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 2zvl_1_C 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 KLSQTXXXXX XXXAVTIEMN 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 F N 0.954 120.825 119.950 -0.131 0.000 2.518 2 F HA 0.788 5.316 4.527 0.001 0.000 0.323 2 F C -1.613 174.045 175.800 -0.237 0.000 1.129 2 F CA -0.130 57.747 58.000 -0.205 0.000 0.920 2 F CB 1.882 40.766 39.000 -0.194 0.000 1.160 2 F HN 0.721 nan 8.300 nan 0.000 0.440 3 E N 4.788 124.293 120.200 -1.159 0.000 2.260 3 E HA 0.720 5.071 4.350 0.002 0.000 0.266 3 E C -1.593 174.369 176.600 -1.063 0.000 0.887 3 E CA -1.083 54.731 56.400 -0.977 0.000 0.777 3 E CB 2.010 31.436 29.700 -0.457 0.000 1.205 3 E HN 0.760 nan 8.360 nan 0.000 0.414 4 A N 3.454 125.706 122.820 -0.947 0.000 2.437 4 A HA 0.604 4.925 4.320 0.002 0.000 0.293 4 A C -1.042 176.477 177.584 -0.109 0.000 1.038 4 A CA -0.701 50.981 52.037 -0.591 0.000 0.708 4 A CB 1.342 19.866 19.000 -0.794 0.000 1.251 4 A HN 0.573 nan 8.150 nan 0.000 0.409 5 R N 2.845 123.421 120.500 0.126 0.000 2.388 5 R HA 0.599 4.940 4.340 0.002 0.000 0.314 5 R C -1.970 174.544 176.300 0.357 0.000 0.959 5 R CA -0.612 55.598 56.100 0.184 0.000 0.851 5 R CB 1.005 31.356 30.300 0.086 0.000 1.168 5 R HN 0.607 nan 8.270 nan 0.000 0.472 6 L N 6.090 127.497 121.223 0.307 0.000 2.287 6 L HA 0.269 4.610 4.340 0.002 0.000 0.287 6 L C 0.358 177.272 176.870 0.074 0.000 1.022 6 L CA -0.109 54.826 54.840 0.159 0.000 0.814 6 L CB 1.904 44.025 42.059 0.103 0.000 1.217 6 L HN 0.600 nan 8.230 nan 0.000 0.420 7 V N 3.132 123.063 119.914 0.028 0.000 2.244 7 V HA -0.147 3.974 4.120 0.002 0.000 0.244 7 V C 1.045 177.143 176.094 0.006 0.000 1.042 7 V CA 1.444 63.758 62.300 0.024 0.000 1.006 7 V CB -0.514 31.317 31.823 0.015 0.000 0.641 7 V HN 0.804 nan 8.190 nan 0.000 0.446 8 Q N 0.690 120.476 119.800 -0.022 0.000 2.815 8 Q HA 0.187 4.528 4.340 0.002 0.000 0.235 8 Q C 1.510 177.495 176.000 -0.024 0.000 1.354 8 Q CA 0.328 56.115 55.803 -0.026 0.000 0.953 8 Q CB 0.263 28.980 28.738 -0.036 0.000 1.613 8 Q HN 0.585 nan 8.270 nan 0.000 0.572 9 G N 1.177 109.971 108.800 -0.010 0.000 2.516 9 G HA2 -0.327 3.634 3.960 0.002 0.000 0.221 9 G HA3 -0.327 3.634 3.960 0.002 0.000 0.221 9 G C 1.569 176.446 174.900 -0.038 0.000 1.107 9 G CA 1.091 46.183 45.100 -0.013 0.000 0.747 9 G HN 0.615 nan 8.290 nan 0.000 0.567 10 S N 0.607 116.284 115.700 -0.039 0.000 2.399 10 S HA -0.092 4.379 4.470 0.002 0.000 0.231 10 S C 2.245 176.833 174.600 -0.021 0.000 1.022 10 S CA 1.065 59.243 58.200 -0.037 0.000 0.983 10 S CB -0.356 62.826 63.200 -0.030 0.000 0.803 10 S HN 0.358 nan 8.310 nan 0.000 0.480 11 I N 1.220 121.779 120.570 -0.017 0.000 2.208 11 I HA -0.167 4.004 4.170 0.002 0.000 0.245 11 I C 2.586 178.718 176.117 0.025 0.000 1.097 11 I CA 1.331 62.628 61.300 -0.006 0.000 1.363 11 I CB -0.346 37.635 38.000 -0.032 0.000 1.051 11 I HN 0.289 nan 8.210 nan 0.000 0.413 12 L N 0.269 121.514 121.223 0.038 0.000 2.056 12 L HA -0.197 4.144 4.340 0.002 0.000 0.207 12 L C 2.576 179.484 176.870 0.064 0.000 1.078 12 L CA 1.415 56.307 54.840 0.088 0.000 0.749 12 L CB -0.337 41.787 42.059 0.108 0.000 0.901 12 L HN 0.164 nan 8.230 nan 0.000 0.433 13 K N -0.083 120.322 120.400 0.008 0.000 2.063 13 K HA -0.233 4.088 4.320 0.002 0.000 0.208 13 K C 2.096 178.704 176.600 0.015 0.000 1.048 13 K CA 1.489 57.770 56.287 -0.011 0.000 0.928 13 K CB -0.090 32.376 32.500 -0.055 0.000 0.713 13 K HN 0.258 nan 8.250 nan 0.000 0.442 14 K N 0.512 120.921 120.400 0.015 0.000 2.062 14 K HA -0.060 4.261 4.320 0.002 0.000 0.205 14 K C 2.111 178.732 176.600 0.036 0.000 1.051 14 K CA 0.884 57.181 56.287 0.016 0.000 0.941 14 K CB -0.063 32.440 32.500 0.005 0.000 0.719 14 K HN -0.088 nan 8.250 nan 0.000 0.440 15 V N 1.509 121.457 119.914 0.057 0.000 2.332 15 V HA -0.255 3.866 4.120 0.002 0.000 0.248 15 V C 2.115 178.269 176.094 0.100 0.000 1.055 15 V CA 1.605 63.951 62.300 0.077 0.000 1.038 15 V CB -0.313 31.578 31.823 0.114 0.000 0.651 15 V HN 0.212 nan 8.190 nan 0.000 0.450 16 L N -0.654 120.642 121.223 0.121 0.000 2.109 16 L HA -0.058 4.283 4.340 0.002 0.000 0.207 16 L C 2.508 179.432 176.870 0.091 0.000 1.086 16 L CA 1.574 56.495 54.840 0.135 0.000 0.760 16 L CB -0.723 41.423 42.059 0.144 0.000 0.910 16 L HN 0.265 nan 8.230 nan 0.000 0.437 17 E N -0.255 119.983 120.200 0.063 0.000 2.051 17 E HA -0.162 4.189 4.350 0.002 0.000 0.192 17 E C 2.231 178.870 176.600 0.064 0.000 0.991 17 E CA 1.433 57.863 56.400 0.050 0.000 0.799 17 E CB -0.366 29.352 29.700 0.031 0.000 0.748 17 E HN 0.438 nan 8.360 nan 0.000 0.449 18 A N 0.435 123.298 122.820 0.073 0.000 2.172 18 A HA -0.047 4.274 4.320 0.002 0.000 0.216 18 A C 2.215 179.893 177.584 0.158 0.000 1.154 18 A CA 0.680 52.786 52.037 0.115 0.000 0.701 18 A CB -0.343 18.725 19.000 0.114 0.000 0.789 18 A HN 0.145 nan 8.150 nan 0.000 0.465 19 L N -0.845 120.441 121.223 0.106 0.000 2.253 19 L HA -0.043 4.298 4.340 0.002 0.000 0.205 19 L C 2.416 179.324 176.870 0.063 0.000 1.078 19 L CA 1.280 56.171 54.840 0.085 0.000 0.805 19 L CB -0.278 41.803 42.059 0.036 0.000 0.963 19 L HN 0.499 nan 8.230 nan 0.000 0.459 20 K N -0.686 119.749 120.400 0.057 0.000 2.365 20 K HA -0.098 4.223 4.320 0.002 0.000 0.199 20 K C 1.051 177.645 176.600 -0.010 0.000 1.045 20 K CA 1.243 57.551 56.287 0.035 0.000 0.962 20 K CB -0.092 32.435 32.500 0.045 0.000 0.759 20 K HN 0.135 nan 8.250 nan 0.000 0.469 21 D N 0.843 121.227 120.400 -0.026 0.000 2.162 21 D HA -0.075 4.566 4.640 0.002 0.000 0.203 21 D C 1.746 177.828 176.300 -0.363 0.000 0.967 21 D CA 0.693 54.616 54.000 -0.127 0.000 0.840 21 D CB 0.015 40.799 40.800 -0.025 0.000 0.972 21 D HN 0.164 nan 8.370 nan 0.000 0.482 22 L N 0.555 121.649 121.223 -0.215 0.000 2.131 22 L HA 0.167 4.508 4.340 0.002 0.000 0.206 22 L C 0.696 177.522 176.870 -0.074 0.000 1.087 22 L CA 0.983 55.706 54.840 -0.195 0.000 0.767 22 L CB 0.078 42.217 42.059 0.132 0.000 0.917 22 L HN -0.012 nan 8.230 nan 0.000 0.441 23 I N -4.714 115.843 120.570 -0.021 0.000 2.722 23 I HA 0.409 4.580 4.170 0.002 0.000 0.295 23 I C 0.192 176.318 176.117 0.015 0.000 1.161 23 I CA -0.680 60.626 61.300 0.010 0.000 1.032 23 I CB 1.684 39.699 38.000 0.024 0.000 1.244 23 I HN -0.194 nan 8.210 nan 0.000 0.421 24 N N 2.699 121.414 118.700 0.024 0.000 2.395 24 N HA 0.121 4.862 4.740 0.002 0.000 0.175 24 N C -0.283 175.259 175.510 0.053 0.000 1.029 24 N CA 0.948 54.019 53.050 0.034 0.000 0.897 24 N CB 0.522 39.027 38.487 0.030 0.000 0.991 24 N HN 0.764 nan 8.380 nan 0.000 0.441 25 E N -1.087 119.144 120.200 0.052 0.000 2.343 25 E HA 0.673 5.024 4.350 0.002 0.000 0.278 25 E C -1.805 174.825 176.600 0.049 0.000 0.910 25 E CA -0.937 55.503 56.400 0.067 0.000 0.757 25 E CB 2.247 31.983 29.700 0.061 0.000 1.218 25 E HN 0.169 nan 8.360 nan 0.000 0.435 26 A N 1.132 123.993 122.820 0.067 0.000 2.612 26 A HA 0.496 4.817 4.320 0.002 0.000 0.293 26 A C -1.471 176.142 177.584 0.049 0.000 1.075 26 A CA -0.647 51.388 52.037 -0.003 0.000 0.680 26 A CB 1.384 20.305 19.000 -0.132 0.000 1.279 26 A HN 0.667 nan 8.150 nan 0.000 0.411 27 C N 1.253 120.551 119.300 -0.004 0.000 2.325 27 C HA 0.656 5.117 4.460 0.002 0.000 0.347 27 C C -0.800 174.184 174.990 -0.010 0.000 1.263 27 C CA -0.398 58.652 59.018 0.054 0.000 1.806 27 C CB -1.302 26.454 27.740 0.027 0.000 2.405 27 C HN 0.578 nan 8.230 nan 0.000 0.537 28 W N 5.343 126.630 121.300 -0.021 0.000 2.357 28 W HA 0.301 4.961 4.660 0.001 0.000 0.317 28 W C -0.063 176.415 176.519 -0.068 0.000 1.101 28 W CA -0.256 57.068 57.345 -0.035 0.000 1.380 28 W CB 0.348 29.790 29.460 -0.031 0.000 1.266 28 W HN 0.610 nan 8.180 nan 0.000 0.419 29 D N 3.996 124.444 120.400 0.079 0.000 2.422 29 D HA 0.132 4.773 4.640 0.002 0.000 0.227 29 D C 0.109 176.407 176.300 -0.004 0.000 1.190 29 D CA 0.007 54.020 54.000 0.021 0.000 0.905 29 D CB 0.420 41.213 40.800 -0.011 0.000 1.034 29 D HN 0.026 nan 8.370 nan 0.000 0.507 30 I N 2.270 122.796 120.570 -0.074 0.000 2.312 30 I HA 0.180 4.351 4.170 0.002 0.000 0.291 30 I C 1.014 177.068 176.117 -0.105 0.000 1.031 30 I CA -0.333 60.850 61.300 -0.195 0.000 1.293 30 I CB 0.240 37.897 38.000 -0.572 0.000 1.403 30 I HN 0.201 nan 8.210 nan 0.000 0.484 31 S N 3.544 119.232 115.700 -0.019 0.000 2.811 31 S HA 0.408 4.879 4.470 0.002 0.000 0.311 31 S C 0.903 175.576 174.600 0.123 0.000 1.152 31 S CA 0.042 58.258 58.200 0.027 0.000 0.864 31 S CB 1.523 64.731 63.200 0.014 0.000 1.226 31 S HN 0.570 nan 8.310 nan 0.000 0.541 32 S N 0.459 116.225 115.700 0.110 0.000 2.453 32 S HA -0.061 4.410 4.470 0.002 0.000 0.231 32 S C 1.712 176.326 174.600 0.023 0.000 1.005 32 S CA 1.075 59.374 58.200 0.165 0.000 0.949 32 S CB -0.996 62.269 63.200 0.107 0.000 0.774 32 S HN 1.102 nan 8.310 nan 0.000 0.510 33 S N 0.249 115.931 115.700 -0.029 0.000 2.501 33 S HA 0.563 5.034 4.470 0.002 0.000 0.220 33 S C 1.093 175.585 174.600 -0.181 0.000 0.997 33 S CA 0.218 58.358 58.200 -0.100 0.000 0.919 33 S CB -0.201 62.971 63.200 -0.047 0.000 0.778 33 S HN 1.188 nan 8.310 nan 0.000 0.523 34 G N 0.090 108.806 108.800 -0.140 0.000 2.334 34 G HA2 0.256 4.217 3.960 0.002 0.000 0.249 34 G HA3 0.256 4.217 3.960 0.002 0.000 0.249 34 G C -1.671 173.275 174.900 0.076 0.000 1.327 34 G CA -0.369 44.655 45.100 -0.127 0.000 0.979 34 G HN 0.461 nan 8.290 nan 0.000 0.471 35 V N 2.370 122.372 119.914 0.146 0.000 2.370 35 V HA 0.484 4.605 4.120 0.002 0.000 0.279 35 V C -0.374 175.766 176.094 0.076 0.000 1.029 35 V CA -0.776 61.621 62.300 0.162 0.000 0.870 35 V CB 1.162 33.186 31.823 0.335 0.000 0.984 35 V HN 0.534 nan 8.190 nan 0.000 0.451 36 N N 5.298 124.013 118.700 0.024 0.000 2.372 36 N HA 0.615 5.356 4.740 0.002 0.000 0.285 36 N C -1.129 174.320 175.510 -0.101 0.000 1.008 36 N CA -0.434 52.592 53.050 -0.038 0.000 0.880 36 N CB 3.052 41.521 38.487 -0.030 0.000 1.239 36 N HN 0.524 nan 8.380 nan 0.000 0.484 37 L N 1.496 122.603 121.223 -0.195 0.000 2.370 37 L HA 0.494 4.835 4.340 0.002 0.000 0.266 37 L C -1.192 175.545 176.870 -0.222 0.000 1.002 37 L CA -0.483 54.167 54.840 -0.316 0.000 0.818 37 L CB 2.374 44.038 42.059 -0.659 0.000 1.325 37 L HN 0.556 nan 8.230 nan 0.000 0.418 38 Q N 3.173 122.857 119.800 -0.194 0.000 2.327 38 Q HA 0.546 4.887 4.340 0.002 0.000 0.265 38 Q C -2.133 173.791 176.000 -0.127 0.000 0.993 38 Q CA -0.470 55.249 55.803 -0.140 0.000 0.885 38 Q CB 2.180 30.857 28.738 -0.103 0.000 1.379 38 Q HN 0.644 nan 8.270 nan 0.000 0.408 39 S N 4.303 119.939 115.700 -0.106 0.000 2.548 39 S HA 0.456 4.927 4.470 0.002 0.000 0.278 39 S C -0.785 173.791 174.600 -0.040 0.000 1.150 39 S CA -0.622 57.533 58.200 -0.074 0.000 0.907 39 S CB 1.280 64.442 63.200 -0.064 0.000 1.108 39 S HN 0.734 nan 8.310 nan 0.000 0.459 40 M N 3.944 123.513 119.600 -0.052 0.000 2.245 40 M HA 0.180 4.661 4.480 0.002 0.000 0.330 40 M C 0.669 177.012 176.300 0.071 0.000 1.098 40 M CA -0.051 55.238 55.300 -0.019 0.000 1.172 40 M CB 0.190 32.704 32.600 -0.145 0.000 1.467 40 M HN 0.780 nan 8.290 nan 0.000 0.454 41 D N 1.008 121.484 120.400 0.127 0.000 2.398 41 D HA 0.086 4.727 4.640 0.002 0.000 0.247 41 D C 0.288 176.718 176.300 0.216 0.000 1.227 41 D CA -0.352 53.746 54.000 0.163 0.000 0.980 41 D CB 0.646 41.570 40.800 0.207 0.000 1.106 41 D HN 0.498 nan 8.370 nan 0.000 0.493 42 S N -0.525 115.275 115.700 0.167 0.000 2.419 42 S HA -0.162 4.309 4.470 0.002 0.000 0.233 42 S C 1.786 176.422 174.600 0.061 0.000 1.016 42 S CA 1.299 59.571 58.200 0.120 0.000 0.974 42 S CB -0.298 62.947 63.200 0.075 0.000 0.786 42 S HN 0.674 nan 8.310 nan 0.000 0.492 43 S N 0.100 115.877 115.700 0.128 0.000 2.575 43 S HA 0.110 4.581 4.470 0.002 0.000 0.215 43 S C 0.247 174.918 174.600 0.119 0.000 0.966 43 S CA -0.212 58.042 58.200 0.090 0.000 0.911 43 S CB -0.740 62.576 63.200 0.195 0.000 0.780 43 S HN 0.648 nan 8.310 nan 0.000 0.514 44 H N -0.870 118.226 119.070 0.044 0.000 2.713 44 H HA -0.114 4.443 4.556 0.002 0.000 0.311 44 H C 0.405 175.733 175.328 -0.000 0.000 1.175 44 H CA 0.282 56.342 56.048 0.020 0.000 1.143 44 H CB -1.570 28.205 29.762 0.021 0.000 1.434 44 H HN 0.356 nan 8.280 nan 0.000 0.418 45 V N -0.340 119.611 119.914 0.061 0.000 3.523 45 V HA 0.042 4.163 4.120 0.002 0.000 0.255 45 V C 0.843 176.895 176.094 -0.070 0.000 1.226 45 V CA 1.389 63.662 62.300 -0.044 0.000 1.092 45 V CB 0.999 32.729 31.823 -0.155 0.000 0.817 45 V HN 0.536 nan 8.190 nan 0.000 0.458 46 S N -0.465 115.204 115.700 -0.053 0.000 2.618 46 S HA 0.757 5.228 4.470 0.002 0.000 0.277 46 S C -1.233 173.440 174.600 0.123 0.000 1.138 46 S CA -0.617 57.639 58.200 0.094 0.000 0.844 46 S CB 2.588 65.907 63.200 0.198 0.000 1.127 46 S HN 0.150 nan 8.310 nan 0.000 0.474 47 L N 1.521 122.838 121.223 0.156 0.000 2.422 47 L HA 0.831 5.172 4.340 0.002 0.000 0.264 47 L C -1.635 175.287 176.870 0.086 0.000 0.984 47 L CA -0.887 54.010 54.840 0.094 0.000 0.819 47 L CB 1.962 44.024 42.059 0.005 0.000 1.330 47 L HN 0.737 nan 8.230 nan 0.000 0.410 48 V N 2.922 122.830 119.914 -0.011 0.000 2.532 48 V HA 0.528 4.649 4.120 0.002 0.000 0.295 48 V C -0.451 175.548 176.094 -0.158 0.000 1.041 48 V CA -0.560 61.614 62.300 -0.210 0.000 0.926 48 V CB 1.331 33.003 31.823 -0.253 0.000 0.992 48 V HN 0.760 nan 8.190 nan 0.000 0.457 49 Q N 3.728 123.416 119.800 -0.185 0.000 2.303 49 Q HA 0.497 4.838 4.340 0.002 0.000 0.267 49 Q C -2.022 173.922 176.000 -0.094 0.000 1.011 49 Q CA -0.645 55.108 55.803 -0.084 0.000 0.740 49 Q CB 2.082 30.861 28.738 0.069 0.000 1.250 49 Q HN 0.773 nan 8.270 nan 0.000 0.458 50 L N 3.184 124.328 121.223 -0.132 0.000 2.322 50 L HA 0.666 5.007 4.340 0.002 0.000 0.281 50 L C -1.175 175.624 176.870 -0.120 0.000 1.014 50 L CA 0.186 54.946 54.840 -0.132 0.000 0.815 50 L CB 2.254 44.185 42.059 -0.214 0.000 1.247 50 L HN 0.463 nan 8.230 nan 0.000 0.421 51 T N 6.475 120.915 114.554 -0.189 0.000 2.841 51 T HA 0.619 4.970 4.350 0.002 0.000 0.285 51 T C -0.767 173.824 174.700 -0.182 0.000 0.991 51 T CA -0.237 61.720 62.100 -0.238 0.000 0.966 51 T CB 0.887 69.452 68.868 -0.505 0.000 0.962 51 T HN 0.496 nan 8.240 nan 0.000 0.438 52 L N 3.687 124.899 121.223 -0.018 0.000 2.415 52 L HA 0.496 4.837 4.340 0.002 0.000 0.268 52 L C 0.255 177.225 176.870 0.166 0.000 0.984 52 L CA -0.762 54.137 54.840 0.098 0.000 0.853 52 L CB 1.617 43.843 42.059 0.278 0.000 1.215 52 L HN 0.364 nan 8.230 nan 0.000 0.419 53 R N 0.583 121.126 120.500 0.072 0.000 2.490 53 R HA 0.142 4.483 4.340 0.002 0.000 0.278 53 R C 1.387 177.732 176.300 0.075 0.000 1.069 53 R CA 0.141 56.251 56.100 0.016 0.000 1.080 53 R CB 1.460 31.743 30.300 -0.028 0.000 1.030 53 R HN 0.761 nan 8.270 nan 0.000 0.491 54 S N 1.602 117.161 115.700 -0.234 0.000 2.383 54 S HA -0.197 4.274 4.470 0.002 0.000 0.229 54 S C 1.215 175.824 174.600 0.016 0.000 1.030 54 S CA 1.332 59.240 58.200 -0.487 0.000 1.002 54 S CB -0.134 62.518 63.200 -0.912 0.000 0.829 54 S HN 0.607 nan 8.310 nan 0.000 0.467 55 E N 1.859 122.063 120.200 0.008 0.000 2.209 55 E HA 0.042 4.393 4.350 0.002 0.000 0.196 55 E C 2.023 178.672 176.600 0.081 0.000 0.993 55 E CA 1.022 57.449 56.400 0.046 0.000 0.819 55 E CB -0.964 28.743 29.700 0.013 0.000 0.745 55 E HN 0.714 nan 8.360 nan 0.000 0.477 56 G N -0.720 108.127 108.800 0.079 0.000 2.813 56 G HA2 0.002 3.963 3.960 0.002 0.000 0.209 56 G HA3 0.002 3.963 3.960 0.002 0.000 0.209 56 G C -0.138 174.685 174.900 -0.128 0.000 1.150 56 G CA -0.207 44.861 45.100 -0.053 0.000 0.785 56 G HN 0.031 nan 8.290 nan 0.000 0.535 57 F N 0.897 120.891 119.950 0.074 0.000 2.422 57 F HA 0.244 4.772 4.527 0.003 0.000 0.333 57 F C 1.466 177.320 175.800 0.091 0.000 1.095 57 F CA -1.724 56.346 58.000 0.117 0.000 1.038 57 F CB 1.425 40.563 39.000 0.230 0.000 1.156 57 F HN 0.089 nan 8.300 nan 0.000 0.483 58 D N -0.167 120.373 120.400 0.234 0.000 2.264 58 D HA -0.098 4.543 4.640 0.002 0.000 0.208 58 D C 0.090 176.484 176.300 0.157 0.000 0.966 58 D CA 0.978 55.069 54.000 0.152 0.000 0.864 58 D CB 0.154 41.010 40.800 0.093 0.000 0.933 58 D HN 0.381 nan 8.370 nan 0.000 0.499 59 T N -0.591 114.080 114.554 0.195 0.000 2.881 59 T HA 0.402 4.753 4.350 0.002 0.000 0.290 59 T C -1.938 172.857 174.700 0.159 0.000 1.000 59 T CA -0.569 61.612 62.100 0.135 0.000 0.978 59 T CB 1.787 70.684 68.868 0.049 0.000 0.997 59 T HN 0.104 nan 8.240 nan 0.000 0.443 60 Y N 2.864 123.154 120.300 -0.016 0.000 2.323 60 Y HA 0.547 5.098 4.550 0.001 0.000 0.322 60 Y C -0.758 175.118 175.900 -0.041 0.000 1.133 60 Y CA -0.782 57.269 58.100 -0.082 0.000 1.093 60 Y CB 0.996 39.411 38.460 -0.075 0.000 1.203 60 Y HN 0.482 nan 8.280 nan 0.000 0.427 61 R N 5.595 125.903 120.500 -0.320 0.000 2.483 61 R HA 0.648 4.989 4.340 0.002 0.000 0.303 61 R C -2.002 174.239 176.300 -0.098 0.000 0.987 61 R CA -0.502 55.526 56.100 -0.121 0.000 0.881 61 R CB 1.257 31.478 30.300 -0.132 0.000 1.177 61 R HN 0.744 nan 8.270 nan 0.000 0.451 62 C N 4.813 124.160 119.300 0.079 0.000 2.383 62 C HA 0.375 4.836 4.460 0.002 0.000 0.330 62 C C 0.449 175.489 174.990 0.084 0.000 1.168 62 C CA -0.635 58.458 59.018 0.125 0.000 1.374 62 C CB 0.657 28.508 27.740 0.186 0.000 2.014 62 C HN 0.869 nan 8.230 nan 0.000 0.439 63 D N 2.503 122.937 120.400 0.057 0.000 2.305 63 D HA 0.122 4.763 4.640 0.002 0.000 0.206 63 D C 0.577 176.896 176.300 0.031 0.000 0.974 63 D CA 0.931 54.953 54.000 0.037 0.000 0.871 63 D CB 0.322 41.135 40.800 0.021 0.000 0.947 63 D HN 0.639 nan 8.370 nan 0.000 0.516 64 R N 0.408 120.926 120.500 0.030 0.000 2.566 64 R HA 0.239 4.580 4.340 0.002 0.000 0.271 64 R C -1.035 175.271 176.300 0.010 0.000 1.071 64 R CA -0.834 55.277 56.100 0.019 0.000 0.915 64 R CB 1.300 31.608 30.300 0.013 0.000 1.228 64 R HN -0.180 nan 8.270 nan 0.000 0.449 65 N N 1.740 120.443 118.700 0.004 0.000 2.293 65 N HA 0.019 4.760 4.740 0.002 0.000 0.253 65 N C -0.714 174.785 175.510 -0.018 0.000 1.248 65 N CA 0.706 53.751 53.050 -0.010 0.000 0.845 65 N CB 0.427 38.912 38.487 -0.004 0.000 1.073 65 N HN 0.376 nan 8.380 nan 0.000 0.464 66 L N 0.540 121.739 121.223 -0.041 0.000 2.393 66 L HA 0.716 5.057 4.340 0.002 0.000 0.260 66 L C -0.904 175.949 176.870 -0.028 0.000 1.002 66 L CA -0.961 53.854 54.840 -0.041 0.000 0.818 66 L CB 1.869 43.876 42.059 -0.086 0.000 1.369 66 L HN 0.565 nan 8.230 nan 0.000 0.412 67 A N 4.707 127.526 122.820 -0.002 0.000 2.545 67 A HA 0.648 4.969 4.320 0.002 0.000 0.300 67 A C -0.764 176.850 177.584 0.051 0.000 1.252 67 A CA -0.512 51.540 52.037 0.025 0.000 0.753 67 A CB 0.606 19.617 19.000 0.018 0.000 1.144 67 A HN 0.623 nan 8.150 nan 0.000 0.457 68 M N 2.109 121.766 119.600 0.095 0.000 2.238 68 M HA 0.502 4.983 4.480 0.002 0.000 0.350 68 M C 0.517 176.924 176.300 0.179 0.000 1.138 68 M CA -0.446 54.914 55.300 0.102 0.000 1.040 68 M CB 1.811 34.441 32.600 0.050 0.000 1.639 68 M HN 0.593 nan 8.290 nan 0.000 0.451 69 G N 2.777 111.651 108.800 0.123 0.000 2.393 69 G HA2 0.518 4.479 3.960 0.002 0.000 0.311 69 G HA3 0.518 4.479 3.960 0.002 0.000 0.311 69 G C -0.684 174.300 174.900 0.139 0.000 1.067 69 G CA -0.352 44.826 45.100 0.129 0.000 1.000 69 G HN 0.553 nan 8.290 nan 0.000 0.422 70 V N 3.575 123.622 119.914 0.222 0.000 2.448 70 V HA 0.245 4.366 4.120 0.002 0.000 0.295 70 V C -0.071 176.133 176.094 0.184 0.000 1.025 70 V CA -1.405 61.020 62.300 0.209 0.000 0.859 70 V CB 1.770 33.796 31.823 0.339 0.000 0.988 70 V HN 0.739 nan 8.190 nan 0.000 0.431 71 N N 4.565 123.336 118.700 0.119 0.000 2.421 71 N HA 0.170 4.911 4.740 0.002 0.000 0.260 71 N C 0.736 176.314 175.510 0.113 0.000 1.173 71 N CA 0.066 53.175 53.050 0.098 0.000 0.960 71 N CB 0.812 39.337 38.487 0.065 0.000 1.273 71 N HN 0.663 nan 8.380 nan 0.000 0.497 72 L N 2.217 123.522 121.223 0.137 0.000 2.201 72 L HA -0.098 4.243 4.340 0.002 0.000 0.212 72 L C 2.051 178.983 176.870 0.103 0.000 1.105 72 L CA 0.872 55.808 54.840 0.159 0.000 0.775 72 L CB -0.529 41.628 42.059 0.163 0.000 0.913 72 L HN 0.418 nan 8.230 nan 0.000 0.440 73 T N -0.925 113.672 114.554 0.072 0.000 2.699 73 T HA -0.195 4.156 4.350 0.002 0.000 0.268 73 T C 2.123 176.849 174.700 0.043 0.000 1.036 73 T CA 1.906 64.036 62.100 0.050 0.000 1.147 73 T CB -0.218 68.673 68.868 0.038 0.000 0.862 73 T HN 0.308 nan 8.240 nan 0.000 0.446 74 S N 0.738 116.465 115.700 0.046 0.000 2.395 74 S HA 0.145 4.616 4.470 0.002 0.000 0.225 74 S C 2.001 176.617 174.600 0.026 0.000 1.027 74 S CA 0.595 58.813 58.200 0.030 0.000 0.965 74 S CB -0.333 62.886 63.200 0.031 0.000 0.812 74 S HN 0.383 nan 8.310 nan 0.000 0.482 75 M N 1.287 120.915 119.600 0.047 0.000 2.213 75 M HA -0.099 4.382 4.480 0.002 0.000 0.263 75 M C 2.231 178.558 176.300 0.045 0.000 1.062 75 M CA 1.261 56.587 55.300 0.044 0.000 1.105 75 M CB -0.142 32.500 32.600 0.070 0.000 1.385 75 M HN 0.373 nan 8.290 nan 0.000 0.417 76 S N 0.000 115.730 115.700 0.050 0.000 2.406 76 S HA -0.077 4.394 4.470 0.002 0.000 0.224 76 S C 1.710 176.312 174.600 0.003 0.000 1.030 76 S CA 0.926 59.148 58.200 0.035 0.000 0.958 76 S CB -0.052 63.176 63.200 0.047 0.000 0.811 76 S HN 0.485 nan 8.310 nan 0.000 0.489 77 K N 0.609 121.008 120.400 -0.002 0.000 2.044 77 K HA -0.066 4.255 4.320 0.002 0.000 0.210 77 K C 1.937 178.498 176.600 -0.065 0.000 1.049 77 K CA 1.917 58.189 56.287 -0.025 0.000 0.927 77 K CB -0.384 32.105 32.500 -0.018 0.000 0.713 77 K HN 0.433 nan 8.250 nan 0.000 0.443 78 I N 0.867 121.392 120.570 -0.075 0.000 2.315 78 I HA -0.246 3.925 4.170 0.002 0.000 0.248 78 I C 1.989 178.065 176.117 -0.068 0.000 1.117 78 I CA 0.966 62.172 61.300 -0.157 0.000 1.404 78 I CB -0.071 37.850 38.000 -0.130 0.000 1.071 78 I HN 0.102 nan 8.210 nan 0.000 0.419 79 L N 0.387 121.601 121.223 -0.014 0.000 2.456 79 L HA -0.146 4.195 4.340 0.002 0.000 0.224 79 L C 2.183 178.947 176.870 -0.176 0.000 1.148 79 L CA 1.037 55.833 54.840 -0.073 0.000 0.825 79 L CB -0.326 41.717 42.059 -0.027 0.000 0.937 79 L HN 0.155 nan 8.230 nan 0.000 0.450 80 K N -1.163 119.169 120.400 -0.113 0.000 2.296 80 K HA -0.035 4.286 4.320 0.002 0.000 0.200 80 K C 1.641 178.179 176.600 -0.104 0.000 1.048 80 K CA 0.716 56.944 56.287 -0.098 0.000 0.966 80 K CB -0.070 32.396 32.500 -0.058 0.000 0.754 80 K HN 0.364 nan 8.250 nan 0.000 0.466 81 C N 1.200 120.435 119.300 -0.109 0.000 2.573 81 C HA 0.293 4.754 4.460 0.002 0.000 0.273 81 C C 1.023 176.008 174.990 -0.008 0.000 1.346 81 C CA -0.926 58.088 59.018 -0.006 0.000 1.702 81 C CB -1.436 26.309 27.740 0.009 0.000 1.751 81 C HN 0.263 nan 8.230 nan 0.000 0.583 82 A N 0.802 123.404 122.820 -0.363 0.000 2.292 82 A HA 0.635 4.956 4.320 0.002 0.000 0.319 82 A C 0.690 178.110 177.584 -0.273 0.000 1.206 82 A CA 0.084 51.763 52.037 -0.598 0.000 0.835 82 A CB 0.209 18.404 19.000 -1.342 0.000 1.164 82 A HN 0.459 nan 8.150 nan 0.000 0.505 83 G N 0.837 109.550 108.800 -0.145 0.000 2.690 83 G HA2 0.130 4.091 3.960 0.002 0.000 0.239 83 G HA3 0.130 4.091 3.960 0.002 0.000 0.239 83 G C 0.456 175.295 174.900 -0.103 0.000 1.233 83 G CA -0.018 45.030 45.100 -0.087 0.000 0.847 83 G HN 0.869 nan 8.290 nan 0.000 0.588 84 N N -0.458 118.202 118.700 -0.066 0.000 2.459 84 N HA -0.042 4.699 4.740 0.002 0.000 0.181 84 N C 1.464 176.949 175.510 -0.042 0.000 1.046 84 N CA 0.415 53.431 53.050 -0.057 0.000 0.904 84 N CB 0.287 38.751 38.487 -0.039 0.000 0.964 84 N HN 0.367 nan 8.380 nan 0.000 0.444 85 E N 0.435 120.617 120.200 -0.031 0.000 2.472 85 E HA 0.056 4.407 4.350 0.002 0.000 0.196 85 E C -0.542 176.054 176.600 -0.008 0.000 1.033 85 E CA 0.209 56.600 56.400 -0.015 0.000 0.886 85 E CB -0.023 29.674 29.700 -0.006 0.000 0.944 85 E HN 0.265 nan 8.360 nan 0.000 0.492 86 D N 0.383 120.772 120.400 -0.019 0.000 2.443 86 D HA 0.043 4.684 4.640 0.002 0.000 0.239 86 D C 0.101 176.419 176.300 0.029 0.000 1.136 86 D CA 0.128 54.133 54.000 0.008 0.000 0.879 86 D CB 0.668 41.456 40.800 -0.021 0.000 1.195 86 D HN -0.048 nan 8.370 nan 0.000 0.443 87 I N 2.677 123.286 120.570 0.065 0.000 2.441 87 I HA 0.154 4.325 4.170 0.002 0.000 0.287 87 I C 0.253 176.458 176.117 0.148 0.000 1.049 87 I CA 0.018 61.368 61.300 0.083 0.000 1.381 87 I CB 0.563 38.607 38.000 0.072 0.000 1.409 87 I HN 0.124 nan 8.210 nan 0.000 0.523 88 I N 5.805 126.472 120.570 0.162 0.000 2.378 88 I HA 0.314 4.485 4.170 0.002 0.000 0.291 88 I C -0.195 176.034 176.117 0.188 0.000 0.992 88 I CA -0.360 61.093 61.300 0.256 0.000 1.154 88 I CB 1.601 39.760 38.000 0.264 0.000 1.315 88 I HN 0.480 nan 8.210 nan 0.000 0.448 89 T N 7.088 121.720 114.554 0.130 0.000 2.859 89 T HA 0.653 5.004 4.350 0.002 0.000 0.281 89 T C -0.277 174.406 174.700 -0.029 0.000 1.005 89 T CA -0.476 61.640 62.100 0.026 0.000 1.025 89 T CB 1.508 70.354 68.868 -0.037 0.000 0.977 89 T HN 0.285 nan 8.240 nan 0.000 0.458 90 L N 2.656 123.807 121.223 -0.121 0.000 2.362 90 L HA 0.730 5.071 4.340 0.002 0.000 0.271 90 L C -0.064 176.553 176.870 -0.421 0.000 1.002 90 L CA -0.893 53.851 54.840 -0.160 0.000 0.818 90 L CB 2.097 44.152 42.059 -0.007 0.000 1.298 90 L HN 0.424 nan 8.230 nan 0.000 0.420 91 R N 2.230 122.560 120.500 -0.285 0.000 2.515 91 R HA 0.787 5.128 4.340 0.002 0.000 0.278 91 R C -1.947 174.279 176.300 -0.123 0.000 1.107 91 R CA -0.341 55.569 56.100 -0.318 0.000 0.945 91 R CB 2.172 32.325 30.300 -0.245 0.000 1.219 91 R HN 0.778 nan 8.270 nan 0.000 0.434 92 A N 3.256 126.051 122.820 -0.041 0.000 2.515 92 A HA 0.536 4.857 4.320 0.002 0.000 0.298 92 A C -1.210 176.387 177.584 0.022 0.000 1.059 92 A CA -0.828 51.227 52.037 0.031 0.000 0.698 92 A CB 1.816 20.883 19.000 0.111 0.000 1.289 92 A HN 0.600 nan 8.150 nan 0.000 0.404 93 E N 0.714 120.916 120.200 0.003 0.000 2.343 93 E HA 0.154 4.505 4.350 0.002 0.000 0.269 93 E C -0.125 176.485 176.600 0.015 0.000 1.047 93 E CA -0.392 56.008 56.400 0.000 0.000 0.874 93 E CB 0.997 30.690 29.700 -0.012 0.000 1.033 93 E HN 0.584 nan 8.360 nan 0.000 0.409 94 D N 0.790 121.198 120.400 0.014 0.000 2.218 94 D HA -0.160 4.481 4.640 0.002 0.000 0.204 94 D C 0.659 176.965 176.300 0.010 0.000 0.976 94 D CA 0.892 54.902 54.000 0.017 0.000 0.853 94 D CB -0.114 40.694 40.800 0.013 0.000 0.939 94 D HN 0.325 nan 8.370 nan 0.000 0.481 95 N N 0.756 119.459 118.700 0.006 0.000 2.434 95 N HA 0.117 4.858 4.740 0.002 0.000 0.273 95 N C -0.792 174.721 175.510 0.006 0.000 1.210 95 N CA -0.140 52.912 53.050 0.004 0.000 0.992 95 N CB 0.231 38.719 38.487 0.001 0.000 1.355 95 N HN -0.126 nan 8.380 nan 0.000 0.495 96 A N 3.311 126.136 122.820 0.009 0.000 2.906 96 A HA 0.129 4.450 4.320 0.002 0.000 0.289 96 A C 0.342 177.931 177.584 0.008 0.000 1.675 96 A CA -0.441 51.602 52.037 0.010 0.000 1.372 96 A CB -0.131 18.876 19.000 0.013 0.000 1.091 96 A HN 0.728 nan 8.150 nan 0.000 0.579 97 D N 0.312 120.714 120.400 0.004 0.000 2.355 97 D HA 0.091 4.732 4.640 0.002 0.000 0.206 97 D C 0.291 176.591 176.300 0.000 0.000 1.010 97 D CA 1.243 55.245 54.000 0.003 0.000 0.875 97 D CB 0.593 41.394 40.800 0.001 0.000 0.966 97 D HN 0.433 nan 8.370 nan 0.000 0.512 98 T N 0.272 114.823 114.554 -0.005 0.000 2.883 98 T HA 0.518 4.869 4.350 0.002 0.000 0.301 98 T C -1.401 173.288 174.700 -0.018 0.000 1.158 98 T CA -0.622 61.471 62.100 -0.012 0.000 1.007 98 T CB 2.497 71.356 68.868 -0.016 0.000 1.186 98 T HN -0.150 nan 8.240 nan 0.000 0.499 99 L N 2.167 123.373 121.223 -0.029 0.000 2.385 99 L HA 0.894 5.235 4.340 0.002 0.000 0.273 99 L C -0.688 176.150 176.870 -0.053 0.000 0.990 99 L CA -0.628 54.186 54.840 -0.043 0.000 0.821 99 L CB 1.128 43.145 42.059 -0.071 0.000 1.279 99 L HN 0.803 nan 8.230 nan 0.000 0.412 100 A N 5.200 127.977 122.820 -0.070 0.000 2.301 100 A HA 0.785 5.106 4.320 0.002 0.000 0.312 100 A C -1.314 176.202 177.584 -0.113 0.000 1.182 100 A CA -0.394 51.587 52.037 -0.093 0.000 0.826 100 A CB 0.486 19.421 19.000 -0.110 0.000 1.134 100 A HN 0.620 nan 8.150 nan 0.000 0.501 101 L N 2.797 123.932 121.223 -0.147 0.000 2.343 101 L HA 0.498 4.839 4.340 0.002 0.000 0.278 101 L C -0.473 176.132 176.870 -0.441 0.000 0.996 101 L CA -0.280 54.432 54.840 -0.214 0.000 0.831 101 L CB 1.708 43.674 42.059 -0.155 0.000 1.232 101 L HN 0.378 nan 8.230 nan 0.000 0.413 102 V N 3.526 123.247 119.914 -0.323 0.000 2.398 102 V HA 0.514 4.635 4.120 0.002 0.000 0.286 102 V C -0.724 175.303 176.094 -0.113 0.000 1.026 102 V CA -0.412 61.711 62.300 -0.294 0.000 0.868 102 V CB 1.393 33.130 31.823 -0.142 0.000 0.982 102 V HN 0.354 nan 8.190 nan 0.000 0.443 103 F N 2.668 122.650 119.950 0.053 0.000 2.427 103 F HA 0.548 5.076 4.527 0.002 0.000 0.348 103 F C 0.261 176.081 175.800 0.034 0.000 1.125 103 F CA -1.376 56.661 58.000 0.060 0.000 0.989 103 F CB 1.420 40.484 39.000 0.107 0.000 1.165 103 F HN 0.483 nan 8.300 nan 0.000 0.442 104 E N 1.956 122.280 120.200 0.207 0.000 2.176 104 E HA 0.706 5.057 4.350 0.002 0.000 0.267 104 E C -0.739 175.914 176.600 0.088 0.000 0.893 104 E CA -0.851 55.616 56.400 0.111 0.000 0.761 104 E CB 1.723 31.465 29.700 0.071 0.000 1.133 104 E HN 0.745 nan 8.360 nan 0.000 0.409 105 A N 5.723 128.584 122.820 0.068 0.000 2.498 105 A HA 0.188 4.510 4.320 0.002 0.000 0.239 105 A C -1.559 176.046 177.584 0.035 0.000 1.068 105 A CA -0.997 51.068 52.037 0.046 0.000 0.766 105 A CB -0.006 19.017 19.000 0.039 0.000 1.003 105 A HN 0.621 nan 8.150 nan 0.000 0.497 106 P HA -0.241 nan 4.420 nan 0.000 0.215 106 P C 0.838 178.149 177.300 0.018 0.000 1.163 106 P CA 1.946 65.059 63.100 0.022 0.000 0.894 106 P CB -0.315 31.394 31.700 0.016 0.000 0.791 107 N N 0.122 118.832 118.700 0.016 0.000 2.635 107 N HA -0.180 4.561 4.740 0.002 0.000 0.191 107 N C 1.208 176.726 175.510 0.014 0.000 1.155 107 N CA 0.962 54.020 53.050 0.013 0.000 0.927 107 N CB -1.202 37.292 38.487 0.012 0.000 0.976 107 N HN 0.290 nan 8.380 nan 0.000 0.448 108 Q N -1.523 118.288 119.800 0.017 0.000 2.284 108 Q HA -0.365 3.976 4.340 0.002 0.000 0.205 108 Q C 0.826 176.834 176.000 0.013 0.000 0.682 108 Q CA 1.586 57.399 55.803 0.016 0.000 1.401 108 Q CB -1.476 27.269 28.738 0.011 0.000 1.643 108 Q HN 0.707 nan 8.270 nan 0.000 0.717 109 E N 0.955 121.163 120.200 0.013 0.000 2.268 109 E HA -0.064 4.287 4.350 0.002 0.000 0.195 109 E C 0.288 176.895 176.600 0.011 0.000 0.995 109 E CA 0.999 57.406 56.400 0.010 0.000 0.836 109 E CB 0.246 29.952 29.700 0.010 0.000 0.763 109 E HN 0.196 nan 8.360 nan 0.000 0.491 110 K N 0.208 120.619 120.400 0.019 0.000 2.426 110 K HA 0.364 4.685 4.320 0.002 0.000 0.254 110 K C -1.803 174.816 176.600 0.032 0.000 0.936 110 K CA -0.699 55.602 56.287 0.024 0.000 0.801 110 K CB 1.915 34.437 32.500 0.035 0.000 1.139 110 K HN -0.110 nan 8.250 nan 0.000 0.424 111 V N 2.257 122.179 119.914 0.014 0.000 2.638 111 V HA 0.407 4.528 4.120 0.002 0.000 0.306 111 V C -0.847 175.227 176.094 -0.034 0.000 1.052 111 V CA -0.890 61.413 62.300 0.005 0.000 0.885 111 V CB 1.916 33.728 31.823 -0.019 0.000 0.999 111 V HN 0.790 nan 8.190 nan 0.000 0.424 112 S N 3.074 118.751 115.700 -0.038 0.000 2.519 112 S HA 0.470 4.941 4.470 0.002 0.000 0.309 112 S C -0.909 173.482 174.600 -0.348 0.000 1.100 112 S CA -0.621 57.485 58.200 -0.158 0.000 1.059 112 S CB 1.459 64.706 63.200 0.078 0.000 1.008 112 S HN 0.882 nan 8.310 nan 0.000 0.478 113 D N 2.140 122.250 120.400 -0.484 0.000 2.344 113 D HA 0.344 4.985 4.640 0.002 0.000 0.239 113 D C -1.455 174.449 176.300 -0.660 0.000 1.064 113 D CA -0.243 53.485 54.000 -0.454 0.000 0.829 113 D CB 0.808 41.445 40.800 -0.272 0.000 1.129 113 D HN 0.421 nan 8.370 nan 0.000 0.506 114 Y N 1.342 121.470 120.300 -0.287 0.000 2.446 114 Y HA 0.285 4.836 4.550 0.001 0.000 0.345 114 Y C 0.233 176.041 175.900 -0.154 0.000 0.984 114 Y CA -0.931 57.052 58.100 -0.195 0.000 1.058 114 Y CB 2.042 40.381 38.460 -0.202 0.000 1.220 114 Y HN 0.319 nan 8.280 nan 0.000 0.455 115 E N 3.920 124.151 120.200 0.053 0.000 2.165 115 E HA 0.414 4.765 4.350 0.002 0.000 0.266 115 E C -1.397 175.220 176.600 0.028 0.000 0.889 115 E CA -0.629 55.776 56.400 0.008 0.000 0.756 115 E CB 1.028 30.716 29.700 -0.019 0.000 1.131 115 E HN 0.638 nan 8.360 nan 0.000 0.411 116 M N 4.123 123.728 119.600 0.008 0.000 2.205 116 M HA 0.326 4.807 4.480 0.002 0.000 0.344 116 M C -0.795 175.506 176.300 0.001 0.000 1.085 116 M CA -0.718 54.587 55.300 0.008 0.000 1.001 116 M CB 1.140 33.737 32.600 -0.005 0.000 1.626 116 M HN 0.342 nan 8.290 nan 0.000 0.442 117 K N 4.612 125.018 120.400 0.009 0.000 2.412 117 K HA 0.243 4.564 4.320 0.002 0.000 0.284 117 K C -0.619 175.989 176.600 0.012 0.000 1.046 117 K CA 0.140 56.433 56.287 0.009 0.000 0.999 117 K CB 0.406 32.914 32.500 0.013 0.000 0.941 117 K HN 0.627 nan 8.250 nan 0.000 0.474 118 L N 2.849 124.078 121.223 0.011 0.000 2.469 118 L HA 0.463 4.804 4.340 0.002 0.000 0.253 118 L C 0.209 177.095 176.870 0.028 0.000 1.143 118 L CA -0.748 54.104 54.840 0.019 0.000 0.804 118 L CB 0.794 42.861 42.059 0.014 0.000 1.214 118 L HN 0.571 nan 8.230 nan 0.000 0.476 119 M N 0.131 119.755 119.600 0.039 0.000 2.658 119 M HA 0.239 4.720 4.480 0.002 0.000 0.295 119 M C -1.680 174.643 176.300 0.039 0.000 1.248 119 M CA -0.800 54.524 55.300 0.040 0.000 0.843 119 M CB 2.426 35.055 32.600 0.049 0.000 1.749 119 M HN 0.518 nan 8.290 nan 0.000 0.464 120 D N 2.462 122.882 120.400 0.033 0.000 2.336 120 D HA 0.432 5.073 4.640 0.002 0.000 0.249 120 D C -1.289 175.031 176.300 0.033 0.000 1.213 120 D CA -0.189 53.829 54.000 0.029 0.000 0.870 120 D CB 0.431 41.245 40.800 0.023 0.000 1.076 120 D HN 0.155 nan 8.370 nan 0.000 0.483 121 L N 2.860 124.104 121.223 0.034 0.000 2.471 121 L HA 0.257 4.598 4.340 0.002 0.000 0.263 121 L C -1.042 175.844 176.870 0.027 0.000 0.985 121 L CA -0.692 54.169 54.840 0.035 0.000 0.868 121 L CB 1.491 43.577 42.059 0.045 0.000 1.203 121 L HN 0.277 nan 8.230 nan 0.000 0.429 122 D N 3.019 123.433 120.400 0.024 0.000 2.343 122 D HA 0.483 5.124 4.640 0.002 0.000 0.255 122 D C -0.270 176.040 176.300 0.017 0.000 1.187 122 D CA 0.372 54.383 54.000 0.018 0.000 0.875 122 D CB 1.374 42.184 40.800 0.017 0.000 1.136 122 D HN 0.211 nan 8.370 nan 0.000 0.469 123 V N -0.264 119.655 119.914 0.009 0.000 2.733 123 V HA 0.394 4.515 4.120 0.002 0.000 0.306 123 V C -0.250 175.838 176.094 -0.010 0.000 1.084 123 V CA -1.052 61.248 62.300 0.001 0.000 0.905 123 V CB 2.060 33.880 31.823 -0.005 0.000 1.010 123 V HN 0.256 nan 8.190 nan 0.000 0.424 124 E N 2.691 122.882 120.200 -0.016 0.000 1.924 124 E HA 0.269 4.620 4.350 0.002 0.000 0.261 124 E C -0.051 176.526 176.600 -0.038 0.000 1.088 124 E CA -0.391 55.995 56.400 -0.023 0.000 0.909 124 E CB 1.053 30.741 29.700 -0.020 0.000 1.112 124 E HN 0.794 nan 8.360 nan 0.000 0.425 125 Q N 2.252 122.029 119.800 -0.038 0.000 2.636 125 Q HA -0.137 4.204 4.340 0.002 0.000 0.384 125 Q C -1.030 174.934 176.000 -0.060 0.000 1.200 125 Q CA 0.931 56.704 55.803 -0.050 0.000 1.120 125 Q CB 0.406 29.119 28.738 -0.042 0.000 1.170 125 Q HN 0.480 nan 8.270 nan 0.000 0.445 126 L N 2.110 123.286 121.223 -0.077 0.000 2.330 126 L HA 0.685 5.026 4.340 0.002 0.000 0.271 126 L C 0.444 177.260 176.870 -0.091 0.000 1.013 126 L CA -0.739 54.047 54.840 -0.090 0.000 0.816 126 L CB 2.022 44.009 42.059 -0.120 0.000 1.287 126 L HN 0.760 nan 8.230 nan 0.000 0.435 127 G N 2.194 110.942 108.800 -0.087 0.000 2.322 127 G HA2 0.525 4.486 3.960 0.002 0.000 0.309 127 G HA3 0.525 4.486 3.960 0.002 0.000 0.309 127 G C -0.355 174.480 174.900 -0.108 0.000 1.121 127 G CA -0.334 44.717 45.100 -0.082 0.000 0.886 127 G HN 0.323 nan 8.290 nan 0.000 0.447 128 I N 4.678 125.179 120.570 -0.116 0.000 2.417 128 I HA 0.194 4.365 4.170 0.002 0.000 0.283 128 I C -1.464 174.600 176.117 -0.087 0.000 1.121 128 I CA -2.134 59.077 61.300 -0.148 0.000 1.211 128 I CB -0.270 37.614 38.000 -0.194 0.000 1.492 128 I HN 0.356 nan 8.210 nan 0.000 0.522 129 P HA -0.026 nan 4.420 nan 0.000 0.271 129 P C 0.022 177.296 177.300 -0.044 0.000 1.212 129 P CA 0.059 63.128 63.100 -0.052 0.000 0.788 129 P CB 0.877 32.546 31.700 -0.051 0.000 0.865 130 E N 0.449 120.625 120.200 -0.040 0.000 2.376 130 E HA 0.108 4.459 4.350 0.002 0.000 0.266 130 E C 0.026 176.580 176.600 -0.077 0.000 1.009 130 E CA 0.073 56.449 56.400 -0.040 0.000 0.902 130 E CB 0.341 30.020 29.700 -0.035 0.000 0.972 130 E HN 0.265 nan 8.360 nan 0.000 0.439 131 Q N 2.675 122.412 119.800 -0.104 0.000 2.321 131 Q HA 0.238 4.579 4.340 0.002 0.000 0.270 131 Q C -1.566 174.178 176.000 -0.426 0.000 1.032 131 Q CA -0.608 55.024 55.803 -0.285 0.000 0.784 131 Q CB 1.599 30.137 28.738 -0.333 0.000 1.264 131 Q HN 0.408 nan 8.270 nan 0.000 0.448 132 E N 2.325 122.276 120.200 -0.415 0.000 2.202 132 E HA 0.464 4.815 4.350 0.002 0.000 0.272 132 E C -1.604 174.711 176.600 -0.474 0.000 0.951 132 E CA -0.417 55.788 56.400 -0.325 0.000 0.813 132 E CB 0.865 30.489 29.700 -0.127 0.000 1.151 132 E HN 0.599 nan 8.360 nan 0.000 0.398 133 Y N 2.010 122.310 120.300 0.001 0.000 2.341 133 Y HA 0.231 4.782 4.550 0.002 0.000 0.338 133 Y C 1.195 177.095 175.900 -0.001 0.000 0.965 133 Y CA -0.572 57.530 58.100 0.003 0.000 1.108 133 Y CB 2.258 40.715 38.460 -0.005 0.000 1.180 133 Y HN 0.566 nan 8.280 nan 0.000 0.458 134 S N 0.865 116.657 115.700 0.152 0.000 2.383 134 S HA -0.166 4.305 4.470 0.002 0.000 0.229 134 S C 0.318 174.964 174.600 0.077 0.000 1.030 134 S CA 0.911 59.163 58.200 0.087 0.000 1.002 134 S CB -0.053 63.190 63.200 0.071 0.000 0.829 134 S HN 0.659 nan 8.310 nan 0.000 0.467 135 c N 1.949 120.605 118.600 0.094 0.000 2.432 135 c HA 0.681 5.252 4.570 0.002 0.000 0.334 135 c C -0.865 173.229 174.090 0.007 0.000 1.155 135 c CA -0.666 55.687 56.329 0.040 0.000 1.335 135 c CB 0.321 42.845 42.510 0.023 0.000 1.964 135 c HN 0.162 nan 8.230 nan 0.000 0.444 136 V N 6.445 126.349 119.914 -0.017 0.000 2.495 136 V HA 0.640 4.761 4.120 0.002 0.000 0.298 136 V C -0.379 175.674 176.094 -0.069 0.000 1.031 136 V CA -0.463 61.793 62.300 -0.073 0.000 0.871 136 V CB 1.782 33.568 31.823 -0.062 0.000 0.988 136 V HN 0.652 nan 8.190 nan 0.000 0.432 137 V N 4.766 124.620 119.914 -0.100 0.000 2.483 137 V HA 0.480 4.601 4.120 0.002 0.000 0.297 137 V C -0.199 175.831 176.094 -0.107 0.000 1.027 137 V CA -0.794 61.463 62.300 -0.072 0.000 0.855 137 V CB 1.820 33.623 31.823 -0.033 0.000 0.995 137 V HN 0.867 nan 8.190 nan 0.000 0.424 138 K N 6.963 127.317 120.400 -0.076 0.000 2.274 138 K HA 0.875 5.196 4.320 0.002 0.000 0.262 138 K C -0.754 175.815 176.600 -0.051 0.000 0.961 138 K CA -0.561 55.673 56.287 -0.088 0.000 0.833 138 K CB 1.356 33.814 32.500 -0.070 0.000 1.102 138 K HN 0.846 nan 8.250 nan 0.000 0.436 139 M N 2.082 121.645 119.600 -0.061 0.000 2.732 139 M HA 0.475 4.956 4.480 0.002 0.000 0.272 139 M C -2.933 173.362 176.300 -0.007 0.000 1.203 139 M CA -2.041 53.252 55.300 -0.011 0.000 0.841 139 M CB 2.210 34.830 32.600 0.033 0.000 1.685 139 M HN 0.185 nan 8.290 nan 0.000 0.492 140 P HA 0.110 nan 4.420 nan 0.000 0.265 140 P C 0.422 177.765 177.300 0.071 0.000 1.193 140 P CA 0.177 63.300 63.100 0.038 0.000 0.765 140 P CB 0.834 32.557 31.700 0.039 0.000 0.823 141 S N 2.335 118.089 115.700 0.089 0.000 2.383 141 S HA -0.140 4.331 4.470 0.002 0.000 0.229 141 S C 2.121 176.838 174.600 0.195 0.000 1.030 141 S CA 1.398 59.704 58.200 0.178 0.000 1.002 141 S CB -1.524 61.828 63.200 0.254 0.000 0.829 141 S HN 0.548 nan 8.310 nan 0.000 0.467 142 G N 1.116 109.984 108.800 0.114 0.000 2.464 142 G HA2 -0.061 3.900 3.960 0.002 0.000 0.217 142 G HA3 -0.061 3.900 3.960 0.002 0.000 0.217 142 G C 1.303 176.226 174.900 0.038 0.000 1.138 142 G CA 0.614 45.756 45.100 0.070 0.000 0.793 142 G HN 0.675 nan 8.290 nan 0.000 0.539 143 E N -0.274 119.955 120.200 0.049 0.000 2.028 143 E HA -0.123 4.228 4.350 0.002 0.000 0.191 143 E C 2.002 178.593 176.600 -0.015 0.000 0.988 143 E CA 0.597 57.006 56.400 0.015 0.000 0.799 143 E CB -0.337 29.382 29.700 0.032 0.000 0.755 143 E HN 0.310 nan 8.360 nan 0.000 0.447 144 F N 1.149 121.036 119.950 -0.106 0.000 2.202 144 F HA -0.136 4.391 4.527 0.001 0.000 0.301 144 F C 1.983 177.695 175.800 -0.148 0.000 1.082 144 F CA 1.556 59.456 58.000 -0.167 0.000 1.313 144 F CB -0.315 38.617 39.000 -0.112 0.000 1.024 144 F HN 0.139 nan 8.300 nan 0.000 0.495 145 A N 0.464 123.245 122.820 -0.066 0.000 1.930 145 A HA -0.129 4.192 4.320 0.002 0.000 0.217 145 A C 2.318 179.753 177.584 -0.247 0.000 1.175 145 A CA 1.393 53.329 52.037 -0.168 0.000 0.627 145 A CB -0.596 18.392 19.000 -0.020 0.000 0.815 145 A HN 0.435 nan 8.150 nan 0.000 0.443 146 R N -0.523 119.864 120.500 -0.188 0.000 2.081 146 R HA -0.031 4.310 4.340 0.002 0.000 0.235 146 R C 1.988 178.128 176.300 -0.268 0.000 1.131 146 R CA 1.540 57.530 56.100 -0.183 0.000 0.960 146 R CB -0.502 29.729 30.300 -0.115 0.000 0.856 146 R HN 0.540 nan 8.270 nan 0.000 0.436 147 I N 0.308 120.663 120.570 -0.358 0.000 2.127 147 I HA -0.398 3.773 4.170 0.002 0.000 0.241 147 I C 2.427 178.252 176.117 -0.487 0.000 1.075 147 I CA 1.284 62.313 61.300 -0.452 0.000 1.334 147 I CB -0.303 37.280 38.000 -0.696 0.000 1.040 147 I HN 0.304 nan 8.210 nan 0.000 0.405 148 C N 0.033 118.958 119.300 -0.626 0.000 2.432 148 C HA -0.167 4.294 4.460 0.002 0.000 0.277 148 C C 2.948 177.694 174.990 -0.407 0.000 1.249 148 C CA 0.791 59.492 59.018 -0.528 0.000 1.725 148 C CB -1.209 26.161 27.740 -0.616 0.000 2.028 148 C HN 0.460 nan 8.230 nan 0.000 0.477 149 R N 0.843 121.117 120.500 -0.377 0.000 2.096 149 R HA -0.143 4.198 4.340 0.002 0.000 0.235 149 R C 1.584 177.546 176.300 -0.563 0.000 1.127 149 R CA 1.960 57.828 56.100 -0.386 0.000 0.968 149 R CB -0.374 29.763 30.300 -0.272 0.000 0.861 149 R HN 0.491 nan 8.270 nan 0.000 0.440 150 D N 0.592 120.743 120.400 -0.415 0.000 2.085 150 D HA -0.113 4.528 4.640 0.002 0.000 0.199 150 D C 1.996 178.124 176.300 -0.285 0.000 0.981 150 D CA 1.014 54.807 54.000 -0.345 0.000 0.834 150 D CB -0.298 40.395 40.800 -0.178 0.000 0.992 150 D HN 0.206 nan 8.370 nan 0.000 0.457 151 L N 1.085 122.172 121.223 -0.226 0.000 2.261 151 L HA -0.149 4.192 4.340 0.002 0.000 0.216 151 L C 2.171 178.946 176.870 -0.157 0.000 1.114 151 L CA 1.190 55.943 54.840 -0.144 0.000 0.777 151 L CB -0.507 41.483 42.059 -0.115 0.000 0.910 151 L HN 0.081 nan 8.230 nan 0.000 0.440 152 S N -2.266 113.274 115.700 -0.266 0.000 2.603 152 S HA -0.077 4.394 4.470 0.002 0.000 0.220 152 S C 1.565 176.077 174.600 -0.147 0.000 0.967 152 S CA 0.066 58.131 58.200 -0.225 0.000 0.920 152 S CB -0.328 62.711 63.200 -0.269 0.000 0.773 152 S HN 0.450 nan 8.310 nan 0.000 0.529 153 H N 0.755 119.777 119.070 -0.079 0.000 2.551 153 H HA 0.330 4.887 4.556 0.001 0.000 0.266 153 H C 1.458 176.757 175.328 -0.048 0.000 0.964 153 H CA 0.170 56.181 56.048 -0.062 0.000 1.180 153 H CB 0.053 29.781 29.762 -0.057 0.000 1.408 153 H HN 0.395 nan 8.280 nan 0.000 0.563 154 I N -0.773 119.829 120.570 0.053 0.000 2.512 154 I HA 0.185 4.356 4.170 0.002 0.000 0.247 154 I C 1.452 177.572 176.117 0.005 0.000 1.094 154 I CA 0.793 62.107 61.300 0.023 0.000 1.427 154 I CB -0.483 37.520 38.000 0.007 0.000 1.149 154 I HN 0.151 nan 8.210 nan 0.000 0.438 155 G N 0.599 109.391 108.800 -0.012 0.000 2.749 155 G HA2 0.380 4.341 3.960 0.002 0.000 0.300 155 G HA3 0.380 4.341 3.960 0.002 0.000 0.300 155 G C -1.072 173.810 174.900 -0.030 0.000 1.352 155 G CA 0.115 45.206 45.100 -0.014 0.000 0.789 155 G HN 0.163 nan 8.290 nan 0.000 0.509 156 D N -1.332 119.052 120.400 -0.025 0.000 2.398 156 D HA 0.513 5.154 4.640 0.002 0.000 0.210 156 D C 0.689 176.978 176.300 -0.019 0.000 1.094 156 D CA 0.454 54.431 54.000 -0.039 0.000 0.839 156 D CB 0.868 41.645 40.800 -0.039 0.000 0.963 156 D HN 0.608 nan 8.370 nan 0.000 0.506 157 A N -0.084 122.736 122.820 -0.000 0.000 2.413 157 A HA 0.721 5.042 4.320 0.002 0.000 0.307 157 A C -1.291 176.319 177.584 0.043 0.000 1.087 157 A CA -0.926 51.127 52.037 0.028 0.000 0.750 157 A CB 2.356 21.368 19.000 0.020 0.000 1.296 157 A HN 0.265 nan 8.150 nan 0.000 0.423 158 V N 2.540 122.510 119.914 0.093 0.000 2.531 158 V HA 0.584 4.705 4.120 0.002 0.000 0.301 158 V C -0.907 175.271 176.094 0.141 0.000 1.034 158 V CA -0.476 61.900 62.300 0.127 0.000 0.865 158 V CB 1.630 33.557 31.823 0.173 0.000 0.995 158 V HN 0.801 nan 8.190 nan 0.000 0.424 159 V N 8.321 128.287 119.914 0.086 0.000 2.488 159 V HA 0.449 4.570 4.120 0.002 0.000 0.277 159 V C 0.225 176.358 176.094 0.064 0.000 1.046 159 V CA -0.092 62.234 62.300 0.044 0.000 0.986 159 V CB 1.145 32.970 31.823 0.003 0.000 0.989 159 V HN 0.710 nan 8.190 nan 0.000 0.475 160 I N 3.906 124.513 120.570 0.061 0.000 2.433 160 I HA 0.512 4.683 4.170 0.002 0.000 0.292 160 I C -0.110 175.953 176.117 -0.090 0.000 1.001 160 I CA -0.056 61.206 61.300 -0.063 0.000 1.119 160 I CB 1.930 39.981 38.000 0.085 0.000 1.289 160 I HN 0.539 nan 8.210 nan 0.000 0.438 161 S N 4.456 120.044 115.700 -0.187 0.000 2.594 161 S HA 0.505 4.976 4.470 0.002 0.000 0.296 161 S C -0.852 173.670 174.600 -0.130 0.000 1.124 161 S CA -0.565 57.565 58.200 -0.117 0.000 1.011 161 S CB 1.581 64.728 63.200 -0.089 0.000 1.016 161 S HN 0.583 nan 8.310 nan 0.000 0.485 162 c N 1.957 120.511 118.600 -0.076 0.000 2.411 162 c HA 0.924 5.495 4.570 0.002 0.000 0.330 162 c C 1.308 175.377 174.090 -0.035 0.000 1.224 162 c CA -0.262 56.033 56.329 -0.058 0.000 1.770 162 c CB 0.683 43.172 42.510 -0.036 0.000 2.297 162 c HN 1.094 nan 8.230 nan 0.000 0.507 163 A N 1.941 124.744 122.820 -0.028 0.000 2.233 163 A HA 0.315 4.636 4.320 0.002 0.000 0.163 163 A C 0.764 178.340 177.584 -0.012 0.000 1.845 163 A CA 0.084 52.110 52.037 -0.019 0.000 1.390 163 A CB 0.168 19.156 19.000 -0.021 0.000 1.601 163 A HN 0.782 nan 8.150 nan 0.000 0.398 164 K N -0.930 119.462 120.400 -0.013 0.000 2.089 164 K HA 0.253 4.574 4.320 0.002 0.000 0.314 164 K C -0.340 176.256 176.600 -0.006 0.000 0.972 164 K CA 0.236 56.519 56.287 -0.007 0.000 0.664 164 K CB -0.037 32.459 32.500 -0.006 0.000 3.511 164 K HN -0.031 nan 8.250 nan 0.000 1.238 165 D N 0.422 120.820 120.400 -0.003 0.000 2.347 165 D HA 0.104 4.745 4.640 0.002 0.000 0.213 165 D C 0.359 176.659 176.300 0.001 0.000 0.985 165 D CA 0.563 54.563 54.000 0.000 0.000 0.879 165 D CB 0.476 41.278 40.800 0.003 0.000 0.919 165 D HN 0.376 nan 8.370 nan 0.000 0.526 166 G N -0.685 108.112 108.800 -0.004 0.000 2.816 166 G HA2 0.574 4.535 3.960 0.002 0.000 0.288 166 G HA3 0.574 4.535 3.960 0.002 0.000 0.288 166 G C -1.578 173.305 174.900 -0.030 0.000 1.334 166 G CA -0.577 44.522 45.100 -0.003 0.000 0.978 166 G HN 0.039 nan 8.290 nan 0.000 0.493 167 V N -0.758 119.132 119.914 -0.040 0.000 2.876 167 V HA 0.832 4.953 4.120 0.002 0.000 0.312 167 V C -1.073 174.906 176.094 -0.193 0.000 1.085 167 V CA -1.018 61.192 62.300 -0.150 0.000 0.945 167 V CB 1.961 33.655 31.823 -0.215 0.000 1.017 167 V HN 0.811 nan 8.190 nan 0.000 0.428 168 K N 4.969 125.197 120.400 -0.286 0.000 2.323 168 K HA 0.601 4.922 4.320 0.002 0.000 0.259 168 K C -1.811 174.561 176.600 -0.380 0.000 0.947 168 K CA -0.527 55.645 56.287 -0.191 0.000 0.819 168 K CB 1.335 33.788 32.500 -0.078 0.000 1.109 168 K HN 0.594 nan 8.250 nan 0.000 0.429 169 F N 1.919 121.890 119.950 0.035 0.000 2.404 169 F HA 0.346 4.874 4.527 0.002 0.000 0.354 169 F C 0.075 175.882 175.800 0.012 0.000 1.122 169 F CA -0.469 57.551 58.000 0.033 0.000 1.080 169 F CB 1.951 40.961 39.000 0.016 0.000 1.131 169 F HN 0.302 nan 8.300 nan 0.000 0.471 170 S N 1.894 117.679 115.700 0.142 0.000 2.536 170 S HA 0.939 5.410 4.470 0.002 0.000 0.298 170 S C -0.669 173.972 174.600 0.068 0.000 1.083 170 S CA -0.794 57.456 58.200 0.084 0.000 0.995 170 S CB 1.984 65.210 63.200 0.042 0.000 1.058 170 S HN 0.780 nan 8.310 nan 0.000 0.488 171 A N 1.593 124.438 122.820 0.042 0.000 2.556 171 A HA 0.943 5.264 4.320 0.002 0.000 0.294 171 A C -0.867 176.725 177.584 0.013 0.000 1.091 171 A CA -0.847 51.204 52.037 0.023 0.000 0.704 171 A CB 1.572 20.576 19.000 0.008 0.000 1.300 171 A HN 1.183 nan 8.150 nan 0.000 0.406 172 S N -0.532 115.173 115.700 0.007 0.000 2.537 172 S HA 0.901 5.372 4.470 0.002 0.000 0.270 172 S C -0.216 174.385 174.600 0.002 0.000 1.142 172 S CA -0.066 58.137 58.200 0.005 0.000 0.870 172 S CB 1.299 64.502 63.200 0.005 0.000 1.112 172 S HN 2.327 nan 8.310 nan 0.000 0.466 173 G N 0.381 109.183 108.800 0.002 0.000 2.815 173 G HA2 0.515 4.476 3.960 0.002 0.000 0.305 173 G HA3 0.515 4.476 3.960 0.002 0.000 0.305 173 G C -0.002 174.898 174.900 0.000 0.000 1.277 173 G CA -0.454 44.647 45.100 0.001 0.000 0.795 173 G HN 0.667 nan 8.290 nan 0.000 0.528 174 E N -0.963 119.236 120.200 -0.001 0.000 2.070 174 E HA -0.155 4.196 4.350 0.002 0.000 0.197 174 E C 2.588 179.186 176.600 -0.002 0.000 1.004 174 E CA 1.217 57.615 56.400 -0.002 0.000 0.805 174 E CB -0.117 29.580 29.700 -0.004 0.000 0.744 174 E HN 0.233 nan 8.360 nan 0.000 0.451 175 L N -0.756 120.466 121.223 -0.001 0.000 2.079 175 L HA -0.062 4.279 4.340 0.002 0.000 0.210 175 L C 1.471 178.341 176.870 0.000 0.000 1.081 175 L CA 1.972 56.811 54.840 -0.002 0.000 0.752 175 L CB -0.616 41.444 42.059 0.001 0.000 0.896 175 L HN 0.345 nan 8.230 nan 0.000 0.433 176 G N -2.011 106.790 108.800 0.002 0.000 2.441 176 G HA2 0.192 4.153 3.960 0.002 0.000 0.222 176 G HA3 0.192 4.153 3.960 0.002 0.000 0.222 176 G C -1.480 173.423 174.900 0.005 0.000 1.254 176 G CA -0.065 45.037 45.100 0.003 0.000 0.959 176 G HN 0.394 nan 8.290 nan 0.000 0.474 177 N N -0.650 118.054 118.700 0.006 0.000 2.697 177 N HA 0.843 5.584 4.740 0.002 0.000 0.272 177 N C -0.278 175.238 175.510 0.010 0.000 1.381 177 N CA 0.118 53.173 53.050 0.008 0.000 0.797 177 N CB 1.580 40.071 38.487 0.007 0.000 1.523 177 N HN 1.891 nan 8.380 nan 0.000 0.518 178 G N -0.899 107.910 108.800 0.014 0.000 2.702 178 G HA2 0.515 4.476 3.960 0.002 0.000 0.296 178 G HA3 0.515 4.476 3.960 0.002 0.000 0.296 178 G C -2.073 172.844 174.900 0.030 0.000 1.463 178 G CA -0.866 44.245 45.100 0.018 0.000 0.890 178 G HN 1.097 nan 8.290 nan 0.000 0.534 179 N N -0.875 117.847 118.700 0.037 0.000 2.494 179 N HA 0.729 5.470 4.740 0.002 0.000 0.270 179 N C -1.319 174.236 175.510 0.075 0.000 1.285 179 N CA -0.961 52.125 53.050 0.061 0.000 0.812 179 N CB 1.990 40.507 38.487 0.050 0.000 1.557 179 N HN 0.495 nan 8.380 nan 0.000 0.487 180 I N -0.037 120.611 120.570 0.131 0.000 2.466 180 I HA 0.370 4.541 4.170 0.002 0.000 0.289 180 I C -0.731 175.503 176.117 0.196 0.000 1.026 180 I CA -0.765 60.623 61.300 0.146 0.000 1.078 180 I CB 1.984 40.069 38.000 0.141 0.000 1.249 180 I HN 0.371 nan 8.210 nan 0.000 0.429 181 K N 6.949 127.424 120.400 0.127 0.000 2.274 181 K HA 0.686 5.007 4.320 0.002 0.000 0.262 181 K C -1.204 175.462 176.600 0.110 0.000 0.961 181 K CA -0.605 55.743 56.287 0.101 0.000 0.833 181 K CB 2.425 34.957 32.500 0.054 0.000 1.102 181 K HN 0.453 nan 8.250 nan 0.000 0.436 182 L N 1.777 123.074 121.223 0.124 0.000 2.346 182 L HA 0.453 4.794 4.340 0.002 0.000 0.276 182 L C -0.196 176.716 176.870 0.070 0.000 1.006 182 L CA -0.578 54.333 54.840 0.118 0.000 0.817 182 L CB 2.061 44.234 42.059 0.190 0.000 1.272 182 L HN 0.636 nan 8.230 nan 0.000 0.421 183 S N 0.771 116.503 115.700 0.053 0.000 2.759 183 S HA 0.470 4.941 4.470 0.002 0.000 0.310 183 S C -0.755 173.864 174.600 0.032 0.000 1.123 183 S CA -0.707 57.514 58.200 0.035 0.000 0.959 183 S CB 2.064 65.280 63.200 0.026 0.000 1.172 183 S HN 0.504 nan 8.310 nan 0.000 0.539 184 Q N 0.635 120.448 119.800 0.022 0.000 2.230 184 Q HA 0.629 4.970 4.340 0.002 0.000 0.248 184 Q C -0.697 175.313 176.000 0.016 0.000 0.915 184 Q CA 0.030 55.844 55.803 0.018 0.000 0.900 184 Q CB 1.389 30.134 28.738 0.012 0.000 1.229 184 Q HN 0.788 nan 8.270 nan 0.000 0.439 195 V N 2.362 122.286 119.914 0.017 0.000 2.398 195 V HA 0.792 4.913 4.120 0.002 0.000 0.286 195 V C 0.419 176.521 176.094 0.014 0.000 1.026 195 V CA 0.351 62.664 62.300 0.021 0.000 0.868 195 V CB 1.701 33.548 31.823 0.040 0.000 0.982 195 V HN 0.979 nan 8.190 nan 0.000 0.443 196 T N 2.836 117.393 114.554 0.005 0.000 2.916 196 T HA 0.855 5.206 4.350 0.002 0.000 0.292 196 T C -0.807 173.890 174.700 -0.005 0.000 1.055 196 T CA -0.704 61.395 62.100 -0.001 0.000 1.009 196 T CB 2.206 71.068 68.868 -0.010 0.000 1.118 196 T HN 0.316 nan 8.240 nan 0.000 0.497 197 I N 1.143 121.710 120.570 -0.005 0.000 2.563 197 I HA 0.258 4.429 4.170 0.002 0.000 0.285 197 I C -0.574 175.539 176.117 -0.007 0.000 1.123 197 I CA -0.525 60.770 61.300 -0.007 0.000 1.059 197 I CB 2.249 40.248 38.000 -0.003 0.000 1.229 197 I HN 0.716 nan 8.210 nan 0.000 0.442 198 E N 7.245 127.439 120.200 -0.009 0.000 2.079 198 E HA 0.336 4.687 4.350 0.002 0.000 0.252 198 E C -0.564 176.039 176.600 0.005 0.000 0.992 198 E CA -0.326 56.073 56.400 -0.002 0.000 0.829 198 E CB 1.253 30.953 29.700 -0.001 0.000 1.158 198 E HN 0.449 nan 8.360 nan 0.000 0.435 199 M N 3.145 122.747 119.600 0.004 0.000 2.113 199 M HA 0.220 4.701 4.480 0.002 0.000 0.352 199 M C 0.123 176.429 176.300 0.010 0.000 1.170 199 M CA -0.168 55.137 55.300 0.007 0.000 1.053 199 M CB 0.733 33.333 32.600 0.001 0.000 1.601 199 M HN 0.182 nan 8.290 nan 0.000 0.459 200 N N 3.010 121.720 118.700 0.017 0.000 2.482 200 N HA 0.197 4.938 4.740 0.002 0.000 0.179 200 N C -0.828 174.689 175.510 0.011 0.000 1.039 200 N CA 0.788 53.846 53.050 0.014 0.000 0.884 200 N CB 0.727 39.225 38.487 0.019 0.000 1.113 200 N HN 0.744 nan 8.380 nan 0.000 0.440 201 E N -0.130 120.078 120.200 0.014 0.000 2.392 201 E HA 0.321 4.672 4.350 0.002 0.000 0.279 201 E C -2.677 173.929 176.600 0.010 0.000 0.964 201 E CA -1.690 54.715 56.400 0.009 0.000 0.777 201 E CB 2.575 32.280 29.700 0.009 0.000 1.249 201 E HN 0.013 nan 8.360 nan 0.000 0.449 202 P HA 0.060 nan 4.420 nan 0.000 0.269 202 P C -0.890 176.414 177.300 0.007 0.000 1.217 202 P CA -0.163 62.937 63.100 0.001 0.000 0.783 202 P CB 0.725 32.423 31.700 -0.005 0.000 0.898 203 V N 0.594 120.511 119.914 0.005 0.000 3.147 203 V HA 0.410 4.531 4.120 0.002 0.000 0.299 203 V C -1.846 174.249 176.094 0.003 0.000 1.302 203 V CA -0.493 61.816 62.300 0.014 0.000 1.015 203 V CB 2.178 34.026 31.823 0.040 0.000 1.086 203 V HN 0.647 nan 8.190 nan 0.000 0.437 204 Q N 4.388 124.187 119.800 -0.001 0.000 2.263 204 Q HA 0.705 5.046 4.340 0.002 0.000 0.266 204 Q C -2.330 173.646 176.000 -0.039 0.000 1.002 204 Q CA -0.553 55.238 55.803 -0.019 0.000 0.790 204 Q CB 2.005 30.725 28.738 -0.029 0.000 1.272 204 Q HN 0.806 nan 8.270 nan 0.000 0.435 205 L N 1.702 122.890 121.223 -0.058 0.000 2.409 205 L HA 0.610 4.951 4.340 0.002 0.000 0.262 205 L C -0.606 176.058 176.870 -0.343 0.000 0.992 205 L CA -0.690 54.019 54.840 -0.219 0.000 0.817 205 L CB 2.718 44.650 42.059 -0.211 0.000 1.350 205 L HN 0.520 nan 8.230 nan 0.000 0.411 206 T N 1.211 115.464 114.554 -0.502 0.000 2.824 206 T HA 0.726 5.077 4.350 0.002 0.000 0.280 206 T C -0.938 173.349 174.700 -0.689 0.000 0.995 206 T CA -0.268 61.595 62.100 -0.395 0.000 1.009 206 T CB 0.732 69.478 68.868 -0.204 0.000 0.955 206 T HN 0.118 nan 8.240 nan 0.000 0.452 207 F N 0.762 120.752 119.950 0.068 0.000 2.576 207 F HA 0.637 5.165 4.527 0.002 0.000 0.313 207 F C 0.332 176.167 175.800 0.058 0.000 1.078 207 F CA -1.467 56.580 58.000 0.079 0.000 0.921 207 F CB 1.342 40.404 39.000 0.104 0.000 1.232 207 F HN 0.630 nan 8.300 nan 0.000 0.459 208 A N 2.947 125.933 122.820 0.278 0.000 2.491 208 A HA 0.335 4.656 4.320 0.002 0.000 0.261 208 A C 0.884 178.514 177.584 0.076 0.000 1.101 208 A CA -0.142 51.996 52.037 0.169 0.000 0.772 208 A CB -0.004 19.144 19.000 0.247 0.000 1.043 208 A HN 0.993 nan 8.150 nan 0.000 0.501 209 L N 2.192 123.395 121.223 -0.033 0.000 2.217 209 L HA -0.099 4.242 4.340 0.002 0.000 0.211 209 L C 2.698 179.386 176.870 -0.303 0.000 1.107 209 L CA 1.258 56.010 54.840 -0.147 0.000 0.783 209 L CB -0.312 41.659 42.059 -0.147 0.000 0.919 209 L HN 0.975 nan 8.230 nan 0.000 0.442 210 R N -0.474 119.819 120.500 -0.345 0.000 2.117 210 R HA -0.244 4.097 4.340 0.002 0.000 0.243 210 R C 2.123 177.856 176.300 -0.944 0.000 1.143 210 R CA 1.953 57.680 56.100 -0.623 0.000 0.968 210 R CB -0.301 29.644 30.300 -0.592 0.000 0.863 210 R HN 0.314 nan 8.270 nan 0.000 0.444 211 Y N 0.226 120.243 120.300 -0.472 0.000 2.206 211 Y HA -0.061 4.490 4.550 0.001 0.000 0.292 211 Y C 2.234 177.543 175.900 -0.985 0.000 1.123 211 Y CA 0.966 58.766 58.100 -0.501 0.000 1.142 211 Y CB -0.080 38.220 38.460 -0.266 0.000 1.006 211 Y HN -0.027 nan 8.280 nan 0.000 0.518 212 L N 0.092 120.880 121.223 -0.725 0.000 2.043 212 L HA -0.317 4.024 4.340 0.002 0.000 0.212 212 L C 1.806 178.417 176.870 -0.432 0.000 1.075 212 L CA 1.312 55.757 54.840 -0.658 0.000 0.752 212 L CB -0.620 41.265 42.059 -0.289 0.000 0.891 212 L HN 0.349 nan 8.230 nan 0.000 0.432 213 N N -0.472 117.960 118.700 -0.445 0.000 2.381 213 N HA -0.132 4.609 4.740 0.002 0.000 0.182 213 N C 1.692 177.075 175.510 -0.212 0.000 1.025 213 N CA 1.099 53.942 53.050 -0.345 0.000 0.888 213 N CB -0.152 38.097 38.487 -0.397 0.000 0.965 213 N HN 0.204 nan 8.380 nan 0.000 0.438 214 F N 1.090 120.923 119.950 -0.196 0.000 2.060 214 F HA -0.052 4.476 4.527 0.001 0.000 0.295 214 F C 2.072 177.857 175.800 -0.024 0.000 1.120 214 F CA 0.445 58.410 58.000 -0.058 0.000 1.205 214 F CB -1.200 37.829 39.000 0.049 0.000 0.986 214 F HN -0.111 nan 8.300 nan 0.000 0.470 215 F N 0.900 120.761 119.950 -0.148 0.000 2.085 215 F HA -0.294 4.234 4.527 0.001 0.000 0.299 215 F C 2.780 178.358 175.800 -0.370 0.000 1.096 215 F CA 1.723 59.269 58.000 -0.756 0.000 1.227 215 F CB -2.489 36.149 39.000 -0.603 0.000 0.983 215 F HN 0.090 nan 8.300 nan 0.000 0.482 216 T N -2.238 112.369 114.554 0.089 0.000 3.098 216 T HA -0.113 4.238 4.350 0.002 0.000 0.266 216 T C 1.664 176.342 174.700 -0.037 0.000 1.145 216 T CA 0.590 62.746 62.100 0.093 0.000 1.092 216 T CB -0.257 68.655 68.868 0.072 0.000 0.908 216 T HN 0.054 nan 8.240 nan 0.000 0.526 217 K N 1.602 121.988 120.400 -0.023 0.000 2.280 217 K HA 0.181 4.502 4.320 0.002 0.000 0.202 217 K C 2.264 178.820 176.600 -0.074 0.000 1.047 217 K CA 1.061 57.342 56.287 -0.010 0.000 0.942 217 K CB -0.723 31.814 32.500 0.062 0.000 0.739 217 K HN 0.592 nan 8.250 nan 0.000 0.457 218 A N 0.659 123.354 122.820 -0.208 0.000 2.235 218 A HA -0.026 4.295 4.320 0.002 0.000 0.208 218 A C 1.982 179.302 177.584 -0.440 0.000 1.172 218 A CA 0.932 52.767 52.037 -0.337 0.000 0.786 218 A CB -0.534 18.182 19.000 -0.474 0.000 0.804 218 A HN 0.194 nan 8.150 nan 0.000 0.479 219 T N 1.561 115.926 114.554 -0.315 0.000 2.699 219 T HA -0.111 4.240 4.350 0.002 0.000 0.268 219 T C -0.365 174.325 174.700 -0.018 0.000 1.036 219 T CA 2.031 64.073 62.100 -0.095 0.000 1.147 219 T CB -1.005 67.880 68.868 0.029 0.000 0.862 219 T HN 0.457 nan 8.240 nan 0.000 0.446 220 P HA 0.075 nan 4.420 nan 0.000 0.225 220 P C 1.173 178.476 177.300 0.006 0.000 1.148 220 P CA 0.683 63.781 63.100 -0.004 0.000 0.779 220 P CB -0.265 31.429 31.700 -0.010 0.000 0.780 221 L N -2.351 118.870 121.223 -0.002 0.000 2.395 221 L HA 0.048 4.389 4.340 0.002 0.000 0.218 221 L C 1.100 178.008 176.870 0.063 0.000 1.130 221 L CA 0.649 55.504 54.840 0.024 0.000 0.826 221 L CB -0.139 41.933 42.059 0.023 0.000 0.941 221 L HN -0.035 nan 8.230 nan 0.000 0.451 222 S N -1.990 113.770 115.700 0.099 0.000 2.547 222 S HA 0.244 4.715 4.470 0.002 0.000 0.270 222 S C 0.456 175.126 174.600 0.117 0.000 1.150 222 S CA -0.181 58.088 58.200 0.116 0.000 0.850 222 S CB 1.597 64.895 63.200 0.164 0.000 1.118 222 S HN 0.077 nan 8.310 nan 0.000 0.461 223 S N 1.421 117.167 115.700 0.076 0.000 2.556 223 S HA 0.256 4.727 4.470 0.002 0.000 0.216 223 S C 0.659 175.291 174.600 0.053 0.000 0.970 223 S CA 0.621 58.859 58.200 0.063 0.000 0.912 223 S CB -0.428 62.796 63.200 0.039 0.000 0.790 223 S HN 1.065 nan 8.310 nan 0.000 0.504 224 T N -1.503 113.078 114.554 0.044 0.000 2.930 224 T HA 0.777 5.128 4.350 0.002 0.000 0.290 224 T C -0.856 173.815 174.700 -0.049 0.000 1.052 224 T CA -0.711 61.388 62.100 -0.001 0.000 1.017 224 T CB 1.645 70.497 68.868 -0.026 0.000 1.137 224 T HN 0.410 nan 8.240 nan 0.000 0.511 225 V N 0.184 120.001 119.914 -0.162 0.000 3.012 225 V HA 0.748 4.869 4.120 0.002 0.000 0.307 225 V C -1.310 174.552 176.094 -0.387 0.000 1.166 225 V CA -0.331 61.728 62.300 -0.400 0.000 0.974 225 V CB 2.488 33.969 31.823 -0.570 0.000 1.040 225 V HN 1.277 nan 8.190 nan 0.000 0.428 226 T N 6.685 120.963 114.554 -0.460 0.000 2.861 226 T HA 0.708 5.059 4.350 0.002 0.000 0.287 226 T C -0.972 173.463 174.700 -0.442 0.000 1.003 226 T CA -0.298 61.583 62.100 -0.366 0.000 0.977 226 T CB 1.265 69.965 68.868 -0.280 0.000 0.996 226 T HN 0.582 nan 8.240 nan 0.000 0.448 227 L N 1.972 122.972 121.223 -0.372 0.000 2.346 227 L HA 0.750 5.091 4.340 0.002 0.000 0.276 227 L C -0.045 176.629 176.870 -0.327 0.000 1.006 227 L CA -0.750 53.871 54.840 -0.365 0.000 0.817 227 L CB 2.098 43.982 42.059 -0.291 0.000 1.272 227 L HN 0.523 nan 8.230 nan 0.000 0.421 228 S N 3.380 118.826 115.700 -0.424 0.000 2.532 228 S HA 0.832 5.303 4.470 0.002 0.000 0.299 228 S C -0.687 173.644 174.600 -0.448 0.000 1.105 228 S CA -0.672 57.190 58.200 -0.564 0.000 1.018 228 S CB 1.664 64.223 63.200 -1.068 0.000 1.021 228 S HN 0.496 nan 8.310 nan 0.000 0.483 229 M N 2.029 121.545 119.600 -0.140 0.000 2.386 229 M HA 0.569 5.050 4.480 0.002 0.000 0.293 229 M C -0.756 175.717 176.300 0.288 0.000 1.120 229 M CA -0.427 54.951 55.300 0.129 0.000 0.909 229 M CB 2.517 35.191 32.600 0.124 0.000 1.661 229 M HN 0.465 nan 8.290 nan 0.000 0.452 230 S N 0.878 116.772 115.700 0.323 0.000 2.595 230 S HA 0.774 5.245 4.470 0.002 0.000 0.281 230 S C -0.681 174.005 174.600 0.142 0.000 1.117 230 S CA -0.892 57.427 58.200 0.198 0.000 0.873 230 S CB 2.098 65.380 63.200 0.137 0.000 1.108 230 S HN 0.842 nan 8.310 nan 0.000 0.477 231 A N 2.149 125.019 122.820 0.083 0.000 2.558 231 A HA 0.208 4.529 4.320 0.002 0.000 0.262 231 A C 0.707 178.327 177.584 0.060 0.000 1.049 231 A CA 0.778 52.848 52.037 0.055 0.000 0.804 231 A CB -0.701 18.317 19.000 0.029 0.000 0.957 231 A HN 0.915 nan 8.150 nan 0.000 0.520 232 D N -0.645 119.792 120.400 0.061 0.000 3.051 232 D HA -0.160 4.481 4.640 0.002 0.000 0.218 232 D C -0.208 176.136 176.300 0.074 0.000 1.129 232 D CA 1.497 55.525 54.000 0.046 0.000 0.868 232 D CB -1.558 39.257 40.800 0.024 0.000 1.100 232 D HN 1.440 nan 8.370 nan 0.000 0.429 233 V N -4.624 115.367 119.914 0.128 0.000 3.188 233 V HA 0.771 4.892 4.120 0.002 0.000 0.305 233 V C -2.704 173.540 176.094 0.250 0.000 1.232 233 V CA -1.843 60.549 62.300 0.152 0.000 1.043 233 V CB 1.846 33.740 31.823 0.118 0.000 1.068 233 V HN -0.229 nan 8.190 nan 0.000 0.439 234 P HA 0.189 nan 4.420 nan 0.000 0.264 234 P C -0.357 177.142 177.300 0.332 0.000 1.183 234 P CA 0.152 63.450 63.100 0.330 0.000 0.763 234 P CB 0.234 32.120 31.700 0.310 0.000 0.807 235 L N 5.058 126.441 121.223 0.267 0.000 2.456 235 L HA 0.132 4.473 4.340 0.002 0.000 0.272 235 L C -0.668 176.142 176.870 -0.100 0.000 1.189 235 L CA 0.298 55.132 54.840 -0.011 0.000 0.846 235 L CB 0.506 42.268 42.059 -0.496 0.000 1.111 235 L HN 0.070 nan 8.230 nan 0.000 0.475 236 V N 5.997 125.734 119.914 -0.296 0.000 2.370 236 V HA 0.409 4.530 4.120 0.002 0.000 0.283 236 V C -0.356 175.456 176.094 -0.469 0.000 1.023 236 V CA -0.638 61.356 62.300 -0.510 0.000 0.857 236 V CB 1.463 32.909 31.823 -0.628 0.000 0.985 236 V HN 0.541 nan 8.190 nan 0.000 0.443 237 V N 4.699 124.353 119.914 -0.435 0.000 2.378 237 V HA 0.518 4.639 4.120 0.002 0.000 0.288 237 V C -0.196 175.700 176.094 -0.330 0.000 1.016 237 V CA -0.481 61.602 62.300 -0.362 0.000 0.840 237 V CB 1.567 33.310 31.823 -0.133 0.000 0.994 237 V HN 0.995 nan 8.190 nan 0.000 0.431 238 E N 4.155 124.074 120.200 -0.469 0.000 2.241 238 E HA 0.517 4.868 4.350 0.002 0.000 0.263 238 E C -1.948 174.402 176.600 -0.417 0.000 0.882 238 E CA -0.625 55.560 56.400 -0.358 0.000 0.769 238 E CB 1.469 30.952 29.700 -0.361 0.000 1.185 238 E HN 0.621 nan 8.360 nan 0.000 0.415 239 Y N 3.018 123.297 120.300 -0.034 0.000 2.342 239 Y HA 0.324 4.875 4.550 0.001 0.000 0.338 239 Y C 0.147 176.064 175.900 0.028 0.000 0.965 239 Y CA -0.917 57.186 58.100 0.006 0.000 1.159 239 Y CB 1.370 39.871 38.460 0.068 0.000 1.157 239 Y HN 0.296 nan 8.280 nan 0.000 0.486 240 K N 4.085 124.561 120.400 0.127 0.000 2.401 240 K HA 0.320 4.641 4.320 0.002 0.000 0.278 240 K C -0.673 175.987 176.600 0.099 0.000 1.018 240 K CA 0.080 56.435 56.287 0.113 0.000 0.981 240 K CB 0.633 33.169 32.500 0.060 0.000 0.933 240 K HN 0.589 nan 8.250 nan 0.000 0.477 241 I N 3.571 124.180 120.570 0.065 0.000 2.307 241 I HA 0.181 4.352 4.170 0.002 0.000 0.289 241 I C 0.754 176.868 176.117 -0.005 0.000 1.021 241 I CA -0.259 61.054 61.300 0.022 0.000 1.224 241 I CB 0.802 38.800 38.000 -0.004 0.000 1.376 241 I HN 0.924 nan 8.210 nan 0.000 0.470 242 A N 5.806 128.624 122.820 -0.003 0.000 5.578 242 A HA -0.278 4.043 4.320 0.002 0.000 0.312 242 A C 1.000 178.576 177.584 -0.012 0.000 1.861 242 A CA 1.709 53.736 52.037 -0.016 0.000 0.719 242 A CB -1.019 17.955 19.000 -0.043 0.000 1.323 242 A HN 0.775 nan 8.150 nan 0.000 0.387 243 D N -0.108 120.278 120.400 -0.023 0.000 2.369 243 D HA 0.179 4.820 4.640 0.002 0.000 0.211 243 D C 1.404 177.688 176.300 -0.026 0.000 1.077 243 D CA 0.891 54.881 54.000 -0.016 0.000 0.842 243 D CB 0.107 40.899 40.800 -0.015 0.000 0.947 243 D HN 0.679 nan 8.370 nan 0.000 0.509 244 M N -1.207 118.365 119.600 -0.046 0.000 2.356 244 M HA 0.361 4.842 4.480 0.002 0.000 0.262 244 M C 0.442 176.692 176.300 -0.085 0.000 1.097 244 M CA 0.116 55.377 55.300 -0.066 0.000 0.991 244 M CB 1.162 33.696 32.600 -0.110 0.000 1.450 244 M HN -0.081 nan 8.290 nan 0.000 0.495 245 G N 0.439 109.184 108.800 -0.092 0.000 2.491 245 G HA2 0.233 4.194 3.960 0.002 0.000 0.183 245 G HA3 0.233 4.194 3.960 0.002 0.000 0.183 245 G C -1.503 173.309 174.900 -0.146 0.000 1.221 245 G CA -0.281 44.689 45.100 -0.216 0.000 0.996 245 G HN 0.809 nan 8.290 nan 0.000 0.474 246 H N -1.968 117.094 119.070 -0.013 0.000 2.951 246 H HA 0.599 5.156 4.556 0.001 0.000 0.292 246 H C -2.405 172.898 175.328 -0.043 0.000 1.412 246 H CA -0.866 55.172 56.048 -0.017 0.000 1.206 246 H CB 1.472 31.212 29.762 -0.036 0.000 1.862 246 H HN 0.949 nan 8.280 nan 0.000 0.502 247 L N 1.911 123.252 121.223 0.196 0.000 2.372 247 L HA 0.416 4.757 4.340 0.002 0.000 0.273 247 L C -0.621 176.196 176.870 -0.088 0.000 0.989 247 L CA -0.266 54.575 54.840 0.001 0.000 0.841 247 L CB 1.404 43.440 42.059 -0.038 0.000 1.225 247 L HN 0.557 nan 8.230 nan 0.000 0.414 248 K N 4.180 124.437 120.400 -0.238 0.000 2.206 248 K HA 0.517 4.838 4.320 0.002 0.000 0.264 248 K C -1.539 174.708 176.600 -0.589 0.000 0.967 248 K CA -0.545 55.507 56.287 -0.393 0.000 0.844 248 K CB 1.557 33.816 32.500 -0.402 0.000 1.099 248 K HN 0.373 nan 8.250 nan 0.000 0.441 249 Y N 1.515 121.497 120.300 -0.530 0.000 2.446 249 Y HA 0.373 4.923 4.550 0.001 0.000 0.338 249 Y C -0.642 174.800 175.900 -0.763 0.000 1.055 249 Y CA -0.675 56.984 58.100 -0.733 0.000 1.101 249 Y CB 1.297 38.868 38.460 -1.482 0.000 1.221 249 Y HN 0.417 nan 8.280 nan 0.000 0.460 250 Y N 2.296 122.469 120.300 -0.211 0.000 2.499 250 Y HA 0.675 5.227 4.550 0.002 0.000 0.347 250 Y C -1.112 174.854 175.900 0.110 0.000 0.987 250 Y CA -1.169 56.904 58.100 -0.045 0.000 1.044 250 Y CB 2.161 40.609 38.460 -0.019 0.000 1.245 250 Y HN 0.461 nan 8.280 nan 0.000 0.461 251 L N 2.089 123.511 121.223 0.333 0.000 2.493 251 L HA 0.887 5.228 4.340 0.002 0.000 0.265 251 L C -1.144 175.944 176.870 0.365 0.000 0.954 251 L CA -0.685 54.366 54.840 0.351 0.000 0.844 251 L CB 1.782 44.101 42.059 0.434 0.000 1.302 251 L HN 0.693 nan 8.230 nan 0.000 0.405 252 A N 6.490 129.481 122.820 0.286 0.000 2.362 252 A HA 0.718 5.039 4.320 0.002 0.000 0.276 252 A C -2.304 175.459 177.584 0.298 0.000 1.153 252 A CA -1.198 50.993 52.037 0.257 0.000 0.813 252 A CB -0.661 18.424 19.000 0.141 0.000 1.081 252 A HN 0.598 nan 8.150 nan 0.000 0.507 253 P HA -0.066 nan 4.420 nan 0.000 0.269 253 P C -0.422 176.855 177.300 -0.038 0.000 1.200 253 P CA 0.176 63.234 63.100 -0.071 0.000 0.779 253 P CB 0.336 31.962 31.700 -0.124 0.000 0.841 254 K N 2.566 122.889 120.400 -0.128 0.000 2.448 254 K HA 0.095 4.416 4.320 0.002 0.000 0.278 254 K C 1.167 177.743 176.600 -0.040 0.000 1.009 254 K CA 0.007 56.266 56.287 -0.047 0.000 0.995 254 K CB -0.241 32.221 32.500 -0.064 0.000 0.917 254 K HN 0.428 nan 8.250 nan 0.000 0.481 255 I N 0.000 120.568 120.570 -0.004 0.000 2.984 255 I HA 0.000 4.171 4.170 0.002 0.000 0.288 255 I CA 0.000 61.300 61.300 0.000 0.000 1.566 255 I CB 0.000 38.005 38.000 0.009 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494