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 3by1_1_A DATA FIRST_RESID 230 DATA SEQUENCE PFTLPNLPLS SLSNSRAPLP ISSMGISPDN VQSVQFQNGR CTLDGRLVGT DATA SEQUENCE TPVSLSHVAK IRGTSNGTVI NLTELDGTPF HPFEGPAPIG FPDLGGCDWH DATA SEQUENCE INMTQFGHSX QTQYDVDTTP DTFVPHLGSI QANGIGSGNY VGVLSWISPP DATA SEQUENCE SHPSGSQVDL WKIPNYGSXX TEATHLAPSV YPPGFGEVLV FFMSKMPGPG DATA SEQUENCE AYNLPCLLPQ EYISHLASEQ APXXGEAALL HYVDPDTGRN LGEFKAYPDG DATA SEQUENCE FLTCVPNGAX XGPQQLPING VFVFVSWVSR FYQLKPV 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.302 177.300 0.004 0.000 1.155 230 P CA 0.000 63.146 63.100 0.077 0.000 0.800 230 P CB 0.000 31.740 31.700 0.066 0.000 0.726 231 F N 2.384 122.157 119.950 -0.295 0.000 2.459 231 F HA 0.532 5.083 4.527 0.040 0.000 0.346 231 F C 0.492 175.970 175.800 -0.536 0.000 1.128 231 F CA 1.128 58.827 58.000 -0.502 0.000 1.268 231 F CB 1.020 39.434 39.000 -0.977 0.000 1.161 231 F HN 0.554 nan 8.300 nan 0.000 0.583 232 T N 4.612 118.546 114.554 -1.034 0.000 2.894 232 T HA 0.649 5.023 4.350 0.041 0.000 0.309 232 T C -1.297 172.933 174.700 -0.783 0.000 1.208 232 T CA -1.041 60.681 62.100 -0.631 0.000 1.016 232 T CB 1.256 69.982 68.868 -0.236 0.000 1.192 232 T HN 0.634 nan 8.240 nan 0.000 0.491 233 L N 1.615 122.464 121.223 -0.624 0.000 2.362 233 L HA 0.573 4.937 4.340 0.041 0.000 0.271 233 L C -2.454 173.898 176.870 -0.863 0.000 1.002 233 L CA -2.712 51.630 54.840 -0.831 0.000 0.818 233 L CB 2.205 43.962 42.059 -0.503 0.000 1.298 233 L HN 0.495 nan 8.230 nan 0.000 0.420 234 P HA -0.107 nan 4.420 nan 0.000 0.261 234 P C -0.510 176.600 177.300 -0.317 0.000 1.165 234 P CA 0.238 62.944 63.100 -0.658 0.000 0.759 234 P CB 0.289 31.688 31.700 -0.503 0.000 0.772 235 N N 3.745 122.337 118.700 -0.180 0.000 3.259 235 N HA 0.142 4.907 4.740 0.041 0.000 0.308 235 N C -1.167 174.308 175.510 -0.058 0.000 1.334 235 N CA 0.140 53.133 53.050 -0.095 0.000 1.202 235 N CB -0.871 37.576 38.487 -0.067 0.000 1.485 235 N HN 0.282 nan 8.380 nan 0.000 0.549 236 L N 0.721 121.920 121.223 -0.040 0.000 2.401 236 L HA 0.592 4.957 4.340 0.041 0.000 0.266 236 L C -2.243 174.640 176.870 0.023 0.000 0.991 236 L CA -2.320 52.517 54.840 -0.004 0.000 0.818 236 L CB 2.349 44.415 42.059 0.011 0.000 1.321 236 L HN 0.084 nan 8.230 nan 0.000 0.413 237 P HA 0.027 nan 4.420 nan 0.000 0.267 237 P C 0.395 177.725 177.300 0.050 0.000 1.200 237 P CA -0.387 62.715 63.100 0.004 0.000 0.772 237 P CB 0.653 32.351 31.700 -0.004 0.000 0.855 238 L N 2.257 123.526 121.223 0.077 0.000 2.141 238 L HA -0.140 4.224 4.340 0.041 0.000 0.209 238 L C 2.182 179.094 176.870 0.070 0.000 1.094 238 L CA 2.005 56.902 54.840 0.095 0.000 0.763 238 L CB -1.724 40.447 42.059 0.186 0.000 0.908 238 L HN 0.399 nan 8.230 nan 0.000 0.437 239 S N -1.929 113.813 115.700 0.070 0.000 2.507 239 S HA -0.095 4.399 4.470 0.041 0.000 0.235 239 S C 1.700 176.322 174.600 0.037 0.000 0.988 239 S CA 0.857 59.090 58.200 0.056 0.000 0.944 239 S CB -0.557 62.673 63.200 0.051 0.000 0.762 239 S HN 0.516 nan 8.310 nan 0.000 0.526 240 S N 0.225 115.944 115.700 0.032 0.000 2.554 240 S HA 0.455 4.950 4.470 0.041 0.000 0.226 240 S C 0.360 174.974 174.600 0.024 0.000 0.980 240 S CA -0.767 57.447 58.200 0.024 0.000 0.939 240 S CB -0.302 62.910 63.200 0.020 0.000 0.832 240 S HN 0.432 nan 8.310 nan 0.000 0.486 241 L N 1.076 122.312 121.223 0.021 0.000 2.376 241 L HA 0.683 5.047 4.340 0.041 0.000 0.267 241 L C 0.308 177.175 176.870 -0.006 0.000 1.035 241 L CA -0.836 54.008 54.840 0.007 0.000 0.800 241 L CB 1.478 43.528 42.059 -0.014 0.000 1.290 241 L HN 0.230 nan 8.230 nan 0.000 0.462 242 S N 0.162 115.852 115.700 -0.017 0.000 2.536 242 S HA 0.292 4.786 4.470 0.041 0.000 0.298 242 S C -0.445 174.138 174.600 -0.027 0.000 1.083 242 S CA -0.800 57.393 58.200 -0.011 0.000 0.995 242 S CB 1.514 64.716 63.200 0.003 0.000 1.058 242 S HN 0.646 nan 8.310 nan 0.000 0.488 243 N N 1.429 120.125 118.700 -0.005 0.000 2.344 243 N HA -0.027 4.737 4.740 0.041 0.000 0.236 243 N C 0.955 176.465 175.510 -0.001 0.000 1.279 243 N CA 0.817 53.872 53.050 0.007 0.000 0.882 243 N CB 0.883 39.373 38.487 0.005 0.000 1.110 243 N HN 0.758 nan 8.380 nan 0.000 0.436 244 S N 1.806 117.515 115.700 0.015 0.000 2.540 244 S HA 0.235 4.729 4.470 0.041 0.000 0.218 244 S C 1.021 175.625 174.600 0.007 0.000 0.977 244 S CA -0.226 57.988 58.200 0.024 0.000 0.918 244 S CB 0.334 63.570 63.200 0.059 0.000 0.806 244 S HN 0.611 nan 8.310 nan 0.000 0.496 245 R N 1.061 121.537 120.500 -0.039 0.000 2.472 245 R HA 0.647 5.012 4.340 0.041 0.000 0.279 245 R C 0.016 176.242 176.300 -0.124 0.000 0.953 245 R CA 0.451 56.495 56.100 -0.093 0.000 1.088 245 R CB 1.042 31.231 30.300 -0.186 0.000 1.197 245 R HN 0.432 nan 8.270 nan 0.000 0.536 246 A N 1.163 123.928 122.820 -0.090 0.000 2.581 246 A HA 0.287 4.632 4.320 0.041 0.000 0.294 246 A C -2.825 174.728 177.584 -0.053 0.000 1.035 246 A CA -1.180 50.798 52.037 -0.098 0.000 0.684 246 A CB 1.028 19.956 19.000 -0.120 0.000 1.282 246 A HN -0.096 nan 8.150 nan 0.000 0.417 247 P HA 0.414 nan 4.420 nan 0.000 0.237 247 P C -1.075 176.218 177.300 -0.012 0.000 1.788 247 P CA 0.396 63.485 63.100 -0.018 0.000 1.061 247 P CB -0.606 31.085 31.700 -0.015 0.000 1.967 248 L N 4.032 125.250 121.223 -0.009 0.000 2.410 248 L HA 0.500 4.864 4.340 0.041 0.000 0.270 248 L C -2.251 174.625 176.870 0.009 0.000 0.983 248 L CA -2.992 51.848 54.840 -0.000 0.000 0.822 248 L CB 2.826 44.883 42.059 -0.003 0.000 1.285 248 L HN -0.031 nan 8.230 nan 0.000 0.409 249 P HA 0.056 nan 4.420 nan 0.000 0.267 249 P C -0.454 176.865 177.300 0.031 0.000 1.200 249 P CA 0.128 63.240 63.100 0.020 0.000 0.772 249 P CB 0.950 32.662 31.700 0.020 0.000 0.855 250 I N 2.454 123.048 120.570 0.041 0.000 2.396 250 I HA -0.042 4.152 4.170 0.041 0.000 0.289 250 I C 1.699 177.864 176.117 0.080 0.000 1.056 250 I CA 0.276 61.620 61.300 0.074 0.000 1.365 250 I CB 0.689 38.744 38.000 0.092 0.000 1.407 250 I HN 0.406 nan 8.210 nan 0.000 0.509 251 S N 3.137 118.885 115.700 0.079 0.000 2.524 251 S HA 0.159 4.654 4.470 0.041 0.000 0.216 251 S C 0.495 175.147 174.600 0.087 0.000 0.987 251 S CA 0.159 58.401 58.200 0.070 0.000 0.909 251 S CB 0.061 63.292 63.200 0.052 0.000 0.781 251 S HN 0.766 nan 8.310 nan 0.000 0.521 252 S N -0.310 115.458 115.700 0.114 0.000 2.683 252 S HA 0.539 5.034 4.470 0.041 0.000 0.264 252 S C -1.371 173.309 174.600 0.133 0.000 1.066 252 S CA -1.141 57.128 58.200 0.115 0.000 0.846 252 S CB 0.351 63.603 63.200 0.087 0.000 1.114 252 S HN 0.198 nan 8.310 nan 0.000 0.476 253 M N 0.752 120.403 119.600 0.085 0.000 2.537 253 M HA 0.771 5.276 4.480 0.041 0.000 0.324 253 M C 0.471 176.806 176.300 0.059 0.000 1.187 253 M CA -0.231 55.075 55.300 0.010 0.000 0.993 253 M CB 1.926 34.495 32.600 -0.052 0.000 1.666 253 M HN 1.169 nan 8.290 nan 0.000 0.461 254 G N 1.271 110.124 108.800 0.089 0.000 2.606 254 G HA2 0.706 4.690 3.960 0.041 0.000 0.300 254 G HA3 0.706 4.690 3.960 0.041 0.000 0.300 254 G C -1.865 173.201 174.900 0.277 0.000 1.360 254 G CA -0.514 44.693 45.100 0.177 0.000 0.783 254 G HN 0.485 nan 8.290 nan 0.000 0.484 255 I N 0.419 121.149 120.570 0.267 0.000 3.002 255 I HA 0.541 4.735 4.170 0.041 0.000 0.310 255 I C 0.744 176.940 176.117 0.132 0.000 1.087 255 I CA -1.009 60.444 61.300 0.255 0.000 1.017 255 I CB 1.656 39.733 38.000 0.129 0.000 1.226 255 I HN 0.689 nan 8.210 nan 0.000 0.443 256 S N 3.538 119.165 115.700 -0.122 0.000 2.632 256 S HA 0.631 5.125 4.470 0.041 0.000 0.271 256 S C -2.591 171.710 174.600 -0.499 0.000 1.260 256 S CA -0.902 56.831 58.200 -0.780 0.000 1.010 256 S CB 0.884 63.443 63.200 -1.068 0.000 0.965 256 S HN 0.351 nan 8.310 nan 0.000 0.534 257 P HA 0.204 nan 4.420 nan 0.000 0.271 257 P C 0.267 177.399 177.300 -0.281 0.000 1.233 257 P CA -0.392 62.511 63.100 -0.328 0.000 0.789 257 P CB 0.316 31.826 31.700 -0.316 0.000 0.951 258 D N 0.563 120.863 120.400 -0.166 0.000 2.265 258 D HA -0.128 4.537 4.640 0.041 0.000 0.208 258 D C 0.710 176.929 176.300 -0.135 0.000 0.977 258 D CA 1.172 55.096 54.000 -0.127 0.000 0.871 258 D CB -0.295 40.458 40.800 -0.079 0.000 0.925 258 D HN 0.472 nan 8.370 nan 0.000 0.485 259 N N 0.295 118.898 118.700 -0.161 0.000 2.376 259 N HA 0.010 4.775 4.740 0.041 0.000 0.249 259 N C -0.595 174.799 175.510 -0.193 0.000 1.140 259 N CA -0.098 52.868 53.050 -0.139 0.000 0.870 259 N CB 0.665 39.092 38.487 -0.101 0.000 1.124 259 N HN -0.147 nan 8.380 nan 0.000 0.505 260 V N 1.597 121.350 119.914 -0.269 0.000 2.380 260 V HA 0.180 4.324 4.120 0.041 0.000 0.272 260 V C 0.163 176.110 176.094 -0.244 0.000 1.011 260 V CA -0.475 61.622 62.300 -0.338 0.000 0.826 260 V CB 1.329 32.729 31.823 -0.705 0.000 1.040 260 V HN 0.027 nan 8.190 nan 0.000 0.441 261 Q N 1.904 121.616 119.800 -0.147 0.000 1.940 261 Q HA 0.126 4.490 4.340 0.041 0.000 0.200 261 Q C 1.344 177.275 176.000 -0.115 0.000 0.977 261 Q CA 1.139 56.894 55.803 -0.080 0.000 0.841 261 Q CB -0.091 28.652 28.738 0.008 0.000 0.901 261 Q HN 0.821 nan 8.270 nan 0.000 0.446 262 S N -0.616 114.980 115.700 -0.173 0.000 2.672 262 S HA 0.661 5.155 4.470 0.041 0.000 0.276 262 S C -0.294 174.110 174.600 -0.326 0.000 1.207 262 S CA -0.896 57.050 58.200 -0.425 0.000 1.002 262 S CB 1.444 64.034 63.200 -1.017 0.000 0.998 262 S HN 0.082 nan 8.310 nan 0.000 0.542 263 V N 0.836 120.518 119.914 -0.387 0.000 2.962 263 V HA 0.573 4.718 4.120 0.041 0.000 0.313 263 V C -0.668 175.192 176.094 -0.391 0.000 1.099 263 V CA -0.588 61.474 62.300 -0.396 0.000 0.971 263 V CB 2.112 33.601 31.823 -0.557 0.000 1.028 263 V HN 1.045 nan 8.190 nan 0.000 0.430 264 Q N 2.964 122.606 119.800 -0.262 0.000 2.632 264 Q HA 0.394 4.758 4.340 0.041 0.000 0.352 264 Q C -1.134 174.973 176.000 0.178 0.000 0.821 264 Q CA -0.228 55.537 55.803 -0.062 0.000 1.060 264 Q CB 0.424 29.163 28.738 0.000 0.000 1.429 264 Q HN 0.695 nan 8.270 nan 0.000 0.391 265 F N 0.971 121.006 119.950 0.141 0.000 2.563 265 F HA 0.030 4.581 4.527 0.040 0.000 0.363 265 F C 1.552 177.440 175.800 0.147 0.000 1.123 265 F CA -0.440 57.656 58.000 0.160 0.000 1.307 265 F CB 0.925 40.027 39.000 0.171 0.000 1.115 265 F HN 0.331 nan 8.300 nan 0.000 0.592 266 Q N 1.206 121.223 119.800 0.362 0.000 2.376 266 Q HA 0.096 4.461 4.340 0.041 0.000 0.206 266 Q C 0.013 176.134 176.000 0.201 0.000 0.921 266 Q CA 0.561 56.503 55.803 0.231 0.000 0.911 266 Q CB 0.040 28.888 28.738 0.184 0.000 1.032 266 Q HN 0.564 nan 8.270 nan 0.000 0.510 267 N N -0.424 118.405 118.700 0.214 0.000 2.459 267 N HA 0.342 5.106 4.740 0.041 0.000 0.288 267 N C 0.336 175.953 175.510 0.178 0.000 1.186 267 N CA 0.495 53.639 53.050 0.156 0.000 0.917 267 N CB 1.304 39.852 38.487 0.103 0.000 1.219 267 N HN 0.169 nan 8.380 nan 0.000 0.525 268 G N 0.715 109.599 108.800 0.141 0.000 2.273 268 G HA2 -0.250 3.734 3.960 0.041 0.000 0.280 268 G HA3 -0.250 3.734 3.960 0.041 0.000 0.280 268 G C -0.426 174.591 174.900 0.196 0.000 1.047 268 G CA 0.060 45.254 45.100 0.158 0.000 0.869 268 G HN 0.370 nan 8.290 nan 0.000 0.502 269 R N -0.571 120.031 120.500 0.171 0.000 2.337 269 R HA 0.644 5.008 4.340 0.041 0.000 0.319 269 R C -0.542 175.840 176.300 0.137 0.000 0.954 269 R CA -0.317 55.884 56.100 0.169 0.000 0.840 269 R CB 0.952 31.351 30.300 0.164 0.000 1.164 269 R HN 0.577 nan 8.270 nan 0.000 0.472 270 C N 2.228 121.614 119.300 0.143 0.000 3.006 270 C HA 0.506 4.990 4.460 0.041 0.000 0.359 270 C C 0.543 175.612 174.990 0.131 0.000 1.103 270 C CA -0.329 58.763 59.018 0.123 0.000 1.286 270 C CB 1.483 29.292 27.740 0.116 0.000 1.694 270 C HN 0.998 nan 8.230 nan 0.000 0.511 271 T N 2.879 117.501 114.554 0.113 0.000 2.788 271 T HA 0.344 4.719 4.350 0.041 0.000 0.287 271 T C 1.209 175.991 174.700 0.137 0.000 1.007 271 T CA -0.533 61.631 62.100 0.108 0.000 1.005 271 T CB 0.579 69.495 68.868 0.080 0.000 1.012 271 T HN 0.688 nan 8.240 nan 0.000 0.530 272 L N -0.097 121.217 121.223 0.150 0.000 2.395 272 L HA 0.040 4.405 4.340 0.041 0.000 0.218 272 L C 2.537 179.563 176.870 0.259 0.000 1.130 272 L CA 0.764 55.773 54.840 0.281 0.000 0.826 272 L CB -0.570 41.635 42.059 0.245 0.000 0.941 272 L HN 0.765 nan 8.230 nan 0.000 0.451 273 D N 0.763 121.242 120.400 0.131 0.000 2.263 273 D HA -0.123 4.542 4.640 0.041 0.000 0.208 273 D C 1.652 178.003 176.300 0.085 0.000 0.971 273 D CA 1.409 55.460 54.000 0.086 0.000 0.867 273 D CB 0.342 41.166 40.800 0.040 0.000 0.929 273 D HN 0.443 nan 8.370 nan 0.000 0.492 274 G N 0.472 109.329 108.800 0.095 0.000 2.179 274 G HA2 -0.224 3.760 3.960 0.041 0.000 0.220 274 G HA3 -0.224 3.760 3.960 0.041 0.000 0.220 274 G C 0.419 175.351 174.900 0.054 0.000 0.990 274 G CA -0.015 45.126 45.100 0.068 0.000 0.646 274 G HN 0.320 nan 8.290 nan 0.000 0.517 275 R N 0.961 121.496 120.500 0.058 0.000 2.265 275 R HA 0.547 4.911 4.340 0.041 0.000 0.314 275 R C 0.287 176.625 176.300 0.063 0.000 1.053 275 R CA -0.441 55.689 56.100 0.051 0.000 0.931 275 R CB 0.148 30.476 30.300 0.046 0.000 1.024 275 R HN 0.322 nan 8.270 nan 0.000 0.457 276 L N 4.884 126.140 121.223 0.056 0.000 2.350 276 L HA 0.419 4.783 4.340 0.041 0.000 0.275 276 L C 0.148 177.059 176.870 0.068 0.000 1.099 276 L CA -0.851 54.028 54.840 0.064 0.000 0.808 276 L CB 1.399 43.488 42.059 0.050 0.000 1.149 276 L HN 0.380 nan 8.230 nan 0.000 0.442 277 V N -0.876 119.087 119.914 0.081 0.000 3.040 277 V HA 1.009 5.154 4.120 0.041 0.000 0.312 277 V C 0.325 176.472 176.094 0.088 0.000 1.115 277 V CA -0.005 62.344 62.300 0.081 0.000 0.998 277 V CB 0.975 32.850 31.823 0.088 0.000 1.042 277 V HN 1.032 nan 8.190 nan 0.000 0.433 278 G N 2.574 111.421 108.800 0.078 0.000 2.525 278 G HA2 -0.169 3.815 3.960 0.041 0.000 0.248 278 G HA3 -0.169 3.815 3.960 0.041 0.000 0.248 278 G C 0.607 175.549 174.900 0.069 0.000 1.238 278 G CA 0.722 45.865 45.100 0.072 0.000 0.926 278 G HN 2.250 nan 8.290 nan 0.000 0.574 279 T N -1.576 113.025 114.554 0.078 0.000 3.122 279 T HA 0.425 4.799 4.350 0.041 0.000 0.250 279 T C 0.980 175.736 174.700 0.092 0.000 1.067 279 T CA 1.161 63.312 62.100 0.085 0.000 0.966 279 T CB -0.101 68.833 68.868 0.111 0.000 1.002 279 T HN 0.910 nan 8.240 nan 0.000 0.542 280 T N 5.740 120.348 114.554 0.090 0.000 2.871 280 T HA 0.233 4.607 4.350 0.041 0.000 0.296 280 T C -2.099 172.631 174.700 0.050 0.000 0.998 280 T CA -0.517 61.632 62.100 0.080 0.000 1.162 280 T CB 0.561 69.484 68.868 0.090 0.000 0.947 280 T HN 0.368 nan 8.240 nan 0.000 0.536 281 P HA 0.408 nan 4.420 nan 0.000 0.288 281 P C 0.663 177.935 177.300 -0.046 0.000 1.297 281 P CA -0.682 62.395 63.100 -0.039 0.000 0.864 281 P CB 1.488 33.155 31.700 -0.055 0.000 1.237 282 V N -0.559 119.290 119.914 -0.108 0.000 2.302 282 V HA -0.052 4.092 4.120 0.041 0.000 0.243 282 V C 1.553 177.622 176.094 -0.043 0.000 1.036 282 V CA 1.725 63.987 62.300 -0.063 0.000 1.020 282 V CB -0.483 31.294 31.823 -0.077 0.000 0.657 282 V HN 0.629 nan 8.190 nan 0.000 0.453 283 S N -0.095 115.556 115.700 -0.082 0.000 2.554 283 S HA 0.288 4.782 4.470 0.041 0.000 0.278 283 S C 0.647 175.290 174.600 0.073 0.000 1.242 283 S CA -0.586 57.620 58.200 0.011 0.000 1.051 283 S CB 1.097 64.330 63.200 0.055 0.000 0.986 283 S HN 0.306 nan 8.310 nan 0.000 0.502 284 L N 4.344 125.611 121.223 0.072 0.000 2.456 284 L HA -0.007 4.357 4.340 0.041 0.000 0.224 284 L C 1.966 178.893 176.870 0.094 0.000 1.148 284 L CA 1.712 56.593 54.840 0.068 0.000 0.825 284 L CB -1.099 40.986 42.059 0.044 0.000 0.937 284 L HN 0.899 nan 8.230 nan 0.000 0.450 285 S N -2.528 113.262 115.700 0.149 0.000 2.515 285 S HA -0.135 4.359 4.470 0.041 0.000 0.231 285 S C 1.292 175.967 174.600 0.125 0.000 0.987 285 S CA 0.466 58.748 58.200 0.136 0.000 0.936 285 S CB -0.391 62.896 63.200 0.145 0.000 0.766 285 S HN 0.576 nan 8.310 nan 0.000 0.528 286 H N 0.049 119.131 119.070 0.019 0.000 2.652 286 H HA 0.466 5.046 4.556 0.040 0.000 0.274 286 H C -0.011 175.319 175.328 0.003 0.000 1.021 286 H CA -0.361 55.699 56.048 0.020 0.000 1.187 286 H CB 0.294 30.075 29.762 0.031 0.000 1.505 286 H HN 0.205 nan 8.280 nan 0.000 0.530 287 V N 1.309 121.283 119.914 0.100 0.000 2.572 287 V HA 0.262 4.406 4.120 0.041 0.000 0.291 287 V C 0.975 177.036 176.094 -0.056 0.000 1.039 287 V CA 0.155 62.469 62.300 0.024 0.000 1.055 287 V CB 0.414 32.243 31.823 0.011 0.000 0.969 287 V HN 0.616 nan 8.190 nan 0.000 0.482 288 A N 3.876 126.628 122.820 -0.114 0.000 2.745 288 A HA -0.216 4.128 4.320 0.041 0.000 0.296 288 A C 0.375 177.806 177.584 -0.254 0.000 1.500 288 A CA 1.452 53.334 52.037 -0.258 0.000 0.766 288 A CB -1.682 17.144 19.000 -0.290 0.000 1.030 288 A HN 0.795 nan 8.150 nan 0.000 0.489 289 K N -1.009 119.290 120.400 -0.170 0.000 2.352 289 K HA 0.897 5.241 4.320 0.041 0.000 0.240 289 K C -0.048 176.496 176.600 -0.093 0.000 1.017 289 K CA -0.309 55.903 56.287 -0.125 0.000 0.851 289 K CB 2.006 34.468 32.500 -0.063 0.000 1.261 289 K HN 0.921 nan 8.250 nan 0.000 0.451 290 I N -1.840 118.712 120.570 -0.030 0.000 2.913 290 I HA 0.663 4.857 4.170 0.041 0.000 0.302 290 I C -1.482 174.689 176.117 0.090 0.000 1.246 290 I CA -0.988 60.353 61.300 0.069 0.000 1.010 290 I CB 2.428 40.488 38.000 0.100 0.000 1.259 290 I HN 0.387 nan 8.210 nan 0.000 0.434 291 R N 2.766 123.335 120.500 0.114 0.000 2.574 291 R HA 0.921 5.286 4.340 0.041 0.000 0.288 291 R C -0.902 175.466 176.300 0.113 0.000 1.004 291 R CA -0.115 56.055 56.100 0.116 0.000 0.895 291 R CB 2.086 32.450 30.300 0.106 0.000 1.191 291 R HN 1.226 nan 8.270 nan 0.000 0.444 292 G N 0.427 109.302 108.800 0.125 0.000 2.368 292 G HA2 0.303 4.287 3.960 0.041 0.000 0.293 292 G HA3 0.303 4.287 3.960 0.041 0.000 0.293 292 G C -1.584 173.395 174.900 0.132 0.000 1.467 292 G CA -0.631 44.533 45.100 0.106 0.000 0.804 292 G HN 0.428 nan 8.290 nan 0.000 0.535 293 T N 0.952 115.566 114.554 0.100 0.000 2.756 293 T HA 0.544 4.918 4.350 0.041 0.000 0.290 293 T C 0.475 175.229 174.700 0.091 0.000 0.985 293 T CA -0.069 62.096 62.100 0.107 0.000 0.955 293 T CB 1.257 70.164 68.868 0.066 0.000 0.930 293 T HN 0.724 nan 8.240 nan 0.000 0.451 294 S N 2.416 118.199 115.700 0.138 0.000 2.531 294 S HA 0.067 4.562 4.470 0.041 0.000 0.279 294 S C 1.265 175.890 174.600 0.042 0.000 1.305 294 S CA -0.454 57.773 58.200 0.045 0.000 1.058 294 S CB 0.109 63.319 63.200 0.016 0.000 0.899 294 S HN 0.760 nan 8.310 nan 0.000 0.493 295 N N 3.554 122.261 118.700 0.011 0.000 2.373 295 N HA 0.193 4.957 4.740 0.041 0.000 0.181 295 N C 1.223 176.737 175.510 0.008 0.000 1.082 295 N CA 1.172 54.230 53.050 0.014 0.000 0.885 295 N CB 0.066 38.560 38.487 0.012 0.000 0.977 295 N HN 0.894 nan 8.380 nan 0.000 0.462 296 G N -1.245 107.552 108.800 -0.005 0.000 2.284 296 G HA2 -0.310 3.674 3.960 0.041 0.000 0.216 296 G HA3 -0.310 3.674 3.960 0.041 0.000 0.216 296 G C 1.008 175.901 174.900 -0.011 0.000 1.009 296 G CA 0.905 46.001 45.100 -0.007 0.000 0.625 296 G HN 0.605 nan 8.290 nan 0.000 0.501 297 T N -3.175 111.375 114.554 -0.006 0.000 2.980 297 T HA 0.626 5.000 4.350 0.041 0.000 0.252 297 T C 0.427 175.130 174.700 0.004 0.000 0.962 297 T CA 1.152 63.253 62.100 0.002 0.000 0.932 297 T CB 1.044 69.918 68.868 0.010 0.000 1.188 297 T HN 1.350 nan 8.240 nan 0.000 0.500 298 V N 0.836 120.749 119.914 -0.002 0.000 3.114 298 V HA 0.644 4.789 4.120 0.041 0.000 0.308 298 V C -1.752 174.335 176.094 -0.012 0.000 1.168 298 V CA -1.461 60.842 62.300 0.005 0.000 1.015 298 V CB 2.381 34.214 31.823 0.017 0.000 1.050 298 V HN 0.443 nan 8.190 nan 0.000 0.433 299 I N 4.309 124.876 120.570 -0.005 0.000 2.382 299 I HA 0.444 4.639 4.170 0.041 0.000 0.286 299 I C -0.441 175.691 176.117 0.025 0.000 1.002 299 I CA -0.555 60.739 61.300 -0.011 0.000 1.135 299 I CB 1.563 39.529 38.000 -0.056 0.000 1.288 299 I HN 0.504 nan 8.210 nan 0.000 0.448 300 N N 7.691 126.410 118.700 0.031 0.000 2.408 300 N HA 0.388 5.153 4.740 0.041 0.000 0.257 300 N C -0.468 175.070 175.510 0.047 0.000 1.064 300 N CA -0.319 52.754 53.050 0.037 0.000 0.952 300 N CB 1.725 40.234 38.487 0.036 0.000 1.093 300 N HN 0.424 nan 8.380 nan 0.000 0.490 301 L N 1.611 122.858 121.223 0.041 0.000 2.417 301 L HA 0.329 4.693 4.340 0.041 0.000 0.268 301 L C 1.282 178.179 176.870 0.045 0.000 1.158 301 L CA -0.150 54.709 54.840 0.030 0.000 0.819 301 L CB 0.681 42.705 42.059 -0.058 0.000 1.112 301 L HN 0.548 nan 8.230 nan 0.000 0.458 302 T N -2.336 112.240 114.554 0.036 0.000 2.804 302 T HA 0.447 4.821 4.350 0.041 0.000 0.290 302 T C -0.421 174.294 174.700 0.025 0.000 1.099 302 T CA -1.124 61.005 62.100 0.049 0.000 1.011 302 T CB 1.778 70.677 68.868 0.053 0.000 1.291 302 T HN 0.386 nan 8.240 nan 0.000 0.523 303 E N 0.390 120.618 120.200 0.046 0.000 2.369 303 E HA 0.169 4.543 4.350 0.041 0.000 0.255 303 E C 1.094 177.729 176.600 0.059 0.000 1.172 303 E CA -0.746 55.683 56.400 0.048 0.000 0.932 303 E CB 0.684 30.431 29.700 0.078 0.000 1.040 303 E HN 0.435 nan 8.360 nan 0.000 0.454 304 L N 1.453 122.714 121.223 0.064 0.000 2.081 304 L HA -0.224 4.140 4.340 0.041 0.000 0.212 304 L C 1.637 178.527 176.870 0.035 0.000 1.080 304 L CA 1.901 56.758 54.840 0.029 0.000 0.754 304 L CB -0.784 41.229 42.059 -0.076 0.000 0.893 304 L HN 0.526 nan 8.230 nan 0.000 0.433 305 D N -0.440 119.990 120.400 0.050 0.000 2.123 305 D HA -0.119 4.545 4.640 0.041 0.000 0.196 305 D C 1.727 178.043 176.300 0.026 0.000 0.992 305 D CA 1.710 55.733 54.000 0.038 0.000 0.833 305 D CB 0.051 40.887 40.800 0.060 0.000 0.954 305 D HN 0.575 nan 8.370 nan 0.000 0.455 306 G N -1.020 107.806 108.800 0.044 0.000 2.192 306 G HA2 -0.202 3.782 3.960 0.041 0.000 0.193 306 G HA3 -0.202 3.782 3.960 0.041 0.000 0.193 306 G C 0.490 175.414 174.900 0.040 0.000 0.999 306 G CA 0.530 45.657 45.100 0.045 0.000 0.659 306 G HN 0.557 nan 8.290 nan 0.000 0.503 307 T N 0.826 115.404 114.554 0.040 0.000 2.910 307 T HA 0.629 5.004 4.350 0.041 0.000 0.293 307 T C -1.738 172.976 174.700 0.022 0.000 1.015 307 T CA -1.104 61.018 62.100 0.038 0.000 1.094 307 T CB 2.034 70.930 68.868 0.046 0.000 0.968 307 T HN 0.227 nan 8.240 nan 0.000 0.521 308 P HA 0.081 nan 4.420 nan 0.000 0.266 308 P C -1.025 176.110 177.300 -0.275 0.000 1.186 308 P CA -0.130 62.898 63.100 -0.119 0.000 0.767 308 P CB 0.201 31.864 31.700 -0.062 0.000 0.820 309 F N 3.157 122.780 119.950 -0.546 0.000 2.540 309 F HA 0.496 5.016 4.527 -0.011 0.000 0.317 309 F C -0.726 174.626 175.800 -0.748 0.000 1.104 309 F CA -0.699 56.975 58.000 -0.543 0.000 0.913 309 F CB 1.660 40.490 39.000 -0.282 0.000 1.170 309 F HN 0.361 nan 8.300 nan 0.000 0.450 310 H N 4.903 123.165 119.070 -1.345 0.000 2.747 310 H HA 0.374 4.963 4.556 0.054 0.000 0.371 310 H C -2.187 172.275 175.328 -1.443 0.000 1.161 310 H CA -1.950 53.433 56.048 -1.107 0.000 1.167 310 H CB 1.695 31.079 29.762 -0.631 0.000 1.732 310 H HN 0.292 nan 8.280 nan 0.000 0.544 311 P HA -0.234 nan 4.420 nan 0.000 0.215 311 P C 1.318 178.501 177.300 -0.195 0.000 1.157 311 P CA 1.480 64.193 63.100 -0.645 0.000 0.874 311 P CB -0.028 31.403 31.700 -0.449 0.000 0.790 312 F N 0.304 120.245 119.950 -0.016 0.000 2.307 312 F HA -0.110 4.448 4.527 0.051 0.000 0.301 312 F C 1.596 177.401 175.800 0.007 0.000 1.076 312 F CA 1.069 59.115 58.000 0.077 0.000 1.383 312 F CB -1.532 37.456 39.000 -0.020 0.000 1.055 312 F HN -0.017 nan 8.300 nan 0.000 0.526 313 E N 0.715 120.407 120.200 -0.847 0.000 2.107 313 E HA 0.270 4.644 4.350 0.041 0.000 0.191 313 E C 1.286 177.874 176.600 -0.020 0.000 0.982 313 E CA 0.740 56.835 56.400 -0.508 0.000 0.809 313 E CB -0.183 29.114 29.700 -0.671 0.000 0.756 313 E HN 0.597 nan 8.360 nan 0.000 0.459 314 G N -0.851 108.050 108.800 0.168 0.000 2.320 314 G HA2 0.007 3.992 3.960 0.041 0.000 0.296 314 G HA3 0.007 3.992 3.960 0.041 0.000 0.296 314 G C -2.533 172.589 174.900 0.370 0.000 1.306 314 G CA -0.658 44.606 45.100 0.273 0.000 0.836 314 G HN -0.264 nan 8.290 nan 0.000 0.517 315 P HA 0.175 nan 4.420 nan 0.000 0.219 315 P C 0.705 177.997 177.300 -0.013 0.000 1.146 315 P CA 2.239 65.259 63.100 -0.135 0.000 0.808 315 P CB 0.447 31.721 31.700 -0.710 0.000 0.779 316 A N -2.223 120.557 122.820 -0.066 0.000 2.483 316 A HA 0.592 4.937 4.320 0.041 0.000 0.294 316 A C -3.158 173.969 177.584 -0.760 0.000 1.077 316 A CA -1.268 50.473 52.037 -0.493 0.000 0.633 316 A CB 0.060 18.640 19.000 -0.701 0.000 1.318 316 A HN -0.235 nan 8.150 nan 0.000 0.455 317 P HA 0.335 nan 4.420 nan 0.000 0.270 317 P C -0.405 176.805 177.300 -0.150 0.000 1.223 317 P CA 0.012 62.657 63.100 -0.758 0.000 0.785 317 P CB 0.235 31.568 31.700 -0.612 0.000 0.923 318 I N 1.345 121.910 120.570 -0.009 0.000 2.710 318 I HA 0.026 4.221 4.170 0.041 0.000 0.286 318 I C 1.703 177.900 176.117 0.132 0.000 1.181 318 I CA 1.401 62.751 61.300 0.082 0.000 1.430 318 I CB -0.527 37.532 38.000 0.097 0.000 1.367 318 I HN 0.735 nan 8.210 nan 0.000 0.577 319 G N 5.432 114.317 108.800 0.141 0.000 2.253 319 G HA2 -0.329 3.655 3.960 0.041 0.000 0.251 319 G HA3 -0.329 3.655 3.960 0.041 0.000 0.251 319 G C 0.398 175.367 174.900 0.114 0.000 0.998 319 G CA -0.293 44.887 45.100 0.133 0.000 0.621 319 G HN 0.526 nan 8.290 nan 0.000 0.524 320 F N 3.407 123.355 119.950 -0.003 0.000 2.637 320 F HA 0.392 4.942 4.527 0.037 0.000 0.372 320 F C -1.441 174.353 175.800 -0.009 0.000 1.107 320 F CA -0.430 57.569 58.000 -0.002 0.000 1.325 320 F CB 0.462 39.489 39.000 0.046 0.000 1.016 320 F HN 0.026 nan 8.300 nan 0.000 0.593 321 P HA 0.013 nan 4.420 nan 0.000 0.267 321 P C -0.495 176.730 177.300 -0.125 0.000 1.205 321 P CA 0.329 63.045 63.100 -0.641 0.000 0.765 321 P CB 0.447 31.216 31.700 -1.552 0.000 0.828 322 D N 3.462 123.876 120.400 0.023 0.000 2.440 322 D HA 0.011 4.675 4.640 0.041 0.000 0.216 322 D C -0.172 176.247 176.300 0.198 0.000 1.150 322 D CA 0.147 54.320 54.000 0.289 0.000 0.832 322 D CB -0.131 40.852 40.800 0.306 0.000 0.992 322 D HN 0.248 nan 8.370 nan 0.000 0.502 323 L N 1.378 122.682 121.223 0.135 0.000 2.369 323 L HA 0.460 4.824 4.340 0.041 0.000 0.279 323 L C 1.246 178.274 176.870 0.263 0.000 1.108 323 L CA -0.437 54.481 54.840 0.129 0.000 0.852 323 L CB 1.004 43.086 42.059 0.037 0.000 1.169 323 L HN -0.015 nan 8.230 nan 0.000 0.452 324 G N 1.335 110.178 108.800 0.072 0.000 2.531 324 G HA2 0.433 4.417 3.960 0.041 0.000 0.281 324 G HA3 0.433 4.417 3.960 0.041 0.000 0.281 324 G C 0.697 175.533 174.900 -0.107 0.000 1.382 324 G CA -0.207 44.870 45.100 -0.038 0.000 1.045 324 G HN 0.898 nan 8.290 nan 0.000 0.533 325 G N -1.861 106.850 108.800 -0.147 0.000 2.412 325 G HA2 0.104 4.089 3.960 0.041 0.000 0.297 325 G HA3 0.104 4.089 3.960 0.041 0.000 0.297 325 G C 0.399 175.172 174.900 -0.212 0.000 0.965 325 G CA 1.079 46.086 45.100 -0.155 0.000 1.134 325 G HN 2.213 nan 8.290 nan 0.000 0.511 326 C N -2.266 116.851 119.300 -0.306 0.000 3.068 326 C HA 0.589 5.074 4.460 0.041 0.000 0.344 326 C C -0.534 174.155 174.990 -0.502 0.000 1.223 326 C CA -1.460 57.360 59.018 -0.330 0.000 1.153 326 C CB 1.127 28.706 27.740 -0.269 0.000 1.396 326 C HN 0.356 nan 8.230 nan 0.000 0.485 327 D N 0.798 120.925 120.400 -0.455 0.000 2.312 327 D HA 0.665 5.329 4.640 0.041 0.000 0.248 327 D C -0.503 175.441 176.300 -0.593 0.000 1.086 327 D CA 0.273 53.905 54.000 -0.615 0.000 0.948 327 D CB 0.693 41.195 40.800 -0.497 0.000 1.162 327 D HN 0.597 nan 8.370 nan 0.000 0.446 328 W N 0.495 121.294 121.300 -0.834 0.000 2.647 328 W HA 0.370 5.045 4.660 0.026 0.000 0.353 328 W C 0.007 175.770 176.519 -1.261 0.000 1.080 328 W CA -0.419 56.398 57.345 -0.881 0.000 1.208 328 W CB 0.601 29.675 29.460 -0.644 0.000 1.396 328 W HN 0.237 nan 8.180 nan 0.000 0.573 329 H N 2.858 121.641 119.070 -0.478 0.000 3.172 329 H HA 0.344 4.925 4.556 0.043 0.000 0.322 329 H C -0.621 174.487 175.328 -0.367 0.000 1.003 329 H CA -0.569 55.116 56.048 -0.606 0.000 1.466 329 H CB 1.820 30.709 29.762 -1.456 0.000 1.673 329 H HN 0.454 nan 8.280 nan 0.000 0.512 330 I N 0.524 121.021 120.570 -0.122 0.000 2.530 330 I HA 0.460 4.654 4.170 0.041 0.000 0.297 330 I C -0.421 175.733 176.117 0.063 0.000 1.011 330 I CA -0.891 60.377 61.300 -0.054 0.000 1.107 330 I CB 2.032 39.970 38.000 -0.103 0.000 1.285 330 I HN 0.139 nan 8.210 nan 0.000 0.436 331 N N 7.155 125.890 118.700 0.059 0.000 2.401 331 N HA 0.304 5.068 4.740 0.041 0.000 0.255 331 N C -0.927 174.617 175.510 0.057 0.000 1.110 331 N CA -0.179 52.917 53.050 0.075 0.000 0.949 331 N CB 0.563 39.090 38.487 0.065 0.000 1.110 331 N HN 0.557 nan 8.380 nan 0.000 0.490 332 M N 2.605 122.249 119.600 0.075 0.000 2.113 332 M HA 0.268 4.773 4.480 0.041 0.000 0.352 332 M C 0.002 176.380 176.300 0.130 0.000 1.170 332 M CA -0.455 54.900 55.300 0.092 0.000 1.053 332 M CB 0.733 33.336 32.600 0.004 0.000 1.601 332 M HN 0.528 nan 8.290 nan 0.000 0.459 333 T N 1.054 115.656 114.554 0.080 0.000 2.887 333 T HA 0.733 5.107 4.350 0.041 0.000 0.292 333 T C -0.573 174.038 174.700 -0.149 0.000 1.087 333 T CA -0.979 61.105 62.100 -0.026 0.000 1.009 333 T CB 2.448 71.251 68.868 -0.110 0.000 1.203 333 T HN 0.640 nan 8.240 nan 0.000 0.518 334 Q N -0.424 119.237 119.800 -0.232 0.000 2.433 334 Q HA 0.528 4.892 4.340 0.041 0.000 0.279 334 Q C -1.489 174.333 176.000 -0.297 0.000 1.105 334 Q CA -0.844 54.779 55.803 -0.299 0.000 0.815 334 Q CB 2.639 31.234 28.738 -0.239 0.000 1.403 334 Q HN 0.653 nan 8.270 nan 0.000 0.435 335 F N 0.829 120.792 119.950 0.021 0.000 2.351 335 F HA 0.444 4.990 4.527 0.032 0.000 0.362 335 F C 1.046 176.867 175.800 0.035 0.000 1.131 335 F CA 0.233 58.246 58.000 0.021 0.000 1.187 335 F CB 1.033 40.038 39.000 0.007 0.000 1.434 335 F HN 0.889 nan 8.300 nan 0.000 0.553 336 G N 1.400 110.286 108.800 0.143 0.000 2.260 336 G HA2 -0.172 3.812 3.960 0.041 0.000 0.179 336 G HA3 -0.172 3.812 3.960 0.041 0.000 0.179 336 G C -0.477 174.276 174.900 -0.246 0.000 1.002 336 G CA -0.701 44.384 45.100 -0.024 0.000 0.677 336 G HN 0.588 nan 8.290 nan 0.000 0.486 337 H N 0.565 119.616 119.070 -0.031 0.000 2.747 337 H HA 0.742 5.324 4.556 0.044 0.000 0.371 337 H C 0.488 175.790 175.328 -0.043 0.000 1.161 337 H CA 0.116 56.137 56.048 -0.045 0.000 1.167 337 H CB 1.814 31.528 29.762 -0.081 0.000 1.732 337 H HN 0.337 nan 8.280 nan 0.000 0.544 341 T N 1.257 115.864 114.554 0.089 0.000 2.921 341 T HA 0.316 4.691 4.350 0.041 0.000 0.297 341 T C -1.196 173.557 174.700 0.089 0.000 1.013 341 T CA -0.658 61.489 62.100 0.079 0.000 0.990 341 T CB 1.833 70.738 68.868 0.062 0.000 1.023 341 T HN 0.535 nan 8.240 nan 0.000 0.447 342 Q N 2.154 122.023 119.800 0.115 0.000 2.288 342 Q HA 0.278 4.643 4.340 0.041 0.000 0.258 342 Q C -1.502 174.613 176.000 0.190 0.000 0.957 342 Q CA -0.530 55.373 55.803 0.167 0.000 0.919 342 Q CB 0.480 29.343 28.738 0.208 0.000 1.185 342 Q HN 0.664 nan 8.270 nan 0.000 0.408 343 Y N 5.259 125.568 120.300 0.014 0.000 2.402 343 Y HA 0.253 4.827 4.550 0.040 0.000 0.332 343 Y C -1.251 174.639 175.900 -0.017 0.000 0.960 343 Y CA -1.691 56.394 58.100 -0.025 0.000 1.228 343 Y CB 0.740 39.153 38.460 -0.079 0.000 1.120 343 Y HN 0.554 nan 8.280 nan 0.000 0.491 344 D N 6.006 126.436 120.400 0.050 0.000 2.325 344 D HA 0.261 4.925 4.640 0.041 0.000 0.251 344 D C -0.652 175.416 176.300 -0.388 0.000 1.196 344 D CA 0.207 54.113 54.000 -0.156 0.000 0.866 344 D CB 1.857 42.685 40.800 0.047 0.000 1.101 344 D HN 0.265 nan 8.370 nan 0.000 0.476 345 V N 2.718 122.269 119.914 -0.605 0.000 2.378 345 V HA 0.119 4.263 4.120 0.041 0.000 0.288 345 V C -0.074 175.663 176.094 -0.594 0.000 1.016 345 V CA -0.879 61.077 62.300 -0.573 0.000 0.840 345 V CB 1.849 33.332 31.823 -0.565 0.000 0.994 345 V HN 0.368 nan 8.190 nan 0.000 0.431 346 D N 3.502 123.628 120.400 -0.456 0.000 2.396 346 D HA 0.183 4.847 4.640 0.041 0.000 0.225 346 D C 1.134 177.050 176.300 -0.640 0.000 1.121 346 D CA -0.241 53.473 54.000 -0.477 0.000 0.853 346 D CB 1.683 42.340 40.800 -0.239 0.000 1.043 346 D HN 0.653 nan 8.370 nan 0.000 0.500 347 T N 0.350 114.262 114.554 -1.070 0.000 3.434 347 T HA 0.056 4.430 4.350 0.041 0.000 0.249 347 T C 1.095 175.216 174.700 -0.965 0.000 1.050 347 T CA -0.011 61.049 62.100 -1.733 0.000 0.952 347 T CB -0.039 67.498 68.868 -2.219 0.000 1.046 347 T HN 0.232 nan 8.240 nan 0.000 0.590 348 T N 1.710 115.977 114.554 -0.479 0.000 3.018 348 T HA 0.267 4.641 4.350 0.041 0.000 0.246 348 T C -1.782 172.866 174.700 -0.087 0.000 1.026 348 T CA -0.199 61.766 62.100 -0.225 0.000 1.081 348 T CB -0.280 68.497 68.868 -0.153 0.000 0.970 348 T HN 0.398 nan 8.240 nan 0.000 0.475 349 P HA 0.220 nan 4.420 nan 0.000 0.273 349 P C 0.225 177.558 177.300 0.055 0.000 1.250 349 P CA -0.160 62.937 63.100 -0.005 0.000 0.793 349 P CB 0.457 32.164 31.700 0.012 0.000 1.011 350 D N -0.412 120.006 120.400 0.030 0.000 2.182 350 D HA -0.128 4.537 4.640 0.041 0.000 0.201 350 D C 1.655 177.994 176.300 0.065 0.000 0.986 350 D CA 1.752 55.777 54.000 0.042 0.000 0.847 350 D CB -0.653 40.158 40.800 0.019 0.000 0.942 350 D HN 0.508 nan 8.370 nan 0.000 0.467 351 T N -1.816 112.783 114.554 0.075 0.000 3.007 351 T HA -0.151 4.224 4.350 0.041 0.000 0.270 351 T C 0.858 175.635 174.700 0.128 0.000 1.107 351 T CA -0.040 62.112 62.100 0.086 0.000 1.118 351 T CB -0.486 68.433 68.868 0.085 0.000 0.889 351 T HN 0.029 nan 8.240 nan 0.000 0.506 352 F N 2.967 122.922 119.950 0.007 0.000 2.423 352 F HA 0.492 5.060 4.527 0.068 0.000 0.356 352 F C -0.461 175.358 175.800 0.030 0.000 1.170 352 F CA -1.398 56.610 58.000 0.014 0.000 1.163 352 F CB 0.558 39.527 39.000 -0.052 0.000 1.318 352 F HN -0.132 nan 8.300 nan 0.000 0.569 353 V N 8.910 128.622 119.914 -0.337 0.000 2.562 353 V HA 0.156 4.301 4.120 0.041 0.000 0.274 353 V C -1.525 174.389 176.094 -0.300 0.000 1.075 353 V CA -0.847 61.312 62.300 -0.236 0.000 1.204 353 V CB 0.344 32.131 31.823 -0.059 0.000 1.478 353 V HN 0.542 nan 8.190 nan 0.000 0.622 354 P HA -0.273 nan 4.420 nan 0.000 0.217 354 P C 1.400 178.579 177.300 -0.201 0.000 1.148 354 P CA 1.626 64.411 63.100 -0.525 0.000 0.834 354 P CB 0.144 31.306 31.700 -0.896 0.000 0.783 355 H N 0.429 119.434 119.070 -0.109 0.000 2.422 355 H HA -0.023 4.564 4.556 0.052 0.000 0.298 355 H C 1.353 176.752 175.328 0.118 0.000 1.098 355 H CA 0.894 56.976 56.048 0.057 0.000 1.315 355 H CB -0.097 29.678 29.762 0.022 0.000 1.382 355 H HN 0.131 nan 8.280 nan 0.000 0.523 356 L N 0.283 121.468 121.223 -0.063 0.000 2.791 356 L HA 0.204 4.568 4.340 0.041 0.000 0.239 356 L C 1.164 178.026 176.870 -0.014 0.000 1.203 356 L CA 0.295 55.068 54.840 -0.110 0.000 1.002 356 L CB 0.400 42.426 42.059 -0.056 0.000 1.295 356 L HN 0.395 nan 8.230 nan 0.000 0.504 357 G N 0.638 109.482 108.800 0.072 0.000 2.305 357 G HA2 -0.282 3.702 3.960 0.041 0.000 0.287 357 G HA3 -0.282 3.702 3.960 0.041 0.000 0.287 357 G C 0.081 174.982 174.900 0.000 0.000 1.036 357 G CA 0.697 45.845 45.100 0.080 0.000 0.887 357 G HN 0.395 nan 8.290 nan 0.000 0.505 358 S N -0.612 115.058 115.700 -0.049 0.000 2.603 358 S HA 0.745 5.239 4.470 0.041 0.000 0.274 358 S C -0.354 174.216 174.600 -0.050 0.000 1.168 358 S CA -0.277 57.907 58.200 -0.026 0.000 0.963 358 S CB 0.902 64.097 63.200 -0.008 0.000 1.078 358 S HN 1.309 nan 8.310 nan 0.000 0.477 359 I N 2.036 122.621 120.570 0.024 0.000 2.769 359 I HA 0.571 4.765 4.170 0.041 0.000 0.298 359 I C -0.242 175.968 176.117 0.155 0.000 1.128 359 I CA -1.142 60.219 61.300 0.102 0.000 1.031 359 I CB 1.988 40.128 38.000 0.233 0.000 1.235 359 I HN 0.560 nan 8.210 nan 0.000 0.423 360 Q N 3.927 123.842 119.800 0.192 0.000 2.330 360 Q HA 0.226 4.591 4.340 0.041 0.000 0.279 360 Q C -0.389 175.703 176.000 0.154 0.000 1.024 360 Q CA -0.041 55.851 55.803 0.147 0.000 0.900 360 Q CB 1.198 30.020 28.738 0.140 0.000 1.221 360 Q HN 0.817 nan 8.270 nan 0.000 0.396 361 A N 4.038 126.876 122.820 0.031 0.000 2.798 361 A HA 0.095 4.439 4.320 0.041 0.000 0.316 361 A C 0.419 177.999 177.584 -0.007 0.000 1.506 361 A CA -0.457 51.520 52.037 -0.101 0.000 1.162 361 A CB -0.913 18.009 19.000 -0.130 0.000 1.138 361 A HN 0.910 nan 8.150 nan 0.000 0.532 362 N N 2.479 121.253 118.700 0.124 0.000 3.059 362 N HA 0.172 4.936 4.740 0.041 0.000 0.321 362 N C 1.146 176.697 175.510 0.068 0.000 1.224 362 N CA 0.638 53.767 53.050 0.131 0.000 1.197 362 N CB -0.244 38.368 38.487 0.210 0.000 1.453 362 N HN 0.968 nan 8.380 nan 0.000 0.544 363 G N 1.372 110.179 108.800 0.010 0.000 2.176 363 G HA2 -0.218 3.767 3.960 0.041 0.000 0.253 363 G HA3 -0.218 3.767 3.960 0.041 0.000 0.253 363 G C 0.120 174.991 174.900 -0.049 0.000 0.979 363 G CA -0.446 44.651 45.100 -0.004 0.000 0.641 363 G HN 0.439 nan 8.290 nan 0.000 0.530 364 I N 2.436 122.924 120.570 -0.137 0.000 2.517 364 I HA 0.344 4.539 4.170 0.041 0.000 0.285 364 I C 1.657 177.686 176.117 -0.147 0.000 1.106 364 I CA 0.156 61.310 61.300 -0.243 0.000 1.402 364 I CB 0.136 37.808 38.000 -0.547 0.000 1.399 364 I HN 0.193 nan 8.210 nan 0.000 0.535 365 G N 5.240 114.009 108.800 -0.051 0.000 2.614 365 G HA2 0.143 4.127 3.960 0.041 0.000 0.239 365 G HA3 0.143 4.127 3.960 0.041 0.000 0.239 365 G C 0.156 175.118 174.900 0.102 0.000 1.240 365 G CA -0.432 44.689 45.100 0.036 0.000 0.842 365 G HN 0.674 nan 8.290 nan 0.000 0.584 366 S N -0.359 115.383 115.700 0.070 0.000 2.558 366 S HA 0.506 5.000 4.470 0.041 0.000 0.288 366 S C 0.775 175.428 174.600 0.089 0.000 1.318 366 S CA 0.609 58.853 58.200 0.074 0.000 1.056 366 S CB 0.729 63.947 63.200 0.031 0.000 0.853 366 S HN 1.759 nan 8.310 nan 0.000 0.505 367 G N 2.187 111.043 108.800 0.094 0.000 2.359 367 G HA2 0.071 4.055 3.960 0.041 0.000 0.314 367 G HA3 0.071 4.055 3.960 0.041 0.000 0.314 367 G C -1.471 173.374 174.900 -0.093 0.000 1.364 367 G CA -0.992 44.046 45.100 -0.102 0.000 0.978 367 G HN 0.624 nan 8.290 nan 0.000 0.615 368 N N -0.520 118.001 118.700 -0.299 0.000 2.487 368 N HA 0.746 5.510 4.740 0.041 0.000 0.292 368 N C -1.251 174.032 175.510 -0.377 0.000 1.108 368 N CA -0.045 52.925 53.050 -0.133 0.000 0.956 368 N CB 1.152 39.619 38.487 -0.034 0.000 1.176 368 N HN 0.447 nan 8.380 nan 0.000 0.484 369 Y N -0.393 119.893 120.300 -0.024 0.000 2.615 369 Y HA 0.456 5.022 4.550 0.025 0.000 0.341 369 Y C -0.369 175.505 175.900 -0.042 0.000 1.089 369 Y CA -0.875 57.189 58.100 -0.060 0.000 1.049 369 Y CB 1.504 39.918 38.460 -0.077 0.000 1.296 369 Y HN 0.083 nan 8.280 nan 0.000 0.470 370 V N 0.732 120.691 119.914 0.074 0.000 2.604 370 V HA 0.954 5.099 4.120 0.041 0.000 0.305 370 V C -0.167 175.941 176.094 0.024 0.000 1.043 370 V CA -0.723 61.579 62.300 0.003 0.000 0.888 370 V CB 1.583 33.295 31.823 -0.185 0.000 0.995 370 V HN 0.936 nan 8.190 nan 0.000 0.429 371 G N 2.131 110.943 108.800 0.021 0.000 2.682 371 G HA2 0.723 4.707 3.960 0.041 0.000 0.300 371 G HA3 0.723 4.707 3.960 0.041 0.000 0.300 371 G C -1.454 173.420 174.900 -0.043 0.000 1.391 371 G CA -0.598 44.507 45.100 0.010 0.000 0.990 371 G HN 0.729 nan 8.290 nan 0.000 0.501 372 V N 1.345 121.228 119.914 -0.052 0.000 2.735 372 V HA 0.544 4.689 4.120 0.041 0.000 0.310 372 V C -0.287 175.738 176.094 -0.116 0.000 1.061 372 V CA -1.175 61.072 62.300 -0.089 0.000 0.913 372 V CB 1.811 33.603 31.823 -0.052 0.000 1.005 372 V HN 0.733 nan 8.190 nan 0.000 0.428 373 L N 3.754 124.859 121.223 -0.196 0.000 2.418 373 L HA 0.316 4.680 4.340 0.041 0.000 0.274 373 L C 1.295 178.113 176.870 -0.086 0.000 1.135 373 L CA 1.166 55.864 54.840 -0.236 0.000 0.870 373 L CB 1.163 42.996 42.059 -0.376 0.000 1.154 373 L HN 0.967 nan 8.230 nan 0.000 0.462 374 S N 4.770 120.478 115.700 0.013 0.000 2.502 374 S HA 0.248 4.742 4.470 0.041 0.000 0.228 374 S C 0.025 174.816 174.600 0.318 0.000 1.061 374 S CA -0.141 58.161 58.200 0.170 0.000 0.935 374 S CB 0.034 63.403 63.200 0.281 0.000 0.809 374 S HN 0.735 nan 8.310 nan 0.000 0.510 375 W N 1.032 122.353 121.300 0.034 0.000 2.989 375 W HA 0.705 5.392 4.660 0.046 0.000 0.344 375 W C -1.759 174.867 176.519 0.178 0.000 1.233 375 W CA -1.764 55.633 57.345 0.086 0.000 1.187 375 W CB 0.290 29.793 29.460 0.072 0.000 1.443 375 W HN 0.185 nan 8.180 nan 0.000 0.573 376 I N 0.482 121.232 120.570 0.300 0.000 3.294 376 I HA 0.928 5.123 4.170 0.041 0.000 0.311 376 I C -0.324 175.962 176.117 0.282 0.000 1.111 376 I CA -0.984 60.366 61.300 0.083 0.000 0.976 376 I CB 2.106 40.085 38.000 -0.034 0.000 1.260 376 I HN 0.589 nan 8.210 nan 0.000 0.474 377 S N 0.431 116.160 115.700 0.049 0.000 2.643 377 S HA 0.670 5.165 4.470 0.041 0.000 0.270 377 S C -3.183 171.369 174.600 -0.081 0.000 1.166 377 S CA -1.275 57.016 58.200 0.151 0.000 0.815 377 S CB 1.208 64.588 63.200 0.300 0.000 1.139 377 S HN 0.548 nan 8.310 nan 0.000 0.472 378 P HA 0.291 nan 4.420 nan 0.000 0.267 378 P C -2.615 174.595 177.300 -0.151 0.000 1.200 378 P CA -0.636 62.406 63.100 -0.096 0.000 0.772 378 P CB -0.586 31.104 31.700 -0.017 0.000 0.855 379 P HA -0.034 nan 4.420 nan 0.000 0.265 379 P C 0.628 177.803 177.300 -0.208 0.000 1.193 379 P CA 0.487 63.450 63.100 -0.228 0.000 0.765 379 P CB 0.163 31.745 31.700 -0.197 0.000 0.823 380 S N 1.529 117.068 115.700 -0.269 0.000 2.603 380 S HA -0.026 4.468 4.470 0.041 0.000 0.220 380 S C 0.906 175.166 174.600 -0.566 0.000 0.967 380 S CA 0.749 58.734 58.200 -0.359 0.000 0.920 380 S CB -0.686 62.286 63.200 -0.381 0.000 0.773 380 S HN 0.468 nan 8.310 nan 0.000 0.529 381 H N 0.378 119.375 119.070 -0.122 0.000 3.436 381 H HA 0.302 4.882 4.556 0.039 0.000 0.244 381 H C -1.436 173.845 175.328 -0.079 0.000 1.009 381 H CA -0.118 55.873 56.048 -0.096 0.000 1.129 381 H CB -0.753 28.947 29.762 -0.104 0.000 1.473 381 H HN 0.320 nan 8.280 nan 0.000 0.510 382 P HA -0.045 nan 4.420 nan 0.000 0.236 382 P C -0.259 177.044 177.300 0.005 0.000 1.172 382 P CA 0.846 63.949 63.100 0.004 0.000 0.759 382 P CB 0.175 31.858 31.700 -0.027 0.000 0.843 383 S N -1.063 114.636 115.700 -0.002 0.000 3.024 383 S HA -0.010 4.484 4.470 0.041 0.000 0.819 383 S C 1.083 175.673 174.600 -0.016 0.000 0.863 383 S CA 0.682 58.877 58.200 -0.008 0.000 1.423 383 S CB -1.589 61.621 63.200 0.016 0.000 1.032 383 S HN 0.725 nan 8.310 nan 0.000 0.510 384 G N 2.942 111.728 108.800 -0.024 0.000 2.196 384 G HA2 -0.318 3.667 3.960 0.041 0.000 0.268 384 G HA3 -0.318 3.667 3.960 0.041 0.000 0.268 384 G C 0.418 175.310 174.900 -0.014 0.000 0.975 384 G CA 1.011 46.103 45.100 -0.015 0.000 0.648 384 G HN 2.391 nan 8.290 nan 0.000 0.538 385 S N -0.619 115.066 115.700 -0.025 0.000 2.579 385 S HA 0.614 5.108 4.470 0.041 0.000 0.275 385 S C 0.085 174.667 174.600 -0.030 0.000 1.345 385 S CA -0.049 58.135 58.200 -0.027 0.000 1.031 385 S CB 1.738 64.913 63.200 -0.041 0.000 0.892 385 S HN 0.607 nan 8.310 nan 0.000 0.529 386 Q N 0.191 119.979 119.800 -0.021 0.000 2.306 386 Q HA 0.532 4.897 4.340 0.041 0.000 0.269 386 Q C -0.796 175.170 176.000 -0.057 0.000 1.053 386 Q CA -1.140 54.654 55.803 -0.015 0.000 0.879 386 Q CB 1.597 30.350 28.738 0.025 0.000 1.344 386 Q HN 0.610 nan 8.270 nan 0.000 0.464 387 V N 1.954 121.807 119.914 -0.101 0.000 2.584 387 V HA -0.068 4.076 4.120 0.041 0.000 0.303 387 V C -0.235 175.794 176.094 -0.108 0.000 1.035 387 V CA 0.918 63.087 62.300 -0.219 0.000 1.172 387 V CB 0.236 31.747 31.823 -0.520 0.000 0.896 387 V HN 0.672 nan 8.190 nan 0.000 0.486 388 D N 4.613 124.950 120.400 -0.104 0.000 2.405 388 D HA 0.245 4.910 4.640 0.041 0.000 0.264 388 D C 0.477 176.739 176.300 -0.064 0.000 1.240 388 D CA -0.404 53.592 54.000 -0.006 0.000 0.893 388 D CB 0.836 41.664 40.800 0.047 0.000 1.198 388 D HN 0.427 nan 8.370 nan 0.000 0.514 389 L N 1.627 122.719 121.223 -0.218 0.000 2.675 389 L HA 0.116 4.481 4.340 0.041 0.000 0.239 389 L C 0.899 177.547 176.870 -0.371 0.000 1.151 389 L CA 0.185 54.824 54.840 -0.334 0.000 0.905 389 L CB -0.167 41.628 42.059 -0.439 0.000 1.057 389 L HN 0.384 nan 8.230 nan 0.000 0.435 390 W N 0.245 121.554 121.300 0.015 0.000 3.077 390 W HA 0.089 4.774 4.660 0.041 0.000 0.266 390 W C 1.155 177.819 176.519 0.243 0.000 1.300 390 W CA -0.498 56.942 57.345 0.158 0.000 1.586 390 W CB 0.278 29.752 29.460 0.022 0.000 1.103 390 W HN -0.068 nan 8.180 nan 0.000 0.652 391 K N 0.403 120.972 120.400 0.282 0.000 2.127 391 K HA 0.470 4.814 4.320 0.041 0.000 0.240 391 K C -0.800 175.927 176.600 0.212 0.000 1.024 391 K CA -0.841 55.571 56.287 0.209 0.000 0.918 391 K CB 1.272 33.831 32.500 0.097 0.000 1.108 391 K HN -0.323 nan 8.250 nan 0.000 0.485 392 I N 1.788 122.475 120.570 0.196 0.000 2.569 392 I HA 0.303 4.498 4.170 0.041 0.000 0.296 392 I C -2.465 173.713 176.117 0.101 0.000 1.028 392 I CA -2.584 58.857 61.300 0.236 0.000 1.082 392 I CB 1.745 39.960 38.000 0.359 0.000 1.264 392 I HN 0.474 nan 8.210 nan 0.000 0.429 393 P HA 0.075 nan 4.420 nan 0.000 0.272 393 P C -0.861 176.341 177.300 -0.164 0.000 1.230 393 P CA -0.283 62.678 63.100 -0.232 0.000 0.788 393 P CB 0.413 31.887 31.700 -0.377 0.000 0.949 394 N N 1.204 119.855 118.700 -0.080 0.000 2.466 394 N HA -0.015 4.749 4.740 0.041 0.000 0.263 394 N C 0.461 176.115 175.510 0.240 0.000 1.178 394 N CA 0.145 53.247 53.050 0.087 0.000 0.983 394 N CB -0.768 37.751 38.487 0.054 0.000 1.331 394 N HN 0.261 nan 8.380 nan 0.000 0.500 395 Y N 1.257 121.693 120.300 0.227 0.000 2.421 395 Y HA 0.100 4.668 4.550 0.030 0.000 0.292 395 Y C 1.867 177.784 175.900 0.029 0.000 1.136 395 Y CA 0.976 59.160 58.100 0.141 0.000 1.255 395 Y CB 0.152 38.663 38.460 0.084 0.000 0.991 395 Y HN 0.505 nan 8.280 nan 0.000 0.552 396 G N -1.388 107.519 108.800 0.178 0.000 3.252 396 G HA2 0.451 4.435 3.960 0.041 0.000 0.181 396 G HA3 0.451 4.435 3.960 0.041 0.000 0.181 396 G C -0.208 174.740 174.900 0.080 0.000 1.187 396 G CA -0.159 45.001 45.100 0.100 0.000 0.886 396 G HN 0.330 nan 8.290 nan 0.000 0.615 401 E N -0.125 120.047 120.200 -0.046 0.000 2.094 401 E HA 0.337 4.711 4.350 0.041 0.000 0.254 401 E C 0.117 176.650 176.600 -0.112 0.000 1.086 401 E CA 0.643 57.013 56.400 -0.051 0.000 1.741 401 E CB -0.048 29.639 29.700 -0.022 0.000 3.572 401 E HN 0.307 nan 8.360 nan 0.000 0.995 402 A N 2.566 125.285 122.820 -0.168 0.000 3.016 402 A HA 0.325 4.669 4.320 0.041 0.000 0.303 402 A C 1.035 178.258 177.584 -0.601 0.000 1.507 402 A CA 0.510 52.399 52.037 -0.247 0.000 1.196 402 A CB -0.834 18.076 19.000 -0.150 0.000 1.169 402 A HN 0.198 nan 8.150 nan 0.000 0.544 403 T N -1.812 112.399 114.554 -0.572 0.000 3.160 403 T HA 0.003 4.378 4.350 0.041 0.000 0.257 403 T C 0.569 174.950 174.700 -0.531 0.000 1.147 403 T CA 0.909 62.461 62.100 -0.913 0.000 1.064 403 T CB -1.043 67.524 68.868 -0.500 0.000 0.949 403 T HN 0.850 nan 8.240 nan 0.000 0.526 404 H N -0.242 118.734 119.070 -0.157 0.000 2.826 404 H HA -0.096 4.482 4.556 0.038 0.000 0.306 404 H C -0.193 175.104 175.328 -0.051 0.000 1.235 404 H CA -0.139 55.880 56.048 -0.050 0.000 1.150 404 H CB -2.414 27.359 29.762 0.018 0.000 1.409 404 H HN 0.428 nan 8.280 nan 0.000 0.420 405 L N 0.250 121.483 121.223 0.016 0.000 2.479 405 L HA 0.300 4.665 4.340 0.041 0.000 0.270 405 L C 1.243 178.138 176.870 0.043 0.000 1.236 405 L CA 0.300 55.138 54.840 -0.003 0.000 0.823 405 L CB 0.311 42.374 42.059 0.007 0.000 1.098 405 L HN 0.416 nan 8.230 nan 0.000 0.500 406 A N 2.076 124.923 122.820 0.045 0.000 2.354 406 A HA 0.524 4.868 4.320 0.041 0.000 0.269 406 A C -2.234 175.385 177.584 0.057 0.000 1.109 406 A CA -1.415 50.659 52.037 0.062 0.000 0.800 406 A CB -0.154 18.892 19.000 0.077 0.000 1.045 406 A HN 0.427 nan 8.150 nan 0.000 0.489 407 P HA 0.032 nan 4.420 nan 0.000 0.269 407 P C -0.051 177.259 177.300 0.016 0.000 1.205 407 P CA 0.258 63.391 63.100 0.055 0.000 0.780 407 P CB 0.363 32.108 31.700 0.076 0.000 0.858 408 S N -0.079 115.604 115.700 -0.028 0.000 2.603 408 S HA 0.283 4.778 4.470 0.041 0.000 0.268 408 S C -0.120 174.325 174.600 -0.258 0.000 1.317 408 S CA -0.583 57.497 58.200 -0.200 0.000 1.012 408 S CB 0.469 63.445 63.200 -0.372 0.000 0.926 408 S HN 0.145 nan 8.310 nan 0.000 0.539 409 V N 2.896 122.579 119.914 -0.385 0.000 2.370 409 V HA 0.386 4.531 4.120 0.041 0.000 0.283 409 V C -1.246 174.512 176.094 -0.560 0.000 1.023 409 V CA -0.500 61.578 62.300 -0.369 0.000 0.857 409 V CB 0.418 32.038 31.823 -0.339 0.000 0.985 409 V HN 0.749 nan 8.190 nan 0.000 0.443 410 Y N 4.839 124.945 120.300 -0.322 0.000 2.409 410 Y HA 0.523 5.098 4.550 0.042 0.000 0.339 410 Y C -2.113 173.540 175.900 -0.413 0.000 1.033 410 Y CA -2.741 55.183 58.100 -0.293 0.000 1.094 410 Y CB 1.670 40.022 38.460 -0.181 0.000 1.210 410 Y HN 0.476 nan 8.280 nan 0.000 0.456 411 P HA 0.037 nan 4.420 nan 0.000 0.268 411 P C -1.795 175.396 177.300 -0.182 0.000 1.204 411 P CA -0.973 62.003 63.100 -0.206 0.000 0.768 411 P CB 0.504 32.139 31.700 -0.109 0.000 0.842 412 P HA -0.086 nan 4.420 nan 0.000 0.228 412 P C 0.713 177.795 177.300 -0.364 0.000 1.151 412 P CA 1.319 64.275 63.100 -0.240 0.000 0.770 412 P CB -0.078 31.467 31.700 -0.259 0.000 0.786 413 G N 0.408 109.040 108.800 -0.279 0.000 2.545 413 G HA2 -0.223 3.761 3.960 0.041 0.000 0.216 413 G HA3 -0.223 3.761 3.960 0.041 0.000 0.216 413 G C -0.120 174.666 174.900 -0.191 0.000 1.314 413 G CA -0.430 44.471 45.100 -0.333 0.000 0.906 413 G HN 0.147 nan 8.290 nan 0.000 0.563 414 F N 0.118 120.079 119.950 0.018 0.000 3.067 414 F HA -0.120 4.432 4.527 0.041 0.000 0.279 414 F C 2.186 178.001 175.800 0.025 0.000 0.945 414 F CA 1.612 59.621 58.000 0.014 0.000 0.948 414 F CB -1.601 37.421 39.000 0.037 0.000 0.898 414 F HN 2.516 nan 8.300 nan 0.000 0.746 415 G N -0.464 108.432 108.800 0.161 0.000 2.220 415 G HA2 -0.339 3.645 3.960 0.041 0.000 0.269 415 G HA3 -0.339 3.645 3.960 0.041 0.000 0.269 415 G C 0.087 175.039 174.900 0.087 0.000 0.977 415 G CA 0.498 45.657 45.100 0.098 0.000 0.634 415 G HN 0.568 nan 8.290 nan 0.000 0.539 416 E N -0.093 120.174 120.200 0.111 0.000 2.354 416 E HA 0.488 4.862 4.350 0.041 0.000 0.269 416 E C -0.107 176.527 176.600 0.056 0.000 1.036 416 E CA -0.208 56.257 56.400 0.108 0.000 0.876 416 E CB 1.732 31.532 29.700 0.166 0.000 1.009 416 E HN 0.157 nan 8.360 nan 0.000 0.416 417 V N 3.847 123.800 119.914 0.066 0.000 2.823 417 V HA 0.266 4.411 4.120 0.041 0.000 0.312 417 V C -0.093 176.039 176.094 0.064 0.000 1.072 417 V CA -0.892 61.436 62.300 0.047 0.000 0.937 417 V CB 1.779 33.633 31.823 0.051 0.000 1.013 417 V HN 0.561 nan 8.190 nan 0.000 0.430 418 L N 3.178 124.419 121.223 0.029 0.000 2.410 418 L HA 0.314 4.678 4.340 0.041 0.000 0.273 418 L C -0.258 176.585 176.870 -0.046 0.000 1.152 418 L CA -0.144 54.659 54.840 -0.061 0.000 0.855 418 L CB 0.952 42.915 42.059 -0.160 0.000 1.129 418 L HN 0.362 nan 8.230 nan 0.000 0.463 419 V N 4.148 123.961 119.914 -0.169 0.000 2.465 419 V HA 0.354 4.498 4.120 0.041 0.000 0.279 419 V C -0.166 175.583 176.094 -0.576 0.000 1.045 419 V CA -0.207 61.989 62.300 -0.174 0.000 0.938 419 V CB 1.226 33.002 31.823 -0.079 0.000 0.986 419 V HN 0.353 nan 8.190 nan 0.000 0.467 420 F N 3.527 123.372 119.950 -0.175 0.000 2.546 420 F HA 0.628 5.179 4.527 0.040 0.000 0.320 420 F C -0.296 175.260 175.800 -0.407 0.000 1.076 420 F CA -0.770 57.136 58.000 -0.157 0.000 0.928 420 F CB 1.718 40.824 39.000 0.175 0.000 1.189 420 F HN 0.286 nan 8.300 nan 0.000 0.465 421 F N 3.032 123.127 119.950 0.241 0.000 2.361 421 F HA 0.463 5.014 4.527 0.040 0.000 0.364 421 F C -0.016 175.845 175.800 0.102 0.000 1.120 421 F CA -0.659 57.416 58.000 0.125 0.000 1.102 421 F CB 0.998 40.020 39.000 0.036 0.000 1.183 421 F HN 0.211 nan 8.300 nan 0.000 0.476 422 M N 2.491 122.207 119.600 0.193 0.000 2.249 422 M HA 0.403 4.907 4.480 0.041 0.000 0.351 422 M C -0.311 176.041 176.300 0.087 0.000 1.180 422 M CA 0.270 55.631 55.300 0.103 0.000 1.127 422 M CB 1.376 34.023 32.600 0.079 0.000 1.546 422 M HN 0.395 nan 8.290 nan 0.000 0.461 423 S N 2.290 118.014 115.700 0.040 0.000 2.541 423 S HA 0.538 5.032 4.470 0.041 0.000 0.280 423 S C -1.094 173.516 174.600 0.017 0.000 1.112 423 S CA -1.164 57.055 58.200 0.031 0.000 0.925 423 S CB 1.633 64.846 63.200 0.021 0.000 1.067 423 S HN 0.375 nan 8.310 nan 0.000 0.479 424 K N 2.003 122.417 120.400 0.023 0.000 2.349 424 K HA 0.297 4.641 4.320 0.041 0.000 0.288 424 K C -0.446 176.174 176.600 0.033 0.000 1.058 424 K CA -0.205 56.096 56.287 0.024 0.000 0.953 424 K CB 0.731 33.239 32.500 0.013 0.000 0.997 424 K HN 0.564 nan 8.250 nan 0.000 0.477 425 M N 5.110 124.750 119.600 0.067 0.000 2.180 425 M HA 0.317 4.821 4.480 0.041 0.000 0.350 425 M C -2.476 173.912 176.300 0.147 0.000 1.125 425 M CA -1.863 53.501 55.300 0.106 0.000 1.031 425 M CB 1.285 33.967 32.600 0.136 0.000 1.623 425 M HN 0.175 nan 8.290 nan 0.000 0.451 426 P HA 0.552 nan 4.420 nan 0.000 0.268 426 P C -0.571 176.900 177.300 0.284 0.000 1.205 426 P CA 0.095 63.275 63.100 0.133 0.000 0.771 426 P CB 0.692 32.463 31.700 0.118 0.000 0.858 427 G N 2.888 111.784 108.800 0.160 0.000 2.336 427 G HA2 0.165 4.149 3.960 0.041 0.000 0.300 427 G HA3 0.165 4.149 3.960 0.041 0.000 0.300 427 G C -2.983 171.908 174.900 -0.015 0.000 1.375 427 G CA -0.815 44.482 45.100 0.328 0.000 0.885 427 G HN 0.327 nan 8.290 nan 0.000 0.599 428 P HA 0.389 nan 4.420 nan 0.000 0.237 428 P C 0.523 177.703 177.300 -0.199 0.000 1.723 428 P CA 0.991 64.066 63.100 -0.041 0.000 0.882 428 P CB 0.176 31.928 31.700 0.087 0.000 1.810 429 G N -0.656 107.763 108.800 -0.635 0.000 2.488 429 G HA2 0.451 4.436 3.960 0.041 0.000 0.301 429 G HA3 0.451 4.436 3.960 0.041 0.000 0.301 429 G C -1.224 173.199 174.900 -0.795 0.000 1.339 429 G CA -0.260 44.358 45.100 -0.803 0.000 0.803 429 G HN -0.013 nan 8.290 nan 0.000 0.482 430 A N -0.001 122.567 122.820 -0.419 0.000 3.181 430 A HA 0.591 4.936 4.320 0.041 0.000 0.293 430 A C -0.026 177.537 177.584 -0.034 0.000 1.346 430 A CA -0.599 51.323 52.037 -0.191 0.000 1.018 430 A CB -1.084 17.875 19.000 -0.068 0.000 1.093 430 A HN 0.508 nan 8.150 nan 0.000 0.629 431 Y N 0.455 120.757 120.300 0.003 0.000 2.717 431 Y HA 0.023 4.598 4.550 0.042 0.000 0.330 431 Y C 0.208 176.083 175.900 -0.041 0.000 1.217 431 Y CA 0.072 58.160 58.100 -0.020 0.000 1.506 431 Y CB 0.192 38.644 38.460 -0.013 0.000 1.268 431 Y HN 0.500 nan 8.280 nan 0.000 0.561 432 N N 3.496 122.247 118.700 0.085 0.000 2.483 432 N HA 0.304 5.069 4.740 0.041 0.000 0.267 432 N C -1.641 173.786 175.510 -0.139 0.000 0.998 432 N CA -0.673 52.372 53.050 -0.010 0.000 0.918 432 N CB 1.436 39.924 38.487 0.001 0.000 1.215 432 N HN 0.386 nan 8.380 nan 0.000 0.500 433 L N 4.483 125.627 121.223 -0.132 0.000 2.290 433 L HA 0.597 4.961 4.340 0.041 0.000 0.284 433 L C -2.442 174.286 176.870 -0.237 0.000 1.078 433 L CA -1.663 53.034 54.840 -0.239 0.000 0.815 433 L CB 0.615 42.569 42.059 -0.175 0.000 1.162 433 L HN 0.451 nan 8.230 nan 0.000 0.435 434 P HA 0.437 nan 4.420 nan 0.000 0.290 434 P C -1.712 175.576 177.300 -0.021 0.000 1.283 434 P CA -0.660 62.327 63.100 -0.188 0.000 0.869 434 P CB 1.705 33.048 31.700 -0.595 0.000 1.100 435 C N 1.120 120.637 119.300 0.361 0.000 3.082 435 C HA 0.448 4.932 4.460 0.041 0.000 0.324 435 C C 1.668 176.994 174.990 0.560 0.000 1.210 435 C CA -0.771 58.497 59.018 0.418 0.000 1.366 435 C CB 0.090 27.952 27.740 0.203 0.000 1.756 435 C HN 0.526 nan 8.230 nan 0.000 0.485 436 L N 0.799 122.328 121.223 0.511 0.000 2.093 436 L HA 0.147 4.512 4.340 0.041 0.000 0.208 436 L C 0.403 177.517 176.870 0.407 0.000 1.085 436 L CA 1.332 56.347 54.840 0.292 0.000 0.755 436 L CB -0.303 41.901 42.059 0.243 0.000 0.904 436 L HN 0.637 nan 8.230 nan 0.000 0.435 437 L N -1.639 119.766 121.223 0.302 0.000 2.434 437 L HA 0.438 4.802 4.340 0.041 0.000 0.260 437 L C -2.592 174.173 176.870 -0.177 0.000 0.983 437 L CA -2.057 52.800 54.840 0.028 0.000 0.820 437 L CB 2.227 44.335 42.059 0.082 0.000 1.361 437 L HN -0.344 nan 8.230 nan 0.000 0.410 438 P HA 0.070 nan 4.420 nan 0.000 0.272 438 P C -0.106 177.118 177.300 -0.126 0.000 1.223 438 P CA -0.279 62.562 63.100 -0.431 0.000 0.784 438 P CB 0.818 32.093 31.700 -0.709 0.000 0.923 439 Q N 2.305 122.080 119.800 -0.041 0.000 2.096 439 Q HA -0.227 4.137 4.340 0.041 0.000 0.204 439 Q C 1.510 177.549 176.000 0.064 0.000 0.982 439 Q CA 1.906 57.723 55.803 0.023 0.000 0.850 439 Q CB -0.529 28.223 28.738 0.023 0.000 0.901 439 Q HN 0.435 nan 8.270 nan 0.000 0.422 440 E N -1.212 119.035 120.200 0.078 0.000 2.478 440 E HA -0.164 4.211 4.350 0.041 0.000 0.198 440 E C 1.186 177.895 176.600 0.182 0.000 1.046 440 E CA 0.579 57.047 56.400 0.113 0.000 0.870 440 E CB -0.395 29.360 29.700 0.093 0.000 0.818 440 E HN 0.448 nan 8.360 nan 0.000 0.527 441 Y N 1.120 121.391 120.300 -0.048 0.000 2.286 441 Y HA 0.103 4.677 4.550 0.040 0.000 0.293 441 Y C 2.296 178.205 175.900 0.016 0.000 1.124 441 Y CA 0.127 58.195 58.100 -0.055 0.000 1.178 441 Y CB -0.148 38.248 38.460 -0.105 0.000 1.010 441 Y HN -0.058 nan 8.280 nan 0.000 0.536 442 I N -0.658 120.024 120.570 0.187 0.000 2.286 442 I HA -0.291 3.904 4.170 0.041 0.000 0.248 442 I C 2.375 178.546 176.117 0.090 0.000 1.115 442 I CA 1.756 63.132 61.300 0.126 0.000 1.392 442 I CB -0.570 37.490 38.000 0.099 0.000 1.065 442 I HN 0.193 nan 8.210 nan 0.000 0.418 443 S N -0.611 115.138 115.700 0.081 0.000 2.453 443 S HA -0.205 4.289 4.470 0.041 0.000 0.231 443 S C 2.050 176.671 174.600 0.035 0.000 1.005 443 S CA 0.680 58.907 58.200 0.045 0.000 0.949 443 S CB -0.575 62.647 63.200 0.037 0.000 0.774 443 S HN 0.514 nan 8.310 nan 0.000 0.510 444 H N 1.418 120.460 119.070 -0.047 0.000 2.448 444 H HA 0.235 4.815 4.556 0.040 0.000 0.292 444 H C 1.762 177.018 175.328 -0.119 0.000 1.035 444 H CA 1.206 57.190 56.048 -0.105 0.000 1.349 444 H CB -0.088 29.569 29.762 -0.174 0.000 1.425 444 H HN 0.416 nan 8.280 nan 0.000 0.539 445 L N 0.001 121.267 121.223 0.071 0.000 2.095 445 L HA 0.020 4.385 4.340 0.041 0.000 0.204 445 L C 3.036 179.906 176.870 -0.000 0.000 1.080 445 L CA 0.834 55.697 54.840 0.038 0.000 0.759 445 L CB -0.470 41.649 42.059 0.100 0.000 0.914 445 L HN 0.188 nan 8.230 nan 0.000 0.439 446 A N -0.739 122.085 122.820 0.007 0.000 1.972 446 A HA -0.204 4.140 4.320 0.041 0.000 0.219 446 A C 2.512 180.072 177.584 -0.039 0.000 1.169 446 A CA 2.060 54.095 52.037 -0.003 0.000 0.635 446 A CB -0.480 18.522 19.000 0.003 0.000 0.810 446 A HN 0.394 nan 8.150 nan 0.000 0.446 447 S N -0.174 115.477 115.700 -0.081 0.000 2.317 447 S HA -0.050 4.444 4.470 0.041 0.000 0.212 447 S C 0.757 175.269 174.600 -0.147 0.000 1.030 447 S CA 0.540 58.669 58.200 -0.118 0.000 0.970 447 S CB -0.342 62.760 63.200 -0.163 0.000 0.928 447 S HN 0.465 nan 8.310 nan 0.000 0.451 448 E N 2.627 122.680 120.200 -0.246 0.000 2.053 448 E HA 0.069 4.443 4.350 0.041 0.000 0.297 448 E C -0.423 176.108 176.600 -0.115 0.000 1.173 448 E CA 0.090 56.347 56.400 -0.239 0.000 1.219 448 E CB -0.357 29.082 29.700 -0.434 0.000 1.103 448 E HN 0.627 nan 8.360 nan 0.000 0.476 449 Q N 0.726 120.490 119.800 -0.061 0.000 2.516 449 Q HA 0.141 4.505 4.340 0.041 0.000 0.245 449 Q C 0.236 176.251 176.000 0.025 0.000 0.958 449 Q CA -0.193 55.607 55.803 -0.006 0.000 0.959 449 Q CB -0.069 28.663 28.738 -0.009 0.000 1.403 449 Q HN 0.310 nan 8.270 nan 0.000 0.405 450 A N 1.708 124.561 122.820 0.054 0.000 2.546 450 A HA 0.178 4.523 4.320 0.041 0.000 0.243 450 A C -1.773 175.884 177.584 0.120 0.000 1.063 450 A CA -1.050 51.054 52.037 0.112 0.000 0.757 450 A CB -0.095 19.034 19.000 0.216 0.000 0.991 450 A HN 0.249 nan 8.150 nan 0.000 0.503 455 E N 0.877 120.902 120.200 -0.292 0.000 2.110 455 E HA 0.270 4.644 4.350 0.041 0.000 0.193 455 E C 1.154 177.665 176.600 -0.148 0.000 0.988 455 E CA 1.571 57.866 56.400 -0.173 0.000 0.804 455 E CB 0.158 29.779 29.700 -0.132 0.000 0.745 455 E HN 0.984 nan 8.360 nan 0.000 0.458 456 A N -0.774 122.011 122.820 -0.059 0.000 2.594 456 A HA 0.648 4.992 4.320 0.041 0.000 0.296 456 A C -1.492 176.147 177.584 0.092 0.000 1.056 456 A CA -0.220 51.708 52.037 -0.180 0.000 0.693 456 A CB 1.318 19.996 19.000 -0.537 0.000 1.278 456 A HN 0.108 nan 8.150 nan 0.000 0.408 457 A N 1.216 124.014 122.820 -0.038 0.000 2.252 457 A HA 0.604 4.948 4.320 0.041 0.000 0.309 457 A C -0.375 177.113 177.584 -0.161 0.000 1.285 457 A CA -0.380 51.576 52.037 -0.135 0.000 0.900 457 A CB 0.150 19.032 19.000 -0.197 0.000 1.157 457 A HN 1.801 nan 8.150 nan 0.000 0.536 458 L N 4.519 125.559 121.223 -0.306 0.000 2.315 458 L HA 0.486 4.850 4.340 0.041 0.000 0.283 458 L C -0.587 176.161 176.870 -0.203 0.000 1.089 458 L CA 0.413 55.093 54.840 -0.266 0.000 0.833 458 L CB -0.089 41.697 42.059 -0.455 0.000 1.170 458 L HN 0.605 nan 8.230 nan 0.000 0.442 459 L N 4.991 126.259 121.223 0.075 0.000 2.313 459 L HA 0.555 4.919 4.340 0.041 0.000 0.268 459 L C -0.514 176.636 176.870 0.467 0.000 1.010 459 L CA -0.906 54.063 54.840 0.214 0.000 0.814 459 L CB 1.623 43.882 42.059 0.332 0.000 1.304 459 L HN 0.561 nan 8.230 nan 0.000 0.441 460 H N 0.006 119.265 119.070 0.315 0.000 2.658 460 H HA 0.225 4.806 4.556 0.041 0.000 0.337 460 H C -1.498 174.040 175.328 0.350 0.000 1.009 460 H CA -0.675 55.561 56.048 0.312 0.000 1.231 460 H CB 2.263 32.114 29.762 0.149 0.000 1.508 460 H HN 0.414 nan 8.280 nan 0.000 0.517 461 Y N 4.460 124.965 120.300 0.341 0.000 2.486 461 Y HA 0.210 4.784 4.550 0.040 0.000 0.348 461 Y C -0.808 175.100 175.900 0.012 0.000 1.000 461 Y CA -0.422 57.673 58.100 -0.008 0.000 1.253 461 Y CB 0.098 38.541 38.460 -0.029 0.000 1.140 461 Y HN 0.293 nan 8.280 nan 0.000 0.526 462 V N 5.890 125.599 119.914 -0.340 0.000 2.581 462 V HA 0.157 4.302 4.120 0.041 0.000 0.303 462 V C -0.574 175.310 176.094 -0.350 0.000 1.041 462 V CA -1.165 60.994 62.300 -0.235 0.000 0.907 462 V CB 1.913 33.685 31.823 -0.085 0.000 0.994 462 V HN 0.672 nan 8.190 nan 0.000 0.442 463 D N 6.364 126.638 120.400 -0.210 0.000 2.336 463 D HA 0.270 4.935 4.640 0.041 0.000 0.249 463 D C -0.977 175.251 176.300 -0.119 0.000 1.213 463 D CA -1.461 52.436 54.000 -0.172 0.000 0.870 463 D CB 1.620 42.366 40.800 -0.091 0.000 1.076 463 D HN 0.249 nan 8.370 nan 0.000 0.483 464 P HA -0.237 nan 4.420 nan 0.000 0.216 464 P C 0.509 177.778 177.300 -0.051 0.000 1.167 464 P CA 1.376 64.428 63.100 -0.080 0.000 0.914 464 P CB 0.327 31.983 31.700 -0.073 0.000 0.793 465 D N -0.438 119.936 120.400 -0.043 0.000 2.081 465 D HA -0.137 4.528 4.640 0.041 0.000 0.194 465 D C 2.305 178.591 176.300 -0.023 0.000 0.986 465 D CA 2.579 56.562 54.000 -0.028 0.000 0.837 465 D CB -1.302 39.484 40.800 -0.022 0.000 0.985 465 D HN 0.310 nan 8.370 nan 0.000 0.448 466 T N -2.894 111.646 114.554 -0.024 0.000 2.746 466 T HA 0.037 4.411 4.350 0.041 0.000 0.267 466 T C 1.883 176.573 174.700 -0.017 0.000 1.039 466 T CA 1.752 63.842 62.100 -0.017 0.000 1.142 466 T CB -0.450 68.409 68.868 -0.014 0.000 0.866 466 T HN 0.349 nan 8.240 nan 0.000 0.444 467 G N 1.463 110.247 108.800 -0.027 0.000 2.176 467 G HA2 -0.235 3.749 3.960 0.041 0.000 0.253 467 G HA3 -0.235 3.749 3.960 0.041 0.000 0.253 467 G C 0.214 175.105 174.900 -0.015 0.000 0.979 467 G CA 0.016 45.103 45.100 -0.022 0.000 0.641 467 G HN 0.742 nan 8.290 nan 0.000 0.530 468 R N 0.156 120.645 120.500 -0.019 0.000 2.641 468 R HA 0.303 4.668 4.340 0.041 0.000 0.269 468 R C 0.206 176.493 176.300 -0.022 0.000 1.074 468 R CA -0.358 55.733 56.100 -0.014 0.000 1.133 468 R CB 0.337 30.632 30.300 -0.009 0.000 1.029 468 R HN 0.230 nan 8.270 nan 0.000 0.488 469 N N 2.343 121.023 118.700 -0.033 0.000 2.411 469 N HA 0.022 4.786 4.740 0.041 0.000 0.259 469 N C 0.381 175.885 175.510 -0.010 0.000 1.103 469 N CA 0.082 53.092 53.050 -0.066 0.000 0.954 469 N CB 0.628 38.967 38.487 -0.248 0.000 1.085 469 N HN 0.521 nan 8.380 nan 0.000 0.485 470 L N 2.007 123.274 121.223 0.073 0.000 2.567 470 L HA 0.403 4.768 4.340 0.041 0.000 0.225 470 L C 1.016 178.017 176.870 0.218 0.000 1.119 470 L CA 0.043 54.978 54.840 0.158 0.000 0.871 470 L CB -0.355 41.858 42.059 0.256 0.000 1.036 470 L HN 0.725 nan 8.230 nan 0.000 0.459 471 G N -0.210 108.726 108.800 0.226 0.000 2.386 471 G HA2 0.095 4.080 3.960 0.041 0.000 0.302 471 G HA3 0.095 4.080 3.960 0.041 0.000 0.302 471 G C -1.368 173.714 174.900 0.303 0.000 1.629 471 G CA -0.833 44.391 45.100 0.207 0.000 0.917 471 G HN -0.070 nan 8.290 nan 0.000 0.676 472 E N -0.072 120.201 120.200 0.122 0.000 2.331 472 E HA 0.647 5.022 4.350 0.041 0.000 0.272 472 E C -0.838 175.831 176.600 0.114 0.000 1.036 472 E CA 0.026 56.574 56.400 0.247 0.000 0.864 472 E CB 1.228 31.045 29.700 0.195 0.000 1.035 472 E HN 0.299 nan 8.360 nan 0.000 0.408 473 F N 0.597 120.729 119.950 0.304 0.000 2.685 473 F HA 0.448 5.000 4.527 0.041 0.000 0.315 473 F C -0.307 175.600 175.800 0.178 0.000 1.126 473 F CA -0.879 57.274 58.000 0.255 0.000 0.950 473 F CB 1.822 41.005 39.000 0.305 0.000 1.360 473 F HN 0.106 nan 8.300 nan 0.000 0.469 474 K N 0.797 121.417 120.400 0.367 0.000 2.464 474 K HA 0.866 5.210 4.320 0.041 0.000 0.253 474 K C -1.565 175.116 176.600 0.134 0.000 0.933 474 K CA -0.979 55.409 56.287 0.168 0.000 0.801 474 K CB 2.519 35.104 32.500 0.141 0.000 1.271 474 K HN 0.646 nan 8.250 nan 0.000 0.430 475 A N 2.354 125.149 122.820 -0.041 0.000 2.355 475 A HA 0.660 5.004 4.320 0.041 0.000 0.317 475 A C -1.644 175.784 177.584 -0.261 0.000 1.094 475 A CA -0.535 51.474 52.037 -0.046 0.000 0.764 475 A CB 0.481 19.491 19.000 0.015 0.000 1.230 475 A HN 0.599 nan 8.150 nan 0.000 0.448 476 Y N 2.014 122.056 120.300 -0.430 0.000 2.457 476 Y HA 0.423 4.998 4.550 0.040 0.000 0.333 476 Y C -1.519 174.165 175.900 -0.359 0.000 1.119 476 Y CA -1.781 56.042 58.100 -0.462 0.000 1.143 476 Y CB 1.189 39.161 38.460 -0.814 0.000 1.230 476 Y HN 0.530 nan 8.280 nan 0.000 0.469 477 P HA -0.233 nan 4.420 nan 0.000 0.219 477 P C 0.600 177.891 177.300 -0.015 0.000 1.158 477 P CA 2.026 65.095 63.100 -0.051 0.000 0.895 477 P CB 0.287 31.960 31.700 -0.045 0.000 0.792 478 D N -2.010 118.387 120.400 -0.005 0.000 2.384 478 D HA 0.063 4.727 4.640 0.041 0.000 0.222 478 D C 1.178 177.547 176.300 0.114 0.000 0.976 478 D CA 1.461 55.515 54.000 0.089 0.000 0.915 478 D CB -0.722 40.214 40.800 0.227 0.000 0.896 478 D HN 0.226 nan 8.370 nan 0.000 0.523 479 G N 0.333 109.137 108.800 0.007 0.000 2.392 479 G HA2 -0.115 3.870 3.960 0.041 0.000 0.215 479 G HA3 -0.115 3.870 3.960 0.041 0.000 0.215 479 G C -0.166 174.847 174.900 0.188 0.000 1.097 479 G CA -0.106 45.054 45.100 0.100 0.000 0.840 479 G HN 0.327 nan 8.290 nan 0.000 0.492 480 F N -1.910 118.127 119.950 0.145 0.000 2.686 480 F HA 0.876 5.427 4.527 0.040 0.000 0.311 480 F C -1.084 174.795 175.800 0.132 0.000 1.128 480 F CA -2.233 55.819 58.000 0.087 0.000 0.946 480 F CB 0.986 39.983 39.000 -0.005 0.000 1.336 480 F HN 0.071 nan 8.300 nan 0.000 0.457 481 L N 1.757 123.193 121.223 0.356 0.000 2.333 481 L HA 0.804 5.168 4.340 0.041 0.000 0.269 481 L C -0.120 176.975 176.870 0.375 0.000 1.010 481 L CA -0.343 54.662 54.840 0.276 0.000 0.818 481 L CB 1.987 44.075 42.059 0.049 0.000 1.306 481 L HN 1.076 nan 8.230 nan 0.000 0.430 482 T N -1.227 113.582 114.554 0.426 0.000 2.883 482 T HA 0.763 5.137 4.350 0.041 0.000 0.296 482 T C -0.529 174.366 174.700 0.326 0.000 1.117 482 T CA -0.715 61.600 62.100 0.358 0.000 1.006 482 T CB 2.032 71.142 68.868 0.403 0.000 1.191 482 T HN 0.955 nan 8.240 nan 0.000 0.508 483 C N 0.170 119.571 119.300 0.168 0.000 3.311 483 C HA 0.823 5.307 4.460 0.041 0.000 0.325 483 C C -1.147 173.837 174.990 -0.012 0.000 1.352 483 C CA -0.778 58.211 59.018 -0.048 0.000 1.308 483 C CB 0.783 28.282 27.740 -0.401 0.000 1.619 483 C HN 0.921 nan 8.230 nan 0.000 0.469 484 V N 3.159 123.040 119.914 -0.054 0.000 2.311 484 V HA 0.410 4.555 4.120 0.041 0.000 0.275 484 V C -2.128 173.944 176.094 -0.036 0.000 1.022 484 V CA -1.045 61.250 62.300 -0.009 0.000 0.830 484 V CB 1.114 32.945 31.823 0.013 0.000 1.012 484 V HN 0.819 nan 8.190 nan 0.000 0.452 485 P HA 0.018 nan 4.420 nan 0.000 0.265 485 P C 0.041 177.337 177.300 -0.007 0.000 1.193 485 P CA 0.021 63.116 63.100 -0.008 0.000 0.765 485 P CB 0.348 32.056 31.700 0.012 0.000 0.823 486 N N 3.176 121.871 118.700 -0.008 0.000 3.050 486 N HA 0.191 4.955 4.740 0.041 0.000 0.289 486 N C 0.522 176.033 175.510 0.002 0.000 1.209 486 N CA 0.733 53.780 53.050 -0.005 0.000 1.154 486 N CB -1.002 37.482 38.487 -0.004 0.000 1.444 486 N HN 0.655 nan 8.380 nan 0.000 0.529 487 G N 0.455 109.257 108.800 0.003 0.000 2.698 487 G HA2 0.004 3.988 3.960 0.041 0.000 0.225 487 G HA3 0.004 3.988 3.960 0.041 0.000 0.225 487 G C -0.733 174.172 174.900 0.008 0.000 1.345 487 G CA -0.327 44.776 45.100 0.005 0.000 0.871 487 G HN 0.674 nan 8.290 nan 0.000 0.540 492 P HA -0.091 nan 4.420 nan 0.000 0.221 492 P C 1.216 178.564 177.300 0.079 0.000 1.145 492 P CA 1.446 64.623 63.100 0.130 0.000 0.795 492 P CB 0.060 31.873 31.700 0.189 0.000 0.775 493 Q N 0.781 120.628 119.800 0.078 0.000 2.096 493 Q HA -0.166 4.198 4.340 0.041 0.000 0.204 493 Q C 2.264 178.302 176.000 0.063 0.000 0.982 493 Q CA 1.528 57.373 55.803 0.070 0.000 0.850 493 Q CB -1.297 27.483 28.738 0.070 0.000 0.901 493 Q HN 0.445 nan 8.270 nan 0.000 0.422 494 Q N -0.163 119.673 119.800 0.060 0.000 2.541 494 Q HA 0.043 4.407 4.340 0.041 0.000 0.215 494 Q C -0.238 175.803 176.000 0.068 0.000 0.977 494 Q CA 0.246 56.084 55.803 0.058 0.000 0.934 494 Q CB -0.020 28.749 28.738 0.051 0.000 0.988 494 Q HN 0.331 nan 8.270 nan 0.000 0.521 495 L N 2.205 123.471 121.223 0.073 0.000 2.343 495 L HA 0.390 4.755 4.340 0.041 0.000 0.275 495 L C -1.937 174.998 176.870 0.108 0.000 1.056 495 L CA -2.326 52.571 54.840 0.095 0.000 0.804 495 L CB 0.763 42.856 42.059 0.057 0.000 1.203 495 L HN -0.035 nan 8.230 nan 0.000 0.440 496 P HA 0.108 nan 4.420 nan 0.000 0.274 496 P C 0.344 177.767 177.300 0.206 0.000 1.237 496 P CA -0.235 62.951 63.100 0.143 0.000 0.793 496 P CB 1.028 32.800 31.700 0.119 0.000 0.977 497 I N -1.612 119.051 120.570 0.156 0.000 3.956 497 I HA 0.116 4.311 4.170 0.041 0.000 0.333 497 I C 1.062 177.267 176.117 0.147 0.000 1.302 497 I CA -0.018 61.392 61.300 0.183 0.000 1.122 497 I CB -0.670 37.410 38.000 0.133 0.000 1.013 497 I HN 0.125 nan 8.210 nan 0.000 0.405 498 N N 2.384 121.136 118.700 0.086 0.000 2.362 498 N HA 0.120 4.884 4.740 0.041 0.000 0.211 498 N C 0.434 175.907 175.510 -0.062 0.000 1.170 498 N CA 0.156 53.219 53.050 0.021 0.000 0.828 498 N CB -0.061 38.433 38.487 0.011 0.000 1.034 498 N HN 0.409 nan 8.380 nan 0.000 0.475 499 G N -0.434 108.291 108.800 -0.125 0.000 2.557 499 G HA2 0.574 4.558 3.960 0.041 0.000 0.302 499 G HA3 0.574 4.558 3.960 0.041 0.000 0.302 499 G C -1.120 173.462 174.900 -0.530 0.000 1.311 499 G CA -0.454 44.322 45.100 -0.540 0.000 1.030 499 G HN 0.070 nan 8.290 nan 0.000 0.509 500 V N -0.440 119.059 119.914 -0.693 0.000 2.789 500 V HA 0.418 4.562 4.120 0.041 0.000 0.311 500 V C -1.207 174.706 176.094 -0.303 0.000 1.073 500 V CA -0.633 61.467 62.300 -0.333 0.000 0.921 500 V CB 2.018 33.745 31.823 -0.160 0.000 1.009 500 V HN 0.593 nan 8.190 nan 0.000 0.426 501 F N 2.857 122.870 119.950 0.105 0.000 2.411 501 F HA 0.568 5.120 4.527 0.041 0.000 0.355 501 F C 0.155 176.002 175.800 0.078 0.000 1.117 501 F CA -0.436 57.666 58.000 0.172 0.000 1.139 501 F CB 1.552 40.712 39.000 0.267 0.000 1.120 501 F HN 0.154 nan 8.300 nan 0.000 0.493 502 V N 5.097 125.178 119.914 0.278 0.000 2.555 502 V HA 0.244 4.389 4.120 0.041 0.000 0.302 502 V C -0.427 175.766 176.094 0.165 0.000 1.038 502 V CA -1.095 61.300 62.300 0.158 0.000 0.887 502 V CB 1.769 33.646 31.823 0.090 0.000 0.991 502 V HN 0.492 nan 8.190 nan 0.000 0.434 503 F N 4.184 124.110 119.950 -0.040 0.000 2.456 503 F HA 0.418 4.970 4.527 0.041 0.000 0.358 503 F C 0.710 176.402 175.800 -0.180 0.000 1.095 503 F CA 0.317 58.253 58.000 -0.106 0.000 1.216 503 F CB 1.243 40.188 39.000 -0.091 0.000 1.125 503 F HN 0.264 nan 8.300 nan 0.000 0.549 504 V N 3.211 122.562 119.914 -0.938 0.000 2.721 504 V HA 0.202 4.347 4.120 0.041 0.000 0.236 504 V C 0.345 175.751 176.094 -1.148 0.000 1.116 504 V CA 1.131 62.925 62.300 -0.843 0.000 1.148 504 V CB 0.144 31.491 31.823 -0.793 0.000 0.886 504 V HN 0.897 nan 8.190 nan 0.000 0.490 505 S N -2.680 112.114 115.700 -1.511 0.000 2.655 505 S HA 0.396 4.891 4.470 0.041 0.000 0.266 505 S C -2.243 171.818 174.600 -0.898 0.000 1.149 505 S CA -0.943 56.554 58.200 -1.171 0.000 0.818 505 S CB 0.494 63.395 63.200 -0.497 0.000 1.130 505 S HN 0.196 nan 8.310 nan 0.000 0.476 506 W N 1.416 122.605 121.300 -0.185 0.000 2.351 506 W HA 0.621 5.305 4.660 0.040 0.000 0.311 506 W C 0.351 176.757 176.519 -0.188 0.000 1.168 506 W CA -0.263 57.024 57.345 -0.098 0.000 1.200 506 W CB 1.694 31.148 29.460 -0.010 0.000 1.221 506 W HN 0.739 nan 8.180 nan 0.000 0.519 507 V N 0.112 120.046 119.914 0.033 0.000 3.156 507 V HA 0.634 4.778 4.120 0.041 0.000 0.311 507 V C -0.072 176.017 176.094 -0.008 0.000 1.208 507 V CA -1.263 60.984 62.300 -0.089 0.000 1.063 507 V CB 1.176 32.747 31.823 -0.419 0.000 1.098 507 V HN 0.400 nan 8.190 nan 0.000 0.452 508 S N 0.114 115.843 115.700 0.049 0.000 2.564 508 S HA 0.231 4.725 4.470 0.041 0.000 0.278 508 S C 1.370 176.007 174.600 0.061 0.000 1.333 508 S CA 0.337 58.569 58.200 0.052 0.000 1.048 508 S CB 0.707 63.980 63.200 0.121 0.000 0.900 508 S HN 1.027 nan 8.310 nan 0.000 0.505 509 R N 3.201 123.650 120.500 -0.085 0.000 2.211 509 R HA -0.079 4.286 4.340 0.041 0.000 0.240 509 R C 0.809 177.247 176.300 0.231 0.000 1.144 509 R CA 1.767 57.842 56.100 -0.042 0.000 0.992 509 R CB -0.580 29.560 30.300 -0.267 0.000 0.869 509 R HN 0.682 nan 8.270 nan 0.000 0.462 510 F N 0.138 120.261 119.950 0.287 0.000 2.730 510 F HA 0.192 4.743 4.527 0.041 0.000 0.295 510 F C -0.064 175.864 175.800 0.214 0.000 1.143 510 F CA -1.458 56.712 58.000 0.283 0.000 1.367 510 F CB 0.260 39.371 39.000 0.185 0.000 0.970 510 F HN -0.030 nan 8.300 nan 0.000 0.514 511 Y N 2.763 123.226 120.300 0.272 0.000 2.531 511 Y HA 0.316 4.890 4.550 0.041 0.000 0.347 511 Y C 0.539 176.537 175.900 0.165 0.000 1.024 511 Y CA -0.725 57.474 58.100 0.166 0.000 1.306 511 Y CB 0.114 38.638 38.460 0.106 0.000 1.149 511 Y HN 0.262 nan 8.280 nan 0.000 0.527 512 Q N 7.191 126.801 119.800 -0.316 0.000 2.263 512 Q HA 0.282 4.647 4.340 0.041 0.000 0.270 512 Q C -0.736 175.059 176.000 -0.343 0.000 1.104 512 Q CA -0.047 55.613 55.803 -0.239 0.000 0.909 512 Q CB -0.325 28.289 28.738 -0.207 0.000 1.214 512 Q HN 0.888 nan 8.270 nan 0.000 0.400 513 L N 1.966 123.154 121.223 -0.058 0.000 2.417 513 L HA 0.291 4.655 4.340 0.041 0.000 0.268 513 L C 0.913 177.776 176.870 -0.011 0.000 1.158 513 L CA -0.327 54.533 54.840 0.033 0.000 0.819 513 L CB 1.311 43.443 42.059 0.121 0.000 1.112 513 L HN 0.749 nan 8.230 nan 0.000 0.458 514 K N 4.010 124.418 120.400 0.013 0.000 2.339 514 K HA 0.251 4.595 4.320 0.041 0.000 0.286 514 K C -2.280 174.305 176.600 -0.025 0.000 1.050 514 K CA -1.512 54.770 56.287 -0.007 0.000 0.956 514 K CB 0.835 33.343 32.500 0.013 0.000 0.990 514 K HN 0.195 nan 8.250 nan 0.000 0.475 515 P HA -0.169 nan 4.420 nan 0.000 0.263 515 P C -0.713 176.556 177.300 -0.051 0.000 1.175 515 P CA -0.064 63.014 63.100 -0.037 0.000 0.761 515 P CB 0.745 32.433 31.700 -0.021 0.000 0.794 516 V N 0.000 119.865 119.914 -0.082 0.000 2.409 516 V HA 0.000 4.144 4.120 0.041 0.000 0.244 516 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 516 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556