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_B 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 EILKNDG 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 0.000 174.754 174.900 -0.243 0.000 0.946 124 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 125 A N 1.124 123.721 122.820 -0.370 0.000 2.466 125 A HA 0.631 4.951 4.320 0.000 0.000 0.238 125 A C -1.706 175.516 177.584 -0.602 0.000 1.074 125 A CA -0.406 51.188 52.037 -0.737 0.000 0.774 125 A CB -0.365 17.964 19.000 -1.119 0.000 1.015 125 A HN 0.162 nan 8.150 nan 0.000 0.498 126 P HA 0.440 nan 4.420 nan 0.000 0.269 126 P C -0.518 176.555 177.300 -0.378 0.000 1.215 126 P CA 0.057 62.908 63.100 -0.414 0.000 0.780 126 P CB 0.513 32.002 31.700 -0.351 0.000 0.898 127 I N 0.222 120.629 120.570 -0.272 0.000 2.913 127 I HA 0.252 4.422 4.170 0.000 0.000 0.302 127 I C -0.362 175.627 176.117 -0.213 0.000 1.246 127 I CA -1.041 60.097 61.300 -0.271 0.000 1.010 127 I CB 1.555 39.458 38.000 -0.162 0.000 1.259 127 I HN 0.347 nan 8.210 nan 0.000 0.434 128 H N 3.466 122.496 119.070 -0.066 0.000 2.836 128 H HA 0.089 4.645 4.556 0.000 0.000 0.368 128 H C -0.774 174.561 175.328 0.013 0.000 1.164 128 H CA 0.108 56.099 56.048 -0.095 0.000 1.425 128 H CB 0.362 30.041 29.762 -0.138 0.000 1.414 128 H HN 0.465 nan 8.280 nan 0.000 0.614 129 D N 1.888 122.417 120.400 0.215 0.000 2.419 129 D HA -0.014 4.626 4.640 0.000 0.000 0.236 129 D C -1.208 175.208 176.300 0.193 0.000 1.165 129 D CA -1.375 52.732 54.000 0.179 0.000 0.882 129 D CB 0.179 41.084 40.800 0.176 0.000 1.201 129 D HN 0.285 nan 8.370 nan 0.000 0.443 130 P HA -0.147 nan 4.420 nan 0.000 0.217 130 P C 0.463 177.767 177.300 0.007 0.000 1.148 130 P CA 1.077 64.205 63.100 0.047 0.000 0.834 130 P CB 0.228 31.937 31.700 0.015 0.000 0.783 131 D N -2.142 118.209 120.400 -0.082 0.000 2.311 131 D HA -0.127 4.513 4.640 0.000 0.000 0.212 131 D C 1.149 177.202 176.300 -0.411 0.000 0.972 131 D CA 1.074 54.901 54.000 -0.287 0.000 0.887 131 D CB -0.529 39.986 40.800 -0.474 0.000 0.915 131 D HN 0.296 nan 8.370 nan 0.000 0.497 132 F N -0.090 119.846 119.950 -0.023 0.000 2.720 132 F HA 0.161 4.688 4.527 0.000 0.000 0.301 132 F C 0.786 176.596 175.800 0.016 0.000 1.103 132 F CA -0.570 57.414 58.000 -0.027 0.000 1.291 132 F CB 0.248 39.164 39.000 -0.139 0.000 1.086 132 F HN -0.218 nan 8.300 nan 0.000 0.592 133 I N 1.709 122.388 120.570 0.181 0.000 2.845 133 I HA 0.038 4.209 4.170 0.000 0.000 0.290 133 I C 1.499 177.679 176.117 0.105 0.000 1.202 133 I CA 0.836 62.219 61.300 0.139 0.000 1.406 133 I CB -0.892 37.164 38.000 0.093 0.000 1.383 133 I HN 0.537 nan 8.210 nan 0.000 0.549 134 G N 5.194 114.063 108.800 0.115 0.000 2.195 134 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 134 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 134 G C 0.928 175.890 174.900 0.104 0.000 0.984 134 G CA 0.078 45.233 45.100 0.092 0.000 0.633 134 G HN 0.978 nan 8.290 nan 0.000 0.525 135 G N -0.377 108.507 108.800 0.140 0.000 3.337 135 G HA2 0.498 4.458 3.960 0.000 0.000 0.246 135 G HA3 0.498 4.458 3.960 0.000 0.000 0.246 135 G C 0.354 175.382 174.900 0.212 0.000 1.131 135 G CA 0.093 45.294 45.100 0.168 0.000 0.773 135 G HN 0.426 nan 8.290 nan 0.000 0.544 136 I N 0.749 121.427 120.570 0.180 0.000 2.377 136 I HA 0.435 4.605 4.170 0.000 0.000 0.293 136 I C 1.236 177.470 176.117 0.195 0.000 0.987 136 I CA -0.319 61.087 61.300 0.178 0.000 1.185 136 I CB 0.733 38.803 38.000 0.117 0.000 1.341 136 I HN 0.232 nan 8.210 nan 0.000 0.455 137 G N 5.081 114.032 108.800 0.251 0.000 2.225 137 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 137 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 137 G C 0.273 175.289 174.900 0.193 0.000 1.024 137 G CA 0.236 45.498 45.100 0.270 0.000 0.784 137 G HN 0.513 nan 8.290 nan 0.000 0.507 138 K N -0.155 120.342 120.400 0.162 0.000 2.346 138 K HA 0.435 4.755 4.320 0.000 0.000 0.238 138 K C 0.376 176.980 176.600 0.008 0.000 1.039 138 K CA -0.952 55.370 56.287 0.057 0.000 0.861 138 K CB 0.934 33.460 32.500 0.042 0.000 1.278 138 K HN 0.359 nan 8.250 nan 0.000 0.460 139 E N 1.562 121.656 120.200 -0.177 0.000 2.406 139 E HA -0.017 4.333 4.350 0.000 0.000 0.258 139 E C 0.782 177.332 176.600 -0.083 0.000 1.043 139 E CA 0.062 56.242 56.400 -0.366 0.000 0.929 139 E CB 0.319 29.600 29.700 -0.698 0.000 0.969 139 E HN 0.315 nan 8.360 nan 0.000 0.462 140 L N 3.521 124.773 121.223 0.049 0.000 2.102 140 L HA 0.093 4.433 4.340 0.000 0.000 0.202 140 L C 0.805 177.659 176.870 -0.026 0.000 1.076 140 L CA 0.834 55.694 54.840 0.033 0.000 0.761 140 L CB 0.179 42.272 42.059 0.057 0.000 0.921 140 L HN 0.495 nan 8.230 nan 0.000 0.444 141 I N 0.141 120.695 120.570 -0.026 0.000 2.410 141 I HA 0.255 4.425 4.170 0.000 0.000 0.286 141 I C -1.156 174.942 176.117 -0.032 0.000 1.009 141 I CA -0.467 60.758 61.300 -0.125 0.000 1.111 141 I CB 2.298 40.046 38.000 -0.420 0.000 1.262 141 I HN -0.304 nan 8.210 nan 0.000 0.443 142 V N 5.421 125.326 119.914 -0.014 0.000 2.326 142 V HA 0.489 4.609 4.120 0.000 0.000 0.281 142 V C -0.635 175.481 176.094 0.037 0.000 1.015 142 V CA -0.327 61.989 62.300 0.027 0.000 0.823 142 V CB 1.567 33.398 31.823 0.013 0.000 1.009 142 V HN 0.664 nan 8.190 nan 0.000 0.436 143 D N 3.124 123.552 120.400 0.047 0.000 2.753 143 D HA 0.406 5.046 4.640 0.000 0.000 0.224 143 D C -0.203 176.148 176.300 0.084 0.000 1.213 143 D CA -0.370 53.683 54.000 0.089 0.000 0.833 143 D CB 2.706 43.606 40.800 0.166 0.000 1.607 143 D HN 0.323 nan 8.370 nan 0.000 0.463 144 N N 0.248 119.018 118.700 0.116 0.000 2.317 144 N HA 0.182 4.922 4.740 0.000 0.000 0.199 144 N C 0.917 176.512 175.510 0.142 0.000 1.145 144 N CA 0.403 53.557 53.050 0.173 0.000 0.882 144 N CB 0.603 39.212 38.487 0.204 0.000 1.113 144 N HN 0.381 nan 8.380 nan 0.000 0.486 145 A N 0.739 123.621 122.820 0.103 0.000 1.849 145 A HA 0.201 4.521 4.320 0.000 0.000 0.214 145 A C 1.043 178.668 177.584 0.068 0.000 1.269 145 A CA 0.386 52.470 52.037 0.078 0.000 0.605 145 A CB -0.956 18.078 19.000 0.056 0.000 0.937 145 A HN 0.145 nan 8.150 nan 0.000 0.461 146 S N 1.673 117.412 115.700 0.065 0.000 2.558 146 S HA 0.033 4.503 4.470 0.000 0.000 0.297 146 S C -0.431 174.206 174.600 0.062 0.000 1.283 146 S CA 0.113 58.335 58.200 0.038 0.000 1.044 146 S CB -0.062 63.162 63.200 0.039 0.000 0.789 146 S HN 0.478 nan 8.310 nan 0.000 0.500 147 D N 1.543 121.953 120.400 0.016 0.000 2.304 147 D HA 0.136 4.776 4.640 0.000 0.000 0.250 147 D C 1.462 177.818 176.300 0.092 0.000 1.107 147 D CA -0.347 53.673 54.000 0.034 0.000 0.885 147 D CB 1.234 42.034 40.800 -0.000 0.000 1.192 147 D HN 0.202 nan 8.370 nan 0.000 0.436 148 V N 2.496 122.476 119.914 0.109 0.000 2.278 148 V HA -0.301 3.819 4.120 0.000 0.000 0.251 148 V C 2.381 178.597 176.094 0.203 0.000 1.062 148 V CA 2.588 64.991 62.300 0.172 0.000 1.038 148 V CB -0.908 30.958 31.823 0.071 0.000 0.646 148 V HN 0.759 nan 8.190 nan 0.000 0.447 149 T N -1.649 112.955 114.554 0.083 0.000 3.227 149 T HA -0.038 4.312 4.350 0.000 0.000 0.257 149 T C 1.576 176.285 174.700 0.015 0.000 1.162 149 T CA 0.893 63.015 62.100 0.036 0.000 1.051 149 T CB -0.343 68.508 68.868 -0.029 0.000 0.953 149 T HN 0.641 nan 8.240 nan 0.000 0.535 150 S N -0.269 115.419 115.700 -0.019 0.000 2.527 150 S HA 0.252 4.722 4.470 0.000 0.000 0.222 150 S C 0.124 174.637 174.600 -0.144 0.000 0.985 150 S CA -0.690 57.422 58.200 -0.147 0.000 0.921 150 S CB -0.603 62.431 63.200 -0.276 0.000 0.772 150 S HN 0.430 nan 8.310 nan 0.000 0.529 151 F N 2.698 122.697 119.950 0.081 0.000 2.385 151 F HA 0.617 5.144 4.527 0.000 0.000 0.336 151 F C -0.011 175.874 175.800 0.141 0.000 1.100 151 F CA -1.142 56.900 58.000 0.069 0.000 1.116 151 F CB 0.935 39.928 39.000 -0.012 0.000 1.166 151 F HN 0.285 nan 8.300 nan 0.000 0.511 152 Y N 1.301 121.652 120.300 0.086 0.000 2.638 152 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 152 Y C -3.411 172.484 175.900 -0.009 0.000 1.155 152 Y CA -3.717 54.385 58.100 0.004 0.000 1.046 152 Y CB 0.694 39.117 38.460 -0.061 0.000 1.303 152 Y HN 0.250 nan 8.280 nan 0.000 0.460 153 P HA 0.203 nan 4.420 nan 0.000 0.284 153 P C -0.287 176.926 177.300 -0.145 0.000 1.253 153 P CA -0.118 62.924 63.100 -0.097 0.000 0.800 153 P CB 1.931 33.680 31.700 0.082 0.000 0.961 154 S N 2.415 117.982 115.700 -0.222 0.000 2.640 154 S HA 0.541 5.011 4.470 0.000 0.000 0.262 154 S C 0.539 175.046 174.600 -0.155 0.000 1.232 154 S CA -0.635 57.471 58.200 -0.157 0.000 0.988 154 S CB -0.064 63.041 63.200 -0.158 0.000 1.034 154 S HN 0.655 nan 8.310 nan 0.000 0.569 155 A N 0.066 122.818 122.820 -0.112 0.000 2.406 155 A HA 0.512 4.832 4.320 0.000 0.000 0.243 155 A C -0.094 177.424 177.584 -0.110 0.000 1.082 155 A CA -0.539 51.404 52.037 -0.158 0.000 0.786 155 A CB -0.690 18.282 19.000 -0.045 0.000 1.029 155 A HN 0.601 nan 8.150 nan 0.000 0.495 156 F N 0.700 120.681 119.950 0.052 0.000 2.602 156 F HA 0.140 4.667 4.527 0.000 0.000 0.367 156 F C 1.249 177.091 175.800 0.069 0.000 1.126 156 F CA 0.835 58.872 58.000 0.061 0.000 1.321 156 F CB 0.376 39.419 39.000 0.072 0.000 1.094 156 F HN 0.444 nan 8.300 nan 0.000 0.594 157 Q N 1.260 121.239 119.800 0.299 0.000 2.266 157 Q HA 0.279 4.619 4.340 0.000 0.000 0.261 157 Q C -0.731 175.424 176.000 0.258 0.000 0.985 157 Q CA -1.064 54.868 55.803 0.215 0.000 0.873 157 Q CB 1.955 30.796 28.738 0.171 0.000 1.306 157 Q HN 0.469 nan 8.270 nan 0.000 0.447 158 E N 1.828 122.157 120.200 0.216 0.000 2.229 158 E HA 0.242 4.592 4.350 0.000 0.000 0.283 158 E C -1.148 175.626 176.600 0.289 0.000 1.030 158 E CA 0.154 56.684 56.400 0.217 0.000 0.836 158 E CB 0.307 30.083 29.700 0.127 0.000 1.068 158 E HN 0.625 nan 8.360 nan 0.000 0.401 159 H N 1.379 120.511 119.070 0.103 0.000 2.990 159 H HA 0.370 4.926 4.556 0.000 0.000 0.336 159 H C -0.901 174.514 175.328 0.146 0.000 1.306 159 H CA -1.223 54.909 56.048 0.141 0.000 1.118 159 H CB 0.367 30.245 29.762 0.194 0.000 1.856 159 H HN 0.436 nan 8.280 nan 0.000 0.538 160 L N 2.179 123.446 121.223 0.074 0.000 2.700 160 L HA -0.015 4.325 4.340 0.000 0.000 0.272 160 L C 0.062 176.879 176.870 -0.090 0.000 1.176 160 L CA 0.124 54.981 54.840 0.028 0.000 0.961 160 L CB -0.110 42.070 42.059 0.200 0.000 1.249 160 L HN 0.649 nan 8.230 nan 0.000 0.487 161 N N 5.413 124.001 118.700 -0.187 0.000 2.406 161 N HA -0.071 4.669 4.740 0.000 0.000 0.269 161 N C 0.492 175.920 175.510 -0.138 0.000 1.210 161 N CA -0.147 52.742 53.050 -0.270 0.000 0.966 161 N CB 0.350 38.682 38.487 -0.258 0.000 1.293 161 N HN 0.563 nan 8.380 nan 0.000 0.491 162 F N 2.658 122.524 119.950 -0.140 0.000 2.811 162 F HA 0.411 4.938 4.527 0.000 0.000 0.301 162 F C 0.172 175.913 175.800 -0.099 0.000 1.151 162 F CA -0.542 57.432 58.000 -0.044 0.000 1.412 162 F CB -0.174 38.851 39.000 0.043 0.000 1.113 162 F HN 0.140 nan 8.300 nan 0.000 0.579 163 I N 3.074 123.234 120.570 -0.683 0.000 2.330 163 I HA 0.328 4.498 4.170 0.000 0.000 0.289 163 I C -2.303 173.648 176.117 -0.278 0.000 1.001 163 I CA -2.213 58.758 61.300 -0.548 0.000 1.193 163 I CB 1.012 38.563 38.000 -0.748 0.000 1.345 163 I HN -0.193 nan 8.210 nan 0.000 0.461 164 P HA 0.091 nan 4.420 nan 0.000 0.264 164 P C -0.504 176.732 177.300 -0.107 0.000 1.193 164 P CA 0.017 62.986 63.100 -0.218 0.000 0.763 164 P CB 0.734 32.180 31.700 -0.424 0.000 0.810 165 A N 5.243 127.983 122.820 -0.133 0.000 2.269 165 A HA 0.698 5.019 4.320 0.000 0.000 0.319 165 A C -2.276 175.248 177.584 -0.100 0.000 1.110 165 A CA -1.650 50.316 52.037 -0.118 0.000 0.847 165 A CB -0.606 18.314 19.000 -0.133 0.000 1.161 165 A HN 0.376 nan 8.150 nan 0.000 0.497 166 P HA 0.190 nan 4.420 nan 0.000 0.270 166 P C 0.568 177.831 177.300 -0.062 0.000 1.223 166 P CA 0.323 63.419 63.100 -0.007 0.000 0.785 166 P CB 0.512 32.253 31.700 0.067 0.000 0.923 167 T N -4.103 110.449 114.554 -0.003 0.000 3.040 167 T HA 0.235 4.585 4.350 0.000 0.000 0.266 167 T C 0.425 175.236 174.700 0.185 0.000 1.005 167 T CA 0.036 62.107 62.100 -0.048 0.000 0.906 167 T CB -0.532 68.308 68.868 -0.046 0.000 1.082 167 T HN 0.564 nan 8.240 nan 0.000 0.531 168 T N -3.090 111.635 114.554 0.284 0.000 2.838 168 T HA 0.658 5.008 4.350 0.000 0.000 0.292 168 T C 1.365 176.194 174.700 0.215 0.000 1.113 168 T CA -0.126 62.134 62.100 0.265 0.000 1.008 168 T CB 1.265 70.210 68.868 0.129 0.000 1.259 168 T HN -0.042 nan 8.240 nan 0.000 0.520 169 G N 0.119 108.947 108.800 0.047 0.000 2.484 169 G HA2 0.002 3.962 3.960 0.000 0.000 0.218 169 G HA3 0.002 3.962 3.960 0.000 0.000 0.218 169 G C 1.368 176.258 174.900 -0.016 0.000 1.130 169 G CA 0.955 46.020 45.100 -0.058 0.000 0.784 169 G HN 1.069 nan 8.290 nan 0.000 0.543 170 S N -0.503 115.208 115.700 0.017 0.000 2.505 170 S HA 0.351 4.821 4.470 0.000 0.000 0.216 170 S C 1.466 176.083 174.600 0.030 0.000 1.018 170 S CA 0.350 58.559 58.200 0.015 0.000 0.911 170 S CB 0.185 63.394 63.200 0.015 0.000 0.818 170 S HN 0.433 nan 8.310 nan 0.000 0.497 171 G N 1.593 110.423 108.800 0.050 0.000 2.178 171 G HA2 0.244 4.204 3.960 0.000 0.000 0.244 171 G HA3 0.244 4.204 3.960 0.000 0.000 0.244 171 G C -0.124 174.792 174.900 0.027 0.000 1.213 171 G CA -0.031 45.095 45.100 0.044 0.000 0.912 171 G HN 0.559 nan 8.290 nan 0.000 0.474 172 c N 4.732 123.333 118.600 0.002 0.000 2.239 172 c HA 0.701 5.271 4.570 0.000 0.000 0.323 172 c C 0.810 174.860 174.090 -0.066 0.000 1.205 172 c CA -0.487 55.844 56.329 0.003 0.000 1.584 172 c CB -0.842 41.674 42.510 0.011 0.000 2.201 172 c HN 0.884 nan 8.230 nan 0.000 0.475 173 T N 4.618 119.116 114.554 -0.093 0.000 2.753 173 T HA 0.674 5.024 4.350 0.000 0.000 0.297 173 T C -0.307 174.218 174.700 -0.291 0.000 0.981 173 T CA -0.503 61.434 62.100 -0.271 0.000 0.956 173 T CB 0.648 69.261 68.868 -0.424 0.000 0.936 173 T HN 0.871 nan 8.240 nan 0.000 0.463 174 R N 2.100 122.421 120.500 -0.298 0.000 2.810 174 R HA 0.538 4.878 4.340 0.000 0.000 0.266 174 R C -0.752 175.395 176.300 -0.254 0.000 1.061 174 R CA -1.276 54.619 56.100 -0.341 0.000 0.943 174 R CB 1.139 31.195 30.300 -0.408 0.000 1.237 174 R HN 0.536 nan 8.270 nan 0.000 0.459 175 I N -0.017 120.359 120.570 -0.324 0.000 6.963 175 I HA -0.133 4.037 4.170 0.000 0.000 0.126 175 I C -2.395 173.691 176.117 -0.052 0.000 1.830 175 I CA -0.218 60.965 61.300 -0.196 0.000 2.046 175 I CB -2.242 35.673 38.000 -0.141 0.000 3.568 175 I HN 0.495 nan 8.210 nan 0.000 0.172 176 P HA 0.374 nan 4.420 nan 0.000 0.279 176 P C -0.158 177.170 177.300 0.046 0.000 1.239 176 P CA -0.077 63.069 63.100 0.077 0.000 0.789 176 P CB 2.237 34.099 31.700 0.269 0.000 0.933 177 S N 2.442 118.132 115.700 -0.016 0.000 2.547 177 S HA 0.735 5.205 4.470 0.000 0.000 0.281 177 S C -1.774 172.981 174.600 0.258 0.000 1.118 177 S CA -0.533 57.725 58.200 0.097 0.000 0.947 177 S CB 0.334 63.563 63.200 0.048 0.000 1.053 177 S HN 0.376 nan 8.310 nan 0.000 0.482 178 F N 3.252 123.331 119.950 0.215 0.000 2.596 178 F HA 0.683 5.211 4.527 0.000 0.000 0.311 178 F C -1.418 174.538 175.800 0.261 0.000 1.116 178 F CA -0.492 57.687 58.000 0.298 0.000 0.957 178 F CB 1.899 41.119 39.000 0.367 0.000 1.250 178 F HN 0.623 nan 8.300 nan 0.000 0.444 179 D N 5.404 125.547 120.400 -0.429 0.000 2.859 179 D HA 0.509 5.149 4.640 0.000 0.000 0.223 179 D C -1.720 174.327 176.300 -0.422 0.000 1.218 179 D CA -0.385 53.511 54.000 -0.172 0.000 0.850 179 D CB 2.083 42.903 40.800 0.033 0.000 1.656 179 D HN 0.763 nan 8.370 nan 0.000 0.484 180 M N 2.971 122.516 119.600 -0.092 0.000 2.267 180 M HA 0.476 4.956 4.480 0.000 0.000 0.289 180 M C -1.216 175.129 176.300 0.075 0.000 1.043 180 M CA -0.330 54.959 55.300 -0.019 0.000 0.928 180 M CB 1.573 34.271 32.600 0.162 0.000 1.613 180 M HN 0.502 nan 8.290 nan 0.000 0.450 181 S N 3.396 119.088 115.700 -0.013 0.000 2.738 181 S HA 0.717 5.187 4.470 0.000 0.000 0.284 181 S C 0.979 175.674 174.600 0.157 0.000 1.146 181 S CA -0.191 58.037 58.200 0.047 0.000 0.997 181 S CB 1.351 64.509 63.200 -0.069 0.000 1.081 181 S HN 0.881 nan 8.310 nan 0.000 0.553 182 A N 0.115 123.029 122.820 0.156 0.000 2.225 182 A HA 0.101 4.421 4.320 0.000 0.000 0.215 182 A C 1.888 179.581 177.584 0.181 0.000 1.164 182 A CA 1.603 53.759 52.037 0.200 0.000 0.710 182 A CB -1.382 17.709 19.000 0.150 0.000 0.780 182 A HN 1.089 nan 8.150 nan 0.000 0.473 183 T N -4.124 110.437 114.554 0.010 0.000 3.028 183 T HA 0.258 4.608 4.350 0.000 0.000 0.250 183 T C 0.490 174.803 174.700 -0.645 0.000 0.979 183 T CA 0.587 62.546 62.100 -0.236 0.000 1.004 183 T CB 0.005 68.867 68.868 -0.009 0.000 1.120 183 T HN 0.728 nan 8.240 nan 0.000 0.482 184 H N -0.239 118.580 119.070 -0.419 0.000 3.014 184 H HA 0.521 5.077 4.556 0.000 0.000 0.337 184 H C -1.780 173.564 175.328 0.026 0.000 1.320 184 H CA -1.498 54.364 56.048 -0.311 0.000 1.128 184 H CB 0.628 30.266 29.762 -0.207 0.000 1.862 184 H HN 0.347 nan 8.280 nan 0.000 0.536 185 Y N -0.406 119.922 120.300 0.047 0.000 2.528 185 Y HA 0.735 5.285 4.550 0.000 0.000 0.335 185 Y C -1.049 174.778 175.900 -0.123 0.000 1.093 185 Y CA -1.302 56.710 58.100 -0.146 0.000 1.134 185 Y CB 1.249 39.668 38.460 -0.069 0.000 1.253 185 Y HN 0.732 nan 8.280 nan 0.000 0.478 186 c N 2.512 121.073 118.600 -0.064 0.000 2.626 186 c HA 0.679 5.249 4.570 0.000 0.000 0.310 186 c C -1.375 172.779 174.090 0.107 0.000 1.191 186 c CA -0.868 55.478 56.329 0.029 0.000 1.517 186 c CB 0.695 43.197 42.510 -0.014 0.000 2.102 186 c HN 0.890 nan 8.230 nan 0.000 0.479 187 Y N 0.777 121.170 120.300 0.155 0.000 2.544 187 Y HA 0.738 5.288 4.550 0.000 0.000 0.342 187 Y C -0.394 175.593 175.900 0.146 0.000 1.062 187 Y CA -0.079 58.192 58.100 0.284 0.000 1.023 187 Y CB 2.042 40.865 38.460 0.606 0.000 1.308 187 Y HN 0.719 nan 8.280 nan 0.000 0.457 188 T N 5.088 119.080 114.554 -0.938 0.000 2.885 188 T HA 0.518 4.868 4.350 0.000 0.000 0.322 188 T C -2.103 172.195 174.700 -0.670 0.000 1.387 188 T CA -0.496 61.200 62.100 -0.673 0.000 1.041 188 T CB 0.879 69.564 68.868 -0.305 0.000 1.287 188 T HN 0.972 nan 8.240 nan 0.000 0.491 189 H N 1.858 120.757 119.070 -0.285 0.000 3.037 189 H HA 0.504 5.060 4.556 0.000 0.000 0.355 189 H C -1.286 173.982 175.328 -0.099 0.000 1.263 189 H CA -1.004 54.948 56.048 -0.159 0.000 1.129 189 H CB 1.370 31.115 29.762 -0.028 0.000 1.861 189 H HN 0.550 nan 8.280 nan 0.000 0.546 190 N N 1.175 119.943 118.700 0.113 0.000 2.508 190 N HA 0.310 5.050 4.740 0.000 0.000 0.285 190 N C -1.210 174.272 175.510 -0.047 0.000 1.144 190 N CA -0.339 52.699 53.050 -0.020 0.000 0.978 190 N CB 1.858 40.284 38.487 -0.102 0.000 1.180 190 N HN 0.360 nan 8.380 nan 0.000 0.484 191 V N 4.118 123.891 119.914 -0.235 0.000 2.525 191 V HA 0.479 4.599 4.120 0.000 0.000 0.299 191 V C -0.259 175.612 176.094 -0.371 0.000 1.034 191 V CA -0.652 61.440 62.300 -0.346 0.000 0.863 191 V CB 1.518 32.975 31.823 -0.609 0.000 0.999 191 V HN 0.534 nan 8.190 nan 0.000 0.423 192 I N 4.862 125.316 120.570 -0.192 0.000 2.406 192 I HA 0.358 4.528 4.170 0.000 0.000 0.290 192 I C 0.985 177.079 176.117 -0.038 0.000 0.999 192 I CA -0.525 60.705 61.300 -0.117 0.000 1.124 192 I CB 2.145 40.094 38.000 -0.084 0.000 1.289 192 I HN 0.527 nan 8.210 nan 0.000 0.441 193 L N 3.481 124.712 121.223 0.013 0.000 1.994 193 L HA -0.164 4.176 4.340 0.000 0.000 0.208 193 L C 2.458 179.354 176.870 0.043 0.000 1.071 193 L CA 1.751 56.624 54.840 0.054 0.000 0.745 193 L CB -0.596 41.517 42.059 0.090 0.000 0.892 193 L HN 0.825 nan 8.230 nan 0.000 0.431 194 S N -1.119 114.604 115.700 0.038 0.000 2.461 194 S HA 0.263 4.733 4.470 0.000 0.000 0.228 194 S C 0.866 175.481 174.600 0.026 0.000 1.005 194 S CA 0.288 58.508 58.200 0.034 0.000 0.942 194 S CB 0.178 63.401 63.200 0.038 0.000 0.776 194 S HN 0.551 nan 8.310 nan 0.000 0.514 195 G N -1.105 107.708 108.800 0.022 0.000 2.352 195 G HA2 0.184 4.145 3.960 0.000 0.000 0.302 195 G HA3 0.184 4.145 3.960 0.000 0.000 0.302 195 G C 0.050 174.965 174.900 0.024 0.000 1.370 195 G CA -0.369 44.745 45.100 0.023 0.000 0.918 195 G HN 0.172 nan 8.290 nan 0.000 0.610 196 c N -0.206 118.419 118.600 0.042 0.000 2.437 196 c HA 0.044 4.615 4.570 0.000 0.000 0.283 196 c C 2.655 176.773 174.090 0.047 0.000 1.424 196 c CA 0.817 57.174 56.329 0.047 0.000 1.782 196 c CB -1.105 41.471 42.510 0.110 0.000 1.833 196 c HN 0.679 nan 8.230 nan 0.000 0.532 197 R N 0.812 121.343 120.500 0.052 0.000 2.246 197 R HA 0.093 4.433 4.340 0.000 0.000 0.199 197 R C 0.576 176.924 176.300 0.080 0.000 0.984 197 R CA 0.256 56.395 56.100 0.066 0.000 1.015 197 R CB -0.490 29.843 30.300 0.055 0.000 0.930 197 R HN 0.416 nan 8.270 nan 0.000 0.475 198 D N 0.199 120.636 120.400 0.062 0.000 2.389 198 D HA -0.064 4.576 4.640 0.000 0.000 0.247 198 D C 0.115 176.468 176.300 0.089 0.000 1.128 198 D CA 0.454 54.499 54.000 0.075 0.000 0.884 198 D CB 0.597 41.427 40.800 0.050 0.000 1.194 198 D HN 0.182 nan 8.370 nan 0.000 0.441 199 H N 1.769 120.862 119.070 0.040 0.000 3.058 199 H HA 0.042 4.598 4.556 0.000 0.000 0.266 199 H C 1.541 176.905 175.328 0.060 0.000 1.135 199 H CA 0.563 56.636 56.048 0.043 0.000 1.174 199 H CB 0.725 30.515 29.762 0.047 0.000 1.581 199 H HN 0.445 nan 8.280 nan 0.000 0.553 200 S N -0.365 115.431 115.700 0.160 0.000 2.343 200 S HA -0.122 4.348 4.470 0.000 0.000 0.219 200 S C 0.878 175.585 174.600 0.178 0.000 1.033 200 S CA 1.043 59.337 58.200 0.156 0.000 1.014 200 S CB -0.025 63.251 63.200 0.126 0.000 0.915 200 S HN 0.551 nan 8.310 nan 0.000 0.435 201 H N -0.053 119.026 119.070 0.016 0.000 3.008 201 H HA 0.660 5.216 4.556 0.000 0.000 0.354 201 H C -0.903 174.421 175.328 -0.006 0.000 1.252 201 H CA -0.167 55.886 56.048 0.008 0.000 1.117 201 H CB 1.898 31.680 29.762 0.033 0.000 1.857 201 H HN 0.499 nan 8.280 nan 0.000 0.547 202 S N 1.030 116.263 115.700 -0.778 0.000 2.636 202 S HA 0.507 4.978 4.470 0.000 0.000 0.266 202 S C -1.617 172.659 174.600 -0.540 0.000 1.147 202 S CA -0.810 57.079 58.200 -0.520 0.000 0.815 202 S CB 1.733 64.744 63.200 -0.315 0.000 1.119 202 S HN 1.105 nan 8.310 nan 0.000 0.470 203 H N -1.053 117.839 119.070 -0.295 0.000 2.949 203 H HA 0.827 5.383 4.556 0.000 0.000 0.356 203 H C -1.263 174.004 175.328 -0.101 0.000 1.212 203 H CA -1.017 54.918 56.048 -0.188 0.000 1.136 203 H CB 0.979 30.672 29.762 -0.113 0.000 1.869 203 H HN 0.545 nan 8.280 nan 0.000 0.556 204 Q N 0.874 120.683 119.800 0.016 0.000 2.309 204 Q HA 0.193 4.533 4.340 0.000 0.000 0.264 204 Q C -1.455 174.547 176.000 0.004 0.000 1.008 204 Q CA -0.875 54.897 55.803 -0.051 0.000 0.853 204 Q CB 2.809 31.464 28.738 -0.138 0.000 1.314 204 Q HN 0.762 nan 8.270 nan 0.000 0.448 205 Y N 2.323 122.514 120.300 -0.182 0.000 2.320 205 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 205 Y C -1.338 174.428 175.900 -0.224 0.000 1.055 205 Y CA -0.489 57.482 58.100 -0.214 0.000 1.143 205 Y CB 0.685 38.889 38.460 -0.427 0.000 1.193 205 Y HN 0.561 nan 8.280 nan 0.000 0.477 206 L N 5.714 126.366 121.223 -0.952 0.000 2.386 206 L HA 0.875 5.215 4.340 0.000 0.000 0.271 206 L C -1.144 175.282 176.870 -0.740 0.000 0.993 206 L CA -1.010 53.428 54.840 -0.669 0.000 0.819 206 L CB 1.906 43.724 42.059 -0.402 0.000 1.294 206 L HN 0.842 nan 8.230 nan 0.000 0.414 207 A N 4.366 126.997 122.820 -0.315 0.000 2.455 207 A HA 0.757 5.077 4.320 0.000 0.000 0.300 207 A C -1.849 175.760 177.584 0.042 0.000 1.040 207 A CA -0.430 51.574 52.037 -0.055 0.000 0.697 207 A CB 1.920 21.095 19.000 0.291 0.000 1.265 207 A HN 0.664 nan 8.150 nan 0.000 0.407 208 L N 2.416 123.615 121.223 -0.041 0.000 2.381 208 L HA 0.857 5.197 4.340 0.000 0.000 0.274 208 L C 0.049 176.731 176.870 -0.315 0.000 0.988 208 L CA 0.022 54.776 54.840 -0.144 0.000 0.824 208 L CB 1.830 43.840 42.059 -0.082 0.000 1.263 208 L HN 1.052 nan 8.230 nan 0.000 0.410 209 G N 3.199 111.485 108.800 -0.858 0.000 2.782 209 G HA2 0.658 4.618 3.960 0.000 0.000 0.304 209 G HA3 0.658 4.618 3.960 0.000 0.000 0.304 209 G C -1.567 172.832 174.900 -0.835 0.000 1.315 209 G CA -0.015 44.576 45.100 -0.848 0.000 0.791 209 G HN 0.813 nan 8.290 nan 0.000 0.519 210 V N -2.301 117.449 119.914 -0.273 0.000 3.078 210 V HA 0.784 4.904 4.120 0.000 0.000 0.311 210 V C -0.484 175.667 176.094 0.094 0.000 1.138 210 V CA -1.134 61.176 62.300 0.017 0.000 1.007 210 V CB 1.597 33.351 31.823 -0.115 0.000 1.045 210 V HN 0.775 nan 8.190 nan 0.000 0.432 211 L N 3.047 124.239 121.223 -0.052 0.000 2.371 211 L HA 0.672 5.012 4.340 0.000 0.000 0.272 211 L C 0.420 176.856 176.870 -0.723 0.000 1.124 211 L CA -0.240 54.058 54.840 -0.903 0.000 0.816 211 L CB 0.981 41.814 42.059 -2.043 0.000 1.129 211 L HN 0.800 nan 8.230 nan 0.000 0.448 212 R N 1.059 121.108 120.500 -0.752 0.000 2.817 212 R HA 0.661 5.001 4.340 0.000 0.000 0.268 212 R C -1.192 174.892 176.300 -0.360 0.000 1.027 212 R CA -0.881 54.923 56.100 -0.494 0.000 0.928 212 R CB 1.994 31.714 30.300 -0.967 0.000 1.228 212 R HN 0.586 nan 8.270 nan 0.000 0.469 213 T N -1.950 112.559 114.554 -0.075 0.000 2.893 213 T HA 0.383 4.733 4.350 0.000 0.000 0.291 213 T C 0.403 175.296 174.700 0.321 0.000 1.028 213 T CA -0.814 61.349 62.100 0.105 0.000 0.995 213 T CB 1.777 70.624 68.868 -0.035 0.000 1.051 213 T HN 0.661 nan 8.240 nan 0.000 0.470 214 T N -0.186 114.598 114.554 0.383 0.000 2.732 214 T HA 0.525 4.875 4.350 0.000 0.000 0.287 214 T C 1.864 176.651 174.700 0.144 0.000 0.993 214 T CA -0.295 61.973 62.100 0.280 0.000 0.966 214 T CB 0.159 69.122 68.868 0.159 0.000 1.047 214 T HN 0.928 nan 8.240 nan 0.000 0.527 215 A N 0.498 123.375 122.820 0.095 0.000 2.019 215 A HA 0.015 4.335 4.320 0.000 0.000 0.219 215 A C 2.349 179.960 177.584 0.046 0.000 1.164 215 A CA 1.693 53.766 52.037 0.059 0.000 0.644 215 A CB -1.516 17.510 19.000 0.043 0.000 0.805 215 A HN 1.058 nan 8.150 nan 0.000 0.449 216 T N -4.341 110.245 114.554 0.052 0.000 3.129 216 T HA 0.402 4.752 4.350 0.000 0.000 0.251 216 T C 1.302 176.030 174.700 0.046 0.000 1.117 216 T CA 0.978 63.104 62.100 0.044 0.000 1.034 216 T CB -0.012 68.882 68.868 0.043 0.000 0.968 216 T HN 1.626 nan 8.240 nan 0.000 0.526 217 G N 1.640 110.469 108.800 0.049 0.000 2.141 217 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 217 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 217 G C 0.093 175.023 174.900 0.049 0.000 0.982 217 G CA -0.366 44.752 45.100 0.031 0.000 0.662 217 G HN 0.637 nan 8.290 nan 0.000 0.527 218 R N 0.294 120.849 120.500 0.092 0.000 2.390 218 R HA 0.549 4.889 4.340 0.000 0.000 0.291 218 R C 1.193 177.594 176.300 0.168 0.000 1.070 218 R CA -0.160 56.006 56.100 0.109 0.000 1.014 218 R CB 0.798 31.177 30.300 0.131 0.000 1.007 218 R HN 0.615 nan 8.270 nan 0.000 0.466 219 I N 0.417 121.030 120.570 0.072 0.000 2.612 219 I HA 0.534 4.704 4.170 0.000 0.000 0.295 219 I C -0.579 175.683 176.117 0.243 0.000 1.011 219 I CA -0.492 60.860 61.300 0.087 0.000 1.326 219 I CB 0.704 38.649 38.000 -0.092 0.000 1.427 219 I HN 0.490 nan 8.210 nan 0.000 0.537 220 F N 2.462 122.382 119.950 -0.050 0.000 2.604 220 F HA 0.576 5.103 4.527 0.000 0.000 0.316 220 F C -1.817 173.911 175.800 -0.119 0.000 1.136 220 F CA -1.336 56.683 58.000 0.033 0.000 0.989 220 F CB 0.380 39.437 39.000 0.096 0.000 1.258 220 F HN 0.296 nan 8.300 nan 0.000 0.451 221 F N 2.129 122.110 119.950 0.051 0.000 2.466 221 F HA 0.365 4.892 4.527 0.000 0.000 0.363 221 F C 0.955 176.850 175.800 0.159 0.000 1.109 221 F CA -0.063 57.827 58.000 -0.182 0.000 1.161 221 F CB 1.209 39.666 39.000 -0.906 0.000 1.117 221 F HN 0.663 nan 8.300 nan 0.000 0.539 222 S N 3.067 118.948 115.700 0.302 0.000 2.464 222 S HA 0.204 4.674 4.470 0.000 0.000 0.313 222 S C 0.170 174.934 174.600 0.274 0.000 1.078 222 S CA -0.792 57.605 58.200 0.328 0.000 1.096 222 S CB -0.281 63.040 63.200 0.201 0.000 1.032 222 S HN 0.718 nan 8.310 nan 0.000 0.498 223 T N 3.557 118.306 114.554 0.325 0.000 2.907 223 T HA 0.380 4.730 4.350 0.000 0.000 0.298 223 T C 1.178 175.942 174.700 0.107 0.000 1.017 223 T CA -0.580 61.638 62.100 0.197 0.000 1.118 223 T CB 0.651 69.706 68.868 0.311 0.000 0.948 223 T HN 0.550 nan 8.240 nan 0.000 0.531 224 L N 1.198 122.432 121.223 0.018 0.000 2.425 224 L HA 0.374 4.715 4.340 0.000 0.000 0.215 224 L C 1.156 178.040 176.870 0.023 0.000 1.065 224 L CA 0.013 54.862 54.840 0.015 0.000 0.842 224 L CB 0.048 42.091 42.059 -0.027 0.000 1.033 224 L HN 0.430 nan 8.230 nan 0.000 0.474 225 R N 0.503 121.008 120.500 0.009 0.000 2.451 225 R HA 0.428 4.768 4.340 0.000 0.000 0.307 225 R C -1.008 175.295 176.300 0.005 0.000 0.965 225 R CA -0.098 56.003 56.100 0.001 0.000 0.865 225 R CB 1.730 32.012 30.300 -0.029 0.000 1.174 225 R HN -0.174 nan 8.270 nan 0.000 0.455 226 S N 4.778 120.500 115.700 0.037 0.000 2.707 226 S HA 0.693 5.163 4.470 0.000 0.000 0.312 226 S C -0.215 174.411 174.600 0.043 0.000 1.116 226 S CA -0.705 57.540 58.200 0.076 0.000 1.078 226 S CB 0.138 63.487 63.200 0.247 0.000 0.997 226 S HN 0.573 nan 8.310 nan 0.000 0.477 227 I N 1.006 121.518 120.570 -0.098 0.000 3.074 227 I HA 0.735 4.905 4.170 0.000 0.000 0.310 227 I C -0.796 175.295 176.117 -0.042 0.000 1.153 227 I CA -0.830 60.438 61.300 -0.053 0.000 0.993 227 I CB 2.257 40.195 38.000 -0.103 0.000 1.237 227 I HN 0.357 nan 8.210 nan 0.000 0.443 228 S N 3.627 119.335 115.700 0.014 0.000 2.433 228 S HA 0.534 5.004 4.470 0.000 0.000 0.310 228 S C -0.633 173.930 174.600 -0.063 0.000 1.097 228 S CA -0.439 57.787 58.200 0.044 0.000 1.103 228 S CB 1.251 64.456 63.200 0.009 0.000 0.992 228 S HN 0.523 nan 8.310 nan 0.000 0.469 229 L N 4.281 125.454 121.223 -0.085 0.000 2.288 229 L HA 0.552 4.892 4.340 0.000 0.000 0.283 229 L C -0.895 175.945 176.870 -0.051 0.000 1.072 229 L CA -0.028 54.716 54.840 -0.160 0.000 0.862 229 L CB 0.211 42.054 42.059 -0.359 0.000 1.245 229 L HN 0.551 nan 8.230 nan 0.000 0.432 230 D N 2.216 122.592 120.400 -0.040 0.000 2.358 230 D HA 0.351 4.991 4.640 0.000 0.000 0.253 230 D C -0.596 175.742 176.300 0.063 0.000 1.288 230 D CA -0.381 53.636 54.000 0.027 0.000 0.950 230 D CB 1.031 41.779 40.800 -0.087 0.000 1.197 230 D HN 0.632 nan 8.370 nan 0.000 0.550 231 D N 0.057 120.522 120.400 0.109 0.000 2.482 231 D HA 0.257 4.897 4.640 0.000 0.000 0.223 231 D C 1.091 177.452 176.300 0.103 0.000 1.262 231 D CA -0.060 53.988 54.000 0.079 0.000 1.125 231 D CB -0.334 40.502 40.800 0.060 0.000 1.196 231 D HN 0.156 nan 8.370 nan 0.000 0.594 232 T N -4.031 110.541 114.554 0.030 0.000 3.085 232 T HA 0.213 4.563 4.350 0.000 0.000 0.264 232 T C 0.221 174.929 174.700 0.013 0.000 1.019 232 T CA -0.404 61.620 62.100 -0.128 0.000 0.910 232 T CB -0.286 68.497 68.868 -0.142 0.000 1.059 232 T HN 0.235 nan 8.240 nan 0.000 0.542 233 Q N 2.015 121.902 119.800 0.146 0.000 2.267 233 Q HA 0.367 4.707 4.340 0.000 0.000 0.255 233 Q C -0.630 175.489 176.000 0.198 0.000 0.923 233 Q CA -0.563 55.321 55.803 0.134 0.000 0.925 233 Q CB 0.815 29.602 28.738 0.082 0.000 1.195 233 Q HN 0.101 nan 8.270 nan 0.000 0.417 234 N N 2.772 121.567 118.700 0.158 0.000 2.719 234 N HA 0.047 4.787 4.740 0.000 0.000 0.243 234 N C -1.055 174.465 175.510 0.017 0.000 1.104 234 N CA -0.084 53.023 53.050 0.095 0.000 0.981 234 N CB 0.287 38.839 38.487 0.108 0.000 1.290 234 N HN 0.337 nan 8.380 nan 0.000 0.513 235 R N 2.197 122.689 120.500 -0.013 0.000 2.389 235 R HA 0.321 4.661 4.340 0.000 0.000 0.295 235 R C -0.090 176.185 176.300 -0.043 0.000 1.075 235 R CA -0.168 55.917 56.100 -0.024 0.000 1.005 235 R CB 0.757 31.036 30.300 -0.034 0.000 0.987 235 R HN 0.233 nan 8.270 nan 0.000 0.452 236 K N 0.300 120.697 120.400 -0.006 0.000 2.512 236 K HA 0.168 4.488 4.320 0.000 0.000 0.263 236 K C -0.155 176.483 176.600 0.063 0.000 0.966 236 K CA -0.871 55.421 56.287 0.007 0.000 0.851 236 K CB 1.998 34.513 32.500 0.026 0.000 1.395 236 K HN 0.545 nan 8.250 nan 0.000 0.440 237 S N 0.156 115.885 115.700 0.048 0.000 3.581 237 S HA -0.183 4.287 4.470 0.000 0.000 0.354 237 S C -0.027 174.618 174.600 0.075 0.000 1.059 237 S CA 0.369 58.627 58.200 0.097 0.000 1.060 237 S CB -1.549 61.758 63.200 0.179 0.000 0.908 237 S HN 0.541 nan 8.310 nan 0.000 0.475 238 C N 2.242 121.551 119.300 0.014 0.000 2.644 238 C HA 0.614 5.074 4.460 0.000 0.000 0.417 238 C C 1.074 176.063 174.990 -0.002 0.000 1.304 238 C CA -0.455 58.549 59.018 -0.024 0.000 2.035 238 C CB 0.798 28.507 27.740 -0.052 0.000 2.673 238 C HN 0.675 nan 8.230 nan 0.000 0.602 239 S N 0.920 116.607 115.700 -0.022 0.000 2.503 239 S HA 0.757 5.227 4.470 0.000 0.000 0.301 239 S C -0.259 174.434 174.600 0.155 0.000 1.087 239 S CA -0.577 57.683 58.200 0.100 0.000 1.042 239 S CB 1.555 64.883 63.200 0.212 0.000 1.043 239 S HN 0.781 nan 8.310 nan 0.000 0.489 240 V N 0.060 120.129 119.914 0.259 0.000 2.960 240 V HA 0.998 5.118 4.120 0.000 0.000 0.315 240 V C -0.285 176.014 176.094 0.342 0.000 1.087 240 V CA -0.670 61.800 62.300 0.284 0.000 0.982 240 V CB 1.791 33.684 31.823 0.116 0.000 1.039 240 V HN 0.738 nan 8.190 nan 0.000 0.437 241 S N 1.362 117.232 115.700 0.284 0.000 2.572 241 S HA 0.762 5.232 4.470 0.000 0.000 0.274 241 S C -0.406 174.243 174.600 0.081 0.000 1.150 241 S CA 0.030 58.316 58.200 0.143 0.000 0.944 241 S CB 1.476 64.683 63.200 0.011 0.000 1.071 241 S HN 2.010 nan 8.310 nan 0.000 0.479 242 A N 3.648 126.464 122.820 -0.007 0.000 2.395 242 A HA 0.607 4.927 4.320 0.000 0.000 0.286 242 A C 0.641 178.183 177.584 -0.069 0.000 1.193 242 A CA 0.055 52.017 52.037 -0.125 0.000 0.852 242 A CB -0.524 18.229 19.000 -0.412 0.000 1.118 242 A HN 1.024 nan 8.150 nan 0.000 0.524 243 T N 0.079 114.622 114.554 -0.019 0.000 2.940 243 T HA 0.631 4.981 4.350 0.000 0.000 0.288 243 T C -2.389 172.225 174.700 -0.143 0.000 1.045 243 T CA -1.893 60.058 62.100 -0.249 0.000 1.018 243 T CB 1.533 70.281 68.868 -0.200 0.000 1.151 243 T HN 0.140 nan 8.240 nan 0.000 0.529 244 P HA 0.140 nan 4.420 nan 0.000 0.228 244 P C 0.926 178.269 177.300 0.072 0.000 1.151 244 P CA 0.691 63.735 63.100 -0.095 0.000 0.770 244 P CB -0.030 31.532 31.700 -0.232 0.000 0.786 245 L N -3.280 117.877 121.223 -0.110 0.000 2.640 245 L HA 0.381 4.721 4.340 0.000 0.000 0.230 245 L C 1.314 177.742 176.870 -0.736 0.000 1.123 245 L CA 0.154 54.858 54.840 -0.226 0.000 0.900 245 L CB -0.124 41.842 42.059 -0.154 0.000 1.146 245 L HN 0.111 nan 8.230 nan 0.000 0.484 246 G N -0.861 107.481 108.800 -0.764 0.000 2.204 246 G HA2 -0.137 3.823 3.960 0.000 0.000 0.153 246 G HA3 -0.137 3.823 3.960 0.000 0.000 0.153 246 G C -1.240 173.563 174.900 -0.161 0.000 1.295 246 G CA -0.425 44.106 45.100 -0.948 0.000 1.257 246 G HN -0.082 nan 8.290 nan 0.000 0.495 247 c N 1.879 120.393 118.600 -0.143 0.000 2.294 247 c HA 0.652 5.222 4.570 0.000 0.000 0.319 247 c C -0.482 173.643 174.090 0.058 0.000 1.164 247 c CA -0.747 55.589 56.329 0.012 0.000 1.497 247 c CB -0.285 42.230 42.510 0.008 0.000 2.061 247 c HN 0.543 nan 8.230 nan 0.000 0.438 248 D N 2.844 123.330 120.400 0.144 0.000 2.304 248 D HA 0.491 5.131 4.640 0.000 0.000 0.250 248 D C -0.123 176.395 176.300 0.364 0.000 1.107 248 D CA 0.422 54.591 54.000 0.282 0.000 0.885 248 D CB 0.800 41.861 40.800 0.434 0.000 1.192 248 D HN 0.529 nan 8.370 nan 0.000 0.436 249 M N 2.835 122.618 119.600 0.305 0.000 2.457 249 M HA 0.489 4.969 4.480 0.000 0.000 0.300 249 M C -2.064 174.219 176.300 -0.027 0.000 1.141 249 M CA -1.064 54.325 55.300 0.148 0.000 0.901 249 M CB 1.700 34.373 32.600 0.123 0.000 1.687 249 M HN 0.274 nan 8.290 nan 0.000 0.449 250 L N 5.463 126.436 121.223 -0.417 0.000 2.356 250 L HA 0.776 5.116 4.340 0.000 0.000 0.277 250 L C -1.723 174.970 176.870 -0.295 0.000 0.996 250 L CA 0.049 54.575 54.840 -0.524 0.000 0.822 250 L CB 1.391 42.725 42.059 -1.209 0.000 1.256 250 L HN 0.956 nan 8.230 nan 0.000 0.413 251 C N 1.246 120.445 119.300 -0.169 0.000 3.080 251 C HA 0.824 5.284 4.460 0.000 0.000 0.307 251 C C 0.022 174.934 174.990 -0.129 0.000 1.311 251 C CA -0.910 58.044 59.018 -0.107 0.000 1.533 251 C CB 1.766 29.474 27.740 -0.054 0.000 1.970 251 C HN 0.811 nan 8.230 nan 0.000 0.467 252 S N 0.192 115.830 115.700 -0.103 0.000 2.608 252 S HA 0.555 5.025 4.470 0.000 0.000 0.291 252 S C -0.751 173.799 174.600 -0.084 0.000 1.146 252 S CA -0.626 57.465 58.200 -0.181 0.000 1.043 252 S CB 0.843 63.859 63.200 -0.307 0.000 1.037 252 S HN 0.610 nan 8.310 nan 0.000 0.520 253 K N 2.001 122.340 120.400 -0.101 0.000 2.394 253 K HA 0.507 4.827 4.320 0.000 0.000 0.260 253 K C -0.819 175.772 176.600 -0.016 0.000 0.967 253 K CA -0.608 55.659 56.287 -0.033 0.000 0.855 253 K CB 1.473 33.956 32.500 -0.029 0.000 1.101 253 K HN 0.484 nan 8.250 nan 0.000 0.433 254 V N -0.190 119.758 119.914 0.057 0.000 2.547 254 V HA 0.556 4.676 4.120 0.000 0.000 0.299 254 V C 0.447 176.620 176.094 0.132 0.000 1.040 254 V CA -0.460 61.911 62.300 0.119 0.000 0.913 254 V CB 1.509 33.504 31.823 0.287 0.000 0.992 254 V HN 0.880 nan 8.190 nan 0.000 0.449 255 T N -0.194 114.423 114.554 0.105 0.000 3.170 255 T HA 0.508 4.858 4.350 0.000 0.000 0.288 255 T C -0.002 174.745 174.700 0.078 0.000 0.992 255 T CA -0.041 62.113 62.100 0.090 0.000 0.909 255 T CB -0.456 68.439 68.868 0.044 0.000 1.133 255 T HN 0.892 nan 8.240 nan 0.000 0.530 256 E N 0.885 121.133 120.200 0.080 0.000 2.445 256 E HA 0.514 4.864 4.350 0.000 0.000 0.279 256 E C -0.792 175.707 176.600 -0.169 0.000 1.018 256 E CA -1.295 55.101 56.400 -0.007 0.000 0.816 256 E CB 1.011 30.714 29.700 0.006 0.000 1.356 256 E HN 0.221 nan 8.360 nan 0.000 0.462 257 T N -2.523 111.871 114.554 -0.266 0.000 2.788 257 T HA 0.113 4.463 4.350 0.000 0.000 0.287 257 T C 1.010 175.645 174.700 -0.108 0.000 1.007 257 T CA -0.299 61.531 62.100 -0.451 0.000 1.005 257 T CB 1.346 70.074 68.868 -0.233 0.000 1.012 257 T HN 0.715 nan 8.240 nan 0.000 0.530 258 E N 0.222 120.416 120.200 -0.009 0.000 2.051 258 E HA -0.202 4.148 4.350 0.000 0.000 0.192 258 E C 1.942 178.692 176.600 0.249 0.000 0.991 258 E CA 1.300 57.778 56.400 0.131 0.000 0.799 258 E CB -0.039 29.742 29.700 0.135 0.000 0.748 258 E HN 0.716 nan 8.360 nan 0.000 0.449 259 E N 0.703 121.087 120.200 0.306 0.000 2.058 259 E HA -0.236 4.114 4.350 0.000 0.000 0.194 259 E C 2.018 178.769 176.600 0.251 0.000 0.997 259 E CA 1.446 58.070 56.400 0.372 0.000 0.801 259 E CB -0.282 29.560 29.700 0.236 0.000 0.746 259 E HN 0.499 nan 8.360 nan 0.000 0.450 260 E N 0.764 121.048 120.200 0.139 0.000 2.106 260 E HA -0.169 4.181 4.350 0.000 0.000 0.192 260 E C 1.918 178.573 176.600 0.092 0.000 0.984 260 E CA 0.874 57.331 56.400 0.094 0.000 0.806 260 E CB -0.036 29.686 29.700 0.037 0.000 0.750 260 E HN 0.157 nan 8.360 nan 0.000 0.458 261 D N 0.351 120.805 120.400 0.090 0.000 2.104 261 D HA -0.179 4.461 4.640 0.000 0.000 0.194 261 D C 1.623 177.919 176.300 -0.008 0.000 0.994 261 D CA 1.187 55.200 54.000 0.022 0.000 0.830 261 D CB -0.173 40.641 40.800 0.023 0.000 0.959 261 D HN 0.214 nan 8.370 nan 0.000 0.452 262 Y N 0.573 120.855 120.300 -0.029 0.000 2.333 262 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 262 Y C 2.191 178.114 175.900 0.038 0.000 1.144 262 Y CA 1.028 59.115 58.100 -0.021 0.000 1.228 262 Y CB -0.098 38.323 38.460 -0.065 0.000 0.985 262 Y HN 0.044 nan 8.280 nan 0.000 0.542 263 N N -0.331 118.486 118.700 0.194 0.000 2.409 263 N HA -0.047 4.693 4.740 0.000 0.000 0.179 263 N C 0.224 175.781 175.510 0.079 0.000 1.032 263 N CA 0.857 53.986 53.050 0.133 0.000 0.898 263 N CB -0.174 38.384 38.487 0.118 0.000 0.971 263 N HN 0.177 nan 8.380 nan 0.000 0.441 264 S N -0.303 115.428 115.700 0.052 0.000 2.475 264 S HA 0.605 5.075 4.470 0.000 0.000 0.281 264 S C 1.245 175.854 174.600 0.014 0.000 1.198 264 S CA -0.478 57.738 58.200 0.026 0.000 1.063 264 S CB 2.022 65.228 63.200 0.010 0.000 0.972 264 S HN 0.211 nan 8.310 nan 0.000 0.486 265 A N 3.910 126.742 122.820 0.020 0.000 1.917 265 A HA 0.021 4.341 4.320 0.000 0.000 0.219 265 A C 1.365 178.957 177.584 0.014 0.000 1.182 265 A CA 1.554 53.603 52.037 0.021 0.000 0.633 265 A CB -1.569 17.445 19.000 0.022 0.000 0.819 265 A HN 1.573 nan 8.150 nan 0.000 0.448 266 V N -2.090 117.825 119.914 0.002 0.000 2.872 266 V HA 0.326 4.447 4.120 0.000 0.000 0.307 266 V C -2.072 174.003 176.094 -0.033 0.000 1.072 266 V CA -1.999 60.298 62.300 -0.006 0.000 1.148 266 V CB 0.015 31.829 31.823 -0.015 0.000 0.954 266 V HN 0.349 nan 8.190 nan 0.000 0.490 267 P HA 0.188 nan 4.420 nan 0.000 0.274 267 P C -0.077 177.096 177.300 -0.211 0.000 1.246 267 P CA -0.151 62.894 63.100 -0.092 0.000 0.795 267 P CB 0.331 32.024 31.700 -0.011 0.000 1.006 268 T N 1.208 115.532 114.554 -0.384 0.000 2.919 268 T HA 0.189 4.539 4.350 0.000 0.000 0.302 268 T C 0.624 175.073 174.700 -0.418 0.000 1.031 268 T CA -0.196 61.624 62.100 -0.467 0.000 1.127 268 T CB 0.033 68.410 68.868 -0.819 0.000 0.952 268 T HN 0.242 nan 8.240 nan 0.000 0.540 269 L N 2.895 123.941 121.223 -0.295 0.000 2.417 269 L HA 0.501 4.841 4.340 0.000 0.000 0.268 269 L C 0.023 176.729 176.870 -0.274 0.000 1.158 269 L CA -0.183 54.521 54.840 -0.228 0.000 0.819 269 L CB 0.541 42.522 42.059 -0.130 0.000 1.112 269 L HN 0.577 nan 8.230 nan 0.000 0.458 270 M N 2.870 122.335 119.600 -0.226 0.000 2.575 270 M HA 0.662 5.142 4.480 0.000 0.000 0.284 270 M C -1.192 175.043 176.300 -0.108 0.000 1.253 270 M CA -0.569 54.602 55.300 -0.215 0.000 0.861 270 M CB 2.392 34.805 32.600 -0.312 0.000 1.733 270 M HN 0.573 nan 8.290 nan 0.000 0.462 271 A N 0.437 123.210 122.820 -0.077 0.000 2.515 271 A HA 0.620 4.940 4.320 0.000 0.000 0.298 271 A C -2.000 175.602 177.584 0.031 0.000 1.059 271 A CA -0.570 51.459 52.037 -0.014 0.000 0.698 271 A CB 1.402 20.401 19.000 -0.000 0.000 1.289 271 A HN 0.984 nan 8.150 nan 0.000 0.404 272 H N 1.095 120.126 119.070 -0.064 0.000 2.541 272 H HA 0.593 5.149 4.556 0.000 0.000 0.316 272 H C 0.142 175.434 175.328 -0.061 0.000 1.043 272 H CA -0.104 55.910 56.048 -0.057 0.000 1.232 272 H CB 1.117 30.864 29.762 -0.024 0.000 1.406 272 H HN 0.888 nan 8.280 nan 0.000 0.469 273 G N 3.656 112.436 108.800 -0.034 0.000 2.685 273 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 273 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 273 G C -1.423 173.331 174.900 -0.242 0.000 1.277 273 G CA -0.999 43.934 45.100 -0.278 0.000 0.986 273 G HN 0.674 nan 8.290 nan 0.000 0.487 274 R N -0.201 120.055 120.500 -0.408 0.000 2.522 274 R HA 0.336 4.676 4.340 0.000 0.000 0.273 274 R C -2.006 174.225 176.300 -0.116 0.000 1.133 274 R CA -0.779 55.218 56.100 -0.172 0.000 0.969 274 R CB 1.713 31.883 30.300 -0.217 0.000 1.235 274 R HN 0.487 nan 8.270 nan 0.000 0.433 275 L N 4.413 125.656 121.223 0.032 0.000 2.268 275 L HA 0.536 4.876 4.340 0.000 0.000 0.289 275 L C 0.074 176.836 176.870 -0.181 0.000 1.064 275 L CA 0.280 55.121 54.840 0.001 0.000 0.824 275 L CB 1.059 43.121 42.059 0.004 0.000 1.202 275 L HN 0.743 nan 8.230 nan 0.000 0.433 276 G N 3.098 111.771 108.800 -0.212 0.000 2.599 276 G HA2 0.200 4.160 3.960 0.000 0.000 0.264 276 G HA3 0.200 4.160 3.960 0.000 0.000 0.264 276 G C 0.391 175.105 174.900 -0.310 0.000 1.200 276 G CA -0.457 44.441 45.100 -0.337 0.000 0.896 276 G HN 0.617 nan 8.290 nan 0.000 0.536 277 F N 0.182 120.053 119.950 -0.131 0.000 2.333 277 F HA -0.038 4.489 4.527 0.000 0.000 0.300 277 F C 2.432 178.170 175.800 -0.104 0.000 1.083 277 F CA 1.234 59.140 58.000 -0.155 0.000 1.395 277 F CB -0.072 38.817 39.000 -0.185 0.000 1.056 277 F HN 0.480 nan 8.300 nan 0.000 0.529 278 D N -0.979 119.457 120.400 0.060 0.000 2.349 278 D HA 0.095 4.735 4.640 0.000 0.000 0.224 278 D C 1.953 178.251 176.300 -0.003 0.000 1.029 278 D CA 0.872 54.890 54.000 0.031 0.000 0.879 278 D CB -0.409 40.408 40.800 0.029 0.000 0.906 278 D HN 0.337 nan 8.370 nan 0.000 0.528 279 G N -0.209 108.575 108.800 -0.027 0.000 2.179 279 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 279 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 279 G C 0.127 174.990 174.900 -0.062 0.000 0.977 279 G CA 0.124 45.200 45.100 -0.040 0.000 0.641 279 G HN 0.473 nan 8.290 nan 0.000 0.533 280 Q N -0.753 118.991 119.800 -0.093 0.000 2.230 280 Q HA 0.568 4.908 4.340 0.000 0.000 0.248 280 Q C -1.045 174.783 176.000 -0.286 0.000 0.915 280 Q CA -0.759 54.932 55.803 -0.187 0.000 0.900 280 Q CB 1.525 30.145 28.738 -0.197 0.000 1.229 280 Q HN 0.339 nan 8.270 nan 0.000 0.439 281 Y N 2.895 122.901 120.300 -0.489 0.000 2.335 281 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 281 Y C -1.028 174.524 175.900 -0.579 0.000 0.977 281 Y CA -0.496 57.349 58.100 -0.425 0.000 1.114 281 Y CB 0.850 39.168 38.460 -0.236 0.000 1.182 281 Y HN 0.569 nan 8.280 nan 0.000 0.463 282 H N 4.376 122.998 119.070 -0.746 0.000 2.821 282 H HA 0.468 5.024 4.556 0.000 0.000 0.373 282 H C -1.152 173.692 175.328 -0.807 0.000 1.165 282 H CA -0.875 54.826 56.048 -0.579 0.000 1.154 282 H CB 2.319 31.878 29.762 -0.338 0.000 1.765 282 H HN 0.801 nan 8.280 nan 0.000 0.549 283 E N 0.580 120.559 120.200 -0.369 0.000 2.412 283 E HA 0.543 4.893 4.350 0.000 0.000 0.279 283 E C -1.465 175.048 176.600 -0.145 0.000 0.984 283 E CA -1.209 55.007 56.400 -0.306 0.000 0.788 283 E CB 2.730 32.285 29.700 -0.241 0.000 1.277 283 E HN 0.183 nan 8.360 nan 0.000 0.455 284 K N 1.318 121.653 120.400 -0.108 0.000 2.443 284 K HA 0.286 4.606 4.320 0.000 0.000 0.252 284 K C -1.586 175.004 176.600 -0.017 0.000 0.933 284 K CA -0.564 55.690 56.287 -0.055 0.000 0.792 284 K CB 1.562 34.030 32.500 -0.054 0.000 1.185 284 K HN 0.550 nan 8.250 nan 0.000 0.425 285 D N 4.199 124.589 120.400 -0.016 0.000 2.390 285 D HA 0.129 4.769 4.640 0.000 0.000 0.249 285 D C 0.124 176.421 176.300 -0.007 0.000 1.144 285 D CA 0.003 53.995 54.000 -0.013 0.000 0.880 285 D CB 0.821 41.610 40.800 -0.019 0.000 1.182 285 D HN 0.442 nan 8.370 nan 0.000 0.451 286 L N 1.529 122.749 121.223 -0.005 0.000 2.417 286 L HA 0.070 4.410 4.340 0.000 0.000 0.268 286 L C 0.914 177.788 176.870 0.007 0.000 1.158 286 L CA -0.468 54.378 54.840 0.011 0.000 0.819 286 L CB 0.448 42.527 42.059 0.032 0.000 1.112 286 L HN 0.268 nan 8.230 nan 0.000 0.458 287 D N 1.330 121.737 120.400 0.011 0.000 2.551 287 D HA 0.079 4.719 4.640 0.000 0.000 0.223 287 D C 1.132 177.454 176.300 0.037 0.000 1.144 287 D CA -0.288 53.717 54.000 0.009 0.000 1.025 287 D CB 0.543 41.342 40.800 -0.002 0.000 1.085 287 D HN 0.351 nan 8.370 nan 0.000 0.506 288 V N 1.261 121.205 119.914 0.050 0.000 2.490 288 V HA -0.228 3.892 4.120 0.000 0.000 0.250 288 V C 2.246 178.399 176.094 0.097 0.000 1.061 288 V CA 2.056 64.428 62.300 0.121 0.000 1.064 288 V CB -1.740 30.078 31.823 -0.009 0.000 0.670 288 V HN 0.564 nan 8.190 nan 0.000 0.461 289 T N -2.230 112.349 114.554 0.042 0.000 2.822 289 T HA -0.213 4.137 4.350 0.000 0.000 0.270 289 T C 1.654 176.379 174.700 0.042 0.000 1.064 289 T CA 2.381 64.504 62.100 0.037 0.000 1.131 289 T CB -0.866 68.012 68.868 0.016 0.000 0.858 289 T HN 0.586 nan 8.240 nan 0.000 0.483 290 T N 1.066 115.637 114.554 0.028 0.000 3.053 290 T HA 0.294 4.644 4.350 0.000 0.000 0.236 290 T C 1.659 176.346 174.700 -0.022 0.000 0.996 290 T CA 0.421 62.524 62.100 0.006 0.000 1.185 290 T CB -0.425 68.437 68.868 -0.011 0.000 0.892 290 T HN 0.189 nan 8.240 nan 0.000 0.432 291 L N 0.799 121.991 121.223 -0.052 0.000 2.043 291 L HA 0.059 4.399 4.340 0.000 0.000 0.212 291 L C 0.581 177.197 176.870 -0.424 0.000 1.075 291 L CA 1.877 56.584 54.840 -0.222 0.000 0.752 291 L CB -0.526 41.414 42.059 -0.200 0.000 0.891 291 L HN 0.237 nan 8.230 nan 0.000 0.432 292 F N -0.725 119.160 119.950 -0.108 0.000 2.923 292 F HA 0.221 4.748 4.527 0.000 0.000 0.314 292 F C 1.728 177.601 175.800 0.122 0.000 1.196 292 F CA -0.150 57.782 58.000 -0.114 0.000 1.320 292 F CB -0.390 38.390 39.000 -0.365 0.000 0.953 292 F HN 0.160 nan 8.300 nan 0.000 0.505 293 E N 0.642 120.960 120.200 0.196 0.000 2.130 293 E HA -0.243 4.107 4.350 0.000 0.000 0.196 293 E C 0.781 177.499 176.600 0.197 0.000 0.998 293 E CA 1.894 58.388 56.400 0.157 0.000 0.806 293 E CB 0.097 29.846 29.700 0.081 0.000 0.738 293 E HN 0.281 nan 8.360 nan 0.000 0.459 294 D N -0.737 119.829 120.400 0.277 0.000 2.328 294 D HA 0.042 4.682 4.640 0.000 0.000 0.226 294 D C -0.845 175.501 176.300 0.077 0.000 1.066 294 D CA 0.281 54.362 54.000 0.136 0.000 0.861 294 D CB -0.148 40.662 40.800 0.016 0.000 0.912 294 D HN 0.187 nan 8.370 nan 0.000 0.521 295 W N -0.076 121.257 121.300 0.054 0.000 2.639 295 W HA 0.301 4.961 4.660 0.000 0.000 0.347 295 W C 1.362 177.859 176.519 -0.038 0.000 1.067 295 W CA -1.037 56.326 57.345 0.031 0.000 1.218 295 W CB 0.951 30.462 29.460 0.085 0.000 1.393 295 W HN -0.322 nan 8.180 nan 0.000 0.557 296 V N -0.846 119.144 119.914 0.125 0.000 3.431 296 V HA 0.692 4.812 4.120 0.000 0.000 0.253 296 V C 0.395 176.400 176.094 -0.148 0.000 1.184 296 V CA 0.529 62.829 62.300 0.000 0.000 1.104 296 V CB -0.471 31.357 31.823 0.008 0.000 0.799 296 V HN 0.580 nan 8.190 nan 0.000 0.462 297 A N 1.439 124.128 122.820 -0.219 0.000 2.589 297 A HA 0.813 5.133 4.320 0.000 0.000 0.296 297 A C -1.290 176.064 177.584 -0.383 0.000 1.062 297 A CA -0.216 51.521 52.037 -0.500 0.000 0.686 297 A CB 1.270 19.610 19.000 -1.101 0.000 1.282 297 A HN 0.845 nan 8.150 nan 0.000 0.404 298 N N -0.021 118.259 118.700 -0.701 0.000 2.493 298 N HA 0.650 5.390 4.740 0.000 0.000 0.279 298 N C -1.670 173.228 175.510 -1.020 0.000 1.082 298 N CA -0.607 51.989 53.050 -0.756 0.000 0.963 298 N CB 1.043 38.854 38.487 -1.127 0.000 1.627 298 N HN 0.467 nan 8.380 nan 0.000 0.499 299 Y N -0.443 119.529 120.300 -0.546 0.000 2.581 299 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 299 Y C -2.544 173.262 175.900 -0.155 0.000 1.036 299 Y CA -2.209 55.669 58.100 -0.370 0.000 1.042 299 Y CB 2.167 40.420 38.460 -0.344 0.000 1.289 299 Y HN 0.401 nan 8.280 nan 0.000 0.471 300 P HA 0.132 nan 4.420 nan 0.000 0.274 300 P C 0.488 177.996 177.300 0.347 0.000 1.237 300 P CA 0.042 63.225 63.100 0.139 0.000 0.793 300 P CB 0.786 32.484 31.700 -0.002 0.000 0.977 301 G N 0.960 109.976 108.800 0.360 0.000 2.956 301 G HA2 0.088 4.048 3.960 0.000 0.000 0.207 301 G HA3 0.088 4.048 3.960 0.000 0.000 0.207 301 G C 0.851 175.922 174.900 0.285 0.000 1.162 301 G CA 0.549 45.864 45.100 0.358 0.000 0.796 301 G HN 0.588 nan 8.290 nan 0.000 0.527 302 V N -3.090 116.960 119.914 0.227 0.000 0.417 302 V HA -0.271 3.849 4.120 0.000 0.000 0.090 302 V C 1.487 177.627 176.094 0.077 0.000 2.688 302 V CA 1.895 64.266 62.300 0.118 0.000 3.781 302 V CB -1.910 29.962 31.823 0.081 0.000 1.055 302 V HN 1.233 nan 8.190 nan 0.000 1.103 303 G N 1.004 109.902 108.800 0.164 0.000 2.614 303 G HA2 0.539 4.499 3.960 0.000 0.000 0.239 303 G HA3 0.539 4.499 3.960 0.000 0.000 0.239 303 G C 0.591 175.691 174.900 0.334 0.000 1.240 303 G CA 0.283 45.556 45.100 0.289 0.000 0.842 303 G HN 1.915 nan 8.290 nan 0.000 0.584 304 G N -0.671 108.338 108.800 0.348 0.000 2.630 304 G HA2 0.504 4.464 3.960 0.000 0.000 0.236 304 G HA3 0.504 4.464 3.960 0.000 0.000 0.236 304 G C 0.575 175.682 174.900 0.344 0.000 1.248 304 G CA 0.328 45.630 45.100 0.337 0.000 0.844 304 G HN 0.874 nan 8.290 nan 0.000 0.588 305 G N -1.428 107.545 108.800 0.287 0.000 2.552 305 G HA2 0.541 4.501 3.960 0.000 0.000 0.318 305 G HA3 0.541 4.501 3.960 0.000 0.000 0.318 305 G C -0.644 174.266 174.900 0.017 0.000 1.240 305 G CA -0.073 45.036 45.100 0.015 0.000 1.002 305 G HN 0.931 nan 8.290 nan 0.000 0.493 306 S N -1.407 114.284 115.700 -0.015 0.000 2.541 306 S HA 0.555 5.026 4.470 0.000 0.000 0.280 306 S C -1.569 173.137 174.600 0.177 0.000 1.112 306 S CA -0.643 57.623 58.200 0.111 0.000 0.925 306 S CB 1.153 64.436 63.200 0.138 0.000 1.067 306 S HN 0.576 nan 8.310 nan 0.000 0.479 307 F N 5.784 125.778 119.950 0.074 0.000 2.424 307 F HA 0.690 5.217 4.527 0.000 0.000 0.356 307 F C -0.720 175.163 175.800 0.139 0.000 1.110 307 F CA -0.573 57.496 58.000 0.114 0.000 1.161 307 F CB 0.149 39.198 39.000 0.081 0.000 1.115 307 F HN 0.444 nan 8.300 nan 0.000 0.507 308 I N 5.588 125.912 120.570 -0.409 0.000 2.571 308 I HA 0.183 4.353 4.170 0.000 0.000 0.289 308 I C -0.980 174.929 176.117 -0.348 0.000 1.115 308 I CA -1.020 60.032 61.300 -0.413 0.000 1.045 308 I CB 1.874 39.519 38.000 -0.593 0.000 1.238 308 I HN 0.404 nan 8.210 nan 0.000 0.424 309 D N 5.216 125.400 120.400 -0.359 0.000 2.704 309 D HA -0.191 4.449 4.640 0.000 0.000 0.232 309 D C 1.193 177.388 176.300 -0.176 0.000 1.183 309 D CA 1.823 55.713 54.000 -0.183 0.000 0.647 309 D CB -0.834 39.939 40.800 -0.046 0.000 1.013 309 D HN 1.183 nan 8.370 nan 0.000 0.415 310 G N -0.477 108.100 108.800 -0.372 0.000 2.168 310 G HA2 -0.385 3.575 3.960 0.000 0.000 0.263 310 G HA3 -0.385 3.575 3.960 0.000 0.000 0.263 310 G C 0.401 175.336 174.900 0.059 0.000 0.977 310 G CA 0.818 45.920 45.100 0.002 0.000 0.659 310 G HN 0.603 nan 8.290 nan 0.000 0.533 311 R N -1.255 119.168 120.500 -0.129 0.000 2.854 311 R HA 0.692 5.033 4.340 0.000 0.000 0.271 311 R C -0.860 175.376 176.300 -0.108 0.000 0.994 311 R CA -0.728 55.302 56.100 -0.116 0.000 0.945 311 R CB 2.679 32.779 30.300 -0.334 0.000 1.194 311 R HN 0.285 nan 8.270 nan 0.000 0.476 312 V N 2.291 122.098 119.914 -0.178 0.000 2.427 312 V HA 0.481 4.601 4.120 0.000 0.000 0.286 312 V C -1.524 174.254 176.094 -0.527 0.000 1.034 312 V CA -0.582 61.623 62.300 -0.158 0.000 0.893 312 V CB 0.784 32.554 31.823 -0.089 0.000 0.982 312 V HN 0.621 nan 8.190 nan 0.000 0.452 313 W N 6.163 127.224 121.300 -0.398 0.000 2.529 313 W HA 0.714 5.374 4.660 0.000 0.000 0.321 313 W C -0.839 175.420 176.519 -0.433 0.000 1.047 313 W CA -0.693 56.468 57.345 -0.306 0.000 1.216 313 W CB 1.266 30.614 29.460 -0.187 0.000 1.357 313 W HN 0.375 nan 8.180 nan 0.000 0.489 314 F N 1.528 121.591 119.950 0.188 0.000 2.551 314 F HA 0.437 4.965 4.527 0.000 0.000 0.316 314 F C 0.582 176.493 175.800 0.185 0.000 1.089 314 F CA -1.212 56.888 58.000 0.167 0.000 0.915 314 F CB 1.945 40.998 39.000 0.088 0.000 1.186 314 F HN 0.132 nan 8.300 nan 0.000 0.456 315 S N 1.646 117.597 115.700 0.417 0.000 2.565 315 S HA 0.656 5.126 4.470 0.000 0.000 0.276 315 S C -0.867 173.927 174.600 0.324 0.000 1.326 315 S CA -0.358 58.037 58.200 0.324 0.000 1.045 315 S CB 0.881 64.262 63.200 0.301 0.000 0.918 315 S HN 0.623 nan 8.310 nan 0.000 0.505 316 V N 5.536 125.630 119.914 0.300 0.000 3.049 316 V HA 0.884 5.004 4.120 0.000 0.000 0.309 316 V C -1.977 174.362 176.094 0.408 0.000 1.148 316 V CA -0.602 61.871 62.300 0.288 0.000 0.990 316 V CB 2.049 33.963 31.823 0.151 0.000 1.039 316 V HN 1.026 nan 8.190 nan 0.000 0.430 317 Y N 2.945 123.355 120.300 0.183 0.000 2.638 317 Y HA 1.016 5.566 4.550 0.000 0.000 0.335 317 Y C -0.372 175.754 175.900 0.378 0.000 1.155 317 Y CA -0.448 57.846 58.100 0.322 0.000 1.046 317 Y CB 1.289 39.917 38.460 0.280 0.000 1.303 317 Y HN 1.371 nan 8.280 nan 0.000 0.460 318 G N -0.395 108.671 108.800 0.443 0.000 2.356 318 G HA2 0.502 4.462 3.960 0.000 0.000 0.281 318 G HA3 0.502 4.462 3.960 0.000 0.000 0.281 318 G C -1.288 173.869 174.900 0.429 0.000 1.246 318 G CA -0.254 45.004 45.100 0.263 0.000 0.889 318 G HN 1.359 nan 8.290 nan 0.000 0.486 319 G N -0.595 108.337 108.800 0.221 0.000 2.416 319 G HA2 0.653 4.613 3.960 0.000 0.000 0.329 319 G HA3 0.653 4.613 3.960 0.000 0.000 0.329 319 G C -0.503 174.397 174.900 -0.002 0.000 1.173 319 G CA -0.638 44.604 45.100 0.237 0.000 0.929 319 G HN 0.578 nan 8.290 nan 0.000 0.475 320 L N 0.707 121.843 121.223 -0.145 0.000 2.360 320 L HA 0.442 4.783 4.340 0.000 0.000 0.271 320 L C 0.615 177.418 176.870 -0.111 0.000 1.057 320 L CA -0.924 53.730 54.840 -0.310 0.000 0.803 320 L CB 1.720 43.524 42.059 -0.425 0.000 1.207 320 L HN 0.387 nan 8.230 nan 0.000 0.445 321 K N 3.829 124.168 120.400 -0.101 0.000 2.378 321 K HA 0.167 4.487 4.320 0.000 0.000 0.288 321 K C -2.188 174.390 176.600 -0.037 0.000 1.057 321 K CA -1.499 54.770 56.287 -0.029 0.000 0.971 321 K CB 0.597 33.093 32.500 -0.008 0.000 0.975 321 K HN 0.237 nan 8.250 nan 0.000 0.475 322 P HA -0.100 nan 4.420 nan 0.000 0.264 322 P C -0.768 176.523 177.300 -0.014 0.000 1.183 322 P CA 0.352 63.447 63.100 -0.009 0.000 0.763 322 P CB 0.513 32.219 31.700 0.011 0.000 0.807 323 N N -1.728 116.960 118.700 -0.021 0.000 2.936 323 N HA -0.142 4.598 4.740 0.000 0.000 0.236 323 N C 0.281 175.776 175.510 -0.024 0.000 0.930 323 N CA 1.405 54.444 53.050 -0.019 0.000 0.966 323 N CB -1.956 36.525 38.487 -0.009 0.000 1.090 323 N HN 0.691 nan 8.380 nan 0.000 0.592 324 S N 0.093 115.772 115.700 -0.035 0.000 2.608 324 S HA 0.415 4.885 4.470 0.000 0.000 0.261 324 S C -1.381 173.193 174.600 -0.043 0.000 1.314 324 S CA -0.881 57.298 58.200 -0.036 0.000 0.992 324 S CB 1.679 64.850 63.200 -0.048 0.000 0.935 324 S HN -0.184 nan 8.310 nan 0.000 0.564 325 P HA -0.044 nan 4.420 nan 0.000 0.215 325 P C 1.514 178.784 177.300 -0.050 0.000 1.153 325 P CA 1.362 64.443 63.100 -0.033 0.000 0.853 325 P CB -0.131 31.558 31.700 -0.019 0.000 0.788 326 S N -0.582 115.077 115.700 -0.070 0.000 2.368 326 S HA -0.202 4.268 4.470 0.000 0.000 0.225 326 S C 1.796 176.317 174.600 -0.132 0.000 1.030 326 S CA 1.757 59.893 58.200 -0.106 0.000 0.999 326 S CB -1.178 61.917 63.200 -0.175 0.000 0.844 326 S HN 0.287 nan 8.310 nan 0.000 0.459 327 D N 1.224 121.543 120.400 -0.136 0.000 2.097 327 D HA -0.123 4.517 4.640 0.000 0.000 0.197 327 D C 2.238 178.490 176.300 -0.080 0.000 0.984 327 D CA 1.993 55.924 54.000 -0.116 0.000 0.826 327 D CB -0.415 40.328 40.800 -0.095 0.000 0.973 327 D HN 0.490 nan 8.370 nan 0.000 0.460 328 T N -1.208 113.308 114.554 -0.063 0.000 2.684 328 T HA -0.211 4.139 4.350 0.000 0.000 0.267 328 T C 2.193 176.862 174.700 -0.052 0.000 1.036 328 T CA 2.358 64.429 62.100 -0.048 0.000 1.148 328 T CB -1.334 67.512 68.868 -0.037 0.000 0.863 328 T HN 0.116 nan 8.240 nan 0.000 0.436 329 V N -0.255 119.626 119.914 -0.055 0.000 2.594 329 V HA -0.085 4.035 4.120 0.000 0.000 0.253 329 V C 2.414 178.466 176.094 -0.071 0.000 1.069 329 V CA 1.369 63.637 62.300 -0.055 0.000 1.082 329 V CB -1.014 30.780 31.823 -0.048 0.000 0.680 329 V HN 0.333 nan 8.190 nan 0.000 0.469 330 Q N 0.487 120.235 119.800 -0.087 0.000 2.424 330 Q HA 0.138 4.478 4.340 0.000 0.000 0.204 330 Q C 0.881 176.808 176.000 -0.122 0.000 0.933 330 Q CA 0.207 55.938 55.803 -0.120 0.000 0.929 330 Q CB -0.051 28.606 28.738 -0.136 0.000 1.037 330 Q HN 0.804 nan 8.270 nan 0.000 0.511 331 E N 0.443 120.594 120.200 -0.082 0.000 2.585 331 E HA 0.131 4.481 4.350 0.000 0.000 0.252 331 E C 0.880 177.450 176.600 -0.049 0.000 0.981 331 E CA 1.240 57.604 56.400 -0.060 0.000 0.943 331 E CB -0.253 29.422 29.700 -0.041 0.000 0.923 331 E HN 0.424 nan 8.360 nan 0.000 0.486 332 G N 4.119 112.898 108.800 -0.035 0.000 2.225 332 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 332 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 332 G C 0.030 174.967 174.900 0.062 0.000 0.988 332 G CA 0.361 45.471 45.100 0.016 0.000 0.625 332 G HN 0.504 nan 8.290 nan 0.000 0.527 333 K N 0.252 120.618 120.400 -0.056 0.000 2.205 333 K HA 0.626 4.946 4.320 0.000 0.000 0.279 333 K C -0.138 176.353 176.600 -0.181 0.000 1.027 333 K CA -0.225 55.983 56.287 -0.132 0.000 0.932 333 K CB 0.959 33.344 32.500 -0.193 0.000 1.032 333 K HN 0.658 nan 8.250 nan 0.000 0.466 334 Y N -1.951 118.219 120.300 -0.215 0.000 2.750 334 Y HA 0.659 5.209 4.550 0.000 0.000 0.335 334 Y C -1.749 174.141 175.900 -0.016 0.000 1.252 334 Y CA -1.343 56.691 58.100 -0.110 0.000 1.064 334 Y CB 1.110 39.595 38.460 0.041 0.000 1.321 334 Y HN 0.230 nan 8.280 nan 0.000 0.451 335 V N 2.372 122.336 119.914 0.083 0.000 2.924 335 V HA 0.595 4.715 4.120 0.000 0.000 0.300 335 V C -1.780 174.244 176.094 -0.117 0.000 1.227 335 V CA -0.856 61.317 62.300 -0.212 0.000 0.954 335 V CB 1.872 33.481 31.823 -0.356 0.000 1.055 335 V HN 0.804 nan 8.190 nan 0.000 0.429 336 I N 7.041 127.506 120.570 -0.174 0.000 2.354 336 I HA 0.491 4.661 4.170 0.000 0.000 0.292 336 I C -1.299 174.648 176.117 -0.283 0.000 0.989 336 I CA -0.578 60.686 61.300 -0.061 0.000 1.188 336 I CB 1.575 39.616 38.000 0.068 0.000 1.342 336 I HN 0.546 nan 8.210 nan 0.000 0.457 337 Y N 5.489 125.813 120.300 0.040 0.000 2.352 337 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 337 Y C -0.022 175.934 175.900 0.094 0.000 0.992 337 Y CA -1.033 56.941 58.100 -0.209 0.000 1.100 337 Y CB 1.536 39.437 38.460 -0.932 0.000 1.192 337 Y HN 0.393 nan 8.280 nan 0.000 0.458 338 K N 2.501 123.108 120.400 0.345 0.000 2.185 338 K HA 0.593 4.913 4.320 0.000 0.000 0.240 338 K C -0.474 176.403 176.600 0.461 0.000 0.983 338 K CA -1.333 55.187 56.287 0.388 0.000 0.873 338 K CB 1.293 33.924 32.500 0.218 0.000 1.118 338 K HN 0.351 nan 8.250 nan 0.000 0.441 339 R N 1.525 122.227 120.500 0.336 0.000 2.389 339 R HA 0.008 4.348 4.340 0.000 0.000 0.295 339 R C 0.929 177.359 176.300 0.216 0.000 1.075 339 R CA -0.046 56.201 56.100 0.245 0.000 1.005 339 R CB -0.279 30.110 30.300 0.148 0.000 0.987 339 R HN 0.693 nan 8.270 nan 0.000 0.452 340 Y N 3.674 124.040 120.300 0.110 0.000 1.888 340 Y HA -0.393 4.158 4.550 0.000 0.000 0.236 340 Y C 0.787 176.729 175.900 0.070 0.000 1.145 340 Y CA 2.401 60.551 58.100 0.083 0.000 1.055 340 Y CB -0.132 38.367 38.460 0.066 0.000 0.893 340 Y HN 0.544 nan 8.280 nan 0.000 0.506 341 N N 0.958 119.483 118.700 -0.293 0.000 2.538 341 N HA 0.142 4.882 4.740 0.000 0.000 0.291 341 N C -1.791 173.658 175.510 -0.102 0.000 1.323 341 N CA 0.107 52.937 53.050 -0.368 0.000 0.934 341 N CB 0.039 38.302 38.487 -0.373 0.000 1.255 341 N HN 0.266 nan 8.380 nan 0.000 0.509 342 D N -0.260 120.121 120.400 -0.032 0.000 2.364 342 D HA 0.136 4.776 4.640 0.000 0.000 0.251 342 D C -0.829 175.488 176.300 0.029 0.000 1.282 342 D CA -0.252 53.755 54.000 0.011 0.000 0.927 342 D CB 0.497 41.323 40.800 0.043 0.000 1.267 342 D HN -0.043 nan 8.370 nan 0.000 0.531 343 T N 1.628 116.189 114.554 0.011 0.000 2.901 343 T HA 0.080 4.430 4.350 0.000 0.000 0.301 343 T C 0.540 175.259 174.700 0.032 0.000 1.012 343 T CA -0.157 61.957 62.100 0.024 0.000 1.135 343 T CB 0.652 69.525 68.868 0.008 0.000 0.936 343 T HN 0.484 nan 8.240 nan 0.000 0.539 344 c N 6.391 125.018 118.600 0.044 0.000 2.576 344 c HA 0.290 4.860 4.570 0.000 0.000 0.401 344 c C -0.891 173.215 174.090 0.028 0.000 1.314 344 c CA -1.670 54.684 56.329 0.041 0.000 1.855 344 c CB -0.278 42.259 42.510 0.046 0.000 2.537 344 c HN 0.717 nan 8.230 nan 0.000 0.578 345 P HA 0.032 nan 4.420 nan 0.000 0.225 345 P C -0.096 177.204 177.300 -0.001 0.000 1.156 345 P CA 0.862 63.964 63.100 0.004 0.000 0.787 345 P CB -0.071 31.625 31.700 -0.007 0.000 0.802 346 D N 1.237 121.645 120.400 0.013 0.000 2.423 346 D HA -0.011 4.629 4.640 0.000 0.000 0.238 346 D C 0.657 176.983 176.300 0.043 0.000 1.142 346 D CA 0.436 54.447 54.000 0.018 0.000 0.884 346 D CB 0.457 41.335 40.800 0.130 0.000 1.199 346 D HN 0.157 nan 8.370 nan 0.000 0.438 347 E N 1.375 121.593 120.200 0.031 0.000 2.437 347 E HA -0.127 4.223 4.350 0.000 0.000 0.263 347 E C 0.906 177.548 176.600 0.071 0.000 1.030 347 E CA 0.096 56.521 56.400 0.041 0.000 0.934 347 E CB 0.690 30.410 29.700 0.032 0.000 0.943 347 E HN 0.358 nan 8.360 nan 0.000 0.444 348 Q N 2.269 122.095 119.800 0.043 0.000 2.077 348 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 348 Q C 1.076 177.089 176.000 0.021 0.000 0.989 348 Q CA 1.976 57.798 55.803 0.032 0.000 0.853 348 Q CB -0.022 28.731 28.738 0.025 0.000 0.907 348 Q HN 0.473 nan 8.270 nan 0.000 0.418 349 D N -1.253 119.164 120.400 0.027 0.000 2.182 349 D HA -0.181 4.459 4.640 0.000 0.000 0.201 349 D C 1.590 177.891 176.300 0.002 0.000 0.986 349 D CA 1.109 55.112 54.000 0.006 0.000 0.847 349 D CB -0.274 40.538 40.800 0.019 0.000 0.942 349 D HN 0.381 nan 8.370 nan 0.000 0.467 350 Y N 1.650 121.912 120.300 -0.063 0.000 2.263 350 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 350 Y C 2.400 178.242 175.900 -0.097 0.000 1.130 350 Y CA 1.413 59.470 58.100 -0.071 0.000 1.179 350 Y CB -0.052 38.375 38.460 -0.055 0.000 0.998 350 Y HN -0.066 nan 8.280 nan 0.000 0.532 351 Q N -0.066 119.705 119.800 -0.049 0.000 2.084 351 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 351 Q C 2.294 178.138 176.000 -0.260 0.000 0.978 351 Q CA 2.113 57.826 55.803 -0.149 0.000 0.844 351 Q CB -0.199 28.509 28.738 -0.049 0.000 0.898 351 Q HN 0.551 nan 8.270 nan 0.000 0.426 352 I N 0.351 120.771 120.570 -0.249 0.000 2.226 352 I HA -0.284 3.886 4.170 0.000 0.000 0.245 352 I C 2.681 178.519 176.117 -0.465 0.000 1.100 352 I CA 0.996 62.032 61.300 -0.439 0.000 1.374 352 I CB -0.342 37.434 38.000 -0.372 0.000 1.057 352 I HN 0.190 nan 8.210 nan 0.000 0.413 353 R N 0.889 121.174 120.500 -0.359 0.000 2.080 353 R HA -0.197 4.143 4.340 0.000 0.000 0.236 353 R C 2.379 178.471 176.300 -0.346 0.000 1.137 353 R CA 1.624 57.527 56.100 -0.328 0.000 0.943 353 R CB -0.067 30.041 30.300 -0.320 0.000 0.846 353 R HN 0.189 nan 8.270 nan 0.000 0.431 354 M N 0.219 119.535 119.600 -0.473 0.000 2.175 354 M HA -0.057 4.423 4.480 0.000 0.000 0.264 354 M C 2.430 178.598 176.300 -0.220 0.000 1.063 354 M CA 1.531 56.601 55.300 -0.384 0.000 1.119 354 M CB -1.026 31.277 32.600 -0.494 0.000 1.377 354 M HN 0.309 nan 8.290 nan 0.000 0.415 355 A N 0.555 123.237 122.820 -0.230 0.000 1.883 355 A HA -0.202 4.118 4.320 0.000 0.000 0.217 355 A C 2.292 179.972 177.584 0.160 0.000 1.186 355 A CA 1.824 53.847 52.037 -0.023 0.000 0.624 355 A CB -0.576 18.415 19.000 -0.015 0.000 0.822 355 A HN 0.462 nan 8.150 nan 0.000 0.444 356 K N 0.217 120.599 120.400 -0.029 0.000 2.032 356 K HA -0.140 4.180 4.320 0.000 0.000 0.209 356 K C 2.371 179.081 176.600 0.184 0.000 1.048 356 K CA 1.739 58.078 56.287 0.086 0.000 0.927 356 K CB -0.261 32.174 32.500 -0.108 0.000 0.712 356 K HN 0.674 nan 8.250 nan 0.000 0.441 357 S N 0.740 116.470 115.700 0.051 0.000 2.447 357 S HA -0.111 4.359 4.470 0.000 0.000 0.233 357 S C 1.978 176.631 174.600 0.088 0.000 1.006 357 S CA 1.264 59.496 58.200 0.053 0.000 0.957 357 S CB -0.311 62.875 63.200 -0.023 0.000 0.773 357 S HN 0.310 nan 8.310 nan 0.000 0.507 358 S N 0.489 116.243 115.700 0.089 0.000 2.469 358 S HA -0.086 4.384 4.470 0.000 0.000 0.238 358 S C 1.337 175.891 174.600 -0.075 0.000 0.998 358 S CA 0.524 58.737 58.200 0.022 0.000 0.957 358 S CB -0.942 62.300 63.200 0.069 0.000 0.764 358 S HN 0.659 nan 8.310 nan 0.000 0.514 359 Y N 1.363 121.720 120.300 0.095 0.000 2.523 359 Y HA 0.375 4.925 4.550 0.000 0.000 0.279 359 Y C 1.142 177.090 175.900 0.081 0.000 1.139 359 Y CA 0.172 58.327 58.100 0.092 0.000 1.296 359 Y CB 0.159 38.667 38.460 0.080 0.000 1.045 359 Y HN 0.222 nan 8.280 nan 0.000 0.538 360 K N 1.267 121.776 120.400 0.181 0.000 3.084 360 K HA 0.224 4.544 4.320 0.000 0.000 0.172 360 K C -2.867 173.780 176.600 0.079 0.000 1.078 360 K CA -1.618 54.745 56.287 0.127 0.000 0.875 360 K CB 0.879 33.442 32.500 0.105 0.000 1.064 360 K HN -0.043 nan 8.250 nan 0.000 0.597 361 P HA -0.018 nan 4.420 nan 0.000 0.272 361 P C 0.729 178.024 177.300 -0.008 0.000 1.230 361 P CA 0.128 63.240 63.100 0.019 0.000 0.788 361 P CB 1.118 32.822 31.700 0.006 0.000 0.949 362 G N 1.613 110.391 108.800 -0.035 0.000 2.443 362 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 362 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 362 G C 1.677 176.504 174.900 -0.122 0.000 1.131 362 G CA 0.216 45.285 45.100 -0.051 0.000 0.775 362 G HN 0.550 nan 8.290 nan 0.000 0.547 363 R N -0.570 119.793 120.500 -0.229 0.000 2.119 363 R HA -0.106 4.234 4.340 0.000 0.000 0.246 363 R C 0.503 176.422 176.300 -0.635 0.000 1.146 363 R CA 1.188 56.997 56.100 -0.484 0.000 0.962 363 R CB -0.283 29.589 30.300 -0.714 0.000 0.863 363 R HN 0.328 nan 8.270 nan 0.000 0.442 364 F N -0.029 119.826 119.950 -0.159 0.000 2.942 364 F HA 0.366 4.893 4.527 0.000 0.000 0.324 364 F C 0.902 176.658 175.800 -0.073 0.000 1.265 364 F CA -0.228 57.640 58.000 -0.220 0.000 1.255 364 F CB 1.020 39.618 39.000 -0.669 0.000 1.048 364 F HN 0.261 nan 8.300 nan 0.000 0.512 365 G N 0.080 108.927 108.800 0.079 0.000 2.179 365 G HA2 -0.087 3.873 3.960 0.000 0.000 0.257 365 G HA3 -0.087 3.873 3.960 0.000 0.000 0.257 365 G C 1.287 176.235 174.900 0.080 0.000 1.010 365 G CA 0.336 45.485 45.100 0.082 0.000 0.736 365 G HN 1.381 nan 8.290 nan 0.000 0.513 366 G N -1.543 107.300 108.800 0.070 0.000 2.148 366 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 366 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 366 G C 0.524 175.483 174.900 0.098 0.000 0.981 366 G CA 0.994 46.137 45.100 0.071 0.000 0.670 366 G HN 0.880 nan 8.290 nan 0.000 0.528 367 K N 0.098 120.581 120.400 0.139 0.000 2.258 367 K HA 0.255 4.575 4.320 0.000 0.000 0.264 367 K C 0.845 177.543 176.600 0.163 0.000 1.007 367 K CA -0.587 55.798 56.287 0.163 0.000 0.941 367 K CB 0.797 33.457 32.500 0.266 0.000 0.966 367 K HN 0.459 nan 8.250 nan 0.000 0.480 368 R N 2.176 122.751 120.500 0.126 0.000 2.296 368 R HA 0.105 4.445 4.340 0.000 0.000 0.323 368 R C -0.549 175.852 176.300 0.169 0.000 1.067 368 R CA -0.260 55.919 56.100 0.132 0.000 0.946 368 R CB -0.008 30.327 30.300 0.059 0.000 0.991 368 R HN 0.302 nan 8.270 nan 0.000 0.448 369 I N 4.363 125.075 120.570 0.237 0.000 2.301 369 I HA 0.163 4.333 4.170 0.000 0.000 0.292 369 I C -0.006 176.279 176.117 0.281 0.000 1.046 369 I CA 0.098 61.581 61.300 0.306 0.000 1.282 369 I CB 1.167 39.366 38.000 0.331 0.000 1.409 369 I HN 0.606 nan 8.210 nan 0.000 0.484 370 Q N 4.801 124.750 119.800 0.247 0.000 2.309 370 Q HA 0.507 4.847 4.340 0.000 0.000 0.264 370 Q C -0.756 175.487 176.000 0.405 0.000 1.008 370 Q CA -0.757 55.177 55.803 0.219 0.000 0.853 370 Q CB 1.530 30.215 28.738 -0.089 0.000 1.314 370 Q HN 0.495 nan 8.270 nan 0.000 0.448 371 Q N 1.574 121.567 119.800 0.322 0.000 2.259 371 Q HA 0.784 5.124 4.340 0.000 0.000 0.249 371 Q C -1.671 174.534 176.000 0.342 0.000 0.914 371 Q CA 0.022 56.011 55.803 0.309 0.000 0.904 371 Q CB 1.441 30.264 28.738 0.142 0.000 1.213 371 Q HN 0.725 nan 8.270 nan 0.000 0.428 372 A N 3.505 126.532 122.820 0.344 0.000 2.602 372 A HA 0.788 5.108 4.320 0.000 0.000 0.290 372 A C -1.577 176.138 177.584 0.217 0.000 1.114 372 A CA -0.704 51.511 52.037 0.297 0.000 0.683 372 A CB 1.221 20.461 19.000 0.399 0.000 1.281 372 A HN 0.674 nan 8.150 nan 0.000 0.416 373 I N 0.697 121.374 120.570 0.179 0.000 2.499 373 I HA 0.422 4.592 4.170 0.000 0.000 0.288 373 I C -1.378 174.824 176.117 0.142 0.000 1.048 373 I CA -0.646 60.773 61.300 0.198 0.000 1.062 373 I CB 1.930 40.068 38.000 0.230 0.000 1.238 373 I HN 0.540 nan 8.210 nan 0.000 0.426 374 L N 6.748 128.055 121.223 0.140 0.000 2.313 374 L HA 0.635 4.975 4.340 0.000 0.000 0.283 374 L C -0.114 176.695 176.870 -0.103 0.000 1.013 374 L CA 0.096 54.948 54.840 0.020 0.000 0.816 374 L CB 1.701 43.806 42.059 0.076 0.000 1.236 374 L HN 0.677 nan 8.230 nan 0.000 0.419 375 S N 5.487 120.964 115.700 -0.371 0.000 2.503 375 S HA 0.860 5.330 4.470 0.000 0.000 0.301 375 S C -0.576 173.715 174.600 -0.516 0.000 1.087 375 S CA -0.711 57.005 58.200 -0.808 0.000 1.042 375 S CB 1.214 63.349 63.200 -1.775 0.000 1.043 375 S HN 0.534 nan 8.310 nan 0.000 0.489 376 I N 1.582 121.875 120.570 -0.462 0.000 2.647 376 I HA 0.451 4.621 4.170 0.000 0.000 0.295 376 I C -0.203 175.795 176.117 -0.198 0.000 1.078 376 I CA -0.957 60.179 61.300 -0.274 0.000 1.048 376 I CB 2.324 40.153 38.000 -0.285 0.000 1.239 376 I HN 0.688 nan 8.210 nan 0.000 0.421 377 K N 4.126 124.467 120.400 -0.098 0.000 2.350 377 K HA 0.340 4.660 4.320 0.000 0.000 0.279 377 K C -0.955 175.690 176.600 0.075 0.000 1.027 377 K CA -0.319 55.954 56.287 -0.022 0.000 0.969 377 K CB 1.025 33.518 32.500 -0.012 0.000 0.954 377 K HN 0.412 nan 8.250 nan 0.000 0.474 378 V N 4.943 124.939 119.914 0.137 0.000 2.389 378 V HA 0.194 4.314 4.120 0.000 0.000 0.264 378 V C -0.098 176.061 176.094 0.107 0.000 1.049 378 V CA 0.062 62.466 62.300 0.175 0.000 0.932 378 V CB 0.279 32.266 31.823 0.274 0.000 1.011 378 V HN 0.990 nan 8.190 nan 0.000 0.475 379 S N 2.237 117.975 115.700 0.064 0.000 2.672 379 S HA 0.289 4.759 4.470 0.000 0.000 0.271 379 S C 0.839 175.426 174.600 -0.020 0.000 1.171 379 S CA 0.044 58.257 58.200 0.022 0.000 0.817 379 S CB 1.513 64.725 63.200 0.019 0.000 1.150 379 S HN 0.706 nan 8.310 nan 0.000 0.478 380 T N -0.714 113.817 114.554 -0.037 0.000 3.051 380 T HA 0.139 4.489 4.350 0.000 0.000 0.269 380 T C 0.625 175.269 174.700 -0.093 0.000 1.127 380 T CA 0.798 62.855 62.100 -0.072 0.000 1.107 380 T CB -0.511 68.315 68.868 -0.069 0.000 0.898 380 T HN 0.476 nan 8.240 nan 0.000 0.517 381 S N 1.589 117.250 115.700 -0.064 0.000 2.410 381 S HA 0.527 4.997 4.470 0.000 0.000 0.304 381 S C -0.018 174.547 174.600 -0.058 0.000 1.095 381 S CA -0.762 57.398 58.200 -0.067 0.000 1.089 381 S CB 0.511 63.686 63.200 -0.041 0.000 0.968 381 S HN 0.362 nan 8.310 nan 0.000 0.480 382 L N 2.412 123.566 121.223 -0.115 0.000 2.426 382 L HA 0.398 4.738 4.340 0.000 0.000 0.271 382 L C 1.446 178.332 176.870 0.026 0.000 1.169 382 L CA 0.238 54.979 54.840 -0.165 0.000 0.836 382 L CB 0.323 42.180 42.059 -0.336 0.000 1.112 382 L HN 0.947 nan 8.230 nan 0.000 0.465 383 G N 1.541 110.539 108.800 0.330 0.000 2.148 383 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 383 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 383 G C 0.263 175.216 174.900 0.089 0.000 0.981 383 G CA 0.351 45.584 45.100 0.222 0.000 0.670 383 G HN 0.727 nan 8.290 nan 0.000 0.528 384 E N 0.692 120.940 120.200 0.080 0.000 2.366 384 E HA 0.355 4.705 4.350 0.000 0.000 0.266 384 E C 0.657 177.251 176.600 -0.010 0.000 1.015 384 E CA 0.317 56.730 56.400 0.021 0.000 0.906 384 E CB 0.057 29.767 29.700 0.017 0.000 0.979 384 E HN 0.303 nan 8.360 nan 0.000 0.443 385 D N 3.695 124.078 120.400 -0.029 0.000 2.737 385 D HA -0.126 4.514 4.640 0.000 0.000 0.238 385 D C -2.350 173.897 176.300 -0.089 0.000 1.157 385 D CA 0.337 54.305 54.000 -0.054 0.000 0.694 385 D CB -0.127 40.643 40.800 -0.050 0.000 1.021 385 D HN 0.290 nan 8.370 nan 0.000 0.420 386 P HA 0.226 nan 4.420 nan 0.000 0.275 386 P C -0.589 176.618 177.300 -0.154 0.000 1.227 386 P CA -0.423 62.598 63.100 -0.131 0.000 0.781 386 P CB 1.517 33.156 31.700 -0.101 0.000 0.906 387 V N 4.534 124.331 119.914 -0.194 0.000 2.524 387 V HA 0.198 4.318 4.120 0.000 0.000 0.297 387 V C -0.035 175.950 176.094 -0.182 0.000 1.035 387 V CA -0.728 61.466 62.300 -0.176 0.000 0.867 387 V CB 1.745 33.474 31.823 -0.156 0.000 1.004 387 V HN 0.426 nan 8.190 nan 0.000 0.426 388 L N 4.886 125.995 121.223 -0.190 0.000 2.292 388 L HA 0.700 5.040 4.340 0.000 0.000 0.284 388 L C 0.278 177.113 176.870 -0.058 0.000 1.065 388 L CA 0.864 55.598 54.840 -0.177 0.000 0.806 388 L CB 1.684 43.521 42.059 -0.369 0.000 1.175 388 L HN 0.708 nan 8.230 nan 0.000 0.431 389 T N 4.489 119.054 114.554 0.018 0.000 2.797 389 T HA 0.551 4.901 4.350 0.000 0.000 0.279 389 T C -0.778 173.984 174.700 0.104 0.000 0.991 389 T CA -0.365 61.773 62.100 0.065 0.000 0.979 389 T CB 1.338 70.269 68.868 0.105 0.000 0.943 389 T HN 0.313 nan 8.240 nan 0.000 0.444 390 V N 6.890 126.865 119.914 0.100 0.000 2.304 390 V HA 0.344 4.464 4.120 0.000 0.000 0.278 390 V C -1.883 174.247 176.094 0.060 0.000 1.018 390 V CA -1.805 60.573 62.300 0.131 0.000 0.814 390 V CB 0.875 32.790 31.823 0.154 0.000 1.021 390 V HN 0.738 nan 8.190 nan 0.000 0.440 391 P HA 0.256 nan 4.420 nan 0.000 0.272 391 P C -2.663 174.626 177.300 -0.019 0.000 1.223 391 P CA -1.337 61.755 63.100 -0.014 0.000 0.784 391 P CB 0.352 32.018 31.700 -0.056 0.000 0.923 392 P HA 0.087 nan 4.420 nan 0.000 0.275 392 P C 0.105 177.371 177.300 -0.056 0.000 1.228 392 P CA -0.192 62.875 63.100 -0.056 0.000 0.786 392 P CB 0.516 32.178 31.700 -0.064 0.000 0.927 393 N N 0.755 119.398 118.700 -0.095 0.000 2.501 393 N HA -0.033 4.707 4.740 0.000 0.000 0.195 393 N C 1.198 176.645 175.510 -0.106 0.000 1.213 393 N CA 0.579 53.570 53.050 -0.098 0.000 0.864 393 N CB -0.508 37.762 38.487 -0.362 0.000 0.999 393 N HN 0.518 nan 8.380 nan 0.000 0.454 394 T N -4.014 110.469 114.554 -0.119 0.000 3.100 394 T HA 0.075 4.425 4.350 0.000 0.000 0.253 394 T C 1.595 176.254 174.700 -0.068 0.000 1.118 394 T CA 0.173 62.174 62.100 -0.165 0.000 1.058 394 T CB 0.234 69.004 68.868 -0.164 0.000 0.953 394 T HN 0.019 nan 8.240 nan 0.000 0.515 395 V N 1.586 121.514 119.914 0.023 0.000 3.058 395 V HA 0.256 4.376 4.120 0.000 0.000 0.233 395 V C 0.705 176.986 176.094 0.312 0.000 1.255 395 V CA 1.014 63.412 62.300 0.163 0.000 1.267 395 V CB 0.433 32.314 31.823 0.097 0.000 1.049 395 V HN 0.654 nan 8.190 nan 0.000 0.486 396 T N 0.437 115.074 114.554 0.138 0.000 2.909 396 T HA 0.603 4.953 4.350 0.000 0.000 0.289 396 T C -0.402 174.493 174.700 0.324 0.000 1.005 396 T CA -0.422 61.752 62.100 0.122 0.000 1.084 396 T CB 1.774 70.593 68.868 -0.081 0.000 0.975 396 T HN 0.132 nan 8.240 nan 0.000 0.509 397 L N 1.791 123.204 121.223 0.318 0.000 2.488 397 L HA 0.445 4.785 4.340 0.000 0.000 0.249 397 L C 0.958 177.859 176.870 0.051 0.000 1.151 397 L CA -1.145 53.783 54.840 0.147 0.000 0.806 397 L CB 0.377 42.462 42.059 0.043 0.000 1.261 397 L HN 0.883 nan 8.230 nan 0.000 0.484 398 M N 0.631 120.045 119.600 -0.311 0.000 2.226 398 M HA 0.037 4.517 4.480 0.000 0.000 0.352 398 M C 0.583 176.923 176.300 0.065 0.000 1.226 398 M CA 0.526 55.736 55.300 -0.149 0.000 0.943 398 M CB -0.050 32.425 32.600 -0.207 0.000 1.805 398 M HN 0.668 nan 8.290 nan 0.000 0.465 399 G N 3.628 112.547 108.800 0.198 0.000 2.484 399 G HA2 0.443 4.403 3.960 0.000 0.000 0.235 399 G HA3 0.443 4.403 3.960 0.000 0.000 0.235 399 G C -0.620 174.396 174.900 0.193 0.000 1.282 399 G CA 0.039 45.296 45.100 0.261 0.000 0.857 399 G HN 1.131 nan 8.290 nan 0.000 0.571 400 A N 1.663 124.478 122.820 -0.007 0.000 2.536 400 A HA 0.677 4.997 4.320 0.000 0.000 0.293 400 A C -0.207 176.889 177.584 -0.814 0.000 1.119 400 A CA -0.762 51.009 52.037 -0.443 0.000 0.654 400 A CB 0.575 19.429 19.000 -0.243 0.000 1.291 400 A HN 0.680 nan 8.150 nan 0.000 0.439 401 E N -0.711 118.950 120.200 -0.898 0.000 2.442 401 E HA 0.403 4.753 4.350 0.000 0.000 0.260 401 E C 0.474 176.991 176.600 -0.139 0.000 1.148 401 E CA 1.039 57.188 56.400 -0.418 0.000 0.976 401 E CB 0.561 30.226 29.700 -0.057 0.000 0.967 401 E HN 1.093 nan 8.360 nan 0.000 0.454 402 G N 0.143 109.036 108.800 0.155 0.000 2.490 402 G HA2 0.469 4.429 3.960 0.000 0.000 0.308 402 G HA3 0.469 4.429 3.960 0.000 0.000 0.308 402 G C -1.600 173.580 174.900 0.468 0.000 1.286 402 G CA -0.806 44.400 45.100 0.177 0.000 0.825 402 G HN 0.435 nan 8.290 nan 0.000 0.479 403 R N -0.774 119.994 120.500 0.447 0.000 2.643 403 R HA 0.548 4.888 4.340 0.000 0.000 0.269 403 R C -1.578 174.947 176.300 0.375 0.000 1.037 403 R CA -0.791 55.585 56.100 0.461 0.000 0.894 403 R CB 1.584 32.217 30.300 0.555 0.000 1.238 403 R HN 0.386 nan 8.270 nan 0.000 0.459 404 I N 5.332 126.098 120.570 0.327 0.000 2.321 404 I HA 0.341 4.511 4.170 0.000 0.000 0.291 404 I C -0.515 175.773 176.117 0.286 0.000 0.998 404 I CA -0.637 60.826 61.300 0.272 0.000 1.227 404 I CB 1.058 39.184 38.000 0.209 0.000 1.368 404 I HN 0.498 nan 8.210 nan 0.000 0.466 405 L N 5.803 127.221 121.223 0.326 0.000 2.342 405 L HA 0.605 4.945 4.340 0.000 0.000 0.271 405 L C 0.204 177.301 176.870 0.379 0.000 1.008 405 L CA -0.190 54.861 54.840 0.351 0.000 0.818 405 L CB 2.079 44.336 42.059 0.331 0.000 1.296 405 L HN 0.451 nan 8.230 nan 0.000 0.427 406 T N 1.822 116.579 114.554 0.338 0.000 2.890 406 T HA 0.620 4.970 4.350 0.000 0.000 0.295 406 T C -0.961 173.884 174.700 0.242 0.000 0.993 406 T CA -0.402 61.878 62.100 0.301 0.000 0.979 406 T CB 1.366 70.426 68.868 0.319 0.000 0.967 406 T HN 0.206 nan 8.240 nan 0.000 0.441 407 V N 3.233 123.274 119.914 0.212 0.000 2.447 407 V HA 0.771 4.891 4.120 0.000 0.000 0.292 407 V C 0.918 177.032 176.094 0.034 0.000 1.021 407 V CA 0.076 62.483 62.300 0.179 0.000 0.850 407 V CB 0.727 32.699 31.823 0.247 0.000 1.005 407 V HN 1.221 nan 8.190 nan 0.000 0.426 408 G N 5.130 113.915 108.800 -0.025 0.000 2.561 408 G HA2 -0.316 3.644 3.960 0.000 0.000 0.289 408 G HA3 -0.316 3.644 3.960 0.000 0.000 0.289 408 G C 0.892 175.701 174.900 -0.151 0.000 1.169 408 G CA 0.908 45.937 45.100 -0.119 0.000 0.980 408 G HN 1.429 nan 8.290 nan 0.000 0.550 409 T N -1.795 112.618 114.554 -0.235 0.000 3.086 409 T HA 0.567 4.917 4.350 0.000 0.000 0.250 409 T C 0.979 175.387 174.700 -0.487 0.000 1.074 409 T CA 1.189 63.110 62.100 -0.298 0.000 0.988 409 T CB 0.228 68.937 68.868 -0.266 0.000 0.988 409 T HN 0.809 nan 8.240 nan 0.000 0.530 410 S N 1.683 117.135 115.700 -0.414 0.000 2.585 410 S HA 0.493 4.963 4.470 0.000 0.000 0.277 410 S C -0.663 173.464 174.600 -0.788 0.000 1.241 410 S CA -0.733 57.144 58.200 -0.539 0.000 1.041 410 S CB 0.480 63.551 63.200 -0.215 0.000 0.987 410 S HN 0.459 nan 8.310 nan 0.000 0.512 411 H N 0.839 119.565 119.070 -0.573 0.000 2.622 411 H HA 0.605 5.161 4.556 0.000 0.000 0.363 411 H C -1.220 173.690 175.328 -0.697 0.000 1.151 411 H CA -0.532 55.261 56.048 -0.425 0.000 1.184 411 H CB 1.193 30.780 29.762 -0.292 0.000 1.643 411 H HN 0.483 nan 8.280 nan 0.000 0.531 412 F N 0.771 120.846 119.950 0.209 0.000 2.613 412 F HA 0.287 4.814 4.527 0.000 0.000 0.310 412 F C -0.641 175.288 175.800 0.216 0.000 1.085 412 F CA -1.045 57.083 58.000 0.213 0.000 0.945 412 F CB 1.934 41.046 39.000 0.186 0.000 1.298 412 F HN 0.219 nan 8.300 nan 0.000 0.455 413 L N 3.126 124.616 121.223 0.445 0.000 2.298 413 L HA 0.511 4.851 4.340 0.000 0.000 0.284 413 L C -1.357 175.764 176.870 0.419 0.000 1.013 413 L CA -0.616 54.439 54.840 0.357 0.000 0.824 413 L CB 0.648 42.850 42.059 0.237 0.000 1.221 413 L HN 0.561 nan 8.230 nan 0.000 0.418 414 Y N 4.408 124.845 120.300 0.227 0.000 2.304 414 Y HA 0.504 5.054 4.550 0.000 0.000 0.328 414 Y C -0.542 175.421 175.900 0.105 0.000 1.123 414 Y CA -0.244 57.922 58.100 0.112 0.000 1.218 414 Y CB 0.900 39.355 38.460 -0.008 0.000 1.207 414 Y HN 0.787 nan 8.280 nan 0.000 0.495 415 Q N 7.170 126.542 119.800 -0.713 0.000 2.310 415 Q HA 0.308 4.648 4.340 0.000 0.000 0.270 415 Q C -0.793 174.589 176.000 -1.030 0.000 1.025 415 Q CA -1.061 54.367 55.803 -0.625 0.000 0.772 415 Q CB 1.099 29.828 28.738 -0.015 0.000 1.253 415 Q HN 0.938 nan 8.270 nan 0.000 0.450 416 R N 2.051 121.972 120.500 -0.965 0.000 2.698 416 R HA 0.075 4.415 4.340 0.000 0.000 0.266 416 R C 0.120 176.224 176.300 -0.327 0.000 1.026 416 R CA 0.827 56.554 56.100 -0.622 0.000 1.102 416 R CB 0.319 30.402 30.300 -0.361 0.000 0.978 416 R HN 0.745 nan 8.270 nan 0.000 0.436 417 G N 2.352 111.028 108.800 -0.207 0.000 3.213 417 G HA2 0.058 4.018 3.960 0.000 0.000 0.263 417 G HA3 0.058 4.018 3.960 0.000 0.000 0.263 417 G C 0.283 175.131 174.900 -0.087 0.000 0.829 417 G CA -0.523 44.506 45.100 -0.118 0.000 1.983 417 G HN 0.674 nan 8.290 nan 0.000 0.616 418 S N 0.220 115.866 115.700 -0.089 0.000 2.489 418 S HA 0.049 4.519 4.470 0.000 0.000 0.228 418 S C 1.839 176.423 174.600 -0.028 0.000 0.995 418 S CA 0.280 58.455 58.200 -0.041 0.000 0.934 418 S CB 0.238 63.422 63.200 -0.026 0.000 0.771 418 S HN 0.527 nan 8.310 nan 0.000 0.522 419 S N 0.099 115.759 115.700 -0.067 0.000 2.448 419 S HA 0.277 4.747 4.470 0.000 0.000 0.271 419 S C 1.188 175.769 174.600 -0.033 0.000 1.145 419 S CA -0.369 57.787 58.200 -0.072 0.000 1.022 419 S CB -0.172 62.909 63.200 -0.197 0.000 1.202 419 S HN 0.431 nan 8.310 nan 0.000 0.479 420 Y N 0.136 120.469 120.300 0.055 0.000 2.509 420 Y HA 0.361 4.911 4.550 0.000 0.000 0.293 420 Y C 0.371 176.355 175.900 0.140 0.000 1.133 420 Y CA -0.303 57.845 58.100 0.080 0.000 1.283 420 Y CB -0.526 37.980 38.460 0.076 0.000 1.001 420 Y HN 0.284 nan 8.280 nan 0.000 0.555 421 F N 1.622 121.312 119.950 -0.435 0.000 2.445 421 F HA 0.337 4.864 4.527 0.000 0.000 0.359 421 F C 1.549 177.298 175.800 -0.086 0.000 1.101 421 F CA -0.617 57.272 58.000 -0.186 0.000 1.177 421 F CB 1.466 40.296 39.000 -0.284 0.000 1.110 421 F HN 0.059 nan 8.300 nan 0.000 0.522 422 S N 5.359 120.724 115.700 -0.558 0.000 2.427 422 S HA 0.266 4.736 4.470 0.000 0.000 0.224 422 S C -2.033 172.301 174.600 -0.443 0.000 1.047 422 S CA -0.064 57.908 58.200 -0.379 0.000 0.953 422 S CB -0.557 62.511 63.200 -0.220 0.000 0.824 422 S HN 0.409 nan 8.310 nan 0.000 0.502 423 P HA 0.185 nan 4.420 nan 0.000 0.266 423 P C -0.946 176.231 177.300 -0.205 0.000 1.195 423 P CA 0.137 63.004 63.100 -0.389 0.000 0.768 423 P CB 0.451 31.921 31.700 -0.383 0.000 0.838 424 A N 3.944 126.639 122.820 -0.209 0.000 2.540 424 A HA 0.208 4.528 4.320 0.000 0.000 0.239 424 A C -0.160 177.450 177.584 0.043 0.000 1.061 424 A CA 0.364 52.233 52.037 -0.280 0.000 0.758 424 A CB -0.695 17.739 19.000 -0.943 0.000 0.991 424 A HN 0.508 nan 8.150 nan 0.000 0.502 425 L N 2.214 123.460 121.223 0.040 0.000 2.334 425 L HA 0.602 4.942 4.340 0.000 0.000 0.276 425 L C -0.484 176.424 176.870 0.064 0.000 1.014 425 L CA -0.289 54.529 54.840 -0.036 0.000 0.815 425 L CB 1.633 43.549 42.059 -0.237 0.000 1.268 425 L HN 0.601 nan 8.230 nan 0.000 0.428 426 L N 3.269 124.518 121.223 0.042 0.000 2.518 426 L HA 0.392 4.732 4.340 0.000 0.000 0.262 426 L C -1.364 175.651 176.870 0.243 0.000 0.982 426 L CA -0.487 54.492 54.840 0.232 0.000 0.873 426 L CB 1.421 43.631 42.059 0.253 0.000 1.198 426 L HN 0.439 nan 8.230 nan 0.000 0.427 427 Y N 3.473 123.925 120.300 0.254 0.000 2.365 427 Y HA 0.285 4.835 4.550 0.000 0.000 0.340 427 Y C -1.972 174.102 175.900 0.289 0.000 1.016 427 Y CA -2.346 55.872 58.100 0.195 0.000 1.196 427 Y CB 0.501 39.026 38.460 0.109 0.000 1.167 427 Y HN 0.346 nan 8.280 nan 0.000 0.509 428 P HA 0.029 nan 4.420 nan 0.000 0.265 428 P C -0.524 176.926 177.300 0.249 0.000 1.193 428 P CA 0.082 63.338 63.100 0.260 0.000 0.765 428 P CB 0.511 32.306 31.700 0.158 0.000 0.823 429 M N 3.330 122.975 119.600 0.075 0.000 2.259 429 M HA 0.437 4.917 4.480 0.000 0.000 0.304 429 M C -0.956 175.359 176.300 0.025 0.000 1.019 429 M CA -0.272 55.070 55.300 0.069 0.000 0.922 429 M CB 1.694 34.309 32.600 0.025 0.000 1.600 429 M HN 0.324 nan 8.290 nan 0.000 0.433 430 T N 1.669 116.249 114.554 0.042 0.000 2.885 430 T HA 0.691 5.041 4.350 0.000 0.000 0.285 430 T C -0.905 173.718 174.700 -0.128 0.000 1.019 430 T CA -0.830 61.275 62.100 0.008 0.000 1.010 430 T CB 1.939 70.868 68.868 0.101 0.000 1.022 430 T HN 0.605 nan 8.240 nan 0.000 0.466 431 V N 2.111 121.896 119.914 -0.216 0.000 2.581 431 V HA 0.843 4.963 4.120 0.000 0.000 0.303 431 V C -0.616 175.411 176.094 -0.111 0.000 1.041 431 V CA -0.372 61.743 62.300 -0.308 0.000 0.907 431 V CB 1.951 33.356 31.823 -0.698 0.000 0.994 431 V HN 1.349 nan 8.190 nan 0.000 0.442 432 S N 5.753 121.441 115.700 -0.019 0.000 2.746 432 S HA 0.538 5.008 4.470 0.000 0.000 0.273 432 S C 0.042 174.689 174.600 0.078 0.000 1.172 432 S CA -0.494 57.721 58.200 0.024 0.000 1.116 432 S CB 0.909 64.122 63.200 0.022 0.000 1.057 432 S HN 1.077 nan 8.310 nan 0.000 0.483 433 N N 3.249 121.997 118.700 0.081 0.000 2.213 433 N HA -0.233 4.507 4.740 0.000 0.000 0.179 433 N C 0.379 176.000 175.510 0.185 0.000 0.626 433 N CA 1.988 55.096 53.050 0.097 0.000 1.436 433 N CB -1.072 37.449 38.487 0.057 0.000 1.439 433 N HN 0.759 nan 8.380 nan 0.000 0.407 434 K N 1.416 121.898 120.400 0.136 0.000 2.358 434 K HA 0.175 4.495 4.320 0.000 0.000 0.200 434 K C 0.364 177.059 176.600 0.158 0.000 1.030 434 K CA 0.512 56.841 56.287 0.071 0.000 1.097 434 K CB 0.850 33.315 32.500 -0.059 0.000 0.862 434 K HN 0.662 nan 8.250 nan 0.000 0.534 435 T N -1.830 112.884 114.554 0.267 0.000 2.942 435 T HA 0.779 5.130 4.350 0.000 0.000 0.289 435 T C -0.436 174.432 174.700 0.279 0.000 1.044 435 T CA -1.013 61.240 62.100 0.254 0.000 1.023 435 T CB 2.181 71.114 68.868 0.107 0.000 1.123 435 T HN 0.020 nan 8.240 nan 0.000 0.512 436 A N 0.664 123.603 122.820 0.199 0.000 2.423 436 A HA 0.815 5.135 4.320 0.000 0.000 0.304 436 A C -0.278 177.300 177.584 -0.010 0.000 1.104 436 A CA -0.889 51.167 52.037 0.031 0.000 0.757 436 A CB 1.619 20.625 19.000 0.009 0.000 1.313 436 A HN 0.886 nan 8.150 nan 0.000 0.423 437 T N 1.650 116.166 114.554 -0.065 0.000 2.848 437 T HA 0.578 4.928 4.350 0.000 0.000 0.285 437 T C -0.591 173.981 174.700 -0.213 0.000 0.995 437 T CA -0.181 61.837 62.100 -0.136 0.000 0.970 437 T CB 0.707 69.492 68.868 -0.139 0.000 0.976 437 T HN 0.471 nan 8.240 nan 0.000 0.441 438 L N 3.403 124.467 121.223 -0.266 0.000 2.334 438 L HA 0.647 4.987 4.340 0.000 0.000 0.272 438 L C 0.162 176.803 176.870 -0.383 0.000 1.020 438 L CA -1.097 53.629 54.840 -0.191 0.000 0.812 438 L CB 1.328 43.311 42.059 -0.127 0.000 1.264 438 L HN 0.595 nan 8.230 nan 0.000 0.439 439 H N -0.220 118.919 119.070 0.114 0.000 2.864 439 H HA 0.310 4.866 4.556 0.000 0.000 0.354 439 H C -0.616 174.795 175.328 0.138 0.000 1.208 439 H CA -0.944 55.158 56.048 0.090 0.000 1.191 439 H CB 1.889 31.667 29.762 0.027 0.000 1.889 439 H HN 0.458 nan 8.280 nan 0.000 0.574 440 S N 3.599 119.417 115.700 0.195 0.000 2.593 440 S HA 0.013 4.483 4.470 0.000 0.000 0.300 440 S C -2.031 172.506 174.600 -0.105 0.000 1.267 440 S CA -0.663 57.584 58.200 0.078 0.000 1.065 440 S CB -0.052 63.172 63.200 0.040 0.000 0.807 440 S HN 0.359 nan 8.310 nan 0.000 0.499 441 P HA 0.235 nan 4.420 nan 0.000 0.277 441 P C -0.995 176.051 177.300 -0.424 0.000 1.240 441 P CA -0.520 62.290 63.100 -0.483 0.000 0.798 441 P CB 0.397 31.458 31.700 -1.066 0.000 0.979 442 Y N 0.339 120.498 120.300 -0.234 0.000 2.346 442 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 442 Y C 1.486 177.111 175.900 -0.457 0.000 1.178 442 Y CA 0.751 58.664 58.100 -0.311 0.000 1.331 442 Y CB 0.521 38.860 38.460 -0.202 0.000 1.253 442 Y HN 0.337 nan 8.280 nan 0.000 0.529 443 T N -0.210 114.062 114.554 -0.469 0.000 2.900 443 T HA 0.682 5.032 4.350 0.000 0.000 0.295 443 T C -1.184 173.098 174.700 -0.697 0.000 1.044 443 T CA -0.900 60.988 62.100 -0.352 0.000 0.995 443 T CB 0.908 69.764 68.868 -0.020 0.000 1.072 443 T HN 0.256 nan 8.240 nan 0.000 0.473 444 F N 2.343 122.284 119.950 -0.014 0.000 2.443 444 F HA 0.448 4.975 4.527 0.000 0.000 0.369 444 F C 1.388 177.191 175.800 0.005 0.000 1.090 444 F CA -1.324 56.675 58.000 -0.002 0.000 1.129 444 F CB 0.813 39.794 39.000 -0.031 0.000 1.367 444 F HN 0.611 nan 8.300 nan 0.000 0.465 445 N N 2.229 120.986 118.700 0.095 0.000 2.192 445 N HA -0.221 4.519 4.740 0.000 0.000 0.188 445 N C 1.914 177.497 175.510 0.121 0.000 1.013 445 N CA 1.747 54.848 53.050 0.084 0.000 0.863 445 N CB 0.229 38.777 38.487 0.102 0.000 0.990 445 N HN 0.634 nan 8.380 nan 0.000 0.430 446 A N -1.241 121.707 122.820 0.213 0.000 2.123 446 A HA 0.090 4.410 4.320 0.000 0.000 0.214 446 A C 0.560 178.329 177.584 0.308 0.000 1.152 446 A CA -0.059 52.137 52.037 0.265 0.000 0.728 446 A CB -0.347 18.840 19.000 0.312 0.000 0.814 446 A HN 0.317 nan 8.150 nan 0.000 0.464 447 F N 3.311 123.216 119.950 -0.074 0.000 2.626 447 F HA 0.282 4.809 4.527 0.000 0.000 0.353 447 F C 0.998 176.641 175.800 -0.263 0.000 1.230 447 F CA -0.634 57.043 58.000 -0.538 0.000 1.298 447 F CB -0.820 37.518 39.000 -1.103 0.000 1.670 447 F HN 0.163 nan 8.300 nan 0.000 0.633 448 T N 2.190 116.849 114.554 0.176 0.000 2.849 448 T HA 0.682 5.032 4.350 0.000 0.000 0.276 448 T C 0.012 174.777 174.700 0.107 0.000 0.971 448 T CA -0.951 61.191 62.100 0.070 0.000 0.949 448 T CB 1.911 70.800 68.868 0.035 0.000 1.093 448 T HN 0.520 nan 8.240 nan 0.000 0.545 449 R N -0.065 120.457 120.500 0.037 0.000 2.740 449 R HA 0.514 4.854 4.340 0.000 0.000 0.273 449 R C -3.498 172.826 176.300 0.039 0.000 0.998 449 R CA -2.320 53.812 56.100 0.053 0.000 0.900 449 R CB 0.712 31.027 30.300 0.024 0.000 1.223 449 R HN 0.490 nan 8.270 nan 0.000 0.466 450 P HA 0.364 nan 4.420 nan 0.000 0.275 450 P C -0.454 176.873 177.300 0.046 0.000 1.228 450 P CA 0.014 63.144 63.100 0.051 0.000 0.786 450 P CB 1.305 33.044 31.700 0.065 0.000 0.927 451 G N 0.554 109.378 108.800 0.040 0.000 2.698 451 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 451 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 451 G C -0.873 174.049 174.900 0.037 0.000 1.437 451 G CA -0.600 44.522 45.100 0.038 0.000 0.852 451 G HN 0.559 nan 8.290 nan 0.000 0.499 452 S N 0.094 115.814 115.700 0.034 0.000 2.580 452 S HA 0.522 4.992 4.470 0.000 0.000 0.274 452 S C 0.892 175.510 174.600 0.031 0.000 1.329 452 S CA -0.646 57.572 58.200 0.029 0.000 1.036 452 S CB 0.730 63.944 63.200 0.022 0.000 0.919 452 S HN 1.166 nan 8.310 nan 0.000 0.515 453 I N -0.691 119.896 120.570 0.029 0.000 2.872 453 I HA 0.236 4.406 4.170 0.000 0.000 0.291 453 I C -1.619 174.517 176.117 0.032 0.000 1.216 453 I CA -1.603 59.716 61.300 0.032 0.000 1.424 453 I CB -0.159 37.857 38.000 0.027 0.000 1.351 453 I HN 0.476 nan 8.210 nan 0.000 0.592 454 P HA 0.217 nan 4.420 nan 0.000 0.249 454 P C -0.168 177.173 177.300 0.067 0.000 1.544 454 P CA -0.085 63.045 63.100 0.050 0.000 0.932 454 P CB -0.243 31.489 31.700 0.052 0.000 1.524 455 c N 1.261 119.900 118.600 0.065 0.000 2.422 455 c HA 0.183 4.753 4.570 0.000 0.000 0.301 455 c C 1.158 175.279 174.090 0.052 0.000 1.444 455 c CA -0.599 55.778 56.329 0.079 0.000 1.771 455 c CB -1.173 41.386 42.510 0.083 0.000 2.834 455 c HN 0.387 nan 8.230 nan 0.000 0.545 456 Q N 1.013 120.840 119.800 0.045 0.000 2.407 456 Q HA 0.385 4.725 4.340 0.000 0.000 0.214 456 Q C 1.247 177.261 176.000 0.023 0.000 1.043 456 Q CA 0.567 56.390 55.803 0.034 0.000 0.983 456 Q CB 0.553 29.310 28.738 0.033 0.000 1.211 456 Q HN 0.244 nan 8.270 nan 0.000 0.564 457 A N 1.512 124.344 122.820 0.020 0.000 1.958 457 A HA -0.235 4.085 4.320 0.000 0.000 0.221 457 A C 1.983 179.568 177.584 0.001 0.000 1.178 457 A CA 2.586 54.628 52.037 0.008 0.000 0.642 457 A CB -0.948 18.067 19.000 0.024 0.000 0.816 457 A HN 0.894 nan 8.150 nan 0.000 0.453 458 S N -0.723 114.988 115.700 0.018 0.000 2.631 458 S HA 0.565 5.035 4.470 0.000 0.000 0.217 458 S C 0.786 175.404 174.600 0.030 0.000 0.958 458 S CA 0.223 58.437 58.200 0.023 0.000 0.920 458 S CB -0.713 62.505 63.200 0.029 0.000 0.776 458 S HN 0.921 nan 8.310 nan 0.000 0.517 459 A N 2.518 125.358 122.820 0.035 0.000 2.531 459 A HA 0.426 4.746 4.320 0.000 0.000 0.236 459 A C 1.223 178.857 177.584 0.084 0.000 1.062 459 A CA -0.207 51.870 52.037 0.066 0.000 0.760 459 A CB 0.119 19.175 19.000 0.094 0.000 0.995 459 A HN 0.767 nan 8.150 nan 0.000 0.501 460 R N 0.076 120.637 120.500 0.102 0.000 2.541 460 R HA 0.311 4.651 4.340 0.000 0.000 0.332 460 R C -0.556 175.821 176.300 0.129 0.000 0.951 460 R CA -0.078 56.097 56.100 0.124 0.000 1.136 460 R CB -0.400 29.951 30.300 0.086 0.000 1.449 460 R HN 0.479 nan 8.270 nan 0.000 0.531 461 c N 1.845 120.498 118.600 0.088 0.000 2.614 461 c HA 0.596 5.166 4.570 0.000 0.000 0.320 461 c C -2.544 171.413 174.090 -0.221 0.000 1.200 461 c CA -1.978 54.344 56.329 -0.011 0.000 1.700 461 c CB 2.338 44.859 42.510 0.017 0.000 2.275 461 c HN 0.178 nan 8.230 nan 0.000 0.492 462 P HA 0.269 nan 4.420 nan 0.000 0.268 462 P C -0.751 176.247 177.300 -0.503 0.000 1.204 462 P CA 0.611 63.021 63.100 -1.149 0.000 0.768 462 P CB 0.338 31.578 31.700 -0.767 0.000 0.842 463 N N -0.311 118.192 118.700 -0.329 0.000 3.046 463 N HA 0.359 5.099 4.740 0.000 0.000 0.243 463 N C -1.642 173.912 175.510 0.073 0.000 1.452 463 N CA -0.671 52.348 53.050 -0.051 0.000 0.882 463 N CB 1.185 39.693 38.487 0.034 0.000 1.425 463 N HN 0.173 nan 8.380 nan 0.000 0.517 464 S N 0.454 116.178 115.700 0.040 0.000 2.442 464 S HA 0.809 5.279 4.470 0.000 0.000 0.297 464 S C -0.774 173.850 174.600 0.040 0.000 1.131 464 S CA -0.280 57.947 58.200 0.045 0.000 1.092 464 S CB -0.773 62.435 63.200 0.015 0.000 0.998 464 S HN 0.620 nan 8.310 nan 0.000 0.478 465 c N 1.901 120.524 118.600 0.038 0.000 3.231 465 c HA 0.733 5.303 4.570 0.000 0.000 0.343 465 c C -1.400 172.692 174.090 0.004 0.000 1.349 465 c CA -0.830 55.508 56.329 0.015 0.000 1.209 465 c CB 0.352 42.884 42.510 0.037 0.000 1.475 465 c HN 0.543 nan 8.230 nan 0.000 0.460 466 V N 1.527 121.430 119.914 -0.018 0.000 2.516 466 V HA 0.713 4.833 4.120 0.000 0.000 0.271 466 V C 0.175 176.270 176.094 0.001 0.000 0.992 466 V CA 0.769 63.067 62.300 -0.003 0.000 0.857 466 V CB 0.461 32.259 31.823 -0.042 0.000 1.047 466 V HN 1.338 nan 8.190 nan 0.000 0.455 467 T N 2.194 116.760 114.554 0.021 0.000 2.597 467 T HA 0.849 5.199 4.350 0.000 0.000 0.247 467 T C 0.450 175.172 174.700 0.037 0.000 0.894 467 T CA 1.014 63.133 62.100 0.031 0.000 1.250 467 T CB 1.161 70.044 68.868 0.026 0.000 1.600 467 T HN 1.936 nan 8.240 nan 0.000 0.456 468 G N -0.068 108.755 108.800 0.039 0.000 2.693 468 G HA2 0.139 4.099 3.960 0.000 0.000 0.226 468 G HA3 0.139 4.099 3.960 0.000 0.000 0.226 468 G C -0.451 174.486 174.900 0.061 0.000 1.354 468 G CA 0.040 45.159 45.100 0.031 0.000 0.873 468 G HN 1.703 nan 8.290 nan 0.000 0.562 469 V N -1.114 118.823 119.914 0.038 0.000 3.147 469 V HA 0.607 4.727 4.120 0.000 0.000 0.299 469 V C -1.133 174.927 176.094 -0.055 0.000 1.302 469 V CA -0.586 61.750 62.300 0.060 0.000 1.015 469 V CB 1.908 33.821 31.823 0.149 0.000 1.086 469 V HN 1.788 nan 8.190 nan 0.000 0.437 470 Y N 4.375 124.402 120.300 -0.455 0.000 2.480 470 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 470 Y C 0.478 176.272 175.900 -0.177 0.000 1.031 470 Y CA 0.628 58.467 58.100 -0.436 0.000 1.295 470 Y CB 0.835 38.690 38.460 -1.008 0.000 1.162 470 Y HN 0.780 nan 8.280 nan 0.000 0.523 471 T N 3.090 117.541 114.554 -0.171 0.000 3.262 471 T HA 0.274 4.624 4.350 0.000 0.000 0.336 471 T C -1.200 173.199 174.700 -0.501 0.000 0.911 471 T CA -1.078 60.987 62.100 -0.059 0.000 1.154 471 T CB -0.014 68.929 68.868 0.124 0.000 1.007 471 T HN 0.588 nan 8.240 nan 0.000 0.488 472 D N 2.478 122.455 120.400 -0.705 0.000 2.329 472 D HA 0.570 5.210 4.640 0.000 0.000 0.246 472 D C -2.622 173.318 176.300 -0.598 0.000 1.111 472 D CA -2.057 51.175 54.000 -1.280 0.000 0.941 472 D CB 0.873 41.024 40.800 -1.081 0.000 1.169 472 D HN 0.320 nan 8.370 nan 0.000 0.441 473 P HA 0.206 nan 4.420 nan 0.000 0.306 473 P C -1.724 175.438 177.300 -0.229 0.000 1.385 473 P CA -0.705 62.169 63.100 -0.377 0.000 0.915 473 P CB 0.686 31.954 31.700 -0.720 0.000 1.013 474 Y N 5.644 125.869 120.300 -0.124 0.000 2.341 474 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 474 Y C -2.231 173.593 175.900 -0.127 0.000 0.997 474 Y CA -2.499 55.573 58.100 -0.047 0.000 1.149 474 Y CB 1.109 39.645 38.460 0.127 0.000 1.171 474 Y HN 0.279 nan 8.280 nan 0.000 0.494 475 P HA -0.064 nan 4.420 nan 0.000 0.258 475 P C -0.303 176.873 177.300 -0.206 0.000 1.187 475 P CA 0.616 63.347 63.100 -0.615 0.000 0.767 475 P CB 0.819 32.102 31.700 -0.696 0.000 0.770 476 L N 5.105 126.245 121.223 -0.139 0.000 2.586 476 L HA 0.390 4.730 4.340 0.000 0.000 0.204 476 L C 0.259 177.149 176.870 0.033 0.000 1.053 476 L CA 0.989 55.863 54.840 0.058 0.000 0.856 476 L CB 0.289 42.373 42.059 0.042 0.000 1.192 476 L HN 0.144 nan 8.230 nan 0.000 0.484 477 I N 0.189 120.655 120.570 -0.172 0.000 2.404 477 I HA 0.338 4.508 4.170 0.000 0.000 0.293 477 I C -1.173 174.790 176.117 -0.257 0.000 0.992 477 I CA -0.506 60.706 61.300 -0.147 0.000 1.149 477 I CB 1.529 39.383 38.000 -0.244 0.000 1.315 477 I HN -0.106 nan 8.210 nan 0.000 0.446 478 F N 3.913 123.766 119.950 -0.162 0.000 2.611 478 F HA 0.522 5.049 4.527 0.000 0.000 0.324 478 F C -0.143 175.579 175.800 -0.129 0.000 1.061 478 F CA -0.803 57.127 58.000 -0.116 0.000 0.954 478 F CB 1.022 40.022 39.000 0.000 0.000 1.301 478 F HN 0.188 nan 8.300 nan 0.000 0.482 479 Y N 0.656 121.066 120.300 0.182 0.000 2.295 479 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 479 Y C 1.742 177.649 175.900 0.011 0.000 1.311 479 Y CA -0.312 57.837 58.100 0.082 0.000 1.430 479 Y CB 0.615 39.117 38.460 0.070 0.000 1.339 479 Y HN 0.444 nan 8.280 nan 0.000 0.552 480 R N 0.251 120.841 120.500 0.151 0.000 2.120 480 R HA -0.166 4.174 4.340 0.000 0.000 0.234 480 R C 0.836 176.986 176.300 -0.250 0.000 1.123 480 R CA 1.576 57.645 56.100 -0.051 0.000 0.975 480 R CB -0.363 29.931 30.300 -0.010 0.000 0.866 480 R HN 0.730 nan 8.270 nan 0.000 0.446 481 N N -0.431 118.215 118.700 -0.091 0.000 2.434 481 N HA -0.070 4.670 4.740 0.000 0.000 0.196 481 N C -0.424 175.104 175.510 0.030 0.000 1.183 481 N CA 0.205 53.208 53.050 -0.078 0.000 0.849 481 N CB -0.010 38.489 38.487 0.021 0.000 0.992 481 N HN 0.217 nan 8.380 nan 0.000 0.460 482 H N -3.478 115.720 119.070 0.214 0.000 3.428 482 H HA -0.144 4.412 4.556 0.000 0.000 0.204 482 H C -0.656 174.933 175.328 0.436 0.000 1.078 482 H CA 1.182 57.394 56.048 0.272 0.000 1.183 482 H CB -2.357 27.483 29.762 0.131 0.000 1.132 482 H HN 0.326 nan 8.280 nan 0.000 0.323 483 T N 2.351 117.193 114.554 0.479 0.000 2.907 483 T HA 0.331 4.681 4.350 0.000 0.000 0.298 483 T C 0.860 175.787 174.700 0.379 0.000 1.017 483 T CA -0.597 61.797 62.100 0.491 0.000 1.118 483 T CB 1.319 70.463 68.868 0.459 0.000 0.948 483 T HN 0.142 nan 8.240 nan 0.000 0.531 484 L N 3.957 125.226 121.223 0.076 0.000 2.416 484 L HA 0.297 4.637 4.340 0.000 0.000 0.272 484 L C 1.105 177.719 176.870 -0.427 0.000 1.161 484 L CA 0.520 54.987 54.840 -0.621 0.000 0.845 484 L CB 0.343 41.711 42.059 -1.153 0.000 1.119 484 L HN 0.612 nan 8.230 nan 0.000 0.464 485 R N 2.978 123.179 120.500 -0.498 0.000 2.167 485 R HA 0.412 4.752 4.340 0.000 0.000 0.195 485 R C 0.275 176.474 176.300 -0.169 0.000 1.027 485 R CA 0.264 56.149 56.100 -0.359 0.000 1.114 485 R CB 0.366 30.333 30.300 -0.555 0.000 1.075 485 R HN 0.784 nan 8.270 nan 0.000 0.538 486 G N 0.630 109.294 108.800 -0.226 0.000 2.672 486 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 486 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 486 G C -1.133 173.638 174.900 -0.215 0.000 1.375 486 G CA -0.423 44.630 45.100 -0.079 0.000 0.890 486 G HN 0.031 nan 8.290 nan 0.000 0.476 487 V N -1.811 117.984 119.914 -0.198 0.000 3.160 487 V HA 0.898 5.018 4.120 0.000 0.000 0.310 487 V C -1.252 174.863 176.094 0.035 0.000 1.181 487 V CA -1.303 60.854 62.300 -0.238 0.000 1.047 487 V CB 1.826 33.268 31.823 -0.636 0.000 1.068 487 V HN 0.944 nan 8.190 nan 0.000 0.441 488 F N 0.744 120.699 119.950 0.009 0.000 2.522 488 F HA 0.999 5.526 4.527 0.000 0.000 0.324 488 F C 0.205 176.095 175.800 0.151 0.000 1.077 488 F CA 0.482 58.540 58.000 0.096 0.000 0.944 488 F CB 1.857 40.893 39.000 0.060 0.000 1.175 488 F HN 1.185 nan 8.300 nan 0.000 0.468 489 G N 1.671 109.737 108.800 -1.224 0.000 2.547 489 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 489 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 489 G C -1.940 172.469 174.900 -0.819 0.000 1.471 489 G CA -0.870 43.807 45.100 -0.706 0.000 0.798 489 G HN 0.613 nan 8.290 nan 0.000 0.504 490 T N 2.035 116.388 114.554 -0.335 0.000 2.821 490 T HA 0.501 4.851 4.350 0.000 0.000 0.307 490 T C 0.630 175.268 174.700 -0.102 0.000 1.034 490 T CA -0.362 61.636 62.100 -0.170 0.000 0.953 490 T CB 0.535 69.432 68.868 0.049 0.000 0.968 490 T HN 0.688 nan 8.240 nan 0.000 0.462 491 M N 1.885 121.344 119.600 -0.236 0.000 2.368 491 M HA 0.675 5.155 4.480 0.000 0.000 0.311 491 M C -1.118 175.199 176.300 0.028 0.000 1.168 491 M CA -0.949 54.297 55.300 -0.090 0.000 1.044 491 M CB 0.628 33.058 32.600 -0.283 0.000 1.506 491 M HN 0.122 nan 8.290 nan 0.000 0.475 492 L N 2.471 123.746 121.223 0.086 0.000 2.270 492 L HA 0.245 4.585 4.340 0.000 0.000 0.286 492 L C -0.247 176.665 176.870 0.070 0.000 1.059 492 L CA 0.442 55.334 54.840 0.086 0.000 0.839 492 L CB 0.037 42.160 42.059 0.107 0.000 1.221 492 L HN 0.685 nan 8.230 nan 0.000 0.431 493 D N 2.010 122.443 120.400 0.055 0.000 2.597 493 D HA 0.108 4.748 4.640 0.000 0.000 0.228 493 D C -0.256 176.073 176.300 0.048 0.000 1.120 493 D CA 0.461 54.490 54.000 0.048 0.000 1.083 493 D CB 0.213 41.035 40.800 0.035 0.000 1.116 493 D HN 0.387 nan 8.370 nan 0.000 0.487 494 S N 1.242 116.973 115.700 0.053 0.000 2.550 494 S HA 0.223 4.693 4.470 0.000 0.000 0.270 494 S C 0.774 175.402 174.600 0.046 0.000 1.145 494 S CA -0.633 57.596 58.200 0.048 0.000 0.852 494 S CB 1.476 64.708 63.200 0.053 0.000 1.119 494 S HN 0.069 nan 8.310 nan 0.000 0.465 495 E N 1.613 121.837 120.200 0.040 0.000 2.028 495 E HA -0.001 4.349 4.350 0.000 0.000 0.190 495 E C 1.200 177.823 176.600 0.038 0.000 0.984 495 E CA 1.495 57.916 56.400 0.036 0.000 0.800 495 E CB 0.056 29.775 29.700 0.031 0.000 0.758 495 E HN 0.716 nan 8.360 nan 0.000 0.448 496 Q N -1.002 118.822 119.800 0.039 0.000 2.527 496 Q HA 0.306 4.646 4.340 0.000 0.000 0.252 496 Q C 0.285 176.314 176.000 0.049 0.000 0.827 496 Q CA 0.089 55.917 55.803 0.041 0.000 0.979 496 Q CB 0.866 29.625 28.738 0.035 0.000 1.248 496 Q HN 0.019 nan 8.270 nan 0.000 0.578 497 A N 1.374 124.223 122.820 0.049 0.000 2.371 497 A HA 0.315 4.635 4.320 0.000 0.000 0.257 497 A C -0.308 177.319 177.584 0.071 0.000 1.089 497 A CA -0.185 51.886 52.037 0.057 0.000 0.794 497 A CB 0.270 19.298 19.000 0.048 0.000 1.029 497 A HN 0.182 nan 8.150 nan 0.000 0.488 498 R N 1.391 121.944 120.500 0.089 0.000 2.609 498 R HA 0.367 4.707 4.340 0.000 0.000 0.271 498 R C -1.015 175.349 176.300 0.106 0.000 1.403 498 R CA 0.331 56.498 56.100 0.112 0.000 1.138 498 R CB -0.521 29.868 30.300 0.148 0.000 1.142 498 R HN 0.589 nan 8.270 nan 0.000 0.559 499 L N 1.089 122.365 121.223 0.089 0.000 2.341 499 L HA 0.370 4.710 4.340 0.000 0.000 0.254 499 L C -0.365 176.549 176.870 0.075 0.000 1.040 499 L CA -1.356 53.530 54.840 0.077 0.000 0.837 499 L CB 1.743 43.836 42.059 0.058 0.000 1.425 499 L HN 0.503 nan 8.230 nan 0.000 0.414 500 N N 0.079 118.821 118.700 0.069 0.000 2.556 500 N HA -0.121 4.619 4.740 0.000 0.000 0.288 500 N C -2.621 172.935 175.510 0.076 0.000 1.226 500 N CA 0.015 53.106 53.050 0.067 0.000 0.719 500 N CB -1.197 37.321 38.487 0.053 0.000 0.923 500 N HN 0.292 nan 8.380 nan 0.000 0.544 501 P HA 0.259 nan 4.420 nan 0.000 0.268 501 P C -0.655 176.710 177.300 0.109 0.000 1.204 501 P CA 0.159 63.321 63.100 0.104 0.000 0.768 501 P CB 0.788 32.560 31.700 0.119 0.000 0.842 502 A N 2.524 125.386 122.820 0.069 0.000 2.446 502 A HA 0.504 4.824 4.320 0.000 0.000 0.282 502 A C -0.292 177.278 177.584 -0.023 0.000 1.102 502 A CA -0.374 51.684 52.037 0.035 0.000 0.737 502 A CB 0.717 19.714 19.000 -0.004 0.000 1.212 502 A HN 0.346 nan 8.150 nan 0.000 0.434 503 S N 0.929 116.644 115.700 0.026 0.000 2.545 503 S HA 0.797 5.267 4.470 0.000 0.000 0.275 503 S C 0.370 174.883 174.600 -0.145 0.000 1.299 503 S CA 0.347 58.519 58.200 -0.046 0.000 1.048 503 S CB 1.283 64.647 63.200 0.273 0.000 0.938 503 S HN 1.798 nan 8.310 nan 0.000 0.496 504 A N 2.404 125.020 122.820 -0.340 0.000 2.540 504 A HA 0.698 5.018 4.320 0.000 0.000 0.291 504 A C -1.518 175.814 177.584 -0.420 0.000 1.083 504 A CA -0.662 51.139 52.037 -0.394 0.000 0.650 504 A CB 0.669 19.235 19.000 -0.723 0.000 1.292 504 A HN 0.559 nan 8.150 nan 0.000 0.435 505 V N 0.602 120.296 119.914 -0.367 0.000 2.483 505 V HA 0.710 4.830 4.120 0.000 0.000 0.295 505 V C -1.160 174.715 176.094 -0.366 0.000 1.035 505 V CA -0.119 62.097 62.300 -0.140 0.000 0.896 505 V CB 0.871 32.722 31.823 0.046 0.000 0.986 505 V HN 0.623 nan 8.190 nan 0.000 0.447 506 F N 2.768 122.681 119.950 -0.062 0.000 2.577 506 F HA 0.692 5.219 4.527 0.000 0.000 0.318 506 F C 0.077 175.953 175.800 0.128 0.000 1.065 506 F CA -1.055 56.956 58.000 0.019 0.000 0.929 506 F CB 1.791 40.822 39.000 0.051 0.000 1.237 506 F HN 0.641 nan 8.300 nan 0.000 0.468 507 D N -1.337 119.290 120.400 0.378 0.000 2.712 507 D HA 0.252 4.892 4.640 0.000 0.000 0.252 507 D C 0.947 177.415 176.300 0.281 0.000 1.123 507 D CA -0.275 53.907 54.000 0.303 0.000 1.109 507 D CB 0.153 41.017 40.800 0.106 0.000 1.313 507 D HN 0.369 nan 8.370 nan 0.000 0.629 508 S N -1.687 114.014 115.700 0.001 0.000 2.419 508 S HA -0.171 4.299 4.470 0.000 0.000 0.235 508 S C 1.505 176.010 174.600 -0.158 0.000 1.019 508 S CA 2.040 60.131 58.200 -0.181 0.000 0.982 508 S CB -1.074 62.010 63.200 -0.193 0.000 0.789 508 S HN 0.785 nan 8.310 nan 0.000 0.490 509 T N -2.278 112.186 114.554 -0.150 0.000 2.966 509 T HA 0.346 4.696 4.350 0.000 0.000 0.254 509 T C 0.671 175.347 174.700 -0.039 0.000 0.961 509 T CA 0.292 62.251 62.100 -0.235 0.000 0.915 509 T CB 0.119 68.603 68.868 -0.640 0.000 1.186 509 T HN 0.568 nan 8.240 nan 0.000 0.505 510 S N 0.382 116.098 115.700 0.027 0.000 2.751 510 S HA 0.788 5.258 4.470 0.000 0.000 0.310 510 S C -0.826 173.806 174.600 0.053 0.000 1.128 510 S CA -1.060 57.165 58.200 0.043 0.000 0.931 510 S CB 2.498 65.694 63.200 -0.007 0.000 1.177 510 S HN 0.523 nan 8.310 nan 0.000 0.530 511 R N 0.434 120.889 120.500 -0.075 0.000 2.628 511 R HA 0.569 4.909 4.340 0.000 0.000 0.288 511 R C 0.014 176.142 176.300 -0.287 0.000 0.980 511 R CA -0.389 55.507 56.100 -0.340 0.000 0.891 511 R CB 1.977 32.052 30.300 -0.375 0.000 1.188 511 R HN 0.997 nan 8.270 nan 0.000 0.450 512 S N 2.920 118.411 115.700 -0.348 0.000 2.640 512 S HA 0.220 4.690 4.470 0.000 0.000 0.262 512 S C 0.290 174.771 174.600 -0.199 0.000 1.232 512 S CA -0.740 57.343 58.200 -0.194 0.000 0.988 512 S CB 0.587 63.732 63.200 -0.092 0.000 1.034 512 S HN 0.723 nan 8.310 nan 0.000 0.569 513 R N 0.428 120.835 120.500 -0.154 0.000 2.679 513 R HA 0.257 4.597 4.340 0.000 0.000 0.268 513 R C 0.199 176.430 176.300 -0.115 0.000 1.044 513 R CA -0.074 55.928 56.100 -0.163 0.000 1.105 513 R CB -0.171 29.971 30.300 -0.263 0.000 0.989 513 R HN 0.751 nan 8.270 nan 0.000 0.447 514 I N -0.638 119.861 120.570 -0.119 0.000 2.947 514 I HA 0.506 4.676 4.170 0.000 0.000 0.314 514 I C -0.808 175.249 176.117 -0.100 0.000 1.028 514 I CA -0.831 60.399 61.300 -0.116 0.000 1.077 514 I CB 2.413 40.340 38.000 -0.122 0.000 1.274 514 I HN 0.377 nan 8.210 nan 0.000 0.485 515 T N 2.884 117.358 114.554 -0.134 0.000 2.812 515 T HA 0.532 4.882 4.350 0.000 0.000 0.282 515 T C -0.445 174.150 174.700 -0.174 0.000 0.990 515 T CA -0.597 61.348 62.100 -0.259 0.000 0.960 515 T CB 1.356 69.901 68.868 -0.538 0.000 0.948 515 T HN 0.570 nan 8.240 nan 0.000 0.438 516 R N 1.720 122.176 120.500 -0.073 0.000 2.664 516 R HA 0.560 4.900 4.340 0.000 0.000 0.286 516 R C 0.987 177.503 176.300 0.360 0.000 0.967 516 R CA -0.806 55.373 56.100 0.131 0.000 0.933 516 R CB 1.365 31.709 30.300 0.073 0.000 1.146 516 R HN 0.338 nan 8.270 nan 0.000 0.468 517 V N 0.207 120.370 119.914 0.415 0.000 2.427 517 V HA -0.108 4.013 4.120 0.000 0.000 0.248 517 V C 0.689 176.901 176.094 0.196 0.000 1.051 517 V CA 1.580 64.079 62.300 0.332 0.000 1.048 517 V CB 0.062 31.962 31.823 0.129 0.000 0.666 517 V HN 0.759 nan 8.190 nan 0.000 0.456 518 S N -1.919 113.865 115.700 0.139 0.000 2.547 518 S HA 0.298 4.768 4.470 0.000 0.000 0.270 518 S C 0.732 175.372 174.600 0.066 0.000 1.150 518 S CA 0.052 58.305 58.200 0.089 0.000 0.850 518 S CB 1.995 65.234 63.200 0.064 0.000 1.118 518 S HN 0.339 nan 8.310 nan 0.000 0.461 519 S N 1.665 117.393 115.700 0.048 0.000 2.527 519 S HA 0.203 4.673 4.470 0.000 0.000 0.222 519 S C 0.708 175.325 174.600 0.028 0.000 0.985 519 S CA 0.037 58.256 58.200 0.032 0.000 0.921 519 S CB -0.173 63.041 63.200 0.023 0.000 0.772 519 S HN 0.488 nan 8.310 nan 0.000 0.529 520 S N 1.828 117.546 115.700 0.030 0.000 2.646 520 S HA 0.471 4.941 4.470 0.000 0.000 0.276 520 S C 0.029 174.645 174.600 0.027 0.000 1.222 520 S CA -0.592 57.623 58.200 0.024 0.000 1.014 520 S CB 1.416 64.628 63.200 0.020 0.000 0.991 520 S HN 0.407 nan 8.310 nan 0.000 0.533 521 S N 1.749 117.462 115.700 0.022 0.000 2.555 521 S HA 0.160 4.630 4.470 0.000 0.000 0.293 521 S C -0.448 174.166 174.600 0.025 0.000 1.248 521 S CA -0.027 58.188 58.200 0.024 0.000 1.096 521 S CB -0.607 62.603 63.200 0.018 0.000 0.881 521 S HN 0.623 nan 8.310 nan 0.000 0.498 522 T N 6.277 120.852 114.554 0.035 0.000 2.840 522 T HA 0.291 4.641 4.350 0.000 0.000 0.287 522 T C -0.314 174.415 174.700 0.048 0.000 0.991 522 T CA -0.754 61.367 62.100 0.036 0.000 0.964 522 T CB 1.192 70.088 68.868 0.046 0.000 0.954 522 T HN 0.689 nan 8.240 nan 0.000 0.438 523 K N 2.396 122.817 120.400 0.034 0.000 2.326 523 K HA 0.613 4.933 4.320 0.000 0.000 0.275 523 K C -0.432 176.235 176.600 0.112 0.000 1.018 523 K CA -0.208 56.113 56.287 0.056 0.000 0.962 523 K CB 0.318 32.817 32.500 -0.002 0.000 0.953 523 K HN 0.759 nan 8.250 nan 0.000 0.475 524 A N 2.393 125.325 122.820 0.187 0.000 2.536 524 A HA 0.747 5.067 4.320 0.000 0.000 0.293 524 A C -1.469 176.278 177.584 0.270 0.000 1.119 524 A CA -0.227 51.961 52.037 0.251 0.000 0.654 524 A CB 0.969 20.066 19.000 0.162 0.000 1.291 524 A HN 0.840 nan 8.150 nan 0.000 0.439 525 A N -1.123 121.821 122.820 0.207 0.000 2.770 525 A HA 0.711 5.031 4.320 0.000 0.000 0.183 525 A C -0.986 176.770 177.584 0.287 0.000 1.077 525 A CA -0.202 51.944 52.037 0.181 0.000 1.468 525 A CB -0.449 18.508 19.000 -0.071 0.000 2.037 525 A HN 1.058 nan 8.150 nan 0.000 0.730 526 Y N 1.844 122.146 120.300 0.004 0.000 2.578 526 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 526 Y C 1.053 177.020 175.900 0.113 0.000 1.231 526 Y CA 0.521 58.677 58.100 0.092 0.000 1.461 526 Y CB 0.221 38.687 38.460 0.009 0.000 1.323 526 Y HN 0.621 nan 8.280 nan 0.000 0.590 527 T N -1.011 113.752 114.554 0.348 0.000 2.952 527 T HA 0.528 4.878 4.350 0.000 0.000 0.305 527 T C -0.749 174.144 174.700 0.320 0.000 1.064 527 T CA -0.904 61.349 62.100 0.256 0.000 1.008 527 T CB 1.760 70.741 68.868 0.189 0.000 1.078 527 T HN 0.618 nan 8.240 nan 0.000 0.459 528 T N 1.842 116.553 114.554 0.262 0.000 2.937 528 T HA 0.636 4.986 4.350 0.000 0.000 0.297 528 T C -0.896 173.931 174.700 0.212 0.000 0.991 528 T CA -0.403 61.879 62.100 0.304 0.000 0.990 528 T CB 0.971 70.022 68.868 0.305 0.000 0.991 528 T HN 0.760 nan 8.240 nan 0.000 0.440 529 S N 3.268 119.107 115.700 0.232 0.000 2.501 529 S HA 0.795 5.265 4.470 0.000 0.000 0.301 529 S C -0.572 174.125 174.600 0.163 0.000 1.096 529 S CA -0.710 57.629 58.200 0.231 0.000 1.063 529 S CB 1.849 65.310 63.200 0.435 0.000 1.042 529 S HN 0.797 nan 8.310 nan 0.000 0.494 530 T N 1.688 116.197 114.554 -0.074 0.000 2.991 530 T HA 0.456 4.806 4.350 0.000 0.000 0.303 530 T C -0.715 173.681 174.700 -0.506 0.000 1.015 530 T CA -0.445 61.402 62.100 -0.421 0.000 1.007 530 T CB 0.561 69.446 68.868 0.029 0.000 1.034 530 T HN 0.694 nan 8.240 nan 0.000 0.446 531 c N 3.488 121.431 118.600 -1.094 0.000 2.454 531 c HA 1.003 5.573 4.570 0.000 0.000 0.336 531 c C -0.470 173.565 174.090 -0.092 0.000 1.189 531 c CA -0.902 55.135 56.329 -0.488 0.000 1.877 531 c CB -0.136 42.179 42.510 -0.325 0.000 2.348 531 c HN 0.955 nan 8.230 nan 0.000 0.508 532 F N -0.647 119.269 119.950 -0.057 0.000 2.831 532 F HA 0.760 5.287 4.527 0.000 0.000 0.318 532 F C -1.035 174.821 175.800 0.094 0.000 1.174 532 F CA -1.217 56.807 58.000 0.040 0.000 0.918 532 F CB 1.258 40.272 39.000 0.022 0.000 1.364 532 F HN 0.522 nan 8.300 nan 0.000 0.475 533 K N 0.904 121.500 120.400 0.326 0.000 2.427 533 K HA 0.709 5.029 4.320 0.000 0.000 0.252 533 K C -2.070 174.714 176.600 0.306 0.000 0.931 533 K CA -0.844 55.567 56.287 0.206 0.000 0.793 533 K CB 2.472 35.026 32.500 0.089 0.000 1.211 533 K HN 0.689 nan 8.250 nan 0.000 0.426 534 V N 5.849 125.893 119.914 0.218 0.000 2.339 534 V HA 0.014 4.134 4.120 0.000 0.000 0.261 534 V C 1.534 177.595 176.094 -0.055 0.000 1.058 534 V CA -0.331 61.952 62.300 -0.029 0.000 0.897 534 V CB 0.505 32.289 31.823 -0.065 0.000 1.052 534 V HN 0.777 nan 8.190 nan 0.000 0.480 535 V N 3.140 123.013 119.914 -0.068 0.000 2.407 535 V HA -0.192 3.928 4.120 0.000 0.000 0.248 535 V C 2.346 178.401 176.094 -0.064 0.000 1.055 535 V CA 1.950 64.226 62.300 -0.040 0.000 1.049 535 V CB -0.638 31.175 31.823 -0.017 0.000 0.662 535 V HN 0.722 nan 8.190 nan 0.000 0.455 536 K N 2.207 122.539 120.400 -0.114 0.000 2.103 536 K HA -0.151 4.169 4.320 0.000 0.000 0.207 536 K C 1.984 178.545 176.600 -0.065 0.000 1.048 536 K CA 2.501 58.731 56.287 -0.095 0.000 0.930 536 K CB -0.940 31.480 32.500 -0.135 0.000 0.716 536 K HN 0.804 nan 8.250 nan 0.000 0.444 537 T N -3.145 111.371 114.554 -0.062 0.000 3.069 537 T HA 0.122 4.472 4.350 0.000 0.000 0.252 537 T C 0.293 174.979 174.700 -0.023 0.000 1.053 537 T CA 0.285 62.369 62.100 -0.027 0.000 0.964 537 T CB -0.367 68.504 68.868 0.004 0.000 1.005 537 T HN 0.350 nan 8.240 nan 0.000 0.532 538 N N 1.336 120.020 118.700 -0.028 0.000 2.725 538 N HA -0.172 4.568 4.740 0.000 0.000 0.251 538 N C -1.072 174.405 175.510 -0.056 0.000 1.031 538 N CA 0.710 53.742 53.050 -0.031 0.000 0.720 538 N CB -1.381 37.089 38.487 -0.028 0.000 0.930 538 N HN 0.674 nan 8.380 nan 0.000 0.543 539 K N 0.090 120.455 120.400 -0.058 0.000 2.324 539 K HA 0.420 4.740 4.320 0.000 0.000 0.253 539 K C -0.599 175.835 176.600 -0.277 0.000 0.932 539 K CA -0.723 55.444 56.287 -0.200 0.000 0.799 539 K CB 1.503 33.865 32.500 -0.230 0.000 1.154 539 K HN 0.038 nan 8.250 nan 0.000 0.425 540 T N 2.556 116.856 114.554 -0.423 0.000 2.767 540 T HA 0.379 4.729 4.350 0.000 0.000 0.288 540 T C -0.924 173.358 174.700 -0.695 0.000 0.963 540 T CA -0.269 61.588 62.100 -0.404 0.000 1.019 540 T CB 0.135 68.829 68.868 -0.289 0.000 0.923 540 T HN 0.278 nan 8.240 nan 0.000 0.468 541 Y N 0.235 120.166 120.300 -0.615 0.000 2.570 541 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 541 Y C 0.001 175.347 175.900 -0.922 0.000 1.014 541 Y CA -1.059 56.581 58.100 -0.766 0.000 1.063 541 Y CB 1.662 39.590 38.460 -0.887 0.000 1.272 541 Y HN 0.558 nan 8.280 nan 0.000 0.477 542 c N 2.922 121.179 118.600 -0.572 0.000 2.431 542 c HA 0.549 5.119 4.570 0.000 0.000 0.321 542 c C -0.736 173.156 174.090 -0.330 0.000 1.202 542 c CA -0.905 55.052 56.329 -0.620 0.000 1.398 542 c CB 0.674 42.425 42.510 -1.266 0.000 2.047 542 c HN 0.687 nan 8.230 nan 0.000 0.465 543 L N 3.172 124.331 121.223 -0.108 0.000 2.312 543 L HA 0.708 5.048 4.340 0.000 0.000 0.281 543 L C 0.132 176.996 176.870 -0.010 0.000 1.070 543 L CA 0.841 55.668 54.840 -0.022 0.000 0.805 543 L CB 1.394 43.425 42.059 -0.047 0.000 1.174 543 L HN 0.648 nan 8.230 nan 0.000 0.434 544 S N 5.802 121.536 115.700 0.056 0.000 2.652 544 S HA 0.535 5.005 4.470 0.000 0.000 0.252 544 S C -0.507 174.117 174.600 0.041 0.000 1.219 544 S CA -0.593 57.698 58.200 0.152 0.000 1.151 544 S CB -0.052 63.368 63.200 0.367 0.000 1.080 544 S HN 0.571 nan 8.310 nan 0.000 0.481 545 I N 4.029 124.597 120.570 -0.003 0.000 2.452 545 I HA 0.425 4.595 4.170 0.000 0.000 0.287 545 I C 0.475 176.619 176.117 0.045 0.000 1.079 545 I CA -0.064 61.218 61.300 -0.030 0.000 1.387 545 I CB 0.799 38.796 38.000 -0.005 0.000 1.404 545 I HN 0.616 nan 8.210 nan 0.000 0.522 546 A N 6.147 128.972 122.820 0.007 0.000 2.393 546 A HA 0.493 4.813 4.320 0.000 0.000 0.306 546 A C -0.551 177.048 177.584 0.025 0.000 1.050 546 A CA -0.721 51.343 52.037 0.046 0.000 0.724 546 A CB 0.932 19.956 19.000 0.040 0.000 1.248 546 A HN 0.706 nan 8.150 nan 0.000 0.424 547 E N 2.167 122.391 120.200 0.038 0.000 2.217 547 E HA 0.303 4.653 4.350 0.000 0.000 0.279 547 E C -0.587 176.110 176.600 0.161 0.000 1.068 547 E CA 0.011 56.414 56.400 0.005 0.000 0.882 547 E CB 0.639 30.192 29.700 -0.245 0.000 1.039 547 E HN 0.415 nan 8.360 nan 0.000 0.418 548 I N 2.083 122.772 120.570 0.199 0.000 2.603 548 I HA 0.112 4.282 4.170 0.000 0.000 0.300 548 I C 0.845 177.078 176.117 0.192 0.000 1.017 548 I CA -0.865 60.542 61.300 0.180 0.000 1.098 548 I CB 1.598 39.631 38.000 0.054 0.000 1.279 548 I HN 0.441 nan 8.210 nan 0.000 0.437 549 S N 4.517 120.249 115.700 0.054 0.000 2.573 549 S HA 0.240 4.710 4.470 0.000 0.000 0.277 549 S C -0.156 174.383 174.600 -0.102 0.000 1.346 549 S CA -0.268 57.830 58.200 -0.170 0.000 1.034 549 S CB 1.117 64.220 63.200 -0.163 0.000 0.879 549 S HN 0.701 nan 8.310 nan 0.000 0.528 550 N N -0.529 118.082 118.700 -0.150 0.000 2.509 550 N HA 0.664 5.404 4.740 0.000 0.000 0.280 550 N C -1.311 174.154 175.510 -0.076 0.000 1.306 550 N CA -0.362 52.648 53.050 -0.067 0.000 0.782 550 N CB 2.301 40.776 38.487 -0.020 0.000 1.493 550 N HN 0.962 nan 8.380 nan 0.000 0.498 551 T N -1.077 113.455 114.554 -0.036 0.000 2.907 551 T HA 0.524 4.874 4.350 0.000 0.000 0.292 551 T C 1.023 175.672 174.700 -0.086 0.000 1.043 551 T CA -0.483 61.578 62.100 -0.065 0.000 1.003 551 T CB 1.250 70.087 68.868 -0.052 0.000 1.084 551 T HN 0.537 nan 8.240 nan 0.000 0.483 552 L N -1.389 119.715 121.223 -0.199 0.000 4.596 552 L HA -0.220 4.120 4.340 0.000 0.000 0.380 552 L C -0.124 176.322 176.870 -0.708 0.000 0.745 552 L CA 1.665 56.225 54.840 -0.466 0.000 2.543 552 L CB -1.261 40.459 42.059 -0.565 0.000 0.940 552 L HN 0.747 nan 8.230 nan 0.000 0.663 553 F N 0.902 120.827 119.950 -0.041 0.000 2.449 553 F HA 0.587 5.114 4.527 0.000 0.000 0.344 553 F C 0.957 176.731 175.800 -0.044 0.000 1.180 553 F CA 0.015 57.993 58.000 -0.037 0.000 1.209 553 F CB 1.093 40.073 39.000 -0.034 0.000 1.440 553 F HN 0.209 nan 8.300 nan 0.000 0.526 554 G N 0.963 109.794 108.800 0.050 0.000 2.781 554 G HA2 -0.239 3.721 3.960 0.000 0.000 0.683 554 G HA3 -0.239 3.721 3.960 0.000 0.000 0.683 554 G C 0.531 175.401 174.900 -0.049 0.000 1.390 554 G CA -0.143 44.968 45.100 0.019 0.000 0.850 554 G HN 0.539 nan 8.290 nan 0.000 0.557 555 E N -1.002 119.148 120.200 -0.083 0.000 2.107 555 E HA 0.119 4.469 4.350 0.000 0.000 0.191 555 E C 0.402 176.697 176.600 -0.507 0.000 0.982 555 E CA 0.745 56.974 56.400 -0.285 0.000 0.809 555 E CB 0.067 29.603 29.700 -0.273 0.000 0.756 555 E HN 0.368 nan 8.360 nan 0.000 0.459 556 F N -0.518 119.402 119.950 -0.049 0.000 2.611 556 F HA 0.447 4.974 4.527 0.000 0.000 0.324 556 F C -0.648 175.106 175.800 -0.076 0.000 1.061 556 F CA -1.059 56.903 58.000 -0.065 0.000 0.954 556 F CB 1.764 40.708 39.000 -0.093 0.000 1.301 556 F HN -0.240 nan 8.300 nan 0.000 0.482 557 R N 1.462 122.052 120.500 0.150 0.000 2.514 557 R HA 0.661 5.001 4.340 0.000 0.000 0.296 557 R C -1.784 174.514 176.300 -0.003 0.000 1.012 557 R CA -0.580 55.534 56.100 0.024 0.000 0.897 557 R CB 1.313 31.613 30.300 -0.000 0.000 1.184 557 R HN 0.549 nan 8.270 nan 0.000 0.440 558 I N 4.115 124.637 120.570 -0.080 0.000 2.291 558 I HA 0.170 4.340 4.170 0.000 0.000 0.292 558 I C 0.254 176.283 176.117 -0.147 0.000 1.064 558 I CA -1.013 60.233 61.300 -0.090 0.000 1.269 558 I CB 1.327 39.279 38.000 -0.079 0.000 1.418 558 I HN 0.498 nan 8.210 nan 0.000 0.485 559 V N 5.994 125.825 119.914 -0.138 0.000 2.398 559 V HA 0.576 4.696 4.120 0.000 0.000 0.286 559 V C -2.506 173.454 176.094 -0.224 0.000 1.026 559 V CA -2.217 59.965 62.300 -0.195 0.000 0.868 559 V CB 1.289 33.016 31.823 -0.159 0.000 0.982 559 V HN 0.500 nan 8.190 nan 0.000 0.443 560 P HA 0.374 nan 4.420 nan 0.000 0.262 560 P C -0.340 176.975 177.300 0.025 0.000 1.620 560 P CA -0.225 62.738 63.100 -0.228 0.000 1.089 560 P CB 0.692 32.120 31.700 -0.453 0.000 1.601 561 L N 3.862 125.052 121.223 -0.055 0.000 2.417 561 L HA 0.385 4.725 4.340 0.000 0.000 0.268 561 L C 0.615 177.528 176.870 0.072 0.000 1.158 561 L CA -0.581 54.206 54.840 -0.087 0.000 0.819 561 L CB 0.436 42.281 42.059 -0.357 0.000 1.112 561 L HN 0.254 nan 8.230 nan 0.000 0.458 562 L N 3.610 124.913 121.223 0.134 0.000 2.431 562 L HA 0.745 5.085 4.340 0.000 0.000 0.266 562 L C -0.728 176.254 176.870 0.187 0.000 0.978 562 L CA -0.423 54.437 54.840 0.033 0.000 0.822 562 L CB 2.123 43.971 42.059 -0.351 0.000 1.310 562 L HN 0.367 nan 8.230 nan 0.000 0.409 563 V N 0.764 120.717 119.914 0.065 0.000 3.114 563 V HA 0.696 4.816 4.120 0.000 0.000 0.308 563 V C -0.953 175.067 176.094 -0.124 0.000 1.168 563 V CA -0.736 61.562 62.300 -0.004 0.000 1.015 563 V CB 1.849 33.631 31.823 -0.069 0.000 1.050 563 V HN 0.904 nan 8.190 nan 0.000 0.433 564 E N 2.102 122.176 120.200 -0.210 0.000 2.191 564 E HA 0.485 4.835 4.350 0.000 0.000 0.278 564 E C -1.134 175.207 176.600 -0.431 0.000 0.972 564 E CA -0.979 55.137 56.400 -0.475 0.000 0.804 564 E CB 1.646 31.044 29.700 -0.502 0.000 1.110 564 E HN 0.691 nan 8.360 nan 0.000 0.394 565 I N 5.805 126.099 120.570 -0.459 0.000 2.396 565 I HA 0.170 4.340 4.170 0.000 0.000 0.289 565 I C 0.202 176.124 176.117 -0.326 0.000 1.056 565 I CA -0.014 61.079 61.300 -0.345 0.000 1.365 565 I CB 0.010 37.845 38.000 -0.274 0.000 1.407 565 I HN 0.528 nan 8.210 nan 0.000 0.509 566 L N 6.133 127.077 121.223 -0.465 0.000 2.304 566 L HA 0.613 4.953 4.340 0.000 0.000 0.268 566 L C 0.082 176.762 176.870 -0.316 0.000 1.010 566 L CA -0.978 53.561 54.840 -0.501 0.000 0.813 566 L CB 1.675 43.210 42.059 -0.873 0.000 1.315 566 L HN 0.456 nan 8.230 nan 0.000 0.445 567 K N 0.470 120.781 120.400 -0.148 0.000 2.427 567 K HA 0.315 4.635 4.320 0.000 0.000 0.252 567 K C -0.078 176.534 176.600 0.020 0.000 0.931 567 K CA -0.684 55.521 56.287 -0.137 0.000 0.793 567 K CB 1.710 34.013 32.500 -0.329 0.000 1.211 567 K HN 0.522 nan 8.250 nan 0.000 0.426 568 N N 2.020 120.745 118.700 0.040 0.000 2.004 568 N HA -0.222 4.518 4.740 0.000 0.000 0.196 568 N C 0.527 176.012 175.510 -0.041 0.000 1.080 568 N CA 1.801 54.853 53.050 0.003 0.000 0.881 568 N CB -0.058 38.371 38.487 -0.097 0.000 1.073 568 N HN 0.808 nan 8.380 nan 0.000 0.439 569 D N -2.294 118.054 120.400 -0.086 0.000 1.697 569 D HA 0.069 4.709 4.640 0.000 0.000 0.521 569 D C -0.039 176.215 176.300 -0.076 0.000 1.190 569 D CA 1.004 54.962 54.000 -0.070 0.000 1.081 569 D CB 0.137 40.908 40.800 -0.048 0.000 2.624 569 D HN 0.411 nan 8.370 nan 0.000 0.313 570 G N 0.000 108.756 108.800 -0.074 0.000 5.446 570 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 570 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 570 G CA 0.000 nan 45.100 nan 0.000 0.502 570 G HN 0.000 nan 8.290 nan 0.000 0.925