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 2gpv_1_B DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLE 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.538 177.300 0.396 0.000 1.155 233 P CA 0.000 63.225 63.100 0.209 0.000 0.800 233 P CB 0.000 31.772 31.700 0.120 0.000 0.726 234 Y N 0.210 120.547 120.300 0.061 0.000 2.598 234 Y HA 0.478 5.028 4.550 0.000 0.000 0.340 234 Y C 0.728 176.681 175.900 0.089 0.000 1.038 234 Y CA -1.182 56.977 58.100 0.097 0.000 1.100 234 Y CB 1.530 40.059 38.460 0.114 0.000 1.281 234 Y HN 0.301 nan 8.280 nan 0.000 0.488 235 N N 1.682 120.477 118.700 0.159 0.000 2.518 235 N HA 0.016 4.757 4.740 0.000 0.000 0.266 235 N C 0.474 176.068 175.510 0.140 0.000 1.196 235 N CA 0.286 53.403 53.050 0.111 0.000 0.947 235 N CB 0.918 39.448 38.487 0.071 0.000 1.098 235 N HN 0.706 nan 8.380 nan 0.000 0.450 236 K N 2.900 123.360 120.400 0.101 0.000 2.025 236 K HA -0.029 4.292 4.320 0.000 0.000 0.207 236 K C 1.870 178.535 176.600 0.108 0.000 1.049 236 K CA 1.129 57.475 56.287 0.100 0.000 0.933 236 K CB 0.035 32.572 32.500 0.062 0.000 0.714 236 K HN 0.564 nan 8.250 nan 0.000 0.438 237 I N 0.689 121.303 120.570 0.074 0.000 2.142 237 I HA -0.305 3.865 4.170 0.000 0.000 0.240 237 I C 2.207 178.390 176.117 0.110 0.000 1.078 237 I CA 1.104 62.447 61.300 0.072 0.000 1.343 237 I CB -0.292 37.724 38.000 0.028 0.000 1.046 237 I HN -0.063 nan 8.210 nan 0.000 0.405 238 V N 0.125 120.087 119.914 0.080 0.000 2.252 238 V HA -0.342 3.778 4.120 0.000 0.000 0.249 238 V C 2.544 178.704 176.094 0.110 0.000 1.056 238 V CA 2.334 64.667 62.300 0.055 0.000 1.022 238 V CB -0.799 31.031 31.823 0.011 0.000 0.641 238 V HN 0.390 nan 8.190 nan 0.000 0.445 239 S N -1.140 114.664 115.700 0.174 0.000 2.359 239 S HA -0.329 4.142 4.470 0.000 0.000 0.223 239 S C 1.952 176.620 174.600 0.113 0.000 1.039 239 S CA 2.196 60.491 58.200 0.157 0.000 1.042 239 S CB -0.548 62.749 63.200 0.162 0.000 0.915 239 S HN 0.825 nan 8.310 nan 0.000 0.439 240 H N 1.205 120.304 119.070 0.047 0.000 2.353 240 H HA -0.039 4.517 4.556 0.000 0.000 0.298 240 H C 1.858 177.198 175.328 0.019 0.000 1.103 240 H CA 1.755 57.822 56.048 0.031 0.000 1.293 240 H CB -0.308 29.472 29.762 0.030 0.000 1.372 240 H HN 0.274 nan 8.280 nan 0.000 0.501 241 L N -0.461 120.812 121.223 0.084 0.000 2.093 241 L HA -0.143 4.197 4.340 0.000 0.000 0.208 241 L C 2.483 179.358 176.870 0.008 0.000 1.085 241 L CA 0.835 55.708 54.840 0.054 0.000 0.755 241 L CB -0.406 41.701 42.059 0.080 0.000 0.904 241 L HN 0.324 nan 8.230 nan 0.000 0.435 242 L N -0.222 120.999 121.223 -0.003 0.000 2.042 242 L HA -0.206 4.134 4.340 0.000 0.000 0.210 242 L C 2.691 179.534 176.870 -0.045 0.000 1.076 242 L CA 1.443 56.274 54.840 -0.015 0.000 0.749 242 L CB -0.675 41.391 42.059 0.011 0.000 0.893 242 L HN 0.274 nan 8.230 nan 0.000 0.432 243 V N -2.237 117.625 119.914 -0.086 0.000 2.453 243 V HA -0.071 4.049 4.120 0.000 0.000 0.247 243 V C 2.512 178.486 176.094 -0.200 0.000 1.048 243 V CA 1.407 63.630 62.300 -0.129 0.000 1.049 243 V CB -0.735 31.007 31.823 -0.136 0.000 0.672 243 V HN 0.279 nan 8.190 nan 0.000 0.457 244 A N 0.561 123.219 122.820 -0.271 0.000 2.024 244 A HA -0.152 4.168 4.320 0.000 0.000 0.220 244 A C 1.463 179.036 177.584 -0.018 0.000 1.164 244 A CA 1.338 53.205 52.037 -0.283 0.000 0.643 244 A CB -0.751 18.121 19.000 -0.213 0.000 0.806 244 A HN 0.759 nan 8.150 nan 0.000 0.451 245 E N 1.412 121.613 120.200 0.002 0.000 2.614 245 E HA 0.182 4.532 4.350 0.000 0.000 0.245 245 E C -2.229 174.350 176.600 -0.035 0.000 1.039 245 E CA -1.572 54.816 56.400 -0.020 0.000 0.948 245 E CB -0.052 29.627 29.700 -0.035 0.000 0.937 245 E HN 0.288 nan 8.360 nan 0.000 0.498 246 P HA -0.037 nan 4.420 nan 0.000 0.269 246 P C -0.487 176.796 177.300 -0.028 0.000 1.211 246 P CA 0.156 63.239 63.100 -0.028 0.000 0.781 246 P CB 0.463 32.139 31.700 -0.040 0.000 0.877 247 E N 1.030 121.224 120.200 -0.010 0.000 2.374 247 E HA 0.083 4.433 4.350 0.000 0.000 0.260 247 E C 0.069 176.655 176.600 -0.025 0.000 1.101 247 E CA -0.387 56.012 56.400 -0.002 0.000 0.907 247 E CB 0.533 30.249 29.700 0.026 0.000 1.014 247 E HN 0.338 nan 8.360 nan 0.000 0.427 248 K N 1.044 121.416 120.400 -0.047 0.000 2.559 248 K HA 0.048 4.368 4.320 0.000 0.000 0.279 248 K C 0.023 176.526 176.600 -0.163 0.000 0.967 248 K CA 0.674 56.868 56.287 -0.155 0.000 1.000 248 K CB 0.250 32.596 32.500 -0.257 0.000 0.890 248 K HN 0.345 nan 8.250 nan 0.000 0.501 249 I N 2.906 123.332 120.570 -0.239 0.000 2.466 249 I HA 0.199 4.370 4.170 0.000 0.000 0.289 249 I C -0.889 175.094 176.117 -0.223 0.000 1.026 249 I CA -0.945 60.280 61.300 -0.125 0.000 1.078 249 I CB 1.153 39.133 38.000 -0.034 0.000 1.249 249 I HN 0.430 nan 8.210 nan 0.000 0.429 250 Y N 3.385 123.693 120.300 0.014 0.000 2.352 250 Y HA 0.407 4.957 4.550 0.000 0.000 0.326 250 Y C 1.171 177.069 175.900 -0.003 0.000 1.166 250 Y CA -0.342 57.768 58.100 0.017 0.000 1.182 250 Y CB 1.638 40.108 38.460 0.016 0.000 1.216 250 Y HN 0.657 nan 8.280 nan 0.000 0.474 251 A N 2.248 125.145 122.820 0.128 0.000 1.929 251 A HA -0.047 4.273 4.320 0.000 0.000 0.216 251 A C 1.037 178.597 177.584 -0.041 0.000 1.176 251 A CA 0.717 52.739 52.037 -0.024 0.000 0.628 251 A CB -0.671 18.231 19.000 -0.162 0.000 0.816 251 A HN 0.948 nan 8.150 nan 0.000 0.444 252 M N -0.556 119.065 119.600 0.035 0.000 2.350 252 M HA -0.102 4.378 4.480 0.000 0.000 0.190 252 M C -2.324 173.952 176.300 -0.041 0.000 0.710 252 M CA 0.075 55.381 55.300 0.010 0.000 0.495 252 M CB -1.600 31.008 32.600 0.013 0.000 1.136 252 M HN 0.272 nan 8.290 nan 0.000 0.901 253 P HA -0.008 nan 4.420 nan 0.000 0.264 253 P C -0.230 177.064 177.300 -0.011 0.000 1.193 253 P CA 0.295 63.353 63.100 -0.071 0.000 0.763 253 P CB 0.451 32.151 31.700 -0.000 0.000 0.810 254 D N 4.493 124.885 120.400 -0.012 0.000 2.382 254 D HA 0.015 4.655 4.640 0.000 0.000 0.259 254 D C -1.394 174.922 176.300 0.026 0.000 1.224 254 D CA -1.351 52.654 54.000 0.009 0.000 0.894 254 D CB 0.907 41.714 40.800 0.012 0.000 1.127 254 D HN 0.174 nan 8.370 nan 0.000 0.487 255 P HA -0.066 nan 4.420 nan 0.000 0.225 255 P C 1.341 178.660 177.300 0.031 0.000 1.156 255 P CA 0.875 63.995 63.100 0.033 0.000 0.787 255 P CB 0.085 31.801 31.700 0.027 0.000 0.802 256 T N -3.104 111.466 114.554 0.027 0.000 2.857 256 T HA -0.004 4.346 4.350 0.000 0.000 0.266 256 T C 0.959 175.679 174.700 0.033 0.000 1.048 256 T CA 0.336 62.452 62.100 0.025 0.000 1.139 256 T CB -1.240 67.640 68.868 0.020 0.000 0.874 256 T HN -0.181 nan 8.240 nan 0.000 0.455 257 V N 5.171 125.110 119.914 0.043 0.000 2.655 257 V HA 0.240 4.360 4.120 0.000 0.000 0.300 257 V C -1.775 174.359 176.094 0.067 0.000 1.044 257 V CA -1.604 60.733 62.300 0.062 0.000 1.095 257 V CB 0.420 32.291 31.823 0.080 0.000 0.952 257 V HN 0.452 nan 8.190 nan 0.000 0.485 258 P HA 0.209 nan 4.420 nan 0.000 0.278 258 P C -0.788 176.565 177.300 0.089 0.000 1.238 258 P CA -0.567 62.574 63.100 0.069 0.000 0.794 258 P CB 0.747 32.481 31.700 0.056 0.000 0.955 259 D N 1.602 122.044 120.400 0.070 0.000 2.383 259 D HA 0.254 4.894 4.640 0.000 0.000 0.252 259 D C 0.404 176.742 176.300 0.063 0.000 1.166 259 D CA 0.575 54.616 54.000 0.068 0.000 0.879 259 D CB 0.631 41.464 40.800 0.055 0.000 1.164 259 D HN 0.455 nan 8.370 nan 0.000 0.462 260 S N 0.619 116.353 115.700 0.057 0.000 2.661 260 S HA 0.137 4.607 4.470 0.000 0.000 0.268 260 S C 0.381 174.980 174.600 -0.002 0.000 1.162 260 S CA -0.864 57.360 58.200 0.040 0.000 0.817 260 S CB 1.360 64.617 63.200 0.095 0.000 1.141 260 S HN 0.297 nan 8.310 nan 0.000 0.477 261 D N 1.298 121.687 120.400 -0.019 0.000 2.106 261 D HA -0.146 4.494 4.640 0.000 0.000 0.191 261 D C 1.747 177.991 176.300 -0.093 0.000 0.997 261 D CA 1.317 55.296 54.000 -0.036 0.000 0.834 261 D CB -0.505 40.280 40.800 -0.025 0.000 0.956 261 D HN 0.391 nan 8.370 nan 0.000 0.448 262 I N 0.710 121.144 120.570 -0.226 0.000 2.439 262 I HA -0.104 4.067 4.170 0.000 0.000 0.251 262 I C 2.310 178.243 176.117 -0.306 0.000 1.139 262 I CA 0.567 61.643 61.300 -0.374 0.000 1.438 262 I CB -1.092 36.407 38.000 -0.836 0.000 1.085 262 I HN 0.088 nan 8.210 nan 0.000 0.427 263 K N 1.773 122.032 120.400 -0.235 0.000 1.987 263 K HA -0.216 4.104 4.320 0.000 0.000 0.216 263 K C 2.270 178.844 176.600 -0.043 0.000 1.051 263 K CA 2.157 58.398 56.287 -0.077 0.000 0.942 263 K CB -0.261 32.249 32.500 0.018 0.000 0.722 263 K HN 0.162 nan 8.250 nan 0.000 0.444 264 A N 1.261 124.091 122.820 0.017 0.000 1.882 264 A HA -0.265 4.055 4.320 0.000 0.000 0.220 264 A C 2.267 179.845 177.584 -0.009 0.000 1.253 264 A CA 2.434 54.518 52.037 0.079 0.000 0.664 264 A CB -1.211 17.834 19.000 0.076 0.000 0.838 264 A HN 0.427 nan 8.150 nan 0.000 0.460 265 L N -1.314 119.894 121.223 -0.025 0.000 2.046 265 L HA -0.170 4.170 4.340 0.000 0.000 0.208 265 L C 2.843 179.700 176.870 -0.022 0.000 1.077 265 L CA 1.779 56.613 54.840 -0.010 0.000 0.747 265 L CB -1.144 40.918 42.059 0.005 0.000 0.896 265 L HN 0.419 nan 8.230 nan 0.000 0.432 266 T N -0.723 113.799 114.554 -0.054 0.000 2.635 266 T HA -0.224 4.126 4.350 0.000 0.000 0.267 266 T C 1.881 176.537 174.700 -0.074 0.000 1.040 266 T CA 2.199 64.271 62.100 -0.047 0.000 1.156 266 T CB -0.433 68.405 68.868 -0.051 0.000 0.863 266 T HN 0.408 nan 8.240 nan 0.000 0.430 267 T N 2.334 116.806 114.554 -0.136 0.000 2.788 267 T HA 0.019 4.369 4.350 0.000 0.000 0.268 267 T C 1.997 176.550 174.700 -0.245 0.000 1.044 267 T CA 0.945 62.894 62.100 -0.252 0.000 1.139 267 T CB -0.435 68.129 68.868 -0.507 0.000 0.867 267 T HN 0.269 nan 8.240 nan 0.000 0.454 268 L N 0.223 121.329 121.223 -0.196 0.000 2.156 268 L HA -0.014 4.326 4.340 0.000 0.000 0.208 268 L C 2.827 179.646 176.870 -0.085 0.000 1.095 268 L CA 0.593 55.330 54.840 -0.172 0.000 0.770 268 L CB -0.643 41.293 42.059 -0.205 0.000 0.914 268 L HN 0.352 nan 8.230 nan 0.000 0.439 269 C N -0.244 119.039 119.300 -0.029 0.000 2.429 269 C HA -0.166 4.294 4.460 0.000 0.000 0.277 269 C C 2.560 177.543 174.990 -0.011 0.000 1.262 269 C CA 0.919 59.945 59.018 0.013 0.000 1.733 269 C CB -0.627 27.175 27.740 0.104 0.000 2.010 269 C HN 0.579 nan 8.230 nan 0.000 0.483 270 D N 0.640 121.023 120.400 -0.028 0.000 2.084 270 D HA -0.128 4.512 4.640 0.000 0.000 0.194 270 D C 1.984 178.267 176.300 -0.028 0.000 0.990 270 D CA 1.048 55.031 54.000 -0.028 0.000 0.826 270 D CB -0.438 40.338 40.800 -0.040 0.000 0.971 270 D HN 0.227 nan 8.370 nan 0.000 0.453 271 L N 1.031 122.224 121.223 -0.050 0.000 1.978 271 L HA -0.163 4.177 4.340 0.000 0.000 0.218 271 L C 2.305 179.172 176.870 -0.005 0.000 1.075 271 L CA 2.705 57.526 54.840 -0.032 0.000 0.767 271 L CB -1.463 40.563 42.059 -0.056 0.000 0.890 271 L HN 0.104 nan 8.230 nan 0.000 0.434 272 A N -0.816 122.001 122.820 -0.005 0.000 1.873 272 A HA -0.284 4.036 4.320 0.000 0.000 0.218 272 A C 2.030 179.634 177.584 0.032 0.000 1.193 272 A CA 2.115 54.170 52.037 0.029 0.000 0.629 272 A CB -1.123 17.892 19.000 0.025 0.000 0.826 272 A HN 0.602 nan 8.150 nan 0.000 0.447 273 D N -0.729 119.674 120.400 0.005 0.000 2.158 273 D HA -0.147 4.493 4.640 0.000 0.000 0.197 273 D C 2.189 178.493 176.300 0.006 0.000 0.995 273 D CA 1.281 55.278 54.000 -0.005 0.000 0.846 273 D CB -0.310 40.481 40.800 -0.014 0.000 0.941 273 D HN 0.490 nan 8.370 nan 0.000 0.456 274 R N 0.365 120.871 120.500 0.011 0.000 2.090 274 R HA -0.005 4.335 4.340 0.000 0.000 0.228 274 R C 2.168 178.484 176.300 0.026 0.000 1.110 274 R CA 0.710 56.820 56.100 0.018 0.000 0.973 274 R CB -0.024 30.286 30.300 0.018 0.000 0.869 274 R HN 0.332 nan 8.270 nan 0.000 0.440 275 E N 0.904 121.121 120.200 0.028 0.000 2.072 275 E HA -0.147 4.203 4.350 0.000 0.000 0.190 275 E C 2.106 178.735 176.600 0.048 0.000 0.982 275 E CA 0.609 57.026 56.400 0.029 0.000 0.803 275 E CB -0.079 29.637 29.700 0.026 0.000 0.755 275 E HN 0.233 nan 8.360 nan 0.000 0.453 276 L N 0.799 122.062 121.223 0.066 0.000 1.991 276 L HA -0.302 4.038 4.340 0.000 0.000 0.221 276 L C 2.517 179.425 176.870 0.064 0.000 1.079 276 L CA 1.335 56.222 54.840 0.079 0.000 0.778 276 L CB -0.451 41.630 42.059 0.038 0.000 0.893 276 L HN 0.072 nan 8.230 nan 0.000 0.437 277 V N -0.362 119.578 119.914 0.044 0.000 2.252 277 V HA -0.305 3.815 4.120 0.000 0.000 0.249 277 V C 2.399 178.536 176.094 0.071 0.000 1.056 277 V CA 2.060 64.389 62.300 0.048 0.000 1.022 277 V CB -0.570 31.273 31.823 0.035 0.000 0.641 277 V HN 0.550 nan 8.190 nan 0.000 0.445 278 V N -1.853 118.101 119.914 0.068 0.000 2.667 278 V HA -0.122 3.998 4.120 0.000 0.000 0.252 278 V C 2.113 178.286 176.094 0.132 0.000 1.065 278 V CA 1.668 64.020 62.300 0.086 0.000 1.083 278 V CB -0.785 31.070 31.823 0.054 0.000 0.692 278 V HN 0.459 nan 8.190 nan 0.000 0.468 279 I N 0.194 120.829 120.570 0.109 0.000 2.286 279 I HA -0.190 3.980 4.170 0.000 0.000 0.248 279 I C 2.463 178.746 176.117 0.276 0.000 1.115 279 I CA 2.034 63.438 61.300 0.174 0.000 1.392 279 I CB -0.250 37.815 38.000 0.108 0.000 1.065 279 I HN 0.273 nan 8.210 nan 0.000 0.418 280 I N 0.388 121.059 120.570 0.168 0.000 2.286 280 I HA -0.162 4.008 4.170 0.000 0.000 0.245 280 I C 2.653 178.840 176.117 0.116 0.000 1.104 280 I CA 1.513 62.889 61.300 0.127 0.000 1.397 280 I CB -0.801 37.257 38.000 0.097 0.000 1.072 280 I HN 0.207 nan 8.210 nan 0.000 0.417 281 G N 0.035 108.919 108.800 0.140 0.000 2.432 281 G HA2 -0.303 3.658 3.960 0.000 0.000 0.219 281 G HA3 -0.303 3.658 3.960 0.000 0.000 0.219 281 G C 1.437 176.460 174.900 0.205 0.000 1.135 281 G CA 0.489 45.679 45.100 0.149 0.000 0.767 281 G HN 0.560 nan 8.290 nan 0.000 0.550 282 W N 1.810 123.125 121.300 0.025 0.000 2.381 282 W HA 0.133 4.794 4.660 0.000 0.000 0.301 282 W C 2.535 179.035 176.519 -0.031 0.000 1.205 282 W CA 1.864 59.214 57.345 0.007 0.000 1.285 282 W CB -0.198 29.226 29.460 -0.059 0.000 1.133 282 W HN 0.209 nan 8.180 nan 0.000 0.521 283 A N 0.837 123.420 122.820 -0.396 0.000 1.972 283 A HA -0.209 4.111 4.320 0.000 0.000 0.219 283 A C 1.950 179.084 177.584 -0.751 0.000 1.169 283 A CA 1.907 53.331 52.037 -1.022 0.000 0.635 283 A CB -0.732 17.620 19.000 -1.081 0.000 0.810 283 A HN 0.413 nan 8.150 nan 0.000 0.446 284 K N -0.928 119.304 120.400 -0.281 0.000 2.113 284 K HA -0.187 4.133 4.320 0.000 0.000 0.208 284 K C 1.787 178.309 176.600 -0.130 0.000 1.047 284 K CA 1.549 57.804 56.287 -0.054 0.000 0.928 284 K CB -0.349 32.125 32.500 -0.043 0.000 0.716 284 K HN 0.653 nan 8.250 nan 0.000 0.446 285 H N 0.214 119.183 119.070 -0.168 0.000 2.491 285 H HA 0.027 4.583 4.556 0.000 0.000 0.290 285 H C 0.606 175.897 175.328 -0.061 0.000 1.050 285 H CA 0.465 56.492 56.048 -0.035 0.000 1.309 285 H CB -0.069 29.658 29.762 -0.058 0.000 1.392 285 H HN 0.112 nan 8.280 nan 0.000 0.554 286 I N 4.560 124.998 120.570 -0.219 0.000 2.668 286 I HA -0.028 4.142 4.170 0.000 0.000 0.285 286 I C -1.804 174.265 176.117 -0.080 0.000 1.168 286 I CA -1.439 59.731 61.300 -0.217 0.000 1.424 286 I CB 0.681 38.428 38.000 -0.421 0.000 1.377 286 I HN -0.092 nan 8.210 nan 0.000 0.560 287 P HA 0.079 nan 4.420 nan 0.000 0.271 287 P C 0.681 177.962 177.300 -0.033 0.000 1.226 287 P CA 0.522 63.563 63.100 -0.098 0.000 0.765 287 P CB 1.213 32.831 31.700 -0.136 0.000 0.835 288 G N 3.929 112.718 108.800 -0.019 0.000 2.397 288 G HA2 -0.357 3.603 3.960 0.000 0.000 0.211 288 G HA3 -0.357 3.603 3.960 0.000 0.000 0.211 288 G C 0.725 175.636 174.900 0.018 0.000 1.077 288 G CA 0.178 45.276 45.100 -0.003 0.000 0.649 288 G HN 0.452 nan 8.290 nan 0.000 0.511 289 F N 2.845 122.740 119.950 -0.092 0.000 2.161 289 F HA 0.030 4.557 4.527 0.000 0.000 0.300 289 F C 2.636 178.391 175.800 -0.076 0.000 1.089 289 F CA 2.612 60.560 58.000 -0.087 0.000 1.282 289 F CB -0.092 38.835 39.000 -0.123 0.000 1.010 289 F HN 0.210 nan 8.300 nan 0.000 0.485 290 S N -0.679 115.044 115.700 0.039 0.000 2.402 290 S HA -0.191 4.280 4.470 0.000 0.000 0.229 290 S C 2.005 176.529 174.600 -0.127 0.000 1.021 290 S CA 1.560 59.726 58.200 -0.056 0.000 0.974 290 S CB -0.868 62.325 63.200 -0.012 0.000 0.800 290 S HN 0.671 nan 8.310 nan 0.000 0.484 291 T N 0.316 114.806 114.554 -0.107 0.000 3.113 291 T HA 0.186 4.537 4.350 0.000 0.000 0.263 291 T C 0.586 175.212 174.700 -0.124 0.000 1.143 291 T CA 0.138 62.181 62.100 -0.096 0.000 1.090 291 T CB -0.555 68.273 68.868 -0.066 0.000 0.922 291 T HN 0.154 nan 8.240 nan 0.000 0.521 292 L N 2.677 123.782 121.223 -0.197 0.000 2.466 292 L HA 0.342 4.682 4.340 0.000 0.000 0.257 292 L C 1.129 177.886 176.870 -0.188 0.000 1.189 292 L CA -0.885 53.832 54.840 -0.205 0.000 0.813 292 L CB 0.487 42.361 42.059 -0.308 0.000 1.118 292 L HN 0.303 nan 8.230 nan 0.000 0.471 293 S N 0.602 116.218 115.700 -0.140 0.000 2.569 293 S HA 0.061 4.531 4.470 0.000 0.000 0.274 293 S C 1.047 175.565 174.600 -0.137 0.000 1.353 293 S CA -0.511 57.622 58.200 -0.111 0.000 1.023 293 S CB 0.456 63.611 63.200 -0.074 0.000 0.876 293 S HN 0.533 nan 8.310 nan 0.000 0.540 294 L N 1.247 122.411 121.223 -0.098 0.000 2.141 294 L HA -0.073 4.267 4.340 0.000 0.000 0.209 294 L C 2.926 179.756 176.870 -0.066 0.000 1.094 294 L CA 1.403 56.192 54.840 -0.085 0.000 0.763 294 L CB -1.003 41.026 42.059 -0.051 0.000 0.908 294 L HN 0.949 nan 8.230 nan 0.000 0.437 295 A N -0.212 122.576 122.820 -0.053 0.000 1.898 295 A HA -0.214 4.106 4.320 0.000 0.000 0.216 295 A C 1.963 179.533 177.584 -0.024 0.000 1.181 295 A CA 1.859 53.877 52.037 -0.031 0.000 0.620 295 A CB -0.412 18.574 19.000 -0.023 0.000 0.819 295 A HN 0.321 nan 8.150 nan 0.000 0.442 296 D N -0.477 119.889 120.400 -0.056 0.000 2.117 296 D HA -0.123 4.518 4.640 0.000 0.000 0.198 296 D C 2.202 178.452 176.300 -0.084 0.000 0.982 296 D CA 1.285 55.251 54.000 -0.057 0.000 0.828 296 D CB -0.415 40.333 40.800 -0.088 0.000 0.967 296 D HN 0.596 nan 8.370 nan 0.000 0.464 297 Q N -0.193 119.480 119.800 -0.212 0.000 2.096 297 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 297 Q C 2.311 178.376 176.000 0.107 0.000 0.982 297 Q CA 1.087 56.735 55.803 -0.259 0.000 0.850 297 Q CB -0.068 28.433 28.738 -0.395 0.000 0.901 297 Q HN 0.329 nan 8.270 nan 0.000 0.422 298 M N -0.325 119.308 119.600 0.055 0.000 2.175 298 M HA -0.137 4.343 4.480 0.000 0.000 0.264 298 M C 2.270 178.635 176.300 0.108 0.000 1.063 298 M CA 1.060 56.410 55.300 0.083 0.000 1.119 298 M CB -0.141 32.479 32.600 0.034 0.000 1.377 298 M HN 0.121 nan 8.290 nan 0.000 0.415 299 S N 1.018 116.779 115.700 0.103 0.000 2.356 299 S HA -0.057 4.413 4.470 0.000 0.000 0.223 299 S C 1.895 176.596 174.600 0.168 0.000 1.032 299 S CA 1.063 59.349 58.200 0.142 0.000 1.005 299 S CB -0.355 62.929 63.200 0.140 0.000 0.867 299 S HN 0.391 nan 8.310 nan 0.000 0.449 300 L N 0.975 122.305 121.223 0.178 0.000 2.046 300 L HA -0.127 4.213 4.340 0.000 0.000 0.208 300 L C 2.311 179.325 176.870 0.240 0.000 1.077 300 L CA 1.149 56.117 54.840 0.213 0.000 0.747 300 L CB -0.773 41.455 42.059 0.282 0.000 0.896 300 L HN 0.293 nan 8.230 nan 0.000 0.432 301 L N -0.549 120.831 121.223 0.261 0.000 2.017 301 L HA -0.243 4.097 4.340 0.000 0.000 0.208 301 L C 2.712 179.750 176.870 0.281 0.000 1.073 301 L CA 1.370 56.360 54.840 0.250 0.000 0.745 301 L CB -0.464 41.722 42.059 0.211 0.000 0.894 301 L HN 0.299 nan 8.230 nan 0.000 0.432 302 Q N -0.948 118.978 119.800 0.211 0.000 2.234 302 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 302 Q C 2.305 178.561 176.000 0.427 0.000 0.980 302 Q CA 1.609 57.543 55.803 0.218 0.000 0.869 302 Q CB 0.008 28.831 28.738 0.143 0.000 0.912 302 Q HN 0.390 nan 8.270 nan 0.000 0.436 303 S N -0.523 115.373 115.700 0.326 0.000 2.421 303 S HA 0.090 4.560 4.470 0.000 0.000 0.224 303 S C 1.630 176.361 174.600 0.218 0.000 1.035 303 S CA 0.669 59.023 58.200 0.256 0.000 0.953 303 S CB 0.272 63.569 63.200 0.163 0.000 0.810 303 S HN 0.430 nan 8.310 nan 0.000 0.497 304 A N 1.336 124.300 122.820 0.239 0.000 2.348 304 A HA 0.142 4.462 4.320 0.000 0.000 0.224 304 A C 1.703 179.368 177.584 0.135 0.000 1.227 304 A CA -0.155 51.968 52.037 0.144 0.000 0.885 304 A CB -0.547 18.540 19.000 0.144 0.000 0.933 304 A HN 0.767 nan 8.150 nan 0.000 0.506 305 W N -0.735 120.602 121.300 0.061 0.000 2.333 305 W HA -0.250 4.410 4.660 0.000 0.000 0.316 305 W C 1.458 177.990 176.519 0.023 0.000 1.215 305 W CA 1.709 59.080 57.345 0.042 0.000 1.278 305 W CB -1.291 28.193 29.460 0.039 0.000 1.154 305 W HN 0.336 nan 8.180 nan 0.000 0.486 306 M N 1.796 120.816 119.600 -0.966 0.000 2.229 306 M HA -0.095 4.385 4.480 0.000 0.000 0.264 306 M C 2.096 178.192 176.300 -0.341 0.000 1.063 306 M CA 1.890 56.693 55.300 -0.829 0.000 1.114 306 M CB -0.651 31.315 32.600 -1.056 0.000 1.387 306 M HN 0.071 nan 8.290 nan 0.000 0.420 307 E N -0.333 119.729 120.200 -0.229 0.000 2.110 307 E HA -0.185 4.165 4.350 0.000 0.000 0.193 307 E C 1.929 178.495 176.600 -0.056 0.000 0.988 307 E CA 1.589 57.930 56.400 -0.097 0.000 0.804 307 E CB -0.249 29.423 29.700 -0.047 0.000 0.745 307 E HN 0.565 nan 8.360 nan 0.000 0.458 308 I N 0.720 121.260 120.570 -0.050 0.000 2.233 308 I HA -0.253 3.917 4.170 0.000 0.000 0.243 308 I C 2.318 178.404 176.117 -0.051 0.000 1.093 308 I CA 0.743 62.006 61.300 -0.063 0.000 1.380 308 I CB -0.156 37.804 38.000 -0.066 0.000 1.067 308 I HN 0.099 nan 8.210 nan 0.000 0.413 309 L N 0.442 121.641 121.223 -0.040 0.000 2.013 309 L HA -0.269 4.071 4.340 0.000 0.000 0.212 309 L C 2.534 179.398 176.870 -0.010 0.000 1.073 309 L CA 1.739 56.569 54.840 -0.017 0.000 0.753 309 L CB -0.440 41.608 42.059 -0.019 0.000 0.890 309 L HN 0.258 nan 8.230 nan 0.000 0.432 310 I N -1.041 119.510 120.570 -0.031 0.000 2.286 310 I HA -0.280 3.890 4.170 0.000 0.000 0.245 310 I C 2.385 178.506 176.117 0.007 0.000 1.104 310 I CA 0.698 61.987 61.300 -0.018 0.000 1.397 310 I CB -0.112 37.871 38.000 -0.029 0.000 1.072 310 I HN 0.189 nan 8.210 nan 0.000 0.417 311 L N 1.107 122.355 121.223 0.041 0.000 2.127 311 L HA -0.102 4.238 4.340 0.000 0.000 0.211 311 L C 2.245 179.220 176.870 0.176 0.000 1.089 311 L CA 1.948 56.858 54.840 0.116 0.000 0.757 311 L CB -1.161 40.966 42.059 0.112 0.000 0.899 311 L HN 0.208 nan 8.230 nan 0.000 0.434 312 G N -1.106 107.777 108.800 0.138 0.000 2.604 312 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 312 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 312 G C 1.656 176.493 174.900 -0.106 0.000 1.265 312 G CA 1.241 46.373 45.100 0.054 0.000 0.804 312 G HN 0.341 nan 8.290 nan 0.000 0.579 313 V N 0.348 120.190 119.914 -0.120 0.000 2.546 313 V HA -0.179 3.941 4.120 0.000 0.000 0.254 313 V C 2.844 178.786 176.094 -0.255 0.000 1.076 313 V CA 2.318 64.464 62.300 -0.258 0.000 1.087 313 V CB -0.309 31.249 31.823 -0.442 0.000 0.674 313 V HN 0.170 nan 8.190 nan 0.000 0.470 314 V N -0.740 119.084 119.914 -0.151 0.000 2.323 314 V HA -0.197 3.924 4.120 0.000 0.000 0.244 314 V C 2.189 178.196 176.094 -0.145 0.000 1.041 314 V CA 2.471 64.712 62.300 -0.098 0.000 1.025 314 V CB -0.850 30.993 31.823 0.033 0.000 0.656 314 V HN 0.753 nan 8.190 nan 0.000 0.451 315 Y N 1.440 121.517 120.300 -0.371 0.000 2.181 315 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 315 Y C 2.672 178.332 175.900 -0.399 0.000 1.146 315 Y CA 1.728 59.504 58.100 -0.539 0.000 1.164 315 Y CB -0.199 37.505 38.460 -1.262 0.000 0.982 315 Y HN 0.114 nan 8.280 nan 0.000 0.515 316 R N -0.798 119.499 120.500 -0.339 0.000 2.193 316 R HA -0.099 4.241 4.340 0.000 0.000 0.229 316 R C 1.947 178.073 176.300 -0.290 0.000 1.110 316 R CA 1.347 57.264 56.100 -0.304 0.000 0.988 316 R CB -0.315 29.840 30.300 -0.242 0.000 0.871 316 R HN 0.234 nan 8.270 nan 0.000 0.458 317 S N 0.670 116.202 115.700 -0.280 0.000 2.548 317 S HA 0.143 4.614 4.470 0.000 0.000 0.215 317 S C 1.748 176.330 174.600 -0.030 0.000 0.976 317 S CA -0.042 58.040 58.200 -0.197 0.000 0.908 317 S CB 0.160 63.218 63.200 -0.236 0.000 0.781 317 S HN 0.192 nan 8.310 nan 0.000 0.519 318 L N 1.839 122.980 121.223 -0.138 0.000 2.043 318 L HA -0.153 4.187 4.340 0.000 0.000 0.212 318 L C 2.310 179.151 176.870 -0.048 0.000 1.075 318 L CA 1.431 56.202 54.840 -0.115 0.000 0.752 318 L CB -0.766 41.140 42.059 -0.255 0.000 0.891 318 L HN 0.379 nan 8.230 nan 0.000 0.432 319 S N -1.437 114.244 115.700 -0.031 0.000 2.603 319 S HA 0.044 4.515 4.470 0.000 0.000 0.229 319 S C 0.357 174.838 174.600 -0.197 0.000 0.972 319 S CA 0.147 58.279 58.200 -0.114 0.000 0.935 319 S CB -0.370 62.716 63.200 -0.190 0.000 0.769 319 S HN 0.079 nan 8.310 nan 0.000 0.536 320 F N 1.753 121.636 119.950 -0.112 0.000 2.483 320 F HA 0.550 5.077 4.527 0.000 0.000 0.329 320 F C 0.433 176.188 175.800 -0.076 0.000 1.064 320 F CA -1.262 56.684 58.000 -0.090 0.000 0.986 320 F CB 0.920 39.860 39.000 -0.100 0.000 1.218 320 F HN -0.120 nan 8.300 nan 0.000 0.484 321 E N 1.324 121.595 120.200 0.118 0.000 2.092 321 E HA 0.197 4.547 4.350 0.000 0.000 0.271 321 E C -0.727 175.904 176.600 0.052 0.000 0.919 321 E CA -0.200 56.230 56.400 0.050 0.000 0.760 321 E CB 0.926 30.632 29.700 0.010 0.000 1.106 321 E HN 0.522 nan 8.360 nan 0.000 0.408 322 D N 1.820 122.234 120.400 0.024 0.000 3.012 322 D HA -0.194 4.446 4.640 0.000 0.000 0.222 322 D C -0.419 175.875 176.300 -0.009 0.000 1.167 322 D CA 1.297 55.298 54.000 0.001 0.000 0.854 322 D CB -0.610 40.189 40.800 -0.000 0.000 1.107 322 D HN 0.520 nan 8.370 nan 0.000 0.421 323 E N -0.561 119.633 120.200 -0.010 0.000 2.317 323 E HA 0.578 4.929 4.350 0.000 0.000 0.270 323 E C -0.229 176.262 176.600 -0.182 0.000 0.885 323 E CA -0.803 55.554 56.400 -0.072 0.000 0.760 323 E CB 2.059 31.744 29.700 -0.025 0.000 1.227 323 E HN -0.012 nan 8.360 nan 0.000 0.434 324 L N 2.453 123.526 121.223 -0.249 0.000 2.298 324 L HA 0.380 4.720 4.340 0.000 0.000 0.284 324 L C -0.556 176.032 176.870 -0.470 0.000 1.013 324 L CA -0.951 53.658 54.840 -0.385 0.000 0.824 324 L CB 1.645 43.456 42.059 -0.414 0.000 1.221 324 L HN 0.277 nan 8.230 nan 0.000 0.418 325 V N 4.446 124.026 119.914 -0.557 0.000 2.267 325 V HA 0.026 4.146 4.120 0.000 0.000 0.254 325 V C 0.585 176.477 176.094 -0.336 0.000 1.144 325 V CA -0.076 61.937 62.300 -0.479 0.000 0.992 325 V CB -0.031 31.427 31.823 -0.609 0.000 1.199 325 V HN 0.626 nan 8.190 nan 0.000 0.493 326 Y N 2.846 123.072 120.300 -0.124 0.000 2.293 326 Y HA 0.217 4.767 4.550 0.000 0.000 0.291 326 Y C 1.331 177.207 175.900 -0.040 0.000 1.137 326 Y CA 1.230 59.310 58.100 -0.033 0.000 1.202 326 Y CB 0.237 38.756 38.460 0.099 0.000 0.990 326 Y HN 0.658 nan 8.280 nan 0.000 0.537 327 A N -1.414 121.464 122.820 0.096 0.000 2.586 327 A HA 0.370 4.690 4.320 0.000 0.000 0.290 327 A C -0.115 177.453 177.584 -0.027 0.000 1.086 327 A CA -0.403 51.620 52.037 -0.022 0.000 0.665 327 A CB 0.167 19.172 19.000 0.007 0.000 1.279 327 A HN -0.022 nan 8.150 nan 0.000 0.423 328 D N 0.664 121.014 120.400 -0.084 0.000 2.221 328 D HA -0.112 4.528 4.640 0.000 0.000 0.204 328 D C 0.753 177.134 176.300 0.135 0.000 0.982 328 D CA 2.026 56.042 54.000 0.027 0.000 0.857 328 D CB 0.061 40.912 40.800 0.085 0.000 0.934 328 D HN 0.673 nan 8.370 nan 0.000 0.475 329 D N -1.567 118.967 120.400 0.223 0.000 2.388 329 D HA -0.065 4.576 4.640 0.000 0.000 0.221 329 D C -0.539 175.932 176.300 0.286 0.000 1.133 329 D CA -0.503 53.641 54.000 0.239 0.000 0.831 329 D CB -0.465 40.501 40.800 0.278 0.000 0.962 329 D HN 0.110 nan 8.370 nan 0.000 0.502 330 Y N 0.451 120.778 120.300 0.045 0.000 2.278 330 Y HA 0.369 4.920 4.550 0.000 0.000 0.328 330 Y C -1.714 174.204 175.900 0.029 0.000 1.166 330 Y CA -1.024 57.099 58.100 0.039 0.000 1.211 330 Y CB 0.764 39.252 38.460 0.047 0.000 1.167 330 Y HN -0.106 nan 8.280 nan 0.000 0.434 331 I N 6.470 126.881 120.570 -0.264 0.000 2.468 331 I HA 0.415 4.585 4.170 0.000 0.000 0.285 331 I C -0.750 175.210 176.117 -0.261 0.000 1.039 331 I CA -0.666 60.490 61.300 -0.238 0.000 1.074 331 I CB 1.705 39.581 38.000 -0.206 0.000 1.228 331 I HN 0.455 nan 8.210 nan 0.000 0.436 332 M N 5.894 125.379 119.600 -0.192 0.000 2.113 332 M HA 0.268 4.748 4.480 0.000 0.000 0.352 332 M C -0.676 175.568 176.300 -0.093 0.000 1.170 332 M CA -0.627 54.589 55.300 -0.141 0.000 1.053 332 M CB 1.012 33.592 32.600 -0.034 0.000 1.601 332 M HN 0.490 nan 8.290 nan 0.000 0.459 333 D N 1.295 121.649 120.400 -0.076 0.000 2.487 333 D HA 0.166 4.806 4.640 0.000 0.000 0.262 333 D C 0.609 176.889 176.300 -0.033 0.000 1.130 333 D CA -0.603 53.370 54.000 -0.045 0.000 1.038 333 D CB 0.674 41.456 40.800 -0.031 0.000 1.142 333 D HN 0.612 nan 8.370 nan 0.000 0.575 334 E N -0.610 119.577 120.200 -0.022 0.000 2.086 334 E HA -0.284 4.066 4.350 0.000 0.000 0.200 334 E C 0.946 177.537 176.600 -0.016 0.000 1.012 334 E CA 1.855 58.246 56.400 -0.016 0.000 0.812 334 E CB -0.012 29.681 29.700 -0.012 0.000 0.743 334 E HN 0.445 nan 8.360 nan 0.000 0.453 335 D N -0.159 120.231 120.400 -0.016 0.000 2.104 335 D HA -0.180 4.460 4.640 0.000 0.000 0.194 335 D C 2.000 178.289 176.300 -0.018 0.000 0.994 335 D CA 1.274 55.265 54.000 -0.014 0.000 0.830 335 D CB -0.120 40.672 40.800 -0.013 0.000 0.959 335 D HN 0.245 nan 8.370 nan 0.000 0.452 336 Q N -0.354 119.428 119.800 -0.030 0.000 2.187 336 Q HA 0.038 4.378 4.340 0.000 0.000 0.199 336 Q C 2.217 178.201 176.000 -0.028 0.000 0.957 336 Q CA 0.782 56.563 55.803 -0.037 0.000 0.857 336 Q CB 0.146 28.838 28.738 -0.077 0.000 0.929 336 Q HN 0.080 nan 8.270 nan 0.000 0.453 337 S N 1.041 116.726 115.700 -0.024 0.000 2.387 337 S HA -0.182 4.289 4.470 0.000 0.000 0.230 337 S C 1.644 176.240 174.600 -0.006 0.000 1.035 337 S CA 1.236 59.429 58.200 -0.011 0.000 1.014 337 S CB -0.093 63.103 63.200 -0.007 0.000 0.836 337 S HN 0.313 nan 8.310 nan 0.000 0.466 338 K N 1.011 121.408 120.400 -0.006 0.000 2.025 338 K HA 0.013 4.333 4.320 0.000 0.000 0.207 338 K C 2.098 178.700 176.600 0.003 0.000 1.049 338 K CA 0.878 57.165 56.287 -0.000 0.000 0.933 338 K CB -0.524 31.975 32.500 -0.002 0.000 0.714 338 K HN 0.318 nan 8.250 nan 0.000 0.438 339 L N 0.799 122.022 121.223 0.000 0.000 2.013 339 L HA -0.213 4.127 4.340 0.000 0.000 0.212 339 L C 2.482 179.357 176.870 0.007 0.000 1.073 339 L CA 1.426 56.268 54.840 0.004 0.000 0.753 339 L CB -0.547 41.515 42.059 0.005 0.000 0.890 339 L HN 0.232 nan 8.230 nan 0.000 0.432 340 A N -0.828 121.996 122.820 0.008 0.000 2.208 340 A HA 0.217 4.538 4.320 0.000 0.000 0.209 340 A C 1.633 179.234 177.584 0.029 0.000 1.161 340 A CA 0.764 52.809 52.037 0.013 0.000 0.782 340 A CB -0.401 18.605 19.000 0.011 0.000 0.816 340 A HN 0.569 nan 8.150 nan 0.000 0.477 341 G N -1.074 107.743 108.800 0.029 0.000 2.198 341 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 341 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 341 G C 0.377 175.305 174.900 0.045 0.000 1.042 341 G CA 0.457 45.590 45.100 0.056 0.000 0.791 341 G HN 0.545 nan 8.290 nan 0.000 0.502 342 L N -0.695 120.522 121.223 -0.010 0.000 2.857 342 L HA 0.300 4.640 4.340 0.000 0.000 0.249 342 L C 2.349 179.187 176.870 -0.054 0.000 1.172 342 L CA -0.347 54.446 54.840 -0.079 0.000 0.980 342 L CB 0.105 42.129 42.059 -0.058 0.000 1.299 342 L HN 0.273 nan 8.230 nan 0.000 0.535 343 L N 0.353 121.564 121.223 -0.021 0.000 1.989 343 L HA -0.238 4.102 4.340 0.000 0.000 0.211 343 L C 2.017 178.877 176.870 -0.018 0.000 1.071 343 L CA 2.036 56.868 54.840 -0.013 0.000 0.749 343 L CB -0.512 41.546 42.059 -0.002 0.000 0.890 343 L HN 0.265 nan 8.230 nan 0.000 0.431 344 D N -0.903 119.488 120.400 -0.016 0.000 2.117 344 D HA -0.174 4.466 4.640 0.000 0.000 0.197 344 D C 2.133 178.415 176.300 -0.030 0.000 0.987 344 D CA 1.514 55.507 54.000 -0.012 0.000 0.829 344 D CB 0.135 40.942 40.800 0.011 0.000 0.961 344 D HN 0.312 nan 8.370 nan 0.000 0.460 345 L N 1.354 122.533 121.223 -0.073 0.000 2.156 345 L HA -0.046 4.294 4.340 0.000 0.000 0.208 345 L C 1.626 178.471 176.870 -0.042 0.000 1.095 345 L CA 1.419 56.209 54.840 -0.083 0.000 0.770 345 L CB -0.657 41.283 42.059 -0.198 0.000 0.914 345 L HN -0.121 nan 8.230 nan 0.000 0.439 346 N N 0.114 118.797 118.700 -0.029 0.000 2.142 346 N HA -0.138 4.602 4.740 0.000 0.000 0.186 346 N C 1.524 177.024 175.510 -0.017 0.000 1.023 346 N CA 1.137 54.187 53.050 0.000 0.000 0.852 346 N CB -0.388 38.111 38.487 0.020 0.000 0.998 346 N HN 0.385 nan 8.380 nan 0.000 0.424 347 N N 1.180 119.868 118.700 -0.019 0.000 2.205 347 N HA -0.095 4.645 4.740 0.000 0.000 0.186 347 N C 1.563 177.059 175.510 -0.022 0.000 1.015 347 N CA 1.050 54.087 53.050 -0.021 0.000 0.862 347 N CB -0.364 38.114 38.487 -0.016 0.000 0.986 347 N HN 0.237 nan 8.380 nan 0.000 0.429 348 A N 1.132 123.939 122.820 -0.021 0.000 1.898 348 A HA -0.044 4.276 4.320 0.000 0.000 0.216 348 A C 2.304 179.874 177.584 -0.023 0.000 1.181 348 A CA 0.861 52.886 52.037 -0.020 0.000 0.620 348 A CB -0.594 18.396 19.000 -0.016 0.000 0.819 348 A HN 0.217 nan 8.150 nan 0.000 0.442 349 I N -0.490 120.066 120.570 -0.023 0.000 2.315 349 I HA -0.226 3.944 4.170 0.000 0.000 0.248 349 I C 2.246 178.342 176.117 -0.036 0.000 1.117 349 I CA 0.958 62.241 61.300 -0.028 0.000 1.404 349 I CB -0.298 37.677 38.000 -0.042 0.000 1.071 349 I HN 0.258 nan 8.210 nan 0.000 0.419 350 L N 0.148 121.346 121.223 -0.040 0.000 2.201 350 L HA -0.204 4.137 4.340 0.000 0.000 0.212 350 L C 2.645 179.495 176.870 -0.032 0.000 1.105 350 L CA 1.054 55.870 54.840 -0.039 0.000 0.775 350 L CB -0.441 41.595 42.059 -0.037 0.000 0.913 350 L HN 0.361 nan 8.230 nan 0.000 0.440 351 Q N 0.215 119.995 119.800 -0.034 0.000 2.119 351 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 351 Q C 2.343 178.306 176.000 -0.062 0.000 0.972 351 Q CA 1.330 57.107 55.803 -0.043 0.000 0.847 351 Q CB 0.052 28.766 28.738 -0.040 0.000 0.903 351 Q HN 0.528 nan 8.270 nan 0.000 0.433 352 L N -0.391 120.803 121.223 -0.047 0.000 2.093 352 L HA -0.161 4.180 4.340 0.000 0.000 0.208 352 L C 2.313 179.187 176.870 0.005 0.000 1.085 352 L CA 0.498 55.306 54.840 -0.053 0.000 0.755 352 L CB -0.194 41.887 42.059 0.038 0.000 0.904 352 L HN 0.106 nan 8.230 nan 0.000 0.435 353 V N 0.095 120.028 119.914 0.031 0.000 2.295 353 V HA -0.342 3.778 4.120 0.000 0.000 0.246 353 V C 2.521 178.632 176.094 0.029 0.000 1.049 353 V CA 2.065 64.398 62.300 0.055 0.000 1.024 353 V CB -0.552 31.269 31.823 -0.003 0.000 0.648 353 V HN 0.441 nan 8.190 nan 0.000 0.447 354 K N 0.192 120.581 120.400 -0.018 0.000 2.074 354 K HA -0.259 4.061 4.320 0.000 0.000 0.209 354 K C 2.306 178.879 176.600 -0.045 0.000 1.048 354 K CA 1.872 58.142 56.287 -0.028 0.000 0.926 354 K CB -0.192 32.286 32.500 -0.037 0.000 0.713 354 K HN 0.339 nan 8.250 nan 0.000 0.444 355 K N -0.594 119.739 120.400 -0.112 0.000 2.001 355 K HA -0.158 4.163 4.320 0.000 0.000 0.208 355 K C 2.128 178.648 176.600 -0.133 0.000 1.048 355 K CA 1.728 57.905 56.287 -0.183 0.000 0.932 355 K CB -0.183 32.109 32.500 -0.347 0.000 0.715 355 K HN 0.177 nan 8.250 nan 0.000 0.437 356 Y N 1.277 121.577 120.300 0.001 0.000 2.293 356 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 356 Y C 2.172 178.073 175.900 0.002 0.000 1.137 356 Y CA 1.010 59.118 58.100 0.012 0.000 1.202 356 Y CB -0.202 38.274 38.460 0.026 0.000 0.990 356 Y HN 0.038 nan 8.280 nan 0.000 0.537 357 K N -0.278 120.199 120.400 0.129 0.000 2.032 357 K HA -0.172 4.149 4.320 0.000 0.000 0.209 357 K C 2.203 178.831 176.600 0.046 0.000 1.048 357 K CA 1.793 58.114 56.287 0.057 0.000 0.927 357 K CB -0.292 32.221 32.500 0.022 0.000 0.712 357 K HN 0.183 nan 8.250 nan 0.000 0.441 358 S N 0.938 116.657 115.700 0.031 0.000 2.402 358 S HA -0.065 4.405 4.470 0.000 0.000 0.229 358 S C 1.522 176.144 174.600 0.035 0.000 1.021 358 S CA 1.167 59.378 58.200 0.019 0.000 0.974 358 S CB -0.026 63.171 63.200 -0.004 0.000 0.800 358 S HN 0.292 nan 8.310 nan 0.000 0.484 359 M N 0.655 120.291 119.600 0.060 0.000 2.493 359 M HA 0.252 4.732 4.480 0.000 0.000 0.244 359 M C -0.295 176.058 176.300 0.089 0.000 1.182 359 M CA 0.011 55.353 55.300 0.071 0.000 0.981 359 M CB -0.215 32.438 32.600 0.089 0.000 1.551 359 M HN -0.059 nan 8.290 nan 0.000 0.476 360 K N 1.704 122.156 120.400 0.087 0.000 3.540 360 K HA -0.173 4.147 4.320 0.000 0.000 0.274 360 K C -0.312 176.359 176.600 0.119 0.000 0.890 360 K CA 0.024 56.366 56.287 0.091 0.000 0.701 360 K CB -1.526 31.029 32.500 0.092 0.000 1.523 360 K HN 0.324 nan 8.250 nan 0.000 0.450 361 L N 1.330 122.634 121.223 0.135 0.000 2.514 361 L HA -0.007 4.333 4.340 0.000 0.000 0.280 361 L C 0.350 177.337 176.870 0.193 0.000 1.223 361 L CA 0.934 55.865 54.840 0.151 0.000 0.864 361 L CB 0.484 42.626 42.059 0.138 0.000 1.118 361 L HN 0.192 nan 8.230 nan 0.000 0.494 362 E N 3.068 123.395 120.200 0.211 0.000 2.263 362 E HA 0.218 4.568 4.350 0.000 0.000 0.264 362 E C 0.054 176.772 176.600 0.197 0.000 0.923 362 E CA -0.765 55.788 56.400 0.254 0.000 0.802 362 E CB 1.647 31.515 29.700 0.279 0.000 1.228 362 E HN 0.552 nan 8.360 nan 0.000 0.417 363 K N 1.104 121.612 120.400 0.180 0.000 2.103 363 K HA -0.236 4.084 4.320 0.000 0.000 0.207 363 K C 1.227 177.783 176.600 -0.075 0.000 1.048 363 K CA 1.712 57.972 56.287 -0.045 0.000 0.930 363 K CB 0.142 32.662 32.500 0.033 0.000 0.716 363 K HN 0.383 nan 8.250 nan 0.000 0.444 364 E N 0.651 120.807 120.200 -0.074 0.000 2.118 364 E HA -0.181 4.169 4.350 0.000 0.000 0.195 364 E C 1.669 178.047 176.600 -0.370 0.000 0.992 364 E CA 1.695 57.919 56.400 -0.294 0.000 0.804 364 E CB 0.049 29.369 29.700 -0.634 0.000 0.741 364 E HN 0.440 nan 8.360 nan 0.000 0.458 365 E N -0.669 119.391 120.200 -0.232 0.000 2.158 365 E HA -0.091 4.259 4.350 0.000 0.000 0.191 365 E C 1.651 178.182 176.600 -0.114 0.000 0.982 365 E CA 0.429 56.745 56.400 -0.140 0.000 0.823 365 E CB -0.120 29.576 29.700 -0.006 0.000 0.766 365 E HN 0.231 nan 8.360 nan 0.000 0.468 366 F N 1.963 121.741 119.950 -0.286 0.000 2.060 366 F HA -0.214 4.313 4.527 0.000 0.000 0.295 366 F C 2.210 177.827 175.800 -0.305 0.000 1.120 366 F CA 1.532 59.303 58.000 -0.382 0.000 1.205 366 F CB -0.723 37.832 39.000 -0.743 0.000 0.986 366 F HN -0.084 nan 8.300 nan 0.000 0.470 367 V N -1.285 118.238 119.914 -0.652 0.000 2.332 367 V HA -0.260 3.861 4.120 0.000 0.000 0.248 367 V C 2.039 177.947 176.094 -0.311 0.000 1.055 367 V CA 2.608 64.542 62.300 -0.610 0.000 1.038 367 V CB -1.869 29.792 31.823 -0.270 0.000 0.651 367 V HN 0.487 nan 8.190 nan 0.000 0.450 368 T N 0.815 115.239 114.554 -0.216 0.000 2.777 368 T HA 0.032 4.383 4.350 0.000 0.000 0.266 368 T C 1.951 176.596 174.700 -0.091 0.000 1.040 368 T CA 1.879 63.914 62.100 -0.109 0.000 1.141 368 T CB -0.408 68.397 68.868 -0.105 0.000 0.868 368 T HN 0.412 nan 8.240 nan 0.000 0.444 369 L N 0.444 121.582 121.223 -0.142 0.000 2.131 369 L HA -0.100 4.240 4.340 0.000 0.000 0.210 369 L C 2.646 179.451 176.870 -0.109 0.000 1.092 369 L CA 1.302 56.083 54.840 -0.098 0.000 0.759 369 L CB -0.354 41.654 42.059 -0.085 0.000 0.903 369 L HN 0.239 nan 8.230 nan 0.000 0.435 370 K N -0.327 119.932 120.400 -0.234 0.000 2.097 370 K HA -0.126 4.194 4.320 0.000 0.000 0.205 370 K C 2.195 178.872 176.600 0.128 0.000 1.050 370 K CA 1.248 57.431 56.287 -0.174 0.000 0.938 370 K CB -0.183 32.002 32.500 -0.524 0.000 0.718 370 K HN 0.283 nan 8.250 nan 0.000 0.442 371 A N 1.441 124.369 122.820 0.179 0.000 1.933 371 A HA -0.128 4.192 4.320 0.000 0.000 0.218 371 A C 2.073 179.698 177.584 0.069 0.000 1.175 371 A CA 1.218 53.346 52.037 0.152 0.000 0.628 371 A CB -0.478 18.554 19.000 0.053 0.000 0.814 371 A HN 0.160 nan 8.150 nan 0.000 0.444 372 I N -0.489 120.106 120.570 0.042 0.000 2.286 372 I HA -0.199 3.972 4.170 0.000 0.000 0.245 372 I C 2.927 179.065 176.117 0.035 0.000 1.104 372 I CA 0.886 62.205 61.300 0.030 0.000 1.397 372 I CB -0.347 37.661 38.000 0.014 0.000 1.072 372 I HN 0.344 nan 8.210 nan 0.000 0.417 373 A N 0.759 123.600 122.820 0.035 0.000 1.978 373 A HA -0.218 4.103 4.320 0.000 0.000 0.220 373 A C 2.222 179.845 177.584 0.064 0.000 1.170 373 A CA 1.562 53.622 52.037 0.039 0.000 0.636 373 A CB -0.597 18.418 19.000 0.025 0.000 0.810 373 A HN 0.405 nan 8.150 nan 0.000 0.448 374 L N -0.632 120.645 121.223 0.091 0.000 2.049 374 L HA 0.160 4.500 4.340 0.000 0.000 0.203 374 L C 2.615 179.551 176.870 0.111 0.000 1.074 374 L CA 2.107 57.016 54.840 0.114 0.000 0.749 374 L CB -0.935 41.196 42.059 0.120 0.000 0.907 374 L HN 0.268 nan 8.230 nan 0.000 0.439 375 A N -0.374 122.500 122.820 0.090 0.000 1.933 375 A HA -0.243 4.077 4.320 0.000 0.000 0.218 375 A C 1.902 179.526 177.584 0.067 0.000 1.175 375 A CA 1.870 53.961 52.037 0.089 0.000 0.628 375 A CB -0.913 18.128 19.000 0.069 0.000 0.814 375 A HN 0.625 nan 8.150 nan 0.000 0.444 376 N N -0.408 118.322 118.700 0.050 0.000 2.376 376 N HA 0.037 4.777 4.740 0.000 0.000 0.249 376 N C 0.864 176.395 175.510 0.034 0.000 1.140 376 N CA 0.691 53.760 53.050 0.031 0.000 0.870 376 N CB -0.039 38.453 38.487 0.009 0.000 1.124 376 N HN 0.300 nan 8.380 nan 0.000 0.505 377 S N -0.959 114.773 115.700 0.054 0.000 2.631 377 S HA 0.046 4.516 4.470 0.000 0.000 0.217 377 S C -0.080 174.549 174.600 0.047 0.000 0.958 377 S CA -0.298 57.937 58.200 0.057 0.000 0.920 377 S CB -0.105 63.148 63.200 0.088 0.000 0.776 377 S HN 0.270 nan 8.310 nan 0.000 0.517 378 D N 1.427 121.847 120.400 0.033 0.000 2.705 378 D HA -0.139 4.501 4.640 0.000 0.000 0.240 378 D C -0.308 175.993 176.300 0.001 0.000 1.137 378 D CA 0.952 54.960 54.000 0.013 0.000 0.677 378 D CB -1.531 39.272 40.800 0.005 0.000 1.049 378 D HN 0.548 nan 8.370 nan 0.000 0.427 379 S N -0.727 114.978 115.700 0.008 0.000 2.584 379 S HA 0.360 4.830 4.470 0.000 0.000 0.273 379 S C 1.553 176.088 174.600 -0.108 0.000 1.311 379 S CA -0.446 57.739 58.200 -0.025 0.000 1.034 379 S CB 1.025 64.252 63.200 0.046 0.000 0.939 379 S HN 0.193 nan 8.310 nan 0.000 0.513 380 M N 3.191 122.619 119.600 -0.288 0.000 2.558 380 M HA 0.098 4.578 4.480 0.000 0.000 0.255 380 M C 0.539 176.661 176.300 -0.297 0.000 1.113 380 M CA 0.691 55.792 55.300 -0.331 0.000 1.097 380 M CB -0.095 32.247 32.600 -0.430 0.000 1.426 380 M HN 0.606 nan 8.290 nan 0.000 0.488 381 H N 0.125 119.208 119.070 0.022 0.000 2.505 381 H HA 0.290 4.846 4.556 0.000 0.000 0.289 381 H C 0.125 175.459 175.328 0.010 0.000 1.052 381 H CA -0.251 55.806 56.048 0.016 0.000 1.156 381 H CB 0.060 29.834 29.762 0.019 0.000 1.507 381 H HN 0.163 nan 8.280 nan 0.000 0.548 382 I N 1.781 122.392 120.570 0.068 0.000 2.618 382 I HA -0.072 4.098 4.170 0.000 0.000 0.284 382 I C 1.466 177.602 176.117 0.031 0.000 1.146 382 I CA 0.388 61.714 61.300 0.043 0.000 1.425 382 I CB 0.806 38.818 38.000 0.020 0.000 1.383 382 I HN 0.258 nan 8.210 nan 0.000 0.562 383 E N 3.069 123.280 120.200 0.019 0.000 2.033 383 E HA -0.090 4.260 4.350 0.000 0.000 0.189 383 E C 0.106 176.704 176.600 -0.002 0.000 0.979 383 E CA 0.804 57.208 56.400 0.006 0.000 0.802 383 E CB 0.270 29.967 29.700 -0.006 0.000 0.763 383 E HN 0.522 nan 8.360 nan 0.000 0.449 384 D N 0.616 121.010 120.400 -0.010 0.000 2.462 384 D HA 0.113 4.753 4.640 0.000 0.000 0.249 384 D C 0.717 177.011 176.300 -0.009 0.000 1.117 384 D CA -0.156 53.836 54.000 -0.014 0.000 0.900 384 D CB 1.624 42.409 40.800 -0.025 0.000 1.039 384 D HN -0.183 nan 8.370 nan 0.000 0.516 385 V N 3.612 123.524 119.914 -0.003 0.000 2.307 385 V HA -0.211 3.910 4.120 0.000 0.000 0.245 385 V C 2.161 178.256 176.094 0.000 0.000 1.045 385 V CA 1.503 63.803 62.300 0.000 0.000 1.024 385 V CB -0.280 31.543 31.823 0.001 0.000 0.651 385 V HN 0.462 nan 8.190 nan 0.000 0.449 386 E N 0.536 120.735 120.200 -0.002 0.000 2.086 386 E HA -0.260 4.090 4.350 0.000 0.000 0.200 386 E C 2.252 178.850 176.600 -0.002 0.000 1.012 386 E CA 1.844 58.244 56.400 -0.001 0.000 0.812 386 E CB -0.561 29.137 29.700 -0.003 0.000 0.743 386 E HN 0.589 nan 8.360 nan 0.000 0.453 387 A N 0.135 122.950 122.820 -0.009 0.000 1.933 387 A HA -0.158 4.162 4.320 0.000 0.000 0.218 387 A C 2.432 180.012 177.584 -0.007 0.000 1.175 387 A CA 1.508 53.536 52.037 -0.015 0.000 0.628 387 A CB -0.530 18.453 19.000 -0.030 0.000 0.814 387 A HN 0.163 nan 8.150 nan 0.000 0.444 388 V N -0.286 119.627 119.914 -0.002 0.000 2.453 388 V HA -0.225 3.896 4.120 0.000 0.000 0.247 388 V C 2.644 178.751 176.094 0.022 0.000 1.048 388 V CA 2.111 64.419 62.300 0.014 0.000 1.049 388 V CB -0.756 31.077 31.823 0.018 0.000 0.672 388 V HN 0.683 nan 8.190 nan 0.000 0.457 389 Q N 1.139 120.949 119.800 0.017 0.000 2.079 389 Q HA -0.214 4.127 4.340 0.000 0.000 0.200 389 Q C 2.126 178.141 176.000 0.026 0.000 0.974 389 Q CA 1.953 57.769 55.803 0.021 0.000 0.840 389 Q CB -0.379 28.369 28.738 0.017 0.000 0.898 389 Q HN 0.532 nan 8.270 nan 0.000 0.430 390 K N -0.645 119.765 120.400 0.018 0.000 2.147 390 K HA -0.121 4.199 4.320 0.000 0.000 0.205 390 K C 1.746 178.359 176.600 0.022 0.000 1.049 390 K CA 1.135 57.432 56.287 0.016 0.000 0.936 390 K CB -0.329 32.174 32.500 0.005 0.000 0.722 390 K HN 0.316 nan 8.250 nan 0.000 0.446 391 L N 0.803 122.042 121.223 0.025 0.000 2.131 391 L HA -0.069 4.272 4.340 0.000 0.000 0.206 391 L C 1.899 178.796 176.870 0.045 0.000 1.087 391 L CA 1.514 56.375 54.840 0.034 0.000 0.767 391 L CB -0.413 41.675 42.059 0.048 0.000 0.917 391 L HN 0.225 nan 8.230 nan 0.000 0.441 392 Q N -0.328 119.500 119.800 0.047 0.000 2.061 392 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 392 Q C 1.823 177.875 176.000 0.087 0.000 0.984 392 Q CA 2.008 57.844 55.803 0.054 0.000 0.846 392 Q CB -0.206 28.555 28.738 0.038 0.000 0.902 392 Q HN 0.542 nan 8.270 nan 0.000 0.421 393 D N -0.243 120.206 120.400 0.081 0.000 2.104 393 D HA -0.135 4.505 4.640 0.000 0.000 0.194 393 D C 1.973 178.321 176.300 0.079 0.000 0.994 393 D CA 1.060 55.121 54.000 0.101 0.000 0.830 393 D CB -0.240 40.596 40.800 0.061 0.000 0.959 393 D HN 0.070 nan 8.370 nan 0.000 0.452 394 V N 0.997 120.940 119.914 0.049 0.000 2.358 394 V HA -0.184 3.936 4.120 0.000 0.000 0.246 394 V C 2.623 178.741 176.094 0.040 0.000 1.047 394 V CA 1.061 63.377 62.300 0.028 0.000 1.035 394 V CB -0.462 31.369 31.823 0.012 0.000 0.658 394 V HN 0.190 nan 8.190 nan 0.000 0.452 395 L N -0.652 120.605 121.223 0.057 0.000 2.056 395 L HA -0.192 4.148 4.340 0.000 0.000 0.207 395 L C 2.562 179.500 176.870 0.114 0.000 1.078 395 L CA 2.021 56.898 54.840 0.062 0.000 0.749 395 L CB -0.872 41.217 42.059 0.050 0.000 0.901 395 L HN 0.482 nan 8.230 nan 0.000 0.433 396 H N 0.255 119.332 119.070 0.012 0.000 2.319 396 H HA -0.252 4.305 4.556 0.000 0.000 0.299 396 H C 2.291 177.631 175.328 0.020 0.000 1.092 396 H CA 1.869 57.927 56.048 0.017 0.000 1.302 396 H CB 0.282 30.054 29.762 0.017 0.000 1.373 396 H HN 0.353 nan 8.280 nan 0.000 0.497 397 E N 0.296 120.470 120.200 -0.043 0.000 2.070 397 E HA -0.226 4.124 4.350 0.000 0.000 0.197 397 E C 2.311 178.892 176.600 -0.032 0.000 1.004 397 E CA 1.163 57.500 56.400 -0.104 0.000 0.805 397 E CB -0.195 29.470 29.700 -0.058 0.000 0.744 397 E HN 0.574 nan 8.360 nan 0.000 0.451 398 A N 0.702 123.531 122.820 0.015 0.000 1.933 398 A HA -0.169 4.151 4.320 0.000 0.000 0.218 398 A C 2.095 179.715 177.584 0.060 0.000 1.175 398 A CA 1.347 53.403 52.037 0.032 0.000 0.628 398 A CB -0.576 18.442 19.000 0.029 0.000 0.814 398 A HN 0.389 nan 8.150 nan 0.000 0.444 399 L N -0.441 120.828 121.223 0.076 0.000 2.005 399 L HA -0.146 4.194 4.340 0.000 0.000 0.207 399 L C 2.441 179.387 176.870 0.128 0.000 1.072 399 L CA 2.502 57.412 54.840 0.116 0.000 0.744 399 L CB -1.005 41.139 42.059 0.142 0.000 0.895 399 L HN 0.549 nan 8.230 nan 0.000 0.433 400 Q N -0.654 119.183 119.800 0.062 0.000 2.029 400 Q HA -0.315 4.025 4.340 0.000 0.000 0.209 400 Q C 2.089 178.099 176.000 0.016 0.000 0.999 400 Q CA 2.436 58.243 55.803 0.007 0.000 0.857 400 Q CB -0.413 28.248 28.738 -0.129 0.000 0.926 400 Q HN 0.661 nan 8.270 nan 0.000 0.415 401 D N -0.962 119.443 120.400 0.008 0.000 2.133 401 D HA -0.213 4.427 4.640 0.000 0.000 0.195 401 D C 1.776 178.082 176.300 0.009 0.000 0.997 401 D CA 1.303 55.306 54.000 0.004 0.000 0.840 401 D CB -0.163 40.642 40.800 0.008 0.000 0.947 401 D HN 0.349 nan 8.370 nan 0.000 0.452 402 Y N 1.537 121.794 120.300 -0.072 0.000 2.181 402 Y HA -0.153 4.398 4.550 0.000 0.000 0.288 402 Y C 2.210 178.086 175.900 -0.041 0.000 1.146 402 Y CA 1.595 59.627 58.100 -0.113 0.000 1.164 402 Y CB -0.039 38.353 38.460 -0.112 0.000 0.982 402 Y HN -0.096 nan 8.280 nan 0.000 0.515 403 E N 0.298 120.509 120.200 0.018 0.000 2.106 403 E HA -0.129 4.221 4.350 0.000 0.000 0.192 403 E C 2.402 178.976 176.600 -0.045 0.000 0.984 403 E CA 0.989 57.387 56.400 -0.004 0.000 0.806 403 E CB -0.692 29.053 29.700 0.075 0.000 0.750 403 E HN 0.576 nan 8.360 nan 0.000 0.458 404 A N 1.049 123.839 122.820 -0.049 0.000 1.902 404 A HA -0.066 4.255 4.320 0.000 0.000 0.217 404 A C 2.439 179.969 177.584 -0.090 0.000 1.181 404 A CA 1.935 53.942 52.037 -0.050 0.000 0.623 404 A CB -0.901 18.077 19.000 -0.038 0.000 0.818 404 A HN 0.334 nan 8.150 nan 0.000 0.443 405 G N -1.835 106.873 108.800 -0.153 0.000 2.411 405 G HA2 -0.030 3.931 3.960 0.000 0.000 0.213 405 G HA3 -0.030 3.931 3.960 0.000 0.000 0.213 405 G C 1.588 176.344 174.900 -0.240 0.000 1.166 405 G CA 1.119 46.111 45.100 -0.179 0.000 0.802 405 G HN 0.498 nan 8.290 nan 0.000 0.533 406 Q N -0.636 118.928 119.800 -0.393 0.000 2.396 406 Q HA 0.154 4.494 4.340 0.000 0.000 0.209 406 Q C 0.103 175.799 176.000 -0.505 0.000 0.906 406 Q CA 0.319 55.839 55.803 -0.473 0.000 0.927 406 Q CB 0.376 28.620 28.738 -0.823 0.000 1.069 406 Q HN 0.521 nan 8.270 nan 0.000 0.523 407 H N -0.012 118.937 119.070 -0.202 0.000 2.429 407 H HA 0.224 4.780 4.556 0.000 0.000 0.231 407 H C 0.127 175.417 175.328 -0.064 0.000 1.416 407 H CA -0.011 55.979 56.048 -0.097 0.000 1.443 407 H CB 0.477 30.202 29.762 -0.061 0.000 1.591 407 H HN 0.258 nan 8.280 nan 0.000 0.507 408 M N -0.153 119.439 119.600 -0.013 0.000 2.447 408 M HA -0.055 4.425 4.480 0.000 0.000 0.264 408 M C 2.188 178.495 176.300 0.012 0.000 1.095 408 M CA 0.743 56.038 55.300 -0.007 0.000 1.125 408 M CB 0.016 32.598 32.600 -0.031 0.000 1.389 408 M HN 0.266 nan 8.290 nan 0.000 0.459 409 E N 1.343 121.555 120.200 0.019 0.000 2.110 409 E HA -0.205 4.145 4.350 0.000 0.000 0.193 409 E C -0.132 176.494 176.600 0.043 0.000 0.988 409 E CA 1.530 57.948 56.400 0.029 0.000 0.804 409 E CB -0.385 29.335 29.700 0.033 0.000 0.745 409 E HN 0.392 nan 8.360 nan 0.000 0.458 410 D N 1.363 121.804 120.400 0.067 0.000 2.438 410 D HA 0.182 4.822 4.640 0.000 0.000 0.257 410 D C -1.974 174.355 176.300 0.049 0.000 1.148 410 D CA -2.620 51.415 54.000 0.057 0.000 0.902 410 D CB 1.576 42.417 40.800 0.068 0.000 1.062 410 D HN -0.106 nan 8.370 nan 0.000 0.518 411 P HA 0.048 nan 4.420 nan 0.000 0.245 411 P C 0.551 177.869 177.300 0.030 0.000 1.212 411 P CA 0.189 63.306 63.100 0.028 0.000 0.774 411 P CB 0.404 32.116 31.700 0.019 0.000 0.999 412 R N -0.743 119.775 120.500 0.030 0.000 2.437 412 R HA 0.227 4.567 4.340 0.000 0.000 0.257 412 R C 2.169 178.488 176.300 0.032 0.000 0.927 412 R CA -0.314 55.805 56.100 0.031 0.000 1.078 412 R CB -0.101 30.214 30.300 0.024 0.000 1.161 412 R HN 0.055 nan 8.270 nan 0.000 0.529 413 R N 1.655 122.171 120.500 0.027 0.000 2.119 413 R HA -0.188 4.152 4.340 0.000 0.000 0.246 413 R C 2.020 178.338 176.300 0.030 0.000 1.146 413 R CA 1.947 58.053 56.100 0.010 0.000 0.962 413 R CB -0.171 30.107 30.300 -0.035 0.000 0.863 413 R HN 0.213 nan 8.270 nan 0.000 0.442 414 A N -0.179 122.673 122.820 0.054 0.000 1.877 414 A HA -0.055 4.266 4.320 0.000 0.000 0.216 414 A C 2.376 180.011 177.584 0.085 0.000 1.186 414 A CA 1.659 53.748 52.037 0.088 0.000 0.620 414 A CB -1.314 17.756 19.000 0.116 0.000 0.822 414 A HN 0.574 nan 8.150 nan 0.000 0.443 415 G N -0.349 108.496 108.800 0.075 0.000 2.440 415 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 415 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 415 G C 1.670 176.591 174.900 0.036 0.000 1.154 415 G CA 1.184 46.316 45.100 0.053 0.000 0.767 415 G HN 0.572 nan 8.290 nan 0.000 0.552 416 K N -0.586 119.834 120.400 0.034 0.000 2.044 416 K HA -0.076 4.244 4.320 0.000 0.000 0.210 416 K C 2.684 179.309 176.600 0.042 0.000 1.049 416 K CA 1.406 57.709 56.287 0.026 0.000 0.927 416 K CB -0.213 32.300 32.500 0.022 0.000 0.713 416 K HN 0.167 nan 8.250 nan 0.000 0.443 417 M N 0.637 120.278 119.600 0.067 0.000 2.080 417 M HA -0.165 4.315 4.480 0.000 0.000 0.260 417 M C 2.232 178.587 176.300 0.092 0.000 1.068 417 M CA 1.615 56.983 55.300 0.112 0.000 1.109 417 M CB -0.900 31.761 32.600 0.102 0.000 1.342 417 M HN 0.179 nan 8.290 nan 0.000 0.405 418 L N -0.849 120.404 121.223 0.050 0.000 2.131 418 L HA -0.182 4.158 4.340 0.000 0.000 0.210 418 L C 2.323 179.200 176.870 0.011 0.000 1.092 418 L CA 0.892 55.740 54.840 0.014 0.000 0.759 418 L CB -0.436 41.604 42.059 -0.031 0.000 0.903 418 L HN 0.322 nan 8.230 nan 0.000 0.435 419 M N -0.766 118.841 119.600 0.012 0.000 2.686 419 M HA -0.073 4.407 4.480 0.000 0.000 0.246 419 M C 1.808 178.100 176.300 -0.014 0.000 1.096 419 M CA 1.196 56.494 55.300 -0.003 0.000 1.076 419 M CB -0.369 32.227 32.600 -0.007 0.000 1.504 419 M HN 0.354 nan 8.290 nan 0.000 0.524 420 T N -2.886 111.670 114.554 0.003 0.000 3.060 420 T HA 0.170 4.520 4.350 0.000 0.000 0.249 420 T C 1.507 176.222 174.700 0.024 0.000 1.079 420 T CA 0.013 62.096 62.100 -0.027 0.000 1.013 420 T CB -0.114 68.717 68.868 -0.062 0.000 0.975 420 T HN 0.311 nan 8.240 nan 0.000 0.518 421 L N 0.870 122.116 121.223 0.038 0.000 2.056 421 L HA 0.108 4.448 4.340 0.000 0.000 0.207 421 L C -0.466 176.413 176.870 0.015 0.000 1.078 421 L CA 0.940 55.803 54.840 0.039 0.000 0.749 421 L CB -1.351 40.724 42.059 0.026 0.000 0.901 421 L HN 0.184 nan 8.230 nan 0.000 0.433 422 P HA -0.227 nan 4.420 nan 0.000 0.216 422 P C 1.712 179.007 177.300 -0.009 0.000 1.150 422 P CA 1.242 64.338 63.100 -0.006 0.000 0.843 422 P CB 0.066 31.759 31.700 -0.012 0.000 0.787 423 L N -1.246 119.968 121.223 -0.016 0.000 2.093 423 L HA -0.076 4.265 4.340 0.000 0.000 0.208 423 L C 2.099 178.966 176.870 -0.005 0.000 1.085 423 L CA 1.570 56.398 54.840 -0.020 0.000 0.755 423 L CB -1.524 40.507 42.059 -0.046 0.000 0.904 423 L HN -0.125 nan 8.230 nan 0.000 0.435 424 L N -0.468 120.765 121.223 0.015 0.000 2.083 424 L HA -0.183 4.157 4.340 0.000 0.000 0.209 424 L C 2.719 179.590 176.870 0.001 0.000 1.083 424 L CA 1.762 56.618 54.840 0.027 0.000 0.752 424 L CB -0.651 41.443 42.059 0.058 0.000 0.899 424 L HN 0.291 nan 8.230 nan 0.000 0.433 425 R N -0.678 119.822 120.500 -0.001 0.000 2.062 425 R HA -0.177 4.163 4.340 0.000 0.000 0.231 425 R C 2.392 178.685 176.300 -0.012 0.000 1.136 425 R CA 1.934 58.029 56.100 -0.009 0.000 0.948 425 R CB -0.623 29.676 30.300 -0.002 0.000 0.845 425 R HN 0.562 nan 8.270 nan 0.000 0.430 426 Q N -0.712 119.084 119.800 -0.008 0.000 2.045 426 Q HA -0.196 4.145 4.340 0.000 0.000 0.206 426 Q C 1.595 177.591 176.000 -0.007 0.000 0.991 426 Q CA 2.619 58.419 55.803 -0.006 0.000 0.851 426 Q CB -0.232 28.502 28.738 -0.007 0.000 0.911 426 Q HN 0.417 nan 8.270 nan 0.000 0.418 427 T N -0.069 114.478 114.554 -0.011 0.000 2.737 427 T HA -0.159 4.192 4.350 0.000 0.000 0.265 427 T C 1.886 176.570 174.700 -0.026 0.000 1.038 427 T CA 1.302 63.394 62.100 -0.014 0.000 1.144 427 T CB -0.431 68.430 68.868 -0.012 0.000 0.866 427 T HN 0.406 nan 8.240 nan 0.000 0.434 428 S N 0.596 116.269 115.700 -0.044 0.000 2.372 428 S HA -0.217 4.253 4.470 0.000 0.000 0.227 428 S C 2.207 176.763 174.600 -0.074 0.000 1.044 428 S CA 2.283 60.428 58.200 -0.092 0.000 1.050 428 S CB -0.917 62.215 63.200 -0.112 0.000 0.901 428 S HN 0.504 nan 8.310 nan 0.000 0.447 429 T N 1.334 115.869 114.554 -0.032 0.000 2.759 429 T HA -0.057 4.293 4.350 0.000 0.000 0.269 429 T C 1.820 176.541 174.700 0.036 0.000 1.042 429 T CA 1.669 63.770 62.100 0.002 0.000 1.140 429 T CB -0.275 68.598 68.868 0.009 0.000 0.864 429 T HN 0.463 nan 8.240 nan 0.000 0.455 430 K N 0.943 121.362 120.400 0.032 0.000 2.002 430 K HA 0.001 4.321 4.320 0.000 0.000 0.209 430 K C 2.563 179.221 176.600 0.097 0.000 1.048 430 K CA 1.265 57.590 56.287 0.063 0.000 0.930 430 K CB -0.420 32.103 32.500 0.038 0.000 0.714 430 K HN 0.266 nan 8.250 nan 0.000 0.438 431 A N 0.643 123.490 122.820 0.044 0.000 1.873 431 A HA -0.206 4.114 4.320 0.000 0.000 0.218 431 A C 2.359 180.021 177.584 0.129 0.000 1.193 431 A CA 2.086 54.152 52.037 0.047 0.000 0.629 431 A CB -0.994 17.973 19.000 -0.054 0.000 0.826 431 A HN 0.111 nan 8.150 nan 0.000 0.447 432 V N -0.412 119.558 119.914 0.092 0.000 2.295 432 V HA -0.333 3.787 4.120 0.000 0.000 0.246 432 V C 2.671 179.021 176.094 0.427 0.000 1.049 432 V CA 2.379 64.826 62.300 0.244 0.000 1.024 432 V CB -0.966 30.975 31.823 0.197 0.000 0.648 432 V HN 0.658 nan 8.190 nan 0.000 0.447 433 Q N -0.627 119.340 119.800 0.277 0.000 1.948 433 Q HA -0.296 4.044 4.340 0.000 0.000 0.205 433 Q C 2.262 178.438 176.000 0.293 0.000 0.992 433 Q CA 2.367 58.321 55.803 0.253 0.000 0.849 433 Q CB -0.403 28.422 28.738 0.146 0.000 0.918 433 Q HN 0.772 nan 8.270 nan 0.000 0.421 434 H N -0.796 118.376 119.070 0.170 0.000 2.407 434 H HA -0.249 4.307 4.556 0.000 0.000 0.293 434 H C 1.618 177.054 175.328 0.180 0.000 1.122 434 H CA 2.114 58.249 56.048 0.144 0.000 1.232 434 H CB -0.157 29.675 29.762 0.118 0.000 1.361 434 H HN 0.298 nan 8.280 nan 0.000 0.498 435 F N -0.606 119.467 119.950 0.205 0.000 2.094 435 F HA -0.120 4.407 4.527 0.000 0.000 0.291 435 F C 1.699 177.516 175.800 0.029 0.000 1.109 435 F CA 1.174 59.234 58.000 0.101 0.000 1.221 435 F CB -0.748 38.294 39.000 0.071 0.000 1.014 435 F HN 0.128 nan 8.300 nan 0.000 0.473 436 Y N 0.283 120.673 120.300 0.150 0.000 2.256 436 Y HA -0.242 4.309 4.550 0.000 0.000 0.288 436 Y C 2.349 178.200 175.900 -0.082 0.000 1.155 436 Y CA 1.856 59.969 58.100 0.021 0.000 1.203 436 Y CB -1.217 37.316 38.460 0.122 0.000 0.980 436 Y HN 0.207 nan 8.280 nan 0.000 0.530 437 N N 0.552 119.297 118.700 0.076 0.000 2.223 437 N HA -0.151 4.589 4.740 0.000 0.000 0.185 437 N C 1.570 176.989 175.510 -0.152 0.000 1.016 437 N CA 1.536 54.558 53.050 -0.046 0.000 0.863 437 N CB -0.219 38.218 38.487 -0.084 0.000 0.983 437 N HN 0.514 nan 8.380 nan 0.000 0.429 438 I N -3.835 116.591 120.570 -0.240 0.000 3.860 438 I HA 0.179 4.350 4.170 0.000 0.000 0.319 438 I C 1.233 177.196 176.117 -0.256 0.000 1.279 438 I CA 0.140 61.294 61.300 -0.244 0.000 1.220 438 I CB 0.089 37.946 38.000 -0.239 0.000 1.027 438 I HN -0.103 nan 8.210 nan 0.000 0.428 439 K N 1.872 122.072 120.400 -0.333 0.000 2.097 439 K HA 0.033 4.354 4.320 0.000 0.000 0.205 439 K C 2.080 178.602 176.600 -0.131 0.000 1.050 439 K CA 1.241 57.365 56.287 -0.272 0.000 0.938 439 K CB -0.314 32.001 32.500 -0.309 0.000 0.718 439 K HN 0.459 nan 8.250 nan 0.000 0.442 440 L N 0.732 121.901 121.223 -0.091 0.000 2.005 440 L HA -0.121 4.219 4.340 0.000 0.000 0.207 440 L C 2.189 179.030 176.870 -0.048 0.000 1.072 440 L CA 1.167 55.978 54.840 -0.047 0.000 0.744 440 L CB -0.468 41.575 42.059 -0.025 0.000 0.895 440 L HN 0.194 nan 8.230 nan 0.000 0.433 441 E N 0.587 120.748 120.200 -0.065 0.000 2.331 441 E HA -0.140 4.210 4.350 0.000 0.000 0.199 441 E C 1.102 177.679 176.600 -0.039 0.000 1.008 441 E CA 0.546 56.915 56.400 -0.051 0.000 0.843 441 E CB -0.300 29.360 29.700 -0.067 0.000 0.761 441 E HN 0.574 nan 8.360 nan 0.000 0.507 442 G N 2.342 111.110 108.800 -0.053 0.000 2.318 442 G HA2 -0.315 3.645 3.960 0.000 0.000 0.272 442 G HA3 -0.315 3.645 3.960 0.000 0.000 0.272 442 G C 0.582 175.484 174.900 0.005 0.000 0.845 442 G CA 0.863 45.944 45.100 -0.033 0.000 1.153 442 G HN 0.294 nan 8.290 nan 0.000 0.460 443 K N -0.539 119.861 120.400 0.000 0.000 2.379 443 K HA 0.155 4.475 4.320 0.000 0.000 0.194 443 K C 2.331 178.972 176.600 0.068 0.000 1.031 443 K CA 0.461 56.771 56.287 0.039 0.000 1.037 443 K CB 0.389 32.896 32.500 0.011 0.000 0.824 443 K HN 0.381 nan 8.250 nan 0.000 0.516 444 V N 2.496 122.424 119.914 0.023 0.000 2.270 444 V HA -0.147 3.973 4.120 0.000 0.000 0.245 444 V C -0.940 175.215 176.094 0.102 0.000 1.043 444 V CA 1.701 64.018 62.300 0.028 0.000 1.014 444 V CB -1.055 30.752 31.823 -0.027 0.000 0.645 444 V HN 0.191 nan 8.190 nan 0.000 0.447 445 P HA -0.145 nan 4.420 nan 0.000 0.222 445 P C 1.839 179.204 177.300 0.108 0.000 1.147 445 P CA 1.490 64.634 63.100 0.073 0.000 0.790 445 P CB -0.066 31.653 31.700 0.033 0.000 0.780 446 M N -0.323 119.372 119.600 0.159 0.000 2.139 446 M HA -0.198 4.282 4.480 0.000 0.000 0.260 446 M C 2.491 179.057 176.300 0.444 0.000 1.078 446 M CA 2.127 57.599 55.300 0.286 0.000 1.106 446 M CB -1.815 30.994 32.600 0.349 0.000 1.275 446 M HN 0.103 nan 8.290 nan 0.000 0.425 447 H N 0.480 119.727 119.070 0.295 0.000 2.400 447 H HA -0.206 4.350 4.556 0.000 0.000 0.295 447 H C 1.890 177.344 175.328 0.210 0.000 1.118 447 H CA 2.366 58.564 56.048 0.250 0.000 1.256 447 H CB 0.049 29.865 29.762 0.090 0.000 1.365 447 H HN 0.311 nan 8.280 nan 0.000 0.502 448 K N -0.085 120.476 120.400 0.270 0.000 2.057 448 K HA -0.082 4.238 4.320 0.000 0.000 0.206 448 K C 2.292 178.906 176.600 0.023 0.000 1.050 448 K CA 1.457 57.825 56.287 0.135 0.000 0.935 448 K CB 0.018 32.596 32.500 0.130 0.000 0.715 448 K HN 0.340 nan 8.250 nan 0.000 0.439 449 L N -0.325 120.897 121.223 -0.001 0.000 2.156 449 L HA -0.110 4.230 4.340 0.000 0.000 0.208 449 L C 2.060 178.811 176.870 -0.199 0.000 1.095 449 L CA 0.908 55.673 54.840 -0.126 0.000 0.770 449 L CB -0.349 41.587 42.059 -0.205 0.000 0.914 449 L HN 0.081 nan 8.230 nan 0.000 0.439 450 F N -0.005 119.896 119.950 -0.080 0.000 2.146 450 F HA -0.205 4.322 4.527 0.000 0.000 0.298 450 F C 2.350 178.068 175.800 -0.137 0.000 1.096 450 F CA 1.244 59.183 58.000 -0.102 0.000 1.275 450 F CB -0.515 38.420 39.000 -0.109 0.000 1.008 450 F HN -0.097 nan 8.300 nan 0.000 0.480 451 L N -0.134 121.063 121.223 -0.042 0.000 1.990 451 L HA -0.268 4.072 4.340 0.000 0.000 0.213 451 L C 2.426 179.272 176.870 -0.040 0.000 1.072 451 L CA 1.705 56.491 54.840 -0.091 0.000 0.755 451 L CB -0.560 41.414 42.059 -0.142 0.000 0.889 451 L HN 0.201 nan 8.230 nan 0.000 0.432 452 E N -0.825 119.350 120.200 -0.041 0.000 2.047 452 E HA -0.229 4.122 4.350 0.000 0.000 0.191 452 E C 2.316 178.893 176.600 -0.038 0.000 0.987 452 E CA 1.161 57.540 56.400 -0.035 0.000 0.799 452 E CB -0.048 29.629 29.700 -0.038 0.000 0.752 452 E HN 0.374 nan 8.360 nan 0.000 0.449 453 M N 0.468 120.034 119.600 -0.057 0.000 2.067 453 M HA -0.151 4.329 4.480 0.000 0.000 0.260 453 M C 2.425 178.712 176.300 -0.022 0.000 1.069 453 M CA 1.396 56.663 55.300 -0.055 0.000 1.117 453 M CB -0.909 31.630 32.600 -0.102 0.000 1.334 453 M HN 0.166 nan 8.290 nan 0.000 0.407 454 L N -0.578 120.646 121.223 0.000 0.000 2.549 454 L HA -0.136 4.204 4.340 0.000 0.000 0.230 454 L C 0.772 177.644 176.870 0.005 0.000 1.162 454 L CA 0.528 55.377 54.840 0.016 0.000 0.834 454 L CB -0.378 41.704 42.059 0.038 0.000 0.947 454 L HN 0.362 nan 8.230 nan 0.000 0.452 455 E N 0.000 120.198 120.200 -0.004 0.000 2.725 455 E HA 0.000 4.350 4.350 0.000 0.000 0.291 455 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 455 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440