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 2a8h_1_A DATA FIRST_RESID 217 DATA SEQUENCE DPDPMKNTcK LLVVADHRFY RYMGRGEEST TTNYLIELID RVDDIYRNTA DATA SEQUENCE WDNAGFKGYG IQIEQIRILK SPQEVKPGEK HYNMAKSYPN EEKDAWDVKM DATA SEQUENCE LLEQFSFDIA EEASKVcLAH LFTYQDFDMG TLGLAYVGSP RANSHGGVcP DATA SEQUENCE KAYYSPVGKK NIYLNSGLTS TKNYGKTILT KEADLVTTHE LGHNFGAEHD DATA SEQUENCE PDGLAEcAPN EDQGGKYVMY PIAVSGDHEN NKMFSQcSKQ SIYKTIESKA DATA SEQUENCE QEcFQERSN 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 217 D HA 0.000 nan 4.640 nan 0.000 0.175 217 D C 0.000 176.486 176.300 0.311 0.000 2.045 217 D CA 0.000 54.167 54.000 0.279 0.000 0.868 217 D CB 0.000 40.894 40.800 0.156 0.000 0.688 218 P HA 0.287 nan 4.420 nan 0.000 0.275 218 P C -0.806 176.516 177.300 0.037 0.000 1.227 218 P CA -0.335 62.792 63.100 0.045 0.000 0.781 218 P CB 0.539 32.089 31.700 -0.250 0.000 0.906 219 D N 2.664 123.104 120.400 0.067 0.000 2.380 219 D HA 0.142 4.782 4.640 -0.000 0.000 0.230 219 D C -1.711 174.585 176.300 -0.008 0.000 1.154 219 D CA -2.263 51.768 54.000 0.051 0.000 0.859 219 D CB 0.929 41.787 40.800 0.097 0.000 1.045 219 D HN 0.067 nan 8.370 nan 0.000 0.495 220 P HA -0.098 nan 4.420 nan 0.000 0.221 220 P C 1.439 178.734 177.300 -0.009 0.000 1.145 220 P CA 0.876 63.951 63.100 -0.042 0.000 0.795 220 P CB 0.184 31.867 31.700 -0.028 0.000 0.775 221 M N -1.336 118.275 119.600 0.018 0.000 2.492 221 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 221 M C 0.399 176.743 176.300 0.072 0.000 1.090 221 M CA 1.371 56.693 55.300 0.037 0.000 1.110 221 M CB -0.436 32.187 32.600 0.037 0.000 1.407 221 M HN -0.116 nan 8.290 nan 0.000 0.470 222 K N 1.122 121.583 120.400 0.102 0.000 3.146 222 K HA 0.278 4.598 4.320 -0.000 0.000 0.168 222 K C -0.165 176.638 176.600 0.338 0.000 1.075 222 K CA 0.027 56.438 56.287 0.206 0.000 0.843 222 K CB -0.182 32.422 32.500 0.174 0.000 1.002 222 K HN 0.478 nan 8.250 nan 0.000 0.597 223 N N -1.178 117.672 118.700 0.251 0.000 2.184 223 N HA 0.042 4.782 4.740 -0.000 0.000 0.234 223 N C -0.746 174.883 175.510 0.198 0.000 1.282 223 N CA -0.472 52.684 53.050 0.176 0.000 0.877 223 N CB 0.936 39.239 38.487 -0.307 0.000 1.184 223 N HN -0.171 nan 8.380 nan 0.000 0.510 224 T N 0.867 115.468 114.554 0.078 0.000 2.928 224 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 224 T C -1.214 173.217 174.700 -0.449 0.000 1.000 224 T CA -0.476 61.537 62.100 -0.145 0.000 0.989 224 T CB 1.856 70.689 68.868 -0.058 0.000 1.005 224 T HN 0.238 nan 8.240 nan 0.000 0.442 225 c N 5.874 124.079 118.600 -0.659 0.000 2.281 225 c HA 0.477 5.047 4.570 -0.000 0.000 0.336 225 c C 0.128 174.084 174.090 -0.224 0.000 1.217 225 c CA -0.826 55.133 56.329 -0.618 0.000 1.730 225 c CB -1.213 40.912 42.510 -0.642 0.000 2.338 225 c HN 0.640 nan 8.230 nan 0.000 0.521 226 K N 6.272 126.589 120.400 -0.138 0.000 2.205 226 K HA 0.504 4.824 4.320 -0.000 0.000 0.279 226 K C -0.444 176.139 176.600 -0.027 0.000 1.027 226 K CA -0.045 56.206 56.287 -0.061 0.000 0.932 226 K CB 1.259 33.737 32.500 -0.036 0.000 1.032 226 K HN 0.714 nan 8.250 nan 0.000 0.466 227 L N 2.728 123.952 121.223 0.001 0.000 2.331 227 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 227 L C -0.233 176.672 176.870 0.058 0.000 1.022 227 L CA -1.401 53.465 54.840 0.042 0.000 0.812 227 L CB 1.158 43.257 42.059 0.066 0.000 1.257 227 L HN 0.324 nan 8.230 nan 0.000 0.435 228 L N 2.785 124.058 121.223 0.083 0.000 2.272 228 L HA 0.531 4.870 4.340 -0.000 0.000 0.289 228 L C -0.748 176.229 176.870 0.179 0.000 1.032 228 L CA -0.068 54.835 54.840 0.104 0.000 0.810 228 L CB 1.539 43.643 42.059 0.074 0.000 1.205 228 L HN 0.272 nan 8.230 nan 0.000 0.422 229 V N 6.218 126.242 119.914 0.183 0.000 2.384 229 V HA 0.518 4.637 4.120 -0.000 0.000 0.287 229 V C -0.411 175.822 176.094 0.230 0.000 1.020 229 V CA -0.554 61.900 62.300 0.257 0.000 0.850 229 V CB 1.866 33.819 31.823 0.216 0.000 0.987 229 V HN 0.572 nan 8.190 nan 0.000 0.436 230 V N 4.235 124.310 119.914 0.268 0.000 2.459 230 V HA 0.780 4.900 4.120 -0.000 0.000 0.295 230 V C 0.286 176.490 176.094 0.183 0.000 1.029 230 V CA -0.581 61.860 62.300 0.235 0.000 0.874 230 V CB 1.865 33.883 31.823 0.324 0.000 0.985 230 V HN 0.937 nan 8.190 nan 0.000 0.438 231 A N 3.685 126.598 122.820 0.155 0.000 2.258 231 A HA 0.699 5.019 4.320 -0.000 0.000 0.316 231 A C -0.152 177.573 177.584 0.236 0.000 1.279 231 A CA -0.677 51.438 52.037 0.130 0.000 0.876 231 A CB 0.437 19.528 19.000 0.152 0.000 1.170 231 A HN 0.907 nan 8.150 nan 0.000 0.520 232 D N 1.522 122.075 120.400 0.255 0.000 2.414 232 D HA -0.020 4.620 4.640 -0.000 0.000 0.251 232 D C 1.249 177.696 176.300 0.245 0.000 1.252 232 D CA 0.113 54.263 54.000 0.250 0.000 0.999 232 D CB 0.075 41.003 40.800 0.214 0.000 1.093 232 D HN 0.693 nan 8.370 nan 0.000 0.515 233 H N -0.363 118.844 119.070 0.228 0.000 2.457 233 H HA 0.031 4.587 4.556 -0.000 0.000 0.294 233 H C 1.372 176.881 175.328 0.302 0.000 1.064 233 H CA 0.766 56.952 56.048 0.230 0.000 1.330 233 H CB -0.078 29.768 29.762 0.140 0.000 1.395 233 H HN 0.357 nan 8.280 nan 0.000 0.541 234 R N -0.426 119.943 120.500 -0.218 0.000 2.092 234 R HA -0.059 4.280 4.340 -0.000 0.000 0.231 234 R C 2.111 178.637 176.300 0.378 0.000 1.119 234 R CA 1.356 57.574 56.100 0.196 0.000 0.970 234 R CB -0.377 30.005 30.300 0.136 0.000 0.864 234 R HN 0.248 nan 8.270 nan 0.000 0.440 235 F N 0.413 120.475 119.950 0.186 0.000 2.149 235 F HA -0.180 4.347 4.527 -0.000 0.000 0.294 235 F C 2.303 178.141 175.800 0.064 0.000 1.095 235 F CA 1.042 59.133 58.000 0.151 0.000 1.276 235 F CB -0.371 38.742 39.000 0.188 0.000 1.023 235 F HN -0.094 nan 8.300 nan 0.000 0.480 236 Y N 1.328 121.756 120.300 0.213 0.000 2.102 236 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 236 Y C 2.488 178.323 175.900 -0.110 0.000 1.178 236 Y CA 2.281 60.427 58.100 0.077 0.000 1.146 236 Y CB -0.498 38.026 38.460 0.108 0.000 0.968 236 Y HN -0.016 nan 8.280 nan 0.000 0.504 237 R N -1.904 118.494 120.500 -0.170 0.000 2.062 237 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 237 R C 2.084 177.979 176.300 -0.675 0.000 1.125 237 R CA 1.718 57.521 56.100 -0.495 0.000 0.966 237 R CB -0.571 29.398 30.300 -0.553 0.000 0.861 237 R HN 0.396 nan 8.270 nan 0.000 0.433 238 Y N -0.361 119.697 120.300 -0.403 0.000 2.201 238 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 238 Y C 2.447 177.894 175.900 -0.754 0.000 1.119 238 Y CA 0.610 58.322 58.100 -0.647 0.000 1.127 238 Y CB -0.094 37.756 38.460 -1.017 0.000 1.019 238 Y HN -0.117 nan 8.280 nan 0.000 0.514 239 M N -0.574 118.551 119.600 -0.792 0.000 2.160 239 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 239 M C 2.086 177.974 176.300 -0.686 0.000 1.073 239 M CA 1.442 56.187 55.300 -0.925 0.000 1.142 239 M CB -1.524 30.060 32.600 -1.694 0.000 1.358 239 M HN 0.358 nan 8.290 nan 0.000 0.422 240 G N -0.473 107.996 108.800 -0.552 0.000 3.088 240 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.212 240 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.212 240 G C 0.533 175.204 174.900 -0.381 0.000 1.173 240 G CA -0.256 44.635 45.100 -0.348 0.000 0.779 240 G HN 0.402 nan 8.290 nan 0.000 0.540 241 R N -0.777 119.475 120.500 -0.413 0.000 3.741 241 R HA -0.202 4.138 4.340 -0.000 0.000 0.292 241 R C 1.382 177.420 176.300 -0.437 0.000 1.176 241 R CA 0.901 56.783 56.100 -0.363 0.000 0.794 241 R CB -2.307 27.847 30.300 -0.244 0.000 1.213 241 R HN 1.308 nan 8.270 nan 0.000 0.494 242 G N 0.047 108.409 108.800 -0.731 0.000 2.221 242 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.265 242 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.265 242 G C -0.231 174.220 174.900 -0.749 0.000 1.041 242 G CA 0.807 45.282 45.100 -1.041 0.000 0.807 242 G HN 0.536 nan 8.290 nan 0.000 0.502 243 E N -1.044 118.790 120.200 -0.610 0.000 2.246 243 E HA 0.354 4.703 4.350 -0.000 0.000 0.266 243 E C 0.831 177.429 176.600 -0.003 0.000 0.880 243 E CA -0.440 55.855 56.400 -0.176 0.000 0.762 243 E CB 1.639 31.264 29.700 -0.125 0.000 1.180 243 E HN 0.297 nan 8.360 nan 0.000 0.416 244 E N 2.246 122.563 120.200 0.196 0.000 2.058 244 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 244 E C 1.670 178.351 176.600 0.135 0.000 0.997 244 E CA 2.185 58.730 56.400 0.241 0.000 0.801 244 E CB 0.163 29.975 29.700 0.186 0.000 0.746 244 E HN 0.499 nan 8.360 nan 0.000 0.450 245 S N -0.456 115.292 115.700 0.081 0.000 2.368 245 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 245 S C 2.122 176.757 174.600 0.058 0.000 1.030 245 S CA 1.619 59.855 58.200 0.059 0.000 0.999 245 S CB -0.846 62.377 63.200 0.038 0.000 0.844 245 S HN 0.290 nan 8.310 nan 0.000 0.459 246 T N 2.299 116.874 114.554 0.035 0.000 2.674 246 T HA -0.079 4.270 4.350 -0.000 0.000 0.265 246 T C 2.062 176.815 174.700 0.089 0.000 1.039 246 T CA 1.965 64.084 62.100 0.032 0.000 1.150 246 T CB -1.175 67.671 68.868 -0.037 0.000 0.864 246 T HN 0.588 nan 8.240 nan 0.000 0.427 247 T N 2.149 116.758 114.554 0.092 0.000 2.652 247 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 247 T C 2.312 177.144 174.700 0.220 0.000 1.039 247 T CA 1.866 64.088 62.100 0.203 0.000 1.153 247 T CB -0.950 68.089 68.868 0.285 0.000 0.863 247 T HN 0.413 nan 8.240 nan 0.000 0.428 248 T N 2.720 117.367 114.554 0.155 0.000 2.652 248 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 248 T C 2.051 176.803 174.700 0.087 0.000 1.039 248 T CA 1.312 63.477 62.100 0.107 0.000 1.153 248 T CB -0.481 68.439 68.868 0.087 0.000 0.863 248 T HN 0.301 nan 8.240 nan 0.000 0.428 249 N N 0.361 119.115 118.700 0.090 0.000 2.120 249 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 249 N C 1.558 177.110 175.510 0.070 0.000 1.024 249 N CA 0.972 54.060 53.050 0.064 0.000 0.852 249 N CB -0.645 37.877 38.487 0.057 0.000 1.003 249 N HN 0.495 nan 8.380 nan 0.000 0.424 250 Y N 1.442 121.754 120.300 0.019 0.000 2.165 250 Y HA -0.128 4.421 4.550 -0.000 0.000 0.286 250 Y C 2.124 178.016 175.900 -0.013 0.000 1.155 250 Y CA 1.489 59.605 58.100 0.027 0.000 1.164 250 Y CB -0.213 38.290 38.460 0.072 0.000 0.978 250 Y HN -0.001 nan 8.280 nan 0.000 0.513 251 L N -0.847 120.422 121.223 0.076 0.000 2.095 251 L HA -0.152 4.188 4.340 -0.000 0.000 0.204 251 L C 2.375 179.165 176.870 -0.133 0.000 1.080 251 L CA 0.762 55.515 54.840 -0.144 0.000 0.759 251 L CB -0.430 41.481 42.059 -0.247 0.000 0.914 251 L HN 0.244 nan 8.230 nan 0.000 0.439 252 I N 0.036 120.569 120.570 -0.062 0.000 2.208 252 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 252 I C 2.448 178.524 176.117 -0.067 0.000 1.097 252 I CA 1.567 62.840 61.300 -0.045 0.000 1.363 252 I CB -0.246 37.745 38.000 -0.015 0.000 1.051 252 I HN 0.362 nan 8.210 nan 0.000 0.413 253 E N 0.599 120.739 120.200 -0.100 0.000 2.072 253 E HA -0.221 4.129 4.350 -0.000 0.000 0.190 253 E C 2.267 178.779 176.600 -0.147 0.000 0.982 253 E CA 0.907 57.235 56.400 -0.121 0.000 0.803 253 E CB -0.118 29.492 29.700 -0.150 0.000 0.755 253 E HN 0.422 nan 8.360 nan 0.000 0.453 254 L N 1.195 122.282 121.223 -0.226 0.000 1.990 254 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 254 L C 2.265 179.101 176.870 -0.057 0.000 1.072 254 L CA 1.239 55.977 54.840 -0.170 0.000 0.755 254 L CB -0.136 41.806 42.059 -0.194 0.000 0.889 254 L HN 0.140 nan 8.230 nan 0.000 0.432 255 I N 0.006 120.545 120.570 -0.051 0.000 2.202 255 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 255 I C 2.256 178.366 176.117 -0.012 0.000 1.091 255 I CA 1.824 63.117 61.300 -0.013 0.000 1.368 255 I CB -1.365 36.629 38.000 -0.010 0.000 1.058 255 I HN 0.445 nan 8.210 nan 0.000 0.410 256 D N 0.880 121.266 120.400 -0.023 0.000 2.133 256 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 256 D C 2.352 178.654 176.300 0.003 0.000 0.997 256 D CA 1.492 55.485 54.000 -0.012 0.000 0.840 256 D CB 0.082 40.870 40.800 -0.020 0.000 0.947 256 D HN 0.189 nan 8.370 nan 0.000 0.452 257 R N -0.417 120.079 120.500 -0.007 0.000 2.092 257 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 257 R C 2.433 178.765 176.300 0.053 0.000 1.119 257 R CA 0.957 57.063 56.100 0.011 0.000 0.970 257 R CB -0.233 30.061 30.300 -0.011 0.000 0.864 257 R HN 0.171 nan 8.270 nan 0.000 0.440 258 V N 1.452 121.407 119.914 0.068 0.000 2.343 258 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 258 V C 1.873 178.084 176.094 0.196 0.000 1.051 258 V CA 2.110 64.495 62.300 0.142 0.000 1.036 258 V CB -0.523 31.366 31.823 0.109 0.000 0.654 258 V HN 0.301 nan 8.190 nan 0.000 0.451 259 D N 0.262 120.720 120.400 0.096 0.000 2.149 259 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 259 D C 1.752 178.138 176.300 0.144 0.000 0.990 259 D CA 1.428 55.486 54.000 0.097 0.000 0.839 259 D CB -0.150 40.669 40.800 0.032 0.000 0.948 259 D HN 0.413 nan 8.370 nan 0.000 0.460 260 D N -0.397 120.063 120.400 0.101 0.000 2.144 260 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 260 D C 2.228 178.584 176.300 0.094 0.000 0.984 260 D CA 0.607 54.653 54.000 0.077 0.000 0.834 260 D CB -0.222 40.603 40.800 0.043 0.000 0.955 260 D HN 0.385 nan 8.370 nan 0.000 0.465 261 I N -0.028 120.621 120.570 0.131 0.000 2.142 261 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 261 I C 2.188 178.380 176.117 0.124 0.000 1.078 261 I CA 1.073 62.436 61.300 0.105 0.000 1.343 261 I CB -0.336 37.724 38.000 0.100 0.000 1.046 261 I HN -0.038 nan 8.210 nan 0.000 0.405 262 Y N 0.488 120.874 120.300 0.142 0.000 2.097 262 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 262 Y C 2.817 178.808 175.900 0.152 0.000 1.152 262 Y CA 1.584 59.803 58.100 0.198 0.000 1.136 262 Y CB -0.523 38.012 38.460 0.125 0.000 0.975 262 Y HN -0.018 nan 8.280 nan 0.000 0.498 263 R N 0.279 120.937 120.500 0.264 0.000 2.127 263 R HA -0.165 4.174 4.340 -0.000 0.000 0.238 263 R C 1.199 177.541 176.300 0.070 0.000 1.134 263 R CA 1.513 57.710 56.100 0.162 0.000 0.975 263 R CB -0.166 30.193 30.300 0.098 0.000 0.865 263 R HN 0.369 nan 8.270 nan 0.000 0.447 264 N N -0.172 118.543 118.700 0.024 0.000 2.398 264 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 264 N C -0.332 175.096 175.510 -0.137 0.000 1.122 264 N CA 0.450 53.476 53.050 -0.040 0.000 0.866 264 N CB 0.525 38.996 38.487 -0.027 0.000 0.970 264 N HN 0.043 nan 8.380 nan 0.000 0.462 265 T N 1.083 115.486 114.554 -0.252 0.000 2.814 265 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 265 T C 0.259 174.566 174.700 -0.654 0.000 0.956 265 T CA -0.451 61.291 62.100 -0.596 0.000 1.123 265 T CB 1.340 69.521 68.868 -1.145 0.000 0.902 265 T HN 0.085 nan 8.240 nan 0.000 0.528 266 A N 3.251 125.786 122.820 -0.475 0.000 2.294 266 A HA 0.373 4.693 4.320 -0.000 0.000 0.316 266 A C 0.549 177.934 177.584 -0.331 0.000 1.359 266 A CA -0.816 51.050 52.037 -0.285 0.000 0.956 266 A CB -0.131 18.792 19.000 -0.129 0.000 1.155 266 A HN 1.111 nan 8.150 nan 0.000 0.544 267 W N 1.055 122.390 121.300 0.058 0.000 2.467 267 W HA -0.042 4.618 4.660 -0.000 0.000 0.275 267 W C 0.968 177.281 176.519 -0.344 0.000 1.239 267 W CA 1.017 58.336 57.345 -0.043 0.000 1.266 267 W CB 0.253 29.812 29.460 0.166 0.000 1.112 267 W HN 0.813 nan 8.180 nan 0.000 0.576 268 D N -1.135 119.091 120.400 -0.290 0.000 2.424 268 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 268 D C 0.230 176.419 176.300 -0.185 0.000 1.150 268 D CA 0.006 53.721 54.000 -0.475 0.000 0.831 268 D CB -1.250 39.141 40.800 -0.682 0.000 0.981 268 D HN 0.055 nan 8.370 nan 0.000 0.500 269 N N -0.295 118.331 118.700 -0.122 0.000 2.693 269 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 269 N C 0.346 175.827 175.510 -0.049 0.000 1.119 269 N CA 1.094 54.095 53.050 -0.082 0.000 0.717 269 N CB -1.168 37.278 38.487 -0.069 0.000 1.071 269 N HN 0.576 nan 8.380 nan 0.000 0.555 270 A N -0.145 122.658 122.820 -0.029 0.000 2.446 270 A HA 0.735 5.055 4.320 -0.000 0.000 0.199 270 A C 1.382 178.991 177.584 0.041 0.000 1.677 270 A CA 0.577 52.618 52.037 0.007 0.000 1.600 270 A CB -0.337 18.673 19.000 0.017 0.000 1.583 270 A HN 0.214 nan 8.150 nan 0.000 0.551 271 G N -1.168 107.689 108.800 0.094 0.000 3.453 271 G HA2 0.378 4.338 3.960 -0.000 0.000 0.263 271 G HA3 0.378 4.338 3.960 -0.000 0.000 0.263 271 G C -0.398 174.631 174.900 0.215 0.000 1.060 271 G CA 0.007 45.178 45.100 0.119 0.000 0.793 271 G HN 0.235 nan 8.290 nan 0.000 0.532 272 F N 3.075 123.091 119.950 0.110 0.000 2.567 272 F HA 0.451 4.978 4.527 -0.000 0.000 0.352 272 F C 0.765 176.790 175.800 0.374 0.000 1.229 272 F CA -0.837 57.331 58.000 0.280 0.000 1.228 272 F CB -0.167 38.984 39.000 0.251 0.000 1.568 272 F HN 0.147 nan 8.300 nan 0.000 0.634 273 K N 0.581 121.089 120.400 0.179 0.000 2.466 273 K HA 0.817 5.137 4.320 -0.000 0.000 0.277 273 K C 0.365 176.961 176.600 -0.008 0.000 1.039 273 K CA -0.717 55.657 56.287 0.145 0.000 0.904 273 K CB 1.309 33.823 32.500 0.022 0.000 1.506 273 K HN 0.217 nan 8.250 nan 0.000 0.441 274 G N -0.812 107.993 108.800 0.008 0.000 2.175 274 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 274 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 274 G C -0.799 174.020 174.900 -0.136 0.000 0.982 274 G CA 0.197 45.238 45.100 -0.098 0.000 0.641 274 G HN 0.441 nan 8.290 nan 0.000 0.527 275 Y N 0.939 121.365 120.300 0.211 0.000 2.335 275 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 275 Y C 1.185 177.266 175.900 0.302 0.000 1.094 275 Y CA 0.836 59.121 58.100 0.308 0.000 1.253 275 Y CB 1.547 40.295 38.460 0.479 0.000 1.203 275 Y HN 0.417 nan 8.280 nan 0.000 0.508 276 G N 2.631 111.608 108.800 0.296 0.000 2.749 276 G HA2 0.644 4.604 3.960 -0.000 0.000 0.300 276 G HA3 0.644 4.604 3.960 -0.000 0.000 0.300 276 G C -1.716 173.179 174.900 -0.008 0.000 1.352 276 G CA -0.952 44.233 45.100 0.141 0.000 0.789 276 G HN 0.642 nan 8.290 nan 0.000 0.509 277 I N -2.346 118.181 120.570 -0.071 0.000 2.730 277 I HA 0.754 4.924 4.170 -0.000 0.000 0.298 277 I C -1.442 174.639 176.117 -0.059 0.000 1.089 277 I CA -0.910 60.329 61.300 -0.101 0.000 1.041 277 I CB 2.200 40.102 38.000 -0.164 0.000 1.235 277 I HN 0.570 nan 8.210 nan 0.000 0.423 278 Q N 4.504 124.274 119.800 -0.051 0.000 2.416 278 Q HA 0.571 4.911 4.340 -0.000 0.000 0.281 278 Q C -1.182 174.809 176.000 -0.015 0.000 1.067 278 Q CA -0.920 54.867 55.803 -0.028 0.000 0.809 278 Q CB 3.567 32.291 28.738 -0.024 0.000 1.418 278 Q HN 0.663 nan 8.270 nan 0.000 0.411 279 I N 2.047 122.617 120.570 -0.001 0.000 2.436 279 I HA -0.039 4.131 4.170 -0.000 0.000 0.289 279 I C 1.262 177.386 176.117 0.011 0.000 1.083 279 I CA 0.240 61.549 61.300 0.015 0.000 1.372 279 I CB 0.706 38.719 38.000 0.022 0.000 1.408 279 I HN 0.771 nan 8.210 nan 0.000 0.516 280 E N 5.349 125.557 120.200 0.014 0.000 2.076 280 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 280 E C 0.387 176.998 176.600 0.018 0.000 0.979 280 E CA 1.203 57.609 56.400 0.010 0.000 0.807 280 E CB 0.348 30.050 29.700 0.004 0.000 0.761 280 E HN 0.659 nan 8.360 nan 0.000 0.454 281 Q N -0.256 119.562 119.800 0.030 0.000 2.295 281 Q HA 0.416 4.756 4.340 -0.000 0.000 0.268 281 Q C -1.721 174.314 176.000 0.058 0.000 1.010 281 Q CA -0.682 55.144 55.803 0.038 0.000 0.856 281 Q CB 1.153 29.911 28.738 0.033 0.000 1.349 281 Q HN 0.132 nan 8.270 nan 0.000 0.412 282 I N 2.660 123.265 120.570 0.059 0.000 2.493 282 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 282 I C -0.365 175.802 176.117 0.082 0.000 0.998 282 I CA -0.426 60.919 61.300 0.075 0.000 1.137 282 I CB 1.851 39.888 38.000 0.061 0.000 1.310 282 I HN 0.493 nan 8.210 nan 0.000 0.445 283 R N 6.371 126.935 120.500 0.108 0.000 2.513 283 R HA 0.674 5.014 4.340 -0.000 0.000 0.301 283 R C -1.722 174.653 176.300 0.124 0.000 0.968 283 R CA -0.485 55.683 56.100 0.113 0.000 0.872 283 R CB 1.092 31.479 30.300 0.144 0.000 1.177 283 R HN 0.553 nan 8.270 nan 0.000 0.444 284 I N 6.626 127.252 120.570 0.093 0.000 2.378 284 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 284 I C -0.444 175.677 176.117 0.008 0.000 0.992 284 I CA -0.822 60.528 61.300 0.084 0.000 1.154 284 I CB 1.710 39.763 38.000 0.089 0.000 1.315 284 I HN 0.599 nan 8.210 nan 0.000 0.448 285 L N 6.720 127.958 121.223 0.026 0.000 2.283 285 L HA 0.388 4.727 4.340 -0.000 0.000 0.281 285 L C 1.315 178.092 176.870 -0.154 0.000 1.033 285 L CA -0.492 54.340 54.840 -0.014 0.000 0.848 285 L CB 1.071 43.194 42.059 0.108 0.000 1.226 285 L HN 0.570 nan 8.230 nan 0.000 0.429 286 K N 0.739 120.915 120.400 -0.373 0.000 2.103 286 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 286 K C 0.428 176.907 176.600 -0.201 0.000 1.052 286 K CA 0.712 56.568 56.287 -0.718 0.000 0.945 286 K CB 0.177 32.277 32.500 -0.667 0.000 0.722 286 K HN 0.453 nan 8.250 nan 0.000 0.443 287 S N 0.196 115.840 115.700 -0.094 0.000 2.599 287 S HA 0.365 4.835 4.470 -0.000 0.000 0.287 287 S C -2.734 171.760 174.600 -0.177 0.000 1.105 287 S CA -1.414 56.738 58.200 -0.080 0.000 0.899 287 S CB 2.135 65.283 63.200 -0.086 0.000 1.100 287 S HN -0.061 nan 8.310 nan 0.000 0.482 288 P HA 0.075 nan 4.420 nan 0.000 0.268 288 P C -0.954 176.221 177.300 -0.209 0.000 1.208 288 P CA -0.270 62.515 63.100 -0.526 0.000 0.777 288 P CB 0.260 31.587 31.700 -0.622 0.000 0.875 289 Q N 2.152 121.868 119.800 -0.141 0.000 2.286 289 Q HA 0.034 4.374 4.340 -0.000 0.000 0.265 289 Q C -0.180 175.750 176.000 -0.118 0.000 1.080 289 Q CA 0.341 56.021 55.803 -0.205 0.000 0.906 289 Q CB -0.249 28.227 28.738 -0.437 0.000 1.227 289 Q HN 0.203 nan 8.270 nan 0.000 0.409 290 E N 2.617 122.751 120.200 -0.109 0.000 2.417 290 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 290 E C -0.929 175.647 176.600 -0.041 0.000 1.000 290 E CA 0.074 56.437 56.400 -0.062 0.000 0.919 290 E CB 0.919 30.586 29.700 -0.056 0.000 0.955 290 E HN 0.386 nan 8.360 nan 0.000 0.455 291 V N 4.132 124.041 119.914 -0.008 0.000 2.709 291 V HA 0.213 4.333 4.120 -0.000 0.000 0.308 291 V C 0.135 176.239 176.094 0.017 0.000 1.062 291 V CA -0.835 61.475 62.300 0.016 0.000 0.901 291 V CB 2.166 34.020 31.823 0.052 0.000 1.003 291 V HN 0.529 nan 8.190 nan 0.000 0.425 292 K N 5.005 125.416 120.400 0.019 0.000 2.102 292 K HA 0.432 4.752 4.320 -0.000 0.000 0.244 292 K C -2.398 174.214 176.600 0.020 0.000 1.021 292 K CA -1.449 54.848 56.287 0.016 0.000 0.913 292 K CB 0.391 32.901 32.500 0.016 0.000 1.062 292 K HN 0.419 nan 8.250 nan 0.000 0.485 293 P HA -0.088 nan 4.420 nan 0.000 0.267 293 P C 0.542 177.853 177.300 0.019 0.000 1.200 293 P CA 0.576 63.687 63.100 0.018 0.000 0.772 293 P CB 0.288 31.997 31.700 0.015 0.000 0.855 294 G N 0.884 109.698 108.800 0.022 0.000 2.205 294 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.269 294 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.269 294 G C 0.134 175.038 174.900 0.006 0.000 0.977 294 G CA 0.355 45.467 45.100 0.020 0.000 0.652 294 G HN 0.636 nan 8.290 nan 0.000 0.539 295 E N 0.099 120.306 120.200 0.011 0.000 2.222 295 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 295 E C 0.237 176.842 176.600 0.009 0.000 0.982 295 E CA -0.677 55.730 56.400 0.011 0.000 0.842 295 E CB 0.853 30.573 29.700 0.034 0.000 1.144 295 E HN 0.513 nan 8.360 nan 0.000 0.397 296 K N 1.321 121.730 120.400 0.014 0.000 2.532 296 K HA 0.558 4.878 4.320 -0.000 0.000 0.265 296 K C -1.588 175.137 176.600 0.209 0.000 0.948 296 K CA -0.890 55.427 56.287 0.049 0.000 0.842 296 K CB 2.122 34.509 32.500 -0.188 0.000 1.392 296 K HN 0.544 nan 8.250 nan 0.000 0.436 297 H N 0.488 119.691 119.070 0.221 0.000 3.046 297 H HA 0.150 4.706 4.556 -0.000 0.000 0.363 297 H C -0.056 175.456 175.328 0.308 0.000 1.203 297 H CA -0.789 55.392 56.048 0.222 0.000 1.169 297 H CB 1.098 30.917 29.762 0.095 0.000 1.851 297 H HN 0.724 nan 8.280 nan 0.000 0.546 298 Y N 2.323 122.568 120.300 -0.091 0.000 2.274 298 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 298 Y C 1.273 177.290 175.900 0.195 0.000 1.145 298 Y CA 1.590 59.636 58.100 -0.090 0.000 1.203 298 Y CB -0.336 38.036 38.460 -0.146 0.000 0.984 298 Y HN 0.479 nan 8.280 nan 0.000 0.533 299 N N 1.197 119.845 118.700 -0.086 0.000 2.314 299 N HA 0.050 4.790 4.740 -0.000 0.000 0.200 299 N C 0.119 175.829 175.510 0.333 0.000 1.135 299 N CA 0.020 53.141 53.050 0.118 0.000 0.835 299 N CB -0.355 38.078 38.487 -0.089 0.000 0.989 299 N HN 0.621 nan 8.380 nan 0.000 0.478 300 M N -1.635 118.200 119.600 0.391 0.000 2.241 300 M HA 0.357 4.837 4.480 -0.000 0.000 0.335 300 M C 1.082 177.621 176.300 0.398 0.000 1.122 300 M CA -0.163 55.322 55.300 0.309 0.000 1.164 300 M CB 1.183 33.961 32.600 0.296 0.000 1.459 300 M HN -0.076 nan 8.290 nan 0.000 0.461 301 A N 2.626 125.573 122.820 0.213 0.000 2.019 301 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 301 A C 0.741 178.483 177.584 0.263 0.000 1.164 301 A CA 0.999 53.181 52.037 0.241 0.000 0.644 301 A CB -0.494 18.552 19.000 0.077 0.000 0.805 301 A HN 0.838 nan 8.150 nan 0.000 0.449 302 K N 1.012 121.536 120.400 0.207 0.000 2.205 302 K HA 0.414 4.734 4.320 -0.000 0.000 0.279 302 K C -0.699 175.950 176.600 0.082 0.000 1.027 302 K CA -0.226 56.132 56.287 0.118 0.000 0.932 302 K CB 1.011 33.547 32.500 0.060 0.000 1.032 302 K HN 0.062 nan 8.250 nan 0.000 0.466 303 S N 2.220 117.913 115.700 -0.012 0.000 2.481 303 S HA 0.072 4.542 4.470 -0.000 0.000 0.276 303 S C -0.826 173.504 174.600 -0.450 0.000 1.247 303 S CA -0.474 57.606 58.200 -0.200 0.000 1.053 303 S CB -0.167 63.010 63.200 -0.038 0.000 0.925 303 S HN 0.466 nan 8.310 nan 0.000 0.491 304 Y N 6.104 125.663 120.300 -1.235 0.000 2.377 304 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 304 Y C -2.088 173.481 175.900 -0.552 0.000 1.011 304 Y CA -2.252 55.251 58.100 -0.996 0.000 1.093 304 Y CB 1.796 39.374 38.460 -1.470 0.000 1.201 304 Y HN 0.418 nan 8.280 nan 0.000 0.455 305 P HA -0.028 nan 4.420 nan 0.000 0.224 305 P C -0.593 176.359 177.300 -0.579 0.000 1.159 305 P CA 0.867 63.209 63.100 -1.264 0.000 0.824 305 P CB 0.419 31.494 31.700 -1.041 0.000 0.833 306 N N 1.386 119.884 118.700 -0.337 0.000 2.402 306 N HA 0.013 4.753 4.740 -0.000 0.000 0.259 306 N C 1.083 176.502 175.510 -0.152 0.000 1.167 306 N CA -0.015 52.918 53.050 -0.195 0.000 0.949 306 N CB 0.545 38.959 38.487 -0.122 0.000 1.212 306 N HN 0.298 nan 8.380 nan 0.000 0.493 307 E N 1.757 121.881 120.200 -0.127 0.000 2.418 307 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 307 E C 0.621 177.194 176.600 -0.044 0.000 1.026 307 E CA 0.924 57.275 56.400 -0.080 0.000 0.862 307 E CB 0.141 29.808 29.700 -0.055 0.000 0.799 307 E HN 0.547 nan 8.360 nan 0.000 0.518 308 E N 1.912 122.085 120.200 -0.045 0.000 2.072 308 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 308 E C 0.460 177.046 176.600 -0.022 0.000 0.982 308 E CA 0.919 57.303 56.400 -0.027 0.000 0.803 308 E CB 0.028 29.712 29.700 -0.026 0.000 0.755 308 E HN 0.322 nan 8.360 nan 0.000 0.453 309 K N 1.052 121.435 120.400 -0.029 0.000 2.355 309 K HA -0.017 4.303 4.320 -0.000 0.000 0.270 309 K C 0.268 176.858 176.600 -0.016 0.000 1.003 309 K CA 0.269 56.544 56.287 -0.020 0.000 0.957 309 K CB 0.976 33.468 32.500 -0.013 0.000 0.939 309 K HN -0.188 nan 8.250 nan 0.000 0.482 310 D N 1.337 121.721 120.400 -0.027 0.000 2.219 310 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 310 D C -0.233 176.047 176.300 -0.034 0.000 0.970 310 D CA 1.052 55.026 54.000 -0.043 0.000 0.851 310 D CB 0.271 41.016 40.800 -0.091 0.000 0.943 310 D HN 0.649 nan 8.370 nan 0.000 0.488 311 A N -1.051 121.760 122.820 -0.014 0.000 2.435 311 A HA 0.509 4.829 4.320 -0.000 0.000 0.304 311 A C -1.020 176.720 177.584 0.260 0.000 1.064 311 A CA -0.839 51.227 52.037 0.047 0.000 0.727 311 A CB 0.400 19.260 19.000 -0.233 0.000 1.284 311 A HN 0.178 nan 8.150 nan 0.000 0.415 312 W N 0.623 122.034 121.300 0.186 0.000 2.275 312 W HA 0.142 4.801 4.660 -0.000 0.000 0.353 312 W C 0.726 177.410 176.519 0.275 0.000 1.277 312 W CA 1.507 59.008 57.345 0.260 0.000 1.347 312 W CB 0.280 29.938 29.460 0.329 0.000 1.220 312 W HN 0.787 nan 8.180 nan 0.000 0.613 313 D N 0.679 121.339 120.400 0.433 0.000 2.371 313 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 313 D C 0.886 177.338 176.300 0.255 0.000 1.193 313 D CA -0.040 54.123 54.000 0.273 0.000 0.881 313 D CB 1.277 42.180 40.800 0.173 0.000 1.143 313 D HN 0.202 nan 8.370 nan 0.000 0.473 314 V N 4.932 124.813 119.914 -0.055 0.000 2.332 314 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 314 V C 2.153 178.120 176.094 -0.211 0.000 1.055 314 V CA 2.037 64.081 62.300 -0.427 0.000 1.038 314 V CB -0.426 30.849 31.823 -0.913 0.000 0.651 314 V HN 0.723 nan 8.190 nan 0.000 0.450 315 K N -1.038 119.298 120.400 -0.107 0.000 2.057 315 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 315 K C 2.203 178.824 176.600 0.035 0.000 1.049 315 K CA 2.149 58.397 56.287 -0.064 0.000 0.931 315 K CB -0.234 32.247 32.500 -0.032 0.000 0.714 315 K HN 0.492 nan 8.250 nan 0.000 0.440 316 M N 0.445 120.143 119.600 0.163 0.000 2.117 316 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 316 M C 2.200 178.659 176.300 0.264 0.000 1.065 316 M CA 1.090 56.582 55.300 0.320 0.000 1.114 316 M CB -0.274 32.650 32.600 0.540 0.000 1.361 316 M HN 0.168 nan 8.290 nan 0.000 0.408 317 L N 0.537 121.837 121.223 0.128 0.000 2.042 317 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 317 L C 2.185 178.917 176.870 -0.230 0.000 1.076 317 L CA 1.644 56.242 54.840 -0.402 0.000 0.749 317 L CB -0.781 40.995 42.059 -0.471 0.000 0.893 317 L HN 0.217 nan 8.230 nan 0.000 0.432 318 L N -0.464 120.673 121.223 -0.144 0.000 2.046 318 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 318 L C 2.347 179.263 176.870 0.077 0.000 1.077 318 L CA 1.712 56.507 54.840 -0.075 0.000 0.747 318 L CB -0.674 41.264 42.059 -0.201 0.000 0.896 318 L HN 0.400 nan 8.230 nan 0.000 0.432 319 E N -1.016 119.237 120.200 0.088 0.000 2.017 319 E HA -0.306 4.043 4.350 -0.000 0.000 0.193 319 E C 2.136 178.819 176.600 0.138 0.000 0.997 319 E CA 1.346 57.843 56.400 0.162 0.000 0.804 319 E CB -0.218 29.572 29.700 0.150 0.000 0.757 319 E HN 0.448 nan 8.360 nan 0.000 0.448 320 Q N 0.472 120.326 119.800 0.090 0.000 2.062 320 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 320 Q C 1.860 177.937 176.000 0.129 0.000 0.996 320 Q CA 1.720 57.577 55.803 0.091 0.000 0.859 320 Q CB -0.546 28.201 28.738 0.016 0.000 0.920 320 Q HN 0.299 nan 8.270 nan 0.000 0.415 321 F N 0.281 120.129 119.950 -0.169 0.000 2.043 321 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 321 F C 2.222 177.898 175.800 -0.206 0.000 1.121 321 F CA 2.141 59.900 58.000 -0.402 0.000 1.199 321 F CB -0.854 37.817 39.000 -0.547 0.000 0.968 321 F HN 0.054 nan 8.300 nan 0.000 0.478 322 S N 0.175 115.782 115.700 -0.156 0.000 2.383 322 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 322 S C 1.819 176.347 174.600 -0.121 0.000 1.030 322 S CA 1.426 59.522 58.200 -0.173 0.000 1.002 322 S CB -0.944 62.312 63.200 0.093 0.000 0.829 322 S HN 0.546 nan 8.310 nan 0.000 0.467 323 F N 2.702 122.570 119.950 -0.137 0.000 2.074 323 F HA -0.097 4.430 4.527 -0.000 0.000 0.293 323 F C 1.913 177.649 175.800 -0.107 0.000 1.116 323 F CA 1.485 59.421 58.000 -0.107 0.000 1.212 323 F CB -0.360 38.606 39.000 -0.056 0.000 0.998 323 F HN 0.047 nan 8.300 nan 0.000 0.471 324 D N 0.360 120.809 120.400 0.081 0.000 2.178 324 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 324 D C 1.912 178.150 176.300 -0.103 0.000 0.980 324 D CA 1.195 55.205 54.000 0.016 0.000 0.842 324 D CB -0.197 40.681 40.800 0.130 0.000 0.948 324 D HN 0.316 nan 8.370 nan 0.000 0.472 325 I N 0.326 120.723 120.570 -0.289 0.000 3.875 325 I HA 0.139 4.309 4.170 -0.000 0.000 0.329 325 I C 1.843 177.795 176.117 -0.275 0.000 1.295 325 I CA -0.228 60.868 61.300 -0.342 0.000 1.129 325 I CB -0.291 37.224 38.000 -0.808 0.000 1.008 325 I HN -0.183 nan 8.210 nan 0.000 0.413 326 A N 0.105 122.783 122.820 -0.238 0.000 1.903 326 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 326 A C 2.318 179.847 177.584 -0.091 0.000 1.191 326 A CA 2.158 54.128 52.037 -0.113 0.000 0.638 326 A CB -0.654 18.256 19.000 -0.150 0.000 0.823 326 A HN 0.503 nan 8.150 nan 0.000 0.451 327 E N -0.184 119.951 120.200 -0.110 0.000 2.085 327 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 327 E C 1.941 178.456 176.600 -0.142 0.000 0.994 327 E CA 1.691 58.032 56.400 -0.098 0.000 0.801 327 E CB -0.158 29.500 29.700 -0.070 0.000 0.743 327 E HN 0.798 nan 8.360 nan 0.000 0.453 328 E N -0.089 120.030 120.200 -0.136 0.000 2.076 328 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 328 E C 2.087 178.577 176.600 -0.183 0.000 0.979 328 E CA 0.600 56.925 56.400 -0.126 0.000 0.807 328 E CB -0.107 29.550 29.700 -0.071 0.000 0.761 328 E HN 0.261 nan 8.360 nan 0.000 0.454 329 A N 1.858 124.535 122.820 -0.238 0.000 1.958 329 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 329 A C 2.351 179.662 177.584 -0.455 0.000 1.178 329 A CA 2.243 54.111 52.037 -0.282 0.000 0.642 329 A CB -0.887 17.968 19.000 -0.241 0.000 0.816 329 A HN 0.358 nan 8.150 nan 0.000 0.453 330 S N -0.364 114.904 115.700 -0.721 0.000 2.419 330 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 330 S C 1.505 175.879 174.600 -0.377 0.000 1.019 330 S CA 1.439 59.121 58.200 -0.864 0.000 0.982 330 S CB -0.225 62.552 63.200 -0.705 0.000 0.789 330 S HN 0.581 nan 8.310 nan 0.000 0.490 331 K N 1.322 121.577 120.400 -0.241 0.000 2.404 331 K HA 0.273 4.592 4.320 -0.000 0.000 0.194 331 K C 0.547 177.092 176.600 -0.092 0.000 1.023 331 K CA 0.244 56.453 56.287 -0.131 0.000 1.094 331 K CB 0.460 32.904 32.500 -0.093 0.000 0.841 331 K HN 0.578 nan 8.250 nan 0.000 0.523 332 V N -2.803 117.048 119.914 -0.105 0.000 2.823 332 V HA 0.239 4.358 4.120 -0.000 0.000 0.312 332 V C 1.593 177.664 176.094 -0.038 0.000 1.072 332 V CA -1.373 60.895 62.300 -0.055 0.000 0.937 332 V CB 1.324 33.127 31.823 -0.034 0.000 1.013 332 V HN 0.117 nan 8.190 nan 0.000 0.430 333 c N 3.268 121.860 118.600 -0.014 0.000 2.385 333 c HA 0.014 4.584 4.570 -0.000 0.000 0.275 333 c C 0.763 174.859 174.090 0.011 0.000 1.207 333 c CA 1.357 57.688 56.329 0.004 0.000 1.760 333 c CB -1.291 41.197 42.510 -0.037 0.000 2.051 333 c HN 0.743 nan 8.230 nan 0.000 0.467 334 L N -0.784 120.452 121.223 0.022 0.000 2.466 334 L HA 0.616 4.955 4.340 -0.000 0.000 0.258 334 L C -0.596 176.330 176.870 0.093 0.000 0.973 334 L CA -0.278 54.606 54.840 0.073 0.000 0.826 334 L CB 1.790 43.916 42.059 0.111 0.000 1.372 334 L HN 0.173 nan 8.230 nan 0.000 0.409 335 A N 0.632 123.530 122.820 0.130 0.000 2.330 335 A HA 0.731 5.050 4.320 -0.000 0.000 0.327 335 A C -1.567 176.203 177.584 0.309 0.000 1.155 335 A CA -0.309 51.840 52.037 0.187 0.000 0.803 335 A CB 0.895 19.942 19.000 0.078 0.000 1.208 335 A HN 0.791 nan 8.150 nan 0.000 0.477 336 H N 1.282 120.463 119.070 0.186 0.000 2.744 336 H HA 0.547 5.102 4.556 -0.000 0.000 0.339 336 H C -1.172 174.042 175.328 -0.190 0.000 1.004 336 H CA -0.447 55.592 56.048 -0.015 0.000 1.257 336 H CB 1.351 31.056 29.762 -0.095 0.000 1.552 336 H HN 0.664 nan 8.280 nan 0.000 0.522 337 L N 5.379 126.069 121.223 -0.888 0.000 2.292 337 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 337 L C -1.577 174.850 176.870 -0.738 0.000 1.065 337 L CA 0.047 54.318 54.840 -0.949 0.000 0.806 337 L CB -0.029 40.981 42.059 -1.749 0.000 1.175 337 L HN 0.503 nan 8.230 nan 0.000 0.431 338 F N 3.716 123.483 119.950 -0.304 0.000 2.436 338 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 338 F C 0.635 176.340 175.800 -0.160 0.000 1.113 338 F CA -0.227 57.592 58.000 -0.303 0.000 1.022 338 F CB 2.005 40.556 39.000 -0.747 0.000 1.128 338 F HN 0.559 nan 8.300 nan 0.000 0.466 339 T N 1.809 116.509 114.554 0.244 0.000 2.804 339 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 339 T C -2.052 172.938 174.700 0.483 0.000 1.099 339 T CA -0.458 61.833 62.100 0.317 0.000 1.011 339 T CB 1.084 70.019 68.868 0.111 0.000 1.291 339 T HN 0.439 nan 8.240 nan 0.000 0.523 340 Y N 2.354 122.750 120.300 0.160 0.000 2.592 340 Y HA 0.445 4.995 4.550 -0.000 0.000 0.354 340 Y C -0.623 175.194 175.900 -0.138 0.000 1.063 340 Y CA -0.467 57.653 58.100 0.034 0.000 1.205 340 Y CB 0.289 38.781 38.460 0.054 0.000 1.106 340 Y HN 0.650 nan 8.280 nan 0.000 0.649 341 Q N 0.762 120.286 119.800 -0.460 0.000 2.456 341 Q HA 0.387 4.727 4.340 -0.000 0.000 0.284 341 Q C -1.783 173.760 176.000 -0.761 0.000 1.061 341 Q CA -1.239 54.231 55.803 -0.556 0.000 0.799 341 Q CB 2.407 30.874 28.738 -0.451 0.000 1.445 341 Q HN 0.234 nan 8.270 nan 0.000 0.411 342 D N 1.441 121.492 120.400 -0.582 0.000 2.485 342 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 342 D C -1.137 174.949 176.300 -0.357 0.000 1.112 342 D CA -0.406 53.319 54.000 -0.459 0.000 0.911 342 D CB 0.058 40.671 40.800 -0.312 0.000 1.019 342 D HN 0.258 nan 8.370 nan 0.000 0.516 343 F N 1.513 121.386 119.950 -0.128 0.000 2.506 343 F HA 0.107 4.634 4.527 -0.000 0.000 0.351 343 F C 1.590 177.316 175.800 -0.124 0.000 1.136 343 F CA -0.296 57.652 58.000 -0.086 0.000 1.298 343 F CB 0.268 39.228 39.000 -0.066 0.000 1.145 343 F HN 0.171 nan 8.300 nan 0.000 0.593 344 D N 1.978 122.457 120.400 0.132 0.000 2.406 344 D HA -0.045 4.595 4.640 -0.000 0.000 0.234 344 D C 0.849 177.157 176.300 0.013 0.000 1.196 344 D CA 0.564 54.590 54.000 0.044 0.000 0.881 344 D CB 0.207 41.041 40.800 0.058 0.000 1.205 344 D HN 0.551 nan 8.370 nan 0.000 0.453 345 M N 0.557 120.167 119.600 0.016 0.000 2.237 345 M HA -0.295 4.185 4.480 -0.000 0.000 0.198 345 M C 0.964 177.269 176.300 0.009 0.000 0.321 345 M CA 0.918 56.248 55.300 0.050 0.000 0.398 345 M CB -1.832 30.801 32.600 0.055 0.000 1.251 345 M HN 0.751 nan 8.290 nan 0.000 0.921 346 G N -0.905 107.784 108.800 -0.185 0.000 2.153 346 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 346 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 346 G C 0.084 174.930 174.900 -0.090 0.000 0.994 346 G CA 0.508 45.439 45.100 -0.282 0.000 0.698 346 G HN 0.534 nan 8.290 nan 0.000 0.521 347 T N 0.082 114.623 114.554 -0.023 0.000 2.916 347 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 347 T C 1.616 176.383 174.700 0.111 0.000 1.025 347 T CA 0.525 62.637 62.100 0.020 0.000 1.142 347 T CB 1.106 69.963 68.868 -0.018 0.000 0.947 347 T HN 0.253 nan 8.240 nan 0.000 0.544 348 L N 1.955 123.221 121.223 0.072 0.000 2.840 348 L HA 0.426 4.766 4.340 -0.000 0.000 0.249 348 L C 1.116 178.062 176.870 0.127 0.000 1.119 348 L CA -0.095 54.829 54.840 0.140 0.000 0.930 348 L CB 0.583 42.687 42.059 0.075 0.000 1.295 348 L HN 0.801 nan 8.230 nan 0.000 0.534 349 G N -0.277 108.534 108.800 0.018 0.000 2.550 349 G HA2 0.570 4.529 3.960 -0.000 0.000 0.293 349 G HA3 0.570 4.529 3.960 -0.000 0.000 0.293 349 G C -2.392 172.473 174.900 -0.058 0.000 1.402 349 G CA -0.325 44.764 45.100 -0.017 0.000 0.784 349 G HN -0.195 nan 8.290 nan 0.000 0.482 350 L N -0.802 120.376 121.223 -0.076 0.000 2.672 350 L HA 0.845 5.185 4.340 -0.000 0.000 0.256 350 L C -0.853 175.939 176.870 -0.132 0.000 0.946 350 L CA 0.296 55.069 54.840 -0.112 0.000 0.889 350 L CB 1.999 43.908 42.059 -0.250 0.000 1.441 350 L HN 1.938 nan 8.230 nan 0.000 0.418 351 A N 2.031 124.758 122.820 -0.154 0.000 2.594 351 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 351 A C -2.035 175.423 177.584 -0.210 0.000 1.061 351 A CA -0.532 51.433 52.037 -0.119 0.000 0.689 351 A CB 0.687 19.775 19.000 0.147 0.000 1.280 351 A HN 0.487 nan 8.150 nan 0.000 0.406 352 Y N 0.569 120.883 120.300 0.023 0.000 2.497 352 Y HA 0.353 4.902 4.550 -0.000 0.000 0.334 352 Y C 0.830 176.745 175.900 0.025 0.000 1.199 352 Y CA 0.194 58.295 58.100 0.002 0.000 1.425 352 Y CB 0.700 39.176 38.460 0.028 0.000 1.291 352 Y HN 0.382 nan 8.280 nan 0.000 0.562 353 V N 3.889 123.886 119.914 0.138 0.000 2.461 353 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 353 V C 0.825 176.975 176.094 0.093 0.000 1.047 353 V CA -0.640 61.722 62.300 0.103 0.000 0.955 353 V CB 0.657 32.497 31.823 0.029 0.000 0.988 353 V HN 0.979 nan 8.190 nan 0.000 0.471 354 G N 3.152 112.002 108.800 0.083 0.000 2.616 354 G HA2 0.523 4.483 3.960 -0.000 0.000 0.268 354 G HA3 0.523 4.483 3.960 -0.000 0.000 0.268 354 G C -0.180 174.707 174.900 -0.021 0.000 1.213 354 G CA 0.110 45.221 45.100 0.017 0.000 0.926 354 G HN 0.931 nan 8.290 nan 0.000 0.523 355 S N -0.792 114.868 115.700 -0.066 0.000 2.565 355 S HA 0.564 5.034 4.470 -0.000 0.000 0.269 355 S C -2.357 172.170 174.600 -0.121 0.000 1.153 355 S CA -0.882 57.268 58.200 -0.083 0.000 0.835 355 S CB 1.875 65.032 63.200 -0.071 0.000 1.122 355 S HN 0.153 nan 8.310 nan 0.000 0.462 356 P HA 0.097 nan 4.420 nan 0.000 0.223 356 P C -0.175 177.043 177.300 -0.137 0.000 1.151 356 P CA 0.533 63.540 63.100 -0.155 0.000 0.787 356 P CB -0.019 31.586 31.700 -0.158 0.000 0.788 357 R N 0.074 120.502 120.500 -0.120 0.000 2.484 357 R HA 0.206 4.546 4.340 -0.000 0.000 0.293 357 R C 1.546 177.770 176.300 -0.127 0.000 1.023 357 R CA 0.150 56.180 56.100 -0.116 0.000 1.037 357 R CB 0.161 30.395 30.300 -0.111 0.000 0.951 357 R HN 0.060 nan 8.270 nan 0.000 0.418 358 A N 3.212 125.962 122.820 -0.117 0.000 1.940 358 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 358 A C 1.848 179.345 177.584 -0.145 0.000 1.176 358 A CA 1.681 53.650 52.037 -0.114 0.000 0.631 358 A CB -0.305 18.641 19.000 -0.090 0.000 0.814 358 A HN 0.734 nan 8.150 nan 0.000 0.446 359 N N 0.454 119.057 118.700 -0.162 0.000 2.416 359 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 359 N C 0.829 176.107 175.510 -0.387 0.000 1.036 359 N CA 0.888 53.807 53.050 -0.217 0.000 0.901 359 N CB -0.398 38.000 38.487 -0.148 0.000 0.976 359 N HN 0.483 nan 8.380 nan 0.000 0.444 360 S N 0.178 115.697 115.700 -0.301 0.000 2.563 360 S HA -0.002 4.468 4.470 -0.000 0.000 0.284 360 S C -0.274 174.072 174.600 -0.424 0.000 1.331 360 S CA -0.176 57.847 58.200 -0.295 0.000 1.047 360 S CB 0.263 63.366 63.200 -0.161 0.000 0.859 360 S HN 0.227 nan 8.310 nan 0.000 0.514 361 H N 1.189 120.203 119.070 -0.094 0.000 2.505 361 H HA 0.672 5.228 4.556 -0.000 0.000 0.338 361 H C 0.694 175.943 175.328 -0.132 0.000 1.057 361 H CA 0.271 56.251 56.048 -0.112 0.000 1.202 361 H CB 1.108 30.767 29.762 -0.170 0.000 1.466 361 H HN 1.219 nan 8.280 nan 0.000 0.499 362 G N 1.014 109.821 108.800 0.010 0.000 2.521 362 G HA2 0.400 4.360 3.960 -0.000 0.000 0.589 362 G HA3 0.400 4.360 3.960 -0.000 0.000 0.589 362 G C 0.049 174.993 174.900 0.074 0.000 1.501 362 G CA -0.107 45.006 45.100 0.021 0.000 0.887 362 G HN 1.014 nan 8.290 nan 0.000 0.654 363 G N -0.705 108.181 108.800 0.142 0.000 2.584 363 G HA2 0.272 4.231 3.960 -0.000 0.000 0.229 363 G HA3 0.272 4.231 3.960 -0.000 0.000 0.229 363 G C 0.789 175.717 174.900 0.046 0.000 1.320 363 G CA 0.785 45.954 45.100 0.114 0.000 0.891 363 G HN 2.494 nan 8.290 nan 0.000 0.573 364 V N -2.488 117.402 119.914 -0.040 0.000 2.557 364 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 364 V C 1.090 177.169 176.094 -0.025 0.000 1.026 364 V CA 0.024 62.276 62.300 -0.081 0.000 1.137 364 V CB -0.696 30.980 31.823 -0.246 0.000 0.917 364 V HN 2.419 nan 8.190 nan 0.000 0.484 365 c N 4.773 123.385 118.600 0.020 0.000 0.219 365 c HA -0.030 4.540 4.570 -0.000 0.000 0.028 365 c C -1.918 172.205 174.090 0.055 0.000 0.175 365 c CA -0.593 55.756 56.329 0.032 0.000 0.567 365 c CB -1.454 41.060 42.510 0.006 0.000 3.204 365 c HN 1.092 nan 8.230 nan 0.000 1.114 366 P HA 0.367 nan 4.420 nan 0.000 0.270 366 P C -0.771 176.675 177.300 0.243 0.000 1.242 366 P CA 0.502 63.685 63.100 0.138 0.000 0.768 366 P CB 0.770 32.431 31.700 -0.065 0.000 0.820 367 K N 3.287 123.886 120.400 0.331 0.000 2.535 367 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 367 K C -0.683 176.049 176.600 0.220 0.000 0.953 367 K CA -0.716 55.730 56.287 0.264 0.000 0.863 367 K CB 1.046 33.646 32.500 0.168 0.000 1.111 367 K HN 0.430 nan 8.250 nan 0.000 0.431 368 A N 3.957 126.822 122.820 0.075 0.000 2.511 368 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 368 A C -0.890 176.612 177.584 -0.136 0.000 1.069 368 A CA 0.141 51.972 52.037 -0.343 0.000 0.763 368 A CB -0.399 18.481 19.000 -0.199 0.000 1.001 368 A HN 0.748 nan 8.150 nan 0.000 0.498 369 Y N 1.231 121.246 120.300 -0.476 0.000 2.462 369 Y HA 0.593 5.143 4.550 -0.000 0.000 0.346 369 Y C -0.925 174.820 175.900 -0.259 0.000 0.976 369 Y CA -1.820 56.044 58.100 -0.394 0.000 1.044 369 Y CB 0.825 38.825 38.460 -0.767 0.000 1.230 369 Y HN 0.633 nan 8.280 nan 0.000 0.455 370 Y N 3.406 123.600 120.300 -0.176 0.000 2.402 370 Y HA 0.399 4.948 4.550 -0.000 0.000 0.333 370 Y C 0.057 175.875 175.900 -0.136 0.000 1.076 370 Y CA -0.191 57.787 58.100 -0.205 0.000 1.299 370 Y CB 1.031 39.440 38.460 -0.085 0.000 1.197 370 Y HN 0.778 nan 8.280 nan 0.000 0.517 371 S N 8.537 123.605 115.700 -1.053 0.000 2.423 371 S HA 0.361 4.831 4.470 -0.000 0.000 0.317 371 S C -1.908 172.133 174.600 -0.931 0.000 1.065 371 S CA -1.667 56.116 58.200 -0.694 0.000 1.111 371 S CB 0.894 63.825 63.200 -0.449 0.000 0.968 371 S HN 0.627 nan 8.310 nan 0.000 0.474 372 P HA -0.118 nan 4.420 nan 0.000 0.215 372 P C 1.522 178.751 177.300 -0.119 0.000 1.153 372 P CA 0.801 63.772 63.100 -0.214 0.000 0.853 372 P CB 0.058 31.763 31.700 0.009 0.000 0.788 373 V N -0.074 119.785 119.914 -0.091 0.000 2.295 373 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 373 V C 2.487 178.574 176.094 -0.011 0.000 1.049 373 V CA 2.499 64.776 62.300 -0.038 0.000 1.024 373 V CB -1.937 29.867 31.823 -0.031 0.000 0.648 373 V HN 0.183 nan 8.190 nan 0.000 0.447 374 G N -1.653 107.143 108.800 -0.006 0.000 2.848 374 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 374 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 374 G C 0.948 175.891 174.900 0.071 0.000 1.152 374 G CA 0.367 45.585 45.100 0.196 0.000 0.789 374 G HN 0.536 nan 8.290 nan 0.000 0.531 375 K N -1.168 119.202 120.400 -0.050 0.000 3.130 375 K HA -0.234 4.085 4.320 -0.000 0.000 0.282 375 K C 0.233 176.871 176.600 0.065 0.000 1.145 375 K CA 1.522 57.833 56.287 0.041 0.000 0.831 375 K CB -1.035 31.516 32.500 0.085 0.000 1.226 375 K HN 0.739 nan 8.250 nan 0.000 0.478 376 K N -1.667 118.674 120.400 -0.098 0.000 2.548 376 K HA 0.365 4.685 4.320 -0.000 0.000 0.282 376 K C -1.004 175.482 176.600 -0.189 0.000 1.006 376 K CA -1.237 55.026 56.287 -0.039 0.000 0.892 376 K CB 0.660 33.081 32.500 -0.132 0.000 1.499 376 K HN -0.224 nan 8.250 nan 0.000 0.433 377 N N 0.969 119.608 118.700 -0.101 0.000 2.454 377 N HA 0.166 4.906 4.740 -0.000 0.000 0.260 377 N C -0.499 174.685 175.510 -0.543 0.000 1.218 377 N CA -0.062 52.797 53.050 -0.318 0.000 0.904 377 N CB 0.321 38.678 38.487 -0.216 0.000 1.065 377 N HN 0.620 nan 8.380 nan 0.000 0.462 378 I N 1.081 121.106 120.570 -0.908 0.000 2.957 378 I HA 0.569 4.739 4.170 -0.000 0.000 0.310 378 I C -1.514 174.016 176.117 -0.978 0.000 1.063 378 I CA -0.705 60.101 61.300 -0.822 0.000 1.033 378 I CB 1.429 38.893 38.000 -0.893 0.000 1.230 378 I HN 0.320 nan 8.210 nan 0.000 0.447 379 Y N 4.728 124.898 120.300 -0.217 0.000 2.457 379 Y HA 0.509 5.059 4.550 -0.000 0.000 0.343 379 Y C -0.264 175.578 175.900 -0.097 0.000 0.994 379 Y CA -0.727 57.308 58.100 -0.108 0.000 1.031 379 Y CB 1.936 40.339 38.460 -0.096 0.000 1.246 379 Y HN 0.378 nan 8.280 nan 0.000 0.449 380 L N 2.854 124.098 121.223 0.036 0.000 3.017 380 L HA 0.201 4.541 4.340 -0.000 0.000 0.255 380 L C 0.331 177.230 176.870 0.048 0.000 1.247 380 L CA -0.195 54.532 54.840 -0.188 0.000 1.038 380 L CB -0.096 41.585 42.059 -0.629 0.000 1.380 380 L HN 0.618 nan 8.230 nan 0.000 0.548 381 N N 0.604 119.379 118.700 0.125 0.000 3.259 381 N HA 0.029 4.769 4.740 -0.000 0.000 0.308 381 N C -0.274 175.341 175.510 0.175 0.000 1.334 381 N CA -0.025 53.108 53.050 0.139 0.000 1.202 381 N CB 0.124 38.665 38.487 0.090 0.000 1.485 381 N HN 0.249 nan 8.380 nan 0.000 0.549 382 S N -1.950 113.916 115.700 0.277 0.000 2.579 382 S HA 0.932 5.402 4.470 -0.000 0.000 0.272 382 S C -0.344 174.387 174.600 0.218 0.000 1.141 382 S CA -0.615 57.749 58.200 0.273 0.000 0.843 382 S CB 2.072 65.439 63.200 0.278 0.000 1.122 382 S HN 0.529 nan 8.310 nan 0.000 0.468 383 G N -0.036 108.802 108.800 0.063 0.000 2.646 383 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 383 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 383 G C -1.788 172.667 174.900 -0.741 0.000 1.445 383 G CA -0.476 44.528 45.100 -0.161 0.000 0.814 383 G HN 1.570 nan 8.290 nan 0.000 0.495 384 L N -1.968 118.838 121.223 -0.695 0.000 2.393 384 L HA 1.002 5.341 4.340 -0.000 0.000 0.260 384 L C -0.546 176.072 176.870 -0.419 0.000 1.002 384 L CA -0.772 53.573 54.840 -0.825 0.000 0.818 384 L CB 2.052 43.769 42.059 -0.570 0.000 1.369 384 L HN 0.466 nan 8.230 nan 0.000 0.412 385 T N 0.959 115.311 114.554 -0.338 0.000 2.881 385 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 385 T C -0.959 173.800 174.700 0.100 0.000 1.000 385 T CA -0.522 61.567 62.100 -0.019 0.000 0.978 385 T CB 1.580 70.461 68.868 0.021 0.000 0.997 385 T HN 0.834 nan 8.240 nan 0.000 0.443 386 S N 0.982 116.811 115.700 0.215 0.000 2.503 386 S HA 0.554 5.024 4.470 -0.000 0.000 0.301 386 S C 0.943 175.670 174.600 0.212 0.000 1.087 386 S CA -0.563 57.770 58.200 0.222 0.000 1.042 386 S CB 0.980 64.275 63.200 0.159 0.000 1.043 386 S HN 0.827 nan 8.310 nan 0.000 0.489 387 T N 0.839 115.542 114.554 0.249 0.000 3.134 387 T HA 0.358 4.708 4.350 -0.000 0.000 0.260 387 T C 0.238 174.941 174.700 0.005 0.000 1.027 387 T CA -0.259 61.984 62.100 0.238 0.000 0.913 387 T CB -0.194 68.918 68.868 0.407 0.000 1.046 387 T HN 0.472 nan 8.240 nan 0.000 0.553 388 K N 1.223 121.420 120.400 -0.338 0.000 2.207 388 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 388 K C -1.469 174.939 176.600 -0.320 0.000 0.941 388 K CA -0.740 55.204 56.287 -0.572 0.000 0.825 388 K CB 0.993 32.745 32.500 -1.246 0.000 1.119 388 K HN 0.093 nan 8.250 nan 0.000 0.430 389 N N 1.820 120.385 118.700 -0.225 0.000 2.516 389 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 389 N C -1.668 173.778 175.510 -0.106 0.000 1.096 389 N CA -0.334 52.584 53.050 -0.219 0.000 0.954 389 N CB 0.536 38.941 38.487 -0.138 0.000 1.676 389 N HN 0.660 nan 8.380 nan 0.000 0.490 390 Y N 1.676 121.944 120.300 -0.054 0.000 3.054 390 Y HA -0.243 4.306 4.550 -0.000 0.000 0.210 390 Y C 1.555 177.426 175.900 -0.049 0.000 1.212 390 Y CA 1.369 59.445 58.100 -0.039 0.000 1.118 390 Y CB -1.440 37.009 38.460 -0.018 0.000 1.292 390 Y HN 0.934 nan 8.280 nan 0.000 0.533 391 G N -0.599 108.200 108.800 -0.003 0.000 2.205 391 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.261 391 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.261 391 G C 0.131 175.019 174.900 -0.020 0.000 0.980 391 G CA 0.539 45.625 45.100 -0.022 0.000 0.632 391 G HN 0.692 nan 8.290 nan 0.000 0.533 392 K N -0.050 120.347 120.400 -0.005 0.000 2.435 392 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 392 K C -0.377 176.245 176.600 0.036 0.000 0.954 392 K CA -0.556 55.751 56.287 0.033 0.000 0.820 392 K CB 1.270 33.802 32.500 0.053 0.000 1.292 392 K HN -0.001 nan 8.250 nan 0.000 0.436 393 T N 2.822 117.454 114.554 0.130 0.000 2.905 393 T HA 0.057 4.406 4.350 -0.000 0.000 0.299 393 T C 0.796 175.560 174.700 0.107 0.000 1.024 393 T CA -0.118 62.088 62.100 0.176 0.000 1.151 393 T CB -0.376 68.596 68.868 0.173 0.000 0.987 393 T HN 0.551 nan 8.240 nan 0.000 0.535 394 I N 1.022 121.658 120.570 0.110 0.000 2.886 394 I HA 0.442 4.612 4.170 -0.000 0.000 0.299 394 I C 0.297 176.486 176.117 0.120 0.000 1.044 394 I CA -1.170 60.194 61.300 0.105 0.000 1.310 394 I CB 0.366 38.431 38.000 0.108 0.000 1.441 394 I HN 0.437 nan 8.210 nan 0.000 0.578 395 L N 3.357 124.642 121.223 0.102 0.000 2.483 395 L HA 0.042 4.382 4.340 -0.000 0.000 0.276 395 L C 1.714 178.665 176.870 0.135 0.000 1.213 395 L CA -0.018 54.882 54.840 0.099 0.000 0.843 395 L CB 0.259 42.360 42.059 0.070 0.000 1.107 395 L HN 0.801 nan 8.230 nan 0.000 0.487 396 T N 0.763 115.402 114.554 0.142 0.000 2.653 396 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 396 T C 1.691 176.457 174.700 0.109 0.000 1.035 396 T CA 2.173 64.368 62.100 0.159 0.000 1.154 396 T CB -0.211 68.726 68.868 0.114 0.000 0.862 396 T HN 0.713 nan 8.240 nan 0.000 0.441 397 K N 1.365 121.809 120.400 0.074 0.000 2.283 397 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 397 K C 1.938 178.580 176.600 0.069 0.000 1.048 397 K CA 1.344 57.663 56.287 0.054 0.000 0.948 397 K CB -0.109 32.408 32.500 0.030 0.000 0.742 397 K HN 0.369 nan 8.250 nan 0.000 0.458 398 E N 0.907 121.160 120.200 0.088 0.000 2.107 398 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 398 E C 2.178 178.857 176.600 0.131 0.000 0.982 398 E CA 0.863 57.320 56.400 0.096 0.000 0.809 398 E CB -0.082 29.676 29.700 0.096 0.000 0.756 398 E HN 0.508 nan 8.360 nan 0.000 0.459 399 A N 1.897 124.823 122.820 0.176 0.000 1.933 399 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 399 A C 1.626 179.338 177.584 0.214 0.000 1.175 399 A CA 1.710 53.894 52.037 0.246 0.000 0.628 399 A CB -0.370 18.844 19.000 0.356 0.000 0.814 399 A HN 0.076 nan 8.150 nan 0.000 0.444 400 D N 0.155 120.644 120.400 0.149 0.000 2.149 400 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 400 D C 1.870 178.243 176.300 0.122 0.000 0.990 400 D CA 1.017 55.087 54.000 0.117 0.000 0.839 400 D CB -0.313 40.528 40.800 0.069 0.000 0.948 400 D HN 0.473 nan 8.370 nan 0.000 0.460 401 L N 0.094 121.382 121.223 0.107 0.000 2.072 401 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 401 L C 2.442 179.392 176.870 0.132 0.000 1.079 401 L CA 0.468 55.363 54.840 0.092 0.000 0.752 401 L CB -0.295 41.803 42.059 0.063 0.000 0.906 401 L HN -0.037 nan 8.230 nan 0.000 0.436 402 V N -0.480 119.518 119.914 0.140 0.000 2.261 402 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 402 V C 2.549 178.770 176.094 0.211 0.000 1.047 402 V CA 2.429 64.822 62.300 0.155 0.000 1.015 402 V CB -0.969 30.946 31.823 0.154 0.000 0.642 402 V HN 0.460 nan 8.190 nan 0.000 0.446 403 T N -0.395 114.272 114.554 0.189 0.000 2.777 403 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 403 T C 1.963 176.756 174.700 0.155 0.000 1.040 403 T CA 1.959 64.124 62.100 0.108 0.000 1.141 403 T CB -0.460 68.463 68.868 0.092 0.000 0.868 403 T HN 0.562 nan 8.240 nan 0.000 0.444 404 T N 0.828 115.512 114.554 0.217 0.000 2.635 404 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 404 T C 1.753 176.670 174.700 0.362 0.000 1.040 404 T CA 1.947 64.246 62.100 0.332 0.000 1.156 404 T CB -0.525 68.448 68.868 0.175 0.000 0.863 404 T HN 0.624 nan 8.240 nan 0.000 0.430 405 H N 1.072 120.232 119.070 0.151 0.000 2.293 405 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 405 H C 2.357 177.771 175.328 0.145 0.000 1.082 405 H CA 1.685 57.802 56.048 0.115 0.000 1.308 405 H CB 0.071 29.880 29.762 0.079 0.000 1.375 405 H HN 0.155 nan 8.280 nan 0.000 0.495 406 E N 0.290 120.723 120.200 0.388 0.000 2.077 406 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 406 E C 2.347 179.157 176.600 0.349 0.000 0.989 406 E CA 0.562 57.197 56.400 0.392 0.000 0.800 406 E CB -0.392 29.549 29.700 0.401 0.000 0.746 406 E HN 0.385 nan 8.360 nan 0.000 0.452 407 L N 0.662 122.067 121.223 0.304 0.000 2.131 407 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 407 L C 2.317 179.460 176.870 0.455 0.000 1.092 407 L CA 1.793 56.823 54.840 0.317 0.000 0.759 407 L CB -1.367 40.750 42.059 0.097 0.000 0.903 407 L HN 0.177 nan 8.230 nan 0.000 0.435 408 G N -1.636 107.442 108.800 0.463 0.000 2.446 408 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 408 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 408 G C 1.532 176.576 174.900 0.241 0.000 1.168 408 G CA 0.802 46.142 45.100 0.401 0.000 0.771 408 G HN 0.400 nan 8.290 nan 0.000 0.551 409 H N 0.823 119.999 119.070 0.176 0.000 2.265 409 H HA -0.085 4.471 4.556 -0.000 0.000 0.295 409 H C 2.660 178.084 175.328 0.161 0.000 1.084 409 H CA 1.568 57.678 56.048 0.104 0.000 1.261 409 H CB -0.830 28.964 29.762 0.054 0.000 1.360 409 H HN 0.430 nan 8.280 nan 0.000 0.487 410 N N -0.198 118.719 118.700 0.361 0.000 2.132 410 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 410 N C 1.216 176.863 175.510 0.227 0.000 1.015 410 N CA 0.996 54.218 53.050 0.288 0.000 0.864 410 N CB -0.198 38.478 38.487 0.316 0.000 1.006 410 N HN 0.115 nan 8.380 nan 0.000 0.430 411 F N -0.869 119.142 119.950 0.102 0.000 2.797 411 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 411 F C 1.741 177.505 175.800 -0.062 0.000 1.130 411 F CA 0.459 58.471 58.000 0.021 0.000 1.387 411 F CB 0.660 39.668 39.000 0.013 0.000 1.107 411 F HN 0.087 nan 8.300 nan 0.000 0.577 412 G N -0.596 108.282 108.800 0.130 0.000 2.260 412 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.179 412 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.179 412 G C 0.150 175.087 174.900 0.063 0.000 1.002 412 G CA -0.338 44.790 45.100 0.046 0.000 0.677 412 G HN 0.486 nan 8.290 nan 0.000 0.486 413 A N 0.762 123.643 122.820 0.101 0.000 2.328 413 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 413 A C 0.439 178.119 177.584 0.159 0.000 1.160 413 A CA -0.188 51.909 52.037 0.100 0.000 0.818 413 A CB 0.617 19.674 19.000 0.096 0.000 1.087 413 A HN 0.230 nan 8.150 nan 0.000 0.504 414 E N 0.790 121.064 120.200 0.122 0.000 2.322 414 E HA 0.182 4.532 4.350 -0.000 0.000 0.257 414 E C -0.404 176.288 176.600 0.153 0.000 1.155 414 E CA -0.360 56.110 56.400 0.117 0.000 0.936 414 E CB 0.301 30.036 29.700 0.060 0.000 1.130 414 E HN 0.778 nan 8.360 nan 0.000 0.465 415 H N 0.741 119.929 119.070 0.197 0.000 2.972 415 H HA -0.022 4.534 4.556 -0.000 0.000 0.343 415 H C -0.191 175.200 175.328 0.106 0.000 1.054 415 H CA -0.295 55.836 56.048 0.139 0.000 1.412 415 H CB 0.420 30.265 29.762 0.137 0.000 1.385 415 H HN 0.136 nan 8.280 nan 0.000 0.600 416 D N 5.302 125.858 120.400 0.260 0.000 2.487 416 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 416 D C -2.040 174.359 176.300 0.165 0.000 1.154 416 D CA -0.789 53.343 54.000 0.220 0.000 0.876 416 D CB 0.614 41.599 40.800 0.308 0.000 1.161 416 D HN 0.384 nan 8.370 nan 0.000 0.478 417 P HA -0.025 nan 4.420 nan 0.000 0.262 417 P C 0.380 177.767 177.300 0.145 0.000 1.199 417 P CA -0.138 63.030 63.100 0.114 0.000 0.763 417 P CB 0.539 32.298 31.700 0.099 0.000 0.790 418 D N 2.362 122.831 120.400 0.114 0.000 2.323 418 D HA -0.028 4.612 4.640 -0.000 0.000 0.209 418 D C 1.570 177.992 176.300 0.203 0.000 0.973 418 D CA 0.779 54.897 54.000 0.195 0.000 0.874 418 D CB -0.766 40.063 40.800 0.048 0.000 0.930 418 D HN 0.450 nan 8.370 nan 0.000 0.521 419 G N 0.048 108.923 108.800 0.126 0.000 3.126 419 G HA2 0.198 4.158 3.960 -0.000 0.000 0.224 419 G HA3 0.198 4.158 3.960 -0.000 0.000 0.224 419 G C 0.084 175.036 174.900 0.086 0.000 1.142 419 G CA -0.344 44.813 45.100 0.096 0.000 0.759 419 G HN 0.245 nan 8.290 nan 0.000 0.550 420 L N 1.965 123.250 121.223 0.103 0.000 2.283 420 L HA 0.680 5.020 4.340 -0.000 0.000 0.287 420 L C 1.529 178.456 176.870 0.095 0.000 1.073 420 L CA -0.288 54.606 54.840 0.090 0.000 0.822 420 L CB 0.963 43.077 42.059 0.092 0.000 1.186 420 L HN 0.026 nan 8.230 nan 0.000 0.436 421 A N 3.784 126.646 122.820 0.070 0.000 1.865 421 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 421 A C 2.010 179.645 177.584 0.084 0.000 1.191 421 A CA 1.795 53.868 52.037 0.060 0.000 0.623 421 A CB -0.617 18.407 19.000 0.040 0.000 0.826 421 A HN 0.902 nan 8.150 nan 0.000 0.444 422 E N -1.069 119.183 120.200 0.087 0.000 2.160 422 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 422 E C 1.240 177.943 176.600 0.172 0.000 0.991 422 E CA 1.545 58.008 56.400 0.107 0.000 0.810 422 E CB -0.196 29.546 29.700 0.070 0.000 0.742 422 E HN 0.620 nan 8.360 nan 0.000 0.466 423 c N -0.455 118.247 118.600 0.171 0.000 3.038 423 c HA 0.555 5.124 4.570 -0.000 0.000 0.279 423 c C 0.716 175.010 174.090 0.341 0.000 1.276 423 c CA 0.040 56.504 56.329 0.224 0.000 1.697 423 c CB 0.211 42.805 42.510 0.140 0.000 2.032 423 c HN 0.383 nan 8.230 nan 0.000 0.636 424 A N 1.115 124.073 122.820 0.230 0.000 3.409 424 A HA 0.537 4.857 4.320 -0.000 0.000 0.282 424 A C -3.029 174.543 177.584 -0.019 0.000 1.064 424 A CA -0.567 51.540 52.037 0.116 0.000 0.889 424 A CB -0.026 19.091 19.000 0.195 0.000 1.251 424 A HN 0.190 nan 8.150 nan 0.000 0.538 425 P HA 0.104 nan 4.420 nan 0.000 0.271 425 P C -0.012 177.186 177.300 -0.171 0.000 1.218 425 P CA -0.177 62.864 63.100 -0.098 0.000 0.780 425 P CB 0.577 32.200 31.700 -0.128 0.000 0.901 426 N N 1.585 120.210 118.700 -0.124 0.000 2.381 426 N HA -0.074 4.666 4.740 -0.000 0.000 0.241 426 N C 1.352 176.755 175.510 -0.178 0.000 1.279 426 N CA 0.155 53.121 53.050 -0.140 0.000 0.896 426 N CB 0.213 38.649 38.487 -0.086 0.000 1.118 426 N HN 0.564 nan 8.380 nan 0.000 0.438 427 E N 0.876 120.952 120.200 -0.207 0.000 2.114 427 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 427 E C 0.488 177.012 176.600 -0.128 0.000 1.008 427 E CA 1.893 58.147 56.400 -0.244 0.000 0.810 427 E CB 0.023 29.583 29.700 -0.232 0.000 0.739 427 E HN 0.618 nan 8.360 nan 0.000 0.456 428 D N -0.154 120.196 120.400 -0.083 0.000 2.265 428 D HA -0.203 4.436 4.640 -0.000 0.000 0.208 428 D C 1.575 177.846 176.300 -0.048 0.000 0.977 428 D CA 0.878 54.850 54.000 -0.047 0.000 0.871 428 D CB -0.351 40.427 40.800 -0.036 0.000 0.925 428 D HN 0.114 nan 8.370 nan 0.000 0.485 429 Q N -1.011 118.746 119.800 -0.073 0.000 2.280 429 Q HA 0.374 4.714 4.340 -0.000 0.000 0.201 429 Q C 1.143 177.087 176.000 -0.094 0.000 0.890 429 Q CA 0.512 56.276 55.803 -0.066 0.000 0.947 429 Q CB 0.505 29.207 28.738 -0.061 0.000 1.081 429 Q HN 0.422 nan 8.270 nan 0.000 0.502 430 G N -2.142 106.595 108.800 -0.105 0.000 2.211 430 G HA2 0.005 3.965 3.960 -0.000 0.000 0.201 430 G HA3 0.005 3.965 3.960 -0.000 0.000 0.201 430 G C 0.553 175.340 174.900 -0.189 0.000 0.997 430 G CA -0.096 44.935 45.100 -0.115 0.000 0.652 430 G HN 0.931 nan 8.290 nan 0.000 0.500 431 G N -0.179 108.452 108.800 -0.282 0.000 2.725 431 G HA2 0.165 4.124 3.960 -0.000 0.000 0.220 431 G HA3 0.165 4.124 3.960 -0.000 0.000 0.220 431 G C -0.157 174.466 174.900 -0.461 0.000 1.357 431 G CA 0.073 44.927 45.100 -0.409 0.000 0.866 431 G HN 0.889 nan 8.290 nan 0.000 0.548 432 K N -0.351 119.770 120.400 -0.464 0.000 2.202 432 K HA 0.440 4.760 4.320 -0.000 0.000 0.264 432 K C 0.175 176.548 176.600 -0.379 0.000 1.010 432 K CA -0.120 55.892 56.287 -0.458 0.000 0.940 432 K CB 0.291 32.425 32.500 -0.610 0.000 0.983 432 K HN 0.456 nan 8.250 nan 0.000 0.475 433 Y N -0.429 119.843 120.300 -0.046 0.000 2.298 433 Y HA -0.010 4.539 4.550 -0.000 0.000 0.329 433 Y C 1.829 177.742 175.900 0.023 0.000 1.293 433 Y CA -0.193 57.899 58.100 -0.014 0.000 1.388 433 Y CB 0.616 39.089 38.460 0.021 0.000 1.309 433 Y HN 0.316 nan 8.280 nan 0.000 0.544 434 V N 1.850 121.836 119.914 0.120 0.000 2.720 434 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 434 V C 1.347 177.582 176.094 0.235 0.000 1.082 434 V CA 1.653 63.983 62.300 0.050 0.000 1.101 434 V CB -0.344 31.344 31.823 -0.225 0.000 0.693 434 V HN 0.711 nan 8.190 nan 0.000 0.479 435 M N -0.911 118.817 119.600 0.214 0.000 2.505 435 M HA 0.168 4.648 4.480 -0.000 0.000 0.230 435 M C 0.321 176.818 176.300 0.328 0.000 1.153 435 M CA -0.491 54.950 55.300 0.234 0.000 0.997 435 M CB -1.204 31.484 32.600 0.147 0.000 1.606 435 M HN 0.354 nan 8.290 nan 0.000 0.481 436 Y N 4.513 124.915 120.300 0.169 0.000 2.717 436 Y HA 0.019 4.568 4.550 -0.000 0.000 0.330 436 Y C -1.119 174.760 175.900 -0.036 0.000 1.217 436 Y CA -1.077 57.072 58.100 0.081 0.000 1.506 436 Y CB 0.461 38.947 38.460 0.042 0.000 1.268 436 Y HN 0.128 nan 8.280 nan 0.000 0.561 437 P HA -0.155 nan 4.420 nan 0.000 0.219 437 P C -0.271 176.764 177.300 -0.442 0.000 1.146 437 P CA 1.553 64.244 63.100 -0.681 0.000 0.808 437 P CB 0.267 31.677 31.700 -0.484 0.000 0.779 438 I N -0.112 120.256 120.570 -0.336 0.000 2.354 438 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 438 I C 0.487 176.654 176.117 0.083 0.000 0.989 438 I CA -1.490 59.779 61.300 -0.052 0.000 1.188 438 I CB 1.620 39.661 38.000 0.068 0.000 1.342 438 I HN -0.193 nan 8.210 nan 0.000 0.457 439 A N 6.547 129.373 122.820 0.011 0.000 2.563 439 A HA 0.226 4.545 4.320 -0.000 0.000 0.256 439 A C 0.377 178.002 177.584 0.067 0.000 1.056 439 A CA -0.161 51.879 52.037 0.004 0.000 0.775 439 A CB -0.445 18.555 19.000 0.001 0.000 0.973 439 A HN 0.665 nan 8.150 nan 0.000 0.516 440 V N 1.984 121.939 119.914 0.069 0.000 2.881 440 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 440 V C 1.199 177.326 176.094 0.055 0.000 1.070 440 V CA 0.314 62.650 62.300 0.061 0.000 1.074 440 V CB 0.963 32.810 31.823 0.040 0.000 1.012 440 V HN 1.273 nan 8.190 nan 0.000 0.482 441 S N 0.952 116.693 115.700 0.068 0.000 2.446 441 S HA 0.273 4.743 4.470 -0.000 0.000 0.225 441 S C 1.672 176.292 174.600 0.033 0.000 1.016 441 S CA 0.778 59.011 58.200 0.055 0.000 0.943 441 S CB -0.054 63.181 63.200 0.058 0.000 0.786 441 S HN 2.624 nan 8.310 nan 0.000 0.508 442 G N 1.233 110.051 108.800 0.030 0.000 2.175 442 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 442 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 442 G C 0.360 175.231 174.900 -0.049 0.000 0.982 442 G CA 0.377 45.477 45.100 0.001 0.000 0.641 442 G HN 0.511 nan 8.290 nan 0.000 0.527 443 D N 0.238 120.574 120.400 -0.106 0.000 2.277 443 D HA 0.099 4.739 4.640 -0.000 0.000 0.208 443 D C 0.977 177.022 176.300 -0.425 0.000 0.962 443 D CA 0.749 54.573 54.000 -0.292 0.000 0.865 443 D CB -0.007 40.540 40.800 -0.421 0.000 0.939 443 D HN 0.662 nan 8.370 nan 0.000 0.510 444 H N 0.310 119.340 119.070 -0.067 0.000 2.479 444 H HA 0.184 4.740 4.556 -0.000 0.000 0.335 444 H C 0.974 176.243 175.328 -0.099 0.000 1.142 444 H CA -0.338 55.656 56.048 -0.090 0.000 1.234 444 H CB 2.116 31.806 29.762 -0.119 0.000 1.503 444 H HN -0.035 nan 8.280 nan 0.000 0.510 445 E N 1.491 121.699 120.200 0.013 0.000 2.085 445 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 445 E C 0.787 177.351 176.600 -0.059 0.000 0.994 445 E CA 0.883 57.265 56.400 -0.030 0.000 0.801 445 E CB 0.268 29.950 29.700 -0.029 0.000 0.743 445 E HN 0.469 nan 8.360 nan 0.000 0.453 446 N N 0.770 119.389 118.700 -0.136 0.000 2.453 446 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 446 N C 1.146 176.552 175.510 -0.173 0.000 1.041 446 N CA 0.591 53.479 53.050 -0.271 0.000 0.900 446 N CB -0.450 37.572 38.487 -0.775 0.000 0.961 446 N HN 0.294 nan 8.380 nan 0.000 0.443 447 N N 0.842 119.478 118.700 -0.106 0.000 2.205 447 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 447 N C 1.311 176.792 175.510 -0.047 0.000 1.015 447 N CA 0.933 53.949 53.050 -0.056 0.000 0.862 447 N CB 0.013 38.495 38.487 -0.008 0.000 0.986 447 N HN 0.505 nan 8.380 nan 0.000 0.429 448 K N 0.006 120.374 120.400 -0.055 0.000 2.374 448 K HA 0.166 4.486 4.320 -0.000 0.000 0.196 448 K C 0.205 176.713 176.600 -0.153 0.000 1.023 448 K CA 0.028 56.262 56.287 -0.087 0.000 1.103 448 K CB 0.354 32.826 32.500 -0.048 0.000 0.848 448 K HN 0.054 nan 8.250 nan 0.000 0.528 449 M N 0.889 120.446 119.600 -0.071 0.000 2.471 449 M HA 0.328 4.808 4.480 -0.000 0.000 0.309 449 M C -0.709 175.525 176.300 -0.111 0.000 1.186 449 M CA -1.008 54.270 55.300 -0.038 0.000 1.008 449 M CB 0.771 33.469 32.600 0.163 0.000 1.551 449 M HN -0.181 nan 8.290 nan 0.000 0.477 450 F N 0.682 120.606 119.950 -0.044 0.000 2.404 450 F HA 0.279 4.806 4.527 -0.000 0.000 0.345 450 F C 1.006 176.552 175.800 -0.422 0.000 1.110 450 F CA -0.483 57.447 58.000 -0.116 0.000 1.130 450 F CB 0.935 39.877 39.000 -0.096 0.000 1.129 450 F HN 0.585 nan 8.300 nan 0.000 0.500 451 S N 2.523 117.962 115.700 -0.435 0.000 2.587 451 S HA 0.011 4.481 4.470 -0.000 0.000 0.260 451 S C 1.079 175.503 174.600 -0.294 0.000 1.353 451 S CA -0.751 56.951 58.200 -0.831 0.000 0.995 451 S CB 0.767 63.719 63.200 -0.413 0.000 0.912 451 S HN 0.645 nan 8.310 nan 0.000 0.568 452 Q N 0.262 119.915 119.800 -0.245 0.000 2.135 452 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 452 Q C 2.499 178.499 176.000 -0.001 0.000 0.981 452 Q CA 1.567 57.324 55.803 -0.077 0.000 0.856 452 Q CB -1.360 27.349 28.738 -0.048 0.000 0.902 452 Q HN 0.851 nan 8.270 nan 0.000 0.425 453 c N 0.154 118.757 118.600 0.005 0.000 2.413 453 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 453 c C 2.993 177.133 174.090 0.084 0.000 1.236 453 c CA 1.161 57.523 56.329 0.054 0.000 1.735 453 c CB -1.028 41.526 42.510 0.074 0.000 2.031 453 c HN 0.485 nan 8.230 nan 0.000 0.474 454 S N 0.063 115.831 115.700 0.113 0.000 2.371 454 S HA -0.130 4.339 4.470 -0.000 0.000 0.224 454 S C 1.885 176.581 174.600 0.161 0.000 1.029 454 S CA 1.065 59.365 58.200 0.166 0.000 0.978 454 S CB -0.232 63.174 63.200 0.342 0.000 0.833 454 S HN 0.613 nan 8.310 nan 0.000 0.466 455 K N 1.187 121.710 120.400 0.205 0.000 2.032 455 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 455 K C 2.477 179.239 176.600 0.270 0.000 1.048 455 K CA 1.372 57.861 56.287 0.336 0.000 0.927 455 K CB -0.234 32.373 32.500 0.180 0.000 0.712 455 K HN 0.381 nan 8.250 nan 0.000 0.441 456 Q N 0.664 120.561 119.800 0.162 0.000 2.084 456 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 456 Q C 1.971 178.036 176.000 0.108 0.000 0.978 456 Q CA 1.813 57.707 55.803 0.152 0.000 0.844 456 Q CB 0.070 28.865 28.738 0.094 0.000 0.898 456 Q HN 0.179 nan 8.270 nan 0.000 0.426 457 S N 0.941 116.680 115.700 0.065 0.000 2.345 457 S HA -0.093 4.377 4.470 -0.000 0.000 0.220 457 S C 2.010 176.586 174.600 -0.039 0.000 1.031 457 S CA 1.267 59.475 58.200 0.013 0.000 0.996 457 S CB -0.273 62.942 63.200 0.026 0.000 0.882 457 S HN 0.383 nan 8.310 nan 0.000 0.445 458 I N 0.448 120.975 120.570 -0.073 0.000 2.226 458 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 458 I C 2.354 178.314 176.117 -0.261 0.000 1.100 458 I CA 1.394 62.547 61.300 -0.245 0.000 1.374 458 I CB -0.465 37.181 38.000 -0.590 0.000 1.057 458 I HN 0.271 nan 8.210 nan 0.000 0.413 459 Y N 2.261 122.418 120.300 -0.238 0.000 2.081 459 Y HA -0.327 4.222 4.550 -0.000 0.000 0.280 459 Y C 2.491 178.250 175.900 -0.235 0.000 1.163 459 Y CA 1.667 59.662 58.100 -0.174 0.000 1.135 459 Y CB -0.529 37.910 38.460 -0.035 0.000 0.970 459 Y HN 0.012 nan 8.280 nan 0.000 0.498 460 K N -1.076 119.136 120.400 -0.312 0.000 2.057 460 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 460 K C 2.024 178.428 176.600 -0.328 0.000 1.049 460 K CA 1.938 57.987 56.287 -0.397 0.000 0.931 460 K CB -0.254 32.107 32.500 -0.231 0.000 0.714 460 K HN 0.322 nan 8.250 nan 0.000 0.440 461 T N 1.354 115.754 114.554 -0.256 0.000 2.777 461 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 461 T C 1.848 176.347 174.700 -0.335 0.000 1.040 461 T CA 0.934 62.883 62.100 -0.252 0.000 1.141 461 T CB -0.088 68.662 68.868 -0.196 0.000 0.868 461 T HN 0.124 nan 8.240 nan 0.000 0.444 462 I N 0.942 121.298 120.570 -0.356 0.000 2.179 462 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 462 I C 2.704 178.596 176.117 -0.374 0.000 1.088 462 I CA 1.377 62.407 61.300 -0.451 0.000 1.357 462 I CB -0.365 37.379 38.000 -0.426 0.000 1.051 462 I HN 0.324 nan 8.210 nan 0.000 0.409 463 E N 0.161 120.176 120.200 -0.308 0.000 2.097 463 E HA -0.281 4.068 4.350 -0.000 0.000 0.196 463 E C 2.276 178.733 176.600 -0.238 0.000 1.000 463 E CA 1.954 58.188 56.400 -0.277 0.000 0.804 463 E CB -0.113 29.269 29.700 -0.530 0.000 0.740 463 E HN 0.400 nan 8.360 nan 0.000 0.454 464 S N -0.006 115.530 115.700 -0.274 0.000 2.377 464 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 464 S C 1.728 176.178 174.600 -0.251 0.000 1.030 464 S CA 0.747 58.810 58.200 -0.227 0.000 0.970 464 S CB 0.187 63.260 63.200 -0.211 0.000 0.830 464 S HN -0.004 nan 8.310 nan 0.000 0.473 465 K N 1.047 121.236 120.400 -0.352 0.000 2.379 465 K HA 0.375 4.694 4.320 -0.000 0.000 0.194 465 K C 2.089 178.330 176.600 -0.599 0.000 1.031 465 K CA 0.721 56.769 56.287 -0.399 0.000 1.037 465 K CB -0.337 31.936 32.500 -0.378 0.000 0.824 465 K HN 0.433 nan 8.250 nan 0.000 0.516 466 A N 1.947 124.302 122.820 -0.775 0.000 1.902 466 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 466 A C 2.091 179.530 177.584 -0.242 0.000 1.181 466 A CA 1.251 52.764 52.037 -0.873 0.000 0.623 466 A CB -0.363 18.353 19.000 -0.474 0.000 0.818 466 A HN 0.363 nan 8.150 nan 0.000 0.443 467 Q N -0.476 119.234 119.800 -0.151 0.000 2.181 467 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 467 Q C 1.731 177.707 176.000 -0.040 0.000 0.980 467 Q CA 1.373 57.145 55.803 -0.051 0.000 0.862 467 Q CB -0.259 28.450 28.738 -0.049 0.000 0.905 467 Q HN 0.682 nan 8.270 nan 0.000 0.429 468 E N -0.076 120.075 120.200 -0.081 0.000 2.112 468 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 468 E C 1.859 178.466 176.600 0.011 0.000 0.979 468 E CA 1.464 57.838 56.400 -0.044 0.000 0.814 468 E CB 0.340 29.995 29.700 -0.075 0.000 0.762 468 E HN 0.562 nan 8.360 nan 0.000 0.460 469 c N -1.416 117.220 118.600 0.060 0.000 4.095 469 c HA 0.404 4.973 4.570 -0.000 0.000 0.327 469 c C 0.147 174.432 174.090 0.325 0.000 1.811 469 c CA -0.836 55.584 56.329 0.150 0.000 1.785 469 c CB -1.001 41.580 42.510 0.117 0.000 3.120 469 c HN -0.140 nan 8.230 nan 0.000 0.621 470 F N 3.110 123.062 119.950 0.003 0.000 2.418 470 F HA 0.620 5.146 4.527 -0.000 0.000 0.341 470 F C 0.773 176.596 175.800 0.037 0.000 1.120 470 F CA 0.135 58.158 58.000 0.039 0.000 1.232 470 F CB 0.554 39.613 39.000 0.098 0.000 1.175 470 F HN 0.362 nan 8.300 nan 0.000 0.569 471 Q N -0.127 119.774 119.800 0.168 0.000 2.814 471 Q HA 0.309 4.649 4.340 -0.000 0.000 0.283 471 Q C -0.887 175.154 176.000 0.068 0.000 1.071 471 Q CA -1.105 54.752 55.803 0.091 0.000 0.849 471 Q CB 2.015 30.778 28.738 0.042 0.000 1.437 471 Q HN 0.574 nan 8.270 nan 0.000 0.492 472 E N 1.248 121.472 120.200 0.039 0.000 2.338 472 E HA 0.070 4.420 4.350 -0.000 0.000 0.272 472 E C -0.666 175.936 176.600 0.004 0.000 1.029 472 E CA -0.261 56.151 56.400 0.020 0.000 0.872 472 E CB 0.813 30.522 29.700 0.014 0.000 1.015 472 E HN 0.317 nan 8.360 nan 0.000 0.417 473 R N 2.635 123.131 120.500 -0.008 0.000 2.502 473 R HA 0.022 4.362 4.340 -0.000 0.000 0.292 473 R C -0.800 175.495 176.300 -0.009 0.000 0.998 473 R CA 0.167 56.259 56.100 -0.014 0.000 1.056 473 R CB 0.435 30.722 30.300 -0.022 0.000 0.939 473 R HN 0.335 nan 8.270 nan 0.000 0.411 474 S N 3.483 119.179 115.700 -0.008 0.000 2.610 474 S HA 0.214 4.684 4.470 -0.000 0.000 0.273 474 S C -0.103 174.493 174.600 -0.005 0.000 1.274 474 S CA -0.955 57.242 58.200 -0.005 0.000 1.023 474 S CB 1.028 64.226 63.200 -0.003 0.000 0.962 474 S HN 0.651 nan 8.310 nan 0.000 0.523 475 N N 0.000 118.698 118.700 -0.004 0.000 1.763 475 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 475 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 475 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667