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 3lqe_1_A DATA FIRST_RESID 228 DATA SEQUENCE RMVDLPVIQP RLCTHARWPA PVYGLLVDPS LPSNPQWQNG RVHVDGTLLG DATA SEQUENCE TTPISGSWVS CFAAEAAYEF QSGTGEVATF TLIEQDGSAY VPGDRAAPLG DATA SEQUENCE YPDFSGQLEI EVQTETTKTG DKLKVTTFEM ILGPTTNADQ APYQGRVFAS DATA SEQUENCE VTAAASLDLV DGRVRAVPRS IYGFQDTIPE YNDGLLVPLA PPIGPFLPGE DATA SEQUENCE VLLRFRTYMR QIDTADAAAE AIDCALPQEF VSWFASNAFT VQSEALLLRY DATA SEQUENCE RNTLTGQLLF ECKLYNEGYI ALSYSGSGPL TFPTDGIFEV VSWVPRLYQL DATA SEQUENCE ASVGSLATGR MLK 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 228 R HA 0.000 nan 4.340 nan 0.000 0.208 228 R C 0.000 176.391 176.300 0.151 0.000 0.893 228 R CA 0.000 56.212 56.100 0.186 0.000 0.921 228 R CB 0.000 30.371 30.300 0.118 0.000 0.687 229 M N 2.960 122.596 119.600 0.060 0.000 2.200 229 M HA 0.311 4.397 4.480 -0.656 0.000 0.355 229 M C -0.280 175.845 176.300 -0.292 0.000 1.283 229 M CA -0.934 54.343 55.300 -0.038 0.000 1.124 229 M CB 1.155 33.720 32.600 -0.058 0.000 1.625 229 M HN 0.130 nan 8.290 nan 0.000 0.463 230 V N 6.409 125.997 119.914 -0.543 0.000 2.673 230 V HA 0.342 4.068 4.120 -0.656 0.000 0.303 230 V C -0.504 175.222 176.094 -0.613 0.000 1.046 230 V CA -0.034 61.573 62.300 -1.155 0.000 1.126 230 V CB 0.196 31.338 31.823 -1.135 0.000 0.934 230 V HN 1.002 nan 8.190 nan 0.000 0.487 231 D N 5.009 125.156 120.400 -0.421 0.000 2.450 231 D HA 0.539 4.785 4.640 -0.656 0.000 0.238 231 D C -0.791 175.535 176.300 0.043 0.000 1.020 231 D CA -0.774 53.174 54.000 -0.087 0.000 1.010 231 D CB 1.966 42.791 40.800 0.042 0.000 1.342 231 D HN 0.594 nan 8.370 nan 0.000 0.530 232 L N -0.196 120.915 121.223 -0.188 0.000 2.333 232 L HA 0.467 4.413 4.340 -0.656 0.000 0.269 232 L C -2.217 174.200 176.870 -0.755 0.000 1.010 232 L CA -2.029 52.449 54.840 -0.602 0.000 0.818 232 L CB 2.226 43.904 42.059 -0.636 0.000 1.306 232 L HN 0.271 nan 8.230 nan 0.000 0.430 233 P HA 0.028 nan 4.420 nan 0.000 0.271 233 P C -0.497 176.605 177.300 -0.330 0.000 1.218 233 P CA -0.235 62.315 63.100 -0.916 0.000 0.780 233 P CB 0.775 31.901 31.700 -0.956 0.000 0.901 234 V N 1.100 120.893 119.914 -0.201 0.000 2.162 234 V HA 0.420 4.146 4.120 -0.656 0.000 0.255 234 V C -0.023 176.053 176.094 -0.030 0.000 1.304 234 V CA -0.156 62.098 62.300 -0.076 0.000 1.198 234 V CB -1.206 30.571 31.823 -0.076 0.000 1.333 234 V HN 0.249 nan 8.190 nan 0.000 0.493 235 I N 3.102 123.698 120.570 0.044 0.000 2.418 235 I HA 0.420 4.196 4.170 -0.656 0.000 0.287 235 I C 0.234 176.408 176.117 0.095 0.000 1.008 235 I CA -0.568 60.758 61.300 0.042 0.000 1.104 235 I CB 2.020 40.032 38.000 0.020 0.000 1.264 235 I HN 0.464 nan 8.210 nan 0.000 0.438 236 Q N 6.684 126.519 119.800 0.059 0.000 2.364 236 Q HA 0.100 4.046 4.340 -0.656 0.000 0.267 236 Q C -1.613 174.458 176.000 0.118 0.000 0.999 236 Q CA -1.344 54.515 55.803 0.094 0.000 0.886 236 Q CB 0.694 29.461 28.738 0.048 0.000 1.243 236 Q HN 0.346 nan 8.270 nan 0.000 0.415 237 P HA -0.266 nan 4.420 nan 0.000 0.216 237 P C 0.689 178.069 177.300 0.133 0.000 1.154 237 P CA 1.637 64.879 63.100 0.236 0.000 0.865 237 P CB 0.087 32.018 31.700 0.385 0.000 0.789 238 R N -0.434 120.142 120.500 0.127 0.000 2.328 238 R HA 0.015 3.961 4.340 -0.656 0.000 0.207 238 R C 1.489 177.811 176.300 0.036 0.000 1.056 238 R CA 0.982 57.136 56.100 0.091 0.000 1.016 238 R CB -1.045 29.322 30.300 0.112 0.000 0.872 238 R HN 0.237 nan 8.270 nan 0.000 0.471 239 L N 0.201 121.438 121.223 0.024 0.000 2.607 239 L HA 0.237 4.183 4.340 -0.656 0.000 0.228 239 L C 0.331 177.179 176.870 -0.036 0.000 1.123 239 L CA -0.622 54.216 54.840 -0.003 0.000 0.890 239 L CB 0.378 42.439 42.059 0.003 0.000 1.103 239 L HN 0.182 nan 8.230 nan 0.000 0.468 240 C N -0.132 119.133 119.300 -0.058 0.000 2.347 240 C HA 0.421 4.487 4.460 -0.656 0.000 0.366 240 C C 1.012 175.938 174.990 -0.106 0.000 1.241 240 C CA -0.328 58.622 59.018 -0.113 0.000 2.360 240 C CB 1.445 29.062 27.740 -0.204 0.000 2.290 240 C HN 0.217 nan 8.230 nan 0.000 0.587 241 T N 1.042 115.527 114.554 -0.114 0.000 2.837 241 T HA 0.210 4.166 4.350 -0.656 0.000 0.285 241 T C -0.118 174.534 174.700 -0.080 0.000 0.984 241 T CA 0.051 62.107 62.100 -0.075 0.000 1.049 241 T CB 0.307 69.141 68.868 -0.057 0.000 0.947 241 T HN 0.643 nan 8.240 nan 0.000 0.472 242 H N 1.617 120.631 119.070 -0.092 0.000 2.707 242 H HA 0.323 4.487 4.556 -0.654 0.000 0.359 242 H C 0.636 175.941 175.328 -0.037 0.000 1.113 242 H CA -0.054 55.956 56.048 -0.064 0.000 1.422 242 H CB 1.060 30.805 29.762 -0.028 0.000 1.443 242 H HN 0.758 nan 8.280 nan 0.000 0.591 243 A N 4.586 127.270 122.820 -0.227 0.000 2.348 243 A HA 0.122 4.048 4.320 -0.656 0.000 0.224 243 A C 1.802 179.453 177.584 0.112 0.000 1.227 243 A CA -0.060 51.945 52.037 -0.052 0.000 0.885 243 A CB 0.354 19.282 19.000 -0.120 0.000 0.933 243 A HN 0.753 nan 8.150 nan 0.000 0.506 244 R N -2.585 118.110 120.500 0.325 0.000 2.513 244 R HA 0.161 4.107 4.340 -0.656 0.000 0.245 244 R C -0.416 176.135 176.300 0.418 0.000 0.908 244 R CA -0.088 56.211 56.100 0.332 0.000 1.023 244 R CB 0.813 31.235 30.300 0.203 0.000 1.338 244 R HN 0.583 nan 8.270 nan 0.000 0.575 245 W N 3.311 124.689 121.300 0.131 0.000 3.129 245 W HA 0.365 4.635 4.660 -0.650 0.000 0.333 245 W C -3.072 173.455 176.519 0.013 0.000 1.141 245 W CA -2.136 55.200 57.345 -0.015 0.000 1.224 245 W CB 2.202 31.508 29.460 -0.258 0.000 1.393 245 W HN -0.277 nan 8.180 nan 0.000 0.499 246 P HA 0.321 nan 4.420 nan 0.000 0.256 246 P C -0.762 176.479 177.300 -0.098 0.000 1.689 246 P CA 0.491 63.484 63.100 -0.177 0.000 1.124 246 P CB 0.550 32.101 31.700 -0.250 0.000 1.766 247 A N 4.856 127.699 122.820 0.038 0.000 2.599 247 A HA 0.751 4.677 4.320 -0.656 0.000 0.290 247 A C -3.102 174.461 177.584 -0.035 0.000 1.101 247 A CA -1.886 50.183 52.037 0.053 0.000 0.674 247 A CB 0.521 19.645 19.000 0.206 0.000 1.277 247 A HN 0.107 nan 8.150 nan 0.000 0.419 248 P HA 0.256 nan 4.420 nan 0.000 0.268 248 P C -0.338 176.720 177.300 -0.403 0.000 1.208 248 P CA -0.082 62.819 63.100 -0.333 0.000 0.777 248 P CB 0.403 31.781 31.700 -0.536 0.000 0.875 249 V N 3.408 123.207 119.914 -0.193 0.000 2.655 249 V HA -0.077 3.650 4.120 -0.656 0.000 0.300 249 V C 0.538 176.537 176.094 -0.158 0.000 1.044 249 V CA 1.078 63.347 62.300 -0.052 0.000 1.095 249 V CB -0.478 31.387 31.823 0.069 0.000 0.952 249 V HN 0.580 nan 8.190 nan 0.000 0.485 250 Y N 2.214 122.599 120.300 0.141 0.000 2.467 250 Y HA 0.505 4.660 4.550 -0.658 0.000 0.259 250 Y C 1.148 177.137 175.900 0.148 0.000 1.084 250 Y CA 0.296 58.487 58.100 0.152 0.000 1.275 250 Y CB 0.742 39.335 38.460 0.222 0.000 1.208 250 Y HN 0.710 nan 8.280 nan 0.000 0.511 251 G N -0.014 108.943 108.800 0.261 0.000 2.660 251 G HA2 0.565 4.131 3.960 -0.656 0.000 0.294 251 G HA3 0.565 4.131 3.960 -0.656 0.000 0.294 251 G C -2.380 172.587 174.900 0.111 0.000 1.369 251 G CA -0.632 44.578 45.100 0.182 0.000 0.912 251 G HN -0.102 nan 8.290 nan 0.000 0.479 252 L N 1.183 122.451 121.223 0.074 0.000 2.476 252 L HA 0.890 4.837 4.340 -0.656 0.000 0.269 252 L C -0.864 176.057 176.870 0.085 0.000 0.965 252 L CA -0.669 54.163 54.840 -0.012 0.000 0.845 252 L CB 1.611 43.676 42.059 0.011 0.000 1.259 252 L HN 0.918 nan 8.230 nan 0.000 0.403 253 L N 3.999 125.244 121.223 0.037 0.000 2.775 253 L HA 0.948 4.894 4.340 -0.656 0.000 0.263 253 L C -1.520 175.354 176.870 0.008 0.000 1.017 253 L CA -0.991 53.852 54.840 0.006 0.000 0.891 253 L CB 1.888 43.892 42.059 -0.090 0.000 1.482 253 L HN 0.475 nan 8.230 nan 0.000 0.410 254 V N -1.600 118.272 119.914 -0.070 0.000 2.994 254 V HA 0.882 4.608 4.120 -0.656 0.000 0.318 254 V C -1.350 174.678 176.094 -0.110 0.000 1.085 254 V CA -0.191 62.056 62.300 -0.089 0.000 0.998 254 V CB 1.732 33.473 31.823 -0.136 0.000 1.063 254 V HN 0.922 nan 8.190 nan 0.000 0.447 255 D N 1.521 121.905 120.400 -0.027 0.000 2.931 255 D HA 0.513 4.759 4.640 -0.656 0.000 0.215 255 D C -2.677 173.648 176.300 0.043 0.000 1.297 255 D CA -1.292 52.718 54.000 0.016 0.000 0.892 255 D CB 2.817 43.626 40.800 0.015 0.000 1.642 255 D HN 0.286 nan 8.370 nan 0.000 0.560 256 P HA 0.079 nan 4.420 nan 0.000 0.245 256 P C 0.951 178.263 177.300 0.020 0.000 1.199 256 P CA 0.435 63.564 63.100 0.048 0.000 0.807 256 P CB 0.427 32.168 31.700 0.069 0.000 1.002 257 S N -1.599 114.119 115.700 0.030 0.000 2.603 257 S HA 0.107 4.183 4.470 -0.656 0.000 0.220 257 S C 0.675 175.287 174.600 0.020 0.000 0.967 257 S CA 0.059 58.270 58.200 0.019 0.000 0.920 257 S CB -0.940 62.273 63.200 0.022 0.000 0.773 257 S HN -0.018 nan 8.310 nan 0.000 0.529 258 L N 1.046 122.285 121.223 0.026 0.000 2.431 258 L HA 0.505 4.452 4.340 -0.656 0.000 0.260 258 L C -2.337 174.541 176.870 0.013 0.000 1.098 258 L CA -2.823 52.040 54.840 0.038 0.000 0.800 258 L CB -0.025 42.078 42.059 0.074 0.000 1.210 258 L HN -0.059 nan 8.230 nan 0.000 0.465 259 P HA 0.059 nan 4.420 nan 0.000 0.264 259 P C -0.152 177.115 177.300 -0.054 0.000 1.193 259 P CA 0.225 63.313 63.100 -0.020 0.000 0.763 259 P CB 0.752 32.440 31.700 -0.019 0.000 0.810 260 S N 1.318 116.982 115.700 -0.061 0.000 2.446 260 S HA 0.005 4.081 4.470 -0.656 0.000 0.225 260 S C 0.678 175.245 174.600 -0.054 0.000 1.016 260 S CA 0.750 58.899 58.200 -0.085 0.000 0.943 260 S CB -0.233 62.928 63.200 -0.066 0.000 0.786 260 S HN 0.524 nan 8.310 nan 0.000 0.508 261 N N 2.138 120.792 118.700 -0.077 0.000 2.757 261 N HA 0.237 4.583 4.740 -0.656 0.000 0.296 261 N C -3.069 172.303 175.510 -0.230 0.000 1.874 261 N CA -0.858 52.129 53.050 -0.106 0.000 0.885 261 N CB 1.135 39.583 38.487 -0.065 0.000 1.242 261 N HN 0.291 nan 8.380 nan 0.000 0.488 262 P HA 0.013 nan 4.420 nan 0.000 0.269 262 P C 0.005 176.998 177.300 -0.512 0.000 1.209 262 P CA 0.036 62.763 63.100 -0.622 0.000 0.776 262 P CB 1.425 32.249 31.700 -1.461 0.000 0.876 263 Q N 1.290 120.929 119.800 -0.268 0.000 2.212 263 Q HA 0.076 4.022 4.340 -0.656 0.000 0.213 263 Q C -0.203 175.872 176.000 0.126 0.000 0.874 263 Q CA -0.498 55.268 55.803 -0.062 0.000 0.965 263 Q CB 0.049 28.794 28.738 0.013 0.000 1.074 263 Q HN 0.403 nan 8.270 nan 0.000 0.473 264 W N 0.986 122.375 121.300 0.148 0.000 2.391 264 W HA -0.090 4.174 4.660 -0.661 0.000 0.339 264 W C 1.027 177.656 176.519 0.183 0.000 1.252 264 W CA 0.027 57.488 57.345 0.194 0.000 1.304 264 W CB 0.253 29.837 29.460 0.207 0.000 1.179 264 W HN 0.340 nan 8.180 nan 0.000 0.567 265 Q N 1.264 121.321 119.800 0.428 0.000 2.391 265 Q HA 0.039 3.985 4.340 -0.656 0.000 0.211 265 Q C 0.324 176.480 176.000 0.261 0.000 0.908 265 Q CA 0.657 56.637 55.803 0.294 0.000 0.920 265 Q CB 0.128 29.036 28.738 0.283 0.000 1.056 265 Q HN 0.416 nan 8.270 nan 0.000 0.523 266 N N -0.258 118.619 118.700 0.294 0.000 2.443 266 N HA 0.369 4.716 4.740 -0.656 0.000 0.293 266 N C 0.370 176.014 175.510 0.223 0.000 1.159 266 N CA 0.508 53.699 53.050 0.235 0.000 0.904 266 N CB 1.460 40.087 38.487 0.234 0.000 1.214 266 N HN 0.184 nan 8.380 nan 0.000 0.513 267 G N 0.809 109.709 108.800 0.166 0.000 2.221 267 G HA2 -0.249 3.317 3.960 -0.656 0.000 0.265 267 G HA3 -0.249 3.317 3.960 -0.656 0.000 0.265 267 G C -0.453 174.577 174.900 0.216 0.000 1.041 267 G CA -0.022 45.165 45.100 0.146 0.000 0.807 267 G HN 0.400 nan 8.290 nan 0.000 0.502 268 R N -0.504 120.123 120.500 0.212 0.000 2.360 268 R HA 0.728 4.674 4.340 -0.656 0.000 0.318 268 R C -0.624 175.798 176.300 0.203 0.000 0.950 268 R CA -0.629 55.612 56.100 0.235 0.000 0.837 268 R CB 1.838 32.270 30.300 0.220 0.000 1.165 268 R HN 0.505 nan 8.270 nan 0.000 0.458 269 V N 2.883 122.946 119.914 0.250 0.000 3.147 269 V HA 0.437 4.163 4.120 -0.656 0.000 0.306 269 V C -0.735 175.541 176.094 0.304 0.000 1.209 269 V CA -0.728 61.709 62.300 0.229 0.000 1.023 269 V CB 2.725 34.701 31.823 0.254 0.000 1.059 269 V HN 0.851 nan 8.190 nan 0.000 0.435 270 H N 2.112 121.220 119.070 0.064 0.000 2.508 270 H HA 0.386 4.548 4.556 -0.657 0.000 0.344 270 H C 0.701 175.932 175.328 -0.162 0.000 1.192 270 H CA -0.429 55.613 56.048 -0.010 0.000 1.290 270 H CB 2.216 31.983 29.762 0.008 0.000 1.571 270 H HN 0.478 nan 8.280 nan 0.000 0.555 271 V N 0.944 120.728 119.914 -0.215 0.000 2.594 271 V HA -0.239 3.487 4.120 -0.656 0.000 0.253 271 V C 1.695 177.713 176.094 -0.126 0.000 1.069 271 V CA 2.063 64.000 62.300 -0.606 0.000 1.082 271 V CB -0.564 30.990 31.823 -0.447 0.000 0.680 271 V HN 0.809 nan 8.190 nan 0.000 0.469 272 D N 0.321 120.753 120.400 0.053 0.000 2.363 272 D HA 0.113 4.359 4.640 -0.656 0.000 0.220 272 D C 1.608 177.969 176.300 0.100 0.000 0.994 272 D CA 1.098 55.171 54.000 0.122 0.000 0.890 272 D CB 0.067 40.933 40.800 0.110 0.000 0.906 272 D HN 0.468 nan 8.370 nan 0.000 0.530 273 G N -0.933 107.932 108.800 0.108 0.000 2.179 273 G HA2 -0.227 3.339 3.960 -0.656 0.000 0.220 273 G HA3 -0.227 3.339 3.960 -0.656 0.000 0.220 273 G C 0.277 175.203 174.900 0.044 0.000 0.990 273 G CA 0.081 45.238 45.100 0.095 0.000 0.646 273 G HN 0.396 nan 8.290 nan 0.000 0.517 274 T N 2.734 117.296 114.554 0.014 0.000 2.754 274 T HA 0.449 4.405 4.350 -0.656 0.000 0.282 274 T C 0.987 175.635 174.700 -0.087 0.000 0.923 274 T CA 0.096 62.143 62.100 -0.088 0.000 1.164 274 T CB 0.635 69.361 68.868 -0.236 0.000 0.873 274 T HN 0.369 nan 8.240 nan 0.000 0.537 275 L N 4.472 125.672 121.223 -0.037 0.000 2.456 275 L HA 0.375 4.321 4.340 -0.656 0.000 0.272 275 L C 0.270 177.120 176.870 -0.033 0.000 1.189 275 L CA -0.188 54.649 54.840 -0.006 0.000 0.846 275 L CB 0.152 42.217 42.059 0.009 0.000 1.111 275 L HN 0.436 nan 8.230 nan 0.000 0.475 276 L N 1.482 122.713 121.223 0.012 0.000 2.279 276 L HA 0.808 4.755 4.340 -0.656 0.000 0.262 276 L C 0.917 177.823 176.870 0.060 0.000 1.019 276 L CA -0.672 54.177 54.840 0.016 0.000 0.823 276 L CB 1.361 43.437 42.059 0.028 0.000 1.358 276 L HN 0.786 nan 8.230 nan 0.000 0.432 277 G N 0.954 109.783 108.800 0.048 0.000 2.596 277 G HA2 -0.342 3.224 3.960 -0.656 0.000 0.295 277 G HA3 -0.342 3.224 3.960 -0.656 0.000 0.295 277 G C 0.562 175.501 174.900 0.064 0.000 1.240 277 G CA 0.552 45.684 45.100 0.054 0.000 0.985 277 G HN 0.903 nan 8.290 nan 0.000 0.555 278 T N -1.943 112.670 114.554 0.098 0.000 3.145 278 T HA 0.445 4.401 4.350 -0.656 0.000 0.255 278 T C 0.874 175.661 174.700 0.145 0.000 1.039 278 T CA 1.043 63.217 62.100 0.123 0.000 0.928 278 T CB 0.096 69.058 68.868 0.156 0.000 1.029 278 T HN 0.755 nan 8.240 nan 0.000 0.554 279 T N 5.971 120.599 114.554 0.124 0.000 2.831 279 T HA 0.205 4.161 4.350 -0.656 0.000 0.291 279 T C -2.135 172.607 174.700 0.070 0.000 0.981 279 T CA -0.530 61.639 62.100 0.114 0.000 1.174 279 T CB 0.473 69.404 68.868 0.105 0.000 0.929 279 T HN 0.343 nan 8.240 nan 0.000 0.532 280 P HA 0.360 nan 4.420 nan 0.000 0.281 280 P C 0.902 178.106 177.300 -0.160 0.000 1.264 280 P CA -0.733 62.321 63.100 -0.076 0.000 0.824 280 P CB 0.963 32.654 31.700 -0.015 0.000 1.092 281 I N -0.756 119.631 120.570 -0.304 0.000 2.202 281 I HA -0.098 3.678 4.170 -0.656 0.000 0.242 281 I C 1.512 177.480 176.117 -0.247 0.000 1.091 281 I CA 1.580 62.731 61.300 -0.249 0.000 1.368 281 I CB -1.344 36.491 38.000 -0.276 0.000 1.058 281 I HN 0.334 nan 8.210 nan 0.000 0.410 282 S N 0.700 116.140 115.700 -0.434 0.000 2.513 282 S HA 0.396 4.472 4.470 -0.656 0.000 0.276 282 S C 1.326 175.870 174.600 -0.093 0.000 1.254 282 S CA -0.103 57.938 58.200 -0.265 0.000 1.053 282 S CB 1.444 64.440 63.200 -0.341 0.000 0.958 282 S HN 0.422 nan 8.310 nan 0.000 0.491 283 G N 2.595 111.382 108.800 -0.022 0.000 2.470 283 G HA2 -0.180 3.386 3.960 -0.656 0.000 0.220 283 G HA3 -0.180 3.386 3.960 -0.656 0.000 0.220 283 G C 1.491 176.437 174.900 0.076 0.000 1.121 283 G CA 0.896 46.011 45.100 0.025 0.000 0.766 283 G HN 0.961 nan 8.290 nan 0.000 0.553 284 S N -0.942 114.832 115.700 0.124 0.000 2.507 284 S HA -0.071 4.005 4.470 -0.656 0.000 0.235 284 S C 1.621 176.369 174.600 0.246 0.000 0.988 284 S CA 0.560 58.854 58.200 0.155 0.000 0.944 284 S CB -0.335 62.966 63.200 0.169 0.000 0.762 284 S HN 0.481 nan 8.310 nan 0.000 0.526 285 W N 1.631 122.912 121.300 -0.032 0.000 3.197 285 W HA 0.450 4.715 4.660 -0.657 0.000 0.274 285 W C 0.133 176.637 176.519 -0.025 0.000 1.297 285 W CA -1.360 55.971 57.345 -0.024 0.000 1.662 285 W CB -0.594 28.869 29.460 0.005 0.000 1.106 285 W HN -0.009 nan 8.180 nan 0.000 0.663 286 V N 2.212 122.229 119.914 0.171 0.000 2.446 286 V HA 0.075 3.801 4.120 -0.656 0.000 0.276 286 V C 1.341 177.449 176.094 0.024 0.000 1.030 286 V CA 0.767 63.137 62.300 0.117 0.000 1.033 286 V CB 0.486 32.369 31.823 0.100 0.000 0.993 286 V HN 0.259 nan 8.190 nan 0.000 0.477 287 S N 2.499 118.234 115.700 0.059 0.000 3.490 287 S HA -0.179 3.897 4.470 -0.656 0.000 0.301 287 S C 0.156 174.677 174.600 -0.132 0.000 1.233 287 S CA 0.806 59.003 58.200 -0.005 0.000 0.914 287 S CB -1.265 61.988 63.200 0.088 0.000 1.047 287 S HN 0.853 nan 8.310 nan 0.000 0.602 288 C N 0.860 120.091 119.300 -0.116 0.000 2.668 288 C HA 1.017 5.083 4.460 -0.656 0.000 0.355 288 C C -0.054 174.864 174.990 -0.121 0.000 1.277 288 C CA -0.434 58.455 59.018 -0.215 0.000 1.787 288 C CB 1.152 28.761 27.740 -0.218 0.000 2.233 288 C HN 0.762 nan 8.230 nan 0.000 0.495 289 F N -0.652 119.143 119.950 -0.258 0.000 2.686 289 F HA 0.859 4.990 4.527 -0.661 0.000 0.311 289 F C -0.551 175.081 175.800 -0.280 0.000 1.128 289 F CA -0.872 56.987 58.000 -0.235 0.000 0.946 289 F CB 0.882 39.788 39.000 -0.157 0.000 1.336 289 F HN 0.728 nan 8.300 nan 0.000 0.457 290 A N 1.174 124.020 122.820 0.042 0.000 2.413 290 A HA 1.030 4.956 4.320 -0.656 0.000 0.307 290 A C -1.200 176.423 177.584 0.065 0.000 1.087 290 A CA -0.338 51.671 52.037 -0.047 0.000 0.750 290 A CB 1.352 20.265 19.000 -0.144 0.000 1.296 290 A HN 2.056 nan 8.150 nan 0.000 0.423 291 A N 0.356 123.192 122.820 0.028 0.000 2.610 291 A HA 0.710 4.636 4.320 -0.656 0.000 0.291 291 A C -1.230 176.388 177.584 0.057 0.000 1.086 291 A CA -0.551 51.524 52.037 0.064 0.000 0.677 291 A CB 0.952 20.043 19.000 0.152 0.000 1.278 291 A HN 0.661 nan 8.150 nan 0.000 0.414 292 E N 0.720 120.947 120.200 0.045 0.000 2.194 292 E HA 0.496 4.452 4.350 -0.656 0.000 0.284 292 E C -0.308 176.300 176.600 0.014 0.000 1.035 292 E CA -0.021 56.392 56.400 0.022 0.000 0.836 292 E CB 1.609 31.306 29.700 -0.006 0.000 1.070 292 E HN 0.764 nan 8.360 nan 0.000 0.401 293 A N 2.643 125.440 122.820 -0.038 0.000 2.288 293 A HA 0.668 4.594 4.320 -0.656 0.000 0.320 293 A C -0.512 176.792 177.584 -0.465 0.000 1.217 293 A CA -0.507 51.364 52.037 -0.277 0.000 0.840 293 A CB 1.098 19.904 19.000 -0.322 0.000 1.179 293 A HN 0.526 nan 8.150 nan 0.000 0.504 294 A N 2.426 124.950 122.820 -0.494 0.000 2.304 294 A HA 0.691 4.617 4.320 -0.656 0.000 0.314 294 A C -1.353 176.029 177.584 -0.337 0.000 1.187 294 A CA -0.368 51.481 52.037 -0.314 0.000 0.810 294 A CB 0.386 19.299 19.000 -0.144 0.000 1.183 294 A HN 0.708 nan 8.150 nan 0.000 0.487 295 Y N 1.199 121.500 120.300 0.002 0.000 2.328 295 Y HA 0.562 4.717 4.550 -0.658 0.000 0.337 295 Y C 0.227 176.163 175.900 0.059 0.000 1.008 295 Y CA -0.293 57.830 58.100 0.038 0.000 1.129 295 Y CB 1.691 40.210 38.460 0.098 0.000 1.185 295 Y HN 0.721 nan 8.280 nan 0.000 0.476 296 E N 2.135 122.465 120.200 0.217 0.000 2.293 296 E HA 0.339 4.295 4.350 -0.656 0.000 0.270 296 E C -1.572 175.145 176.600 0.194 0.000 0.879 296 E CA -0.930 55.578 56.400 0.180 0.000 0.756 296 E CB 2.018 31.785 29.700 0.112 0.000 1.208 296 E HN 0.433 nan 8.360 nan 0.000 0.428 297 F N 2.208 122.204 119.950 0.077 0.000 2.471 297 F HA 0.188 4.322 4.527 -0.654 0.000 0.353 297 F C -0.153 175.674 175.800 0.046 0.000 1.113 297 F CA 0.345 58.379 58.000 0.057 0.000 1.262 297 F CB 0.599 39.620 39.000 0.036 0.000 1.146 297 F HN 0.224 nan 8.300 nan 0.000 0.578 298 Q N 4.907 124.224 119.800 -0.804 0.000 2.414 298 Q HA 0.116 4.063 4.340 -0.656 0.000 0.256 298 Q C -0.497 175.047 176.000 -0.760 0.000 0.974 298 Q CA -0.644 54.868 55.803 -0.484 0.000 0.723 298 Q CB 1.678 30.246 28.738 -0.282 0.000 1.281 298 Q HN 0.754 nan 8.270 nan 0.000 0.470 299 S N 0.678 116.155 115.700 -0.371 0.000 2.810 299 S HA 0.039 4.115 4.470 -0.656 0.000 0.329 299 S C 1.348 175.863 174.600 -0.140 0.000 1.231 299 S CA 1.972 60.126 58.200 -0.076 0.000 1.042 299 S CB -0.171 63.097 63.200 0.114 0.000 0.756 299 S HN 0.989 nan 8.310 nan 0.000 0.504 300 G N 3.716 112.476 108.800 -0.066 0.000 2.199 300 G HA2 -0.255 3.311 3.960 -0.656 0.000 0.254 300 G HA3 -0.255 3.311 3.960 -0.656 0.000 0.254 300 G C 0.728 175.579 174.900 -0.082 0.000 0.982 300 G CA 0.737 45.813 45.100 -0.039 0.000 0.632 300 G HN 0.771 nan 8.290 nan 0.000 0.529 301 T N -0.499 113.943 114.554 -0.186 0.000 2.987 301 T HA 0.523 4.479 4.350 -0.656 0.000 0.248 301 T C 1.575 176.195 174.700 -0.133 0.000 0.997 301 T CA 1.891 63.906 62.100 -0.142 0.000 1.013 301 T CB 0.588 69.368 68.868 -0.147 0.000 1.077 301 T HN 2.160 nan 8.240 nan 0.000 0.483 302 G N 1.684 110.313 108.800 -0.285 0.000 2.548 302 G HA2 -0.124 3.442 3.960 -0.656 0.000 0.208 302 G HA3 -0.124 3.442 3.960 -0.656 0.000 0.208 302 G C -1.245 173.540 174.900 -0.192 0.000 1.308 302 G CA -0.893 44.130 45.100 -0.128 0.000 0.924 302 G HN 0.245 nan 8.290 nan 0.000 0.540 303 E N -0.113 120.125 120.200 0.063 0.000 2.324 303 E HA 0.390 4.346 4.350 -0.656 0.000 0.271 303 E C 0.007 176.715 176.600 0.180 0.000 1.028 303 E CA -0.080 56.404 56.400 0.140 0.000 0.890 303 E CB 1.704 31.518 29.700 0.191 0.000 1.004 303 E HN 0.487 nan 8.360 nan 0.000 0.431 304 V N 2.406 122.409 119.914 0.148 0.000 2.398 304 V HA 0.406 4.132 4.120 -0.656 0.000 0.286 304 V C 0.177 176.354 176.094 0.138 0.000 1.026 304 V CA -0.738 61.653 62.300 0.151 0.000 0.868 304 V CB 1.442 33.299 31.823 0.058 0.000 0.982 304 V HN 0.715 nan 8.190 nan 0.000 0.443 305 A N 3.565 126.381 122.820 -0.007 0.000 2.301 305 A HA 0.729 4.655 4.320 -0.656 0.000 0.312 305 A C 0.218 177.416 177.584 -0.643 0.000 1.182 305 A CA -0.368 51.385 52.037 -0.474 0.000 0.826 305 A CB 0.680 19.043 19.000 -1.063 0.000 1.134 305 A HN 0.718 nan 8.150 nan 0.000 0.501 306 T N 2.622 116.839 114.554 -0.561 0.000 2.767 306 T HA 0.499 4.455 4.350 -0.656 0.000 0.288 306 T C -0.820 173.490 174.700 -0.649 0.000 0.963 306 T CA 0.406 62.173 62.100 -0.555 0.000 1.019 306 T CB -0.161 68.562 68.868 -0.242 0.000 0.923 306 T HN 0.362 nan 8.240 nan 0.000 0.468 307 F N 1.978 121.666 119.950 -0.436 0.000 2.375 307 F HA 0.303 4.433 4.527 -0.660 0.000 0.361 307 F C 0.895 176.504 175.800 -0.318 0.000 1.117 307 F CA -0.989 56.818 58.000 -0.321 0.000 1.037 307 F CB 1.443 40.277 39.000 -0.277 0.000 1.192 307 F HN 0.350 nan 8.300 nan 0.000 0.452 308 T N 5.652 120.182 114.554 -0.040 0.000 2.811 308 T HA 0.370 4.326 4.350 -0.656 0.000 0.309 308 T C 0.229 174.911 174.700 -0.031 0.000 1.005 308 T CA -0.483 61.576 62.100 -0.069 0.000 0.955 308 T CB 0.080 68.913 68.868 -0.058 0.000 0.970 308 T HN 0.306 nan 8.240 nan 0.000 0.496 309 L N 4.739 125.918 121.223 -0.073 0.000 2.461 309 L HA 0.456 4.402 4.340 -0.656 0.000 0.272 309 L C 0.597 177.464 176.870 -0.004 0.000 1.197 309 L CA -0.211 54.566 54.840 -0.104 0.000 0.836 309 L CB 0.201 42.075 42.059 -0.308 0.000 1.105 309 L HN 0.608 nan 8.230 nan 0.000 0.477 310 I N -2.127 118.443 120.570 0.000 0.000 3.108 310 I HA 0.531 4.307 4.170 -0.656 0.000 0.312 310 I C -0.473 175.652 176.117 0.013 0.000 1.095 310 I CA -1.103 60.224 61.300 0.045 0.000 1.000 310 I CB 1.851 39.859 38.000 0.014 0.000 1.229 310 I HN 0.378 nan 8.210 nan 0.000 0.454 311 E N 1.624 121.850 120.200 0.044 0.000 2.373 311 E HA 0.124 4.081 4.350 -0.656 0.000 0.263 311 E C 0.089 176.570 176.600 -0.197 0.000 1.073 311 E CA -0.175 56.222 56.400 -0.005 0.000 0.894 311 E CB 1.237 31.013 29.700 0.127 0.000 1.008 311 E HN 0.640 nan 8.360 nan 0.000 0.420 312 Q N 0.648 120.129 119.800 -0.531 0.000 2.364 312 Q HA -0.152 3.794 4.340 -0.656 0.000 0.207 312 Q C 0.719 176.335 176.000 -0.639 0.000 0.970 312 Q CA 1.160 56.473 55.803 -0.817 0.000 0.888 312 Q CB 0.083 27.927 28.738 -1.491 0.000 0.951 312 Q HN 0.427 nan 8.270 nan 0.000 0.469 313 D N -1.437 118.752 120.400 -0.353 0.000 2.349 313 D HA 0.028 4.274 4.640 -0.656 0.000 0.224 313 D C 1.158 177.456 176.300 -0.004 0.000 1.029 313 D CA 0.825 54.831 54.000 0.011 0.000 0.879 313 D CB 0.084 41.055 40.800 0.284 0.000 0.906 313 D HN 0.239 nan 8.370 nan 0.000 0.528 314 G N 0.095 108.861 108.800 -0.056 0.000 2.217 314 G HA2 -0.297 3.269 3.960 -0.656 0.000 0.246 314 G HA3 -0.297 3.269 3.960 -0.656 0.000 0.246 314 G C 0.500 175.403 174.900 0.005 0.000 0.990 314 G CA 0.347 45.431 45.100 -0.028 0.000 0.627 314 G HN 0.846 nan 8.290 nan 0.000 0.522 315 S N 0.547 116.267 115.700 0.032 0.000 2.589 315 S HA 0.679 4.755 4.470 -0.656 0.000 0.265 315 S C 0.828 175.456 174.600 0.046 0.000 1.342 315 S CA 0.586 58.812 58.200 0.044 0.000 1.005 315 S CB 1.564 64.803 63.200 0.066 0.000 0.909 315 S HN 1.974 nan 8.310 nan 0.000 0.555 316 A N 1.509 124.349 122.820 0.033 0.000 2.511 316 A HA 0.323 4.249 4.320 -0.656 0.000 0.242 316 A C -0.382 177.237 177.584 0.059 0.000 1.069 316 A CA -0.301 51.754 52.037 0.029 0.000 0.763 316 A CB -0.513 18.482 19.000 -0.009 0.000 1.001 316 A HN 0.946 nan 8.150 nan 0.000 0.498 317 Y N 3.157 123.428 120.300 -0.047 0.000 2.365 317 Y HA 0.481 4.639 4.550 -0.654 0.000 0.340 317 Y C -0.559 175.285 175.900 -0.093 0.000 1.016 317 Y CA -0.489 57.572 58.100 -0.064 0.000 1.196 317 Y CB 0.906 39.317 38.460 -0.082 0.000 1.167 317 Y HN 0.399 nan 8.280 nan 0.000 0.509 318 V N 9.045 128.452 119.914 -0.846 0.000 2.409 318 V HA 0.349 4.075 4.120 -0.656 0.000 0.291 318 V C -2.209 173.197 176.094 -1.146 0.000 1.020 318 V CA -2.283 59.542 62.300 -0.791 0.000 0.848 318 V CB 1.384 32.981 31.823 -0.376 0.000 0.990 318 V HN 0.760 nan 8.190 nan 0.000 0.430 319 P HA 0.185 nan 4.420 nan 0.000 0.258 319 P C 0.401 177.401 177.300 -0.500 0.000 1.172 319 P CA 0.827 63.352 63.100 -0.959 0.000 0.762 319 P CB 0.545 31.714 31.700 -0.886 0.000 0.764 320 G N 2.019 110.675 108.800 -0.240 0.000 3.310 320 G HA2 0.180 3.747 3.960 -0.656 0.000 0.174 320 G HA3 0.180 3.747 3.960 -0.656 0.000 0.174 320 G C -0.640 174.357 174.900 0.161 0.000 1.097 320 G CA -0.341 44.748 45.100 -0.018 0.000 0.795 320 G HN 0.273 nan 8.290 nan 0.000 0.670 321 D N 1.120 121.580 120.400 0.099 0.000 2.587 321 D HA 0.275 4.521 4.640 -0.656 0.000 0.233 321 D C 0.634 176.975 176.300 0.069 0.000 1.213 321 D CA -0.062 53.985 54.000 0.078 0.000 0.827 321 D CB 0.186 41.006 40.800 0.032 0.000 1.006 321 D HN 0.495 nan 8.370 nan 0.000 0.490 322 R N -2.079 118.496 120.500 0.125 0.000 2.733 322 R HA 0.704 4.650 4.340 -0.656 0.000 0.272 322 R C -0.241 176.127 176.300 0.115 0.000 1.029 322 R CA -0.884 55.258 56.100 0.071 0.000 0.888 322 R CB 0.483 30.824 30.300 0.068 0.000 1.251 322 R HN -0.217 nan 8.270 nan 0.000 0.464 323 A N 0.206 122.965 122.820 -0.103 0.000 2.167 323 A HA 0.508 4.434 4.320 -0.656 0.000 0.214 323 A C 0.698 178.192 177.584 -0.150 0.000 1.151 323 A CA 1.195 53.029 52.037 -0.339 0.000 0.735 323 A CB -0.270 18.067 19.000 -1.105 0.000 0.802 323 A HN 1.031 nan 8.150 nan 0.000 0.467 324 A N -1.974 120.814 122.820 -0.053 0.000 2.490 324 A HA 0.589 4.515 4.320 -0.656 0.000 0.292 324 A C -3.241 174.212 177.584 -0.219 0.000 1.047 324 A CA -1.136 50.764 52.037 -0.228 0.000 0.632 324 A CB -0.256 18.560 19.000 -0.307 0.000 1.323 324 A HN -0.060 nan 8.150 nan 0.000 0.448 325 P HA 0.281 nan 4.420 nan 0.000 0.266 325 P C -0.420 176.944 177.300 0.107 0.000 1.193 325 P CA 0.096 63.063 63.100 -0.222 0.000 0.770 325 P CB 0.108 31.628 31.700 -0.300 0.000 0.836 326 L N 2.058 123.419 121.223 0.230 0.000 2.678 326 L HA -0.040 3.906 4.340 -0.656 0.000 0.285 326 L C 1.817 178.911 176.870 0.373 0.000 1.233 326 L CA 1.042 56.078 54.840 0.326 0.000 0.920 326 L CB -1.246 41.070 42.059 0.429 0.000 1.176 326 L HN 0.851 nan 8.230 nan 0.000 0.495 327 G N 2.090 111.078 108.800 0.314 0.000 2.179 327 G HA2 -0.369 3.198 3.960 -0.656 0.000 0.260 327 G HA3 -0.369 3.198 3.960 -0.656 0.000 0.260 327 G C 0.131 175.169 174.900 0.230 0.000 0.977 327 G CA 0.043 45.314 45.100 0.285 0.000 0.641 327 G HN 0.671 nan 8.290 nan 0.000 0.533 328 Y N 2.562 122.937 120.300 0.126 0.000 2.811 328 Y HA 0.374 4.530 4.550 -0.656 0.000 0.334 328 Y C -1.557 174.400 175.900 0.096 0.000 1.247 328 Y CA -0.447 57.709 58.100 0.093 0.000 1.526 328 Y CB 0.541 39.028 38.460 0.045 0.000 1.284 328 Y HN 0.138 nan 8.280 nan 0.000 0.586 329 P HA -0.046 nan 4.420 nan 0.000 0.265 329 P C -0.767 176.403 177.300 -0.217 0.000 1.187 329 P CA 0.487 63.311 63.100 -0.459 0.000 0.766 329 P CB 0.475 31.625 31.700 -0.917 0.000 0.820 330 D N 2.211 122.558 120.400 -0.089 0.000 2.696 330 D HA 0.163 4.409 4.640 -0.656 0.000 0.269 330 D C -0.402 176.047 176.300 0.248 0.000 1.319 330 D CA -0.362 53.774 54.000 0.227 0.000 0.826 330 D CB -0.674 40.383 40.800 0.429 0.000 1.086 330 D HN 0.265 nan 8.370 nan 0.000 0.481 331 F N -1.469 118.597 119.950 0.193 0.000 2.675 331 F HA 0.832 4.959 4.527 -0.667 0.000 0.324 331 F C -0.325 175.511 175.800 0.060 0.000 1.106 331 F CA -1.284 56.800 58.000 0.139 0.000 0.970 331 F CB 0.860 40.026 39.000 0.276 0.000 1.385 331 F HN -0.230 nan 8.300 nan 0.000 0.489 332 S N -0.812 115.027 115.700 0.232 0.000 2.739 332 S HA 0.977 5.053 4.470 -0.656 0.000 0.306 332 S C -0.015 174.738 174.600 0.256 0.000 1.115 332 S CA -0.275 58.009 58.200 0.140 0.000 0.985 332 S CB 1.326 64.541 63.200 0.025 0.000 1.133 332 S HN 1.685 nan 8.310 nan 0.000 0.541 333 G N 0.299 109.219 108.800 0.199 0.000 2.298 333 G HA2 0.093 3.659 3.960 -0.656 0.000 0.309 333 G HA3 0.093 3.659 3.960 -0.656 0.000 0.309 333 G C -1.684 173.380 174.900 0.272 0.000 1.279 333 G CA -0.813 44.426 45.100 0.231 0.000 1.042 333 G HN 0.743 nan 8.290 nan 0.000 0.480 334 Q N -0.170 119.833 119.800 0.339 0.000 2.368 334 Q HA 0.647 4.593 4.340 -0.656 0.000 0.263 334 Q C -1.114 175.088 176.000 0.336 0.000 1.009 334 Q CA -0.811 55.185 55.803 0.322 0.000 0.818 334 Q CB 1.329 30.275 28.738 0.347 0.000 1.239 334 Q HN 0.722 nan 8.270 nan 0.000 0.464 335 L N 3.611 125.018 121.223 0.307 0.000 2.275 335 L HA 0.372 4.318 4.340 -0.656 0.000 0.288 335 L C -0.558 176.477 176.870 0.275 0.000 1.046 335 L CA 0.084 55.125 54.840 0.334 0.000 0.805 335 L CB 1.609 43.864 42.059 0.326 0.000 1.193 335 L HN 0.658 nan 8.230 nan 0.000 0.426 336 E N 5.590 125.949 120.200 0.266 0.000 2.194 336 E HA 0.352 4.308 4.350 -0.656 0.000 0.284 336 E C -0.931 175.783 176.600 0.190 0.000 1.035 336 E CA -0.436 56.095 56.400 0.217 0.000 0.836 336 E CB 0.706 30.519 29.700 0.188 0.000 1.070 336 E HN 0.629 nan 8.360 nan 0.000 0.401 337 I N 0.799 121.479 120.570 0.183 0.000 2.530 337 I HA 0.529 4.305 4.170 -0.656 0.000 0.297 337 I C -0.477 175.707 176.117 0.112 0.000 1.011 337 I CA -0.911 60.444 61.300 0.091 0.000 1.107 337 I CB 1.919 39.939 38.000 0.035 0.000 1.285 337 I HN 0.358 nan 8.210 nan 0.000 0.436 338 E N 4.319 124.531 120.200 0.020 0.000 2.151 338 E HA 0.547 4.503 4.350 -0.656 0.000 0.275 338 E C -1.594 175.010 176.600 0.006 0.000 0.936 338 E CA -0.776 55.652 56.400 0.047 0.000 0.777 338 E CB 2.154 31.859 29.700 0.008 0.000 1.108 338 E HN 0.595 nan 8.360 nan 0.000 0.401 339 V N 5.090 125.081 119.914 0.128 0.000 2.378 339 V HA 0.286 4.012 4.120 -0.656 0.000 0.288 339 V C -0.318 175.850 176.094 0.123 0.000 1.016 339 V CA -0.511 61.854 62.300 0.109 0.000 0.840 339 V CB 1.480 33.514 31.823 0.353 0.000 0.994 339 V HN 0.698 nan 8.190 nan 0.000 0.431 340 Q N 2.482 122.300 119.800 0.030 0.000 2.413 340 Q HA 0.477 4.423 4.340 -0.656 0.000 0.276 340 Q C -0.442 175.583 176.000 0.042 0.000 1.099 340 Q CA -0.659 55.170 55.803 0.042 0.000 0.814 340 Q CB 2.248 30.986 28.738 0.000 0.000 1.379 340 Q HN 0.731 nan 8.270 nan 0.000 0.436 341 T N 2.783 117.375 114.554 0.063 0.000 2.923 341 T HA -0.056 3.900 4.350 -0.656 0.000 0.304 341 T C -0.125 174.585 174.700 0.016 0.000 1.044 341 T CA 0.394 62.527 62.100 0.054 0.000 1.141 341 T CB 0.069 68.967 68.868 0.050 0.000 1.023 341 T HN 0.576 nan 8.240 nan 0.000 0.533 342 E N 1.426 121.630 120.200 0.007 0.000 2.398 342 E HA 0.247 4.203 4.350 -0.656 0.000 0.263 342 E C -0.096 176.499 176.600 -0.009 0.000 1.046 342 E CA -0.827 55.563 56.400 -0.017 0.000 0.908 342 E CB 0.253 29.939 29.700 -0.023 0.000 0.963 342 E HN 0.579 nan 8.360 nan 0.000 0.431 343 T N 0.876 115.420 114.554 -0.017 0.000 2.753 343 T HA 0.276 4.232 4.350 -0.656 0.000 0.297 343 T C 0.264 174.960 174.700 -0.006 0.000 0.981 343 T CA -0.760 61.335 62.100 -0.009 0.000 0.956 343 T CB 1.471 70.332 68.868 -0.011 0.000 0.936 343 T HN 0.497 nan 8.240 nan 0.000 0.463 344 T N 2.425 116.979 114.554 0.000 0.000 3.019 344 T HA 0.271 4.227 4.350 -0.656 0.000 0.247 344 T C 0.247 174.950 174.700 0.006 0.000 0.992 344 T CA 0.189 62.291 62.100 0.003 0.000 1.036 344 T CB 0.130 69.001 68.868 0.005 0.000 1.063 344 T HN 0.880 nan 8.240 nan 0.000 0.476 345 K N 0.053 120.457 120.400 0.006 0.000 2.615 345 K HA 0.470 4.396 4.320 -0.656 0.000 0.291 345 K C -1.470 175.134 176.600 0.006 0.000 1.017 345 K CA -0.870 55.421 56.287 0.007 0.000 0.882 345 K CB 0.665 33.170 32.500 0.007 0.000 1.522 345 K HN -0.283 nan 8.250 nan 0.000 0.412 346 T N 0.778 115.336 114.554 0.006 0.000 2.834 346 T HA 0.384 4.340 4.350 -0.656 0.000 0.298 346 T C 1.123 175.827 174.700 0.006 0.000 0.966 346 T CA 1.426 63.530 62.100 0.006 0.000 1.141 346 T CB 0.498 69.369 68.868 0.006 0.000 0.905 346 T HN 0.973 nan 8.240 nan 0.000 0.535 347 G N 3.534 112.338 108.800 0.006 0.000 2.194 347 G HA2 -0.201 3.366 3.960 -0.656 0.000 0.236 347 G HA3 -0.201 3.366 3.960 -0.656 0.000 0.236 347 G C -0.112 174.792 174.900 0.008 0.000 0.987 347 G CA -0.414 44.690 45.100 0.007 0.000 0.635 347 G HN 0.695 nan 8.290 nan 0.000 0.520 348 D N 1.589 121.994 120.400 0.009 0.000 2.658 348 D HA 0.159 4.405 4.640 -0.656 0.000 0.230 348 D C 0.880 177.187 176.300 0.011 0.000 1.118 348 D CA 0.612 54.619 54.000 0.011 0.000 0.848 348 D CB 0.579 41.385 40.800 0.011 0.000 1.160 348 D HN 0.172 nan 8.370 nan 0.000 0.497 349 K N 2.609 123.017 120.400 0.014 0.000 2.416 349 K HA 0.164 4.090 4.320 -0.656 0.000 0.283 349 K C -0.193 176.418 176.600 0.019 0.000 1.037 349 K CA -0.115 56.181 56.287 0.015 0.000 0.995 349 K CB 0.447 32.956 32.500 0.016 0.000 0.938 349 K HN 0.390 nan 8.250 nan 0.000 0.475 350 L N 4.720 125.952 121.223 0.016 0.000 2.313 350 L HA 0.380 4.326 4.340 -0.656 0.000 0.283 350 L C 0.170 177.053 176.870 0.022 0.000 1.013 350 L CA -0.658 54.194 54.840 0.020 0.000 0.816 350 L CB 1.510 43.577 42.059 0.013 0.000 1.236 350 L HN 0.377 nan 8.230 nan 0.000 0.419 351 K N 2.342 122.763 120.400 0.035 0.000 2.166 351 K HA 0.767 4.693 4.320 -0.656 0.000 0.245 351 K C -1.277 175.351 176.600 0.047 0.000 0.967 351 K CA -0.828 55.478 56.287 0.031 0.000 0.863 351 K CB 3.049 35.567 32.500 0.029 0.000 1.107 351 K HN 0.242 nan 8.250 nan 0.000 0.436 352 V N 1.123 121.056 119.914 0.031 0.000 2.777 352 V HA 0.503 4.230 4.120 -0.656 0.000 0.306 352 V C -1.777 174.326 176.094 0.014 0.000 1.112 352 V CA -0.126 62.200 62.300 0.042 0.000 0.917 352 V CB 2.225 34.060 31.823 0.019 0.000 1.018 352 V HN 0.877 nan 8.190 nan 0.000 0.426 353 T N 3.739 118.323 114.554 0.050 0.000 2.933 353 T HA 0.481 4.437 4.350 -0.656 0.000 0.305 353 T C -0.505 174.168 174.700 -0.045 0.000 1.092 353 T CA -0.548 61.497 62.100 -0.092 0.000 1.008 353 T CB 1.763 70.521 68.868 -0.183 0.000 1.102 353 T HN 0.676 nan 8.240 nan 0.000 0.469 354 T N 2.888 117.349 114.554 -0.155 0.000 2.845 354 T HA 0.693 4.650 4.350 -0.656 0.000 0.288 354 T C -0.794 173.803 174.700 -0.171 0.000 0.980 354 T CA -0.202 61.877 62.100 -0.035 0.000 1.071 354 T CB 0.126 68.987 68.868 -0.010 0.000 0.941 354 T HN 0.382 nan 8.240 nan 0.000 0.487 355 F N 0.584 120.615 119.950 0.134 0.000 2.640 355 F HA 0.484 4.614 4.527 -0.661 0.000 0.324 355 F C 0.373 176.265 175.800 0.153 0.000 1.077 355 F CA -1.242 56.859 58.000 0.167 0.000 0.965 355 F CB 1.817 40.980 39.000 0.272 0.000 1.351 355 F HN 0.433 nan 8.300 nan 0.000 0.487 356 E N 1.994 122.413 120.200 0.366 0.000 2.171 356 E HA 0.535 4.491 4.350 -0.656 0.000 0.271 356 E C -1.070 175.699 176.600 0.282 0.000 0.916 356 E CA -0.849 55.708 56.400 0.261 0.000 0.774 356 E CB 2.763 32.558 29.700 0.159 0.000 1.128 356 E HN 0.530 nan 8.360 nan 0.000 0.403 357 M N 3.123 122.880 119.600 0.260 0.000 2.326 357 M HA 0.421 4.508 4.480 -0.656 0.000 0.306 357 M C -1.843 174.578 176.300 0.201 0.000 1.054 357 M CA -0.959 54.487 55.300 0.244 0.000 0.922 357 M CB 1.182 33.947 32.600 0.276 0.000 1.632 357 M HN 0.461 nan 8.290 nan 0.000 0.436 358 I N 5.261 125.935 120.570 0.173 0.000 2.325 358 I HA 0.163 3.939 4.170 -0.656 0.000 0.291 358 I C 0.549 176.741 176.117 0.124 0.000 1.019 358 I CA 0.113 61.502 61.300 0.149 0.000 1.302 358 I CB 1.299 39.372 38.000 0.122 0.000 1.401 358 I HN 0.852 nan 8.210 nan 0.000 0.485 359 L N 4.892 126.180 121.223 0.108 0.000 2.162 359 L HA 0.200 4.146 4.340 -0.656 0.000 0.205 359 L C 1.672 178.547 176.870 0.008 0.000 1.086 359 L CA 0.397 55.265 54.840 0.047 0.000 0.778 359 L CB -0.546 41.512 42.059 -0.001 0.000 0.928 359 L HN 0.785 nan 8.230 nan 0.000 0.446 360 G N 0.245 109.061 108.800 0.027 0.000 2.516 360 G HA2 0.229 3.795 3.960 -0.656 0.000 0.276 360 G HA3 0.229 3.795 3.960 -0.656 0.000 0.276 360 G C -2.413 172.490 174.900 0.004 0.000 1.390 360 G CA -0.635 44.464 45.100 -0.001 0.000 1.050 360 G HN -0.048 nan 8.290 nan 0.000 0.519 361 P HA 0.326 nan 4.420 nan 0.000 0.292 361 P C -0.662 176.648 177.300 0.016 0.000 1.326 361 P CA 0.038 63.142 63.100 0.006 0.000 0.787 361 P CB 1.306 33.007 31.700 0.002 0.000 0.903 362 T N 1.347 115.913 114.554 0.020 0.000 2.742 362 T HA 0.412 4.368 4.350 -0.656 0.000 0.282 362 T C 0.866 175.571 174.700 0.008 0.000 1.025 362 T CA -0.207 61.904 62.100 0.019 0.000 1.020 362 T CB 1.257 70.144 68.868 0.032 0.000 1.317 362 T HN 0.119 nan 8.240 nan 0.000 0.538 363 T N 0.605 115.158 114.554 -0.000 0.000 2.975 363 T HA 0.164 4.120 4.350 -0.656 0.000 0.257 363 T C 0.995 175.692 174.700 -0.005 0.000 1.003 363 T CA 0.019 62.121 62.100 0.003 0.000 0.932 363 T CB 0.005 68.879 68.868 0.009 0.000 1.087 363 T HN 0.354 nan 8.240 nan 0.000 0.512 364 N N 0.474 119.165 118.700 -0.016 0.000 2.360 364 N HA 0.475 4.822 4.740 -0.656 0.000 0.211 364 N C 0.303 175.795 175.510 -0.030 0.000 1.147 364 N CA 0.302 53.339 53.050 -0.022 0.000 0.866 364 N CB 1.293 39.764 38.487 -0.027 0.000 1.206 364 N HN 0.369 nan 8.380 nan 0.000 0.478 365 A N -0.480 122.314 122.820 -0.043 0.000 3.201 365 A HA 0.554 4.480 4.320 -0.656 0.000 0.303 365 A C -1.997 175.560 177.584 -0.046 0.000 1.173 365 A CA -0.392 51.615 52.037 -0.050 0.000 0.621 365 A CB 1.074 20.014 19.000 -0.100 0.000 1.468 365 A HN -0.051 nan 8.150 nan 0.000 0.632 366 D N -0.155 120.212 120.400 -0.055 0.000 2.613 366 D HA 0.540 4.786 4.640 -0.656 0.000 0.230 366 D C -1.599 174.790 176.300 0.149 0.000 1.365 366 D CA 0.184 54.175 54.000 -0.015 0.000 0.976 366 D CB 1.657 42.361 40.800 -0.159 0.000 1.415 366 D HN 0.530 nan 8.370 nan 0.000 0.589 367 Q N 1.747 121.661 119.800 0.189 0.000 2.313 367 Q HA 0.673 4.620 4.340 -0.656 0.000 0.255 367 Q C -2.193 173.892 176.000 0.142 0.000 0.944 367 Q CA -0.572 55.366 55.803 0.224 0.000 0.881 367 Q CB 1.924 30.756 28.738 0.156 0.000 1.375 367 Q HN 0.416 nan 8.270 nan 0.000 0.422 368 A N 5.342 128.228 122.820 0.110 0.000 2.530 368 A HA 0.610 4.536 4.320 -0.656 0.000 0.279 368 A C -2.546 175.024 177.584 -0.023 0.000 1.109 368 A CA -1.103 50.981 52.037 0.079 0.000 0.763 368 A CB 1.327 20.395 19.000 0.112 0.000 1.257 368 A HN 0.613 nan 8.150 nan 0.000 0.424 369 P HA -0.053 nan 4.420 nan 0.000 0.224 369 P C 1.166 178.346 177.300 -0.201 0.000 1.159 369 P CA 0.868 63.745 63.100 -0.371 0.000 0.824 369 P CB 0.107 31.359 31.700 -0.747 0.000 0.833 370 Y N 1.719 121.976 120.300 -0.073 0.000 2.224 370 Y HA -0.142 4.014 4.550 -0.658 0.000 0.289 370 Y C 2.080 178.084 175.900 0.173 0.000 1.146 370 Y CA 1.667 59.794 58.100 0.045 0.000 1.182 370 Y CB -0.619 37.869 38.460 0.046 0.000 0.983 370 Y HN -0.145 nan 8.280 nan 0.000 0.524 371 Q N 0.097 119.944 119.800 0.079 0.000 2.451 371 Q HA 0.161 4.107 4.340 -0.656 0.000 0.206 371 Q C 1.561 177.586 176.000 0.042 0.000 0.947 371 Q CA 0.899 56.694 55.803 -0.012 0.000 0.937 371 Q CB 0.011 28.782 28.738 0.056 0.000 1.025 371 Q HN 0.705 nan 8.270 nan 0.000 0.511 372 G N 1.400 110.250 108.800 0.083 0.000 2.131 372 G HA2 -0.274 3.292 3.960 -0.656 0.000 0.223 372 G HA3 -0.274 3.292 3.960 -0.656 0.000 0.223 372 G C 0.067 174.908 174.900 -0.097 0.000 0.990 372 G CA 0.214 45.348 45.100 0.056 0.000 0.671 372 G HN 0.279 nan 8.290 nan 0.000 0.521 373 R N -0.381 120.031 120.500 -0.147 0.000 2.533 373 R HA 0.670 4.616 4.340 -0.656 0.000 0.288 373 R C -0.214 175.875 176.300 -0.352 0.000 1.039 373 R CA -0.108 55.840 56.100 -0.254 0.000 0.909 373 R CB 2.168 32.346 30.300 -0.203 0.000 1.195 373 R HN 0.814 nan 8.270 nan 0.000 0.438 374 V N 0.336 119.945 119.914 -0.508 0.000 3.160 374 V HA 0.780 4.507 4.120 -0.656 0.000 0.310 374 V C -1.321 174.363 176.094 -0.682 0.000 1.181 374 V CA -0.962 61.095 62.300 -0.406 0.000 1.047 374 V CB 2.132 33.851 31.823 -0.173 0.000 1.068 374 V HN 0.600 nan 8.190 nan 0.000 0.441 375 F N 0.353 120.321 119.950 0.030 0.000 2.576 375 F HA 0.988 5.120 4.527 -0.659 0.000 0.313 375 F C 0.328 176.162 175.800 0.056 0.000 1.078 375 F CA -0.085 57.894 58.000 -0.036 0.000 0.921 375 F CB 2.242 41.214 39.000 -0.047 0.000 1.232 375 F HN 1.012 nan 8.300 nan 0.000 0.459 376 A N 1.060 123.973 122.820 0.154 0.000 2.569 376 A HA 0.941 4.868 4.320 -0.656 0.000 0.290 376 A C -1.088 176.664 177.584 0.279 0.000 1.136 376 A CA -0.544 51.640 52.037 0.245 0.000 0.710 376 A CB 1.806 21.014 19.000 0.346 0.000 1.303 376 A HN 0.993 nan 8.150 nan 0.000 0.413 377 S N -1.149 114.808 115.700 0.428 0.000 2.579 377 S HA 0.734 4.810 4.470 -0.656 0.000 0.272 377 S C -1.432 173.401 174.600 0.388 0.000 1.141 377 S CA -0.492 57.975 58.200 0.447 0.000 0.843 377 S CB 1.205 64.523 63.200 0.197 0.000 1.122 377 S HN 2.050 nan 8.310 nan 0.000 0.468 378 V N 1.675 121.691 119.914 0.170 0.000 2.540 378 V HA 0.611 4.337 4.120 -0.656 0.000 0.302 378 V C -0.223 175.872 176.094 0.001 0.000 1.035 378 V CA -0.286 62.004 62.300 -0.017 0.000 0.873 378 V CB 1.668 33.338 31.823 -0.255 0.000 0.992 378 V HN 1.126 nan 8.190 nan 0.000 0.428 379 T N 6.304 120.861 114.554 0.004 0.000 2.871 379 T HA 0.509 4.465 4.350 -0.656 0.000 0.296 379 T C 0.047 174.762 174.700 0.025 0.000 0.998 379 T CA 0.656 62.763 62.100 0.012 0.000 1.162 379 T CB 0.503 69.374 68.868 0.005 0.000 0.947 379 T HN 1.309 nan 8.240 nan 0.000 0.536 380 A N 2.017 124.881 122.820 0.073 0.000 2.520 380 A HA 0.778 4.705 4.320 -0.656 0.000 0.298 380 A C 0.906 178.596 177.584 0.177 0.000 1.051 380 A CA -0.343 51.762 52.037 0.113 0.000 0.690 380 A CB 1.034 20.124 19.000 0.149 0.000 1.281 380 A HN 0.812 nan 8.150 nan 0.000 0.402 381 A N 0.940 123.827 122.820 0.112 0.000 1.929 381 A HA 0.486 4.412 4.320 -0.656 0.000 0.216 381 A C 1.309 178.950 177.584 0.096 0.000 1.176 381 A CA 2.147 54.246 52.037 0.104 0.000 0.628 381 A CB -0.356 18.669 19.000 0.042 0.000 0.816 381 A HN 2.240 nan 8.150 nan 0.000 0.444 382 A N -1.663 121.169 122.820 0.021 0.000 2.443 382 A HA 0.693 4.620 4.320 -0.656 0.000 0.278 382 A C 0.199 177.663 177.584 -0.199 0.000 1.252 382 A CA 0.172 52.091 52.037 -0.196 0.000 0.816 382 A CB 0.392 19.294 19.000 -0.164 0.000 1.369 382 A HN 0.343 nan 8.150 nan 0.000 0.446 383 S N -1.415 114.050 115.700 -0.391 0.000 2.669 383 S HA 0.736 4.812 4.470 -0.656 0.000 0.270 383 S C -0.386 174.175 174.600 -0.066 0.000 1.225 383 S CA -0.390 57.703 58.200 -0.180 0.000 0.991 383 S CB 0.115 63.148 63.200 -0.277 0.000 0.987 383 S HN 0.490 nan 8.310 nan 0.000 0.552 384 L N 1.015 122.231 121.223 -0.013 0.000 2.271 384 L HA 0.461 4.407 4.340 -0.656 0.000 0.265 384 L C 0.622 177.465 176.870 -0.046 0.000 1.013 384 L CA -0.863 53.951 54.840 -0.044 0.000 0.820 384 L CB 1.019 43.037 42.059 -0.069 0.000 1.352 384 L HN 0.735 nan 8.230 nan 0.000 0.443 385 D N -0.175 120.190 120.400 -0.058 0.000 2.392 385 D HA -0.049 4.198 4.640 -0.656 0.000 0.228 385 D C 0.332 176.607 176.300 -0.041 0.000 1.003 385 D CA 0.371 54.345 54.000 -0.043 0.000 0.917 385 D CB -0.504 40.274 40.800 -0.037 0.000 0.890 385 D HN 0.208 nan 8.370 nan 0.000 0.532 386 L N 0.977 122.149 121.223 -0.085 0.000 2.530 386 L HA 0.145 4.091 4.340 -0.656 0.000 0.273 386 L C -0.090 176.796 176.870 0.027 0.000 1.141 386 L CA -0.459 54.275 54.840 -0.177 0.000 0.905 386 L CB 0.842 42.550 42.059 -0.585 0.000 1.202 386 L HN -0.183 nan 8.230 nan 0.000 0.473 387 V N 2.824 122.788 119.914 0.084 0.000 2.407 387 V HA 0.150 3.876 4.120 -0.656 0.000 0.278 387 V C 0.243 176.514 176.094 0.295 0.000 1.037 387 V CA -0.884 61.516 62.300 0.167 0.000 0.900 387 V CB 1.237 33.117 31.823 0.095 0.000 0.983 387 V HN 0.604 nan 8.190 nan 0.000 0.459 388 D N 3.094 123.671 120.400 0.296 0.000 2.474 388 D HA 0.446 4.692 4.640 -0.656 0.000 0.232 388 D C 0.568 176.955 176.300 0.145 0.000 1.177 388 D CA 1.412 55.532 54.000 0.200 0.000 0.876 388 D CB 1.068 41.911 40.800 0.071 0.000 1.208 388 D HN 0.949 nan 8.370 nan 0.000 0.464 389 G N 0.079 108.937 108.800 0.096 0.000 2.317 389 G HA2 0.246 3.812 3.960 -0.656 0.000 0.293 389 G HA3 0.246 3.812 3.960 -0.656 0.000 0.293 389 G C -1.190 173.747 174.900 0.062 0.000 1.287 389 G CA -1.052 44.093 45.100 0.076 0.000 0.850 389 G HN 0.364 nan 8.290 nan 0.000 0.515 390 R N -0.450 120.079 120.500 0.049 0.000 2.389 390 R HA 0.545 4.491 4.340 -0.656 0.000 0.295 390 R C 0.288 176.611 176.300 0.039 0.000 1.075 390 R CA -0.150 55.969 56.100 0.032 0.000 1.005 390 R CB 1.259 31.567 30.300 0.014 0.000 0.987 390 R HN 0.814 nan 8.270 nan 0.000 0.452 391 V N 0.011 119.940 119.914 0.025 0.000 3.102 391 V HA 0.676 4.403 4.120 -0.656 0.000 0.312 391 V C -0.772 175.262 176.094 -0.100 0.000 1.135 391 V CA -1.228 61.074 62.300 0.003 0.000 1.022 391 V CB 2.160 34.028 31.823 0.076 0.000 1.056 391 V HN 0.793 nan 8.190 nan 0.000 0.436 392 R N 1.462 121.870 120.500 -0.154 0.000 2.599 392 R HA 0.863 4.809 4.340 -0.656 0.000 0.295 392 R C -0.818 175.250 176.300 -0.388 0.000 0.963 392 R CA -0.117 55.821 56.100 -0.269 0.000 0.883 392 R CB 1.977 32.150 30.300 -0.213 0.000 1.171 392 R HN 1.349 nan 8.270 nan 0.000 0.450 393 A N 4.163 126.574 122.820 -0.682 0.000 2.318 393 A HA 0.549 4.475 4.320 -0.656 0.000 0.317 393 A C -0.671 176.544 177.584 -0.614 0.000 1.159 393 A CA -0.674 50.880 52.037 -0.806 0.000 0.799 393 A CB 1.283 19.259 19.000 -1.705 0.000 1.194 393 A HN 0.601 nan 8.150 nan 0.000 0.479 394 V N 0.230 119.920 119.914 -0.373 0.000 2.769 394 V HA 0.855 4.581 4.120 -0.656 0.000 0.312 394 V C -2.819 173.136 176.094 -0.232 0.000 1.058 394 V CA -2.601 59.526 62.300 -0.288 0.000 0.952 394 V CB 1.850 33.547 31.823 -0.210 0.000 1.019 394 V HN 0.702 nan 8.190 nan 0.000 0.445 395 P HA 0.477 nan 4.420 nan 0.000 0.286 395 P C -0.444 176.805 177.300 -0.086 0.000 1.269 395 P CA -0.401 62.582 63.100 -0.195 0.000 0.787 395 P CB 1.813 33.204 31.700 -0.515 0.000 0.920 396 R N 1.430 121.990 120.500 0.099 0.000 2.140 396 R HA 0.195 4.141 4.340 -0.656 0.000 0.200 396 R C 1.033 177.496 176.300 0.272 0.000 1.069 396 R CA 0.697 56.884 56.100 0.145 0.000 1.088 396 R CB 0.007 30.372 30.300 0.108 0.000 1.012 396 R HN 0.697 nan 8.270 nan 0.000 0.500 397 S N -0.534 115.357 115.700 0.319 0.000 2.672 397 S HA 0.557 4.634 4.470 -0.656 0.000 0.271 397 S C -1.294 173.493 174.600 0.312 0.000 1.171 397 S CA -0.875 57.501 58.200 0.294 0.000 0.817 397 S CB 1.536 64.844 63.200 0.181 0.000 1.150 397 S HN 0.017 nan 8.310 nan 0.000 0.478 398 I N 0.784 121.473 120.570 0.198 0.000 2.769 398 I HA 0.786 4.562 4.170 -0.656 0.000 0.298 398 I C -2.077 174.178 176.117 0.230 0.000 1.128 398 I CA -0.758 60.672 61.300 0.218 0.000 1.031 398 I CB 2.212 40.237 38.000 0.042 0.000 1.235 398 I HN 0.866 nan 8.210 nan 0.000 0.423 399 Y N 6.262 126.647 120.300 0.142 0.000 2.354 399 Y HA 0.567 5.145 4.550 0.046 0.000 0.330 399 Y C 0.526 176.505 175.900 0.132 0.000 1.011 399 Y CA -0.216 57.951 58.100 0.112 0.000 1.099 399 Y CB 1.945 40.466 38.460 0.102 0.000 1.179 399 Y HN 0.930 nan 8.280 nan 0.000 0.442 400 G N 5.142 113.643 108.800 -0.497 0.000 2.272 400 G HA2 -0.353 3.213 3.960 -0.656 0.000 0.280 400 G HA3 -0.353 3.213 3.960 -0.656 0.000 0.280 400 G C -0.297 174.601 174.900 -0.003 0.000 1.067 400 G CA 0.163 45.084 45.100 -0.299 0.000 0.902 400 G HN 0.876 nan 8.290 nan 0.000 0.500 401 F N 1.012 120.905 119.950 -0.096 0.000 2.608 401 F HA 0.465 4.585 4.527 -0.678 0.000 0.380 401 F C 0.604 176.398 175.800 -0.010 0.000 1.083 401 F CA 0.225 58.204 58.000 -0.035 0.000 1.266 401 F CB 0.577 39.492 39.000 -0.141 0.000 1.076 401 F HN 0.396 nan 8.300 nan 0.000 0.574 402 Q N 4.852 124.273 119.800 -0.632 0.000 2.304 402 Q HA 0.144 4.090 4.340 -0.656 0.000 0.270 402 Q C -1.376 174.114 176.000 -0.850 0.000 1.035 402 Q CA -0.927 54.485 55.803 -0.651 0.000 0.781 402 Q CB 1.887 30.480 28.738 -0.241 0.000 1.261 402 Q HN 0.550 nan 8.270 nan 0.000 0.444 403 D N 2.236 122.156 120.400 -0.800 0.000 2.688 403 D HA 0.078 4.324 4.640 -0.656 0.000 0.228 403 D C -0.981 175.313 176.300 -0.011 0.000 1.116 403 D CA 0.526 54.330 54.000 -0.328 0.000 1.023 403 D CB 0.209 41.038 40.800 0.049 0.000 1.100 403 D HN 0.374 nan 8.370 nan 0.000 0.487 404 T N 1.326 115.869 114.554 -0.017 0.000 2.900 404 T HA 0.454 4.410 4.350 -0.656 0.000 0.295 404 T C 0.363 175.111 174.700 0.079 0.000 1.044 404 T CA -1.001 61.129 62.100 0.050 0.000 0.995 404 T CB 0.583 69.452 68.868 0.001 0.000 1.072 404 T HN 0.258 nan 8.240 nan 0.000 0.473 405 I N 3.411 124.042 120.570 0.101 0.000 2.872 405 I HA 0.395 4.171 4.170 -0.656 0.000 0.291 405 I C -2.128 173.915 176.117 -0.124 0.000 1.216 405 I CA -1.510 59.822 61.300 0.054 0.000 1.424 405 I CB 0.097 38.204 38.000 0.179 0.000 1.351 405 I HN 0.406 nan 8.210 nan 0.000 0.592 406 P HA 0.078 nan 4.420 nan 0.000 0.279 406 P C -0.816 176.256 177.300 -0.380 0.000 1.282 406 P CA -0.395 62.496 63.100 -0.347 0.000 0.788 406 P CB 0.492 31.930 31.700 -0.437 0.000 1.139 407 E N -0.024 120.057 120.200 -0.198 0.000 1.944 407 E HA 0.020 3.976 4.350 -0.656 0.000 0.272 407 E C 0.067 176.635 176.600 -0.054 0.000 1.195 407 E CA -0.037 56.318 56.400 -0.075 0.000 0.926 407 E CB -0.292 29.397 29.700 -0.018 0.000 1.051 407 E HN 0.345 nan 8.360 nan 0.000 0.404 408 Y N 2.582 122.892 120.300 0.016 0.000 2.457 408 Y HA -0.044 4.117 4.550 -0.649 0.000 0.292 408 Y C 1.816 177.737 175.900 0.035 0.000 1.125 408 Y CA 0.483 58.587 58.100 0.007 0.000 1.254 408 Y CB 0.366 38.825 38.460 -0.001 0.000 1.012 408 Y HN 0.389 nan 8.280 nan 0.000 0.555 409 N N -0.213 118.589 118.700 0.171 0.000 2.305 409 N HA 0.037 4.383 4.740 -0.656 0.000 0.248 409 N C -1.109 174.458 175.510 0.094 0.000 1.290 409 N CA 0.126 53.257 53.050 0.135 0.000 0.873 409 N CB -0.123 38.383 38.487 0.032 0.000 1.261 409 N HN 0.060 nan 8.380 nan 0.000 0.504 410 D N -0.698 119.751 120.400 0.080 0.000 2.705 410 D HA -0.151 4.095 4.640 -0.656 0.000 0.240 410 D C 1.008 177.333 176.300 0.042 0.000 1.137 410 D CA 1.707 55.742 54.000 0.059 0.000 0.677 410 D CB -1.074 39.767 40.800 0.068 0.000 1.049 410 D HN 0.587 nan 8.370 nan 0.000 0.427 411 G N -1.556 107.264 108.800 0.033 0.000 2.358 411 G HA2 -0.304 3.263 3.960 -0.656 0.000 0.224 411 G HA3 -0.304 3.263 3.960 -0.656 0.000 0.224 411 G C 0.266 175.175 174.900 0.015 0.000 1.073 411 G CA 0.068 45.181 45.100 0.022 0.000 0.635 411 G HN 0.493 nan 8.290 nan 0.000 0.509 412 L N 1.681 122.914 121.223 0.016 0.000 2.436 412 L HA 0.551 4.498 4.340 -0.656 0.000 0.265 412 L C 1.416 178.268 176.870 -0.029 0.000 1.168 412 L CA -0.315 54.524 54.840 -0.002 0.000 0.815 412 L CB 0.690 42.753 42.059 0.007 0.000 1.109 412 L HN 0.298 nan 8.230 nan 0.000 0.462 413 L N 1.953 123.151 121.223 -0.042 0.000 2.529 413 L HA 0.103 4.050 4.340 -0.656 0.000 0.287 413 L C -0.060 176.721 176.870 -0.150 0.000 1.241 413 L CA 0.456 55.255 54.840 -0.068 0.000 0.857 413 L CB 0.700 42.723 42.059 -0.060 0.000 1.113 413 L HN 0.398 nan 8.230 nan 0.000 0.504 414 V N 4.804 124.608 119.914 -0.183 0.000 2.925 414 V HA 0.487 4.213 4.120 -0.656 0.000 0.311 414 V C -2.284 173.642 176.094 -0.281 0.000 1.104 414 V CA -1.830 60.243 62.300 -0.378 0.000 0.954 414 V CB 2.552 34.163 31.823 -0.354 0.000 1.022 414 V HN 0.585 nan 8.190 nan 0.000 0.427 415 P HA 0.341 nan 4.420 nan 0.000 0.262 415 P C -1.228 175.986 177.300 -0.143 0.000 1.199 415 P CA 0.407 63.410 63.100 -0.161 0.000 0.763 415 P CB 0.124 31.767 31.700 -0.094 0.000 0.790 416 L N 2.116 123.291 121.223 -0.081 0.000 2.408 416 L HA 0.634 4.580 4.340 -0.656 0.000 0.268 416 L C 0.294 177.161 176.870 -0.005 0.000 0.986 416 L CA -1.332 53.482 54.840 -0.043 0.000 0.820 416 L CB 2.125 44.181 42.059 -0.006 0.000 1.303 416 L HN 0.302 nan 8.230 nan 0.000 0.411 417 A N 4.300 127.134 122.820 0.024 0.000 2.483 417 A HA 0.491 4.417 4.320 -0.656 0.000 0.238 417 A C -2.300 175.307 177.584 0.038 0.000 1.070 417 A CA -0.758 51.308 52.037 0.047 0.000 0.770 417 A CB -0.472 18.583 19.000 0.091 0.000 1.008 417 A HN 0.397 nan 8.150 nan 0.000 0.497 418 P HA 0.282 nan 4.420 nan 0.000 0.274 418 P C -2.673 174.603 177.300 -0.041 0.000 1.237 418 P CA -1.531 61.564 63.100 -0.008 0.000 0.793 418 P CB -0.517 31.175 31.700 -0.014 0.000 0.977 419 P HA -0.002 nan 4.420 nan 0.000 0.266 419 P C 0.045 177.215 177.300 -0.217 0.000 1.180 419 P CA 0.768 63.788 63.100 -0.133 0.000 0.765 419 P CB 0.074 31.703 31.700 -0.118 0.000 0.806 420 I N 1.960 122.348 120.570 -0.302 0.000 2.496 420 I HA 0.463 4.239 4.170 -0.656 0.000 0.285 420 I C 1.251 176.962 176.117 -0.678 0.000 1.080 420 I CA 0.972 61.959 61.300 -0.522 0.000 1.404 420 I CB -0.083 37.659 38.000 -0.431 0.000 1.403 420 I HN 0.557 nan 8.210 nan 0.000 0.539 421 G N 7.120 115.217 108.800 -1.172 0.000 2.369 421 G HA2 0.151 3.718 3.960 -0.656 0.000 0.293 421 G HA3 0.151 3.718 3.960 -0.656 0.000 0.293 421 G C -3.211 171.269 174.900 -0.700 0.000 1.301 421 G CA -0.889 43.582 45.100 -1.050 0.000 0.913 421 G HN 0.411 nan 8.290 nan 0.000 0.540 422 P HA 0.732 nan 4.420 nan 0.000 0.278 422 P C -1.136 175.783 177.300 -0.635 0.000 1.258 422 P CA -0.441 62.413 63.100 -0.410 0.000 0.811 422 P CB 0.833 32.420 31.700 -0.188 0.000 1.063 423 F N -0.687 119.233 119.950 -0.050 0.000 2.492 423 F HA 0.380 4.513 4.527 -0.657 0.000 0.327 423 F C 0.943 176.788 175.800 0.076 0.000 1.079 423 F CA -1.062 56.974 58.000 0.061 0.000 0.967 423 F CB 0.813 39.876 39.000 0.105 0.000 1.169 423 F HN 0.037 nan 8.300 nan 0.000 0.472 424 L N 2.763 124.184 121.223 0.331 0.000 2.482 424 L HA 0.143 4.089 4.340 -0.656 0.000 0.273 424 L C -2.096 174.888 176.870 0.190 0.000 1.228 424 L CA -1.638 53.338 54.840 0.227 0.000 0.827 424 L CB -0.107 42.090 42.059 0.230 0.000 1.099 424 L HN 0.321 nan 8.230 nan 0.000 0.494 425 P HA 0.028 nan 4.420 nan 0.000 0.265 425 P C 0.660 178.011 177.300 0.084 0.000 1.193 425 P CA 0.869 64.021 63.100 0.086 0.000 0.765 425 P CB 0.668 32.401 31.700 0.056 0.000 0.823 426 G N 1.484 110.320 108.800 0.060 0.000 2.234 426 G HA2 -0.257 3.309 3.960 -0.656 0.000 0.260 426 G HA3 -0.257 3.309 3.960 -0.656 0.000 0.260 426 G C 0.069 175.013 174.900 0.073 0.000 0.987 426 G CA -0.192 44.935 45.100 0.046 0.000 0.625 426 G HN 0.568 nan 8.290 nan 0.000 0.532 427 E N 0.213 120.483 120.200 0.116 0.000 2.283 427 E HA 0.521 4.477 4.350 -0.656 0.000 0.278 427 E C 0.302 176.866 176.600 -0.061 0.000 1.027 427 E CA -0.022 56.469 56.400 0.153 0.000 0.843 427 E CB 2.008 31.939 29.700 0.385 0.000 1.062 427 E HN 0.764 nan 8.360 nan 0.000 0.401 428 V N 0.526 120.356 119.914 -0.141 0.000 2.962 428 V HA 0.398 4.124 4.120 -0.656 0.000 0.313 428 V C -0.608 175.257 176.094 -0.382 0.000 1.099 428 V CA -1.379 60.676 62.300 -0.409 0.000 0.971 428 V CB 1.493 33.234 31.823 -0.137 0.000 1.028 428 V HN 0.504 nan 8.190 nan 0.000 0.430 429 L N 3.345 124.253 121.223 -0.525 0.000 2.534 429 L HA 0.354 4.300 4.340 -0.656 0.000 0.271 429 L C -0.092 176.820 176.870 0.070 0.000 1.178 429 L CA 0.221 55.044 54.840 -0.028 0.000 0.907 429 L CB 0.388 42.465 42.059 0.030 0.000 1.164 429 L HN 0.817 nan 8.230 nan 0.000 0.482 430 L N 6.693 128.001 121.223 0.142 0.000 2.410 430 L HA 0.309 4.255 4.340 -0.656 0.000 0.273 430 L C -0.055 176.861 176.870 0.077 0.000 1.144 430 L CA 0.576 55.439 54.840 0.037 0.000 0.863 430 L CB 0.153 42.207 42.059 -0.008 0.000 1.140 430 L HN 0.661 nan 8.230 nan 0.000 0.463 431 R N 4.688 125.179 120.500 -0.015 0.000 2.387 431 R HA 0.446 4.392 4.340 -0.656 0.000 0.314 431 R C -1.287 174.916 176.300 -0.163 0.000 0.958 431 R CA -0.434 55.711 56.100 0.074 0.000 0.846 431 R CB 1.124 31.500 30.300 0.126 0.000 1.147 431 R HN 0.422 nan 8.270 nan 0.000 0.447 432 F N 2.407 122.402 119.950 0.076 0.000 2.411 432 F HA 0.395 4.527 4.527 -0.658 0.000 0.355 432 F C 0.818 176.665 175.800 0.078 0.000 1.117 432 F CA -0.393 57.622 58.000 0.024 0.000 1.139 432 F CB 1.008 39.949 39.000 -0.099 0.000 1.120 432 F HN 0.233 nan 8.300 nan 0.000 0.493 433 R N 1.714 122.341 120.500 0.211 0.000 2.664 433 R HA 0.723 4.669 4.340 -0.656 0.000 0.286 433 R C -0.654 175.641 176.300 -0.008 0.000 0.967 433 R CA -0.309 55.834 56.100 0.072 0.000 0.933 433 R CB 1.950 32.200 30.300 -0.084 0.000 1.146 433 R HN 0.757 nan 8.270 nan 0.000 0.468 434 T N 1.238 115.557 114.554 -0.393 0.000 2.696 434 T HA 0.524 4.480 4.350 -0.656 0.000 0.291 434 T C -1.835 172.381 174.700 -0.807 0.000 1.095 434 T CA -0.490 61.383 62.100 -0.377 0.000 1.026 434 T CB 0.738 69.410 68.868 -0.327 0.000 1.390 434 T HN 0.419 nan 8.240 nan 0.000 0.513 435 Y N 0.519 120.787 120.300 -0.053 0.000 2.462 435 Y HA 0.679 4.832 4.550 -0.661 0.000 0.346 435 Y C 0.141 175.792 175.900 -0.414 0.000 0.976 435 Y CA -0.985 56.964 58.100 -0.252 0.000 1.044 435 Y CB 1.928 40.285 38.460 -0.172 0.000 1.230 435 Y HN 0.439 nan 8.280 nan 0.000 0.455 436 M N 2.676 121.914 119.600 -0.604 0.000 2.336 436 M HA 0.444 4.530 4.480 -0.656 0.000 0.342 436 M C -0.121 175.944 176.300 -0.392 0.000 1.128 436 M CA -0.701 54.035 55.300 -0.940 0.000 1.016 436 M CB 1.692 33.282 32.600 -1.685 0.000 1.665 436 M HN 0.539 nan 8.290 nan 0.000 0.445 437 R N 2.781 123.193 120.500 -0.147 0.000 2.446 437 R HA 0.014 3.960 4.340 -0.656 0.000 0.325 437 R C -0.568 175.685 176.300 -0.077 0.000 0.997 437 R CA 0.290 56.362 56.100 -0.047 0.000 1.010 437 R CB 0.387 30.730 30.300 0.072 0.000 0.946 437 R HN 0.674 nan 8.270 nan 0.000 0.422 438 Q N 6.256 126.001 119.800 -0.091 0.000 2.372 438 Q HA 0.252 4.199 4.340 -0.656 0.000 0.259 438 Q C -0.182 175.832 176.000 0.023 0.000 0.993 438 Q CA -0.733 55.037 55.803 -0.055 0.000 0.854 438 Q CB 0.797 29.469 28.738 -0.110 0.000 1.231 438 Q HN 0.709 nan 8.270 nan 0.000 0.462 439 I N -0.232 120.398 120.570 0.100 0.000 2.886 439 I HA 0.442 4.218 4.170 -0.656 0.000 0.299 439 I C 0.018 176.259 176.117 0.208 0.000 1.044 439 I CA -0.341 61.042 61.300 0.138 0.000 1.310 439 I CB 0.996 39.081 38.000 0.141 0.000 1.441 439 I HN 0.489 nan 8.210 nan 0.000 0.578 440 D N 1.212 121.712 120.400 0.167 0.000 2.837 440 D HA 0.129 4.376 4.640 -0.656 0.000 0.340 440 D C 0.601 176.986 176.300 0.142 0.000 1.451 440 D CA 0.608 54.718 54.000 0.183 0.000 0.798 440 D CB 0.350 41.209 40.800 0.098 0.000 1.169 440 D HN 0.994 nan 8.370 nan 0.000 0.449 441 T N -1.801 112.825 114.554 0.120 0.000 12.788 441 T HA -0.293 3.663 4.350 -0.656 0.000 0.415 441 T C 0.553 175.279 174.700 0.044 0.000 1.469 441 T CA 2.118 64.247 62.100 0.047 0.000 2.411 441 T CB -1.294 67.591 68.868 0.028 0.000 2.796 441 T HN 0.525 nan 8.240 nan 0.000 0.707 442 A N -0.107 122.743 122.820 0.049 0.000 2.726 442 A HA 0.694 4.620 4.320 -0.656 0.000 0.248 442 A C 0.133 177.744 177.584 0.044 0.000 1.249 442 A CA 0.805 52.865 52.037 0.038 0.000 0.846 442 A CB 0.577 19.593 19.000 0.026 0.000 1.391 442 A HN 0.950 nan 8.150 nan 0.000 0.497 443 D N -2.009 118.408 120.400 0.029 0.000 2.988 443 D HA -0.022 4.224 4.640 -0.656 0.000 0.221 443 D C 0.233 176.543 176.300 0.017 0.000 1.122 443 D CA 0.850 54.864 54.000 0.023 0.000 0.821 443 D CB -1.770 39.047 40.800 0.029 0.000 1.098 443 D HN 1.047 nan 8.370 nan 0.000 0.433 444 A N 0.066 122.895 122.820 0.014 0.000 2.366 444 A HA 0.750 4.676 4.320 -0.656 0.000 0.250 444 A C 0.684 178.258 177.584 -0.016 0.000 1.099 444 A CA 0.694 52.737 52.037 0.010 0.000 0.794 444 A CB 0.687 19.697 19.000 0.017 0.000 1.056 444 A HN 1.020 nan 8.150 nan 0.000 0.499 445 A N -1.213 121.586 122.820 -0.034 0.000 2.599 445 A HA 0.681 4.607 4.320 -0.656 0.000 0.294 445 A C -0.227 177.303 177.584 -0.090 0.000 1.055 445 A CA -0.039 51.959 52.037 -0.064 0.000 0.683 445 A CB 0.185 19.151 19.000 -0.057 0.000 1.278 445 A HN 2.456 nan 8.150 nan 0.000 0.412 446 A N 0.716 123.462 122.820 -0.123 0.000 2.477 446 A HA 0.566 4.492 4.320 -0.656 0.000 0.246 446 A C 0.058 177.594 177.584 -0.079 0.000 1.078 446 A CA 0.444 52.406 52.037 -0.124 0.000 0.770 446 A CB 0.089 18.918 19.000 -0.284 0.000 1.011 446 A HN 0.963 nan 8.150 nan 0.000 0.494 447 E N 1.513 121.645 120.200 -0.115 0.000 2.210 447 E HA 0.591 4.547 4.350 -0.656 0.000 0.266 447 E C -0.145 176.308 176.600 -0.245 0.000 0.883 447 E CA -0.141 56.152 56.400 -0.179 0.000 0.761 447 E CB 1.565 31.049 29.700 -0.361 0.000 1.156 447 E HN 0.886 nan 8.360 nan 0.000 0.412 448 A N 4.654 127.386 122.820 -0.147 0.000 2.462 448 A HA 0.464 4.390 4.320 -0.656 0.000 0.243 448 A C -0.209 177.088 177.584 -0.479 0.000 1.076 448 A CA -0.077 51.751 52.037 -0.348 0.000 0.773 448 A CB 0.021 18.944 19.000 -0.128 0.000 1.010 448 A HN 0.729 nan 8.150 nan 0.000 0.493 449 I N 1.201 121.440 120.570 -0.552 0.000 2.722 449 I HA 0.417 4.194 4.170 -0.656 0.000 0.295 449 I C -1.687 174.267 176.117 -0.273 0.000 1.161 449 I CA -0.655 60.390 61.300 -0.424 0.000 1.032 449 I CB 2.106 39.715 38.000 -0.650 0.000 1.244 449 I HN 0.605 nan 8.210 nan 0.000 0.421 450 D N 5.984 126.287 120.400 -0.163 0.000 2.350 450 D HA 0.694 4.940 4.640 -0.656 0.000 0.238 450 D C -1.123 174.900 176.300 -0.461 0.000 0.989 450 D CA 0.019 53.968 54.000 -0.085 0.000 0.921 450 D CB 2.172 43.025 40.800 0.089 0.000 1.297 450 D HN 0.734 nan 8.370 nan 0.000 0.490 451 C N -1.591 117.550 119.300 -0.265 0.000 3.241 451 C HA 0.841 4.907 4.460 -0.656 0.000 0.312 451 C C 1.257 176.359 174.990 0.187 0.000 1.350 451 C CA -0.537 58.231 59.018 -0.417 0.000 1.415 451 C CB 0.884 28.387 27.740 -0.395 0.000 1.770 451 C HN 0.600 nan 8.230 nan 0.000 0.466 452 A N 0.582 123.650 122.820 0.414 0.000 2.016 452 A HA 0.475 4.401 4.320 -0.656 0.000 0.217 452 A C 0.570 178.411 177.584 0.429 0.000 1.162 452 A CA 0.991 53.369 52.037 0.569 0.000 0.662 452 A CB -0.219 19.138 19.000 0.595 0.000 0.812 452 A HN 0.831 nan 8.150 nan 0.000 0.450 453 L N -0.214 121.065 121.223 0.094 0.000 2.472 453 L HA 0.371 4.317 4.340 -0.656 0.000 0.260 453 L C -2.733 173.790 176.870 -0.578 0.000 0.963 453 L CA -2.260 52.411 54.840 -0.281 0.000 0.829 453 L CB 2.932 45.032 42.059 0.070 0.000 1.348 453 L HN -0.024 nan 8.230 nan 0.000 0.408 454 P HA 0.073 nan 4.420 nan 0.000 0.274 454 P C -0.282 176.795 177.300 -0.372 0.000 1.256 454 P CA -0.319 62.371 63.100 -0.683 0.000 0.795 454 P CB 1.081 32.318 31.700 -0.771 0.000 1.038 455 Q N 0.602 120.259 119.800 -0.239 0.000 2.124 455 Q HA -0.208 3.738 4.340 -0.656 0.000 0.202 455 Q C 1.734 177.702 176.000 -0.054 0.000 0.977 455 Q CA 2.027 57.768 55.803 -0.103 0.000 0.850 455 Q CB -0.710 27.986 28.738 -0.068 0.000 0.901 455 Q HN 0.367 nan 8.270 nan 0.000 0.429 456 E N -0.657 119.490 120.200 -0.088 0.000 2.153 456 E HA -0.124 3.832 4.350 -0.656 0.000 0.194 456 E C 1.460 178.162 176.600 0.171 0.000 0.988 456 E CA 1.150 57.562 56.400 0.020 0.000 0.811 456 E CB -0.259 29.433 29.700 -0.014 0.000 0.746 456 E HN 0.487 nan 8.360 nan 0.000 0.466 457 F N -0.666 119.191 119.950 -0.156 0.000 2.293 457 F HA -0.132 4.002 4.527 -0.655 0.000 0.297 457 F C 2.063 177.841 175.800 -0.036 0.000 1.089 457 F CA -0.065 57.817 58.000 -0.197 0.000 1.377 457 F CB 0.093 38.947 39.000 -0.245 0.000 1.051 457 F HN -0.077 nan 8.300 nan 0.000 0.511 458 V N -0.739 119.299 119.914 0.206 0.000 2.287 458 V HA -0.337 3.390 4.120 -0.656 0.000 0.248 458 V C 2.407 178.603 176.094 0.170 0.000 1.053 458 V CA 2.252 64.675 62.300 0.204 0.000 1.027 458 V CB -0.771 31.122 31.823 0.117 0.000 0.646 458 V HN 0.316 nan 8.190 nan 0.000 0.447 459 S N -1.432 114.338 115.700 0.118 0.000 2.387 459 S HA -0.208 3.868 4.470 -0.656 0.000 0.226 459 S C 1.780 176.439 174.600 0.099 0.000 1.026 459 S CA 1.359 59.604 58.200 0.075 0.000 0.972 459 S CB -0.412 62.821 63.200 0.055 0.000 0.814 459 S HN 0.729 nan 8.310 nan 0.000 0.477 460 W N 0.965 122.211 121.300 -0.089 0.000 2.317 460 W HA -0.227 4.039 4.660 -0.657 0.000 0.318 460 W C 1.567 177.995 176.519 -0.153 0.000 1.227 460 W CA 1.431 58.668 57.345 -0.180 0.000 1.269 460 W CB -0.745 28.521 29.460 -0.323 0.000 1.155 460 W HN 0.433 nan 8.180 nan 0.000 0.484 461 F N 0.633 120.674 119.950 0.151 0.000 2.163 461 F HA -0.118 4.014 4.527 -0.657 0.000 0.297 461 F C 2.761 178.519 175.800 -0.071 0.000 1.094 461 F CA 1.218 59.247 58.000 0.049 0.000 1.290 461 F CB -0.937 38.178 39.000 0.191 0.000 1.017 461 F HN -0.132 nan 8.300 nan 0.000 0.483 462 A N -0.496 122.410 122.820 0.142 0.000 1.933 462 A HA -0.178 3.748 4.320 -0.656 0.000 0.218 462 A C 2.269 179.801 177.584 -0.087 0.000 1.175 462 A CA 2.160 54.214 52.037 0.028 0.000 0.628 462 A CB -0.894 18.115 19.000 0.015 0.000 0.814 462 A HN 0.312 nan 8.150 nan 0.000 0.444 463 S N -0.229 115.373 115.700 -0.163 0.000 2.395 463 S HA -0.090 3.986 4.470 -0.656 0.000 0.225 463 S C 1.753 176.121 174.600 -0.388 0.000 1.027 463 S CA 1.323 59.375 58.200 -0.247 0.000 0.965 463 S CB -0.391 62.654 63.200 -0.258 0.000 0.812 463 S HN 0.753 nan 8.310 nan 0.000 0.482 464 N N 1.347 119.688 118.700 -0.599 0.000 2.270 464 N HA 0.184 4.530 4.740 -0.656 0.000 0.181 464 N C 0.697 175.803 175.510 -0.674 0.000 1.016 464 N CA 0.586 53.093 53.050 -0.903 0.000 0.870 464 N CB -0.195 37.255 38.487 -1.729 0.000 0.979 464 N HN 0.351 nan 8.380 nan 0.000 0.431 465 A N 0.107 122.702 122.820 -0.375 0.000 2.415 465 A HA -0.231 3.695 4.320 -0.656 0.000 0.292 465 A C -0.301 177.215 177.584 -0.113 0.000 1.452 465 A CA 0.344 52.284 52.037 -0.162 0.000 0.750 465 A CB -2.443 16.484 19.000 -0.121 0.000 1.099 465 A HN 0.257 nan 8.150 nan 0.000 0.391 466 F N 0.051 120.031 119.950 0.049 0.000 2.539 466 F HA 0.283 4.416 4.527 -0.657 0.000 0.340 466 F C 1.608 177.450 175.800 0.071 0.000 1.185 466 F CA 1.120 59.164 58.000 0.073 0.000 1.333 466 F CB 0.412 39.497 39.000 0.143 0.000 1.152 466 F HN 0.295 nan 8.300 nan 0.000 0.602 467 T N 3.060 117.804 114.554 0.316 0.000 2.761 467 T HA 0.432 4.388 4.350 -0.656 0.000 0.296 467 T C -0.274 174.527 174.700 0.168 0.000 0.934 467 T CA -0.654 61.548 62.100 0.170 0.000 1.091 467 T CB 0.295 69.227 68.868 0.106 0.000 0.896 467 T HN 0.497 nan 8.240 nan 0.000 0.515 468 V N 2.667 122.604 119.914 0.038 0.000 2.567 468 V HA 0.449 4.175 4.120 -0.656 0.000 0.289 468 V C 0.475 176.204 176.094 -0.609 0.000 1.049 468 V CA -0.524 61.678 62.300 -0.164 0.000 0.969 468 V CB 1.566 33.357 31.823 -0.054 0.000 0.995 468 V HN 0.882 nan 8.190 nan 0.000 0.471 469 Q N 2.042 120.903 119.800 -1.565 0.000 2.280 469 Q HA 0.396 4.342 4.340 -0.656 0.000 0.228 469 Q C 0.557 175.965 176.000 -0.986 0.000 0.857 469 Q CA 0.263 55.288 55.803 -1.297 0.000 0.939 469 Q CB 1.238 29.111 28.738 -1.441 0.000 1.114 469 Q HN 0.945 nan 8.270 nan 0.000 0.514 470 S N -1.535 113.627 115.700 -0.897 0.000 2.636 470 S HA 0.093 4.169 4.470 -0.656 0.000 0.266 470 S C -0.555 173.970 174.600 -0.124 0.000 1.147 470 S CA -0.538 57.464 58.200 -0.331 0.000 0.815 470 S CB 0.912 64.038 63.200 -0.123 0.000 1.119 470 S HN 0.164 nan 8.310 nan 0.000 0.470 471 E N 0.493 120.685 120.200 -0.012 0.000 2.233 471 E HA 0.125 4.081 4.350 -0.656 0.000 0.199 471 E C 0.593 177.250 176.600 0.094 0.000 1.004 471 E CA 1.435 57.870 56.400 0.057 0.000 0.819 471 E CB -0.031 29.720 29.700 0.085 0.000 0.738 471 E HN 0.678 nan 8.360 nan 0.000 0.478 472 A N -0.538 122.342 122.820 0.100 0.000 2.586 472 A HA 0.628 4.555 4.320 -0.656 0.000 0.290 472 A C -1.747 175.834 177.584 -0.006 0.000 1.086 472 A CA -0.846 51.158 52.037 -0.055 0.000 0.665 472 A CB 1.004 19.738 19.000 -0.443 0.000 1.279 472 A HN 0.051 nan 8.150 nan 0.000 0.423 473 L N 0.890 121.994 121.223 -0.199 0.000 2.322 473 L HA 0.515 4.461 4.340 -0.656 0.000 0.281 473 L C -0.650 176.056 176.870 -0.274 0.000 1.014 473 L CA -0.890 53.756 54.840 -0.323 0.000 0.815 473 L CB 1.687 43.488 42.059 -0.431 0.000 1.247 473 L HN 0.700 nan 8.230 nan 0.000 0.421 474 L N 4.871 125.919 121.223 -0.291 0.000 2.367 474 L HA 0.432 4.378 4.340 -0.656 0.000 0.275 474 L C -0.724 176.069 176.870 -0.128 0.000 1.129 474 L CA 0.545 55.252 54.840 -0.221 0.000 0.839 474 L CB 0.324 42.205 42.059 -0.297 0.000 1.133 474 L HN 0.389 nan 8.230 nan 0.000 0.453 475 L N 5.367 126.581 121.223 -0.016 0.000 2.354 475 L HA 0.649 4.596 4.340 -0.656 0.000 0.264 475 L C -0.259 176.679 176.870 0.113 0.000 1.008 475 L CA -0.994 53.883 54.840 0.061 0.000 0.819 475 L CB 2.006 44.167 42.059 0.170 0.000 1.339 475 L HN 0.537 nan 8.230 nan 0.000 0.420 476 R N 0.522 121.065 120.500 0.071 0.000 2.589 476 R HA 0.446 4.392 4.340 -0.656 0.000 0.293 476 R C -1.553 174.692 176.300 -0.091 0.000 0.963 476 R CA -0.768 55.329 56.100 -0.005 0.000 0.905 476 R CB 2.132 32.397 30.300 -0.059 0.000 1.144 476 R HN 0.385 nan 8.270 nan 0.000 0.459 477 Y N 3.035 122.991 120.300 -0.573 0.000 2.331 477 Y HA 0.373 4.530 4.550 -0.656 0.000 0.338 477 Y C -0.556 174.940 175.900 -0.674 0.000 0.976 477 Y CA -0.798 56.725 58.100 -0.961 0.000 1.137 477 Y CB 0.807 38.111 38.460 -1.927 0.000 1.172 477 Y HN 0.441 nan 8.280 nan 0.000 0.478 478 R N 5.303 125.291 120.500 -0.854 0.000 2.673 478 R HA 0.312 4.258 4.340 -0.656 0.000 0.281 478 R C -1.374 174.576 176.300 -0.583 0.000 0.991 478 R CA -0.795 54.961 56.100 -0.574 0.000 0.896 478 R CB 1.274 31.377 30.300 -0.329 0.000 1.201 478 R HN 0.732 nan 8.270 nan 0.000 0.457 479 N N 2.150 120.598 118.700 -0.420 0.000 2.401 479 N HA -0.011 4.335 4.740 -0.656 0.000 0.255 479 N C 0.521 175.905 175.510 -0.210 0.000 1.110 479 N CA 0.274 53.141 53.050 -0.305 0.000 0.949 479 N CB 1.578 39.936 38.487 -0.215 0.000 1.110 479 N HN 0.737 nan 8.380 nan 0.000 0.490 480 T N 1.199 115.640 114.554 -0.188 0.000 3.067 480 T HA -0.027 3.929 4.350 -0.656 0.000 0.261 480 T C 1.835 176.477 174.700 -0.097 0.000 1.110 480 T CA 0.169 62.188 62.100 -0.135 0.000 1.113 480 T CB 0.122 68.917 68.868 -0.122 0.000 0.917 480 T HN 0.264 nan 8.240 nan 0.000 0.499 481 L N 2.634 123.802 121.223 -0.091 0.000 2.044 481 L HA 0.077 4.023 4.340 -0.656 0.000 0.205 481 L C 2.983 179.817 176.870 -0.060 0.000 1.075 481 L CA 2.222 57.022 54.840 -0.065 0.000 0.747 481 L CB -0.934 41.090 42.059 -0.058 0.000 0.903 481 L HN 0.614 nan 8.230 nan 0.000 0.435 482 T N -4.972 109.541 114.554 -0.069 0.000 3.051 482 T HA 0.252 4.209 4.350 -0.656 0.000 0.255 482 T C 1.551 176.213 174.700 -0.064 0.000 1.085 482 T CA 0.596 62.660 62.100 -0.059 0.000 1.109 482 T CB 0.192 69.026 68.868 -0.056 0.000 0.921 482 T HN 0.436 nan 8.240 nan 0.000 0.488 483 G N 0.893 109.643 108.800 -0.084 0.000 2.176 483 G HA2 -0.287 3.279 3.960 -0.656 0.000 0.253 483 G HA3 -0.287 3.279 3.960 -0.656 0.000 0.253 483 G C 0.022 174.866 174.900 -0.093 0.000 0.979 483 G CA 0.241 45.289 45.100 -0.085 0.000 0.641 483 G HN 0.871 nan 8.290 nan 0.000 0.530 484 Q N 0.964 120.706 119.800 -0.096 0.000 2.247 484 Q HA 0.461 4.407 4.340 -0.656 0.000 0.288 484 Q C 0.767 176.691 176.000 -0.127 0.000 1.079 484 Q CA 0.110 55.860 55.803 -0.088 0.000 0.932 484 Q CB 0.087 28.783 28.738 -0.070 0.000 1.133 484 Q HN 0.467 nan 8.270 nan 0.000 0.377 485 L N 6.206 127.371 121.223 -0.097 0.000 2.361 485 L HA 0.028 3.974 4.340 -0.656 0.000 0.278 485 L C 0.545 177.365 176.870 -0.083 0.000 1.113 485 L CA -0.337 54.435 54.840 -0.114 0.000 0.849 485 L CB 0.233 42.253 42.059 -0.065 0.000 1.155 485 L HN 0.755 nan 8.230 nan 0.000 0.452 486 L N 4.844 125.973 121.223 -0.157 0.000 2.200 486 L HA 0.237 4.183 4.340 -0.656 0.000 0.200 486 L C 0.176 177.124 176.870 0.130 0.000 1.072 486 L CA 1.083 55.908 54.840 -0.025 0.000 0.787 486 L CB 0.012 42.047 42.059 -0.039 0.000 0.957 486 L HN 0.608 nan 8.230 nan 0.000 0.459 487 F N -2.333 117.626 119.950 0.015 0.000 2.741 487 F HA 0.546 4.680 4.527 -0.656 0.000 0.311 487 F C -1.025 174.786 175.800 0.020 0.000 1.149 487 F CA -1.465 56.530 58.000 -0.007 0.000 0.930 487 F CB 0.933 39.857 39.000 -0.126 0.000 1.312 487 F HN -0.034 nan 8.300 nan 0.000 0.450 488 E N 1.018 121.456 120.200 0.398 0.000 2.212 488 E HA 0.730 4.686 4.350 -0.656 0.000 0.270 488 E C -1.016 175.821 176.600 0.394 0.000 0.956 488 E CA -0.830 55.761 56.400 0.320 0.000 0.825 488 E CB 2.282 32.099 29.700 0.196 0.000 1.167 488 E HN 1.103 nan 8.360 nan 0.000 0.400 489 C N 0.091 119.586 119.300 0.324 0.000 3.241 489 C HA 0.689 4.755 4.460 -0.656 0.000 0.312 489 C C -1.069 173.990 174.990 0.115 0.000 1.350 489 C CA -1.146 58.017 59.018 0.242 0.000 1.415 489 C CB 1.008 28.957 27.740 0.348 0.000 1.770 489 C HN 0.859 nan 8.230 nan 0.000 0.466 490 K N 1.011 121.427 120.400 0.027 0.000 2.394 490 K HA 0.592 4.518 4.320 -0.656 0.000 0.260 490 K C -1.146 175.320 176.600 -0.224 0.000 0.967 490 K CA -0.434 55.750 56.287 -0.171 0.000 0.855 490 K CB 1.609 33.900 32.500 -0.348 0.000 1.101 490 K HN 0.658 nan 8.250 nan 0.000 0.433 491 L N 5.293 126.388 121.223 -0.213 0.000 2.312 491 L HA 0.256 4.202 4.340 -0.656 0.000 0.287 491 L C -1.096 175.587 176.870 -0.312 0.000 1.091 491 L CA 0.007 54.733 54.840 -0.190 0.000 0.846 491 L CB -0.329 41.668 42.059 -0.104 0.000 1.219 491 L HN 0.439 nan 8.230 nan 0.000 0.439 492 Y N 3.696 123.752 120.300 -0.407 0.000 2.457 492 Y HA 0.022 4.178 4.550 -0.656 0.000 0.341 492 Y C 1.667 177.372 175.900 -0.325 0.000 1.240 492 Y CA 0.133 57.961 58.100 -0.454 0.000 1.437 492 Y CB 0.427 38.346 38.460 -0.902 0.000 1.328 492 Y HN 0.612 nan 8.280 nan 0.000 0.588 493 N N 1.306 119.990 118.700 -0.027 0.000 2.289 493 N HA -0.136 4.210 4.740 -0.656 0.000 0.184 493 N C 0.820 176.206 175.510 -0.207 0.000 1.016 493 N CA 1.056 54.061 53.050 -0.075 0.000 0.872 493 N CB -0.100 38.371 38.487 -0.025 0.000 0.973 493 N HN 0.631 nan 8.380 nan 0.000 0.433 494 E N -0.576 119.487 120.200 -0.228 0.000 2.494 494 E HA 0.228 4.185 4.350 -0.656 0.000 0.193 494 E C 0.796 177.433 176.600 0.061 0.000 1.074 494 E CA 0.205 56.383 56.400 -0.370 0.000 0.867 494 E CB -0.327 29.277 29.700 -0.160 0.000 0.924 494 E HN 0.327 nan 8.360 nan 0.000 0.502 495 G N 0.374 109.210 108.800 0.061 0.000 2.164 495 G HA2 -0.252 3.314 3.960 -0.656 0.000 0.212 495 G HA3 -0.252 3.314 3.960 -0.656 0.000 0.212 495 G C -0.466 174.635 174.900 0.336 0.000 1.031 495 G CA 0.072 45.281 45.100 0.182 0.000 0.730 495 G HN 0.339 nan 8.290 nan 0.000 0.501 496 Y N -1.712 118.696 120.300 0.181 0.000 2.534 496 Y HA 0.811 4.968 4.550 -0.655 0.000 0.345 496 Y C -0.365 175.722 175.900 0.310 0.000 1.031 496 Y CA -2.239 56.014 58.100 0.254 0.000 1.022 496 Y CB 1.290 39.878 38.460 0.214 0.000 1.292 496 Y HN 0.104 nan 8.280 nan 0.000 0.459 497 I N 3.395 124.176 120.570 0.352 0.000 2.392 497 I HA 0.743 4.519 4.170 -0.656 0.000 0.295 497 I C -0.181 176.184 176.117 0.415 0.000 0.985 497 I CA -0.943 60.510 61.300 0.255 0.000 1.221 497 I CB 1.682 39.808 38.000 0.209 0.000 1.366 497 I HN 0.901 nan 8.210 nan 0.000 0.467 498 A N 6.810 129.844 122.820 0.357 0.000 2.350 498 A HA 0.875 4.802 4.320 -0.656 0.000 0.324 498 A C -1.118 176.583 177.584 0.196 0.000 1.118 498 A CA -0.451 51.846 52.037 0.435 0.000 0.783 498 A CB 1.219 20.680 19.000 0.768 0.000 1.236 498 A HN 0.517 nan 8.150 nan 0.000 0.457 499 L N 0.511 121.794 121.223 0.099 0.000 2.319 499 L HA 0.580 4.526 4.340 -0.656 0.000 0.267 499 L C 0.451 177.373 176.870 0.087 0.000 1.011 499 L CA 0.010 54.858 54.840 0.014 0.000 0.818 499 L CB 2.170 44.109 42.059 -0.200 0.000 1.316 499 L HN 0.597 nan 8.230 nan 0.000 0.432 500 S N 1.324 117.087 115.700 0.104 0.000 2.422 500 S HA 0.564 4.640 4.470 -0.656 0.000 0.298 500 S C -1.438 173.269 174.600 0.179 0.000 1.118 500 S CA -0.196 58.081 58.200 0.128 0.000 1.083 500 S CB 0.114 63.378 63.200 0.107 0.000 0.971 500 S HN 0.418 nan 8.310 nan 0.000 0.478 501 Y N 2.139 122.446 120.300 0.011 0.000 2.441 501 Y HA 0.401 4.557 4.550 -0.657 0.000 0.334 501 Y C 0.296 176.196 175.900 0.000 0.000 1.061 501 Y CA -0.966 57.140 58.100 0.011 0.000 1.032 501 Y CB 1.183 39.646 38.460 0.006 0.000 1.266 501 Y HN 0.520 nan 8.280 nan 0.000 0.441 502 S N 2.101 117.548 115.700 -0.422 0.000 2.539 502 S HA 0.389 4.465 4.470 -0.656 0.000 0.221 502 S C 0.818 175.038 174.600 -0.634 0.000 0.987 502 S CA 0.031 57.984 58.200 -0.410 0.000 0.929 502 S CB 0.128 63.207 63.200 -0.202 0.000 0.832 502 S HN 0.939 nan 8.310 nan 0.000 0.492 503 G N 1.723 109.707 108.800 -1.361 0.000 2.683 503 G HA2 0.385 3.951 3.960 -0.656 0.000 0.260 503 G HA3 0.385 3.951 3.960 -0.656 0.000 0.260 503 G C 0.731 175.332 174.900 -0.498 0.000 1.238 503 G CA 0.100 44.681 45.100 -0.865 0.000 0.934 503 G HN 0.491 nan 8.290 nan 0.000 0.534 504 S N -1.363 114.246 115.700 -0.153 0.000 2.539 504 S HA 0.341 4.417 4.470 -0.656 0.000 0.226 504 S C 1.174 175.805 174.600 0.052 0.000 1.054 504 S CA 0.493 58.667 58.200 -0.044 0.000 0.910 504 S CB 0.166 63.340 63.200 -0.045 0.000 0.818 504 S HN 0.934 nan 8.310 nan 0.000 0.490 505 G N 2.565 111.423 108.800 0.096 0.000 2.522 505 G HA2 0.596 4.162 3.960 -0.656 0.000 0.304 505 G HA3 0.596 4.162 3.960 -0.656 0.000 0.304 505 G C -2.958 172.012 174.900 0.117 0.000 1.210 505 G CA -2.032 43.122 45.100 0.090 0.000 0.960 505 G HN 0.201 nan 8.290 nan 0.000 0.497 506 P HA 0.089 nan 4.420 nan 0.000 0.264 506 P C -0.827 176.394 177.300 -0.133 0.000 1.193 506 P CA -0.081 62.993 63.100 -0.044 0.000 0.763 506 P CB 1.184 32.861 31.700 -0.039 0.000 0.810 507 L N 4.689 125.714 121.223 -0.331 0.000 2.319 507 L HA 0.460 4.407 4.340 -0.656 0.000 0.281 507 L C 0.072 176.504 176.870 -0.731 0.000 1.005 507 L CA -0.147 54.369 54.840 -0.540 0.000 0.828 507 L CB 1.304 42.843 42.059 -0.867 0.000 1.227 507 L HN 0.456 nan 8.230 nan 0.000 0.415 508 T N 1.194 115.383 114.554 -0.608 0.000 2.943 508 T HA 0.728 4.684 4.350 -0.656 0.000 0.284 508 T C -0.266 173.998 174.700 -0.727 0.000 1.015 508 T CA -0.420 61.360 62.100 -0.534 0.000 1.042 508 T CB 0.988 69.731 68.868 -0.208 0.000 1.055 508 T HN 0.247 nan 8.240 nan 0.000 0.500 509 F N 0.511 120.464 119.950 0.005 0.000 2.579 509 F HA 0.611 4.744 4.527 -0.656 0.000 0.324 509 F C -2.281 173.597 175.800 0.131 0.000 1.058 509 F CA -2.703 55.355 58.000 0.098 0.000 0.944 509 F CB 0.929 40.033 39.000 0.174 0.000 1.245 509 F HN 0.386 nan 8.300 nan 0.000 0.477 510 P HA 0.099 nan 4.420 nan 0.000 0.269 510 P C 0.470 177.968 177.300 0.329 0.000 1.209 510 P CA 0.042 63.301 63.100 0.265 0.000 0.776 510 P CB 0.489 32.303 31.700 0.190 0.000 0.876 511 T N -3.346 111.351 114.554 0.238 0.000 3.069 511 T HA 0.022 3.978 4.350 -0.656 0.000 0.252 511 T C 0.521 175.346 174.700 0.209 0.000 1.053 511 T CA -0.004 62.250 62.100 0.256 0.000 0.964 511 T CB -0.449 68.540 68.868 0.203 0.000 1.005 511 T HN 0.369 nan 8.240 nan 0.000 0.532 512 D N 0.929 121.403 120.400 0.122 0.000 2.388 512 D HA 0.271 4.517 4.640 -0.656 0.000 0.221 512 D C 0.894 177.120 176.300 -0.124 0.000 1.133 512 D CA -0.496 53.516 54.000 0.020 0.000 0.831 512 D CB -0.234 40.567 40.800 0.002 0.000 0.962 512 D HN 0.450 nan 8.370 nan 0.000 0.502 513 G N 0.546 109.163 108.800 -0.304 0.000 2.537 513 G HA2 0.629 4.195 3.960 -0.656 0.000 0.297 513 G HA3 0.629 4.195 3.960 -0.656 0.000 0.297 513 G C -0.018 174.535 174.900 -0.578 0.000 1.310 513 G CA -0.948 43.674 45.100 -0.797 0.000 1.027 513 G HN 0.339 nan 8.290 nan 0.000 0.505 514 I N -3.379 116.832 120.570 -0.599 0.000 2.892 514 I HA 0.679 4.456 4.170 -0.656 0.000 0.306 514 I C -1.253 174.689 176.117 -0.291 0.000 1.078 514 I CA -1.270 59.889 61.300 -0.235 0.000 1.032 514 I CB 2.313 40.256 38.000 -0.095 0.000 1.229 514 I HN 0.244 nan 8.210 nan 0.000 0.435 515 F N 1.897 121.968 119.950 0.203 0.000 2.427 515 F HA 0.451 4.584 4.527 -0.657 0.000 0.352 515 F C 0.363 176.154 175.800 -0.014 0.000 1.100 515 F CA 0.009 58.095 58.000 0.142 0.000 1.191 515 F CB 0.897 40.040 39.000 0.238 0.000 1.128 515 F HN 0.468 nan 8.300 nan 0.000 0.533 516 E N 1.642 121.912 120.200 0.118 0.000 2.210 516 E HA 0.409 4.365 4.350 -0.656 0.000 0.266 516 E C -1.168 175.418 176.600 -0.024 0.000 0.883 516 E CA -0.963 55.437 56.400 -0.001 0.000 0.761 516 E CB 2.584 32.254 29.700 -0.050 0.000 1.156 516 E HN 0.255 nan 8.360 nan 0.000 0.412 517 V N 3.641 123.501 119.914 -0.089 0.000 2.572 517 V HA -0.029 3.697 4.120 -0.656 0.000 0.291 517 V C 0.822 176.822 176.094 -0.157 0.000 1.039 517 V CA 0.355 62.560 62.300 -0.159 0.000 1.055 517 V CB 1.247 32.918 31.823 -0.253 0.000 0.969 517 V HN 0.648 nan 8.190 nan 0.000 0.482 518 V N 3.394 123.205 119.914 -0.173 0.000 2.690 518 V HA 0.213 3.939 4.120 -0.656 0.000 0.240 518 V C 0.596 176.576 176.094 -0.190 0.000 1.078 518 V CA 1.248 63.457 62.300 -0.152 0.000 1.102 518 V CB 0.732 32.486 31.823 -0.115 0.000 0.800 518 V HN 0.997 nan 8.190 nan 0.000 0.479 519 S N -2.995 112.545 115.700 -0.267 0.000 2.645 519 S HA 0.345 4.422 4.470 -0.656 0.000 0.268 519 S C -1.709 172.684 174.600 -0.345 0.000 1.110 519 S CA -1.087 56.954 58.200 -0.266 0.000 0.823 519 S CB 0.168 63.284 63.200 -0.140 0.000 1.091 519 S HN 0.200 nan 8.310 nan 0.000 0.466 520 W N 1.308 122.522 121.300 -0.145 0.000 2.181 520 W HA 0.501 4.767 4.660 -0.657 0.000 0.335 520 W C 0.472 176.874 176.519 -0.195 0.000 1.310 520 W CA 0.202 57.455 57.345 -0.154 0.000 1.226 520 W CB 0.980 30.375 29.460 -0.109 0.000 1.155 520 W HN 0.745 nan 8.180 nan 0.000 0.565 521 V N 1.122 121.068 119.914 0.053 0.000 3.007 521 V HA 0.643 4.370 4.120 -0.656 0.000 0.311 521 V C -2.704 173.405 176.094 0.025 0.000 1.120 521 V CA -3.439 58.809 62.300 -0.087 0.000 0.980 521 V CB 1.635 33.170 31.823 -0.481 0.000 1.033 521 V HN 0.267 nan 8.190 nan 0.000 0.429 522 P HA 0.312 nan 4.420 nan 0.000 0.272 522 P C 0.626 177.998 177.300 0.120 0.000 1.240 522 P CA -0.363 62.794 63.100 0.096 0.000 0.791 522 P CB 0.599 32.368 31.700 0.115 0.000 0.978 523 R N 1.292 121.872 120.500 0.133 0.000 2.117 523 R HA -0.117 3.829 4.340 -0.656 0.000 0.243 523 R C 1.242 177.667 176.300 0.209 0.000 1.143 523 R CA 1.587 57.814 56.100 0.212 0.000 0.968 523 R CB -0.681 29.738 30.300 0.199 0.000 0.863 523 R HN 0.424 nan 8.270 nan 0.000 0.444 524 L N 0.461 121.780 121.223 0.161 0.000 2.611 524 L HA 0.097 4.043 4.340 -0.656 0.000 0.229 524 L C 0.254 177.209 176.870 0.143 0.000 1.137 524 L CA -0.557 54.366 54.840 0.139 0.000 0.901 524 L CB -0.173 41.942 42.059 0.093 0.000 1.098 524 L HN 0.137 nan 8.230 nan 0.000 0.456 525 Y N 1.964 122.292 120.300 0.046 0.000 2.717 525 Y HA 0.006 4.162 4.550 -0.657 0.000 0.330 525 Y C 0.698 176.623 175.900 0.041 0.000 1.217 525 Y CA -0.138 57.981 58.100 0.032 0.000 1.506 525 Y CB 0.359 38.825 38.460 0.011 0.000 1.268 525 Y HN 0.104 nan 8.280 nan 0.000 0.561 526 Q N 5.861 125.406 119.800 -0.424 0.000 2.303 526 Q HA 0.395 4.342 4.340 -0.656 0.000 0.257 526 Q C -1.621 174.235 176.000 -0.240 0.000 0.941 526 Q CA -0.304 55.373 55.803 -0.209 0.000 0.931 526 Q CB 0.620 29.258 28.738 -0.166 0.000 1.215 526 Q HN 0.819 nan 8.270 nan 0.000 0.437 527 L N 2.458 123.687 121.223 0.010 0.000 2.418 527 L HA 0.559 4.505 4.340 -0.656 0.000 0.265 527 L C 0.252 177.157 176.870 0.058 0.000 1.143 527 L CA -0.817 54.082 54.840 0.098 0.000 0.809 527 L CB 0.931 43.082 42.059 0.153 0.000 1.124 527 L HN 0.793 nan 8.230 nan 0.000 0.456 528 A N 2.357 125.228 122.820 0.086 0.000 2.548 528 A HA 0.226 4.152 4.320 -0.656 0.000 0.247 528 A C 0.431 178.076 177.584 0.102 0.000 1.067 528 A CA -0.129 51.958 52.037 0.083 0.000 0.757 528 A CB -0.145 18.915 19.000 0.100 0.000 0.996 528 A HN 0.706 nan 8.150 nan 0.000 0.504 529 S N 0.130 115.884 115.700 0.090 0.000 2.589 529 S HA 0.422 4.498 4.470 -0.656 0.000 0.265 529 S C 0.487 175.172 174.600 0.142 0.000 1.342 529 S CA 0.007 58.274 58.200 0.112 0.000 1.005 529 S CB 0.846 64.101 63.200 0.092 0.000 0.909 529 S HN 1.241 nan 8.310 nan 0.000 0.555 530 V N -0.988 119.039 119.914 0.187 0.000 3.019 530 V HA 1.070 4.796 4.120 -0.656 0.000 0.317 530 V C 0.315 176.583 176.094 0.291 0.000 1.094 530 V CA -0.616 61.819 62.300 0.225 0.000 1.000 530 V CB 1.408 33.367 31.823 0.226 0.000 1.060 530 V HN 0.949 nan 8.190 nan 0.000 0.443 531 G N -0.087 108.862 108.800 0.249 0.000 2.788 531 G HA2 0.558 4.125 3.960 -0.656 0.000 0.293 531 G HA3 0.558 4.125 3.960 -0.656 0.000 0.293 531 G C -0.880 174.129 174.900 0.183 0.000 1.392 531 G CA -0.213 45.054 45.100 0.278 0.000 0.810 531 G HN 1.063 nan 8.290 nan 0.000 0.508 532 S N -1.156 114.646 115.700 0.170 0.000 2.562 532 S HA 0.179 4.255 4.470 -0.656 0.000 0.281 532 S C 1.428 176.064 174.600 0.060 0.000 1.333 532 S CA -0.563 57.680 58.200 0.073 0.000 1.052 532 S CB 0.294 63.539 63.200 0.075 0.000 0.884 532 S HN 0.407 nan 8.310 nan 0.000 0.506 533 L N 3.237 124.481 121.223 0.035 0.000 2.492 533 L HA 0.226 4.172 4.340 -0.656 0.000 0.223 533 L C 1.265 178.152 176.870 0.028 0.000 1.132 533 L CA 0.029 54.893 54.840 0.040 0.000 0.850 533 L CB -0.596 41.486 42.059 0.039 0.000 0.966 533 L HN 0.673 nan 8.230 nan 0.000 0.454 534 A N 0.357 123.188 122.820 0.020 0.000 2.354 534 A HA 0.349 4.276 4.320 -0.656 0.000 0.281 534 A C 1.126 178.722 177.584 0.020 0.000 1.174 534 A CA 0.003 52.049 52.037 0.015 0.000 0.828 534 A CB 0.090 19.094 19.000 0.007 0.000 1.099 534 A HN 0.313 nan 8.150 nan 0.000 0.516 535 T N 0.528 115.093 114.554 0.018 0.000 3.069 535 T HA 0.313 4.269 4.350 -0.656 0.000 0.252 535 T C 0.878 175.585 174.700 0.012 0.000 1.053 535 T CA 0.380 62.491 62.100 0.018 0.000 0.964 535 T CB -0.178 68.701 68.868 0.019 0.000 1.005 535 T HN 0.928 nan 8.240 nan 0.000 0.532 536 G N 2.042 110.848 108.800 0.009 0.000 2.432 536 G HA2 0.481 4.047 3.960 -0.656 0.000 0.239 536 G HA3 0.481 4.047 3.960 -0.656 0.000 0.239 536 G C -0.283 174.619 174.900 0.004 0.000 1.291 536 G CA -0.866 44.238 45.100 0.006 0.000 0.863 536 G HN 0.855 nan 8.290 nan 0.000 0.560 537 R N 1.135 121.637 120.500 0.003 0.000 2.707 537 R HA 0.607 4.553 4.340 -0.656 0.000 0.272 537 R C -0.893 175.406 176.300 -0.000 0.000 1.011 537 R CA -1.083 55.018 56.100 0.001 0.000 0.893 537 R CB 1.318 31.619 30.300 0.000 0.000 1.233 537 R HN 0.337 nan 8.270 nan 0.000 0.464 538 M N 3.111 122.710 119.600 -0.002 0.000 2.472 538 M HA 0.233 4.319 4.480 -0.656 0.000 0.331 538 M C 0.821 177.119 176.300 -0.002 0.000 1.170 538 M CA -1.056 54.243 55.300 -0.002 0.000 1.009 538 M CB 1.289 33.887 32.600 -0.002 0.000 1.672 538 M HN 0.827 nan 8.290 nan 0.000 0.453 539 L N 2.243 123.464 121.223 -0.002 0.000 2.017 539 L HA -0.019 3.927 4.340 -0.656 0.000 0.208 539 L C 0.428 177.296 176.870 -0.003 0.000 1.073 539 L CA 2.133 56.972 54.840 -0.002 0.000 0.745 539 L CB 0.013 42.071 42.059 -0.002 0.000 0.894 539 L HN 0.880 nan 8.230 nan 0.000 0.432 540 K N 0.000 120.398 120.400 -0.003 0.000 2.780 540 K HA 0.000 3.926 4.320 -0.656 0.000 0.191 540 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 540 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 540 K HN 0.000 nan 8.250 nan 0.000 0.543