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 3g4i_1_B DATA FIRST_RESID 253 DATA SEQUENCE EQEDVLAKEL EDVNKWGLHV FRIAELSGNR PLTVIMHTIF QERDLLKTFK DATA SEQUENCE IPVDTLITYL MTLEDHYHAD VAYHNNIHAA DVVQSTHVLL STPALEAVFT DATA SEQUENCE DLEILAAIFA SAIHDVDHPG VSNQFLINTN SELALMYNDS SVLENHHLAV DATA SEQUENCE GFKLLQEENC DIFQNLTKKQ RQSLRKMVID IVLATDMSKH MNLLADLKTM DATA SEQUENCE VETKKVTSSG VLLLDNYSDR IQVLQNMVHC ADLSNPTKPL QLYRQWTDRI DATA SEQUENCE MEEFFRQGDR ERERGMEISP MCDKHNASVE KSQVGFIDYI VHPLWETWAD DATA SEQUENCE LVHPDAQDIL DTLEDNREWY QSTIPQ 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 253 E HA 0.000 nan 4.350 nan 0.000 0.291 253 E C 0.000 176.601 176.600 0.002 0.000 1.382 253 E CA 0.000 56.401 56.400 0.001 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 254 Q N 1.026 120.826 119.800 0.000 0.000 2.424 254 Q HA 0.110 4.572 4.340 0.202 0.000 0.204 254 Q C 1.773 177.774 176.000 0.003 0.000 0.933 254 Q CA 0.756 56.560 55.803 0.001 0.000 0.929 254 Q CB 0.413 29.150 28.738 -0.002 0.000 1.037 254 Q HN 0.340 nan 8.270 nan 0.000 0.511 255 E N 1.406 121.607 120.200 0.002 0.000 2.160 255 E HA -0.233 4.239 4.350 0.202 0.000 0.195 255 E C 0.655 177.261 176.600 0.009 0.000 0.991 255 E CA 1.210 57.613 56.400 0.005 0.000 0.810 255 E CB 0.259 29.961 29.700 0.004 0.000 0.742 255 E HN 0.304 nan 8.360 nan 0.000 0.466 256 D N -0.339 120.066 120.400 0.009 0.000 2.149 256 D HA -0.116 4.645 4.640 0.202 0.000 0.201 256 D C 1.985 178.293 176.300 0.014 0.000 0.972 256 D CA 0.805 54.812 54.000 0.011 0.000 0.835 256 D CB -0.068 40.738 40.800 0.010 0.000 0.966 256 D HN 0.101 nan 8.370 nan 0.000 0.476 257 V N 0.919 120.841 119.914 0.012 0.000 2.379 257 V HA -0.161 4.081 4.120 0.202 0.000 0.245 257 V C 2.363 178.470 176.094 0.021 0.000 1.044 257 V CA 0.826 63.136 62.300 0.016 0.000 1.036 257 V CB -0.413 31.418 31.823 0.012 0.000 0.664 257 V HN 0.128 nan 8.190 nan 0.000 0.453 258 L N 1.341 122.573 121.223 0.016 0.000 1.989 258 L HA -0.106 4.355 4.340 0.202 0.000 0.211 258 L C 2.538 179.420 176.870 0.020 0.000 1.071 258 L CA 2.459 57.309 54.840 0.017 0.000 0.749 258 L CB -1.135 40.931 42.059 0.011 0.000 0.890 258 L HN 0.225 nan 8.230 nan 0.000 0.431 259 A N -0.836 121.996 122.820 0.020 0.000 1.958 259 A HA -0.312 4.130 4.320 0.202 0.000 0.221 259 A C 2.367 179.963 177.584 0.021 0.000 1.178 259 A CA 2.332 54.382 52.037 0.022 0.000 0.642 259 A CB -0.604 18.409 19.000 0.022 0.000 0.816 259 A HN 0.546 nan 8.150 nan 0.000 0.453 260 K N -0.727 119.686 120.400 0.022 0.000 2.025 260 K HA -0.094 4.347 4.320 0.202 0.000 0.207 260 K C 2.078 178.694 176.600 0.026 0.000 1.049 260 K CA 1.275 57.576 56.287 0.024 0.000 0.933 260 K CB -0.105 32.412 32.500 0.027 0.000 0.714 260 K HN 0.381 nan 8.250 nan 0.000 0.438 261 E N 0.916 121.137 120.200 0.035 0.000 2.085 261 E HA -0.182 4.289 4.350 0.202 0.000 0.194 261 E C 1.930 178.534 176.600 0.006 0.000 0.994 261 E CA 1.079 57.502 56.400 0.037 0.000 0.801 261 E CB -0.176 29.559 29.700 0.059 0.000 0.743 261 E HN 0.316 nan 8.360 nan 0.000 0.453 262 L N 0.905 122.134 121.223 0.010 0.000 2.549 262 L HA -0.116 4.346 4.340 0.202 0.000 0.229 262 L C 1.985 178.860 176.870 0.008 0.000 1.158 262 L CA 0.571 55.414 54.840 0.006 0.000 0.842 262 L CB -0.240 41.827 42.059 0.013 0.000 0.952 262 L HN 0.077 nan 8.230 nan 0.000 0.452 263 E N -0.159 120.047 120.200 0.009 0.000 2.347 263 E HA -0.157 4.314 4.350 0.202 0.000 0.196 263 E C 0.690 177.295 176.600 0.008 0.000 1.008 263 E CA 0.558 56.966 56.400 0.012 0.000 0.852 263 E CB 0.110 29.818 29.700 0.013 0.000 0.783 263 E HN 0.462 nan 8.360 nan 0.000 0.505 264 D N 0.007 120.399 120.400 -0.013 0.000 2.328 264 D HA -0.013 4.748 4.640 0.202 0.000 0.221 264 D C 1.420 177.720 176.300 0.001 0.000 1.072 264 D CA 0.125 54.108 54.000 -0.028 0.000 0.850 264 D CB 0.561 41.297 40.800 -0.107 0.000 0.922 264 D HN 0.003 nan 8.370 nan 0.000 0.516 265 V N 1.294 121.225 119.914 0.028 0.000 2.720 265 V HA -0.188 4.053 4.120 0.202 0.000 0.256 265 V C 1.512 177.712 176.094 0.177 0.000 1.082 265 V CA 1.181 63.521 62.300 0.066 0.000 1.101 265 V CB -0.328 31.516 31.823 0.036 0.000 0.693 265 V HN 0.236 nan 8.190 nan 0.000 0.479 266 N N 0.085 118.877 118.700 0.153 0.000 2.322 266 N HA 0.077 4.939 4.740 0.202 0.000 0.194 266 N C 0.289 175.857 175.510 0.096 0.000 1.126 266 N CA 0.291 53.424 53.050 0.137 0.000 0.845 266 N CB 0.223 38.771 38.487 0.102 0.000 0.976 266 N HN 0.553 nan 8.380 nan 0.000 0.475 267 K N -0.199 120.257 120.400 0.093 0.000 2.221 267 K HA 0.181 4.622 4.320 0.202 0.000 0.258 267 K C -0.585 176.103 176.600 0.146 0.000 0.944 267 K CA -0.690 55.659 56.287 0.104 0.000 0.823 267 K CB 1.935 34.462 32.500 0.044 0.000 1.113 267 K HN 0.068 nan 8.250 nan 0.000 0.431 268 W N 2.439 123.724 121.300 -0.025 0.000 2.469 268 W HA 0.075 4.857 4.660 0.204 0.000 0.321 268 W C 0.391 176.891 176.519 -0.031 0.000 1.415 268 W CA 1.319 58.646 57.345 -0.030 0.000 1.308 268 W CB 0.479 29.912 29.460 -0.045 0.000 1.368 268 W HN 1.014 nan 8.180 nan 0.000 0.546 269 G N 4.457 113.142 108.800 -0.191 0.000 2.141 269 G HA2 -0.271 3.811 3.960 0.202 0.000 0.164 269 G HA3 -0.271 3.811 3.960 0.202 0.000 0.164 269 G C -0.444 174.385 174.900 -0.118 0.000 1.009 269 G CA -0.359 44.675 45.100 -0.110 0.000 0.677 269 G HN 0.561 nan 8.290 nan 0.000 0.508 270 L N 1.324 122.458 121.223 -0.149 0.000 2.573 270 L HA 0.253 4.715 4.340 0.202 0.000 0.290 270 L C 0.941 177.759 176.870 -0.088 0.000 1.247 270 L CA 0.545 55.284 54.840 -0.169 0.000 0.876 270 L CB -0.019 41.973 42.059 -0.112 0.000 1.123 270 L HN 0.369 nan 8.230 nan 0.000 0.505 271 H N 4.276 123.333 119.070 -0.021 0.000 2.998 271 H HA 0.077 4.754 4.556 0.202 0.000 0.241 271 H C 1.131 176.434 175.328 -0.043 0.000 1.852 271 H CA -0.064 55.980 56.048 -0.007 0.000 1.419 271 H CB 0.504 30.269 29.762 0.005 0.000 1.793 271 H HN 0.625 nan 8.280 nan 0.000 0.553 272 V N 1.956 121.860 119.914 -0.016 0.000 2.427 272 V HA -0.265 3.976 4.120 0.202 0.000 0.248 272 V C 1.482 177.432 176.094 -0.239 0.000 1.051 272 V CA 1.720 63.916 62.300 -0.173 0.000 1.048 272 V CB -0.429 31.238 31.823 -0.261 0.000 0.666 272 V HN 0.539 nan 8.190 nan 0.000 0.456 273 F N 1.306 121.213 119.950 -0.072 0.000 2.134 273 F HA -0.092 4.555 4.527 0.201 0.000 0.299 273 F C 2.878 178.629 175.800 -0.082 0.000 1.097 273 F CA 2.314 60.238 58.000 -0.127 0.000 1.264 273 F CB -1.295 37.578 39.000 -0.211 0.000 1.001 273 F HN 0.251 nan 8.300 nan 0.000 0.479 274 R N 0.771 121.340 120.500 0.115 0.000 2.081 274 R HA -0.093 4.368 4.340 0.202 0.000 0.235 274 R C 2.098 178.417 176.300 0.033 0.000 1.131 274 R CA 1.923 58.056 56.100 0.055 0.000 0.960 274 R CB -1.935 28.393 30.300 0.046 0.000 0.856 274 R HN 0.428 nan 8.270 nan 0.000 0.436 275 I N 0.755 121.339 120.570 0.023 0.000 2.264 275 I HA -0.246 4.045 4.170 0.202 0.000 0.248 275 I C 3.079 179.184 176.117 -0.020 0.000 1.111 275 I CA 1.302 62.600 61.300 -0.004 0.000 1.382 275 I CB -0.322 37.665 38.000 -0.022 0.000 1.060 275 I HN 0.487 nan 8.210 nan 0.000 0.418 276 A N 0.453 123.254 122.820 -0.031 0.000 1.908 276 A HA -0.245 4.197 4.320 0.202 0.000 0.218 276 A C 2.207 179.785 177.584 -0.011 0.000 1.181 276 A CA 1.847 53.865 52.037 -0.031 0.000 0.627 276 A CB -0.577 18.406 19.000 -0.029 0.000 0.818 276 A HN 0.456 nan 8.150 nan 0.000 0.445 277 E N -0.249 119.954 120.200 0.004 0.000 2.028 277 E HA -0.132 4.339 4.350 0.202 0.000 0.191 277 E C 1.938 178.534 176.600 -0.006 0.000 0.988 277 E CA 1.262 57.662 56.400 -0.000 0.000 0.799 277 E CB -0.308 29.393 29.700 0.001 0.000 0.755 277 E HN 0.609 nan 8.360 nan 0.000 0.447 278 L N 1.018 122.240 121.223 -0.003 0.000 2.201 278 L HA -0.119 4.342 4.340 0.202 0.000 0.212 278 L C 2.428 179.292 176.870 -0.009 0.000 1.105 278 L CA 1.105 55.942 54.840 -0.004 0.000 0.775 278 L CB -0.277 41.784 42.059 0.003 0.000 0.913 278 L HN 0.156 nan 8.230 nan 0.000 0.440 279 S N -0.768 114.924 115.700 -0.013 0.000 2.593 279 S HA 0.182 4.774 4.470 0.202 0.000 0.217 279 S C 1.357 175.944 174.600 -0.023 0.000 0.966 279 S CA 0.223 58.411 58.200 -0.019 0.000 0.914 279 S CB 0.211 63.396 63.200 -0.025 0.000 0.776 279 S HN 0.477 nan 8.310 nan 0.000 0.523 280 G N 2.065 110.853 108.800 -0.019 0.000 2.289 280 G HA2 -0.296 3.786 3.960 0.202 0.000 0.280 280 G HA3 -0.296 3.786 3.960 0.202 0.000 0.280 280 G C 0.140 175.027 174.900 -0.022 0.000 1.089 280 G CA -0.015 45.073 45.100 -0.019 0.000 0.939 280 G HN 0.881 nan 8.290 nan 0.000 0.499 281 N N -1.177 117.510 118.700 -0.021 0.000 2.740 281 N HA -0.191 4.671 4.740 0.202 0.000 0.248 281 N C 0.825 176.314 175.510 -0.035 0.000 1.062 281 N CA 1.578 54.613 53.050 -0.024 0.000 0.704 281 N CB -0.412 38.065 38.487 -0.016 0.000 0.968 281 N HN 0.769 nan 8.380 nan 0.000 0.547 282 R N -0.390 120.086 120.500 -0.041 0.000 2.776 282 R HA 0.200 4.662 4.340 0.202 0.000 0.391 282 R C -1.715 174.549 176.300 -0.061 0.000 1.116 282 R CA -0.884 55.185 56.100 -0.052 0.000 1.056 282 R CB 0.830 31.101 30.300 -0.048 0.000 1.369 282 R HN 0.329 nan 8.270 nan 0.000 0.590 283 P HA -0.160 nan 4.420 nan 0.000 0.216 283 P C 1.416 178.657 177.300 -0.099 0.000 1.153 283 P CA 0.691 63.739 63.100 -0.086 0.000 0.848 283 P CB 0.355 31.989 31.700 -0.110 0.000 0.787 284 L N -0.101 121.046 121.223 -0.127 0.000 2.056 284 L HA -0.078 4.383 4.340 0.202 0.000 0.207 284 L C 2.261 179.077 176.870 -0.091 0.000 1.078 284 L CA 2.233 56.990 54.840 -0.138 0.000 0.749 284 L CB -1.682 40.257 42.059 -0.200 0.000 0.901 284 L HN -0.085 nan 8.230 nan 0.000 0.433 285 T N -1.178 113.328 114.554 -0.080 0.000 2.701 285 T HA -0.156 4.316 4.350 0.202 0.000 0.263 285 T C 1.955 176.636 174.700 -0.031 0.000 1.040 285 T CA 1.705 63.766 62.100 -0.066 0.000 1.147 285 T CB -0.403 68.421 68.868 -0.073 0.000 0.865 285 T HN 0.175 nan 8.240 nan 0.000 0.426 286 V N 1.362 121.260 119.914 -0.028 0.000 2.287 286 V HA -0.149 4.093 4.120 0.202 0.000 0.248 286 V C 2.406 178.518 176.094 0.029 0.000 1.053 286 V CA 1.581 63.888 62.300 0.011 0.000 1.027 286 V CB -0.569 31.250 31.823 -0.007 0.000 0.646 286 V HN 0.469 nan 8.190 nan 0.000 0.447 287 I N -1.130 119.431 120.570 -0.014 0.000 2.252 287 I HA -0.252 4.040 4.170 0.202 0.000 0.245 287 I C 2.569 178.681 176.117 -0.010 0.000 1.102 287 I CA 1.334 62.618 61.300 -0.027 0.000 1.385 287 I CB -0.330 37.635 38.000 -0.058 0.000 1.064 287 I HN 0.264 nan 8.210 nan 0.000 0.414 288 M N -0.225 119.373 119.600 -0.003 0.000 2.086 288 M HA -0.260 4.341 4.480 0.202 0.000 0.261 288 M C 2.485 178.809 176.300 0.039 0.000 1.067 288 M CA 1.935 57.248 55.300 0.023 0.000 1.116 288 M CB -1.441 31.118 32.600 -0.068 0.000 1.348 288 M HN 0.302 nan 8.290 nan 0.000 0.407 289 H N 0.344 119.364 119.070 -0.083 0.000 2.319 289 H HA -0.108 4.569 4.556 0.202 0.000 0.299 289 H C 1.772 177.125 175.328 0.041 0.000 1.092 289 H CA 2.650 58.670 56.048 -0.047 0.000 1.302 289 H CB -0.213 29.519 29.762 -0.051 0.000 1.373 289 H HN 0.283 nan 8.280 nan 0.000 0.497 290 T N 0.622 115.155 114.554 -0.034 0.000 2.684 290 T HA -0.131 4.340 4.350 0.202 0.000 0.267 290 T C 2.258 176.904 174.700 -0.090 0.000 1.036 290 T CA 1.686 63.732 62.100 -0.090 0.000 1.148 290 T CB -0.306 68.545 68.868 -0.028 0.000 0.863 290 T HN 0.291 nan 8.240 nan 0.000 0.436 291 I N -0.012 120.516 120.570 -0.070 0.000 2.226 291 I HA -0.132 4.160 4.170 0.202 0.000 0.245 291 I C 2.073 178.207 176.117 0.028 0.000 1.100 291 I CA 1.287 62.495 61.300 -0.153 0.000 1.374 291 I CB -0.367 37.486 38.000 -0.244 0.000 1.057 291 I HN 0.124 nan 8.210 nan 0.000 0.413 292 F N 0.994 120.886 119.950 -0.097 0.000 2.126 292 F HA -0.242 4.407 4.527 0.203 0.000 0.299 292 F C 2.752 178.513 175.800 -0.066 0.000 1.096 292 F CA 1.374 59.353 58.000 -0.035 0.000 1.255 292 F CB -0.724 38.278 39.000 0.002 0.000 0.997 292 F HN 0.098 nan 8.300 nan 0.000 0.479 293 Q N -0.064 119.746 119.800 0.018 0.000 2.050 293 Q HA -0.229 4.233 4.340 0.202 0.000 0.202 293 Q C 2.216 178.203 176.000 -0.021 0.000 0.980 293 Q CA 1.620 57.387 55.803 -0.060 0.000 0.840 293 Q CB -0.640 27.978 28.738 -0.201 0.000 0.898 293 Q HN 0.400 nan 8.270 nan 0.000 0.424 294 E N 0.963 121.149 120.200 -0.022 0.000 2.085 294 E HA -0.144 4.328 4.350 0.202 0.000 0.194 294 E C 1.468 178.090 176.600 0.035 0.000 0.994 294 E CA 1.201 57.607 56.400 0.011 0.000 0.801 294 E CB 0.078 29.787 29.700 0.015 0.000 0.743 294 E HN 0.174 nan 8.360 nan 0.000 0.453 295 R N -0.127 120.388 120.500 0.025 0.000 2.317 295 R HA 0.052 4.514 4.340 0.202 0.000 0.208 295 R C 0.009 176.310 176.300 0.003 0.000 0.914 295 R CA 0.630 56.745 56.100 0.025 0.000 1.060 295 R CB 0.200 30.508 30.300 0.012 0.000 1.015 295 R HN 0.093 nan 8.270 nan 0.000 0.498 296 D N 0.220 120.624 120.400 0.007 0.000 2.870 296 D HA -0.172 4.589 4.640 0.202 0.000 0.228 296 D C 0.478 176.785 176.300 0.012 0.000 1.147 296 D CA 0.435 54.440 54.000 0.009 0.000 0.757 296 D CB -1.040 39.757 40.800 -0.005 0.000 1.091 296 D HN 0.251 nan 8.370 nan 0.000 0.429 297 L N -0.742 120.496 121.223 0.025 0.000 2.217 297 L HA -0.076 4.385 4.340 0.202 0.000 0.211 297 L C 2.338 179.341 176.870 0.221 0.000 1.107 297 L CA 0.452 55.340 54.840 0.080 0.000 0.783 297 L CB -0.233 41.688 42.059 -0.229 0.000 0.919 297 L HN 0.188 nan 8.230 nan 0.000 0.442 298 L N -0.174 121.179 121.223 0.215 0.000 2.017 298 L HA -0.205 4.257 4.340 0.202 0.000 0.208 298 L C 2.564 179.513 176.870 0.131 0.000 1.073 298 L CA 1.754 56.721 54.840 0.212 0.000 0.745 298 L CB -0.593 41.573 42.059 0.178 0.000 0.894 298 L HN 0.099 nan 8.230 nan 0.000 0.432 299 K N -0.945 119.495 120.400 0.067 0.000 2.025 299 K HA -0.092 4.349 4.320 0.202 0.000 0.207 299 K C 2.121 178.697 176.600 -0.040 0.000 1.049 299 K CA 1.727 58.025 56.287 0.018 0.000 0.933 299 K CB -0.467 32.034 32.500 0.001 0.000 0.714 299 K HN 0.264 nan 8.250 nan 0.000 0.438 300 T N 0.888 115.373 114.554 -0.116 0.000 2.665 300 T HA -0.148 4.324 4.350 0.202 0.000 0.268 300 T C 1.157 175.580 174.700 -0.462 0.000 1.035 300 T CA 1.482 63.371 62.100 -0.351 0.000 1.151 300 T CB -0.186 68.363 68.868 -0.532 0.000 0.862 300 T HN 0.092 nan 8.240 nan 0.000 0.438 301 F N 0.740 120.715 119.950 0.043 0.000 2.639 301 F HA 0.406 5.056 4.527 0.205 0.000 0.302 301 F C 0.779 176.619 175.800 0.067 0.000 1.097 301 F CA -0.736 57.300 58.000 0.061 0.000 1.294 301 F CB -0.277 38.777 39.000 0.090 0.000 1.027 301 F HN -0.066 nan 8.300 nan 0.000 0.550 302 K N 1.012 121.505 120.400 0.154 0.000 3.156 302 K HA -0.211 4.230 4.320 0.202 0.000 0.266 302 K C -0.415 176.263 176.600 0.129 0.000 0.966 302 K CA 0.321 56.676 56.287 0.114 0.000 0.719 302 K CB -1.797 30.756 32.500 0.087 0.000 1.333 302 K HN 0.343 nan 8.250 nan 0.000 0.468 303 I N 1.528 122.193 120.570 0.158 0.000 2.337 303 I HA 0.145 4.436 4.170 0.202 0.000 0.291 303 I C -1.848 174.325 176.117 0.095 0.000 1.046 303 I CA -2.353 59.023 61.300 0.128 0.000 1.324 303 I CB 0.492 38.598 38.000 0.176 0.000 1.409 303 I HN -0.123 nan 8.210 nan 0.000 0.494 304 P HA -0.042 nan 4.420 nan 0.000 0.267 304 P C 0.854 178.185 177.300 0.052 0.000 1.205 304 P CA 0.020 63.151 63.100 0.051 0.000 0.765 304 P CB 1.081 32.801 31.700 0.033 0.000 0.828 305 V N 3.546 123.498 119.914 0.064 0.000 2.407 305 V HA -0.237 4.005 4.120 0.202 0.000 0.248 305 V C 1.724 177.835 176.094 0.029 0.000 1.055 305 V CA 2.610 64.954 62.300 0.074 0.000 1.049 305 V CB -0.882 31.001 31.823 0.099 0.000 0.662 305 V HN 0.660 nan 8.190 nan 0.000 0.455 306 D N -1.186 119.224 120.400 0.017 0.000 2.117 306 D HA -0.197 4.565 4.640 0.202 0.000 0.197 306 D C 1.952 178.254 176.300 0.003 0.000 0.987 306 D CA 2.055 56.055 54.000 0.001 0.000 0.829 306 D CB -0.948 39.855 40.800 0.005 0.000 0.961 306 D HN 0.483 nan 8.370 nan 0.000 0.460 307 T N 1.103 115.664 114.554 0.010 0.000 2.746 307 T HA -0.108 4.363 4.350 0.202 0.000 0.267 307 T C 1.967 176.673 174.700 0.009 0.000 1.039 307 T CA 1.013 63.118 62.100 0.009 0.000 1.142 307 T CB -0.420 68.446 68.868 -0.003 0.000 0.866 307 T HN 0.071 nan 8.240 nan 0.000 0.444 308 L N 1.169 122.388 121.223 -0.006 0.000 2.012 308 L HA -0.066 4.395 4.340 0.202 0.000 0.210 308 L C 2.053 178.914 176.870 -0.015 0.000 1.073 308 L CA 1.654 56.476 54.840 -0.031 0.000 0.748 308 L CB -0.649 41.385 42.059 -0.043 0.000 0.891 308 L HN 0.151 nan 8.230 nan 0.000 0.431 309 I N -0.783 119.768 120.570 -0.032 0.000 2.252 309 I HA -0.216 4.076 4.170 0.202 0.000 0.245 309 I C 2.375 178.470 176.117 -0.036 0.000 1.102 309 I CA 1.515 62.775 61.300 -0.067 0.000 1.385 309 I CB -1.930 36.002 38.000 -0.114 0.000 1.064 309 I HN 0.294 nan 8.210 nan 0.000 0.414 310 T N 0.432 114.982 114.554 -0.007 0.000 2.708 310 T HA -0.244 4.227 4.350 0.202 0.000 0.266 310 T C 1.891 176.603 174.700 0.020 0.000 1.037 310 T CA 1.556 63.660 62.100 0.006 0.000 1.146 310 T CB -0.562 68.319 68.868 0.022 0.000 0.865 310 T HN 0.312 nan 8.240 nan 0.000 0.435 311 Y N 1.635 121.905 120.300 -0.050 0.000 2.145 311 Y HA -0.052 4.621 4.550 0.205 0.000 0.286 311 Y C 2.026 177.906 175.900 -0.034 0.000 1.145 311 Y CA 1.108 59.182 58.100 -0.043 0.000 1.148 311 Y CB -0.495 37.921 38.460 -0.074 0.000 0.981 311 Y HN 0.110 nan 8.280 nan 0.000 0.507 312 L N -0.616 120.576 121.223 -0.053 0.000 2.046 312 L HA -0.275 4.186 4.340 0.202 0.000 0.208 312 L C 2.524 179.305 176.870 -0.149 0.000 1.077 312 L CA 1.668 56.435 54.840 -0.121 0.000 0.747 312 L CB -0.494 41.525 42.059 -0.067 0.000 0.896 312 L HN 0.333 nan 8.230 nan 0.000 0.432 313 M N -1.121 118.415 119.600 -0.106 0.000 2.117 313 M HA -0.176 4.425 4.480 0.202 0.000 0.262 313 M C 2.273 178.532 176.300 -0.070 0.000 1.065 313 M CA 1.853 57.107 55.300 -0.077 0.000 1.114 313 M CB -0.600 31.967 32.600 -0.055 0.000 1.361 313 M HN 0.222 nan 8.290 nan 0.000 0.408 314 T N 1.210 115.702 114.554 -0.104 0.000 2.708 314 T HA -0.145 4.327 4.350 0.202 0.000 0.266 314 T C 1.695 176.373 174.700 -0.036 0.000 1.037 314 T CA 1.274 63.342 62.100 -0.053 0.000 1.146 314 T CB -0.380 68.425 68.868 -0.105 0.000 0.865 314 T HN 0.230 nan 8.240 nan 0.000 0.435 315 L N 1.469 122.500 121.223 -0.321 0.000 1.990 315 L HA -0.103 4.358 4.340 0.202 0.000 0.213 315 L C 2.456 179.368 176.870 0.070 0.000 1.072 315 L CA 2.089 56.779 54.840 -0.250 0.000 0.755 315 L CB -0.768 41.017 42.059 -0.457 0.000 0.889 315 L HN 0.293 nan 8.230 nan 0.000 0.432 316 E N -0.924 119.300 120.200 0.039 0.000 2.118 316 E HA -0.263 4.209 4.350 0.202 0.000 0.195 316 E C 1.699 178.382 176.600 0.139 0.000 0.992 316 E CA 1.491 57.953 56.400 0.103 0.000 0.804 316 E CB -0.080 29.608 29.700 -0.019 0.000 0.741 316 E HN 0.554 nan 8.360 nan 0.000 0.458 317 D N -0.619 119.823 120.400 0.069 0.000 2.263 317 D HA -0.130 4.631 4.640 0.202 0.000 0.208 317 D C 0.987 177.237 176.300 -0.083 0.000 0.971 317 D CA 1.032 55.025 54.000 -0.012 0.000 0.867 317 D CB -0.143 40.620 40.800 -0.063 0.000 0.929 317 D HN 0.392 nan 8.370 nan 0.000 0.492 318 H N -1.859 117.233 119.070 0.037 0.000 2.539 318 H HA 0.145 4.802 4.556 0.170 0.000 0.269 318 H C -0.342 175.015 175.328 0.050 0.000 0.980 318 H CA -0.099 55.963 56.048 0.023 0.000 1.152 318 H CB -0.042 29.689 29.762 -0.052 0.000 1.407 318 H HN 0.093 nan 8.280 nan 0.000 0.564 319 Y N 0.790 121.182 120.300 0.153 0.000 2.304 319 Y HA 0.119 4.808 4.550 0.232 0.000 0.328 319 Y C 0.603 176.643 175.900 0.234 0.000 1.123 319 Y CA -0.379 57.823 58.100 0.170 0.000 1.218 319 Y CB 0.495 38.988 38.460 0.056 0.000 1.207 319 Y HN 0.249 nan 8.280 nan 0.000 0.495 320 H N 2.229 121.409 119.070 0.183 0.000 2.742 320 H HA 0.222 4.835 4.556 0.095 0.000 0.302 320 H C 0.436 175.828 175.328 0.108 0.000 1.069 320 H CA -0.062 56.056 56.048 0.117 0.000 1.446 320 H CB 1.396 31.230 29.762 0.120 0.000 1.462 320 H HN 0.970 nan 8.280 nan 0.000 0.499 321 A N 3.428 126.342 122.820 0.156 0.000 2.015 321 A HA -0.167 4.274 4.320 0.202 0.000 0.219 321 A C 1.819 179.460 177.584 0.095 0.000 1.163 321 A CA 1.333 53.429 52.037 0.098 0.000 0.646 321 A CB -0.094 18.933 19.000 0.044 0.000 0.806 321 A HN 0.850 nan 8.150 nan 0.000 0.448 322 D N -0.558 119.908 120.400 0.110 0.000 2.349 322 D HA 0.038 4.799 4.640 0.202 0.000 0.224 322 D C 0.089 176.461 176.300 0.119 0.000 1.029 322 D CA 0.203 54.261 54.000 0.096 0.000 0.879 322 D CB -0.238 40.612 40.800 0.083 0.000 0.906 322 D HN 0.154 nan 8.370 nan 0.000 0.528 323 V N 1.406 121.414 119.914 0.157 0.000 2.383 323 V HA 0.382 4.624 4.120 0.202 0.000 0.275 323 V C 1.397 177.559 176.094 0.114 0.000 1.036 323 V CA -0.212 62.177 62.300 0.149 0.000 0.889 323 V CB 1.194 33.128 31.823 0.184 0.000 0.985 323 V HN 0.195 nan 8.190 nan 0.000 0.459 324 A N 3.985 126.860 122.820 0.092 0.000 1.968 324 A HA -0.099 4.342 4.320 0.202 0.000 0.217 324 A C 1.698 179.346 177.584 0.107 0.000 1.169 324 A CA 1.488 53.569 52.037 0.073 0.000 0.638 324 A CB -0.203 18.821 19.000 0.041 0.000 0.812 324 A HN 0.910 nan 8.150 nan 0.000 0.446 325 Y N -1.025 119.232 120.300 -0.072 0.000 2.569 325 Y HA 0.219 4.888 4.550 0.198 0.000 0.278 325 Y C 0.711 176.462 175.900 -0.250 0.000 1.130 325 Y CA 0.371 58.370 58.100 -0.169 0.000 1.280 325 Y CB 0.224 38.426 38.460 -0.430 0.000 1.379 325 Y HN 0.341 nan 8.280 nan 0.000 0.508 326 H N 2.209 121.258 119.070 -0.035 0.000 3.220 326 H HA 0.180 4.860 4.556 0.207 0.000 0.225 326 H C -0.758 174.598 175.328 0.047 0.000 1.869 326 H CA -0.075 55.884 56.048 -0.149 0.000 1.428 326 H CB -0.971 28.488 29.762 -0.504 0.000 1.792 326 H HN 0.390 nan 8.280 nan 0.000 0.595 327 N N -0.717 118.059 118.700 0.127 0.000 3.091 327 N HA 0.036 4.897 4.740 0.202 0.000 0.329 327 N C 0.982 176.425 175.510 -0.111 0.000 1.430 327 N CA -0.989 52.159 53.050 0.163 0.000 0.755 327 N CB 0.345 38.898 38.487 0.110 0.000 1.626 327 N HN 0.123 nan 8.380 nan 0.000 0.614 328 N N 0.092 118.673 118.700 -0.198 0.000 2.364 328 N HA -0.121 4.740 4.740 0.202 0.000 0.183 328 N C 1.128 176.436 175.510 -0.336 0.000 1.022 328 N CA 1.180 53.940 53.050 -0.483 0.000 0.883 328 N CB -0.488 37.861 38.487 -0.229 0.000 0.965 328 N HN 0.687 nan 8.380 nan 0.000 0.438 329 I N 0.218 120.692 120.570 -0.160 0.000 2.286 329 I HA -0.186 4.105 4.170 0.202 0.000 0.245 329 I C 2.579 178.667 176.117 -0.048 0.000 1.104 329 I CA 1.205 62.443 61.300 -0.103 0.000 1.397 329 I CB -0.524 37.440 38.000 -0.059 0.000 1.072 329 I HN 0.158 nan 8.210 nan 0.000 0.417 330 H N 1.651 120.614 119.070 -0.178 0.000 2.353 330 H HA -0.077 4.598 4.556 0.199 0.000 0.300 330 H C 2.152 177.270 175.328 -0.349 0.000 1.090 330 H CA 1.604 57.388 56.048 -0.439 0.000 1.327 330 H CB -0.009 29.355 29.762 -0.664 0.000 1.383 330 H HN 0.259 nan 8.280 nan 0.000 0.508 331 A N 1.159 123.664 122.820 -0.525 0.000 1.858 331 A HA -0.095 4.346 4.320 0.202 0.000 0.216 331 A C 2.692 180.053 177.584 -0.372 0.000 1.190 331 A CA 2.007 53.733 52.037 -0.519 0.000 0.617 331 A CB -1.537 16.947 19.000 -0.861 0.000 0.827 331 A HN 0.638 nan 8.150 nan 0.000 0.443 332 A N -0.132 122.487 122.820 -0.335 0.000 1.917 332 A HA -0.264 4.178 4.320 0.202 0.000 0.219 332 A C 1.859 179.311 177.584 -0.221 0.000 1.182 332 A CA 2.441 54.339 52.037 -0.231 0.000 0.633 332 A CB -0.762 18.119 19.000 -0.199 0.000 0.819 332 A HN 0.585 nan 8.150 nan 0.000 0.448 333 D N -0.713 119.524 120.400 -0.273 0.000 2.117 333 D HA -0.099 4.663 4.640 0.202 0.000 0.198 333 D C 1.795 177.899 176.300 -0.328 0.000 0.982 333 D CA 1.504 55.332 54.000 -0.287 0.000 0.828 333 D CB -0.114 40.487 40.800 -0.331 0.000 0.967 333 D HN 0.151 nan 8.370 nan 0.000 0.464 334 V N -0.066 119.607 119.914 -0.402 0.000 2.358 334 V HA -0.187 4.054 4.120 0.202 0.000 0.246 334 V C 2.663 178.630 176.094 -0.212 0.000 1.047 334 V CA 1.157 63.250 62.300 -0.346 0.000 1.035 334 V CB -0.389 31.166 31.823 -0.448 0.000 0.658 334 V HN 0.138 nan 8.190 nan 0.000 0.452 335 V N -0.055 119.760 119.914 -0.166 0.000 2.252 335 V HA -0.328 3.913 4.120 0.202 0.000 0.249 335 V C 2.553 178.636 176.094 -0.018 0.000 1.056 335 V CA 2.476 64.734 62.300 -0.069 0.000 1.022 335 V CB -0.661 31.131 31.823 -0.051 0.000 0.641 335 V HN 0.570 nan 8.190 nan 0.000 0.445 336 Q N -0.268 119.499 119.800 -0.055 0.000 2.123 336 Q HA -0.147 4.314 4.340 0.202 0.000 0.199 336 Q C 2.371 178.391 176.000 0.033 0.000 0.966 336 Q CA 2.015 57.823 55.803 0.009 0.000 0.845 336 Q CB -0.107 28.599 28.738 -0.053 0.000 0.907 336 Q HN 0.675 nan 8.270 nan 0.000 0.439 337 S N 0.110 115.755 115.700 -0.091 0.000 2.368 337 S HA -0.097 4.495 4.470 0.202 0.000 0.224 337 S C 1.979 176.676 174.600 0.161 0.000 1.029 337 S CA 1.623 59.785 58.200 -0.064 0.000 0.988 337 S CB -0.411 62.631 63.200 -0.264 0.000 0.838 337 S HN 0.453 nan 8.310 nan 0.000 0.462 338 T N 0.831 115.418 114.554 0.056 0.000 2.788 338 T HA -0.166 4.306 4.350 0.202 0.000 0.268 338 T C 1.726 176.497 174.700 0.118 0.000 1.044 338 T CA 1.807 63.938 62.100 0.051 0.000 1.139 338 T CB -0.458 68.400 68.868 -0.016 0.000 0.867 338 T HN 0.618 nan 8.240 nan 0.000 0.454 339 H N 0.834 119.936 119.070 0.052 0.000 2.387 339 H HA -0.005 4.672 4.556 0.202 0.000 0.299 339 H C 1.922 177.316 175.328 0.110 0.000 1.090 339 H CA 1.317 57.405 56.048 0.067 0.000 1.332 339 H CB -0.494 29.300 29.762 0.053 0.000 1.386 339 H HN 0.158 nan 8.280 nan 0.000 0.516 340 V N 0.538 120.475 119.914 0.039 0.000 2.323 340 V HA -0.196 4.046 4.120 0.202 0.000 0.244 340 V C 2.708 178.860 176.094 0.098 0.000 1.041 340 V CA 1.655 63.990 62.300 0.058 0.000 1.025 340 V CB -0.617 31.412 31.823 0.343 0.000 0.656 340 V HN 0.397 nan 8.190 nan 0.000 0.451 341 L N -0.611 120.721 121.223 0.183 0.000 2.079 341 L HA -0.204 4.257 4.340 0.202 0.000 0.210 341 L C 2.412 179.392 176.870 0.183 0.000 1.081 341 L CA 1.463 56.407 54.840 0.174 0.000 0.752 341 L CB -0.556 41.561 42.059 0.096 0.000 0.896 341 L HN 0.305 nan 8.230 nan 0.000 0.433 342 L N -0.889 120.406 121.223 0.119 0.000 2.187 342 L HA -0.186 4.276 4.340 0.202 0.000 0.213 342 L C 2.083 179.017 176.870 0.107 0.000 1.100 342 L CA 0.880 55.798 54.840 0.131 0.000 0.765 342 L CB -0.246 41.866 42.059 0.088 0.000 0.904 342 L HN 0.166 nan 8.230 nan 0.000 0.437 343 S N -1.713 114.005 115.700 0.030 0.000 2.634 343 S HA 0.002 4.593 4.470 0.202 0.000 0.221 343 S C 0.795 175.412 174.600 0.028 0.000 0.952 343 S CA -0.033 58.169 58.200 0.003 0.000 0.930 343 S CB -0.146 63.005 63.200 -0.082 0.000 0.780 343 S HN 0.292 nan 8.310 nan 0.000 0.498 344 T N 3.302 117.899 114.554 0.072 0.000 2.916 344 T HA 0.128 4.599 4.350 0.202 0.000 0.303 344 T C -1.659 173.052 174.700 0.020 0.000 1.025 344 T CA -1.617 60.517 62.100 0.057 0.000 1.142 344 T CB 0.741 69.681 68.868 0.120 0.000 0.947 344 T HN -0.001 nan 8.240 nan 0.000 0.544 345 P HA -0.128 nan 4.420 nan 0.000 0.216 345 P C 1.177 178.451 177.300 -0.043 0.000 1.154 345 P CA 1.295 64.378 63.100 -0.029 0.000 0.865 345 P CB -0.009 31.665 31.700 -0.044 0.000 0.789 346 A N -1.366 121.417 122.820 -0.062 0.000 2.178 346 A HA -0.102 4.340 4.320 0.202 0.000 0.218 346 A C 1.829 179.361 177.584 -0.088 0.000 1.157 346 A CA 1.182 53.165 52.037 -0.091 0.000 0.689 346 A CB -1.299 17.619 19.000 -0.136 0.000 0.787 346 A HN 0.205 nan 8.150 nan 0.000 0.465 347 L N -0.752 120.447 121.223 -0.041 0.000 2.728 347 L HA 0.174 4.635 4.340 0.202 0.000 0.238 347 L C 0.711 177.563 176.870 -0.031 0.000 1.143 347 L CA -0.292 54.527 54.840 -0.034 0.000 0.937 347 L CB 0.074 42.199 42.059 0.111 0.000 1.225 347 L HN 0.401 nan 8.230 nan 0.000 0.507 348 E N 1.604 121.786 120.200 -0.029 0.000 2.480 348 E HA 0.078 4.550 4.350 0.202 0.000 0.258 348 E C 1.088 177.666 176.600 -0.037 0.000 0.984 348 E CA 0.739 57.129 56.400 -0.018 0.000 0.930 348 E CB 0.557 30.244 29.700 -0.021 0.000 0.936 348 E HN 0.308 nan 8.360 nan 0.000 0.466 349 A N 2.895 125.705 122.820 -0.016 0.000 2.945 349 A HA -0.242 4.199 4.320 0.202 0.000 0.263 349 A C 1.146 178.689 177.584 -0.069 0.000 1.293 349 A CA 1.202 53.224 52.037 -0.025 0.000 0.944 349 A CB -2.025 16.957 19.000 -0.029 0.000 1.093 349 A HN 0.486 nan 8.150 nan 0.000 0.786 350 V N -1.645 118.187 119.914 -0.137 0.000 2.302 350 V HA 0.056 4.297 4.120 0.202 0.000 0.243 350 V C 1.319 177.212 176.094 -0.335 0.000 1.036 350 V CA 1.921 64.029 62.300 -0.321 0.000 1.020 350 V CB -0.430 31.059 31.823 -0.556 0.000 0.657 350 V HN 0.520 nan 8.190 nan 0.000 0.453 351 F N 0.941 120.903 119.950 0.019 0.000 2.379 351 F HA 0.437 5.086 4.527 0.205 0.000 0.332 351 F C 1.061 176.884 175.800 0.037 0.000 1.096 351 F CA -0.916 57.102 58.000 0.030 0.000 1.105 351 F CB 0.648 39.671 39.000 0.038 0.000 1.189 351 F HN 0.042 nan 8.300 nan 0.000 0.515 352 T N -1.844 112.867 114.554 0.263 0.000 2.766 352 T HA 0.088 4.559 4.350 0.202 0.000 0.295 352 T C 0.844 175.654 174.700 0.183 0.000 1.024 352 T CA -0.713 61.491 62.100 0.173 0.000 1.018 352 T CB 0.726 69.686 68.868 0.153 0.000 1.002 352 T HN 0.508 nan 8.240 nan 0.000 0.532 353 D N -0.019 120.480 120.400 0.164 0.000 2.144 353 D HA -0.073 4.688 4.640 0.202 0.000 0.199 353 D C 1.907 178.414 176.300 0.345 0.000 0.984 353 D CA 0.731 54.860 54.000 0.215 0.000 0.834 353 D CB -0.237 40.636 40.800 0.122 0.000 0.955 353 D HN 0.413 nan 8.370 nan 0.000 0.465 354 L N 1.273 122.717 121.223 0.368 0.000 2.093 354 L HA -0.134 4.327 4.340 0.202 0.000 0.208 354 L C 1.967 178.865 176.870 0.047 0.000 1.085 354 L CA 1.655 56.610 54.840 0.192 0.000 0.755 354 L CB -0.247 41.912 42.059 0.166 0.000 0.904 354 L HN -0.064 nan 8.230 nan 0.000 0.435 355 E N -0.585 119.670 120.200 0.091 0.000 2.106 355 E HA -0.199 4.273 4.350 0.202 0.000 0.192 355 E C 2.262 178.834 176.600 -0.047 0.000 0.984 355 E CA 1.457 57.873 56.400 0.025 0.000 0.806 355 E CB -0.159 29.598 29.700 0.095 0.000 0.750 355 E HN 0.526 nan 8.360 nan 0.000 0.458 356 I N 0.788 121.370 120.570 0.019 0.000 2.179 356 I HA -0.267 4.025 4.170 0.202 0.000 0.242 356 I C 2.439 178.548 176.117 -0.012 0.000 1.088 356 I CA 0.612 61.915 61.300 0.006 0.000 1.357 356 I CB -0.158 37.884 38.000 0.070 0.000 1.051 356 I HN 0.145 nan 8.210 nan 0.000 0.409 357 L N 1.167 122.377 121.223 -0.022 0.000 2.042 357 L HA -0.210 4.251 4.340 0.202 0.000 0.210 357 L C 2.525 179.405 176.870 0.018 0.000 1.076 357 L CA 2.236 57.027 54.840 -0.082 0.000 0.749 357 L CB -0.751 41.149 42.059 -0.266 0.000 0.893 357 L HN 0.211 nan 8.230 nan 0.000 0.432 358 A N -0.676 122.135 122.820 -0.014 0.000 1.902 358 A HA -0.065 4.377 4.320 0.202 0.000 0.217 358 A C 2.443 180.078 177.584 0.085 0.000 1.181 358 A CA 1.746 53.812 52.037 0.048 0.000 0.623 358 A CB -1.135 17.867 19.000 0.003 0.000 0.818 358 A HN 0.584 nan 8.150 nan 0.000 0.443 359 A N -0.202 122.620 122.820 0.003 0.000 1.898 359 A HA -0.041 4.400 4.320 0.202 0.000 0.216 359 A C 2.116 179.718 177.584 0.031 0.000 1.181 359 A CA 1.536 53.557 52.037 -0.026 0.000 0.620 359 A CB -0.540 18.394 19.000 -0.110 0.000 0.819 359 A HN 0.482 nan 8.150 nan 0.000 0.442 360 I N -2.168 118.449 120.570 0.080 0.000 2.286 360 I HA -0.150 4.141 4.170 0.202 0.000 0.245 360 I C 2.294 178.539 176.117 0.213 0.000 1.104 360 I CA 1.156 62.536 61.300 0.133 0.000 1.397 360 I CB -0.284 37.805 38.000 0.149 0.000 1.072 360 I HN 0.416 nan 8.210 nan 0.000 0.417 361 F N 1.883 121.920 119.950 0.145 0.000 2.095 361 F HA -0.267 4.383 4.527 0.205 0.000 0.298 361 F C 2.504 178.364 175.800 0.100 0.000 1.104 361 F CA 1.538 59.645 58.000 0.179 0.000 1.232 361 F CB -0.435 38.707 39.000 0.237 0.000 0.987 361 F HN 0.016 nan 8.300 nan 0.000 0.475 362 A N -0.389 122.484 122.820 0.088 0.000 1.892 362 A HA -0.223 4.218 4.320 0.202 0.000 0.218 362 A C 2.359 179.914 177.584 -0.047 0.000 1.188 362 A CA 2.299 54.322 52.037 -0.022 0.000 0.631 362 A CB -1.379 17.648 19.000 0.046 0.000 0.822 362 A HN 0.462 nan 8.150 nan 0.000 0.447 363 S N -0.100 115.577 115.700 -0.038 0.000 2.370 363 S HA -0.098 4.494 4.470 0.202 0.000 0.226 363 S C 2.276 176.900 174.600 0.041 0.000 1.033 363 S CA 1.326 59.487 58.200 -0.066 0.000 1.011 363 S CB -0.526 62.618 63.200 -0.093 0.000 0.852 363 S HN 0.839 nan 8.310 nan 0.000 0.457 364 A N 1.706 124.509 122.820 -0.029 0.000 1.930 364 A HA -0.002 4.439 4.320 0.202 0.000 0.217 364 A C 2.092 179.661 177.584 -0.025 0.000 1.175 364 A CA 1.417 53.425 52.037 -0.047 0.000 0.627 364 A CB -0.700 18.274 19.000 -0.044 0.000 0.815 364 A HN 0.694 nan 8.150 nan 0.000 0.443 365 I N -2.949 117.521 120.570 -0.166 0.000 3.728 365 I HA 0.026 4.317 4.170 0.202 0.000 0.307 365 I C 1.941 177.985 176.117 -0.122 0.000 1.276 365 I CA 0.818 62.006 61.300 -0.186 0.000 1.285 365 I CB -0.552 37.172 38.000 -0.459 0.000 1.038 365 I HN 0.495 nan 8.210 nan 0.000 0.445 366 H N 0.406 119.410 119.070 -0.110 0.000 2.521 366 H HA -0.056 4.627 4.556 0.212 0.000 0.286 366 H C 0.095 175.262 175.328 -0.270 0.000 1.034 366 H CA 1.144 57.132 56.048 -0.101 0.000 1.278 366 H CB -0.205 29.529 29.762 -0.046 0.000 1.386 366 H HN 0.395 nan 8.280 nan 0.000 0.567 367 D N 1.175 121.028 120.400 -0.913 0.000 2.571 367 D HA 0.118 4.880 4.640 0.202 0.000 0.239 367 D C -0.089 175.661 176.300 -0.916 0.000 1.267 367 D CA -0.272 53.054 54.000 -1.124 0.000 0.823 367 D CB 0.898 41.441 40.800 -0.427 0.000 1.056 367 D HN 0.121 nan 8.370 nan 0.000 0.494 368 V N 1.314 120.717 119.914 -0.853 0.000 2.763 368 V HA 0.016 4.258 4.120 0.202 0.000 0.306 368 V C 0.701 176.571 176.094 -0.373 0.000 1.059 368 V CA 0.615 62.261 62.300 -1.089 0.000 1.138 368 V CB 0.931 32.347 31.823 -0.678 0.000 0.940 368 V HN 0.330 nan 8.190 nan 0.000 0.489 369 D N 2.868 123.068 120.400 -0.333 0.000 2.945 369 D HA -0.219 4.543 4.640 0.202 0.000 0.225 369 D C 0.130 176.371 176.300 -0.100 0.000 1.158 369 D CA 1.240 55.244 54.000 0.007 0.000 0.805 369 D CB -1.541 39.374 40.800 0.191 0.000 1.098 369 D HN 0.876 nan 8.370 nan 0.000 0.426 370 H N 0.081 118.995 119.070 -0.260 0.000 2.929 370 H HA 0.152 4.833 4.556 0.208 0.000 0.317 370 H C -1.514 173.553 175.328 -0.434 0.000 1.031 370 H CA -0.454 55.512 56.048 -0.137 0.000 1.466 370 H CB 1.271 30.991 29.762 -0.069 0.000 1.482 370 H HN 0.123 nan 8.280 nan 0.000 0.561 371 P HA 0.076 nan 4.420 nan 0.000 0.249 371 P C 0.665 178.061 177.300 0.161 0.000 1.229 371 P CA 1.077 64.181 63.100 0.007 0.000 0.788 371 P CB 0.457 32.178 31.700 0.035 0.000 1.072 372 G N -0.142 108.890 108.800 0.386 0.000 2.143 372 G HA2 -0.173 3.909 3.960 0.202 0.000 0.249 372 G HA3 -0.173 3.909 3.960 0.202 0.000 0.249 372 G C 0.058 175.063 174.900 0.174 0.000 0.981 372 G CA 0.164 45.431 45.100 0.278 0.000 0.665 372 G HN 0.563 nan 8.290 nan 0.000 0.528 373 V N -2.118 117.869 119.914 0.121 0.000 3.040 373 V HA 0.948 5.189 4.120 0.202 0.000 0.312 373 V C 0.601 176.726 176.094 0.052 0.000 1.115 373 V CA -0.217 62.060 62.300 -0.037 0.000 0.998 373 V CB 1.548 33.156 31.823 -0.359 0.000 1.042 373 V HN 1.422 nan 8.190 nan 0.000 0.433 374 S N 1.718 117.447 115.700 0.048 0.000 2.593 374 S HA 0.209 4.800 4.470 0.202 0.000 0.269 374 S C 0.851 175.489 174.600 0.064 0.000 1.334 374 S CA 0.010 58.245 58.200 0.059 0.000 1.015 374 S CB 0.410 63.626 63.200 0.026 0.000 0.912 374 S HN 0.823 nan 8.310 nan 0.000 0.541 375 N N 1.212 119.926 118.700 0.024 0.000 2.060 375 N HA -0.193 4.669 4.740 0.202 0.000 0.195 375 N C 1.721 177.257 175.510 0.044 0.000 1.028 375 N CA 1.821 54.880 53.050 0.014 0.000 0.861 375 N CB -0.810 37.680 38.487 0.003 0.000 1.029 375 N HN 0.791 nan 8.380 nan 0.000 0.428 376 Q N 0.057 119.888 119.800 0.051 0.000 2.135 376 Q HA -0.053 4.408 4.340 0.202 0.000 0.204 376 Q C 1.856 177.899 176.000 0.071 0.000 0.981 376 Q CA 1.139 56.970 55.803 0.046 0.000 0.856 376 Q CB -0.555 28.203 28.738 0.034 0.000 0.902 376 Q HN 0.429 nan 8.270 nan 0.000 0.425 377 F N -0.294 119.641 119.950 -0.026 0.000 2.102 377 F HA -0.149 4.492 4.527 0.189 0.000 0.298 377 F C 1.572 177.361 175.800 -0.019 0.000 1.105 377 F CA 1.332 59.321 58.000 -0.018 0.000 1.239 377 F CB -0.134 38.860 39.000 -0.009 0.000 0.991 377 F HN 0.081 nan 8.300 nan 0.000 0.474 378 L N -0.114 121.213 121.223 0.173 0.000 2.079 378 L HA -0.246 4.215 4.340 0.202 0.000 0.210 378 L C 2.414 179.263 176.870 -0.036 0.000 1.081 378 L CA 1.348 56.222 54.840 0.057 0.000 0.752 378 L CB -0.708 41.383 42.059 0.053 0.000 0.896 378 L HN 0.229 nan 8.230 nan 0.000 0.433 379 I N -0.206 120.348 120.570 -0.027 0.000 2.163 379 I HA -0.262 4.029 4.170 0.202 0.000 0.240 379 I C 2.214 178.284 176.117 -0.078 0.000 1.081 379 I CA 1.099 62.376 61.300 -0.039 0.000 1.353 379 I CB -0.406 37.584 38.000 -0.016 0.000 1.054 379 I HN 0.299 nan 8.210 nan 0.000 0.407 380 N N 0.544 119.177 118.700 -0.112 0.000 2.149 380 N HA -0.161 4.700 4.740 0.202 0.000 0.188 380 N C 1.804 177.204 175.510 -0.184 0.000 1.019 380 N CA 2.058 55.022 53.050 -0.144 0.000 0.857 380 N CB -0.710 37.679 38.487 -0.165 0.000 0.997 380 N HN 0.467 nan 8.380 nan 0.000 0.426 381 T N -2.084 112.312 114.554 -0.264 0.000 3.148 381 T HA 0.049 4.520 4.350 0.202 0.000 0.253 381 T C 0.208 174.828 174.700 -0.134 0.000 1.134 381 T CA -0.102 61.853 62.100 -0.243 0.000 1.051 381 T CB -0.140 68.516 68.868 -0.353 0.000 0.959 381 T HN 0.059 nan 8.240 nan 0.000 0.525 382 N N 1.697 120.336 118.700 -0.102 0.000 2.758 382 N HA -0.149 4.712 4.740 0.202 0.000 0.248 382 N C -0.021 175.455 175.510 -0.056 0.000 1.076 382 N CA 0.937 53.947 53.050 -0.067 0.000 0.696 382 N CB -2.180 36.273 38.487 -0.056 0.000 0.979 382 N HN 0.915 nan 8.380 nan 0.000 0.550 383 S N -1.215 114.452 115.700 -0.055 0.000 2.568 383 S HA 0.064 4.655 4.470 0.202 0.000 0.282 383 S C 1.406 175.982 174.600 -0.040 0.000 1.338 383 S CA 0.063 58.240 58.200 -0.038 0.000 1.045 383 S CB 1.851 65.038 63.200 -0.022 0.000 0.873 383 S HN 0.400 nan 8.310 nan 0.000 0.516 384 E N 1.712 121.887 120.200 -0.041 0.000 2.097 384 E HA -0.194 4.277 4.350 0.202 0.000 0.196 384 E C 1.648 178.206 176.600 -0.071 0.000 1.000 384 E CA 1.418 57.786 56.400 -0.053 0.000 0.804 384 E CB -0.241 29.431 29.700 -0.046 0.000 0.740 384 E HN 0.808 nan 8.360 nan 0.000 0.454 385 L N 0.142 121.323 121.223 -0.069 0.000 2.017 385 L HA -0.186 4.276 4.340 0.202 0.000 0.208 385 L C 2.675 179.554 176.870 0.016 0.000 1.073 385 L CA 1.165 55.973 54.840 -0.052 0.000 0.745 385 L CB -0.508 41.489 42.059 -0.104 0.000 0.894 385 L HN 0.270 nan 8.230 nan 0.000 0.432 386 A N -0.275 122.546 122.820 0.002 0.000 1.933 386 A HA -0.173 4.269 4.320 0.202 0.000 0.218 386 A C 2.228 179.812 177.584 -0.000 0.000 1.175 386 A CA 1.293 53.342 52.037 0.020 0.000 0.628 386 A CB -0.586 18.412 19.000 -0.005 0.000 0.814 386 A HN 0.361 nan 8.150 nan 0.000 0.444 387 L N -1.712 119.489 121.223 -0.037 0.000 2.093 387 L HA -0.180 4.282 4.340 0.202 0.000 0.208 387 L C 2.722 179.535 176.870 -0.095 0.000 1.085 387 L CA 1.644 56.452 54.840 -0.053 0.000 0.755 387 L CB -0.290 41.736 42.059 -0.055 0.000 0.904 387 L HN 0.513 nan 8.230 nan 0.000 0.435 388 M N -0.845 118.654 119.600 -0.169 0.000 2.117 388 M HA -0.233 4.368 4.480 0.202 0.000 0.262 388 M C 1.401 177.451 176.300 -0.417 0.000 1.065 388 M CA 1.944 57.035 55.300 -0.348 0.000 1.114 388 M CB -0.389 31.891 32.600 -0.534 0.000 1.361 388 M HN 0.141 nan 8.290 nan 0.000 0.408 389 Y N 0.413 120.704 120.300 -0.015 0.000 2.524 389 Y HA 0.277 4.935 4.550 0.181 0.000 0.266 389 Y C 0.305 176.200 175.900 -0.009 0.000 1.180 389 Y CA -0.597 57.498 58.100 -0.008 0.000 1.244 389 Y CB -0.152 38.301 38.460 -0.012 0.000 1.125 389 Y HN 0.305 nan 8.280 nan 0.000 0.524 390 N N 1.293 120.037 118.700 0.072 0.000 2.740 390 N HA -0.242 4.619 4.740 0.202 0.000 0.248 390 N C -0.741 174.801 175.510 0.053 0.000 1.062 390 N CA 1.480 54.559 53.050 0.047 0.000 0.704 390 N CB -1.277 37.236 38.487 0.043 0.000 0.968 390 N HN 0.534 nan 8.380 nan 0.000 0.547 391 D N -2.218 118.215 120.400 0.056 0.000 3.039 391 D HA -0.163 4.599 4.640 0.202 0.000 0.222 391 D C -0.739 175.584 176.300 0.039 0.000 1.179 391 D CA 1.555 55.578 54.000 0.038 0.000 0.880 391 D CB -1.403 39.407 40.800 0.018 0.000 1.115 391 D HN 0.485 nan 8.370 nan 0.000 0.416 392 S N -0.451 115.283 115.700 0.057 0.000 2.596 392 S HA 0.425 5.016 4.470 0.202 0.000 0.318 392 S C 0.301 174.910 174.600 0.015 0.000 1.097 392 S CA -0.492 57.731 58.200 0.039 0.000 1.080 392 S CB 2.055 65.284 63.200 0.048 0.000 0.991 392 S HN 0.144 nan 8.310 nan 0.000 0.471 393 S N 1.407 117.103 115.700 -0.006 0.000 3.477 393 S HA -0.141 4.451 4.470 0.202 0.000 0.371 393 S C 1.405 175.935 174.600 -0.117 0.000 0.965 393 S CA 0.418 58.592 58.200 -0.043 0.000 1.239 393 S CB -1.571 61.605 63.200 -0.040 0.000 0.918 393 S HN 0.635 nan 8.310 nan 0.000 0.498 394 V N 0.620 120.486 119.914 -0.080 0.000 2.233 394 V HA -0.258 3.983 4.120 0.202 0.000 0.247 394 V C 2.265 178.220 176.094 -0.232 0.000 1.050 394 V CA 2.499 64.746 62.300 -0.088 0.000 1.010 394 V CB -0.499 31.320 31.823 -0.006 0.000 0.637 394 V HN 0.683 nan 8.190 nan 0.000 0.444 395 L N -0.507 120.565 121.223 -0.251 0.000 2.046 395 L HA -0.197 4.265 4.340 0.202 0.000 0.208 395 L C 2.620 179.091 176.870 -0.666 0.000 1.077 395 L CA 1.532 56.082 54.840 -0.483 0.000 0.747 395 L CB -0.550 41.251 42.059 -0.431 0.000 0.896 395 L HN 0.342 nan 8.230 nan 0.000 0.432 396 E N -0.204 119.823 120.200 -0.287 0.000 2.106 396 E HA -0.148 4.324 4.350 0.202 0.000 0.192 396 E C 1.988 178.484 176.600 -0.172 0.000 0.984 396 E CA 0.753 57.102 56.400 -0.084 0.000 0.806 396 E CB -0.208 29.510 29.700 0.030 0.000 0.750 396 E HN 0.348 nan 8.360 nan 0.000 0.458 397 N N 0.063 118.558 118.700 -0.342 0.000 2.120 397 N HA -0.190 4.671 4.740 0.202 0.000 0.188 397 N C 1.806 177.044 175.510 -0.453 0.000 1.024 397 N CA 1.302 54.044 53.050 -0.513 0.000 0.852 397 N CB -0.278 37.528 38.487 -1.135 0.000 1.003 397 N HN 0.268 nan 8.380 nan 0.000 0.424 398 H N 0.856 119.584 119.070 -0.569 0.000 2.357 398 H HA -0.047 4.599 4.556 0.149 0.000 0.301 398 H C 1.847 177.085 175.328 -0.150 0.000 1.082 398 H CA 1.716 57.611 56.048 -0.254 0.000 1.342 398 H CB -0.127 29.503 29.762 -0.220 0.000 1.389 398 H HN 0.288 nan 8.280 nan 0.000 0.511 399 H N 0.013 118.970 119.070 -0.187 0.000 2.319 399 H HA -0.118 4.555 4.556 0.194 0.000 0.299 399 H C 2.637 177.840 175.328 -0.208 0.000 1.092 399 H CA 1.485 57.390 56.048 -0.239 0.000 1.302 399 H CB -0.597 29.075 29.762 -0.151 0.000 1.373 399 H HN 0.350 nan 8.280 nan 0.000 0.497 400 L N 0.157 121.381 121.223 0.001 0.000 2.017 400 L HA -0.172 4.289 4.340 0.202 0.000 0.208 400 L C 2.888 179.824 176.870 0.110 0.000 1.073 400 L CA 1.150 56.007 54.840 0.027 0.000 0.745 400 L CB -0.526 41.624 42.059 0.153 0.000 0.894 400 L HN 0.235 nan 8.230 nan 0.000 0.432 401 A N -0.586 122.296 122.820 0.103 0.000 1.902 401 A HA -0.162 4.279 4.320 0.202 0.000 0.217 401 A C 2.310 179.944 177.584 0.083 0.000 1.181 401 A CA 1.933 54.073 52.037 0.172 0.000 0.623 401 A CB -0.867 18.255 19.000 0.203 0.000 0.818 401 A HN 0.208 nan 8.150 nan 0.000 0.443 402 V N -0.042 119.804 119.914 -0.113 0.000 2.307 402 V HA -0.170 4.072 4.120 0.202 0.000 0.245 402 V C 2.874 178.915 176.094 -0.088 0.000 1.045 402 V CA 1.914 64.117 62.300 -0.163 0.000 1.024 402 V CB -1.618 29.996 31.823 -0.349 0.000 0.651 402 V HN 0.613 nan 8.190 nan 0.000 0.449 403 G N -0.385 108.342 108.800 -0.122 0.000 2.513 403 G HA2 -0.297 3.784 3.960 0.202 0.000 0.219 403 G HA3 -0.297 3.784 3.960 0.202 0.000 0.219 403 G C 1.439 176.398 174.900 0.099 0.000 1.160 403 G CA 1.347 46.381 45.100 -0.110 0.000 0.767 403 G HN 0.454 nan 8.290 nan 0.000 0.571 404 F N 0.857 120.948 119.950 0.235 0.000 2.187 404 F HA 0.181 4.829 4.527 0.201 0.000 0.295 404 F C 2.695 178.598 175.800 0.172 0.000 1.091 404 F CA 1.137 59.285 58.000 0.247 0.000 1.308 404 F CB -0.313 38.796 39.000 0.181 0.000 1.030 404 F HN 0.037 nan 8.300 nan 0.000 0.487 405 K N 0.318 120.887 120.400 0.282 0.000 2.103 405 K HA -0.148 4.294 4.320 0.202 0.000 0.207 405 K C 1.957 178.639 176.600 0.136 0.000 1.048 405 K CA 1.206 57.593 56.287 0.166 0.000 0.930 405 K CB -0.512 32.046 32.500 0.097 0.000 0.716 405 K HN 0.281 nan 8.250 nan 0.000 0.444 406 L N 1.006 122.305 121.223 0.126 0.000 2.353 406 L HA -0.147 4.314 4.340 0.202 0.000 0.220 406 L C 2.000 179.036 176.870 0.276 0.000 1.133 406 L CA 0.555 55.457 54.840 0.104 0.000 0.798 406 L CB -0.382 41.649 42.059 -0.046 0.000 0.922 406 L HN 0.199 nan 8.230 nan 0.000 0.445 407 L N -0.657 120.761 121.223 0.324 0.000 2.265 407 L HA -0.217 4.245 4.340 0.202 0.000 0.215 407 L C 2.239 179.187 176.870 0.131 0.000 1.117 407 L CA 1.103 56.061 54.840 0.198 0.000 0.782 407 L CB -0.338 41.806 42.059 0.142 0.000 0.914 407 L HN 0.386 nan 8.230 nan 0.000 0.441 408 Q N -0.568 119.308 119.800 0.125 0.000 2.425 408 Q HA 0.036 4.498 4.340 0.202 0.000 0.204 408 Q C 0.276 176.320 176.000 0.073 0.000 0.933 408 Q CA 0.065 55.920 55.803 0.086 0.000 0.939 408 Q CB 0.263 29.048 28.738 0.079 0.000 1.044 408 Q HN 0.521 nan 8.270 nan 0.000 0.513 409 E N 1.324 121.573 120.200 0.082 0.000 2.391 409 E HA 0.018 4.490 4.350 0.202 0.000 0.255 409 E C -0.285 176.351 176.600 0.061 0.000 1.187 409 E CA -0.311 56.128 56.400 0.066 0.000 0.941 409 E CB 0.492 30.229 29.700 0.061 0.000 1.010 409 E HN -0.034 nan 8.360 nan 0.000 0.458 410 E N 1.484 121.713 120.200 0.048 0.000 2.417 410 E HA -0.107 4.365 4.350 0.202 0.000 0.261 410 E C -0.365 176.259 176.600 0.040 0.000 1.000 410 E CA 0.225 56.648 56.400 0.039 0.000 0.919 410 E CB -0.101 29.618 29.700 0.031 0.000 0.955 410 E HN 0.505 nan 8.360 nan 0.000 0.455 411 N N 2.881 121.602 118.700 0.036 0.000 2.740 411 N HA -0.227 4.634 4.740 0.202 0.000 0.248 411 N C -0.757 174.779 175.510 0.045 0.000 1.062 411 N CA 1.050 54.119 53.050 0.031 0.000 0.704 411 N CB -1.433 37.068 38.487 0.024 0.000 0.968 411 N HN 0.480 nan 8.380 nan 0.000 0.547 412 C N -1.099 118.238 119.300 0.061 0.000 3.336 412 C HA 0.260 4.841 4.460 0.202 0.000 0.291 412 C C 0.607 175.608 174.990 0.019 0.000 1.363 412 C CA -0.481 58.608 59.018 0.118 0.000 1.737 412 C CB -0.459 27.406 27.740 0.207 0.000 2.274 412 C HN 0.554 nan 8.230 nan 0.000 0.663 413 D N 2.011 122.392 120.400 -0.032 0.000 2.470 413 D HA 0.139 4.900 4.640 0.202 0.000 0.226 413 D C 1.292 177.467 176.300 -0.209 0.000 1.196 413 D CA -0.184 53.750 54.000 -0.111 0.000 0.979 413 D CB -0.058 40.729 40.800 -0.023 0.000 1.059 413 D HN 0.594 nan 8.370 nan 0.000 0.515 414 I N -0.860 119.426 120.570 -0.474 0.000 2.756 414 I HA -0.040 4.252 4.170 0.202 0.000 0.262 414 I C 0.479 176.318 176.117 -0.464 0.000 1.225 414 I CA 0.687 61.677 61.300 -0.518 0.000 1.472 414 I CB -0.310 37.261 38.000 -0.716 0.000 1.094 414 I HN 0.025 nan 8.210 nan 0.000 0.454 415 F N 2.202 122.065 119.950 -0.145 0.000 2.639 415 F HA 0.188 4.835 4.527 0.200 0.000 0.300 415 F C 2.298 178.063 175.800 -0.059 0.000 1.109 415 F CA -0.563 57.359 58.000 -0.129 0.000 1.335 415 F CB -0.751 38.130 39.000 -0.197 0.000 1.014 415 F HN 0.233 nan 8.300 nan 0.000 0.537 416 Q N -0.142 119.702 119.800 0.075 0.000 2.234 416 Q HA -0.182 4.280 4.340 0.202 0.000 0.206 416 Q C 0.637 176.681 176.000 0.074 0.000 0.980 416 Q CA 1.698 57.538 55.803 0.062 0.000 0.869 416 Q CB -0.337 28.420 28.738 0.031 0.000 0.912 416 Q HN 0.240 nan 8.270 nan 0.000 0.436 417 N N -0.060 118.699 118.700 0.098 0.000 2.203 417 N HA 0.176 5.038 4.740 0.202 0.000 0.207 417 N C -0.664 174.924 175.510 0.131 0.000 1.130 417 N CA -0.091 53.019 53.050 0.101 0.000 0.861 417 N CB 0.465 39.010 38.487 0.097 0.000 1.005 417 N HN 0.116 nan 8.380 nan 0.000 0.507 418 L N 1.292 122.603 121.223 0.147 0.000 2.452 418 L HA 0.102 4.563 4.340 0.202 0.000 0.267 418 L C 1.520 178.434 176.870 0.073 0.000 1.188 418 L CA 0.112 55.030 54.840 0.131 0.000 0.821 418 L CB 0.308 42.404 42.059 0.062 0.000 1.102 418 L HN 0.121 nan 8.230 nan 0.000 0.470 419 T N -1.042 113.550 114.554 0.064 0.000 2.813 419 T HA 0.141 4.613 4.350 0.202 0.000 0.297 419 T C 1.145 175.848 174.700 0.005 0.000 1.036 419 T CA -0.321 61.798 62.100 0.033 0.000 1.044 419 T CB 0.513 69.400 68.868 0.031 0.000 0.993 419 T HN 0.648 nan 8.240 nan 0.000 0.535 420 K N 0.865 121.262 120.400 -0.004 0.000 2.063 420 K HA -0.161 4.281 4.320 0.202 0.000 0.208 420 K C 2.712 179.290 176.600 -0.036 0.000 1.048 420 K CA 1.914 58.188 56.287 -0.022 0.000 0.928 420 K CB -0.859 31.630 32.500 -0.019 0.000 0.713 420 K HN 0.714 nan 8.250 nan 0.000 0.442 421 K N 1.001 121.386 120.400 -0.025 0.000 2.097 421 K HA -0.182 4.259 4.320 0.202 0.000 0.206 421 K C 2.007 178.584 176.600 -0.038 0.000 1.049 421 K CA 1.824 58.093 56.287 -0.030 0.000 0.933 421 K CB -0.812 31.678 32.500 -0.016 0.000 0.717 421 K HN 0.492 nan 8.250 nan 0.000 0.442 422 Q N -0.518 119.268 119.800 -0.024 0.000 2.050 422 Q HA -0.098 4.363 4.340 0.202 0.000 0.202 422 Q C 2.588 178.510 176.000 -0.129 0.000 0.980 422 Q CA 1.480 57.260 55.803 -0.037 0.000 0.840 422 Q CB -0.078 28.674 28.738 0.023 0.000 0.898 422 Q HN 0.531 nan 8.270 nan 0.000 0.424 423 R N 0.512 120.930 120.500 -0.138 0.000 2.083 423 R HA -0.195 4.267 4.340 0.202 0.000 0.237 423 R C 2.309 178.493 176.300 -0.195 0.000 1.137 423 R CA 1.686 57.662 56.100 -0.208 0.000 0.951 423 R CB -0.212 30.007 30.300 -0.135 0.000 0.851 423 R HN 0.394 nan 8.270 nan 0.000 0.434 424 Q N -0.334 119.386 119.800 -0.134 0.000 2.084 424 Q HA -0.141 4.320 4.340 0.202 0.000 0.202 424 Q C 2.271 178.199 176.000 -0.119 0.000 0.978 424 Q CA 1.715 57.443 55.803 -0.124 0.000 0.844 424 Q CB -0.153 28.528 28.738 -0.095 0.000 0.898 424 Q HN 0.197 nan 8.270 nan 0.000 0.426 425 S N 0.669 116.308 115.700 -0.102 0.000 2.356 425 S HA -0.140 4.452 4.470 0.202 0.000 0.223 425 S C 1.893 176.455 174.600 -0.063 0.000 1.032 425 S CA 0.928 59.084 58.200 -0.074 0.000 1.005 425 S CB -0.240 62.935 63.200 -0.040 0.000 0.867 425 S HN 0.376 nan 8.310 nan 0.000 0.449 426 L N 1.643 122.785 121.223 -0.135 0.000 2.012 426 L HA -0.082 4.380 4.340 0.202 0.000 0.210 426 L C 2.612 179.427 176.870 -0.092 0.000 1.073 426 L CA 2.128 56.860 54.840 -0.180 0.000 0.748 426 L CB -0.514 41.284 42.059 -0.436 0.000 0.891 426 L HN 0.315 nan 8.230 nan 0.000 0.431 427 R N -0.043 120.377 120.500 -0.134 0.000 2.096 427 R HA -0.280 4.181 4.340 0.202 0.000 0.240 427 R C 2.483 178.798 176.300 0.026 0.000 1.139 427 R CA 2.318 58.371 56.100 -0.079 0.000 0.952 427 R CB -0.337 29.799 30.300 -0.273 0.000 0.854 427 R HN 0.368 nan 8.270 nan 0.000 0.436 428 K N -0.024 120.370 120.400 -0.010 0.000 2.063 428 K HA -0.161 4.281 4.320 0.202 0.000 0.208 428 K C 2.140 178.822 176.600 0.138 0.000 1.048 428 K CA 1.985 58.295 56.287 0.038 0.000 0.928 428 K CB -0.051 32.432 32.500 -0.028 0.000 0.713 428 K HN 0.236 nan 8.250 nan 0.000 0.442 429 M N 0.136 119.829 119.600 0.155 0.000 2.132 429 M HA -0.149 4.452 4.480 0.202 0.000 0.263 429 M C 2.133 178.520 176.300 0.144 0.000 1.065 429 M CA 1.145 56.551 55.300 0.176 0.000 1.122 429 M CB -0.052 32.630 32.600 0.137 0.000 1.365 429 M HN -0.003 nan 8.290 nan 0.000 0.411 430 V N 0.777 120.802 119.914 0.186 0.000 2.358 430 V HA -0.250 3.992 4.120 0.202 0.000 0.246 430 V C 2.198 178.429 176.094 0.227 0.000 1.047 430 V CA 1.682 64.125 62.300 0.239 0.000 1.035 430 V CB -0.520 31.550 31.823 0.411 0.000 0.658 430 V HN 0.404 nan 8.190 nan 0.000 0.452 431 I N 0.087 120.816 120.570 0.266 0.000 2.142 431 I HA -0.247 4.044 4.170 0.202 0.000 0.240 431 I C 2.320 178.519 176.117 0.136 0.000 1.078 431 I CA 1.726 63.154 61.300 0.214 0.000 1.343 431 I CB -0.543 37.565 38.000 0.180 0.000 1.046 431 I HN 0.294 nan 8.210 nan 0.000 0.405 432 D N 0.883 121.359 120.400 0.127 0.000 2.123 432 D HA -0.161 4.601 4.640 0.202 0.000 0.196 432 D C 2.237 178.573 176.300 0.061 0.000 0.992 432 D CA 1.444 55.502 54.000 0.097 0.000 0.833 432 D CB -0.192 40.683 40.800 0.126 0.000 0.954 432 D HN 0.351 nan 8.370 nan 0.000 0.455 433 I N 0.192 120.798 120.570 0.059 0.000 2.163 433 I HA -0.207 4.084 4.170 0.202 0.000 0.240 433 I C 2.384 178.526 176.117 0.041 0.000 1.081 433 I CA 0.605 61.921 61.300 0.027 0.000 1.353 433 I CB -0.107 37.902 38.000 0.014 0.000 1.054 433 I HN -0.114 nan 8.210 nan 0.000 0.407 434 V N 0.959 120.917 119.914 0.072 0.000 2.427 434 V HA -0.232 4.009 4.120 0.202 0.000 0.248 434 V C 2.342 178.491 176.094 0.092 0.000 1.051 434 V CA 1.434 63.792 62.300 0.096 0.000 1.048 434 V CB -0.524 31.364 31.823 0.107 0.000 0.666 434 V HN 0.371 nan 8.190 nan 0.000 0.456 435 L N 0.358 121.624 121.223 0.070 0.000 2.191 435 L HA -0.126 4.335 4.340 0.202 0.000 0.212 435 L C 2.502 179.390 176.870 0.030 0.000 1.103 435 L CA 1.335 56.203 54.840 0.047 0.000 0.769 435 L CB -0.622 41.461 42.059 0.039 0.000 0.908 435 L HN 0.383 nan 8.230 nan 0.000 0.438 436 A N -0.413 122.417 122.820 0.017 0.000 2.206 436 A HA -0.089 4.352 4.320 0.202 0.000 0.211 436 A C 2.191 179.741 177.584 -0.057 0.000 1.158 436 A CA 1.317 53.334 52.037 -0.034 0.000 0.761 436 A CB -0.639 18.330 19.000 -0.052 0.000 0.801 436 A HN 0.495 nan 8.150 nan 0.000 0.473 437 T N -2.498 112.081 114.554 0.042 0.000 3.113 437 T HA -0.000 4.471 4.350 0.202 0.000 0.256 437 T C 0.535 175.329 174.700 0.156 0.000 1.131 437 T CA 0.375 62.554 62.100 0.132 0.000 1.074 437 T CB -0.398 68.604 68.868 0.224 0.000 0.944 437 T HN 0.302 nan 8.240 nan 0.000 0.516 438 D N 1.407 121.865 120.400 0.097 0.000 2.412 438 D HA 0.032 4.794 4.640 0.202 0.000 0.257 438 D C 1.196 177.554 176.300 0.097 0.000 1.217 438 D CA -0.268 53.790 54.000 0.097 0.000 0.897 438 D CB 0.625 41.458 40.800 0.055 0.000 1.132 438 D HN -0.033 nan 8.370 nan 0.000 0.493 439 M N 2.716 122.406 119.600 0.150 0.000 2.267 439 M HA -0.174 4.428 4.480 0.202 0.000 0.263 439 M C 2.060 178.451 176.300 0.151 0.000 1.063 439 M CA 0.936 56.347 55.300 0.184 0.000 1.090 439 M CB -1.180 31.533 32.600 0.187 0.000 1.392 439 M HN 0.564 nan 8.290 nan 0.000 0.422 440 S N 0.048 115.810 115.700 0.103 0.000 2.465 440 S HA -0.124 4.468 4.470 0.202 0.000 0.241 440 S C 1.517 176.160 174.600 0.072 0.000 1.000 440 S CA 0.874 59.123 58.200 0.082 0.000 0.964 440 S CB -0.311 62.922 63.200 0.056 0.000 0.763 440 S HN 0.526 nan 8.310 nan 0.000 0.512 441 K N -0.250 120.182 120.400 0.054 0.000 2.374 441 K HA 0.101 4.542 4.320 0.202 0.000 0.196 441 K C 1.511 178.106 176.600 -0.008 0.000 1.023 441 K CA 0.446 56.738 56.287 0.010 0.000 1.103 441 K CB -0.168 32.315 32.500 -0.029 0.000 0.848 441 K HN 0.590 nan 8.250 nan 0.000 0.528 442 H N 1.932 120.980 119.070 -0.035 0.000 2.289 442 H HA -0.088 4.589 4.556 0.202 0.000 0.296 442 H C 1.995 177.344 175.328 0.035 0.000 1.091 442 H CA 1.909 57.955 56.048 -0.003 0.000 1.274 442 H CB 0.164 30.025 29.762 0.165 0.000 1.364 442 H HN -0.063 nan 8.280 nan 0.000 0.490 443 M N 0.403 119.991 119.600 -0.021 0.000 2.117 443 M HA -0.151 4.450 4.480 0.202 0.000 0.262 443 M C 1.765 178.006 176.300 -0.099 0.000 1.065 443 M CA 1.182 56.436 55.300 -0.076 0.000 1.114 443 M CB -0.800 31.834 32.600 0.056 0.000 1.361 443 M HN 0.427 nan 8.290 nan 0.000 0.408 444 N N 0.379 119.043 118.700 -0.061 0.000 2.216 444 N HA -0.083 4.778 4.740 0.202 0.000 0.183 444 N C 1.782 177.245 175.510 -0.079 0.000 1.017 444 N CA 0.779 53.797 53.050 -0.052 0.000 0.861 444 N CB -0.370 38.102 38.487 -0.026 0.000 0.986 444 N HN 0.188 nan 8.380 nan 0.000 0.428 445 L N 1.065 122.217 121.223 -0.118 0.000 2.017 445 L HA -0.082 4.379 4.340 0.202 0.000 0.208 445 L C 2.130 178.928 176.870 -0.119 0.000 1.073 445 L CA 1.162 55.928 54.840 -0.125 0.000 0.745 445 L CB -0.867 41.079 42.059 -0.189 0.000 0.894 445 L HN 0.087 nan 8.230 nan 0.000 0.432 446 L N -0.471 120.631 121.223 -0.203 0.000 2.017 446 L HA -0.106 4.355 4.340 0.202 0.000 0.208 446 L C 2.519 179.337 176.870 -0.086 0.000 1.073 446 L CA 2.089 56.829 54.840 -0.166 0.000 0.745 446 L CB -1.167 40.711 42.059 -0.301 0.000 0.894 446 L HN 0.264 nan 8.230 nan 0.000 0.432 447 A N -0.671 122.101 122.820 -0.080 0.000 1.892 447 A HA -0.270 4.171 4.320 0.202 0.000 0.218 447 A C 2.027 179.592 177.584 -0.031 0.000 1.188 447 A CA 2.169 54.182 52.037 -0.041 0.000 0.631 447 A CB -0.962 18.020 19.000 -0.030 0.000 0.822 447 A HN 0.557 nan 8.150 nan 0.000 0.447 448 D N -0.791 119.588 120.400 -0.035 0.000 2.178 448 D HA -0.082 4.679 4.640 0.202 0.000 0.202 448 D C 1.798 178.086 176.300 -0.020 0.000 0.974 448 D CA 0.979 54.964 54.000 -0.024 0.000 0.841 448 D CB -0.334 40.452 40.800 -0.023 0.000 0.953 448 D HN 0.343 nan 8.370 nan 0.000 0.478 449 L N 1.225 122.436 121.223 -0.020 0.000 2.083 449 L HA -0.127 4.335 4.340 0.202 0.000 0.209 449 L C 1.868 178.728 176.870 -0.017 0.000 1.083 449 L CA 1.720 56.556 54.840 -0.007 0.000 0.752 449 L CB -0.216 41.852 42.059 0.015 0.000 0.899 449 L HN -0.150 nan 8.230 nan 0.000 0.433 450 K N -1.376 119.012 120.400 -0.019 0.000 2.097 450 K HA -0.119 4.323 4.320 0.202 0.000 0.206 450 K C 1.877 178.463 176.600 -0.022 0.000 1.049 450 K CA 1.791 58.067 56.287 -0.020 0.000 0.933 450 K CB -0.351 32.140 32.500 -0.014 0.000 0.717 450 K HN 0.379 nan 8.250 nan 0.000 0.442 451 T N 1.859 116.401 114.554 -0.020 0.000 2.746 451 T HA -0.185 4.287 4.350 0.202 0.000 0.267 451 T C 1.749 176.435 174.700 -0.024 0.000 1.039 451 T CA 1.475 63.564 62.100 -0.019 0.000 1.142 451 T CB -0.134 68.725 68.868 -0.015 0.000 0.866 451 T HN 0.285 nan 8.240 nan 0.000 0.444 452 M N 1.059 120.644 119.600 -0.026 0.000 2.080 452 M HA -0.120 4.481 4.480 0.202 0.000 0.260 452 M C 2.129 178.402 176.300 -0.046 0.000 1.068 452 M CA 1.629 56.909 55.300 -0.033 0.000 1.109 452 M CB -0.387 32.194 32.600 -0.031 0.000 1.342 452 M HN 0.062 nan 8.290 nan 0.000 0.405 453 V N 0.966 120.850 119.914 -0.050 0.000 2.407 453 V HA -0.271 3.970 4.120 0.202 0.000 0.248 453 V C 2.044 178.106 176.094 -0.053 0.000 1.055 453 V CA 2.234 64.497 62.300 -0.062 0.000 1.049 453 V CB -0.897 30.888 31.823 -0.063 0.000 0.662 453 V HN 0.565 nan 8.190 nan 0.000 0.455 454 E N 0.284 120.460 120.200 -0.041 0.000 2.110 454 E HA -0.161 4.311 4.350 0.202 0.000 0.193 454 E C 1.747 178.326 176.600 -0.035 0.000 0.988 454 E CA 1.736 58.115 56.400 -0.035 0.000 0.804 454 E CB -0.147 29.537 29.700 -0.026 0.000 0.745 454 E HN 0.759 nan 8.360 nan 0.000 0.458 455 T N -1.162 113.372 114.554 -0.034 0.000 3.269 455 T HA 0.187 4.658 4.350 0.202 0.000 0.269 455 T C 0.136 174.813 174.700 -0.039 0.000 0.993 455 T CA -0.555 61.526 62.100 -0.032 0.000 0.909 455 T CB 0.038 68.891 68.868 -0.026 0.000 1.115 455 T HN -0.113 nan 8.240 nan 0.000 0.543 456 K N 1.871 122.243 120.400 -0.048 0.000 2.472 456 K HA 0.390 4.832 4.320 0.202 0.000 0.280 456 K C 0.020 176.589 176.600 -0.053 0.000 1.028 456 K CA 0.249 56.501 56.287 -0.058 0.000 1.045 456 K CB 0.086 32.544 32.500 -0.069 0.000 0.902 456 K HN 0.490 nan 8.250 nan 0.000 0.478 457 K N 2.966 123.333 120.400 -0.056 0.000 2.207 457 K HA 0.500 4.942 4.320 0.202 0.000 0.255 457 K C -0.780 175.783 176.600 -0.062 0.000 0.941 457 K CA -0.455 55.801 56.287 -0.052 0.000 0.825 457 K CB 1.506 33.978 32.500 -0.046 0.000 1.119 457 K HN 0.609 nan 8.250 nan 0.000 0.430 458 V N -1.406 118.474 119.914 -0.056 0.000 2.914 458 V HA 0.838 5.080 4.120 0.202 0.000 0.314 458 V C 0.400 176.461 176.094 -0.055 0.000 1.084 458 V CA -0.018 62.245 62.300 -0.062 0.000 0.963 458 V CB 1.385 33.173 31.823 -0.057 0.000 1.025 458 V HN 1.204 nan 8.190 nan 0.000 0.432 459 T N -0.303 114.215 114.554 -0.059 0.000 2.754 459 T HA 0.218 4.690 4.350 0.202 0.000 0.286 459 T C 1.336 176.010 174.700 -0.042 0.000 0.997 459 T CA 0.642 62.711 62.100 -0.051 0.000 0.982 459 T CB 1.081 69.915 68.868 -0.056 0.000 1.027 459 T HN 1.196 nan 8.240 nan 0.000 0.529 460 S N 0.107 115.785 115.700 -0.036 0.000 2.419 460 S HA -0.125 4.466 4.470 0.202 0.000 0.235 460 S C 1.991 176.572 174.600 -0.032 0.000 1.019 460 S CA 1.472 59.653 58.200 -0.031 0.000 0.982 460 S CB -1.107 62.077 63.200 -0.027 0.000 0.789 460 S HN 0.886 nan 8.310 nan 0.000 0.490 461 S N -0.461 115.218 115.700 -0.036 0.000 2.603 461 S HA 0.375 4.966 4.470 0.202 0.000 0.220 461 S C 1.485 176.060 174.600 -0.042 0.000 0.967 461 S CA 0.668 58.846 58.200 -0.037 0.000 0.920 461 S CB -0.174 63.003 63.200 -0.038 0.000 0.773 461 S HN 1.094 nan 8.310 nan 0.000 0.529 462 G N 0.138 108.910 108.800 -0.045 0.000 2.157 462 G HA2 -0.219 3.862 3.960 0.202 0.000 0.248 462 G HA3 -0.219 3.862 3.960 0.202 0.000 0.248 462 G C 0.002 174.865 174.900 -0.062 0.000 0.979 462 G CA 0.039 45.109 45.100 -0.049 0.000 0.650 462 G HN 0.561 nan 8.290 nan 0.000 0.529 463 V N 0.796 120.669 119.914 -0.070 0.000 2.837 463 V HA 0.678 4.920 4.120 0.202 0.000 0.310 463 V C 0.995 177.027 176.094 -0.103 0.000 1.059 463 V CA -0.986 61.261 62.300 -0.088 0.000 1.004 463 V CB 1.702 33.472 31.823 -0.088 0.000 1.045 463 V HN 0.334 nan 8.190 nan 0.000 0.465 464 L N 3.063 124.208 121.223 -0.130 0.000 2.499 464 L HA 0.153 4.614 4.340 0.202 0.000 0.273 464 L C -0.290 176.493 176.870 -0.145 0.000 1.195 464 L CA 0.457 55.212 54.840 -0.142 0.000 0.882 464 L CB 0.486 42.443 42.059 -0.171 0.000 1.133 464 L HN 0.552 nan 8.230 nan 0.000 0.483 465 L N 6.639 127.793 121.223 -0.115 0.000 2.255 465 L HA 0.442 4.904 4.340 0.202 0.000 0.289 465 L C -1.049 175.761 176.870 -0.100 0.000 1.046 465 L CA 0.146 54.924 54.840 -0.102 0.000 0.816 465 L CB 0.385 42.401 42.059 -0.073 0.000 1.197 465 L HN 0.445 nan 8.230 nan 0.000 0.427 466 L N 5.606 126.758 121.223 -0.118 0.000 2.366 466 L HA 0.399 4.861 4.340 0.202 0.000 0.266 466 L C 0.093 176.929 176.870 -0.056 0.000 1.010 466 L CA -0.460 54.325 54.840 -0.093 0.000 0.879 466 L CB 1.234 43.212 42.059 -0.135 0.000 1.228 466 L HN 0.509 nan 8.230 nan 0.000 0.439 467 D N 1.538 121.920 120.400 -0.030 0.000 2.323 467 D HA 0.000 4.762 4.640 0.202 0.000 0.209 467 D C 0.220 176.530 176.300 0.017 0.000 0.973 467 D CA 0.737 54.730 54.000 -0.011 0.000 0.874 467 D CB 0.319 41.113 40.800 -0.009 0.000 0.930 467 D HN 0.679 nan 8.370 nan 0.000 0.521 468 N N -2.260 116.458 118.700 0.030 0.000 2.610 468 N HA 0.068 4.929 4.740 0.202 0.000 0.264 468 N C 0.140 175.710 175.510 0.100 0.000 1.348 468 N CA -0.843 52.249 53.050 0.070 0.000 0.819 468 N CB 0.833 39.356 38.487 0.059 0.000 1.521 468 N HN -0.280 nan 8.380 nan 0.000 0.497 469 Y N 0.794 121.113 120.300 0.033 0.000 2.165 469 Y HA -0.174 4.497 4.550 0.201 0.000 0.286 469 Y C 2.479 178.409 175.900 0.049 0.000 1.155 469 Y CA 2.324 60.451 58.100 0.046 0.000 1.164 469 Y CB -0.381 38.099 38.460 0.033 0.000 0.978 469 Y HN 0.720 nan 8.280 nan 0.000 0.513 470 S N -0.193 115.546 115.700 0.065 0.000 2.359 470 S HA -0.213 4.378 4.470 0.202 0.000 0.224 470 S C 1.738 176.294 174.600 -0.073 0.000 1.035 470 S CA 1.947 60.142 58.200 -0.008 0.000 1.018 470 S CB -0.525 62.710 63.200 0.057 0.000 0.876 470 S HN 0.615 nan 8.310 nan 0.000 0.448 471 D N 0.696 121.074 120.400 -0.036 0.000 2.117 471 D HA -0.018 4.743 4.640 0.202 0.000 0.198 471 D C 2.343 178.632 176.300 -0.019 0.000 0.982 471 D CA 0.954 54.939 54.000 -0.026 0.000 0.828 471 D CB -0.321 40.469 40.800 -0.016 0.000 0.967 471 D HN 0.426 nan 8.370 nan 0.000 0.464 472 R N -0.028 120.456 120.500 -0.027 0.000 2.073 472 R HA -0.080 4.381 4.340 0.202 0.000 0.234 472 R C 2.270 178.569 176.300 -0.003 0.000 1.134 472 R CA 0.673 56.828 56.100 0.091 0.000 0.952 472 R CB -0.347 30.024 30.300 0.119 0.000 0.850 472 R HN 0.126 nan 8.270 nan 0.000 0.433 473 I N 1.244 121.629 120.570 -0.308 0.000 2.315 473 I HA -0.233 4.058 4.170 0.202 0.000 0.248 473 I C 2.441 178.470 176.117 -0.146 0.000 1.117 473 I CA 1.391 62.487 61.300 -0.340 0.000 1.404 473 I CB -0.315 37.290 38.000 -0.659 0.000 1.071 473 I HN 0.174 nan 8.210 nan 0.000 0.419 474 Q N -0.185 119.555 119.800 -0.100 0.000 2.061 474 Q HA -0.204 4.257 4.340 0.202 0.000 0.204 474 Q C 2.221 178.241 176.000 0.034 0.000 0.984 474 Q CA 2.626 58.412 55.803 -0.029 0.000 0.846 474 Q CB -0.125 28.602 28.738 -0.019 0.000 0.902 474 Q HN 0.397 nan 8.270 nan 0.000 0.421 475 V N 1.047 121.014 119.914 0.088 0.000 2.332 475 V HA -0.296 3.945 4.120 0.202 0.000 0.248 475 V C 2.342 178.540 176.094 0.173 0.000 1.055 475 V CA 1.737 64.162 62.300 0.208 0.000 1.038 475 V CB -0.519 31.492 31.823 0.313 0.000 0.651 475 V HN 0.398 nan 8.190 nan 0.000 0.450 476 L N -0.830 120.402 121.223 0.015 0.000 2.056 476 L HA -0.212 4.250 4.340 0.202 0.000 0.207 476 L C 2.664 179.489 176.870 -0.075 0.000 1.078 476 L CA 1.519 56.286 54.840 -0.122 0.000 0.749 476 L CB -0.627 41.276 42.059 -0.260 0.000 0.901 476 L HN 0.347 nan 8.230 nan 0.000 0.433 477 Q N -0.081 119.691 119.800 -0.047 0.000 2.030 477 Q HA -0.208 4.253 4.340 0.202 0.000 0.204 477 Q C 2.066 178.054 176.000 -0.020 0.000 0.986 477 Q CA 1.639 57.420 55.803 -0.036 0.000 0.843 477 Q CB -0.189 28.528 28.738 -0.035 0.000 0.904 477 Q HN 0.509 nan 8.270 nan 0.000 0.420 478 N N 0.272 118.980 118.700 0.013 0.000 2.244 478 N HA -0.139 4.722 4.740 0.202 0.000 0.183 478 N C 1.753 177.154 175.510 -0.182 0.000 1.016 478 N CA 0.944 54.006 53.050 0.020 0.000 0.866 478 N CB -0.115 38.446 38.487 0.124 0.000 0.980 478 N HN 0.300 nan 8.380 nan 0.000 0.430 479 M N 0.873 120.343 119.600 -0.217 0.000 2.067 479 M HA -0.132 4.469 4.480 0.202 0.000 0.260 479 M C 1.812 177.877 176.300 -0.391 0.000 1.069 479 M CA 1.451 56.430 55.300 -0.535 0.000 1.117 479 M CB 0.035 32.498 32.600 -0.229 0.000 1.334 479 M HN -0.146 nan 8.290 nan 0.000 0.407 480 V N -0.208 119.579 119.914 -0.212 0.000 2.515 480 V HA -0.258 3.983 4.120 0.202 0.000 0.250 480 V C 2.335 178.339 176.094 -0.150 0.000 1.058 480 V CA 2.156 64.347 62.300 -0.181 0.000 1.064 480 V CB -1.282 30.454 31.823 -0.145 0.000 0.675 480 V HN 0.603 nan 8.190 nan 0.000 0.461 481 H N -0.270 118.678 119.070 -0.205 0.000 2.353 481 H HA -0.178 4.498 4.556 0.201 0.000 0.300 481 H C 2.259 177.466 175.328 -0.201 0.000 1.090 481 H CA 2.188 58.150 56.048 -0.144 0.000 1.327 481 H CB -0.588 29.122 29.762 -0.085 0.000 1.383 481 H HN 0.406 nan 8.280 nan 0.000 0.508 482 C N 0.377 119.392 119.300 -0.476 0.000 2.432 482 C HA -0.048 4.534 4.460 0.202 0.000 0.277 482 C C 3.124 177.978 174.990 -0.227 0.000 1.249 482 C CA 1.069 59.640 59.018 -0.744 0.000 1.725 482 C CB -1.379 25.463 27.740 -1.496 0.000 2.028 482 C HN 0.782 nan 8.230 nan 0.000 0.477 483 A N 0.359 123.072 122.820 -0.178 0.000 1.908 483 A HA -0.265 4.177 4.320 0.202 0.000 0.218 483 A C 1.879 179.414 177.584 -0.081 0.000 1.181 483 A CA 2.422 54.437 52.037 -0.036 0.000 0.627 483 A CB -0.782 18.147 19.000 -0.118 0.000 0.818 483 A HN 0.565 nan 8.150 nan 0.000 0.445 484 D N -0.298 120.028 120.400 -0.124 0.000 2.149 484 D HA -0.079 4.683 4.640 0.202 0.000 0.198 484 D C 1.124 177.466 176.300 0.069 0.000 0.990 484 D CA 0.922 54.911 54.000 -0.019 0.000 0.839 484 D CB -0.136 40.681 40.800 0.029 0.000 0.948 484 D HN 0.396 nan 8.370 nan 0.000 0.460 485 L N 0.475 121.698 121.223 -0.001 0.000 2.978 485 L HA 0.190 4.651 4.340 0.202 0.000 0.239 485 L C 1.377 178.378 176.870 0.219 0.000 1.293 485 L CA -0.044 54.837 54.840 0.069 0.000 1.085 485 L CB 0.153 42.149 42.059 -0.104 0.000 1.432 485 L HN 0.012 nan 8.230 nan 0.000 0.512 486 S N -3.014 112.791 115.700 0.175 0.000 2.524 486 S HA -0.022 4.570 4.470 0.202 0.000 0.216 486 S C 1.249 175.812 174.600 -0.063 0.000 0.987 486 S CA -0.044 58.283 58.200 0.212 0.000 0.909 486 S CB -0.197 63.145 63.200 0.237 0.000 0.781 486 S HN 0.514 nan 8.310 nan 0.000 0.521 487 N N 2.984 121.614 118.700 -0.115 0.000 2.061 487 N HA -0.064 4.798 4.740 0.202 0.000 0.193 487 N C -1.336 173.954 175.510 -0.366 0.000 1.030 487 N CA 1.567 54.527 53.050 -0.150 0.000 0.856 487 N CB -0.883 37.601 38.487 -0.005 0.000 1.023 487 N HN 0.434 nan 8.380 nan 0.000 0.424 488 P HA -0.052 nan 4.420 nan 0.000 0.234 488 P C 0.870 177.841 177.300 -0.548 0.000 1.167 488 P CA 1.148 63.511 63.100 -1.228 0.000 0.763 488 P CB -0.031 31.241 31.700 -0.713 0.000 0.835 489 T N -5.210 109.134 114.554 -0.349 0.000 3.069 489 T HA 0.165 4.637 4.350 0.202 0.000 0.252 489 T C 0.844 175.571 174.700 0.046 0.000 1.053 489 T CA -0.151 61.818 62.100 -0.219 0.000 0.964 489 T CB -0.213 68.364 68.868 -0.484 0.000 1.005 489 T HN -0.182 nan 8.240 nan 0.000 0.532 490 K N 2.172 122.567 120.400 -0.007 0.000 2.098 490 K HA 0.445 4.886 4.320 0.202 0.000 0.244 490 K C -2.770 173.890 176.600 0.099 0.000 1.014 490 K CA -2.783 53.521 56.287 0.028 0.000 0.917 490 K CB 0.092 32.585 32.500 -0.012 0.000 1.072 490 K HN 0.043 nan 8.250 nan 0.000 0.477 491 P HA -0.088 nan 4.420 nan 0.000 0.261 491 P C 0.934 178.288 177.300 0.091 0.000 1.173 491 P CA 0.062 63.214 63.100 0.086 0.000 0.760 491 P CB 0.342 32.090 31.700 0.080 0.000 0.783 492 L N 3.547 124.786 121.223 0.027 0.000 2.051 492 L HA -0.273 4.188 4.340 0.202 0.000 0.214 492 L C 2.242 179.037 176.870 -0.124 0.000 1.076 492 L CA 1.971 56.769 54.840 -0.070 0.000 0.758 492 L CB -0.905 40.962 42.059 -0.320 0.000 0.890 492 L HN 0.449 nan 8.230 nan 0.000 0.433 493 Q N -0.630 119.103 119.800 -0.113 0.000 2.170 493 Q HA -0.207 4.255 4.340 0.202 0.000 0.203 493 Q C 2.221 178.183 176.000 -0.064 0.000 0.976 493 Q CA 2.025 57.751 55.803 -0.128 0.000 0.858 493 Q CB -0.146 28.532 28.738 -0.101 0.000 0.907 493 Q HN 0.655 nan 8.270 nan 0.000 0.433 494 L N -0.492 120.769 121.223 0.063 0.000 2.068 494 L HA -0.151 4.311 4.340 0.202 0.000 0.204 494 L C 2.517 179.567 176.870 0.300 0.000 1.076 494 L CA 0.981 55.921 54.840 0.166 0.000 0.753 494 L CB -0.711 41.504 42.059 0.261 0.000 0.910 494 L HN 0.230 nan 8.230 nan 0.000 0.439 495 Y N 1.496 121.920 120.300 0.206 0.000 2.165 495 Y HA -0.242 4.428 4.550 0.201 0.000 0.286 495 Y C 2.684 178.725 175.900 0.235 0.000 1.155 495 Y CA 1.443 59.720 58.100 0.296 0.000 1.164 495 Y CB -0.405 38.186 38.460 0.219 0.000 0.978 495 Y HN 0.044 nan 8.280 nan 0.000 0.513 496 R N -0.118 120.378 120.500 -0.007 0.000 2.096 496 R HA -0.177 4.285 4.340 0.202 0.000 0.235 496 R C 2.269 178.518 176.300 -0.086 0.000 1.127 496 R CA 1.624 57.646 56.100 -0.131 0.000 0.968 496 R CB -0.368 29.756 30.300 -0.293 0.000 0.861 496 R HN 0.538 nan 8.270 nan 0.000 0.440 497 Q N -0.522 119.177 119.800 -0.169 0.000 2.050 497 Q HA -0.194 4.267 4.340 0.202 0.000 0.202 497 Q C 1.903 177.773 176.000 -0.216 0.000 0.980 497 Q CA 1.701 57.285 55.803 -0.365 0.000 0.840 497 Q CB -0.169 28.099 28.738 -0.783 0.000 0.898 497 Q HN 0.455 nan 8.270 nan 0.000 0.424 498 W N 0.355 121.745 121.300 0.151 0.000 2.358 498 W HA -0.170 4.609 4.660 0.199 0.000 0.303 498 W C 2.480 179.070 176.519 0.118 0.000 1.208 498 W CA 1.136 58.635 57.345 0.257 0.000 1.274 498 W CB -0.353 29.331 29.460 0.373 0.000 1.138 498 W HN 0.098 nan 8.180 nan 0.000 0.515 499 T N 0.078 114.789 114.554 0.262 0.000 2.708 499 T HA -0.209 4.262 4.350 0.202 0.000 0.266 499 T C 1.049 175.703 174.700 -0.075 0.000 1.037 499 T CA 1.805 63.922 62.100 0.029 0.000 1.146 499 T CB -0.580 68.278 68.868 -0.016 0.000 0.865 499 T HN 0.017 nan 8.240 nan 0.000 0.435 500 D N 0.852 121.225 120.400 -0.046 0.000 2.133 500 D HA -0.068 4.693 4.640 0.202 0.000 0.195 500 D C 2.386 178.625 176.300 -0.102 0.000 0.997 500 D CA 1.043 54.993 54.000 -0.083 0.000 0.840 500 D CB -0.221 40.523 40.800 -0.093 0.000 0.947 500 D HN 0.333 nan 8.370 nan 0.000 0.452 501 R N -0.284 120.194 120.500 -0.037 0.000 2.066 501 R HA -0.055 4.406 4.340 0.202 0.000 0.232 501 R C 2.263 178.514 176.300 -0.082 0.000 1.131 501 R CA 0.563 56.673 56.100 0.017 0.000 0.955 501 R CB -0.355 30.058 30.300 0.188 0.000 0.851 501 R HN 0.133 nan 8.270 nan 0.000 0.432 502 I N 0.654 121.083 120.570 -0.235 0.000 2.394 502 I HA -0.207 4.084 4.170 0.202 0.000 0.251 502 I C 1.803 177.414 176.117 -0.843 0.000 1.136 502 I CA 1.457 62.311 61.300 -0.743 0.000 1.425 502 I CB -0.029 37.222 38.000 -1.249 0.000 1.079 502 I HN 0.125 nan 8.210 nan 0.000 0.425 503 M N -0.373 118.847 119.600 -0.634 0.000 2.175 503 M HA -0.163 4.438 4.480 0.202 0.000 0.264 503 M C 2.191 178.097 176.300 -0.658 0.000 1.063 503 M CA 1.376 56.214 55.300 -0.770 0.000 1.119 503 M CB -1.462 30.719 32.600 -0.699 0.000 1.377 503 M HN 0.362 nan 8.290 nan 0.000 0.415 504 E N 0.515 120.532 120.200 -0.306 0.000 2.058 504 E HA -0.263 4.209 4.350 0.202 0.000 0.194 504 E C 1.970 178.548 176.600 -0.036 0.000 0.997 504 E CA 1.750 58.099 56.400 -0.085 0.000 0.801 504 E CB -0.005 29.675 29.700 -0.032 0.000 0.746 504 E HN 0.585 nan 8.360 nan 0.000 0.450 505 E N -0.748 119.403 120.200 -0.082 0.000 2.031 505 E HA -0.190 4.281 4.350 0.202 0.000 0.193 505 E C 1.938 178.624 176.600 0.143 0.000 0.994 505 E CA 1.208 57.621 56.400 0.022 0.000 0.800 505 E CB -0.142 29.561 29.700 0.005 0.000 0.752 505 E HN 0.246 nan 8.360 nan 0.000 0.447 506 F N 0.190 120.049 119.950 -0.151 0.000 2.095 506 F HA -0.183 4.462 4.527 0.197 0.000 0.298 506 F C 2.197 178.004 175.800 0.012 0.000 1.104 506 F CA 0.895 58.818 58.000 -0.129 0.000 1.232 506 F CB -1.041 37.808 39.000 -0.251 0.000 0.987 506 F HN 0.126 nan 8.300 nan 0.000 0.475 507 F N 0.439 120.472 119.950 0.139 0.000 2.171 507 F HA -0.147 4.501 4.527 0.202 0.000 0.300 507 F C 2.456 178.261 175.800 0.008 0.000 1.090 507 F CA 0.910 58.932 58.000 0.037 0.000 1.293 507 F CB -1.347 37.652 39.000 -0.002 0.000 1.013 507 F HN -0.047 nan 8.300 nan 0.000 0.486 508 R N -0.083 120.538 120.500 0.201 0.000 2.081 508 R HA -0.210 4.251 4.340 0.202 0.000 0.235 508 R C 2.195 178.518 176.300 0.038 0.000 1.131 508 R CA 1.503 57.661 56.100 0.098 0.000 0.960 508 R CB -0.604 29.739 30.300 0.072 0.000 0.856 508 R HN 0.383 nan 8.270 nan 0.000 0.436 509 Q N 0.141 119.951 119.800 0.015 0.000 2.061 509 Q HA -0.142 4.319 4.340 0.202 0.000 0.204 509 Q C 2.050 178.034 176.000 -0.027 0.000 0.984 509 Q CA 1.894 57.630 55.803 -0.112 0.000 0.846 509 Q CB -0.278 28.371 28.738 -0.147 0.000 0.902 509 Q HN 0.427 nan 8.270 nan 0.000 0.421 510 G N 0.404 109.235 108.800 0.052 0.000 2.422 510 G HA2 -0.268 3.814 3.960 0.202 0.000 0.218 510 G HA3 -0.268 3.814 3.960 0.202 0.000 0.218 510 G C 0.907 175.841 174.900 0.058 0.000 1.146 510 G CA 1.027 46.168 45.100 0.069 0.000 0.769 510 G HN 0.390 nan 8.290 nan 0.000 0.547 511 D N 0.402 120.831 120.400 0.047 0.000 2.144 511 D HA -0.042 4.719 4.640 0.202 0.000 0.199 511 D C 2.717 179.055 176.300 0.064 0.000 0.984 511 D CA 0.604 54.628 54.000 0.040 0.000 0.834 511 D CB -0.173 40.646 40.800 0.032 0.000 0.955 511 D HN 0.285 nan 8.370 nan 0.000 0.465 512 R N 0.557 121.097 120.500 0.067 0.000 2.066 512 R HA -0.054 4.408 4.340 0.202 0.000 0.232 512 R C 2.251 178.673 176.300 0.203 0.000 1.131 512 R CA 0.960 57.132 56.100 0.119 0.000 0.955 512 R CB -0.170 30.169 30.300 0.065 0.000 0.851 512 R HN 0.285 nan 8.270 nan 0.000 0.432 513 E N 0.311 120.645 120.200 0.223 0.000 2.085 513 E HA -0.227 4.245 4.350 0.202 0.000 0.194 513 E C 2.109 178.782 176.600 0.122 0.000 0.994 513 E CA 1.142 57.674 56.400 0.220 0.000 0.801 513 E CB -0.074 29.743 29.700 0.195 0.000 0.743 513 E HN 0.192 nan 8.360 nan 0.000 0.453 514 R N 1.129 121.686 120.500 0.096 0.000 2.073 514 R HA -0.194 4.268 4.340 0.202 0.000 0.234 514 R C 2.331 178.671 176.300 0.066 0.000 1.134 514 R CA 1.926 58.069 56.100 0.073 0.000 0.952 514 R CB -0.091 30.252 30.300 0.072 0.000 0.850 514 R HN 0.293 nan 8.270 nan 0.000 0.433 515 E N -0.213 120.031 120.200 0.072 0.000 2.204 515 E HA -0.208 4.264 4.350 0.202 0.000 0.194 515 E C 1.629 178.263 176.600 0.057 0.000 0.989 515 E CA 0.956 57.393 56.400 0.061 0.000 0.824 515 E CB -0.104 29.634 29.700 0.063 0.000 0.756 515 E HN 0.312 nan 8.360 nan 0.000 0.477 516 R N 0.036 120.578 120.500 0.070 0.000 2.313 516 R HA 0.109 4.571 4.340 0.202 0.000 0.199 516 R C 1.030 177.348 176.300 0.029 0.000 0.958 516 R CA 0.492 56.622 56.100 0.050 0.000 1.047 516 R CB 0.297 30.632 30.300 0.059 0.000 0.955 516 R HN 0.397 nan 8.270 nan 0.000 0.481 517 G N 1.217 110.038 108.800 0.035 0.000 2.147 517 G HA2 -0.305 3.776 3.960 0.202 0.000 0.244 517 G HA3 -0.305 3.776 3.960 0.202 0.000 0.244 517 G C 0.100 175.011 174.900 0.019 0.000 1.005 517 G CA 0.160 45.274 45.100 0.024 0.000 0.713 517 G HN 0.167 nan 8.290 nan 0.000 0.515 518 M N 0.219 119.837 119.600 0.030 0.000 2.359 518 M HA 0.377 4.978 4.480 0.202 0.000 0.322 518 M C 0.710 177.031 176.300 0.035 0.000 1.166 518 M CA -0.497 54.817 55.300 0.023 0.000 1.067 518 M CB 0.717 33.333 32.600 0.027 0.000 1.523 518 M HN 0.159 nan 8.290 nan 0.000 0.467 519 E N 1.717 121.932 120.200 0.025 0.000 2.465 519 E HA 0.084 4.556 4.350 0.202 0.000 0.260 519 E C -0.852 175.773 176.600 0.043 0.000 0.980 519 E CA 0.152 56.569 56.400 0.027 0.000 0.927 519 E CB 0.405 30.114 29.700 0.016 0.000 0.934 519 E HN 0.428 nan 8.360 nan 0.000 0.459 520 I N 2.674 123.269 120.570 0.042 0.000 2.496 520 I HA -0.020 4.271 4.170 0.202 0.000 0.285 520 I C 0.728 176.861 176.117 0.026 0.000 1.080 520 I CA -0.017 61.311 61.300 0.046 0.000 1.404 520 I CB 0.903 38.930 38.000 0.046 0.000 1.403 520 I HN 0.395 nan 8.210 nan 0.000 0.539 521 S N 7.123 122.831 115.700 0.013 0.000 2.584 521 S HA 0.176 4.767 4.470 0.202 0.000 0.270 521 S C -2.175 172.390 174.600 -0.058 0.000 1.346 521 S CA -0.823 57.357 58.200 -0.033 0.000 1.018 521 S CB 0.271 63.426 63.200 -0.075 0.000 0.899 521 S HN 0.410 nan 8.310 nan 0.000 0.542 522 P HA 0.133 nan 4.420 nan 0.000 0.264 522 P C 0.215 177.452 177.300 -0.104 0.000 1.193 522 P CA 0.485 63.545 63.100 -0.066 0.000 0.763 522 P CB 0.043 31.703 31.700 -0.067 0.000 0.810 523 M N -0.283 119.314 119.600 -0.005 0.000 2.939 523 M HA -0.240 4.361 4.480 0.202 0.000 0.194 523 M C 0.134 176.533 176.300 0.166 0.000 0.617 523 M CA 0.679 56.024 55.300 0.075 0.000 0.734 523 M CB -2.658 29.981 32.600 0.064 0.000 2.637 523 M HN 0.336 nan 8.290 nan 0.000 0.316 524 C N 0.025 119.393 119.300 0.114 0.000 3.038 524 C HA 0.206 4.788 4.460 0.202 0.000 0.279 524 C C 0.894 176.045 174.990 0.270 0.000 1.276 524 C CA -0.179 58.966 59.018 0.212 0.000 1.697 524 C CB -0.344 27.411 27.740 0.026 0.000 2.032 524 C HN 0.434 nan 8.230 nan 0.000 0.636 525 D N 1.668 122.169 120.400 0.169 0.000 2.428 525 D HA 0.095 4.856 4.640 0.202 0.000 0.221 525 D C 1.331 177.494 176.300 -0.229 0.000 1.123 525 D CA -0.027 53.968 54.000 -0.008 0.000 0.869 525 D CB 0.710 41.522 40.800 0.019 0.000 1.032 525 D HN 0.477 nan 8.370 nan 0.000 0.506 526 K N 3.226 123.204 120.400 -0.703 0.000 2.280 526 K HA -0.163 4.278 4.320 0.202 0.000 0.202 526 K C 0.606 176.809 176.600 -0.662 0.000 1.047 526 K CA 1.035 56.558 56.287 -1.273 0.000 0.942 526 K CB -0.053 31.616 32.500 -1.384 0.000 0.739 526 K HN 0.426 nan 8.250 nan 0.000 0.457 527 H N 0.571 119.498 119.070 -0.238 0.000 2.544 527 H HA 0.170 4.848 4.556 0.203 0.000 0.269 527 H C 0.122 175.405 175.328 -0.075 0.000 0.970 527 H CA 0.336 56.306 56.048 -0.129 0.000 1.219 527 H CB 0.340 30.049 29.762 -0.087 0.000 1.421 527 H HN 0.270 nan 8.280 nan 0.000 0.555 528 N N 0.766 119.484 118.700 0.030 0.000 2.703 528 N HA 0.366 5.227 4.740 0.202 0.000 0.283 528 N C -0.842 174.698 175.510 0.050 0.000 1.851 528 N CA 0.005 53.081 53.050 0.043 0.000 0.826 528 N CB 1.642 40.159 38.487 0.050 0.000 1.239 528 N HN 0.095 nan 8.380 nan 0.000 0.495 529 A N -0.025 122.829 122.820 0.057 0.000 2.356 529 A HA 0.761 5.202 4.320 0.202 0.000 0.323 529 A C -0.038 177.618 177.584 0.121 0.000 1.119 529 A CA -0.508 51.610 52.037 0.136 0.000 0.790 529 A CB 1.090 20.246 19.000 0.261 0.000 1.273 529 A HN 0.095 nan 8.150 nan 0.000 0.452 530 S N 1.496 117.272 115.700 0.127 0.000 2.112 530 S HA 0.225 4.817 4.470 0.202 0.000 0.151 530 S C 0.941 175.605 174.600 0.107 0.000 1.723 530 S CA -0.458 57.804 58.200 0.103 0.000 1.263 530 S CB 0.653 63.901 63.200 0.081 0.000 1.194 530 S HN 0.516 nan 8.310 nan 0.000 0.419 531 V N 1.844 121.835 119.914 0.128 0.000 2.287 531 V HA -0.214 4.028 4.120 0.202 0.000 0.248 531 V C 2.175 178.314 176.094 0.075 0.000 1.053 531 V CA 2.005 64.364 62.300 0.098 0.000 1.027 531 V CB -0.425 31.471 31.823 0.122 0.000 0.646 531 V HN 0.529 nan 8.190 nan 0.000 0.447 532 E N 0.143 120.422 120.200 0.132 0.000 2.047 532 E HA -0.193 4.278 4.350 0.202 0.000 0.191 532 E C 2.210 178.890 176.600 0.134 0.000 0.987 532 E CA 1.222 57.741 56.400 0.198 0.000 0.799 532 E CB -0.328 29.497 29.700 0.208 0.000 0.752 532 E HN 0.527 nan 8.360 nan 0.000 0.449 533 K N 0.387 120.852 120.400 0.108 0.000 2.147 533 K HA -0.079 4.363 4.320 0.202 0.000 0.205 533 K C 1.974 178.638 176.600 0.106 0.000 1.049 533 K CA 1.347 57.696 56.287 0.103 0.000 0.936 533 K CB -0.010 32.542 32.500 0.088 0.000 0.722 533 K HN -0.015 nan 8.250 nan 0.000 0.446 534 S N 0.719 116.470 115.700 0.086 0.000 2.402 534 S HA -0.083 4.508 4.470 0.202 0.000 0.229 534 S C 1.706 176.369 174.600 0.105 0.000 1.021 534 S CA 0.742 58.994 58.200 0.086 0.000 0.974 534 S CB -0.071 63.161 63.200 0.054 0.000 0.800 534 S HN 0.333 nan 8.310 nan 0.000 0.484 535 Q N 0.740 120.557 119.800 0.027 0.000 2.119 535 Q HA 0.034 4.495 4.340 0.202 0.000 0.201 535 Q C 2.389 178.488 176.000 0.165 0.000 0.972 535 Q CA 0.914 56.725 55.803 0.014 0.000 0.847 535 Q CB -0.701 27.727 28.738 -0.517 0.000 0.903 535 Q HN 0.425 nan 8.270 nan 0.000 0.433 536 V N 0.197 120.201 119.914 0.151 0.000 2.427 536 V HA -0.155 4.086 4.120 0.202 0.000 0.248 536 V C 2.267 178.478 176.094 0.194 0.000 1.051 536 V CA 1.860 64.265 62.300 0.175 0.000 1.048 536 V CB -1.083 30.835 31.823 0.159 0.000 0.666 536 V HN 0.411 nan 8.190 nan 0.000 0.456 537 G N -0.798 108.147 108.800 0.241 0.000 2.408 537 G HA2 -0.289 3.793 3.960 0.202 0.000 0.217 537 G HA3 -0.289 3.793 3.960 0.202 0.000 0.217 537 G C 1.526 176.681 174.900 0.424 0.000 1.150 537 G CA 0.849 46.166 45.100 0.361 0.000 0.776 537 G HN 0.450 nan 8.290 nan 0.000 0.542 538 F N 1.625 121.673 119.950 0.164 0.000 2.102 538 F HA -0.010 4.639 4.527 0.203 0.000 0.298 538 F C 2.445 178.327 175.800 0.137 0.000 1.105 538 F CA 0.915 58.992 58.000 0.129 0.000 1.239 538 F CB -0.416 38.628 39.000 0.073 0.000 0.991 538 F HN 0.114 nan 8.300 nan 0.000 0.474 539 I N 0.147 120.738 120.570 0.034 0.000 2.142 539 I HA -0.312 3.980 4.170 0.202 0.000 0.240 539 I C 2.105 178.221 176.117 -0.001 0.000 1.078 539 I CA 1.710 62.976 61.300 -0.058 0.000 1.343 539 I CB -0.626 37.406 38.000 0.054 0.000 1.046 539 I HN 0.048 nan 8.210 nan 0.000 0.405 540 D N -0.048 120.358 120.400 0.010 0.000 2.144 540 D HA -0.186 4.575 4.640 0.202 0.000 0.199 540 D C 1.926 178.083 176.300 -0.239 0.000 0.984 540 D CA 1.739 55.647 54.000 -0.155 0.000 0.834 540 D CB -0.160 40.475 40.800 -0.274 0.000 0.955 540 D HN 0.422 nan 8.370 nan 0.000 0.465 541 Y N -0.867 119.477 120.300 0.073 0.000 2.507 541 Y HA 0.287 4.958 4.550 0.202 0.000 0.263 541 Y C 2.019 177.977 175.900 0.097 0.000 1.093 541 Y CA 0.109 58.265 58.100 0.093 0.000 1.285 541 Y CB 0.630 39.153 38.460 0.104 0.000 1.115 541 Y HN -0.100 nan 8.280 nan 0.000 0.533 542 I N -2.581 118.069 120.570 0.134 0.000 3.650 542 I HA -0.051 4.241 4.170 0.202 0.000 0.261 542 I C 1.684 177.753 176.117 -0.080 0.000 1.154 542 I CA 0.236 61.532 61.300 -0.007 0.000 1.418 542 I CB -0.151 37.765 38.000 -0.139 0.000 1.539 542 I HN -0.246 nan 8.210 nan 0.000 0.449 543 V N 1.040 120.790 119.914 -0.273 0.000 2.283 543 V HA -0.264 3.977 4.120 0.202 0.000 0.243 543 V C 2.450 178.607 176.094 0.105 0.000 1.039 543 V CA 2.068 64.266 62.300 -0.171 0.000 1.016 543 V CB -0.933 30.656 31.823 -0.390 0.000 0.650 543 V HN 0.474 nan 8.190 nan 0.000 0.449 544 H N 0.983 120.056 119.070 0.006 0.000 2.321 544 H HA -0.102 4.575 4.556 0.202 0.000 0.300 544 H C 0.024 175.413 175.328 0.100 0.000 1.087 544 H CA 2.302 58.392 56.048 0.069 0.000 1.319 544 H CB -1.011 28.759 29.762 0.014 0.000 1.379 544 H HN 0.311 nan 8.280 nan 0.000 0.501 545 P HA -0.170 nan 4.420 nan 0.000 0.216 545 P C 1.928 179.275 177.300 0.078 0.000 1.153 545 P CA 0.967 64.142 63.100 0.124 0.000 0.858 545 P CB -0.178 31.616 31.700 0.158 0.000 0.789 546 L N -1.690 119.593 121.223 0.100 0.000 1.976 546 L HA -0.068 4.394 4.340 0.202 0.000 0.209 546 L C 2.159 179.001 176.870 -0.047 0.000 1.071 546 L CA 1.805 56.659 54.840 0.025 0.000 0.746 546 L CB -1.557 40.495 42.059 -0.011 0.000 0.890 546 L HN -0.046 nan 8.230 nan 0.000 0.432 547 W N 0.321 121.593 121.300 -0.046 0.000 2.402 547 W HA -0.136 4.644 4.660 0.201 0.000 0.286 547 W C 2.674 179.159 176.519 -0.057 0.000 1.221 547 W CA 1.469 58.788 57.345 -0.043 0.000 1.257 547 W CB -0.129 29.263 29.460 -0.113 0.000 1.120 547 W HN 0.319 nan 8.180 nan 0.000 0.551 548 E N -0.340 119.857 120.200 -0.004 0.000 2.118 548 E HA -0.207 4.264 4.350 0.202 0.000 0.195 548 E C 1.750 178.360 176.600 0.017 0.000 0.992 548 E CA 1.972 58.325 56.400 -0.079 0.000 0.804 548 E CB -0.078 29.495 29.700 -0.211 0.000 0.741 548 E HN 0.152 nan 8.360 nan 0.000 0.458 549 T N 0.644 115.218 114.554 0.033 0.000 2.812 549 T HA -0.151 4.320 4.350 0.202 0.000 0.264 549 T C 1.277 176.004 174.700 0.046 0.000 1.042 549 T CA 0.907 63.023 62.100 0.027 0.000 1.140 549 T CB -0.496 68.385 68.868 0.022 0.000 0.870 549 T HN 0.421 nan 8.240 nan 0.000 0.445 550 W N 2.404 123.643 121.300 -0.103 0.000 2.335 550 W HA -0.208 4.575 4.660 0.205 0.000 0.311 550 W C 2.545 179.050 176.519 -0.024 0.000 1.213 550 W CA 1.490 58.766 57.345 -0.114 0.000 1.274 550 W CB -0.607 28.689 29.460 -0.273 0.000 1.148 550 W HN 0.315 nan 8.180 nan 0.000 0.498 551 A N 0.987 123.902 122.820 0.159 0.000 1.903 551 A HA -0.307 4.135 4.320 0.202 0.000 0.219 551 A C 1.657 179.233 177.584 -0.012 0.000 1.191 551 A CA 2.512 54.597 52.037 0.081 0.000 0.638 551 A CB -1.233 17.843 19.000 0.127 0.000 0.823 551 A HN 0.317 nan 8.150 nan 0.000 0.451 552 D N -0.709 119.673 120.400 -0.030 0.000 2.117 552 D HA -0.121 4.640 4.640 0.202 0.000 0.197 552 D C 1.823 178.056 176.300 -0.112 0.000 0.987 552 D CA 1.272 55.235 54.000 -0.061 0.000 0.829 552 D CB -0.461 40.297 40.800 -0.071 0.000 0.961 552 D HN 0.345 nan 8.370 nan 0.000 0.460 553 L N 0.655 121.749 121.223 -0.215 0.000 2.042 553 L HA -0.124 4.338 4.340 0.202 0.000 0.210 553 L C 1.771 178.437 176.870 -0.340 0.000 1.076 553 L CA 1.350 56.006 54.840 -0.306 0.000 0.749 553 L CB -0.144 41.636 42.059 -0.465 0.000 0.893 553 L HN 0.075 nan 8.230 nan 0.000 0.432 554 V N -3.201 116.457 119.914 -0.426 0.000 3.177 554 V HA 0.182 4.423 4.120 0.202 0.000 0.342 554 V C 0.961 176.959 176.094 -0.160 0.000 1.379 554 V CA -0.680 61.416 62.300 -0.340 0.000 1.191 554 V CB -1.506 30.035 31.823 -0.470 0.000 1.167 554 V HN 0.382 nan 8.190 nan 0.000 0.471 555 H N 3.991 122.957 119.070 -0.174 0.000 3.140 555 H HA 0.103 4.780 4.556 0.202 0.000 0.316 555 H C -1.710 173.565 175.328 -0.088 0.000 0.986 555 H CA 0.022 56.005 56.048 -0.109 0.000 1.397 555 H CB 1.830 31.539 29.762 -0.089 0.000 1.377 555 H HN 0.376 nan 8.280 nan 0.000 0.585 556 P HA 0.104 nan 4.420 nan 0.000 0.269 556 P C 0.157 177.315 177.300 -0.236 0.000 1.478 556 P CA -0.201 62.519 63.100 -0.635 0.000 1.045 556 P CB 0.399 31.672 31.700 -0.711 0.000 1.512 557 D N 1.530 121.832 120.400 -0.164 0.000 2.190 557 D HA -0.126 4.635 4.640 0.202 0.000 0.200 557 D C 1.604 177.866 176.300 -0.064 0.000 0.992 557 D CA 1.473 55.414 54.000 -0.098 0.000 0.854 557 D CB -0.390 40.370 40.800 -0.068 0.000 0.936 557 D HN 0.246 nan 8.370 nan 0.000 0.462 558 A N 0.061 122.867 122.820 -0.024 0.000 2.460 558 A HA 0.093 4.534 4.320 0.202 0.000 0.258 558 A C 1.759 179.327 177.584 -0.026 0.000 1.300 558 A CA -0.085 51.958 52.037 0.009 0.000 0.913 558 A CB 0.119 19.247 19.000 0.213 0.000 1.031 558 A HN -0.057 nan 8.150 nan 0.000 0.512 559 Q N 1.067 120.845 119.800 -0.036 0.000 2.061 559 Q HA -0.200 4.262 4.340 0.202 0.000 0.204 559 Q C 0.997 176.970 176.000 -0.045 0.000 0.984 559 Q CA 2.432 58.223 55.803 -0.021 0.000 0.846 559 Q CB -0.194 28.532 28.738 -0.020 0.000 0.902 559 Q HN 0.599 nan 8.270 nan 0.000 0.421 560 D N -0.534 119.821 120.400 -0.075 0.000 2.144 560 D HA -0.112 4.649 4.640 0.202 0.000 0.200 560 D C 1.856 178.079 176.300 -0.128 0.000 0.978 560 D CA 1.005 54.956 54.000 -0.080 0.000 0.833 560 D CB -0.163 40.591 40.800 -0.077 0.000 0.961 560 D HN 0.351 nan 8.370 nan 0.000 0.470 561 I N 0.186 120.614 120.570 -0.236 0.000 2.179 561 I HA -0.248 4.044 4.170 0.202 0.000 0.242 561 I C 2.258 178.216 176.117 -0.266 0.000 1.088 561 I CA 0.546 61.619 61.300 -0.379 0.000 1.357 561 I CB -0.092 37.496 38.000 -0.688 0.000 1.051 561 I HN -0.002 nan 8.210 nan 0.000 0.409 562 L N 0.665 121.795 121.223 -0.156 0.000 2.083 562 L HA -0.253 4.208 4.340 0.202 0.000 0.209 562 L C 1.939 178.804 176.870 -0.007 0.000 1.083 562 L CA 1.968 56.769 54.840 -0.066 0.000 0.752 562 L CB -0.776 41.283 42.059 0.000 0.000 0.899 562 L HN 0.203 nan 8.230 nan 0.000 0.433 563 D N -1.431 118.962 120.400 -0.011 0.000 2.117 563 D HA -0.153 4.609 4.640 0.202 0.000 0.197 563 D C 2.081 178.394 176.300 0.022 0.000 0.987 563 D CA 1.799 55.809 54.000 0.018 0.000 0.829 563 D CB -0.275 40.531 40.800 0.010 0.000 0.961 563 D HN 0.322 nan 8.370 nan 0.000 0.460 564 T N 1.284 115.835 114.554 -0.006 0.000 2.746 564 T HA -0.145 4.327 4.350 0.202 0.000 0.267 564 T C 1.924 176.640 174.700 0.027 0.000 1.039 564 T CA 0.566 62.676 62.100 0.017 0.000 1.142 564 T CB -0.374 68.503 68.868 0.014 0.000 0.866 564 T HN 0.034 nan 8.240 nan 0.000 0.444 565 L N 1.535 122.742 121.223 -0.026 0.000 2.012 565 L HA -0.115 4.346 4.340 0.202 0.000 0.210 565 L C 2.269 179.194 176.870 0.091 0.000 1.073 565 L CA 1.846 56.680 54.840 -0.010 0.000 0.748 565 L CB -0.691 41.327 42.059 -0.068 0.000 0.891 565 L HN 0.275 nan 8.230 nan 0.000 0.431 566 E N -0.726 119.535 120.200 0.103 0.000 2.077 566 E HA -0.216 4.255 4.350 0.202 0.000 0.193 566 E C 1.806 178.474 176.600 0.113 0.000 0.989 566 E CA 1.278 57.740 56.400 0.103 0.000 0.800 566 E CB -0.160 29.596 29.700 0.093 0.000 0.746 566 E HN 0.552 nan 8.360 nan 0.000 0.452 567 D N 0.473 120.941 120.400 0.112 0.000 2.117 567 D HA -0.121 4.641 4.640 0.202 0.000 0.197 567 D C 1.627 178.051 176.300 0.207 0.000 0.987 567 D CA 0.804 54.885 54.000 0.135 0.000 0.829 567 D CB -0.313 40.550 40.800 0.106 0.000 0.961 567 D HN 0.069 nan 8.370 nan 0.000 0.460 568 N N 0.525 119.364 118.700 0.231 0.000 2.188 568 N HA -0.116 4.745 4.740 0.202 0.000 0.184 568 N C 1.739 177.542 175.510 0.489 0.000 1.018 568 N CA 0.365 53.641 53.050 0.376 0.000 0.858 568 N CB -0.186 38.568 38.487 0.445 0.000 0.989 568 N HN 0.136 nan 8.380 nan 0.000 0.426 569 R N 1.464 122.173 120.500 0.349 0.000 2.091 569 R HA -0.099 4.362 4.340 0.202 0.000 0.238 569 R C 1.147 177.612 176.300 0.276 0.000 1.136 569 R CA 1.183 57.465 56.100 0.304 0.000 0.959 569 R CB 0.041 30.441 30.300 0.168 0.000 0.856 569 R HN 0.252 nan 8.270 nan 0.000 0.437 570 E N -0.910 119.425 120.200 0.225 0.000 2.107 570 E HA -0.197 4.274 4.350 0.202 0.000 0.191 570 E C 1.649 178.359 176.600 0.184 0.000 0.982 570 E CA 0.787 57.286 56.400 0.166 0.000 0.809 570 E CB -0.480 29.294 29.700 0.124 0.000 0.756 570 E HN 0.439 nan 8.360 nan 0.000 0.459 571 W N 0.803 122.147 121.300 0.073 0.000 2.355 571 W HA -0.252 4.530 4.660 0.202 0.000 0.309 571 W C 1.979 178.476 176.519 -0.036 0.000 1.206 571 W CA 1.540 58.881 57.345 -0.007 0.000 1.284 571 W CB -0.473 28.951 29.460 -0.059 0.000 1.145 571 W HN 0.028 nan 8.180 nan 0.000 0.502 572 Y N 0.582 121.112 120.300 0.383 0.000 2.181 572 Y HA -0.310 4.362 4.550 0.203 0.000 0.288 572 Y C 2.699 178.597 175.900 -0.004 0.000 1.146 572 Y CA 2.288 60.503 58.100 0.191 0.000 1.164 572 Y CB -1.252 37.373 38.460 0.274 0.000 0.982 572 Y HN 0.052 nan 8.280 nan 0.000 0.515 573 Q N 0.583 120.498 119.800 0.192 0.000 2.112 573 Q HA -0.211 4.250 4.340 0.202 0.000 0.206 573 Q C 2.207 178.192 176.000 -0.024 0.000 0.987 573 Q CA 2.433 58.287 55.803 0.085 0.000 0.858 573 Q CB -0.566 28.223 28.738 0.085 0.000 0.905 573 Q HN 0.420 nan 8.270 nan 0.000 0.420 574 S N -2.392 113.234 115.700 -0.124 0.000 2.522 574 S HA -0.008 4.584 4.470 0.202 0.000 0.227 574 S C 1.310 175.738 174.600 -0.287 0.000 0.986 574 S CA 0.874 58.951 58.200 -0.205 0.000 0.929 574 S CB -0.117 62.923 63.200 -0.265 0.000 0.769 574 S HN 0.369 nan 8.310 nan 0.000 0.529 575 T N 1.831 116.182 114.554 -0.338 0.000 3.069 575 T HA 0.409 4.880 4.350 0.202 0.000 0.252 575 T C 0.412 175.045 174.700 -0.112 0.000 1.053 575 T CA -0.295 61.612 62.100 -0.321 0.000 0.964 575 T CB -0.225 68.319 68.868 -0.540 0.000 1.005 575 T HN 0.396 nan 8.240 nan 0.000 0.532 576 I N 4.353 124.892 120.570 -0.051 0.000 2.452 576 I HA 0.163 4.455 4.170 0.202 0.000 0.287 576 I C -1.611 174.502 176.117 -0.007 0.000 1.079 576 I CA -2.009 59.295 61.300 0.007 0.000 1.387 576 I CB 0.488 38.507 38.000 0.033 0.000 1.404 576 I HN 0.021 nan 8.210 nan 0.000 0.522 577 P HA 0.036 nan 4.420 nan 0.000 0.271 577 P C -0.402 176.900 177.300 0.004 0.000 1.244 577 P CA -0.154 62.947 63.100 0.000 0.000 0.793 577 P CB 0.645 32.352 31.700 0.012 0.000 0.984 578 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 578 Q HA 0.000 4.461 4.340 0.202 0.000 0.214 578 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 578 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481