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 1j70_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPAPHGGILQ DLIARDALKK NELLSEAQSS DILVWNLTPR QLCDIELILN DATA SEQUENCE GGFSPLTGFL NENDYSSVVT DSRLADGTLW TIPITLDVDE AFANQIKPDT DATA SEQUENCE RIALFQDDEI PIAILTVQDV YKPNKTIEAE KVFRGDPEHP AISYLFNVAG DATA SEQUENCE DYYVGGSLEA IQLPQHYDYP GLRKTPAQLR LEFQSRQWDR VVAFQTRNPM DATA SEQUENCE HRAHRELTVR AAREANAKVL IHPVVGLTKP GDIDHHTRVR VYQEIIKRYP DATA SEQUENCE NGIAFLSLLP LAMRMSGDRE AVWHAIIRKN YGASHFIVGR DHAGPGKNSK DATA SEQUENCE GVDFYGPYDA QELVESYKHE LDIEVVPFRM VTYLPDEDRY APIDQIDTTK DATA SEQUENCE TRTLNISGTE LRRRLRVGGE IPEWFSYPEV VKILRESNPP RPKQGFSIVL DATA SEQUENCE GNSLTVSREQ LSIALLSTFL QFGGGRYYKI FEHNNKTELL SLIQDFIGSG DATA SEQUENCE SGLIIPNQWE DDKDSVVGKQ NVYLLDTSSS ADIQLESADE PISHIVQKVV DATA SEQUENCE LFLEDNGFFV F 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 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 P HA 0.384 nan 4.420 nan 0.000 0.269 2 P C -0.934 176.412 177.300 0.077 0.000 1.211 2 P CA -0.308 62.838 63.100 0.077 0.000 0.781 2 P CB 0.491 32.240 31.700 0.081 0.000 0.877 3 A N 2.404 125.266 122.820 0.070 0.000 2.279 3 A HA 0.587 4.899 4.320 -0.013 0.000 0.303 3 A C -2.275 175.356 177.584 0.079 0.000 1.108 3 A CA -1.548 50.526 52.037 0.062 0.000 0.830 3 A CB -0.662 18.368 19.000 0.049 0.000 1.106 3 A HN 0.398 nan 8.150 nan 0.000 0.493 4 P HA 0.082 nan 4.420 nan 0.000 0.271 4 P C -0.560 176.828 177.300 0.146 0.000 1.233 4 P CA 0.204 63.362 63.100 0.096 0.000 0.789 4 P CB 0.220 31.955 31.700 0.058 0.000 0.951 5 H N 0.815 119.928 119.070 0.071 0.000 3.026 5 H HA 0.336 4.884 4.556 -0.013 0.000 0.289 5 H C 1.480 176.851 175.328 0.071 0.000 1.022 5 H CA 1.714 57.815 56.048 0.087 0.000 1.477 5 H CB -0.836 29.015 29.762 0.148 0.000 1.510 5 H HN 0.671 nan 8.280 nan 0.000 0.535 6 G N 2.721 111.407 108.800 -0.190 0.000 2.176 6 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.232 6 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.232 6 G C 1.193 176.055 174.900 -0.064 0.000 0.986 6 G CA 0.659 45.657 45.100 -0.170 0.000 0.643 6 G HN 1.673 nan 8.290 nan 0.000 0.522 7 G N -1.027 107.762 108.800 -0.018 0.000 2.299 7 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.237 7 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.237 7 G C 0.273 175.175 174.900 0.003 0.000 1.027 7 G CA 0.561 45.660 45.100 -0.002 0.000 0.619 7 G HN 1.461 nan 8.290 nan 0.000 0.513 8 I N 0.811 121.380 120.570 -0.001 0.000 2.533 8 I HA 0.483 4.645 4.170 -0.013 0.000 0.290 8 I C -0.284 175.832 176.117 -0.001 0.000 1.056 8 I CA -1.113 60.184 61.300 -0.004 0.000 1.057 8 I CB 2.124 40.115 38.000 -0.015 0.000 1.240 8 I HN 0.099 nan 8.210 nan 0.000 0.423 9 L N 6.535 127.752 121.223 -0.009 0.000 2.456 9 L HA 0.145 4.477 4.340 -0.013 0.000 0.277 9 L C 0.345 177.196 176.870 -0.031 0.000 1.124 9 L CA 0.363 55.190 54.840 -0.022 0.000 0.880 9 L CB 0.061 42.093 42.059 -0.044 0.000 1.192 9 L HN 0.494 nan 8.230 nan 0.000 0.463 10 Q N 3.451 123.235 119.800 -0.026 0.000 3.184 10 Q HA 0.062 4.394 4.340 -0.013 0.000 0.288 10 Q C -0.585 175.385 176.000 -0.050 0.000 1.412 10 Q CA -0.006 55.776 55.803 -0.034 0.000 0.991 10 Q CB -0.282 28.439 28.738 -0.028 0.000 1.688 10 Q HN 0.560 nan 8.270 nan 0.000 0.554 11 D N 1.583 121.948 120.400 -0.059 0.000 2.435 11 D HA 0.027 4.659 4.640 -0.013 0.000 0.230 11 D C 0.902 177.168 176.300 -0.056 0.000 1.215 11 D CA -0.074 53.884 54.000 -0.070 0.000 0.947 11 D CB 0.306 41.060 40.800 -0.075 0.000 1.048 11 D HN 0.325 nan 8.370 nan 0.000 0.512 12 L N 3.509 124.698 121.223 -0.055 0.000 2.275 12 L HA -0.117 4.215 4.340 -0.013 0.000 0.215 12 L C 2.053 178.898 176.870 -0.042 0.000 1.119 12 L CA 0.236 55.049 54.840 -0.045 0.000 0.790 12 L CB -0.174 41.859 42.059 -0.044 0.000 0.919 12 L HN 0.488 nan 8.230 nan 0.000 0.443 13 I N 0.600 121.141 120.570 -0.049 0.000 2.202 13 I HA -0.216 3.946 4.170 -0.013 0.000 0.242 13 I C 2.776 178.868 176.117 -0.042 0.000 1.091 13 I CA 1.573 62.845 61.300 -0.046 0.000 1.368 13 I CB -1.022 36.947 38.000 -0.052 0.000 1.058 13 I HN 0.185 nan 8.210 nan 0.000 0.410 14 A N 1.334 124.127 122.820 -0.045 0.000 1.968 14 A HA -0.186 4.126 4.320 -0.013 0.000 0.217 14 A C 2.359 179.922 177.584 -0.034 0.000 1.169 14 A CA 1.417 53.430 52.037 -0.040 0.000 0.638 14 A CB -0.504 18.469 19.000 -0.045 0.000 0.812 14 A HN 0.501 nan 8.150 nan 0.000 0.446 15 R N -0.433 120.047 120.500 -0.034 0.000 2.153 15 R HA -0.015 4.317 4.340 -0.013 0.000 0.218 15 R C 0.023 176.309 176.300 -0.024 0.000 1.072 15 R CA 1.747 57.830 56.100 -0.028 0.000 0.990 15 R CB -0.215 30.068 30.300 -0.028 0.000 0.889 15 R HN 0.221 nan 8.270 nan 0.000 0.452 16 D N 0.385 120.770 120.400 -0.025 0.000 2.402 16 D HA 0.230 4.862 4.640 -0.013 0.000 0.216 16 D C 1.168 177.455 176.300 -0.022 0.000 1.128 16 D CA 0.532 54.519 54.000 -0.021 0.000 0.833 16 D CB 0.983 41.771 40.800 -0.020 0.000 0.971 16 D HN 0.362 nan 8.370 nan 0.000 0.503 17 A N 0.867 123.673 122.820 -0.024 0.000 1.873 17 A HA -0.189 4.123 4.320 -0.013 0.000 0.218 17 A C 2.163 179.735 177.584 -0.020 0.000 1.193 17 A CA 1.058 53.081 52.037 -0.024 0.000 0.629 17 A CB -0.800 18.184 19.000 -0.026 0.000 0.826 17 A HN 0.281 nan 8.150 nan 0.000 0.447 18 L N -0.997 120.215 121.223 -0.017 0.000 2.189 18 L HA -0.218 4.114 4.340 -0.013 0.000 0.214 18 L C 2.012 178.875 176.870 -0.012 0.000 1.097 18 L CA 1.740 56.571 54.840 -0.014 0.000 0.764 18 L CB -0.344 41.708 42.059 -0.013 0.000 0.900 18 L HN 0.387 nan 8.230 nan 0.000 0.436 19 K N -0.586 119.806 120.400 -0.012 0.000 2.404 19 K HA -0.024 4.288 4.320 -0.013 0.000 0.194 19 K C 1.631 178.224 176.600 -0.011 0.000 1.023 19 K CA -0.138 56.143 56.287 -0.010 0.000 1.094 19 K CB 0.258 32.754 32.500 -0.007 0.000 0.841 19 K HN 0.153 nan 8.250 nan 0.000 0.523 20 K N 1.894 122.284 120.400 -0.016 0.000 2.000 20 K HA -0.231 4.081 4.320 -0.013 0.000 0.218 20 K C 1.593 178.183 176.600 -0.017 0.000 1.053 20 K CA 1.849 58.123 56.287 -0.020 0.000 0.946 20 K CB 0.003 32.489 32.500 -0.025 0.000 0.723 20 K HN 0.125 nan 8.250 nan 0.000 0.446 21 N N 0.832 119.524 118.700 -0.013 0.000 2.037 21 N HA -0.256 4.476 4.740 -0.013 0.000 0.196 21 N C 1.822 177.330 175.510 -0.004 0.000 1.034 21 N CA 1.656 54.701 53.050 -0.008 0.000 0.861 21 N CB -0.416 38.068 38.487 -0.006 0.000 1.039 21 N HN 0.425 nan 8.380 nan 0.000 0.427 22 E N 1.079 121.278 120.200 -0.002 0.000 2.049 22 E HA -0.172 4.170 4.350 -0.013 0.000 0.198 22 E C 2.213 178.816 176.600 0.006 0.000 1.007 22 E CA 1.007 57.409 56.400 0.003 0.000 0.809 22 E CB -0.105 29.597 29.700 0.003 0.000 0.749 22 E HN 0.282 nan 8.360 nan 0.000 0.450 23 L N 0.468 121.692 121.223 0.001 0.000 2.083 23 L HA -0.196 4.136 4.340 -0.013 0.000 0.209 23 L C 2.709 179.578 176.870 -0.002 0.000 1.083 23 L CA 0.417 55.259 54.840 0.002 0.000 0.752 23 L CB -0.420 41.635 42.059 -0.006 0.000 0.899 23 L HN 0.278 nan 8.230 nan 0.000 0.433 24 L N -0.535 120.680 121.223 -0.013 0.000 2.017 24 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 24 L C 2.600 179.473 176.870 0.006 0.000 1.073 24 L CA 1.847 56.675 54.840 -0.022 0.000 0.745 24 L CB -0.633 41.411 42.059 -0.025 0.000 0.894 24 L HN 0.105 nan 8.230 nan 0.000 0.432 25 S N -0.670 115.039 115.700 0.015 0.000 2.368 25 S HA -0.239 4.223 4.470 -0.013 0.000 0.225 25 S C 1.844 176.471 174.600 0.045 0.000 1.030 25 S CA 1.413 59.630 58.200 0.029 0.000 0.999 25 S CB -0.330 62.883 63.200 0.022 0.000 0.844 25 S HN 0.638 nan 8.310 nan 0.000 0.459 26 E N 1.498 121.723 120.200 0.042 0.000 2.077 26 E HA -0.128 4.215 4.350 -0.013 0.000 0.193 26 E C 2.081 178.736 176.600 0.092 0.000 0.989 26 E CA 1.003 57.437 56.400 0.057 0.000 0.800 26 E CB -0.308 29.421 29.700 0.048 0.000 0.746 26 E HN 0.462 nan 8.360 nan 0.000 0.452 27 A N 0.632 123.507 122.820 0.090 0.000 2.019 27 A HA -0.195 4.117 4.320 -0.013 0.000 0.219 27 A C 1.910 179.665 177.584 0.285 0.000 1.164 27 A CA 1.512 53.643 52.037 0.158 0.000 0.644 27 A CB -0.313 18.691 19.000 0.006 0.000 0.805 27 A HN 0.390 nan 8.150 nan 0.000 0.449 28 Q N 0.304 120.216 119.800 0.187 0.000 2.319 28 Q HA 0.093 4.425 4.340 -0.013 0.000 0.202 28 Q C 0.532 176.606 176.000 0.124 0.000 0.896 28 Q CA 0.259 56.182 55.803 0.201 0.000 0.942 28 Q CB 0.191 29.012 28.738 0.138 0.000 1.083 28 Q HN 0.715 nan 8.270 nan 0.000 0.510 29 S N 0.121 115.882 115.700 0.102 0.000 2.579 29 S HA 0.036 4.498 4.470 -0.013 0.000 0.275 29 S C 1.273 175.907 174.600 0.057 0.000 1.345 29 S CA -0.033 58.207 58.200 0.067 0.000 1.031 29 S CB 1.382 64.617 63.200 0.057 0.000 0.892 29 S HN 0.266 nan 8.310 nan 0.000 0.529 30 S N 0.911 116.633 115.700 0.037 0.000 2.474 30 S HA -0.074 4.388 4.470 -0.013 0.000 0.235 30 S C 0.626 175.239 174.600 0.020 0.000 0.997 30 S CA 0.802 59.015 58.200 0.022 0.000 0.949 30 S CB -0.447 62.762 63.200 0.014 0.000 0.766 30 S HN 0.783 nan 8.310 nan 0.000 0.517 31 D N 0.943 121.359 120.400 0.028 0.000 2.301 31 D HA 0.281 4.913 4.640 -0.013 0.000 0.206 31 D C 0.644 176.965 176.300 0.035 0.000 0.979 31 D CA -0.053 53.962 54.000 0.025 0.000 0.874 31 D CB -0.109 40.704 40.800 0.022 0.000 0.968 31 D HN 0.429 nan 8.370 nan 0.000 0.510 32 I N 1.470 122.073 120.570 0.055 0.000 2.692 32 I HA -0.051 4.111 4.170 -0.013 0.000 0.284 32 I C -0.194 175.975 176.117 0.087 0.000 1.159 32 I CA -0.556 60.790 61.300 0.077 0.000 1.423 32 I CB 0.709 38.775 38.000 0.110 0.000 1.380 32 I HN -0.187 nan 8.210 nan 0.000 0.580 33 L N 8.163 129.447 121.223 0.102 0.000 2.416 33 L HA 0.260 4.592 4.340 -0.013 0.000 0.272 33 L C -0.621 176.388 176.870 0.232 0.000 1.161 33 L CA 0.391 55.318 54.840 0.145 0.000 0.845 33 L CB 1.029 43.154 42.059 0.111 0.000 1.119 33 L HN 0.319 nan 8.230 nan 0.000 0.464 34 V N 5.434 125.481 119.914 0.222 0.000 2.459 34 V HA 0.365 4.477 4.120 -0.013 0.000 0.295 34 V C -0.845 175.388 176.094 0.230 0.000 1.029 34 V CA -0.680 61.721 62.300 0.168 0.000 0.874 34 V CB 1.743 33.467 31.823 -0.165 0.000 0.985 34 V HN 0.824 nan 8.190 nan 0.000 0.438 35 W N 6.164 127.476 121.300 0.020 0.000 2.475 35 W HA 0.384 5.036 4.660 -0.013 0.000 0.320 35 W C -0.597 175.874 176.519 -0.080 0.000 1.022 35 W CA -0.738 56.478 57.345 -0.216 0.000 1.240 35 W CB 1.529 30.778 29.460 -0.351 0.000 1.328 35 W HN 0.675 nan 8.180 nan 0.000 0.439 36 N N 6.106 124.302 118.700 -0.840 0.000 2.430 36 N HA 0.137 4.869 4.740 -0.013 0.000 0.265 36 N C -0.363 174.717 175.510 -0.717 0.000 1.100 36 N CA -0.227 52.491 53.050 -0.554 0.000 0.961 36 N CB 0.733 38.942 38.487 -0.462 0.000 1.075 36 N HN 0.455 nan 8.380 nan 0.000 0.478 37 L N 2.306 123.391 121.223 -0.229 0.000 2.456 37 L HA 0.045 4.377 4.340 -0.013 0.000 0.272 37 L C 1.353 178.200 176.870 -0.038 0.000 1.189 37 L CA 0.211 55.036 54.840 -0.026 0.000 0.846 37 L CB 0.602 42.735 42.059 0.122 0.000 1.111 37 L HN 0.432 nan 8.230 nan 0.000 0.475 38 T N 3.522 118.119 114.554 0.071 0.000 2.899 38 T HA 0.130 4.472 4.350 -0.013 0.000 0.295 38 T C -1.463 173.310 174.700 0.121 0.000 1.033 38 T CA -1.191 60.962 62.100 0.089 0.000 1.084 38 T CB 1.499 70.478 68.868 0.184 0.000 0.979 38 T HN 0.415 nan 8.240 nan 0.000 0.532 39 P HA -0.156 nan 4.420 nan 0.000 0.216 39 P C 1.591 178.970 177.300 0.133 0.000 1.157 39 P CA 1.095 64.261 63.100 0.112 0.000 0.880 39 P CB 0.145 31.912 31.700 0.111 0.000 0.791 40 R N -0.122 120.478 120.500 0.167 0.000 2.092 40 R HA -0.135 4.197 4.340 -0.013 0.000 0.231 40 R C 2.200 178.620 176.300 0.200 0.000 1.119 40 R CA 1.540 57.729 56.100 0.147 0.000 0.970 40 R CB -0.426 29.936 30.300 0.102 0.000 0.864 40 R HN 0.257 nan 8.270 nan 0.000 0.440 41 Q N 0.278 120.217 119.800 0.232 0.000 2.124 41 Q HA -0.128 4.205 4.340 -0.013 0.000 0.202 41 Q C 2.251 178.418 176.000 0.278 0.000 0.977 41 Q CA 1.285 57.263 55.803 0.293 0.000 0.850 41 Q CB -0.034 28.863 28.738 0.266 0.000 0.901 41 Q HN 0.351 nan 8.270 nan 0.000 0.429 42 L N -0.349 120.987 121.223 0.189 0.000 2.046 42 L HA -0.254 4.078 4.340 -0.013 0.000 0.208 42 L C 2.447 179.388 176.870 0.119 0.000 1.077 42 L CA 0.890 55.811 54.840 0.135 0.000 0.747 42 L CB -0.326 41.783 42.059 0.083 0.000 0.896 42 L HN 0.410 nan 8.230 nan 0.000 0.432 43 C N -0.364 119.011 119.300 0.125 0.000 2.432 43 C HA -0.157 4.295 4.460 -0.013 0.000 0.277 43 C C 2.397 177.445 174.990 0.096 0.000 1.249 43 C CA 0.560 59.634 59.018 0.094 0.000 1.725 43 C CB -0.797 27.001 27.740 0.097 0.000 2.028 43 C HN 0.554 nan 8.230 nan 0.000 0.477 44 D N 0.547 121.077 120.400 0.215 0.000 2.097 44 D HA -0.087 4.545 4.640 -0.013 0.000 0.195 44 D C 1.906 178.257 176.300 0.085 0.000 0.989 44 D CA 0.877 55.053 54.000 0.293 0.000 0.827 44 D CB -0.521 40.569 40.800 0.484 0.000 0.966 44 D HN 0.447 nan 8.370 nan 0.000 0.456 45 I N 0.799 121.452 120.570 0.138 0.000 2.286 45 I HA -0.257 3.905 4.170 -0.013 0.000 0.248 45 I C 2.247 178.332 176.117 -0.054 0.000 1.115 45 I CA 1.202 62.525 61.300 0.039 0.000 1.392 45 I CB 0.076 38.204 38.000 0.213 0.000 1.065 45 I HN -0.006 nan 8.210 nan 0.000 0.418 46 E N 0.409 120.582 120.200 -0.045 0.000 2.077 46 E HA -0.239 4.103 4.350 -0.013 0.000 0.193 46 E C 2.175 178.669 176.600 -0.178 0.000 0.989 46 E CA 1.041 57.395 56.400 -0.076 0.000 0.800 46 E CB 0.061 29.750 29.700 -0.019 0.000 0.746 46 E HN 0.361 nan 8.360 nan 0.000 0.452 47 L N 0.819 121.833 121.223 -0.349 0.000 2.201 47 L HA -0.090 4.242 4.340 -0.013 0.000 0.212 47 L C 2.181 178.747 176.870 -0.507 0.000 1.105 47 L CA 1.182 55.635 54.840 -0.644 0.000 0.775 47 L CB -0.609 40.507 42.059 -1.572 0.000 0.913 47 L HN 0.347 nan 8.230 nan 0.000 0.440 48 I N -0.763 119.614 120.570 -0.321 0.000 2.206 48 I HA -0.280 3.882 4.170 -0.013 0.000 0.239 48 I C 2.367 178.414 176.117 -0.116 0.000 1.078 48 I CA 0.759 61.980 61.300 -0.130 0.000 1.367 48 I CB -0.234 37.666 38.000 -0.168 0.000 1.078 48 I HN 0.110 nan 8.210 nan 0.000 0.413 49 L N 0.563 121.717 121.223 -0.116 0.000 2.187 49 L HA -0.252 4.080 4.340 -0.013 0.000 0.213 49 L C 2.190 179.005 176.870 -0.092 0.000 1.100 49 L CA 1.567 56.356 54.840 -0.085 0.000 0.765 49 L CB -0.875 41.145 42.059 -0.066 0.000 0.904 49 L HN 0.419 nan 8.230 nan 0.000 0.437 50 N N -0.578 118.050 118.700 -0.120 0.000 2.216 50 N HA -0.110 4.622 4.740 -0.013 0.000 0.183 50 N C 1.421 176.837 175.510 -0.157 0.000 1.017 50 N CA 0.872 53.838 53.050 -0.139 0.000 0.861 50 N CB 0.236 38.623 38.487 -0.167 0.000 0.986 50 N HN 0.388 nan 8.380 nan 0.000 0.428 51 G N -1.108 107.616 108.800 -0.127 0.000 2.195 51 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.224 51 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.224 51 G C 0.858 175.711 174.900 -0.078 0.000 0.990 51 G CA 0.326 45.370 45.100 -0.093 0.000 0.639 51 G HN 0.486 nan 8.290 nan 0.000 0.514 52 G N 0.025 108.735 108.800 -0.150 0.000 2.462 52 G HA2 0.026 3.978 3.960 -0.013 0.000 0.220 52 G HA3 0.026 3.978 3.960 -0.013 0.000 0.220 52 G C 1.202 176.297 174.900 0.325 0.000 1.121 52 G CA 1.183 46.247 45.100 -0.060 0.000 0.758 52 G HN 0.593 nan 8.290 nan 0.000 0.559 53 F N 1.698 121.743 119.950 0.159 0.000 2.684 53 F HA 0.206 4.725 4.527 -0.013 0.000 0.298 53 F C 1.320 177.238 175.800 0.196 0.000 1.120 53 F CA -0.720 57.487 58.000 0.346 0.000 1.332 53 F CB 0.414 39.602 39.000 0.313 0.000 0.986 53 F HN 0.081 nan 8.300 nan 0.000 0.524 54 S N 1.695 117.575 115.700 0.300 0.000 2.568 54 S HA 0.053 4.515 4.470 -0.013 0.000 0.282 54 S C -1.290 173.456 174.600 0.244 0.000 1.338 54 S CA -1.111 57.184 58.200 0.157 0.000 1.045 54 S CB 0.901 64.155 63.200 0.090 0.000 0.873 54 S HN 0.088 nan 8.310 nan 0.000 0.516 55 P HA 0.047 nan 4.420 nan 0.000 0.239 55 P C 0.251 177.482 177.300 -0.115 0.000 1.184 55 P CA 0.185 63.260 63.100 -0.042 0.000 0.760 55 P CB -0.062 31.583 31.700 -0.091 0.000 0.884 56 L N 0.039 121.146 121.223 -0.194 0.000 2.514 56 L HA 0.023 4.355 4.340 -0.013 0.000 0.280 56 L C 1.209 178.009 176.870 -0.116 0.000 1.223 56 L CA 0.847 55.551 54.840 -0.226 0.000 0.864 56 L CB -0.324 41.557 42.059 -0.297 0.000 1.118 56 L HN -0.082 nan 8.230 nan 0.000 0.494 57 T N 0.906 115.389 114.554 -0.118 0.000 3.111 57 T HA 0.376 4.718 4.350 -0.013 0.000 0.284 57 T C 0.391 175.040 174.700 -0.085 0.000 0.983 57 T CA 0.267 62.317 62.100 -0.082 0.000 0.900 57 T CB 0.806 69.638 68.868 -0.060 0.000 1.132 57 T HN 0.939 nan 8.240 nan 0.000 0.531 58 G N 0.632 109.353 108.800 -0.132 0.000 2.341 58 G HA2 0.476 4.429 3.960 -0.013 0.000 0.299 58 G HA3 0.476 4.429 3.960 -0.013 0.000 0.299 58 G C -1.949 172.824 174.900 -0.212 0.000 1.274 58 G CA -0.932 44.085 45.100 -0.138 0.000 0.853 58 G HN 0.091 nan 8.290 nan 0.000 0.493 59 F N 1.026 120.988 119.950 0.019 0.000 2.396 59 F HA 0.504 5.023 4.527 -0.013 0.000 0.343 59 F C 1.250 177.053 175.800 0.006 0.000 1.104 59 F CA -0.544 57.464 58.000 0.012 0.000 1.161 59 F CB 1.130 40.132 39.000 0.004 0.000 1.146 59 F HN 0.140 nan 8.300 nan 0.000 0.522 60 L N 3.765 125.082 121.223 0.158 0.000 2.540 60 L HA -0.028 4.304 4.340 -0.013 0.000 0.276 60 L C 0.232 177.230 176.870 0.212 0.000 1.212 60 L CA -0.336 54.577 54.840 0.122 0.000 0.893 60 L CB -0.132 41.999 42.059 0.121 0.000 1.138 60 L HN 0.691 nan 8.230 nan 0.000 0.491 61 N N 1.206 119.981 118.700 0.125 0.000 2.408 61 N HA 0.007 4.739 4.740 -0.013 0.000 0.260 61 N C 0.571 176.025 175.510 -0.093 0.000 1.242 61 N CA -0.649 52.446 53.050 0.074 0.000 0.959 61 N CB 0.496 38.982 38.487 -0.001 0.000 1.201 61 N HN 0.589 nan 8.380 nan 0.000 0.511 62 E N -0.293 119.525 120.200 -0.638 0.000 2.130 62 E HA -0.363 3.979 4.350 -0.013 0.000 0.196 62 E C 1.148 177.623 176.600 -0.208 0.000 0.998 62 E CA 1.460 57.353 56.400 -0.846 0.000 0.806 62 E CB -0.131 28.904 29.700 -1.108 0.000 0.738 62 E HN 0.653 nan 8.360 nan 0.000 0.459 63 N N 0.855 119.464 118.700 -0.151 0.000 2.013 63 N HA -0.189 4.543 4.740 -0.013 0.000 0.195 63 N C 1.429 176.924 175.510 -0.025 0.000 1.051 63 N CA 2.088 55.095 53.050 -0.071 0.000 0.851 63 N CB -0.333 38.115 38.487 -0.065 0.000 1.044 63 N HN 0.151 nan 8.380 nan 0.000 0.422 64 D N -1.006 119.386 120.400 -0.013 0.000 2.149 64 D HA -0.183 4.449 4.640 -0.013 0.000 0.198 64 D C 1.717 178.044 176.300 0.045 0.000 0.990 64 D CA 0.799 54.795 54.000 -0.007 0.000 0.839 64 D CB -0.481 40.294 40.800 -0.041 0.000 0.948 64 D HN 0.424 nan 8.370 nan 0.000 0.460 65 Y N 1.874 122.169 120.300 -0.008 0.000 2.097 65 Y HA -0.263 4.279 4.550 -0.013 0.000 0.282 65 Y C 2.500 178.425 175.900 0.042 0.000 1.152 65 Y CA 1.918 60.058 58.100 0.067 0.000 1.136 65 Y CB -0.451 38.143 38.460 0.223 0.000 0.975 65 Y HN -0.163 nan 8.280 nan 0.000 0.498 66 S N -0.726 114.944 115.700 -0.049 0.000 2.368 66 S HA -0.239 4.223 4.470 -0.013 0.000 0.225 66 S C 2.253 176.760 174.600 -0.156 0.000 1.030 66 S CA 1.347 59.452 58.200 -0.159 0.000 0.999 66 S CB -0.756 62.434 63.200 -0.017 0.000 0.844 66 S HN 0.603 nan 8.310 nan 0.000 0.459 67 S N 0.625 116.272 115.700 -0.089 0.000 2.382 67 S HA -0.086 4.376 4.470 -0.013 0.000 0.228 67 S C 1.859 176.411 174.600 -0.081 0.000 1.027 67 S CA 1.181 59.341 58.200 -0.067 0.000 0.991 67 S CB -0.311 62.865 63.200 -0.040 0.000 0.823 67 S HN 0.310 nan 8.310 nan 0.000 0.469 68 V N 1.133 120.988 119.914 -0.099 0.000 2.307 68 V HA -0.098 4.014 4.120 -0.013 0.000 0.245 68 V C 2.446 178.437 176.094 -0.173 0.000 1.045 68 V CA 1.668 63.919 62.300 -0.083 0.000 1.024 68 V CB -0.667 31.148 31.823 -0.013 0.000 0.651 68 V HN 0.395 nan 8.190 nan 0.000 0.449 69 V N 0.933 120.664 119.914 -0.306 0.000 2.287 69 V HA -0.266 3.846 4.120 -0.013 0.000 0.248 69 V C 2.729 178.705 176.094 -0.196 0.000 1.053 69 V CA 2.764 64.868 62.300 -0.326 0.000 1.027 69 V CB -0.963 30.580 31.823 -0.467 0.000 0.646 69 V HN 0.829 nan 8.190 nan 0.000 0.447 70 T N -3.627 110.837 114.554 -0.151 0.000 3.044 70 T HA -0.017 4.325 4.350 -0.013 0.000 0.255 70 T C 1.130 175.798 174.700 -0.054 0.000 1.073 70 T CA 1.007 63.054 62.100 -0.088 0.000 1.125 70 T CB 0.007 68.834 68.868 -0.068 0.000 0.908 70 T HN 0.461 nan 8.240 nan 0.000 0.480 71 D N 0.340 120.709 120.400 -0.053 0.000 2.500 71 D HA 0.257 4.889 4.640 -0.013 0.000 0.217 71 D C 0.357 176.649 176.300 -0.012 0.000 1.159 71 D CA 0.087 54.075 54.000 -0.019 0.000 0.828 71 D CB 0.557 41.349 40.800 -0.014 0.000 1.039 71 D HN 0.269 nan 8.370 nan 0.000 0.512 72 S N 0.489 116.165 115.700 -0.039 0.000 3.561 72 S HA -0.219 4.243 4.470 -0.013 0.000 0.318 72 S C 0.247 174.826 174.600 -0.035 0.000 1.181 72 S CA 0.816 58.986 58.200 -0.050 0.000 0.916 72 S CB -0.802 62.379 63.200 -0.031 0.000 0.966 72 S HN 0.393 nan 8.310 nan 0.000 0.550 73 R N -0.759 119.742 120.500 0.001 0.000 2.774 73 R HA 0.639 4.971 4.340 -0.013 0.000 0.272 73 R C -0.495 175.827 176.300 0.037 0.000 1.000 73 R CA -0.952 55.167 56.100 0.032 0.000 0.906 73 R CB 1.053 31.354 30.300 0.002 0.000 1.227 73 R HN 0.123 nan 8.270 nan 0.000 0.468 74 L N 1.472 122.719 121.223 0.040 0.000 2.436 74 L HA 0.187 4.519 4.340 -0.013 0.000 0.265 74 L C 1.630 178.484 176.870 -0.028 0.000 1.168 74 L CA 0.063 54.891 54.840 -0.020 0.000 0.815 74 L CB 0.964 42.982 42.059 -0.069 0.000 1.109 74 L HN 0.929 nan 8.230 nan 0.000 0.462 75 A N 1.637 124.434 122.820 -0.037 0.000 2.009 75 A HA -0.254 4.059 4.320 -0.013 0.000 0.222 75 A C 1.546 179.111 177.584 -0.031 0.000 1.175 75 A CA 2.139 54.156 52.037 -0.033 0.000 0.651 75 A CB -0.674 18.304 19.000 -0.037 0.000 0.815 75 A HN 0.946 nan 8.150 nan 0.000 0.459 76 D N -2.403 117.975 120.400 -0.037 0.000 2.328 76 D HA 0.296 4.928 4.640 -0.013 0.000 0.226 76 D C 1.119 177.401 176.300 -0.029 0.000 1.066 76 D CA 0.942 54.921 54.000 -0.035 0.000 0.861 76 D CB -0.610 40.163 40.800 -0.045 0.000 0.912 76 D HN 0.891 nan 8.370 nan 0.000 0.521 77 G N -0.482 108.305 108.800 -0.021 0.000 2.195 77 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.246 77 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.246 77 G C 0.388 175.281 174.900 -0.011 0.000 0.984 77 G CA 0.226 45.318 45.100 -0.012 0.000 0.633 77 G HN 0.445 nan 8.290 nan 0.000 0.525 78 T N 2.254 116.796 114.554 -0.020 0.000 2.834 78 T HA 0.459 4.801 4.350 -0.013 0.000 0.298 78 T C 0.972 175.723 174.700 0.084 0.000 0.966 78 T CA -0.249 61.841 62.100 -0.018 0.000 1.141 78 T CB 1.187 70.007 68.868 -0.079 0.000 0.905 78 T HN 0.349 nan 8.240 nan 0.000 0.535 79 L N 4.215 125.504 121.223 0.111 0.000 2.578 79 L HA 0.086 4.418 4.340 -0.013 0.000 0.279 79 L C -0.124 176.913 176.870 0.278 0.000 1.227 79 L CA 0.459 55.338 54.840 0.066 0.000 0.900 79 L CB 0.175 42.191 42.059 -0.071 0.000 1.144 79 L HN 0.655 nan 8.230 nan 0.000 0.496 80 W N 4.060 125.306 121.300 -0.091 0.000 3.698 80 W HA 0.062 4.715 4.660 -0.012 0.000 0.315 80 W C 0.253 176.672 176.519 -0.167 0.000 1.129 80 W CA -0.373 56.917 57.345 -0.093 0.000 1.299 80 W CB 1.470 30.889 29.460 -0.069 0.000 1.181 80 W HN 0.637 nan 8.180 nan 0.000 0.423 81 T N 1.063 115.284 114.554 -0.556 0.000 3.037 81 T HA 0.260 4.602 4.350 -0.013 0.000 0.251 81 T C 0.525 174.951 174.700 -0.457 0.000 1.079 81 T CA 0.397 62.266 62.100 -0.385 0.000 1.067 81 T CB 0.678 69.376 68.868 -0.283 0.000 0.948 81 T HN 0.134 nan 8.240 nan 0.000 0.496 82 I N 2.915 123.017 120.570 -0.780 0.000 2.382 82 I HA 0.438 4.600 4.170 -0.013 0.000 0.286 82 I C -2.915 173.010 176.117 -0.320 0.000 1.002 82 I CA -3.363 57.506 61.300 -0.719 0.000 1.135 82 I CB 1.474 38.604 38.000 -1.449 0.000 1.288 82 I HN -0.100 nan 8.210 nan 0.000 0.448 83 P HA 0.144 nan 4.420 nan 0.000 0.265 83 P C -0.491 176.839 177.300 0.050 0.000 1.222 83 P CA 0.048 63.190 63.100 0.069 0.000 0.767 83 P CB 0.270 32.054 31.700 0.140 0.000 0.801 84 I N 4.322 124.954 120.570 0.102 0.000 2.347 84 I HA 0.235 4.397 4.170 -0.013 0.000 0.283 84 I C 0.702 176.931 176.117 0.187 0.000 1.058 84 I CA -0.127 61.253 61.300 0.134 0.000 1.202 84 I CB 0.389 38.473 38.000 0.140 0.000 1.386 84 I HN 0.292 nan 8.210 nan 0.000 0.475 85 T N 3.207 117.813 114.554 0.086 0.000 2.907 85 T HA 0.594 4.936 4.350 -0.013 0.000 0.292 85 T C -0.527 174.063 174.700 -0.183 0.000 1.043 85 T CA -0.827 61.224 62.100 -0.081 0.000 1.003 85 T CB 2.450 70.848 68.868 -0.783 0.000 1.084 85 T HN 0.206 nan 8.240 nan 0.000 0.483 86 L N 3.779 124.739 121.223 -0.439 0.000 2.302 86 L HA 0.312 4.644 4.340 -0.013 0.000 0.285 86 L C -0.191 176.413 176.870 -0.443 0.000 1.090 86 L CA -0.426 53.956 54.840 -0.763 0.000 0.866 86 L CB -0.321 41.050 42.059 -1.146 0.000 1.244 86 L HN 0.743 nan 8.230 nan 0.000 0.435 87 D N 4.150 124.389 120.400 -0.268 0.000 2.348 87 D HA 0.205 4.837 4.640 -0.013 0.000 0.253 87 D C -0.298 175.924 176.300 -0.131 0.000 1.161 87 D CA -0.225 53.747 54.000 -0.047 0.000 0.876 87 D CB 2.120 42.984 40.800 0.107 0.000 1.160 87 D HN 0.270 nan 8.370 nan 0.000 0.459 88 V N 1.481 121.309 119.914 -0.144 0.000 3.141 88 V HA 0.234 4.346 4.120 -0.013 0.000 0.312 88 V C -0.663 175.465 176.094 0.057 0.000 1.157 88 V CA -0.821 61.305 62.300 -0.290 0.000 1.041 88 V CB 2.353 33.826 31.823 -0.584 0.000 1.071 88 V HN 0.813 nan 8.190 nan 0.000 0.441 89 D N -0.057 120.425 120.400 0.137 0.000 2.348 89 D HA 0.209 4.841 4.640 -0.013 0.000 0.249 89 D C 0.887 177.215 176.300 0.047 0.000 1.110 89 D CA -0.209 53.901 54.000 0.183 0.000 0.967 89 D CB 0.866 41.784 40.800 0.197 0.000 1.139 89 D HN 0.623 nan 8.370 nan 0.000 0.466 90 E N 0.358 120.547 120.200 -0.018 0.000 2.049 90 E HA -0.322 4.020 4.350 -0.013 0.000 0.198 90 E C 1.999 178.451 176.600 -0.246 0.000 1.007 90 E CA 1.534 57.719 56.400 -0.359 0.000 0.809 90 E CB -0.351 29.290 29.700 -0.098 0.000 0.749 90 E HN 0.595 nan 8.360 nan 0.000 0.450 91 A N 0.124 122.911 122.820 -0.055 0.000 1.972 91 A HA -0.181 4.131 4.320 -0.013 0.000 0.219 91 A C 1.973 179.558 177.584 0.002 0.000 1.169 91 A CA 1.306 53.331 52.037 -0.019 0.000 0.635 91 A CB -0.760 18.267 19.000 0.044 0.000 0.810 91 A HN 0.506 nan 8.150 nan 0.000 0.446 92 F N 0.594 120.506 119.950 -0.063 0.000 2.206 92 F HA 0.107 4.626 4.527 -0.013 0.000 0.298 92 F C 2.478 178.195 175.800 -0.139 0.000 1.090 92 F CA 0.837 58.814 58.000 -0.039 0.000 1.323 92 F CB -0.320 38.712 39.000 0.054 0.000 1.028 92 F HN 0.234 nan 8.300 nan 0.000 0.492 93 A N 0.049 122.760 122.820 -0.181 0.000 1.972 93 A HA -0.216 4.096 4.320 -0.013 0.000 0.219 93 A C 2.023 179.420 177.584 -0.311 0.000 1.169 93 A CA 1.750 53.606 52.037 -0.302 0.000 0.635 93 A CB -0.910 17.787 19.000 -0.505 0.000 0.810 93 A HN 0.471 nan 8.150 nan 0.000 0.446 94 N N -0.395 118.134 118.700 -0.286 0.000 2.550 94 N HA -0.061 4.671 4.740 -0.013 0.000 0.186 94 N C 1.144 176.531 175.510 -0.204 0.000 1.110 94 N CA 0.733 53.655 53.050 -0.213 0.000 0.912 94 N CB -0.008 38.381 38.487 -0.164 0.000 0.968 94 N HN 0.689 nan 8.380 nan 0.000 0.448 95 Q N 0.017 119.639 119.800 -0.297 0.000 2.247 95 Q HA 0.252 4.584 4.340 -0.013 0.000 0.211 95 Q C 0.354 176.161 176.000 -0.323 0.000 0.861 95 Q CA 0.088 55.714 55.803 -0.294 0.000 0.949 95 Q CB 0.844 29.376 28.738 -0.343 0.000 1.115 95 Q HN 0.391 nan 8.270 nan 0.000 0.507 96 I N -1.875 118.496 120.570 -0.332 0.000 2.892 96 I HA 0.644 4.806 4.170 -0.013 0.000 0.306 96 I C -0.954 175.075 176.117 -0.147 0.000 1.078 96 I CA -1.267 59.884 61.300 -0.249 0.000 1.032 96 I CB 2.171 39.993 38.000 -0.296 0.000 1.229 96 I HN -0.157 nan 8.210 nan 0.000 0.435 97 K N 2.063 122.407 120.400 -0.094 0.000 2.571 97 K HA 0.646 4.958 4.320 -0.013 0.000 0.289 97 K C -3.257 173.326 176.600 -0.030 0.000 1.028 97 K CA -1.850 54.405 56.287 -0.053 0.000 0.895 97 K CB 0.995 33.466 32.500 -0.048 0.000 1.534 97 K HN 0.228 nan 8.250 nan 0.000 0.421 98 P HA -0.067 nan 4.420 nan 0.000 0.264 98 P C -0.654 176.643 177.300 -0.004 0.000 1.179 98 P CA 0.898 63.997 63.100 -0.002 0.000 0.763 98 P CB 0.150 31.850 31.700 -0.000 0.000 0.806 99 D N -1.544 118.858 120.400 0.004 0.000 2.653 99 D HA -0.135 4.497 4.640 -0.013 0.000 0.184 99 D C -0.178 176.125 176.300 0.006 0.000 0.993 99 D CA 1.343 55.346 54.000 0.006 0.000 1.027 99 D CB -1.798 39.003 40.800 0.001 0.000 1.089 99 D HN 0.372 nan 8.370 nan 0.000 0.447 100 T N 1.699 116.252 114.554 -0.002 0.000 2.930 100 T HA 0.246 4.588 4.350 -0.013 0.000 0.306 100 T C 0.802 175.514 174.700 0.021 0.000 1.045 100 T CA 0.105 62.202 62.100 -0.004 0.000 1.134 100 T CB 0.930 69.778 68.868 -0.033 0.000 0.961 100 T HN 0.048 nan 8.240 nan 0.000 0.545 101 R N 2.527 123.047 120.500 0.033 0.000 2.255 101 R HA 0.468 4.800 4.340 -0.013 0.000 0.326 101 R C -0.545 175.810 176.300 0.091 0.000 0.986 101 R CA -0.802 55.334 56.100 0.060 0.000 0.847 101 R CB 0.924 31.258 30.300 0.056 0.000 1.111 101 R HN 0.416 nan 8.270 nan 0.000 0.452 102 I N 2.011 122.658 120.570 0.129 0.000 2.441 102 I HA 0.358 4.521 4.170 -0.013 0.000 0.295 102 I C 0.377 176.631 176.117 0.228 0.000 0.994 102 I CA -1.060 60.362 61.300 0.202 0.000 1.144 102 I CB 1.606 39.761 38.000 0.257 0.000 1.314 102 I HN 0.633 nan 8.210 nan 0.000 0.445 103 A N 7.522 130.513 122.820 0.286 0.000 2.276 103 A HA 0.680 4.992 4.320 -0.013 0.000 0.300 103 A C -0.363 177.483 177.584 0.437 0.000 1.235 103 A CA -0.475 51.767 52.037 0.340 0.000 0.867 103 A CB 0.282 19.571 19.000 0.481 0.000 1.137 103 A HN 0.685 nan 8.150 nan 0.000 0.527 104 L N 3.177 124.591 121.223 0.319 0.000 2.257 104 L HA 0.476 4.808 4.340 -0.013 0.000 0.290 104 L C -0.966 176.044 176.870 0.234 0.000 1.044 104 L CA -0.207 54.828 54.840 0.325 0.000 0.810 104 L CB 0.549 42.766 42.059 0.264 0.000 1.193 104 L HN 0.607 nan 8.230 nan 0.000 0.425 105 F N 1.371 121.342 119.950 0.035 0.000 2.483 105 F HA 0.455 4.974 4.527 -0.013 0.000 0.329 105 F C 0.364 176.142 175.800 -0.037 0.000 1.064 105 F CA -0.574 57.420 58.000 -0.008 0.000 0.986 105 F CB 1.752 40.731 39.000 -0.034 0.000 1.218 105 F HN 0.389 nan 8.300 nan 0.000 0.484 106 Q N 1.306 121.181 119.800 0.124 0.000 2.316 106 Q HA 0.269 4.601 4.340 -0.013 0.000 0.264 106 Q C -0.979 175.064 176.000 0.072 0.000 0.987 106 Q CA -0.553 55.281 55.803 0.051 0.000 0.852 106 Q CB 1.140 29.870 28.738 -0.012 0.000 1.287 106 Q HN 0.709 nan 8.270 nan 0.000 0.448 107 D N 3.753 124.171 120.400 0.030 0.000 2.701 107 D HA -0.223 4.409 4.640 -0.013 0.000 0.235 107 D C -0.641 175.679 176.300 0.033 0.000 1.155 107 D CA 1.559 55.572 54.000 0.021 0.000 0.649 107 D CB -0.689 40.131 40.800 0.034 0.000 1.050 107 D HN 0.918 nan 8.370 nan 0.000 0.425 108 D N -1.501 118.916 120.400 0.028 0.000 3.070 108 D HA -0.261 4.371 4.640 -0.013 0.000 0.220 108 D C 1.182 177.534 176.300 0.088 0.000 1.176 108 D CA 1.761 55.755 54.000 -0.009 0.000 0.924 108 D CB -0.858 39.898 40.800 -0.072 0.000 1.124 108 D HN 0.840 nan 8.370 nan 0.000 0.411 109 E N -0.949 119.409 120.200 0.263 0.000 2.641 109 E HA 0.185 4.528 4.350 -0.013 0.000 0.201 109 E C 0.719 177.505 176.600 0.310 0.000 0.921 109 E CA -0.286 56.302 56.400 0.314 0.000 1.551 109 E CB 0.385 30.168 29.700 0.137 0.000 1.640 109 E HN 0.129 nan 8.360 nan 0.000 0.906 110 I N 3.825 124.488 120.570 0.156 0.000 2.304 110 I HA 0.302 4.464 4.170 -0.013 0.000 0.291 110 I C -2.453 173.439 176.117 -0.374 0.000 1.018 110 I CA -2.460 58.800 61.300 -0.066 0.000 1.260 110 I CB 0.924 38.893 38.000 -0.051 0.000 1.390 110 I HN -0.213 nan 8.210 nan 0.000 0.475 111 P HA 0.111 nan 4.420 nan 0.000 0.270 111 P C 0.329 177.382 177.300 -0.412 0.000 1.242 111 P CA 0.003 62.565 63.100 -0.896 0.000 0.768 111 P CB 0.725 32.047 31.700 -0.629 0.000 0.820 112 I N 2.121 122.502 120.570 -0.315 0.000 2.729 112 I HA 0.323 4.485 4.170 -0.013 0.000 0.256 112 I C 1.054 177.127 176.117 -0.074 0.000 1.115 112 I CA 0.566 61.785 61.300 -0.134 0.000 1.446 112 I CB -1.041 36.929 38.000 -0.049 0.000 1.176 112 I HN 0.280 nan 8.210 nan 0.000 0.446 113 A N 0.448 123.245 122.820 -0.039 0.000 2.566 113 A HA 0.632 4.944 4.320 -0.013 0.000 0.290 113 A C -1.553 176.067 177.584 0.059 0.000 1.071 113 A CA -0.437 51.609 52.037 0.015 0.000 0.658 113 A CB 1.160 20.194 19.000 0.057 0.000 1.285 113 A HN -0.052 nan 8.150 nan 0.000 0.427 114 I N 1.267 121.877 120.570 0.066 0.000 2.378 114 I HA 0.470 4.632 4.170 -0.013 0.000 0.291 114 I C -0.674 175.507 176.117 0.106 0.000 0.992 114 I CA -0.414 60.941 61.300 0.092 0.000 1.154 114 I CB 1.055 39.096 38.000 0.067 0.000 1.315 114 I HN 0.630 nan 8.210 nan 0.000 0.448 115 L N 6.644 127.947 121.223 0.134 0.000 2.295 115 L HA 0.537 4.869 4.340 -0.013 0.000 0.285 115 L C -0.030 176.901 176.870 0.103 0.000 1.035 115 L CA 0.310 55.232 54.840 0.137 0.000 0.806 115 L CB 1.632 43.792 42.059 0.168 0.000 1.214 115 L HN 0.540 nan 8.230 nan 0.000 0.426 116 T N 4.772 119.377 114.554 0.084 0.000 2.753 116 T HA 0.395 4.737 4.350 -0.013 0.000 0.297 116 T C -0.114 174.622 174.700 0.059 0.000 0.981 116 T CA -0.348 61.788 62.100 0.060 0.000 0.956 116 T CB 0.696 69.590 68.868 0.044 0.000 0.936 116 T HN 0.418 nan 8.240 nan 0.000 0.463 117 V N 4.833 124.777 119.914 0.049 0.000 2.763 117 V HA 0.086 4.199 4.120 -0.013 0.000 0.306 117 V C 1.306 177.423 176.094 0.037 0.000 1.059 117 V CA 0.431 62.757 62.300 0.044 0.000 1.138 117 V CB 0.826 32.661 31.823 0.020 0.000 0.940 117 V HN 1.004 nan 8.190 nan 0.000 0.489 118 Q N 1.158 120.986 119.800 0.047 0.000 2.089 118 Q HA 0.360 4.692 4.340 -0.013 0.000 0.227 118 Q C -0.361 175.661 176.000 0.037 0.000 0.774 118 Q CA -0.332 55.490 55.803 0.033 0.000 0.960 118 Q CB 1.392 30.147 28.738 0.028 0.000 1.179 118 Q HN 0.671 nan 8.270 nan 0.000 0.460 119 D N 0.161 120.603 120.400 0.069 0.000 2.706 119 D HA 0.404 5.036 4.640 -0.013 0.000 0.225 119 D C -1.774 174.636 176.300 0.184 0.000 1.241 119 D CA -0.432 53.631 54.000 0.105 0.000 0.784 119 D CB 2.849 43.703 40.800 0.090 0.000 1.521 119 D HN -0.034 nan 8.370 nan 0.000 0.461 120 V N 3.846 123.893 119.914 0.222 0.000 2.610 120 V HA 0.512 4.624 4.120 -0.013 0.000 0.298 120 V C -1.175 175.109 176.094 0.317 0.000 1.067 120 V CA -0.729 61.697 62.300 0.211 0.000 0.894 120 V CB 1.120 32.987 31.823 0.073 0.000 1.015 120 V HN 0.503 nan 8.190 nan 0.000 0.432 121 Y N 1.437 121.755 120.300 0.029 0.000 2.615 121 Y HA 0.747 5.289 4.550 -0.013 0.000 0.341 121 Y C -0.638 175.192 175.900 -0.116 0.000 1.089 121 Y CA -2.193 55.897 58.100 -0.018 0.000 1.049 121 Y CB 1.893 40.318 38.460 -0.058 0.000 1.296 121 Y HN 0.469 nan 8.280 nan 0.000 0.470 122 K N 4.203 124.512 120.400 -0.152 0.000 2.419 122 K HA 0.413 4.725 4.320 -0.013 0.000 0.244 122 K C -2.696 173.673 176.600 -0.385 0.000 1.045 122 K CA -1.979 54.002 56.287 -0.511 0.000 1.004 122 K CB 0.572 32.744 32.500 -0.548 0.000 1.376 122 K HN 0.630 nan 8.250 nan 0.000 0.460 123 P HA -0.020 nan 4.420 nan 0.000 0.269 123 P C -1.010 176.153 177.300 -0.227 0.000 1.215 123 P CA -0.166 62.743 63.100 -0.317 0.000 0.780 123 P CB 0.608 31.926 31.700 -0.637 0.000 0.898 124 N N 1.368 120.042 118.700 -0.044 0.000 2.415 124 N HA 0.019 4.751 4.740 -0.013 0.000 0.250 124 N C 1.113 176.610 175.510 -0.022 0.000 1.127 124 N CA -0.389 52.645 53.050 -0.027 0.000 0.945 124 N CB 0.195 38.697 38.487 0.026 0.000 1.196 124 N HN 0.228 nan 8.380 nan 0.000 0.499 125 K N 1.328 121.668 120.400 -0.101 0.000 2.283 125 K HA -0.086 4.226 4.320 -0.013 0.000 0.202 125 K C 1.340 177.938 176.600 -0.002 0.000 1.048 125 K CA 1.055 57.226 56.287 -0.193 0.000 0.948 125 K CB 0.168 32.308 32.500 -0.599 0.000 0.742 125 K HN 0.545 nan 8.250 nan 0.000 0.458 126 T N 1.729 116.392 114.554 0.182 0.000 2.777 126 T HA -0.053 4.289 4.350 -0.013 0.000 0.266 126 T C 1.830 176.616 174.700 0.143 0.000 1.040 126 T CA 0.916 63.179 62.100 0.271 0.000 1.141 126 T CB -0.057 68.931 68.868 0.200 0.000 0.868 126 T HN 0.147 nan 8.240 nan 0.000 0.444 127 I N 0.703 121.321 120.570 0.080 0.000 2.315 127 I HA -0.116 4.046 4.170 -0.013 0.000 0.248 127 I C 2.693 178.810 176.117 0.000 0.000 1.117 127 I CA 1.215 62.537 61.300 0.037 0.000 1.404 127 I CB -0.307 37.707 38.000 0.024 0.000 1.071 127 I HN 0.351 nan 8.210 nan 0.000 0.419 128 E N 1.240 121.446 120.200 0.010 0.000 2.047 128 E HA -0.216 4.126 4.350 -0.013 0.000 0.191 128 E C 2.325 178.871 176.600 -0.090 0.000 0.987 128 E CA 1.235 57.602 56.400 -0.055 0.000 0.799 128 E CB 0.012 29.746 29.700 0.057 0.000 0.752 128 E HN 0.453 nan 8.360 nan 0.000 0.449 129 A N 1.029 123.893 122.820 0.074 0.000 1.883 129 A HA -0.257 4.055 4.320 -0.013 0.000 0.217 129 A C 2.050 179.699 177.584 0.108 0.000 1.186 129 A CA 1.970 54.130 52.037 0.205 0.000 0.624 129 A CB -0.612 18.610 19.000 0.370 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.444 130 E N 0.100 120.347 120.200 0.077 0.000 2.015 130 E HA -0.124 4.218 4.350 -0.013 0.000 0.191 130 E C 1.994 178.588 176.600 -0.011 0.000 0.991 130 E CA 1.825 58.253 56.400 0.046 0.000 0.802 130 E CB -0.205 29.525 29.700 0.049 0.000 0.759 130 E HN 0.576 nan 8.360 nan 0.000 0.447 131 K N -0.599 119.767 120.400 -0.057 0.000 2.155 131 K HA -0.000 4.312 4.320 -0.013 0.000 0.203 131 K C 1.985 178.489 176.600 -0.160 0.000 1.052 131 K CA 1.113 57.346 56.287 -0.090 0.000 0.948 131 K CB 0.259 32.700 32.500 -0.099 0.000 0.728 131 K HN 0.058 nan 8.250 nan 0.000 0.448 132 V N -0.301 119.430 119.914 -0.307 0.000 2.672 132 V HA -0.021 4.091 4.120 -0.013 0.000 0.242 132 V C 1.234 177.050 176.094 -0.463 0.000 1.059 132 V CA 1.116 63.100 62.300 -0.526 0.000 1.081 132 V CB -0.098 31.147 31.823 -0.963 0.000 0.752 132 V HN 0.162 nan 8.190 nan 0.000 0.472 133 F N -0.349 119.541 119.950 -0.100 0.000 2.639 133 F HA 0.418 4.937 4.527 -0.013 0.000 0.302 133 F C 1.106 176.806 175.800 -0.166 0.000 1.097 133 F CA -0.414 57.441 58.000 -0.241 0.000 1.294 133 F CB 0.237 38.901 39.000 -0.560 0.000 1.027 133 F HN -0.056 nan 8.300 nan 0.000 0.550 134 R N -0.201 120.341 120.500 0.069 0.000 3.774 134 R HA -0.187 4.145 4.340 -0.013 0.000 0.320 134 R C 1.376 177.734 176.300 0.097 0.000 1.175 134 R CA 0.312 56.448 56.100 0.061 0.000 0.849 134 R CB -2.481 27.824 30.300 0.009 0.000 1.365 134 R HN 0.591 nan 8.270 nan 0.000 0.502 135 G N 0.849 109.719 108.800 0.117 0.000 2.243 135 G HA2 -0.384 3.568 3.960 -0.013 0.000 0.276 135 G HA3 -0.384 3.568 3.960 -0.013 0.000 0.276 135 G C 0.031 175.031 174.900 0.166 0.000 0.997 135 G CA 0.852 46.038 45.100 0.143 0.000 0.693 135 G HN 0.597 nan 8.290 nan 0.000 0.529 136 D N 0.290 120.823 120.400 0.221 0.000 2.325 136 D HA 0.309 4.941 4.640 -0.013 0.000 0.251 136 D C -0.450 176.021 176.300 0.285 0.000 1.196 136 D CA -2.067 52.087 54.000 0.258 0.000 0.866 136 D CB 1.049 42.073 40.800 0.374 0.000 1.101 136 D HN 0.072 nan 8.370 nan 0.000 0.476 137 P HA -0.163 nan 4.420 nan 0.000 0.218 137 P C 0.439 177.854 177.300 0.190 0.000 1.147 137 P CA 1.260 64.448 63.100 0.146 0.000 0.827 137 P CB 0.279 32.019 31.700 0.068 0.000 0.778 138 E N -2.917 117.444 120.200 0.268 0.000 2.489 138 E HA -0.060 4.282 4.350 -0.013 0.000 0.193 138 E C 0.691 177.436 176.600 0.242 0.000 1.057 138 E CA -0.164 56.408 56.400 0.287 0.000 0.866 138 E CB -0.261 29.645 29.700 0.342 0.000 0.916 138 E HN 0.377 nan 8.360 nan 0.000 0.500 139 H N 1.677 120.799 119.070 0.086 0.000 3.046 139 H HA -0.002 4.547 4.556 -0.013 0.000 0.303 139 H C -1.827 173.373 175.328 -0.213 0.000 1.002 139 H CA -1.666 54.177 56.048 -0.341 0.000 1.460 139 H CB 1.127 30.782 29.762 -0.179 0.000 1.493 139 H HN -0.110 nan 8.280 nan 0.000 0.559 140 P HA -0.211 nan 4.420 nan 0.000 0.218 140 P C 1.055 178.378 177.300 0.039 0.000 1.152 140 P CA 2.423 65.489 63.100 -0.056 0.000 0.857 140 P CB 0.129 31.729 31.700 -0.167 0.000 0.787 141 A N -1.260 121.580 122.820 0.033 0.000 1.929 141 A HA -0.128 4.184 4.320 -0.013 0.000 0.216 141 A C 2.181 179.656 177.584 -0.182 0.000 1.176 141 A CA 1.214 53.004 52.037 -0.412 0.000 0.628 141 A CB -1.398 16.611 19.000 -1.652 0.000 0.816 141 A HN 0.121 nan 8.150 nan 0.000 0.444 142 I N -0.501 120.062 120.570 -0.013 0.000 2.286 142 I HA -0.182 3.980 4.170 -0.013 0.000 0.245 142 I C 2.614 178.934 176.117 0.338 0.000 1.104 142 I CA 1.274 62.722 61.300 0.247 0.000 1.397 142 I CB -0.345 37.841 38.000 0.310 0.000 1.072 142 I HN 0.202 nan 8.210 nan 0.000 0.417 143 S N 0.036 115.883 115.700 0.245 0.000 2.370 143 S HA -0.244 4.218 4.470 -0.013 0.000 0.226 143 S C 1.964 176.693 174.600 0.215 0.000 1.033 143 S CA 1.461 59.794 58.200 0.221 0.000 1.011 143 S CB -0.435 62.858 63.200 0.154 0.000 0.852 143 S HN 0.436 nan 8.310 nan 0.000 0.457 144 Y N 1.673 122.024 120.300 0.085 0.000 2.163 144 Y HA -0.090 4.452 4.550 -0.013 0.000 0.288 144 Y C 2.157 178.104 175.900 0.077 0.000 1.136 144 Y CA 1.174 59.314 58.100 0.066 0.000 1.147 144 Y CB -0.435 38.039 38.460 0.024 0.000 0.987 144 Y HN 0.174 nan 8.280 nan 0.000 0.509 145 L N -0.517 120.867 121.223 0.267 0.000 2.081 145 L HA -0.249 4.083 4.340 -0.013 0.000 0.212 145 L C 1.703 178.502 176.870 -0.118 0.000 1.080 145 L CA 2.003 56.907 54.840 0.106 0.000 0.754 145 L CB -0.892 41.204 42.059 0.062 0.000 0.893 145 L HN 0.282 nan 8.230 nan 0.000 0.433 146 F N -1.129 118.865 119.950 0.074 0.000 2.374 146 F HA 0.050 4.569 4.527 -0.013 0.000 0.291 146 F C 2.035 177.829 175.800 -0.010 0.000 1.084 146 F CA 0.553 58.572 58.000 0.033 0.000 1.413 146 F CB -0.211 38.816 39.000 0.044 0.000 1.099 146 F HN 0.148 nan 8.300 nan 0.000 0.534 147 N N -0.565 118.219 118.700 0.141 0.000 2.356 147 N HA 0.046 4.778 4.740 -0.013 0.000 0.178 147 N C 1.415 176.876 175.510 -0.082 0.000 1.075 147 N CA 0.719 53.794 53.050 0.041 0.000 0.889 147 N CB 0.530 39.047 38.487 0.049 0.000 0.999 147 N HN 0.152 nan 8.380 nan 0.000 0.464 148 V N 0.154 119.915 119.914 -0.254 0.000 2.996 148 V HA 0.345 4.457 4.120 -0.013 0.000 0.235 148 V C 0.923 176.803 176.094 -0.357 0.000 1.205 148 V CA 0.089 62.140 62.300 -0.415 0.000 1.225 148 V CB -0.410 30.897 31.823 -0.860 0.000 0.995 148 V HN 0.141 nan 8.190 nan 0.000 0.484 149 A N 1.189 123.775 122.820 -0.391 0.000 2.483 149 A HA 0.528 4.840 4.320 -0.013 0.000 0.238 149 A C 0.898 178.493 177.584 0.018 0.000 1.070 149 A CA 0.640 52.640 52.037 -0.062 0.000 0.770 149 A CB -0.277 18.801 19.000 0.129 0.000 1.008 149 A HN 0.506 nan 8.150 nan 0.000 0.497 150 G N 0.181 109.035 108.800 0.090 0.000 2.594 150 G HA2 0.335 4.287 3.960 -0.013 0.000 0.243 150 G HA3 0.335 4.287 3.960 -0.013 0.000 0.243 150 G C 0.042 174.967 174.900 0.043 0.000 1.229 150 G CA -0.225 44.934 45.100 0.098 0.000 0.843 150 G HN 0.686 nan 8.290 nan 0.000 0.578 151 D N -0.750 119.653 120.400 0.005 0.000 2.349 151 D HA 0.064 4.696 4.640 -0.013 0.000 0.224 151 D C -0.322 175.607 176.300 -0.618 0.000 1.029 151 D CA 0.872 54.704 54.000 -0.280 0.000 0.879 151 D CB 0.154 40.774 40.800 -0.300 0.000 0.906 151 D HN 0.331 nan 8.370 nan 0.000 0.528 152 Y N -0.329 119.838 120.300 -0.222 0.000 2.409 152 Y HA 0.316 4.858 4.550 -0.013 0.000 0.343 152 Y C -0.316 175.449 175.900 -0.224 0.000 0.973 152 Y CA -1.129 56.789 58.100 -0.302 0.000 1.064 152 Y CB 1.122 39.473 38.460 -0.183 0.000 1.207 152 Y HN -0.204 nan 8.280 nan 0.000 0.452 153 Y N 1.490 121.468 120.300 -0.536 0.000 2.360 153 Y HA 0.548 5.090 4.550 -0.013 0.000 0.337 153 Y C -0.356 175.264 175.900 -0.467 0.000 1.039 153 Y CA -2.010 55.704 58.100 -0.644 0.000 1.109 153 Y CB 1.519 39.326 38.460 -1.089 0.000 1.201 153 Y HN 0.233 nan 8.280 nan 0.000 0.458 154 V N 3.518 123.365 119.914 -0.111 0.000 2.311 154 V HA 0.546 4.659 4.120 -0.013 0.000 0.275 154 V C 0.576 176.717 176.094 0.078 0.000 1.022 154 V CA -0.965 61.322 62.300 -0.023 0.000 0.830 154 V CB 0.994 32.750 31.823 -0.112 0.000 1.012 154 V HN 0.924 nan 8.190 nan 0.000 0.452 155 G N 2.842 111.774 108.800 0.220 0.000 2.444 155 G HA2 0.686 4.638 3.960 -0.013 0.000 0.268 155 G HA3 0.686 4.638 3.960 -0.013 0.000 0.268 155 G C 0.057 175.045 174.900 0.145 0.000 1.203 155 G CA 0.149 45.379 45.100 0.216 0.000 0.835 155 G HN 1.231 nan 8.290 nan 0.000 0.543 156 G N -0.483 108.407 108.800 0.150 0.000 2.377 156 G HA2 0.558 4.510 3.960 -0.013 0.000 0.297 156 G HA3 0.558 4.510 3.960 -0.013 0.000 0.297 156 G C -0.437 174.533 174.900 0.117 0.000 1.547 156 G CA 0.012 45.183 45.100 0.118 0.000 0.833 156 G HN 1.344 nan 8.290 nan 0.000 0.583 157 S N -0.312 115.433 115.700 0.075 0.000 2.610 157 S HA 0.809 5.271 4.470 -0.013 0.000 0.273 157 S C 0.046 174.687 174.600 0.067 0.000 1.274 157 S CA -0.630 57.600 58.200 0.050 0.000 1.023 157 S CB 1.426 64.640 63.200 0.023 0.000 0.962 157 S HN 0.671 nan 8.310 nan 0.000 0.523 158 L N 1.267 122.516 121.223 0.044 0.000 2.330 158 L HA 0.591 4.923 4.340 -0.013 0.000 0.271 158 L C 0.139 177.024 176.870 0.024 0.000 1.013 158 L CA -0.578 54.293 54.840 0.052 0.000 0.816 158 L CB 1.683 43.766 42.059 0.040 0.000 1.287 158 L HN 0.734 nan 8.230 nan 0.000 0.435 159 E N 1.259 121.476 120.200 0.029 0.000 2.199 159 E HA 0.542 4.884 4.350 -0.013 0.000 0.265 159 E C -0.986 175.617 176.600 0.005 0.000 0.882 159 E CA -0.773 55.634 56.400 0.012 0.000 0.759 159 E CB 2.314 32.023 29.700 0.015 0.000 1.148 159 E HN 0.645 nan 8.360 nan 0.000 0.412 160 A N 3.725 126.538 122.820 -0.011 0.000 2.366 160 A HA 0.347 4.659 4.320 -0.013 0.000 0.272 160 A C 0.415 177.981 177.584 -0.030 0.000 1.135 160 A CA -0.071 51.953 52.037 -0.022 0.000 0.804 160 A CB 0.163 19.143 19.000 -0.032 0.000 1.064 160 A HN 0.767 nan 8.150 nan 0.000 0.499 161 I N 0.153 120.698 120.570 -0.042 0.000 3.345 161 I HA 0.129 4.291 4.170 -0.013 0.000 0.258 161 I C 0.756 176.835 176.117 -0.062 0.000 1.134 161 I CA 0.464 61.731 61.300 -0.056 0.000 1.457 161 I CB 0.221 38.172 38.000 -0.082 0.000 1.425 161 I HN 0.875 nan 8.210 nan 0.000 0.461 162 Q N 0.555 120.312 119.800 -0.071 0.000 2.578 162 Q HA 0.436 4.768 4.340 -0.013 0.000 0.284 162 Q C -1.528 174.428 176.000 -0.073 0.000 0.960 162 Q CA -0.768 54.991 55.803 -0.073 0.000 0.809 162 Q CB 1.931 30.619 28.738 -0.085 0.000 1.462 162 Q HN 0.054 nan 8.270 nan 0.000 0.392 163 L N 1.387 122.569 121.223 -0.069 0.000 2.436 163 L HA 0.414 4.746 4.340 -0.013 0.000 0.265 163 L C -1.998 174.810 176.870 -0.102 0.000 1.168 163 L CA -1.913 52.889 54.840 -0.063 0.000 0.815 163 L CB 0.151 42.188 42.059 -0.038 0.000 1.109 163 L HN 0.495 nan 8.230 nan 0.000 0.462 164 P HA -0.075 nan 4.420 nan 0.000 0.264 164 P C -0.775 176.291 177.300 -0.391 0.000 1.179 164 P CA -0.028 62.945 63.100 -0.212 0.000 0.763 164 P CB 0.381 31.970 31.700 -0.184 0.000 0.806 165 Q N 2.934 122.497 119.800 -0.394 0.000 2.327 165 Q HA 0.165 4.497 4.340 -0.013 0.000 0.254 165 Q C -0.766 174.815 176.000 -0.699 0.000 0.952 165 Q CA 0.655 56.174 55.803 -0.474 0.000 0.884 165 Q CB 0.237 28.753 28.738 -0.369 0.000 1.224 165 Q HN 0.436 nan 8.270 nan 0.000 0.422 166 H N 3.650 122.509 119.070 -0.351 0.000 2.771 166 H HA 0.190 4.739 4.556 -0.013 0.000 0.361 166 H C -0.787 174.316 175.328 -0.374 0.000 1.108 166 H CA -0.335 55.576 56.048 -0.230 0.000 1.201 166 H CB 1.156 30.860 29.762 -0.097 0.000 1.681 166 H HN 0.792 nan 8.280 nan 0.000 0.534 167 Y N -0.023 120.349 120.300 0.120 0.000 2.481 167 Y HA 0.027 4.569 4.550 -0.013 0.000 0.247 167 Y C 0.391 176.294 175.900 0.004 0.000 1.151 167 Y CA -0.522 57.606 58.100 0.047 0.000 1.238 167 Y CB 0.818 39.288 38.460 0.017 0.000 1.179 167 Y HN 0.489 nan 8.280 nan 0.000 0.524 168 D N -1.351 119.120 120.400 0.118 0.000 2.248 168 D HA 0.126 4.758 4.640 -0.013 0.000 0.246 168 D C -0.297 175.928 176.300 -0.126 0.000 1.027 168 D CA -0.991 52.933 54.000 -0.127 0.000 0.853 168 D CB 0.694 41.442 40.800 -0.087 0.000 1.243 168 D HN 0.292 nan 8.370 nan 0.000 0.462 169 Y N -2.444 117.901 120.300 0.075 0.000 3.078 169 Y HA -0.199 4.344 4.550 -0.013 0.000 0.202 169 Y C -2.002 173.898 175.900 0.001 0.000 1.322 169 Y CA -0.406 57.708 58.100 0.022 0.000 1.118 169 Y CB -2.049 36.407 38.460 -0.008 0.000 1.343 169 Y HN 0.313 nan 8.280 nan 0.000 0.499 170 P HA 0.150 nan 4.420 nan 0.000 0.266 170 P C 1.117 178.451 177.300 0.057 0.000 1.195 170 P CA 1.775 64.909 63.100 0.057 0.000 0.768 170 P CB 0.864 32.587 31.700 0.037 0.000 0.838 171 G N 1.690 110.513 108.800 0.038 0.000 2.196 171 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.268 171 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.268 171 G C 0.568 175.491 174.900 0.039 0.000 0.975 171 G CA 0.351 45.472 45.100 0.034 0.000 0.648 171 G HN 0.536 nan 8.290 nan 0.000 0.538 172 L N -0.131 121.115 121.223 0.039 0.000 2.470 172 L HA 0.446 4.778 4.340 -0.013 0.000 0.219 172 L C 1.785 178.639 176.870 -0.026 0.000 1.071 172 L CA 0.620 55.459 54.840 -0.002 0.000 0.850 172 L CB 0.070 42.142 42.059 0.022 0.000 1.040 172 L HN 0.240 nan 8.230 nan 0.000 0.475 173 R N 1.624 122.113 120.500 -0.017 0.000 3.701 173 R HA 0.146 4.478 4.340 -0.013 0.000 0.210 173 R C -0.355 175.955 176.300 0.016 0.000 1.598 173 R CA -0.077 55.997 56.100 -0.044 0.000 1.427 173 R CB -0.071 30.166 30.300 -0.105 0.000 1.339 173 R HN 0.183 nan 8.270 nan 0.000 0.720 174 K N 1.468 121.902 120.400 0.057 0.000 2.270 174 K HA 0.062 4.374 4.320 -0.013 0.000 0.276 174 K C 0.822 177.517 176.600 0.158 0.000 1.023 174 K CA 0.004 56.338 56.287 0.079 0.000 0.955 174 K CB 0.968 33.516 32.500 0.081 0.000 0.975 174 K HN 0.310 nan 8.250 nan 0.000 0.471 175 T N -0.315 114.275 114.554 0.061 0.000 2.849 175 T HA 0.136 4.478 4.350 -0.013 0.000 0.284 175 T C -1.904 172.711 174.700 -0.141 0.000 1.004 175 T CA -1.804 60.290 62.100 -0.010 0.000 1.021 175 T CB 1.050 69.868 68.868 -0.084 0.000 1.013 175 T HN 0.194 nan 8.240 nan 0.000 0.527 176 P HA -0.127 nan 4.420 nan 0.000 0.215 176 P C 1.741 178.884 177.300 -0.262 0.000 1.157 176 P CA 1.889 64.641 63.100 -0.580 0.000 0.874 176 P CB -0.347 30.943 31.700 -0.684 0.000 0.790 177 A N -0.661 122.037 122.820 -0.204 0.000 1.908 177 A HA -0.289 4.024 4.320 -0.013 0.000 0.218 177 A C 2.247 179.743 177.584 -0.147 0.000 1.181 177 A CA 1.812 53.763 52.037 -0.143 0.000 0.627 177 A CB -1.368 17.565 19.000 -0.112 0.000 0.818 177 A HN 0.216 nan 8.150 nan 0.000 0.445 178 Q N -0.641 119.075 119.800 -0.141 0.000 2.050 178 Q HA -0.062 4.270 4.340 -0.013 0.000 0.202 178 Q C 2.160 178.014 176.000 -0.243 0.000 0.980 178 Q CA 1.325 57.040 55.803 -0.147 0.000 0.840 178 Q CB -0.274 28.408 28.738 -0.092 0.000 0.898 178 Q HN 0.651 nan 8.270 nan 0.000 0.424 179 L N 0.255 121.312 121.223 -0.278 0.000 2.017 179 L HA -0.223 4.109 4.340 -0.013 0.000 0.208 179 L C 2.514 178.912 176.870 -0.787 0.000 1.073 179 L CA 1.349 55.830 54.840 -0.599 0.000 0.745 179 L CB -0.259 41.502 42.059 -0.497 0.000 0.894 179 L HN 0.226 nan 8.230 nan 0.000 0.432 180 R N -0.338 119.927 120.500 -0.391 0.000 2.103 180 R HA -0.205 4.127 4.340 -0.013 0.000 0.242 180 R C 2.246 178.450 176.300 -0.160 0.000 1.142 180 R CA 1.362 57.359 56.100 -0.171 0.000 0.960 180 R CB -0.360 29.903 30.300 -0.062 0.000 0.858 180 R HN 0.327 nan 8.270 nan 0.000 0.439 181 L N 0.019 121.127 121.223 -0.193 0.000 2.093 181 L HA -0.171 4.161 4.340 -0.013 0.000 0.208 181 L C 2.472 179.208 176.870 -0.223 0.000 1.085 181 L CA 1.149 55.893 54.840 -0.160 0.000 0.755 181 L CB -0.289 41.686 42.059 -0.139 0.000 0.904 181 L HN 0.173 nan 8.230 nan 0.000 0.435 182 E N 0.391 120.370 120.200 -0.369 0.000 2.110 182 E HA -0.207 4.135 4.350 -0.013 0.000 0.193 182 E C 2.022 178.343 176.600 -0.464 0.000 0.988 182 E CA 1.560 57.662 56.400 -0.497 0.000 0.804 182 E CB -0.257 28.996 29.700 -0.745 0.000 0.745 182 E HN 0.416 nan 8.360 nan 0.000 0.458 183 F N 0.382 120.095 119.950 -0.395 0.000 2.113 183 F HA -0.184 4.335 4.527 -0.013 0.000 0.297 183 F C 2.606 178.279 175.800 -0.212 0.000 1.103 183 F CA 0.861 58.661 58.000 -0.333 0.000 1.248 183 F CB -0.217 38.741 39.000 -0.071 0.000 0.999 183 F HN 0.066 nan 8.300 nan 0.000 0.475 184 Q N 0.202 120.037 119.800 0.058 0.000 2.096 184 Q HA -0.209 4.123 4.340 -0.013 0.000 0.204 184 Q C 2.201 178.180 176.000 -0.035 0.000 0.982 184 Q CA 2.022 57.839 55.803 0.023 0.000 0.850 184 Q CB -0.359 28.382 28.738 0.005 0.000 0.901 184 Q HN 0.377 nan 8.270 nan 0.000 0.422 185 S N -0.180 115.459 115.700 -0.103 0.000 2.603 185 S HA -0.011 4.451 4.470 -0.013 0.000 0.229 185 S C 1.344 175.861 174.600 -0.139 0.000 0.972 185 S CA 0.336 58.468 58.200 -0.113 0.000 0.935 185 S CB 0.106 63.223 63.200 -0.138 0.000 0.769 185 S HN 0.254 nan 8.310 nan 0.000 0.536 186 R N 0.070 120.455 120.500 -0.193 0.000 2.437 186 R HA 0.280 4.612 4.340 -0.013 0.000 0.257 186 R C -0.026 176.295 176.300 0.035 0.000 0.927 186 R CA 0.065 56.032 56.100 -0.222 0.000 1.078 186 R CB 0.047 29.891 30.300 -0.760 0.000 1.161 186 R HN 0.437 nan 8.270 nan 0.000 0.529 187 Q N -0.539 119.300 119.800 0.065 0.000 2.502 187 Q HA -0.176 4.156 4.340 -0.013 0.000 0.273 187 Q C -1.284 174.886 176.000 0.284 0.000 1.127 187 Q CA 0.470 56.358 55.803 0.142 0.000 0.952 187 Q CB -1.175 27.630 28.738 0.113 0.000 1.333 187 Q HN 0.246 nan 8.270 nan 0.000 0.494 188 W N 0.236 121.519 121.300 -0.029 0.000 2.322 188 W HA 0.277 4.929 4.660 -0.013 0.000 0.307 188 W C 0.981 177.442 176.519 -0.098 0.000 1.220 188 W CA -0.317 56.972 57.345 -0.094 0.000 1.210 188 W CB 0.830 30.182 29.460 -0.180 0.000 1.223 188 W HN 0.179 nan 8.180 nan 0.000 0.511 189 D N 1.733 122.170 120.400 0.063 0.000 3.012 189 D HA 0.097 4.729 4.640 -0.013 0.000 0.284 189 D C 0.023 176.299 176.300 -0.040 0.000 1.259 189 D CA 0.643 54.656 54.000 0.021 0.000 1.036 189 D CB 0.427 41.234 40.800 0.011 0.000 1.167 189 D HN 0.182 nan 8.370 nan 0.000 0.429 190 R N 0.329 120.770 120.500 -0.099 0.000 2.234 190 R HA 0.547 4.879 4.340 -0.013 0.000 0.324 190 R C -0.968 175.180 176.300 -0.253 0.000 1.054 190 R CA -0.411 55.614 56.100 -0.124 0.000 0.912 190 R CB 1.947 32.152 30.300 -0.158 0.000 1.030 190 R HN -0.023 nan 8.270 nan 0.000 0.455 191 V N 3.976 123.772 119.914 -0.196 0.000 2.531 191 V HA 0.257 4.370 4.120 -0.013 0.000 0.301 191 V C -0.689 175.344 176.094 -0.101 0.000 1.034 191 V CA -0.885 61.253 62.300 -0.270 0.000 0.865 191 V CB 2.081 33.642 31.823 -0.438 0.000 0.995 191 V HN 0.501 nan 8.190 nan 0.000 0.424 192 V N 5.319 125.163 119.914 -0.116 0.000 2.347 192 V HA 0.858 4.970 4.120 -0.013 0.000 0.280 192 V C 0.427 176.563 176.094 0.070 0.000 1.021 192 V CA -0.174 62.136 62.300 0.017 0.000 0.847 192 V CB 1.230 33.028 31.823 -0.041 0.000 0.990 192 V HN 1.089 nan 8.190 nan 0.000 0.444 193 A N 6.671 129.592 122.820 0.168 0.000 2.310 193 A HA 0.744 5.056 4.320 -0.013 0.000 0.299 193 A C -0.913 176.800 177.584 0.214 0.000 1.147 193 A CA -0.428 51.739 52.037 0.216 0.000 0.818 193 A CB 0.670 19.842 19.000 0.287 0.000 1.096 193 A HN 1.040 nan 8.150 nan 0.000 0.495 194 F N 2.083 122.038 119.950 0.008 0.000 2.426 194 F HA 0.550 5.068 4.527 -0.014 0.000 0.348 194 F C 0.009 175.785 175.800 -0.041 0.000 1.124 194 F CA -0.757 57.187 58.000 -0.094 0.000 1.008 194 F CB 1.783 40.740 39.000 -0.071 0.000 1.139 194 F HN 0.673 nan 8.300 nan 0.000 0.452 195 Q N 4.347 123.764 119.800 -0.638 0.000 2.222 195 Q HA 0.657 4.989 4.340 -0.013 0.000 0.252 195 Q C -1.156 174.246 176.000 -0.995 0.000 0.926 195 Q CA -0.128 55.347 55.803 -0.547 0.000 0.899 195 Q CB 1.845 30.532 28.738 -0.086 0.000 1.250 195 Q HN 0.795 nan 8.270 nan 0.000 0.441 196 T N 1.921 116.071 114.554 -0.673 0.000 2.893 196 T HA 0.491 4.833 4.350 -0.013 0.000 0.337 196 T C -1.196 173.336 174.700 -0.281 0.000 1.587 196 T CA -0.434 61.353 62.100 -0.523 0.000 1.066 196 T CB 0.625 69.194 68.868 -0.498 0.000 1.414 196 T HN 0.842 nan 8.240 nan 0.000 0.488 197 R N 1.667 122.071 120.500 -0.160 0.000 2.566 197 R HA 0.466 4.798 4.340 -0.013 0.000 0.388 197 R C -0.200 176.100 176.300 -0.000 0.000 0.989 197 R CA -0.602 55.458 56.100 -0.065 0.000 1.164 197 R CB -0.024 30.231 30.300 -0.074 0.000 1.459 197 R HN 0.352 nan 8.270 nan 0.000 0.553 198 N N 0.623 119.326 118.700 0.005 0.000 2.577 198 N HA 0.479 5.211 4.740 -0.013 0.000 0.285 198 N C -2.976 172.526 175.510 -0.013 0.000 1.309 198 N CA -2.124 50.926 53.050 -0.000 0.000 0.798 198 N CB 1.730 40.211 38.487 -0.009 0.000 1.463 198 N HN -0.160 nan 8.380 nan 0.000 0.518 199 P HA 0.202 nan 4.420 nan 0.000 0.274 199 P C -0.928 176.137 177.300 -0.392 0.000 1.237 199 P CA 0.146 63.085 63.100 -0.269 0.000 0.793 199 P CB 0.627 32.174 31.700 -0.255 0.000 0.977 200 M N 2.171 121.582 119.600 -0.314 0.000 2.268 200 M HA 0.319 4.791 4.480 -0.013 0.000 0.344 200 M C 0.201 176.307 176.300 -0.324 0.000 1.106 200 M CA -0.419 54.709 55.300 -0.287 0.000 1.010 200 M CB 1.085 33.720 32.600 0.058 0.000 1.649 200 M HN 0.423 nan 8.290 nan 0.000 0.443 201 H N 0.671 119.888 119.070 0.244 0.000 2.810 201 H HA 0.373 4.922 4.556 -0.012 0.000 0.316 201 H C 0.558 175.734 175.328 -0.253 0.000 1.426 201 H CA -0.702 55.244 56.048 -0.169 0.000 1.413 201 H CB 0.868 30.250 29.762 -0.635 0.000 1.874 201 H HN 0.644 nan 8.280 nan 0.000 0.737 202 R N 0.403 120.654 120.500 -0.415 0.000 2.103 202 R HA -0.157 4.175 4.340 -0.013 0.000 0.242 202 R C 1.905 177.934 176.300 -0.450 0.000 1.142 202 R CA 1.677 57.495 56.100 -0.470 0.000 0.960 202 R CB -0.398 29.599 30.300 -0.504 0.000 0.858 202 R HN 0.638 nan 8.270 nan 0.000 0.439 203 A N 0.849 123.216 122.820 -0.755 0.000 1.917 203 A HA -0.220 4.092 4.320 -0.013 0.000 0.219 203 A C 1.892 179.060 177.584 -0.693 0.000 1.182 203 A CA 1.721 53.112 52.037 -1.076 0.000 0.633 203 A CB -0.890 17.436 19.000 -1.123 0.000 0.819 203 A HN 0.501 nan 8.150 nan 0.000 0.448 204 H N -1.090 117.782 119.070 -0.331 0.000 2.387 204 H HA -0.089 4.460 4.556 -0.012 0.000 0.299 204 H C 2.291 177.452 175.328 -0.278 0.000 1.090 204 H CA 1.563 57.453 56.048 -0.263 0.000 1.332 204 H CB -0.243 29.432 29.762 -0.145 0.000 1.386 204 H HN 0.409 nan 8.280 nan 0.000 0.516 205 R N 1.432 121.865 120.500 -0.112 0.000 2.073 205 R HA -0.117 4.215 4.340 -0.013 0.000 0.234 205 R C 1.773 177.931 176.300 -0.235 0.000 1.134 205 R CA 1.141 57.123 56.100 -0.196 0.000 0.952 205 R CB 0.097 30.315 30.300 -0.136 0.000 0.850 205 R HN 0.343 nan 8.270 nan 0.000 0.433 206 E N 1.007 121.071 120.200 -0.227 0.000 2.051 206 E HA -0.164 4.178 4.350 -0.013 0.000 0.192 206 E C 2.277 178.753 176.600 -0.207 0.000 0.991 206 E CA 0.989 57.277 56.400 -0.186 0.000 0.799 206 E CB -0.459 29.147 29.700 -0.156 0.000 0.748 206 E HN 0.363 nan 8.360 nan 0.000 0.449 207 L N 0.607 121.622 121.223 -0.346 0.000 2.042 207 L HA -0.171 4.161 4.340 -0.013 0.000 0.210 207 L C 2.660 179.448 176.870 -0.136 0.000 1.076 207 L CA 1.395 55.944 54.840 -0.485 0.000 0.749 207 L CB -0.592 40.717 42.059 -1.250 0.000 0.893 207 L HN 0.156 nan 8.230 nan 0.000 0.432 208 T N -0.828 113.720 114.554 -0.010 0.000 2.821 208 T HA -0.125 4.217 4.350 -0.013 0.000 0.267 208 T C 1.879 176.646 174.700 0.112 0.000 1.046 208 T CA 1.101 63.281 62.100 0.132 0.000 1.139 208 T CB 0.047 68.935 68.868 0.033 0.000 0.871 208 T HN 0.048 nan 8.240 nan 0.000 0.454 209 V N 1.253 121.197 119.914 0.051 0.000 2.453 209 V HA -0.049 4.063 4.120 -0.013 0.000 0.247 209 V C 2.572 178.672 176.094 0.011 0.000 1.048 209 V CA 1.496 63.823 62.300 0.045 0.000 1.049 209 V CB -0.534 31.271 31.823 -0.029 0.000 0.672 209 V HN 0.360 nan 8.190 nan 0.000 0.457 210 R N 0.332 120.826 120.500 -0.010 0.000 2.096 210 R HA -0.142 4.190 4.340 -0.013 0.000 0.235 210 R C 2.293 178.608 176.300 0.024 0.000 1.127 210 R CA 1.585 57.679 56.100 -0.009 0.000 0.968 210 R CB -0.369 29.907 30.300 -0.040 0.000 0.861 210 R HN 0.480 nan 8.270 nan 0.000 0.440 211 A N 0.715 123.582 122.820 0.077 0.000 1.933 211 A HA -0.108 4.204 4.320 -0.013 0.000 0.218 211 A C 2.316 179.905 177.584 0.009 0.000 1.175 211 A CA 1.694 53.794 52.037 0.104 0.000 0.628 211 A CB -0.638 18.482 19.000 0.200 0.000 0.814 211 A HN 0.527 nan 8.150 nan 0.000 0.444 212 A N -0.477 122.333 122.820 -0.016 0.000 1.898 212 A HA -0.114 4.198 4.320 -0.013 0.000 0.216 212 A C 2.238 179.767 177.584 -0.092 0.000 1.181 212 A CA 1.613 53.596 52.037 -0.090 0.000 0.620 212 A CB -0.466 18.482 19.000 -0.087 0.000 0.819 212 A HN 0.549 nan 8.150 nan 0.000 0.442 213 R N -0.103 120.367 120.500 -0.050 0.000 2.073 213 R HA -0.158 4.174 4.340 -0.013 0.000 0.234 213 R C 2.024 178.299 176.300 -0.042 0.000 1.134 213 R CA 1.874 57.947 56.100 -0.045 0.000 0.952 213 R CB -0.277 30.007 30.300 -0.026 0.000 0.850 213 R HN 0.665 nan 8.270 nan 0.000 0.433 214 E N -0.593 119.593 120.200 -0.024 0.000 2.150 214 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 214 E C 1.552 178.139 176.600 -0.021 0.000 0.985 214 E CA 1.073 57.467 56.400 -0.009 0.000 0.814 214 E CB 0.046 29.757 29.700 0.018 0.000 0.752 214 E HN 0.449 nan 8.360 nan 0.000 0.466 215 A N 0.861 123.641 122.820 -0.066 0.000 2.238 215 A HA -0.001 4.311 4.320 -0.013 0.000 0.210 215 A C 0.305 177.774 177.584 -0.192 0.000 1.179 215 A CA -0.159 51.795 52.037 -0.139 0.000 0.827 215 A CB 0.084 18.893 19.000 -0.317 0.000 0.856 215 A HN 0.168 nan 8.150 nan 0.000 0.488 216 N N -0.973 117.638 118.700 -0.148 0.000 2.725 216 N HA -0.170 4.562 4.740 -0.013 0.000 0.251 216 N C -0.073 175.303 175.510 -0.223 0.000 1.031 216 N CA 1.026 53.987 53.050 -0.147 0.000 0.720 216 N CB -1.414 37.015 38.487 -0.097 0.000 0.930 216 N HN 0.853 nan 8.380 nan 0.000 0.543 217 A N -0.490 122.158 122.820 -0.288 0.000 2.485 217 A HA 0.737 5.049 4.320 -0.013 0.000 0.292 217 A C 0.068 177.395 177.584 -0.428 0.000 1.147 217 A CA -0.711 51.101 52.037 -0.374 0.000 0.750 217 A CB 1.857 20.578 19.000 -0.464 0.000 1.331 217 A HN 0.002 nan 8.150 nan 0.000 0.419 218 K N -0.135 119.890 120.400 -0.626 0.000 2.098 218 K HA 0.592 4.904 4.320 -0.013 0.000 0.244 218 K C -0.767 175.500 176.600 -0.556 0.000 1.014 218 K CA -0.411 55.341 56.287 -0.891 0.000 0.917 218 K CB 1.550 32.787 32.500 -2.104 0.000 1.072 218 K HN 0.389 nan 8.250 nan 0.000 0.477 219 V N 2.333 121.997 119.914 -0.416 0.000 2.435 219 V HA 0.262 4.374 4.120 -0.013 0.000 0.290 219 V C -0.614 175.507 176.094 0.045 0.000 1.030 219 V CA -0.943 61.268 62.300 -0.148 0.000 0.881 219 V CB 1.442 33.187 31.823 -0.129 0.000 0.983 219 V HN 0.478 nan 8.190 nan 0.000 0.445 220 L N 7.134 128.419 121.223 0.103 0.000 2.295 220 L HA 0.597 4.929 4.340 -0.013 0.000 0.281 220 L C -0.441 176.504 176.870 0.125 0.000 1.018 220 L CA 0.210 55.177 54.840 0.212 0.000 0.841 220 L CB 0.930 43.142 42.059 0.254 0.000 1.218 220 L HN 0.542 nan 8.230 nan 0.000 0.424 221 I N 5.251 125.852 120.570 0.052 0.000 2.322 221 I HA 0.153 4.315 4.170 -0.013 0.000 0.292 221 I C -0.022 176.084 176.117 -0.019 0.000 1.060 221 I CA 0.025 61.342 61.300 0.029 0.000 1.309 221 I CB 0.198 38.150 38.000 -0.081 0.000 1.415 221 I HN 0.628 nan 8.210 nan 0.000 0.492 222 H N 7.768 126.742 119.070 -0.160 0.000 2.360 222 H HA 0.311 4.859 4.556 -0.013 0.000 0.233 222 H C -2.403 172.694 175.328 -0.385 0.000 1.473 222 H CA -2.145 53.744 56.048 -0.264 0.000 1.352 222 H CB 0.721 30.355 29.762 -0.212 0.000 1.493 222 H HN 0.336 nan 8.280 nan 0.000 0.533 223 P HA -0.030 nan 4.420 nan 0.000 0.275 223 P C -0.206 176.830 177.300 -0.441 0.000 1.228 223 P CA -0.270 62.511 63.100 -0.532 0.000 0.786 223 P CB 1.517 32.730 31.700 -0.812 0.000 0.927 224 V N 3.821 123.518 119.914 -0.361 0.000 2.488 224 V HA 0.074 4.186 4.120 -0.013 0.000 0.277 224 V C 1.378 177.342 176.094 -0.217 0.000 1.046 224 V CA 0.338 62.445 62.300 -0.322 0.000 0.986 224 V CB 1.048 32.710 31.823 -0.269 0.000 0.989 224 V HN 0.518 nan 8.190 nan 0.000 0.475 225 V N 1.944 121.698 119.914 -0.267 0.000 3.432 225 V HA 0.450 4.562 4.120 -0.013 0.000 0.298 225 V C 1.299 177.166 176.094 -0.378 0.000 1.464 225 V CA 0.925 63.039 62.300 -0.310 0.000 1.046 225 V CB 0.045 31.621 31.823 -0.412 0.000 0.887 225 V HN 0.730 nan 8.190 nan 0.000 0.441 226 G N 1.506 110.164 108.800 -0.237 0.000 2.624 226 G HA2 0.344 4.296 3.960 -0.013 0.000 0.216 226 G HA3 0.344 4.296 3.960 -0.013 0.000 0.216 226 G C 0.346 175.205 174.900 -0.069 0.000 1.274 226 G CA 0.414 45.426 45.100 -0.147 0.000 0.856 226 G HN 0.394 nan 8.290 nan 0.000 0.555 227 L N 0.437 121.637 121.223 -0.037 0.000 2.455 227 L HA 0.465 4.797 4.340 -0.013 0.000 0.264 227 L C 0.290 177.155 176.870 -0.008 0.000 0.968 227 L CA -0.647 54.193 54.840 -0.001 0.000 0.827 227 L CB 2.542 44.610 42.059 0.015 0.000 1.317 227 L HN 0.542 nan 8.230 nan 0.000 0.407 228 T N -1.508 113.047 114.554 0.001 0.000 2.101 228 T HA 0.335 4.677 4.350 -0.013 0.000 0.186 228 T C -0.213 174.487 174.700 -0.001 0.000 0.743 228 T CA -0.550 61.547 62.100 -0.004 0.000 1.232 228 T CB 0.846 69.708 68.868 -0.009 0.000 2.686 228 T HN 0.363 nan 8.240 nan 0.000 0.449 229 K N 2.268 122.668 120.400 0.000 0.000 2.156 229 K HA 0.498 4.810 4.320 -0.013 0.000 0.271 229 K C -2.718 173.893 176.600 0.019 0.000 0.995 229 K CA -2.399 53.888 56.287 -0.001 0.000 0.890 229 K CB 0.817 33.313 32.500 -0.006 0.000 1.073 229 K HN 0.193 nan 8.250 nan 0.000 0.454 230 P HA -0.081 nan 4.420 nan 0.000 0.259 230 P C -0.361 176.963 177.300 0.039 0.000 1.163 230 P CA 0.985 64.109 63.100 0.040 0.000 0.760 230 P CB 0.302 32.029 31.700 0.044 0.000 0.762 231 G N 2.869 111.694 108.800 0.042 0.000 2.372 231 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.297 231 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.297 231 G C -0.124 174.798 174.900 0.038 0.000 1.005 231 G CA 0.064 45.188 45.100 0.040 0.000 1.173 231 G HN 0.656 nan 8.290 nan 0.000 0.511 232 D N 0.519 120.941 120.400 0.037 0.000 2.607 232 D HA 0.393 5.025 4.640 -0.013 0.000 0.318 232 D C 1.007 177.325 176.300 0.030 0.000 1.212 232 D CA -0.549 53.471 54.000 0.033 0.000 0.861 232 D CB -0.771 40.047 40.800 0.029 0.000 1.064 232 D HN 0.759 nan 8.370 nan 0.000 0.500 233 I N 1.752 122.338 120.570 0.028 0.000 8.555 233 I HA -0.289 3.873 4.170 -0.013 0.000 0.126 233 I C 0.449 176.581 176.117 0.025 0.000 1.837 233 I CA 0.275 61.585 61.300 0.016 0.000 2.075 233 I CB -0.276 37.723 38.000 -0.001 0.000 3.814 233 I HN 0.410 nan 8.210 nan 0.000 0.181 234 D N 7.848 128.266 120.400 0.030 0.000 2.515 234 D HA -0.128 4.505 4.640 -0.013 0.000 0.232 234 D C 1.495 177.810 176.300 0.026 0.000 1.157 234 D CA 0.628 54.660 54.000 0.053 0.000 0.871 234 D CB 0.444 41.272 40.800 0.047 0.000 1.200 234 D HN 0.829 nan 8.370 nan 0.000 0.466 235 H N 1.620 120.705 119.070 0.025 0.000 2.457 235 H HA -0.154 4.394 4.556 -0.013 0.000 0.294 235 H C 1.110 176.393 175.328 -0.075 0.000 1.064 235 H CA 1.134 57.150 56.048 -0.052 0.000 1.330 235 H CB -0.393 29.312 29.762 -0.095 0.000 1.395 235 H HN 0.561 nan 8.280 nan 0.000 0.541 236 H N 0.865 119.629 119.070 -0.510 0.000 2.353 236 H HA -0.064 4.484 4.556 -0.013 0.000 0.300 236 H C 1.887 177.150 175.328 -0.109 0.000 1.090 236 H CA 1.957 57.875 56.048 -0.216 0.000 1.327 236 H CB -0.053 29.591 29.762 -0.196 0.000 1.383 236 H HN 0.417 nan 8.280 nan 0.000 0.508 237 T N 1.003 115.550 114.554 -0.012 0.000 2.746 237 T HA -0.090 4.252 4.350 -0.013 0.000 0.267 237 T C 2.145 176.733 174.700 -0.187 0.000 1.039 237 T CA 0.880 62.941 62.100 -0.065 0.000 1.142 237 T CB -0.007 68.828 68.868 -0.055 0.000 0.866 237 T HN 0.359 nan 8.240 nan 0.000 0.444 238 R N 0.375 120.718 120.500 -0.260 0.000 2.096 238 R HA -0.019 4.313 4.340 -0.013 0.000 0.235 238 R C 2.489 178.250 176.300 -0.898 0.000 1.127 238 R CA 0.878 56.619 56.100 -0.599 0.000 0.968 238 R CB -0.669 29.360 30.300 -0.451 0.000 0.861 238 R HN 0.241 nan 8.270 nan 0.000 0.440 239 V N 0.997 120.671 119.914 -0.400 0.000 2.343 239 V HA -0.243 3.869 4.120 -0.013 0.000 0.247 239 V C 2.350 178.305 176.094 -0.231 0.000 1.051 239 V CA 1.659 63.801 62.300 -0.263 0.000 1.036 239 V CB -0.467 31.024 31.823 -0.553 0.000 0.654 239 V HN 0.300 nan 8.190 nan 0.000 0.451 240 R N -0.541 119.856 120.500 -0.172 0.000 2.091 240 R HA -0.139 4.193 4.340 -0.013 0.000 0.238 240 R C 2.258 178.484 176.300 -0.123 0.000 1.136 240 R CA 1.531 57.579 56.100 -0.087 0.000 0.959 240 R CB -0.566 29.712 30.300 -0.037 0.000 0.856 240 R HN 0.399 nan 8.270 nan 0.000 0.437 241 V N 0.286 120.058 119.914 -0.237 0.000 2.343 241 V HA -0.264 3.848 4.120 -0.013 0.000 0.247 241 V C 1.938 177.950 176.094 -0.137 0.000 1.051 241 V CA 1.698 63.865 62.300 -0.221 0.000 1.036 241 V CB -0.574 31.045 31.823 -0.341 0.000 0.654 241 V HN 0.236 nan 8.190 nan 0.000 0.451 242 Y N 0.751 121.009 120.300 -0.070 0.000 2.145 242 Y HA -0.232 4.309 4.550 -0.014 0.000 0.286 242 Y C 2.646 178.507 175.900 -0.065 0.000 1.145 242 Y CA 1.207 59.267 58.100 -0.067 0.000 1.148 242 Y CB -1.100 37.293 38.460 -0.112 0.000 0.981 242 Y HN 0.327 nan 8.280 nan 0.000 0.507 243 Q N -0.510 119.324 119.800 0.057 0.000 2.226 243 Q HA -0.212 4.120 4.340 -0.013 0.000 0.204 243 Q C 1.982 177.989 176.000 0.013 0.000 0.975 243 Q CA 1.517 57.325 55.803 0.009 0.000 0.866 243 Q CB -0.061 28.668 28.738 -0.015 0.000 0.915 243 Q HN 0.394 nan 8.270 nan 0.000 0.440 244 E N 1.044 121.250 120.200 0.010 0.000 2.060 244 E HA -0.041 4.301 4.350 -0.013 0.000 0.189 244 E C 1.605 178.202 176.600 -0.006 0.000 0.974 244 E CA 0.554 56.954 56.400 -0.001 0.000 0.808 244 E CB -0.076 29.621 29.700 -0.005 0.000 0.768 244 E HN 0.277 nan 8.360 nan 0.000 0.453 245 I N 0.355 120.949 120.570 0.040 0.000 2.394 245 I HA -0.181 3.981 4.170 -0.013 0.000 0.251 245 I C 1.884 178.090 176.117 0.148 0.000 1.136 245 I CA 0.404 61.736 61.300 0.054 0.000 1.425 245 I CB 0.009 38.108 38.000 0.166 0.000 1.079 245 I HN 0.248 nan 8.210 nan 0.000 0.425 246 I N 1.302 121.973 120.570 0.168 0.000 2.315 246 I HA -0.281 3.881 4.170 -0.013 0.000 0.251 246 I C 1.905 178.143 176.117 0.201 0.000 1.125 246 I CA 1.601 63.007 61.300 0.177 0.000 1.392 246 I CB -0.662 37.343 38.000 0.009 0.000 1.065 246 I HN 0.204 nan 8.210 nan 0.000 0.424 247 K N 0.448 120.896 120.400 0.080 0.000 2.525 247 K HA -0.001 4.311 4.320 -0.013 0.000 0.192 247 K C 1.421 178.015 176.600 -0.010 0.000 1.029 247 K CA 0.246 56.555 56.287 0.038 0.000 1.029 247 K CB -0.170 32.326 32.500 -0.005 0.000 0.814 247 K HN 0.258 nan 8.250 nan 0.000 0.503 248 R N -0.089 120.383 120.500 -0.045 0.000 2.334 248 R HA 0.131 4.463 4.340 -0.013 0.000 0.216 248 R C -0.031 176.159 176.300 -0.184 0.000 0.905 248 R CA -0.027 55.927 56.100 -0.244 0.000 1.064 248 R CB -0.042 29.885 30.300 -0.621 0.000 1.046 248 R HN 0.122 nan 8.270 nan 0.000 0.508 249 Y N 0.789 121.054 120.300 -0.058 0.000 2.403 249 Y HA 0.353 4.896 4.550 -0.012 0.000 0.323 249 Y C -1.695 174.202 175.900 -0.005 0.000 1.226 249 Y CA -2.822 55.266 58.100 -0.019 0.000 1.235 249 Y CB 0.239 38.701 38.460 0.003 0.000 1.248 249 Y HN -0.124 nan 8.280 nan 0.000 0.489 250 P HA -0.006 nan 4.420 nan 0.000 0.268 250 P C -0.679 176.693 177.300 0.120 0.000 1.205 250 P CA -0.083 63.076 63.100 0.097 0.000 0.771 250 P CB 0.408 32.150 31.700 0.070 0.000 0.858 251 N N 1.995 120.751 118.700 0.093 0.000 2.356 251 N HA 0.017 4.749 4.740 -0.013 0.000 0.252 251 N C 1.414 176.995 175.510 0.119 0.000 1.241 251 N CA 1.675 54.786 53.050 0.101 0.000 0.861 251 N CB 0.083 38.616 38.487 0.076 0.000 1.075 251 N HN 0.784 nan 8.380 nan 0.000 0.461 252 G N 1.582 110.478 108.800 0.161 0.000 2.179 252 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.260 252 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.260 252 G C 0.845 175.898 174.900 0.255 0.000 0.977 252 G CA -0.108 45.129 45.100 0.229 0.000 0.641 252 G HN 0.552 nan 8.290 nan 0.000 0.533 253 I N 0.661 121.323 120.570 0.153 0.000 2.585 253 I HA 0.395 4.557 4.170 -0.013 0.000 0.254 253 I C 1.745 177.848 176.117 -0.024 0.000 1.129 253 I CA 1.587 62.898 61.300 0.018 0.000 1.455 253 I CB -0.835 37.203 38.000 0.064 0.000 1.111 253 I HN 0.502 nan 8.210 nan 0.000 0.433 254 A N 0.066 122.926 122.820 0.067 0.000 2.384 254 A HA 0.650 4.962 4.320 -0.013 0.000 0.312 254 A C -1.413 176.364 177.584 0.322 0.000 1.113 254 A CA -0.305 51.746 52.037 0.023 0.000 0.779 254 A CB 1.962 20.590 19.000 -0.620 0.000 1.307 254 A HN 0.068 nan 8.150 nan 0.000 0.436 255 F N 0.897 120.960 119.950 0.187 0.000 2.565 255 F HA 0.646 5.165 4.527 -0.013 0.000 0.313 255 F C -1.309 174.510 175.800 0.032 0.000 1.091 255 F CA -1.166 56.908 58.000 0.123 0.000 0.915 255 F CB 1.965 41.061 39.000 0.160 0.000 1.208 255 F HN 0.525 nan 8.300 nan 0.000 0.453 256 L N 4.675 125.413 121.223 -0.809 0.000 2.295 256 L HA 0.771 5.103 4.340 -0.013 0.000 0.285 256 L C -0.962 175.463 176.870 -0.743 0.000 1.035 256 L CA 0.065 54.557 54.840 -0.581 0.000 0.806 256 L CB 1.376 43.193 42.059 -0.403 0.000 1.214 256 L HN 0.561 nan 8.230 nan 0.000 0.426 257 S N 4.797 120.307 115.700 -0.317 0.000 2.572 257 S HA 0.668 5.130 4.470 -0.013 0.000 0.274 257 S C -1.098 173.468 174.600 -0.057 0.000 1.150 257 S CA -0.712 57.402 58.200 -0.143 0.000 0.944 257 S CB 0.739 63.973 63.200 0.056 0.000 1.071 257 S HN 0.623 nan 8.310 nan 0.000 0.479 258 L N 3.693 124.834 121.223 -0.138 0.000 2.350 258 L HA 0.611 4.943 4.340 -0.013 0.000 0.275 258 L C -0.535 176.136 176.870 -0.330 0.000 1.099 258 L CA -0.927 53.769 54.840 -0.242 0.000 0.808 258 L CB 0.913 42.830 42.059 -0.237 0.000 1.149 258 L HN 0.492 nan 8.230 nan 0.000 0.442 259 L N 5.941 126.841 121.223 -0.538 0.000 2.298 259 L HA 0.479 4.811 4.340 -0.013 0.000 0.284 259 L C -2.123 174.494 176.870 -0.422 0.000 1.013 259 L CA -1.649 52.806 54.840 -0.642 0.000 0.824 259 L CB 1.366 42.780 42.059 -1.074 0.000 1.221 259 L HN 0.267 nan 8.230 nan 0.000 0.418 260 P HA 0.062 nan 4.420 nan 0.000 0.235 260 P C -0.227 176.970 177.300 -0.171 0.000 1.725 260 P CA -0.272 62.687 63.100 -0.235 0.000 0.894 260 P CB 0.087 31.682 31.700 -0.176 0.000 1.704 261 L N 0.902 121.994 121.223 -0.218 0.000 2.417 261 L HA 0.446 4.778 4.340 -0.013 0.000 0.268 261 L C 0.208 177.055 176.870 -0.039 0.000 1.158 261 L CA -0.233 54.523 54.840 -0.141 0.000 0.819 261 L CB 0.616 42.508 42.059 -0.278 0.000 1.112 261 L HN 0.069 nan 8.230 nan 0.000 0.458 262 A N 6.524 129.407 122.820 0.105 0.000 2.394 262 A HA 0.504 4.816 4.320 -0.013 0.000 0.333 262 A C -0.032 177.681 177.584 0.215 0.000 1.397 262 A CA -0.644 51.465 52.037 0.120 0.000 0.884 262 A CB -0.274 18.809 19.000 0.139 0.000 1.147 262 A HN 0.791 nan 8.150 nan 0.000 0.505 263 M N 0.815 120.498 119.600 0.138 0.000 2.250 263 M HA 0.139 4.611 4.480 -0.013 0.000 0.325 263 M C 1.160 177.560 176.300 0.167 0.000 1.084 263 M CA 0.310 55.744 55.300 0.224 0.000 1.161 263 M CB 0.482 33.155 32.600 0.121 0.000 1.481 263 M HN 0.646 nan 8.290 nan 0.000 0.449 264 R N 1.015 121.644 120.500 0.214 0.000 2.365 264 R HA 0.278 4.610 4.340 -0.013 0.000 0.223 264 R C -0.207 176.096 176.300 0.005 0.000 0.899 264 R CA 0.222 56.337 56.100 0.025 0.000 1.059 264 R CB 0.327 30.648 30.300 0.035 0.000 1.086 264 R HN 0.698 nan 8.270 nan 0.000 0.522 265 M N -0.070 119.561 119.600 0.051 0.000 2.461 265 M HA -0.201 4.271 4.480 -0.013 0.000 0.203 265 M C 0.260 176.604 176.300 0.073 0.000 0.428 265 M CA 0.649 55.943 55.300 -0.009 0.000 0.509 265 M CB -2.789 29.745 32.600 -0.110 0.000 1.851 265 M HN 0.039 nan 8.290 nan 0.000 0.834 266 S N -0.452 115.327 115.700 0.132 0.000 2.582 266 S HA 0.443 4.905 4.470 -0.013 0.000 0.249 266 S C 1.769 176.273 174.600 -0.160 0.000 1.072 266 S CA 0.791 59.162 58.200 0.285 0.000 1.115 266 S CB -0.328 63.110 63.200 0.396 0.000 0.790 266 S HN 0.885 nan 8.310 nan 0.000 0.459 267 G N 2.433 110.903 108.800 -0.549 0.000 3.023 267 G HA2 -0.501 3.451 3.960 -0.013 0.000 0.311 267 G HA3 -0.501 3.451 3.960 -0.013 0.000 0.311 267 G C 0.936 175.566 174.900 -0.451 0.000 1.098 267 G CA 1.433 46.055 45.100 -0.796 0.000 1.027 267 G HN 0.564 nan 8.290 nan 0.000 0.991 268 D N 0.294 120.395 120.400 -0.499 0.000 2.242 268 D HA -0.118 4.514 4.640 -0.013 0.000 0.193 268 D C 2.795 179.081 176.300 -0.024 0.000 1.005 268 D CA 1.815 55.770 54.000 -0.076 0.000 0.856 268 D CB -0.349 40.554 40.800 0.171 0.000 1.001 268 D HN 0.535 nan 8.370 nan 0.000 0.452 269 R N -0.082 120.428 120.500 0.016 0.000 2.115 269 R HA -0.100 4.232 4.340 -0.013 0.000 0.230 269 R C 2.335 178.608 176.300 -0.046 0.000 1.111 269 R CA 1.166 57.257 56.100 -0.016 0.000 0.976 269 R CB -0.202 30.073 30.300 -0.043 0.000 0.870 269 R HN 0.366 nan 8.270 nan 0.000 0.445 270 E N 0.988 121.167 120.200 -0.034 0.000 2.110 270 E HA -0.167 4.175 4.350 -0.013 0.000 0.193 270 E C 1.914 178.373 176.600 -0.235 0.000 0.988 270 E CA 1.222 57.615 56.400 -0.012 0.000 0.804 270 E CB -0.024 29.650 29.700 -0.044 0.000 0.745 270 E HN 0.342 nan 8.360 nan 0.000 0.458 271 A N 0.312 123.021 122.820 -0.185 0.000 1.908 271 A HA -0.165 4.147 4.320 -0.013 0.000 0.218 271 A C 2.430 179.956 177.584 -0.097 0.000 1.181 271 A CA 1.663 53.583 52.037 -0.195 0.000 0.627 271 A CB -0.784 18.085 19.000 -0.218 0.000 0.818 271 A HN 0.232 nan 8.150 nan 0.000 0.445 272 V N -2.003 117.876 119.914 -0.059 0.000 2.343 272 V HA -0.246 3.866 4.120 -0.013 0.000 0.247 272 V C 2.206 178.219 176.094 -0.134 0.000 1.051 272 V CA 1.871 64.135 62.300 -0.060 0.000 1.036 272 V CB -0.986 30.824 31.823 -0.021 0.000 0.654 272 V HN 0.877 nan 8.190 nan 0.000 0.451 273 W N 1.003 122.075 121.300 -0.379 0.000 2.338 273 W HA -0.185 4.467 4.660 -0.014 0.000 0.304 273 W C 2.502 178.843 176.519 -0.296 0.000 1.212 273 W CA 1.961 59.011 57.345 -0.492 0.000 1.264 273 W CB -0.835 28.334 29.460 -0.484 0.000 1.142 273 W HN 0.410 nan 8.180 nan 0.000 0.512 274 H N -0.844 118.025 119.070 -0.334 0.000 2.352 274 H HA -0.134 4.414 4.556 -0.014 0.000 0.299 274 H C 2.295 177.065 175.328 -0.931 0.000 1.097 274 H CA 1.225 56.922 56.048 -0.585 0.000 1.311 274 H CB -0.365 29.227 29.762 -0.284 0.000 1.377 274 H HN 0.207 nan 8.280 nan 0.000 0.504 275 A N 1.096 123.488 122.820 -0.714 0.000 1.902 275 A HA -0.146 4.166 4.320 -0.013 0.000 0.217 275 A C 2.419 179.748 177.584 -0.425 0.000 1.181 275 A CA 1.239 52.852 52.037 -0.707 0.000 0.623 275 A CB -0.638 18.202 19.000 -0.267 0.000 0.818 275 A HN 0.292 nan 8.150 nan 0.000 0.443 276 I N -0.364 119.987 120.570 -0.364 0.000 2.142 276 I HA -0.272 3.890 4.170 -0.013 0.000 0.240 276 I C 2.351 178.378 176.117 -0.151 0.000 1.078 276 I CA 1.506 62.607 61.300 -0.331 0.000 1.343 276 I CB -0.390 37.347 38.000 -0.438 0.000 1.046 276 I HN 0.313 nan 8.210 nan 0.000 0.405 277 I N 0.206 120.683 120.570 -0.155 0.000 2.118 277 I HA -0.324 3.838 4.170 -0.013 0.000 0.241 277 I C 2.686 178.873 176.117 0.116 0.000 1.070 277 I CA 1.344 62.664 61.300 0.035 0.000 1.327 277 I CB -0.412 37.532 38.000 -0.093 0.000 1.034 277 I HN 0.138 nan 8.210 nan 0.000 0.405 278 R N 0.982 121.424 120.500 -0.098 0.000 2.127 278 R HA -0.174 4.158 4.340 -0.013 0.000 0.238 278 R C 2.138 178.488 176.300 0.082 0.000 1.134 278 R CA 1.323 57.416 56.100 -0.012 0.000 0.975 278 R CB -0.492 29.672 30.300 -0.226 0.000 0.865 278 R HN 0.328 nan 8.270 nan 0.000 0.447 279 K N 0.084 120.490 120.400 0.010 0.000 2.025 279 K HA -0.100 4.212 4.320 -0.013 0.000 0.207 279 K C 1.379 178.045 176.600 0.109 0.000 1.049 279 K CA 1.569 57.891 56.287 0.058 0.000 0.933 279 K CB -0.058 32.452 32.500 0.016 0.000 0.714 279 K HN 0.119 nan 8.250 nan 0.000 0.438 280 N N 0.051 118.819 118.700 0.113 0.000 2.272 280 N HA -0.172 4.560 4.740 -0.013 0.000 0.185 280 N C 1.198 176.710 175.510 0.004 0.000 1.014 280 N CA 1.144 54.237 53.050 0.071 0.000 0.870 280 N CB -0.214 38.316 38.487 0.071 0.000 0.975 280 N HN 0.317 nan 8.380 nan 0.000 0.433 281 Y N -0.108 120.219 120.300 0.046 0.000 2.529 281 Y HA 0.162 4.704 4.550 -0.013 0.000 0.290 281 Y C 1.638 177.594 175.900 0.093 0.000 1.177 281 Y CA 0.476 58.593 58.100 0.029 0.000 1.305 281 Y CB 0.131 38.596 38.460 0.009 0.000 1.047 281 Y HN 0.159 nan 8.280 nan 0.000 0.522 282 G N -0.397 108.551 108.800 0.247 0.000 2.134 282 G HA2 -0.142 3.810 3.960 -0.013 0.000 0.209 282 G HA3 -0.142 3.810 3.960 -0.013 0.000 0.209 282 G C -0.015 175.064 174.900 0.300 0.000 0.993 282 G CA -0.173 45.106 45.100 0.300 0.000 0.669 282 G HN 0.542 nan 8.290 nan 0.000 0.519 283 A N 0.672 123.631 122.820 0.231 0.000 2.260 283 A HA 0.775 5.087 4.320 -0.013 0.000 0.308 283 A C 1.447 179.116 177.584 0.142 0.000 1.254 283 A CA 0.912 53.047 52.037 0.163 0.000 0.874 283 A CB 0.725 19.830 19.000 0.175 0.000 1.153 283 A HN 1.493 nan 8.150 nan 0.000 0.527 284 S N 1.851 117.640 115.700 0.149 0.000 2.461 284 S HA 0.011 4.473 4.470 -0.013 0.000 0.228 284 S C 0.652 175.334 174.600 0.137 0.000 1.005 284 S CA 0.712 59.010 58.200 0.163 0.000 0.942 284 S CB -0.268 63.072 63.200 0.234 0.000 0.776 284 S HN 0.785 nan 8.310 nan 0.000 0.514 285 H N -0.634 118.474 119.070 0.063 0.000 2.637 285 H HA 0.579 5.127 4.556 -0.013 0.000 0.363 285 H C -1.935 173.496 175.328 0.173 0.000 1.131 285 H CA -0.779 55.321 56.048 0.086 0.000 1.183 285 H CB 1.742 31.524 29.762 0.033 0.000 1.637 285 H HN 0.267 nan 8.280 nan 0.000 0.531 286 F N 2.843 122.834 119.950 0.067 0.000 2.547 286 F HA 0.406 4.926 4.527 -0.012 0.000 0.316 286 F C -1.119 174.671 175.800 -0.016 0.000 1.121 286 F CA -0.861 57.150 58.000 0.019 0.000 0.911 286 F CB 0.896 39.886 39.000 -0.016 0.000 1.179 286 F HN 0.374 nan 8.300 nan 0.000 0.443 287 I N 6.211 126.322 120.570 -0.766 0.000 2.441 287 I HA 0.349 4.511 4.170 -0.013 0.000 0.287 287 I C -0.774 174.751 176.117 -0.986 0.000 1.049 287 I CA -0.616 60.240 61.300 -0.740 0.000 1.381 287 I CB 1.201 38.790 38.000 -0.684 0.000 1.409 287 I HN 0.270 nan 8.210 nan 0.000 0.523 288 V N 6.218 125.804 119.914 -0.546 0.000 2.376 288 V HA 0.462 4.574 4.120 -0.013 0.000 0.287 288 V C 0.634 176.702 176.094 -0.044 0.000 1.015 288 V CA -0.550 61.539 62.300 -0.351 0.000 0.834 288 V CB 1.217 32.869 31.823 -0.286 0.000 1.001 288 V HN 0.911 nan 8.190 nan 0.000 0.428 289 G N 3.347 112.253 108.800 0.177 0.000 2.588 289 G HA2 0.450 4.402 3.960 -0.013 0.000 0.281 289 G HA3 0.450 4.402 3.960 -0.013 0.000 0.281 289 G C -0.156 174.853 174.900 0.183 0.000 1.236 289 G CA -0.723 44.508 45.100 0.217 0.000 0.969 289 G HN 0.683 nan 8.290 nan 0.000 0.504 290 R N -0.418 120.175 120.500 0.155 0.000 2.489 290 R HA 0.167 4.499 4.340 -0.013 0.000 0.287 290 R C 0.084 176.399 176.300 0.024 0.000 1.053 290 R CA 0.441 56.557 56.100 0.025 0.000 1.036 290 R CB 0.108 30.406 30.300 -0.002 0.000 0.966 290 R HN 0.619 nan 8.270 nan 0.000 0.432 291 D N 1.673 122.062 120.400 -0.018 0.000 2.708 291 D HA -0.265 4.368 4.640 -0.013 0.000 0.236 291 D C -0.891 175.429 176.300 0.034 0.000 1.146 291 D CA 1.030 55.043 54.000 0.020 0.000 0.662 291 D CB -1.334 39.483 40.800 0.029 0.000 1.059 291 D HN 0.702 nan 8.370 nan 0.000 0.428 292 H N 0.023 119.068 119.070 -0.042 0.000 3.167 292 H HA 0.271 4.818 4.556 -0.013 0.000 0.306 292 H C 1.318 176.585 175.328 -0.102 0.000 0.965 292 H CA 1.250 57.267 56.048 -0.051 0.000 1.408 292 H CB 0.265 29.999 29.762 -0.046 0.000 1.406 292 H HN 0.382 nan 8.280 nan 0.000 0.576 293 A N 3.141 125.810 122.820 -0.252 0.000 2.771 293 A HA -0.176 4.136 4.320 -0.013 0.000 0.294 293 A C 0.948 178.454 177.584 -0.131 0.000 1.500 293 A CA 1.001 52.951 52.037 -0.145 0.000 0.829 293 A CB -1.950 16.993 19.000 -0.095 0.000 0.998 293 A HN 1.042 nan 8.150 nan 0.000 0.526 294 G N -1.156 107.595 108.800 -0.081 0.000 2.356 294 G HA2 0.535 4.487 3.960 -0.013 0.000 0.298 294 G HA3 0.535 4.487 3.960 -0.013 0.000 0.298 294 G C -1.086 173.843 174.900 0.048 0.000 1.145 294 G CA -1.000 44.105 45.100 0.008 0.000 0.850 294 G HN 0.175 nan 8.290 nan 0.000 0.487 295 P HA 0.130 nan 4.420 nan 0.000 0.229 295 P C 1.364 178.775 177.300 0.184 0.000 1.160 295 P CA 1.362 64.427 63.100 -0.059 0.000 0.777 295 P CB 0.426 31.775 31.700 -0.586 0.000 0.814 296 G N -1.038 107.961 108.800 0.333 0.000 2.846 296 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.225 296 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.225 296 G C -0.893 174.172 174.900 0.275 0.000 1.285 296 G CA -0.545 44.720 45.100 0.275 0.000 1.055 296 G HN 0.221 nan 8.290 nan 0.000 0.579 297 K N 1.296 121.776 120.400 0.132 0.000 2.328 297 K HA 0.534 4.847 4.320 -0.013 0.000 0.246 297 K C 0.181 176.654 176.600 -0.212 0.000 0.955 297 K CA -0.501 55.704 56.287 -0.136 0.000 0.817 297 K CB 1.730 34.190 32.500 -0.068 0.000 1.208 297 K HN 0.778 nan 8.250 nan 0.000 0.432 298 N N -0.594 117.793 118.700 -0.522 0.000 2.443 298 N HA 0.095 4.827 4.740 -0.013 0.000 0.294 298 N C 0.535 175.986 175.510 -0.098 0.000 1.289 298 N CA -0.266 52.605 53.050 -0.298 0.000 0.966 298 N CB -0.121 38.122 38.487 -0.407 0.000 1.122 298 N HN 0.310 nan 8.380 nan 0.000 0.569 299 S N -0.449 115.230 115.700 -0.035 0.000 2.356 299 S HA -0.098 4.364 4.470 -0.013 0.000 0.223 299 S C 1.260 175.843 174.600 -0.029 0.000 1.032 299 S CA 1.177 59.371 58.200 -0.009 0.000 1.005 299 S CB -0.423 62.784 63.200 0.012 0.000 0.867 299 S HN 0.559 nan 8.310 nan 0.000 0.449 300 K N 0.784 121.154 120.400 -0.050 0.000 2.585 300 K HA 0.068 4.380 4.320 -0.013 0.000 0.194 300 K C 1.223 177.789 176.600 -0.057 0.000 1.037 300 K CA 0.480 56.739 56.287 -0.047 0.000 0.964 300 K CB -0.382 32.087 32.500 -0.052 0.000 0.787 300 K HN 0.495 nan 8.250 nan 0.000 0.488 301 G N 0.947 109.704 108.800 -0.072 0.000 2.148 301 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.254 301 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.254 301 G C 0.114 174.960 174.900 -0.091 0.000 0.981 301 G CA 0.078 45.139 45.100 -0.064 0.000 0.670 301 G HN 0.149 nan 8.290 nan 0.000 0.528 302 V N 1.330 121.156 119.914 -0.147 0.000 2.509 302 V HA 0.372 4.484 4.120 -0.013 0.000 0.284 302 V C 0.321 176.258 176.094 -0.262 0.000 1.047 302 V CA -1.036 61.166 62.300 -0.164 0.000 0.952 302 V CB 1.584 33.312 31.823 -0.158 0.000 0.988 302 V HN 0.268 nan 8.190 nan 0.000 0.469 303 D N 3.015 123.320 120.400 -0.159 0.000 2.389 303 D HA 0.144 4.776 4.640 -0.013 0.000 0.247 303 D C 0.702 176.909 176.300 -0.154 0.000 1.128 303 D CA 0.164 54.093 54.000 -0.118 0.000 0.884 303 D CB 1.184 41.990 40.800 0.009 0.000 1.194 303 D HN 0.436 nan 8.370 nan 0.000 0.441 304 F N 0.589 120.534 119.950 -0.008 0.000 2.186 304 F HA -0.095 4.424 4.527 -0.013 0.000 0.299 304 F C 0.579 176.158 175.800 -0.369 0.000 1.090 304 F CA 0.939 58.848 58.000 -0.151 0.000 1.307 304 F CB 0.082 39.017 39.000 -0.109 0.000 1.019 304 F HN 0.321 nan 8.300 nan 0.000 0.489 305 Y N -1.208 119.233 120.300 0.235 0.000 2.553 305 Y HA 0.544 5.086 4.550 -0.014 0.000 0.347 305 Y C 0.579 176.537 175.900 0.097 0.000 1.019 305 Y CA -1.946 56.250 58.100 0.161 0.000 1.032 305 Y CB 0.625 39.180 38.460 0.158 0.000 1.284 305 Y HN -0.208 nan 8.280 nan 0.000 0.466 306 G N 1.388 110.335 108.800 0.244 0.000 2.491 306 G HA2 0.291 4.243 3.960 -0.013 0.000 0.242 306 G HA3 0.291 4.243 3.960 -0.013 0.000 0.242 306 G C -2.017 172.943 174.900 0.100 0.000 1.266 306 G CA -1.084 44.109 45.100 0.155 0.000 0.844 306 G HN 0.448 nan 8.290 nan 0.000 0.571 307 P HA -0.118 nan 4.420 nan 0.000 0.217 307 P C 0.331 177.369 177.300 -0.437 0.000 1.148 307 P CA 1.364 64.283 63.100 -0.303 0.000 0.828 307 P CB 0.045 31.411 31.700 -0.557 0.000 0.783 308 Y N -2.121 118.236 120.300 0.095 0.000 2.531 308 Y HA 0.149 4.690 4.550 -0.015 0.000 0.249 308 Y C 1.519 177.459 175.900 0.067 0.000 1.168 308 Y CA -0.335 57.810 58.100 0.075 0.000 1.226 308 Y CB -0.634 37.861 38.460 0.059 0.000 1.177 308 Y HN -0.144 nan 8.280 nan 0.000 0.527 309 D N 1.208 121.718 120.400 0.182 0.000 2.133 309 D HA -0.227 4.405 4.640 -0.013 0.000 0.195 309 D C 2.241 178.602 176.300 0.102 0.000 0.997 309 D CA 1.738 55.831 54.000 0.156 0.000 0.840 309 D CB -0.165 40.760 40.800 0.209 0.000 0.947 309 D HN 0.371 nan 8.370 nan 0.000 0.452 310 A N 0.563 123.425 122.820 0.071 0.000 1.873 310 A HA -0.224 4.089 4.320 -0.013 0.000 0.215 310 A C 2.105 179.697 177.584 0.014 0.000 1.186 310 A CA 1.472 53.519 52.037 0.018 0.000 0.616 310 A CB -0.655 18.349 19.000 0.007 0.000 0.823 310 A HN 0.215 nan 8.150 nan 0.000 0.442 311 Q N -0.455 119.378 119.800 0.056 0.000 2.096 311 Q HA -0.234 4.098 4.340 -0.013 0.000 0.204 311 Q C 1.999 178.019 176.000 0.033 0.000 0.982 311 Q CA 1.777 57.611 55.803 0.052 0.000 0.850 311 Q CB -0.227 28.587 28.738 0.125 0.000 0.901 311 Q HN 0.780 nan 8.270 nan 0.000 0.422 312 E N 0.649 120.878 120.200 0.049 0.000 2.047 312 E HA -0.148 4.194 4.350 -0.013 0.000 0.191 312 E C 2.072 178.638 176.600 -0.056 0.000 0.987 312 E CA 0.669 57.070 56.400 0.003 0.000 0.799 312 E CB -0.069 29.646 29.700 0.025 0.000 0.752 312 E HN 0.261 nan 8.360 nan 0.000 0.449 313 L N 0.801 121.997 121.223 -0.044 0.000 1.989 313 L HA -0.212 4.120 4.340 -0.013 0.000 0.211 313 L C 2.432 179.249 176.870 -0.089 0.000 1.071 313 L CA 1.346 56.124 54.840 -0.104 0.000 0.749 313 L CB -0.325 41.733 42.059 -0.001 0.000 0.890 313 L HN 0.120 nan 8.230 nan 0.000 0.431 314 V N -0.282 119.637 119.914 0.008 0.000 2.343 314 V HA -0.287 3.825 4.120 -0.013 0.000 0.247 314 V C 2.417 178.513 176.094 0.004 0.000 1.051 314 V CA 1.952 64.286 62.300 0.057 0.000 1.036 314 V CB -0.597 31.254 31.823 0.046 0.000 0.654 314 V HN 0.456 nan 8.190 nan 0.000 0.451 315 E N 1.354 121.527 120.200 -0.044 0.000 2.118 315 E HA -0.203 4.139 4.350 -0.013 0.000 0.195 315 E C 2.230 178.736 176.600 -0.157 0.000 0.992 315 E CA 1.604 57.953 56.400 -0.085 0.000 0.804 315 E CB -0.340 29.318 29.700 -0.069 0.000 0.741 315 E HN 0.747 nan 8.360 nan 0.000 0.458 316 S N -1.379 114.203 115.700 -0.198 0.000 2.561 316 S HA -0.065 4.398 4.470 -0.013 0.000 0.225 316 S C 1.044 175.485 174.600 -0.265 0.000 0.977 316 S CA 0.363 58.395 58.200 -0.280 0.000 0.926 316 S CB -0.205 62.772 63.200 -0.372 0.000 0.769 316 S HN 0.299 nan 8.310 nan 0.000 0.533 317 Y N 1.760 122.018 120.300 -0.070 0.000 2.453 317 Y HA 0.350 4.892 4.550 -0.013 0.000 0.247 317 Y C 1.970 177.848 175.900 -0.037 0.000 1.124 317 Y CA -0.764 57.314 58.100 -0.036 0.000 1.243 317 Y CB 0.005 38.453 38.460 -0.021 0.000 1.213 317 Y HN 0.356 nan 8.280 nan 0.000 0.523 318 K N 0.051 120.478 120.400 0.046 0.000 2.074 318 K HA -0.254 4.058 4.320 -0.013 0.000 0.209 318 K C 1.084 177.740 176.600 0.094 0.000 1.048 318 K CA 2.416 58.716 56.287 0.021 0.000 0.926 318 K CB -0.740 31.729 32.500 -0.052 0.000 0.713 318 K HN 0.452 nan 8.250 nan 0.000 0.444 319 H N 0.217 119.325 119.070 0.063 0.000 2.353 319 H HA -0.122 4.426 4.556 -0.013 0.000 0.300 319 H C 2.336 177.704 175.328 0.066 0.000 1.090 319 H CA 1.509 57.588 56.048 0.051 0.000 1.327 319 H CB 0.083 29.872 29.762 0.045 0.000 1.383 319 H HN 0.534 nan 8.280 nan 0.000 0.508 320 E N 1.197 121.528 120.200 0.218 0.000 2.072 320 E HA -0.138 4.204 4.350 -0.013 0.000 0.191 320 E C 1.970 178.657 176.600 0.146 0.000 0.985 320 E CA 0.626 57.125 56.400 0.164 0.000 0.801 320 E CB -0.011 29.789 29.700 0.168 0.000 0.750 320 E HN 0.416 nan 8.360 nan 0.000 0.452 321 L N 0.478 121.783 121.223 0.137 0.000 2.362 321 L HA -0.094 4.238 4.340 -0.013 0.000 0.219 321 L C 0.712 177.642 176.870 0.101 0.000 1.134 321 L CA 0.958 55.863 54.840 0.108 0.000 0.807 321 L CB -0.260 41.823 42.059 0.041 0.000 0.927 321 L HN 0.298 nan 8.230 nan 0.000 0.447 322 D N 0.043 120.503 120.400 0.101 0.000 2.800 322 D HA -0.194 4.438 4.640 -0.013 0.000 0.232 322 D C -0.471 175.858 176.300 0.048 0.000 1.137 322 D CA 0.788 54.836 54.000 0.079 0.000 0.718 322 D CB -0.796 40.051 40.800 0.080 0.000 1.084 322 D HN 0.391 nan 8.370 nan 0.000 0.432 323 I N -3.091 117.498 120.570 0.032 0.000 2.969 323 I HA 0.792 4.954 4.170 -0.013 0.000 0.307 323 I C -0.371 175.711 176.117 -0.058 0.000 1.149 323 I CA -1.287 60.005 61.300 -0.012 0.000 1.008 323 I CB 1.935 39.941 38.000 0.010 0.000 1.232 323 I HN -0.122 nan 8.210 nan 0.000 0.435 324 E N 2.532 122.614 120.200 -0.195 0.000 2.191 324 E HA 0.632 4.974 4.350 -0.013 0.000 0.278 324 E C -1.464 175.074 176.600 -0.104 0.000 0.972 324 E CA -0.645 55.610 56.400 -0.242 0.000 0.804 324 E CB 1.725 31.046 29.700 -0.631 0.000 1.110 324 E HN 0.566 nan 8.360 nan 0.000 0.394 325 V N 4.722 124.619 119.914 -0.029 0.000 2.465 325 V HA 0.310 4.422 4.120 -0.013 0.000 0.279 325 V C -0.432 175.677 176.094 0.025 0.000 1.045 325 V CA -0.709 61.599 62.300 0.014 0.000 0.938 325 V CB 1.562 33.389 31.823 0.007 0.000 0.986 325 V HN 0.550 nan 8.190 nan 0.000 0.467 326 V N 7.675 127.593 119.914 0.006 0.000 2.284 326 V HA 0.323 4.435 4.120 -0.013 0.000 0.274 326 V C -2.228 173.864 176.094 -0.003 0.000 1.023 326 V CA -1.620 60.703 62.300 0.038 0.000 0.808 326 V CB 1.560 33.417 31.823 0.057 0.000 1.035 326 V HN 0.754 nan 8.190 nan 0.000 0.445 327 P HA 0.255 nan 4.420 nan 0.000 0.282 327 P C -0.819 176.658 177.300 0.295 0.000 1.262 327 P CA -0.256 62.916 63.100 0.119 0.000 0.773 327 P CB 0.836 32.606 31.700 0.116 0.000 0.879 328 F N 4.290 124.286 119.950 0.076 0.000 2.420 328 F HA 0.300 4.820 4.527 -0.012 0.000 0.352 328 F C 1.356 177.216 175.800 0.101 0.000 1.108 328 F CA -0.552 57.498 58.000 0.082 0.000 1.162 328 F CB 0.560 39.624 39.000 0.107 0.000 1.118 328 F HN 0.120 nan 8.300 nan 0.000 0.510 329 R N 3.560 124.186 120.500 0.210 0.000 2.536 329 R HA 0.309 4.641 4.340 -0.013 0.000 0.279 329 R C 0.045 176.407 176.300 0.103 0.000 1.001 329 R CA -1.014 55.185 56.100 0.165 0.000 1.027 329 R CB 1.258 31.626 30.300 0.114 0.000 1.096 329 R HN 0.708 nan 8.270 nan 0.000 0.502 330 M N 2.348 122.026 119.600 0.129 0.000 2.252 330 M HA 0.048 4.520 4.480 -0.013 0.000 0.348 330 M C -0.774 175.567 176.300 0.069 0.000 1.334 330 M CA 0.333 55.690 55.300 0.096 0.000 1.071 330 M CB 0.415 33.083 32.600 0.112 0.000 1.763 330 M HN 0.197 nan 8.290 nan 0.000 0.452 331 V N 3.587 123.534 119.914 0.055 0.000 3.103 331 V HA 0.720 4.832 4.120 -0.013 0.000 0.318 331 V C -0.077 176.118 176.094 0.168 0.000 1.114 331 V CA -0.712 61.640 62.300 0.087 0.000 1.020 331 V CB 2.129 33.982 31.823 0.050 0.000 1.085 331 V HN 0.914 nan 8.190 nan 0.000 0.446 332 T N -0.059 114.613 114.554 0.197 0.000 2.864 332 T HA 0.548 4.890 4.350 -0.013 0.000 0.299 332 T C -2.040 172.707 174.700 0.080 0.000 1.166 332 T CA -0.337 61.864 62.100 0.168 0.000 1.007 332 T CB 1.440 70.340 68.868 0.054 0.000 1.219 332 T HN 0.570 nan 8.240 nan 0.000 0.506 333 Y N 3.151 123.284 120.300 -0.280 0.000 2.330 333 Y HA 0.671 5.212 4.550 -0.014 0.000 0.336 333 Y C -0.966 174.603 175.900 -0.553 0.000 1.036 333 Y CA -1.220 56.449 58.100 -0.717 0.000 1.125 333 Y CB 0.789 38.568 38.460 -1.135 0.000 1.194 333 Y HN 0.513 nan 8.280 nan 0.000 0.469 334 L N 9.751 130.241 121.223 -1.222 0.000 2.283 334 L HA 0.324 4.657 4.340 -0.013 0.000 0.281 334 L C -1.944 174.155 176.870 -1.286 0.000 1.033 334 L CA -1.838 52.434 54.840 -0.947 0.000 0.848 334 L CB 1.281 43.019 42.059 -0.536 0.000 1.226 334 L HN 0.557 nan 8.230 nan 0.000 0.429 335 P HA -0.170 nan 4.420 nan 0.000 0.214 335 P C 0.802 177.863 177.300 -0.398 0.000 1.163 335 P CA 1.177 63.881 63.100 -0.660 0.000 0.883 335 P CB 0.256 31.737 31.700 -0.364 0.000 0.788 336 D N -0.618 119.593 120.400 -0.314 0.000 2.311 336 D HA -0.151 4.481 4.640 -0.013 0.000 0.212 336 D C 1.193 177.377 176.300 -0.193 0.000 0.972 336 D CA 1.089 54.966 54.000 -0.204 0.000 0.887 336 D CB -0.189 40.510 40.800 -0.168 0.000 0.915 336 D HN 0.453 nan 8.370 nan 0.000 0.497 337 E N -0.240 119.800 120.200 -0.267 0.000 2.641 337 E HA 0.006 4.348 4.350 -0.013 0.000 0.224 337 E C -0.434 176.046 176.600 -0.200 0.000 0.951 337 E CA -0.197 56.081 56.400 -0.202 0.000 1.102 337 E CB 0.814 30.399 29.700 -0.193 0.000 1.091 337 E HN -0.075 nan 8.360 nan 0.000 0.507 338 D N 2.148 122.368 120.400 -0.301 0.000 2.735 338 D HA -0.209 4.423 4.640 -0.013 0.000 0.235 338 D C -0.627 175.648 176.300 -0.042 0.000 1.175 338 D CA 1.160 55.080 54.000 -0.134 0.000 0.683 338 D CB -0.677 40.148 40.800 0.042 0.000 1.008 338 D HN 0.376 nan 8.370 nan 0.000 0.416 339 R N -0.363 119.988 120.500 -0.249 0.000 2.692 339 R HA 0.513 4.845 4.340 -0.013 0.000 0.269 339 R C -1.355 174.851 176.300 -0.156 0.000 1.030 339 R CA -1.021 55.043 56.100 -0.060 0.000 0.882 339 R CB 0.551 30.818 30.300 -0.054 0.000 1.250 339 R HN -0.007 nan 8.270 nan 0.000 0.465 340 Y N 0.391 120.718 120.300 0.046 0.000 2.334 340 Y HA 0.721 5.265 4.550 -0.010 0.000 0.328 340 Y C 0.261 176.135 175.900 -0.043 0.000 1.130 340 Y CA 0.159 58.277 58.100 0.029 0.000 1.163 340 Y CB 2.319 40.796 38.460 0.029 0.000 1.207 340 Y HN 0.874 nan 8.280 nan 0.000 0.471 341 A N 4.360 127.235 122.820 0.091 0.000 2.539 341 A HA 0.730 5.042 4.320 -0.013 0.000 0.296 341 A C -3.081 174.523 177.584 0.034 0.000 1.073 341 A CA -2.174 49.879 52.037 0.027 0.000 0.700 341 A CB 1.434 20.416 19.000 -0.030 0.000 1.296 341 A HN 0.444 nan 8.150 nan 0.000 0.405 342 P HA 0.099 nan 4.420 nan 0.000 0.268 342 P C 0.933 178.249 177.300 0.026 0.000 1.205 342 P CA -0.288 62.827 63.100 0.025 0.000 0.771 342 P CB 0.337 32.048 31.700 0.019 0.000 0.858 343 I N 1.299 121.893 120.570 0.041 0.000 2.623 343 I HA -0.227 3.935 4.170 -0.013 0.000 0.261 343 I C 1.614 177.745 176.117 0.024 0.000 1.204 343 I CA 1.383 62.704 61.300 0.035 0.000 1.444 343 I CB -1.172 36.861 38.000 0.054 0.000 1.094 343 I HN 0.495 nan 8.210 nan 0.000 0.451 344 D N 1.338 121.753 120.400 0.025 0.000 2.242 344 D HA -0.201 4.431 4.640 -0.013 0.000 0.193 344 D C 1.544 177.845 176.300 0.003 0.000 1.005 344 D CA 1.634 55.644 54.000 0.016 0.000 0.856 344 D CB -0.076 40.733 40.800 0.015 0.000 1.001 344 D HN 0.487 nan 8.370 nan 0.000 0.452 345 Q N 0.781 120.579 119.800 -0.004 0.000 2.823 345 Q HA 0.195 4.527 4.340 -0.013 0.000 0.370 345 Q C -0.572 175.414 176.000 -0.023 0.000 1.110 345 Q CA 0.009 55.804 55.803 -0.013 0.000 0.990 345 Q CB 0.378 29.107 28.738 -0.015 0.000 1.383 345 Q HN 0.235 nan 8.270 nan 0.000 0.430 346 I N 1.480 122.037 120.570 -0.022 0.000 2.468 346 I HA 0.203 4.365 4.170 -0.013 0.000 0.284 346 I C -0.797 175.301 176.117 -0.031 0.000 1.038 346 I CA -0.856 60.423 61.300 -0.035 0.000 1.083 346 I CB 1.758 39.732 38.000 -0.043 0.000 1.223 346 I HN 0.166 nan 8.210 nan 0.000 0.443 347 D N 4.030 124.409 120.400 -0.035 0.000 2.416 347 D HA 0.021 4.653 4.640 -0.013 0.000 0.240 347 D C 1.517 177.796 176.300 -0.036 0.000 1.250 347 D CA 0.361 54.343 54.000 -0.030 0.000 0.967 347 D CB 0.801 41.583 40.800 -0.030 0.000 1.059 347 D HN 0.609 nan 8.370 nan 0.000 0.512 348 T N 1.705 116.241 114.554 -0.030 0.000 2.918 348 T HA -0.162 4.180 4.350 -0.013 0.000 0.271 348 T C 1.166 175.847 174.700 -0.033 0.000 1.104 348 T CA 1.379 63.459 62.100 -0.032 0.000 1.114 348 T CB -0.059 68.796 68.868 -0.020 0.000 0.855 348 T HN 0.335 nan 8.240 nan 0.000 0.518 349 T N 1.140 115.677 114.554 -0.028 0.000 3.264 349 T HA 0.318 4.661 4.350 -0.013 0.000 0.257 349 T C 0.976 175.658 174.700 -0.031 0.000 0.976 349 T CA -0.300 61.784 62.100 -0.026 0.000 0.908 349 T CB 0.185 69.041 68.868 -0.020 0.000 1.082 349 T HN 0.353 nan 8.240 nan 0.000 0.567 350 K N 0.278 120.654 120.400 -0.039 0.000 2.532 350 K HA 0.041 4.353 4.320 -0.013 0.000 0.169 350 K C -0.569 175.997 176.600 -0.057 0.000 1.870 350 K CA 0.241 56.502 56.287 -0.043 0.000 1.217 350 K CB 0.953 33.430 32.500 -0.039 0.000 1.863 350 K HN 0.128 nan 8.250 nan 0.000 0.566 351 T N 2.020 116.535 114.554 -0.065 0.000 2.792 351 T HA 0.368 4.711 4.350 -0.013 0.000 0.280 351 T C -0.696 173.944 174.700 -0.101 0.000 0.990 351 T CA -0.498 61.548 62.100 -0.089 0.000 0.960 351 T CB 2.117 70.927 68.868 -0.096 0.000 0.939 351 T HN 0.128 nan 8.240 nan 0.000 0.439 352 R N 2.305 122.731 120.500 -0.122 0.000 2.490 352 R HA 0.481 4.813 4.340 -0.013 0.000 0.280 352 R C 0.031 176.223 176.300 -0.180 0.000 1.077 352 R CA -0.143 55.879 56.100 -0.131 0.000 1.065 352 R CB 0.362 30.584 30.300 -0.130 0.000 1.003 352 R HN 0.808 nan 8.270 nan 0.000 0.470 353 T N 1.299 115.762 114.554 -0.151 0.000 2.906 353 T HA 0.574 4.916 4.350 -0.013 0.000 0.295 353 T C -0.506 174.110 174.700 -0.140 0.000 1.075 353 T CA -0.966 61.029 62.100 -0.175 0.000 1.005 353 T CB 1.402 70.205 68.868 -0.108 0.000 1.136 353 T HN 0.381 nan 8.240 nan 0.000 0.498 354 L N 1.833 122.957 121.223 -0.166 0.000 2.436 354 L HA 0.633 4.965 4.340 -0.013 0.000 0.268 354 L C -0.883 176.039 176.870 0.088 0.000 0.974 354 L CA -0.927 53.862 54.840 -0.085 0.000 0.826 354 L CB 2.149 44.023 42.059 -0.308 0.000 1.291 354 L HN 0.686 nan 8.230 nan 0.000 0.406 355 N N 3.496 122.335 118.700 0.231 0.000 2.324 355 N HA 0.545 5.277 4.740 -0.013 0.000 0.285 355 N C -1.362 174.273 175.510 0.209 0.000 1.076 355 N CA -0.394 52.837 53.050 0.302 0.000 0.864 355 N CB 3.132 41.732 38.487 0.188 0.000 1.632 355 N HN 0.454 nan 8.380 nan 0.000 0.478 356 I N 1.909 122.553 120.570 0.123 0.000 2.359 356 I HA 0.142 4.304 4.170 -0.013 0.000 0.284 356 I C 0.919 176.960 176.117 -0.126 0.000 1.018 356 I CA -0.484 60.688 61.300 -0.213 0.000 1.173 356 I CB 1.098 38.570 38.000 -0.880 0.000 1.326 356 I HN 0.459 nan 8.210 nan 0.000 0.462 357 S N 3.854 119.523 115.700 -0.051 0.000 2.589 357 S HA 0.146 4.608 4.470 -0.013 0.000 0.265 357 S C 1.453 176.047 174.600 -0.010 0.000 1.342 357 S CA -0.076 58.131 58.200 0.012 0.000 1.005 357 S CB 1.340 64.549 63.200 0.015 0.000 0.909 357 S HN 0.784 nan 8.310 nan 0.000 0.555 358 G N 0.448 109.282 108.800 0.058 0.000 2.448 358 G HA2 -0.111 3.841 3.960 -0.013 0.000 0.219 358 G HA3 -0.111 3.841 3.960 -0.013 0.000 0.219 358 G C 1.179 176.092 174.900 0.021 0.000 1.127 358 G CA 1.071 46.214 45.100 0.071 0.000 0.766 358 G HN 0.753 nan 8.290 nan 0.000 0.552 359 T N 0.622 115.181 114.554 0.008 0.000 2.737 359 T HA -0.061 4.281 4.350 -0.013 0.000 0.265 359 T C 2.188 176.863 174.700 -0.040 0.000 1.038 359 T CA 1.472 63.569 62.100 -0.006 0.000 1.144 359 T CB -0.111 68.757 68.868 0.001 0.000 0.866 359 T HN 0.373 nan 8.240 nan 0.000 0.434 360 E N 1.164 121.323 120.200 -0.068 0.000 2.110 360 E HA -0.102 4.240 4.350 -0.013 0.000 0.193 360 E C 1.957 178.465 176.600 -0.153 0.000 0.988 360 E CA 0.726 57.060 56.400 -0.110 0.000 0.804 360 E CB -0.561 29.057 29.700 -0.136 0.000 0.745 360 E HN 0.348 nan 8.360 nan 0.000 0.458 361 L N 0.595 121.711 121.223 -0.177 0.000 2.027 361 L HA -0.012 4.320 4.340 -0.013 0.000 0.206 361 L C 2.456 179.273 176.870 -0.088 0.000 1.074 361 L CA 1.998 56.727 54.840 -0.186 0.000 0.745 361 L CB -0.646 41.324 42.059 -0.149 0.000 0.898 361 L HN 0.070 nan 8.230 nan 0.000 0.433 362 R N -0.573 119.900 120.500 -0.045 0.000 2.096 362 R HA -0.229 4.104 4.340 -0.013 0.000 0.240 362 R C 2.617 178.891 176.300 -0.043 0.000 1.139 362 R CA 1.981 58.068 56.100 -0.022 0.000 0.952 362 R CB -0.336 29.963 30.300 -0.003 0.000 0.854 362 R HN 0.396 nan 8.270 nan 0.000 0.436 363 R N 0.255 120.720 120.500 -0.057 0.000 2.081 363 R HA -0.106 4.226 4.340 -0.013 0.000 0.235 363 R C 2.168 178.419 176.300 -0.081 0.000 1.131 363 R CA 1.597 57.658 56.100 -0.066 0.000 0.960 363 R CB -0.092 30.169 30.300 -0.066 0.000 0.856 363 R HN 0.235 nan 8.270 nan 0.000 0.436 364 R N 0.276 120.717 120.500 -0.098 0.000 2.120 364 R HA -0.095 4.237 4.340 -0.013 0.000 0.234 364 R C 2.340 178.589 176.300 -0.085 0.000 1.123 364 R CA 1.253 57.291 56.100 -0.104 0.000 0.975 364 R CB -0.278 29.938 30.300 -0.140 0.000 0.866 364 R HN 0.311 nan 8.270 nan 0.000 0.446 365 L N -0.079 121.101 121.223 -0.070 0.000 2.156 365 L HA -0.076 4.257 4.340 -0.013 0.000 0.208 365 L C 2.757 179.591 176.870 -0.060 0.000 1.095 365 L CA 0.959 55.768 54.840 -0.052 0.000 0.770 365 L CB -0.342 41.700 42.059 -0.029 0.000 0.914 365 L HN 0.167 nan 8.230 nan 0.000 0.439 366 R N -0.068 120.390 120.500 -0.070 0.000 2.073 366 R HA -0.084 4.248 4.340 -0.013 0.000 0.229 366 R C 2.060 178.289 176.300 -0.119 0.000 1.120 366 R CA 1.083 57.127 56.100 -0.092 0.000 0.967 366 R CB 0.087 30.333 30.300 -0.089 0.000 0.862 366 R HN 0.147 nan 8.270 nan 0.000 0.436 367 V N -0.217 119.633 119.914 -0.106 0.000 2.951 367 V HA 0.092 4.204 4.120 -0.013 0.000 0.255 367 V C 1.139 177.177 176.094 -0.093 0.000 1.088 367 V CA 1.187 63.422 62.300 -0.109 0.000 1.109 367 V CB 0.290 32.055 31.823 -0.096 0.000 0.724 367 V HN 0.733 nan 8.190 nan 0.000 0.471 368 G N 0.185 108.937 108.800 -0.081 0.000 2.149 368 G HA2 -0.149 3.803 3.960 -0.013 0.000 0.235 368 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.235 368 G C 0.418 175.280 174.900 -0.062 0.000 1.018 368 G CA -0.055 45.006 45.100 -0.066 0.000 0.728 368 G HN 0.910 nan 8.290 nan 0.000 0.508 369 G N -0.686 108.072 108.800 -0.071 0.000 2.507 369 G HA2 0.545 4.497 3.960 -0.013 0.000 0.271 369 G HA3 0.545 4.497 3.960 -0.013 0.000 0.271 369 G C 0.149 175.003 174.900 -0.078 0.000 1.189 369 G CA -0.467 44.590 45.100 -0.072 0.000 0.859 369 G HN 0.237 nan 8.290 nan 0.000 0.542 370 E N -0.375 119.781 120.200 -0.074 0.000 2.398 370 E HA 0.133 4.476 4.350 -0.013 0.000 0.263 370 E C -0.076 176.450 176.600 -0.124 0.000 1.046 370 E CA 0.414 56.765 56.400 -0.080 0.000 0.908 370 E CB 1.542 31.205 29.700 -0.062 0.000 0.963 370 E HN 0.258 nan 8.360 nan 0.000 0.431 371 I N 3.917 124.405 120.570 -0.138 0.000 2.439 371 I HA 0.184 4.346 4.170 -0.013 0.000 0.283 371 I C -2.180 173.787 176.117 -0.250 0.000 1.023 371 I CA -2.238 58.934 61.300 -0.213 0.000 1.100 371 I CB 1.665 39.569 38.000 -0.159 0.000 1.238 371 I HN 0.122 nan 8.210 nan 0.000 0.445 372 P HA -0.085 nan 4.420 nan 0.000 0.263 372 P C 0.561 177.561 177.300 -0.501 0.000 1.168 372 P CA 0.312 63.087 63.100 -0.543 0.000 0.759 372 P CB 0.688 31.680 31.700 -1.179 0.000 0.782 373 E N 2.397 122.437 120.200 -0.267 0.000 2.268 373 E HA -0.137 4.205 4.350 -0.013 0.000 0.195 373 E C 1.230 177.717 176.600 -0.188 0.000 0.995 373 E CA 0.654 56.961 56.400 -0.155 0.000 0.836 373 E CB -0.086 29.601 29.700 -0.021 0.000 0.763 373 E HN 0.677 nan 8.360 nan 0.000 0.491 374 W N -0.480 120.709 121.300 -0.184 0.000 2.584 374 W HA -0.064 4.589 4.660 -0.011 0.000 0.264 374 W C 1.423 177.748 176.519 -0.323 0.000 1.264 374 W CA -0.125 56.998 57.345 -0.370 0.000 1.306 374 W CB -0.739 28.262 29.460 -0.765 0.000 1.110 374 W HN 0.028 nan 8.180 nan 0.000 0.606 375 F N 2.294 121.704 119.950 -0.899 0.000 2.219 375 F HA 0.230 4.750 4.527 -0.012 0.000 0.294 375 F C 0.756 176.317 175.800 -0.398 0.000 1.086 375 F CA 1.500 59.083 58.000 -0.696 0.000 1.330 375 F CB -0.119 38.207 39.000 -1.124 0.000 1.047 375 F HN -0.199 nan 8.300 nan 0.000 0.495 376 S N -1.377 114.048 115.700 -0.459 0.000 2.533 376 S HA 0.381 4.843 4.470 -0.013 0.000 0.271 376 S C -1.404 173.034 174.600 -0.270 0.000 1.143 376 S CA -0.695 57.268 58.200 -0.396 0.000 0.891 376 S CB 0.252 63.359 63.200 -0.155 0.000 1.105 376 S HN 0.106 nan 8.310 nan 0.000 0.468 377 Y N 3.050 123.336 120.300 -0.023 0.000 2.578 377 Y HA 0.140 4.683 4.550 -0.011 0.000 0.339 377 Y C -1.352 174.546 175.900 -0.004 0.000 1.231 377 Y CA -0.805 57.287 58.100 -0.013 0.000 1.461 377 Y CB 0.002 38.456 38.460 -0.010 0.000 1.323 377 Y HN 0.561 nan 8.280 nan 0.000 0.590 378 P HA -0.223 nan 4.420 nan 0.000 0.214 378 P C 0.831 178.177 177.300 0.076 0.000 1.163 378 P CA 2.043 65.192 63.100 0.082 0.000 0.889 378 P CB 0.233 31.974 31.700 0.069 0.000 0.790 379 E N -0.750 119.500 120.200 0.083 0.000 2.209 379 E HA -0.122 4.221 4.350 -0.013 0.000 0.196 379 E C 1.900 178.532 176.600 0.054 0.000 0.993 379 E CA 0.900 57.331 56.400 0.052 0.000 0.819 379 E CB -1.376 28.344 29.700 0.032 0.000 0.745 379 E HN 0.110 nan 8.360 nan 0.000 0.477 380 V N 0.251 120.221 119.914 0.093 0.000 2.346 380 V HA -0.178 3.934 4.120 -0.013 0.000 0.244 380 V C 2.192 178.328 176.094 0.070 0.000 1.037 380 V CA 1.107 63.454 62.300 0.079 0.000 1.029 380 V CB -0.300 31.601 31.823 0.130 0.000 0.663 380 V HN 0.158 nan 8.190 nan 0.000 0.454 381 V N 0.399 120.361 119.914 0.080 0.000 2.332 381 V HA -0.324 3.788 4.120 -0.013 0.000 0.248 381 V C 2.462 178.576 176.094 0.033 0.000 1.055 381 V CA 2.499 64.836 62.300 0.061 0.000 1.038 381 V CB -0.683 31.162 31.823 0.036 0.000 0.651 381 V HN 0.600 nan 8.190 nan 0.000 0.450 382 K N -0.015 120.401 120.400 0.027 0.000 2.103 382 K HA -0.189 4.123 4.320 -0.013 0.000 0.207 382 K C 2.049 178.654 176.600 0.009 0.000 1.048 382 K CA 1.848 58.144 56.287 0.015 0.000 0.930 382 K CB -0.251 32.258 32.500 0.016 0.000 0.716 382 K HN 0.449 nan 8.250 nan 0.000 0.444 383 I N 1.033 121.608 120.570 0.010 0.000 2.202 383 I HA -0.275 3.887 4.170 -0.013 0.000 0.242 383 I C 2.152 178.266 176.117 -0.005 0.000 1.091 383 I CA 0.980 62.277 61.300 -0.004 0.000 1.368 383 I CB -0.160 37.829 38.000 -0.019 0.000 1.058 383 I HN 0.179 nan 8.210 nan 0.000 0.410 384 L N 0.017 121.244 121.223 0.008 0.000 2.083 384 L HA -0.179 4.153 4.340 -0.013 0.000 0.209 384 L C 2.781 179.656 176.870 0.008 0.000 1.083 384 L CA 1.050 55.899 54.840 0.014 0.000 0.752 384 L CB -0.677 41.413 42.059 0.051 0.000 0.899 384 L HN 0.213 nan 8.230 nan 0.000 0.433 385 R N 0.422 120.925 120.500 0.006 0.000 2.081 385 R HA -0.156 4.176 4.340 -0.013 0.000 0.235 385 R C 2.074 178.371 176.300 -0.006 0.000 1.131 385 R CA 1.336 57.434 56.100 -0.003 0.000 0.960 385 R CB -0.452 29.845 30.300 -0.006 0.000 0.856 385 R HN 0.524 nan 8.270 nan 0.000 0.436 386 E N 0.123 120.319 120.200 -0.005 0.000 2.077 386 E HA -0.112 4.230 4.350 -0.013 0.000 0.193 386 E C 1.964 178.557 176.600 -0.011 0.000 0.989 386 E CA 1.409 57.804 56.400 -0.008 0.000 0.800 386 E CB 0.036 29.731 29.700 -0.009 0.000 0.746 386 E HN 0.199 nan 8.360 nan 0.000 0.452 387 S N 0.229 115.923 115.700 -0.011 0.000 2.425 387 S HA -0.038 4.424 4.470 -0.013 0.000 0.225 387 S C 0.927 175.523 174.600 -0.007 0.000 1.024 387 S CA 0.215 58.408 58.200 -0.013 0.000 0.951 387 S CB 0.020 63.210 63.200 -0.016 0.000 0.796 387 S HN 0.195 nan 8.310 nan 0.000 0.498 388 N N 1.840 120.538 118.700 -0.004 0.000 2.976 388 N HA 0.266 4.998 4.740 -0.013 0.000 0.255 388 N C -3.169 172.336 175.510 -0.008 0.000 1.312 388 N CA -1.851 51.199 53.050 -0.001 0.000 0.897 388 N CB 0.944 39.433 38.487 0.003 0.000 1.184 388 N HN 0.055 nan 8.380 nan 0.000 0.497 389 P HA 0.102 nan 4.420 nan 0.000 0.269 389 P C -2.550 174.733 177.300 -0.029 0.000 1.209 389 P CA -0.760 62.333 63.100 -0.012 0.000 0.776 389 P CB 0.392 32.093 31.700 0.000 0.000 0.876 390 P HA 0.092 nan 4.420 nan 0.000 0.272 390 P C 0.864 178.099 177.300 -0.109 0.000 1.230 390 P CA -0.225 62.829 63.100 -0.078 0.000 0.788 390 P CB 0.781 32.439 31.700 -0.070 0.000 0.949 391 R N 1.459 121.838 120.500 -0.201 0.000 2.165 391 R HA -0.167 4.165 4.340 -0.013 0.000 0.254 391 R C -0.673 175.484 176.300 -0.238 0.000 1.153 391 R CA 2.242 58.119 56.100 -0.371 0.000 0.971 391 R CB -2.647 27.316 30.300 -0.560 0.000 0.878 391 R HN 0.511 nan 8.270 nan 0.000 0.449 392 P HA -0.074 nan 4.420 nan 0.000 0.225 392 P C 0.572 177.906 177.300 0.058 0.000 1.148 392 P CA 1.265 64.353 63.100 -0.020 0.000 0.779 392 P CB 0.136 31.813 31.700 -0.037 0.000 0.780 393 K N -1.369 119.051 120.400 0.034 0.000 2.438 393 K HA 0.213 4.525 4.320 -0.013 0.000 0.205 393 K C 0.519 177.167 176.600 0.081 0.000 1.033 393 K CA 0.064 56.386 56.287 0.057 0.000 1.089 393 K CB 0.607 33.122 32.500 0.025 0.000 0.857 393 K HN 0.355 nan 8.250 nan 0.000 0.522 394 Q N -0.108 119.769 119.800 0.129 0.000 2.221 394 Q HA 0.445 4.777 4.340 -0.013 0.000 0.242 394 Q C 0.430 176.630 176.000 0.333 0.000 0.940 394 Q CA -0.532 55.391 55.803 0.200 0.000 0.896 394 Q CB 1.391 30.240 28.738 0.185 0.000 1.226 394 Q HN 0.161 nan 8.270 nan 0.000 0.463 395 G N 0.362 109.305 108.800 0.238 0.000 2.535 395 G HA2 0.675 4.627 3.960 -0.013 0.000 0.303 395 G HA3 0.675 4.627 3.960 -0.013 0.000 0.303 395 G C -0.957 174.080 174.900 0.229 0.000 1.237 395 G CA -0.291 44.865 45.100 0.094 0.000 0.986 395 G HN 0.562 nan 8.290 nan 0.000 0.494 396 F N -2.848 117.108 119.950 0.010 0.000 2.978 396 F HA 0.765 5.285 4.527 -0.013 0.000 0.324 396 F C -0.763 175.033 175.800 -0.006 0.000 1.157 396 F CA -1.466 56.498 58.000 -0.059 0.000 0.879 396 F CB 1.005 39.786 39.000 -0.365 0.000 1.364 396 F HN 0.531 nan 8.300 nan 0.000 0.465 397 S N 0.598 116.530 115.700 0.386 0.000 2.564 397 S HA 0.819 5.281 4.470 -0.013 0.000 0.274 397 S C -1.375 173.495 174.600 0.449 0.000 1.124 397 S CA -0.682 57.710 58.200 0.320 0.000 0.869 397 S CB 1.964 65.281 63.200 0.196 0.000 1.105 397 S HN 0.622 nan 8.310 nan 0.000 0.472 398 I N 2.164 122.977 120.570 0.405 0.000 2.439 398 I HA 0.398 4.560 4.170 -0.013 0.000 0.285 398 I C -1.111 175.142 176.117 0.225 0.000 1.021 398 I CA -0.746 60.751 61.300 0.328 0.000 1.091 398 I CB 1.796 40.033 38.000 0.395 0.000 1.242 398 I HN 0.245 nan 8.210 nan 0.000 0.439 399 V N 7.097 127.094 119.914 0.139 0.000 2.347 399 V HA 0.320 4.432 4.120 -0.013 0.000 0.280 399 V C 0.310 176.415 176.094 0.019 0.000 1.021 399 V CA -0.654 61.687 62.300 0.067 0.000 0.847 399 V CB 1.515 33.303 31.823 -0.058 0.000 0.990 399 V HN 0.482 nan 8.190 nan 0.000 0.444 400 L N 5.436 126.678 121.223 0.031 0.000 2.485 400 L HA 0.318 4.650 4.340 -0.013 0.000 0.279 400 L C 1.337 178.188 176.870 -0.032 0.000 1.124 400 L CA 0.150 54.993 54.840 0.004 0.000 0.888 400 L CB -0.154 41.913 42.059 0.012 0.000 1.217 400 L HN 0.804 nan 8.230 nan 0.000 0.464 401 G N 2.557 111.328 108.800 -0.049 0.000 2.664 401 G HA2 -0.057 3.895 3.960 -0.013 0.000 0.242 401 G HA3 -0.057 3.895 3.960 -0.013 0.000 0.242 401 G C 0.680 175.546 174.900 -0.057 0.000 1.225 401 G CA -0.350 44.707 45.100 -0.071 0.000 0.849 401 G HN 0.819 nan 8.290 nan 0.000 0.581 402 N N -0.463 118.199 118.700 -0.064 0.000 2.272 402 N HA -0.193 4.539 4.740 -0.013 0.000 0.185 402 N C 2.383 177.871 175.510 -0.036 0.000 1.014 402 N CA 1.278 54.300 53.050 -0.047 0.000 0.870 402 N CB 0.035 38.493 38.487 -0.047 0.000 0.975 402 N HN 0.514 nan 8.380 nan 0.000 0.433 403 S N 0.526 116.204 115.700 -0.037 0.000 2.522 403 S HA 0.052 4.514 4.470 -0.013 0.000 0.227 403 S C 0.686 175.267 174.600 -0.032 0.000 0.986 403 S CA -0.080 58.101 58.200 -0.031 0.000 0.929 403 S CB -0.309 62.873 63.200 -0.031 0.000 0.769 403 S HN 0.145 nan 8.310 nan 0.000 0.529 404 L N 2.799 124.003 121.223 -0.033 0.000 2.455 404 L HA 0.194 4.526 4.340 -0.013 0.000 0.272 404 L C 1.671 178.522 176.870 -0.030 0.000 1.174 404 L CA 0.138 54.958 54.840 -0.033 0.000 0.869 404 L CB 0.547 42.588 42.059 -0.030 0.000 1.130 404 L HN 0.394 nan 8.230 nan 0.000 0.474 405 T N -1.175 113.360 114.554 -0.032 0.000 3.001 405 T HA 0.146 4.488 4.350 -0.013 0.000 0.251 405 T C 0.664 175.347 174.700 -0.029 0.000 1.040 405 T CA -0.267 61.815 62.100 -0.029 0.000 0.985 405 T CB 0.181 69.031 68.868 -0.029 0.000 1.011 405 T HN 0.188 nan 8.240 nan 0.000 0.509 406 V N 2.643 122.537 119.914 -0.033 0.000 3.237 406 V HA 0.258 4.370 4.120 -0.013 0.000 0.305 406 V C 1.040 177.117 176.094 -0.027 0.000 1.096 406 V CA -0.475 61.806 62.300 -0.032 0.000 1.130 406 V CB 1.146 32.949 31.823 -0.034 0.000 1.048 406 V HN 0.572 nan 8.190 nan 0.000 0.484 407 S N 1.838 117.522 115.700 -0.027 0.000 2.498 407 S HA 0.119 4.581 4.470 -0.013 0.000 0.281 407 S C 1.186 175.770 174.600 -0.026 0.000 1.265 407 S CA -0.175 58.009 58.200 -0.026 0.000 1.071 407 S CB 0.030 63.214 63.200 -0.026 0.000 0.894 407 S HN 0.637 nan 8.310 nan 0.000 0.491 408 R N 3.197 123.682 120.500 -0.025 0.000 2.090 408 R HA -0.048 4.284 4.340 -0.013 0.000 0.228 408 R C 2.262 178.547 176.300 -0.025 0.000 1.110 408 R CA 1.553 57.640 56.100 -0.023 0.000 0.973 408 R CB -0.184 30.103 30.300 -0.021 0.000 0.869 408 R HN 0.825 nan 8.270 nan 0.000 0.440 409 E N 0.469 120.652 120.200 -0.028 0.000 2.051 409 E HA -0.209 4.133 4.350 -0.013 0.000 0.192 409 E C 1.888 178.467 176.600 -0.036 0.000 0.991 409 E CA 1.033 57.415 56.400 -0.031 0.000 0.799 409 E CB 0.245 29.926 29.700 -0.030 0.000 0.748 409 E HN 0.227 nan 8.360 nan 0.000 0.449 410 Q N 0.280 120.059 119.800 -0.036 0.000 2.119 410 Q HA -0.141 4.191 4.340 -0.013 0.000 0.201 410 Q C 2.304 178.274 176.000 -0.051 0.000 0.972 410 Q CA 0.671 56.449 55.803 -0.042 0.000 0.847 410 Q CB -0.345 28.371 28.738 -0.036 0.000 0.903 410 Q HN 0.299 nan 8.270 nan 0.000 0.433 411 L N 0.637 121.834 121.223 -0.044 0.000 2.093 411 L HA -0.079 4.253 4.340 -0.013 0.000 0.208 411 L C 2.059 178.888 176.870 -0.069 0.000 1.085 411 L CA 1.715 56.526 54.840 -0.049 0.000 0.755 411 L CB -0.739 41.301 42.059 -0.031 0.000 0.904 411 L HN -0.023 nan 8.230 nan 0.000 0.435 412 S N -0.182 115.486 115.700 -0.054 0.000 2.356 412 S HA -0.112 4.350 4.470 -0.013 0.000 0.223 412 S C 1.993 176.533 174.600 -0.099 0.000 1.032 412 S CA 1.727 59.892 58.200 -0.058 0.000 1.005 412 S CB -0.419 62.767 63.200 -0.024 0.000 0.867 412 S HN 0.497 nan 8.310 nan 0.000 0.449 413 I N 1.625 122.144 120.570 -0.086 0.000 2.226 413 I HA -0.226 3.936 4.170 -0.013 0.000 0.245 413 I C 2.644 178.675 176.117 -0.142 0.000 1.100 413 I CA 1.133 62.374 61.300 -0.098 0.000 1.374 413 I CB -0.439 37.518 38.000 -0.072 0.000 1.057 413 I HN 0.273 nan 8.210 nan 0.000 0.413 414 A N 0.682 123.418 122.820 -0.139 0.000 1.930 414 A HA -0.108 4.204 4.320 -0.013 0.000 0.217 414 A C 2.278 179.700 177.584 -0.270 0.000 1.175 414 A CA 1.186 53.126 52.037 -0.162 0.000 0.627 414 A CB -0.631 18.302 19.000 -0.111 0.000 0.815 414 A HN 0.369 nan 8.150 nan 0.000 0.443 415 L N -1.175 119.847 121.223 -0.335 0.000 2.072 415 L HA -0.126 4.206 4.340 -0.013 0.000 0.205 415 L C 2.528 178.846 176.870 -0.921 0.000 1.079 415 L CA 0.940 55.377 54.840 -0.672 0.000 0.752 415 L CB -0.487 41.239 42.059 -0.555 0.000 0.906 415 L HN 0.447 nan 8.230 nan 0.000 0.436 416 L N -0.486 120.441 121.223 -0.493 0.000 1.994 416 L HA -0.196 4.136 4.340 -0.013 0.000 0.208 416 L C 2.598 179.265 176.870 -0.338 0.000 1.071 416 L CA 1.901 56.536 54.840 -0.340 0.000 0.745 416 L CB -0.574 41.388 42.059 -0.162 0.000 0.892 416 L HN 0.075 nan 8.230 nan 0.000 0.431 417 S N -1.201 114.330 115.700 -0.282 0.000 2.399 417 S HA -0.170 4.292 4.470 -0.013 0.000 0.231 417 S C 1.751 176.153 174.600 -0.329 0.000 1.022 417 S CA 1.559 59.612 58.200 -0.245 0.000 0.983 417 S CB -0.513 62.579 63.200 -0.181 0.000 0.803 417 S HN 0.620 nan 8.310 nan 0.000 0.480 418 T N 2.101 116.410 114.554 -0.409 0.000 2.701 418 T HA 0.007 4.349 4.350 -0.013 0.000 0.263 418 T C 1.407 175.634 174.700 -0.788 0.000 1.040 418 T CA 0.993 62.798 62.100 -0.492 0.000 1.147 418 T CB -0.396 68.261 68.868 -0.352 0.000 0.865 418 T HN 0.283 nan 8.240 nan 0.000 0.426 419 F N 1.529 121.032 119.950 -0.745 0.000 2.126 419 F HA 0.045 4.565 4.527 -0.013 0.000 0.299 419 F C 2.180 177.409 175.800 -0.953 0.000 1.096 419 F CA 0.103 57.533 58.000 -0.950 0.000 1.255 419 F CB -1.439 36.964 39.000 -0.995 0.000 0.997 419 F HN 0.108 nan 8.300 nan 0.000 0.479 420 L N -0.483 120.445 121.223 -0.492 0.000 2.261 420 L HA -0.242 4.090 4.340 -0.013 0.000 0.216 420 L C 2.319 179.058 176.870 -0.219 0.000 1.114 420 L CA 1.057 55.736 54.840 -0.268 0.000 0.777 420 L CB -0.671 41.284 42.059 -0.172 0.000 0.910 420 L HN 0.247 nan 8.230 nan 0.000 0.440 421 Q N -0.848 118.717 119.800 -0.392 0.000 2.167 421 Q HA -0.147 4.185 4.340 -0.013 0.000 0.202 421 Q C 1.965 177.944 176.000 -0.035 0.000 0.970 421 Q CA 1.150 56.801 55.803 -0.252 0.000 0.855 421 Q CB -0.058 28.473 28.738 -0.344 0.000 0.911 421 Q HN 0.409 nan 8.270 nan 0.000 0.438 422 F N 0.338 120.285 119.950 -0.005 0.000 2.546 422 F HA 0.060 4.580 4.527 -0.012 0.000 0.298 422 F C 1.741 177.572 175.800 0.052 0.000 1.120 422 F CA 0.903 58.931 58.000 0.046 0.000 1.456 422 F CB -1.176 37.718 39.000 -0.176 0.000 1.088 422 F HN 0.135 nan 8.300 nan 0.000 0.572 423 G N -0.336 108.595 108.800 0.218 0.000 2.562 423 G HA2 0.253 4.205 3.960 -0.013 0.000 0.250 423 G HA3 0.253 4.205 3.960 -0.013 0.000 0.250 423 G C 0.427 175.445 174.900 0.197 0.000 1.269 423 G CA -0.123 45.085 45.100 0.179 0.000 0.919 423 G HN 1.363 nan 8.290 nan 0.000 0.574 424 G N -2.592 106.295 108.800 0.144 0.000 2.760 424 G HA2 0.424 4.376 3.960 -0.013 0.000 0.246 424 G HA3 0.424 4.376 3.960 -0.013 0.000 0.246 424 G C 1.150 176.133 174.900 0.138 0.000 1.359 424 G CA 0.956 46.136 45.100 0.133 0.000 0.861 424 G HN 2.480 nan 8.290 nan 0.000 0.541 425 G N -0.662 108.208 108.800 0.117 0.000 3.337 425 G HA2 0.412 4.364 3.960 -0.013 0.000 0.246 425 G HA3 0.412 4.364 3.960 -0.013 0.000 0.246 425 G C 0.731 175.687 174.900 0.094 0.000 1.131 425 G CA 0.776 45.938 45.100 0.103 0.000 0.773 425 G HN 0.708 nan 8.290 nan 0.000 0.544 426 R N 0.162 120.713 120.500 0.085 0.000 2.537 426 R HA 0.233 4.565 4.340 -0.013 0.000 0.280 426 R C -1.023 175.162 176.300 -0.192 0.000 1.058 426 R CA -0.521 55.525 56.100 -0.090 0.000 1.057 426 R CB 0.251 30.429 30.300 -0.203 0.000 0.973 426 R HN 0.178 nan 8.270 nan 0.000 0.438 427 Y N 4.115 124.213 120.300 -0.337 0.000 2.320 427 Y HA 0.268 4.810 4.550 -0.013 0.000 0.334 427 Y C -1.356 174.283 175.900 -0.435 0.000 1.055 427 Y CA -0.304 57.670 58.100 -0.210 0.000 1.143 427 Y CB 0.744 39.163 38.460 -0.069 0.000 1.193 427 Y HN 0.493 nan 8.280 nan 0.000 0.477 428 Y N 4.078 124.154 120.300 -0.374 0.000 2.446 428 Y HA 0.553 5.094 4.550 -0.014 0.000 0.338 428 Y C -0.594 175.149 175.900 -0.262 0.000 1.055 428 Y CA -0.985 57.006 58.100 -0.182 0.000 1.101 428 Y CB 2.052 40.505 38.460 -0.011 0.000 1.221 428 Y HN 0.498 nan 8.280 nan 0.000 0.460 429 K N 2.013 122.439 120.400 0.044 0.000 2.550 429 K HA 0.474 4.786 4.320 -0.013 0.000 0.252 429 K C -1.972 174.670 176.600 0.069 0.000 0.943 429 K CA -0.305 55.990 56.287 0.012 0.000 0.806 429 K CB 1.023 33.489 32.500 -0.057 0.000 1.289 429 K HN 0.698 nan 8.250 nan 0.000 0.435 430 I N 4.997 125.613 120.570 0.077 0.000 2.363 430 I HA 0.215 4.377 4.170 -0.013 0.000 0.292 430 I C -0.564 175.638 176.117 0.141 0.000 1.075 430 I CA -0.383 60.975 61.300 0.095 0.000 1.333 430 I CB 0.229 38.253 38.000 0.039 0.000 1.415 430 I HN 0.534 nan 8.210 nan 0.000 0.502 431 F N 7.058 127.007 119.950 -0.001 0.000 2.361 431 F HA 0.332 4.851 4.527 -0.013 0.000 0.364 431 F C 0.230 176.070 175.800 0.067 0.000 1.117 431 F CA -0.539 57.467 58.000 0.010 0.000 1.071 431 F CB 0.702 39.699 39.000 -0.005 0.000 1.188 431 F HN 0.396 nan 8.300 nan 0.000 0.464 432 E N 5.568 125.515 120.200 -0.422 0.000 2.081 432 E HA 0.105 4.447 4.350 -0.013 0.000 0.276 432 E C 0.396 176.646 176.600 -0.584 0.000 0.950 432 E CA -0.225 55.932 56.400 -0.404 0.000 0.776 432 E CB 0.454 29.996 29.700 -0.264 0.000 1.094 432 E HN 0.705 nan 8.360 nan 0.000 0.402 433 H N 2.496 121.386 119.070 -0.299 0.000 2.582 433 H HA 0.138 4.687 4.556 -0.013 0.000 0.269 433 H C 0.024 175.317 175.328 -0.058 0.000 0.962 433 H CA -0.128 55.804 56.048 -0.193 0.000 1.230 433 H CB 0.338 30.138 29.762 0.063 0.000 1.445 433 H HN 0.452 nan 8.280 nan 0.000 0.528 434 N N 1.769 120.257 118.700 -0.353 0.000 2.716 434 N HA -0.253 4.479 4.740 -0.013 0.000 0.250 434 N C -0.083 175.487 175.510 0.100 0.000 1.033 434 N CA 1.161 54.139 53.050 -0.120 0.000 0.727 434 N CB -1.540 36.896 38.487 -0.085 0.000 0.950 434 N HN 0.621 nan 8.380 nan 0.000 0.541 435 N N -1.170 117.774 118.700 0.408 0.000 2.690 435 N HA -0.230 4.502 4.740 -0.013 0.000 0.249 435 N C -0.878 174.753 175.510 0.202 0.000 1.125 435 N CA 1.617 54.895 53.050 0.381 0.000 0.794 435 N CB -0.473 38.156 38.487 0.237 0.000 1.152 435 N HN 0.527 nan 8.380 nan 0.000 0.571 436 K N -0.101 120.400 120.400 0.168 0.000 2.312 436 K HA 0.145 4.457 4.320 -0.013 0.000 0.287 436 K C 1.262 177.906 176.600 0.074 0.000 1.062 436 K CA 0.257 56.599 56.287 0.091 0.000 0.934 436 K CB 0.612 33.149 32.500 0.060 0.000 1.027 436 K HN 0.109 nan 8.250 nan 0.000 0.478 437 T N 2.714 117.291 114.554 0.039 0.000 2.699 437 T HA -0.184 4.158 4.350 -0.013 0.000 0.268 437 T C 1.158 175.867 174.700 0.014 0.000 1.036 437 T CA 1.684 63.787 62.100 0.005 0.000 1.147 437 T CB -0.084 68.782 68.868 -0.003 0.000 0.862 437 T HN 0.587 nan 8.240 nan 0.000 0.446 438 E N 1.062 121.281 120.200 0.031 0.000 2.153 438 E HA -0.013 4.329 4.350 -0.013 0.000 0.194 438 E C 2.069 178.721 176.600 0.086 0.000 0.988 438 E CA 0.712 57.136 56.400 0.040 0.000 0.811 438 E CB -0.460 29.261 29.700 0.035 0.000 0.746 438 E HN 0.438 nan 8.360 nan 0.000 0.466 439 L N -0.243 121.051 121.223 0.119 0.000 2.162 439 L HA 0.008 4.340 4.340 -0.013 0.000 0.205 439 L C 2.174 179.246 176.870 0.337 0.000 1.086 439 L CA 0.457 55.440 54.840 0.239 0.000 0.778 439 L CB -0.235 41.899 42.059 0.125 0.000 0.928 439 L HN 0.136 nan 8.230 nan 0.000 0.446 440 L N -0.577 120.738 121.223 0.153 0.000 2.191 440 L HA -0.179 4.153 4.340 -0.013 0.000 0.212 440 L C 2.544 179.368 176.870 -0.077 0.000 1.103 440 L CA 0.931 55.759 54.840 -0.020 0.000 0.769 440 L CB -0.365 41.552 42.059 -0.237 0.000 0.908 440 L HN 0.226 nan 8.230 nan 0.000 0.438 441 S N -0.158 115.525 115.700 -0.027 0.000 2.447 441 S HA -0.031 4.431 4.470 -0.013 0.000 0.233 441 S C 1.822 176.399 174.600 -0.039 0.000 1.006 441 S CA 0.816 58.985 58.200 -0.052 0.000 0.957 441 S CB -0.097 63.083 63.200 -0.032 0.000 0.773 441 S HN 0.362 nan 8.310 nan 0.000 0.507 442 L N 0.664 121.905 121.223 0.030 0.000 2.418 442 L HA 0.138 4.470 4.340 -0.013 0.000 0.218 442 L C 1.938 178.777 176.870 -0.052 0.000 1.125 442 L CA 0.342 55.178 54.840 -0.005 0.000 0.835 442 L CB -0.549 41.599 42.059 0.148 0.000 0.953 442 L HN 0.268 nan 8.230 nan 0.000 0.454 443 I N 0.119 120.632 120.570 -0.095 0.000 2.113 443 I HA -0.360 3.802 4.170 -0.013 0.000 0.242 443 I C 2.644 178.712 176.117 -0.081 0.000 1.064 443 I CA 1.458 62.656 61.300 -0.171 0.000 1.320 443 I CB -0.151 37.752 38.000 -0.163 0.000 1.028 443 I HN 0.308 nan 8.210 nan 0.000 0.406 444 Q N 0.569 120.318 119.800 -0.085 0.000 2.291 444 Q HA -0.184 4.148 4.340 -0.013 0.000 0.205 444 Q C 1.612 177.571 176.000 -0.068 0.000 0.970 444 Q CA 1.401 57.168 55.803 -0.061 0.000 0.876 444 Q CB -0.167 28.534 28.738 -0.062 0.000 0.935 444 Q HN 0.456 nan 8.270 nan 0.000 0.455 445 D N -1.172 119.157 120.400 -0.117 0.000 2.149 445 D HA -0.106 4.526 4.640 -0.013 0.000 0.201 445 D C 1.392 177.561 176.300 -0.219 0.000 0.972 445 D CA 0.787 54.674 54.000 -0.189 0.000 0.835 445 D CB -0.170 40.460 40.800 -0.282 0.000 0.966 445 D HN 0.298 nan 8.370 nan 0.000 0.476 446 F N 1.016 120.868 119.950 -0.164 0.000 2.146 446 F HA -0.036 4.483 4.527 -0.014 0.000 0.298 446 F C 2.470 178.184 175.800 -0.142 0.000 1.096 446 F CA 0.525 58.423 58.000 -0.171 0.000 1.275 446 F CB -0.116 38.733 39.000 -0.252 0.000 1.008 446 F HN -0.124 nan 8.300 nan 0.000 0.480 447 I N -0.403 120.201 120.570 0.056 0.000 2.286 447 I HA -0.245 3.917 4.170 -0.013 0.000 0.248 447 I C 2.654 178.783 176.117 0.020 0.000 1.115 447 I CA 1.507 62.820 61.300 0.021 0.000 1.392 447 I CB -1.053 36.963 38.000 0.026 0.000 1.065 447 I HN 0.189 nan 8.210 nan 0.000 0.418 448 G N -0.510 108.285 108.800 -0.009 0.000 2.471 448 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.219 448 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.219 448 G C 1.580 176.462 174.900 -0.030 0.000 1.125 448 G CA 0.500 45.589 45.100 -0.019 0.000 0.775 448 G HN 0.339 nan 8.290 nan 0.000 0.548 449 S N -0.227 115.448 115.700 -0.041 0.000 2.593 449 S HA 0.334 4.796 4.470 -0.013 0.000 0.217 449 S C 1.826 176.418 174.600 -0.013 0.000 0.966 449 S CA 0.729 58.901 58.200 -0.047 0.000 0.914 449 S CB 0.068 63.219 63.200 -0.082 0.000 0.776 449 S HN 1.078 nan 8.310 nan 0.000 0.523 450 G N 1.338 110.139 108.800 0.003 0.000 2.157 450 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.248 450 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.248 450 G C 0.169 175.039 174.900 -0.049 0.000 0.979 450 G CA 0.223 45.328 45.100 0.009 0.000 0.650 450 G HN 0.501 nan 8.290 nan 0.000 0.529 451 S N -0.213 115.454 115.700 -0.055 0.000 2.617 451 S HA 0.620 5.082 4.470 -0.013 0.000 0.269 451 S C 0.691 175.041 174.600 -0.417 0.000 1.292 451 S CA 0.175 58.281 58.200 -0.156 0.000 1.010 451 S CB 1.750 64.992 63.200 0.071 0.000 0.944 451 S HN 1.332 nan 8.310 nan 0.000 0.536 452 G N 1.284 109.702 108.800 -0.636 0.000 2.370 452 G HA2 0.583 4.535 3.960 -0.013 0.000 0.317 452 G HA3 0.583 4.535 3.960 -0.013 0.000 0.317 452 G C -0.929 173.779 174.900 -0.319 0.000 1.162 452 G CA -0.554 43.995 45.100 -0.920 0.000 0.922 452 G HN 0.563 nan 8.290 nan 0.000 0.454 453 L N 2.772 123.848 121.223 -0.245 0.000 2.307 453 L HA 0.506 4.838 4.340 -0.013 0.000 0.284 453 L C -0.257 176.725 176.870 0.187 0.000 1.023 453 L CA -0.790 54.031 54.840 -0.032 0.000 0.810 453 L CB 2.163 44.148 42.059 -0.123 0.000 1.231 453 L HN 0.346 nan 8.230 nan 0.000 0.423 454 I N 4.697 125.403 120.570 0.227 0.000 2.330 454 I HA 0.332 4.494 4.170 -0.013 0.000 0.286 454 I C -0.332 175.922 176.117 0.229 0.000 1.025 454 I CA -0.176 61.274 61.300 0.250 0.000 1.197 454 I CB 1.249 39.362 38.000 0.188 0.000 1.358 454 I HN 0.421 nan 8.210 nan 0.000 0.467 455 I N 8.840 129.563 120.570 0.254 0.000 2.328 455 I HA 0.252 4.414 4.170 -0.013 0.000 0.287 455 I C -1.606 174.620 176.117 0.183 0.000 1.012 455 I CA -1.664 59.812 61.300 0.293 0.000 1.195 455 I CB 1.434 39.691 38.000 0.428 0.000 1.350 455 I HN 0.339 nan 8.210 nan 0.000 0.464 456 P HA -0.057 nan 4.420 nan 0.000 0.222 456 P C -0.333 176.988 177.300 0.034 0.000 1.147 456 P CA 1.261 64.388 63.100 0.045 0.000 0.790 456 P CB 0.206 31.906 31.700 0.000 0.000 0.780 457 N N -1.133 117.612 118.700 0.076 0.000 2.277 457 N HA 0.175 4.907 4.740 -0.013 0.000 0.286 457 N C -0.567 175.041 175.510 0.163 0.000 1.140 457 N CA -0.590 52.502 53.050 0.070 0.000 0.799 457 N CB 1.594 40.087 38.487 0.010 0.000 1.596 457 N HN -0.033 nan 8.380 nan 0.000 0.473 458 Q N 0.293 120.078 119.800 -0.026 0.000 2.417 458 Q HA 0.217 4.549 4.340 -0.013 0.000 0.241 458 Q C -0.444 175.532 176.000 -0.040 0.000 1.008 458 Q CA -0.125 55.501 55.803 -0.294 0.000 0.901 458 Q CB 0.958 29.477 28.738 -0.365 0.000 1.259 458 Q HN 0.508 nan 8.270 nan 0.000 0.489 459 W N -0.227 121.120 121.300 0.078 0.000 2.415 459 W HA 0.438 5.090 4.660 -0.014 0.000 0.355 459 W C -0.224 176.324 176.519 0.048 0.000 1.161 459 W CA -1.081 56.299 57.345 0.059 0.000 1.315 459 W CB 0.347 29.718 29.460 -0.148 0.000 1.261 459 W HN 0.277 nan 8.180 nan 0.000 0.636 460 E N 1.324 121.704 120.200 0.300 0.000 2.404 460 E HA -0.074 4.268 4.350 -0.013 0.000 0.261 460 E C 1.012 177.751 176.600 0.232 0.000 1.074 460 E CA 0.109 56.619 56.400 0.184 0.000 0.917 460 E CB 0.466 30.253 29.700 0.145 0.000 0.965 460 E HN 0.482 nan 8.360 nan 0.000 0.433 461 D N 1.351 121.834 120.400 0.138 0.000 2.149 461 D HA -0.174 4.458 4.640 -0.013 0.000 0.198 461 D C 0.943 177.326 176.300 0.139 0.000 0.990 461 D CA 1.172 55.254 54.000 0.137 0.000 0.839 461 D CB 0.018 40.865 40.800 0.078 0.000 0.948 461 D HN 0.532 nan 8.370 nan 0.000 0.460 462 D N 0.629 121.095 120.400 0.111 0.000 2.392 462 D HA -0.120 4.513 4.640 -0.013 0.000 0.228 462 D C 0.975 177.323 176.300 0.079 0.000 1.003 462 D CA 0.502 54.552 54.000 0.083 0.000 0.917 462 D CB -0.122 40.717 40.800 0.064 0.000 0.890 462 D HN 0.224 nan 8.370 nan 0.000 0.532 463 K N 0.016 120.487 120.400 0.119 0.000 2.413 463 K HA 0.068 4.380 4.320 -0.013 0.000 0.204 463 K C 0.792 177.382 176.600 -0.015 0.000 1.041 463 K CA -0.322 55.991 56.287 0.044 0.000 1.082 463 K CB 0.894 33.417 32.500 0.037 0.000 0.871 463 K HN -0.086 nan 8.250 nan 0.000 0.535 464 D N 1.284 121.765 120.400 0.135 0.000 2.117 464 D HA -0.148 4.485 4.640 -0.013 0.000 0.197 464 D C 1.836 178.145 176.300 0.015 0.000 0.987 464 D CA 1.685 55.789 54.000 0.173 0.000 0.829 464 D CB 0.041 40.979 40.800 0.231 0.000 0.961 464 D HN 0.184 nan 8.370 nan 0.000 0.460 465 S N 0.181 115.888 115.700 0.011 0.000 2.465 465 S HA -0.111 4.351 4.470 -0.013 0.000 0.241 465 S C 2.095 176.658 174.600 -0.061 0.000 1.000 465 S CA 0.660 58.853 58.200 -0.010 0.000 0.964 465 S CB -0.444 62.758 63.200 0.004 0.000 0.763 465 S HN 0.076 nan 8.310 nan 0.000 0.512 466 V N 0.788 120.627 119.914 -0.125 0.000 2.788 466 V HA 0.127 4.239 4.120 -0.013 0.000 0.251 466 V C 0.856 176.808 176.094 -0.235 0.000 1.068 466 V CA 0.561 62.758 62.300 -0.172 0.000 1.090 466 V CB -0.317 31.381 31.823 -0.209 0.000 0.710 466 V HN 0.451 nan 8.190 nan 0.000 0.467 467 V N 0.750 120.470 119.914 -0.323 0.000 2.417 467 V HA 0.685 4.797 4.120 -0.013 0.000 0.291 467 V C 0.747 176.760 176.094 -0.136 0.000 1.024 467 V CA -0.543 61.555 62.300 -0.337 0.000 0.861 467 V CB 0.898 32.284 31.823 -0.728 0.000 0.985 467 V HN 0.323 nan 8.190 nan 0.000 0.436 468 G N 3.284 112.031 108.800 -0.088 0.000 2.544 468 G HA2 0.239 4.191 3.960 -0.013 0.000 0.242 468 G HA3 0.239 4.191 3.960 -0.013 0.000 0.242 468 G C 0.701 175.606 174.900 0.008 0.000 1.247 468 G CA -0.422 44.663 45.100 -0.026 0.000 0.840 468 G HN 0.691 nan 8.290 nan 0.000 0.578 469 K N 0.328 120.745 120.400 0.027 0.000 2.305 469 K HA -0.005 4.307 4.320 -0.013 0.000 0.199 469 K C 1.217 177.815 176.600 -0.004 0.000 1.047 469 K CA 0.019 56.327 56.287 0.035 0.000 0.976 469 K CB -0.031 32.495 32.500 0.044 0.000 0.765 469 K HN 0.527 nan 8.250 nan 0.000 0.474 470 Q N 2.358 122.162 119.800 0.006 0.000 2.264 470 Q HA -0.086 4.246 4.340 -0.013 0.000 0.296 470 Q C -0.525 175.467 176.000 -0.014 0.000 1.103 470 Q CA 0.516 56.326 55.803 0.012 0.000 0.967 470 Q CB -0.323 28.436 28.738 0.034 0.000 1.090 470 Q HN 0.165 nan 8.270 nan 0.000 0.379 471 N N 1.473 120.133 118.700 -0.067 0.000 2.725 471 N HA -0.166 4.566 4.740 -0.013 0.000 0.249 471 N C -1.559 173.702 175.510 -0.416 0.000 1.103 471 N CA 0.992 53.949 53.050 -0.156 0.000 0.707 471 N CB -1.464 37.161 38.487 0.231 0.000 1.043 471 N HN 0.265 nan 8.380 nan 0.000 0.553 472 V N 1.288 120.907 119.914 -0.491 0.000 2.357 472 V HA 0.409 4.521 4.120 -0.013 0.000 0.284 472 V C -0.202 175.630 176.094 -0.436 0.000 1.018 472 V CA -0.591 61.551 62.300 -0.262 0.000 0.841 472 V CB 0.670 32.501 31.823 0.012 0.000 0.991 472 V HN 0.115 nan 8.190 nan 0.000 0.437 473 Y N 4.555 124.911 120.300 0.093 0.000 2.364 473 Y HA 0.613 5.155 4.550 -0.014 0.000 0.340 473 Y C -0.164 175.708 175.900 -0.048 0.000 0.975 473 Y CA -0.945 57.151 58.100 -0.006 0.000 1.089 473 Y CB 1.856 40.257 38.460 -0.098 0.000 1.192 473 Y HN 0.509 nan 8.280 nan 0.000 0.454 474 L N 5.043 126.299 121.223 0.055 0.000 2.276 474 L HA 0.478 4.810 4.340 -0.013 0.000 0.286 474 L C -1.134 175.703 176.870 -0.056 0.000 1.061 474 L CA -0.605 54.223 54.840 -0.021 0.000 0.807 474 L CB 0.708 42.738 42.059 -0.049 0.000 1.177 474 L HN 0.636 nan 8.230 nan 0.000 0.429 475 L N 5.657 126.851 121.223 -0.048 0.000 2.265 475 L HA 0.640 4.972 4.340 -0.013 0.000 0.289 475 L C -0.891 175.950 176.870 -0.048 0.000 1.033 475 L CA 0.516 55.321 54.840 -0.057 0.000 0.814 475 L CB 0.737 42.781 42.059 -0.024 0.000 1.203 475 L HN 0.856 nan 8.230 nan 0.000 0.423 476 D N 0.724 121.094 120.400 -0.050 0.000 2.738 476 D HA 0.303 4.935 4.640 -0.013 0.000 0.308 476 D C 0.473 176.753 176.300 -0.034 0.000 1.311 476 D CA 0.412 54.387 54.000 -0.042 0.000 0.799 476 D CB 1.365 42.137 40.800 -0.047 0.000 1.332 476 D HN 0.495 nan 8.370 nan 0.000 0.441 477 T N -1.884 112.652 114.554 -0.030 0.000 3.051 477 T HA 0.172 4.514 4.350 -0.013 0.000 0.255 477 T C 1.065 175.755 174.700 -0.016 0.000 1.085 477 T CA 0.498 62.584 62.100 -0.022 0.000 1.109 477 T CB -0.364 68.490 68.868 -0.023 0.000 0.921 477 T HN 0.388 nan 8.240 nan 0.000 0.488 478 S N 2.247 117.936 115.700 -0.019 0.000 2.576 478 S HA 0.170 4.632 4.470 -0.013 0.000 0.272 478 S C 1.482 176.078 174.600 -0.007 0.000 1.352 478 S CA -0.100 58.092 58.200 -0.013 0.000 1.021 478 S CB 0.956 64.147 63.200 -0.016 0.000 0.887 478 S HN 0.499 nan 8.310 nan 0.000 0.542 479 S N 0.385 116.085 115.700 0.000 0.000 2.555 479 S HA -0.059 4.403 4.470 -0.013 0.000 0.230 479 S C 1.563 176.170 174.600 0.012 0.000 0.978 479 S CA 0.467 58.672 58.200 0.008 0.000 0.934 479 S CB -0.872 62.335 63.200 0.012 0.000 0.766 479 S HN 1.010 nan 8.310 nan 0.000 0.533 480 S N 1.048 116.751 115.700 0.006 0.000 2.524 480 S HA 0.512 4.974 4.470 -0.013 0.000 0.216 480 S C 0.881 175.485 174.600 0.008 0.000 0.987 480 S CA 0.002 58.209 58.200 0.011 0.000 0.909 480 S CB -0.463 62.740 63.200 0.005 0.000 0.781 480 S HN 0.729 nan 8.310 nan 0.000 0.521 481 A N 2.043 124.858 122.820 -0.007 0.000 2.498 481 A HA 0.234 4.546 4.320 -0.013 0.000 0.239 481 A C 0.915 178.486 177.584 -0.022 0.000 1.068 481 A CA -0.010 52.013 52.037 -0.024 0.000 0.766 481 A CB 0.080 19.056 19.000 -0.040 0.000 1.003 481 A HN 0.393 nan 8.150 nan 0.000 0.497 482 D N 0.904 121.279 120.400 -0.042 0.000 2.162 482 D HA 0.015 4.647 4.640 -0.013 0.000 0.203 482 D C 0.189 176.314 176.300 -0.292 0.000 0.967 482 D CA 1.378 55.340 54.000 -0.063 0.000 0.840 482 D CB 0.128 40.950 40.800 0.037 0.000 0.972 482 D HN 0.567 nan 8.370 nan 0.000 0.482 483 I N 1.651 122.008 120.570 -0.356 0.000 2.405 483 I HA 0.148 4.310 4.170 -0.013 0.000 0.280 483 I C -0.139 175.894 176.117 -0.140 0.000 1.027 483 I CA -0.426 60.652 61.300 -0.370 0.000 1.161 483 I CB 1.561 39.273 38.000 -0.481 0.000 1.300 483 I HN -0.242 nan 8.210 nan 0.000 0.463 484 Q N 6.449 126.211 119.800 -0.064 0.000 2.296 484 Q HA 0.500 4.832 4.340 -0.013 0.000 0.257 484 Q C -1.043 174.960 176.000 0.005 0.000 0.942 484 Q CA -0.594 55.196 55.803 -0.023 0.000 0.939 484 Q CB 1.388 30.125 28.738 -0.002 0.000 1.198 484 Q HN 0.624 nan 8.270 nan 0.000 0.429 485 L N 3.209 124.431 121.223 -0.002 0.000 2.399 485 L HA 0.139 4.471 4.340 -0.013 0.000 0.266 485 L C 1.363 178.235 176.870 0.003 0.000 1.114 485 L CA -0.609 54.236 54.840 0.008 0.000 0.804 485 L CB 0.897 42.940 42.059 -0.026 0.000 1.146 485 L HN 0.717 nan 8.230 nan 0.000 0.451 486 E N 0.613 120.820 120.200 0.011 0.000 2.046 486 E HA -0.055 4.287 4.350 -0.013 0.000 0.190 486 E C 0.641 177.227 176.600 -0.022 0.000 0.982 486 E CA 0.739 57.144 56.400 0.007 0.000 0.800 486 E CB 0.205 29.923 29.700 0.031 0.000 0.756 486 E HN 0.560 nan 8.360 nan 0.000 0.449 487 S N -1.700 113.966 115.700 -0.057 0.000 2.726 487 S HA 0.568 5.030 4.470 -0.013 0.000 0.308 487 S C 0.379 174.937 174.600 -0.069 0.000 1.115 487 S CA 0.011 58.174 58.200 -0.061 0.000 0.965 487 S CB 1.817 64.972 63.200 -0.076 0.000 1.145 487 S HN 0.053 nan 8.310 nan 0.000 0.532 488 A N 0.615 123.401 122.820 -0.057 0.000 2.169 488 A HA 0.225 4.537 4.320 -0.013 0.000 0.210 488 A C 0.579 178.127 177.584 -0.060 0.000 1.168 488 A CA 0.880 52.886 52.037 -0.052 0.000 0.813 488 A CB -0.454 18.523 19.000 -0.038 0.000 0.861 488 A HN 0.868 nan 8.150 nan 0.000 0.481 489 D N -0.205 120.156 120.400 -0.067 0.000 2.755 489 D HA 0.154 4.786 4.640 -0.013 0.000 0.257 489 D C -0.248 175.997 176.300 -0.092 0.000 1.291 489 D CA -0.402 53.559 54.000 -0.065 0.000 0.836 489 D CB -0.030 40.741 40.800 -0.048 0.000 1.059 489 D HN 0.146 nan 8.370 nan 0.000 0.486 490 E N 1.382 121.498 120.200 -0.141 0.000 2.418 490 E HA 0.136 4.478 4.350 -0.013 0.000 0.261 490 E C -2.066 174.447 176.600 -0.145 0.000 1.070 490 E CA -1.363 54.897 56.400 -0.234 0.000 0.931 490 E CB 0.169 29.606 29.700 -0.438 0.000 0.954 490 E HN 0.201 nan 8.360 nan 0.000 0.439 491 P HA 0.087 nan 4.420 nan 0.000 0.271 491 P C 0.887 178.190 177.300 0.004 0.000 1.218 491 P CA -0.004 63.081 63.100 -0.026 0.000 0.780 491 P CB 0.520 32.231 31.700 0.018 0.000 0.901 492 I N 1.124 121.694 120.570 0.000 0.000 2.151 492 I HA -0.344 3.818 4.170 -0.013 0.000 0.243 492 I C 2.236 178.375 176.117 0.036 0.000 1.080 492 I CA 2.318 63.621 61.300 0.006 0.000 1.339 492 I CB -0.698 37.294 38.000 -0.014 0.000 1.039 492 I HN 0.435 nan 8.210 nan 0.000 0.409 493 S N -0.271 115.453 115.700 0.041 0.000 2.370 493 S HA -0.351 4.111 4.470 -0.013 0.000 0.226 493 S C 1.950 176.612 174.600 0.102 0.000 1.033 493 S CA 1.826 60.056 58.200 0.050 0.000 1.011 493 S CB -1.066 62.156 63.200 0.036 0.000 0.852 493 S HN 0.652 nan 8.310 nan 0.000 0.457 494 H N 1.371 120.443 119.070 0.004 0.000 2.353 494 H HA 0.042 4.590 4.556 -0.013 0.000 0.300 494 H C 1.974 177.314 175.328 0.020 0.000 1.090 494 H CA 1.764 57.819 56.048 0.012 0.000 1.327 494 H CB -0.238 29.527 29.762 0.007 0.000 1.383 494 H HN 0.418 nan 8.280 nan 0.000 0.508 495 I N -0.009 120.717 120.570 0.260 0.000 2.179 495 I HA -0.253 3.909 4.170 -0.013 0.000 0.242 495 I C 2.383 178.578 176.117 0.131 0.000 1.088 495 I CA 0.963 62.368 61.300 0.175 0.000 1.357 495 I CB -0.242 37.797 38.000 0.065 0.000 1.051 495 I HN 0.203 nan 8.210 nan 0.000 0.409 496 V N 0.675 120.644 119.914 0.092 0.000 2.324 496 V HA -0.362 3.750 4.120 -0.013 0.000 0.250 496 V C 2.520 178.701 176.094 0.145 0.000 1.060 496 V CA 2.286 64.637 62.300 0.084 0.000 1.042 496 V CB -0.752 31.085 31.823 0.024 0.000 0.650 496 V HN 0.540 nan 8.190 nan 0.000 0.450 497 Q N -0.235 119.634 119.800 0.115 0.000 2.079 497 Q HA -0.251 4.081 4.340 -0.013 0.000 0.200 497 Q C 2.353 178.425 176.000 0.121 0.000 0.974 497 Q CA 1.818 57.686 55.803 0.109 0.000 0.840 497 Q CB -0.069 28.689 28.738 0.033 0.000 0.898 497 Q HN 0.591 nan 8.270 nan 0.000 0.430 498 K N -0.556 119.908 120.400 0.107 0.000 2.032 498 K HA -0.155 4.158 4.320 -0.013 0.000 0.209 498 K C 1.990 178.688 176.600 0.164 0.000 1.048 498 K CA 1.632 57.988 56.287 0.114 0.000 0.927 498 K CB -0.038 32.540 32.500 0.130 0.000 0.712 498 K HN 0.081 nan 8.250 nan 0.000 0.441 499 V N 0.331 120.353 119.914 0.180 0.000 2.261 499 V HA -0.246 3.866 4.120 -0.013 0.000 0.246 499 V C 2.219 178.519 176.094 0.343 0.000 1.047 499 V CA 1.598 64.035 62.300 0.229 0.000 1.015 499 V CB -0.318 31.662 31.823 0.262 0.000 0.642 499 V HN 0.136 nan 8.190 nan 0.000 0.446 500 V N -0.068 120.101 119.914 0.425 0.000 2.252 500 V HA -0.303 3.809 4.120 -0.013 0.000 0.249 500 V C 2.315 178.625 176.094 0.360 0.000 1.056 500 V CA 2.326 64.953 62.300 0.546 0.000 1.022 500 V CB -0.553 31.574 31.823 0.507 0.000 0.641 500 V HN 0.460 nan 8.190 nan 0.000 0.445 501 L N -1.409 119.952 121.223 0.231 0.000 2.201 501 L HA -0.169 4.163 4.340 -0.013 0.000 0.212 501 L C 2.312 179.241 176.870 0.098 0.000 1.105 501 L CA 1.536 56.460 54.840 0.140 0.000 0.775 501 L CB -0.576 41.535 42.059 0.088 0.000 0.913 501 L HN 0.399 nan 8.230 nan 0.000 0.440 502 F N 0.803 120.746 119.950 -0.012 0.000 2.084 502 F HA -0.186 4.333 4.527 -0.012 0.000 0.296 502 F C 2.209 177.899 175.800 -0.183 0.000 1.111 502 F CA 1.462 59.401 58.000 -0.101 0.000 1.224 502 F CB -0.122 38.796 39.000 -0.138 0.000 0.991 502 F HN -0.156 nan 8.300 nan 0.000 0.471 503 L N 0.182 121.351 121.223 -0.090 0.000 2.046 503 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 503 L C 2.639 179.313 176.870 -0.327 0.000 1.077 503 L CA 1.638 56.228 54.840 -0.417 0.000 0.747 503 L CB -0.855 40.711 42.059 -0.821 0.000 0.896 503 L HN 0.240 nan 8.230 nan 0.000 0.432 504 E N 0.541 120.686 120.200 -0.093 0.000 2.058 504 E HA -0.300 4.042 4.350 -0.013 0.000 0.194 504 E C 1.639 178.182 176.600 -0.095 0.000 0.997 504 E CA 1.935 58.351 56.400 0.027 0.000 0.801 504 E CB -0.050 29.769 29.700 0.199 0.000 0.746 504 E HN 0.431 nan 8.360 nan 0.000 0.450 505 D N 0.031 120.337 120.400 -0.158 0.000 2.263 505 D HA -0.105 4.527 4.640 -0.013 0.000 0.208 505 D C 1.181 177.307 176.300 -0.290 0.000 0.971 505 D CA 0.803 54.679 54.000 -0.207 0.000 0.867 505 D CB -0.072 40.587 40.800 -0.235 0.000 0.929 505 D HN 0.063 nan 8.370 nan 0.000 0.492 506 N N -0.913 117.559 118.700 -0.379 0.000 2.268 506 N HA 0.126 4.858 4.740 -0.013 0.000 0.204 506 N C 1.043 176.319 175.510 -0.389 0.000 1.124 506 N CA 0.679 53.508 53.050 -0.369 0.000 0.838 506 N CB 1.098 39.337 38.487 -0.413 0.000 0.994 506 N HN 0.307 nan 8.380 nan 0.000 0.489 507 G N 0.849 109.463 108.800 -0.310 0.000 2.184 507 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.264 507 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.264 507 G C 0.711 175.391 174.900 -0.367 0.000 0.975 507 G CA 0.145 45.050 45.100 -0.325 0.000 0.642 507 G HN 0.362 nan 8.290 nan 0.000 0.536 508 F N -0.123 119.622 119.950 -0.342 0.000 2.293 508 F HA 0.343 4.863 4.527 -0.012 0.000 0.300 508 F C 1.367 177.006 175.800 -0.269 0.000 1.086 508 F CA 0.839 58.627 58.000 -0.355 0.000 1.375 508 F CB -0.029 38.588 39.000 -0.637 0.000 1.045 508 F HN 0.202 nan 8.300 nan 0.000 0.516 509 F N -0.484 119.434 119.950 -0.054 0.000 2.482 509 F HA 0.561 5.081 4.527 -0.013 0.000 0.331 509 F C -0.383 175.112 175.800 -0.508 0.000 1.115 509 F CA -1.327 56.471 58.000 -0.336 0.000 0.955 509 F CB 1.596 40.331 39.000 -0.443 0.000 1.136 509 F HN -0.576 nan 8.300 nan 0.000 0.452 510 V N 4.237 123.884 119.914 -0.446 0.000 2.540 510 V HA 0.477 4.589 4.120 -0.013 0.000 0.302 510 V C -0.644 175.088 176.094 -0.603 0.000 1.035 510 V CA -0.808 61.271 62.300 -0.368 0.000 0.873 510 V CB 1.912 33.637 31.823 -0.162 0.000 0.992 510 V HN 0.581 nan 8.190 nan 0.000 0.428 511 F N 0.000 119.942 119.950 -0.013 0.000 2.286 511 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 511 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 511 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574