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 3b7o_1_A DATA FIRST_RESID 246 DATA SEQUENCE GFWEEFETLQ QQECKLLYSR KEGQRQENKN KNRYKNILPF DHTRVVLHDG DATA SEQUENCE DPNEPVSDYI NANIIMPEXX XXXXXXXXXK SYIATQGCLQ NTVNDFWRMV DATA SEQUENCE FQENSRVIVM TTKEVERGKS KCVKYWPDEY ALKEYGVMRV RNVKESAAHD DATA SEQUENCE YTLRELKLSK VGQGNTERTV WQYHFRTWPD HGVPSDPGGV LDFLEEVHHK DATA SEQUENCE QESIMDAGPV VVHCSAGIGR TGTFIVIDIL IDIIREKGVD CDIDVPKTIQ DATA SEQUENCE MVRSQRSGMV QTEAQYRFIY MAVQHYIETL QRR 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 246 G HA2 0.000 nan 3.960 nan 0.000 0.244 246 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 246 G C 0.000 174.852 174.900 -0.080 0.000 0.946 246 G CA 0.000 44.999 45.100 -0.169 0.000 0.502 247 F N 0.263 120.232 119.950 0.032 0.000 2.095 247 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 247 F C 3.362 179.210 175.800 0.080 0.000 1.104 247 F CA 2.500 60.526 58.000 0.042 0.000 1.232 247 F CB -0.218 38.788 39.000 0.009 0.000 0.987 247 F HN 0.722 nan 8.300 nan 0.000 0.475 248 W N 0.784 122.240 121.300 0.259 0.000 2.317 248 W HA -0.207 4.452 4.660 -0.002 0.000 0.318 248 W C 2.583 179.207 176.519 0.174 0.000 1.227 248 W CA 2.681 60.143 57.345 0.196 0.000 1.269 248 W CB -1.456 28.081 29.460 0.128 0.000 1.155 248 W HN 0.246 nan 8.180 nan 0.000 0.484 249 E N 0.285 120.556 120.200 0.119 0.000 2.038 249 E HA -0.262 4.086 4.350 -0.002 0.000 0.195 249 E C 1.679 178.339 176.600 0.100 0.000 1.000 249 E CA 1.787 58.238 56.400 0.084 0.000 0.803 249 E CB -1.235 28.493 29.700 0.047 0.000 0.750 249 E HN 0.777 nan 8.360 nan 0.000 0.448 250 E N -1.217 119.063 120.200 0.133 0.000 2.058 250 E HA -0.081 4.267 4.350 -0.002 0.000 0.194 250 E C 1.993 178.697 176.600 0.174 0.000 0.997 250 E CA 1.229 57.714 56.400 0.142 0.000 0.801 250 E CB -0.257 29.549 29.700 0.176 0.000 0.746 250 E HN 0.541 nan 8.360 nan 0.000 0.450 251 F N 1.692 121.686 119.950 0.073 0.000 2.146 251 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 251 F C 2.600 178.417 175.800 0.030 0.000 1.096 251 F CA 1.995 60.023 58.000 0.047 0.000 1.275 251 F CB -0.609 38.418 39.000 0.045 0.000 1.008 251 F HN 0.031 nan 8.300 nan 0.000 0.480 252 E N -0.474 119.748 120.200 0.037 0.000 2.085 252 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 252 E C 2.023 178.560 176.600 -0.105 0.000 0.994 252 E CA 2.003 58.364 56.400 -0.064 0.000 0.801 252 E CB -1.692 28.024 29.700 0.026 0.000 0.743 252 E HN 0.482 nan 8.360 nan 0.000 0.453 253 T N 0.849 115.374 114.554 -0.049 0.000 2.708 253 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 253 T C 2.166 176.811 174.700 -0.091 0.000 1.037 253 T CA 1.318 63.390 62.100 -0.046 0.000 1.146 253 T CB -0.332 68.534 68.868 -0.004 0.000 0.865 253 T HN 0.360 nan 8.240 nan 0.000 0.435 254 L N 0.834 121.980 121.223 -0.128 0.000 2.012 254 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 254 L C 3.064 179.785 176.870 -0.248 0.000 1.073 254 L CA 1.211 55.950 54.840 -0.170 0.000 0.748 254 L CB -0.559 41.396 42.059 -0.173 0.000 0.891 254 L HN 0.209 nan 8.230 nan 0.000 0.431 255 Q N -0.159 119.408 119.800 -0.388 0.000 2.119 255 Q HA -0.214 4.125 4.340 -0.002 0.000 0.201 255 Q C 2.185 178.064 176.000 -0.202 0.000 0.972 255 Q CA 1.428 57.019 55.803 -0.353 0.000 0.847 255 Q CB -0.299 28.172 28.738 -0.444 0.000 0.903 255 Q HN 0.634 nan 8.270 nan 0.000 0.433 256 Q N 0.449 120.156 119.800 -0.154 0.000 2.170 256 Q HA -0.173 4.165 4.340 -0.002 0.000 0.203 256 Q C 1.977 177.917 176.000 -0.100 0.000 0.976 256 Q CA 1.052 56.795 55.803 -0.100 0.000 0.858 256 Q CB -0.109 28.593 28.738 -0.059 0.000 0.907 256 Q HN 0.491 nan 8.270 nan 0.000 0.433 257 Q N 0.384 120.123 119.800 -0.101 0.000 2.291 257 Q HA -0.119 4.219 4.340 -0.002 0.000 0.205 257 Q C 1.294 177.224 176.000 -0.117 0.000 0.970 257 Q CA 0.735 56.486 55.803 -0.087 0.000 0.876 257 Q CB 0.183 28.881 28.738 -0.067 0.000 0.935 257 Q HN 0.396 nan 8.270 nan 0.000 0.455 258 E N -0.511 119.605 120.200 -0.141 0.000 2.478 258 E HA -0.040 4.309 4.350 -0.002 0.000 0.194 258 E C 1.622 178.092 176.600 -0.216 0.000 1.045 258 E CA -0.106 56.200 56.400 -0.156 0.000 0.868 258 E CB 0.186 29.807 29.700 -0.133 0.000 0.885 258 E HN 0.368 nan 8.360 nan 0.000 0.505 259 C N 1.769 120.926 119.300 -0.240 0.000 2.413 259 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 259 C C 2.462 177.033 174.990 -0.699 0.000 1.265 259 C CA 1.305 60.123 59.018 -0.334 0.000 1.752 259 C CB -0.793 26.811 27.740 -0.228 0.000 1.998 259 C HN 0.484 nan 8.230 nan 0.000 0.489 260 K N 1.094 121.050 120.400 -0.740 0.000 2.442 260 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 260 K C 1.498 177.667 176.600 -0.719 0.000 1.042 260 K CA 1.193 56.777 56.287 -1.172 0.000 0.958 260 K CB -0.433 31.779 32.500 -0.480 0.000 0.766 260 K HN 0.435 nan 8.250 nan 0.000 0.474 261 L N 0.999 121.969 121.223 -0.421 0.000 2.362 261 L HA -0.062 4.276 4.340 -0.002 0.000 0.219 261 L C 1.824 178.561 176.870 -0.222 0.000 1.134 261 L CA 0.651 55.348 54.840 -0.238 0.000 0.807 261 L CB -0.297 41.668 42.059 -0.156 0.000 0.927 261 L HN 0.210 nan 8.230 nan 0.000 0.447 262 L N -1.843 119.177 121.223 -0.338 0.000 2.558 262 L HA 0.008 4.346 4.340 -0.002 0.000 0.225 262 L C 0.303 177.135 176.870 -0.062 0.000 1.128 262 L CA -0.189 54.539 54.840 -0.187 0.000 0.868 262 L CB -0.302 41.650 42.059 -0.180 0.000 1.006 262 L HN 0.041 nan 8.230 nan 0.000 0.454 263 Y N 0.680 120.857 120.300 -0.205 0.000 2.326 263 Y HA 0.361 4.909 4.550 -0.002 0.000 0.333 263 Y C 0.932 176.833 175.900 0.003 0.000 1.240 263 Y CA -1.769 56.200 58.100 -0.219 0.000 1.365 263 Y CB 0.646 38.791 38.460 -0.526 0.000 1.289 263 Y HN -0.008 nan 8.280 nan 0.000 0.548 264 S N 1.604 117.475 115.700 0.285 0.000 2.634 264 S HA 0.776 5.245 4.470 -0.002 0.000 0.296 264 S C -0.377 174.413 174.600 0.317 0.000 1.104 264 S CA -1.246 57.103 58.200 0.249 0.000 0.920 264 S CB 2.473 65.766 63.200 0.155 0.000 1.111 264 S HN 0.661 nan 8.310 nan 0.000 0.493 265 R N 0.027 120.665 120.500 0.229 0.000 2.688 265 R HA 0.295 4.634 4.340 -0.002 0.000 0.396 265 R C 0.482 176.849 176.300 0.113 0.000 1.081 265 R CA -0.236 55.976 56.100 0.188 0.000 1.093 265 R CB 0.257 30.654 30.300 0.161 0.000 1.338 265 R HN 0.613 nan 8.270 nan 0.000 0.613 266 K N 0.714 121.175 120.400 0.102 0.000 2.103 266 K HA -0.055 4.264 4.320 -0.002 0.000 0.204 266 K C 1.390 178.001 176.600 0.018 0.000 1.052 266 K CA 0.826 57.146 56.287 0.054 0.000 0.945 266 K CB 0.323 32.856 32.500 0.055 0.000 0.722 266 K HN 0.099 nan 8.250 nan 0.000 0.443 267 E N 0.334 120.562 120.200 0.045 0.000 2.085 267 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 267 E C 2.156 178.649 176.600 -0.178 0.000 0.994 267 E CA 1.400 57.800 56.400 0.001 0.000 0.801 267 E CB -0.376 29.399 29.700 0.125 0.000 0.743 267 E HN 0.453 nan 8.360 nan 0.000 0.453 268 G N 0.713 109.465 108.800 -0.079 0.000 2.509 268 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.218 268 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.218 268 G C 1.346 176.116 174.900 -0.215 0.000 1.124 268 G CA 0.199 45.158 45.100 -0.234 0.000 0.776 268 G HN 0.258 nan 8.290 nan 0.000 0.547 269 Q N -0.382 119.346 119.800 -0.120 0.000 2.392 269 Q HA 0.165 4.503 4.340 -0.002 0.000 0.203 269 Q C 0.694 176.636 176.000 -0.098 0.000 0.917 269 Q CA -0.378 55.377 55.803 -0.081 0.000 0.939 269 Q CB 0.418 29.140 28.738 -0.027 0.000 1.063 269 Q HN 0.332 nan 8.270 nan 0.000 0.516 270 R N 1.163 121.577 120.500 -0.142 0.000 2.640 270 R HA -0.043 4.296 4.340 -0.002 0.000 0.270 270 R C 1.197 177.429 176.300 -0.114 0.000 1.024 270 R CA -0.092 55.937 56.100 -0.119 0.000 1.085 270 R CB 0.412 30.631 30.300 -0.135 0.000 0.963 270 R HN 0.125 nan 8.270 nan 0.000 0.426 271 Q N 2.125 121.882 119.800 -0.072 0.000 2.152 271 Q HA -0.231 4.107 4.340 -0.002 0.000 0.206 271 Q C 1.268 177.228 176.000 -0.067 0.000 0.985 271 Q CA 1.916 57.684 55.803 -0.059 0.000 0.863 271 Q CB 0.003 28.718 28.738 -0.038 0.000 0.904 271 Q HN 0.582 nan 8.270 nan 0.000 0.422 272 E N 0.100 120.256 120.200 -0.073 0.000 2.347 272 E HA -0.059 4.289 4.350 -0.002 0.000 0.196 272 E C 1.119 177.666 176.600 -0.089 0.000 1.008 272 E CA 0.507 56.870 56.400 -0.062 0.000 0.852 272 E CB 0.066 29.739 29.700 -0.047 0.000 0.783 272 E HN 0.281 nan 8.360 nan 0.000 0.505 273 N N -0.069 118.531 118.700 -0.167 0.000 2.236 273 N HA 0.025 4.763 4.740 -0.002 0.000 0.196 273 N C 0.874 176.281 175.510 -0.171 0.000 1.114 273 N CA 0.097 52.992 53.050 -0.257 0.000 0.859 273 N CB 0.420 38.493 38.487 -0.690 0.000 0.982 273 N HN -0.008 nan 8.380 nan 0.000 0.493 274 K N 1.659 121.993 120.400 -0.111 0.000 2.074 274 K HA -0.091 4.228 4.320 -0.002 0.000 0.209 274 K C 1.073 177.650 176.600 -0.039 0.000 1.048 274 K CA 1.072 57.318 56.287 -0.069 0.000 0.926 274 K CB -0.442 32.028 32.500 -0.050 0.000 0.713 274 K HN 0.399 nan 8.250 nan 0.000 0.444 275 N N 0.837 119.519 118.700 -0.030 0.000 2.370 275 N HA -0.043 4.695 4.740 -0.002 0.000 0.198 275 N C 0.551 176.061 175.510 0.000 0.000 1.156 275 N CA 0.358 53.397 53.050 -0.018 0.000 0.839 275 N CB 0.155 38.632 38.487 -0.017 0.000 0.989 275 N HN 0.162 nan 8.380 nan 0.000 0.468 276 K N -0.471 119.948 120.400 0.030 0.000 2.358 276 K HA 0.192 4.511 4.320 -0.002 0.000 0.200 276 K C -0.454 176.215 176.600 0.114 0.000 1.030 276 K CA -0.243 56.101 56.287 0.095 0.000 1.097 276 K CB 0.393 33.023 32.500 0.217 0.000 0.862 276 K HN 0.111 nan 8.250 nan 0.000 0.534 277 N N 1.309 120.049 118.700 0.067 0.000 2.408 277 N HA 0.122 4.861 4.740 -0.002 0.000 0.280 277 N C 0.218 175.702 175.510 -0.044 0.000 1.002 277 N CA -0.178 52.902 53.050 0.051 0.000 0.907 277 N CB 1.892 40.423 38.487 0.073 0.000 1.161 277 N HN 0.012 nan 8.380 nan 0.000 0.488 278 R N 1.881 122.320 120.500 -0.102 0.000 2.092 278 R HA -0.025 4.314 4.340 -0.002 0.000 0.231 278 R C -0.369 175.616 176.300 -0.524 0.000 1.119 278 R CA 1.383 57.281 56.100 -0.338 0.000 0.970 278 R CB 0.180 30.214 30.300 -0.444 0.000 0.864 278 R HN 0.513 nan 8.270 nan 0.000 0.440 279 Y N 0.524 120.822 120.300 -0.004 0.000 2.331 279 Y HA 0.187 4.736 4.550 -0.002 0.000 0.334 279 Y C 0.537 176.436 175.900 -0.002 0.000 0.960 279 Y CA -1.060 57.038 58.100 -0.005 0.000 1.130 279 Y CB 1.862 40.317 38.460 -0.009 0.000 1.164 279 Y HN -0.031 nan 8.280 nan 0.000 0.458 280 K N 0.518 120.986 120.400 0.113 0.000 2.211 280 K HA -0.184 4.135 4.320 -0.002 0.000 0.204 280 K C 0.545 177.184 176.600 0.066 0.000 1.047 280 K CA 1.949 58.274 56.287 0.064 0.000 0.935 280 K CB 0.030 32.551 32.500 0.035 0.000 0.728 280 K HN 0.649 nan 8.250 nan 0.000 0.452 281 N N 1.129 119.879 118.700 0.083 0.000 2.336 281 N HA 0.028 4.767 4.740 -0.002 0.000 0.189 281 N C 0.085 175.614 175.510 0.032 0.000 1.113 281 N CA 0.104 53.183 53.050 0.049 0.000 0.858 281 N CB 0.208 38.717 38.487 0.037 0.000 0.970 281 N HN 0.254 nan 8.380 nan 0.000 0.471 282 I N 1.737 122.342 120.570 0.058 0.000 2.405 282 I HA 0.348 4.517 4.170 -0.002 0.000 0.280 282 I C -0.774 175.359 176.117 0.027 0.000 1.027 282 I CA -0.471 60.839 61.300 0.016 0.000 1.161 282 I CB 1.087 39.097 38.000 0.018 0.000 1.300 282 I HN -0.164 nan 8.210 nan 0.000 0.463 283 L N 7.582 128.792 121.223 -0.022 0.000 2.388 283 L HA 0.630 4.969 4.340 -0.002 0.000 0.264 283 L C -2.458 174.361 176.870 -0.085 0.000 0.998 283 L CA -1.972 52.874 54.840 0.009 0.000 0.817 283 L CB 2.590 44.673 42.059 0.040 0.000 1.338 283 L HN 0.280 nan 8.230 nan 0.000 0.414 284 P HA 0.158 nan 4.420 nan 0.000 0.275 284 P C -0.796 176.484 177.300 -0.035 0.000 1.227 284 P CA -0.298 62.742 63.100 -0.100 0.000 0.781 284 P CB 0.404 32.072 31.700 -0.054 0.000 0.906 285 F N 1.748 121.688 119.950 -0.015 0.000 2.572 285 F HA -0.025 4.501 4.527 -0.002 0.000 0.370 285 F C 1.851 177.636 175.800 -0.025 0.000 1.103 285 F CA 0.546 58.541 58.000 -0.007 0.000 1.286 285 F CB -0.415 38.508 39.000 -0.129 0.000 1.105 285 F HN 0.323 nan 8.300 nan 0.000 0.583 286 D N 0.988 121.555 120.400 0.278 0.000 2.149 286 D HA -0.215 4.424 4.640 -0.002 0.000 0.198 286 D C 2.150 178.521 176.300 0.118 0.000 0.990 286 D CA 1.743 55.848 54.000 0.176 0.000 0.839 286 D CB -0.355 40.552 40.800 0.177 0.000 0.948 286 D HN 0.676 nan 8.370 nan 0.000 0.460 287 H N -0.207 118.874 119.070 0.018 0.000 2.547 287 H HA 0.063 4.618 4.556 -0.002 0.000 0.272 287 H C 1.140 176.449 175.328 -0.031 0.000 0.989 287 H CA 1.588 57.617 56.048 -0.031 0.000 1.214 287 H CB -0.188 29.514 29.762 -0.101 0.000 1.389 287 H HN 0.179 nan 8.280 nan 0.000 0.577 288 T N -1.617 112.674 114.554 -0.438 0.000 3.043 288 T HA 0.153 4.501 4.350 -0.002 0.000 0.272 288 T C 0.910 175.518 174.700 -0.152 0.000 0.990 288 T CA -0.726 61.194 62.100 -0.300 0.000 0.897 288 T CB 0.295 68.929 68.868 -0.390 0.000 1.111 288 T HN 0.455 nan 8.240 nan 0.000 0.529 289 R N 1.229 121.666 120.500 -0.105 0.000 2.734 289 R HA 0.437 4.776 4.340 -0.002 0.000 0.266 289 R C -0.688 175.552 176.300 -0.100 0.000 1.044 289 R CA -0.572 55.474 56.100 -0.091 0.000 1.128 289 R CB 0.209 30.481 30.300 -0.047 0.000 1.010 289 R HN 0.023 nan 8.270 nan 0.000 0.461 290 V N 3.678 123.510 119.914 -0.136 0.000 2.439 290 V HA 0.092 4.211 4.120 -0.002 0.000 0.271 290 V C 0.115 176.110 176.094 -0.166 0.000 1.040 290 V CA -0.424 61.791 62.300 -0.140 0.000 1.002 290 V CB 1.132 32.859 31.823 -0.160 0.000 1.000 290 V HN 0.521 nan 8.190 nan 0.000 0.477 291 V N 7.220 127.034 119.914 -0.167 0.000 2.383 291 V HA 0.350 4.469 4.120 -0.002 0.000 0.275 291 V C 0.105 175.933 176.094 -0.444 0.000 1.036 291 V CA -0.457 61.700 62.300 -0.238 0.000 0.889 291 V CB 1.353 33.063 31.823 -0.188 0.000 0.985 291 V HN 0.627 nan 8.190 nan 0.000 0.459 292 L N 6.182 127.201 121.223 -0.339 0.000 2.281 292 L HA 0.478 4.817 4.340 -0.002 0.000 0.285 292 L C 0.311 176.990 176.870 -0.317 0.000 1.074 292 L CA -0.396 54.269 54.840 -0.291 0.000 0.817 292 L CB 0.265 42.246 42.059 -0.129 0.000 1.168 292 L HN 0.638 nan 8.230 nan 0.000 0.434 293 H N 2.642 121.729 119.070 0.027 0.000 2.523 293 H HA 0.185 4.740 4.556 -0.002 0.000 0.345 293 H C -0.052 175.298 175.328 0.037 0.000 1.261 293 H CA -0.606 55.461 56.048 0.032 0.000 1.343 293 H CB 1.168 30.950 29.762 0.032 0.000 1.650 293 H HN 0.606 nan 8.280 nan 0.000 0.591 294 D N -0.354 120.144 120.400 0.163 0.000 2.870 294 D HA -0.117 4.522 4.640 -0.002 0.000 0.228 294 D C 0.748 177.085 176.300 0.062 0.000 1.147 294 D CA 1.095 55.155 54.000 0.099 0.000 0.757 294 D CB -1.334 39.530 40.800 0.107 0.000 1.091 294 D HN 0.765 nan 8.370 nan 0.000 0.429 295 G N -0.031 108.802 108.800 0.054 0.000 2.588 295 G HA2 0.290 4.249 3.960 -0.002 0.000 0.281 295 G HA3 0.290 4.249 3.960 -0.002 0.000 0.281 295 G C -0.113 174.807 174.900 0.032 0.000 1.236 295 G CA -0.327 44.796 45.100 0.038 0.000 0.969 295 G HN 0.075 nan 8.290 nan 0.000 0.504 296 D N 0.392 120.809 120.400 0.027 0.000 2.451 296 D HA 0.045 4.684 4.640 -0.002 0.000 0.254 296 D C -0.868 175.445 176.300 0.023 0.000 1.204 296 D CA -1.503 52.510 54.000 0.022 0.000 0.896 296 D CB 1.463 42.276 40.800 0.021 0.000 1.136 296 D HN -0.004 nan 8.370 nan 0.000 0.499 297 P HA -0.076 nan 4.420 nan 0.000 0.230 297 P C 0.623 177.933 177.300 0.017 0.000 1.158 297 P CA 0.535 63.647 63.100 0.020 0.000 0.769 297 P CB 0.339 32.050 31.700 0.018 0.000 0.807 298 N N -0.148 118.560 118.700 0.015 0.000 2.494 298 N HA -0.044 4.695 4.740 -0.002 0.000 0.182 298 N C 0.029 175.546 175.510 0.013 0.000 1.076 298 N CA 0.552 53.609 53.050 0.012 0.000 0.908 298 N CB 0.080 38.573 38.487 0.010 0.000 0.967 298 N HN 0.168 nan 8.380 nan 0.000 0.449 299 E N 1.197 121.407 120.200 0.016 0.000 2.152 299 E HA 0.140 4.488 4.350 -0.002 0.000 0.285 299 E C -1.584 175.027 176.600 0.018 0.000 1.043 299 E CA -1.373 55.038 56.400 0.018 0.000 0.839 299 E CB 1.598 31.312 29.700 0.023 0.000 1.069 299 E HN 0.236 nan 8.360 nan 0.000 0.399 300 P HA -0.105 nan 4.420 nan 0.000 0.216 300 P C 0.030 177.340 177.300 0.016 0.000 1.150 300 P CA 0.856 63.964 63.100 0.012 0.000 0.843 300 P CB 0.319 32.023 31.700 0.006 0.000 0.787 301 V N -0.470 119.454 119.914 0.017 0.000 2.409 301 V HA 0.230 4.349 4.120 -0.002 0.000 0.290 301 V C 0.510 176.629 176.094 0.041 0.000 1.017 301 V CA -0.069 62.246 62.300 0.026 0.000 0.841 301 V CB 1.432 33.261 31.823 0.010 0.000 1.003 301 V HN 0.043 nan 8.190 nan 0.000 0.426 302 S N 0.646 116.374 115.700 0.046 0.000 2.819 302 S HA 0.083 4.551 4.470 -0.002 0.000 0.249 302 S C 0.638 175.264 174.600 0.043 0.000 1.030 302 S CA 0.109 58.338 58.200 0.048 0.000 1.052 302 S CB 0.097 63.320 63.200 0.038 0.000 1.017 302 S HN 0.785 nan 8.310 nan 0.000 0.576 303 D N 0.111 120.543 120.400 0.054 0.000 2.363 303 D HA 0.095 4.734 4.640 -0.002 0.000 0.214 303 D C -0.079 176.243 176.300 0.037 0.000 1.093 303 D CA -0.366 53.640 54.000 0.011 0.000 0.837 303 D CB -0.295 40.507 40.800 0.005 0.000 0.948 303 D HN 0.512 nan 8.370 nan 0.000 0.507 304 Y N 0.798 121.070 120.300 -0.047 0.000 2.352 304 Y HA 0.565 5.113 4.550 -0.002 0.000 0.339 304 Y C -1.145 174.728 175.900 -0.046 0.000 0.992 304 Y CA -1.264 56.809 58.100 -0.045 0.000 1.100 304 Y CB 1.123 39.566 38.460 -0.029 0.000 1.192 304 Y HN -0.054 nan 8.280 nan 0.000 0.458 305 I N 5.645 125.723 120.570 -0.819 0.000 2.802 305 I HA 0.326 4.495 4.170 -0.002 0.000 0.298 305 I C -1.264 174.277 176.117 -0.959 0.000 1.176 305 I CA -0.921 59.957 61.300 -0.703 0.000 1.025 305 I CB 1.745 39.549 38.000 -0.328 0.000 1.243 305 I HN 0.667 nan 8.210 nan 0.000 0.424 306 N N 6.022 124.363 118.700 -0.598 0.000 2.549 306 N HA 0.506 5.245 4.740 -0.002 0.000 0.267 306 N C -1.208 174.169 175.510 -0.221 0.000 1.182 306 N CA 0.261 53.110 53.050 -0.336 0.000 1.019 306 N CB 0.158 38.602 38.487 -0.072 0.000 1.380 306 N HN 0.682 nan 8.380 nan 0.000 0.505 307 A N 2.866 125.541 122.820 -0.242 0.000 2.594 307 A HA 0.609 4.927 4.320 -0.002 0.000 0.296 307 A C -1.280 176.213 177.584 -0.152 0.000 1.061 307 A CA -0.899 51.038 52.037 -0.168 0.000 0.689 307 A CB 1.049 19.945 19.000 -0.174 0.000 1.280 307 A HN 0.584 nan 8.150 nan 0.000 0.406 308 N N 0.289 118.923 118.700 -0.110 0.000 2.242 308 N HA 0.594 5.332 4.740 -0.002 0.000 0.292 308 N C -0.937 174.535 175.510 -0.064 0.000 1.125 308 N CA -0.717 52.275 53.050 -0.097 0.000 0.783 308 N CB 1.578 40.009 38.487 -0.094 0.000 1.558 308 N HN 0.538 nan 8.380 nan 0.000 0.472 309 I N 2.043 122.576 120.570 -0.062 0.000 2.529 309 I HA 0.209 4.378 4.170 -0.002 0.000 0.284 309 I C -0.270 175.845 176.117 -0.003 0.000 1.082 309 I CA -0.074 61.209 61.300 -0.028 0.000 1.406 309 I CB 0.169 38.147 38.000 -0.038 0.000 1.405 309 I HN 0.445 nan 8.210 nan 0.000 0.548 310 I N 7.272 127.876 120.570 0.058 0.000 2.382 310 I HA 0.364 4.533 4.170 -0.002 0.000 0.285 310 I C -0.076 176.127 176.117 0.144 0.000 1.007 310 I CA -0.451 60.905 61.300 0.093 0.000 1.142 310 I CB 1.236 39.300 38.000 0.107 0.000 1.289 310 I HN 0.414 nan 8.210 nan 0.000 0.453 311 M N 7.726 127.376 119.600 0.085 0.000 2.149 311 M HA 0.395 4.873 4.480 -0.002 0.000 0.342 311 M C -2.395 173.955 176.300 0.083 0.000 1.068 311 M CA -1.547 53.796 55.300 0.072 0.000 0.991 311 M CB 1.933 34.551 32.600 0.030 0.000 1.596 311 M HN 0.160 nan 8.290 nan 0.000 0.439 312 P HA 0.370 nan 4.420 nan 0.000 0.271 312 P C -0.499 176.830 177.300 0.048 0.000 1.218 312 P CA 0.226 63.375 63.100 0.082 0.000 0.780 312 P CB 0.612 32.373 31.700 0.101 0.000 0.901 326 S N 1.893 117.365 115.700 -0.380 0.000 2.715 326 S HA 0.764 5.233 4.470 -0.002 0.000 0.307 326 S C -1.039 173.204 174.600 -0.594 0.000 1.119 326 S CA -0.655 57.328 58.200 -0.361 0.000 0.937 326 S CB 1.103 64.228 63.200 -0.125 0.000 1.150 326 S HN 0.468 nan 8.310 nan 0.000 0.521 327 Y N -0.979 119.305 120.300 -0.027 0.000 2.576 327 Y HA 0.661 5.210 4.550 -0.002 0.000 0.346 327 Y C -0.496 175.378 175.900 -0.042 0.000 1.018 327 Y CA -1.143 56.939 58.100 -0.030 0.000 1.050 327 Y CB 1.563 40.009 38.460 -0.022 0.000 1.280 327 Y HN 0.575 nan 8.280 nan 0.000 0.474 328 I N 2.050 122.692 120.570 0.119 0.000 2.389 328 I HA 0.590 4.759 4.170 -0.002 0.000 0.288 328 I C -0.573 175.571 176.117 0.044 0.000 0.999 328 I CA -0.831 60.490 61.300 0.036 0.000 1.129 328 I CB 1.542 39.517 38.000 -0.041 0.000 1.288 328 I HN 0.722 nan 8.210 nan 0.000 0.444 329 A N 4.767 127.595 122.820 0.012 0.000 2.252 329 A HA 0.706 5.025 4.320 -0.002 0.000 0.309 329 A C -0.178 177.389 177.584 -0.028 0.000 1.285 329 A CA -0.229 51.802 52.037 -0.010 0.000 0.900 329 A CB 0.846 19.825 19.000 -0.034 0.000 1.157 329 A HN 0.641 nan 8.150 nan 0.000 0.536 330 T N 1.320 115.873 114.554 -0.002 0.000 2.864 330 T HA 0.504 4.853 4.350 -0.002 0.000 0.299 330 T C -0.387 174.315 174.700 0.003 0.000 1.166 330 T CA -0.571 61.517 62.100 -0.020 0.000 1.007 330 T CB 1.175 70.026 68.868 -0.028 0.000 1.219 330 T HN 0.862 nan 8.240 nan 0.000 0.506 331 Q N 1.408 121.188 119.800 -0.033 0.000 2.368 331 Q HA 0.580 4.919 4.340 -0.002 0.000 0.237 331 Q C 0.630 176.552 176.000 -0.129 0.000 0.987 331 Q CA -0.798 54.990 55.803 -0.025 0.000 0.896 331 Q CB 0.251 28.984 28.738 -0.009 0.000 1.241 331 Q HN 0.745 nan 8.270 nan 0.000 0.485 332 G N 0.618 109.353 108.800 -0.107 0.000 2.491 332 G HA2 0.143 4.102 3.960 -0.002 0.000 0.238 332 G HA3 0.143 4.102 3.960 -0.002 0.000 0.238 332 G C -0.285 174.432 174.900 -0.305 0.000 1.277 332 G CA -0.697 44.241 45.100 -0.270 0.000 0.851 332 G HN 0.799 nan 8.290 nan 0.000 0.573 333 C N 1.215 120.236 119.300 -0.465 0.000 2.657 333 C HA 0.209 4.667 4.460 -0.002 0.000 0.420 333 C C 1.093 175.970 174.990 -0.188 0.000 1.323 333 C CA -0.356 58.449 59.018 -0.355 0.000 1.894 333 C CB -0.955 26.528 27.740 -0.428 0.000 2.681 333 C HN 0.518 nan 8.230 nan 0.000 0.613 334 L N 2.285 123.427 121.223 -0.136 0.000 2.416 334 L HA 0.235 4.573 4.340 -0.002 0.000 0.262 334 L C 1.663 178.493 176.870 -0.067 0.000 1.093 334 L CA 0.018 54.804 54.840 -0.090 0.000 0.801 334 L CB 0.504 42.519 42.059 -0.073 0.000 1.191 334 L HN 0.786 nan 8.230 nan 0.000 0.459 335 Q N 1.255 121.028 119.800 -0.046 0.000 2.152 335 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 335 Q C 1.419 177.417 176.000 -0.002 0.000 0.985 335 Q CA 2.131 57.920 55.803 -0.022 0.000 0.863 335 Q CB -0.511 28.216 28.738 -0.019 0.000 0.904 335 Q HN 0.861 nan 8.270 nan 0.000 0.422 336 N N -0.707 117.989 118.700 -0.007 0.000 2.398 336 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 336 N C 1.108 176.626 175.510 0.013 0.000 1.122 336 N CA 1.207 54.262 53.050 0.009 0.000 0.866 336 N CB 0.077 38.567 38.487 0.006 0.000 0.970 336 N HN 0.586 nan 8.380 nan 0.000 0.462 337 T N -4.242 110.307 114.554 -0.008 0.000 3.043 337 T HA 0.240 4.589 4.350 -0.002 0.000 0.272 337 T C 1.500 176.188 174.700 -0.021 0.000 0.990 337 T CA -0.196 61.897 62.100 -0.012 0.000 0.897 337 T CB -0.229 68.617 68.868 -0.036 0.000 1.111 337 T HN -0.142 nan 8.240 nan 0.000 0.529 338 V N 2.987 122.891 119.914 -0.016 0.000 2.287 338 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 338 V C 2.593 178.763 176.094 0.127 0.000 1.053 338 V CA 2.202 64.493 62.300 -0.013 0.000 1.027 338 V CB -0.745 31.098 31.823 0.034 0.000 0.646 338 V HN 0.515 nan 8.190 nan 0.000 0.447 339 N N 0.325 119.132 118.700 0.178 0.000 2.166 339 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 339 N C 1.507 177.115 175.510 0.164 0.000 1.019 339 N CA 1.598 54.786 53.050 0.230 0.000 0.856 339 N CB -0.563 38.029 38.487 0.175 0.000 0.993 339 N HN 0.505 nan 8.380 nan 0.000 0.426 340 D N 0.158 120.609 120.400 0.086 0.000 2.117 340 D HA -0.142 4.496 4.640 -0.002 0.000 0.197 340 D C 1.730 178.023 176.300 -0.012 0.000 0.987 340 D CA 0.508 54.526 54.000 0.030 0.000 0.829 340 D CB -0.527 40.273 40.800 0.001 0.000 0.961 340 D HN 0.226 nan 8.370 nan 0.000 0.460 341 F N 0.003 119.824 119.950 -0.215 0.000 2.095 341 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 341 F C 2.033 177.612 175.800 -0.369 0.000 1.104 341 F CA 1.522 59.274 58.000 -0.413 0.000 1.232 341 F CB -0.458 38.126 39.000 -0.694 0.000 0.987 341 F HN -0.038 nan 8.300 nan 0.000 0.475 342 W N 0.564 121.847 121.300 -0.027 0.000 2.402 342 W HA -0.048 4.611 4.660 -0.002 0.000 0.286 342 W C 2.584 179.075 176.519 -0.046 0.000 1.221 342 W CA 0.894 58.209 57.345 -0.051 0.000 1.257 342 W CB -0.349 29.150 29.460 0.066 0.000 1.120 342 W HN -0.159 nan 8.180 nan 0.000 0.551 343 R N -0.129 120.470 120.500 0.165 0.000 2.091 343 R HA -0.212 4.127 4.340 -0.002 0.000 0.238 343 R C 2.215 178.550 176.300 0.059 0.000 1.136 343 R CA 1.914 58.076 56.100 0.103 0.000 0.959 343 R CB -0.697 29.636 30.300 0.055 0.000 0.856 343 R HN 0.273 nan 8.270 nan 0.000 0.437 344 M N 0.461 120.007 119.600 -0.090 0.000 2.077 344 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 344 M C 1.996 178.199 176.300 -0.162 0.000 1.070 344 M CA 1.666 56.865 55.300 -0.170 0.000 1.125 344 M CB 0.043 32.457 32.600 -0.310 0.000 1.339 344 M HN -0.006 nan 8.290 nan 0.000 0.409 345 V N 0.611 120.361 119.914 -0.274 0.000 2.287 345 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 345 V C 2.209 178.340 176.094 0.060 0.000 1.053 345 V CA 2.303 64.501 62.300 -0.169 0.000 1.027 345 V CB -1.065 30.633 31.823 -0.208 0.000 0.646 345 V HN 0.577 nan 8.190 nan 0.000 0.447 346 F N 0.570 120.538 119.950 0.029 0.000 2.075 346 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 346 F C 2.714 178.525 175.800 0.019 0.000 1.113 346 F CA 2.432 60.462 58.000 0.051 0.000 1.218 346 F CB -0.356 38.689 39.000 0.076 0.000 0.984 346 F HN 0.118 nan 8.300 nan 0.000 0.472 347 Q N -0.000 119.911 119.800 0.185 0.000 2.124 347 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 347 Q C 1.604 177.590 176.000 -0.023 0.000 0.977 347 Q CA 1.745 57.602 55.803 0.090 0.000 0.850 347 Q CB -0.172 28.640 28.738 0.123 0.000 0.901 347 Q HN 0.399 nan 8.270 nan 0.000 0.429 348 E N 0.364 120.539 120.200 -0.043 0.000 2.502 348 E HA -0.062 4.286 4.350 -0.002 0.000 0.194 348 E C 0.251 176.802 176.600 -0.081 0.000 1.062 348 E CA 0.234 56.597 56.400 -0.062 0.000 0.867 348 E CB -0.114 29.541 29.700 -0.076 0.000 0.888 348 E HN 0.409 nan 8.360 nan 0.000 0.510 349 N N 0.848 119.478 118.700 -0.116 0.000 2.714 349 N HA -0.165 4.574 4.740 -0.002 0.000 0.250 349 N C -1.109 174.365 175.510 -0.060 0.000 1.117 349 N CA 0.674 53.651 53.050 -0.121 0.000 0.719 349 N CB -1.387 37.030 38.487 -0.116 0.000 1.081 349 N HN -0.088 nan 8.380 nan 0.000 0.557 350 S N 0.163 115.836 115.700 -0.046 0.000 2.549 350 S HA 0.175 4.643 4.470 -0.002 0.000 0.286 350 S C 1.295 175.923 174.600 0.047 0.000 1.314 350 S CA -0.221 57.970 58.200 -0.016 0.000 1.062 350 S CB 1.037 64.209 63.200 -0.046 0.000 0.865 350 S HN 0.241 nan 8.310 nan 0.000 0.498 351 R N 1.081 121.632 120.500 0.085 0.000 2.476 351 R HA 0.287 4.626 4.340 -0.002 0.000 0.276 351 R C -0.685 175.784 176.300 0.283 0.000 0.941 351 R CA 0.166 56.373 56.100 0.178 0.000 1.088 351 R CB 0.174 30.586 30.300 0.187 0.000 1.216 351 R HN 0.422 nan 8.270 nan 0.000 0.533 352 V N 1.987 122.029 119.914 0.214 0.000 2.686 352 V HA 0.499 4.618 4.120 -0.002 0.000 0.306 352 V C -0.491 175.728 176.094 0.208 0.000 1.065 352 V CA -0.774 61.686 62.300 0.268 0.000 0.894 352 V CB 2.924 34.853 31.823 0.177 0.000 1.004 352 V HN -0.045 nan 8.190 nan 0.000 0.424 353 I N 4.146 124.880 120.570 0.272 0.000 2.465 353 I HA 0.532 4.701 4.170 -0.002 0.000 0.291 353 I C -0.741 175.520 176.117 0.239 0.000 1.014 353 I CA -0.951 60.496 61.300 0.244 0.000 1.093 353 I CB 2.285 40.475 38.000 0.316 0.000 1.267 353 I HN 0.269 nan 8.210 nan 0.000 0.431 354 V N 6.846 126.843 119.914 0.138 0.000 2.328 354 V HA 0.355 4.474 4.120 -0.002 0.000 0.278 354 V C -0.039 175.935 176.094 -0.200 0.000 1.021 354 V CA -0.447 61.900 62.300 0.078 0.000 0.838 354 V CB 1.392 33.240 31.823 0.041 0.000 0.999 354 V HN 0.702 nan 8.190 nan 0.000 0.447 355 M N 4.985 124.451 119.600 -0.223 0.000 2.088 355 M HA 0.298 4.777 4.480 -0.002 0.000 0.346 355 M C 0.943 177.024 176.300 -0.365 0.000 1.111 355 M CA -0.257 54.669 55.300 -0.623 0.000 1.017 355 M CB 1.477 33.754 32.600 -0.539 0.000 1.568 355 M HN 0.751 nan 8.290 nan 0.000 0.445 356 T N -0.327 113.907 114.554 -0.533 0.000 3.069 356 T HA 0.194 4.543 4.350 -0.002 0.000 0.252 356 T C 0.485 175.047 174.700 -0.230 0.000 1.053 356 T CA 0.360 62.131 62.100 -0.548 0.000 0.964 356 T CB -0.434 67.834 68.868 -1.000 0.000 1.005 356 T HN 0.724 nan 8.240 nan 0.000 0.532 357 T N -1.133 113.369 114.554 -0.086 0.000 2.916 357 T HA 0.620 4.968 4.350 -0.002 0.000 0.292 357 T C -0.551 174.286 174.700 0.228 0.000 1.064 357 T CA -1.086 61.044 62.100 0.050 0.000 1.011 357 T CB 2.204 71.091 68.868 0.031 0.000 1.152 357 T HN 0.107 nan 8.240 nan 0.000 0.510 358 K N 0.540 121.068 120.400 0.214 0.000 2.120 358 K HA 0.235 4.553 4.320 -0.002 0.000 0.245 358 K C 1.337 178.067 176.600 0.217 0.000 1.024 358 K CA -0.508 55.932 56.287 0.256 0.000 0.906 358 K CB 0.613 33.203 32.500 0.149 0.000 1.051 358 K HN 0.722 nan 8.250 nan 0.000 0.491 359 E N -0.051 120.284 120.200 0.227 0.000 2.085 359 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 359 E C -0.067 176.588 176.600 0.092 0.000 0.994 359 E CA 0.869 57.358 56.400 0.149 0.000 0.801 359 E CB 0.187 29.955 29.700 0.114 0.000 0.743 359 E HN 0.113 nan 8.360 nan 0.000 0.453 360 V N 1.194 121.160 119.914 0.087 0.000 2.638 360 V HA 0.261 4.380 4.120 -0.002 0.000 0.306 360 V C -0.840 175.295 176.094 0.068 0.000 1.052 360 V CA -0.646 61.691 62.300 0.062 0.000 0.885 360 V CB 1.919 33.767 31.823 0.042 0.000 0.999 360 V HN 0.030 nan 8.190 nan 0.000 0.424 361 E N 3.328 123.568 120.200 0.066 0.000 2.256 361 E HA 0.591 4.940 4.350 -0.002 0.000 0.268 361 E C -0.586 176.049 176.600 0.059 0.000 0.877 361 E CA -1.005 55.436 56.400 0.069 0.000 0.757 361 E CB 2.089 31.841 29.700 0.087 0.000 1.183 361 E HN 0.541 nan 8.360 nan 0.000 0.418 362 R N 1.290 121.821 120.500 0.051 0.000 3.405 362 R HA -0.259 4.079 4.340 -0.002 0.000 0.258 362 R C 0.751 177.074 176.300 0.038 0.000 1.030 362 R CA 0.643 56.769 56.100 0.043 0.000 0.691 362 R CB -1.898 28.432 30.300 0.049 0.000 1.093 362 R HN 1.097 nan 8.270 nan 0.000 0.448 363 G N -0.858 107.962 108.800 0.033 0.000 2.166 363 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 363 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 363 G C -0.088 174.827 174.900 0.026 0.000 0.986 363 G CA 0.822 45.938 45.100 0.026 0.000 0.683 363 G HN 0.259 nan 8.290 nan 0.000 0.527 364 K N 0.362 120.783 120.400 0.035 0.000 2.270 364 K HA 0.565 4.884 4.320 -0.002 0.000 0.255 364 K C -0.157 176.461 176.600 0.030 0.000 0.936 364 K CA -0.598 55.709 56.287 0.033 0.000 0.809 364 K CB 1.830 34.361 32.500 0.052 0.000 1.131 364 K HN 0.132 nan 8.250 nan 0.000 0.427 365 S N 2.330 118.036 115.700 0.011 0.000 2.465 365 S HA 0.074 4.543 4.470 -0.002 0.000 0.280 365 S C 0.711 175.318 174.600 0.012 0.000 1.232 365 S CA -0.189 58.015 58.200 0.006 0.000 1.066 365 S CB 0.157 63.345 63.200 -0.019 0.000 0.929 365 S HN 0.309 nan 8.310 nan 0.000 0.494 366 K N 2.784 123.207 120.400 0.039 0.000 2.308 366 K HA 0.224 4.542 4.320 -0.002 0.000 0.197 366 K C 0.299 176.926 176.600 0.046 0.000 1.049 366 K CA 0.262 56.582 56.287 0.056 0.000 0.991 366 K CB -0.217 32.331 32.500 0.079 0.000 0.836 366 K HN 0.546 nan 8.250 nan 0.000 0.500 367 C N 0.911 120.236 119.300 0.041 0.000 3.094 367 C HA 0.317 4.776 4.460 -0.002 0.000 0.414 367 C C -0.809 174.186 174.990 0.010 0.000 0.993 367 C CA -0.836 58.198 59.018 0.027 0.000 1.217 367 C CB 0.452 28.269 27.740 0.129 0.000 1.603 367 C HN 0.054 nan 8.230 nan 0.000 0.564 368 V N 5.744 125.633 119.914 -0.041 0.000 2.637 368 V HA 0.190 4.309 4.120 -0.002 0.000 0.296 368 V C 0.709 176.742 176.094 -0.102 0.000 1.046 368 V CA 0.111 62.371 62.300 -0.067 0.000 1.066 368 V CB 1.114 32.895 31.823 -0.070 0.000 0.968 368 V HN 0.851 nan 8.190 nan 0.000 0.483 369 K N 4.001 124.240 120.400 -0.269 0.000 2.453 369 K HA -0.041 4.278 4.320 -0.002 0.000 0.280 369 K C 0.257 176.570 176.600 -0.478 0.000 1.045 369 K CA 0.257 56.114 56.287 -0.717 0.000 1.059 369 K CB 0.078 32.074 32.500 -0.839 0.000 0.901 369 K HN 0.803 nan 8.250 nan 0.000 0.475 370 Y N 2.400 122.442 120.300 -0.430 0.000 2.557 370 Y HA 0.289 4.838 4.550 -0.002 0.000 0.247 370 Y C -0.855 175.159 175.900 0.189 0.000 1.164 370 Y CA -1.357 56.643 58.100 -0.166 0.000 1.218 370 Y CB -0.408 37.864 38.460 -0.313 0.000 1.210 370 Y HN 0.470 nan 8.280 nan 0.000 0.529 371 W N 0.878 122.156 121.300 -0.037 0.000 2.706 371 W HA 0.879 5.538 4.660 -0.002 0.000 0.346 371 W C -3.070 173.550 176.519 0.169 0.000 1.071 371 W CA -3.074 54.362 57.345 0.152 0.000 1.206 371 W CB 0.508 29.963 29.460 -0.009 0.000 1.413 371 W HN -0.300 nan 8.180 nan 0.000 0.542 372 P HA 0.113 nan 4.420 nan 0.000 0.276 372 P C -0.208 177.200 177.300 0.179 0.000 1.244 372 P CA -0.072 63.115 63.100 0.144 0.000 0.801 372 P CB 0.862 32.631 31.700 0.115 0.000 1.006 373 D N 0.129 120.576 120.400 0.078 0.000 2.363 373 D HA 0.019 4.658 4.640 -0.002 0.000 0.240 373 D C 0.409 176.729 176.300 0.033 0.000 1.236 373 D CA 0.045 54.096 54.000 0.087 0.000 0.927 373 D CB 0.427 41.248 40.800 0.035 0.000 1.150 373 D HN 0.436 nan 8.370 nan 0.000 0.458 374 E N -0.161 119.999 120.200 -0.067 0.000 2.452 374 E HA -0.131 4.218 4.350 -0.002 0.000 0.261 374 E C -0.246 176.181 176.600 -0.289 0.000 0.987 374 E CA 0.001 56.213 56.400 -0.314 0.000 0.926 374 E CB 0.092 29.448 29.700 -0.574 0.000 0.934 374 E HN 0.346 nan 8.360 nan 0.000 0.452 375 Y N -1.114 119.206 120.300 0.033 0.000 4.907 375 Y HA -0.312 4.237 4.550 -0.002 0.000 0.246 375 Y C -0.050 175.855 175.900 0.009 0.000 0.968 375 Y CA 0.659 58.768 58.100 0.016 0.000 1.961 375 Y CB -2.309 36.159 38.460 0.013 0.000 1.487 375 Y HN 0.521 nan 8.280 nan 0.000 0.575 376 A N 0.079 122.963 122.820 0.107 0.000 2.313 376 A HA 0.951 5.270 4.320 -0.002 0.000 0.323 376 A C -0.282 177.320 177.584 0.029 0.000 1.133 376 A CA -0.259 51.814 52.037 0.060 0.000 0.847 376 A CB 1.429 20.452 19.000 0.038 0.000 1.308 376 A HN 0.681 nan 8.150 nan 0.000 0.475 377 L N -2.083 119.135 121.223 -0.008 0.000 2.371 377 L HA 0.877 5.216 4.340 -0.002 0.000 0.262 377 L C -0.773 176.033 176.870 -0.107 0.000 1.006 377 L CA -0.571 54.241 54.840 -0.046 0.000 0.818 377 L CB 1.847 43.876 42.059 -0.051 0.000 1.354 377 L HN 0.583 nan 8.230 nan 0.000 0.415 378 K N 1.143 121.432 120.400 -0.186 0.000 2.502 378 K HA 0.503 4.822 4.320 -0.002 0.000 0.257 378 K C -1.359 174.937 176.600 -0.507 0.000 0.938 378 K CA -0.656 55.400 56.287 -0.385 0.000 0.819 378 K CB 2.648 34.822 32.500 -0.543 0.000 1.333 378 K HN 0.759 nan 8.250 nan 0.000 0.434 379 E N 1.554 121.457 120.200 -0.495 0.000 2.175 379 E HA 0.246 4.595 4.350 -0.002 0.000 0.278 379 E C -1.332 174.967 176.600 -0.501 0.000 0.969 379 E CA -0.544 55.623 56.400 -0.390 0.000 0.796 379 E CB 0.978 30.556 29.700 -0.204 0.000 1.104 379 E HN 0.316 nan 8.360 nan 0.000 0.395 380 Y N 2.072 122.334 120.300 -0.064 0.000 2.712 380 Y HA 0.328 4.877 4.550 -0.002 0.000 0.328 380 Y C 1.013 176.925 175.900 0.020 0.000 0.995 380 Y CA -0.134 57.976 58.100 0.017 0.000 1.283 380 Y CB 1.171 39.692 38.460 0.101 0.000 1.092 380 Y HN 0.866 nan 8.280 nan 0.000 0.519 381 G N 1.025 109.888 108.800 0.105 0.000 2.629 381 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.313 381 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.313 381 G C 1.065 175.967 174.900 0.004 0.000 1.217 381 G CA 1.034 46.166 45.100 0.053 0.000 0.994 381 G HN 1.080 nan 8.290 nan 0.000 0.549 382 V N -1.577 118.332 119.914 -0.008 0.000 3.573 382 V HA 0.504 4.623 4.120 -0.002 0.000 0.270 382 V C 1.161 177.194 176.094 -0.101 0.000 1.221 382 V CA 1.624 63.889 62.300 -0.058 0.000 1.163 382 V CB -0.144 31.635 31.823 -0.073 0.000 0.847 382 V HN 0.514 nan 8.190 nan 0.000 0.468 383 M N 1.933 121.496 119.600 -0.062 0.000 2.300 383 M HA 0.501 4.980 4.480 -0.002 0.000 0.348 383 M C -0.106 176.128 176.300 -0.111 0.000 1.151 383 M CA -0.226 55.014 55.300 -0.101 0.000 1.046 383 M CB 1.418 34.010 32.600 -0.014 0.000 1.647 383 M HN 0.352 nan 8.290 nan 0.000 0.451 384 R N 2.147 122.559 120.500 -0.145 0.000 2.387 384 R HA 0.728 5.067 4.340 -0.002 0.000 0.314 384 R C -1.835 174.354 176.300 -0.186 0.000 0.958 384 R CA -0.422 55.586 56.100 -0.154 0.000 0.846 384 R CB 1.179 31.410 30.300 -0.115 0.000 1.147 384 R HN 0.556 nan 8.270 nan 0.000 0.447 385 V N 5.326 125.119 119.914 -0.201 0.000 2.540 385 V HA 0.523 4.641 4.120 -0.002 0.000 0.302 385 V C -0.401 175.635 176.094 -0.097 0.000 1.035 385 V CA -0.897 61.275 62.300 -0.213 0.000 0.873 385 V CB 1.833 33.453 31.823 -0.338 0.000 0.992 385 V HN 0.799 nan 8.190 nan 0.000 0.428 386 R N 2.871 123.329 120.500 -0.070 0.000 2.494 386 R HA 0.473 4.812 4.340 -0.002 0.000 0.305 386 R C -0.709 175.587 176.300 -0.007 0.000 0.959 386 R CA -0.751 55.333 56.100 -0.026 0.000 0.864 386 R CB 1.617 31.902 30.300 -0.025 0.000 1.159 386 R HN 0.612 nan 8.270 nan 0.000 0.446 387 N N 3.038 121.753 118.700 0.026 0.000 2.500 387 N HA 0.038 4.777 4.740 -0.002 0.000 0.236 387 N C 0.730 176.241 175.510 0.003 0.000 1.022 387 N CA -0.400 52.660 53.050 0.017 0.000 0.935 387 N CB 1.554 40.074 38.487 0.055 0.000 1.147 387 N HN 0.559 nan 8.380 nan 0.000 0.512 388 V N 0.612 120.519 119.914 -0.011 0.000 3.052 388 V HA 0.354 4.473 4.120 -0.002 0.000 0.254 388 V C 0.475 176.618 176.094 0.081 0.000 1.100 388 V CA 0.807 63.144 62.300 0.061 0.000 1.112 388 V CB -0.616 31.225 31.823 0.030 0.000 0.738 388 V HN 0.474 nan 8.190 nan 0.000 0.469 389 K N -0.157 120.228 120.400 -0.025 0.000 2.589 389 K HA 0.469 4.788 4.320 -0.002 0.000 0.265 389 K C -1.483 175.080 176.600 -0.062 0.000 0.935 389 K CA -0.265 56.004 56.287 -0.030 0.000 0.850 389 K CB 1.939 34.484 32.500 0.074 0.000 1.372 389 K HN 0.440 nan 8.250 nan 0.000 0.420 390 E N 1.131 121.276 120.200 -0.092 0.000 2.212 390 E HA 0.582 4.931 4.350 -0.002 0.000 0.268 390 E C -1.053 175.535 176.600 -0.020 0.000 0.902 390 E CA -1.069 55.295 56.400 -0.060 0.000 0.779 390 E CB 2.054 31.699 29.700 -0.092 0.000 1.172 390 E HN 0.450 nan 8.360 nan 0.000 0.409 391 S N 1.211 116.908 115.700 -0.005 0.000 2.552 391 S HA 0.503 4.972 4.470 -0.002 0.000 0.314 391 S C -0.702 173.861 174.600 -0.063 0.000 1.099 391 S CA -0.781 57.416 58.200 -0.006 0.000 1.070 391 S CB 1.586 64.809 63.200 0.038 0.000 0.998 391 S HN 0.575 nan 8.310 nan 0.000 0.474 392 A N 2.644 125.415 122.820 -0.083 0.000 2.279 392 A HA 0.781 5.099 4.320 -0.002 0.000 0.306 392 A C 0.435 177.904 177.584 -0.192 0.000 1.300 392 A CA -0.529 51.424 52.037 -0.140 0.000 0.925 392 A CB 0.026 18.965 19.000 -0.102 0.000 1.152 392 A HN 0.969 nan 8.150 nan 0.000 0.544 393 A N 1.318 123.911 122.820 -0.378 0.000 2.298 393 A HA 0.528 4.846 4.320 -0.002 0.000 0.302 393 A C 0.980 178.414 177.584 -0.250 0.000 1.177 393 A CA 0.203 51.992 52.037 -0.413 0.000 0.912 393 A CB -0.035 18.376 19.000 -0.982 0.000 1.331 393 A HN 1.095 nan 8.150 nan 0.000 0.504 394 H N -1.183 117.771 119.070 -0.193 0.000 2.357 394 H HA -0.051 4.504 4.556 -0.002 0.000 0.301 394 H C 0.652 175.902 175.328 -0.131 0.000 1.082 394 H CA 2.392 58.375 56.048 -0.108 0.000 1.342 394 H CB 0.335 30.078 29.762 -0.031 0.000 1.389 394 H HN 0.625 nan 8.280 nan 0.000 0.511 395 D N -1.212 119.125 120.400 -0.105 0.000 2.389 395 D HA 0.051 4.690 4.640 -0.002 0.000 0.206 395 D C -0.498 175.595 176.300 -0.344 0.000 1.055 395 D CA 0.296 54.146 54.000 -0.251 0.000 0.856 395 D CB 0.788 41.552 40.800 -0.060 0.000 0.957 395 D HN 0.477 nan 8.370 nan 0.000 0.509 396 Y N -2.040 118.149 120.300 -0.186 0.000 2.670 396 Y HA 0.575 5.124 4.550 -0.002 0.000 0.334 396 Y C -1.051 174.847 175.900 -0.002 0.000 1.185 396 Y CA -1.111 56.941 58.100 -0.080 0.000 1.053 396 Y CB 0.916 39.551 38.460 0.293 0.000 1.298 396 Y HN -0.420 nan 8.280 nan 0.000 0.459 397 T N 3.259 117.880 114.554 0.111 0.000 2.829 397 T HA 0.505 4.853 4.350 -0.002 0.000 0.280 397 T C -1.591 173.223 174.700 0.190 0.000 0.999 397 T CA -0.505 61.606 62.100 0.019 0.000 0.983 397 T CB 1.393 70.219 68.868 -0.070 0.000 0.968 397 T HN 0.716 nan 8.240 nan 0.000 0.446 398 L N 4.194 125.478 121.223 0.101 0.000 2.282 398 L HA 0.567 4.906 4.340 -0.002 0.000 0.288 398 L C -0.370 176.485 176.870 -0.024 0.000 1.033 398 L CA -0.277 54.564 54.840 0.002 0.000 0.807 398 L CB 0.526 42.573 42.059 -0.020 0.000 1.209 398 L HN 0.522 nan 8.230 nan 0.000 0.423 399 R N 4.227 124.689 120.500 -0.063 0.000 2.343 399 R HA 0.312 4.651 4.340 -0.002 0.000 0.320 399 R C -0.807 175.450 176.300 -0.073 0.000 0.956 399 R CA -0.565 55.489 56.100 -0.076 0.000 0.836 399 R CB 1.556 31.764 30.300 -0.154 0.000 1.151 399 R HN 0.614 nan 8.270 nan 0.000 0.450 400 E N 5.236 125.360 120.200 -0.127 0.000 2.052 400 E HA 0.158 4.507 4.350 -0.002 0.000 0.283 400 E C -0.784 175.640 176.600 -0.294 0.000 1.071 400 E CA -0.238 55.919 56.400 -0.405 0.000 0.851 400 E CB 0.493 29.927 29.700 -0.442 0.000 1.066 400 E HN 0.402 nan 8.360 nan 0.000 0.396 401 L N 4.327 125.384 121.223 -0.277 0.000 2.331 401 L HA 0.494 4.833 4.340 -0.002 0.000 0.275 401 L C 0.034 176.809 176.870 -0.158 0.000 1.022 401 L CA -1.029 53.744 54.840 -0.112 0.000 0.812 401 L CB 1.437 43.538 42.059 0.070 0.000 1.257 401 L HN 0.289 nan 8.230 nan 0.000 0.435 402 K N 3.570 123.906 120.400 -0.106 0.000 2.394 402 K HA 0.525 4.843 4.320 -0.002 0.000 0.260 402 K C -1.219 175.338 176.600 -0.070 0.000 0.967 402 K CA -0.687 55.548 56.287 -0.087 0.000 0.855 402 K CB 2.563 35.021 32.500 -0.070 0.000 1.101 402 K HN 0.295 nan 8.250 nan 0.000 0.433 403 L N 2.047 123.257 121.223 -0.022 0.000 2.322 403 L HA 0.539 4.878 4.340 -0.002 0.000 0.281 403 L C -0.535 176.394 176.870 0.098 0.000 1.014 403 L CA 0.119 54.955 54.840 -0.007 0.000 0.815 403 L CB 1.656 43.777 42.059 0.103 0.000 1.247 403 L HN 0.753 nan 8.230 nan 0.000 0.421 404 S N 3.029 118.756 115.700 0.046 0.000 2.596 404 S HA 0.551 5.020 4.470 -0.002 0.000 0.270 404 S C -1.129 173.414 174.600 -0.095 0.000 1.155 404 S CA -1.023 57.224 58.200 0.079 0.000 0.827 404 S CB 1.310 64.535 63.200 0.042 0.000 1.130 404 S HN 0.752 nan 8.310 nan 0.000 0.467 405 K N 1.564 121.864 120.400 -0.166 0.000 2.201 405 K HA 0.515 4.834 4.320 -0.002 0.000 0.278 405 K C -0.588 175.931 176.600 -0.135 0.000 1.027 405 K CA -0.694 55.414 56.287 -0.299 0.000 0.909 405 K CB 0.973 33.214 32.500 -0.431 0.000 1.062 405 K HN 0.589 nan 8.250 nan 0.000 0.465 406 V N 3.991 123.830 119.914 -0.125 0.000 2.644 406 V HA 0.030 4.149 4.120 -0.002 0.000 0.305 406 V C 1.417 177.476 176.094 -0.059 0.000 1.053 406 V CA 1.773 64.025 62.300 -0.081 0.000 1.186 406 V CB 0.496 32.273 31.823 -0.077 0.000 0.895 406 V HN 1.183 nan 8.190 nan 0.000 0.490 407 G N 4.037 112.813 108.800 -0.040 0.000 2.179 407 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 407 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 407 G C 0.183 175.076 174.900 -0.013 0.000 0.977 407 G CA 0.370 45.455 45.100 -0.025 0.000 0.641 407 G HN 0.764 nan 8.290 nan 0.000 0.533 408 Q N -0.159 119.635 119.800 -0.010 0.000 3.075 408 Q HA 0.500 4.838 4.340 -0.002 0.000 0.318 408 Q C 1.552 177.569 176.000 0.029 0.000 0.907 408 Q CA -0.071 55.742 55.803 0.016 0.000 0.882 408 Q CB 0.995 29.753 28.738 0.033 0.000 1.386 408 Q HN 0.362 nan 8.270 nan 0.000 0.408 409 G N 1.513 110.323 108.800 0.017 0.000 2.450 409 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.220 409 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.220 409 G C 1.251 176.173 174.900 0.036 0.000 1.130 409 G CA 0.728 45.840 45.100 0.020 0.000 0.760 409 G HN 0.383 nan 8.290 nan 0.000 0.557 410 N N 0.916 119.639 118.700 0.038 0.000 2.430 410 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 410 N C 2.243 177.791 175.510 0.062 0.000 1.032 410 N CA 1.720 54.795 53.050 0.042 0.000 0.893 410 N CB -0.320 38.190 38.487 0.038 0.000 0.957 410 N HN 0.382 nan 8.380 nan 0.000 0.442 411 T N -3.290 111.325 114.554 0.102 0.000 3.148 411 T HA 0.063 4.412 4.350 -0.002 0.000 0.253 411 T C 0.603 175.403 174.700 0.167 0.000 1.134 411 T CA -0.263 61.939 62.100 0.169 0.000 1.051 411 T CB -0.127 68.954 68.868 0.354 0.000 0.959 411 T HN 0.179 nan 8.240 nan 0.000 0.525 412 E N 2.429 122.692 120.200 0.105 0.000 2.384 412 E HA 0.177 4.525 4.350 -0.002 0.000 0.266 412 E C 0.256 176.889 176.600 0.056 0.000 1.012 412 E CA -0.533 55.917 56.400 0.083 0.000 0.901 412 E CB 0.411 30.135 29.700 0.040 0.000 0.967 412 E HN 0.418 nan 8.360 nan 0.000 0.435 413 R N 2.236 122.768 120.500 0.053 0.000 2.740 413 R HA 0.345 4.683 4.340 -0.002 0.000 0.273 413 R C -1.368 174.931 176.300 -0.001 0.000 0.998 413 R CA -0.726 55.389 56.100 0.026 0.000 0.900 413 R CB 0.758 31.067 30.300 0.016 0.000 1.223 413 R HN 0.339 nan 8.270 nan 0.000 0.466 414 T N 1.414 115.948 114.554 -0.033 0.000 2.832 414 T HA 0.357 4.706 4.350 -0.002 0.000 0.296 414 T C -0.185 174.429 174.700 -0.144 0.000 0.968 414 T CA -0.286 61.709 62.100 -0.175 0.000 1.107 414 T CB 0.844 69.544 68.868 -0.280 0.000 0.916 414 T HN 0.327 nan 8.240 nan 0.000 0.517 415 V N 3.959 123.764 119.914 -0.180 0.000 2.444 415 V HA 0.371 4.490 4.120 -0.002 0.000 0.294 415 V C -0.941 175.094 176.094 -0.097 0.000 1.022 415 V CA -1.123 61.187 62.300 0.016 0.000 0.850 415 V CB 1.322 33.285 31.823 0.232 0.000 0.992 415 V HN 0.887 nan 8.190 nan 0.000 0.426 416 W N 3.379 124.760 121.300 0.135 0.000 2.316 416 W HA 0.513 5.172 4.660 -0.002 0.000 0.308 416 W C 0.346 176.918 176.519 0.087 0.000 1.106 416 W CA -0.267 57.119 57.345 0.068 0.000 1.262 416 W CB 0.899 30.418 29.460 0.099 0.000 1.233 416 W HN 0.465 nan 8.180 nan 0.000 0.447 417 Q N 3.797 123.702 119.800 0.175 0.000 2.368 417 Q HA 0.212 4.550 4.340 -0.002 0.000 0.256 417 Q C -1.444 174.586 176.000 0.050 0.000 0.980 417 Q CA -0.723 55.167 55.803 0.146 0.000 0.887 417 Q CB 0.655 29.423 28.738 0.050 0.000 1.221 417 Q HN 0.529 nan 8.270 nan 0.000 0.458 418 Y N 3.079 123.491 120.300 0.186 0.000 2.518 418 Y HA 0.149 4.698 4.550 -0.002 0.000 0.344 418 Y C -0.117 176.036 175.900 0.422 0.000 0.982 418 Y CA -0.422 57.842 58.100 0.273 0.000 1.234 418 Y CB 0.626 39.082 38.460 -0.007 0.000 1.114 418 Y HN 0.582 nan 8.280 nan 0.000 0.515 419 H N 4.791 124.067 119.070 0.344 0.000 2.685 419 H HA 0.196 4.750 4.556 -0.002 0.000 0.286 419 H C -0.948 174.505 175.328 0.207 0.000 1.102 419 H CA -0.960 55.177 56.048 0.147 0.000 1.254 419 H CB 0.351 30.051 29.762 -0.103 0.000 1.397 419 H HN 0.590 nan 8.280 nan 0.000 0.473 420 F N 5.030 125.069 119.950 0.149 0.000 2.506 420 F HA 0.125 4.651 4.527 -0.002 0.000 0.371 420 F C 0.705 176.481 175.800 -0.040 0.000 1.078 420 F CA 0.159 58.062 58.000 -0.162 0.000 1.195 420 F CB 0.473 39.157 39.000 -0.525 0.000 1.099 420 F HN 0.624 nan 8.300 nan 0.000 0.548 421 R N 1.521 121.719 120.500 -0.504 0.000 2.373 421 R HA 0.058 4.396 4.340 -0.002 0.000 0.221 421 R C 1.112 177.278 176.300 -0.223 0.000 0.893 421 R CA 0.928 56.833 56.100 -0.325 0.000 1.049 421 R CB 0.320 30.395 30.300 -0.375 0.000 1.119 421 R HN 0.686 nan 8.270 nan 0.000 0.535 422 T N -2.873 111.470 114.554 -0.353 0.000 3.174 422 T HA 0.090 4.439 4.350 -0.002 0.000 0.269 422 T C 0.080 174.867 174.700 0.145 0.000 1.017 422 T CA -0.594 61.421 62.100 -0.143 0.000 0.899 422 T CB 0.077 68.797 68.868 -0.247 0.000 1.077 422 T HN 0.170 nan 8.240 nan 0.000 0.552 423 W N 4.674 126.103 121.300 0.216 0.000 2.264 423 W HA 0.238 4.896 4.660 -0.002 0.000 0.331 423 W C -2.330 174.235 176.519 0.078 0.000 1.364 423 W CA -1.813 55.669 57.345 0.229 0.000 1.253 423 W CB 0.785 30.394 29.460 0.248 0.000 1.215 423 W HN 0.149 nan 8.180 nan 0.000 0.561 424 P HA -0.033 nan 4.420 nan 0.000 0.272 424 P C 0.273 177.653 177.300 0.134 0.000 1.223 424 P CA 0.215 63.307 63.100 -0.014 0.000 0.784 424 P CB 1.057 32.663 31.700 -0.157 0.000 0.923 425 D N -0.818 119.641 120.400 0.097 0.000 2.218 425 D HA -0.096 4.543 4.640 -0.002 0.000 0.204 425 D C 1.044 177.405 176.300 0.102 0.000 0.976 425 D CA 1.666 55.732 54.000 0.111 0.000 0.853 425 D CB -0.414 40.428 40.800 0.070 0.000 0.939 425 D HN 0.698 nan 8.370 nan 0.000 0.481 426 H N -1.638 117.471 119.070 0.064 0.000 2.637 426 H HA 0.622 5.176 4.556 -0.002 0.000 0.363 426 H C 1.121 176.461 175.328 0.020 0.000 1.131 426 H CA -0.542 55.537 56.048 0.051 0.000 1.183 426 H CB 1.151 30.931 29.762 0.030 0.000 1.637 426 H HN 0.222 nan 8.280 nan 0.000 0.531 427 G N -0.587 108.237 108.800 0.040 0.000 2.569 427 G HA2 0.191 4.150 3.960 -0.002 0.000 0.259 427 G HA3 0.191 4.150 3.960 -0.002 0.000 0.259 427 G C 0.547 175.399 174.900 -0.079 0.000 1.263 427 G CA 1.109 46.207 45.100 -0.003 0.000 0.928 427 G HN 2.207 nan 8.290 nan 0.000 0.572 428 V N -3.083 116.668 119.914 -0.271 0.000 3.113 428 V HA 0.873 4.991 4.120 -0.002 0.000 0.316 428 V C -2.452 173.172 176.094 -0.783 0.000 1.125 428 V CA -1.836 60.023 62.300 -0.735 0.000 1.026 428 V CB 1.670 33.114 31.823 -0.630 0.000 1.080 428 V HN 0.817 nan 8.190 nan 0.000 0.444 429 P HA 0.210 nan 4.420 nan 0.000 0.268 429 P C 0.736 177.923 177.300 -0.188 0.000 1.205 429 P CA 0.292 63.067 63.100 -0.541 0.000 0.771 429 P CB 0.810 32.224 31.700 -0.477 0.000 0.858 430 S N -0.161 115.489 115.700 -0.084 0.000 2.561 430 S HA 0.007 4.476 4.470 -0.002 0.000 0.225 430 S C 0.330 174.959 174.600 0.048 0.000 0.977 430 S CA 0.306 58.505 58.200 -0.002 0.000 0.926 430 S CB -0.474 62.718 63.200 -0.013 0.000 0.769 430 S HN 0.580 nan 8.310 nan 0.000 0.533 431 D N 0.637 121.073 120.400 0.060 0.000 2.819 431 D HA 0.430 5.069 4.640 -0.002 0.000 0.232 431 D C -2.457 173.863 176.300 0.033 0.000 1.160 431 D CA -1.879 52.142 54.000 0.035 0.000 0.858 431 D CB 2.075 42.893 40.800 0.029 0.000 1.610 431 D HN -0.148 nan 8.370 nan 0.000 0.481 432 P HA 0.180 nan 4.420 nan 0.000 0.261 432 P C 1.154 178.254 177.300 -0.334 0.000 1.268 432 P CA -0.039 62.879 63.100 -0.304 0.000 0.833 432 P CB 0.605 31.884 31.700 -0.702 0.000 1.231 433 G N 1.253 109.816 108.800 -0.394 0.000 2.440 433 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.218 433 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.218 433 G C 1.716 176.645 174.900 0.047 0.000 1.154 433 G CA 0.929 45.891 45.100 -0.229 0.000 0.767 433 G HN 0.347 nan 8.290 nan 0.000 0.552 434 G N 0.343 109.232 108.800 0.149 0.000 2.421 434 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.216 434 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.216 434 G C 1.796 176.951 174.900 0.425 0.000 1.171 434 G CA 1.224 46.519 45.100 0.324 0.000 0.775 434 G HN 0.323 nan 8.290 nan 0.000 0.543 435 V N 0.967 121.054 119.914 0.288 0.000 2.332 435 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 435 V C 2.934 179.114 176.094 0.143 0.000 1.055 435 V CA 1.571 63.936 62.300 0.109 0.000 1.038 435 V CB -0.440 31.349 31.823 -0.058 0.000 0.651 435 V HN 0.343 nan 8.190 nan 0.000 0.450 436 L N -0.408 120.856 121.223 0.068 0.000 2.056 436 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 436 L C 2.399 179.346 176.870 0.130 0.000 1.078 436 L CA 1.493 56.372 54.840 0.064 0.000 0.749 436 L CB -0.771 41.327 42.059 0.064 0.000 0.901 436 L HN 0.319 nan 8.230 nan 0.000 0.433 437 D N -0.122 120.392 120.400 0.190 0.000 2.104 437 D HA -0.245 4.394 4.640 -0.002 0.000 0.194 437 D C 1.895 178.319 176.300 0.207 0.000 0.994 437 D CA 1.356 55.483 54.000 0.211 0.000 0.830 437 D CB -0.269 40.695 40.800 0.273 0.000 0.959 437 D HN 0.221 nan 8.370 nan 0.000 0.452 438 F N 1.187 121.203 119.950 0.110 0.000 2.095 438 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 438 F C 2.179 177.890 175.800 -0.148 0.000 1.104 438 F CA 1.242 59.215 58.000 -0.044 0.000 1.232 438 F CB -0.306 38.817 39.000 0.205 0.000 0.987 438 F HN -0.104 nan 8.300 nan 0.000 0.475 439 L N -0.062 121.174 121.223 0.021 0.000 2.141 439 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 439 L C 2.377 179.110 176.870 -0.228 0.000 1.094 439 L CA 1.466 56.217 54.840 -0.148 0.000 0.763 439 L CB -0.656 41.382 42.059 -0.036 0.000 0.908 439 L HN 0.186 nan 8.230 nan 0.000 0.437 440 E N 0.296 120.393 120.200 -0.171 0.000 2.077 440 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 440 E C 2.088 178.451 176.600 -0.394 0.000 0.989 440 E CA 1.180 57.426 56.400 -0.257 0.000 0.800 440 E CB 0.107 29.726 29.700 -0.135 0.000 0.746 440 E HN 0.274 nan 8.360 nan 0.000 0.452 441 E N -0.170 119.845 120.200 -0.308 0.000 2.077 441 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 441 E C 2.251 178.548 176.600 -0.504 0.000 0.989 441 E CA 1.137 57.363 56.400 -0.290 0.000 0.800 441 E CB -0.326 29.279 29.700 -0.158 0.000 0.746 441 E HN 0.209 nan 8.360 nan 0.000 0.452 442 V N 0.988 120.404 119.914 -0.829 0.000 2.343 442 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 442 V C 2.407 178.258 176.094 -0.405 0.000 1.051 442 V CA 2.240 64.012 62.300 -0.880 0.000 1.036 442 V CB -0.709 30.595 31.823 -0.865 0.000 0.654 442 V HN 0.307 nan 8.190 nan 0.000 0.451 443 H N -0.010 118.842 119.070 -0.364 0.000 2.321 443 H HA -0.191 4.364 4.556 -0.002 0.000 0.300 443 H C 2.322 177.592 175.328 -0.096 0.000 1.087 443 H CA 2.463 58.380 56.048 -0.219 0.000 1.319 443 H CB -0.354 29.275 29.762 -0.223 0.000 1.379 443 H HN 0.628 nan 8.280 nan 0.000 0.501 444 H N -1.010 117.944 119.070 -0.193 0.000 2.387 444 H HA -0.102 4.453 4.556 -0.002 0.000 0.299 444 H C 2.171 177.354 175.328 -0.242 0.000 1.090 444 H CA 0.952 56.876 56.048 -0.207 0.000 1.332 444 H CB 0.239 29.951 29.762 -0.083 0.000 1.386 444 H HN 0.187 nan 8.280 nan 0.000 0.516 445 K N 1.216 121.540 120.400 -0.126 0.000 2.026 445 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 445 K C 2.354 178.845 176.600 -0.182 0.000 1.048 445 K CA 1.516 57.679 56.287 -0.207 0.000 0.929 445 K CB -0.089 32.277 32.500 -0.224 0.000 0.713 445 K HN 0.092 nan 8.250 nan 0.000 0.439 446 Q N 0.875 120.564 119.800 -0.185 0.000 2.061 446 Q HA -0.144 4.194 4.340 -0.002 0.000 0.204 446 Q C 1.572 177.471 176.000 -0.169 0.000 0.984 446 Q CA 1.983 57.696 55.803 -0.151 0.000 0.846 446 Q CB -0.131 28.503 28.738 -0.172 0.000 0.902 446 Q HN 0.372 nan 8.270 nan 0.000 0.421 447 E N -0.214 119.833 120.200 -0.256 0.000 2.338 447 E HA -0.091 4.257 4.350 -0.002 0.000 0.197 447 E C 1.802 178.323 176.600 -0.133 0.000 1.007 447 E CA 1.039 57.309 56.400 -0.218 0.000 0.849 447 E CB -0.071 29.447 29.700 -0.304 0.000 0.774 447 E HN 0.532 nan 8.360 nan 0.000 0.506 448 S N 0.201 115.828 115.700 -0.122 0.000 2.522 448 S HA 0.023 4.491 4.470 -0.002 0.000 0.227 448 S C 1.003 175.576 174.600 -0.045 0.000 0.986 448 S CA -0.038 58.111 58.200 -0.085 0.000 0.929 448 S CB -0.153 62.987 63.200 -0.100 0.000 0.769 448 S HN 0.049 nan 8.310 nan 0.000 0.529 449 I N 2.495 123.043 120.570 -0.036 0.000 2.354 449 I HA 0.354 4.522 4.170 -0.002 0.000 0.286 449 I C -0.177 175.936 176.117 -0.006 0.000 1.007 449 I CA -0.752 60.553 61.300 0.008 0.000 1.167 449 I CB 1.462 39.494 38.000 0.053 0.000 1.320 449 I HN 0.175 nan 8.210 nan 0.000 0.458 450 M N 6.889 126.488 119.600 -0.001 0.000 2.284 450 M HA 0.017 4.496 4.480 -0.002 0.000 0.351 450 M C 0.445 176.738 176.300 -0.010 0.000 1.443 450 M CA 0.990 56.284 55.300 -0.009 0.000 1.031 450 M CB -0.344 32.254 32.600 -0.004 0.000 1.893 450 M HN 0.596 nan 8.290 nan 0.000 0.456 451 D N 1.928 122.316 120.400 -0.021 0.000 3.041 451 D HA -0.174 4.465 4.640 -0.002 0.000 0.220 451 D C -0.350 175.932 176.300 -0.030 0.000 1.157 451 D CA 1.088 55.071 54.000 -0.027 0.000 0.876 451 D CB -1.793 38.991 40.800 -0.026 0.000 1.107 451 D HN 0.930 nan 8.370 nan 0.000 0.422 452 A N 0.616 123.421 122.820 -0.025 0.000 2.540 452 A HA 0.477 4.796 4.320 -0.002 0.000 0.239 452 A C 1.393 178.949 177.584 -0.045 0.000 1.061 452 A CA 0.911 52.934 52.037 -0.022 0.000 0.758 452 A CB 0.477 19.470 19.000 -0.013 0.000 0.991 452 A HN 0.270 nan 8.150 nan 0.000 0.502 453 G N 1.700 110.472 108.800 -0.046 0.000 2.516 453 G HA2 0.498 4.457 3.960 -0.002 0.000 0.276 453 G HA3 0.498 4.457 3.960 -0.002 0.000 0.276 453 G C -2.568 172.284 174.900 -0.080 0.000 1.390 453 G CA -1.106 43.956 45.100 -0.062 0.000 1.050 453 G HN 0.593 nan 8.290 nan 0.000 0.519 454 P HA 0.167 nan 4.420 nan 0.000 0.269 454 P C -0.152 177.091 177.300 -0.095 0.000 1.209 454 P CA -0.371 62.656 63.100 -0.122 0.000 0.776 454 P CB 0.704 32.352 31.700 -0.087 0.000 0.876 455 V N 3.811 123.646 119.914 -0.132 0.000 2.470 455 V HA 0.019 4.138 4.120 -0.002 0.000 0.276 455 V C 0.648 176.779 176.094 0.062 0.000 1.040 455 V CA -0.213 62.071 62.300 -0.027 0.000 1.008 455 V CB 0.736 32.543 31.823 -0.026 0.000 0.990 455 V HN 0.240 nan 8.190 nan 0.000 0.477 456 V N 6.578 126.525 119.914 0.056 0.000 2.530 456 V HA 0.304 4.422 4.120 -0.002 0.000 0.282 456 V C 0.116 176.279 176.094 0.115 0.000 1.048 456 V CA -0.074 62.265 62.300 0.064 0.000 0.997 456 V CB 1.404 33.236 31.823 0.014 0.000 0.987 456 V HN 0.629 nan 8.190 nan 0.000 0.477 457 V N 5.342 125.316 119.914 0.100 0.000 2.638 457 V HA 0.626 4.744 4.120 -0.002 0.000 0.306 457 V C -0.683 175.434 176.094 0.038 0.000 1.052 457 V CA -0.719 61.593 62.300 0.019 0.000 0.885 457 V CB 1.893 33.708 31.823 -0.014 0.000 0.999 457 V HN 1.179 nan 8.190 nan 0.000 0.424 458 H N 1.660 120.670 119.070 -0.099 0.000 2.961 458 H HA 0.897 5.452 4.556 -0.002 0.000 0.371 458 H C -0.469 174.762 175.328 -0.161 0.000 1.190 458 H CA -0.620 55.361 56.048 -0.112 0.000 1.138 458 H CB 1.644 31.352 29.762 -0.090 0.000 1.816 458 H HN 0.934 nan 8.280 nan 0.000 0.551 459 C N 0.761 120.067 119.300 0.011 0.000 3.321 459 C HA 0.651 5.110 4.460 -0.002 0.000 0.363 459 C C 1.928 176.954 174.990 0.061 0.000 1.705 459 C CA -0.045 58.956 59.018 -0.029 0.000 1.298 459 C CB 1.141 28.792 27.740 -0.149 0.000 2.086 459 C HN 1.098 nan 8.230 nan 0.000 0.438 460 S N 1.062 116.801 115.700 0.065 0.000 2.382 460 S HA -0.054 4.414 4.470 -0.002 0.000 0.228 460 S C 1.549 176.282 174.600 0.222 0.000 1.027 460 S CA 1.844 60.126 58.200 0.137 0.000 0.991 460 S CB -0.728 62.588 63.200 0.193 0.000 0.823 460 S HN 1.750 nan 8.310 nan 0.000 0.469 461 A N 0.153 123.081 122.820 0.180 0.000 2.197 461 A HA 0.626 4.944 4.320 -0.002 0.000 0.210 461 A C 1.705 179.315 177.584 0.044 0.000 1.180 461 A CA 0.544 52.679 52.037 0.164 0.000 0.846 461 A CB -0.594 18.358 19.000 -0.080 0.000 0.884 461 A HN 1.602 nan 8.150 nan 0.000 0.487 462 G N -0.053 108.750 108.800 0.005 0.000 2.147 462 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.244 462 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.244 462 G C 0.685 175.554 174.900 -0.051 0.000 1.005 462 G CA 0.955 46.043 45.100 -0.021 0.000 0.713 462 G HN 1.321 nan 8.290 nan 0.000 0.515 463 I N -4.601 115.930 120.570 -0.064 0.000 4.228 463 I HA 0.502 4.670 4.170 -0.002 0.000 0.298 463 I C 2.007 178.087 176.117 -0.061 0.000 1.206 463 I CA 0.874 62.134 61.300 -0.068 0.000 1.322 463 I CB -0.419 37.535 38.000 -0.077 0.000 1.411 463 I HN 0.053 nan 8.210 nan 0.000 0.454 464 G N 1.339 110.096 108.800 -0.072 0.000 2.605 464 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.215 464 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.215 464 G C 1.660 176.519 174.900 -0.068 0.000 1.279 464 G CA 0.604 45.672 45.100 -0.054 0.000 0.831 464 G HN 0.173 nan 8.290 nan 0.000 0.560 465 R N -0.438 119.969 120.500 -0.154 0.000 2.096 465 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 465 R C 2.938 179.160 176.300 -0.131 0.000 1.127 465 R CA 1.701 57.635 56.100 -0.277 0.000 0.968 465 R CB -0.520 29.445 30.300 -0.558 0.000 0.861 465 R HN 0.345 nan 8.270 nan 0.000 0.440 466 T N -0.543 113.921 114.554 -0.150 0.000 2.684 466 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 466 T C 1.761 176.430 174.700 -0.051 0.000 1.036 466 T CA 1.563 63.594 62.100 -0.116 0.000 1.148 466 T CB -0.553 68.254 68.868 -0.102 0.000 0.863 466 T HN 0.547 nan 8.240 nan 0.000 0.436 467 G N 0.868 109.640 108.800 -0.047 0.000 2.418 467 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 467 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 467 G C 1.726 176.616 174.900 -0.017 0.000 1.158 467 G CA 1.482 46.558 45.100 -0.039 0.000 0.771 467 G HN 0.463 nan 8.290 nan 0.000 0.545 468 T N 1.126 115.694 114.554 0.024 0.000 2.674 468 T HA -0.095 4.254 4.350 -0.002 0.000 0.265 468 T C 2.059 176.759 174.700 0.001 0.000 1.039 468 T CA 1.190 63.317 62.100 0.046 0.000 1.150 468 T CB -0.368 68.554 68.868 0.091 0.000 0.864 468 T HN 0.194 nan 8.240 nan 0.000 0.427 469 F N 0.994 120.867 119.950 -0.128 0.000 2.095 469 F HA 0.005 4.530 4.527 -0.002 0.000 0.298 469 F C 2.243 177.936 175.800 -0.178 0.000 1.104 469 F CA 0.797 58.721 58.000 -0.127 0.000 1.232 469 F CB -0.634 38.273 39.000 -0.155 0.000 0.987 469 F HN 0.118 nan 8.300 nan 0.000 0.475 470 I N -0.887 119.632 120.570 -0.084 0.000 2.179 470 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 470 I C 2.265 178.182 176.117 -0.333 0.000 1.088 470 I CA 1.006 62.061 61.300 -0.407 0.000 1.357 470 I CB -0.598 37.086 38.000 -0.527 0.000 1.051 470 I HN -0.084 nan 8.210 nan 0.000 0.409 471 V N 1.196 120.993 119.914 -0.194 0.000 2.343 471 V HA -0.276 3.842 4.120 -0.002 0.000 0.247 471 V C 2.303 178.299 176.094 -0.164 0.000 1.051 471 V CA 1.816 64.024 62.300 -0.153 0.000 1.036 471 V CB -0.414 31.350 31.823 -0.099 0.000 0.654 471 V HN 0.328 nan 8.190 nan 0.000 0.451 472 I N 0.268 120.741 120.570 -0.162 0.000 2.179 472 I HA -0.265 3.903 4.170 -0.002 0.000 0.242 472 I C 2.361 178.358 176.117 -0.200 0.000 1.088 472 I CA 2.143 63.326 61.300 -0.195 0.000 1.357 472 I CB -0.467 37.409 38.000 -0.206 0.000 1.051 472 I HN 0.359 nan 8.210 nan 0.000 0.409 473 D N 1.182 121.490 120.400 -0.155 0.000 2.123 473 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 473 D C 2.141 178.392 176.300 -0.080 0.000 0.992 473 D CA 1.404 55.342 54.000 -0.103 0.000 0.833 473 D CB -0.032 40.784 40.800 0.025 0.000 0.954 473 D HN 0.275 nan 8.370 nan 0.000 0.455 474 I N -0.094 120.432 120.570 -0.073 0.000 2.179 474 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 474 I C 2.287 178.349 176.117 -0.091 0.000 1.088 474 I CA 0.742 62.024 61.300 -0.030 0.000 1.357 474 I CB -0.187 37.792 38.000 -0.036 0.000 1.051 474 I HN 0.127 nan 8.210 nan 0.000 0.409 475 L N -0.057 121.079 121.223 -0.144 0.000 2.056 475 L HA -0.188 4.150 4.340 -0.002 0.000 0.207 475 L C 2.483 179.227 176.870 -0.211 0.000 1.078 475 L CA 0.857 55.598 54.840 -0.164 0.000 0.749 475 L CB -0.448 41.496 42.059 -0.193 0.000 0.901 475 L HN 0.216 nan 8.230 nan 0.000 0.433 476 I N -0.024 120.354 120.570 -0.321 0.000 2.315 476 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 476 I C 2.082 177.959 176.117 -0.399 0.000 1.117 476 I CA 1.356 62.321 61.300 -0.558 0.000 1.404 476 I CB -1.158 36.344 38.000 -0.830 0.000 1.071 476 I HN 0.237 nan 8.210 nan 0.000 0.419 477 D N 0.823 121.057 120.400 -0.277 0.000 2.144 477 D HA -0.120 4.518 4.640 -0.002 0.000 0.199 477 D C 2.382 178.618 176.300 -0.105 0.000 0.984 477 D CA 1.001 54.887 54.000 -0.190 0.000 0.834 477 D CB -0.086 40.655 40.800 -0.099 0.000 0.955 477 D HN 0.308 nan 8.370 nan 0.000 0.465 478 I N 0.425 120.942 120.570 -0.089 0.000 2.226 478 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 478 I C 2.247 178.346 176.117 -0.030 0.000 1.100 478 I CA 0.782 62.053 61.300 -0.049 0.000 1.374 478 I CB -0.176 37.796 38.000 -0.048 0.000 1.057 478 I HN -0.027 nan 8.210 nan 0.000 0.413 479 I N 0.266 120.815 120.570 -0.035 0.000 2.286 479 I HA -0.261 3.907 4.170 -0.002 0.000 0.248 479 I C 2.713 178.872 176.117 0.069 0.000 1.115 479 I CA 1.188 62.512 61.300 0.040 0.000 1.392 479 I CB -0.424 37.650 38.000 0.122 0.000 1.065 479 I HN 0.144 nan 8.210 nan 0.000 0.418 480 R N 0.692 121.214 120.500 0.037 0.000 2.105 480 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 480 R C 2.473 178.790 176.300 0.028 0.000 1.135 480 R CA 1.931 58.056 56.100 0.042 0.000 0.967 480 R CB -0.547 29.737 30.300 -0.026 0.000 0.861 480 R HN 0.526 nan 8.270 nan 0.000 0.442 481 E N 1.273 121.479 120.200 0.010 0.000 2.122 481 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 481 E C 1.657 178.265 176.600 0.013 0.000 0.977 481 E CA 0.853 57.261 56.400 0.013 0.000 0.820 481 E CB 0.025 29.729 29.700 0.006 0.000 0.770 481 E HN 0.143 nan 8.360 nan 0.000 0.462 482 K N -1.374 119.033 120.400 0.012 0.000 2.402 482 K HA 0.348 4.667 4.320 -0.002 0.000 0.203 482 K C 0.825 177.432 176.600 0.012 0.000 1.077 482 K CA 0.477 56.770 56.287 0.010 0.000 1.051 482 K CB 1.223 33.726 32.500 0.004 0.000 0.907 482 K HN 0.569 nan 8.250 nan 0.000 0.554 483 G N 1.021 109.834 108.800 0.021 0.000 2.781 483 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.683 483 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.683 483 G C 0.617 175.530 174.900 0.022 0.000 1.390 483 G CA -0.266 44.846 45.100 0.020 0.000 0.850 483 G HN 0.048 nan 8.290 nan 0.000 0.557 484 V N -3.041 116.882 119.914 0.014 0.000 3.141 484 V HA 0.094 4.213 4.120 -0.002 0.000 0.265 484 V C 1.707 177.805 176.094 0.007 0.000 1.126 484 V CA 2.453 64.761 62.300 0.013 0.000 1.141 484 V CB -0.192 31.626 31.823 -0.009 0.000 0.743 484 V HN 0.584 nan 8.190 nan 0.000 0.492 485 D N 0.876 121.278 120.400 0.004 0.000 2.349 485 D HA 0.094 4.732 4.640 -0.002 0.000 0.215 485 D C 1.236 177.538 176.300 0.004 0.000 1.016 485 D CA 0.763 54.764 54.000 0.002 0.000 0.870 485 D CB -0.153 40.648 40.800 0.000 0.000 0.917 485 D HN 0.810 nan 8.370 nan 0.000 0.524 486 C N 0.927 120.230 119.300 0.005 0.000 2.700 486 C HA 0.252 4.710 4.460 -0.002 0.000 0.397 486 C C 0.510 175.500 174.990 0.000 0.000 1.301 486 C CA -1.209 57.811 59.018 0.002 0.000 2.219 486 C CB 0.648 28.388 27.740 0.001 0.000 2.699 486 C HN 0.049 nan 8.230 nan 0.000 0.669 487 D N 1.626 122.025 120.400 -0.001 0.000 2.350 487 D HA 0.486 5.125 4.640 -0.002 0.000 0.249 487 D C 0.105 176.398 176.300 -0.011 0.000 1.119 487 D CA 0.213 54.212 54.000 -0.001 0.000 0.886 487 D CB 0.724 41.526 40.800 0.003 0.000 1.195 487 D HN 0.445 nan 8.370 nan 0.000 0.437 488 I N 1.754 122.315 120.570 -0.016 0.000 2.545 488 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 488 I C -0.433 175.662 176.117 -0.036 0.000 1.040 488 I CA -0.564 60.710 61.300 -0.043 0.000 1.068 488 I CB 2.057 40.014 38.000 -0.073 0.000 1.251 488 I HN 0.232 nan 8.210 nan 0.000 0.424 489 D N 5.799 126.172 120.400 -0.045 0.000 2.389 489 D HA 0.251 4.889 4.640 -0.002 0.000 0.256 489 D C 0.657 176.929 176.300 -0.047 0.000 1.239 489 D CA -0.351 53.640 54.000 -0.015 0.000 0.925 489 D CB 1.715 42.522 40.800 0.011 0.000 1.145 489 D HN 0.177 nan 8.370 nan 0.000 0.542 490 V N 4.825 124.672 119.914 -0.111 0.000 2.295 490 V HA -0.098 4.020 4.120 -0.002 0.000 0.246 490 V C -0.820 175.292 176.094 0.031 0.000 1.049 490 V CA 1.471 63.663 62.300 -0.180 0.000 1.024 490 V CB -1.171 30.289 31.823 -0.606 0.000 0.648 490 V HN 0.494 nan 8.190 nan 0.000 0.447 491 P HA -0.181 nan 4.420 nan 0.000 0.215 491 P C 1.650 179.008 177.300 0.096 0.000 1.153 491 P CA 1.521 64.730 63.100 0.181 0.000 0.853 491 P CB -0.032 31.779 31.700 0.185 0.000 0.788 492 K N -0.850 119.588 120.400 0.063 0.000 2.097 492 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 492 K C 1.828 178.448 176.600 0.034 0.000 1.049 492 K CA 1.644 57.957 56.287 0.043 0.000 0.933 492 K CB -0.423 32.096 32.500 0.031 0.000 0.717 492 K HN 0.071 nan 8.250 nan 0.000 0.442 493 T N 1.297 115.861 114.554 0.017 0.000 2.777 493 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 493 T C 1.787 176.499 174.700 0.020 0.000 1.040 493 T CA 1.230 63.332 62.100 0.002 0.000 1.141 493 T CB -0.107 68.738 68.868 -0.038 0.000 0.868 493 T HN 0.169 nan 8.240 nan 0.000 0.444 494 I N 1.052 121.650 120.570 0.045 0.000 2.226 494 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 494 I C 2.813 178.972 176.117 0.070 0.000 1.100 494 I CA 1.343 62.683 61.300 0.068 0.000 1.374 494 I CB -0.414 37.663 38.000 0.128 0.000 1.057 494 I HN 0.290 nan 8.210 nan 0.000 0.413 495 Q N -0.092 119.751 119.800 0.071 0.000 2.135 495 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 495 Q C 2.330 178.378 176.000 0.080 0.000 0.981 495 Q CA 1.544 57.391 55.803 0.073 0.000 0.856 495 Q CB -0.198 28.576 28.738 0.059 0.000 0.902 495 Q HN 0.488 nan 8.270 nan 0.000 0.425 496 M N 0.867 120.505 119.600 0.062 0.000 2.132 496 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 496 M C 2.213 178.555 176.300 0.069 0.000 1.065 496 M CA 1.495 56.833 55.300 0.062 0.000 1.122 496 M CB -0.267 32.359 32.600 0.044 0.000 1.365 496 M HN 0.233 nan 8.290 nan 0.000 0.411 497 V N -1.476 118.470 119.914 0.053 0.000 2.515 497 V HA -0.157 3.961 4.120 -0.002 0.000 0.250 497 V C 2.098 178.242 176.094 0.084 0.000 1.058 497 V CA 1.464 63.792 62.300 0.046 0.000 1.064 497 V CB -1.126 30.698 31.823 0.001 0.000 0.675 497 V HN 0.454 nan 8.190 nan 0.000 0.461 498 R N 1.623 122.190 120.500 0.113 0.000 2.235 498 R HA -0.008 4.331 4.340 -0.002 0.000 0.213 498 R C 2.522 179.008 176.300 0.309 0.000 1.059 498 R CA 1.257 57.465 56.100 0.180 0.000 0.997 498 R CB -0.388 30.004 30.300 0.153 0.000 0.884 498 R HN 0.804 nan 8.270 nan 0.000 0.462 499 S N 0.123 115.966 115.700 0.238 0.000 2.515 499 S HA -0.104 4.364 4.470 -0.002 0.000 0.231 499 S C 1.547 176.235 174.600 0.146 0.000 0.987 499 S CA 0.699 59.050 58.200 0.252 0.000 0.936 499 S CB 0.138 63.456 63.200 0.197 0.000 0.766 499 S HN 0.368 nan 8.310 nan 0.000 0.528 500 Q N -0.166 119.743 119.800 0.182 0.000 2.391 500 Q HA 0.369 4.708 4.340 -0.002 0.000 0.243 500 Q C 0.563 176.664 176.000 0.169 0.000 0.874 500 Q CA -0.010 55.848 55.803 0.092 0.000 0.950 500 Q CB 0.712 29.462 28.738 0.021 0.000 1.103 500 Q HN 0.462 nan 8.270 nan 0.000 0.544 501 R N 1.298 121.891 120.500 0.156 0.000 2.508 501 R HA 0.221 4.560 4.340 -0.002 0.000 0.283 501 R C -1.199 175.047 176.300 -0.090 0.000 1.120 501 R CA -0.185 55.869 56.100 -0.077 0.000 0.958 501 R CB 1.503 31.749 30.300 -0.090 0.000 1.215 501 R HN 0.092 nan 8.270 nan 0.000 0.427 502 S N 1.971 117.434 115.700 -0.395 0.000 2.562 502 S HA 0.412 4.880 4.470 -0.002 0.000 0.281 502 S C 1.076 175.631 174.600 -0.075 0.000 1.333 502 S CA 0.522 58.639 58.200 -0.138 0.000 1.052 502 S CB 1.425 64.482 63.200 -0.238 0.000 0.884 502 S HN 1.134 nan 8.310 nan 0.000 0.506 503 G N 1.974 110.777 108.800 0.004 0.000 2.175 503 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 503 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 503 G C 0.179 175.073 174.900 -0.010 0.000 0.982 503 G CA -0.008 45.086 45.100 -0.011 0.000 0.641 503 G HN 0.689 nan 8.290 nan 0.000 0.527 504 M N 0.788 120.387 119.600 -0.002 0.000 2.260 504 M HA 0.337 4.815 4.480 -0.002 0.000 0.348 504 M C 1.131 177.444 176.300 0.023 0.000 1.342 504 M CA 0.894 56.191 55.300 -0.004 0.000 1.040 504 M CB 0.443 33.039 32.600 -0.006 0.000 1.810 504 M HN 0.842 nan 8.290 nan 0.000 0.453 505 V N 3.604 123.533 119.914 0.024 0.000 3.556 505 V HA -0.225 3.894 4.120 -0.002 0.000 0.463 505 V C 0.793 176.921 176.094 0.056 0.000 0.681 505 V CA 0.328 62.667 62.300 0.066 0.000 1.957 505 V CB -1.484 30.414 31.823 0.124 0.000 2.397 505 V HN 1.017 nan 8.190 nan 0.000 0.496 506 Q N 1.182 121.006 119.800 0.040 0.000 2.339 506 Q HA 0.114 4.452 4.340 -0.002 0.000 0.205 506 Q C 1.075 177.094 176.000 0.030 0.000 0.925 506 Q CA 1.279 57.091 55.803 0.016 0.000 0.898 506 Q CB 0.942 29.672 28.738 -0.014 0.000 1.013 506 Q HN 1.045 nan 8.270 nan 0.000 0.504 507 T N -3.554 111.040 114.554 0.066 0.000 2.924 507 T HA 0.256 4.604 4.350 -0.002 0.000 0.291 507 T C 0.521 175.289 174.700 0.114 0.000 1.045 507 T CA -0.836 61.307 62.100 0.071 0.000 1.015 507 T CB 2.242 71.154 68.868 0.074 0.000 1.103 507 T HN 0.007 nan 8.240 nan 0.000 0.496 508 E N 0.518 120.773 120.200 0.091 0.000 2.153 508 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 508 E C 2.172 178.885 176.600 0.187 0.000 0.988 508 E CA 1.190 57.669 56.400 0.131 0.000 0.811 508 E CB -0.339 29.405 29.700 0.074 0.000 0.746 508 E HN 0.792 nan 8.360 nan 0.000 0.466 509 A N 0.711 123.614 122.820 0.140 0.000 1.898 509 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 509 A C 2.011 179.711 177.584 0.195 0.000 1.181 509 A CA 1.337 53.456 52.037 0.137 0.000 0.620 509 A CB -0.418 18.630 19.000 0.080 0.000 0.819 509 A HN 0.258 nan 8.150 nan 0.000 0.442 510 Q N -1.959 117.963 119.800 0.203 0.000 2.096 510 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 510 Q C 2.007 178.184 176.000 0.295 0.000 0.982 510 Q CA 1.951 57.903 55.803 0.249 0.000 0.850 510 Q CB -0.378 28.483 28.738 0.204 0.000 0.901 510 Q HN 0.821 nan 8.270 nan 0.000 0.422 511 Y N 1.261 121.656 120.300 0.159 0.000 2.145 511 Y HA -0.216 4.333 4.550 -0.002 0.000 0.286 511 Y C 2.140 178.185 175.900 0.243 0.000 1.145 511 Y CA 1.618 59.821 58.100 0.173 0.000 1.148 511 Y CB 0.046 38.589 38.460 0.138 0.000 0.981 511 Y HN -0.072 nan 8.280 nan 0.000 0.507 512 R N -1.189 119.458 120.500 0.244 0.000 2.096 512 R HA -0.203 4.136 4.340 -0.002 0.000 0.235 512 R C 2.216 178.602 176.300 0.143 0.000 1.127 512 R CA 1.697 57.888 56.100 0.152 0.000 0.968 512 R CB -0.846 29.536 30.300 0.138 0.000 0.861 512 R HN 0.404 nan 8.270 nan 0.000 0.440 513 F N 1.582 121.550 119.950 0.029 0.000 2.171 513 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 513 F C 1.950 177.722 175.800 -0.048 0.000 1.090 513 F CA 1.242 59.232 58.000 -0.017 0.000 1.293 513 F CB -0.083 38.908 39.000 -0.015 0.000 1.013 513 F HN -0.105 nan 8.300 nan 0.000 0.486 514 I N -1.174 119.393 120.570 -0.006 0.000 2.179 514 I HA -0.362 3.806 4.170 -0.002 0.000 0.242 514 I C 2.083 178.036 176.117 -0.273 0.000 1.088 514 I CA 1.523 62.711 61.300 -0.186 0.000 1.357 514 I CB -0.776 37.102 38.000 -0.203 0.000 1.051 514 I HN 0.088 nan 8.210 nan 0.000 0.409 515 Y N 0.086 120.227 120.300 -0.265 0.000 2.128 515 Y HA -0.330 4.219 4.550 -0.002 0.000 0.284 515 Y C 2.734 178.521 175.900 -0.188 0.000 1.154 515 Y CA 1.986 59.956 58.100 -0.215 0.000 1.149 515 Y CB -0.341 38.000 38.460 -0.199 0.000 0.976 515 Y HN 0.110 nan 8.280 nan 0.000 0.505 516 M N -0.578 118.988 119.600 -0.057 0.000 2.108 516 M HA -0.244 4.235 4.480 -0.002 0.000 0.261 516 M C 2.310 178.486 176.300 -0.207 0.000 1.066 516 M CA 1.953 57.178 55.300 -0.125 0.000 1.107 516 M CB -0.200 32.292 32.600 -0.180 0.000 1.356 516 M HN 0.306 nan 8.290 nan 0.000 0.406 517 A N -0.437 122.136 122.820 -0.412 0.000 1.877 517 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 517 A C 2.022 179.520 177.584 -0.143 0.000 1.186 517 A CA 1.920 53.723 52.037 -0.390 0.000 0.620 517 A CB -1.130 17.537 19.000 -0.555 0.000 0.822 517 A HN 0.411 nan 8.150 nan 0.000 0.443 518 V N -0.137 119.687 119.914 -0.151 0.000 2.343 518 V HA -0.274 3.844 4.120 -0.002 0.000 0.247 518 V C 2.763 178.875 176.094 0.031 0.000 1.051 518 V CA 2.383 64.640 62.300 -0.072 0.000 1.036 518 V CB -0.730 31.003 31.823 -0.150 0.000 0.654 518 V HN 0.698 nan 8.190 nan 0.000 0.451 519 Q N -0.073 119.736 119.800 0.016 0.000 2.119 519 Q HA -0.227 4.112 4.340 -0.002 0.000 0.201 519 Q C 2.080 178.113 176.000 0.056 0.000 0.972 519 Q CA 2.210 58.034 55.803 0.035 0.000 0.847 519 Q CB -0.568 28.188 28.738 0.029 0.000 0.903 519 Q HN 0.824 nan 8.270 nan 0.000 0.433 520 H N -1.522 117.527 119.070 -0.035 0.000 2.353 520 H HA -0.156 4.399 4.556 -0.002 0.000 0.300 520 H C 1.608 176.933 175.328 -0.005 0.000 1.090 520 H CA 1.800 57.829 56.048 -0.032 0.000 1.327 520 H CB -0.175 29.553 29.762 -0.057 0.000 1.383 520 H HN 0.410 nan 8.280 nan 0.000 0.508 521 Y N 0.624 120.975 120.300 0.085 0.000 2.128 521 Y HA -0.230 4.318 4.550 -0.002 0.000 0.284 521 Y C 2.224 178.109 175.900 -0.024 0.000 1.154 521 Y CA 1.970 60.083 58.100 0.022 0.000 1.149 521 Y CB -0.444 37.997 38.460 -0.031 0.000 0.976 521 Y HN 0.231 nan 8.280 nan 0.000 0.505 522 I N -0.294 120.279 120.570 0.005 0.000 2.163 522 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 522 I C 2.345 178.378 176.117 -0.140 0.000 1.085 522 I CA 1.857 63.113 61.300 -0.073 0.000 1.347 522 I CB -0.648 37.353 38.000 0.002 0.000 1.044 522 I HN 0.141 nan 8.210 nan 0.000 0.408 523 E N -0.076 120.047 120.200 -0.128 0.000 2.110 523 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 523 E C 2.153 178.633 176.600 -0.200 0.000 0.988 523 E CA 1.612 57.916 56.400 -0.161 0.000 0.804 523 E CB -1.060 28.530 29.700 -0.182 0.000 0.745 523 E HN 0.612 nan 8.360 nan 0.000 0.458 524 T N 1.306 115.714 114.554 -0.243 0.000 2.684 524 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 524 T C 1.963 176.530 174.700 -0.223 0.000 1.036 524 T CA 1.325 63.292 62.100 -0.221 0.000 1.148 524 T CB -0.384 68.367 68.868 -0.195 0.000 0.863 524 T HN 0.185 nan 8.240 nan 0.000 0.436 525 L N 0.669 121.708 121.223 -0.307 0.000 2.079 525 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 525 L C 2.852 179.634 176.870 -0.146 0.000 1.081 525 L CA 1.476 56.170 54.840 -0.243 0.000 0.752 525 L CB -0.579 41.314 42.059 -0.276 0.000 0.896 525 L HN 0.382 nan 8.230 nan 0.000 0.433 526 Q N -0.554 119.166 119.800 -0.132 0.000 2.172 526 Q HA -0.152 4.187 4.340 -0.002 0.000 0.200 526 Q C 2.258 178.208 176.000 -0.083 0.000 0.964 526 Q CA 1.022 56.769 55.803 -0.092 0.000 0.855 526 Q CB 0.020 28.709 28.738 -0.083 0.000 0.918 526 Q HN 0.455 nan 8.270 nan 0.000 0.444 527 R N -0.076 120.366 120.500 -0.097 0.000 2.153 527 R HA 0.029 4.368 4.340 -0.002 0.000 0.218 527 R C 1.461 177.723 176.300 -0.063 0.000 1.072 527 R CA 0.702 56.755 56.100 -0.078 0.000 0.990 527 R CB -0.107 30.140 30.300 -0.089 0.000 0.889 527 R HN 0.062 nan 8.270 nan 0.000 0.452 528 R N 0.000 120.458 120.500 -0.070 0.000 2.786 528 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 528 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 528 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 528 R HN 0.000 nan 8.270 nan 0.000 0.535