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 3my0_1_B DATA FIRST_RESID 195 DATA SEQUENCE QRTVARQVAL VECVGKGRYG EVWRGLWHGE SVAVKIFSSR DEQSWFRETE DATA SEQUENCE IYNTVLLRHD NILGFIASDM TXXXXXTQLW LITHYHEHGS LYDFLQRQTL DATA SEQUENCE EPHLALRLAV SAACGLAHLH VEIFGTQGKP AIAHRDFKSR NVLVKSNLQC DATA SEQUENCE CIADLGLAVM HSQGSDYLDI GNNPRVGTKR YMAPEVLDEQ IRTDCFESYK DATA SEQUENCE WTDIWAFGLV LWEIARRTIV NGIVEDYRPP FYDVVPNDPS FEDMKKVVCV DATA SEQUENCE DQQTPTIPNR LAADPVLSGL AQMMRECWYP NPSARLTALR IKKTLQKISN 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 195 Q HA 0.000 nan 4.340 nan 0.000 0.214 195 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 195 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 195 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 196 R N -0.026 120.464 120.500 -0.017 0.000 2.236 196 R HA 0.478 4.817 4.340 -0.001 0.000 0.208 196 R C 1.949 178.233 176.300 -0.026 0.000 1.036 196 R CA 2.135 58.224 56.100 -0.017 0.000 1.001 196 R CB -0.578 29.719 30.300 -0.005 0.000 0.896 196 R HN 1.262 nan 8.270 nan 0.000 0.464 197 T N -1.496 113.045 114.554 -0.022 0.000 3.293 197 T HA 0.665 5.014 4.350 -0.001 0.000 0.276 197 T C 1.317 176.005 174.700 -0.020 0.000 1.003 197 T CA 0.527 62.627 62.100 0.001 0.000 0.916 197 T CB -0.146 68.745 68.868 0.037 0.000 1.134 197 T HN 0.432 nan 8.240 nan 0.000 0.530 198 V N 0.272 120.114 119.914 -0.119 0.000 2.939 198 V HA 0.699 4.818 4.120 -0.001 0.000 0.228 198 V C 2.681 178.624 176.094 -0.251 0.000 1.162 198 V CA 0.907 63.016 62.300 -0.319 0.000 1.222 198 V CB -1.032 30.522 31.823 -0.449 0.000 1.053 198 V HN 0.366 nan 8.190 nan 0.000 0.504 199 A N 0.596 123.330 122.820 -0.144 0.000 2.194 199 A HA -0.078 4.242 4.320 -0.001 0.000 0.220 199 A C 2.355 179.931 177.584 -0.012 0.000 1.162 199 A CA 2.830 54.863 52.037 -0.007 0.000 0.674 199 A CB -0.874 18.136 19.000 0.016 0.000 0.789 199 A HN 1.075 nan 8.150 nan 0.000 0.470 200 R N -0.818 119.659 120.500 -0.038 0.000 2.093 200 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 200 R C 1.981 178.324 176.300 0.072 0.000 1.101 200 R CA 1.765 57.857 56.100 -0.014 0.000 0.979 200 R CB -0.857 29.433 30.300 -0.016 0.000 0.877 200 R HN 0.667 nan 8.270 nan 0.000 0.441 201 Q N -0.476 119.413 119.800 0.148 0.000 2.354 201 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 201 Q C 0.357 176.553 176.000 0.327 0.000 0.933 201 Q CA 0.198 56.162 55.803 0.268 0.000 0.901 201 Q CB 0.568 29.591 28.738 0.475 0.000 1.007 201 Q HN 0.373 nan 8.270 nan 0.000 0.495 202 V N 1.703 121.783 119.914 0.278 0.000 2.540 202 V HA 0.129 4.248 4.120 -0.001 0.000 0.297 202 V C 0.042 176.247 176.094 0.185 0.000 1.024 202 V CA -0.068 62.386 62.300 0.256 0.000 1.105 202 V CB 0.455 32.374 31.823 0.160 0.000 0.938 202 V HN 0.223 nan 8.190 nan 0.000 0.482 203 A N 7.163 130.067 122.820 0.140 0.000 2.292 203 A HA 0.724 5.043 4.320 -0.001 0.000 0.319 203 A C -0.472 177.133 177.584 0.035 0.000 1.206 203 A CA -0.644 51.440 52.037 0.078 0.000 0.835 203 A CB 0.486 19.525 19.000 0.065 0.000 1.164 203 A HN 0.791 nan 8.150 nan 0.000 0.505 204 L N 3.695 124.908 121.223 -0.016 0.000 2.276 204 L HA 0.321 4.660 4.340 -0.001 0.000 0.286 204 L C 0.514 177.448 176.870 0.106 0.000 1.061 204 L CA -0.452 54.368 54.840 -0.034 0.000 0.807 204 L CB 1.218 43.060 42.059 -0.361 0.000 1.177 204 L HN 0.598 nan 8.230 nan 0.000 0.429 205 V N 0.948 120.975 119.914 0.189 0.000 2.854 205 V HA 0.202 4.321 4.120 -0.001 0.000 0.236 205 V C 0.423 176.638 176.094 0.201 0.000 1.157 205 V CA 0.533 62.924 62.300 0.152 0.000 1.187 205 V CB 0.411 32.263 31.823 0.047 0.000 0.949 205 V HN 0.706 nan 8.190 nan 0.000 0.488 206 E N -0.466 119.832 120.200 0.163 0.000 2.292 206 E HA 0.289 4.639 4.350 -0.001 0.000 0.272 206 E C -1.625 174.794 176.600 -0.302 0.000 0.881 206 E CA -0.314 56.059 56.400 -0.046 0.000 0.754 206 E CB 2.575 32.238 29.700 -0.062 0.000 1.201 206 E HN 0.301 nan 8.360 nan 0.000 0.425 207 C N 3.646 122.447 119.300 -0.831 0.000 2.373 207 C HA 0.269 4.728 4.460 -0.001 0.000 0.354 207 C C 1.563 176.251 174.990 -0.504 0.000 1.249 207 C CA -0.260 58.049 59.018 -1.182 0.000 1.784 207 C CB -1.332 25.503 27.740 -1.509 0.000 2.408 207 C HN 0.618 nan 8.230 nan 0.000 0.542 208 V N 4.197 123.928 119.914 -0.304 0.000 3.578 208 V HA 0.581 4.701 4.120 -0.001 0.000 0.290 208 V C 0.728 176.788 176.094 -0.058 0.000 1.376 208 V CA 0.698 62.939 62.300 -0.099 0.000 1.083 208 V CB -0.475 31.382 31.823 0.056 0.000 0.911 208 V HN 1.076 nan 8.190 nan 0.000 0.433 209 G N -0.737 108.003 108.800 -0.099 0.000 2.702 209 G HA2 0.725 4.684 3.960 -0.001 0.000 0.296 209 G HA3 0.725 4.684 3.960 -0.001 0.000 0.296 209 G C -1.278 173.602 174.900 -0.033 0.000 1.463 209 G CA 0.030 45.131 45.100 0.001 0.000 0.890 209 G HN 0.664 nan 8.290 nan 0.000 0.534 210 K N -0.711 119.661 120.400 -0.047 0.000 2.542 210 K HA 1.012 5.331 4.320 -0.001 0.000 0.259 210 K C -0.000 176.411 176.600 -0.315 0.000 0.932 210 K CA 0.054 56.229 56.287 -0.187 0.000 0.820 210 K CB 1.813 34.228 32.500 -0.141 0.000 1.345 210 K HN 2.503 nan 8.250 nan 0.000 0.432 211 G N -1.162 107.273 108.800 -0.608 0.000 2.427 211 G HA2 0.552 4.511 3.960 -0.001 0.000 0.306 211 G HA3 0.552 4.511 3.960 -0.001 0.000 0.306 211 G C 0.659 175.238 174.900 -0.536 0.000 1.280 211 G CA 0.950 45.697 45.100 -0.588 0.000 0.837 211 G HN 1.324 nan 8.290 nan 0.000 0.482 212 R N -1.246 119.074 120.500 -0.300 0.000 2.189 212 R HA 0.091 4.430 4.340 -0.001 0.000 0.218 212 R C 2.214 178.470 176.300 -0.072 0.000 1.074 212 R CA 2.474 58.502 56.100 -0.120 0.000 0.991 212 R CB -1.639 28.661 30.300 -0.000 0.000 0.883 212 R HN 1.129 nan 8.270 nan 0.000 0.457 213 Y N -2.049 118.264 120.300 0.022 0.000 2.439 213 Y HA 0.350 4.899 4.550 -0.001 0.000 0.292 213 Y C 1.234 177.117 175.900 -0.028 0.000 1.130 213 Y CA -0.131 57.977 58.100 0.013 0.000 1.254 213 Y CB -0.207 38.231 38.460 -0.036 0.000 1.000 213 Y HN 0.512 nan 8.280 nan 0.000 0.554 214 G N -0.167 108.430 108.800 -0.337 0.000 2.204 214 G HA2 0.034 3.994 3.960 -0.001 0.000 0.153 214 G HA3 0.034 3.994 3.960 -0.001 0.000 0.153 214 G C -1.363 173.388 174.900 -0.249 0.000 1.295 214 G CA -0.382 44.631 45.100 -0.145 0.000 1.257 214 G HN 0.316 nan 8.290 nan 0.000 0.495 215 E N -1.225 118.989 120.200 0.023 0.000 2.356 215 E HA 0.582 4.931 4.350 -0.001 0.000 0.275 215 E C -1.343 175.388 176.600 0.218 0.000 0.904 215 E CA -0.824 55.639 56.400 0.105 0.000 0.757 215 E CB 3.170 32.984 29.700 0.189 0.000 1.232 215 E HN 0.431 nan 8.360 nan 0.000 0.442 216 V N 1.852 121.870 119.914 0.174 0.000 2.555 216 V HA 0.454 4.573 4.120 -0.001 0.000 0.302 216 V C -1.169 174.964 176.094 0.066 0.000 1.038 216 V CA -0.687 61.702 62.300 0.149 0.000 0.887 216 V CB 0.887 32.775 31.823 0.108 0.000 0.991 216 V HN 0.594 nan 8.190 nan 0.000 0.434 217 W N 2.742 124.001 121.300 -0.069 0.000 2.761 217 W HA 0.673 5.332 4.660 -0.001 0.000 0.340 217 W C 0.165 176.618 176.519 -0.110 0.000 1.072 217 W CA -0.790 56.498 57.345 -0.093 0.000 1.215 217 W CB 1.450 30.807 29.460 -0.171 0.000 1.420 217 W HN 0.407 nan 8.180 nan 0.000 0.519 218 R N 1.505 122.029 120.500 0.039 0.000 2.265 218 R HA 0.647 4.986 4.340 -0.001 0.000 0.314 218 R C 0.072 176.300 176.300 -0.119 0.000 1.053 218 R CA -0.077 55.854 56.100 -0.282 0.000 0.931 218 R CB 0.276 30.255 30.300 -0.536 0.000 1.024 218 R HN 0.698 nan 8.270 nan 0.000 0.457 219 G N 3.749 112.456 108.800 -0.156 0.000 2.519 219 G HA2 0.479 4.438 3.960 -0.001 0.000 0.307 219 G HA3 0.479 4.438 3.960 -0.001 0.000 0.307 219 G C -1.292 173.590 174.900 -0.029 0.000 1.266 219 G CA -0.798 44.272 45.100 -0.051 0.000 0.970 219 G HN 0.463 nan 8.290 nan 0.000 0.481 220 L N 0.681 121.923 121.223 0.032 0.000 2.296 220 L HA 0.501 4.840 4.340 -0.001 0.000 0.286 220 L C -1.287 175.691 176.870 0.179 0.000 1.023 220 L CA -0.711 54.167 54.840 0.063 0.000 0.812 220 L CB 1.947 44.021 42.059 0.025 0.000 1.223 220 L HN 0.618 nan 8.230 nan 0.000 0.421 221 W N 2.754 124.042 121.300 -0.020 0.000 2.587 221 W HA 0.411 5.071 4.660 0.000 0.000 0.324 221 W C 0.639 177.154 176.519 -0.008 0.000 1.008 221 W CA -0.088 57.253 57.345 -0.006 0.000 1.265 221 W CB 0.436 29.896 29.460 0.000 0.000 1.328 221 W HN 0.789 nan 8.180 nan 0.000 0.432 222 H N 2.662 121.377 119.070 -0.592 0.000 2.506 222 H HA 0.075 4.630 4.556 -0.001 0.000 0.323 222 H C 1.683 176.840 175.328 -0.286 0.000 1.076 222 H CA 1.890 57.600 56.048 -0.563 0.000 1.108 222 H CB -1.487 27.694 29.762 -0.968 0.000 1.569 222 H HN 2.311 nan 8.280 nan 0.000 0.399 223 G N -2.548 106.160 108.800 -0.154 0.000 2.458 223 G HA2 0.198 4.157 3.960 -0.001 0.000 0.237 223 G HA3 0.198 4.157 3.960 -0.001 0.000 0.237 223 G C 0.733 175.608 174.900 -0.042 0.000 1.113 223 G CA 1.725 46.773 45.100 -0.086 0.000 0.655 223 G HN 2.415 nan 8.290 nan 0.000 0.513 224 E N 0.680 120.866 120.200 -0.023 0.000 2.318 224 E HA 0.743 5.092 4.350 -0.001 0.000 0.265 224 E C 0.215 176.847 176.600 0.053 0.000 1.069 224 E CA 0.338 56.753 56.400 0.025 0.000 0.893 224 E CB 0.777 30.511 29.700 0.056 0.000 1.076 224 E HN 0.902 nan 8.360 nan 0.000 0.414 225 S N -0.387 115.337 115.700 0.041 0.000 2.508 225 S HA 0.584 5.053 4.470 -0.001 0.000 0.284 225 S C -0.000 174.635 174.600 0.059 0.000 1.192 225 S CA -0.060 58.141 58.200 0.002 0.000 1.070 225 S CB 0.739 63.928 63.200 -0.019 0.000 1.004 225 S HN 1.105 nan 8.310 nan 0.000 0.493 226 V N 0.040 119.963 119.914 0.015 0.000 3.001 226 V HA 1.008 5.127 4.120 -0.001 0.000 0.314 226 V C -0.313 175.806 176.094 0.040 0.000 1.099 226 V CA -1.391 60.951 62.300 0.071 0.000 0.989 226 V CB 1.427 33.286 31.823 0.059 0.000 1.040 226 V HN 0.884 nan 8.190 nan 0.000 0.434 227 A N 2.028 124.928 122.820 0.133 0.000 2.290 227 A HA 0.812 5.131 4.320 -0.001 0.000 0.310 227 A C -0.495 177.115 177.584 0.043 0.000 1.202 227 A CA -0.594 51.538 52.037 0.158 0.000 0.837 227 A CB 1.153 20.287 19.000 0.223 0.000 1.139 227 A HN 1.402 nan 8.150 nan 0.000 0.509 228 V N 3.555 123.471 119.914 0.003 0.000 2.349 228 V HA 0.284 4.403 4.120 -0.001 0.000 0.284 228 V C 0.169 176.213 176.094 -0.084 0.000 1.014 228 V CA -0.591 61.634 62.300 -0.125 0.000 0.826 228 V CB 1.188 32.773 31.823 -0.398 0.000 1.009 228 V HN 0.899 nan 8.190 nan 0.000 0.431 229 K N 5.764 126.155 120.400 -0.014 0.000 2.267 229 K HA 0.512 4.832 4.320 -0.001 0.000 0.282 229 K C -0.658 175.938 176.600 -0.007 0.000 1.078 229 K CA -0.420 55.857 56.287 -0.016 0.000 0.903 229 K CB 0.517 32.980 32.500 -0.063 0.000 1.111 229 K HN 0.632 nan 8.250 nan 0.000 0.475 230 I N 5.759 126.297 120.570 -0.053 0.000 2.312 230 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 230 I C -0.165 176.037 176.117 0.142 0.000 1.031 230 I CA -0.609 60.716 61.300 0.040 0.000 1.293 230 I CB 0.427 38.396 38.000 -0.053 0.000 1.403 230 I HN 0.440 nan 8.210 nan 0.000 0.484 231 F N 4.007 124.060 119.950 0.172 0.000 2.389 231 F HA 0.217 4.743 4.527 -0.001 0.000 0.337 231 F C 1.233 177.101 175.800 0.114 0.000 1.112 231 F CA -0.225 57.883 58.000 0.181 0.000 1.192 231 F CB 1.187 40.307 39.000 0.201 0.000 1.185 231 F HN 0.484 nan 8.300 nan 0.000 0.552 232 S N 0.287 116.145 115.700 0.264 0.000 2.603 232 S HA 0.130 4.599 4.470 -0.001 0.000 0.268 232 S C 0.981 175.678 174.600 0.162 0.000 1.317 232 S CA -0.295 57.999 58.200 0.157 0.000 1.012 232 S CB 1.297 64.552 63.200 0.093 0.000 0.926 232 S HN 0.687 nan 8.310 nan 0.000 0.539 233 S N 1.396 117.153 115.700 0.096 0.000 2.400 233 S HA -0.127 4.342 4.470 -0.001 0.000 0.232 233 S C 2.178 176.825 174.600 0.079 0.000 1.025 233 S CA 1.005 59.246 58.200 0.068 0.000 0.993 233 S CB -1.127 62.096 63.200 0.039 0.000 0.808 233 S HN 1.028 nan 8.310 nan 0.000 0.478 234 R N 0.957 121.510 120.500 0.087 0.000 2.316 234 R HA 0.118 4.458 4.340 -0.001 0.000 0.202 234 R C 1.321 177.699 176.300 0.129 0.000 1.029 234 R CA 1.445 57.598 56.100 0.088 0.000 1.018 234 R CB -0.974 29.370 30.300 0.073 0.000 0.888 234 R HN 0.498 nan 8.270 nan 0.000 0.471 235 D N -1.105 119.409 120.400 0.189 0.000 2.599 235 D HA 0.115 4.754 4.640 -0.001 0.000 0.249 235 D C 0.783 177.264 176.300 0.301 0.000 1.313 235 D CA -0.198 53.965 54.000 0.273 0.000 0.815 235 D CB 0.146 41.172 40.800 0.376 0.000 1.077 235 D HN 0.565 nan 8.370 nan 0.000 0.492 236 E N -0.259 120.055 120.200 0.191 0.000 2.130 236 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 236 E C 1.368 178.086 176.600 0.198 0.000 0.998 236 E CA 0.932 57.414 56.400 0.137 0.000 0.806 236 E CB 0.220 29.953 29.700 0.056 0.000 0.738 236 E HN 0.177 nan 8.360 nan 0.000 0.459 237 Q N 0.044 119.946 119.800 0.169 0.000 2.224 237 Q HA -0.048 4.292 4.340 -0.001 0.000 0.203 237 Q C 2.004 178.121 176.000 0.195 0.000 0.970 237 Q CA 1.000 56.911 55.803 0.180 0.000 0.865 237 Q CB 0.117 28.923 28.738 0.114 0.000 0.922 237 Q HN 0.040 nan 8.270 nan 0.000 0.445 238 S N -0.758 115.056 115.700 0.190 0.000 2.368 238 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 238 S C 1.185 175.804 174.600 0.033 0.000 1.029 238 S CA 1.018 59.328 58.200 0.185 0.000 0.988 238 S CB -0.505 62.916 63.200 0.369 0.000 0.838 238 S HN 0.676 nan 8.310 nan 0.000 0.462 239 W N 1.499 122.496 121.300 -0.505 0.000 2.342 239 W HA -0.189 4.470 4.660 -0.002 0.000 0.297 239 W C 1.779 178.158 176.519 -0.233 0.000 1.213 239 W CA 1.191 58.031 57.345 -0.841 0.000 1.251 239 W CB -0.501 28.265 29.460 -1.155 0.000 1.136 239 W HN 0.268 nan 8.180 nan 0.000 0.526 240 F N 1.670 121.540 119.950 -0.132 0.000 2.084 240 F HA -0.137 4.389 4.527 -0.001 0.000 0.296 240 F C 2.635 178.241 175.800 -0.322 0.000 1.111 240 F CA 2.436 60.262 58.000 -0.290 0.000 1.224 240 F CB -0.937 38.074 39.000 0.019 0.000 0.991 240 F HN -0.198 nan 8.300 nan 0.000 0.471 241 R N 0.865 121.282 120.500 -0.139 0.000 2.081 241 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 241 R C 2.213 178.319 176.300 -0.324 0.000 1.131 241 R CA 2.082 58.047 56.100 -0.226 0.000 0.960 241 R CB -0.823 29.432 30.300 -0.075 0.000 0.856 241 R HN 0.496 nan 8.270 nan 0.000 0.436 242 E N -1.464 118.571 120.200 -0.276 0.000 2.107 242 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 242 E C 1.349 177.761 176.600 -0.312 0.000 0.982 242 E CA 1.529 57.785 56.400 -0.239 0.000 0.809 242 E CB 0.077 29.774 29.700 -0.004 0.000 0.756 242 E HN 0.348 nan 8.360 nan 0.000 0.459 243 T N 0.595 114.834 114.554 -0.526 0.000 2.777 243 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 243 T C 1.652 176.023 174.700 -0.549 0.000 1.040 243 T CA 1.404 63.144 62.100 -0.599 0.000 1.141 243 T CB -0.196 68.075 68.868 -0.995 0.000 0.868 243 T HN 0.330 nan 8.240 nan 0.000 0.444 244 E N 0.787 120.606 120.200 -0.634 0.000 2.023 244 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 244 E C 2.199 178.560 176.600 -0.398 0.000 1.003 244 E CA 1.298 57.377 56.400 -0.535 0.000 0.809 244 E CB -0.290 29.050 29.700 -0.600 0.000 0.755 244 E HN 0.467 nan 8.360 nan 0.000 0.449 245 I N 0.017 120.345 120.570 -0.403 0.000 2.226 245 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 245 I C 2.194 178.072 176.117 -0.397 0.000 1.100 245 I CA 1.109 62.180 61.300 -0.382 0.000 1.374 245 I CB -0.334 37.404 38.000 -0.436 0.000 1.057 245 I HN 0.228 nan 8.210 nan 0.000 0.413 246 Y N 0.923 120.924 120.300 -0.497 0.000 2.293 246 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 246 Y C 2.163 177.683 175.900 -0.632 0.000 1.137 246 Y CA 1.393 59.071 58.100 -0.703 0.000 1.202 246 Y CB -0.716 36.909 38.460 -1.392 0.000 0.990 246 Y HN 0.256 nan 8.280 nan 0.000 0.537 247 N N -1.976 116.506 118.700 -0.364 0.000 2.463 247 N HA -0.057 4.683 4.740 -0.001 0.000 0.181 247 N C 1.283 176.710 175.510 -0.138 0.000 1.078 247 N CA 1.190 54.119 53.050 -0.202 0.000 0.902 247 N CB 0.149 38.533 38.487 -0.171 0.000 0.970 247 N HN 0.103 nan 8.380 nan 0.000 0.451 248 T N -0.643 113.810 114.554 -0.167 0.000 2.978 248 T HA 0.210 4.560 4.350 -0.001 0.000 0.248 248 T C 0.204 174.836 174.700 -0.114 0.000 1.018 248 T CA 0.112 62.132 62.100 -0.134 0.000 1.026 248 T CB 0.812 69.583 68.868 -0.162 0.000 1.032 248 T HN -0.191 nan 8.240 nan 0.000 0.485 249 V N 2.910 122.747 119.914 -0.129 0.000 2.417 249 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 249 V C -0.517 175.542 176.094 -0.057 0.000 1.024 249 V CA -1.070 61.164 62.300 -0.109 0.000 0.861 249 V CB 1.721 33.453 31.823 -0.152 0.000 0.985 249 V HN 0.230 nan 8.190 nan 0.000 0.436 250 L N 5.934 127.140 121.223 -0.029 0.000 2.536 250 L HA 0.242 4.581 4.340 -0.001 0.000 0.282 250 L C 0.537 177.445 176.870 0.062 0.000 1.147 250 L CA 1.009 55.863 54.840 0.024 0.000 0.936 250 L CB -0.466 41.608 42.059 0.026 0.000 1.279 250 L HN 0.647 nan 8.230 nan 0.000 0.461 251 L N 3.632 124.918 121.223 0.105 0.000 2.701 251 L HA 0.252 4.591 4.340 -0.001 0.000 0.238 251 L C 1.358 178.397 176.870 0.282 0.000 1.106 251 L CA -0.097 54.851 54.840 0.181 0.000 0.898 251 L CB -0.016 42.099 42.059 0.093 0.000 1.188 251 L HN 0.686 nan 8.230 nan 0.000 0.508 252 R N 0.950 121.577 120.500 0.213 0.000 2.500 252 R HA 0.001 4.341 4.340 -0.001 0.000 0.281 252 R C -0.390 176.018 176.300 0.179 0.000 0.953 252 R CA 0.902 57.115 56.100 0.188 0.000 1.108 252 R CB -0.914 29.470 30.300 0.140 0.000 0.901 252 R HN 0.404 nan 8.270 nan 0.000 0.410 253 H N 1.026 120.097 119.070 0.002 0.000 3.140 253 H HA 0.117 4.673 4.556 -0.001 0.000 0.336 253 H C -0.499 174.813 175.328 -0.027 0.000 1.142 253 H CA -0.670 55.298 56.048 -0.133 0.000 1.308 253 H CB 1.956 31.457 29.762 -0.435 0.000 1.970 253 H HN 0.715 nan 8.280 nan 0.000 0.521 254 D N 2.374 122.591 120.400 -0.305 0.000 2.203 254 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 254 D C 0.477 176.778 176.300 0.003 0.000 0.997 254 D CA 1.490 55.408 54.000 -0.136 0.000 0.863 254 D CB 0.117 40.790 40.800 -0.211 0.000 0.928 254 D HN 0.527 nan 8.370 nan 0.000 0.458 255 N N -0.661 118.119 118.700 0.135 0.000 2.320 255 N HA 0.275 5.015 4.740 -0.001 0.000 0.237 255 N C -0.428 175.241 175.510 0.265 0.000 1.129 255 N CA -0.038 53.151 53.050 0.231 0.000 0.854 255 N CB 0.993 39.646 38.487 0.276 0.000 1.083 255 N HN 0.096 nan 8.380 nan 0.000 0.504 256 I N 0.803 121.529 120.570 0.261 0.000 2.569 256 I HA 0.192 4.362 4.170 -0.001 0.000 0.290 256 I C -0.879 175.391 176.117 0.255 0.000 1.088 256 I CA -1.200 60.252 61.300 0.253 0.000 1.047 256 I CB 2.277 40.437 38.000 0.266 0.000 1.237 256 I HN -0.067 nan 8.210 nan 0.000 0.421 257 L N 5.557 126.941 121.223 0.268 0.000 2.540 257 L HA 0.276 4.616 4.340 -0.001 0.000 0.276 257 L C 0.724 177.705 176.870 0.186 0.000 1.212 257 L CA 0.556 55.553 54.840 0.262 0.000 0.893 257 L CB 0.371 42.583 42.059 0.254 0.000 1.138 257 L HN 0.683 nan 8.230 nan 0.000 0.491 258 G N 4.939 113.763 108.800 0.040 0.000 2.378 258 G HA2 0.176 4.135 3.960 -0.001 0.000 0.255 258 G HA3 0.176 4.135 3.960 -0.001 0.000 0.255 258 G C -0.761 173.872 174.900 -0.446 0.000 1.270 258 G CA -0.455 44.456 45.100 -0.316 0.000 0.876 258 G HN 0.665 nan 8.290 nan 0.000 0.521 259 F N 2.802 122.427 119.950 -0.541 0.000 2.394 259 F HA 0.557 5.084 4.527 -0.001 0.000 0.340 259 F C 0.825 176.383 175.800 -0.403 0.000 1.105 259 F CA -0.853 56.760 58.000 -0.646 0.000 1.124 259 F CB 1.087 39.538 39.000 -0.914 0.000 1.145 259 F HN 0.308 nan 8.300 nan 0.000 0.505 260 I N 3.423 123.369 120.570 -1.039 0.000 3.570 260 I HA 0.424 4.593 4.170 -0.001 0.000 0.270 260 I C 0.303 175.781 176.117 -1.065 0.000 1.162 260 I CA 0.070 60.892 61.300 -0.797 0.000 1.413 260 I CB 0.420 38.139 38.000 -0.468 0.000 1.437 260 I HN 0.646 nan 8.210 nan 0.000 0.457 261 A N -0.180 121.898 122.820 -1.236 0.000 2.601 261 A HA 0.708 5.027 4.320 -0.001 0.000 0.291 261 A C -1.188 176.215 177.584 -0.302 0.000 1.075 261 A CA -0.327 51.270 52.037 -0.732 0.000 0.671 261 A CB 1.754 20.533 19.000 -0.369 0.000 1.277 261 A HN -0.046 nan 8.150 nan 0.000 0.417 262 S N -0.119 115.634 115.700 0.087 0.000 2.571 262 S HA 0.694 5.163 4.470 -0.001 0.000 0.284 262 S C -1.906 172.886 174.600 0.319 0.000 1.128 262 S CA -0.323 58.069 58.200 0.321 0.000 0.970 262 S CB 1.502 64.887 63.200 0.309 0.000 1.039 262 S HN 0.786 nan 8.310 nan 0.000 0.485 263 D N 2.334 122.993 120.400 0.432 0.000 2.756 263 D HA 0.415 5.055 4.640 -0.001 0.000 0.226 263 D C -1.062 175.331 176.300 0.154 0.000 1.186 263 D CA -0.375 53.760 54.000 0.225 0.000 0.845 263 D CB 1.847 42.665 40.800 0.029 0.000 1.610 263 D HN 0.579 nan 8.370 nan 0.000 0.465 264 M N 1.913 121.526 119.600 0.022 0.000 2.404 264 M HA 0.588 5.068 4.480 -0.001 0.000 0.338 264 M C -1.059 175.099 176.300 -0.236 0.000 1.150 264 M CA 0.088 55.289 55.300 -0.166 0.000 1.016 264 M CB 1.489 34.022 32.600 -0.112 0.000 1.672 264 M HN 0.399 nan 8.290 nan 0.000 0.448 272 Q N 0.066 119.813 119.800 -0.090 0.000 2.331 272 Q HA 0.622 4.962 4.340 -0.001 0.000 0.272 272 Q C -1.371 174.576 176.000 -0.089 0.000 1.062 272 Q CA -0.803 54.994 55.803 -0.010 0.000 0.806 272 Q CB 2.814 31.648 28.738 0.159 0.000 1.312 272 Q HN 0.571 nan 8.270 nan 0.000 0.431 273 L N 1.949 123.124 121.223 -0.080 0.000 2.264 273 L HA 0.502 4.841 4.340 -0.001 0.000 0.289 273 L C -1.043 175.985 176.870 0.264 0.000 1.044 273 L CA -0.569 54.037 54.840 -0.390 0.000 0.807 273 L CB 0.519 41.930 42.059 -1.080 0.000 1.192 273 L HN 0.436 nan 8.230 nan 0.000 0.425 274 W N 4.327 125.666 121.300 0.065 0.000 2.666 274 W HA 0.579 5.238 4.660 -0.002 0.000 0.334 274 W C -0.787 176.055 176.519 0.539 0.000 1.051 274 W CA -0.946 56.577 57.345 0.297 0.000 1.224 274 W CB 1.639 31.182 29.460 0.139 0.000 1.405 274 W HN 0.097 nan 8.180 nan 0.000 0.513 275 L N 4.593 126.238 121.223 0.704 0.000 2.376 275 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 275 L C -1.129 175.891 176.870 0.250 0.000 0.987 275 L CA -0.805 54.350 54.840 0.525 0.000 0.828 275 L CB 0.916 43.367 42.059 0.654 0.000 1.249 275 L HN 0.307 nan 8.230 nan 0.000 0.409 276 I N 4.540 125.159 120.570 0.080 0.000 2.377 276 I HA 0.678 4.847 4.170 -0.001 0.000 0.293 276 I C 0.270 176.273 176.117 -0.189 0.000 0.987 276 I CA -0.107 61.159 61.300 -0.056 0.000 1.185 276 I CB 1.950 39.889 38.000 -0.103 0.000 1.341 276 I HN 0.779 nan 8.210 nan 0.000 0.455 277 T N 0.333 114.820 114.554 -0.112 0.000 2.804 277 T HA 0.461 4.810 4.350 -0.001 0.000 0.290 277 T C -0.272 174.402 174.700 -0.044 0.000 1.099 277 T CA -0.902 61.106 62.100 -0.154 0.000 1.011 277 T CB 0.768 69.595 68.868 -0.068 0.000 1.291 277 T HN 0.501 nan 8.240 nan 0.000 0.523 278 H N -0.558 118.464 119.070 -0.080 0.000 2.929 278 H HA 0.252 4.807 4.556 -0.001 0.000 0.358 278 H C -1.047 174.166 175.328 -0.193 0.000 1.111 278 H CA -0.117 55.850 56.048 -0.135 0.000 1.409 278 H CB 0.297 29.950 29.762 -0.182 0.000 1.373 278 H HN 0.540 nan 8.280 nan 0.000 0.610 279 Y N 1.412 121.580 120.300 -0.221 0.000 2.360 279 Y HA 0.232 4.781 4.550 -0.001 0.000 0.337 279 Y C -0.861 174.786 175.900 -0.423 0.000 1.039 279 Y CA -0.900 57.059 58.100 -0.234 0.000 1.109 279 Y CB 0.804 39.211 38.460 -0.088 0.000 1.201 279 Y HN 0.622 nan 8.280 nan 0.000 0.458 280 H N 4.376 123.074 119.070 -0.620 0.000 2.646 280 H HA 0.250 4.806 4.556 -0.001 0.000 0.328 280 H C 0.508 175.397 175.328 -0.730 0.000 0.998 280 H CA -0.580 55.165 56.048 -0.506 0.000 1.225 280 H CB 1.623 31.234 29.762 -0.251 0.000 1.457 280 H HN 0.796 nan 8.280 nan 0.000 0.505 281 E N 1.543 121.483 120.200 -0.434 0.000 2.085 281 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 281 E C 0.776 177.318 176.600 -0.096 0.000 0.994 281 E CA 1.108 57.350 56.400 -0.263 0.000 0.801 281 E CB 0.067 29.698 29.700 -0.116 0.000 0.743 281 E HN 0.735 nan 8.360 nan 0.000 0.453 282 H N -0.246 118.791 119.070 -0.056 0.000 2.518 282 H HA -0.004 4.551 4.556 -0.001 0.000 0.289 282 H C 1.264 176.598 175.328 0.009 0.000 1.051 282 H CA -0.044 56.015 56.048 0.018 0.000 1.280 282 H CB 0.112 29.864 29.762 -0.016 0.000 1.380 282 H HN 0.261 nan 8.280 nan 0.000 0.566 283 G N 0.278 109.101 108.800 0.039 0.000 2.598 283 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.244 283 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.244 283 G C 0.152 175.069 174.900 0.027 0.000 1.302 283 G CA -0.111 44.998 45.100 0.015 0.000 0.903 283 G HN 0.540 nan 8.290 nan 0.000 0.575 284 S N -0.716 115.007 115.700 0.039 0.000 2.608 284 S HA 0.478 4.947 4.470 -0.001 0.000 0.261 284 S C 1.528 176.162 174.600 0.056 0.000 1.314 284 S CA 0.311 58.527 58.200 0.027 0.000 0.992 284 S CB 1.467 64.686 63.200 0.033 0.000 0.935 284 S HN 1.753 nan 8.310 nan 0.000 0.564 285 L N 0.586 121.825 121.223 0.026 0.000 2.079 285 L HA -0.032 4.307 4.340 -0.001 0.000 0.210 285 L C 2.131 179.046 176.870 0.075 0.000 1.081 285 L CA 1.775 56.648 54.840 0.054 0.000 0.752 285 L CB -1.363 40.703 42.059 0.012 0.000 0.896 285 L HN 0.865 nan 8.230 nan 0.000 0.433 286 Y N 0.480 120.743 120.300 -0.062 0.000 2.081 286 Y HA -0.321 4.228 4.550 -0.001 0.000 0.280 286 Y C 2.354 178.117 175.900 -0.227 0.000 1.163 286 Y CA 2.288 60.292 58.100 -0.161 0.000 1.135 286 Y CB -0.326 38.076 38.460 -0.098 0.000 0.970 286 Y HN 0.324 nan 8.280 nan 0.000 0.498 287 D N -0.425 120.012 120.400 0.063 0.000 2.104 287 D HA -0.233 4.406 4.640 -0.001 0.000 0.194 287 D C 2.058 178.307 176.300 -0.085 0.000 0.994 287 D CA 1.704 55.697 54.000 -0.011 0.000 0.830 287 D CB -0.796 40.057 40.800 0.089 0.000 0.959 287 D HN 0.408 nan 8.370 nan 0.000 0.452 288 F N 1.508 121.359 119.950 -0.165 0.000 2.102 288 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 288 F C 2.256 177.924 175.800 -0.221 0.000 1.105 288 F CA 0.992 58.880 58.000 -0.187 0.000 1.239 288 F CB -0.300 38.599 39.000 -0.168 0.000 0.991 288 F HN -0.135 nan 8.300 nan 0.000 0.474 289 L N -0.253 120.866 121.223 -0.173 0.000 2.275 289 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 289 L C 2.324 178.961 176.870 -0.388 0.000 1.119 289 L CA 1.006 55.690 54.840 -0.260 0.000 0.790 289 L CB -0.699 41.288 42.059 -0.120 0.000 0.919 289 L HN 0.258 nan 8.230 nan 0.000 0.443 290 Q N 0.666 120.146 119.800 -0.533 0.000 2.020 290 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 290 Q C 2.229 178.054 176.000 -0.291 0.000 0.982 290 Q CA 1.862 57.383 55.803 -0.470 0.000 0.838 290 Q CB 0.132 28.589 28.738 -0.469 0.000 0.899 290 Q HN 0.331 nan 8.270 nan 0.000 0.423 291 R N -0.719 119.600 120.500 -0.302 0.000 2.140 291 R HA 0.133 4.472 4.340 -0.001 0.000 0.213 291 R C 0.273 176.384 176.300 -0.314 0.000 1.059 291 R CA 0.497 56.441 56.100 -0.259 0.000 1.000 291 R CB 0.195 30.360 30.300 -0.225 0.000 0.910 291 R HN 0.108 nan 8.270 nan 0.000 0.455 292 Q N 0.869 120.379 119.800 -0.482 0.000 2.266 292 Q HA 0.294 4.633 4.340 -0.001 0.000 0.261 292 Q C -0.315 175.444 176.000 -0.401 0.000 0.985 292 Q CA -0.331 55.146 55.803 -0.542 0.000 0.873 292 Q CB 1.979 30.097 28.738 -1.034 0.000 1.306 292 Q HN 0.218 nan 8.270 nan 0.000 0.447 293 T N -1.304 113.081 114.554 -0.282 0.000 2.929 293 T HA 0.761 5.110 4.350 -0.001 0.000 0.284 293 T C -0.041 174.562 174.700 -0.162 0.000 1.014 293 T CA -0.795 61.189 62.100 -0.193 0.000 1.051 293 T CB 0.657 69.440 68.868 -0.141 0.000 1.028 293 T HN 0.381 nan 8.240 nan 0.000 0.485 294 L N 1.786 122.941 121.223 -0.114 0.000 2.325 294 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 294 L C 0.596 177.432 176.870 -0.056 0.000 1.004 294 L CA -0.978 53.819 54.840 -0.072 0.000 0.823 294 L CB 1.563 43.594 42.059 -0.046 0.000 1.236 294 L HN 0.788 nan 8.230 nan 0.000 0.415 295 E N 4.056 124.230 120.200 -0.043 0.000 2.415 295 E HA 0.016 4.365 4.350 -0.001 0.000 0.262 295 E C -1.566 175.029 176.600 -0.009 0.000 1.038 295 E CA -1.394 54.995 56.400 -0.019 0.000 0.921 295 E CB 1.211 30.912 29.700 0.002 0.000 0.950 295 E HN 0.339 nan 8.360 nan 0.000 0.438 296 P HA -0.233 nan 4.420 nan 0.000 0.216 296 P C 0.951 178.290 177.300 0.066 0.000 1.154 296 P CA 1.474 64.589 63.100 0.024 0.000 0.865 296 P CB 0.032 31.748 31.700 0.027 0.000 0.789 297 H N -0.151 118.917 119.070 -0.002 0.000 2.319 297 H HA -0.156 4.400 4.556 -0.001 0.000 0.297 297 H C 1.715 177.049 175.328 0.010 0.000 1.097 297 H CA 1.588 57.638 56.048 0.003 0.000 1.285 297 H CB -1.113 28.651 29.762 0.004 0.000 1.368 297 H HN -0.045 nan 8.280 nan 0.000 0.495 298 L N 0.556 121.598 121.223 -0.301 0.000 2.072 298 L HA 0.113 4.452 4.340 -0.001 0.000 0.205 298 L C 2.513 179.310 176.870 -0.122 0.000 1.079 298 L CA 2.012 56.656 54.840 -0.326 0.000 0.752 298 L CB -1.580 40.371 42.059 -0.180 0.000 0.906 298 L HN 0.380 nan 8.230 nan 0.000 0.436 299 A N -0.285 122.503 122.820 -0.053 0.000 1.917 299 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 299 A C 2.374 179.957 177.584 -0.002 0.000 1.182 299 A CA 2.125 54.151 52.037 -0.019 0.000 0.633 299 A CB -1.013 17.975 19.000 -0.020 0.000 0.819 299 A HN 0.528 nan 8.150 nan 0.000 0.448 300 L N -0.965 120.271 121.223 0.021 0.000 2.109 300 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 300 L C 2.697 179.601 176.870 0.056 0.000 1.086 300 L CA 1.897 56.769 54.840 0.053 0.000 0.760 300 L CB -0.447 41.666 42.059 0.090 0.000 0.910 300 L HN 0.572 nan 8.230 nan 0.000 0.437 301 R N 0.013 120.530 120.500 0.029 0.000 2.073 301 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 301 R C 2.334 178.634 176.300 0.001 0.000 1.134 301 R CA 1.415 57.526 56.100 0.018 0.000 0.952 301 R CB -0.226 30.037 30.300 -0.063 0.000 0.850 301 R HN 0.364 nan 8.270 nan 0.000 0.433 302 L N 0.231 121.439 121.223 -0.025 0.000 2.046 302 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 302 L C 2.755 179.644 176.870 0.031 0.000 1.077 302 L CA 1.293 56.120 54.840 -0.022 0.000 0.747 302 L CB -0.623 41.415 42.059 -0.036 0.000 0.896 302 L HN 0.342 nan 8.230 nan 0.000 0.432 303 A N -0.518 122.329 122.820 0.045 0.000 1.898 303 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 303 A C 2.408 180.093 177.584 0.168 0.000 1.181 303 A CA 1.805 53.898 52.037 0.093 0.000 0.620 303 A CB -0.852 18.190 19.000 0.071 0.000 0.819 303 A HN 0.200 nan 8.150 nan 0.000 0.442 304 V N 0.792 120.775 119.914 0.114 0.000 2.453 304 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 304 V C 2.821 178.982 176.094 0.112 0.000 1.048 304 V CA 2.839 65.204 62.300 0.108 0.000 1.049 304 V CB -0.449 31.419 31.823 0.076 0.000 0.672 304 V HN 0.782 nan 8.190 nan 0.000 0.457 305 S N 0.746 116.504 115.700 0.096 0.000 2.368 305 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 305 S C 2.173 176.858 174.600 0.141 0.000 1.029 305 S CA 1.236 59.491 58.200 0.091 0.000 0.988 305 S CB -0.749 62.476 63.200 0.043 0.000 0.838 305 S HN 0.787 nan 8.310 nan 0.000 0.462 306 A N 2.381 125.310 122.820 0.182 0.000 1.908 306 A HA 0.207 4.526 4.320 -0.001 0.000 0.218 306 A C 2.539 180.337 177.584 0.356 0.000 1.181 306 A CA 1.915 54.133 52.037 0.302 0.000 0.627 306 A CB -1.516 17.690 19.000 0.344 0.000 0.818 306 A HN 0.872 nan 8.150 nan 0.000 0.445 307 A N -0.884 122.128 122.820 0.319 0.000 1.972 307 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 307 A C 2.288 179.861 177.584 -0.018 0.000 1.169 307 A CA 1.699 53.759 52.037 0.038 0.000 0.635 307 A CB -1.256 17.752 19.000 0.013 0.000 0.810 307 A HN 0.659 nan 8.150 nan 0.000 0.446 308 C N -1.000 118.346 119.300 0.076 0.000 2.432 308 C HA 0.044 4.503 4.460 -0.001 0.000 0.277 308 C C 2.994 178.045 174.990 0.101 0.000 1.249 308 C CA 0.308 59.390 59.018 0.108 0.000 1.725 308 C CB -1.718 26.129 27.740 0.178 0.000 2.028 308 C HN 0.673 nan 8.230 nan 0.000 0.477 309 G N 0.603 109.486 108.800 0.138 0.000 2.491 309 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 309 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 309 G C 1.516 176.436 174.900 0.034 0.000 1.180 309 G CA 1.202 46.371 45.100 0.116 0.000 0.774 309 G HN 0.440 nan 8.290 nan 0.000 0.562 310 L N 1.250 122.455 121.223 -0.031 0.000 2.093 310 L HA 0.207 4.546 4.340 -0.001 0.000 0.208 310 L C 3.126 179.781 176.870 -0.359 0.000 1.085 310 L CA 1.924 56.612 54.840 -0.253 0.000 0.755 310 L CB -0.649 41.108 42.059 -0.504 0.000 0.904 310 L HN 0.262 nan 8.230 nan 0.000 0.435 311 A N -1.598 121.074 122.820 -0.246 0.000 1.902 311 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 311 A C 2.402 179.946 177.584 -0.066 0.000 1.181 311 A CA 1.789 53.730 52.037 -0.159 0.000 0.623 311 A CB -1.047 17.898 19.000 -0.092 0.000 0.818 311 A HN 0.691 nan 8.150 nan 0.000 0.443 312 H N -0.197 118.761 119.070 -0.186 0.000 2.387 312 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 312 H C 1.943 177.186 175.328 -0.142 0.000 1.090 312 H CA 1.604 57.508 56.048 -0.241 0.000 1.332 312 H CB -0.100 29.275 29.762 -0.646 0.000 1.386 312 H HN 0.420 nan 8.280 nan 0.000 0.516 313 L N -0.159 120.990 121.223 -0.124 0.000 1.994 313 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 313 L C 2.670 179.571 176.870 0.051 0.000 1.071 313 L CA 1.545 56.355 54.840 -0.049 0.000 0.745 313 L CB -0.689 41.435 42.059 0.109 0.000 0.892 313 L HN 0.456 nan 8.230 nan 0.000 0.431 314 H N -1.727 117.296 119.070 -0.078 0.000 2.389 314 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 314 H C 0.736 176.044 175.328 -0.034 0.000 1.081 314 H CA 0.122 56.155 56.048 -0.024 0.000 1.345 314 H CB 0.361 30.087 29.762 -0.060 0.000 1.393 314 H HN 0.040 nan 8.280 nan 0.000 0.520 315 V N 2.387 122.315 119.914 0.023 0.000 2.488 315 V HA -0.008 4.111 4.120 -0.001 0.000 0.277 315 V C 0.112 176.097 176.094 -0.181 0.000 1.046 315 V CA -0.238 62.032 62.300 -0.050 0.000 0.986 315 V CB 1.225 33.027 31.823 -0.035 0.000 0.989 315 V HN 0.278 nan 8.190 nan 0.000 0.475 316 E N 5.821 125.859 120.200 -0.269 0.000 2.299 316 E HA 0.211 4.560 4.350 -0.001 0.000 0.272 316 E C -0.531 175.729 176.600 -0.566 0.000 1.043 316 E CA -0.327 55.763 56.400 -0.517 0.000 0.895 316 E CB 0.613 29.841 29.700 -0.787 0.000 1.011 316 E HN 0.644 nan 8.360 nan 0.000 0.432 317 I N 5.277 125.601 120.570 -0.410 0.000 2.416 317 I HA 0.118 4.287 4.170 -0.001 0.000 0.288 317 I C -0.232 175.682 176.117 -0.337 0.000 1.051 317 I CA -0.184 60.968 61.300 -0.246 0.000 1.375 317 I CB 0.377 38.317 38.000 -0.100 0.000 1.407 317 I HN 0.384 nan 8.210 nan 0.000 0.516 318 F N 4.024 123.955 119.950 -0.032 0.000 2.397 318 F HA 0.792 5.318 4.527 -0.001 0.000 0.331 318 F C 0.921 176.707 175.800 -0.024 0.000 1.090 318 F CA -0.173 57.804 58.000 -0.037 0.000 1.065 318 F CB 1.653 40.632 39.000 -0.035 0.000 1.184 318 F HN 0.615 nan 8.300 nan 0.000 0.499 319 G N 0.421 109.318 108.800 0.162 0.000 2.359 319 G HA2 0.210 4.170 3.960 -0.001 0.000 0.303 319 G HA3 0.210 4.170 3.960 -0.001 0.000 0.303 319 G C -0.266 174.659 174.900 0.042 0.000 1.293 319 G CA -0.357 44.795 45.100 0.087 0.000 0.964 319 G HN 0.837 nan 8.290 nan 0.000 0.531 320 T N -2.784 111.787 114.554 0.028 0.000 3.214 320 T HA 0.441 4.790 4.350 -0.001 0.000 0.264 320 T C 0.604 175.308 174.700 0.008 0.000 1.012 320 T CA 0.487 62.594 62.100 0.013 0.000 0.901 320 T CB 0.182 69.057 68.868 0.012 0.000 1.070 320 T HN 0.537 nan 8.240 nan 0.000 0.561 321 Q N 0.661 120.468 119.800 0.011 0.000 2.366 321 Q HA 0.384 4.723 4.340 -0.001 0.000 0.356 321 Q C 0.701 176.702 176.000 0.002 0.000 0.866 321 Q CA -0.756 55.052 55.803 0.007 0.000 1.109 321 Q CB 1.148 29.897 28.738 0.017 0.000 1.361 321 Q HN 0.574 nan 8.270 nan 0.000 0.404 322 G N 1.702 110.494 108.800 -0.014 0.000 2.531 322 G HA2 0.515 4.474 3.960 -0.001 0.000 0.253 322 G HA3 0.515 4.474 3.960 -0.001 0.000 0.253 322 G C -0.339 174.511 174.900 -0.083 0.000 1.439 322 G CA -0.193 44.881 45.100 -0.043 0.000 1.056 322 G HN 0.212 nan 8.290 nan 0.000 0.555 323 K N -0.832 119.477 120.400 -0.153 0.000 2.598 323 K HA 0.445 4.764 4.320 -0.001 0.000 0.271 323 K C -3.235 173.205 176.600 -0.266 0.000 0.947 323 K CA -1.320 54.858 56.287 -0.182 0.000 0.854 323 K CB 2.555 34.953 32.500 -0.170 0.000 1.401 323 K HN 0.346 nan 8.250 nan 0.000 0.415 324 P HA 0.209 nan 4.420 nan 0.000 0.278 324 P C -0.739 176.374 177.300 -0.313 0.000 1.266 324 P CA -0.590 62.321 63.100 -0.315 0.000 0.807 324 P CB 0.998 32.531 31.700 -0.279 0.000 1.094 325 A N 1.433 124.035 122.820 -0.363 0.000 2.450 325 A HA 0.447 4.766 4.320 -0.001 0.000 0.255 325 A C 0.171 177.685 177.584 -0.117 0.000 1.096 325 A CA -0.121 51.778 52.037 -0.229 0.000 0.778 325 A CB -0.857 18.006 19.000 -0.229 0.000 1.031 325 A HN 0.429 nan 8.150 nan 0.000 0.494 326 I N 1.686 122.308 120.570 0.088 0.000 2.498 326 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 326 I C 0.355 176.602 176.117 0.217 0.000 1.032 326 I CA -0.325 61.053 61.300 0.129 0.000 1.073 326 I CB 2.137 40.129 38.000 -0.014 0.000 1.251 326 I HN 0.675 nan 8.210 nan 0.000 0.426 327 A N 4.290 127.209 122.820 0.166 0.000 2.317 327 A HA 0.390 4.709 4.320 -0.001 0.000 0.327 327 A C 0.517 178.158 177.584 0.095 0.000 1.178 327 A CA -0.420 51.626 52.037 0.014 0.000 0.817 327 A CB 0.605 19.450 19.000 -0.260 0.000 1.189 327 A HN 0.896 nan 8.150 nan 0.000 0.489 328 H N 1.609 120.756 119.070 0.128 0.000 2.284 328 H HA -0.021 4.535 4.556 -0.001 0.000 0.304 328 H C 0.753 176.143 175.328 0.103 0.000 1.069 328 H CA 2.181 58.313 56.048 0.140 0.000 1.327 328 H CB 0.104 30.022 29.762 0.260 0.000 1.387 328 H HN 0.903 nan 8.280 nan 0.000 0.498 329 R N -0.541 120.159 120.500 0.334 0.000 3.840 329 R HA -0.170 4.170 4.340 -0.001 0.000 0.464 329 R C -0.633 175.858 176.300 0.318 0.000 0.986 329 R CA 1.168 57.420 56.100 0.253 0.000 1.305 329 R CB -1.396 28.955 30.300 0.084 0.000 1.950 329 R HN 0.378 nan 8.270 nan 0.000 0.526 330 D N -0.411 120.298 120.400 0.515 0.000 3.078 330 D HA 0.141 4.780 4.640 -0.001 0.000 0.363 330 D C -1.206 175.219 176.300 0.207 0.000 1.391 330 D CA -0.328 53.886 54.000 0.356 0.000 0.754 330 D CB 0.001 40.963 40.800 0.271 0.000 1.238 330 D HN 0.066 nan 8.370 nan 0.000 0.500 331 F N 2.610 122.547 119.950 -0.022 0.000 2.472 331 F HA 0.331 4.857 4.527 -0.001 0.000 0.364 331 F C 0.396 176.052 175.800 -0.240 0.000 1.090 331 F CA 0.251 58.084 58.000 -0.279 0.000 1.188 331 F CB 0.197 39.135 39.000 -0.104 0.000 1.105 331 F HN -0.002 nan 8.300 nan 0.000 0.536 332 K N 1.690 121.601 120.400 -0.815 0.000 2.578 332 K HA 0.349 4.668 4.320 -0.001 0.000 0.287 332 K C 0.014 176.240 176.600 -0.624 0.000 1.010 332 K CA -0.267 55.499 56.287 -0.869 0.000 0.889 332 K CB 1.150 32.932 32.500 -1.197 0.000 1.514 332 K HN 0.354 nan 8.250 nan 0.000 0.424 333 S N 0.165 115.703 115.700 -0.269 0.000 2.423 333 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 333 S C 1.486 176.038 174.600 -0.079 0.000 1.014 333 S CA 0.500 58.651 58.200 -0.081 0.000 0.965 333 S CB -0.452 62.867 63.200 0.197 0.000 0.785 333 S HN 0.602 nan 8.310 nan 0.000 0.495 334 R N 1.450 121.874 120.500 -0.128 0.000 2.235 334 R HA 0.185 4.524 4.340 -0.001 0.000 0.213 334 R C 0.539 176.737 176.300 -0.172 0.000 1.059 334 R CA 0.783 56.799 56.100 -0.139 0.000 0.997 334 R CB -0.265 29.907 30.300 -0.213 0.000 0.884 334 R HN 0.356 nan 8.270 nan 0.000 0.462 335 N N 0.186 118.738 118.700 -0.247 0.000 2.273 335 N HA 0.098 4.837 4.740 -0.001 0.000 0.231 335 N C -1.068 174.308 175.510 -0.223 0.000 1.134 335 N CA 0.192 53.118 53.050 -0.207 0.000 0.856 335 N CB 1.328 39.701 38.487 -0.189 0.000 1.068 335 N HN -0.118 nan 8.380 nan 0.000 0.510 336 V N 1.576 121.358 119.914 -0.220 0.000 2.483 336 V HA 0.422 4.541 4.120 -0.001 0.000 0.297 336 V C 0.007 176.047 176.094 -0.090 0.000 1.027 336 V CA -0.760 61.446 62.300 -0.156 0.000 0.855 336 V CB 2.249 33.947 31.823 -0.208 0.000 0.995 336 V HN -0.013 nan 8.190 nan 0.000 0.424 337 L N 4.447 125.630 121.223 -0.067 0.000 2.360 337 L HA 0.632 4.971 4.340 -0.001 0.000 0.271 337 L C -0.358 176.405 176.870 -0.178 0.000 1.057 337 L CA -0.681 54.107 54.840 -0.087 0.000 0.803 337 L CB 1.865 43.905 42.059 -0.031 0.000 1.207 337 L HN 0.357 nan 8.230 nan 0.000 0.445 338 V N 2.145 121.937 119.914 -0.203 0.000 2.357 338 V HA 0.311 4.431 4.120 -0.001 0.000 0.284 338 V C 0.111 176.043 176.094 -0.270 0.000 1.018 338 V CA -0.898 61.222 62.300 -0.300 0.000 0.841 338 V CB 1.252 32.758 31.823 -0.528 0.000 0.991 338 V HN 0.649 nan 8.190 nan 0.000 0.437 339 K N 2.288 122.489 120.400 -0.331 0.000 2.118 339 K HA 0.334 4.653 4.320 -0.001 0.000 0.240 339 K C 1.358 177.877 176.600 -0.134 0.000 1.035 339 K CA -0.296 55.810 56.287 -0.301 0.000 0.899 339 K CB 0.450 32.768 32.500 -0.304 0.000 1.085 339 K HN 0.571 nan 8.250 nan 0.000 0.498 340 S N 1.212 116.848 115.700 -0.107 0.000 2.374 340 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 340 S C 1.150 175.736 174.600 -0.024 0.000 1.037 340 S CA 1.936 60.078 58.200 -0.097 0.000 1.024 340 S CB -0.486 62.675 63.200 -0.065 0.000 0.861 340 S HN 0.682 nan 8.310 nan 0.000 0.456 341 N N 2.122 120.801 118.700 -0.036 0.000 2.421 341 N HA 0.105 4.844 4.740 -0.001 0.000 0.201 341 N C 0.131 175.615 175.510 -0.043 0.000 1.198 341 N CA 0.013 53.049 53.050 -0.023 0.000 0.838 341 N CB -1.140 37.335 38.487 -0.021 0.000 1.011 341 N HN 0.406 nan 8.380 nan 0.000 0.463 342 L N -2.357 118.824 121.223 -0.071 0.000 3.737 342 L HA -0.308 4.031 4.340 -0.001 0.000 0.418 342 L C -0.302 176.474 176.870 -0.156 0.000 1.216 342 L CA 0.547 55.293 54.840 -0.157 0.000 0.915 342 L CB -2.386 39.601 42.059 -0.120 0.000 1.834 342 L HN 0.434 nan 8.230 nan 0.000 0.943 343 Q N -0.634 119.085 119.800 -0.135 0.000 2.301 343 Q HA 0.596 4.935 4.340 -0.001 0.000 0.267 343 Q C -0.279 175.638 176.000 -0.139 0.000 1.035 343 Q CA -0.583 55.157 55.803 -0.105 0.000 0.856 343 Q CB 2.400 31.100 28.738 -0.063 0.000 1.337 343 Q HN 0.395 nan 8.270 nan 0.000 0.450 344 C N 1.195 120.442 119.300 -0.089 0.000 2.443 344 C HA 0.712 5.171 4.460 -0.001 0.000 0.369 344 C C 0.011 174.976 174.990 -0.042 0.000 1.241 344 C CA -0.829 58.140 59.018 -0.082 0.000 2.413 344 C CB -0.363 27.369 27.740 -0.014 0.000 2.451 344 C HN 0.899 nan 8.230 nan 0.000 0.595 345 C N 1.459 120.730 119.300 -0.047 0.000 2.782 345 C HA 0.697 5.157 4.460 -0.001 0.000 0.328 345 C C -0.690 174.350 174.990 0.083 0.000 1.145 345 C CA -0.935 58.110 59.018 0.045 0.000 1.358 345 C CB -0.771 26.995 27.740 0.043 0.000 1.841 345 C HN 0.820 nan 8.230 nan 0.000 0.477 346 I N 3.180 123.845 120.570 0.158 0.000 2.575 346 I HA 0.551 4.720 4.170 -0.001 0.000 0.285 346 I C 0.875 177.117 176.117 0.209 0.000 1.085 346 I CA 0.433 61.841 61.300 0.180 0.000 1.403 346 I CB 1.017 39.190 38.000 0.288 0.000 1.409 346 I HN 1.035 nan 8.210 nan 0.000 0.557 347 A N 3.898 126.834 122.820 0.193 0.000 2.437 347 A HA 0.606 4.925 4.320 -0.001 0.000 0.288 347 A C -0.491 177.258 177.584 0.274 0.000 1.201 347 A CA -0.405 51.762 52.037 0.216 0.000 0.795 347 A CB 1.144 20.227 19.000 0.137 0.000 1.359 347 A HN 0.771 nan 8.150 nan 0.000 0.435 348 D N -1.640 118.875 120.400 0.190 0.000 3.830 348 D HA -0.104 4.535 4.640 -0.001 0.000 0.247 348 D C -0.633 175.625 176.300 -0.071 0.000 1.073 348 D CA 0.354 54.426 54.000 0.119 0.000 1.116 348 D CB -1.016 39.850 40.800 0.110 0.000 0.909 348 D HN 0.304 nan 8.370 nan 0.000 0.418 349 L N 1.921 123.073 121.223 -0.117 0.000 2.653 349 L HA 0.365 4.704 4.340 -0.001 0.000 0.232 349 L C 2.497 179.243 176.870 -0.207 0.000 1.169 349 L CA 0.881 55.541 54.840 -0.302 0.000 0.951 349 L CB 0.168 41.996 42.059 -0.384 0.000 1.181 349 L HN 0.495 nan 8.230 nan 0.000 0.460 350 G N -0.709 108.048 108.800 -0.071 0.000 2.470 350 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 350 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 350 G C 1.319 176.207 174.900 -0.020 0.000 1.121 350 G CA 0.447 45.553 45.100 0.011 0.000 0.766 350 G HN 0.389 nan 8.290 nan 0.000 0.553 351 L N 0.326 121.509 121.223 -0.067 0.000 2.808 351 L HA 0.419 4.758 4.340 -0.001 0.000 0.246 351 L C 1.447 178.246 176.870 -0.119 0.000 1.153 351 L CA -0.555 54.251 54.840 -0.057 0.000 0.956 351 L CB 0.337 42.396 42.059 0.000 0.000 1.270 351 L HN 0.202 nan 8.230 nan 0.000 0.528 352 A N 0.919 123.637 122.820 -0.170 0.000 2.483 352 A HA 0.391 4.710 4.320 -0.001 0.000 0.238 352 A C -0.051 177.438 177.584 -0.158 0.000 1.070 352 A CA 0.009 51.943 52.037 -0.173 0.000 0.770 352 A CB 0.356 19.234 19.000 -0.204 0.000 1.008 352 A HN 0.109 nan 8.150 nan 0.000 0.497 353 V N 0.167 119.999 119.914 -0.136 0.000 2.823 353 V HA 0.855 4.974 4.120 -0.001 0.000 0.312 353 V C -0.368 175.746 176.094 0.033 0.000 1.072 353 V CA -0.937 61.287 62.300 -0.126 0.000 0.937 353 V CB 1.498 33.144 31.823 -0.296 0.000 1.013 353 V HN 0.899 nan 8.190 nan 0.000 0.430 354 M N 3.805 123.366 119.600 -0.065 0.000 2.644 354 M HA 0.654 5.133 4.480 -0.001 0.000 0.304 354 M C -0.975 175.133 176.300 -0.319 0.000 1.215 354 M CA -0.519 54.676 55.300 -0.175 0.000 0.871 354 M CB 2.475 34.968 32.600 -0.177 0.000 1.740 354 M HN 1.039 nan 8.290 nan 0.000 0.464 355 H N 0.057 118.711 119.070 -0.693 0.000 3.026 355 H HA 0.438 4.994 4.556 -0.001 0.000 0.352 355 H C -1.939 173.095 175.328 -0.490 0.000 1.090 355 H CA -0.423 55.221 56.048 -0.673 0.000 1.268 355 H CB 1.764 30.875 29.762 -1.086 0.000 1.816 355 H HN 0.711 nan 8.280 nan 0.000 0.518 356 S N 5.199 120.480 115.700 -0.698 0.000 2.532 356 S HA 0.048 4.517 4.470 -0.001 0.000 0.256 356 S C 1.131 175.385 174.600 -0.577 0.000 1.298 356 S CA -0.615 57.253 58.200 -0.553 0.000 1.166 356 S CB 1.493 64.547 63.200 -0.244 0.000 1.022 356 S HN 0.694 nan 8.310 nan 0.000 0.480 357 Q N 2.506 121.895 119.800 -0.684 0.000 2.167 357 Q HA -0.309 4.030 4.340 -0.001 0.000 0.218 357 Q C 2.277 178.227 176.000 -0.082 0.000 1.033 357 Q CA 2.306 57.961 55.803 -0.247 0.000 0.918 357 Q CB -0.620 28.125 28.738 0.012 0.000 1.019 357 Q HN 0.913 nan 8.270 nan 0.000 0.417 358 G N -0.648 108.124 108.800 -0.046 0.000 2.596 358 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.223 358 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.223 358 G C 0.567 175.458 174.900 -0.014 0.000 1.120 358 G CA 1.223 46.316 45.100 -0.011 0.000 0.752 358 G HN 0.313 nan 8.290 nan 0.000 0.596 359 S N 0.231 115.917 115.700 -0.023 0.000 2.511 359 S HA 0.298 4.768 4.470 -0.001 0.000 0.233 359 S C -1.533 173.108 174.600 0.070 0.000 1.104 359 S CA -0.796 57.417 58.200 0.021 0.000 1.129 359 S CB 0.921 64.132 63.200 0.018 0.000 1.159 359 S HN 0.217 nan 8.310 nan 0.000 0.451 360 D N 3.217 123.677 120.400 0.100 0.000 2.659 360 D HA 0.044 4.683 4.640 -0.001 0.000 0.275 360 D C -0.616 175.824 176.300 0.233 0.000 1.407 360 D CA 1.386 55.520 54.000 0.222 0.000 1.033 360 D CB -0.251 40.684 40.800 0.226 0.000 1.139 360 D HN 0.459 nan 8.370 nan 0.000 0.565 361 Y N 3.150 123.518 120.300 0.113 0.000 2.401 361 Y HA 0.308 4.858 4.550 -0.001 0.000 0.330 361 Y C -1.746 174.204 175.900 0.084 0.000 1.071 361 Y CA -1.219 56.920 58.100 0.064 0.000 1.049 361 Y CB 0.981 39.451 38.460 0.015 0.000 1.239 361 Y HN 0.156 nan 8.280 nan 0.000 0.437 362 L N 6.365 127.263 121.223 -0.542 0.000 2.313 362 L HA 0.242 4.582 4.340 -0.001 0.000 0.282 362 L C -0.321 175.971 176.870 -0.964 0.000 1.092 362 L CA 0.294 54.809 54.840 -0.542 0.000 0.831 362 L CB 0.583 42.504 42.059 -0.230 0.000 1.159 362 L HN 0.822 nan 8.230 nan 0.000 0.442 363 D N 5.403 125.400 120.400 -0.672 0.000 2.383 363 D HA 0.275 4.914 4.640 -0.001 0.000 0.245 363 D C -0.010 176.149 176.300 -0.236 0.000 1.263 363 D CA 0.163 53.914 54.000 -0.415 0.000 0.936 363 D CB 0.436 41.112 40.800 -0.206 0.000 1.053 363 D HN 0.437 nan 8.370 nan 0.000 0.507 364 I N 1.849 122.313 120.570 -0.177 0.000 2.389 364 I HA 0.705 4.874 4.170 -0.001 0.000 0.288 364 I C 1.071 177.167 176.117 -0.036 0.000 0.999 364 I CA -0.690 60.545 61.300 -0.107 0.000 1.129 364 I CB 1.383 39.337 38.000 -0.077 0.000 1.288 364 I HN 0.374 nan 8.210 nan 0.000 0.444 365 G N 2.131 110.911 108.800 -0.032 0.000 2.588 365 G HA2 0.458 4.418 3.960 -0.001 0.000 0.278 365 G HA3 0.458 4.418 3.960 -0.001 0.000 0.278 365 G C 0.651 175.569 174.900 0.029 0.000 1.307 365 G CA 0.479 45.591 45.100 0.020 0.000 1.016 365 G HN 1.697 nan 8.290 nan 0.000 0.503 366 N N -0.591 118.139 118.700 0.049 0.000 2.214 366 N HA 0.116 4.855 4.740 -0.001 0.000 0.214 366 N C 0.733 176.263 175.510 0.034 0.000 1.132 366 N CA -0.325 52.745 53.050 0.034 0.000 0.856 366 N CB 0.050 38.551 38.487 0.024 0.000 1.020 366 N HN 0.450 nan 8.380 nan 0.000 0.509 367 N N 1.661 120.387 118.700 0.045 0.000 2.454 367 N HA 0.102 4.841 4.740 -0.001 0.000 0.260 367 N C -1.538 173.998 175.510 0.043 0.000 1.218 367 N CA -1.389 51.693 53.050 0.054 0.000 0.904 367 N CB 1.630 40.156 38.487 0.065 0.000 1.065 367 N HN 0.171 nan 8.380 nan 0.000 0.462 368 P HA -0.003 nan 4.420 nan 0.000 0.227 368 P C 0.371 177.696 177.300 0.042 0.000 1.161 368 P CA 0.279 63.400 63.100 0.034 0.000 0.788 368 P CB 0.265 31.983 31.700 0.031 0.000 0.822 369 R N 1.509 122.048 120.500 0.064 0.000 2.640 369 R HA 0.139 4.479 4.340 -0.001 0.000 0.270 369 R C -0.167 176.178 176.300 0.074 0.000 1.024 369 R CA 0.446 56.593 56.100 0.079 0.000 1.085 369 R CB 0.275 30.640 30.300 0.107 0.000 0.963 369 R HN -0.011 nan 8.270 nan 0.000 0.426 370 V N 0.888 120.852 119.914 0.083 0.000 3.166 370 V HA 0.719 4.838 4.120 -0.001 0.000 0.317 370 V C 0.616 176.791 176.094 0.135 0.000 1.136 370 V CA -0.616 61.743 62.300 0.099 0.000 1.035 370 V CB 1.187 33.061 31.823 0.085 0.000 1.110 370 V HN 0.838 nan 8.190 nan 0.000 0.450 371 G N 0.490 109.388 108.800 0.164 0.000 2.630 371 G HA2 0.359 4.318 3.960 -0.001 0.000 0.236 371 G HA3 0.359 4.318 3.960 -0.001 0.000 0.236 371 G C 0.182 175.203 174.900 0.201 0.000 1.248 371 G CA 0.202 45.418 45.100 0.193 0.000 0.844 371 G HN 1.046 nan 8.290 nan 0.000 0.588 372 T N 1.515 116.190 114.554 0.202 0.000 2.871 372 T HA 0.033 4.382 4.350 -0.001 0.000 0.296 372 T C 1.595 176.462 174.700 0.279 0.000 0.998 372 T CA 0.187 62.420 62.100 0.221 0.000 1.162 372 T CB 1.027 70.015 68.868 0.200 0.000 0.947 372 T HN 0.552 nan 8.240 nan 0.000 0.536 373 K N 2.190 122.729 120.400 0.232 0.000 2.057 373 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 373 K C 2.419 179.103 176.600 0.140 0.000 1.049 373 K CA 1.014 57.414 56.287 0.187 0.000 0.931 373 K CB -0.032 32.564 32.500 0.159 0.000 0.714 373 K HN 0.391 nan 8.250 nan 0.000 0.440 374 R N -0.455 120.159 120.500 0.191 0.000 2.200 374 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 374 R C 0.857 177.197 176.300 0.066 0.000 1.127 374 R CA 1.492 57.651 56.100 0.099 0.000 0.989 374 R CB 0.028 30.413 30.300 0.141 0.000 0.869 374 R HN 0.322 nan 8.270 nan 0.000 0.459 375 Y N -0.965 119.472 120.300 0.228 0.000 2.467 375 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 375 Y C 0.281 176.402 175.900 0.368 0.000 1.155 375 Y CA -0.539 57.770 58.100 0.349 0.000 1.249 375 Y CB 0.497 39.147 38.460 0.316 0.000 1.146 375 Y HN -0.092 nan 8.280 nan 0.000 0.524 376 M N 1.115 120.887 119.600 0.287 0.000 2.219 376 M HA 0.262 4.741 4.480 -0.001 0.000 0.353 376 M C 0.605 176.787 176.300 -0.195 0.000 1.304 376 M CA -0.236 55.126 55.300 0.104 0.000 1.115 376 M CB 0.590 33.206 32.600 0.028 0.000 1.664 376 M HN 0.216 nan 8.290 nan 0.000 0.459 377 A N 5.598 128.173 122.820 -0.408 0.000 2.386 377 A HA 0.301 4.620 4.320 -0.001 0.000 0.246 377 A C -1.722 175.391 177.584 -0.786 0.000 1.089 377 A CA -1.255 50.107 52.037 -1.125 0.000 0.790 377 A CB -0.403 18.224 19.000 -0.622 0.000 1.042 377 A HN 0.618 nan 8.150 nan 0.000 0.497 378 P HA -0.216 nan 4.420 nan 0.000 0.216 378 P C 1.273 178.388 177.300 -0.309 0.000 1.153 378 P CA 1.757 64.549 63.100 -0.513 0.000 0.858 378 P CB 0.002 31.445 31.700 -0.427 0.000 0.789 379 E N -0.180 119.865 120.200 -0.259 0.000 2.265 379 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 379 E C 1.737 178.283 176.600 -0.090 0.000 0.996 379 E CA 1.175 57.491 56.400 -0.139 0.000 0.832 379 E CB -1.245 28.397 29.700 -0.096 0.000 0.756 379 E HN 0.126 nan 8.360 nan 0.000 0.491 380 V N 1.282 121.136 119.914 -0.100 0.000 2.535 380 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 380 V C 2.543 178.672 176.094 0.060 0.000 1.045 380 V CA 0.973 63.278 62.300 0.008 0.000 1.058 380 V CB -0.408 31.441 31.823 0.044 0.000 0.689 380 V HN 0.141 nan 8.190 nan 0.000 0.461 381 L N -0.210 120.941 121.223 -0.120 0.000 2.156 381 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 381 L C 2.247 179.055 176.870 -0.105 0.000 1.095 381 L CA 1.317 55.980 54.840 -0.295 0.000 0.770 381 L CB -0.463 41.288 42.059 -0.514 0.000 0.914 381 L HN 0.301 nan 8.230 nan 0.000 0.439 382 D N 0.417 120.764 120.400 -0.087 0.000 2.264 382 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 382 D C 0.707 177.023 176.300 0.026 0.000 0.966 382 D CA 0.545 54.521 54.000 -0.040 0.000 0.864 382 D CB 0.158 40.918 40.800 -0.067 0.000 0.933 382 D HN 0.235 nan 8.370 nan 0.000 0.499 383 E N -1.254 118.982 120.200 0.060 0.000 2.637 383 E HA -0.277 4.073 4.350 -0.001 0.000 0.265 383 E C 0.454 177.064 176.600 0.017 0.000 1.073 383 E CA 0.305 56.742 56.400 0.062 0.000 0.778 383 E CB -1.179 28.567 29.700 0.077 0.000 1.362 383 E HN 0.207 nan 8.360 nan 0.000 0.413 384 Q N 0.260 120.057 119.800 -0.006 0.000 2.282 384 Q HA 0.310 4.649 4.340 -0.001 0.000 0.206 384 Q C 0.518 176.501 176.000 -0.029 0.000 0.878 384 Q CA -0.109 55.682 55.803 -0.019 0.000 0.944 384 Q CB 0.579 29.299 28.738 -0.031 0.000 1.100 384 Q HN 0.545 nan 8.270 nan 0.000 0.509 385 I N 0.742 121.292 120.570 -0.035 0.000 2.588 385 I HA 0.073 4.242 4.170 -0.001 0.000 0.283 385 I C -0.283 175.786 176.117 -0.080 0.000 1.119 385 I CA -0.312 60.948 61.300 -0.067 0.000 1.419 385 I CB 0.600 38.544 38.000 -0.093 0.000 1.394 385 I HN -0.009 nan 8.210 nan 0.000 0.562 386 R N 5.676 126.115 120.500 -0.101 0.000 2.272 386 R HA 0.107 4.447 4.340 -0.001 0.000 0.334 386 R C 0.942 177.140 176.300 -0.170 0.000 1.117 386 R CA 0.281 56.325 56.100 -0.092 0.000 0.966 386 R CB 0.447 30.713 30.300 -0.058 0.000 1.049 386 R HN 0.869 nan 8.270 nan 0.000 0.477 387 T N -1.033 113.466 114.554 -0.093 0.000 3.163 387 T HA -0.082 4.268 4.350 -0.001 0.000 0.260 387 T C 0.568 175.309 174.700 0.068 0.000 1.156 387 T CA 0.700 62.786 62.100 -0.022 0.000 1.072 387 T CB -0.097 68.829 68.868 0.096 0.000 0.937 387 T HN 0.591 nan 8.240 nan 0.000 0.528 388 D N -0.263 120.139 120.400 0.004 0.000 2.463 388 D HA 0.247 4.886 4.640 -0.001 0.000 0.224 388 D C -0.163 176.125 176.300 -0.020 0.000 1.174 388 D CA -0.787 53.225 54.000 0.019 0.000 0.829 388 D CB -0.744 40.062 40.800 0.010 0.000 0.993 388 D HN 0.376 nan 8.370 nan 0.000 0.497 389 C N 0.309 119.569 119.300 -0.066 0.000 2.364 389 C HA 0.487 4.946 4.460 -0.001 0.000 0.324 389 C C 1.075 175.997 174.990 -0.114 0.000 1.234 389 C CA -1.008 57.949 59.018 -0.102 0.000 1.417 389 C CB -0.751 26.924 27.740 -0.108 0.000 2.101 389 C HN 0.364 nan 8.230 nan 0.000 0.466 390 F N 3.122 122.928 119.950 -0.240 0.000 2.146 390 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 390 F C 2.034 177.663 175.800 -0.285 0.000 1.096 390 F CA 2.069 59.967 58.000 -0.170 0.000 1.275 390 F CB -0.068 38.756 39.000 -0.294 0.000 1.008 390 F HN 0.817 nan 8.300 nan 0.000 0.480 391 E N -0.216 119.693 120.200 -0.486 0.000 2.130 391 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 391 E C 2.323 178.183 176.600 -1.234 0.000 0.998 391 E CA 1.487 57.293 56.400 -0.991 0.000 0.806 391 E CB -0.246 28.849 29.700 -1.007 0.000 0.738 391 E HN 0.375 nan 8.360 nan 0.000 0.459 392 S N 0.288 115.582 115.700 -0.677 0.000 2.368 392 S HA -0.216 4.254 4.470 -0.001 0.000 0.226 392 S C 1.756 176.160 174.600 -0.326 0.000 1.044 392 S CA 1.488 59.515 58.200 -0.289 0.000 1.062 392 S CB -0.470 62.524 63.200 -0.345 0.000 0.931 392 S HN 0.330 nan 8.310 nan 0.000 0.440 393 Y N 1.701 121.794 120.300 -0.345 0.000 2.224 393 Y HA -0.028 4.521 4.550 -0.001 0.000 0.289 393 Y C 2.332 178.021 175.900 -0.353 0.000 1.146 393 Y CA 0.628 58.551 58.100 -0.294 0.000 1.182 393 Y CB -0.387 37.870 38.460 -0.339 0.000 0.983 393 Y HN 0.168 nan 8.280 nan 0.000 0.524 394 K N -1.002 119.064 120.400 -0.557 0.000 2.063 394 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 394 K C 1.811 178.343 176.600 -0.113 0.000 1.048 394 K CA 1.486 57.410 56.287 -0.605 0.000 0.928 394 K CB -0.385 31.529 32.500 -0.978 0.000 0.713 394 K HN 0.351 nan 8.250 nan 0.000 0.442 395 W N 0.980 122.245 121.300 -0.058 0.000 2.425 395 W HA -0.094 4.566 4.660 -0.001 0.000 0.277 395 W C 2.363 178.961 176.519 0.131 0.000 1.231 395 W CA 1.587 58.956 57.345 0.041 0.000 1.248 395 W CB -1.122 28.342 29.460 0.006 0.000 1.117 395 W HN 0.260 nan 8.180 nan 0.000 0.568 396 T N -2.837 111.901 114.554 0.306 0.000 2.942 396 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 396 T C 1.321 176.249 174.700 0.381 0.000 1.062 396 T CA 1.391 63.675 62.100 0.308 0.000 1.139 396 T CB -0.289 68.714 68.868 0.225 0.000 0.883 396 T HN -0.188 nan 8.240 nan 0.000 0.468 397 D N 1.502 122.091 120.400 0.315 0.000 2.123 397 D HA -0.034 4.605 4.640 -0.001 0.000 0.196 397 D C 2.096 178.551 176.300 0.258 0.000 0.992 397 D CA 0.737 54.912 54.000 0.292 0.000 0.833 397 D CB -0.218 40.762 40.800 0.301 0.000 0.954 397 D HN 0.320 nan 8.370 nan 0.000 0.455 398 I N 0.359 121.102 120.570 0.288 0.000 2.179 398 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 398 I C 2.420 178.780 176.117 0.405 0.000 1.088 398 I CA 0.766 62.217 61.300 0.252 0.000 1.357 398 I CB -1.276 36.875 38.000 0.251 0.000 1.051 398 I HN 0.315 nan 8.210 nan 0.000 0.409 399 W N 2.627 124.116 121.300 0.316 0.000 2.289 399 W HA -0.359 4.300 4.660 -0.001 0.000 0.331 399 W C 2.601 179.412 176.519 0.487 0.000 1.283 399 W CA 2.961 60.553 57.345 0.412 0.000 1.252 399 W CB -0.514 29.140 29.460 0.322 0.000 1.153 399 W HN 0.188 nan 8.180 nan 0.000 0.467 400 A N -0.029 123.216 122.820 0.709 0.000 1.986 400 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 400 A C 1.937 179.901 177.584 0.633 0.000 1.171 400 A CA 1.829 54.290 52.037 0.706 0.000 0.640 400 A CB -1.540 17.908 19.000 0.746 0.000 0.811 400 A HN 0.486 nan 8.150 nan 0.000 0.451 401 F N 0.868 120.998 119.950 0.300 0.000 2.113 401 F HA 0.017 4.543 4.527 -0.001 0.000 0.297 401 F C 2.365 178.297 175.800 0.219 0.000 1.103 401 F CA 1.540 59.635 58.000 0.159 0.000 1.248 401 F CB -0.658 38.222 39.000 -0.200 0.000 0.999 401 F HN 0.228 nan 8.300 nan 0.000 0.475 402 G N 0.916 109.928 108.800 0.353 0.000 2.469 402 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 402 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 402 G C 1.738 176.908 174.900 0.450 0.000 1.150 402 G CA 1.278 46.489 45.100 0.185 0.000 0.763 402 G HN 0.437 nan 8.290 nan 0.000 0.561 403 L N 0.080 121.580 121.223 0.462 0.000 2.093 403 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 403 L C 2.945 180.029 176.870 0.356 0.000 1.085 403 L CA 0.381 55.391 54.840 0.283 0.000 0.755 403 L CB -0.433 41.638 42.059 0.020 0.000 0.904 403 L HN 0.105 nan 8.230 nan 0.000 0.435 404 V N 0.093 120.199 119.914 0.320 0.000 2.515 404 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 404 V C 2.415 178.554 176.094 0.075 0.000 1.058 404 V CA 1.271 63.700 62.300 0.216 0.000 1.064 404 V CB -0.204 31.718 31.823 0.164 0.000 0.675 404 V HN 0.337 nan 8.190 nan 0.000 0.461 405 L N -1.530 119.674 121.223 -0.031 0.000 2.017 405 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 405 L C 2.324 179.250 176.870 0.094 0.000 1.073 405 L CA 2.340 57.159 54.840 -0.036 0.000 0.745 405 L CB -0.597 41.421 42.059 -0.068 0.000 0.894 405 L HN 0.520 nan 8.230 nan 0.000 0.432 406 W N 1.566 122.892 121.300 0.043 0.000 2.304 406 W HA -0.274 4.385 4.660 -0.001 0.000 0.315 406 W C 2.468 178.995 176.519 0.013 0.000 1.233 406 W CA 2.142 59.527 57.345 0.067 0.000 1.261 406 W CB -0.131 29.416 29.460 0.145 0.000 1.150 406 W HN 0.128 nan 8.180 nan 0.000 0.494 407 E N -0.207 120.137 120.200 0.241 0.000 2.085 407 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 407 E C 2.108 178.676 176.600 -0.053 0.000 0.994 407 E CA 1.881 58.323 56.400 0.070 0.000 0.801 407 E CB -0.523 29.370 29.700 0.322 0.000 0.743 407 E HN 0.411 nan 8.360 nan 0.000 0.453 408 I N 0.997 121.558 120.570 -0.016 0.000 2.202 408 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 408 I C 2.600 178.647 176.117 -0.116 0.000 1.091 408 I CA 0.827 62.104 61.300 -0.038 0.000 1.368 408 I CB -0.337 37.651 38.000 -0.020 0.000 1.058 408 I HN 0.069 nan 8.210 nan 0.000 0.410 409 A N 0.981 123.705 122.820 -0.160 0.000 1.883 409 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 409 A C 2.428 179.836 177.584 -0.293 0.000 1.186 409 A CA 1.995 53.914 52.037 -0.197 0.000 0.624 409 A CB -0.750 18.139 19.000 -0.184 0.000 0.822 409 A HN 0.371 nan 8.150 nan 0.000 0.444 410 R N -1.089 119.109 120.500 -0.504 0.000 2.127 410 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 410 R C 1.797 177.898 176.300 -0.331 0.000 1.134 410 R CA 1.749 57.516 56.100 -0.554 0.000 0.975 410 R CB -0.123 29.621 30.300 -0.927 0.000 0.865 410 R HN 0.292 nan 8.270 nan 0.000 0.447 411 R N 0.094 120.446 120.500 -0.248 0.000 2.356 411 R HA 0.127 4.466 4.340 -0.001 0.000 0.234 411 R C -0.717 175.503 176.300 -0.132 0.000 0.929 411 R CA 0.260 56.263 56.100 -0.163 0.000 1.084 411 R CB 0.339 30.577 30.300 -0.104 0.000 1.105 411 R HN 0.052 nan 8.270 nan 0.000 0.515 412 T N 0.579 115.054 114.554 -0.133 0.000 2.856 412 T HA 0.344 4.694 4.350 -0.001 0.000 0.292 412 T C 0.273 174.919 174.700 -0.089 0.000 0.980 412 T CA -0.323 61.719 62.100 -0.097 0.000 1.091 412 T CB 1.264 70.080 68.868 -0.087 0.000 0.936 412 T HN 0.031 nan 8.240 nan 0.000 0.503 413 I N 3.394 123.922 120.570 -0.071 0.000 2.352 413 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 413 I C -0.353 175.736 176.117 -0.048 0.000 1.036 413 I CA -0.446 60.817 61.300 -0.062 0.000 1.336 413 I CB 0.807 38.773 38.000 -0.056 0.000 1.407 413 I HN 0.245 nan 8.210 nan 0.000 0.497 414 V N 6.206 126.091 119.914 -0.048 0.000 2.588 414 V HA 0.347 4.466 4.120 -0.001 0.000 0.304 414 V C 0.073 176.147 176.094 -0.033 0.000 1.042 414 V CA -0.729 61.549 62.300 -0.036 0.000 0.877 414 V CB 1.625 33.425 31.823 -0.037 0.000 0.996 414 V HN 0.863 nan 8.190 nan 0.000 0.425 415 N N 3.234 121.919 118.700 -0.025 0.000 2.725 415 N HA -0.193 4.547 4.740 -0.001 0.000 0.249 415 N C 1.101 176.597 175.510 -0.024 0.000 1.103 415 N CA 1.792 54.829 53.050 -0.022 0.000 0.707 415 N CB -1.185 37.289 38.487 -0.020 0.000 1.043 415 N HN 1.635 nan 8.380 nan 0.000 0.553 416 G N -2.977 105.807 108.800 -0.027 0.000 2.155 416 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.257 416 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.257 416 G C 0.310 175.189 174.900 -0.036 0.000 0.983 416 G CA 0.931 46.013 45.100 -0.030 0.000 0.676 416 G HN 1.369 nan 8.290 nan 0.000 0.528 417 I N -1.774 118.772 120.570 -0.040 0.000 2.730 417 I HA 0.938 5.107 4.170 -0.001 0.000 0.298 417 I C -0.141 175.940 176.117 -0.061 0.000 1.089 417 I CA -0.893 60.379 61.300 -0.047 0.000 1.041 417 I CB 2.213 40.189 38.000 -0.040 0.000 1.235 417 I HN 1.615 nan 8.210 nan 0.000 0.423 418 V N 3.876 123.748 119.914 -0.071 0.000 2.852 418 V HA 0.539 4.658 4.120 -0.001 0.000 0.300 418 V C -0.529 175.502 176.094 -0.104 0.000 1.205 418 V CA -0.481 61.764 62.300 -0.093 0.000 0.940 418 V CB 1.877 33.642 31.823 -0.096 0.000 1.047 418 V HN 1.022 nan 8.190 nan 0.000 0.429 419 E N 3.524 123.645 120.200 -0.131 0.000 2.390 419 E HA 0.223 4.572 4.350 -0.001 0.000 0.261 419 E C -0.716 175.791 176.600 -0.155 0.000 1.076 419 E CA -0.311 56.001 56.400 -0.147 0.000 0.905 419 E CB 0.775 30.361 29.700 -0.189 0.000 0.984 419 E HN 0.728 nan 8.360 nan 0.000 0.427 420 D N 0.898 121.213 120.400 -0.141 0.000 2.382 420 D HA -0.039 4.601 4.640 -0.001 0.000 0.240 420 D C -0.113 176.093 176.300 -0.156 0.000 1.146 420 D CA 0.156 54.084 54.000 -0.119 0.000 0.897 420 D CB 0.188 40.931 40.800 -0.095 0.000 1.197 420 D HN 0.318 nan 8.370 nan 0.000 0.432 421 Y N 1.950 122.125 120.300 -0.207 0.000 2.620 421 Y HA 0.039 4.589 4.550 -0.001 0.000 0.330 421 Y C 0.094 175.870 175.900 -0.207 0.000 1.186 421 Y CA 0.541 58.507 58.100 -0.223 0.000 1.467 421 Y CB 0.371 38.688 38.460 -0.239 0.000 1.262 421 Y HN 0.085 nan 8.280 nan 0.000 0.550 422 R N 7.021 126.882 120.500 -1.066 0.000 2.725 422 R HA 0.393 4.732 4.340 -0.001 0.000 0.277 422 R C -2.886 172.976 176.300 -0.729 0.000 0.987 422 R CA -2.077 53.548 56.100 -0.792 0.000 0.901 422 R CB 1.825 31.595 30.300 -0.884 0.000 1.207 422 R HN 0.492 nan 8.270 nan 0.000 0.463 423 P HA 0.263 nan 4.420 nan 0.000 0.276 423 P C -2.580 174.837 177.300 0.194 0.000 1.252 423 P CA -1.723 61.466 63.100 0.148 0.000 0.802 423 P CB -0.236 31.659 31.700 0.324 0.000 1.035 424 P HA 0.019 nan 4.420 nan 0.000 0.266 424 P C -0.210 176.908 177.300 -0.302 0.000 1.195 424 P CA 0.505 63.285 63.100 -0.533 0.000 0.768 424 P CB -0.352 30.988 31.700 -0.600 0.000 0.838 425 F N -0.507 119.159 119.950 -0.474 0.000 3.034 425 F HA -0.272 4.254 4.527 -0.001 0.000 0.286 425 F C 1.391 177.031 175.800 -0.268 0.000 0.804 425 F CA 0.843 58.617 58.000 -0.376 0.000 1.161 425 F CB -3.082 35.740 39.000 -0.296 0.000 1.317 425 F HN 0.446 nan 8.300 nan 0.000 0.453 426 Y N 0.662 120.936 120.300 -0.044 0.000 2.315 426 Y HA -0.161 4.388 4.550 -0.001 0.000 0.288 426 Y C 1.877 177.791 175.900 0.025 0.000 1.154 426 Y CA 1.514 59.627 58.100 0.022 0.000 1.229 426 Y CB -0.624 37.855 38.460 0.033 0.000 0.980 426 Y HN 0.334 nan 8.280 nan 0.000 0.540 427 D N -0.356 119.501 120.400 -0.906 0.000 2.339 427 D HA -0.009 4.631 4.640 -0.001 0.000 0.217 427 D C 1.340 177.480 176.300 -0.267 0.000 1.050 427 D CA 0.571 54.198 54.000 -0.621 0.000 0.856 427 D CB 0.245 40.542 40.800 -0.839 0.000 0.922 427 D HN 0.421 nan 8.370 nan 0.000 0.518 428 V N 0.100 119.906 119.914 -0.180 0.000 3.411 428 V HA 0.191 4.310 4.120 -0.001 0.000 0.287 428 V C -0.213 175.841 176.094 -0.066 0.000 1.543 428 V CA 0.395 62.638 62.300 -0.094 0.000 1.028 428 V CB 1.029 32.814 31.823 -0.064 0.000 0.840 428 V HN 0.169 nan 8.190 nan 0.000 0.435 429 V N -1.353 118.536 119.914 -0.041 0.000 3.007 429 V HA 0.763 4.882 4.120 -0.001 0.000 0.311 429 V C -2.603 173.498 176.094 0.013 0.000 1.120 429 V CA -1.890 60.392 62.300 -0.030 0.000 0.980 429 V CB 1.315 33.103 31.823 -0.057 0.000 1.033 429 V HN 0.113 nan 8.190 nan 0.000 0.429 430 P HA 0.211 nan 4.420 nan 0.000 0.275 430 P C 0.782 178.120 177.300 0.065 0.000 1.270 430 P CA -0.148 62.977 63.100 0.040 0.000 0.791 430 P CB 0.462 32.180 31.700 0.030 0.000 1.089 431 N N 0.292 119.037 118.700 0.075 0.000 2.137 431 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 431 N C 0.226 175.792 175.510 0.093 0.000 1.017 431 N CA 1.514 54.621 53.050 0.094 0.000 0.859 431 N CB -0.671 37.868 38.487 0.087 0.000 1.002 431 N HN 0.374 nan 8.380 nan 0.000 0.428 432 D N 1.134 121.578 120.400 0.074 0.000 2.739 432 D HA 0.299 4.938 4.640 -0.001 0.000 0.335 432 D C -2.536 173.804 176.300 0.066 0.000 1.216 432 D CA -1.683 52.361 54.000 0.074 0.000 0.808 432 D CB 0.713 41.551 40.800 0.064 0.000 1.121 432 D HN 0.158 nan 8.370 nan 0.000 0.499 433 P HA 0.104 nan 4.420 nan 0.000 0.268 433 P C 0.178 177.507 177.300 0.048 0.000 1.205 433 P CA -0.154 62.968 63.100 0.037 0.000 0.771 433 P CB 0.954 32.661 31.700 0.011 0.000 0.858 434 S N 1.643 117.368 115.700 0.042 0.000 2.686 434 S HA 0.270 4.739 4.470 -0.001 0.000 0.270 434 S C 0.762 175.418 174.600 0.093 0.000 1.194 434 S CA -0.613 57.635 58.200 0.080 0.000 0.990 434 S CB 0.269 63.512 63.200 0.072 0.000 1.029 434 S HN 0.407 nan 8.310 nan 0.000 0.560 435 F N 1.129 121.072 119.950 -0.010 0.000 2.748 435 F HA 0.182 4.708 4.527 -0.001 0.000 0.299 435 F C 2.381 178.158 175.800 -0.038 0.000 1.154 435 F CA 1.265 59.252 58.000 -0.021 0.000 1.446 435 F CB -0.701 38.294 39.000 -0.008 0.000 1.112 435 F HN 0.848 nan 8.300 nan 0.000 0.584 436 E N -0.261 119.992 120.200 0.088 0.000 2.166 436 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 436 E C 1.712 178.262 176.600 -0.083 0.000 0.967 436 E CA 1.090 57.488 56.400 -0.002 0.000 0.840 436 E CB -0.772 28.953 29.700 0.042 0.000 0.795 436 E HN 0.377 nan 8.360 nan 0.000 0.470 437 D N 0.248 120.605 120.400 -0.071 0.000 2.104 437 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 437 D C 1.993 178.183 176.300 -0.184 0.000 0.994 437 D CA 1.475 55.414 54.000 -0.101 0.000 0.830 437 D CB -0.084 40.674 40.800 -0.070 0.000 0.959 437 D HN 0.272 nan 8.370 nan 0.000 0.452 438 M N 0.531 119.986 119.600 -0.241 0.000 2.156 438 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 438 M C 2.062 178.133 176.300 -0.383 0.000 1.067 438 M CA 0.843 55.927 55.300 -0.360 0.000 1.131 438 M CB -0.892 31.485 32.600 -0.371 0.000 1.368 438 M HN -0.028 nan 8.290 nan 0.000 0.416 439 K N 0.883 121.043 120.400 -0.400 0.000 2.059 439 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 439 K C 2.107 178.570 176.600 -0.229 0.000 1.050 439 K CA 1.829 57.908 56.287 -0.347 0.000 0.927 439 K CB -0.143 32.172 32.500 -0.307 0.000 0.714 439 K HN 0.268 nan 8.250 nan 0.000 0.447 440 K N 0.300 120.589 120.400 -0.185 0.000 2.026 440 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 440 K C 1.994 178.504 176.600 -0.149 0.000 1.048 440 K CA 1.388 57.593 56.287 -0.137 0.000 0.929 440 K CB -0.003 32.434 32.500 -0.106 0.000 0.713 440 K HN -0.018 nan 8.250 nan 0.000 0.439 441 V N 0.665 120.461 119.914 -0.197 0.000 2.307 441 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 441 V C 2.283 178.256 176.094 -0.203 0.000 1.045 441 V CA 1.507 63.683 62.300 -0.206 0.000 1.024 441 V CB 0.071 31.713 31.823 -0.301 0.000 0.651 441 V HN 0.196 nan 8.190 nan 0.000 0.449 442 V N -1.573 118.175 119.914 -0.278 0.000 2.535 442 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 442 V C 2.233 178.239 176.094 -0.147 0.000 1.045 442 V CA 1.819 63.993 62.300 -0.210 0.000 1.058 442 V CB -0.071 31.571 31.823 -0.301 0.000 0.689 442 V HN 0.613 nan 8.190 nan 0.000 0.461 443 C N -1.493 117.703 119.300 -0.173 0.000 2.587 443 C HA 0.125 4.585 4.460 -0.001 0.000 0.287 443 C C 2.649 177.582 174.990 -0.095 0.000 1.374 443 C CA 0.137 59.073 59.018 -0.136 0.000 1.770 443 C CB -0.124 27.523 27.740 -0.156 0.000 2.137 443 C HN 0.337 nan 8.230 nan 0.000 0.550 444 V N 1.775 121.631 119.914 -0.096 0.000 2.270 444 V HA -0.159 3.960 4.120 -0.001 0.000 0.245 444 V C 1.766 177.825 176.094 -0.058 0.000 1.043 444 V CA 2.264 64.522 62.300 -0.070 0.000 1.014 444 V CB -0.602 31.181 31.823 -0.068 0.000 0.645 444 V HN 0.480 nan 8.190 nan 0.000 0.447 445 D N -0.967 119.394 120.400 -0.064 0.000 2.355 445 D HA 0.028 4.667 4.640 -0.001 0.000 0.218 445 D C 1.287 177.568 176.300 -0.031 0.000 1.004 445 D CA 0.249 54.221 54.000 -0.047 0.000 0.880 445 D CB -0.144 40.624 40.800 -0.054 0.000 0.911 445 D HN 0.333 nan 8.370 nan 0.000 0.528 446 Q N 0.706 120.487 119.800 -0.031 0.000 2.457 446 Q HA -0.202 4.137 4.340 -0.001 0.000 0.283 446 Q C -0.777 175.241 176.000 0.030 0.000 1.234 446 Q CA 0.478 56.282 55.803 0.001 0.000 0.877 446 Q CB -1.342 27.398 28.738 0.003 0.000 1.250 446 Q HN 0.283 nan 8.270 nan 0.000 0.481 447 Q N 0.170 119.988 119.800 0.030 0.000 2.299 447 Q HA 0.546 4.885 4.340 -0.001 0.000 0.246 447 Q C 0.330 176.403 176.000 0.122 0.000 0.935 447 Q CA 0.747 56.584 55.803 0.057 0.000 0.887 447 Q CB 1.420 30.197 28.738 0.066 0.000 1.223 447 Q HN 0.498 nan 8.270 nan 0.000 0.439 448 T N -1.584 112.947 114.554 -0.038 0.000 2.896 448 T HA 0.603 4.952 4.350 -0.001 0.000 0.297 448 T C -2.678 171.655 174.700 -0.612 0.000 1.108 448 T CA -2.163 59.715 62.100 -0.371 0.000 1.004 448 T CB 1.333 69.973 68.868 -0.380 0.000 1.159 448 T HN 0.188 nan 8.240 nan 0.000 0.499 449 P HA 0.259 nan 4.420 nan 0.000 0.268 449 P C -0.284 176.783 177.300 -0.390 0.000 1.204 449 P CA -0.149 62.306 63.100 -1.074 0.000 0.768 449 P CB 0.052 30.590 31.700 -1.936 0.000 0.842 450 T N 4.586 119.063 114.554 -0.129 0.000 2.751 450 T HA 0.196 4.545 4.350 -0.001 0.000 0.290 450 T C 0.729 175.609 174.700 0.299 0.000 0.919 450 T CA -0.044 62.111 62.100 0.092 0.000 1.136 450 T CB -0.526 68.388 68.868 0.077 0.000 0.875 450 T HN 0.214 nan 8.240 nan 0.000 0.532 451 I N 6.742 127.486 120.570 0.290 0.000 2.505 451 I HA 0.142 4.312 4.170 -0.001 0.000 0.287 451 I C -1.724 174.494 176.117 0.168 0.000 1.104 451 I CA -2.042 59.433 61.300 0.293 0.000 1.387 451 I CB 0.224 38.357 38.000 0.223 0.000 1.404 451 I HN 0.312 nan 8.210 nan 0.000 0.528 452 P HA 0.015 nan 4.420 nan 0.000 0.262 452 P C 0.826 178.155 177.300 0.048 0.000 1.182 452 P CA 0.285 63.424 63.100 0.065 0.000 0.761 452 P CB 0.392 32.099 31.700 0.011 0.000 0.795 453 N N 3.047 121.773 118.700 0.043 0.000 2.513 453 N HA -0.223 4.517 4.740 -0.001 0.000 0.187 453 N C 1.783 177.302 175.510 0.015 0.000 1.056 453 N CA 1.324 54.392 53.050 0.030 0.000 0.907 453 N CB -0.742 37.761 38.487 0.027 0.000 0.954 453 N HN 0.452 nan 8.380 nan 0.000 0.445 454 R N -0.228 120.277 120.500 0.008 0.000 2.113 454 R HA -0.062 4.277 4.340 -0.001 0.000 0.244 454 R C 1.184 177.478 176.300 -0.010 0.000 1.142 454 R CA 1.519 57.615 56.100 -0.006 0.000 0.953 454 R CB -0.268 30.020 30.300 -0.020 0.000 0.860 454 R HN 0.391 nan 8.270 nan 0.000 0.438 455 L N 0.792 122.010 121.223 -0.009 0.000 2.622 455 L HA 0.020 4.359 4.340 -0.001 0.000 0.233 455 L C 2.164 179.031 176.870 -0.005 0.000 1.156 455 L CA 1.231 56.063 54.840 -0.013 0.000 0.866 455 L CB -1.488 40.562 42.059 -0.015 0.000 0.980 455 L HN 0.320 nan 8.230 nan 0.000 0.448 456 A N 0.123 122.943 122.820 0.001 0.000 2.019 456 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 456 A C 2.539 180.122 177.584 -0.001 0.000 1.164 456 A CA 1.407 53.445 52.037 0.002 0.000 0.644 456 A CB -0.189 18.815 19.000 0.006 0.000 0.805 456 A HN 0.387 nan 8.150 nan 0.000 0.449 457 A N 0.230 123.047 122.820 -0.004 0.000 1.821 457 A HA 0.206 4.526 4.320 -0.001 0.000 0.215 457 A C 1.464 179.044 177.584 -0.006 0.000 1.216 457 A CA 1.499 53.532 52.037 -0.006 0.000 0.615 457 A CB -1.601 17.393 19.000 -0.009 0.000 0.862 457 A HN 0.737 nan 8.150 nan 0.000 0.450 458 D N -0.450 119.945 120.400 -0.009 0.000 2.390 458 D HA 0.338 4.977 4.640 -0.001 0.000 0.236 458 D C -1.493 174.804 176.300 -0.005 0.000 1.189 458 D CA -0.220 53.776 54.000 -0.007 0.000 0.887 458 D CB -0.316 40.478 40.800 -0.010 0.000 1.198 458 D HN 0.277 nan 8.370 nan 0.000 0.444 459 P HA 0.039 nan 4.420 nan 0.000 0.218 459 P C 1.909 179.209 177.300 -0.000 0.000 1.151 459 P CA 1.397 64.496 63.100 -0.001 0.000 0.850 459 P CB -0.120 31.580 31.700 -0.000 0.000 0.801 460 V N -2.437 117.480 119.914 0.005 0.000 2.720 460 V HA -0.140 3.979 4.120 -0.001 0.000 0.256 460 V C 1.867 177.961 176.094 0.000 0.000 1.082 460 V CA 1.718 64.024 62.300 0.009 0.000 1.101 460 V CB -1.701 30.135 31.823 0.022 0.000 0.693 460 V HN -0.002 nan 8.190 nan 0.000 0.479 461 L N -0.350 120.869 121.223 -0.007 0.000 2.556 461 L HA 0.175 4.514 4.340 -0.001 0.000 0.226 461 L C 2.622 179.482 176.870 -0.016 0.000 1.089 461 L CA 0.835 55.664 54.840 -0.018 0.000 0.864 461 L CB -0.194 41.850 42.059 -0.025 0.000 1.067 461 L HN 0.315 nan 8.230 nan 0.000 0.477 462 S N 0.960 116.654 115.700 -0.011 0.000 2.344 462 S HA -0.150 4.319 4.470 -0.001 0.000 0.217 462 S C 2.071 176.661 174.600 -0.016 0.000 1.033 462 S CA 1.916 60.110 58.200 -0.010 0.000 1.017 462 S CB -0.447 62.750 63.200 -0.006 0.000 0.941 462 S HN 0.476 nan 8.310 nan 0.000 0.430 463 G N 1.680 110.472 108.800 -0.014 0.000 2.446 463 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.217 463 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.217 463 G C 1.489 176.372 174.900 -0.030 0.000 1.168 463 G CA 0.956 46.044 45.100 -0.019 0.000 0.771 463 G HN 0.509 nan 8.290 nan 0.000 0.551 464 L N 0.656 121.866 121.223 -0.023 0.000 2.043 464 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 464 L C 3.454 180.283 176.870 -0.068 0.000 1.075 464 L CA 1.197 56.018 54.840 -0.032 0.000 0.752 464 L CB -0.509 41.536 42.059 -0.023 0.000 0.891 464 L HN 0.346 nan 8.230 nan 0.000 0.432 465 A N -0.493 122.294 122.820 -0.055 0.000 1.883 465 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 465 A C 2.194 179.712 177.584 -0.110 0.000 1.186 465 A CA 2.052 54.051 52.037 -0.063 0.000 0.624 465 A CB -0.543 18.445 19.000 -0.020 0.000 0.822 465 A HN 0.407 nan 8.150 nan 0.000 0.444 466 Q N -0.695 119.054 119.800 -0.084 0.000 2.119 466 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 466 Q C 1.981 177.884 176.000 -0.162 0.000 0.972 466 Q CA 1.899 57.647 55.803 -0.092 0.000 0.847 466 Q CB -0.387 28.320 28.738 -0.052 0.000 0.903 466 Q HN 0.671 nan 8.270 nan 0.000 0.433 467 M N -1.029 118.479 119.600 -0.153 0.000 2.175 467 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 467 M C 1.999 178.102 176.300 -0.328 0.000 1.063 467 M CA 1.298 56.491 55.300 -0.177 0.000 1.119 467 M CB -0.087 32.471 32.600 -0.070 0.000 1.377 467 M HN 0.308 nan 8.290 nan 0.000 0.415 468 M N -0.760 118.581 119.600 -0.432 0.000 2.065 468 M HA -0.269 4.210 4.480 -0.001 0.000 0.259 468 M C 2.176 177.635 176.300 -1.402 0.000 1.069 468 M CA 1.875 56.601 55.300 -0.957 0.000 1.110 468 M CB -0.544 31.558 32.600 -0.831 0.000 1.328 468 M HN 0.169 nan 8.290 nan 0.000 0.405 469 R N 0.234 120.287 120.500 -0.745 0.000 2.096 469 R HA -0.167 4.173 4.340 -0.001 0.000 0.240 469 R C 1.742 177.813 176.300 -0.381 0.000 1.139 469 R CA 1.605 57.493 56.100 -0.352 0.000 0.952 469 R CB -0.444 29.830 30.300 -0.044 0.000 0.854 469 R HN 0.536 nan 8.270 nan 0.000 0.436 470 E N -0.538 119.338 120.200 -0.539 0.000 2.502 470 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 470 E C 1.392 177.658 176.600 -0.557 0.000 1.062 470 E CA 0.086 55.988 56.400 -0.830 0.000 0.867 470 E CB 0.173 29.542 29.700 -0.552 0.000 0.888 470 E HN 0.352 nan 8.360 nan 0.000 0.510 471 C N -0.033 119.000 119.300 -0.444 0.000 2.563 471 C HA 0.032 4.491 4.460 -0.001 0.000 0.268 471 C C 1.131 176.194 174.990 0.120 0.000 1.365 471 C CA -0.347 58.557 59.018 -0.189 0.000 1.754 471 C CB -0.566 27.036 27.740 -0.231 0.000 1.932 471 C HN 0.592 nan 8.230 nan 0.000 0.536 472 W N -0.902 120.393 121.300 -0.008 0.000 3.123 472 W HA 0.378 5.037 4.660 -0.001 0.000 0.383 472 W C 0.054 176.840 176.519 0.444 0.000 1.102 472 W CA -1.273 56.130 57.345 0.097 0.000 1.865 472 W CB -1.265 28.089 29.460 -0.176 0.000 1.111 472 W HN 0.204 nan 8.180 nan 0.000 0.621 473 Y N 2.722 123.214 120.300 0.320 0.000 2.620 473 Y HA 0.037 4.587 4.550 -0.001 0.000 0.330 473 Y C -0.844 175.183 175.900 0.211 0.000 1.186 473 Y CA -2.452 55.770 58.100 0.202 0.000 1.467 473 Y CB -0.407 38.099 38.460 0.077 0.000 1.262 473 Y HN -0.143 nan 8.280 nan 0.000 0.550 474 P HA -0.163 nan 4.420 nan 0.000 0.216 474 P C 0.379 177.706 177.300 0.044 0.000 1.150 474 P CA 1.317 64.501 63.100 0.139 0.000 0.837 474 P CB 0.260 31.997 31.700 0.063 0.000 0.786 475 N N -0.234 118.477 118.700 0.018 0.000 2.401 475 N HA 0.049 4.788 4.740 -0.001 0.000 0.255 475 N C -1.718 173.696 175.510 -0.160 0.000 1.110 475 N CA -1.650 51.354 53.050 -0.077 0.000 0.949 475 N CB 0.749 39.181 38.487 -0.092 0.000 1.110 475 N HN -0.094 nan 8.380 nan 0.000 0.490 476 P HA -0.137 nan 4.420 nan 0.000 0.216 476 P C 1.037 177.594 177.300 -1.239 0.000 1.150 476 P CA 1.364 64.169 63.100 -0.491 0.000 0.843 476 P CB 0.173 31.676 31.700 -0.329 0.000 0.787 477 S N -1.144 113.784 115.700 -1.287 0.000 2.522 477 S HA 0.096 4.565 4.470 -0.001 0.000 0.227 477 S C 1.917 176.232 174.600 -0.474 0.000 0.986 477 S CA 0.684 58.124 58.200 -1.267 0.000 0.929 477 S CB -0.944 61.799 63.200 -0.761 0.000 0.769 477 S HN 0.115 nan 8.310 nan 0.000 0.529 478 A N 1.445 124.092 122.820 -0.287 0.000 2.167 478 A HA 0.196 4.516 4.320 -0.001 0.000 0.214 478 A C 1.246 178.805 177.584 -0.041 0.000 1.151 478 A CA -0.086 51.932 52.037 -0.031 0.000 0.735 478 A CB -0.191 18.912 19.000 0.172 0.000 0.802 478 A HN 0.463 nan 8.150 nan 0.000 0.467 479 R N -0.475 119.945 120.500 -0.133 0.000 2.582 479 R HA 0.452 4.791 4.340 -0.001 0.000 0.271 479 R C -0.407 175.877 176.300 -0.028 0.000 1.078 479 R CA -0.512 55.527 56.100 -0.102 0.000 1.127 479 R CB 0.450 30.756 30.300 0.010 0.000 1.038 479 R HN 0.312 nan 8.270 nan 0.000 0.500 480 L N 1.375 122.552 121.223 -0.077 0.000 2.483 480 L HA 0.050 4.389 4.340 -0.001 0.000 0.275 480 L C 1.094 177.985 176.870 0.034 0.000 1.220 480 L CA 0.086 54.901 54.840 -0.040 0.000 0.833 480 L CB 0.392 42.386 42.059 -0.107 0.000 1.102 480 L HN 0.774 nan 8.230 nan 0.000 0.490 481 T N -0.968 113.609 114.554 0.039 0.000 2.874 481 T HA 0.379 4.729 4.350 -0.001 0.000 0.281 481 T C 1.059 175.708 174.700 -0.085 0.000 0.994 481 T CA -0.250 61.878 62.100 0.047 0.000 1.015 481 T CB 1.573 70.483 68.868 0.069 0.000 1.028 481 T HN 0.638 nan 8.240 nan 0.000 0.523 482 A N 0.787 123.522 122.820 -0.143 0.000 1.933 482 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 482 A C 2.135 179.585 177.584 -0.224 0.000 1.175 482 A CA 1.434 53.265 52.037 -0.343 0.000 0.628 482 A CB -1.028 17.660 19.000 -0.520 0.000 0.814 482 A HN 0.803 nan 8.150 nan 0.000 0.444 483 L N -0.362 120.796 121.223 -0.108 0.000 2.012 483 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 483 L C 2.401 179.238 176.870 -0.056 0.000 1.073 483 L CA 2.462 57.268 54.840 -0.056 0.000 0.748 483 L CB -0.658 41.397 42.059 -0.007 0.000 0.891 483 L HN 0.387 nan 8.230 nan 0.000 0.431 484 R N -0.422 120.047 120.500 -0.053 0.000 2.096 484 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 484 R C 2.171 178.428 176.300 -0.070 0.000 1.127 484 R CA 1.680 57.753 56.100 -0.045 0.000 0.968 484 R CB -0.487 29.794 30.300 -0.032 0.000 0.861 484 R HN 0.507 nan 8.270 nan 0.000 0.440 485 I N 0.444 120.939 120.570 -0.126 0.000 2.163 485 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 485 I C 2.384 178.445 176.117 -0.093 0.000 1.081 485 I CA 1.555 62.769 61.300 -0.143 0.000 1.353 485 I CB -0.417 37.399 38.000 -0.306 0.000 1.054 485 I HN 0.228 nan 8.210 nan 0.000 0.407 486 K N 1.784 122.118 120.400 -0.110 0.000 2.032 486 K HA -0.287 4.032 4.320 -0.001 0.000 0.218 486 K C 2.112 178.704 176.600 -0.014 0.000 1.054 486 K CA 2.069 58.329 56.287 -0.044 0.000 0.941 486 K CB -0.132 32.345 32.500 -0.040 0.000 0.720 486 K HN 0.170 nan 8.250 nan 0.000 0.449 487 K N -0.267 120.122 120.400 -0.018 0.000 2.032 487 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 487 K C 2.264 178.863 176.600 -0.003 0.000 1.048 487 K CA 2.122 58.407 56.287 -0.004 0.000 0.927 487 K CB -0.285 32.213 32.500 -0.003 0.000 0.712 487 K HN 0.291 nan 8.250 nan 0.000 0.441 488 T N 1.962 116.509 114.554 -0.011 0.000 2.684 488 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 488 T C 1.815 176.517 174.700 0.004 0.000 1.036 488 T CA 1.167 63.263 62.100 -0.008 0.000 1.148 488 T CB -0.186 68.671 68.868 -0.019 0.000 0.863 488 T HN 0.119 nan 8.240 nan 0.000 0.436 489 L N 0.525 121.755 121.223 0.012 0.000 2.275 489 L HA -0.058 4.281 4.340 -0.001 0.000 0.215 489 L C 2.733 179.621 176.870 0.030 0.000 1.119 489 L CA 1.004 55.861 54.840 0.029 0.000 0.790 489 L CB -0.441 41.650 42.059 0.053 0.000 0.919 489 L HN 0.299 nan 8.230 nan 0.000 0.443 490 Q N -0.320 119.494 119.800 0.023 0.000 2.224 490 Q HA -0.201 4.138 4.340 -0.001 0.000 0.203 490 Q C 2.139 178.147 176.000 0.015 0.000 0.970 490 Q CA 1.091 56.907 55.803 0.021 0.000 0.865 490 Q CB 0.064 28.814 28.738 0.020 0.000 0.922 490 Q HN 0.328 nan 8.270 nan 0.000 0.445 491 K N 0.583 120.990 120.400 0.011 0.000 2.032 491 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 491 K C 1.605 178.209 176.600 0.006 0.000 1.048 491 K CA 1.243 57.534 56.287 0.007 0.000 0.927 491 K CB 0.013 32.515 32.500 0.004 0.000 0.712 491 K HN 0.186 nan 8.250 nan 0.000 0.441 492 I N 0.686 121.262 120.570 0.010 0.000 3.251 492 I HA -0.119 4.050 4.170 -0.001 0.000 0.277 492 I C 1.490 177.614 176.117 0.011 0.000 1.268 492 I CA 0.415 61.721 61.300 0.010 0.000 1.449 492 I CB 0.165 38.173 38.000 0.013 0.000 1.083 492 I HN 0.075 nan 8.210 nan 0.000 0.464 493 S N 0.087 115.796 115.700 0.016 0.000 2.754 493 S HA 0.191 4.660 4.470 -0.001 0.000 0.223 493 S C 0.500 175.094 174.600 -0.010 0.000 0.951 493 S CA -0.388 57.822 58.200 0.017 0.000 0.954 493 S CB -0.604 62.617 63.200 0.035 0.000 0.780 493 S HN 0.293 nan 8.310 nan 0.000 0.509 494 N N 0.000 118.691 118.700 -0.015 0.000 1.763 494 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 494 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 494 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 494 N HN 0.000 nan 8.380 nan 0.000 0.667