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 1w60_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 F N 1.559 121.435 119.950 -0.122 0.000 2.415 2 F HA 0.790 5.329 4.527 0.021 0.000 0.348 2 F C -0.927 174.731 175.800 -0.237 0.000 1.119 2 F CA -0.238 57.646 58.000 -0.193 0.000 1.069 2 F CB 1.248 40.144 39.000 -0.173 0.000 1.124 2 F HN 0.798 nan 8.300 nan 0.000 0.472 3 E N 4.938 124.562 120.200 -0.960 0.000 2.302 3 E HA 0.648 5.010 4.350 0.019 0.000 0.263 3 E C -1.951 174.041 176.600 -1.014 0.000 0.897 3 E CA -0.656 55.172 56.400 -0.954 0.000 0.809 3 E CB 1.233 30.658 29.700 -0.460 0.000 1.270 3 E HN 0.853 nan 8.360 nan 0.000 0.410 4 A N 4.829 126.979 122.820 -1.117 0.000 2.330 4 A HA 0.629 4.961 4.320 0.019 0.000 0.313 4 A C -0.783 176.618 177.584 -0.305 0.000 1.124 4 A CA -0.700 50.853 52.037 -0.806 0.000 0.774 4 A CB 1.113 19.459 19.000 -1.090 0.000 1.198 4 A HN 0.611 nan 8.150 nan 0.000 0.465 5 R N 2.614 123.113 120.500 -0.001 0.000 2.310 5 R HA 0.529 4.881 4.340 0.019 0.000 0.324 5 R C -1.767 174.766 176.300 0.388 0.000 0.955 5 R CA -0.636 55.556 56.100 0.153 0.000 0.830 5 R CB 0.879 31.222 30.300 0.072 0.000 1.154 5 R HN 0.586 nan 8.270 nan 0.000 0.458 6 L N 6.024 127.454 121.223 0.345 0.000 2.276 6 L HA 0.237 4.588 4.340 0.019 0.000 0.286 6 L C 0.547 177.486 176.870 0.116 0.000 1.024 6 L CA 0.018 54.993 54.840 0.226 0.000 0.826 6 L CB 1.811 43.991 42.059 0.201 0.000 1.211 6 L HN 0.549 nan 8.230 nan 0.000 0.422 7 V N 2.976 122.933 119.914 0.071 0.000 2.307 7 V HA -0.149 3.983 4.120 0.019 0.000 0.245 7 V C 1.123 177.233 176.094 0.027 0.000 1.045 7 V CA 1.396 63.724 62.300 0.048 0.000 1.024 7 V CB -0.405 31.439 31.823 0.035 0.000 0.651 7 V HN 0.751 nan 8.190 nan 0.000 0.449 8 Q N 0.402 120.204 119.800 0.004 0.000 2.513 8 Q HA 0.166 4.517 4.340 0.019 0.000 0.227 8 Q C 1.335 177.333 176.000 -0.003 0.000 1.257 8 Q CA 0.291 56.089 55.803 -0.008 0.000 0.915 8 Q CB 0.581 29.305 28.738 -0.025 0.000 1.507 8 Q HN 0.564 nan 8.270 nan 0.000 0.543 9 G N 0.850 109.653 108.800 0.005 0.000 2.598 9 G HA2 -0.205 3.767 3.960 0.019 0.000 0.215 9 G HA3 -0.205 3.767 3.960 0.019 0.000 0.215 9 G C 1.470 176.355 174.900 -0.025 0.000 1.131 9 G CA 0.668 45.770 45.100 0.003 0.000 0.785 9 G HN 0.602 nan 8.290 nan 0.000 0.539 10 S N 0.509 116.193 115.700 -0.028 0.000 2.402 10 S HA -0.019 4.462 4.470 0.019 0.000 0.229 10 S C 2.217 176.808 174.600 -0.016 0.000 1.021 10 S CA 0.652 58.834 58.200 -0.031 0.000 0.974 10 S CB -0.270 62.914 63.200 -0.026 0.000 0.800 10 S HN 0.331 nan 8.310 nan 0.000 0.484 11 I N 0.720 121.284 120.570 -0.010 0.000 2.179 11 I HA -0.126 4.055 4.170 0.019 0.000 0.242 11 I C 2.464 178.596 176.117 0.025 0.000 1.088 11 I CA 1.017 62.316 61.300 -0.002 0.000 1.357 11 I CB -0.324 37.662 38.000 -0.023 0.000 1.051 11 I HN 0.277 nan 8.210 nan 0.000 0.409 12 L N 0.810 122.061 121.223 0.046 0.000 2.141 12 L HA -0.180 4.171 4.340 0.019 0.000 0.209 12 L C 2.302 179.219 176.870 0.078 0.000 1.094 12 L CA 1.843 56.743 54.840 0.101 0.000 0.763 12 L CB -0.539 41.604 42.059 0.139 0.000 0.908 12 L HN 0.062 nan 8.230 nan 0.000 0.437 13 K N -0.808 119.605 120.400 0.023 0.000 2.097 13 K HA -0.148 4.183 4.320 0.019 0.000 0.205 13 K C 2.049 178.657 176.600 0.014 0.000 1.050 13 K CA 1.373 57.659 56.287 -0.002 0.000 0.938 13 K CB -0.042 32.427 32.500 -0.052 0.000 0.718 13 K HN 0.226 nan 8.250 nan 0.000 0.442 14 K N 0.235 120.642 120.400 0.012 0.000 2.155 14 K HA -0.047 4.284 4.320 0.019 0.000 0.203 14 K C 1.899 178.514 176.600 0.025 0.000 1.052 14 K CA 0.685 56.977 56.287 0.008 0.000 0.948 14 K CB 0.132 32.631 32.500 -0.002 0.000 0.728 14 K HN -0.081 nan 8.250 nan 0.000 0.448 15 V N 1.029 120.973 119.914 0.049 0.000 2.358 15 V HA -0.199 3.932 4.120 0.019 0.000 0.246 15 V C 1.944 178.093 176.094 0.093 0.000 1.047 15 V CA 1.383 63.723 62.300 0.067 0.000 1.035 15 V CB -0.205 31.677 31.823 0.099 0.000 0.658 15 V HN 0.220 nan 8.190 nan 0.000 0.452 16 L N -0.416 120.876 121.223 0.115 0.000 2.313 16 L HA 0.040 4.392 4.340 0.019 0.000 0.214 16 L C 2.243 179.165 176.870 0.087 0.000 1.119 16 L CA 1.461 56.381 54.840 0.134 0.000 0.809 16 L CB -0.542 41.606 42.059 0.150 0.000 0.933 16 L HN 0.250 nan 8.230 nan 0.000 0.449 17 E N -0.825 119.410 120.200 0.058 0.000 2.482 17 E HA 0.065 4.426 4.350 0.019 0.000 0.196 17 E C 1.863 178.490 176.600 0.045 0.000 1.047 17 E CA 0.791 57.214 56.400 0.038 0.000 0.869 17 E CB 0.125 29.836 29.700 0.018 0.000 0.836 17 E HN 0.458 nan 8.360 nan 0.000 0.520 18 A N -0.152 122.707 122.820 0.065 0.000 2.169 18 A HA 0.159 4.491 4.320 0.019 0.000 0.210 18 A C 1.931 179.608 177.584 0.155 0.000 1.168 18 A CA 0.081 52.177 52.037 0.097 0.000 0.813 18 A CB 0.096 19.161 19.000 0.109 0.000 0.861 18 A HN 0.150 nan 8.150 nan 0.000 0.481 19 L N -0.871 120.423 121.223 0.119 0.000 2.500 19 L HA 0.067 4.419 4.340 0.019 0.000 0.219 19 L C 2.187 179.090 176.870 0.055 0.000 1.057 19 L CA 0.952 55.861 54.840 0.114 0.000 0.854 19 L CB -0.321 41.787 42.059 0.082 0.000 1.078 19 L HN 0.380 nan 8.230 nan 0.000 0.480 20 K N -0.221 120.206 120.400 0.044 0.000 2.283 20 K HA -0.109 4.223 4.320 0.019 0.000 0.202 20 K C 1.098 177.670 176.600 -0.046 0.000 1.048 20 K CA 1.513 57.810 56.287 0.017 0.000 0.948 20 K CB -0.157 32.363 32.500 0.032 0.000 0.742 20 K HN 0.108 nan 8.250 nan 0.000 0.458 21 D N 0.206 120.558 120.400 -0.080 0.000 2.289 21 D HA -0.027 4.625 4.640 0.019 0.000 0.207 21 D C 1.592 177.556 176.300 -0.560 0.000 0.966 21 D CA 0.531 54.402 54.000 -0.215 0.000 0.868 21 D CB 0.202 40.955 40.800 -0.078 0.000 0.943 21 D HN 0.180 nan 8.370 nan 0.000 0.514 22 L N 0.450 121.459 121.223 -0.356 0.000 2.189 22 L HA 0.246 4.597 4.340 0.019 0.000 0.199 22 L C 0.633 177.419 176.870 -0.140 0.000 1.074 22 L CA 0.880 55.513 54.840 -0.345 0.000 0.783 22 L CB 0.130 42.205 42.059 0.027 0.000 0.955 22 L HN -0.084 nan 8.230 nan 0.000 0.460 23 I N -3.037 117.510 120.570 -0.038 0.000 2.934 23 I HA 0.436 4.618 4.170 0.019 0.000 0.306 23 I C -0.378 175.747 176.117 0.014 0.000 1.110 23 I CA -0.619 60.686 61.300 0.008 0.000 1.019 23 I CB 2.033 40.061 38.000 0.046 0.000 1.227 23 I HN 0.112 nan 8.210 nan 0.000 0.434 24 N N 1.081 119.798 118.700 0.028 0.000 2.082 24 N HA 0.142 4.894 4.740 0.019 0.000 0.228 24 N C -0.702 174.845 175.510 0.062 0.000 1.341 24 N CA -0.215 52.860 53.050 0.042 0.000 0.873 24 N CB 1.006 39.508 38.487 0.026 0.000 1.137 24 N HN 0.658 nan 8.380 nan 0.000 0.505 25 E N 1.223 121.459 120.200 0.060 0.000 2.325 25 E HA 0.616 4.978 4.350 0.019 0.000 0.248 25 E C -1.105 175.531 176.600 0.061 0.000 0.912 25 E CA -0.416 56.025 56.400 0.067 0.000 0.782 25 E CB 2.241 31.976 29.700 0.059 0.000 1.264 25 E HN 0.313 nan 8.360 nan 0.000 0.417 26 A N 1.282 124.149 122.820 0.078 0.000 2.569 26 A HA 0.657 4.988 4.320 0.019 0.000 0.290 26 A C -1.149 176.485 177.584 0.083 0.000 1.136 26 A CA -0.723 51.334 52.037 0.034 0.000 0.710 26 A CB 1.910 20.883 19.000 -0.045 0.000 1.303 26 A HN 0.610 nan 8.150 nan 0.000 0.413 27 C N 0.281 119.591 119.300 0.018 0.000 2.379 27 C HA 0.798 5.269 4.460 0.019 0.000 0.323 27 C C -1.519 173.489 174.990 0.030 0.000 1.262 27 C CA -0.736 58.336 59.018 0.089 0.000 1.581 27 C CB -0.377 27.392 27.740 0.048 0.000 2.221 27 C HN 0.645 nan 8.230 nan 0.000 0.497 28 W N 4.907 126.189 121.300 -0.029 0.000 2.317 28 W HA 0.328 4.994 4.660 0.010 0.000 0.327 28 W C -0.178 176.295 176.519 -0.076 0.000 1.036 28 W CA -0.299 57.019 57.345 -0.045 0.000 1.419 28 W CB 0.400 29.831 29.460 -0.048 0.000 1.253 28 W HN 0.596 nan 8.180 nan 0.000 0.392 29 D N 4.222 124.660 120.400 0.063 0.000 2.352 29 D HA 0.167 4.818 4.640 0.019 0.000 0.245 29 D C 0.250 176.554 176.300 0.007 0.000 1.224 29 D CA 0.213 54.223 54.000 0.017 0.000 0.879 29 D CB 0.678 41.471 40.800 -0.013 0.000 1.057 29 D HN 0.154 nan 8.370 nan 0.000 0.491 30 I N 1.857 122.397 120.570 -0.050 0.000 2.354 30 I HA 0.287 4.469 4.170 0.019 0.000 0.292 30 I C 0.691 176.778 176.117 -0.049 0.000 0.989 30 I CA -0.448 60.778 61.300 -0.123 0.000 1.188 30 I CB 1.237 38.963 38.000 -0.455 0.000 1.342 30 I HN 0.263 nan 8.210 nan 0.000 0.457 31 S N 2.997 118.721 115.700 0.040 0.000 2.776 31 S HA 0.366 4.847 4.470 0.019 0.000 0.292 31 S C 0.493 175.188 174.600 0.160 0.000 1.187 31 S CA -0.553 57.691 58.200 0.072 0.000 0.834 31 S CB 1.680 64.901 63.200 0.035 0.000 1.199 31 S HN 0.433 nan 8.310 nan 0.000 0.514 32 S N 1.113 116.886 115.700 0.121 0.000 2.447 32 S HA -0.053 4.428 4.470 0.019 0.000 0.233 32 S C 2.062 176.642 174.600 -0.033 0.000 1.006 32 S CA 1.331 59.606 58.200 0.125 0.000 0.957 32 S CB -0.610 62.644 63.200 0.090 0.000 0.773 32 S HN 0.871 nan 8.310 nan 0.000 0.507 33 S N 0.537 116.214 115.700 -0.040 0.000 2.387 33 S HA 0.353 4.834 4.470 0.019 0.000 0.226 33 S C 1.062 175.564 174.600 -0.164 0.000 1.026 33 S CA 0.887 59.039 58.200 -0.080 0.000 0.972 33 S CB -0.095 63.089 63.200 -0.027 0.000 0.814 33 S HN 0.655 nan 8.310 nan 0.000 0.477 34 G N -0.280 108.432 108.800 -0.147 0.000 2.356 34 G HA2 0.308 4.280 3.960 0.019 0.000 0.266 34 G HA3 0.308 4.280 3.960 0.019 0.000 0.266 34 G C -1.441 173.522 174.900 0.105 0.000 1.312 34 G CA -0.398 44.634 45.100 -0.114 0.000 0.922 34 G HN 0.770 nan 8.290 nan 0.000 0.480 35 V N 1.393 121.425 119.914 0.196 0.000 2.472 35 V HA 0.680 4.811 4.120 0.019 0.000 0.290 35 V C -0.493 175.646 176.094 0.076 0.000 1.037 35 V CA -1.052 61.365 62.300 0.195 0.000 0.908 35 V CB 1.413 33.455 31.823 0.366 0.000 0.985 35 V HN 0.645 nan 8.190 nan 0.000 0.454 36 N N 3.411 122.120 118.700 0.015 0.000 2.229 36 N HA 0.748 5.499 4.740 0.019 0.000 0.298 36 N C -1.421 173.988 175.510 -0.169 0.000 1.114 36 N CA -0.475 52.530 53.050 -0.076 0.000 0.776 36 N CB 3.036 41.494 38.487 -0.048 0.000 1.501 36 N HN 0.661 nan 8.380 nan 0.000 0.474 37 L N 0.840 121.913 121.223 -0.251 0.000 2.470 37 L HA 0.378 4.729 4.340 0.019 0.000 0.268 37 L C -1.400 175.333 176.870 -0.228 0.000 0.964 37 L CA -0.285 54.351 54.840 -0.340 0.000 0.839 37 L CB 1.671 43.353 42.059 -0.627 0.000 1.276 37 L HN 0.377 nan 8.230 nan 0.000 0.403 38 Q N 3.580 123.277 119.800 -0.171 0.000 2.275 38 Q HA 0.596 4.947 4.340 0.019 0.000 0.266 38 Q C -1.569 174.371 176.000 -0.099 0.000 1.002 38 Q CA -0.471 55.262 55.803 -0.117 0.000 0.761 38 Q CB 2.360 31.044 28.738 -0.089 0.000 1.255 38 Q HN 0.637 nan 8.270 nan 0.000 0.446 39 S N 1.977 117.629 115.700 -0.080 0.000 2.570 39 S HA 0.703 5.184 4.470 0.019 0.000 0.270 39 S C -1.226 173.354 174.600 -0.034 0.000 1.149 39 S CA -0.504 57.661 58.200 -0.058 0.000 0.837 39 S CB 1.342 64.515 63.200 -0.045 0.000 1.124 39 S HN 0.528 nan 8.310 nan 0.000 0.465 40 M N 2.453 122.020 119.600 -0.055 0.000 2.762 40 M HA 0.463 4.955 4.480 0.019 0.000 0.306 40 M C 0.022 176.357 176.300 0.058 0.000 1.223 40 M CA -0.908 54.368 55.300 -0.040 0.000 0.896 40 M CB 0.812 33.261 32.600 -0.253 0.000 1.684 40 M HN 0.749 nan 8.290 nan 0.000 0.491 41 D N 0.020 120.501 120.400 0.134 0.000 2.398 41 D HA 0.160 4.812 4.640 0.019 0.000 0.264 41 D C 0.299 176.750 176.300 0.251 0.000 1.263 41 D CA -0.305 53.811 54.000 0.193 0.000 1.037 41 D CB 0.524 41.496 40.800 0.287 0.000 1.101 41 D HN 0.503 nan 8.370 nan 0.000 0.551 42 S N -0.828 115.000 115.700 0.214 0.000 2.356 42 S HA -0.155 4.327 4.470 0.019 0.000 0.223 42 S C 1.868 176.578 174.600 0.183 0.000 1.032 42 S CA 1.647 59.956 58.200 0.181 0.000 1.005 42 S CB -0.359 62.911 63.200 0.117 0.000 0.867 42 S HN 0.661 nan 8.310 nan 0.000 0.449 43 S N -0.208 115.620 115.700 0.213 0.000 2.593 43 S HA 0.135 4.616 4.470 0.019 0.000 0.217 43 S C 0.259 174.984 174.600 0.208 0.000 0.966 43 S CA -0.026 58.271 58.200 0.161 0.000 0.914 43 S CB -0.631 62.689 63.200 0.200 0.000 0.776 43 S HN 0.652 nan 8.310 nan 0.000 0.523 44 H N -0.642 118.463 119.070 0.058 0.000 2.839 44 H HA -0.115 4.453 4.556 0.020 0.000 0.298 44 H C 0.340 175.671 175.328 0.005 0.000 1.224 44 H CA 0.327 56.396 56.048 0.034 0.000 1.144 44 H CB -1.711 28.070 29.762 0.031 0.000 1.372 44 H HN 0.408 nan 8.280 nan 0.000 0.408 45 V N -0.734 119.204 119.914 0.040 0.000 2.795 45 V HA -0.013 4.119 4.120 0.019 0.000 0.243 45 V C 1.350 177.415 176.094 -0.049 0.000 1.069 45 V CA 1.320 63.574 62.300 -0.077 0.000 1.089 45 V CB 0.835 32.468 31.823 -0.315 0.000 0.756 45 V HN 0.476 nan 8.190 nan 0.000 0.471 46 S N 0.020 115.706 115.700 -0.023 0.000 2.664 46 S HA 0.795 5.276 4.470 0.019 0.000 0.304 46 S C -1.064 173.651 174.600 0.192 0.000 1.099 46 S CA -0.569 57.740 58.200 0.182 0.000 1.003 46 S CB 2.551 65.983 63.200 0.386 0.000 1.092 46 S HN 0.229 nan 8.310 nan 0.000 0.525 47 L N 1.582 122.957 121.223 0.253 0.000 2.422 47 L HA 0.745 5.096 4.340 0.019 0.000 0.264 47 L C -1.634 175.363 176.870 0.211 0.000 0.984 47 L CA -0.794 54.151 54.840 0.175 0.000 0.819 47 L CB 2.107 44.209 42.059 0.073 0.000 1.330 47 L HN 0.720 nan 8.230 nan 0.000 0.410 48 V N 2.855 122.831 119.914 0.103 0.000 2.483 48 V HA 0.522 4.654 4.120 0.019 0.000 0.295 48 V C -0.452 175.592 176.094 -0.083 0.000 1.035 48 V CA -0.556 61.721 62.300 -0.038 0.000 0.896 48 V CB 1.385 33.193 31.823 -0.026 0.000 0.986 48 V HN 0.718 nan 8.190 nan 0.000 0.447 49 Q N 3.767 123.470 119.800 -0.161 0.000 2.616 49 Q HA 0.400 4.751 4.340 0.019 0.000 0.250 49 Q C -1.657 174.199 176.000 -0.240 0.000 0.991 49 Q CA -0.599 55.144 55.803 -0.100 0.000 0.707 49 Q CB 1.812 30.620 28.738 0.116 0.000 1.247 49 Q HN 0.780 nan 8.270 nan 0.000 0.491 50 L N 2.477 123.530 121.223 -0.284 0.000 2.292 50 L HA 0.590 4.942 4.340 0.019 0.000 0.284 50 L C -0.929 175.744 176.870 -0.329 0.000 1.065 50 L CA 0.451 55.087 54.840 -0.341 0.000 0.806 50 L CB 1.823 43.685 42.059 -0.328 0.000 1.175 50 L HN 0.316 nan 8.230 nan 0.000 0.431 51 T N 6.540 120.839 114.554 -0.425 0.000 2.937 51 T HA 0.527 4.889 4.350 0.019 0.000 0.297 51 T C -0.751 173.855 174.700 -0.157 0.000 0.991 51 T CA -0.281 61.647 62.100 -0.287 0.000 0.990 51 T CB 0.784 69.443 68.868 -0.348 0.000 0.991 51 T HN 0.449 nan 8.240 nan 0.000 0.440 52 L N 3.591 124.814 121.223 -0.001 0.000 2.316 52 L HA 0.535 4.887 4.340 0.019 0.000 0.280 52 L C 0.569 177.527 176.870 0.146 0.000 1.006 52 L CA -0.887 54.009 54.840 0.092 0.000 0.836 52 L CB 1.469 43.675 42.059 0.245 0.000 1.221 52 L HN 0.355 nan 8.230 nan 0.000 0.418 53 R N 0.679 121.220 120.500 0.068 0.000 2.594 53 R HA 0.067 4.418 4.340 0.019 0.000 0.272 53 R C 1.297 177.650 176.300 0.088 0.000 1.074 53 R CA 0.153 56.276 56.100 0.040 0.000 1.105 53 R CB 1.040 31.347 30.300 0.012 0.000 1.008 53 R HN 0.767 nan 8.270 nan 0.000 0.472 54 S N 0.963 116.601 115.700 -0.103 0.000 2.481 54 S HA -0.086 4.395 4.470 0.019 0.000 0.231 54 S C 1.051 175.659 174.600 0.013 0.000 0.996 54 S CA 0.629 58.671 58.200 -0.262 0.000 0.942 54 S CB 0.058 62.731 63.200 -0.878 0.000 0.768 54 S HN 0.580 nan 8.310 nan 0.000 0.520 55 E N 1.528 121.732 120.200 0.007 0.000 2.418 55 E HA 0.134 4.495 4.350 0.019 0.000 0.197 55 E C 1.885 178.512 176.600 0.046 0.000 1.026 55 E CA 0.831 57.250 56.400 0.030 0.000 0.862 55 E CB -0.563 29.143 29.700 0.010 0.000 0.799 55 E HN 0.694 nan 8.360 nan 0.000 0.518 56 G N -0.799 108.024 108.800 0.038 0.000 2.719 56 G HA2 0.025 3.996 3.960 0.019 0.000 0.211 56 G HA3 0.025 3.996 3.960 0.019 0.000 0.211 56 G C 0.075 174.934 174.900 -0.069 0.000 1.140 56 G CA -0.451 44.623 45.100 -0.043 0.000 0.790 56 G HN 0.062 nan 8.290 nan 0.000 0.529 57 F N 1.014 121.019 119.950 0.093 0.000 2.484 57 F HA 0.217 4.759 4.527 0.024 0.000 0.360 57 F C 1.448 177.317 175.800 0.115 0.000 1.101 57 F CA -0.393 57.695 58.000 0.148 0.000 1.251 57 F CB 1.395 40.578 39.000 0.306 0.000 1.132 57 F HN 0.019 nan 8.300 nan 0.000 0.570 58 D N 0.755 121.323 120.400 0.280 0.000 2.144 58 D HA -0.112 4.539 4.640 0.019 0.000 0.199 58 D C -0.017 176.388 176.300 0.175 0.000 0.984 58 D CA 1.388 55.493 54.000 0.174 0.000 0.834 58 D CB 0.256 41.133 40.800 0.129 0.000 0.955 58 D HN 0.422 nan 8.370 nan 0.000 0.465 59 T N -0.412 114.271 114.554 0.214 0.000 3.176 59 T HA 0.154 4.516 4.350 0.019 0.000 0.337 59 T C -1.509 173.256 174.700 0.109 0.000 0.957 59 T CA -0.540 61.641 62.100 0.134 0.000 1.092 59 T CB 0.573 69.472 68.868 0.053 0.000 1.018 59 T HN -0.021 nan 8.240 nan 0.000 0.473 60 Y N 2.603 122.923 120.300 0.032 0.000 2.342 60 Y HA 0.702 5.253 4.550 0.003 0.000 0.334 60 Y C 0.299 176.188 175.900 -0.018 0.000 1.067 60 Y CA -0.904 57.178 58.100 -0.030 0.000 1.128 60 Y CB 0.952 39.435 38.460 0.039 0.000 1.200 60 Y HN 0.452 nan 8.280 nan 0.000 0.464 61 R N 5.187 125.511 120.500 -0.293 0.000 2.605 61 R HA 0.441 4.793 4.340 0.019 0.000 0.291 61 R C -2.341 173.900 176.300 -0.099 0.000 1.226 61 R CA -0.322 55.723 56.100 -0.091 0.000 0.981 61 R CB 0.604 30.839 30.300 -0.110 0.000 1.215 61 R HN 0.794 nan 8.270 nan 0.000 0.428 62 C N 4.289 123.639 119.300 0.084 0.000 2.383 62 C HA 0.341 4.813 4.460 0.019 0.000 0.330 62 C C 0.722 175.771 174.990 0.099 0.000 1.168 62 C CA -0.598 58.496 59.018 0.126 0.000 1.374 62 C CB 0.941 28.824 27.740 0.238 0.000 2.014 62 C HN 0.881 nan 8.230 nan 0.000 0.439 63 D N 2.111 122.550 120.400 0.065 0.000 2.084 63 D HA 0.017 4.669 4.640 0.019 0.000 0.199 63 D C 1.095 177.422 176.300 0.045 0.000 0.981 63 D CA 1.329 55.357 54.000 0.047 0.000 0.841 63 D CB 0.185 41.003 40.800 0.030 0.000 0.997 63 D HN 0.702 nan 8.370 nan 0.000 0.454 64 R N 0.099 120.622 120.500 0.039 0.000 2.923 64 R HA 0.508 4.860 4.340 0.019 0.000 0.252 64 R C -0.336 175.978 176.300 0.023 0.000 1.130 64 R CA -0.798 55.319 56.100 0.029 0.000 1.043 64 R CB 0.589 30.901 30.300 0.019 0.000 1.205 64 R HN -0.094 nan 8.270 nan 0.000 0.495 65 N N -0.132 118.577 118.700 0.014 0.000 2.482 65 N HA 0.224 4.976 4.740 0.019 0.000 0.260 65 N C -0.935 174.566 175.510 -0.016 0.000 1.236 65 N CA -0.112 52.939 53.050 0.002 0.000 0.938 65 N CB 0.685 39.175 38.487 0.004 0.000 1.128 65 N HN 0.206 nan 8.380 nan 0.000 0.448 66 L N 0.905 122.103 121.223 -0.041 0.000 2.422 66 L HA 0.670 5.021 4.340 0.019 0.000 0.264 66 L C -1.273 175.572 176.870 -0.042 0.000 0.984 66 L CA -0.673 54.132 54.840 -0.057 0.000 0.819 66 L CB 1.888 43.871 42.059 -0.127 0.000 1.330 66 L HN 0.577 nan 8.230 nan 0.000 0.410 67 A N 4.960 127.769 122.820 -0.017 0.000 2.522 67 A HA 0.611 4.943 4.320 0.019 0.000 0.285 67 A C -0.867 176.736 177.584 0.031 0.000 1.198 67 A CA -0.383 51.661 52.037 0.012 0.000 0.742 67 A CB 0.841 19.849 19.000 0.013 0.000 1.176 67 A HN 0.668 nan 8.150 nan 0.000 0.444 68 M N 2.725 122.365 119.600 0.067 0.000 2.061 68 M HA 0.306 4.797 4.480 0.019 0.000 0.346 68 M C 0.761 177.145 176.300 0.141 0.000 1.112 68 M CA -0.198 55.143 55.300 0.069 0.000 1.021 68 M CB 1.456 34.063 32.600 0.013 0.000 1.530 68 M HN 0.797 nan 8.290 nan 0.000 0.437 69 G N 3.864 112.722 108.800 0.096 0.000 2.428 69 G HA2 0.407 4.379 3.960 0.019 0.000 0.293 69 G HA3 0.407 4.379 3.960 0.019 0.000 0.293 69 G C -0.514 174.455 174.900 0.114 0.000 1.059 69 G CA -0.245 44.922 45.100 0.112 0.000 1.194 69 G HN 0.531 nan 8.290 nan 0.000 0.435 70 V N 3.706 123.736 119.914 0.194 0.000 2.448 70 V HA 0.203 4.334 4.120 0.019 0.000 0.295 70 V C 0.076 176.271 176.094 0.168 0.000 1.025 70 V CA -1.387 61.003 62.300 0.151 0.000 0.859 70 V CB 1.664 33.550 31.823 0.105 0.000 0.988 70 V HN 0.706 nan 8.190 nan 0.000 0.431 71 N N 3.719 122.480 118.700 0.102 0.000 2.438 71 N HA 0.152 4.904 4.740 0.019 0.000 0.267 71 N C 0.688 176.265 175.510 0.111 0.000 1.222 71 N CA 0.248 53.354 53.050 0.093 0.000 0.930 71 N CB 0.952 39.474 38.487 0.059 0.000 1.083 71 N HN 0.629 nan 8.380 nan 0.000 0.476 72 L N 2.443 123.745 121.223 0.132 0.000 2.109 72 L HA -0.090 4.261 4.340 0.019 0.000 0.207 72 L C 2.028 178.956 176.870 0.096 0.000 1.086 72 L CA 0.997 55.929 54.840 0.152 0.000 0.760 72 L CB -0.353 41.795 42.059 0.149 0.000 0.910 72 L HN 0.527 nan 8.230 nan 0.000 0.437 73 T N -1.234 113.359 114.554 0.065 0.000 2.746 73 T HA -0.158 4.203 4.350 0.019 0.000 0.267 73 T C 2.138 176.860 174.700 0.038 0.000 1.039 73 T CA 1.617 63.742 62.100 0.043 0.000 1.142 73 T CB -0.112 68.774 68.868 0.030 0.000 0.866 73 T HN 0.238 nan 8.240 nan 0.000 0.444 74 S N 0.993 116.717 115.700 0.039 0.000 2.368 74 S HA 0.024 4.505 4.470 0.019 0.000 0.225 74 S C 2.030 176.644 174.600 0.023 0.000 1.030 74 S CA 0.976 59.193 58.200 0.029 0.000 0.999 74 S CB -0.340 62.877 63.200 0.029 0.000 0.844 74 S HN 0.393 nan 8.310 nan 0.000 0.459 75 M N 1.585 121.206 119.600 0.035 0.000 2.229 75 M HA -0.112 4.380 4.480 0.019 0.000 0.264 75 M C 2.282 178.602 176.300 0.034 0.000 1.063 75 M CA 1.468 56.784 55.300 0.026 0.000 1.114 75 M CB -0.296 32.327 32.600 0.038 0.000 1.387 75 M HN 0.478 nan 8.290 nan 0.000 0.420 76 S N -0.211 115.517 115.700 0.046 0.000 2.402 76 S HA -0.147 4.335 4.470 0.019 0.000 0.229 76 S C 1.795 176.399 174.600 0.007 0.000 1.021 76 S CA 1.113 59.334 58.200 0.036 0.000 0.974 76 S CB -0.346 62.879 63.200 0.042 0.000 0.800 76 S HN 0.482 nan 8.310 nan 0.000 0.484 77 K N 0.684 121.086 120.400 0.003 0.000 2.097 77 K HA 0.150 4.482 4.320 0.019 0.000 0.205 77 K C 2.007 178.581 176.600 -0.043 0.000 1.050 77 K CA 1.587 57.868 56.287 -0.010 0.000 0.938 77 K CB -0.293 32.209 32.500 0.003 0.000 0.718 77 K HN 0.467 nan 8.250 nan 0.000 0.442 78 I N 0.368 120.903 120.570 -0.057 0.000 2.286 78 I HA -0.224 3.958 4.170 0.019 0.000 0.245 78 I C 1.847 177.915 176.117 -0.082 0.000 1.104 78 I CA 0.889 62.098 61.300 -0.152 0.000 1.397 78 I CB -0.056 37.860 38.000 -0.139 0.000 1.072 78 I HN 0.083 nan 8.210 nan 0.000 0.417 79 L N 0.565 121.784 121.223 -0.006 0.000 2.552 79 L HA -0.043 4.308 4.340 0.019 0.000 0.227 79 L C 2.209 178.984 176.870 -0.158 0.000 1.146 79 L CA 0.965 55.780 54.840 -0.042 0.000 0.858 79 L CB -0.347 41.720 42.059 0.013 0.000 0.969 79 L HN 0.044 nan 8.230 nan 0.000 0.451 80 K N -1.266 119.071 120.400 -0.106 0.000 2.432 80 K HA -0.009 4.323 4.320 0.019 0.000 0.196 80 K C 1.660 178.187 176.600 -0.121 0.000 1.038 80 K CA 0.613 56.841 56.287 -0.098 0.000 0.986 80 K CB -0.068 32.402 32.500 -0.051 0.000 0.782 80 K HN 0.412 nan 8.250 nan 0.000 0.485 81 C N 0.631 119.839 119.300 -0.153 0.000 2.594 81 C HA 0.265 4.737 4.460 0.019 0.000 0.265 81 C C 1.316 176.193 174.990 -0.187 0.000 1.351 81 C CA -0.811 58.154 59.018 -0.088 0.000 1.744 81 C CB -0.728 26.986 27.740 -0.042 0.000 1.890 81 C HN 0.266 nan 8.230 nan 0.000 0.551 82 A N 1.052 123.525 122.820 -0.578 0.000 2.354 82 A HA 0.575 4.906 4.320 0.019 0.000 0.269 82 A C 0.745 178.109 177.584 -0.367 0.000 1.109 82 A CA 0.379 51.909 52.037 -0.845 0.000 0.800 82 A CB 0.045 18.111 19.000 -1.557 0.000 1.045 82 A HN 0.470 nan 8.150 nan 0.000 0.489 83 G N 0.045 108.705 108.800 -0.234 0.000 2.616 83 G HA2 0.227 4.198 3.960 0.019 0.000 0.268 83 G HA3 0.227 4.198 3.960 0.019 0.000 0.268 83 G C 0.694 175.523 174.900 -0.118 0.000 1.213 83 G CA -0.369 44.657 45.100 -0.124 0.000 0.926 83 G HN 0.794 nan 8.290 nan 0.000 0.523 84 N N -0.225 118.432 118.700 -0.072 0.000 2.171 84 N HA -0.096 4.655 4.740 0.019 0.000 0.184 84 N C 1.725 177.210 175.510 -0.042 0.000 1.021 84 N CA 1.135 54.151 53.050 -0.057 0.000 0.854 84 N CB 0.197 38.662 38.487 -0.038 0.000 0.994 84 N HN 0.675 nan 8.380 nan 0.000 0.426 85 E N 0.380 120.562 120.200 -0.030 0.000 2.479 85 E HA 0.054 4.415 4.350 0.019 0.000 0.193 85 E C -0.485 176.112 176.600 -0.006 0.000 1.049 85 E CA 0.050 56.441 56.400 -0.014 0.000 0.870 85 E CB -0.144 29.553 29.700 -0.006 0.000 0.944 85 E HN 0.188 nan 8.360 nan 0.000 0.492 86 D N 1.630 122.017 120.400 -0.021 0.000 2.425 86 D HA 0.119 4.771 4.640 0.019 0.000 0.247 86 D C -0.223 176.094 176.300 0.028 0.000 1.147 86 D CA 0.041 54.042 54.000 0.002 0.000 0.879 86 D CB 0.758 41.537 40.800 -0.035 0.000 1.179 86 D HN 0.020 nan 8.370 nan 0.000 0.456 87 I N 3.683 124.293 120.570 0.066 0.000 2.347 87 I HA 0.106 4.288 4.170 0.019 0.000 0.294 87 I C 0.296 176.500 176.117 0.145 0.000 1.090 87 I CA -0.041 61.310 61.300 0.086 0.000 1.314 87 I CB 0.036 38.080 38.000 0.072 0.000 1.423 87 I HN 0.167 nan 8.210 nan 0.000 0.503 88 I N 6.203 126.873 120.570 0.166 0.000 2.395 88 I HA 0.226 4.407 4.170 0.019 0.000 0.289 88 I C 0.012 176.245 176.117 0.193 0.000 1.023 88 I CA 0.027 61.487 61.300 0.268 0.000 1.350 88 I CB 0.830 38.990 38.000 0.267 0.000 1.409 88 I HN 0.498 nan 8.210 nan 0.000 0.507 89 T N 7.268 121.903 114.554 0.134 0.000 2.847 89 T HA 0.520 4.881 4.350 0.019 0.000 0.291 89 T C -0.297 174.360 174.700 -0.071 0.000 0.998 89 T CA -0.590 61.518 62.100 0.014 0.000 0.967 89 T CB 0.973 69.824 68.868 -0.030 0.000 0.954 89 T HN 0.255 nan 8.240 nan 0.000 0.441 90 L N 2.986 124.127 121.223 -0.138 0.000 2.307 90 L HA 0.696 5.047 4.340 0.019 0.000 0.282 90 L C 0.545 177.124 176.870 -0.485 0.000 1.051 90 L CA -0.755 53.961 54.840 -0.207 0.000 0.804 90 L CB 0.915 42.939 42.059 -0.057 0.000 1.197 90 L HN 0.400 nan 8.230 nan 0.000 0.431 91 R N 2.512 122.812 120.500 -0.333 0.000 2.631 91 R HA 0.669 5.020 4.340 0.019 0.000 0.289 91 R C -1.311 174.908 176.300 -0.134 0.000 1.303 91 R CA -0.261 55.621 56.100 -0.364 0.000 0.989 91 R CB 1.620 31.761 30.300 -0.264 0.000 1.208 91 R HN 0.850 nan 8.270 nan 0.000 0.461 92 A N 2.880 125.716 122.820 0.027 0.000 2.311 92 A HA 0.591 4.922 4.320 0.019 0.000 0.334 92 A C -0.393 177.230 177.584 0.064 0.000 1.139 92 A CA -0.699 51.406 52.037 0.113 0.000 0.830 92 A CB 1.107 20.247 19.000 0.233 0.000 1.234 92 A HN 0.594 nan 8.150 nan 0.000 0.483 93 E N -0.050 120.168 120.200 0.031 0.000 2.292 93 E HA 0.171 4.533 4.350 0.019 0.000 0.258 93 E C -0.244 176.374 176.600 0.030 0.000 1.115 93 E CA -0.489 55.922 56.400 0.018 0.000 0.929 93 E CB 0.651 30.350 29.700 -0.002 0.000 1.161 93 E HN 0.602 nan 8.360 nan 0.000 0.453 94 D N 0.163 120.574 120.400 0.019 0.000 2.317 94 D HA -0.040 4.612 4.640 0.019 0.000 0.211 94 D C -0.019 176.287 176.300 0.010 0.000 0.966 94 D CA 0.618 54.629 54.000 0.018 0.000 0.876 94 D CB 0.208 41.017 40.800 0.015 0.000 0.927 94 D HN 0.260 nan 8.370 nan 0.000 0.519 95 N N 0.913 119.616 118.700 0.006 0.000 2.535 95 N HA 0.226 4.978 4.740 0.019 0.000 0.294 95 N C -0.296 175.215 175.510 0.002 0.000 1.408 95 N CA -0.153 52.899 53.050 0.003 0.000 0.927 95 N CB 1.074 39.562 38.487 0.001 0.000 1.276 95 N HN -0.080 nan 8.380 nan 0.000 0.505 96 A N 0.734 123.556 122.820 0.005 0.000 2.491 96 A HA -0.004 4.327 4.320 0.019 0.000 0.261 96 A C 1.106 178.690 177.584 -0.000 0.000 1.101 96 A CA -0.043 51.995 52.037 0.003 0.000 0.772 96 A CB 0.348 19.353 19.000 0.009 0.000 1.043 96 A HN 0.302 nan 8.150 nan 0.000 0.501 97 D N 1.832 122.230 120.400 -0.003 0.000 2.301 97 D HA -0.033 4.619 4.640 0.019 0.000 0.206 97 D C 0.662 176.959 176.300 -0.006 0.000 0.979 97 D CA 1.628 55.627 54.000 -0.003 0.000 0.874 97 D CB 0.484 41.282 40.800 -0.003 0.000 0.968 97 D HN 0.667 nan 8.370 nan 0.000 0.510 98 T N -1.340 113.207 114.554 -0.011 0.000 2.858 98 T HA 0.583 4.944 4.350 0.019 0.000 0.285 98 T C -0.724 173.962 174.700 -0.023 0.000 1.052 98 T CA -0.964 61.126 62.100 -0.018 0.000 1.009 98 T CB 2.302 71.158 68.868 -0.019 0.000 1.241 98 T HN -0.007 nan 8.240 nan 0.000 0.542 99 L N 0.924 122.126 121.223 -0.036 0.000 2.439 99 L HA 0.812 5.164 4.340 0.019 0.000 0.270 99 L C -0.304 176.529 176.870 -0.062 0.000 0.972 99 L CA -0.671 54.142 54.840 -0.046 0.000 0.836 99 L CB 1.182 43.197 42.059 -0.075 0.000 1.255 99 L HN 1.127 nan 8.230 nan 0.000 0.404 100 A N 5.065 127.843 122.820 -0.070 0.000 2.322 100 A HA 0.756 5.087 4.320 0.019 0.000 0.269 100 A C -0.939 176.567 177.584 -0.129 0.000 1.094 100 A CA -0.291 51.688 52.037 -0.096 0.000 0.807 100 A CB 0.522 19.460 19.000 -0.103 0.000 1.047 100 A HN 0.742 nan 8.150 nan 0.000 0.487 101 L N 2.113 123.233 121.223 -0.172 0.000 2.504 101 L HA 0.335 4.686 4.340 0.019 0.000 0.265 101 L C -1.057 175.548 176.870 -0.442 0.000 0.975 101 L CA -0.257 54.413 54.840 -0.283 0.000 0.864 101 L CB 2.104 43.959 42.059 -0.340 0.000 1.212 101 L HN 0.438 nan 8.230 nan 0.000 0.416 102 V N 3.631 123.378 119.914 -0.279 0.000 2.333 102 V HA 0.365 4.497 4.120 0.019 0.000 0.274 102 V C -0.466 175.628 176.094 -0.000 0.000 1.028 102 V CA -0.335 61.856 62.300 -0.182 0.000 0.851 102 V CB 0.714 32.487 31.823 -0.084 0.000 1.000 102 V HN 0.319 nan 8.190 nan 0.000 0.456 103 F N 2.993 122.996 119.950 0.089 0.000 2.350 103 F HA 0.468 5.006 4.527 0.018 0.000 0.365 103 F C 0.590 176.422 175.800 0.053 0.000 1.122 103 F CA -1.267 56.780 58.000 0.078 0.000 1.139 103 F CB 0.764 39.835 39.000 0.119 0.000 1.220 103 F HN 0.497 nan 8.300 nan 0.000 0.499 104 E N 2.190 122.522 120.200 0.220 0.000 2.113 104 E HA 0.638 5.000 4.350 0.019 0.000 0.273 104 E C -0.549 176.107 176.600 0.093 0.000 0.924 104 E CA -0.739 55.734 56.400 0.121 0.000 0.764 104 E CB 1.376 31.124 29.700 0.080 0.000 1.104 104 E HN 0.698 nan 8.360 nan 0.000 0.406 105 A N 5.543 128.408 122.820 0.075 0.000 2.483 105 A HA 0.175 4.507 4.320 0.019 0.000 0.238 105 A C -1.728 175.879 177.584 0.037 0.000 1.070 105 A CA -0.991 51.075 52.037 0.049 0.000 0.770 105 A CB 0.010 19.035 19.000 0.042 0.000 1.008 105 A HN 0.580 nan 8.150 nan 0.000 0.497 106 P HA -0.215 nan 4.420 nan 0.000 0.214 106 P C 1.053 178.365 177.300 0.021 0.000 1.169 106 P CA 1.909 65.023 63.100 0.023 0.000 0.908 106 P CB -0.109 31.601 31.700 0.017 0.000 0.791 107 N N -0.676 118.035 118.700 0.018 0.000 2.521 107 N HA -0.112 4.640 4.740 0.019 0.000 0.188 107 N C 0.612 176.132 175.510 0.016 0.000 1.146 107 N CA 0.541 53.600 53.050 0.015 0.000 0.893 107 N CB -0.639 37.855 38.487 0.013 0.000 0.975 107 N HN 0.195 nan 8.380 nan 0.000 0.451 108 Q N -0.906 118.906 119.800 0.021 0.000 2.493 108 Q HA -0.236 4.115 4.340 0.019 0.000 0.260 108 Q C 0.592 176.603 176.000 0.017 0.000 0.905 108 Q CA 1.159 56.974 55.803 0.020 0.000 1.140 108 Q CB -1.344 27.403 28.738 0.015 0.000 1.435 108 Q HN 0.670 nan 8.270 nan 0.000 0.581 109 E N 0.648 120.859 120.200 0.018 0.000 2.042 109 E HA 0.015 4.376 4.350 0.019 0.000 0.189 109 E C 0.266 176.878 176.600 0.019 0.000 0.974 109 E CA 0.370 56.779 56.400 0.015 0.000 0.806 109 E CB 0.294 30.002 29.700 0.014 0.000 0.769 109 E HN 0.153 nan 8.360 nan 0.000 0.451 110 K N 1.496 121.913 120.400 0.029 0.000 2.231 110 K HA 0.209 4.540 4.320 0.019 0.000 0.275 110 K C -1.521 175.112 176.600 0.055 0.000 1.105 110 K CA -0.275 56.036 56.287 0.040 0.000 0.931 110 K CB 1.007 33.537 32.500 0.049 0.000 1.296 110 K HN -0.027 nan 8.250 nan 0.000 0.446 111 V N 3.379 123.317 119.914 0.039 0.000 2.347 111 V HA 0.213 4.344 4.120 0.019 0.000 0.280 111 V C -0.383 175.725 176.094 0.024 0.000 1.021 111 V CA -0.677 61.647 62.300 0.040 0.000 0.847 111 V CB 1.482 33.312 31.823 0.011 0.000 0.990 111 V HN 0.646 nan 8.190 nan 0.000 0.444 112 S N 3.523 119.264 115.700 0.069 0.000 2.451 112 S HA 0.487 4.968 4.470 0.019 0.000 0.301 112 S C -0.609 173.921 174.600 -0.116 0.000 1.116 112 S CA -0.637 57.568 58.200 0.009 0.000 1.093 112 S CB 1.587 64.948 63.200 0.268 0.000 1.017 112 S HN 0.785 nan 8.310 nan 0.000 0.482 113 D N 2.007 122.241 120.400 -0.276 0.000 2.420 113 D HA 0.295 4.947 4.640 0.019 0.000 0.255 113 D C -1.355 174.730 176.300 -0.358 0.000 1.185 113 D CA -0.278 53.566 54.000 -0.260 0.000 0.904 113 D CB 0.430 41.121 40.800 -0.181 0.000 1.102 113 D HN 0.401 nan 8.370 nan 0.000 0.534 114 Y N 0.990 121.113 120.300 -0.294 0.000 2.403 114 Y HA 0.395 4.956 4.550 0.018 0.000 0.323 114 Y C 0.714 176.506 175.900 -0.181 0.000 1.226 114 Y CA -0.614 57.350 58.100 -0.226 0.000 1.235 114 Y CB 1.474 39.767 38.460 -0.278 0.000 1.248 114 Y HN 0.216 nan 8.280 nan 0.000 0.489 115 E N 2.839 123.064 120.200 0.041 0.000 2.283 115 E HA 0.328 4.689 4.350 0.019 0.000 0.258 115 E C -1.520 175.086 176.600 0.010 0.000 0.893 115 E CA -0.559 55.837 56.400 -0.008 0.000 0.798 115 E CB 1.061 30.742 29.700 -0.032 0.000 1.242 115 E HN 0.608 nan 8.360 nan 0.000 0.414 116 M N 3.867 123.461 119.600 -0.010 0.000 2.227 116 M HA 0.429 4.920 4.480 0.019 0.000 0.335 116 M C -1.114 175.176 176.300 -0.015 0.000 1.053 116 M CA -0.767 54.528 55.300 -0.009 0.000 0.973 116 M CB 0.934 33.519 32.600 -0.026 0.000 1.623 116 M HN 0.257 nan 8.290 nan 0.000 0.434 117 K N 4.079 124.476 120.400 -0.004 0.000 2.368 117 K HA 0.391 4.722 4.320 0.019 0.000 0.282 117 K C -0.705 175.894 176.600 -0.002 0.000 1.035 117 K CA -0.019 56.266 56.287 -0.003 0.000 0.973 117 K CB 0.651 33.153 32.500 0.003 0.000 0.957 117 K HN 0.596 nan 8.250 nan 0.000 0.474 118 L N 3.226 124.448 121.223 -0.003 0.000 2.490 118 L HA 0.528 4.880 4.340 0.019 0.000 0.245 118 L C 0.268 177.147 176.870 0.015 0.000 1.185 118 L CA -0.816 54.027 54.840 0.005 0.000 0.813 118 L CB 0.368 42.428 42.059 0.002 0.000 1.233 118 L HN 0.642 nan 8.230 nan 0.000 0.489 119 M N -1.777 117.838 119.600 0.025 0.000 2.520 119 M HA 0.500 4.991 4.480 0.019 0.000 0.283 119 M C -1.564 174.754 176.300 0.031 0.000 1.237 119 M CA -0.853 54.463 55.300 0.027 0.000 0.885 119 M CB 1.993 34.612 32.600 0.031 0.000 1.727 119 M HN 0.141 nan 8.290 nan 0.000 0.468 120 D N 2.067 122.482 120.400 0.026 0.000 2.350 120 D HA 0.505 5.156 4.640 0.019 0.000 0.249 120 D C -1.331 174.987 176.300 0.030 0.000 1.119 120 D CA 0.184 54.199 54.000 0.026 0.000 0.886 120 D CB 0.972 41.784 40.800 0.020 0.000 1.195 120 D HN 0.588 nan 8.370 nan 0.000 0.437 121 L N 2.739 123.982 121.223 0.032 0.000 2.362 121 L HA 0.238 4.589 4.340 0.019 0.000 0.275 121 L C 0.389 177.277 176.870 0.030 0.000 0.998 121 L CA -0.668 54.193 54.840 0.035 0.000 0.820 121 L CB 2.076 44.160 42.059 0.043 0.000 1.270 121 L HN 0.282 nan 8.230 nan 0.000 0.415 122 D N 3.131 123.550 120.400 0.031 0.000 2.845 122 D HA 0.063 4.715 4.640 0.019 0.000 0.235 122 D C -0.413 175.906 176.300 0.031 0.000 1.158 122 D CA 0.044 54.061 54.000 0.028 0.000 0.990 122 D CB 0.717 41.533 40.800 0.028 0.000 1.094 122 D HN 0.086 nan 8.370 nan 0.000 0.486 123 V N 1.742 121.672 119.914 0.027 0.000 2.649 123 V HA 0.105 4.237 4.120 0.019 0.000 0.292 123 V C 0.057 176.163 176.094 0.019 0.000 1.055 123 V CA -0.344 61.971 62.300 0.024 0.000 1.023 123 V CB 1.668 33.501 31.823 0.016 0.000 0.992 123 V HN 0.281 nan 8.190 nan 0.000 0.480 124 E N 5.334 125.545 120.200 0.019 0.000 2.081 124 E HA 0.292 4.654 4.350 0.019 0.000 0.276 124 E C -0.888 175.700 176.600 -0.019 0.000 0.950 124 E CA -0.746 55.660 56.400 0.010 0.000 0.776 124 E CB 0.946 30.667 29.700 0.035 0.000 1.094 124 E HN 0.642 nan 8.360 nan 0.000 0.402 125 Q N 3.349 123.137 119.800 -0.021 0.000 2.259 125 Q HA 0.373 4.725 4.340 0.019 0.000 0.249 125 Q C -0.449 175.522 176.000 -0.048 0.000 0.914 125 Q CA -0.320 55.461 55.803 -0.035 0.000 0.904 125 Q CB 1.535 30.257 28.738 -0.027 0.000 1.213 125 Q HN 0.618 nan 8.270 nan 0.000 0.428 126 L N 1.050 122.233 121.223 -0.067 0.000 2.349 126 L HA 0.504 4.856 4.340 0.019 0.000 0.278 126 L C 0.164 176.981 176.870 -0.088 0.000 0.996 126 L CA -0.732 54.057 54.840 -0.085 0.000 0.825 126 L CB 2.068 44.056 42.059 -0.119 0.000 1.243 126 L HN 0.651 nan 8.230 nan 0.000 0.412 127 G N 4.823 113.577 108.800 -0.077 0.000 2.504 127 G HA2 0.547 4.519 3.960 0.019 0.000 0.326 127 G HA3 0.547 4.519 3.960 0.019 0.000 0.326 127 G C -0.492 174.354 174.900 -0.090 0.000 1.073 127 G CA -0.299 44.758 45.100 -0.071 0.000 1.030 127 G HN 0.440 nan 8.290 nan 0.000 0.448 128 I N 4.371 124.868 120.570 -0.121 0.000 2.325 128 I HA 0.278 4.460 4.170 0.019 0.000 0.291 128 I C -1.413 174.661 176.117 -0.072 0.000 1.019 128 I CA -1.646 59.567 61.300 -0.145 0.000 1.302 128 I CB 1.271 39.084 38.000 -0.311 0.000 1.401 128 I HN 0.316 nan 8.210 nan 0.000 0.485 129 P HA 0.275 nan 4.420 nan 0.000 0.276 129 P C -0.656 176.632 177.300 -0.020 0.000 1.244 129 P CA -0.656 62.424 63.100 -0.034 0.000 0.801 129 P CB 0.733 32.409 31.700 -0.040 0.000 1.006 130 E N 0.809 120.996 120.200 -0.021 0.000 2.344 130 E HA 0.125 4.487 4.350 0.019 0.000 0.270 130 E C -0.255 176.289 176.600 -0.092 0.000 1.021 130 E CA 0.100 56.485 56.400 -0.026 0.000 0.887 130 E CB 0.489 30.175 29.700 -0.023 0.000 0.997 130 E HN 0.352 nan 8.360 nan 0.000 0.429 131 Q N 1.861 121.551 119.800 -0.185 0.000 2.394 131 Q HA 0.281 4.633 4.340 0.019 0.000 0.273 131 Q C -0.911 174.758 176.000 -0.551 0.000 1.089 131 Q CA -0.734 54.843 55.803 -0.376 0.000 0.812 131 Q CB 2.399 30.845 28.738 -0.488 0.000 1.353 131 Q HN 0.401 nan 8.270 nan 0.000 0.438 132 E N 1.785 121.749 120.200 -0.394 0.000 2.167 132 E HA 0.189 4.550 4.350 0.019 0.000 0.284 132 E C -1.158 175.256 176.600 -0.310 0.000 1.016 132 E CA -0.156 56.076 56.400 -0.280 0.000 0.817 132 E CB 0.765 30.390 29.700 -0.125 0.000 1.080 132 E HN 0.435 nan 8.360 nan 0.000 0.397 133 Y N 0.586 120.879 120.300 -0.012 0.000 2.376 133 Y HA 0.057 4.618 4.550 0.018 0.000 0.325 133 Y C 1.691 177.584 175.900 -0.010 0.000 1.199 133 Y CA -0.353 57.743 58.100 -0.008 0.000 1.206 133 Y CB 1.350 39.800 38.460 -0.017 0.000 1.229 133 Y HN 0.445 nan 8.280 nan 0.000 0.480 134 S N -0.350 115.447 115.700 0.161 0.000 2.406 134 S HA -0.027 4.455 4.470 0.019 0.000 0.228 134 S C -0.010 174.628 174.600 0.063 0.000 1.020 134 S CA 0.627 58.876 58.200 0.082 0.000 0.965 134 S CB -0.057 63.182 63.200 0.066 0.000 0.798 134 S HN 0.579 nan 8.310 nan 0.000 0.488 135 C N 1.378 120.721 119.300 0.071 0.000 2.535 135 C HA 0.649 5.120 4.460 0.019 0.000 0.319 135 C C -0.502 174.479 174.990 -0.015 0.000 1.171 135 C CA -0.876 58.153 59.018 0.018 0.000 1.394 135 C CB 1.418 29.159 27.740 0.000 0.000 1.990 135 C HN 0.137 nan 8.230 nan 0.000 0.466 136 V N 4.389 124.282 119.914 -0.034 0.000 2.325 136 V HA 0.357 4.489 4.120 0.019 0.000 0.280 136 V C -0.219 175.823 176.094 -0.087 0.000 1.016 136 V CA -0.395 61.856 62.300 -0.081 0.000 0.818 136 V CB 1.255 33.040 31.823 -0.063 0.000 1.019 136 V HN 0.678 nan 8.190 nan 0.000 0.434 137 V N 4.549 124.395 119.914 -0.114 0.000 2.432 137 V HA 0.414 4.545 4.120 0.019 0.000 0.275 137 V C 0.299 176.319 176.094 -0.123 0.000 1.043 137 V CA -0.598 61.643 62.300 -0.098 0.000 0.925 137 V CB 1.455 33.228 31.823 -0.084 0.000 0.985 137 V HN 0.758 nan 8.190 nan 0.000 0.466 138 K N 6.834 127.182 120.400 -0.087 0.000 2.235 138 K HA 0.767 5.099 4.320 0.019 0.000 0.266 138 K C -0.995 175.570 176.600 -0.058 0.000 0.980 138 K CA -0.440 55.793 56.287 -0.090 0.000 0.849 138 K CB 1.344 33.803 32.500 -0.069 0.000 1.098 138 K HN 0.867 nan 8.250 nan 0.000 0.445 139 M N 2.336 121.896 119.600 -0.068 0.000 2.520 139 M HA 0.434 4.926 4.480 0.019 0.000 0.280 139 M C -2.750 173.547 176.300 -0.005 0.000 1.232 139 M CA -2.364 52.926 55.300 -0.017 0.000 0.892 139 M CB 1.750 34.360 32.600 0.016 0.000 1.728 139 M HN 0.189 nan 8.290 nan 0.000 0.475 140 P HA 0.047 nan 4.420 nan 0.000 0.265 140 P C 0.377 177.731 177.300 0.090 0.000 1.187 140 P CA 0.102 63.232 63.100 0.049 0.000 0.766 140 P CB 0.635 32.363 31.700 0.047 0.000 0.820 141 S N 1.866 117.635 115.700 0.116 0.000 2.402 141 S HA -0.090 4.392 4.470 0.019 0.000 0.229 141 S C 2.110 176.820 174.600 0.184 0.000 1.021 141 S CA 1.193 59.519 58.200 0.210 0.000 0.974 141 S CB -1.401 61.954 63.200 0.258 0.000 0.800 141 S HN 0.545 nan 8.310 nan 0.000 0.484 142 G N 1.026 109.890 108.800 0.107 0.000 2.484 142 G HA2 -0.063 3.908 3.960 0.019 0.000 0.218 142 G HA3 -0.063 3.908 3.960 0.019 0.000 0.218 142 G C 1.354 176.282 174.900 0.047 0.000 1.130 142 G CA 0.689 45.827 45.100 0.063 0.000 0.784 142 G HN 0.575 nan 8.290 nan 0.000 0.543 143 E N -0.088 120.153 120.200 0.070 0.000 2.072 143 E HA -0.043 4.319 4.350 0.019 0.000 0.190 143 E C 1.873 178.506 176.600 0.055 0.000 0.982 143 E CA 0.476 56.907 56.400 0.053 0.000 0.803 143 E CB -0.389 29.352 29.700 0.068 0.000 0.755 143 E HN 0.279 nan 8.360 nan 0.000 0.453 144 F N 0.470 120.385 119.950 -0.058 0.000 2.325 144 F HA 0.111 4.649 4.527 0.019 0.000 0.299 144 F C 1.895 177.632 175.800 -0.105 0.000 1.090 144 F CA 1.146 59.081 58.000 -0.108 0.000 1.392 144 F CB -0.493 38.479 39.000 -0.046 0.000 1.053 144 F HN 0.116 nan 8.300 nan 0.000 0.521 145 A N 0.120 122.892 122.820 -0.080 0.000 1.930 145 A HA -0.153 4.178 4.320 0.019 0.000 0.217 145 A C 2.232 179.678 177.584 -0.229 0.000 1.175 145 A CA 1.599 53.535 52.037 -0.169 0.000 0.627 145 A CB -0.612 18.361 19.000 -0.046 0.000 0.815 145 A HN 0.353 nan 8.150 nan 0.000 0.443 146 R N -0.031 120.365 120.500 -0.173 0.000 2.073 146 R HA 0.091 4.443 4.340 0.019 0.000 0.229 146 R C 1.758 177.914 176.300 -0.239 0.000 1.120 146 R CA 1.392 57.389 56.100 -0.171 0.000 0.967 146 R CB -0.596 29.642 30.300 -0.104 0.000 0.862 146 R HN 0.524 nan 8.270 nan 0.000 0.436 147 I N -0.504 119.887 120.570 -0.297 0.000 2.226 147 I HA -0.362 3.819 4.170 0.019 0.000 0.245 147 I C 2.050 177.907 176.117 -0.433 0.000 1.100 147 I CA 1.180 62.256 61.300 -0.373 0.000 1.374 147 I CB -0.199 37.480 38.000 -0.535 0.000 1.057 147 I HN 0.271 nan 8.210 nan 0.000 0.413 148 C N -0.004 118.960 119.300 -0.560 0.000 2.450 148 C HA -0.082 4.389 4.460 0.019 0.000 0.279 148 C C 2.897 177.662 174.990 -0.376 0.000 1.335 148 C CA 0.514 59.227 59.018 -0.509 0.000 1.749 148 C CB -1.079 26.268 27.740 -0.656 0.000 1.963 148 C HN 0.410 nan 8.230 nan 0.000 0.501 149 R N 0.767 121.053 120.500 -0.357 0.000 2.119 149 R HA -0.075 4.276 4.340 0.019 0.000 0.222 149 R C 1.385 177.408 176.300 -0.461 0.000 1.088 149 R CA 1.315 57.199 56.100 -0.359 0.000 0.984 149 R CB -0.290 29.837 30.300 -0.287 0.000 0.884 149 R HN 0.493 nan 8.270 nan 0.000 0.447 150 D N 0.408 120.598 120.400 -0.351 0.000 2.162 150 D HA -0.066 4.585 4.640 0.019 0.000 0.203 150 D C 1.842 178.005 176.300 -0.229 0.000 0.967 150 D CA 0.719 54.539 54.000 -0.301 0.000 0.840 150 D CB 0.029 40.724 40.800 -0.176 0.000 0.972 150 D HN 0.207 nan 8.370 nan 0.000 0.482 151 L N 0.350 121.454 121.223 -0.198 0.000 2.395 151 L HA -0.008 4.344 4.340 0.019 0.000 0.218 151 L C 2.182 178.988 176.870 -0.106 0.000 1.130 151 L CA 0.328 55.099 54.840 -0.115 0.000 0.826 151 L CB -0.076 41.927 42.059 -0.092 0.000 0.941 151 L HN -0.087 nan 8.230 nan 0.000 0.451 152 S N -1.036 114.554 115.700 -0.183 0.000 2.399 152 S HA -0.151 4.331 4.470 0.019 0.000 0.231 152 S C 1.768 176.380 174.600 0.020 0.000 1.022 152 S CA 0.913 59.036 58.200 -0.129 0.000 0.983 152 S CB -0.211 62.867 63.200 -0.202 0.000 0.803 152 S HN 0.480 nan 8.310 nan 0.000 0.480 153 H N 0.645 119.672 119.070 -0.072 0.000 2.502 153 H HA 0.161 4.729 4.556 0.019 0.000 0.283 153 H C 1.836 177.139 175.328 -0.041 0.000 1.015 153 H CA 0.382 56.397 56.048 -0.055 0.000 1.298 153 H CB -0.143 29.589 29.762 -0.051 0.000 1.411 153 H HN 0.325 nan 8.280 nan 0.000 0.556 154 I N -0.786 119.829 120.570 0.075 0.000 2.315 154 I HA 0.108 4.290 4.170 0.019 0.000 0.233 154 I C 1.503 177.633 176.117 0.022 0.000 1.067 154 I CA 1.039 62.361 61.300 0.037 0.000 1.376 154 I CB -0.915 37.097 38.000 0.020 0.000 1.143 154 I HN 0.179 nan 8.210 nan 0.000 0.421 155 G N -0.624 108.183 108.800 0.011 0.000 3.015 155 G HA2 0.338 4.310 3.960 0.019 0.000 0.281 155 G HA3 0.338 4.310 3.960 0.019 0.000 0.281 155 G C -0.555 174.343 174.900 -0.003 0.000 1.386 155 G CA -0.142 44.962 45.100 0.007 0.000 0.959 155 G HN 0.059 nan 8.290 nan 0.000 0.522 156 D N -0.564 119.836 120.400 -0.000 0.000 2.327 156 D HA 0.367 5.018 4.640 0.019 0.000 0.205 156 D C 1.140 177.444 176.300 0.006 0.000 0.989 156 D CA 0.916 54.911 54.000 -0.007 0.000 0.873 156 D CB 0.659 41.458 40.800 -0.001 0.000 0.955 156 D HN 0.544 nan 8.370 nan 0.000 0.515 157 A N -0.029 122.804 122.820 0.022 0.000 2.413 157 A HA 0.659 4.991 4.320 0.019 0.000 0.307 157 A C -1.167 176.454 177.584 0.061 0.000 1.087 157 A CA -0.650 51.415 52.037 0.048 0.000 0.750 157 A CB 2.009 21.033 19.000 0.041 0.000 1.296 157 A HN -0.040 nan 8.150 nan 0.000 0.423 158 V N 2.402 122.382 119.914 0.110 0.000 2.448 158 V HA 0.596 4.728 4.120 0.019 0.000 0.295 158 V C -0.904 175.291 176.094 0.168 0.000 1.025 158 V CA -0.463 61.928 62.300 0.151 0.000 0.859 158 V CB 1.627 33.573 31.823 0.205 0.000 0.988 158 V HN 0.732 nan 8.190 nan 0.000 0.431 159 V N 8.619 128.609 119.914 0.127 0.000 2.353 159 V HA 0.416 4.547 4.120 0.019 0.000 0.264 159 V C 0.253 176.406 176.094 0.098 0.000 1.049 159 V CA -0.192 62.157 62.300 0.080 0.000 0.896 159 V CB 0.735 32.577 31.823 0.033 0.000 1.025 159 V HN 0.701 nan 8.190 nan 0.000 0.475 160 I N 4.522 125.166 120.570 0.122 0.000 2.297 160 I HA 0.338 4.519 4.170 0.019 0.000 0.291 160 I C 0.315 176.405 176.117 -0.044 0.000 1.033 160 I CA 0.308 61.620 61.300 0.020 0.000 1.253 160 I CB 1.072 39.179 38.000 0.180 0.000 1.396 160 I HN 0.538 nan 8.210 nan 0.000 0.476 161 S N 5.032 120.654 115.700 -0.131 0.000 2.501 161 S HA 0.530 5.012 4.470 0.019 0.000 0.301 161 S C -0.722 173.802 174.600 -0.127 0.000 1.096 161 S CA -0.640 57.504 58.200 -0.093 0.000 1.063 161 S CB 2.031 65.191 63.200 -0.067 0.000 1.042 161 S HN 0.656 nan 8.310 nan 0.000 0.494 162 C N 1.901 121.155 119.300 -0.077 0.000 2.634 162 C HA 0.960 5.431 4.460 0.019 0.000 0.313 162 C C 0.433 175.397 174.990 -0.044 0.000 1.198 162 C CA 0.079 59.053 59.018 -0.073 0.000 1.605 162 C CB 0.697 28.404 27.740 -0.056 0.000 2.196 162 C HN 1.134 nan 8.230 nan 0.000 0.486 163 A N 3.040 125.835 122.820 -0.041 0.000 4.208 163 A HA 0.680 5.011 4.320 0.019 0.000 0.243 163 A C 0.336 177.908 177.584 -0.021 0.000 0.946 163 A CA -0.017 52.004 52.037 -0.026 0.000 0.652 163 A CB 0.393 19.379 19.000 -0.024 0.000 1.617 163 A HN 0.710 nan 8.150 nan 0.000 0.824 164 K N -0.449 119.942 120.400 -0.016 0.000 2.276 164 K HA 0.095 4.427 4.320 0.019 0.000 0.198 164 K C 0.729 177.322 176.600 -0.012 0.000 1.052 164 K CA 1.755 58.034 56.287 -0.013 0.000 0.984 164 K CB -0.146 32.348 32.500 -0.009 0.000 0.836 164 K HN 0.569 nan 8.250 nan 0.000 0.490 165 D N -0.043 120.349 120.400 -0.012 0.000 2.078 165 D HA 0.067 4.719 4.640 0.019 0.000 0.193 165 D C 1.073 177.366 176.300 -0.011 0.000 0.990 165 D CA 1.618 55.613 54.000 -0.009 0.000 0.827 165 D CB -0.063 40.732 40.800 -0.008 0.000 0.975 165 D HN 0.380 nan 8.370 nan 0.000 0.451 166 G N -1.489 107.299 108.800 -0.019 0.000 2.427 166 G HA2 0.391 4.362 3.960 0.019 0.000 0.306 166 G HA3 0.391 4.362 3.960 0.019 0.000 0.306 166 G C -1.971 172.898 174.900 -0.052 0.000 1.280 166 G CA -0.236 44.850 45.100 -0.023 0.000 0.837 166 G HN 0.259 nan 8.290 nan 0.000 0.482 167 V N -0.065 119.806 119.914 -0.071 0.000 2.513 167 V HA 0.856 4.988 4.120 0.019 0.000 0.299 167 V C -0.440 175.518 176.094 -0.227 0.000 1.035 167 V CA -0.728 61.464 62.300 -0.180 0.000 0.889 167 V CB 1.411 33.089 31.823 -0.242 0.000 0.988 167 V HN 0.900 nan 8.190 nan 0.000 0.440 168 K N 5.861 126.084 120.400 -0.294 0.000 2.323 168 K HA 0.554 4.886 4.320 0.019 0.000 0.259 168 K C -1.710 174.703 176.600 -0.313 0.000 0.947 168 K CA -0.538 55.632 56.287 -0.194 0.000 0.819 168 K CB 1.266 33.722 32.500 -0.073 0.000 1.109 168 K HN 0.603 nan 8.250 nan 0.000 0.429 169 F N 1.716 121.698 119.950 0.055 0.000 2.421 169 F HA 0.381 4.920 4.527 0.019 0.000 0.337 169 F C 0.064 175.887 175.800 0.039 0.000 1.105 169 F CA -0.424 57.612 58.000 0.061 0.000 1.049 169 F CB 2.082 41.122 39.000 0.067 0.000 1.139 169 F HN 0.353 nan 8.300 nan 0.000 0.479 170 S N 1.606 117.425 115.700 0.198 0.000 2.536 170 S HA 0.920 5.402 4.470 0.019 0.000 0.287 170 S C -0.963 173.696 174.600 0.098 0.000 1.101 170 S CA -0.863 57.406 58.200 0.114 0.000 0.950 170 S CB 1.969 65.208 63.200 0.065 0.000 1.056 170 S HN 0.823 nan 8.310 nan 0.000 0.481 171 A N 1.610 124.469 122.820 0.066 0.000 2.549 171 A HA 0.894 5.226 4.320 0.019 0.000 0.297 171 A C -0.943 176.659 177.584 0.031 0.000 1.061 171 A CA -0.759 51.305 52.037 0.045 0.000 0.690 171 A CB 1.655 20.675 19.000 0.034 0.000 1.287 171 A HN 0.653 nan 8.150 nan 0.000 0.402 172 S N -0.293 115.421 115.700 0.023 0.000 2.548 172 S HA 0.862 5.344 4.470 0.019 0.000 0.276 172 S C 0.223 174.831 174.600 0.013 0.000 1.129 172 S CA -0.002 58.208 58.200 0.017 0.000 0.931 172 S CB 1.855 65.064 63.200 0.015 0.000 1.068 172 S HN 1.726 nan 8.310 nan 0.000 0.480 173 G N 1.292 110.099 108.800 0.011 0.000 3.000 173 G HA2 0.461 4.433 3.960 0.019 0.000 0.170 173 G HA3 0.461 4.433 3.960 0.019 0.000 0.170 173 G C 0.153 175.057 174.900 0.005 0.000 1.160 173 G CA -0.245 44.860 45.100 0.008 0.000 0.945 173 G HN 0.528 nan 8.290 nan 0.000 0.593 174 E N -0.352 119.850 120.200 0.003 0.000 2.057 174 E HA 0.045 4.407 4.350 0.019 0.000 0.190 174 E C 2.454 179.053 176.600 -0.001 0.000 0.969 174 E CA 1.253 57.653 56.400 -0.001 0.000 0.812 174 E CB -0.319 29.378 29.700 -0.005 0.000 0.777 174 E HN 0.362 nan 8.360 nan 0.000 0.455 175 L N -1.997 119.226 121.223 -0.000 0.000 2.610 175 L HA 0.454 4.806 4.340 0.019 0.000 0.232 175 L C 1.118 177.990 176.870 0.003 0.000 1.149 175 L CA 0.565 55.404 54.840 -0.001 0.000 0.872 175 L CB -0.174 41.884 42.059 -0.002 0.000 0.992 175 L HN 0.216 nan 8.230 nan 0.000 0.447 176 G N 0.357 109.160 108.800 0.006 0.000 2.292 176 G HA2 0.077 4.048 3.960 0.019 0.000 0.194 176 G HA3 0.077 4.048 3.960 0.019 0.000 0.194 176 G C -1.657 173.249 174.900 0.012 0.000 1.329 176 G CA -0.322 44.782 45.100 0.008 0.000 1.100 176 G HN 0.621 nan 8.290 nan 0.000 0.470 177 N N -1.071 117.637 118.700 0.014 0.000 2.610 177 N HA 0.740 5.492 4.740 0.019 0.000 0.264 177 N C -0.345 175.177 175.510 0.020 0.000 1.348 177 N CA -0.012 53.048 53.050 0.017 0.000 0.819 177 N CB 1.890 40.387 38.487 0.017 0.000 1.521 177 N HN 1.479 nan 8.380 nan 0.000 0.497 178 G N -0.364 108.451 108.800 0.025 0.000 2.660 178 G HA2 0.522 4.494 3.960 0.019 0.000 0.294 178 G HA3 0.522 4.494 3.960 0.019 0.000 0.294 178 G C -1.754 173.172 174.900 0.043 0.000 1.369 178 G CA -0.708 44.409 45.100 0.029 0.000 0.912 178 G HN 0.588 nan 8.290 nan 0.000 0.479 179 N N 0.147 118.875 118.700 0.047 0.000 2.295 179 N HA 0.429 5.180 4.740 0.019 0.000 0.293 179 N C -1.280 174.278 175.510 0.081 0.000 1.040 179 N CA -0.398 52.691 53.050 0.066 0.000 0.840 179 N CB 2.559 41.075 38.487 0.048 0.000 1.468 179 N HN 0.300 nan 8.380 nan 0.000 0.478 180 I N 2.136 122.787 120.570 0.134 0.000 2.405 180 I HA 0.198 4.379 4.170 0.019 0.000 0.280 180 I C 0.096 176.327 176.117 0.190 0.000 1.027 180 I CA -0.531 60.864 61.300 0.158 0.000 1.161 180 I CB 1.125 39.236 38.000 0.185 0.000 1.300 180 I HN 0.042 nan 8.210 nan 0.000 0.463 181 K N 6.927 127.394 120.400 0.111 0.000 2.262 181 K HA 0.434 4.766 4.320 0.019 0.000 0.282 181 K C -0.701 175.953 176.600 0.090 0.000 1.066 181 K CA -0.488 55.847 56.287 0.079 0.000 0.901 181 K CB 1.258 33.784 32.500 0.043 0.000 1.089 181 K HN 0.549 nan 8.250 nan 0.000 0.476 182 L N 2.925 124.209 121.223 0.102 0.000 2.255 182 L HA 0.213 4.565 4.340 0.019 0.000 0.289 182 L C 0.479 177.380 176.870 0.051 0.000 1.046 182 L CA -0.032 54.870 54.840 0.103 0.000 0.816 182 L CB 1.296 43.459 42.059 0.174 0.000 1.197 182 L HN 0.542 nan 8.230 nan 0.000 0.427 183 S N 2.110 117.835 115.700 0.042 0.000 2.786 183 S HA 0.396 4.877 4.470 0.019 0.000 0.307 183 S C -0.343 174.270 174.600 0.022 0.000 1.121 183 S CA -0.451 57.764 58.200 0.024 0.000 0.975 183 S CB 2.001 65.212 63.200 0.019 0.000 1.220 183 S HN 0.627 nan 8.310 nan 0.000 0.550 184 Q N 1.581 121.390 119.800 0.014 0.000 2.849 184 Q HA 0.313 4.664 4.340 0.019 0.000 0.289 184 Q C -0.503 175.503 176.000 0.010 0.000 1.012 184 Q CA -0.161 55.649 55.803 0.012 0.000 0.899 184 Q CB 0.684 29.426 28.738 0.007 0.000 1.235 184 Q HN 0.596 nan 8.270 nan 0.000 0.457 185 T N 0.047 114.608 114.554 0.012 0.000 2.855 185 T HA 0.081 4.443 4.350 0.019 0.000 0.314 185 T C -0.136 174.568 174.700 0.008 0.000 1.077 185 T CA 0.314 62.420 62.100 0.010 0.000 1.095 185 T CB 0.892 69.767 68.868 0.011 0.000 0.987 185 T HN 0.388 nan 8.240 nan 0.000 0.546 186 S N 3.610 119.314 115.700 0.006 0.000 2.488 186 S HA 0.369 4.851 4.470 0.019 0.000 0.310 186 S C 0.061 174.664 174.600 0.005 0.000 1.093 186 S CA -0.985 57.218 58.200 0.005 0.000 1.129 186 S CB -0.619 62.583 63.200 0.004 0.000 0.989 186 S HN 0.773 nan 8.310 nan 0.000 0.479 187 N N 2.154 120.857 118.700 0.006 0.000 3.061 187 N HA 0.506 5.258 4.740 0.019 0.000 0.346 187 N C -0.690 174.823 175.510 0.005 0.000 1.392 187 N CA -0.676 52.378 53.050 0.005 0.000 0.762 187 N CB 0.780 39.271 38.487 0.007 0.000 1.367 187 N HN 0.413 nan 8.380 nan 0.000 0.607 188 V N -1.820 118.096 119.914 0.005 0.000 2.439 188 V HA 0.609 4.740 4.120 0.019 0.000 0.277 188 V C -1.692 174.404 176.094 0.004 0.000 1.008 188 V CA -0.592 61.710 62.300 0.004 0.000 0.846 188 V CB 0.259 32.084 31.823 0.003 0.000 1.031 188 V HN 0.915 nan 8.190 nan 0.000 0.441 189 D N 4.574 124.976 120.400 0.004 0.000 3.561 189 D HA 0.504 5.156 4.640 0.019 0.000 0.302 189 D C -0.079 176.223 176.300 0.004 0.000 1.417 189 D CA -0.280 53.723 54.000 0.005 0.000 0.994 189 D CB 0.691 41.495 40.800 0.006 0.000 1.358 189 D HN 0.563 nan 8.370 nan 0.000 0.626 190 K N -0.863 119.539 120.400 0.005 0.000 1.932 190 K HA 0.307 4.639 4.320 0.019 0.000 0.262 190 K C -0.229 176.374 176.600 0.005 0.000 0.987 190 K CA -0.478 55.812 56.287 0.004 0.000 1.217 190 K CB -0.114 32.389 32.500 0.004 0.000 2.659 190 K HN 0.280 nan 8.250 nan 0.000 0.982 191 E N 1.590 121.793 120.200 0.005 0.000 1.842 191 E HA -0.004 4.357 4.350 0.019 0.000 0.278 191 E C -0.560 176.045 176.600 0.007 0.000 1.171 191 E CA 0.238 56.641 56.400 0.005 0.000 1.127 191 E CB 0.186 29.889 29.700 0.005 0.000 1.100 191 E HN 0.356 nan 8.360 nan 0.000 0.456 192 E N 2.065 122.270 120.200 0.008 0.000 2.583 192 E HA 0.067 4.428 4.350 0.019 0.000 0.213 192 E C -0.492 176.115 176.600 0.012 0.000 0.989 192 E CA -0.155 56.251 56.400 0.010 0.000 0.991 192 E CB 0.206 29.912 29.700 0.010 0.000 1.040 192 E HN 0.493 nan 8.360 nan 0.000 0.481 193 E N -1.508 118.698 120.200 0.009 0.000 9.187 193 E HA -0.209 4.152 4.350 0.019 0.000 0.441 193 E C 0.295 176.903 176.600 0.013 0.000 1.402 193 E CA 0.992 57.397 56.400 0.009 0.000 2.434 193 E CB -1.027 28.678 29.700 0.009 0.000 1.045 193 E HN 0.141 nan 8.360 nan 0.000 0.401 194 A N -0.657 122.171 122.820 0.012 0.000 1.770 194 A HA 0.654 4.985 4.320 0.019 0.000 0.169 194 A C -0.389 177.208 177.584 0.022 0.000 1.750 194 A CA 0.369 52.417 52.037 0.019 0.000 1.687 194 A CB 1.150 20.159 19.000 0.015 0.000 1.516 194 A HN 0.817 nan 8.150 nan 0.000 0.956 195 V N 1.296 121.219 119.914 0.015 0.000 4.752 195 V HA 0.225 4.356 4.120 0.019 0.000 0.321 195 V C -0.270 175.824 176.094 -0.000 0.000 1.055 195 V CA 0.199 62.507 62.300 0.013 0.000 1.683 195 V CB 0.493 32.339 31.823 0.038 0.000 0.508 195 V HN 0.844 nan 8.190 nan 0.000 0.468 196 T N 5.041 119.589 114.554 -0.010 0.000 2.918 196 T HA 0.645 5.006 4.350 0.019 0.000 0.302 196 T C -0.205 174.481 174.700 -0.024 0.000 1.045 196 T CA 0.056 62.147 62.100 -0.015 0.000 1.114 196 T CB 0.292 69.150 68.868 -0.017 0.000 0.965 196 T HN 0.616 nan 8.240 nan 0.000 0.540 197 I N 1.571 122.128 120.570 -0.022 0.000 2.686 197 I HA 0.526 4.707 4.170 0.019 0.000 0.295 197 I C -0.458 175.646 176.117 -0.021 0.000 1.114 197 I CA -0.973 60.311 61.300 -0.027 0.000 1.038 197 I CB 2.462 40.445 38.000 -0.027 0.000 1.238 197 I HN 0.578 nan 8.210 nan 0.000 0.420 198 E N 5.814 126.002 120.200 -0.020 0.000 3.012 198 E HA 0.227 4.589 4.350 0.019 0.000 0.228 198 E C -0.183 176.414 176.600 -0.004 0.000 1.184 198 E CA -0.419 55.974 56.400 -0.011 0.000 1.407 198 E CB 0.944 30.638 29.700 -0.010 0.000 1.438 198 E HN 0.636 nan 8.360 nan 0.000 0.435 199 M N 2.210 121.806 119.600 -0.007 0.000 2.268 199 M HA 0.052 4.544 4.480 0.019 0.000 0.349 199 M C -0.225 176.076 176.300 0.001 0.000 1.485 199 M CA 0.347 55.646 55.300 -0.002 0.000 1.094 199 M CB 0.424 33.020 32.600 -0.008 0.000 1.843 199 M HN -0.011 nan 8.290 nan 0.000 0.460 200 N N 3.492 122.197 118.700 0.007 0.000 2.368 200 N HA 0.050 4.801 4.740 0.019 0.000 0.178 200 N C -0.692 174.821 175.510 0.005 0.000 1.021 200 N CA 0.783 53.836 53.050 0.006 0.000 0.875 200 N CB 0.325 38.817 38.487 0.008 0.000 1.020 200 N HN 0.735 nan 8.380 nan 0.000 0.433 201 E N -0.185 120.020 120.200 0.009 0.000 2.331 201 E HA 0.470 4.831 4.350 0.019 0.000 0.275 201 E C -3.032 173.573 176.600 0.008 0.000 0.895 201 E CA -2.189 54.215 56.400 0.007 0.000 0.753 201 E CB 1.962 31.667 29.700 0.009 0.000 1.216 201 E HN -0.159 nan 8.360 nan 0.000 0.434 202 P HA 0.033 nan 4.420 nan 0.000 0.267 202 P C -0.800 176.503 177.300 0.005 0.000 1.205 202 P CA -0.134 62.965 63.100 -0.001 0.000 0.765 202 P CB 0.584 32.281 31.700 -0.006 0.000 0.828 203 V N 3.407 123.325 119.914 0.007 0.000 2.864 203 V HA 0.560 4.691 4.120 0.019 0.000 0.314 203 V C -0.206 175.894 176.094 0.010 0.000 1.073 203 V CA -0.623 61.689 62.300 0.020 0.000 0.956 203 V CB 1.992 33.843 31.823 0.048 0.000 1.023 203 V HN 0.449 nan 8.190 nan 0.000 0.435 204 Q N 2.693 122.498 119.800 0.008 0.000 2.374 204 Q HA 0.654 5.006 4.340 0.019 0.000 0.250 204 Q C -2.134 173.848 176.000 -0.030 0.000 0.918 204 Q CA -0.396 55.403 55.803 -0.007 0.000 0.778 204 Q CB 1.716 30.442 28.738 -0.018 0.000 1.328 204 Q HN 0.758 nan 8.270 nan 0.000 0.445 205 L N 0.608 121.805 121.223 -0.045 0.000 2.257 205 L HA 0.752 5.104 4.340 0.019 0.000 0.257 205 L C -0.269 176.395 176.870 -0.343 0.000 1.033 205 L CA -0.816 53.894 54.840 -0.218 0.000 0.835 205 L CB 2.129 44.010 42.059 -0.297 0.000 1.398 205 L HN 0.310 nan 8.230 nan 0.000 0.429 206 T N 0.112 114.319 114.554 -0.578 0.000 2.841 206 T HA 0.790 5.152 4.350 0.019 0.000 0.283 206 T C -1.108 173.171 174.700 -0.701 0.000 1.000 206 T CA -0.255 61.588 62.100 -0.428 0.000 0.977 206 T CB 0.954 69.709 68.868 -0.188 0.000 0.979 206 T HN 0.210 nan 8.240 nan 0.000 0.446 207 F N 0.594 120.596 119.950 0.087 0.000 2.629 207 F HA 0.724 5.263 4.527 0.019 0.000 0.316 207 F C 0.254 176.103 175.800 0.081 0.000 1.081 207 F CA -1.437 56.620 58.000 0.096 0.000 0.954 207 F CB 1.330 40.410 39.000 0.133 0.000 1.337 207 F HN 0.639 nan 8.300 nan 0.000 0.474 208 A N 1.503 124.498 122.820 0.292 0.000 2.363 208 A HA 0.522 4.854 4.320 0.019 0.000 0.270 208 A C 0.514 178.158 177.584 0.101 0.000 1.121 208 A CA -0.309 51.841 52.037 0.187 0.000 0.800 208 A CB 0.264 19.425 19.000 0.267 0.000 1.052 208 A HN 0.951 nan 8.150 nan 0.000 0.493 209 L N 1.689 122.911 121.223 -0.002 0.000 2.418 209 L HA -0.000 4.351 4.340 0.019 0.000 0.218 209 L C 2.607 179.316 176.870 -0.268 0.000 1.125 209 L CA 0.710 55.480 54.840 -0.117 0.000 0.835 209 L CB -0.274 41.714 42.059 -0.118 0.000 0.953 209 L HN 0.955 nan 8.230 nan 0.000 0.454 210 R N -0.489 119.839 120.500 -0.286 0.000 2.073 210 R HA -0.201 4.150 4.340 0.019 0.000 0.234 210 R C 2.125 177.874 176.300 -0.919 0.000 1.134 210 R CA 1.865 57.619 56.100 -0.578 0.000 0.952 210 R CB -0.202 29.797 30.300 -0.503 0.000 0.850 210 R HN 0.252 nan 8.270 nan 0.000 0.433 211 Y N 0.010 120.019 120.300 -0.484 0.000 2.420 211 Y HA -0.011 4.550 4.550 0.019 0.000 0.292 211 Y C 1.985 177.237 175.900 -1.081 0.000 1.119 211 Y CA 0.616 58.385 58.100 -0.552 0.000 1.229 211 Y CB 0.037 38.307 38.460 -0.318 0.000 1.026 211 Y HN 0.036 nan 8.280 nan 0.000 0.554 212 L N -0.170 120.696 121.223 -0.595 0.000 2.141 212 L HA -0.221 4.130 4.340 0.019 0.000 0.209 212 L C 1.624 178.261 176.870 -0.389 0.000 1.094 212 L CA 0.955 55.520 54.840 -0.458 0.000 0.763 212 L CB -0.305 41.648 42.059 -0.176 0.000 0.908 212 L HN 0.251 nan 8.230 nan 0.000 0.437 213 N N -0.541 117.866 118.700 -0.487 0.000 2.331 213 N HA -0.119 4.632 4.740 0.019 0.000 0.180 213 N C 1.527 176.851 175.510 -0.311 0.000 1.019 213 N CA 1.025 53.820 53.050 -0.425 0.000 0.881 213 N CB -0.111 38.074 38.487 -0.504 0.000 0.972 213 N HN 0.167 nan 8.380 nan 0.000 0.435 214 F N -0.225 119.552 119.950 -0.289 0.000 2.325 214 F HA 0.061 4.600 4.527 0.020 0.000 0.299 214 F C 1.658 177.384 175.800 -0.123 0.000 1.090 214 F CA 0.177 58.059 58.000 -0.197 0.000 1.392 214 F CB -0.588 38.300 39.000 -0.186 0.000 1.053 214 F HN -0.043 nan 8.300 nan 0.000 0.521 215 F N 0.309 120.168 119.950 -0.152 0.000 2.293 215 F HA -0.067 4.472 4.527 0.020 0.000 0.297 215 F C 2.581 178.261 175.800 -0.201 0.000 1.089 215 F CA 1.289 59.020 58.000 -0.448 0.000 1.377 215 F CB -2.038 36.833 39.000 -0.215 0.000 1.051 215 F HN -0.030 nan 8.300 nan 0.000 0.511 216 T N -2.686 111.930 114.554 0.103 0.000 3.160 216 T HA -0.035 4.327 4.350 0.019 0.000 0.257 216 T C 1.498 176.156 174.700 -0.070 0.000 1.147 216 T CA 0.321 62.453 62.100 0.053 0.000 1.064 216 T CB -0.222 68.637 68.868 -0.015 0.000 0.949 216 T HN 0.016 nan 8.240 nan 0.000 0.526 217 K N 1.213 121.571 120.400 -0.070 0.000 2.486 217 K HA 0.290 4.622 4.320 0.019 0.000 0.194 217 K C 1.486 178.015 176.600 -0.118 0.000 1.033 217 K CA 0.478 56.732 56.287 -0.055 0.000 1.004 217 K CB 0.013 32.524 32.500 0.018 0.000 0.798 217 K HN 0.515 nan 8.250 nan 0.000 0.495 218 A N 0.897 123.538 122.820 -0.298 0.000 2.684 218 A HA 0.119 4.451 4.320 0.019 0.000 0.288 218 A C 1.414 178.664 177.584 -0.558 0.000 1.337 218 A CA -0.110 51.673 52.037 -0.422 0.000 0.946 218 A CB -0.184 18.532 19.000 -0.474 0.000 1.093 218 A HN 0.020 nan 8.150 nan 0.000 0.543 219 T N 1.434 115.813 114.554 -0.291 0.000 2.770 219 T HA -0.044 4.318 4.350 0.019 0.000 0.263 219 T C -0.499 174.187 174.700 -0.023 0.000 1.039 219 T CA 1.713 63.756 62.100 -0.095 0.000 1.142 219 T CB -0.760 68.101 68.868 -0.012 0.000 0.868 219 T HN 0.373 nan 8.240 nan 0.000 0.435 220 P HA 0.067 nan 4.420 nan 0.000 0.226 220 P C 1.225 178.526 177.300 0.001 0.000 1.146 220 P CA 0.697 63.791 63.100 -0.009 0.000 0.773 220 P CB -0.153 31.537 31.700 -0.017 0.000 0.772 221 L N -2.465 118.755 121.223 -0.007 0.000 2.179 221 L HA 0.030 4.381 4.340 0.019 0.000 0.208 221 L C 1.046 177.951 176.870 0.058 0.000 1.096 221 L CA 0.920 55.771 54.840 0.017 0.000 0.779 221 L CB -0.053 42.011 42.059 0.008 0.000 0.922 221 L HN -0.088 nan 8.230 nan 0.000 0.443 222 S N -2.625 113.137 115.700 0.103 0.000 2.569 222 S HA 0.291 4.773 4.470 0.019 0.000 0.280 222 S C 0.634 175.303 174.600 0.115 0.000 1.111 222 S CA -0.595 57.681 58.200 0.127 0.000 0.887 222 S CB 2.098 65.418 63.200 0.201 0.000 1.095 222 S HN -0.089 nan 8.310 nan 0.000 0.476 223 S N 0.906 116.652 115.700 0.077 0.000 2.395 223 S HA 0.090 4.571 4.470 0.019 0.000 0.225 223 S C 0.761 175.401 174.600 0.067 0.000 1.027 223 S CA 1.040 59.277 58.200 0.061 0.000 0.965 223 S CB 0.094 63.316 63.200 0.036 0.000 0.812 223 S HN 0.903 nan 8.310 nan 0.000 0.482 224 T N -1.198 113.388 114.554 0.054 0.000 2.916 224 T HA 0.731 5.093 4.350 0.019 0.000 0.292 224 T C -0.937 173.750 174.700 -0.021 0.000 1.055 224 T CA -0.759 61.353 62.100 0.020 0.000 1.009 224 T CB 1.895 70.757 68.868 -0.010 0.000 1.118 224 T HN -0.050 nan 8.240 nan 0.000 0.497 225 V N 1.642 121.489 119.914 -0.112 0.000 2.709 225 V HA 0.774 4.905 4.120 0.019 0.000 0.308 225 V C -0.639 175.253 176.094 -0.337 0.000 1.062 225 V CA -0.494 61.611 62.300 -0.324 0.000 0.901 225 V CB 2.161 33.681 31.823 -0.505 0.000 1.003 225 V HN 1.335 nan 8.190 nan 0.000 0.425 226 T N 5.501 119.831 114.554 -0.374 0.000 2.771 226 T HA 0.724 5.086 4.350 0.019 0.000 0.281 226 T C -0.649 173.807 174.700 -0.406 0.000 0.982 226 T CA -0.561 61.345 62.100 -0.323 0.000 0.978 226 T CB 1.042 69.762 68.868 -0.247 0.000 0.930 226 T HN 0.683 nan 8.240 nan 0.000 0.447 227 L N 1.889 122.885 121.223 -0.379 0.000 2.295 227 L HA 0.591 4.943 4.340 0.019 0.000 0.281 227 L C -0.106 176.570 176.870 -0.323 0.000 1.018 227 L CA -0.894 53.712 54.840 -0.389 0.000 0.841 227 L CB 1.187 43.003 42.059 -0.405 0.000 1.218 227 L HN 0.565 nan 8.230 nan 0.000 0.424 228 S N 5.274 120.722 115.700 -0.419 0.000 2.429 228 S HA 0.841 5.323 4.470 0.019 0.000 0.302 228 S C -0.208 174.088 174.600 -0.507 0.000 1.115 228 S CA -0.740 57.167 58.200 -0.487 0.000 1.095 228 S CB 1.139 63.881 63.200 -0.763 0.000 0.987 228 S HN 0.662 nan 8.310 nan 0.000 0.474 229 M N 1.052 120.531 119.600 -0.201 0.000 2.619 229 M HA 0.845 5.336 4.480 0.019 0.000 0.297 229 M C -0.588 175.806 176.300 0.157 0.000 1.229 229 M CA -0.770 54.526 55.300 -0.006 0.000 0.860 229 M CB 2.288 34.921 32.600 0.056 0.000 1.741 229 M HN 0.422 nan 8.290 nan 0.000 0.462 230 S N 0.613 116.448 115.700 0.226 0.000 2.543 230 S HA 0.797 5.278 4.470 0.019 0.000 0.274 230 S C -1.219 173.474 174.600 0.156 0.000 1.149 230 S CA -0.449 57.868 58.200 0.195 0.000 0.866 230 S CB 1.666 65.006 63.200 0.234 0.000 1.111 230 S HN 1.245 nan 8.310 nan 0.000 0.457 231 A N 2.908 125.788 122.820 0.100 0.000 2.548 231 A HA 0.386 4.717 4.320 0.019 0.000 0.247 231 A C 0.831 178.457 177.584 0.071 0.000 1.067 231 A CA 1.130 53.209 52.037 0.071 0.000 0.757 231 A CB -0.631 18.394 19.000 0.041 0.000 0.996 231 A HN 1.077 nan 8.150 nan 0.000 0.504 232 D N -1.040 119.400 120.400 0.067 0.000 3.006 232 D HA -0.177 4.475 4.640 0.019 0.000 0.205 232 D C 0.086 176.439 176.300 0.087 0.000 1.075 232 D CA 1.521 55.556 54.000 0.059 0.000 1.000 232 D CB -1.766 39.057 40.800 0.038 0.000 1.097 232 D HN 1.177 nan 8.370 nan 0.000 0.426 233 V N -2.086 117.908 119.914 0.133 0.000 2.864 233 V HA 0.776 4.908 4.120 0.019 0.000 0.314 233 V C -2.579 173.661 176.094 0.243 0.000 1.073 233 V CA -1.524 60.880 62.300 0.173 0.000 0.956 233 V CB 2.482 34.420 31.823 0.191 0.000 1.023 233 V HN -0.228 nan 8.190 nan 0.000 0.435 234 P HA 0.223 nan 4.420 nan 0.000 0.271 234 P C -0.486 176.960 177.300 0.243 0.000 1.216 234 P CA -0.169 63.106 63.100 0.291 0.000 0.776 234 P CB 1.053 32.911 31.700 0.263 0.000 0.881 235 L N 4.191 125.494 121.223 0.134 0.000 2.397 235 L HA 0.271 4.623 4.340 0.019 0.000 0.271 235 L C -0.742 176.001 176.870 -0.212 0.000 1.148 235 L CA -0.106 54.641 54.840 -0.154 0.000 0.825 235 L CB 0.720 42.391 42.059 -0.647 0.000 1.117 235 L HN 0.103 nan 8.230 nan 0.000 0.456 236 V N 5.546 125.232 119.914 -0.380 0.000 2.357 236 V HA 0.416 4.547 4.120 0.019 0.000 0.284 236 V C -0.235 175.568 176.094 -0.485 0.000 1.018 236 V CA -0.708 61.270 62.300 -0.536 0.000 0.841 236 V CB 1.287 32.685 31.823 -0.710 0.000 0.991 236 V HN 0.596 nan 8.190 nan 0.000 0.437 237 V N 4.040 123.699 119.914 -0.425 0.000 2.350 237 V HA 0.467 4.598 4.120 0.019 0.000 0.276 237 V C 0.025 175.904 176.094 -0.358 0.000 1.028 237 V CA -0.451 61.626 62.300 -0.372 0.000 0.860 237 V CB 1.374 33.086 31.823 -0.184 0.000 0.990 237 V HN 0.994 nan 8.190 nan 0.000 0.453 238 E N 3.951 123.882 120.200 -0.448 0.000 2.165 238 E HA 0.466 4.828 4.350 0.019 0.000 0.266 238 E C -1.807 174.555 176.600 -0.397 0.000 0.889 238 E CA -0.669 55.532 56.400 -0.331 0.000 0.756 238 E CB 1.211 30.740 29.700 -0.285 0.000 1.131 238 E HN 0.666 nan 8.360 nan 0.000 0.411 239 Y N 3.585 123.869 120.300 -0.026 0.000 2.417 239 Y HA 0.273 4.834 4.550 0.018 0.000 0.336 239 Y C 0.110 176.015 175.900 0.007 0.000 0.961 239 Y CA -0.942 57.164 58.100 0.010 0.000 1.215 239 Y CB 1.158 39.658 38.460 0.068 0.000 1.120 239 Y HN 0.193 nan 8.280 nan 0.000 0.499 240 K N 5.315 125.779 120.400 0.108 0.000 2.310 240 K HA 0.275 4.606 4.320 0.019 0.000 0.290 240 K C -0.316 176.332 176.600 0.079 0.000 1.077 240 K CA -0.115 56.223 56.287 0.086 0.000 0.922 240 K CB 0.794 33.314 32.500 0.033 0.000 1.057 240 K HN 0.711 nan 8.250 nan 0.000 0.479 241 I N 3.261 123.869 120.570 0.064 0.000 2.372 241 I HA -0.008 4.174 4.170 0.019 0.000 0.298 241 I C 0.865 176.990 176.117 0.014 0.000 1.137 241 I CA -0.236 61.081 61.300 0.029 0.000 1.314 241 I CB 0.096 38.095 38.000 -0.002 0.000 1.444 241 I HN 0.500 nan 8.210 nan 0.000 0.541 242 A N 4.677 127.505 122.820 0.013 0.000 2.567 242 A HA -0.017 4.314 4.320 0.019 0.000 0.240 242 A C 0.971 178.549 177.584 -0.011 0.000 1.053 242 A CA 0.378 52.418 52.037 0.005 0.000 0.755 242 A CB -0.183 18.820 19.000 0.005 0.000 0.978 242 A HN 0.934 nan 8.150 nan 0.000 0.507 243 D N 0.411 120.805 120.400 -0.009 0.000 3.012 243 D HA -0.160 4.491 4.640 0.019 0.000 0.222 243 D C 0.514 176.790 176.300 -0.040 0.000 1.167 243 D CA 1.838 55.826 54.000 -0.019 0.000 0.854 243 D CB -0.508 40.279 40.800 -0.021 0.000 1.107 243 D HN 0.455 nan 8.370 nan 0.000 0.421 244 M N -2.521 117.058 119.600 -0.035 0.000 1.793 244 M HA 0.387 4.879 4.480 0.019 0.000 0.222 244 M C 1.212 177.495 176.300 -0.027 0.000 1.202 244 M CA 1.478 56.739 55.300 -0.065 0.000 0.959 244 M CB 0.728 33.265 32.600 -0.104 0.000 1.726 244 M HN 0.224 nan 8.290 nan 0.000 0.618 245 G N 0.017 108.816 108.800 -0.000 0.000 2.564 245 G HA2 0.286 4.258 3.960 0.019 0.000 0.139 245 G HA3 0.286 4.258 3.960 0.019 0.000 0.139 245 G C -1.450 173.498 174.900 0.080 0.000 1.147 245 G CA -0.135 44.983 45.100 0.029 0.000 1.031 245 G HN 0.570 nan 8.290 nan 0.000 0.482 246 H N -1.387 117.662 119.070 -0.035 0.000 3.042 246 H HA 0.687 5.254 4.556 0.018 0.000 0.346 246 H C -2.247 173.033 175.328 -0.079 0.000 1.294 246 H CA -0.884 55.136 56.048 -0.047 0.000 1.141 246 H CB 1.716 31.440 29.762 -0.063 0.000 1.872 246 H HN 0.982 nan 8.280 nan 0.000 0.541 247 L N 2.224 123.422 121.223 -0.041 0.000 2.366 247 L HA 0.393 4.744 4.340 0.019 0.000 0.266 247 L C -0.417 176.309 176.870 -0.241 0.000 1.010 247 L CA -0.239 54.486 54.840 -0.190 0.000 0.879 247 L CB 0.793 42.783 42.059 -0.116 0.000 1.228 247 L HN 0.585 nan 8.230 nan 0.000 0.439 248 K N 3.189 123.426 120.400 -0.272 0.000 2.118 248 K HA 0.419 4.751 4.320 0.019 0.000 0.264 248 K C -1.473 174.691 176.600 -0.726 0.000 1.000 248 K CA -0.403 55.652 56.287 -0.386 0.000 0.929 248 K CB 1.070 33.408 32.500 -0.270 0.000 1.021 248 K HN 0.381 nan 8.250 nan 0.000 0.463 249 Y N 1.915 121.910 120.300 -0.508 0.000 2.402 249 Y HA 0.219 4.782 4.550 0.022 0.000 0.325 249 Y C -1.032 174.467 175.900 -0.668 0.000 1.009 249 Y CA -0.774 56.900 58.100 -0.710 0.000 1.278 249 Y CB 0.619 38.311 38.460 -1.280 0.000 1.105 249 Y HN 0.446 nan 8.280 nan 0.000 0.476 250 Y N 3.446 123.674 120.300 -0.119 0.000 2.309 250 Y HA 0.495 5.056 4.550 0.018 0.000 0.327 250 Y C -0.277 175.686 175.900 0.105 0.000 1.172 250 Y CA -0.536 57.549 58.100 -0.025 0.000 1.280 250 Y CB 0.981 39.443 38.460 0.003 0.000 1.234 250 Y HN 0.430 nan 8.280 nan 0.000 0.512 251 L N 2.480 123.864 121.223 0.270 0.000 2.562 251 L HA 0.726 5.078 4.340 0.019 0.000 0.266 251 L C -0.829 176.214 176.870 0.288 0.000 0.949 251 L CA -0.843 54.173 54.840 0.293 0.000 0.879 251 L CB 1.332 43.620 42.059 0.380 0.000 1.278 251 L HN 0.679 nan 8.230 nan 0.000 0.404 252 A N 6.057 129.025 122.820 0.246 0.000 2.425 252 A HA 0.717 5.049 4.320 0.019 0.000 0.249 252 A C -2.396 175.392 177.584 0.340 0.000 1.084 252 A CA -0.949 51.238 52.037 0.251 0.000 0.781 252 A CB -0.565 18.517 19.000 0.136 0.000 1.019 252 A HN 0.606 nan 8.150 nan 0.000 0.490 253 P HA 0.181 nan 4.420 nan 0.000 0.270 253 P C -0.268 177.009 177.300 -0.040 0.000 1.223 253 P CA -0.217 62.856 63.100 -0.044 0.000 0.785 253 P CB 0.472 32.093 31.700 -0.130 0.000 0.923 254 K N 2.060 122.383 120.400 -0.129 0.000 2.126 254 K HA 0.317 4.648 4.320 0.019 0.000 0.257 254 K C 0.263 176.834 176.600 -0.048 0.000 1.007 254 K CA -0.423 55.835 56.287 -0.048 0.000 0.928 254 K CB 0.141 32.616 32.500 -0.042 0.000 1.013 254 K HN 0.325 nan 8.250 nan 0.000 0.473 255 I N 0.000 120.561 120.570 -0.015 0.000 2.984 255 I HA 0.000 4.181 4.170 0.019 0.000 0.288 255 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 255 I CB 0.000 37.989 38.000 -0.017 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494