 1.021 443 T HN 0.270 nan 8.240 nan 0.000 0.458 444 F N 2.459 122.407 119.950 -0.003 0.000 2.443 444 F HA 0.441 4.968 4.527 -0.000 0.000 0.369 444 F C 1.402 177.205 175.800 0.005 0.000 1.090 444 F CA -1.310 56.691 58.000 0.002 0.000 1.129 444 F CB 0.700 39.678 39.000 -0.036 0.000 1.367 444 F HN 0.593 nan 8.300 nan 0.000 0.465 445 N N 2.134 120.888 118.700 0.090 0.000 2.192 445 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 445 N C 1.936 177.513 175.510 0.112 0.000 1.013 445 N CA 1.715 54.810 53.050 0.075 0.000 0.863 445 N CB 0.218 38.763 38.487 0.097 0.000 0.990 445 N HN 0.621 nan 8.380 nan 0.000 0.430 446 A N -1.260 121.682 122.820 0.203 0.000 2.123 446 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 446 A C 0.541 178.298 177.584 0.288 0.000 1.152 446 A CA -0.032 52.158 52.037 0.257 0.000 0.728 446 A CB -0.321 18.870 19.000 0.319 0.000 0.814 446 A HN 0.317 nan 8.150 nan 0.000 0.464 447 F N 3.178 123.069 119.950 -0.097 0.000 2.626 447 F HA 0.296 4.823 4.527 -0.000 0.000 0.353 447 F C 0.973 176.614 175.800 -0.264 0.000 1.230 447 F CA -0.706 56.974 58.000 -0.533 0.000 1.298 447 F CB -0.754 37.600 39.000 -1.077 0.000 1.670 447 F HN 0.150 nan 8.300 nan 0.000 0.633 448 T N 2.018 116.675 114.554 0.171 0.000 2.862 448 T HA 0.675 5.025 4.350 -0.000 0.000 0.276 448 T C -0.035 174.730 174.700 0.108 0.000 0.974 448 T CA -0.924 61.217 62.100 0.068 0.000 0.966 448 T CB 1.953 70.839 68.868 0.030 0.000 1.072 448 T HN 0.530 nan 8.240 nan 0.000 0.538 449 R N 0.190 120.712 120.500 0.038 0.000 2.698 449 R HA 0.493 4.833 4.340 -0.000 0.000 0.275 449 R C -3.472 172.850 176.300 0.036 0.000 1.001 449 R CA -2.287 53.845 56.100 0.053 0.000 0.896 449 R CB 0.808 31.127 30.300 0.030 0.000 1.218 449 R HN 0.506 nan 8.270 nan 0.000 0.462 450 P HA 0.328 nan 4.420 nan 0.000 0.271 450 P C -0.413 176.913 177.300 0.045 0.000 1.218 450 P CA 0.125 63.255 63.100 0.049 0.000 0.780 450 P CB 1.158 32.895 31.700 0.062 0.000 0.901 451 G N 0.676 109.499 108.800 0.040 0.000 2.646 451 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 451 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 451 G C -0.929 173.993 174.900 0.037 0.000 1.445 451 G CA -0.605 44.518 45.100 0.038 0.000 0.814 451 G HN 0.566 nan 8.290 nan 0.000 0.495 452 S N 0.127 115.848 115.700 0.035 0.000 2.565 452 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 452 S C 0.638 175.257 174.600 0.032 0.000 1.326 452 S CA -0.594 57.624 58.200 0.030 0.000 1.045 452 S CB 0.781 63.995 63.200 0.023 0.000 0.918 452 S HN 0.561 nan 8.310 nan 0.000 0.505 453 I N 3.238 123.826 120.570 0.030 0.000 2.872 453 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 453 I C -0.970 175.166 176.117 0.033 0.000 1.216 453 I CA -1.160 60.160 61.300 0.033 0.000 1.424 453 I CB 0.402 38.418 38.000 0.028 0.000 1.351 453 I HN 0.646 nan 8.210 nan 0.000 0.592 454 P HA 0.138 nan 4.420 nan 0.000 0.253 454 P C -0.020 177.321 177.300 0.068 0.000 1.459 454 P CA 0.092 63.222 63.100 0.050 0.000 0.908 454 P CB -0.165 31.566 31.700 0.051 0.000 1.470 455 c N 1.120 119.760 118.600 0.065 0.000 2.469 455 c HA 0.178 4.748 4.570 -0.000 0.000 0.298 455 c C 1.225 175.347 174.090 0.052 0.000 1.436 455 c CA -0.589 55.787 56.329 0.080 0.000 1.783 455 c CB -1.203 41.357 42.510 0.083 0.000 2.726 455 c HN 0.382 nan 8.230 nan 0.000 0.541 456 Q N 1.091 120.917 119.800 0.045 0.000 2.500 456 Q HA 0.360 4.700 4.340 -0.000 0.000 0.215 456 Q C 1.294 177.307 176.000 0.022 0.000 1.062 456 Q CA 0.628 56.451 55.803 0.033 0.000 0.996 456 Q CB 0.499 29.257 28.738 0.033 0.000 1.239 456 Q HN 0.237 nan 8.270 nan 0.000 0.578 457 A N 1.346 124.177 122.820 0.019 0.000 1.958 457 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 457 A C 1.991 179.575 177.584 0.000 0.000 1.178 457 A CA 2.550 54.592 52.037 0.008 0.000 0.642 457 A CB -0.930 18.085 19.000 0.023 0.000 0.816 457 A HN 0.883 nan 8.150 nan 0.000 0.453 458 S N -0.719 114.991 115.700 0.016 0.000 2.605 458 S HA 0.573 5.043 4.470 -0.000 0.000 0.217 458 S C 0.793 175.410 174.600 0.029 0.000 0.958 458 S CA 0.222 58.435 58.200 0.021 0.000 0.919 458 S CB -0.735 62.483 63.200 0.029 0.000 0.780 458 S HN 0.922 nan 8.310 nan 0.000 0.507 459 A N 2.552 125.391 122.820 0.032 0.000 2.555 459 A HA 0.402 4.722 4.320 -0.000 0.000 0.233 459 A C 1.287 178.920 177.584 0.081 0.000 1.060 459 A CA -0.047 52.029 52.037 0.064 0.000 0.759 459 A CB 0.123 19.178 19.000 0.092 0.000 0.995 459 A HN 0.761 nan 8.150 nan 0.000 0.506 460 R N -0.103 120.461 120.500 0.106 0.000 2.551 460 R HA 0.258 4.598 4.340 -0.000 0.000 0.316 460 R C -0.588 175.795 176.300 0.138 0.000 0.934 460 R CA -0.036 56.141 56.100 0.128 0.000 1.117 460 R CB -0.422 29.930 30.300 0.088 0.000 1.626 460 R HN 0.492 nan 8.270 nan 0.000 0.513 461 c N 2.239 120.898 118.600 0.099 0.000 2.493 461 c HA 0.606 5.176 4.570 -0.000 0.000 0.326 461 c C -2.496 171.477 174.090 -0.196 0.000 1.200 461 c CA -1.886 54.444 56.329 0.002 0.000 1.739 461 c CB 2.282 44.803 42.510 0.019 0.000 2.300 461 c HN 0.184 nan 8.230 nan 0.000 0.500 462 P HA 0.288 nan 4.420 nan 0.000 0.269 462 P C -0.668 176.293 177.300 -0.564 0.000 1.209 462 P CA 0.464 62.840 63.100 -1.206 0.000 0.776 462 P CB 0.385 31.588 31.700 -0.827 0.000 0.876 463 N N -0.654 117.803 118.700 -0.405 0.000 3.185 463 N HA 0.290 5.030 4.740 -0.000 0.000 0.238 463 N C -1.677 173.858 175.510 0.040 0.000 1.451 463 N CA -0.656 52.334 53.050 -0.100 0.000 0.888 463 N CB 0.994 39.477 38.487 -0.006 0.000 1.413 463 N HN 0.193 nan 8.380 nan 0.000 0.511 464 S N 0.491 116.201 115.700 0.016 0.000 2.442 464 S HA 0.803 5.272 4.470 -0.000 0.000 0.297 464 S C -0.745 173.873 174.600 0.030 0.000 1.131 464 S CA -0.263 57.954 58.200 0.028 0.000 1.092 464 S CB -0.731 62.468 63.200 -0.001 0.000 0.998 464 S HN 0.594 nan 8.310 nan 0.000 0.478 465 c N 1.891 120.510 118.600 0.031 0.000 3.253 465 c HA 0.722 5.292 4.570 -0.000 0.000 0.342 465 c C -1.396 172.695 174.090 0.001 0.000 1.306 465 c CA -0.849 55.487 56.329 0.011 0.000 1.207 465 c CB 0.329 42.860 42.510 0.035 0.000 1.479 465 c HN 0.530 nan 8.230 nan 0.000 0.469 466 V N 1.575 121.476 119.914 -0.021 0.000 2.443 466 V HA 0.739 4.859 4.120 -0.000 0.000 0.272 466 V C 0.210 176.305 176.094 0.001 0.000 1.002 466 V CA 0.802 63.095 62.300 -0.010 0.000 0.840 466 V CB 0.553 32.333 31.823 -0.072 0.000 1.042 466 V HN 1.337 nan 8.190 nan 0.000 0.446 467 T N 2.476 117.045 114.554 0.025 0.000 2.606 467 T HA 0.813 5.163 4.350 -0.000 0.000 0.232 467 T C 0.470 175.195 174.700 0.042 0.000 0.853 467 T CA 1.032 63.153 62.100 0.035 0.000 1.301 467 T CB 1.016 69.902 68.868 0.029 0.000 1.633 467 T HN 1.915 nan 8.240 nan 0.000 0.448 468 G N 0.005 108.829 108.800 0.040 0.000 2.698 468 G HA2 0.123 4.083 3.960 -0.000 0.000 0.233 468 G HA3 0.123 4.083 3.960 -0.000 0.000 0.233 468 G C -0.389 174.547 174.900 0.060 0.000 1.352 468 G CA 0.052 45.172 45.100 0.033 0.000 0.879 468 G HN 1.680 nan 8.290 nan 0.000 0.567 469 V N -1.161 118.775 119.914 0.037 0.000 3.204 469 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 469 V C -1.211 174.841 176.094 -0.071 0.000 1.328 469 V CA -0.596 61.735 62.300 0.051 0.000 1.035 469 V CB 1.964 33.868 31.823 0.135 0.000 1.095 469 V HN 1.759 nan 8.190 nan 0.000 0.442 470 Y N 3.998 124.003 120.300 -0.492 0.000 2.436 470 Y HA 0.630 5.180 4.550 -0.000 0.000 0.343 470 Y C 0.427 176.195 175.900 -0.219 0.000 1.008 470 Y CA 0.528 58.342 58.100 -0.477 0.000 1.241 470 Y CB 0.877 38.706 38.460 -1.053 0.000 1.153 470 Y HN 0.766 nan 8.280 nan 0.000 0.521 471 T N 3.020 117.423 114.554 -0.252 0.000 3.160 471 T HA 0.291 4.641 4.350 -0.000 0.000 0.344 471 T C -1.153 173.209 174.700 -0.563 0.000 0.981 471 T CA -1.060 60.963 62.100 -0.129 0.000 1.170 471 T CB 0.036 68.965 68.868 0.102 0.000 1.016 471 T HN 0.593 nan 8.240 nan 0.000 0.492 472 D N 2.605 122.521 120.400 -0.806 0.000 2.329 472 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 472 D C -2.628 173.299 176.300 -0.622 0.000 1.111 472 D CA -2.089 51.106 54.000 -1.342 0.000 0.941 472 D CB 0.892 40.941 40.800 -1.252 0.000 1.169 472 D HN 0.322 nan 8.370 nan 0.000 0.441 473 P HA 0.206 nan 4.420 nan 0.000 0.306 473 P C -1.721 175.437 177.300 -0.236 0.000 1.385 473 P CA -0.690 62.178 63.100 -0.388 0.000 0.915 473 P CB 0.669 31.933 31.700 -0.726 0.000 1.013 474 Y N 5.651 125.864 120.300 -0.145 0.000 2.328 474 Y HA 0.399 4.949 4.550 -0.000 0.000 0.337 474 Y C -2.259 173.557 175.900 -0.140 0.000 1.008 474 Y CA -2.512 55.551 58.100 -0.061 0.000 1.129 474 Y CB 1.156 39.690 38.460 0.123 0.000 1.185 474 Y HN 0.282 nan 8.280 nan 0.000 0.476 475 P HA -0.050 nan 4.420 nan 0.000 0.262 475 P C -0.336 176.813 177.300 -0.252 0.000 1.199 475 P CA 0.579 63.286 63.100 -0.654 0.000 0.763 475 P CB 0.866 32.150 31.700 -0.693 0.000 0.790 476 L N 5.120 126.231 121.223 -0.187 0.000 2.638 476 L HA 0.398 4.738 4.340 -0.000 0.000 0.195 476 L C 0.179 177.032 176.870 -0.028 0.000 1.065 476 L CA 1.001 55.847 54.840 0.010 0.000 0.859 476 L CB 0.270 42.335 42.059 0.009 0.000 1.269 476 L HN 0.137 nan 8.230 nan 0.000 0.484 477 I N 0.407 120.835 120.570 -0.237 0.000 2.404 477 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 477 I C -1.222 174.683 176.117 -0.353 0.000 0.992 477 I CA -0.487 60.680 61.300 -0.223 0.000 1.149 477 I CB 1.472 39.288 38.000 -0.306 0.000 1.315 477 I HN -0.087 nan 8.210 nan 0.000 0.446 478 F N 4.175 124.016 119.950 -0.181 0.000 2.561 478 F HA 0.509 5.036 4.527 -0.000 0.000 0.321 478 F C -0.045 175.678 175.800 -0.128 0.000 1.065 478 F CA -0.719 57.202 58.000 -0.131 0.000 0.934 478 F CB 1.110 40.099 39.000 -0.019 0.000 1.215 478 F HN 0.204 nan 8.300 nan 0.000 0.471 479 Y N 0.435 120.827 120.300 0.153 0.000 2.281 479 Y HA 0.234 4.784 4.550 -0.000 0.000 0.337 479 Y C 1.767 177.675 175.900 0.013 0.000 1.304 479 Y CA -0.262 57.881 58.100 0.072 0.000 1.465 479 Y CB 0.479 38.978 38.460 0.065 0.000 1.350 479 Y HN 0.497 nan 8.280 nan 0.000 0.575 480 R N 1.401 122.000 120.500 0.164 0.000 2.105 480 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 480 R C 0.975 177.166 176.300 -0.181 0.000 1.135 480 R CA 1.850 57.935 56.100 -0.025 0.000 0.967 480 R CB -0.495 29.809 30.300 0.006 0.000 0.861 480 R HN 0.799 nan 8.270 nan 0.000 0.442 481 N N -0.503 118.174 118.700 -0.039 0.000 2.421 481 N HA -0.073 4.667 4.740 -0.000 0.000 0.201 481 N C -0.505 175.061 175.510 0.094 0.000 1.198 481 N CA 0.441 53.480 53.050 -0.019 0.000 0.838 481 N CB -0.091 38.422 38.487 0.042 0.000 1.011 481 N HN 0.320 nan 8.380 nan 0.000 0.463 482 H N -3.410 115.784 119.070 0.206 0.000 3.642 482 H HA -0.151 4.405 4.556 -0.000 0.000 0.185 482 H C -0.621 174.963 175.328 0.426 0.000 0.992 482 H CA 1.267 57.468 56.048 0.254 0.000 1.216 482 H CB -2.287 27.542 29.762 0.112 0.000 1.055 482 H HN 0.317 nan 8.280 nan 0.000 0.351 483 T N 2.587 117.424 114.554 0.472 0.000 2.884 483 T HA 0.304 4.654 4.350 -0.000 0.000 0.298 483 T C 0.841 175.771 174.700 0.382 0.000 0.998 483 T CA -0.550 61.849 62.100 0.498 0.000 1.124 483 T CB 1.119 70.270 68.868 0.472 0.000 0.931 483 T HN 0.133 nan 8.240 nan 0.000 0.531 484 L N 4.368 125.629 121.223 0.063 0.000 2.455 484 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 484 L C 1.155 177.746 176.870 -0.464 0.000 1.174 484 L CA 0.597 55.061 54.840 -0.627 0.000 0.869 484 L CB 0.305 41.692 42.059 -1.120 0.000 1.130 484 L HN 0.619 nan 8.230 nan 0.000 0.474 485 R N 3.027 123.193 120.500 -0.556 0.000 2.167 485 R HA 0.400 4.740 4.340 -0.000 0.000 0.195 485 R C 0.309 176.483 176.300 -0.211 0.000 1.027 485 R CA 0.280 56.108 56.100 -0.454 0.000 1.114 485 R CB 0.342 30.220 30.300 -0.705 0.000 1.075 485 R HN 0.779 nan 8.270 nan 0.000 0.538 486 G N 0.667 109.307 108.800 -0.267 0.000 2.642 486 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 486 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 486 G C -1.135 173.621 174.900 -0.240 0.000 1.341 486 G CA -0.426 44.607 45.100 -0.111 0.000 0.916 486 G HN 0.026 nan 8.290 nan 0.000 0.474 487 V N -1.767 118.028 119.914 -0.198 0.000 3.130 487 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 487 V C -1.290 174.838 176.094 0.058 0.000 1.158 487 V CA -1.299 60.855 62.300 -0.242 0.000 1.029 487 V CB 1.815 33.235 31.823 -0.671 0.000 1.057 487 V HN 0.944 nan 8.190 nan 0.000 0.436 488 F N 1.097 121.056 119.950 0.015 0.000 2.508 488 F HA 1.001 5.528 4.527 -0.000 0.000 0.325 488 F C 0.200 176.096 175.800 0.159 0.000 1.090 488 F CA 0.478 58.539 58.000 0.103 0.000 0.945 488 F CB 1.813 40.850 39.000 0.062 0.000 1.156 488 F HN 1.180 nan 8.300 nan 0.000 0.463 489 G N 1.797 109.971 108.800 -1.043 0.000 2.523 489 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 489 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 489 G C -1.925 172.508 174.900 -0.778 0.000 1.450 489 G CA -0.870 43.835 45.100 -0.659 0.000 0.790 489 G HN 0.608 nan 8.290 nan 0.000 0.496 490 T N 1.884 116.219 114.554 -0.366 0.000 2.842 490 T HA 0.495 4.845 4.350 -0.000 0.000 0.308 490 T C 0.555 175.169 174.700 -0.143 0.000 1.041 490 T CA -0.378 61.595 62.100 -0.213 0.000 0.964 490 T CB 0.598 69.462 68.868 -0.008 0.000 0.972 490 T HN 0.698 nan 8.240 nan 0.000 0.460 491 M N 1.961 121.399 119.600 -0.271 0.000 2.368 491 M HA 0.668 5.148 4.480 -0.000 0.000 0.311 491 M C -1.085 175.219 176.300 0.007 0.000 1.168 491 M CA -0.869 54.353 55.300 -0.129 0.000 1.044 491 M CB 0.606 33.026 32.600 -0.300 0.000 1.506 491 M HN 0.145 nan 8.290 nan 0.000 0.475 492 L N 2.576 123.839 121.223 0.067 0.000 2.288 492 L HA 0.235 4.574 4.340 -0.000 0.000 0.283 492 L C -0.224 176.682 176.870 0.060 0.000 1.072 492 L CA 0.456 55.340 54.840 0.074 0.000 0.862 492 L CB 0.031 42.148 42.059 0.096 0.000 1.245 492 L HN 0.694 nan 8.230 nan 0.000 0.432 493 D N 1.845 122.273 120.400 0.046 0.000 2.662 493 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 493 D C -0.226 176.099 176.300 0.043 0.000 1.090 493 D CA 0.483 54.508 54.000 0.041 0.000 1.118 493 D CB 0.165 40.983 40.800 0.029 0.000 1.129 493 D HN 0.370 nan 8.370 nan 0.000 0.472 494 S N 0.786 116.515 115.700 0.048 0.000 2.550 494 S HA 0.232 4.702 4.470 -0.000 0.000 0.270 494 S C 0.791 175.417 174.600 0.043 0.000 1.145 494 S CA -0.651 57.576 58.200 0.045 0.000 0.852 494 S CB 1.455 64.685 63.200 0.050 0.000 1.119 494 S HN 0.077 nan 8.310 nan 0.000 0.465 495 E N 1.537 121.759 120.200 0.038 0.000 2.033 495 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 495 E C 1.148 177.770 176.600 0.037 0.000 0.979 495 E CA 1.451 57.872 56.400 0.035 0.000 0.802 495 E CB 0.056 29.775 29.700 0.031 0.000 0.763 495 E HN 0.719 nan 8.360 nan 0.000 0.449 496 Q N -0.913 118.910 119.800 0.038 0.000 2.459 496 Q HA 0.317 4.657 4.340 -0.000 0.000 0.260 496 Q C 0.326 176.355 176.000 0.048 0.000 0.828 496 Q CA 0.050 55.877 55.803 0.040 0.000 0.987 496 Q CB 0.962 29.721 28.738 0.035 0.000 1.216 496 Q HN -0.004 nan 8.270 nan 0.000 0.558 497 A N 1.432 124.281 122.820 0.049 0.000 2.316 497 A HA 0.408 4.728 4.320 -0.000 0.000 0.284 497 A C -0.340 177.286 177.584 0.070 0.000 1.115 497 A CA -0.384 51.687 52.037 0.057 0.000 0.812 497 A CB 0.382 19.411 19.000 0.048 0.000 1.064 497 A HN 0.150 nan 8.150 nan 0.000 0.489 498 R N 1.357 121.910 120.500 0.088 0.000 2.609 498 R HA 0.370 4.710 4.340 -0.000 0.000 0.271 498 R C -1.129 175.234 176.300 0.105 0.000 1.403 498 R CA 0.342 56.507 56.100 0.110 0.000 1.138 498 R CB -0.554 29.832 30.300 0.144 0.000 1.142 498 R HN 0.576 nan 8.270 nan 0.000 0.559 499 L N 1.240 122.515 121.223 0.086 0.000 2.409 499 L HA 0.362 4.701 4.340 -0.000 0.000 0.255 499 L C -0.411 176.501 176.870 0.071 0.000 1.027 499 L CA -1.330 53.556 54.840 0.076 0.000 0.834 499 L CB 1.859 43.953 42.059 0.058 0.000 1.426 499 L HN 0.492 nan 8.230 nan 0.000 0.411 500 N N 0.070 118.810 118.700 0.067 0.000 2.537 500 N HA -0.119 4.620 4.740 -0.000 0.000 0.286 500 N C -2.625 172.926 175.510 0.069 0.000 1.245 500 N CA 0.002 53.090 53.050 0.063 0.000 0.704 500 N CB -1.165 37.352 38.487 0.049 0.000 0.910 500 N HN 0.304 nan 8.380 nan 0.000 0.542 501 P HA 0.267 nan 4.420 nan 0.000 0.268 501 P C -0.644 176.710 177.300 0.090 0.000 1.205 501 P CA 0.124 63.278 63.100 0.091 0.000 0.771 501 P CB 0.776 32.542 31.700 0.110 0.000 0.858 502 A N 2.246 125.098 122.820 0.052 0.000 2.446 502 A HA 0.530 4.850 4.320 -0.000 0.000 0.282 502 A C -0.366 177.200 177.584 -0.029 0.000 1.102 502 A CA -0.357 51.692 52.037 0.021 0.000 0.737 502 A CB 0.778 19.772 19.000 -0.011 0.000 1.212 502 A HN 0.347 nan 8.150 nan 0.000 0.434 503 S N 0.809 116.513 115.700 0.006 0.000 2.554 503 S HA 0.860 5.330 4.470 -0.000 0.000 0.278 503 S C 0.314 174.837 174.600 -0.128 0.000 1.242 503 S CA 0.300 58.467 58.200 -0.055 0.000 1.051 503 S CB 1.402 64.722 63.200 0.201 0.000 0.986 503 S HN 1.871 nan 8.310 nan 0.000 0.502 504 A N 2.128 124.781 122.820 -0.278 0.000 2.483 504 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 504 A C -1.648 175.723 177.584 -0.354 0.000 1.077 504 A CA -0.652 51.181 52.037 -0.340 0.000 0.633 504 A CB 0.548 19.138 19.000 -0.682 0.000 1.318 504 A HN 0.564 nan 8.150 nan 0.000 0.455 505 V N 0.560 120.268 119.914 -0.343 0.000 2.435 505 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 505 V C -1.153 174.718 176.094 -0.371 0.000 1.030 505 V CA -0.125 62.098 62.300 -0.128 0.000 0.881 505 V CB 0.848 32.704 31.823 0.055 0.000 0.983 505 V HN 0.625 nan 8.190 nan 0.000 0.445 506 F N 2.577 122.506 119.950 -0.035 0.000 2.577 506 F HA 0.680 5.207 4.527 -0.000 0.000 0.318 506 F C 0.075 175.955 175.800 0.133 0.000 1.065 506 F CA -1.054 56.968 58.000 0.038 0.000 0.929 506 F CB 1.798 40.845 39.000 0.079 0.000 1.237 506 F HN 0.649 nan 8.300 nan 0.000 0.468 507 D N -1.410 119.207 120.400 0.362 0.000 2.666 507 D HA 0.280 4.920 4.640 -0.000 0.000 0.252 507 D C 0.921 177.381 176.300 0.265 0.000 1.143 507 D CA -0.304 53.862 54.000 0.277 0.000 1.096 507 D CB 0.070 40.926 40.800 0.093 0.000 1.260 507 D HN 0.345 nan 8.370 nan 0.000 0.633 508 S N -1.845 113.857 115.700 0.004 0.000 2.442 508 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 508 S C 1.457 175.976 174.600 -0.134 0.000 1.007 508 S CA 1.738 59.836 58.200 -0.169 0.000 0.965 508 S CB -1.071 62.026 63.200 -0.171 0.000 0.773 508 S HN 0.761 nan 8.310 nan 0.000 0.504 509 T N -2.223 112.249 114.554 -0.136 0.000 2.986 509 T HA 0.381 4.731 4.350 -0.000 0.000 0.264 509 T C 0.552 175.213 174.700 -0.064 0.000 0.964 509 T CA 0.270 62.220 62.100 -0.251 0.000 0.895 509 T CB 0.227 68.697 68.868 -0.663 0.000 1.163 509 T HN 0.571 nan 8.240 nan 0.000 0.517 510 S N 0.290 116.007 115.700 0.028 0.000 2.732 510 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 510 S C -1.084 173.558 174.600 0.070 0.000 1.159 510 S CA -1.108 57.119 58.200 0.046 0.000 0.847 510 S CB 2.590 65.784 63.200 -0.011 0.000 1.169 510 S HN 0.499 nan 8.310 nan 0.000 0.501 511 R N 0.514 120.978 120.500 -0.060 0.000 2.686 511 R HA 0.594 4.934 4.340 -0.000 0.000 0.283 511 R C 0.020 176.153 176.300 -0.278 0.000 0.978 511 R CA -0.369 55.534 56.100 -0.327 0.000 0.897 511 R CB 2.021 32.098 30.300 -0.371 0.000 1.192 511 R HN 1.007 nan 8.270 nan 0.000 0.457 512 S N 2.907 118.406 115.700 -0.336 0.000 2.633 512 S HA 0.249 4.719 4.470 -0.000 0.000 0.257 512 S C 0.074 174.549 174.600 -0.208 0.000 1.265 512 S CA -0.772 57.313 58.200 -0.191 0.000 0.980 512 S CB 0.390 63.539 63.200 -0.086 0.000 1.017 512 S HN 0.744 nan 8.310 nan 0.000 0.577 513 R N 0.276 120.663 120.500 -0.188 0.000 2.734 513 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 513 R C 0.479 176.688 176.300 -0.152 0.000 1.044 513 R CA -0.487 55.489 56.100 -0.206 0.000 1.128 513 R CB -0.404 29.700 30.300 -0.327 0.000 1.010 513 R HN 0.786 nan 8.270 nan 0.000 0.461 514 I N -2.133 118.354 120.570 -0.139 0.000 2.947 514 I HA 0.534 4.704 4.170 -0.000 0.000 0.314 514 I C -0.737 175.318 176.117 -0.103 0.000 1.028 514 I CA -1.019 60.210 61.300 -0.118 0.000 1.077 514 I CB 2.549 40.479 38.000 -0.116 0.000 1.274 514 I HN 0.462 nan 8.210 nan 0.000 0.485 515 T N 2.558 117.036 114.554 -0.127 0.000 2.840 515 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 515 T C -0.468 174.136 174.700 -0.159 0.000 0.991 515 T CA -0.597 61.356 62.100 -0.245 0.000 0.964 515 T CB 1.180 69.750 68.868 -0.496 0.000 0.954 515 T HN 0.552 nan 8.240 nan 0.000 0.438 516 R N 1.985 122.454 120.500 -0.052 0.000 2.604 516 R HA 0.540 4.880 4.340 -0.000 0.000 0.287 516 R C 1.012 177.524 176.300 0.354 0.000 0.970 516 R CA -0.789 55.389 56.100 0.130 0.000 0.946 516 R CB 1.260 31.603 30.300 0.071 0.000 1.127 516 R HN 0.333 nan 8.270 nan 0.000 0.473 517 V N 0.411 120.558 119.914 0.387 0.000 2.358 517 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 517 V C 0.753 176.960 176.094 0.187 0.000 1.047 517 V CA 1.591 64.077 62.300 0.311 0.000 1.035 517 V CB 0.050 31.946 31.823 0.121 0.000 0.658 517 V HN 0.780 nan 8.190 nan 0.000 0.452 518 S N -1.761 114.019 115.700 0.133 0.000 2.537 518 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 518 S C 0.728 175.367 174.600 0.065 0.000 1.142 518 S CA 0.041 58.293 58.200 0.087 0.000 0.870 518 S CB 2.036 65.273 63.200 0.062 0.000 1.112 518 S HN 0.364 nan 8.310 nan 0.000 0.466 519 S N 1.956 117.685 115.700 0.049 0.000 2.522 519 S HA 0.198 4.668 4.470 -0.000 0.000 0.227 519 S C 0.663 175.279 174.600 0.028 0.000 0.986 519 S CA 0.001 58.220 58.200 0.033 0.000 0.929 519 S CB -0.178 63.036 63.200 0.024 0.000 0.769 519 S HN 0.488 nan 8.310 nan 0.000 0.529 520 S N 1.798 117.516 115.700 0.030 0.000 2.654 520 S HA 0.496 4.966 4.470 -0.000 0.000 0.283 520 S C -0.002 174.614 174.600 0.027 0.000 1.180 520 S CA -0.606 57.608 58.200 0.024 0.000 1.021 520 S CB 1.480 64.691 63.200 0.020 0.000 1.018 520 S HN 0.418 nan 8.310 nan 0.000 0.532 521 S N 1.697 117.410 115.700 0.022 0.000 2.596 521 S HA 0.163 4.633 4.470 -0.000 0.000 0.298 521 S C -0.452 174.164 174.600 0.026 0.000 1.255 521 S CA 0.102 58.317 58.200 0.024 0.000 1.083 521 S CB -0.505 62.706 63.200 0.019 0.000 0.837 521 S HN 0.641 nan 8.310 nan 0.000 0.499 522 T N 5.941 120.516 114.554 0.036 0.000 2.879 522 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 522 T C -0.498 174.234 174.700 0.054 0.000 0.993 522 T CA -0.790 61.334 62.100 0.040 0.000 0.975 522 T CB 1.320 70.217 68.868 0.049 0.000 0.981 522 T HN 0.705 nan 8.240 nan 0.000 0.439 523 K N 2.218 122.646 120.400 0.046 0.000 2.270 523 K HA 0.708 5.028 4.320 -0.000 0.000 0.276 523 K C -0.497 176.185 176.600 0.137 0.000 1.023 523 K CA -0.301 56.031 56.287 0.076 0.000 0.955 523 K CB 0.470 32.986 32.500 0.027 0.000 0.975 523 K HN 0.758 nan 8.250 nan 0.000 0.471 524 A N 2.310 125.253 122.820 0.206 0.000 2.532 524 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 524 A C -1.452 176.286 177.584 0.256 0.000 1.160 524 A CA -0.227 51.964 52.037 0.256 0.000 0.661 524 A CB 0.974 20.070 19.000 0.159 0.000 1.293 524 A HN 0.857 nan 8.150 nan 0.000 0.444 525 A N -1.295 121.625 122.820 0.166 0.000 2.686 525 A HA 0.697 5.017 4.320 -0.000 0.000 0.178 525 A C -1.077 176.664 177.584 0.262 0.000 1.076 525 A CA -0.224 51.896 52.037 0.139 0.000 1.681 525 A CB -0.467 18.441 19.000 -0.154 0.000 2.250 525 A HN 1.048 nan 8.150 nan 0.000 0.846 526 Y N 1.885 122.174 120.300 -0.020 0.000 2.597 526 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 526 Y C 1.099 177.065 175.900 0.109 0.000 1.216 526 Y CA 0.583 58.735 58.100 0.086 0.000 1.463 526 Y CB 0.241 38.712 38.460 0.018 0.000 1.303 526 Y HN 0.621 nan 8.280 nan 0.000 0.576 527 T N -0.785 113.972 114.554 0.338 0.000 2.916 527 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 527 T C -0.708 174.176 174.700 0.307 0.000 1.031 527 T CA -0.886 61.359 62.100 0.242 0.000 0.993 527 T CB 1.827 70.791 68.868 0.160 0.000 1.045 527 T HN 0.610 nan 8.240 nan 0.000 0.454 528 T N 1.752 116.462 114.554 0.259 0.000 2.928 528 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 528 T C -0.990 173.831 174.700 0.203 0.000 1.000 528 T CA -0.407 61.873 62.100 0.300 0.000 0.989 528 T CB 1.121 70.195 68.868 0.343 0.000 1.005 528 T HN 0.774 nan 8.240 nan 0.000 0.442 529 S N 3.024 118.850 115.700 0.210 0.000 2.532 529 S HA 0.820 5.290 4.470 -0.000 0.000 0.301 529 S C -0.726 173.966 174.600 0.155 0.000 1.083 529 S CA -0.726 57.605 58.200 0.218 0.000 1.025 529 S CB 1.951 65.370 63.200 0.366 0.000 1.056 529 S HN 0.803 nan 8.310 nan 0.000 0.494 530 T N 1.527 116.051 114.554 -0.051 0.000 2.971 530 T HA 0.464 4.814 4.350 -0.000 0.000 0.304 530 T C -0.761 173.669 174.700 -0.449 0.000 1.038 530 T CA -0.448 61.390 62.100 -0.436 0.000 1.007 530 T CB 0.599 69.496 68.868 0.048 0.000 1.055 530 T HN 0.691 nan 8.240 nan 0.000 0.451 531 c N 3.361 121.372 118.600 -0.983 0.000 2.470 531 c HA 1.004 5.574 4.570 -0.000 0.000 0.341 531 c C -0.466 173.639 174.090 0.025 0.000 1.190 531 c CA -0.861 55.258 56.329 -0.351 0.000 1.904 531 c CB -0.031 42.355 42.510 -0.207 0.000 2.354 531 c HN 0.952 nan 8.230 nan 0.000 0.509 532 F N -0.650 119.284 119.950 -0.028 0.000 2.923 532 F HA 0.796 5.323 4.527 -0.000 0.000 0.323 532 F C -0.993 174.874 175.800 0.110 0.000 1.189 532 F CA -1.211 56.822 58.000 0.056 0.000 0.930 532 F CB 1.198 40.213 39.000 0.025 0.000 1.414 532 F HN 0.523 nan 8.300 nan 0.000 0.496 533 K N 0.512 121.115 120.400 0.338 0.000 2.502 533 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 533 K C -2.214 174.572 176.600 0.311 0.000 0.938 533 K CA -0.840 55.575 56.287 0.213 0.000 0.819 533 K CB 2.739 35.289 32.500 0.083 0.000 1.333 533 K HN 0.674 nan 8.250 nan 0.000 0.434 534 V N 5.358 125.406 119.914 0.223 0.000 2.284 534 V HA 0.026 4.146 4.120 -0.000 0.000 0.260 534 V C 1.527 177.624 176.094 0.005 0.000 1.084 534 V CA -0.321 62.005 62.300 0.042 0.000 0.894 534 V CB 0.503 32.332 31.823 0.010 0.000 1.119 534 V HN 0.752 nan 8.190 nan 0.000 0.484 535 V N 3.161 123.077 119.914 0.002 0.000 2.380 535 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 535 V C 2.239 178.319 176.094 -0.023 0.000 1.063 535 V CA 2.405 64.704 62.300 -0.001 0.000 1.055 535 V CB -0.660 31.169 31.823 0.011 0.000 0.657 535 V HN 0.792 nan 8.190 nan 0.000 0.455 536 K N 1.347 121.717 120.400 -0.050 0.000 2.020 536 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 536 K C 2.164 178.744 176.600 -0.035 0.000 1.050 536 K CA 2.629 58.887 56.287 -0.049 0.000 0.929 536 K CB -0.538 31.916 32.500 -0.076 0.000 0.714 536 K HN 0.789 nan 8.250 nan 0.000 0.443 537 T N -2.346 112.188 114.554 -0.033 0.000 3.081 537 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 537 T C 0.463 175.147 174.700 -0.026 0.000 1.100 537 T CA 0.495 62.583 62.100 -0.020 0.000 1.038 537 T CB -0.258 68.610 68.868 0.000 0.000 0.962 537 T HN 0.467 nan 8.240 nan 0.000 0.516 538 N N 0.930 119.615 118.700 -0.026 0.000 2.721 538 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 538 N C -0.990 174.474 175.510 -0.077 0.000 1.072 538 N CA 0.673 53.702 53.050 -0.036 0.000 0.710 538 N CB -1.304 37.165 38.487 -0.030 0.000 0.993 538 N HN 0.640 nan 8.380 nan 0.000 0.547 539 K N 0.172 120.512 120.400 -0.099 0.000 2.206 539 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 539 K C -0.459 175.884 176.600 -0.428 0.000 0.967 539 K CA -0.584 55.540 56.287 -0.271 0.000 0.844 539 K CB 1.337 33.665 32.500 -0.286 0.000 1.099 539 K HN 0.038 nan 8.250 nan 0.000 0.441 540 T N 2.764 116.996 114.554 -0.537 0.000 2.799 540 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 540 T C -0.903 173.287 174.700 -0.849 0.000 0.973 540 T CA -0.314 61.473 62.100 -0.520 0.000 1.035 540 T CB 0.183 68.850 68.868 -0.334 0.000 0.932 540 T HN 0.263 nan 8.240 nan 0.000 0.469 541 Y N 0.307 120.243 120.300 -0.607 0.000 2.524 541 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 541 Y C 0.022 175.376 175.900 -0.909 0.000 1.012 541 Y CA -1.088 56.538 58.100 -0.790 0.000 1.068 541 Y CB 1.574 39.421 38.460 -1.021 0.000 1.249 541 Y HN 0.570 nan 8.280 nan 0.000 0.468 542 c N 3.343 121.612 118.600 -0.552 0.000 2.397 542 c HA 0.536 5.106 4.570 -0.000 0.000 0.325 542 c C -0.676 173.266 174.090 -0.245 0.000 1.201 542 c CA -0.929 55.066 56.329 -0.557 0.000 1.377 542 c CB 0.594 42.365 42.510 -1.233 0.000 2.038 542 c HN 0.708 nan 8.230 nan 0.000 0.457 543 L N 3.290 124.505 121.223 -0.014 0.000 2.312 543 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 543 L C 0.135 177.042 176.870 0.062 0.000 1.070 543 L CA 0.879 55.747 54.840 0.046 0.000 0.805 543 L CB 1.333 43.395 42.059 0.006 0.000 1.174 543 L HN 0.651 nan 8.230 nan 0.000 0.434 544 S N 5.900 121.662 115.700 0.104 0.000 2.746 544 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 544 S C -0.537 174.086 174.600 0.038 0.000 1.172 544 S CA -0.594 57.708 58.200 0.171 0.000 1.116 544 S CB 0.038 63.458 63.200 0.367 0.000 1.057 544 S HN 0.571 nan 8.310 nan 0.000 0.483 545 I N 4.161 124.727 120.570 -0.007 0.000 2.379 545 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 545 I C 0.453 176.592 176.117 0.038 0.000 1.063 545 I CA -0.162 61.113 61.300 -0.041 0.000 1.351 545 I CB 0.836 38.823 38.000 -0.021 0.000 1.410 545 I HN 0.619 nan 8.210 nan 0.000 0.505 546 A N 6.212 129.032 122.820 -0.001 0.000 2.371 546 A HA 0.493 4.812 4.320 -0.000 0.000 0.311 546 A C -0.466 177.130 177.584 0.020 0.000 1.068 546 A CA -0.703 51.356 52.037 0.037 0.000 0.744 546 A CB 0.929 19.945 19.000 0.027 0.000 1.239 546 A HN 0.699 nan 8.150 nan 0.000 0.435 547 E N 2.152 122.371 120.200 0.031 0.000 2.129 547 E HA 0.292 4.642 4.350 -0.000 0.000 0.283 547 E C -0.625 176.056 176.600 0.135 0.000 1.080 547 E CA -0.010 56.380 56.400 -0.017 0.000 0.867 547 E CB 0.594 30.128 29.700 -0.278 0.000 1.056 547 E HN 0.407 nan 8.360 nan 0.000 0.404 548 I N 2.065 122.754 120.570 0.198 0.000 2.603 548 I HA 0.109 4.279 4.170 -0.000 0.000 0.300 548 I C 0.868 177.129 176.117 0.240 0.000 1.017 548 I CA -0.858 60.561 61.300 0.198 0.000 1.098 548 I CB 1.630 39.670 38.000 0.065 0.000 1.279 548 I HN 0.418 nan 8.210 nan 0.000 0.437 549 S N 4.375 120.135 115.700 0.100 0.000 2.573 549 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 549 S C -0.169 174.381 174.600 -0.084 0.000 1.346 549 S CA -0.284 57.838 58.200 -0.131 0.000 1.034 549 S CB 1.078 64.200 63.200 -0.131 0.000 0.879 549 S HN 0.697 nan 8.310 nan 0.000 0.528 550 N N -0.460 118.156 118.700 -0.141 0.000 2.509 550 N HA 0.659 5.398 4.740 -0.000 0.000 0.280 550 N C -1.326 174.139 175.510 -0.075 0.000 1.306 550 N CA -0.385 52.627 53.050 -0.062 0.000 0.782 550 N CB 2.287 40.764 38.487 -0.017 0.000 1.493 550 N HN 0.950 nan 8.380 nan 0.000 0.498 551 T N -0.875 113.657 114.554 -0.035 0.000 2.907 551 T HA 0.522 4.871 4.350 -0.000 0.000 0.292 551 T C 1.033 175.682 174.700 -0.085 0.000 1.043 551 T CA -0.506 61.556 62.100 -0.064 0.000 1.003 551 T CB 1.233 70.071 68.868 -0.051 0.000 1.084 551 T HN 0.539 nan 8.240 nan 0.000 0.483 552 L N -1.330 119.778 121.223 -0.191 0.000 4.252 552 L HA -0.221 4.119 4.340 -0.000 0.000 0.370 552 L C -0.103 176.388 176.870 -0.631 0.000 0.743 552 L CA 1.691 56.268 54.840 -0.437 0.000 2.767 552 L CB -1.282 40.441 42.059 -0.560 0.000 0.809 552 L HN 0.737 nan 8.230 nan 0.000 0.696 553 F N 1.070 120.994 119.950 -0.045 0.000 2.366 553 F HA 0.584 5.110 4.527 -0.000 0.000 0.357 553 F C 0.991 176.761 175.800 -0.049 0.000 1.107 553 F CA 0.088 58.064 58.000 -0.041 0.000 1.208 553 F CB 1.064 40.043 39.000 -0.036 0.000 1.464 553 F HN 0.242 nan 8.300 nan 0.000 0.501 554 G N 1.268 110.099 108.800 0.051 0.000 2.781 554 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.683 554 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.683 554 G C 0.527 175.389 174.900 -0.064 0.000 1.390 554 G CA -0.135 44.972 45.100 0.012 0.000 0.850 554 G HN 0.572 nan 8.290 nan 0.000 0.557 555 E N -1.033 119.102 120.200 -0.108 0.000 2.152 555 E HA 0.158 4.508 4.350 -0.000 0.000 0.192 555 E C 0.325 176.577 176.600 -0.580 0.000 0.983 555 E CA 0.664 56.866 56.400 -0.329 0.000 0.818 555 E CB 0.070 29.576 29.700 -0.324 0.000 0.758 555 E HN 0.365 nan 8.360 nan 0.000 0.467 556 F N -0.453 119.468 119.950 -0.048 0.000 2.603 556 F HA 0.451 4.978 4.527 -0.000 0.000 0.317 556 F C -0.717 175.041 175.800 -0.070 0.000 1.066 556 F CA -1.050 56.914 58.000 -0.061 0.000 0.941 556 F CB 1.799 40.746 39.000 -0.088 0.000 1.291 556 F HN -0.246 nan 8.300 nan 0.000 0.472 557 R N 1.665 122.265 120.500 0.167 0.000 2.502 557 R HA 0.669 5.009 4.340 -0.000 0.000 0.300 557 R C -1.737 174.573 176.300 0.017 0.000 0.984 557 R CA -0.582 55.542 56.100 0.040 0.000 0.882 557 R CB 1.433 31.740 30.300 0.012 0.000 1.180 557 R HN 0.543 nan 8.270 nan 0.000 0.444 558 I N 3.494 124.037 120.570 -0.046 0.000 2.291 558 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 558 I C -0.231 175.812 176.117 -0.124 0.000 1.064 558 I CA -0.966 60.303 61.300 -0.053 0.000 1.269 558 I CB 1.504 39.504 38.000 0.000 0.000 1.418 558 I HN 0.400 nan 8.210 nan 0.000 0.485 559 V N 9.638 129.472 119.914 -0.132 0.000 2.398 559 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 559 V C -2.190 173.760 176.094 -0.240 0.000 1.026 559 V CA -2.091 60.088 62.300 -0.202 0.000 0.868 559 V CB 2.119 33.842 31.823 -0.167 0.000 0.982 559 V HN 0.492 nan 8.190 nan 0.000 0.443 560 P HA 0.263 nan 4.420 nan 0.000 0.274 560 P C -0.520 176.772 177.300 -0.014 0.000 1.470 560 P CA -0.115 62.815 63.100 -0.284 0.000 1.001 560 P CB 0.406 31.760 31.700 -0.577 0.000 1.332 561 L N 3.936 125.124 121.223 -0.058 0.000 2.418 561 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 561 L C 0.574 177.516 176.870 0.121 0.000 1.143 561 L CA -0.695 54.109 54.840 -0.060 0.000 0.809 561 L CB 0.577 42.435 42.059 -0.335 0.000 1.124 561 L HN 0.252 nan 8.230 nan 0.000 0.456 562 L N 3.463 124.799 121.223 0.189 0.000 2.436 562 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 562 L C -0.738 176.245 176.870 0.189 0.000 0.974 562 L CA -0.412 54.467 54.840 0.065 0.000 0.826 562 L CB 2.099 43.946 42.059 -0.354 0.000 1.291 562 L HN 0.369 nan 8.230 nan 0.000 0.406 563 V N 0.750 120.700 119.914 0.060 0.000 3.130 563 V HA 0.705 4.824 4.120 -0.000 0.000 0.310 563 V C -0.901 175.125 176.094 -0.113 0.000 1.158 563 V CA -0.715 61.578 62.300 -0.012 0.000 1.029 563 V CB 1.879 33.653 31.823 -0.082 0.000 1.057 563 V HN 0.911 nan 8.190 nan 0.000 0.436 564 E N 1.612 121.717 120.200 -0.158 0.000 2.202 564 E HA 0.498 4.848 4.350 -0.000 0.000 0.272 564 E C -1.228 175.137 176.600 -0.391 0.000 0.951 564 E CA -0.994 55.196 56.400 -0.350 0.000 0.813 564 E CB 1.718 31.222 29.700 -0.326 0.000 1.151 564 E HN 0.689 nan 8.360 nan 0.000 0.398 565 I N 5.483 125.783 120.570 -0.450 0.000 2.325 565 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 565 I C 0.187 176.101 176.117 -0.339 0.000 1.019 565 I CA -0.114 60.972 61.300 -0.357 0.000 1.302 565 I CB 0.192 38.015 38.000 -0.295 0.000 1.401 565 I HN 0.503 nan 8.210 nan 0.000 0.485 566 L N 5.810 126.740 121.223 -0.487 0.000 2.298 566 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 566 L C -0.001 176.599 176.870 -0.450 0.000 1.010 566 L CA -1.011 53.506 54.840 -0.538 0.000 0.812 566 L CB 1.611 43.182 42.059 -0.813 0.000 1.331 566 L HN 0.446 nan 8.230 nan 0.000 0.450 567 K N 0.261 120.490 120.400 -0.286 0.000 2.427 567 K HA 0.255 4.575 4.320 -0.000 0.000 0.252 567 K C 0.286 176.867 176.600 -0.031 0.000 0.931 567 K CA -0.668 55.471 56.287 -0.247 0.000 0.793 567 K CB 1.770 34.038 32.500 -0.386 0.000 1.211 567 K HN 0.493 nan 8.250 nan 0.000 0.426 568 N N 1.564 120.278 118.700 0.024 0.000 2.023 568 N HA -0.171 4.569 4.740 -0.000 0.000 0.200 568 N C -0.542 174.947 175.510 -0.035 0.000 1.048 568 N CA 1.636 54.699 53.050 0.023 0.000 0.872 568 N CB 0.080 38.518 38.487 -0.080 0.000 1.070 568 N HN 0.622 nan 8.380 nan 0.000 0.441 569 D N -1.897 118.446 120.400 -0.095 0.000 2.278 569 D HA 0.419 5.059 4.640 -0.000 0.000 0.245 569 D C 0.535 176.782 176.300 -0.088 0.000 1.052 569 D CA -0.242 53.712 54.000 -0.077 0.000 0.834 569 D CB 1.907 42.665 40.800 -0.071 0.000 1.194 569 D HN 0.356 nan 8.370 nan 0.000 0.481 570 G N 0.754 109.518 108.800 -0.059 0.000 2.682 570 G HA2 0.552 4.512 3.960 -0.000 0.000 0.200 570 G HA3 0.552 4.512 3.960 -0.000 0.000 0.200 570 G C 0.257 175.136 174.900 -0.034 0.000 1.179 570 G CA 0.764 45.834 45.100 -0.051 0.000 0.718 570 G HN 0.685 nan 8.290 nan 0.000 0.685 571 V N 0.000 119.897 119.914 -0.028 0.000 2.409 571 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 571 V CA 0.000 nan 62.300 nan 0.000 1.235 571 V CB 0.000 nan 31.823 nan 0.000 1.184 571 V HN 0.000 nan 8.190 nan 0.000 0.556