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 1e8v_1_A DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV 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 3.958 3.960 -0.004 0.000 0.244 124 G C 0.000 174.751 174.900 -0.248 0.000 0.946 124 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 125 A N 0.709 123.315 122.820 -0.355 0.000 2.332 125 A HA 0.807 5.125 4.320 -0.004 0.000 0.258 125 A C -1.847 175.412 177.584 -0.542 0.000 1.087 125 A CA -0.878 50.745 52.037 -0.691 0.000 0.802 125 A CB 0.019 18.492 19.000 -0.878 0.000 1.042 125 A HN 0.201 nan 8.150 nan 0.000 0.489 126 P HA 0.440 nan 4.420 nan 0.000 0.271 126 P C -0.737 176.377 177.300 -0.310 0.000 1.216 126 P CA 0.126 63.003 63.100 -0.372 0.000 0.776 126 P CB 0.548 32.050 31.700 -0.330 0.000 0.881 127 I N 1.369 121.802 120.570 -0.228 0.000 2.722 127 I HA 0.229 4.397 4.170 -0.004 0.000 0.295 127 I C -0.177 175.836 176.117 -0.173 0.000 1.161 127 I CA -1.044 60.124 61.300 -0.220 0.000 1.032 127 I CB 1.518 39.444 38.000 -0.124 0.000 1.244 127 I HN 0.391 nan 8.210 nan 0.000 0.421 128 H N 4.142 123.182 119.070 -0.050 0.000 2.998 128 H HA 0.017 4.571 4.556 -0.003 0.000 0.353 128 H C -0.728 174.621 175.328 0.034 0.000 1.099 128 H CA 0.201 56.204 56.048 -0.075 0.000 1.393 128 H CB 0.376 30.061 29.762 -0.128 0.000 1.343 128 H HN 0.465 nan 8.280 nan 0.000 0.609 129 D N 2.665 123.200 120.400 0.225 0.000 2.449 129 D HA -0.023 4.614 4.640 -0.004 0.000 0.236 129 D C -1.199 175.221 176.300 0.201 0.000 1.149 129 D CA -1.247 52.862 54.000 0.181 0.000 0.878 129 D CB 0.276 41.173 40.800 0.162 0.000 1.198 129 D HN 0.305 nan 8.370 nan 0.000 0.446 130 P HA -0.166 nan 4.420 nan 0.000 0.218 130 P C 0.469 177.772 177.300 0.005 0.000 1.146 130 P CA 1.041 64.171 63.100 0.051 0.000 0.820 130 P CB 0.219 31.930 31.700 0.017 0.000 0.778 131 D N -2.326 118.019 120.400 -0.092 0.000 2.354 131 D HA -0.112 4.526 4.640 -0.004 0.000 0.216 131 D C 1.146 177.202 176.300 -0.407 0.000 0.970 131 D CA 1.001 54.825 54.000 -0.294 0.000 0.905 131 D CB -0.475 40.034 40.800 -0.485 0.000 0.903 131 D HN 0.299 nan 8.370 nan 0.000 0.508 132 F N 0.022 119.962 119.950 -0.016 0.000 2.717 132 F HA 0.147 4.672 4.527 -0.004 0.000 0.295 132 F C 0.858 176.660 175.800 0.002 0.000 1.117 132 F CA -0.558 57.427 58.000 -0.024 0.000 1.361 132 F CB 0.200 39.123 39.000 -0.129 0.000 1.112 132 F HN -0.217 nan 8.300 nan 0.000 0.594 133 I N 1.664 122.338 120.570 0.173 0.000 2.919 133 I HA 0.034 4.202 4.170 -0.004 0.000 0.299 133 I C 1.510 177.682 176.117 0.091 0.000 1.221 133 I CA 0.939 62.313 61.300 0.124 0.000 1.424 133 I CB -0.994 37.057 38.000 0.085 0.000 1.358 133 I HN 0.540 nan 8.210 nan 0.000 0.551 134 G N 5.070 113.925 108.800 0.092 0.000 2.194 134 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.236 134 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.236 134 G C 0.895 175.844 174.900 0.083 0.000 0.987 134 G CA 0.077 45.219 45.100 0.070 0.000 0.635 134 G HN 1.013 nan 8.290 nan 0.000 0.520 135 G N -0.485 108.388 108.800 0.122 0.000 3.277 135 G HA2 0.495 4.453 3.960 -0.004 0.000 0.243 135 G HA3 0.495 4.453 3.960 -0.004 0.000 0.243 135 G C 0.298 175.314 174.900 0.194 0.000 1.107 135 G CA 0.105 45.298 45.100 0.156 0.000 0.771 135 G HN 0.408 nan 8.290 nan 0.000 0.544 136 I N 1.015 121.673 120.570 0.147 0.000 2.339 136 I HA 0.456 4.624 4.170 -0.004 0.000 0.290 136 I C 1.238 177.449 176.117 0.157 0.000 0.994 136 I CA -0.376 61.003 61.300 0.133 0.000 1.191 136 I CB 0.531 38.547 38.000 0.026 0.000 1.343 136 I HN 0.240 nan 8.210 nan 0.000 0.458 137 G N 5.125 114.058 108.800 0.222 0.000 2.179 137 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.257 137 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.257 137 G C 0.357 175.348 174.900 0.152 0.000 1.010 137 G CA 0.125 45.366 45.100 0.235 0.000 0.736 137 G HN 0.486 nan 8.290 nan 0.000 0.513 138 K N 0.301 120.773 120.400 0.120 0.000 2.245 138 K HA 0.451 4.769 4.320 -0.004 0.000 0.234 138 K C 0.502 177.080 176.600 -0.036 0.000 1.021 138 K CA -0.827 55.464 56.287 0.006 0.000 0.898 138 K CB 0.754 33.254 32.500 -0.000 0.000 1.163 138 K HN 0.434 nan 8.250 nan 0.000 0.459 139 E N 1.732 121.790 120.200 -0.238 0.000 2.265 139 E HA 0.011 4.359 4.350 -0.004 0.000 0.272 139 E C 0.804 177.353 176.600 -0.084 0.000 1.067 139 E CA 0.002 56.169 56.400 -0.387 0.000 0.900 139 E CB 0.271 29.460 29.700 -0.852 0.000 1.017 139 E HN 0.315 nan 8.360 nan 0.000 0.431 140 L N 3.195 124.454 121.223 0.060 0.000 2.072 140 L HA -0.001 4.337 4.340 -0.004 0.000 0.205 140 L C 0.880 177.744 176.870 -0.011 0.000 1.079 140 L CA 1.083 55.947 54.840 0.039 0.000 0.752 140 L CB 0.091 42.185 42.059 0.059 0.000 0.906 140 L HN 0.513 nan 8.230 nan 0.000 0.436 141 I N -0.042 120.525 120.570 -0.005 0.000 2.468 141 I HA 0.226 4.394 4.170 -0.004 0.000 0.284 141 I C -1.128 174.990 176.117 0.001 0.000 1.038 141 I CA -0.498 60.753 61.300 -0.081 0.000 1.083 141 I CB 2.154 39.950 38.000 -0.340 0.000 1.223 141 I HN -0.335 nan 8.210 nan 0.000 0.443 142 V N 5.335 125.267 119.914 0.031 0.000 2.370 142 V HA 0.535 4.653 4.120 -0.004 0.000 0.283 142 V C -0.391 175.746 176.094 0.073 0.000 1.023 142 V CA -0.264 62.084 62.300 0.080 0.000 0.857 142 V CB 1.529 33.403 31.823 0.084 0.000 0.985 142 V HN 0.734 nan 8.190 nan 0.000 0.443 143 D N 3.489 123.937 120.400 0.080 0.000 2.812 143 D HA 0.225 4.863 4.640 -0.004 0.000 0.210 143 D C -0.371 175.990 176.300 0.102 0.000 1.260 143 D CA -0.375 53.685 54.000 0.101 0.000 0.817 143 D CB 2.018 42.904 40.800 0.143 0.000 1.694 143 D HN 0.361 nan 8.370 nan 0.000 0.530 144 N N 1.401 120.186 118.700 0.141 0.000 2.348 144 N HA 0.195 4.933 4.740 -0.004 0.000 0.183 144 N C 1.344 176.951 175.510 0.162 0.000 1.094 144 N CA 0.713 53.890 53.050 0.211 0.000 0.885 144 N CB 0.511 39.145 38.487 0.246 0.000 1.065 144 N HN 0.405 nan 8.380 nan 0.000 0.472 145 A N 0.620 123.512 122.820 0.119 0.000 1.826 145 A HA 0.126 4.444 4.320 -0.004 0.000 0.214 145 A C 1.149 178.784 177.584 0.085 0.000 1.212 145 A CA 0.591 52.684 52.037 0.092 0.000 0.605 145 A CB -0.873 18.170 19.000 0.071 0.000 0.861 145 A HN 0.189 nan 8.150 nan 0.000 0.447 146 S N 1.446 117.203 115.700 0.095 0.000 2.558 146 S HA 0.121 4.589 4.470 -0.004 0.000 0.287 146 S C -0.408 174.252 174.600 0.100 0.000 1.321 146 S CA -0.203 58.049 58.200 0.087 0.000 1.048 146 S CB 0.064 63.335 63.200 0.119 0.000 0.844 146 S HN 0.451 nan 8.310 nan 0.000 0.512 147 D N 1.489 121.925 120.400 0.059 0.000 2.350 147 D HA 0.112 4.750 4.640 -0.004 0.000 0.249 147 D C 1.367 177.740 176.300 0.122 0.000 1.119 147 D CA -0.262 53.774 54.000 0.060 0.000 0.886 147 D CB 1.082 41.894 40.800 0.021 0.000 1.195 147 D HN 0.187 nan 8.370 nan 0.000 0.437 148 V N 2.387 122.367 119.914 0.111 0.000 2.332 148 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 148 V C 2.356 178.568 176.094 0.197 0.000 1.055 148 V CA 2.392 64.787 62.300 0.159 0.000 1.038 148 V CB -0.904 30.952 31.823 0.055 0.000 0.651 148 V HN 0.747 nan 8.190 nan 0.000 0.450 149 T N -1.507 113.100 114.554 0.089 0.000 3.163 149 T HA -0.053 4.295 4.350 -0.004 0.000 0.260 149 T C 1.649 176.367 174.700 0.030 0.000 1.156 149 T CA 0.934 63.058 62.100 0.040 0.000 1.072 149 T CB -0.353 68.502 68.868 -0.022 0.000 0.937 149 T HN 0.632 nan 8.240 nan 0.000 0.528 150 S N -0.113 115.599 115.700 0.020 0.000 2.496 150 S HA 0.232 4.700 4.470 -0.004 0.000 0.224 150 S C 0.140 174.678 174.600 -0.105 0.000 0.996 150 S CA -0.647 57.492 58.200 -0.102 0.000 0.927 150 S CB -0.669 62.411 63.200 -0.200 0.000 0.774 150 S HN 0.445 nan 8.310 nan 0.000 0.524 151 F N 3.234 123.226 119.950 0.071 0.000 2.411 151 F HA 0.545 5.070 4.527 -0.003 0.000 0.350 151 F C -0.032 175.838 175.800 0.116 0.000 1.114 151 F CA -1.182 56.860 58.000 0.069 0.000 1.135 151 F CB 0.638 39.636 39.000 -0.004 0.000 1.120 151 F HN 0.264 nan 8.300 nan 0.000 0.495 152 Y N 3.094 123.431 120.300 0.062 0.000 2.553 152 Y HA 0.734 5.282 4.550 -0.003 0.000 0.347 152 Y C -3.319 172.574 175.900 -0.011 0.000 1.019 152 Y CA -4.096 54.001 58.100 -0.005 0.000 1.032 152 Y CB 0.869 39.289 38.460 -0.065 0.000 1.284 152 Y HN 0.237 nan 8.280 nan 0.000 0.466 153 P HA 0.174 nan 4.420 nan 0.000 0.278 153 P C -0.284 176.880 177.300 -0.227 0.000 1.238 153 P CA -0.145 62.863 63.100 -0.154 0.000 0.794 153 P CB 1.871 33.604 31.700 0.055 0.000 0.955 154 S N 1.860 117.402 115.700 -0.264 0.000 2.625 154 S HA 0.542 5.010 4.470 -0.004 0.000 0.262 154 S C 0.498 174.999 174.600 -0.165 0.000 1.223 154 S CA -0.655 57.428 58.200 -0.196 0.000 0.993 154 S CB -0.210 62.886 63.200 -0.174 0.000 1.051 154 S HN 0.661 nan 8.310 nan 0.000 0.562 155 A N -0.047 122.706 122.820 -0.111 0.000 2.386 155 A HA 0.532 4.849 4.320 -0.004 0.000 0.248 155 A C -0.197 177.340 177.584 -0.078 0.000 1.082 155 A CA -0.589 51.367 52.037 -0.134 0.000 0.789 155 A CB -0.705 18.273 19.000 -0.037 0.000 1.025 155 A HN 0.581 nan 8.150 nan 0.000 0.490 156 F N 1.162 121.133 119.950 0.036 0.000 2.623 156 F HA 0.060 4.585 4.527 -0.004 0.000 0.383 156 F C 1.252 177.077 175.800 0.043 0.000 1.077 156 F CA 0.856 58.879 58.000 0.039 0.000 1.268 156 F CB 0.234 39.264 39.000 0.050 0.000 1.053 156 F HN 0.449 nan 8.300 nan 0.000 0.571 157 Q N 1.907 121.860 119.800 0.255 0.000 2.235 157 Q HA 0.191 4.529 4.340 -0.004 0.000 0.250 157 Q C -0.361 175.748 176.000 0.182 0.000 0.909 157 Q CA -0.740 55.163 55.803 0.167 0.000 0.910 157 Q CB 1.514 30.330 28.738 0.129 0.000 1.223 157 Q HN 0.470 nan 8.270 nan 0.000 0.432 158 E N 2.335 122.640 120.200 0.176 0.000 2.167 158 E HA 0.215 4.563 4.350 -0.004 0.000 0.284 158 E C -1.087 175.674 176.600 0.268 0.000 1.016 158 E CA 0.018 56.538 56.400 0.200 0.000 0.817 158 E CB 0.216 29.991 29.700 0.125 0.000 1.080 158 E HN 0.630 nan 8.360 nan 0.000 0.397 159 H N 1.569 120.688 119.070 0.082 0.000 2.960 159 H HA 0.419 4.973 4.556 -0.004 0.000 0.338 159 H C -0.731 174.667 175.328 0.116 0.000 1.261 159 H CA -1.349 54.770 56.048 0.118 0.000 1.136 159 H CB 0.523 30.389 29.762 0.174 0.000 1.875 159 H HN 0.416 nan 8.280 nan 0.000 0.550 160 L N 2.183 123.413 121.223 0.011 0.000 2.700 160 L HA -0.020 4.318 4.340 -0.004 0.000 0.272 160 L C -0.024 176.728 176.870 -0.197 0.000 1.176 160 L CA 0.089 54.902 54.840 -0.044 0.000 0.961 160 L CB -0.128 42.001 42.059 0.116 0.000 1.249 160 L HN 0.620 nan 8.230 nan 0.000 0.487 161 N N 5.131 123.696 118.700 -0.226 0.000 2.399 161 N HA -0.036 4.702 4.740 -0.004 0.000 0.259 161 N C 0.386 175.803 175.510 -0.156 0.000 1.160 161 N CA -0.140 52.727 53.050 -0.305 0.000 0.946 161 N CB 0.508 38.838 38.487 -0.260 0.000 1.156 161 N HN 0.554 nan 8.380 nan 0.000 0.489 162 F N 2.816 122.644 119.950 -0.204 0.000 2.765 162 F HA 0.466 4.991 4.527 -0.003 0.000 0.302 162 F C 0.231 175.964 175.800 -0.112 0.000 1.111 162 F CA -0.549 57.401 58.000 -0.084 0.000 1.359 162 F CB -0.021 38.977 39.000 -0.004 0.000 1.097 162 F HN 0.156 nan 8.300 nan 0.000 0.577 163 I N 3.392 123.558 120.570 -0.673 0.000 2.307 163 I HA 0.317 4.485 4.170 -0.004 0.000 0.289 163 I C -2.255 173.707 176.117 -0.258 0.000 1.021 163 I CA -2.140 58.854 61.300 -0.511 0.000 1.224 163 I CB 0.792 38.338 38.000 -0.756 0.000 1.376 163 I HN -0.191 nan 8.210 nan 0.000 0.470 164 P HA 0.040 nan 4.420 nan 0.000 0.264 164 P C -0.497 176.739 177.300 -0.108 0.000 1.183 164 P CA 0.069 63.044 63.100 -0.208 0.000 0.763 164 P CB 0.662 32.115 31.700 -0.411 0.000 0.807 165 A N 5.131 127.870 122.820 -0.135 0.000 2.281 165 A HA 0.681 4.999 4.320 -0.004 0.000 0.329 165 A C -2.281 175.240 177.584 -0.105 0.000 1.122 165 A CA -1.647 50.316 52.037 -0.123 0.000 0.850 165 A CB -0.542 18.373 19.000 -0.140 0.000 1.207 165 A HN 0.378 nan 8.150 nan 0.000 0.495 166 P HA 0.186 nan 4.420 nan 0.000 0.269 166 P C 0.626 177.890 177.300 -0.060 0.000 1.215 166 P CA 0.335 63.428 63.100 -0.012 0.000 0.780 166 P CB 0.605 32.340 31.700 0.058 0.000 0.898 167 T N -3.766 110.783 114.554 -0.009 0.000 3.044 167 T HA 0.205 4.553 4.350 -0.004 0.000 0.260 167 T C 0.453 175.267 174.700 0.189 0.000 1.019 167 T CA 0.045 62.114 62.100 -0.051 0.000 0.921 167 T CB -0.491 68.347 68.868 -0.051 0.000 1.053 167 T HN 0.535 nan 8.240 nan 0.000 0.533 168 T N -2.884 111.828 114.554 0.263 0.000 2.887 168 T HA 0.654 5.002 4.350 -0.004 0.000 0.292 168 T C 1.435 176.259 174.700 0.206 0.000 1.087 168 T CA -0.149 62.100 62.100 0.248 0.000 1.009 168 T CB 1.299 70.241 68.868 0.123 0.000 1.203 168 T HN -0.028 nan 8.240 nan 0.000 0.518 169 G N 0.103 108.937 108.800 0.057 0.000 2.498 169 G HA2 0.015 3.973 3.960 -0.004 0.000 0.219 169 G HA3 0.015 3.973 3.960 -0.004 0.000 0.219 169 G C 1.155 176.047 174.900 -0.014 0.000 1.119 169 G CA 0.917 45.987 45.100 -0.050 0.000 0.766 169 G HN 1.239 nan 8.290 nan 0.000 0.552 170 S N -1.201 114.513 115.700 0.023 0.000 2.787 170 S HA 0.421 4.889 4.470 -0.004 0.000 0.255 170 S C 1.117 175.737 174.600 0.033 0.000 1.051 170 S CA 0.329 58.539 58.200 0.017 0.000 1.124 170 S CB 0.410 63.617 63.200 0.011 0.000 1.104 170 S HN 0.438 nan 8.310 nan 0.000 0.623 171 G N 1.258 110.090 108.800 0.053 0.000 2.380 171 G HA2 0.359 4.317 3.960 -0.004 0.000 0.242 171 G HA3 0.359 4.317 3.960 -0.004 0.000 0.242 171 G C -0.184 174.733 174.900 0.029 0.000 1.298 171 G CA -0.120 45.009 45.100 0.048 0.000 0.878 171 G HN 0.606 nan 8.290 nan 0.000 0.542 172 c N 4.107 122.711 118.600 0.007 0.000 2.264 172 c HA 0.712 5.279 4.570 -0.004 0.000 0.322 172 c C 0.691 174.741 174.090 -0.067 0.000 1.210 172 c CA -0.561 55.769 56.329 0.001 0.000 1.539 172 c CB -0.699 41.818 42.510 0.013 0.000 2.167 172 c HN 0.874 nan 8.230 nan 0.000 0.463 173 T N 4.520 119.014 114.554 -0.101 0.000 2.753 173 T HA 0.683 5.031 4.350 -0.004 0.000 0.297 173 T C -0.281 174.240 174.700 -0.298 0.000 0.981 173 T CA -0.496 61.438 62.100 -0.276 0.000 0.956 173 T CB 0.684 69.273 68.868 -0.465 0.000 0.936 173 T HN 0.880 nan 8.240 nan 0.000 0.463 174 R N 1.967 122.291 120.500 -0.294 0.000 2.810 174 R HA 0.550 4.888 4.340 -0.004 0.000 0.266 174 R C -0.793 175.351 176.300 -0.260 0.000 1.061 174 R CA -1.297 54.597 56.100 -0.342 0.000 0.943 174 R CB 1.067 31.122 30.300 -0.409 0.000 1.237 174 R HN 0.508 nan 8.270 nan 0.000 0.459 175 I N 0.176 120.545 120.570 -0.336 0.000 6.963 175 I HA -0.130 4.038 4.170 -0.004 0.000 0.126 175 I C -2.384 173.699 176.117 -0.056 0.000 1.830 175 I CA -0.246 60.926 61.300 -0.214 0.000 2.046 175 I CB -2.203 35.703 38.000 -0.157 0.000 3.568 175 I HN 0.507 nan 8.210 nan 0.000 0.172 176 P HA 0.353 nan 4.420 nan 0.000 0.280 176 P C -0.171 177.185 177.300 0.092 0.000 1.244 176 P CA -0.058 63.113 63.100 0.119 0.000 0.784 176 P CB 2.163 34.029 31.700 0.277 0.000 0.913 177 S N 3.006 118.736 115.700 0.050 0.000 2.557 177 S HA 0.723 5.191 4.470 -0.004 0.000 0.291 177 S C -1.709 173.064 174.600 0.289 0.000 1.116 177 S CA -0.542 57.735 58.200 0.129 0.000 0.992 177 S CB 0.275 63.512 63.200 0.062 0.000 1.028 177 S HN 0.378 nan 8.310 nan 0.000 0.484 178 F N 3.272 123.359 119.950 0.229 0.000 2.608 178 F HA 0.692 5.218 4.527 -0.003 0.000 0.309 178 F C -1.352 174.602 175.800 0.257 0.000 1.103 178 F CA -0.456 57.725 58.000 0.301 0.000 0.954 178 F CB 1.957 41.171 39.000 0.357 0.000 1.267 178 F HN 0.626 nan 8.300 nan 0.000 0.444 179 D N 5.192 125.246 120.400 -0.577 0.000 2.803 179 D HA 0.440 5.078 4.640 -0.004 0.000 0.218 179 D C -1.774 174.236 176.300 -0.483 0.000 1.245 179 D CA -0.383 53.458 54.000 -0.264 0.000 0.821 179 D CB 1.961 42.751 40.800 -0.018 0.000 1.626 179 D HN 0.740 nan 8.370 nan 0.000 0.487 180 M N 3.231 122.752 119.600 -0.132 0.000 2.204 180 M HA 0.470 4.947 4.480 -0.004 0.000 0.293 180 M C -0.952 175.381 176.300 0.056 0.000 0.994 180 M CA -0.348 54.940 55.300 -0.021 0.000 0.925 180 M CB 1.491 34.194 32.600 0.171 0.000 1.577 180 M HN 0.514 nan 8.290 nan 0.000 0.439 181 S N 3.543 119.222 115.700 -0.036 0.000 2.694 181 S HA 0.665 5.132 4.470 -0.004 0.000 0.278 181 S C 1.000 175.664 174.600 0.106 0.000 1.152 181 S CA -0.131 58.063 58.200 -0.010 0.000 1.010 181 S CB 1.198 64.285 63.200 -0.188 0.000 1.104 181 S HN 0.855 nan 8.310 nan 0.000 0.547 182 A N -0.002 122.879 122.820 0.101 0.000 2.209 182 A HA 0.135 4.453 4.320 -0.004 0.000 0.212 182 A C 1.929 179.632 177.584 0.198 0.000 1.158 182 A CA 1.459 53.593 52.037 0.163 0.000 0.742 182 A CB -1.323 17.748 19.000 0.119 0.000 0.790 182 A HN 1.058 nan 8.150 nan 0.000 0.472 183 T N -3.772 110.792 114.554 0.017 0.000 3.058 183 T HA 0.244 4.592 4.350 -0.004 0.000 0.247 183 T C 0.596 174.910 174.700 -0.644 0.000 0.987 183 T CA 0.591 62.574 62.100 -0.195 0.000 1.062 183 T CB -0.081 68.789 68.868 0.003 0.000 1.048 183 T HN 0.693 nan 8.240 nan 0.000 0.468 184 H N -0.218 118.639 119.070 -0.355 0.000 2.966 184 H HA 0.561 5.115 4.556 -0.003 0.000 0.330 184 H C -1.680 173.655 175.328 0.012 0.000 1.292 184 H CA -1.366 54.494 56.048 -0.313 0.000 1.127 184 H CB 0.778 30.423 29.762 -0.195 0.000 1.863 184 H HN 0.390 nan 8.280 nan 0.000 0.543 185 Y N -0.684 119.666 120.300 0.084 0.000 2.549 185 Y HA 0.718 5.266 4.550 -0.003 0.000 0.339 185 Y C -1.156 174.711 175.900 -0.054 0.000 1.053 185 Y CA -1.314 56.745 58.100 -0.068 0.000 1.105 185 Y CB 1.321 39.804 38.460 0.037 0.000 1.258 185 Y HN 0.713 nan 8.280 nan 0.000 0.478 186 c N 2.649 121.238 118.600 -0.017 0.000 2.547 186 c HA 0.652 5.220 4.570 -0.004 0.000 0.313 186 c C -1.338 172.825 174.090 0.121 0.000 1.191 186 c CA -0.815 55.540 56.329 0.043 0.000 1.474 186 c CB 0.521 43.028 42.510 -0.004 0.000 2.081 186 c HN 0.873 nan 8.230 nan 0.000 0.476 187 Y N 0.996 121.409 120.300 0.188 0.000 2.562 187 Y HA 0.786 5.334 4.550 -0.004 0.000 0.345 187 Y C -0.285 175.713 175.900 0.162 0.000 1.045 187 Y CA -0.152 58.147 58.100 0.331 0.000 1.028 187 Y CB 2.130 40.981 38.460 0.652 0.000 1.297 187 Y HN 0.711 nan 8.280 nan 0.000 0.463 188 T N 4.959 118.898 114.554 -1.025 0.000 2.886 188 T HA 0.478 4.826 4.350 -0.004 0.000 0.330 188 T C -2.175 172.105 174.700 -0.699 0.000 1.488 188 T CA -0.541 61.114 62.100 -0.741 0.000 1.054 188 T CB 0.713 69.383 68.868 -0.328 0.000 1.348 188 T HN 0.989 nan 8.240 nan 0.000 0.489 189 H N 2.063 120.943 119.070 -0.316 0.000 3.037 189 H HA 0.502 5.056 4.556 -0.003 0.000 0.355 189 H C -1.234 174.021 175.328 -0.122 0.000 1.263 189 H CA -0.996 54.950 56.048 -0.169 0.000 1.129 189 H CB 1.397 31.137 29.762 -0.036 0.000 1.861 189 H HN 0.549 nan 8.280 nan 0.000 0.546 190 N N 1.337 120.083 118.700 0.076 0.000 2.524 190 N HA 0.280 5.018 4.740 -0.004 0.000 0.283 190 N C -1.097 174.363 175.510 -0.083 0.000 1.142 190 N CA -0.272 52.746 53.050 -0.054 0.000 0.984 190 N CB 1.643 40.060 38.487 -0.117 0.000 1.155 190 N HN 0.355 nan 8.380 nan 0.000 0.467 191 V N 4.151 123.904 119.914 -0.268 0.000 2.638 191 V HA 0.521 4.639 4.120 -0.004 0.000 0.306 191 V C -0.235 175.656 176.094 -0.338 0.000 1.052 191 V CA -0.679 61.399 62.300 -0.370 0.000 0.885 191 V CB 1.653 33.043 31.823 -0.722 0.000 0.999 191 V HN 0.529 nan 8.190 nan 0.000 0.424 192 I N 4.520 124.993 120.570 -0.161 0.000 2.466 192 I HA 0.346 4.514 4.170 -0.004 0.000 0.289 192 I C 0.877 176.995 176.117 0.002 0.000 1.026 192 I CA -0.524 60.731 61.300 -0.074 0.000 1.078 192 I CB 2.242 40.199 38.000 -0.072 0.000 1.249 192 I HN 0.528 nan 8.210 nan 0.000 0.429 193 L N 3.397 124.657 121.223 0.061 0.000 2.017 193 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 193 L C 2.406 179.309 176.870 0.055 0.000 1.073 193 L CA 1.833 56.722 54.840 0.081 0.000 0.745 193 L CB -0.568 41.553 42.059 0.104 0.000 0.894 193 L HN 0.823 nan 8.230 nan 0.000 0.432 194 S N -1.380 114.348 115.700 0.047 0.000 2.439 194 S HA 0.308 4.776 4.470 -0.004 0.000 0.224 194 S C 0.869 175.486 174.600 0.028 0.000 1.029 194 S CA 0.246 58.468 58.200 0.037 0.000 0.946 194 S CB 0.325 63.549 63.200 0.040 0.000 0.797 194 S HN 0.467 nan 8.310 nan 0.000 0.504 195 G N -1.105 107.710 108.800 0.025 0.000 2.325 195 G HA2 0.310 4.268 3.960 -0.004 0.000 0.297 195 G HA3 0.310 4.268 3.960 -0.004 0.000 0.297 195 G C 0.027 174.941 174.900 0.023 0.000 1.448 195 G CA -0.280 44.834 45.100 0.023 0.000 0.838 195 G HN 0.126 nan 8.290 nan 0.000 0.579 196 c N 0.029 118.652 118.600 0.038 0.000 2.437 196 c HA -0.009 4.558 4.570 -0.004 0.000 0.283 196 c C 2.745 176.856 174.090 0.035 0.000 1.424 196 c CA 1.149 57.502 56.329 0.041 0.000 1.782 196 c CB -1.118 41.456 42.510 0.107 0.000 1.833 196 c HN 0.761 nan 8.230 nan 0.000 0.532 197 R N 1.255 121.783 120.500 0.047 0.000 2.100 197 R HA 0.081 4.419 4.340 -0.004 0.000 0.220 197 R C 0.707 177.053 176.300 0.077 0.000 1.091 197 R CA 0.477 56.615 56.100 0.063 0.000 0.986 197 R CB -1.125 29.209 30.300 0.057 0.000 0.888 197 R HN 0.378 nan 8.270 nan 0.000 0.444 198 D N 1.314 121.748 120.400 0.056 0.000 2.487 198 D HA -0.121 4.517 4.640 -0.004 0.000 0.243 198 D C -0.075 176.265 176.300 0.066 0.000 1.154 198 D CA 0.576 54.617 54.000 0.068 0.000 0.876 198 D CB 0.368 41.197 40.800 0.048 0.000 1.161 198 D HN 0.286 nan 8.370 nan 0.000 0.478 199 H N 2.054 121.149 119.070 0.043 0.000 2.755 199 H HA 0.037 4.591 4.556 -0.004 0.000 0.273 199 H C 1.647 177.012 175.328 0.061 0.000 1.055 199 H CA 0.484 56.559 56.048 0.045 0.000 1.191 199 H CB 0.697 30.489 29.762 0.049 0.000 1.536 199 H HN 0.446 nan 8.280 nan 0.000 0.529 200 S N -0.551 115.253 115.700 0.173 0.000 2.348 200 S HA -0.113 4.355 4.470 -0.004 0.000 0.221 200 S C 0.800 175.522 174.600 0.204 0.000 1.033 200 S CA 0.935 59.237 58.200 0.169 0.000 1.010 200 S CB 0.073 63.351 63.200 0.130 0.000 0.891 200 S HN 0.576 nan 8.310 nan 0.000 0.442 201 H N -0.197 118.894 119.070 0.035 0.000 3.064 201 H HA 0.597 5.151 4.556 -0.004 0.000 0.352 201 H C -1.035 174.303 175.328 0.018 0.000 1.260 201 H CA -0.109 55.956 56.048 0.027 0.000 1.160 201 H CB 1.701 31.487 29.762 0.039 0.000 1.879 201 H HN 0.431 nan 8.280 nan 0.000 0.544 202 S N 1.631 116.877 115.700 -0.757 0.000 2.643 202 S HA 0.536 5.004 4.470 -0.004 0.000 0.270 202 S C -1.437 172.881 174.600 -0.470 0.000 1.166 202 S CA -0.777 57.145 58.200 -0.463 0.000 0.815 202 S CB 1.744 64.772 63.200 -0.287 0.000 1.139 202 S HN 1.050 nan 8.310 nan 0.000 0.472 203 H N -0.991 117.909 119.070 -0.282 0.000 2.864 203 H HA 0.837 5.390 4.556 -0.004 0.000 0.354 203 H C -1.076 174.187 175.328 -0.108 0.000 1.208 203 H CA -1.119 54.821 56.048 -0.180 0.000 1.191 203 H CB 0.961 30.666 29.762 -0.095 0.000 1.889 203 H HN 0.531 nan 8.280 nan 0.000 0.574 204 Q N 0.577 120.363 119.800 -0.023 0.000 2.342 204 Q HA 0.197 4.535 4.340 -0.004 0.000 0.267 204 Q C -1.545 174.432 176.000 -0.038 0.000 1.038 204 Q CA -0.911 54.835 55.803 -0.094 0.000 0.832 204 Q CB 2.952 31.593 28.738 -0.161 0.000 1.323 204 Q HN 0.727 nan 8.270 nan 0.000 0.448 205 Y N 1.981 122.155 120.300 -0.210 0.000 2.323 205 Y HA 0.555 5.104 4.550 -0.003 0.000 0.331 205 Y C -1.391 174.363 175.900 -0.244 0.000 1.092 205 Y CA -0.651 57.308 58.100 -0.236 0.000 1.150 205 Y CB 0.758 38.930 38.460 -0.481 0.000 1.200 205 Y HN 0.560 nan 8.280 nan 0.000 0.472 206 L N 5.586 126.192 121.223 -1.028 0.000 2.408 206 L HA 0.859 5.197 4.340 -0.004 0.000 0.268 206 L C -1.284 175.135 176.870 -0.753 0.000 0.986 206 L CA -0.960 53.459 54.840 -0.701 0.000 0.820 206 L CB 1.859 43.679 42.059 -0.399 0.000 1.303 206 L HN 0.848 nan 8.230 nan 0.000 0.411 207 A N 4.641 127.257 122.820 -0.340 0.000 2.422 207 A HA 0.747 5.065 4.320 -0.004 0.000 0.302 207 A C -1.853 175.738 177.584 0.012 0.000 1.041 207 A CA -0.435 51.565 52.037 -0.063 0.000 0.708 207 A CB 1.950 21.123 19.000 0.289 0.000 1.257 207 A HN 0.667 nan 8.150 nan 0.000 0.414 208 L N 2.407 123.584 121.223 -0.076 0.000 2.385 208 L HA 0.890 5.228 4.340 -0.004 0.000 0.273 208 L C 0.068 176.719 176.870 -0.364 0.000 0.990 208 L CA 0.056 54.779 54.840 -0.195 0.000 0.821 208 L CB 1.929 43.893 42.059 -0.159 0.000 1.279 208 L HN 1.052 nan 8.230 nan 0.000 0.412 209 G N 3.064 111.341 108.800 -0.872 0.000 2.682 209 G HA2 0.627 4.585 3.960 -0.004 0.000 0.303 209 G HA3 0.627 4.585 3.960 -0.004 0.000 0.303 209 G C -1.701 172.688 174.900 -0.853 0.000 1.341 209 G CA -0.023 44.524 45.100 -0.922 0.000 0.784 209 G HN 0.872 nan 8.290 nan 0.000 0.497 210 V N -2.168 117.580 119.914 -0.276 0.000 2.971 210 V HA 0.747 4.865 4.120 -0.004 0.000 0.309 210 V C -0.336 175.812 176.094 0.091 0.000 1.130 210 V CA -1.088 61.203 62.300 -0.015 0.000 0.964 210 V CB 1.509 33.229 31.823 -0.171 0.000 1.029 210 V HN 0.795 nan 8.190 nan 0.000 0.427 211 L N 4.112 125.334 121.223 -0.002 0.000 2.416 211 L HA 0.595 4.933 4.340 -0.004 0.000 0.272 211 L C 0.564 177.069 176.870 -0.608 0.000 1.161 211 L CA 0.071 54.422 54.840 -0.814 0.000 0.845 211 L CB 0.627 41.532 42.059 -1.924 0.000 1.119 211 L HN 0.792 nan 8.230 nan 0.000 0.464 212 R N 1.288 121.431 120.500 -0.595 0.000 2.855 212 R HA 0.693 5.031 4.340 -0.004 0.000 0.266 212 R C -1.103 174.987 176.300 -0.349 0.000 1.034 212 R CA -0.898 54.959 56.100 -0.404 0.000 0.944 212 R CB 1.954 31.736 30.300 -0.864 0.000 1.219 212 R HN 0.579 nan 8.270 nan 0.000 0.474 213 T N -1.956 112.518 114.554 -0.133 0.000 2.893 213 T HA 0.393 4.741 4.350 -0.004 0.000 0.291 213 T C 0.382 175.230 174.700 0.245 0.000 1.028 213 T CA -0.838 61.294 62.100 0.053 0.000 0.995 213 T CB 1.772 70.615 68.868 -0.042 0.000 1.051 213 T HN 0.657 nan 8.240 nan 0.000 0.470 214 T N -0.155 114.604 114.554 0.341 0.000 2.732 214 T HA 0.539 4.887 4.350 -0.004 0.000 0.287 214 T C 1.876 176.661 174.700 0.142 0.000 0.993 214 T CA -0.318 61.949 62.100 0.279 0.000 0.966 214 T CB 0.117 69.100 68.868 0.192 0.000 1.047 214 T HN 0.911 nan 8.240 nan 0.000 0.527 215 A N 0.617 123.497 122.820 0.101 0.000 1.972 215 A HA -0.001 4.317 4.320 -0.004 0.000 0.219 215 A C 2.370 179.984 177.584 0.050 0.000 1.169 215 A CA 1.768 53.842 52.037 0.062 0.000 0.635 215 A CB -1.602 17.426 19.000 0.048 0.000 0.810 215 A HN 1.056 nan 8.150 nan 0.000 0.446 216 T N -3.828 110.761 114.554 0.058 0.000 3.194 216 T HA 0.386 4.734 4.350 -0.004 0.000 0.251 216 T C 1.316 176.048 174.700 0.053 0.000 1.132 216 T CA 0.971 63.101 62.100 0.049 0.000 1.028 216 T CB -0.266 68.631 68.868 0.049 0.000 0.976 216 T HN 1.663 nan 8.240 nan 0.000 0.535 217 G N 1.730 110.564 108.800 0.056 0.000 2.148 217 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.254 217 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.254 217 G C 0.144 175.085 174.900 0.068 0.000 0.981 217 G CA -0.166 44.959 45.100 0.041 0.000 0.670 217 G HN 0.658 nan 8.290 nan 0.000 0.528 218 R N 0.068 120.633 120.500 0.108 0.000 2.438 218 R HA 0.510 4.848 4.340 -0.004 0.000 0.287 218 R C 1.115 177.523 176.300 0.181 0.000 1.077 218 R CA -0.102 56.074 56.100 0.127 0.000 1.034 218 R CB 0.714 31.097 30.300 0.138 0.000 0.993 218 R HN 0.604 nan 8.270 nan 0.000 0.459 219 I N 0.515 121.147 120.570 0.103 0.000 2.764 219 I HA 0.510 4.677 4.170 -0.004 0.000 0.294 219 I C -0.529 175.762 176.117 0.290 0.000 1.045 219 I CA -0.266 61.113 61.300 0.132 0.000 1.340 219 I CB 0.653 38.644 38.000 -0.015 0.000 1.436 219 I HN 0.531 nan 8.210 nan 0.000 0.567 220 F N 2.382 122.340 119.950 0.014 0.000 2.623 220 F HA 0.565 5.090 4.527 -0.003 0.000 0.323 220 F C -1.869 173.895 175.800 -0.060 0.000 1.158 220 F CA -1.232 56.810 58.000 0.071 0.000 1.030 220 F CB 0.222 39.287 39.000 0.109 0.000 1.280 220 F HN 0.350 nan 8.300 nan 0.000 0.474 221 F N 2.419 122.413 119.950 0.074 0.000 2.466 221 F HA 0.351 4.876 4.527 -0.004 0.000 0.363 221 F C 0.950 176.853 175.800 0.172 0.000 1.109 221 F CA 0.016 57.917 58.000 -0.165 0.000 1.161 221 F CB 1.130 39.620 39.000 -0.851 0.000 1.117 221 F HN 0.667 nan 8.300 nan 0.000 0.539 222 S N 3.264 119.171 115.700 0.345 0.000 2.434 222 S HA 0.225 4.693 4.470 -0.004 0.000 0.318 222 S C 0.149 174.915 174.600 0.278 0.000 1.062 222 S CA -0.790 57.626 58.200 0.359 0.000 1.116 222 S CB -0.145 63.207 63.200 0.253 0.000 0.977 222 S HN 0.722 nan 8.310 nan 0.000 0.480 223 T N 3.797 118.536 114.554 0.308 0.000 2.907 223 T HA 0.377 4.725 4.350 -0.004 0.000 0.298 223 T C 1.128 175.880 174.700 0.088 0.000 1.017 223 T CA -0.517 61.688 62.100 0.175 0.000 1.118 223 T CB 0.616 69.655 68.868 0.285 0.000 0.948 223 T HN 0.584 nan 8.240 nan 0.000 0.531 224 L N 1.420 122.642 121.223 -0.001 0.000 2.388 224 L HA 0.387 4.725 4.340 -0.004 0.000 0.209 224 L C 1.170 178.045 176.870 0.009 0.000 1.061 224 L CA -0.010 54.831 54.840 0.002 0.000 0.834 224 L CB 0.085 42.121 42.059 -0.037 0.000 1.029 224 L HN 0.430 nan 8.230 nan 0.000 0.473 225 R N 0.470 120.965 120.500 -0.009 0.000 2.409 225 R HA 0.416 4.754 4.340 -0.004 0.000 0.313 225 R C -0.987 175.308 176.300 -0.008 0.000 0.953 225 R CA -0.100 55.992 56.100 -0.014 0.000 0.849 225 R CB 1.678 31.951 30.300 -0.046 0.000 1.171 225 R HN -0.175 nan 8.270 nan 0.000 0.458 226 S N 4.695 120.414 115.700 0.031 0.000 2.530 226 S HA 0.710 5.178 4.470 -0.004 0.000 0.322 226 S C -0.166 174.459 174.600 0.041 0.000 1.085 226 S CA -0.698 57.550 58.200 0.081 0.000 1.096 226 S CB 0.132 63.465 63.200 0.221 0.000 0.988 226 S HN 0.570 nan 8.310 nan 0.000 0.466 227 I N 1.020 121.534 120.570 -0.094 0.000 2.994 227 I HA 0.710 4.878 4.170 -0.004 0.000 0.306 227 I C -0.834 175.260 176.117 -0.038 0.000 1.195 227 I CA -0.792 60.477 61.300 -0.052 0.000 1.001 227 I CB 2.270 40.208 38.000 -0.104 0.000 1.244 227 I HN 0.345 nan 8.210 nan 0.000 0.437 228 S N 3.915 119.632 115.700 0.028 0.000 2.438 228 S HA 0.546 5.014 4.470 -0.004 0.000 0.316 228 S C -0.672 173.906 174.600 -0.037 0.000 1.084 228 S CA -0.437 57.808 58.200 0.074 0.000 1.107 228 S CB 1.145 64.396 63.200 0.085 0.000 0.981 228 S HN 0.517 nan 8.310 nan 0.000 0.466 229 L N 4.410 125.588 121.223 -0.075 0.000 2.259 229 L HA 0.616 4.954 4.340 -0.004 0.000 0.288 229 L C -0.967 175.863 176.870 -0.067 0.000 1.051 229 L CA 0.098 54.836 54.840 -0.170 0.000 0.824 229 L CB 0.548 42.378 42.059 -0.381 0.000 1.206 229 L HN 0.475 nan 8.230 nan 0.000 0.429 230 D N 2.919 123.286 120.400 -0.054 0.000 2.616 230 D HA 0.402 5.040 4.640 -0.004 0.000 0.238 230 D C -1.136 175.184 176.300 0.033 0.000 1.354 230 D CA -0.232 53.774 54.000 0.010 0.000 0.970 230 D CB 1.320 42.084 40.800 -0.060 0.000 1.369 230 D HN 0.659 nan 8.370 nan 0.000 0.585 231 D N -0.309 120.141 120.400 0.083 0.000 2.961 231 D HA 0.228 4.865 4.640 -0.004 0.000 0.257 231 D C 1.190 177.534 176.300 0.073 0.000 1.211 231 D CA -0.129 53.905 54.000 0.057 0.000 1.066 231 D CB -0.342 40.479 40.800 0.034 0.000 1.291 231 D HN 0.129 nan 8.370 nan 0.000 0.629 232 T N -3.273 111.296 114.554 0.025 0.000 3.118 232 T HA 0.048 4.395 4.350 -0.004 0.000 0.260 232 T C 0.505 175.228 174.700 0.039 0.000 1.139 232 T CA 0.546 62.637 62.100 -0.016 0.000 1.085 232 T CB -0.385 68.470 68.868 -0.022 0.000 0.934 232 T HN 0.361 nan 8.240 nan 0.000 0.518 233 Q N 1.215 121.079 119.800 0.106 0.000 2.226 233 Q HA 0.477 4.815 4.340 -0.004 0.000 0.256 233 Q C -0.947 175.160 176.000 0.178 0.000 0.962 233 Q CA -0.853 55.019 55.803 0.116 0.000 0.887 233 Q CB 1.088 29.862 28.738 0.060 0.000 1.282 233 Q HN 0.091 nan 8.270 nan 0.000 0.449 234 N N 1.469 120.251 118.700 0.138 0.000 2.678 234 N HA 0.117 4.855 4.740 -0.004 0.000 0.231 234 N C -1.272 174.245 175.510 0.012 0.000 1.038 234 N CA -0.238 52.859 53.050 0.077 0.000 0.932 234 N CB 0.474 39.035 38.487 0.123 0.000 1.176 234 N HN 0.339 nan 8.380 nan 0.000 0.511 235 R N 2.373 122.856 120.500 -0.029 0.000 2.340 235 R HA 0.350 4.688 4.340 -0.004 0.000 0.300 235 R C -0.170 176.103 176.300 -0.046 0.000 1.069 235 R CA -0.258 55.820 56.100 -0.037 0.000 0.984 235 R CB 0.807 31.074 30.300 -0.055 0.000 1.003 235 R HN 0.262 nan 8.270 nan 0.000 0.459 236 K N 0.393 120.789 120.400 -0.006 0.000 2.482 236 K HA 0.154 4.472 4.320 -0.004 0.000 0.257 236 K C -0.186 176.451 176.600 0.061 0.000 0.969 236 K CA -0.773 55.522 56.287 0.013 0.000 0.842 236 K CB 2.039 34.571 32.500 0.054 0.000 1.359 236 K HN 0.574 nan 8.250 nan 0.000 0.441 237 S N 0.281 116.009 115.700 0.045 0.000 3.641 237 S HA -0.179 4.288 4.470 -0.004 0.000 0.346 237 S C -0.027 174.612 174.600 0.064 0.000 1.074 237 S CA 0.335 58.587 58.200 0.087 0.000 1.026 237 S CB -1.607 61.696 63.200 0.172 0.000 0.908 237 S HN 0.560 nan 8.310 nan 0.000 0.479 238 c N 2.315 120.920 118.600 0.009 0.000 2.644 238 c HA 0.595 5.163 4.570 -0.004 0.000 0.417 238 c C 1.074 175.168 174.090 0.007 0.000 1.304 238 c CA -0.305 56.011 56.329 -0.022 0.000 2.035 238 c CB 0.691 43.169 42.510 -0.054 0.000 2.673 238 c HN 0.703 nan 8.230 nan 0.000 0.602 239 S N 0.938 116.641 115.700 0.005 0.000 2.513 239 S HA 0.760 5.228 4.470 -0.004 0.000 0.299 239 S C -0.349 174.393 174.600 0.236 0.000 1.087 239 S CA -0.577 57.707 58.200 0.140 0.000 1.012 239 S CB 1.589 64.943 63.200 0.256 0.000 1.044 239 S HN 0.757 nan 8.310 nan 0.000 0.485 240 V N 0.079 120.172 119.914 0.300 0.000 2.960 240 V HA 0.997 5.115 4.120 -0.004 0.000 0.315 240 V C -0.210 176.064 176.094 0.300 0.000 1.087 240 V CA -0.672 61.808 62.300 0.299 0.000 0.982 240 V CB 1.789 33.685 31.823 0.122 0.000 1.039 240 V HN 0.725 nan 8.190 nan 0.000 0.437 241 S N 0.934 116.772 115.700 0.231 0.000 2.536 241 S HA 0.779 5.247 4.470 -0.004 0.000 0.271 241 S C -0.480 174.162 174.600 0.070 0.000 1.134 241 S CA 0.012 58.267 58.200 0.092 0.000 0.897 241 S CB 1.675 64.840 63.200 -0.059 0.000 1.094 241 S HN 1.906 nan 8.310 nan 0.000 0.473 242 A N 3.348 126.172 122.820 0.006 0.000 2.343 242 A HA 0.611 4.929 4.320 -0.004 0.000 0.305 242 A C 0.517 178.059 177.584 -0.069 0.000 1.308 242 A CA -0.144 51.848 52.037 -0.075 0.000 0.949 242 A CB -0.549 18.270 19.000 -0.302 0.000 1.148 242 A HN 0.934 nan 8.150 nan 0.000 0.545 243 T N 0.031 114.575 114.554 -0.017 0.000 2.950 243 T HA 0.602 4.950 4.350 -0.004 0.000 0.288 243 T C -2.234 172.360 174.700 -0.176 0.000 1.035 243 T CA -1.971 59.975 62.100 -0.256 0.000 1.028 243 T CB 1.567 70.358 68.868 -0.129 0.000 1.109 243 T HN 0.129 nan 8.240 nan 0.000 0.514 244 P HA 0.058 nan 4.420 nan 0.000 0.222 244 P C 1.075 178.431 177.300 0.093 0.000 1.142 244 P CA 0.845 63.889 63.100 -0.093 0.000 0.788 244 P CB -0.002 31.562 31.700 -0.226 0.000 0.767 245 L N -3.427 117.748 121.223 -0.080 0.000 2.607 245 L HA 0.330 4.668 4.340 -0.004 0.000 0.228 245 L C 1.343 177.827 176.870 -0.643 0.000 1.123 245 L CA 0.261 54.998 54.840 -0.171 0.000 0.890 245 L CB -0.179 41.811 42.059 -0.116 0.000 1.103 245 L HN 0.127 nan 8.230 nan 0.000 0.468 246 G N -1.147 107.236 108.800 -0.695 0.000 2.295 246 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.155 246 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.155 246 G C -1.321 173.427 174.900 -0.254 0.000 1.307 246 G CA -0.437 44.101 45.100 -0.937 0.000 1.140 246 G HN -0.113 nan 8.290 nan 0.000 0.470 247 c N 2.050 120.525 118.600 -0.209 0.000 2.250 247 c HA 0.619 5.187 4.570 -0.004 0.000 0.319 247 c C -0.333 173.768 174.090 0.018 0.000 1.124 247 c CA -0.796 55.513 56.329 -0.033 0.000 1.527 247 c CB -0.654 41.834 42.510 -0.037 0.000 2.001 247 c HN 0.525 nan 8.230 nan 0.000 0.435 248 D N 2.732 123.196 120.400 0.106 0.000 2.389 248 D HA 0.395 5.033 4.640 -0.004 0.000 0.247 248 D C -0.068 176.424 176.300 0.319 0.000 1.128 248 D CA 0.635 54.767 54.000 0.221 0.000 0.884 248 D CB 0.640 41.676 40.800 0.393 0.000 1.194 248 D HN 0.516 nan 8.370 nan 0.000 0.441 249 M N 2.774 122.511 119.600 0.228 0.000 2.457 249 M HA 0.461 4.939 4.480 -0.004 0.000 0.300 249 M C -2.003 174.261 176.300 -0.060 0.000 1.141 249 M CA -1.085 54.289 55.300 0.123 0.000 0.901 249 M CB 1.669 34.332 32.600 0.104 0.000 1.687 249 M HN 0.247 nan 8.290 nan 0.000 0.449 250 L N 5.221 126.211 121.223 -0.388 0.000 2.343 250 L HA 0.677 5.015 4.340 -0.004 0.000 0.278 250 L C -1.725 174.978 176.870 -0.278 0.000 0.996 250 L CA 0.077 54.604 54.840 -0.522 0.000 0.831 250 L CB 1.258 42.584 42.059 -1.222 0.000 1.232 250 L HN 0.897 nan 8.230 nan 0.000 0.413 251 c N 1.359 119.858 118.600 -0.168 0.000 2.913 251 c HA 0.778 5.346 4.570 -0.004 0.000 0.322 251 c C -0.021 173.988 174.090 -0.134 0.000 1.292 251 c CA -0.715 55.548 56.329 -0.110 0.000 1.649 251 c CB 2.302 44.774 42.510 -0.064 0.000 2.139 251 c HN 0.797 nan 8.230 nan 0.000 0.475 252 S N 0.659 116.297 115.700 -0.104 0.000 2.449 252 S HA 0.409 4.877 4.470 -0.004 0.000 0.310 252 S C -0.790 173.755 174.600 -0.092 0.000 1.096 252 S CA -0.480 57.614 58.200 -0.177 0.000 1.095 252 S CB 0.614 63.666 63.200 -0.246 0.000 1.007 252 S HN 0.545 nan 8.310 nan 0.000 0.474 253 K N 2.748 123.083 120.400 -0.109 0.000 2.268 253 K HA 0.432 4.750 4.320 -0.004 0.000 0.276 253 K C -0.391 176.185 176.600 -0.041 0.000 1.080 253 K CA -0.489 55.770 56.287 -0.046 0.000 0.910 253 K CB 0.827 33.304 32.500 -0.039 0.000 1.163 253 K HN 0.464 nan 8.250 nan 0.000 0.465 254 V N -0.077 119.853 119.914 0.028 0.000 2.715 254 V HA 0.448 4.566 4.120 -0.004 0.000 0.310 254 V C 0.639 176.794 176.094 0.101 0.000 1.054 254 V CA -0.582 61.758 62.300 0.065 0.000 0.928 254 V CB 1.604 33.535 31.823 0.179 0.000 1.007 254 V HN 0.795 nan 8.190 nan 0.000 0.437 255 T N -0.161 114.436 114.554 0.072 0.000 2.978 255 T HA 0.271 4.619 4.350 -0.004 0.000 0.248 255 T C 0.426 175.165 174.700 0.065 0.000 1.018 255 T CA 0.457 62.601 62.100 0.074 0.000 1.026 255 T CB -0.086 68.805 68.868 0.038 0.000 1.032 255 T HN 0.936 nan 8.240 nan 0.000 0.485 256 E N 2.365 122.587 120.200 0.037 0.000 2.232 256 E HA 0.485 4.832 4.350 -0.004 0.000 0.264 256 E C -0.369 176.170 176.600 -0.102 0.000 0.973 256 E CA -0.907 55.486 56.400 -0.012 0.000 0.849 256 E CB 1.063 30.766 29.700 0.005 0.000 1.198 256 E HN 0.230 nan 8.360 nan 0.000 0.407 257 T N -1.865 112.566 114.554 -0.205 0.000 2.701 257 T HA -0.008 4.340 4.350 -0.004 0.000 0.303 257 T C 1.077 175.738 174.700 -0.065 0.000 1.030 257 T CA -0.097 61.781 62.100 -0.371 0.000 1.010 257 T CB 1.105 69.830 68.868 -0.238 0.000 1.007 257 T HN 0.726 nan 8.240 nan 0.000 0.532 258 E N 0.217 120.428 120.200 0.017 0.000 2.038 258 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 258 E C 2.115 178.932 176.600 0.361 0.000 1.000 258 E CA 1.370 57.882 56.400 0.185 0.000 0.803 258 E CB -0.050 29.776 29.700 0.210 0.000 0.750 258 E HN 0.700 nan 8.360 nan 0.000 0.448 259 E N 0.579 120.993 120.200 0.356 0.000 2.097 259 E HA -0.245 4.103 4.350 -0.004 0.000 0.196 259 E C 1.993 178.759 176.600 0.276 0.000 1.000 259 E CA 1.369 57.990 56.400 0.370 0.000 0.804 259 E CB -0.259 29.553 29.700 0.188 0.000 0.740 259 E HN 0.485 nan 8.360 nan 0.000 0.454 260 E N 0.530 120.826 120.200 0.161 0.000 2.106 260 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 260 E C 1.881 178.546 176.600 0.108 0.000 0.984 260 E CA 0.945 57.410 56.400 0.109 0.000 0.806 260 E CB -0.047 29.680 29.700 0.047 0.000 0.750 260 E HN 0.131 nan 8.360 nan 0.000 0.458 261 D N -0.001 120.462 120.400 0.105 0.000 2.117 261 D HA -0.170 4.468 4.640 -0.004 0.000 0.197 261 D C 1.571 177.859 176.300 -0.019 0.000 0.987 261 D CA 1.109 55.122 54.000 0.022 0.000 0.829 261 D CB -0.097 40.713 40.800 0.017 0.000 0.961 261 D HN 0.175 nan 8.370 nan 0.000 0.460 262 Y N 0.618 120.938 120.300 0.033 0.000 2.181 262 Y HA -0.124 4.424 4.550 -0.003 0.000 0.288 262 Y C 2.378 178.315 175.900 0.062 0.000 1.146 262 Y CA 1.329 59.447 58.100 0.030 0.000 1.164 262 Y CB -0.288 38.193 38.460 0.035 0.000 0.982 262 Y HN 0.040 nan 8.280 nan 0.000 0.515 263 N N 0.063 118.896 118.700 0.221 0.000 2.166 263 N HA -0.098 4.639 4.740 -0.004 0.000 0.186 263 N C 0.497 176.059 175.510 0.086 0.000 1.019 263 N CA 1.256 54.391 53.050 0.143 0.000 0.856 263 N CB -0.609 37.952 38.487 0.122 0.000 0.993 263 N HN 0.209 nan 8.380 nan 0.000 0.426 264 S N 0.509 116.245 115.700 0.060 0.000 2.443 264 S HA 0.438 4.906 4.470 -0.004 0.000 0.284 264 S C 1.186 175.798 174.600 0.019 0.000 1.206 264 S CA -0.290 57.928 58.200 0.030 0.000 1.074 264 S CB 1.338 64.545 63.200 0.012 0.000 0.963 264 S HN 0.306 nan 8.310 nan 0.000 0.501 265 A N 3.871 126.707 122.820 0.027 0.000 2.139 265 A HA 0.099 4.417 4.320 -0.004 0.000 0.221 265 A C 1.045 178.641 177.584 0.020 0.000 1.159 265 A CA 0.845 52.898 52.037 0.028 0.000 0.662 265 A CB -0.960 18.059 19.000 0.031 0.000 0.796 265 A HN 0.982 nan 8.150 nan 0.000 0.463 266 V N -0.694 119.223 119.914 0.005 0.000 2.686 266 V HA 0.279 4.397 4.120 -0.004 0.000 0.295 266 V C -2.015 174.062 176.094 -0.028 0.000 1.055 266 V CA -2.327 59.972 62.300 -0.003 0.000 1.050 266 V CB 0.379 32.194 31.823 -0.013 0.000 0.984 266 V HN 0.243 nan 8.190 nan 0.000 0.482 267 P HA 0.129 nan 4.420 nan 0.000 0.271 267 P C -0.084 177.104 177.300 -0.187 0.000 1.233 267 P CA -0.052 63.006 63.100 -0.070 0.000 0.789 267 P CB 0.304 32.009 31.700 0.008 0.000 0.951 268 T N 1.262 115.605 114.554 -0.352 0.000 2.910 268 T HA 0.222 4.570 4.350 -0.004 0.000 0.293 268 T C 0.385 174.851 174.700 -0.390 0.000 1.015 268 T CA -0.489 61.350 62.100 -0.435 0.000 1.094 268 T CB 0.284 68.694 68.868 -0.764 0.000 0.968 268 T HN 0.276 nan 8.240 nan 0.000 0.521 269 L N 3.291 124.340 121.223 -0.290 0.000 2.331 269 L HA 0.424 4.762 4.340 -0.004 0.000 0.278 269 L C -0.350 176.363 176.870 -0.263 0.000 1.106 269 L CA -0.128 54.581 54.840 -0.219 0.000 0.824 269 L CB 0.419 42.399 42.059 -0.131 0.000 1.142 269 L HN 0.613 nan 8.230 nan 0.000 0.443 270 M N 4.239 123.696 119.600 -0.238 0.000 2.602 270 M HA 0.644 5.122 4.480 -0.004 0.000 0.312 270 M C -0.784 175.443 176.300 -0.121 0.000 1.181 270 M CA -0.607 54.556 55.300 -0.228 0.000 0.910 270 M CB 2.276 34.685 32.600 -0.317 0.000 1.723 270 M HN 0.614 nan 8.290 nan 0.000 0.459 271 A N 0.753 123.516 122.820 -0.094 0.000 2.486 271 A HA 0.511 4.829 4.320 -0.004 0.000 0.300 271 A C -1.762 175.823 177.584 0.002 0.000 1.048 271 A CA -0.593 51.424 52.037 -0.032 0.000 0.696 271 A CB 1.144 20.135 19.000 -0.016 0.000 1.278 271 A HN 0.983 nan 8.150 nan 0.000 0.405 272 H N 1.959 120.976 119.070 -0.089 0.000 2.623 272 H HA 0.540 5.094 4.556 -0.004 0.000 0.299 272 H C 0.265 175.546 175.328 -0.079 0.000 1.052 272 H CA 0.021 56.014 56.048 -0.092 0.000 1.231 272 H CB 0.753 30.478 29.762 -0.062 0.000 1.389 272 H HN 0.837 nan 8.280 nan 0.000 0.469 273 G N 3.428 112.130 108.800 -0.165 0.000 2.705 273 G HA2 0.474 4.432 3.960 -0.004 0.000 0.299 273 G HA3 0.474 4.432 3.960 -0.004 0.000 0.299 273 G C -1.088 173.594 174.900 -0.362 0.000 1.315 273 G CA -0.970 43.939 45.100 -0.318 0.000 1.045 273 G HN 0.674 nan 8.290 nan 0.000 0.517 274 R N -0.619 119.567 120.500 -0.523 0.000 2.560 274 R HA 0.282 4.620 4.340 -0.004 0.000 0.267 274 R C -2.165 174.000 176.300 -0.225 0.000 1.150 274 R CA -0.755 55.176 56.100 -0.281 0.000 0.997 274 R CB 1.436 31.564 30.300 -0.287 0.000 1.250 274 R HN 0.495 nan 8.270 nan 0.000 0.433 275 L N 4.215 125.414 121.223 -0.039 0.000 2.255 275 L HA 0.605 4.943 4.340 -0.004 0.000 0.289 275 L C 0.015 176.759 176.870 -0.208 0.000 1.046 275 L CA 0.274 55.093 54.840 -0.035 0.000 0.816 275 L CB 1.286 43.334 42.059 -0.019 0.000 1.197 275 L HN 0.740 nan 8.230 nan 0.000 0.427 276 G N 3.166 111.840 108.800 -0.210 0.000 2.537 276 G HA2 0.241 4.199 3.960 -0.004 0.000 0.273 276 G HA3 0.241 4.199 3.960 -0.004 0.000 0.273 276 G C 0.372 175.102 174.900 -0.284 0.000 1.189 276 G CA -0.450 44.465 45.100 -0.307 0.000 0.881 276 G HN 0.632 nan 8.290 nan 0.000 0.535 277 F N 0.314 120.179 119.950 -0.141 0.000 2.250 277 F HA -0.070 4.454 4.527 -0.005 0.000 0.301 277 F C 2.518 178.252 175.800 -0.110 0.000 1.077 277 F CA 1.418 59.319 58.000 -0.165 0.000 1.348 277 F CB -0.073 38.816 39.000 -0.184 0.000 1.040 277 F HN 0.491 nan 8.300 nan 0.000 0.509 278 D N -0.905 119.541 120.400 0.077 0.000 2.363 278 D HA 0.060 4.698 4.640 -0.004 0.000 0.226 278 D C 1.939 178.241 176.300 0.003 0.000 1.020 278 D CA 0.951 54.974 54.000 0.037 0.000 0.892 278 D CB -0.536 40.285 40.800 0.035 0.000 0.900 278 D HN 0.352 nan 8.370 nan 0.000 0.531 279 G N -0.397 108.390 108.800 -0.021 0.000 2.157 279 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.248 279 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.248 279 G C 0.030 174.899 174.900 -0.051 0.000 0.979 279 G CA -0.018 45.061 45.100 -0.035 0.000 0.650 279 G HN 0.441 nan 8.290 nan 0.000 0.529 280 Q N -0.762 118.997 119.800 -0.069 0.000 2.230 280 Q HA 0.557 4.895 4.340 -0.004 0.000 0.253 280 Q C -1.059 174.817 176.000 -0.207 0.000 0.919 280 Q CA -0.728 54.993 55.803 -0.137 0.000 0.908 280 Q CB 1.873 30.538 28.738 -0.121 0.000 1.245 280 Q HN 0.353 nan 8.270 nan 0.000 0.437 281 Y N 2.875 122.924 120.300 -0.418 0.000 2.335 281 Y HA 0.290 4.839 4.550 -0.002 0.000 0.338 281 Y C -0.949 174.606 175.900 -0.575 0.000 0.977 281 Y CA -0.448 57.422 58.100 -0.385 0.000 1.114 281 Y CB 0.814 39.132 38.460 -0.237 0.000 1.182 281 Y HN 0.552 nan 8.280 nan 0.000 0.463 282 H N 4.784 123.370 119.070 -0.806 0.000 2.768 282 H HA 0.408 4.963 4.556 -0.002 0.000 0.371 282 H C -1.121 173.717 175.328 -0.816 0.000 1.151 282 H CA -0.827 54.866 56.048 -0.592 0.000 1.165 282 H CB 2.351 31.906 29.762 -0.344 0.000 1.722 282 H HN 0.819 nan 8.280 nan 0.000 0.543 283 E N 0.905 120.894 120.200 -0.353 0.000 2.433 283 E HA 0.581 4.929 4.350 -0.004 0.000 0.278 283 E C -1.426 175.097 176.600 -0.129 0.000 0.976 283 E CA -1.208 55.023 56.400 -0.281 0.000 0.793 283 E CB 2.895 32.503 29.700 -0.154 0.000 1.311 283 E HN 0.187 nan 8.360 nan 0.000 0.460 284 K N 1.285 121.625 120.400 -0.099 0.000 2.535 284 K HA 0.259 4.577 4.320 -0.004 0.000 0.250 284 K C -1.584 175.006 176.600 -0.017 0.000 0.948 284 K CA -0.512 55.747 56.287 -0.048 0.000 0.796 284 K CB 1.537 34.010 32.500 -0.045 0.000 1.216 284 K HN 0.564 nan 8.250 nan 0.000 0.432 285 D N 3.692 124.083 120.400 -0.016 0.000 2.414 285 D HA 0.090 4.728 4.640 -0.004 0.000 0.242 285 D C 0.081 176.374 176.300 -0.011 0.000 1.129 285 D CA 0.204 54.194 54.000 -0.018 0.000 0.885 285 D CB 0.826 41.613 40.800 -0.022 0.000 1.198 285 D HN 0.421 nan 8.370 nan 0.000 0.437 286 L N 1.377 122.590 121.223 -0.016 0.000 2.379 286 L HA 0.098 4.436 4.340 -0.004 0.000 0.269 286 L C 0.864 177.731 176.870 -0.004 0.000 1.084 286 L CA -0.660 54.178 54.840 -0.003 0.000 0.802 286 L CB 0.819 42.883 42.059 0.008 0.000 1.175 286 L HN 0.262 nan 8.230 nan 0.000 0.448 287 D N 1.334 121.736 120.400 0.005 0.000 2.671 287 D HA 0.032 4.670 4.640 -0.004 0.000 0.228 287 D C 1.206 177.523 176.300 0.030 0.000 1.102 287 D CA -0.202 53.801 54.000 0.006 0.000 1.044 287 D CB 0.407 41.206 40.800 -0.001 0.000 1.113 287 D HN 0.357 nan 8.370 nan 0.000 0.480 288 V N 0.992 120.925 119.914 0.032 0.000 2.568 288 V HA -0.228 3.890 4.120 -0.004 0.000 0.253 288 V C 2.027 178.170 176.094 0.082 0.000 1.072 288 V CA 2.095 64.443 62.300 0.080 0.000 1.084 288 V CB -1.655 30.144 31.823 -0.040 0.000 0.676 288 V HN 0.508 nan 8.190 nan 0.000 0.469 289 T N -3.329 111.248 114.554 0.038 0.000 3.007 289 T HA -0.079 4.269 4.350 -0.004 0.000 0.270 289 T C 1.564 176.290 174.700 0.043 0.000 1.107 289 T CA 1.710 63.832 62.100 0.038 0.000 1.118 289 T CB -0.412 68.466 68.868 0.017 0.000 0.889 289 T HN 0.568 nan 8.240 nan 0.000 0.506 290 T N 0.570 115.145 114.554 0.034 0.000 3.056 290 T HA 0.328 4.676 4.350 -0.004 0.000 0.243 290 T C 1.493 176.192 174.700 -0.002 0.000 0.995 290 T CA -0.037 62.072 62.100 0.016 0.000 1.091 290 T CB -0.087 68.781 68.868 -0.000 0.000 0.990 290 T HN 0.152 nan 8.240 nan 0.000 0.464 291 L N 0.517 121.732 121.223 -0.013 0.000 2.044 291 L HA 0.280 4.618 4.340 -0.004 0.000 0.205 291 L C 0.536 177.240 176.870 -0.276 0.000 1.075 291 L CA 1.806 56.565 54.840 -0.135 0.000 0.747 291 L CB -0.312 41.688 42.059 -0.099 0.000 0.903 291 L HN 0.196 nan 8.230 nan 0.000 0.435 292 F N -0.399 119.503 119.950 -0.080 0.000 2.925 292 F HA 0.214 4.739 4.527 -0.004 0.000 0.302 292 F C 1.791 177.686 175.800 0.158 0.000 1.189 292 F CA -0.180 57.777 58.000 -0.072 0.000 1.346 292 F CB -0.353 38.442 39.000 -0.341 0.000 0.954 292 F HN 0.173 nan 8.300 nan 0.000 0.506 293 E N 0.612 120.946 120.200 0.223 0.000 2.097 293 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 293 E C 0.654 177.367 176.600 0.188 0.000 1.000 293 E CA 1.737 58.236 56.400 0.165 0.000 0.804 293 E CB 0.116 29.869 29.700 0.088 0.000 0.740 293 E HN 0.299 nan 8.360 nan 0.000 0.454 294 D N -0.779 119.764 120.400 0.237 0.000 2.336 294 D HA 0.058 4.696 4.640 -0.004 0.000 0.228 294 D C -0.994 175.327 176.300 0.035 0.000 1.120 294 D CA 0.230 54.284 54.000 0.090 0.000 0.839 294 D CB -0.317 40.471 40.800 -0.020 0.000 0.932 294 D HN 0.167 nan 8.370 nan 0.000 0.509 295 W N 0.050 121.385 121.300 0.059 0.000 2.666 295 W HA 0.277 4.935 4.660 -0.003 0.000 0.334 295 W C 1.412 177.919 176.519 -0.021 0.000 1.051 295 W CA -1.028 56.345 57.345 0.047 0.000 1.224 295 W CB 1.206 30.743 29.460 0.128 0.000 1.405 295 W HN -0.285 nan 8.180 nan 0.000 0.513 296 V N -0.096 119.911 119.914 0.154 0.000 2.949 296 V HA 0.631 4.749 4.120 -0.004 0.000 0.245 296 V C 0.455 176.481 176.094 -0.113 0.000 1.086 296 V CA 0.762 63.077 62.300 0.025 0.000 1.097 296 V CB -0.418 31.422 31.823 0.027 0.000 0.762 296 V HN 0.536 nan 8.190 nan 0.000 0.470 297 A N 1.403 124.111 122.820 -0.187 0.000 2.547 297 A HA 0.819 5.137 4.320 -0.004 0.000 0.297 297 A C -1.195 176.191 177.584 -0.331 0.000 1.056 297 A CA -0.281 51.483 52.037 -0.454 0.000 0.688 297 A CB 1.234 19.590 19.000 -1.073 0.000 1.282 297 A HN 0.838 nan 8.150 nan 0.000 0.400 298 N N 0.109 118.432 118.700 -0.629 0.000 2.406 298 N HA 0.692 5.430 4.740 -0.004 0.000 0.283 298 N C -1.650 173.294 175.510 -0.943 0.000 1.074 298 N CA -0.601 52.016 53.050 -0.721 0.000 0.916 298 N CB 1.208 38.991 38.487 -1.173 0.000 1.639 298 N HN 0.456 nan 8.380 nan 0.000 0.485 299 Y N -0.643 119.335 120.300 -0.536 0.000 2.562 299 Y HA 0.599 5.147 4.550 -0.003 0.000 0.345 299 Y C -2.577 173.235 175.900 -0.146 0.000 1.045 299 Y CA -2.171 55.715 58.100 -0.356 0.000 1.028 299 Y CB 2.181 40.447 38.460 -0.323 0.000 1.297 299 Y HN 0.418 nan 8.280 nan 0.000 0.463 300 P HA 0.124 nan 4.420 nan 0.000 0.272 300 P C 0.554 178.050 177.300 0.327 0.000 1.230 300 P CA 0.081 63.265 63.100 0.139 0.000 0.788 300 P CB 0.778 32.486 31.700 0.015 0.000 0.949 301 G N 0.928 109.923 108.800 0.325 0.000 2.956 301 G HA2 0.033 3.991 3.960 -0.004 0.000 0.207 301 G HA3 0.033 3.991 3.960 -0.004 0.000 0.207 301 G C 0.940 175.970 174.900 0.217 0.000 1.162 301 G CA 0.632 45.904 45.100 0.288 0.000 0.796 301 G HN 0.609 nan 8.290 nan 0.000 0.527 302 V N -2.047 117.981 119.914 0.190 0.000 0.438 302 V HA -0.270 3.848 4.120 -0.004 0.000 0.089 302 V C 1.404 177.521 176.094 0.037 0.000 2.664 302 V CA 2.355 64.711 62.300 0.093 0.000 3.764 302 V CB -1.673 30.195 31.823 0.076 0.000 1.054 302 V HN 1.229 nan 8.190 nan 0.000 1.093 303 G N 0.524 109.362 108.800 0.063 0.000 2.594 303 G HA2 0.543 4.501 3.960 -0.004 0.000 0.243 303 G HA3 0.543 4.501 3.960 -0.004 0.000 0.243 303 G C 0.528 175.597 174.900 0.282 0.000 1.229 303 G CA 0.161 45.365 45.100 0.173 0.000 0.843 303 G HN 1.930 nan 8.290 nan 0.000 0.578 304 G N -0.826 108.158 108.800 0.307 0.000 2.630 304 G HA2 0.502 4.460 3.960 -0.004 0.000 0.236 304 G HA3 0.502 4.460 3.960 -0.004 0.000 0.236 304 G C 0.550 175.613 174.900 0.272 0.000 1.248 304 G CA 0.349 45.622 45.100 0.289 0.000 0.844 304 G HN 0.856 nan 8.290 nan 0.000 0.588 305 G N -1.255 107.657 108.800 0.186 0.000 2.521 305 G HA2 0.543 4.501 3.960 -0.004 0.000 0.323 305 G HA3 0.543 4.501 3.960 -0.004 0.000 0.323 305 G C -0.591 174.272 174.900 -0.061 0.000 1.211 305 G CA -0.087 44.955 45.100 -0.097 0.000 0.979 305 G HN 0.896 nan 8.290 nan 0.000 0.490 306 S N -1.467 114.192 115.700 -0.069 0.000 2.570 306 S HA 0.613 5.081 4.470 -0.004 0.000 0.286 306 S C -1.603 173.086 174.600 0.148 0.000 1.099 306 S CA -0.650 57.594 58.200 0.073 0.000 0.913 306 S CB 1.259 64.525 63.200 0.110 0.000 1.085 306 S HN 0.565 nan 8.310 nan 0.000 0.480 307 F N 5.138 125.126 119.950 0.063 0.000 2.405 307 F HA 0.720 5.245 4.527 -0.004 0.000 0.355 307 F C -0.829 175.058 175.800 0.146 0.000 1.121 307 F CA -0.552 57.514 58.000 0.110 0.000 1.112 307 F CB 0.279 39.320 39.000 0.068 0.000 1.126 307 F HN 0.432 nan 8.300 nan 0.000 0.481 308 I N 5.540 125.839 120.570 -0.452 0.000 2.571 308 I HA 0.201 4.369 4.170 -0.004 0.000 0.289 308 I C -1.125 174.788 176.117 -0.341 0.000 1.115 308 I CA -1.053 60.018 61.300 -0.382 0.000 1.045 308 I CB 1.872 39.573 38.000 -0.497 0.000 1.238 308 I HN 0.429 nan 8.210 nan 0.000 0.424 309 D N 5.233 125.437 120.400 -0.326 0.000 2.802 309 D HA -0.184 4.454 4.640 -0.004 0.000 0.229 309 D C 1.188 177.386 176.300 -0.170 0.000 1.203 309 D CA 1.765 55.671 54.000 -0.155 0.000 0.712 309 D CB -0.856 39.931 40.800 -0.023 0.000 0.973 309 D HN 1.192 nan 8.370 nan 0.000 0.407 310 G N -0.089 108.537 108.800 -0.291 0.000 2.166 310 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.260 310 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.260 310 G C 0.342 175.225 174.900 -0.029 0.000 0.986 310 G CA 0.848 45.953 45.100 0.010 0.000 0.683 310 G HN 0.621 nan 8.290 nan 0.000 0.527 311 R N -1.334 119.001 120.500 -0.275 0.000 2.725 311 R HA 0.632 4.970 4.340 -0.004 0.000 0.277 311 R C -0.930 175.216 176.300 -0.257 0.000 0.987 311 R CA -0.816 55.139 56.100 -0.242 0.000 0.901 311 R CB 2.694 32.739 30.300 -0.426 0.000 1.207 311 R HN 0.244 nan 8.270 nan 0.000 0.463 312 V N 2.839 122.619 119.914 -0.223 0.000 2.407 312 V HA 0.423 4.541 4.120 -0.004 0.000 0.278 312 V C -1.391 174.411 176.094 -0.486 0.000 1.037 312 V CA -0.541 61.663 62.300 -0.159 0.000 0.900 312 V CB 0.611 32.430 31.823 -0.007 0.000 0.983 312 V HN 0.621 nan 8.190 nan 0.000 0.459 313 W N 6.397 127.479 121.300 -0.362 0.000 2.429 313 W HA 0.671 5.329 4.660 -0.003 0.000 0.314 313 W C -0.718 175.553 176.519 -0.413 0.000 1.062 313 W CA -0.597 56.578 57.345 -0.284 0.000 1.211 313 W CB 1.167 30.502 29.460 -0.208 0.000 1.305 313 W HN 0.380 nan 8.180 nan 0.000 0.476 314 F N 1.706 121.758 119.950 0.170 0.000 2.532 314 F HA 0.412 4.937 4.527 -0.004 0.000 0.321 314 F C 0.562 176.462 175.800 0.166 0.000 1.089 314 F CA -1.159 56.931 58.000 0.151 0.000 0.926 314 F CB 1.962 41.010 39.000 0.079 0.000 1.168 314 F HN 0.110 nan 8.300 nan 0.000 0.459 315 S N 2.261 118.196 115.700 0.392 0.000 2.523 315 S HA 0.643 5.111 4.470 -0.004 0.000 0.275 315 S C -0.983 173.795 174.600 0.297 0.000 1.281 315 S CA -0.414 57.963 58.200 0.294 0.000 1.050 315 S CB 0.733 64.093 63.200 0.266 0.000 0.937 315 S HN 0.656 nan 8.310 nan 0.000 0.492 316 V N 6.801 126.878 119.914 0.272 0.000 2.851 316 V HA 0.833 4.951 4.120 -0.004 0.000 0.307 316 V C -1.823 174.486 176.094 0.359 0.000 1.129 316 V CA -0.680 61.783 62.300 0.272 0.000 0.932 316 V CB 1.782 33.687 31.823 0.137 0.000 1.024 316 V HN 0.970 nan 8.190 nan 0.000 0.426 317 Y N 4.053 124.437 120.300 0.141 0.000 2.665 317 Y HA 1.078 5.625 4.550 -0.004 0.000 0.336 317 Y C -0.031 176.052 175.900 0.305 0.000 1.085 317 Y CA -1.050 57.201 58.100 0.252 0.000 1.096 317 Y CB 1.504 40.088 38.460 0.207 0.000 1.301 317 Y HN 1.343 nan 8.280 nan 0.000 0.493 318 G N -0.916 108.099 108.800 0.358 0.000 2.360 318 G HA2 0.475 4.433 3.960 -0.004 0.000 0.276 318 G HA3 0.475 4.433 3.960 -0.004 0.000 0.276 318 G C -1.326 173.833 174.900 0.431 0.000 1.256 318 G CA -0.293 44.952 45.100 0.240 0.000 0.890 318 G HN 1.288 nan 8.290 nan 0.000 0.486 319 G N -0.579 108.394 108.800 0.288 0.000 2.452 319 G HA2 0.653 4.611 3.960 -0.004 0.000 0.324 319 G HA3 0.653 4.611 3.960 -0.004 0.000 0.324 319 G C -0.503 174.414 174.900 0.029 0.000 1.214 319 G CA -0.630 44.616 45.100 0.245 0.000 0.947 319 G HN 0.582 nan 8.290 nan 0.000 0.478 320 L N 0.952 122.079 121.223 -0.161 0.000 2.357 320 L HA 0.410 4.748 4.340 -0.004 0.000 0.273 320 L C 0.739 177.539 176.870 -0.117 0.000 1.080 320 L CA -0.827 53.809 54.840 -0.340 0.000 0.803 320 L CB 1.597 43.401 42.059 -0.425 0.000 1.174 320 L HN 0.382 nan 8.230 nan 0.000 0.443 321 K N 4.337 124.674 120.400 -0.105 0.000 2.378 321 K HA 0.155 4.473 4.320 -0.004 0.000 0.288 321 K C -2.170 174.409 176.600 -0.035 0.000 1.057 321 K CA -1.530 54.740 56.287 -0.027 0.000 0.971 321 K CB 0.567 33.064 32.500 -0.005 0.000 0.975 321 K HN 0.237 nan 8.250 nan 0.000 0.475 322 P HA -0.112 nan 4.420 nan 0.000 0.262 322 P C -0.782 176.513 177.300 -0.009 0.000 1.182 322 P CA 0.400 63.498 63.100 -0.004 0.000 0.761 322 P CB 0.491 32.201 31.700 0.018 0.000 0.795 323 N N -1.326 117.365 118.700 -0.016 0.000 2.909 323 N HA -0.132 4.606 4.740 -0.004 0.000 0.242 323 N C 0.168 175.667 175.510 -0.019 0.000 0.975 323 N CA 1.319 54.361 53.050 -0.014 0.000 0.921 323 N CB -1.817 36.667 38.487 -0.005 0.000 1.112 323 N HN 0.685 nan 8.380 nan 0.000 0.581 324 S N -0.254 115.428 115.700 -0.030 0.000 2.632 324 S HA 0.474 4.942 4.470 -0.004 0.000 0.267 324 S C -1.339 173.239 174.600 -0.037 0.000 1.276 324 S CA -1.005 57.177 58.200 -0.031 0.000 0.998 324 S CB 1.929 65.104 63.200 -0.043 0.000 0.953 324 S HN -0.216 nan 8.310 nan 0.000 0.547 325 P HA -0.105 nan 4.420 nan 0.000 0.216 325 P C 1.508 178.784 177.300 -0.040 0.000 1.157 325 P CA 1.632 64.717 63.100 -0.025 0.000 0.880 325 P CB -0.172 31.519 31.700 -0.014 0.000 0.791 326 S N -0.938 114.726 115.700 -0.060 0.000 2.399 326 S HA -0.199 4.269 4.470 -0.004 0.000 0.231 326 S C 1.762 176.294 174.600 -0.113 0.000 1.022 326 S CA 1.715 59.861 58.200 -0.091 0.000 0.983 326 S CB -1.068 62.041 63.200 -0.150 0.000 0.803 326 S HN 0.319 nan 8.310 nan 0.000 0.480 327 D N 1.025 121.356 120.400 -0.115 0.000 2.137 327 D HA -0.098 4.540 4.640 -0.004 0.000 0.202 327 D C 2.231 178.497 176.300 -0.057 0.000 0.970 327 D CA 1.716 55.658 54.000 -0.096 0.000 0.837 327 D CB -0.218 40.531 40.800 -0.085 0.000 0.981 327 D HN 0.474 nan 8.370 nan 0.000 0.475 328 T N -1.198 113.330 114.554 -0.044 0.000 2.746 328 T HA -0.204 4.143 4.350 -0.004 0.000 0.267 328 T C 2.194 176.876 174.700 -0.029 0.000 1.039 328 T CA 1.934 64.015 62.100 -0.031 0.000 1.142 328 T CB -1.216 67.637 68.868 -0.024 0.000 0.866 328 T HN 0.120 nan 8.240 nan 0.000 0.444 329 V N -0.205 119.691 119.914 -0.030 0.000 2.594 329 V HA -0.074 4.044 4.120 -0.004 0.000 0.253 329 V C 2.284 178.361 176.094 -0.027 0.000 1.069 329 V CA 1.359 63.645 62.300 -0.025 0.000 1.082 329 V CB -0.929 30.882 31.823 -0.020 0.000 0.680 329 V HN 0.336 nan 8.190 nan 0.000 0.469 330 Q N 0.664 120.444 119.800 -0.034 0.000 2.425 330 Q HA 0.152 4.490 4.340 -0.004 0.000 0.204 330 Q C 0.816 176.782 176.000 -0.057 0.000 0.933 330 Q CA 0.238 56.018 55.803 -0.037 0.000 0.939 330 Q CB 0.029 28.754 28.738 -0.022 0.000 1.044 330 Q HN 0.847 nan 8.270 nan 0.000 0.513 331 E N 0.279 120.452 120.200 -0.045 0.000 2.351 331 E HA 0.213 4.561 4.350 -0.004 0.000 0.266 331 E C 0.875 177.448 176.600 -0.045 0.000 1.031 331 E CA 1.097 57.470 56.400 -0.045 0.000 0.911 331 E CB -0.065 29.616 29.700 -0.032 0.000 0.986 331 E HN 0.369 nan 8.360 nan 0.000 0.446 332 G N 4.433 113.197 108.800 -0.060 0.000 2.253 332 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.251 332 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.251 332 G C 0.013 174.933 174.900 0.032 0.000 0.998 332 G CA 0.333 45.413 45.100 -0.033 0.000 0.621 332 G HN 0.521 nan 8.290 nan 0.000 0.524 333 K N 0.599 120.979 120.400 -0.033 0.000 2.276 333 K HA 0.580 4.898 4.320 -0.004 0.000 0.283 333 K C -0.003 176.511 176.600 -0.145 0.000 1.044 333 K CA 0.030 56.289 56.287 -0.046 0.000 0.944 333 K CB 0.693 33.146 32.500 -0.079 0.000 1.012 333 K HN 0.662 nan 8.250 nan 0.000 0.472 334 Y N -1.165 118.962 120.300 -0.288 0.000 2.905 334 Y HA 0.722 5.270 4.550 -0.004 0.000 0.322 334 Y C -1.540 174.297 175.900 -0.105 0.000 1.455 334 Y CA -1.344 56.561 58.100 -0.325 0.000 1.083 334 Y CB 1.071 39.370 38.460 -0.268 0.000 1.473 334 Y HN 0.224 nan 8.280 nan 0.000 0.449 335 V N 1.457 121.238 119.914 -0.222 0.000 3.022 335 V HA 0.498 4.615 4.120 -0.004 0.000 0.272 335 V C -2.018 173.963 176.094 -0.188 0.000 1.584 335 V CA -0.897 61.148 62.300 -0.425 0.000 0.974 335 V CB 1.863 33.428 31.823 -0.430 0.000 1.219 335 V HN 0.819 nan 8.190 nan 0.000 0.450 336 I N 6.673 127.080 120.570 -0.271 0.000 2.362 336 I HA 0.502 4.669 4.170 -0.004 0.000 0.289 336 I C -1.339 174.616 176.117 -0.269 0.000 0.994 336 I CA -0.631 60.621 61.300 -0.079 0.000 1.158 336 I CB 1.712 39.734 38.000 0.036 0.000 1.315 336 I HN 0.542 nan 8.210 nan 0.000 0.451 337 Y N 5.616 125.969 120.300 0.087 0.000 2.360 337 Y HA 0.475 5.023 4.550 -0.004 0.000 0.337 337 Y C 0.112 176.125 175.900 0.189 0.000 1.039 337 Y CA -0.911 57.111 58.100 -0.129 0.000 1.109 337 Y CB 1.498 39.487 38.460 -0.785 0.000 1.201 337 Y HN 0.402 nan 8.280 nan 0.000 0.458 338 K N 2.508 123.140 120.400 0.387 0.000 2.258 338 K HA 0.629 4.947 4.320 -0.004 0.000 0.236 338 K C -0.488 176.373 176.600 0.436 0.000 1.008 338 K CA -1.365 55.158 56.287 0.393 0.000 0.869 338 K CB 1.396 34.029 32.500 0.222 0.000 1.171 338 K HN 0.363 nan 8.250 nan 0.000 0.447 339 R N 1.086 121.761 120.500 0.292 0.000 2.410 339 R HA 0.044 4.382 4.340 -0.004 0.000 0.288 339 R C 0.980 177.400 176.300 0.201 0.000 1.051 339 R CA -0.141 56.087 56.100 0.213 0.000 1.021 339 R CB 0.029 30.397 30.300 0.113 0.000 1.032 339 R HN 0.771 nan 8.270 nan 0.000 0.481 340 Y N 3.240 123.594 120.300 0.089 0.000 2.049 340 Y HA -0.313 4.235 4.550 -0.003 0.000 0.277 340 Y C 1.564 177.497 175.900 0.056 0.000 1.143 340 Y CA 2.134 60.275 58.100 0.068 0.000 1.115 340 Y CB -0.280 38.212 38.460 0.054 0.000 0.975 340 Y HN 0.507 nan 8.280 nan 0.000 0.487 341 N N 0.407 118.770 118.700 -0.561 0.000 2.250 341 N HA -0.058 4.680 4.740 -0.004 0.000 0.181 341 N C -0.459 174.915 175.510 -0.228 0.000 1.017 341 N CA 0.985 53.662 53.050 -0.621 0.000 0.866 341 N CB -0.446 37.766 38.487 -0.457 0.000 0.985 341 N HN 0.425 nan 8.380 nan 0.000 0.429 342 D N -0.931 119.416 120.400 -0.088 0.000 2.329 342 D HA 0.301 4.939 4.640 -0.004 0.000 0.246 342 D C -0.524 175.775 176.300 -0.002 0.000 1.111 342 D CA 0.421 54.405 54.000 -0.027 0.000 0.941 342 D CB 1.103 41.910 40.800 0.012 0.000 1.169 342 D HN -0.051 nan 8.370 nan 0.000 0.441 343 T N 0.127 114.687 114.554 0.009 0.000 2.916 343 T HA 0.256 4.603 4.350 -0.004 0.000 0.298 343 T C -0.746 173.974 174.700 0.034 0.000 1.031 343 T CA -0.588 61.526 62.100 0.024 0.000 0.993 343 T CB 1.153 70.027 68.868 0.010 0.000 1.045 343 T HN 0.437 nan 8.240 nan 0.000 0.454 344 c N 5.107 123.734 118.600 0.045 0.000 2.555 344 c HA 0.349 4.917 4.570 -0.004 0.000 0.385 344 c C -0.862 173.253 174.090 0.042 0.000 1.296 344 c CA -1.497 54.859 56.329 0.045 0.000 1.757 344 c CB -0.438 42.097 42.510 0.042 0.000 2.445 344 c HN 0.724 nan 8.230 nan 0.000 0.571 345 P HA -0.002 nan 4.420 nan 0.000 0.219 345 P C 0.017 177.352 177.300 0.059 0.000 1.150 345 P CA 0.922 64.048 63.100 0.042 0.000 0.814 345 P CB -0.066 31.657 31.700 0.038 0.000 0.787 346 D N 1.010 121.465 120.400 0.092 0.000 2.515 346 D HA -0.038 4.600 4.640 -0.004 0.000 0.232 346 D C 0.671 177.043 176.300 0.120 0.000 1.157 346 D CA 0.650 54.746 54.000 0.161 0.000 0.871 346 D CB 0.243 41.209 40.800 0.277 0.000 1.200 346 D HN 0.116 nan 8.370 nan 0.000 0.466 347 E N 1.265 121.543 120.200 0.130 0.000 2.398 347 E HA -0.049 4.299 4.350 -0.004 0.000 0.263 347 E C 0.854 177.507 176.600 0.087 0.000 1.046 347 E CA -0.108 56.343 56.400 0.084 0.000 0.908 347 E CB 0.600 30.334 29.700 0.057 0.000 0.963 347 E HN 0.292 nan 8.360 nan 0.000 0.431 348 Q N 1.028 120.859 119.800 0.052 0.000 2.376 348 Q HA -0.165 4.173 4.340 -0.004 0.000 0.211 348 Q C 0.874 176.891 176.000 0.029 0.000 0.986 348 Q CA 1.337 57.163 55.803 0.038 0.000 0.886 348 Q CB 0.152 28.909 28.738 0.031 0.000 0.927 348 Q HN 0.412 nan 8.270 nan 0.000 0.457 349 D N -1.933 118.493 120.400 0.044 0.000 2.201 349 D HA -0.102 4.536 4.640 -0.004 0.000 0.209 349 D C 1.343 177.677 176.300 0.058 0.000 0.961 349 D CA 0.490 54.508 54.000 0.031 0.000 0.861 349 D CB -0.095 40.724 40.800 0.031 0.000 0.997 349 D HN 0.257 nan 8.370 nan 0.000 0.486 350 Y N 2.356 122.627 120.300 -0.049 0.000 2.145 350 Y HA -0.186 4.362 4.550 -0.003 0.000 0.286 350 Y C 2.307 178.164 175.900 -0.070 0.000 1.145 350 Y CA 1.613 59.681 58.100 -0.053 0.000 1.148 350 Y CB -0.383 38.054 38.460 -0.039 0.000 0.981 350 Y HN -0.030 nan 8.280 nan 0.000 0.507 351 Q N -0.142 119.580 119.800 -0.129 0.000 2.030 351 Q HA -0.218 4.120 4.340 -0.004 0.000 0.204 351 Q C 2.383 178.251 176.000 -0.221 0.000 0.986 351 Q CA 2.347 58.013 55.803 -0.228 0.000 0.843 351 Q CB -0.346 28.332 28.738 -0.100 0.000 0.904 351 Q HN 0.528 nan 8.270 nan 0.000 0.420 352 I N 0.241 120.710 120.570 -0.168 0.000 2.208 352 I HA -0.310 3.858 4.170 -0.004 0.000 0.245 352 I C 2.630 178.524 176.117 -0.371 0.000 1.097 352 I CA 1.192 62.303 61.300 -0.315 0.000 1.363 352 I CB -0.328 37.491 38.000 -0.302 0.000 1.051 352 I HN 0.184 nan 8.210 nan 0.000 0.413 353 R N 0.531 120.889 120.500 -0.237 0.000 2.092 353 R HA -0.151 4.187 4.340 -0.004 0.000 0.231 353 R C 2.393 178.577 176.300 -0.193 0.000 1.119 353 R CA 1.283 57.274 56.100 -0.182 0.000 0.970 353 R CB 0.045 30.305 30.300 -0.067 0.000 0.864 353 R HN 0.192 nan 8.270 nan 0.000 0.440 354 M N -0.064 119.367 119.600 -0.282 0.000 2.099 354 M HA -0.037 4.441 4.480 -0.004 0.000 0.262 354 M C 2.416 178.624 176.300 -0.153 0.000 1.067 354 M CA 1.624 56.755 55.300 -0.282 0.000 1.124 354 M CB -1.007 31.303 32.600 -0.483 0.000 1.353 354 M HN 0.276 nan 8.290 nan 0.000 0.410 355 A N 0.577 123.306 122.820 -0.152 0.000 1.883 355 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 355 A C 2.241 179.929 177.584 0.174 0.000 1.186 355 A CA 1.561 53.641 52.037 0.070 0.000 0.624 355 A CB -0.532 18.570 19.000 0.170 0.000 0.822 355 A HN 0.363 nan 8.150 nan 0.000 0.444 356 K N 0.467 120.817 120.400 -0.083 0.000 2.063 356 K HA -0.148 4.170 4.320 -0.004 0.000 0.208 356 K C 2.313 178.948 176.600 0.058 0.000 1.048 356 K CA 1.768 57.990 56.287 -0.108 0.000 0.928 356 K CB -0.568 31.803 32.500 -0.215 0.000 0.713 356 K HN 0.701 nan 8.250 nan 0.000 0.442 357 S N 0.614 116.349 115.700 0.059 0.000 2.496 357 S HA -0.063 4.405 4.470 -0.004 0.000 0.224 357 S C 1.995 176.696 174.600 0.168 0.000 0.996 357 S CA 1.013 59.267 58.200 0.090 0.000 0.927 357 S CB -0.164 63.052 63.200 0.028 0.000 0.774 357 S HN 0.298 nan 8.310 nan 0.000 0.524 358 S N 0.228 116.076 115.700 0.247 0.000 2.507 358 S HA -0.029 4.439 4.470 -0.004 0.000 0.235 358 S C 1.307 176.011 174.600 0.174 0.000 0.988 358 S CA 0.319 58.657 58.200 0.229 0.000 0.944 358 S CB -0.835 62.557 63.200 0.320 0.000 0.762 358 S HN 0.602 nan 8.310 nan 0.000 0.526 359 Y N 1.385 121.751 120.300 0.111 0.000 2.490 359 Y HA 0.393 4.941 4.550 -0.004 0.000 0.285 359 Y C 1.166 177.120 175.900 0.091 0.000 1.117 359 Y CA 0.084 58.246 58.100 0.105 0.000 1.262 359 Y CB 0.119 38.634 38.460 0.092 0.000 1.043 359 Y HN 0.232 nan 8.280 nan 0.000 0.553 360 K N 1.290 121.822 120.400 0.220 0.000 3.022 360 K HA 0.223 4.541 4.320 -0.004 0.000 0.178 360 K C -2.765 173.900 176.600 0.109 0.000 1.089 360 K CA -1.704 54.670 56.287 0.146 0.000 0.916 360 K CB 0.856 33.424 32.500 0.114 0.000 1.159 360 K HN -0.013 nan 8.250 nan 0.000 0.592 361 P HA -0.019 nan 4.420 nan 0.000 0.274 361 P C 0.652 177.968 177.300 0.028 0.000 1.260 361 P CA 0.022 63.159 63.100 0.062 0.000 0.793 361 P CB 0.946 32.682 31.700 0.061 0.000 1.048 362 G N 0.529 109.322 108.800 -0.011 0.000 2.464 362 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.214 362 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.214 362 G C 1.674 176.504 174.900 -0.116 0.000 1.218 362 G CA 0.722 45.797 45.100 -0.041 0.000 0.794 362 G HN 0.567 nan 8.290 nan 0.000 0.542 363 R N -0.628 119.737 120.500 -0.225 0.000 2.279 363 R HA -0.225 4.113 4.340 -0.004 0.000 0.264 363 R C 0.781 176.657 176.300 -0.706 0.000 1.138 363 R CA 1.824 57.620 56.100 -0.506 0.000 0.981 363 R CB -0.411 29.461 30.300 -0.713 0.000 0.909 363 R HN 0.378 nan 8.270 nan 0.000 0.462 364 F N -0.326 119.528 119.950 -0.161 0.000 2.923 364 F HA 0.351 4.876 4.527 -0.003 0.000 0.314 364 F C 0.938 176.687 175.800 -0.084 0.000 1.196 364 F CA -0.017 57.841 58.000 -0.236 0.000 1.320 364 F CB 1.022 39.625 39.000 -0.662 0.000 0.953 364 F HN 0.238 nan 8.300 nan 0.000 0.505 365 G N 0.201 109.039 108.800 0.063 0.000 2.273 365 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.280 365 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.280 365 G C 1.231 176.179 174.900 0.080 0.000 1.047 365 G CA 0.368 45.512 45.100 0.074 0.000 0.869 365 G HN 1.293 nan 8.290 nan 0.000 0.502 366 G N -1.451 107.391 108.800 0.070 0.000 2.203 366 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.263 366 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.263 366 G C 0.592 175.550 174.900 0.097 0.000 1.012 366 G CA 1.146 46.291 45.100 0.074 0.000 0.749 366 G HN 0.861 nan 8.290 nan 0.000 0.512 367 K N -0.356 120.123 120.400 0.132 0.000 2.126 367 K HA 0.355 4.673 4.320 -0.004 0.000 0.257 367 K C 0.729 177.418 176.600 0.148 0.000 1.007 367 K CA -0.837 55.540 56.287 0.149 0.000 0.928 367 K CB 0.841 33.480 32.500 0.232 0.000 1.013 367 K HN 0.367 nan 8.250 nan 0.000 0.473 368 R N 1.879 122.450 120.500 0.118 0.000 2.210 368 R HA 0.152 4.490 4.340 -0.004 0.000 0.338 368 R C -0.522 175.859 176.300 0.135 0.000 1.062 368 R CA -0.343 55.830 56.100 0.121 0.000 0.902 368 R CB -0.113 30.229 30.300 0.070 0.000 1.050 368 R HN 0.325 nan 8.270 nan 0.000 0.461 369 I N 4.454 125.134 120.570 0.184 0.000 2.347 369 I HA 0.104 4.272 4.170 -0.004 0.000 0.294 369 I C 0.136 176.373 176.117 0.200 0.000 1.090 369 I CA 0.254 61.692 61.300 0.231 0.000 1.314 369 I CB 0.897 39.040 38.000 0.238 0.000 1.423 369 I HN 0.568 nan 8.210 nan 0.000 0.503 370 Q N 4.756 124.669 119.800 0.189 0.000 2.235 370 Q HA 0.462 4.800 4.340 -0.004 0.000 0.256 370 Q C -0.660 175.570 176.000 0.384 0.000 0.951 370 Q CA -0.661 55.252 55.803 0.183 0.000 0.890 370 Q CB 1.363 30.043 28.738 -0.096 0.000 1.279 370 Q HN 0.498 nan 8.270 nan 0.000 0.444 371 Q N 1.341 121.315 119.800 0.290 0.000 2.230 371 Q HA 0.781 5.119 4.340 -0.004 0.000 0.253 371 Q C -1.702 174.485 176.000 0.311 0.000 0.919 371 Q CA -0.126 55.839 55.803 0.271 0.000 0.908 371 Q CB 1.472 30.262 28.738 0.087 0.000 1.245 371 Q HN 0.712 nan 8.270 nan 0.000 0.437 372 A N 3.596 126.603 122.820 0.312 0.000 2.583 372 A HA 0.827 5.145 4.320 -0.004 0.000 0.289 372 A C -1.534 176.166 177.584 0.193 0.000 1.151 372 A CA -0.711 51.488 52.037 0.270 0.000 0.695 372 A CB 1.293 20.505 19.000 0.354 0.000 1.290 372 A HN 0.681 nan 8.150 nan 0.000 0.419 373 I N 0.811 121.480 120.570 0.164 0.000 2.534 373 I HA 0.322 4.490 4.170 -0.004 0.000 0.286 373 I C -1.383 174.818 176.117 0.141 0.000 1.094 373 I CA -0.477 60.936 61.300 0.188 0.000 1.055 373 I CB 1.837 39.968 38.000 0.218 0.000 1.225 373 I HN 0.547 nan 8.210 nan 0.000 0.435 374 L N 7.044 128.347 121.223 0.133 0.000 2.295 374 L HA 0.641 4.978 4.340 -0.004 0.000 0.285 374 L C 0.027 176.844 176.870 -0.088 0.000 1.035 374 L CA 0.221 55.072 54.840 0.017 0.000 0.806 374 L CB 1.613 43.711 42.059 0.066 0.000 1.214 374 L HN 0.647 nan 8.230 nan 0.000 0.426 375 S N 5.895 121.386 115.700 -0.349 0.000 2.502 375 S HA 0.805 5.273 4.470 -0.004 0.000 0.304 375 S C -0.626 173.657 174.600 -0.528 0.000 1.097 375 S CA -0.695 57.035 58.200 -0.783 0.000 1.045 375 S CB 0.849 63.016 63.200 -1.720 0.000 1.019 375 S HN 0.553 nan 8.310 nan 0.000 0.481 376 I N 2.353 122.644 120.570 -0.465 0.000 2.569 376 I HA 0.448 4.616 4.170 -0.004 0.000 0.296 376 I C -0.054 175.913 176.117 -0.250 0.000 1.028 376 I CA -0.964 60.141 61.300 -0.325 0.000 1.082 376 I CB 2.205 39.962 38.000 -0.405 0.000 1.264 376 I HN 0.672 nan 8.210 nan 0.000 0.429 377 K N 4.850 125.162 120.400 -0.147 0.000 2.379 377 K HA 0.274 4.592 4.320 -0.004 0.000 0.284 377 K C -0.850 175.777 176.600 0.045 0.000 1.044 377 K CA -0.350 55.902 56.287 -0.058 0.000 0.974 377 K CB 0.806 33.284 32.500 -0.037 0.000 0.962 377 K HN 0.423 nan 8.250 nan 0.000 0.474 378 V N 5.258 125.244 119.914 0.120 0.000 2.415 378 V HA 0.089 4.207 4.120 -0.004 0.000 0.267 378 V C 0.206 176.373 176.094 0.122 0.000 1.042 378 V CA 0.153 62.563 62.300 0.183 0.000 1.000 378 V CB -0.007 32.006 31.823 0.317 0.000 1.015 378 V HN 0.966 nan 8.190 nan 0.000 0.478 379 S N 2.464 118.213 115.700 0.082 0.000 2.752 379 S HA 0.349 4.817 4.470 -0.004 0.000 0.284 379 S C 0.787 175.389 174.600 0.003 0.000 1.189 379 S CA 0.054 58.278 58.200 0.039 0.000 0.835 379 S CB 1.659 64.876 63.200 0.029 0.000 1.192 379 S HN 0.713 nan 8.310 nan 0.000 0.506 380 T N -0.793 113.749 114.554 -0.020 0.000 3.160 380 T HA 0.228 4.576 4.350 -0.004 0.000 0.257 380 T C 0.358 175.011 174.700 -0.078 0.000 1.147 380 T CA 0.282 62.348 62.100 -0.057 0.000 1.064 380 T CB -0.533 68.300 68.868 -0.058 0.000 0.949 380 T HN 0.458 nan 8.240 nan 0.000 0.526 381 S N 1.574 117.245 115.700 -0.048 0.000 2.498 381 S HA 0.554 5.022 4.470 -0.004 0.000 0.324 381 S C -0.172 174.413 174.600 -0.024 0.000 1.071 381 S CA -0.819 57.352 58.200 -0.050 0.000 1.113 381 S CB 0.824 64.006 63.200 -0.030 0.000 0.976 381 S HN 0.352 nan 8.310 nan 0.000 0.462 382 L N 2.393 123.575 121.223 -0.067 0.000 2.416 382 L HA 0.435 4.773 4.340 -0.004 0.000 0.272 382 L C 1.395 178.323 176.870 0.097 0.000 1.161 382 L CA 0.343 55.146 54.840 -0.061 0.000 0.845 382 L CB 0.200 42.100 42.059 -0.266 0.000 1.119 382 L HN 0.973 nan 8.230 nan 0.000 0.464 383 G N 1.504 110.550 108.800 0.409 0.000 2.143 383 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.248 383 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.248 383 G C 0.203 175.143 174.900 0.067 0.000 0.991 383 G CA 0.117 45.349 45.100 0.220 0.000 0.689 383 G HN 0.694 nan 8.290 nan 0.000 0.522 384 E N 0.700 120.937 120.200 0.062 0.000 2.299 384 E HA 0.372 4.720 4.350 -0.004 0.000 0.272 384 E C 0.562 177.143 176.600 -0.031 0.000 1.043 384 E CA 0.197 56.602 56.400 0.008 0.000 0.895 384 E CB 0.138 29.845 29.700 0.011 0.000 1.011 384 E HN 0.265 nan 8.360 nan 0.000 0.432 385 D N 3.896 124.271 120.400 -0.042 0.000 2.812 385 D HA -0.118 4.519 4.640 -0.004 0.000 0.237 385 D C -2.422 173.815 176.300 -0.105 0.000 1.162 385 D CA 0.168 54.128 54.000 -0.066 0.000 0.740 385 D CB -0.117 40.646 40.800 -0.062 0.000 1.000 385 D HN 0.253 nan 8.370 nan 0.000 0.416 386 P HA 0.239 nan 4.420 nan 0.000 0.276 386 P C -0.554 176.655 177.300 -0.152 0.000 1.230 386 P CA -0.430 62.586 63.100 -0.140 0.000 0.776 386 P CB 1.470 33.106 31.700 -0.106 0.000 0.888 387 V N 4.775 124.575 119.914 -0.189 0.000 2.525 387 V HA 0.222 4.340 4.120 -0.004 0.000 0.299 387 V C -0.020 175.969 176.094 -0.174 0.000 1.034 387 V CA -0.777 61.422 62.300 -0.169 0.000 0.863 387 V CB 1.837 33.570 31.823 -0.150 0.000 0.999 387 V HN 0.417 nan 8.190 nan 0.000 0.423 388 L N 4.823 125.938 121.223 -0.180 0.000 2.289 388 L HA 0.731 5.069 4.340 -0.004 0.000 0.285 388 L C 0.223 177.058 176.870 -0.057 0.000 1.049 388 L CA 0.792 55.525 54.840 -0.178 0.000 0.804 388 L CB 1.762 43.599 42.059 -0.369 0.000 1.195 388 L HN 0.729 nan 8.230 nan 0.000 0.428 389 T N 4.459 119.022 114.554 0.014 0.000 2.792 389 T HA 0.585 4.933 4.350 -0.004 0.000 0.280 389 T C -0.860 173.900 174.700 0.100 0.000 0.990 389 T CA -0.381 61.758 62.100 0.064 0.000 0.960 389 T CB 1.359 70.290 68.868 0.107 0.000 0.939 389 T HN 0.313 nan 8.240 nan 0.000 0.439 390 V N 6.458 126.431 119.914 0.098 0.000 2.325 390 V HA 0.367 4.485 4.120 -0.004 0.000 0.280 390 V C -1.980 174.157 176.094 0.072 0.000 1.016 390 V CA -1.821 60.556 62.300 0.128 0.000 0.818 390 V CB 0.985 32.899 31.823 0.152 0.000 1.019 390 V HN 0.734 nan 8.190 nan 0.000 0.434 391 P HA 0.276 nan 4.420 nan 0.000 0.271 391 P C -2.646 174.671 177.300 0.028 0.000 1.216 391 P CA -1.455 61.655 63.100 0.017 0.000 0.776 391 P CB 0.606 32.293 31.700 -0.022 0.000 0.881 392 P HA 0.029 nan 4.420 nan 0.000 0.268 392 P C 0.307 177.631 177.300 0.039 0.000 1.204 392 P CA -0.046 63.065 63.100 0.017 0.000 0.768 392 P CB 0.486 32.186 31.700 -0.000 0.000 0.842 393 N N 1.065 119.795 118.700 0.050 0.000 2.575 393 N HA -0.061 4.677 4.740 -0.004 0.000 0.192 393 N C 1.339 176.870 175.510 0.035 0.000 1.200 393 N CA 0.791 53.910 53.050 0.115 0.000 0.897 393 N CB -0.564 37.995 38.487 0.120 0.000 0.990 393 N HN 0.531 nan 8.380 nan 0.000 0.449 394 T N -3.643 110.894 114.554 -0.028 0.000 3.072 394 T HA 0.018 4.366 4.350 -0.004 0.000 0.266 394 T C 1.663 176.333 174.700 -0.050 0.000 1.127 394 T CA 0.529 62.564 62.100 -0.108 0.000 1.107 394 T CB 0.116 68.924 68.868 -0.101 0.000 0.910 394 T HN 0.056 nan 8.240 nan 0.000 0.513 395 V N 1.202 121.155 119.914 0.066 0.000 3.058 395 V HA 0.261 4.379 4.120 -0.004 0.000 0.233 395 V C 0.610 176.932 176.094 0.380 0.000 1.255 395 V CA 0.871 63.295 62.300 0.206 0.000 1.267 395 V CB 0.413 32.335 31.823 0.166 0.000 1.049 395 V HN 0.630 nan 8.190 nan 0.000 0.486 396 T N 0.875 115.563 114.554 0.224 0.000 2.856 396 T HA 0.583 4.931 4.350 -0.004 0.000 0.292 396 T C -0.233 174.622 174.700 0.258 0.000 0.980 396 T CA -0.408 61.789 62.100 0.162 0.000 1.091 396 T CB 1.621 70.445 68.868 -0.074 0.000 0.936 396 T HN 0.169 nan 8.240 nan 0.000 0.503 397 L N 1.958 123.316 121.223 0.225 0.000 2.540 397 L HA 0.394 4.732 4.340 -0.004 0.000 0.215 397 L C 1.058 177.784 176.870 -0.241 0.000 1.204 397 L CA -0.754 54.096 54.840 0.017 0.000 0.841 397 L CB 0.005 42.059 42.059 -0.009 0.000 1.420 397 L HN 0.858 nan 8.230 nan 0.000 0.519 398 M N 0.504 119.796 119.600 -0.514 0.000 2.260 398 M HA 0.164 4.642 4.480 -0.004 0.000 0.348 398 M C 0.550 176.783 176.300 -0.112 0.000 1.342 398 M CA 0.167 55.216 55.300 -0.419 0.000 1.040 398 M CB 0.037 32.441 32.600 -0.328 0.000 1.810 398 M HN 0.609 nan 8.290 nan 0.000 0.453 399 G N 3.848 112.667 108.800 0.031 0.000 2.368 399 G HA2 0.391 4.349 3.960 -0.004 0.000 0.233 399 G HA3 0.391 4.349 3.960 -0.004 0.000 0.233 399 G C -0.583 174.398 174.900 0.134 0.000 1.267 399 G CA 0.127 45.325 45.100 0.163 0.000 0.873 399 G HN 1.128 nan 8.290 nan 0.000 0.539 400 A N 1.882 124.659 122.820 -0.071 0.000 2.564 400 A HA 0.677 4.994 4.320 -0.004 0.000 0.291 400 A C -0.188 176.830 177.584 -0.943 0.000 1.102 400 A CA -0.762 50.981 52.037 -0.491 0.000 0.660 400 A CB 0.609 19.441 19.000 -0.281 0.000 1.283 400 A HN 0.693 nan 8.150 nan 0.000 0.430 401 E N -0.627 118.984 120.200 -0.983 0.000 2.438 401 E HA 0.373 4.721 4.350 -0.004 0.000 0.261 401 E C 0.499 176.981 176.600 -0.197 0.000 1.103 401 E CA 1.106 57.193 56.400 -0.521 0.000 0.959 401 E CB 0.574 30.204 29.700 -0.117 0.000 0.958 401 E HN 0.994 nan 8.360 nan 0.000 0.447 402 G N 0.579 109.436 108.800 0.095 0.000 2.634 402 G HA2 0.555 4.513 3.960 -0.004 0.000 0.309 402 G HA3 0.555 4.513 3.960 -0.004 0.000 0.309 402 G C -1.473 173.690 174.900 0.439 0.000 1.299 402 G CA -0.743 44.458 45.100 0.168 0.000 0.798 402 G HN 0.441 nan 8.290 nan 0.000 0.490 403 R N -0.746 119.995 120.500 0.402 0.000 2.604 403 R HA 0.405 4.743 4.340 -0.004 0.000 0.261 403 R C -1.757 174.743 176.300 0.333 0.000 1.080 403 R CA -0.728 55.620 56.100 0.413 0.000 0.917 403 R CB 1.404 32.016 30.300 0.519 0.000 1.252 403 R HN 0.381 nan 8.270 nan 0.000 0.456 404 I N 5.808 126.545 120.570 0.278 0.000 2.307 404 I HA 0.287 4.455 4.170 -0.004 0.000 0.289 404 I C -0.404 175.862 176.117 0.248 0.000 1.021 404 I CA -0.631 60.805 61.300 0.226 0.000 1.224 404 I CB 0.769 38.861 38.000 0.154 0.000 1.376 404 I HN 0.464 nan 8.210 nan 0.000 0.470 405 L N 5.993 127.401 121.223 0.308 0.000 2.334 405 L HA 0.564 4.902 4.340 -0.004 0.000 0.275 405 L C 0.500 177.579 176.870 0.348 0.000 1.036 405 L CA -0.042 55.005 54.840 0.345 0.000 0.807 405 L CB 1.573 43.846 42.059 0.356 0.000 1.231 405 L HN 0.443 nan 8.230 nan 0.000 0.438 406 T N 1.787 116.531 114.554 0.317 0.000 2.906 406 T HA 0.591 4.939 4.350 -0.004 0.000 0.302 406 T C -0.904 173.919 174.700 0.205 0.000 1.002 406 T CA -0.381 61.878 62.100 0.264 0.000 0.988 406 T CB 1.157 70.198 68.868 0.288 0.000 0.972 406 T HN 0.205 nan 8.240 nan 0.000 0.447 407 V N 3.400 123.405 119.914 0.152 0.000 2.409 407 V HA 0.761 4.879 4.120 -0.004 0.000 0.290 407 V C 0.923 176.990 176.094 -0.045 0.000 1.017 407 V CA 0.176 62.556 62.300 0.134 0.000 0.841 407 V CB 0.662 32.629 31.823 0.241 0.000 1.003 407 V HN 1.211 nan 8.190 nan 0.000 0.426 408 G N 5.203 113.940 108.800 -0.104 0.000 2.536 408 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.280 408 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.280 408 G C 0.887 175.647 174.900 -0.233 0.000 1.152 408 G CA 0.870 45.837 45.100 -0.221 0.000 0.970 408 G HN 1.371 nan 8.290 nan 0.000 0.549 409 T N -1.729 112.635 114.554 -0.316 0.000 3.069 409 T HA 0.575 4.922 4.350 -0.004 0.000 0.252 409 T C 1.000 175.395 174.700 -0.509 0.000 1.053 409 T CA 1.207 63.105 62.100 -0.335 0.000 0.964 409 T CB 0.260 68.975 68.868 -0.255 0.000 1.005 409 T HN 0.824 nan 8.240 nan 0.000 0.532 410 S N 1.640 117.054 115.700 -0.476 0.000 2.610 410 S HA 0.493 4.961 4.470 -0.004 0.000 0.273 410 S C -0.661 173.421 174.600 -0.864 0.000 1.274 410 S CA -0.691 57.155 58.200 -0.590 0.000 1.023 410 S CB 0.455 63.450 63.200 -0.342 0.000 0.962 410 S HN 0.455 nan 8.310 nan 0.000 0.523 411 H N 0.596 119.279 119.070 -0.645 0.000 2.690 411 H HA 0.619 5.173 4.556 -0.004 0.000 0.368 411 H C -1.190 173.704 175.328 -0.725 0.000 1.150 411 H CA -0.486 55.258 56.048 -0.506 0.000 1.174 411 H CB 1.220 30.785 29.762 -0.327 0.000 1.684 411 H HN 0.466 nan 8.280 nan 0.000 0.538 412 F N 0.601 120.667 119.950 0.193 0.000 2.643 412 F HA 0.358 4.883 4.527 -0.003 0.000 0.314 412 F C -0.734 175.176 175.800 0.183 0.000 1.096 412 F CA -1.030 57.083 58.000 0.187 0.000 0.953 412 F CB 1.770 40.861 39.000 0.152 0.000 1.345 412 F HN 0.223 nan 8.300 nan 0.000 0.468 413 L N 2.350 123.838 121.223 0.441 0.000 2.372 413 L HA 0.519 4.857 4.340 -0.004 0.000 0.274 413 L C -1.620 175.484 176.870 0.389 0.000 0.988 413 L CA -0.624 54.412 54.840 0.327 0.000 0.833 413 L CB 0.908 43.080 42.059 0.189 0.000 1.236 413 L HN 0.541 nan 8.230 nan 0.000 0.410 414 Y N 4.130 124.543 120.300 0.189 0.000 2.299 414 Y HA 0.560 5.108 4.550 -0.004 0.000 0.326 414 Y C -0.595 175.349 175.900 0.074 0.000 1.164 414 Y CA -0.197 57.956 58.100 0.088 0.000 1.234 414 Y CB 0.991 39.438 38.460 -0.022 0.000 1.219 414 Y HN 0.794 nan 8.280 nan 0.000 0.497 415 Q N 6.964 126.349 119.800 -0.693 0.000 2.292 415 Q HA 0.300 4.637 4.340 -0.004 0.000 0.270 415 Q C -0.837 174.543 176.000 -1.033 0.000 1.024 415 Q CA -1.017 54.403 55.803 -0.638 0.000 0.768 415 Q CB 1.206 29.873 28.738 -0.118 0.000 1.250 415 Q HN 0.934 nan 8.270 nan 0.000 0.447 416 R N 1.907 121.828 120.500 -0.965 0.000 2.638 416 R HA 0.044 4.382 4.340 -0.004 0.000 0.268 416 R C 0.141 176.231 176.300 -0.351 0.000 1.006 416 R CA 0.868 56.579 56.100 -0.649 0.000 1.088 416 R CB 0.306 30.382 30.300 -0.374 0.000 0.950 416 R HN 0.767 nan 8.270 nan 0.000 0.419 417 G N 2.348 111.013 108.800 -0.225 0.000 3.343 417 G HA2 0.063 4.020 3.960 -0.004 0.000 0.264 417 G HA3 0.063 4.020 3.960 -0.004 0.000 0.264 417 G C 0.351 175.199 174.900 -0.086 0.000 0.884 417 G CA -0.480 44.546 45.100 -0.123 0.000 1.916 417 G HN 0.656 nan 8.290 nan 0.000 0.618 418 S N 0.262 115.908 115.700 -0.090 0.000 2.496 418 S HA 0.063 4.531 4.470 -0.004 0.000 0.224 418 S C 1.838 176.431 174.600 -0.011 0.000 0.996 418 S CA 0.209 58.389 58.200 -0.034 0.000 0.927 418 S CB 0.274 63.463 63.200 -0.018 0.000 0.774 418 S HN 0.515 nan 8.310 nan 0.000 0.524 419 S N 0.140 115.812 115.700 -0.047 0.000 2.397 419 S HA 0.280 4.748 4.470 -0.004 0.000 0.261 419 S C 1.235 175.842 174.600 0.012 0.000 1.151 419 S CA -0.332 57.850 58.200 -0.029 0.000 1.022 419 S CB -0.214 62.910 63.200 -0.128 0.000 1.187 419 S HN 0.444 nan 8.310 nan 0.000 0.473 420 Y N -0.044 120.305 120.300 0.081 0.000 2.373 420 Y HA 0.355 4.903 4.550 -0.003 0.000 0.293 420 Y C 0.507 176.495 175.900 0.147 0.000 1.129 420 Y CA -0.238 57.920 58.100 0.098 0.000 1.226 420 Y CB -0.505 38.012 38.460 0.095 0.000 1.000 420 Y HN 0.283 nan 8.280 nan 0.000 0.549 421 F N 1.709 121.395 119.950 -0.441 0.000 2.467 421 F HA 0.274 4.799 4.527 -0.004 0.000 0.362 421 F C 1.596 177.336 175.800 -0.099 0.000 1.090 421 F CA -0.363 57.510 58.000 -0.211 0.000 1.202 421 F CB 1.434 40.257 39.000 -0.295 0.000 1.113 421 F HN 0.089 nan 8.300 nan 0.000 0.541 422 S N 5.250 120.636 115.700 -0.524 0.000 2.412 422 S HA 0.259 4.727 4.470 -0.004 0.000 0.223 422 S C -2.008 172.358 174.600 -0.391 0.000 1.048 422 S CA -0.033 57.959 58.200 -0.347 0.000 0.954 422 S CB -0.578 62.490 63.200 -0.220 0.000 0.840 422 S HN 0.418 nan 8.310 nan 0.000 0.503 423 P HA 0.163 nan 4.420 nan 0.000 0.265 423 P C -1.037 176.182 177.300 -0.134 0.000 1.187 423 P CA 0.176 63.079 63.100 -0.329 0.000 0.766 423 P CB 0.345 31.832 31.700 -0.354 0.000 0.820 424 A N 3.795 126.508 122.820 -0.178 0.000 2.546 424 A HA 0.195 4.513 4.320 -0.004 0.000 0.243 424 A C -0.125 177.517 177.584 0.097 0.000 1.063 424 A CA 0.335 52.218 52.037 -0.257 0.000 0.757 424 A CB -0.789 17.644 19.000 -0.944 0.000 0.991 424 A HN 0.496 nan 8.150 nan 0.000 0.503 425 L N 2.266 123.547 121.223 0.096 0.000 2.331 425 L HA 0.628 4.966 4.340 -0.004 0.000 0.275 425 L C -0.364 176.583 176.870 0.129 0.000 1.022 425 L CA -0.307 54.550 54.840 0.028 0.000 0.812 425 L CB 1.572 43.556 42.059 -0.124 0.000 1.257 425 L HN 0.615 nan 8.230 nan 0.000 0.435 426 L N 2.998 124.266 121.223 0.074 0.000 2.568 426 L HA 0.354 4.692 4.340 -0.004 0.000 0.262 426 L C -1.406 175.625 176.870 0.268 0.000 0.980 426 L CA -0.471 54.509 54.840 0.234 0.000 0.882 426 L CB 1.284 43.444 42.059 0.169 0.000 1.198 426 L HN 0.418 nan 8.230 nan 0.000 0.425 427 Y N 3.274 123.713 120.300 0.233 0.000 2.436 427 Y HA 0.259 4.807 4.550 -0.003 0.000 0.343 427 Y C -1.960 174.123 175.900 0.306 0.000 1.008 427 Y CA -2.404 55.809 58.100 0.189 0.000 1.241 427 Y CB 0.368 38.879 38.460 0.086 0.000 1.153 427 Y HN 0.325 nan 8.280 nan 0.000 0.521 428 P HA -0.008 nan 4.420 nan 0.000 0.263 428 P C -0.408 177.064 177.300 0.287 0.000 1.195 428 P CA 0.263 63.595 63.100 0.386 0.000 0.762 428 P CB 0.426 32.321 31.700 0.326 0.000 0.799 429 M N 3.921 123.594 119.600 0.122 0.000 2.311 429 M HA 0.468 4.946 4.480 -0.004 0.000 0.325 429 M C -0.847 175.466 176.300 0.022 0.000 1.061 429 M CA -0.208 55.121 55.300 0.049 0.000 0.957 429 M CB 1.550 34.147 32.600 -0.005 0.000 1.646 429 M HN 0.302 nan 8.290 nan 0.000 0.434 430 T N 1.938 116.497 114.554 0.008 0.000 2.861 430 T HA 0.654 5.002 4.350 -0.004 0.000 0.287 430 T C -0.963 173.663 174.700 -0.123 0.000 1.003 430 T CA -0.847 61.258 62.100 0.008 0.000 0.977 430 T CB 1.760 70.700 68.868 0.119 0.000 0.996 430 T HN 0.613 nan 8.240 nan 0.000 0.448 431 V N 2.186 121.982 119.914 -0.198 0.000 2.667 431 V HA 0.913 5.030 4.120 -0.004 0.000 0.308 431 V C -0.770 175.267 176.094 -0.095 0.000 1.048 431 V CA -0.301 61.831 62.300 -0.280 0.000 0.928 431 V CB 1.912 33.342 31.823 -0.655 0.000 1.004 431 V HN 1.435 nan 8.190 nan 0.000 0.444 432 S N 5.563 121.253 115.700 -0.016 0.000 2.720 432 S HA 0.503 4.971 4.470 -0.004 0.000 0.278 432 S C -0.131 174.514 174.600 0.074 0.000 1.172 432 S CA -0.174 58.042 58.200 0.027 0.000 1.019 432 S CB 1.153 64.367 63.200 0.024 0.000 1.049 432 S HN 1.251 nan 8.310 nan 0.000 0.483 433 N N 2.612 121.357 118.700 0.075 0.000 1.584 433 N HA -0.236 4.502 4.740 -0.004 0.000 0.165 433 N C 0.196 175.793 175.510 0.145 0.000 0.759 433 N CA 1.828 54.927 53.050 0.081 0.000 1.144 433 N CB -1.016 37.504 38.487 0.055 0.000 1.365 433 N HN 0.809 nan 8.380 nan 0.000 0.454 434 K N 0.809 121.281 120.400 0.120 0.000 2.374 434 K HA 0.160 4.478 4.320 -0.004 0.000 0.202 434 K C 0.245 176.953 176.600 0.180 0.000 1.040 434 K CA 0.412 56.749 56.287 0.083 0.000 1.085 434 K CB 1.070 33.541 32.500 -0.048 0.000 0.873 434 K HN 0.598 nan 8.250 nan 0.000 0.539 435 T N -1.801 112.902 114.554 0.249 0.000 2.937 435 T HA 0.787 5.135 4.350 -0.004 0.000 0.283 435 T C -0.161 174.699 174.700 0.266 0.000 1.012 435 T CA -0.947 61.299 62.100 0.243 0.000 0.997 435 T CB 2.041 70.973 68.868 0.106 0.000 1.136 435 T HN 0.025 nan 8.240 nan 0.000 0.551 436 A N 0.251 123.174 122.820 0.171 0.000 2.435 436 A HA 0.854 5.172 4.320 -0.004 0.000 0.296 436 A C -0.446 177.122 177.584 -0.027 0.000 1.147 436 A CA -0.927 51.112 52.037 0.004 0.000 0.775 436 A CB 1.507 20.497 19.000 -0.017 0.000 1.340 436 A HN 0.937 nan 8.150 nan 0.000 0.427 437 T N 1.093 115.591 114.554 -0.093 0.000 2.991 437 T HA 0.519 4.867 4.350 -0.004 0.000 0.303 437 T C -0.704 173.821 174.700 -0.292 0.000 1.015 437 T CA -0.240 61.765 62.100 -0.159 0.000 1.007 437 T CB 0.764 69.547 68.868 -0.140 0.000 1.034 437 T HN 0.505 nan 8.240 nan 0.000 0.446 438 L N 3.192 124.235 121.223 -0.300 0.000 2.387 438 L HA 0.673 5.011 4.340 -0.004 0.000 0.266 438 L C 0.164 176.757 176.870 -0.462 0.000 1.059 438 L CA -1.085 53.605 54.840 -0.251 0.000 0.801 438 L CB 1.028 43.031 42.059 -0.093 0.000 1.223 438 L HN 0.592 nan 8.230 nan 0.000 0.456 439 H N -0.651 118.511 119.070 0.153 0.000 2.941 439 H HA 0.266 4.820 4.556 -0.004 0.000 0.344 439 H C -0.744 174.643 175.328 0.098 0.000 1.235 439 H CA -0.935 55.172 56.048 0.099 0.000 1.149 439 H CB 1.847 31.633 29.762 0.039 0.000 1.885 439 H HN 0.423 nan 8.280 nan 0.000 0.558 440 S N 4.192 119.984 115.700 0.153 0.000 2.737 440 S HA 0.010 4.477 4.470 -0.004 0.000 0.315 440 S C -1.970 172.497 174.600 -0.222 0.000 1.236 440 S CA -0.682 57.516 58.200 -0.003 0.000 1.093 440 S CB -0.251 62.944 63.200 -0.009 0.000 0.832 440 S HN 0.338 nan 8.310 nan 0.000 0.507 441 P HA 0.062 nan 4.420 nan 0.000 0.269 441 P C -0.866 176.129 177.300 -0.509 0.000 1.215 441 P CA -0.196 62.516 63.100 -0.647 0.000 0.780 441 P CB 0.383 31.284 31.700 -1.332 0.000 0.898 442 Y N 0.347 120.461 120.300 -0.309 0.000 2.299 442 Y HA 0.340 4.888 4.550 -0.004 0.000 0.326 442 Y C 1.433 177.044 175.900 -0.482 0.000 1.164 442 Y CA 0.456 58.340 58.100 -0.360 0.000 1.234 442 Y CB 0.940 39.254 38.460 -0.244 0.000 1.219 442 Y HN 0.334 nan 8.280 nan 0.000 0.497 443 T N -0.413 113.857 114.554 -0.474 0.000 2.887 443 T HA 0.679 5.026 4.350 -0.004 0.000 0.288 443 T C -1.126 173.172 174.700 -0.669 0.000 1.021 443 T CA -0.844 61.068 62.100 -0.313 0.000 1.000 443 T CB 0.984 69.857 68.868 0.009 0.000 1.034 443 T HN 0.292 nan 8.240 nan 0.000 0.467 444 F N 1.952 121.915 119.950 0.022 0.000 2.564 444 F HA 0.441 4.965 4.527 -0.004 0.000 0.368 444 F C 1.313 177.131 175.800 0.031 0.000 1.127 444 F CA -1.252 56.763 58.000 0.025 0.000 1.170 444 F CB 0.602 39.606 39.000 0.006 0.000 1.397 444 F HN 0.574 nan 8.300 nan 0.000 0.493 445 N N 1.858 120.629 118.700 0.119 0.000 2.133 445 N HA -0.251 4.487 4.740 -0.004 0.000 0.193 445 N C 1.958 177.556 175.510 0.147 0.000 1.012 445 N CA 1.872 54.988 53.050 0.110 0.000 0.871 445 N CB 0.199 38.775 38.487 0.149 0.000 1.011 445 N HN 0.631 nan 8.380 nan 0.000 0.435 446 A N -1.310 121.655 122.820 0.242 0.000 2.178 446 A HA 0.083 4.401 4.320 -0.004 0.000 0.211 446 A C 0.477 178.239 177.584 0.296 0.000 1.157 446 A CA -0.043 52.167 52.037 0.289 0.000 0.780 446 A CB -0.216 18.996 19.000 0.354 0.000 0.828 446 A HN 0.294 nan 8.150 nan 0.000 0.476 447 F N 3.180 123.064 119.950 -0.110 0.000 2.605 447 F HA 0.305 4.829 4.527 -0.004 0.000 0.352 447 F C 0.854 176.498 175.800 -0.260 0.000 1.236 447 F CA -0.731 56.940 58.000 -0.548 0.000 1.267 447 F CB -0.641 37.738 39.000 -1.034 0.000 1.632 447 F HN 0.133 nan 8.300 nan 0.000 0.639 448 T N 2.429 117.085 114.554 0.170 0.000 2.927 448 T HA 0.666 5.014 4.350 -0.004 0.000 0.281 448 T C -0.144 174.609 174.700 0.088 0.000 0.998 448 T CA -1.014 61.122 62.100 0.061 0.000 1.019 448 T CB 2.167 71.056 68.868 0.035 0.000 1.061 448 T HN 0.531 nan 8.240 nan 0.000 0.518 449 R N 0.990 121.503 120.500 0.021 0.000 2.628 449 R HA 0.465 4.803 4.340 -0.004 0.000 0.288 449 R C -3.355 172.963 176.300 0.031 0.000 0.980 449 R CA -2.346 53.775 56.100 0.036 0.000 0.891 449 R CB 1.164 31.465 30.300 0.002 0.000 1.188 449 R HN 0.480 nan 8.270 nan 0.000 0.450 450 P HA 0.219 nan 4.420 nan 0.000 0.268 450 P C -0.358 176.970 177.300 0.046 0.000 1.205 450 P CA 0.231 63.362 63.100 0.051 0.000 0.771 450 P CB 1.040 32.780 31.700 0.066 0.000 0.858 451 G N 1.137 109.961 108.800 0.041 0.000 2.727 451 G HA2 0.549 4.507 3.960 -0.004 0.000 0.289 451 G HA3 0.549 4.507 3.960 -0.004 0.000 0.289 451 G C -1.108 173.817 174.900 0.041 0.000 1.418 451 G CA -0.621 44.503 45.100 0.040 0.000 0.818 451 G HN 0.575 nan 8.290 nan 0.000 0.486 452 S N -0.518 115.206 115.700 0.040 0.000 2.525 452 S HA 0.628 5.096 4.470 -0.004 0.000 0.290 452 S C 0.336 174.958 174.600 0.037 0.000 1.152 452 S CA -0.676 57.545 58.200 0.036 0.000 1.072 452 S CB 1.102 64.321 63.200 0.031 0.000 1.027 452 S HN 0.593 nan 8.310 nan 0.000 0.500 453 I N 3.268 123.859 120.570 0.035 0.000 2.919 453 I HA 0.036 4.204 4.170 -0.004 0.000 0.303 453 I C -0.904 175.235 176.117 0.038 0.000 1.221 453 I CA -0.902 60.420 61.300 0.037 0.000 1.444 453 I CB 0.339 38.359 38.000 0.032 0.000 1.331 453 I HN 0.670 nan 8.210 nan 0.000 0.572 454 P HA 0.112 nan 4.420 nan 0.000 0.257 454 P C 0.136 177.475 177.300 0.064 0.000 1.325 454 P CA 0.146 63.276 63.100 0.051 0.000 0.850 454 P CB -0.052 31.678 31.700 0.051 0.000 1.324 455 c N 1.928 120.569 118.600 0.067 0.000 2.306 455 c HA 0.186 4.754 4.570 -0.004 0.000 0.341 455 c C 1.280 175.401 174.090 0.052 0.000 1.381 455 c CA -0.692 55.684 56.329 0.079 0.000 1.784 455 c CB -1.744 40.819 42.510 0.088 0.000 2.555 455 c HN 0.374 nan 8.230 nan 0.000 0.565 456 Q N 1.073 120.900 119.800 0.044 0.000 2.407 456 Q HA 0.395 4.733 4.340 -0.004 0.000 0.214 456 Q C 1.283 177.296 176.000 0.021 0.000 1.043 456 Q CA 0.497 56.320 55.803 0.034 0.000 0.983 456 Q CB 0.413 29.172 28.738 0.034 0.000 1.211 456 Q HN 0.238 nan 8.270 nan 0.000 0.564 457 A N 1.459 124.290 122.820 0.019 0.000 1.903 457 A HA -0.246 4.072 4.320 -0.004 0.000 0.219 457 A C 1.999 179.583 177.584 -0.001 0.000 1.191 457 A CA 2.783 54.825 52.037 0.008 0.000 0.638 457 A CB -1.068 17.947 19.000 0.026 0.000 0.823 457 A HN 0.894 nan 8.150 nan 0.000 0.451 458 S N -0.574 115.134 115.700 0.014 0.000 2.631 458 S HA 0.563 5.030 4.470 -0.004 0.000 0.217 458 S C 0.805 175.417 174.600 0.020 0.000 0.958 458 S CA 0.202 58.412 58.200 0.016 0.000 0.920 458 S CB -0.770 62.445 63.200 0.025 0.000 0.776 458 S HN 0.927 nan 8.310 nan 0.000 0.517 459 A N 2.513 125.347 122.820 0.023 0.000 2.507 459 A HA 0.419 4.737 4.320 -0.004 0.000 0.235 459 A C 1.275 178.894 177.584 0.059 0.000 1.070 459 A CA -0.117 51.950 52.037 0.049 0.000 0.768 459 A CB 0.164 19.207 19.000 0.073 0.000 1.011 459 A HN 0.759 nan 8.150 nan 0.000 0.502 460 R N -0.201 120.349 120.500 0.084 0.000 2.582 460 R HA 0.267 4.605 4.340 -0.004 0.000 0.285 460 R C -0.429 175.944 176.300 0.121 0.000 0.940 460 R CA -0.016 56.146 56.100 0.104 0.000 1.072 460 R CB -0.325 30.018 30.300 0.071 0.000 1.527 460 R HN 0.477 nan 8.270 nan 0.000 0.538 461 c N 2.371 121.019 118.600 0.080 0.000 2.435 461 c HA 0.584 5.152 4.570 -0.004 0.000 0.333 461 c C -2.455 171.545 174.090 -0.151 0.000 1.202 461 c CA -1.901 54.422 56.329 -0.011 0.000 1.830 461 c CB 2.076 44.574 42.510 -0.020 0.000 2.326 461 c HN 0.178 nan 8.230 nan 0.000 0.507 462 P HA 0.219 nan 4.420 nan 0.000 0.265 462 P C -0.697 176.282 177.300 -0.535 0.000 1.193 462 P CA 0.648 63.076 63.100 -1.120 0.000 0.765 462 P CB 0.317 31.475 31.700 -0.904 0.000 0.823 463 N N -0.355 118.149 118.700 -0.327 0.000 2.961 463 N HA 0.316 5.054 4.740 -0.004 0.000 0.245 463 N C -1.577 173.977 175.510 0.073 0.000 1.404 463 N CA -0.667 52.335 53.050 -0.079 0.000 0.880 463 N CB 1.179 39.661 38.487 -0.009 0.000 1.461 463 N HN 0.192 nan 8.380 nan 0.000 0.510 464 S N 0.740 116.469 115.700 0.048 0.000 2.452 464 S HA 0.736 5.204 4.470 -0.004 0.000 0.284 464 S C -0.564 174.076 174.600 0.067 0.000 1.171 464 S CA -0.249 57.996 58.200 0.075 0.000 1.064 464 S CB -1.006 62.224 63.200 0.050 0.000 0.967 464 S HN 0.593 nan 8.310 nan 0.000 0.484 465 c N 2.101 120.747 118.600 0.075 0.000 3.231 465 c HA 0.748 5.316 4.570 -0.004 0.000 0.343 465 c C -1.299 172.819 174.090 0.047 0.000 1.349 465 c CA -0.809 55.550 56.329 0.050 0.000 1.209 465 c CB 0.442 42.988 42.510 0.060 0.000 1.475 465 c HN 0.539 nan 8.230 nan 0.000 0.460 466 V N 1.532 121.463 119.914 0.028 0.000 2.629 466 V HA 0.678 4.796 4.120 -0.004 0.000 0.263 466 V C 0.169 176.288 176.094 0.043 0.000 0.959 466 V CA 0.828 63.157 62.300 0.049 0.000 0.869 466 V CB 0.473 32.330 31.823 0.056 0.000 1.060 466 V HN 1.332 nan 8.190 nan 0.000 0.474 467 T N 2.112 116.695 114.554 0.047 0.000 2.574 467 T HA 0.860 5.208 4.350 -0.004 0.000 0.224 467 T C 0.509 175.237 174.700 0.047 0.000 0.792 467 T CA 1.040 63.170 62.100 0.050 0.000 1.317 467 T CB 1.157 70.050 68.868 0.042 0.000 1.590 467 T HN 1.908 nan 8.240 nan 0.000 0.456 468 G N -0.012 108.813 108.800 0.042 0.000 2.642 468 G HA2 0.143 4.101 3.960 -0.004 0.000 0.231 468 G HA3 0.143 4.101 3.960 -0.004 0.000 0.231 468 G C -0.429 174.502 174.900 0.052 0.000 1.338 468 G CA 0.050 45.166 45.100 0.028 0.000 0.883 468 G HN 1.716 nan 8.290 nan 0.000 0.570 469 V N -1.242 118.683 119.914 0.018 0.000 3.225 469 V HA 0.592 4.710 4.120 -0.004 0.000 0.293 469 V C -1.332 174.703 176.094 -0.099 0.000 1.405 469 V CA -0.484 61.831 62.300 0.024 0.000 1.038 469 V CB 1.912 33.808 31.823 0.121 0.000 1.123 469 V HN 1.816 nan 8.190 nan 0.000 0.447 470 Y N 4.263 124.260 120.300 -0.506 0.000 2.539 470 Y HA 0.628 5.176 4.550 -0.004 0.000 0.352 470 Y C 0.452 176.247 175.900 -0.176 0.000 1.004 470 Y CA 0.520 58.350 58.100 -0.450 0.000 1.278 470 Y CB 0.760 38.643 38.460 -0.962 0.000 1.136 470 Y HN 0.750 nan 8.280 nan 0.000 0.528 471 T N 3.154 117.575 114.554 -0.222 0.000 3.089 471 T HA 0.300 4.648 4.350 -0.004 0.000 0.340 471 T C -1.072 173.276 174.700 -0.587 0.000 1.008 471 T CA -1.070 60.951 62.100 -0.131 0.000 1.096 471 T CB 0.389 69.302 68.868 0.076 0.000 1.024 471 T HN 0.580 nan 8.240 nan 0.000 0.477 472 D N 2.608 122.545 120.400 -0.773 0.000 2.312 472 D HA 0.579 5.217 4.640 -0.004 0.000 0.248 472 D C -2.741 173.191 176.300 -0.613 0.000 1.086 472 D CA -2.239 50.969 54.000 -1.319 0.000 0.948 472 D CB 1.066 41.127 40.800 -1.231 0.000 1.162 472 D HN 0.324 nan 8.370 nan 0.000 0.446 473 P HA 0.223 nan 4.420 nan 0.000 0.306 473 P C -1.726 175.453 177.300 -0.202 0.000 1.385 473 P CA -0.710 62.191 63.100 -0.331 0.000 0.915 473 P CB 0.719 32.036 31.700 -0.638 0.000 1.013 474 Y N 5.627 125.855 120.300 -0.120 0.000 2.335 474 Y HA 0.394 4.941 4.550 -0.004 0.000 0.339 474 Y C -2.207 173.621 175.900 -0.119 0.000 0.987 474 Y CA -2.555 55.520 58.100 -0.042 0.000 1.140 474 Y CB 1.163 39.703 38.460 0.132 0.000 1.173 474 Y HN 0.276 nan 8.280 nan 0.000 0.486 475 P HA -0.072 nan 4.420 nan 0.000 0.256 475 P C -0.221 176.924 177.300 -0.258 0.000 1.189 475 P CA 0.593 63.311 63.100 -0.637 0.000 0.808 475 P CB 0.626 31.931 31.700 -0.658 0.000 0.793 476 L N 5.407 126.528 121.223 -0.170 0.000 2.356 476 L HA 0.339 4.677 4.340 -0.004 0.000 0.193 476 L C 0.488 177.357 176.870 -0.002 0.000 1.087 476 L CA 1.137 55.984 54.840 0.013 0.000 0.817 476 L CB 0.110 42.178 42.059 0.015 0.000 1.035 476 L HN 0.133 nan 8.230 nan 0.000 0.482 477 I N 0.315 120.781 120.570 -0.172 0.000 2.339 477 I HA 0.275 4.443 4.170 -0.004 0.000 0.290 477 I C -1.057 174.946 176.117 -0.190 0.000 0.994 477 I CA -0.435 60.771 61.300 -0.158 0.000 1.191 477 I CB 1.159 38.985 38.000 -0.290 0.000 1.343 477 I HN -0.073 nan 8.210 nan 0.000 0.458 478 F N 4.459 124.331 119.950 -0.129 0.000 2.575 478 F HA 0.520 5.045 4.527 -0.003 0.000 0.330 478 F C -0.085 175.687 175.800 -0.046 0.000 1.056 478 F CA -0.743 57.222 58.000 -0.058 0.000 0.964 478 F CB 0.916 39.957 39.000 0.068 0.000 1.258 478 F HN 0.186 nan 8.300 nan 0.000 0.484 479 Y N 0.650 121.109 120.300 0.266 0.000 2.316 479 Y HA 0.328 4.876 4.550 -0.004 0.000 0.324 479 Y C 1.632 177.604 175.900 0.121 0.000 1.267 479 Y CA -0.491 57.698 58.100 0.150 0.000 1.311 479 Y CB 0.812 39.339 38.460 0.112 0.000 1.267 479 Y HN 0.442 nan 8.280 nan 0.000 0.516 480 R N 0.548 121.184 120.500 0.226 0.000 2.159 480 R HA -0.200 4.138 4.340 -0.004 0.000 0.237 480 R C 1.241 177.425 176.300 -0.193 0.000 1.131 480 R CA 1.595 57.709 56.100 0.024 0.000 0.982 480 R CB -0.295 30.013 30.300 0.013 0.000 0.868 480 R HN 0.757 nan 8.270 nan 0.000 0.453 481 N N -0.679 117.984 118.700 -0.063 0.000 2.550 481 N HA -0.157 4.581 4.740 -0.004 0.000 0.186 481 N C -0.156 175.323 175.510 -0.053 0.000 1.110 481 N CA 0.836 53.809 53.050 -0.128 0.000 0.912 481 N CB 0.010 38.462 38.487 -0.058 0.000 0.968 481 N HN 0.245 nan 8.380 nan 0.000 0.448 482 H N -3.434 115.767 119.070 0.219 0.000 3.434 482 H HA -0.130 4.424 4.556 -0.003 0.000 0.191 482 H C -0.711 174.876 175.328 0.432 0.000 1.037 482 H CA 0.925 57.135 56.048 0.270 0.000 1.187 482 H CB -2.469 27.367 29.762 0.124 0.000 1.080 482 H HN 0.280 nan 8.280 nan 0.000 0.338 483 T N 2.442 117.300 114.554 0.507 0.000 2.851 483 T HA 0.328 4.676 4.350 -0.004 0.000 0.298 483 T C 0.867 175.816 174.700 0.415 0.000 0.977 483 T CA -0.549 61.849 62.100 0.497 0.000 1.126 483 T CB 0.985 70.111 68.868 0.431 0.000 0.916 483 T HN 0.153 nan 8.240 nan 0.000 0.529 484 L N 4.468 125.768 121.223 0.128 0.000 2.490 484 L HA 0.220 4.558 4.340 -0.004 0.000 0.274 484 L C 1.157 177.840 176.870 -0.310 0.000 1.201 484 L CA 0.705 55.234 54.840 -0.517 0.000 0.869 484 L CB 0.290 41.703 42.059 -1.076 0.000 1.123 484 L HN 0.639 nan 8.230 nan 0.000 0.484 485 R N 2.908 123.152 120.500 -0.426 0.000 2.197 485 R HA 0.401 4.739 4.340 -0.004 0.000 0.188 485 R C 0.279 176.491 176.300 -0.147 0.000 1.015 485 R CA 0.243 56.152 56.100 -0.318 0.000 1.132 485 R CB 0.279 30.260 30.300 -0.531 0.000 1.134 485 R HN 0.774 nan 8.270 nan 0.000 0.560 486 G N 0.730 109.403 108.800 -0.213 0.000 2.642 486 G HA2 0.539 4.496 3.960 -0.004 0.000 0.293 486 G HA3 0.539 4.496 3.960 -0.004 0.000 0.293 486 G C -1.165 173.601 174.900 -0.223 0.000 1.341 486 G CA -0.420 44.626 45.100 -0.089 0.000 0.916 486 G HN 0.036 nan 8.290 nan 0.000 0.474 487 V N -1.723 118.068 119.914 -0.204 0.000 3.078 487 V HA 0.874 4.991 4.120 -0.004 0.000 0.311 487 V C -1.216 174.887 176.094 0.016 0.000 1.138 487 V CA -1.270 60.877 62.300 -0.255 0.000 1.007 487 V CB 1.737 33.159 31.823 -0.667 0.000 1.045 487 V HN 0.891 nan 8.190 nan 0.000 0.432 488 F N 1.541 121.489 119.950 -0.002 0.000 2.470 488 F HA 1.006 5.531 4.527 -0.004 0.000 0.329 488 F C 0.323 176.200 175.800 0.128 0.000 1.072 488 F CA 0.597 58.645 58.000 0.080 0.000 0.989 488 F CB 1.841 40.874 39.000 0.055 0.000 1.193 488 F HN 1.200 nan 8.300 nan 0.000 0.481 489 G N 1.515 109.511 108.800 -1.339 0.000 2.466 489 G HA2 0.440 4.398 3.960 -0.004 0.000 0.291 489 G HA3 0.440 4.398 3.960 -0.004 0.000 0.291 489 G C -1.933 172.440 174.900 -0.878 0.000 1.460 489 G CA -0.869 43.756 45.100 -0.792 0.000 0.791 489 G HN 0.621 nan 8.290 nan 0.000 0.505 490 T N 1.813 116.162 114.554 -0.342 0.000 2.842 490 T HA 0.508 4.856 4.350 -0.004 0.000 0.308 490 T C 0.562 175.221 174.700 -0.068 0.000 1.041 490 T CA -0.356 61.647 62.100 -0.161 0.000 0.964 490 T CB 0.595 69.494 68.868 0.051 0.000 0.972 490 T HN 0.711 nan 8.240 nan 0.000 0.460 491 M N 1.943 121.441 119.600 -0.170 0.000 2.368 491 M HA 0.688 5.166 4.480 -0.004 0.000 0.311 491 M C -1.065 175.274 176.300 0.065 0.000 1.168 491 M CA -0.912 54.384 55.300 -0.007 0.000 1.044 491 M CB 0.630 33.141 32.600 -0.148 0.000 1.506 491 M HN 0.141 nan 8.290 nan 0.000 0.475 492 L N 2.506 123.793 121.223 0.107 0.000 2.270 492 L HA 0.256 4.594 4.340 -0.004 0.000 0.286 492 L C -0.443 176.477 176.870 0.083 0.000 1.059 492 L CA 0.426 55.326 54.840 0.099 0.000 0.839 492 L CB 0.105 42.232 42.059 0.113 0.000 1.221 492 L HN 0.694 nan 8.230 nan 0.000 0.431 493 D N 2.111 122.553 120.400 0.070 0.000 2.541 493 D HA 0.186 4.824 4.640 -0.004 0.000 0.231 493 D C -0.317 176.018 176.300 0.057 0.000 1.163 493 D CA 0.542 54.578 54.000 0.060 0.000 1.077 493 D CB 0.166 40.995 40.800 0.049 0.000 1.110 493 D HN 0.370 nan 8.370 nan 0.000 0.499 494 S N 1.457 117.193 115.700 0.059 0.000 2.558 494 S HA 0.146 4.614 4.470 -0.004 0.000 0.277 494 S C 0.725 175.355 174.600 0.050 0.000 1.143 494 S CA -0.670 57.562 58.200 0.052 0.000 0.865 494 S CB 1.217 64.451 63.200 0.056 0.000 1.102 494 S HN 0.103 nan 8.310 nan 0.000 0.454 495 E N 1.792 122.017 120.200 0.043 0.000 2.028 495 E HA -0.068 4.279 4.350 -0.004 0.000 0.191 495 E C 1.220 177.844 176.600 0.040 0.000 0.988 495 E CA 1.607 58.030 56.400 0.039 0.000 0.799 495 E CB 0.032 29.752 29.700 0.034 0.000 0.755 495 E HN 0.714 nan 8.360 nan 0.000 0.447 496 Q N -1.038 118.787 119.800 0.042 0.000 2.471 496 Q HA 0.289 4.627 4.340 -0.004 0.000 0.259 496 Q C 0.244 176.275 176.000 0.052 0.000 0.850 496 Q CA 0.045 55.874 55.803 0.044 0.000 0.981 496 Q CB 0.975 29.736 28.738 0.038 0.000 1.180 496 Q HN 0.016 nan 8.270 nan 0.000 0.571 497 A N 1.329 124.180 122.820 0.053 0.000 2.354 497 A HA 0.332 4.649 4.320 -0.004 0.000 0.269 497 A C -0.312 177.318 177.584 0.076 0.000 1.109 497 A CA -0.256 51.818 52.037 0.061 0.000 0.800 497 A CB 0.301 19.332 19.000 0.052 0.000 1.045 497 A HN 0.175 nan 8.150 nan 0.000 0.489 498 R N 1.560 122.117 120.500 0.095 0.000 2.853 498 R HA 0.302 4.640 4.340 -0.004 0.000 0.238 498 R C -1.054 175.313 176.300 0.113 0.000 1.538 498 R CA 0.386 56.558 56.100 0.119 0.000 1.166 498 R CB -0.601 29.793 30.300 0.157 0.000 1.201 498 R HN 0.576 nan 8.270 nan 0.000 0.606 499 L N 1.376 122.655 121.223 0.095 0.000 2.376 499 L HA 0.347 4.685 4.340 -0.004 0.000 0.258 499 L C -0.367 176.552 176.870 0.082 0.000 1.013 499 L CA -1.234 53.655 54.840 0.083 0.000 0.822 499 L CB 1.957 44.054 42.059 0.063 0.000 1.388 499 L HN 0.552 nan 8.230 nan 0.000 0.413 500 N N 0.425 119.172 118.700 0.078 0.000 2.498 500 N HA -0.122 4.616 4.740 -0.004 0.000 0.297 500 N C -2.655 172.907 175.510 0.087 0.000 1.338 500 N CA 0.012 53.108 53.050 0.077 0.000 0.681 500 N CB -0.978 37.546 38.487 0.062 0.000 0.952 500 N HN 0.275 nan 8.380 nan 0.000 0.524 501 P HA 0.355 nan 4.420 nan 0.000 0.276 501 P C -0.813 176.559 177.300 0.120 0.000 1.230 501 P CA -0.137 63.033 63.100 0.116 0.000 0.776 501 P CB 1.026 32.805 31.700 0.132 0.000 0.888 502 A N 2.450 125.321 122.820 0.085 0.000 2.385 502 A HA 0.551 4.869 4.320 -0.004 0.000 0.290 502 A C -0.361 177.227 177.584 0.006 0.000 1.094 502 A CA -0.396 51.673 52.037 0.053 0.000 0.729 502 A CB 0.809 19.821 19.000 0.019 0.000 1.194 502 A HN 0.350 nan 8.150 nan 0.000 0.442 503 S N 0.904 116.629 115.700 0.042 0.000 2.513 503 S HA 0.803 5.271 4.470 -0.004 0.000 0.276 503 S C 0.305 174.846 174.600 -0.098 0.000 1.254 503 S CA 0.293 58.489 58.200 -0.006 0.000 1.053 503 S CB 1.273 64.653 63.200 0.300 0.000 0.958 503 S HN 1.709 nan 8.310 nan 0.000 0.491 504 A N 2.590 125.233 122.820 -0.296 0.000 2.536 504 A HA 0.747 5.064 4.320 -0.004 0.000 0.293 504 A C -1.511 175.808 177.584 -0.441 0.000 1.119 504 A CA -0.664 51.146 52.037 -0.378 0.000 0.654 504 A CB 0.719 19.302 19.000 -0.695 0.000 1.291 504 A HN 0.559 nan 8.150 nan 0.000 0.439 505 V N 0.398 120.052 119.914 -0.433 0.000 2.513 505 V HA 0.721 4.839 4.120 -0.004 0.000 0.299 505 V C -1.228 174.586 176.094 -0.467 0.000 1.035 505 V CA -0.172 62.007 62.300 -0.203 0.000 0.889 505 V CB 0.933 32.767 31.823 0.019 0.000 0.988 505 V HN 0.626 nan 8.190 nan 0.000 0.440 506 F N 2.417 122.313 119.950 -0.091 0.000 2.565 506 F HA 0.645 5.170 4.527 -0.004 0.000 0.313 506 F C 0.024 175.889 175.800 0.109 0.000 1.091 506 F CA -1.031 56.964 58.000 -0.009 0.000 0.915 506 F CB 1.811 40.811 39.000 -0.000 0.000 1.208 506 F HN 0.653 nan 8.300 nan 0.000 0.453 507 D N -1.225 119.386 120.400 0.352 0.000 2.616 507 D HA 0.287 4.925 4.640 -0.004 0.000 0.260 507 D C 0.935 177.411 176.300 0.294 0.000 1.158 507 D CA -0.462 53.711 54.000 0.287 0.000 1.085 507 D CB 0.285 41.142 40.800 0.096 0.000 1.222 507 D HN 0.349 nan 8.370 nan 0.000 0.626 508 S N -1.948 113.757 115.700 0.009 0.000 2.469 508 S HA -0.160 4.308 4.470 -0.004 0.000 0.238 508 S C 1.467 175.971 174.600 -0.160 0.000 0.998 508 S CA 1.745 59.830 58.200 -0.191 0.000 0.957 508 S CB -1.068 61.993 63.200 -0.231 0.000 0.764 508 S HN 0.753 nan 8.310 nan 0.000 0.514 509 T N -2.030 112.435 114.554 -0.148 0.000 3.057 509 T HA 0.322 4.670 4.350 -0.004 0.000 0.254 509 T C 0.804 175.491 174.700 -0.022 0.000 0.965 509 T CA 0.368 62.312 62.100 -0.260 0.000 0.978 509 T CB -0.044 68.412 68.868 -0.687 0.000 1.169 509 T HN 0.537 nan 8.240 nan 0.000 0.489 510 S N 0.340 116.060 115.700 0.032 0.000 2.751 510 S HA 0.781 5.249 4.470 -0.004 0.000 0.310 510 S C -0.718 173.921 174.600 0.065 0.000 1.128 510 S CA -1.062 57.174 58.200 0.061 0.000 0.931 510 S CB 2.411 65.621 63.200 0.017 0.000 1.177 510 S HN 0.594 nan 8.310 nan 0.000 0.530 511 R N 0.197 120.669 120.500 -0.046 0.000 2.750 511 R HA 0.598 4.936 4.340 -0.004 0.000 0.281 511 R C 0.120 176.259 176.300 -0.269 0.000 0.972 511 R CA -0.414 55.506 56.100 -0.300 0.000 0.912 511 R CB 1.938 32.072 30.300 -0.277 0.000 1.187 511 R HN 0.985 nan 8.270 nan 0.000 0.464 512 S N 2.611 118.094 115.700 -0.361 0.000 2.598 512 S HA 0.290 4.758 4.470 -0.004 0.000 0.267 512 S C 0.254 174.746 174.600 -0.180 0.000 1.189 512 S CA -0.739 57.343 58.200 -0.196 0.000 1.010 512 S CB 0.493 63.628 63.200 -0.108 0.000 1.084 512 S HN 0.693 nan 8.310 nan 0.000 0.541 513 R N 0.474 120.904 120.500 -0.117 0.000 2.643 513 R HA 0.342 4.680 4.340 -0.004 0.000 0.270 513 R C 0.130 176.385 176.300 -0.074 0.000 1.061 513 R CA -0.126 55.904 56.100 -0.117 0.000 1.107 513 R CB -0.108 30.074 30.300 -0.197 0.000 0.999 513 R HN 0.734 nan 8.270 nan 0.000 0.460 514 I N -0.942 119.577 120.570 -0.085 0.000 2.982 514 I HA 0.539 4.707 4.170 -0.004 0.000 0.312 514 I C -0.841 175.227 176.117 -0.082 0.000 1.041 514 I CA -0.821 60.426 61.300 -0.087 0.000 1.053 514 I CB 2.495 40.438 38.000 -0.094 0.000 1.248 514 I HN 0.357 nan 8.210 nan 0.000 0.471 515 T N 2.459 116.939 114.554 -0.124 0.000 2.881 515 T HA 0.493 4.841 4.350 -0.004 0.000 0.291 515 T C -0.468 174.123 174.700 -0.183 0.000 0.990 515 T CA -0.620 61.327 62.100 -0.256 0.000 0.976 515 T CB 1.236 69.781 68.868 -0.537 0.000 0.970 515 T HN 0.556 nan 8.240 nan 0.000 0.438 516 R N 1.764 122.215 120.500 -0.083 0.000 2.540 516 R HA 0.556 4.894 4.340 -0.004 0.000 0.287 516 R C 0.947 177.402 176.300 0.259 0.000 0.980 516 R CA -0.802 55.348 56.100 0.083 0.000 0.966 516 R CB 1.165 31.498 30.300 0.055 0.000 1.106 516 R HN 0.330 nan 8.270 nan 0.000 0.480 517 V N 0.195 120.316 119.914 0.345 0.000 2.453 517 V HA -0.082 4.036 4.120 -0.004 0.000 0.247 517 V C 0.692 176.901 176.094 0.192 0.000 1.048 517 V CA 1.402 63.907 62.300 0.342 0.000 1.049 517 V CB 0.116 32.046 31.823 0.178 0.000 0.672 517 V HN 0.762 nan 8.190 nan 0.000 0.457 518 S N -1.682 114.098 115.700 0.133 0.000 2.535 518 S HA 0.281 4.749 4.470 -0.004 0.000 0.272 518 S C 0.786 175.424 174.600 0.064 0.000 1.149 518 S CA 0.034 58.286 58.200 0.086 0.000 0.888 518 S CB 1.986 65.226 63.200 0.066 0.000 1.110 518 S HN 0.359 nan 8.310 nan 0.000 0.463 519 S N 2.047 117.776 115.700 0.048 0.000 2.481 519 S HA 0.110 4.578 4.470 -0.004 0.000 0.231 519 S C 0.772 175.390 174.600 0.030 0.000 0.996 519 S CA 0.193 58.413 58.200 0.034 0.000 0.942 519 S CB -0.233 62.982 63.200 0.025 0.000 0.768 519 S HN 0.526 nan 8.310 nan 0.000 0.520 520 S N 1.761 117.480 115.700 0.032 0.000 2.632 520 S HA 0.452 4.920 4.470 -0.004 0.000 0.271 520 S C 0.074 174.692 174.600 0.030 0.000 1.260 520 S CA -0.625 57.591 58.200 0.026 0.000 1.010 520 S CB 1.379 64.592 63.200 0.022 0.000 0.965 520 S HN 0.377 nan 8.310 nan 0.000 0.534 521 S N 1.393 117.109 115.700 0.026 0.000 2.544 521 S HA 0.240 4.708 4.470 -0.004 0.000 0.290 521 S C -0.416 174.202 174.600 0.030 0.000 1.276 521 S CA 0.067 58.285 58.200 0.029 0.000 1.075 521 S CB -0.345 62.869 63.200 0.023 0.000 0.849 521 S HN 0.644 nan 8.310 nan 0.000 0.494 522 T N 5.601 120.179 114.554 0.040 0.000 2.921 522 T HA 0.300 4.648 4.350 -0.004 0.000 0.297 522 T C -0.571 174.162 174.700 0.054 0.000 1.013 522 T CA -0.749 61.376 62.100 0.042 0.000 0.990 522 T CB 1.334 70.233 68.868 0.051 0.000 1.023 522 T HN 0.649 nan 8.240 nan 0.000 0.447 523 K N 2.137 122.562 120.400 0.041 0.000 2.298 523 K HA 0.679 4.997 4.320 -0.004 0.000 0.280 523 K C -0.520 176.154 176.600 0.123 0.000 1.032 523 K CA -0.253 56.071 56.287 0.062 0.000 0.958 523 K CB 0.410 32.910 32.500 0.000 0.000 0.978 523 K HN 0.764 nan 8.250 nan 0.000 0.472 524 A N 2.406 125.346 122.820 0.200 0.000 2.557 524 A HA 0.788 5.106 4.320 -0.004 0.000 0.292 524 A C -1.589 176.172 177.584 0.296 0.000 1.139 524 A CA -0.255 51.947 52.037 0.276 0.000 0.665 524 A CB 1.088 20.197 19.000 0.180 0.000 1.285 524 A HN 0.843 nan 8.150 nan 0.000 0.433 525 A N -1.206 121.747 122.820 0.221 0.000 4.106 525 A HA 0.746 5.064 4.320 -0.004 0.000 0.175 525 A C -0.984 176.764 177.584 0.274 0.000 0.668 525 A CA -0.428 51.717 52.037 0.180 0.000 0.819 525 A CB -0.541 18.390 19.000 -0.115 0.000 1.738 525 A HN 1.152 nan 8.150 nan 0.000 0.848 526 Y N 1.430 121.733 120.300 0.005 0.000 2.861 526 Y HA 0.344 4.891 4.550 -0.004 0.000 0.344 526 Y C 1.274 177.247 175.900 0.122 0.000 1.272 526 Y CA 0.992 59.154 58.100 0.103 0.000 1.502 526 Y CB -0.121 38.360 38.460 0.034 0.000 1.333 526 Y HN 0.734 nan 8.280 nan 0.000 0.634 527 T N -1.271 113.507 114.554 0.372 0.000 3.105 527 T HA 0.494 4.841 4.350 -0.004 0.000 0.321 527 T C -0.814 174.090 174.700 0.340 0.000 1.135 527 T CA -0.906 61.356 62.100 0.270 0.000 1.053 527 T CB 1.679 70.661 68.868 0.189 0.000 1.133 527 T HN 0.675 nan 8.240 nan 0.000 0.463 528 T N 2.050 116.774 114.554 0.284 0.000 2.881 528 T HA 0.658 5.006 4.350 -0.004 0.000 0.291 528 T C -0.722 174.109 174.700 0.219 0.000 0.990 528 T CA -0.346 61.948 62.100 0.323 0.000 0.976 528 T CB 1.108 70.192 68.868 0.359 0.000 0.970 528 T HN 0.749 nan 8.240 nan 0.000 0.438 529 S N 2.910 118.745 115.700 0.226 0.000 2.593 529 S HA 0.841 5.309 4.470 -0.004 0.000 0.297 529 S C -0.707 173.978 174.600 0.141 0.000 1.112 529 S CA -0.648 57.686 58.200 0.223 0.000 1.043 529 S CB 1.803 65.233 63.200 0.384 0.000 1.054 529 S HN 0.829 nan 8.310 nan 0.000 0.516 530 T N 1.457 115.971 114.554 -0.067 0.000 3.237 530 T HA 0.374 4.721 4.350 -0.004 0.000 0.319 530 T C -0.849 173.598 174.700 -0.420 0.000 1.037 530 T CA -0.533 61.282 62.100 -0.476 0.000 1.048 530 T CB 0.376 69.236 68.868 -0.013 0.000 1.081 530 T HN 0.678 nan 8.240 nan 0.000 0.455 531 c N 3.549 121.620 118.600 -0.881 0.000 2.397 531 c HA 1.015 5.583 4.570 -0.004 0.000 0.343 531 c C -0.413 173.694 174.090 0.029 0.000 1.188 531 c CA -0.891 55.265 56.329 -0.289 0.000 1.992 531 c CB -0.280 42.155 42.510 -0.124 0.000 2.358 531 c HN 0.942 nan 8.230 nan 0.000 0.518 532 F N -0.855 119.097 119.950 0.004 0.000 2.779 532 F HA 0.740 5.265 4.527 -0.003 0.000 0.316 532 F C -1.095 174.776 175.800 0.118 0.000 1.164 532 F CA -1.242 56.798 58.000 0.067 0.000 0.924 532 F CB 1.275 40.289 39.000 0.024 0.000 1.348 532 F HN 0.517 nan 8.300 nan 0.000 0.467 533 K N 1.158 121.710 120.400 0.252 0.000 2.378 533 K HA 0.714 5.032 4.320 -0.004 0.000 0.252 533 K C -1.986 174.790 176.600 0.292 0.000 0.931 533 K CA -0.861 55.523 56.287 0.162 0.000 0.794 533 K CB 2.440 34.979 32.500 0.065 0.000 1.181 533 K HN 0.697 nan 8.250 nan 0.000 0.425 534 V N 5.663 125.702 119.914 0.207 0.000 2.339 534 V HA 0.020 4.138 4.120 -0.004 0.000 0.261 534 V C 1.487 177.546 176.094 -0.059 0.000 1.058 534 V CA -0.399 61.880 62.300 -0.035 0.000 0.897 534 V CB 0.597 32.363 31.823 -0.095 0.000 1.052 534 V HN 0.771 nan 8.190 nan 0.000 0.480 535 V N 3.639 123.515 119.914 -0.064 0.000 2.490 535 V HA -0.183 3.935 4.120 -0.004 0.000 0.250 535 V C 2.292 178.349 176.094 -0.061 0.000 1.061 535 V CA 2.173 64.449 62.300 -0.040 0.000 1.064 535 V CB -0.418 31.397 31.823 -0.014 0.000 0.670 535 V HN 0.763 nan 8.190 nan 0.000 0.461 536 K N 2.046 122.382 120.400 -0.107 0.000 2.097 536 K HA -0.112 4.206 4.320 -0.004 0.000 0.206 536 K C 1.997 178.558 176.600 -0.065 0.000 1.049 536 K CA 2.342 58.575 56.287 -0.090 0.000 0.933 536 K CB -0.845 31.580 32.500 -0.126 0.000 0.717 536 K HN 0.773 nan 8.250 nan 0.000 0.442 537 T N -2.995 111.521 114.554 -0.063 0.000 3.069 537 T HA 0.115 4.463 4.350 -0.004 0.000 0.252 537 T C 0.350 175.030 174.700 -0.033 0.000 1.053 537 T CA 0.308 62.389 62.100 -0.032 0.000 0.964 537 T CB -0.371 68.496 68.868 -0.000 0.000 1.005 537 T HN 0.358 nan 8.240 nan 0.000 0.532 538 N N 1.022 119.698 118.700 -0.039 0.000 2.735 538 N HA -0.166 4.571 4.740 -0.004 0.000 0.248 538 N C -1.034 174.431 175.510 -0.076 0.000 1.083 538 N CA 0.717 53.741 53.050 -0.044 0.000 0.703 538 N CB -1.438 37.028 38.487 -0.035 0.000 1.005 538 N HN 0.670 nan 8.380 nan 0.000 0.550 539 K N -0.029 120.315 120.400 -0.093 0.000 2.292 539 K HA 0.427 4.745 4.320 -0.004 0.000 0.257 539 K C -0.609 175.796 176.600 -0.326 0.000 0.940 539 K CA -0.645 55.494 56.287 -0.247 0.000 0.811 539 K CB 1.506 33.823 32.500 -0.304 0.000 1.120 539 K HN 0.019 nan 8.250 nan 0.000 0.428 540 T N 2.618 116.906 114.554 -0.443 0.000 2.799 540 T HA 0.389 4.737 4.350 -0.004 0.000 0.286 540 T C -1.028 173.256 174.700 -0.693 0.000 0.973 540 T CA -0.285 61.566 62.100 -0.414 0.000 1.035 540 T CB 0.178 68.884 68.868 -0.270 0.000 0.932 540 T HN 0.269 nan 8.240 nan 0.000 0.469 541 Y N 0.326 120.251 120.300 -0.626 0.000 2.562 541 Y HA 0.575 5.123 4.550 -0.004 0.000 0.343 541 Y C 0.028 175.433 175.900 -0.824 0.000 1.025 541 Y CA -1.028 56.634 58.100 -0.730 0.000 1.082 541 Y CB 1.597 39.549 38.460 -0.846 0.000 1.264 541 Y HN 0.540 nan 8.280 nan 0.000 0.478 542 c N 2.957 121.275 118.600 -0.470 0.000 2.364 542 c HA 0.524 5.092 4.570 -0.004 0.000 0.324 542 c C -0.666 173.279 174.090 -0.243 0.000 1.234 542 c CA -0.940 55.081 56.329 -0.513 0.000 1.417 542 c CB 0.520 42.308 42.510 -1.203 0.000 2.101 542 c HN 0.690 nan 8.230 nan 0.000 0.466 543 L N 3.473 124.684 121.223 -0.020 0.000 2.276 543 L HA 0.604 4.942 4.340 -0.004 0.000 0.286 543 L C 0.206 177.089 176.870 0.022 0.000 1.061 543 L CA 0.882 55.733 54.840 0.019 0.000 0.807 543 L CB 1.192 43.237 42.059 -0.023 0.000 1.177 543 L HN 0.655 nan 8.230 nan 0.000 0.429 544 S N 6.194 121.937 115.700 0.071 0.000 2.622 544 S HA 0.521 4.989 4.470 -0.004 0.000 0.283 544 S C -0.319 174.299 174.600 0.030 0.000 1.197 544 S CA -0.621 57.676 58.200 0.162 0.000 1.146 544 S CB -0.082 63.338 63.200 0.368 0.000 1.007 544 S HN 0.573 nan 8.310 nan 0.000 0.478 545 I N 4.228 124.790 120.570 -0.013 0.000 2.436 545 I HA 0.366 4.534 4.170 -0.004 0.000 0.289 545 I C 0.487 176.623 176.117 0.032 0.000 1.083 545 I CA -0.040 61.228 61.300 -0.054 0.000 1.372 545 I CB 0.615 38.594 38.000 -0.034 0.000 1.408 545 I HN 0.603 nan 8.210 nan 0.000 0.516 546 A N 6.204 129.019 122.820 -0.009 0.000 2.414 546 A HA 0.518 4.836 4.320 -0.004 0.000 0.306 546 A C -0.580 177.012 177.584 0.014 0.000 1.054 546 A CA -0.716 51.343 52.037 0.037 0.000 0.724 546 A CB 1.037 20.061 19.000 0.040 0.000 1.267 546 A HN 0.690 nan 8.150 nan 0.000 0.418 547 E N 2.139 122.358 120.200 0.032 0.000 2.052 547 E HA 0.327 4.674 4.350 -0.004 0.000 0.283 547 E C -0.648 176.055 176.600 0.171 0.000 1.071 547 E CA -0.156 56.240 56.400 -0.006 0.000 0.851 547 E CB 0.599 30.129 29.700 -0.284 0.000 1.066 547 E HN 0.415 nan 8.360 nan 0.000 0.396 548 I N 1.983 122.678 120.570 0.209 0.000 2.562 548 I HA 0.128 4.296 4.170 -0.004 0.000 0.301 548 I C 0.963 177.208 176.117 0.214 0.000 1.003 548 I CA -0.913 60.503 61.300 0.193 0.000 1.127 548 I CB 1.500 39.539 38.000 0.065 0.000 1.304 548 I HN 0.390 nan 8.210 nan 0.000 0.446 549 S N 4.482 120.220 115.700 0.063 0.000 2.576 549 S HA 0.264 4.732 4.470 -0.004 0.000 0.272 549 S C -0.115 174.433 174.600 -0.087 0.000 1.352 549 S CA -0.281 57.824 58.200 -0.158 0.000 1.021 549 S CB 1.277 64.374 63.200 -0.172 0.000 0.887 549 S HN 0.714 nan 8.310 nan 0.000 0.542 550 N N -0.636 117.987 118.700 -0.129 0.000 2.761 550 N HA 0.675 5.413 4.740 -0.004 0.000 0.283 550 N C -1.422 174.050 175.510 -0.063 0.000 1.377 550 N CA -0.314 52.704 53.050 -0.053 0.000 0.791 550 N CB 2.223 40.704 38.487 -0.011 0.000 1.540 550 N HN 0.991 nan 8.380 nan 0.000 0.539 551 T N -1.326 113.212 114.554 -0.026 0.000 2.909 551 T HA 0.545 4.893 4.350 -0.004 0.000 0.299 551 T C 0.909 175.562 174.700 -0.080 0.000 1.073 551 T CA -0.405 61.661 62.100 -0.057 0.000 0.999 551 T CB 1.347 70.186 68.868 -0.047 0.000 1.098 551 T HN 0.522 nan 8.240 nan 0.000 0.477 552 L N -0.995 120.115 121.223 -0.190 0.000 3.159 552 L HA -0.221 4.117 4.340 -0.004 0.000 0.370 552 L C -0.007 176.520 176.870 -0.571 0.000 1.458 552 L CA 1.684 56.255 54.840 -0.449 0.000 3.093 552 L CB -1.307 40.358 42.059 -0.658 0.000 1.152 552 L HN 0.772 nan 8.230 nan 0.000 0.779 553 F N 1.428 121.355 119.950 -0.038 0.000 2.318 553 F HA 0.573 5.098 4.527 -0.003 0.000 0.356 553 F C 1.027 176.803 175.800 -0.042 0.000 1.109 553 F CA 0.175 58.154 58.000 -0.035 0.000 1.234 553 F CB 0.875 39.856 39.000 -0.032 0.000 1.545 553 F HN 0.308 nan 8.300 nan 0.000 0.534 554 G N 1.222 110.062 108.800 0.067 0.000 2.781 554 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.683 554 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.683 554 G C 0.487 175.363 174.900 -0.040 0.000 1.390 554 G CA -0.188 44.929 45.100 0.028 0.000 0.850 554 G HN 0.550 nan 8.290 nan 0.000 0.557 555 E N -0.994 119.162 120.200 -0.073 0.000 2.107 555 E HA 0.123 4.471 4.350 -0.004 0.000 0.191 555 E C 0.279 176.605 176.600 -0.457 0.000 0.982 555 E CA 0.701 56.946 56.400 -0.259 0.000 0.809 555 E CB 0.076 29.628 29.700 -0.247 0.000 0.756 555 E HN 0.359 nan 8.360 nan 0.000 0.459 556 F N -0.241 119.680 119.950 -0.050 0.000 2.576 556 F HA 0.412 4.937 4.527 -0.003 0.000 0.313 556 F C -0.654 175.096 175.800 -0.082 0.000 1.078 556 F CA -1.044 56.917 58.000 -0.066 0.000 0.921 556 F CB 1.812 40.756 39.000 -0.093 0.000 1.232 556 F HN -0.215 nan 8.300 nan 0.000 0.459 557 R N 2.259 122.848 120.500 0.149 0.000 2.451 557 R HA 0.668 5.006 4.340 -0.004 0.000 0.307 557 R C -1.652 174.644 176.300 -0.007 0.000 0.965 557 R CA -0.562 55.550 56.100 0.020 0.000 0.865 557 R CB 1.143 31.442 30.300 -0.002 0.000 1.174 557 R HN 0.572 nan 8.270 nan 0.000 0.455 558 I N 4.041 124.560 120.570 -0.085 0.000 2.322 558 I HA 0.145 4.313 4.170 -0.004 0.000 0.292 558 I C 0.133 176.153 176.117 -0.162 0.000 1.060 558 I CA -0.867 60.371 61.300 -0.102 0.000 1.309 558 I CB 1.314 39.255 38.000 -0.097 0.000 1.415 558 I HN 0.481 nan 8.210 nan 0.000 0.492 559 V N 8.325 128.144 119.914 -0.159 0.000 2.459 559 V HA 0.585 4.703 4.120 -0.004 0.000 0.295 559 V C -2.442 173.496 176.094 -0.259 0.000 1.029 559 V CA -2.112 60.053 62.300 -0.224 0.000 0.874 559 V CB 2.009 33.725 31.823 -0.178 0.000 0.985 559 V HN 0.515 nan 8.190 nan 0.000 0.438 560 P HA 0.298 nan 4.420 nan 0.000 0.266 560 P C -0.301 176.966 177.300 -0.055 0.000 1.586 560 P CA -0.163 62.757 63.100 -0.299 0.000 1.088 560 P CB 0.397 31.746 31.700 -0.585 0.000 1.584 561 L N 3.659 124.804 121.223 -0.131 0.000 2.439 561 L HA 0.319 4.657 4.340 -0.004 0.000 0.269 561 L C 0.667 177.527 176.870 -0.016 0.000 1.179 561 L CA -0.467 54.259 54.840 -0.189 0.000 0.828 561 L CB 0.341 42.127 42.059 -0.455 0.000 1.106 561 L HN 0.246 nan 8.230 nan 0.000 0.467 562 L N 3.669 124.916 121.223 0.040 0.000 2.436 562 L HA 0.690 5.028 4.340 -0.004 0.000 0.268 562 L C -0.743 176.222 176.870 0.158 0.000 0.974 562 L CA -0.417 54.418 54.840 -0.009 0.000 0.826 562 L CB 2.047 43.870 42.059 -0.394 0.000 1.291 562 L HN 0.332 nan 8.230 nan 0.000 0.406 563 V N 0.948 120.897 119.914 0.058 0.000 2.876 563 V HA 0.670 4.788 4.120 -0.004 0.000 0.312 563 V C -0.687 175.341 176.094 -0.109 0.000 1.085 563 V CA -0.756 61.538 62.300 -0.010 0.000 0.945 563 V CB 1.798 33.566 31.823 -0.091 0.000 1.017 563 V HN 0.873 nan 8.190 nan 0.000 0.428 564 E N 2.701 122.795 120.200 -0.176 0.000 2.216 564 E HA 0.425 4.773 4.350 -0.004 0.000 0.279 564 E C -1.009 175.347 176.600 -0.408 0.000 0.997 564 E CA -0.921 55.222 56.400 -0.428 0.000 0.817 564 E CB 1.475 30.918 29.700 -0.428 0.000 1.096 564 E HN 0.675 nan 8.360 nan 0.000 0.393 565 I N 6.098 126.409 120.570 -0.431 0.000 2.379 565 I HA 0.142 4.310 4.170 -0.004 0.000 0.290 565 I C 0.181 176.129 176.117 -0.280 0.000 1.063 565 I CA 0.063 61.175 61.300 -0.314 0.000 1.351 565 I CB -0.101 37.756 38.000 -0.238 0.000 1.410 565 I HN 0.492 nan 8.210 nan 0.000 0.505 566 L N 6.401 127.379 121.223 -0.408 0.000 2.332 566 L HA 0.593 4.931 4.340 -0.004 0.000 0.269 566 L C 0.109 176.816 176.870 -0.271 0.000 1.016 566 L CA -0.896 53.678 54.840 -0.442 0.000 0.809 566 L CB 1.813 43.392 42.059 -0.801 0.000 1.280 566 L HN 0.460 nan 8.230 nan 0.000 0.447 567 K N 0.632 120.946 120.400 -0.144 0.000 2.427 567 K HA 0.306 4.624 4.320 -0.004 0.000 0.252 567 K C 0.248 176.841 176.600 -0.012 0.000 0.931 567 K CA -0.710 55.460 56.287 -0.194 0.000 0.793 567 K CB 1.666 33.885 32.500 -0.469 0.000 1.211 567 K HN 0.503 nan 8.250 nan 0.000 0.426 568 N N 1.494 120.199 118.700 0.008 0.000 2.073 568 N HA -0.192 4.545 4.740 -0.004 0.000 0.199 568 N C -0.201 175.285 175.510 -0.040 0.000 1.023 568 N CA 1.662 54.702 53.050 -0.016 0.000 0.880 568 N CB 0.007 38.430 38.487 -0.106 0.000 1.052 568 N HN 0.618 nan 8.380 nan 0.000 0.449 569 D N -1.841 118.509 120.400 -0.083 0.000 2.687 569 D HA 0.665 5.303 4.640 -0.004 0.000 0.264 569 D C 0.314 176.575 176.300 -0.065 0.000 1.091 569 D CA -0.409 53.553 54.000 -0.064 0.000 1.123 569 D CB 2.076 42.840 40.800 -0.061 0.000 1.407 569 D HN 0.186 nan 8.370 nan 0.000 0.591 570 G N 0.000 108.774 108.800 -0.044 0.000 5.446 570 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 570 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 570 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 570 G HN 0.000 nan 8.290 nan 0.000 0.925