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 3m7b_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPFPLPTGYF GIPLGLAALS LAWFHLENLF PAARMVSDVL GIVASAVWIL DATA SEQUENCE FILMYAYKLR YYFEEVRAEY HSPVRFSFIA LIPITTMLVG DILYRWNPLI DATA SEQUENCE AEVLIWIGTI GQLLFSTLRV SELWQGGVFE QKSTHPSFYL PAVAANFTSA DATA SEQUENCE SSLALLGYHD LGYLFFGAGM IAWIIFEPVL LQHLRISSLE PQFRATMGIV DATA SEQUENCE LAPAFVCVSA YLSINHGEVD TLAKILWGYG FLQLFFLLRL FPWIVEKGLN DATA SEQUENCE IGLWAFSFGL ASMANSATAF YHGNVLQGVS IFAFVFSNVM IGLLVLMTIY DATA SEQUENCE KLTKGQFFL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.680 176.600 0.134 0.000 0.988 5 K CA 0.000 56.327 56.287 0.066 0.000 0.838 5 K CB 0.000 32.535 32.500 0.058 0.000 1.064 6 P HA 0.239 nan 4.420 nan 0.000 0.269 6 P C -0.956 176.505 177.300 0.268 0.000 1.209 6 P CA -0.093 63.074 63.100 0.111 0.000 0.776 6 P CB 0.214 32.037 31.700 0.206 0.000 0.876 7 F N -0.754 119.178 119.950 -0.030 0.000 2.668 7 F HA 0.679 5.205 4.527 -0.001 0.000 0.309 7 F C -3.087 172.425 175.800 -0.481 0.000 1.117 7 F CA -2.873 55.022 58.000 -0.176 0.000 0.951 7 F CB 1.014 39.914 39.000 -0.167 0.000 1.323 7 F HN 0.079 nan 8.300 nan 0.000 0.451 8 P HA 0.260 nan 4.420 nan 0.000 0.293 8 P C -0.848 176.309 177.300 -0.239 0.000 1.313 8 P CA -0.165 62.460 63.100 -0.793 0.000 0.787 8 P CB 1.826 33.033 31.700 -0.822 0.000 0.910 9 L N 7.153 128.213 121.223 -0.272 0.000 2.534 9 L HA 0.212 4.551 4.340 -0.002 0.000 0.271 9 L C -2.348 174.573 176.870 0.086 0.000 1.178 9 L CA -1.322 53.498 54.840 -0.035 0.000 0.907 9 L CB -0.647 41.343 42.059 -0.114 0.000 1.164 9 L HN 0.248 nan 8.230 nan 0.000 0.482 10 P HA 0.153 nan 4.420 nan 0.000 0.271 10 P C 0.422 177.849 177.300 0.210 0.000 1.226 10 P CA -0.081 63.124 63.100 0.174 0.000 0.765 10 P CB 0.719 32.542 31.700 0.206 0.000 0.835 11 T N 1.975 116.652 114.554 0.205 0.000 2.833 11 T HA -0.115 4.234 4.350 -0.002 0.000 0.269 11 T C 2.055 176.897 174.700 0.237 0.000 1.054 11 T CA 1.796 64.080 62.100 0.306 0.000 1.135 11 T CB -0.742 68.301 68.868 0.293 0.000 0.869 11 T HN 0.601 nan 8.240 nan 0.000 0.466 12 G N -0.130 108.658 108.800 -0.020 0.000 2.479 12 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 12 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 12 G C 1.096 175.947 174.900 -0.081 0.000 1.115 12 G CA 0.294 45.317 45.100 -0.128 0.000 0.757 12 G HN 0.507 nan 8.290 nan 0.000 0.560 13 Y N -0.445 119.793 120.300 -0.104 0.000 2.403 13 Y HA -0.025 4.524 4.550 -0.002 0.000 0.291 13 Y C 2.174 178.053 175.900 -0.035 0.000 1.143 13 Y CA 0.615 58.577 58.100 -0.230 0.000 1.257 13 Y CB -0.262 37.825 38.460 -0.621 0.000 0.984 13 Y HN 0.222 nan 8.280 nan 0.000 0.550 14 F N -0.777 119.275 119.950 0.169 0.000 2.408 14 F HA -0.137 4.389 4.527 -0.001 0.000 0.300 14 F C 2.365 178.250 175.800 0.141 0.000 1.090 14 F CA 1.112 59.262 58.000 0.250 0.000 1.427 14 F CB -0.723 38.369 39.000 0.153 0.000 1.070 14 F HN 0.019 nan 8.300 nan 0.000 0.549 15 G N 0.192 109.125 108.800 0.221 0.000 2.448 15 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 15 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 15 G C 1.721 176.649 174.900 0.048 0.000 1.127 15 G CA 0.736 45.929 45.100 0.154 0.000 0.766 15 G HN 0.364 nan 8.290 nan 0.000 0.552 16 I N 1.596 122.067 120.570 -0.165 0.000 2.133 16 I HA -0.090 4.080 4.170 -0.002 0.000 0.238 16 I C 0.099 176.032 176.117 -0.307 0.000 1.074 16 I CA 1.055 61.961 61.300 -0.658 0.000 1.342 16 I CB -0.945 36.629 38.000 -0.711 0.000 1.053 16 I HN 0.113 nan 8.210 nan 0.000 0.404 17 P HA -0.173 nan 4.420 nan 0.000 0.220 17 P C 2.032 179.346 177.300 0.024 0.000 1.148 17 P CA 1.427 64.513 63.100 -0.023 0.000 0.803 17 P CB -0.003 31.735 31.700 0.063 0.000 0.782 18 L N -0.058 121.190 121.223 0.040 0.000 1.989 18 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 18 L C 2.576 179.432 176.870 -0.024 0.000 1.071 18 L CA 2.312 57.117 54.840 -0.057 0.000 0.749 18 L CB -1.288 40.692 42.059 -0.132 0.000 0.890 18 L HN 0.004 nan 8.230 nan 0.000 0.431 19 G N -0.402 108.470 108.800 0.119 0.000 2.418 19 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 19 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 19 G C 1.541 176.595 174.900 0.256 0.000 1.158 19 G CA 0.852 46.121 45.100 0.281 0.000 0.771 19 G HN 0.365 nan 8.290 nan 0.000 0.545 20 L N 0.589 121.944 121.223 0.220 0.000 2.083 20 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 20 L C 3.399 180.333 176.870 0.107 0.000 1.083 20 L CA 0.973 55.915 54.840 0.169 0.000 0.752 20 L CB -0.401 41.722 42.059 0.107 0.000 0.899 20 L HN 0.312 nan 8.230 nan 0.000 0.433 21 A N 0.127 122.981 122.820 0.057 0.000 1.873 21 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 21 A C 2.551 180.162 177.584 0.046 0.000 1.186 21 A CA 1.635 53.682 52.037 0.016 0.000 0.616 21 A CB -0.745 18.225 19.000 -0.051 0.000 0.823 21 A HN 0.377 nan 8.150 nan 0.000 0.442 22 A N -0.695 122.170 122.820 0.075 0.000 1.940 22 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 22 A C 2.123 179.810 177.584 0.172 0.000 1.176 22 A CA 1.811 53.934 52.037 0.143 0.000 0.631 22 A CB -0.564 18.578 19.000 0.236 0.000 0.814 22 A HN 0.617 nan 8.150 nan 0.000 0.446 23 L N -0.363 120.970 121.223 0.184 0.000 2.109 23 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 23 L C 2.627 179.684 176.870 0.311 0.000 1.086 23 L CA 2.258 57.238 54.840 0.234 0.000 0.760 23 L CB -0.674 41.518 42.059 0.222 0.000 0.910 23 L HN 0.376 nan 8.230 nan 0.000 0.437 24 S N -0.807 115.015 115.700 0.204 0.000 2.370 24 S HA -0.203 4.266 4.470 -0.002 0.000 0.226 24 S C 2.040 176.753 174.600 0.190 0.000 1.033 24 S CA 1.777 60.085 58.200 0.181 0.000 1.011 24 S CB -0.381 62.863 63.200 0.073 0.000 0.852 24 S HN 0.495 nan 8.310 nan 0.000 0.457 25 L N 0.946 122.228 121.223 0.099 0.000 2.093 25 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 25 L C 2.980 179.888 176.870 0.064 0.000 1.085 25 L CA 1.040 55.877 54.840 -0.005 0.000 0.755 25 L CB -0.741 41.306 42.059 -0.020 0.000 0.904 25 L HN 0.420 nan 8.230 nan 0.000 0.435 26 A N -0.284 122.668 122.820 0.220 0.000 1.883 26 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 26 A C 1.916 179.679 177.584 0.299 0.000 1.186 26 A CA 1.700 53.908 52.037 0.284 0.000 0.624 26 A CB -1.021 18.114 19.000 0.225 0.000 0.822 26 A HN 0.505 nan 8.150 nan 0.000 0.444 27 W N -1.559 119.897 121.300 0.260 0.000 2.402 27 W HA -0.053 4.606 4.660 -0.002 0.000 0.286 27 W C 1.961 178.571 176.519 0.151 0.000 1.221 27 W CA 0.940 58.440 57.345 0.259 0.000 1.257 27 W CB -0.552 29.038 29.460 0.216 0.000 1.120 27 W HN 0.422 nan 8.180 nan 0.000 0.551 28 F N 0.265 120.301 119.950 0.143 0.000 2.161 28 F HA -0.263 4.263 4.527 -0.002 0.000 0.300 28 F C 2.055 177.830 175.800 -0.041 0.000 1.089 28 F CA 2.131 60.106 58.000 -0.041 0.000 1.282 28 F CB -0.706 38.147 39.000 -0.245 0.000 1.010 28 F HN -0.021 nan 8.300 nan 0.000 0.485 29 H N -0.851 118.312 119.070 0.155 0.000 2.556 29 H HA 0.105 4.660 4.556 -0.001 0.000 0.268 29 H C 1.706 177.002 175.328 -0.053 0.000 0.996 29 H CA 0.249 56.308 56.048 0.017 0.000 1.157 29 H CB 0.033 29.843 29.762 0.080 0.000 1.355 29 H HN 0.301 nan 8.280 nan 0.000 0.597 30 L N -0.143 121.112 121.223 0.053 0.000 2.585 30 L HA 0.023 4.362 4.340 -0.002 0.000 0.226 30 L C 1.689 178.567 176.870 0.014 0.000 1.113 30 L CA 0.212 55.056 54.840 0.006 0.000 0.876 30 L CB 0.159 42.177 42.059 -0.069 0.000 1.072 30 L HN 0.321 nan 8.230 nan 0.000 0.468 31 E N 0.596 120.762 120.200 -0.057 0.000 2.130 31 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 31 E C 1.264 177.809 176.600 -0.091 0.000 0.998 31 E CA 1.190 57.535 56.400 -0.092 0.000 0.806 31 E CB -0.008 29.522 29.700 -0.284 0.000 0.738 31 E HN 0.429 nan 8.360 nan 0.000 0.459 32 N N -0.049 118.585 118.700 -0.111 0.000 2.494 32 N HA -0.020 4.719 4.740 -0.002 0.000 0.182 32 N C 1.433 176.869 175.510 -0.123 0.000 1.076 32 N CA 0.572 53.569 53.050 -0.089 0.000 0.908 32 N CB 0.257 38.711 38.487 -0.056 0.000 0.967 32 N HN 0.189 nan 8.380 nan 0.000 0.449 33 L N -1.873 119.220 121.223 -0.215 0.000 2.467 33 L HA 0.262 4.601 4.340 -0.002 0.000 0.213 33 L C -0.536 175.753 176.870 -0.969 0.000 1.053 33 L CA 0.404 54.888 54.840 -0.594 0.000 0.847 33 L CB 0.341 42.000 42.059 -0.666 0.000 1.075 33 L HN -0.115 nan 8.230 nan 0.000 0.479 34 F N -0.716 119.224 119.950 -0.017 0.000 2.902 34 F HA 0.355 4.883 4.527 0.001 0.000 0.368 34 F C -2.020 173.792 175.800 0.020 0.000 1.202 34 F CA -2.012 55.986 58.000 -0.004 0.000 1.109 34 F CB 0.749 39.733 39.000 -0.026 0.000 1.418 34 F HN -0.292 nan 8.300 nan 0.000 0.527 35 P HA -0.197 nan 4.420 nan 0.000 0.218 35 P C 1.581 178.952 177.300 0.119 0.000 1.148 35 P CA 1.587 64.741 63.100 0.091 0.000 0.822 35 P CB 0.305 32.041 31.700 0.060 0.000 0.784 36 A N 0.024 122.935 122.820 0.153 0.000 2.125 36 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 36 A C 2.230 179.919 177.584 0.175 0.000 1.156 36 A CA 1.662 53.782 52.037 0.138 0.000 0.671 36 A CB -1.427 17.650 19.000 0.129 0.000 0.794 36 A HN 0.209 nan 8.150 nan 0.000 0.459 37 A N -0.107 122.874 122.820 0.269 0.000 2.070 37 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 37 A C 2.092 179.838 177.584 0.269 0.000 1.159 37 A CA 1.894 54.184 52.037 0.422 0.000 0.656 37 A CB -0.411 18.884 19.000 0.493 0.000 0.800 37 A HN 0.459 nan 8.150 nan 0.000 0.453 38 R N -0.506 120.088 120.500 0.157 0.000 2.083 38 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 38 R C 1.962 178.334 176.300 0.121 0.000 1.137 38 R CA 2.344 58.515 56.100 0.119 0.000 0.951 38 R CB -0.677 29.670 30.300 0.079 0.000 0.851 38 R HN 0.471 nan 8.270 nan 0.000 0.434 39 M N -0.575 119.075 119.600 0.083 0.000 2.132 39 M HA -0.057 4.422 4.480 -0.002 0.000 0.263 39 M C 1.762 178.055 176.300 -0.013 0.000 1.065 39 M CA 1.524 56.855 55.300 0.052 0.000 1.122 39 M CB -0.183 32.434 32.600 0.029 0.000 1.365 39 M HN 0.030 nan 8.290 nan 0.000 0.411 40 V N -0.709 119.139 119.914 -0.109 0.000 2.295 40 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 40 V C 2.513 178.467 176.094 -0.234 0.000 1.049 40 V CA 2.044 64.139 62.300 -0.343 0.000 1.024 40 V CB -1.316 29.970 31.823 -0.894 0.000 0.648 40 V HN 0.681 nan 8.190 nan 0.000 0.447 41 S N -0.223 115.466 115.700 -0.020 0.000 2.359 41 S HA -0.256 4.213 4.470 -0.002 0.000 0.224 41 S C 1.770 176.437 174.600 0.112 0.000 1.035 41 S CA 2.043 60.322 58.200 0.132 0.000 1.018 41 S CB -0.460 62.919 63.200 0.299 0.000 0.876 41 S HN 0.655 nan 8.310 nan 0.000 0.448 42 D N 0.515 121.003 120.400 0.148 0.000 2.117 42 D HA -0.040 4.599 4.640 -0.002 0.000 0.198 42 D C 2.107 178.529 176.300 0.202 0.000 0.982 42 D CA 1.033 55.188 54.000 0.259 0.000 0.828 42 D CB -0.613 40.389 40.800 0.337 0.000 0.967 42 D HN 0.299 nan 8.370 nan 0.000 0.464 43 V N 0.989 120.953 119.914 0.084 0.000 2.295 43 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 43 V C 2.641 178.750 176.094 0.025 0.000 1.049 43 V CA 1.159 63.478 62.300 0.032 0.000 1.024 43 V CB -0.476 31.330 31.823 -0.028 0.000 0.648 43 V HN 0.194 nan 8.190 nan 0.000 0.447 44 L N 0.331 121.551 121.223 -0.004 0.000 2.079 44 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 44 L C 2.583 179.485 176.870 0.054 0.000 1.081 44 L CA 1.756 56.603 54.840 0.012 0.000 0.752 44 L CB -1.035 41.023 42.059 -0.002 0.000 0.896 44 L HN 0.483 nan 8.230 nan 0.000 0.433 45 G N -0.080 108.773 108.800 0.088 0.000 2.403 45 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 45 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 45 G C 1.584 176.574 174.900 0.149 0.000 1.154 45 G CA 0.452 45.616 45.100 0.107 0.000 0.784 45 G HN 0.272 nan 8.290 nan 0.000 0.538 46 I N 0.349 121.020 120.570 0.169 0.000 2.252 46 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 46 I C 2.747 178.894 176.117 0.049 0.000 1.102 46 I CA 0.391 61.753 61.300 0.103 0.000 1.385 46 I CB -0.188 37.841 38.000 0.049 0.000 1.064 46 I HN 0.006 nan 8.210 nan 0.000 0.414 47 V N 1.092 121.025 119.914 0.031 0.000 2.295 47 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 47 V C 2.732 178.823 176.094 -0.005 0.000 1.049 47 V CA 2.060 64.360 62.300 0.000 0.000 1.024 47 V CB -1.077 30.743 31.823 -0.005 0.000 0.648 47 V HN 0.497 nan 8.190 nan 0.000 0.447 48 A N -0.349 122.481 122.820 0.016 0.000 1.902 48 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 48 A C 2.486 180.099 177.584 0.049 0.000 1.181 48 A CA 2.334 54.377 52.037 0.010 0.000 0.623 48 A CB -0.731 18.278 19.000 0.016 0.000 0.818 48 A HN 0.515 nan 8.150 nan 0.000 0.443 49 S N -0.154 115.589 115.700 0.071 0.000 2.368 49 S HA -0.018 4.451 4.470 -0.002 0.000 0.225 49 S C 2.294 177.015 174.600 0.202 0.000 1.030 49 S CA 1.146 59.433 58.200 0.146 0.000 0.999 49 S CB -0.451 62.822 63.200 0.122 0.000 0.844 49 S HN 0.797 nan 8.310 nan 0.000 0.459 50 A N 1.112 123.981 122.820 0.081 0.000 1.898 50 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 50 A C 2.323 179.877 177.584 -0.051 0.000 1.181 50 A CA 1.406 53.459 52.037 0.026 0.000 0.620 50 A CB -0.832 18.160 19.000 -0.014 0.000 0.819 50 A HN 0.344 nan 8.150 nan 0.000 0.442 51 V N -2.032 117.805 119.914 -0.128 0.000 2.427 51 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 51 V C 2.172 177.999 176.094 -0.446 0.000 1.051 51 V CA 1.781 63.840 62.300 -0.400 0.000 1.048 51 V CB -0.976 30.569 31.823 -0.463 0.000 0.666 51 V HN 0.873 nan 8.190 nan 0.000 0.456 52 W N 0.749 121.878 121.300 -0.285 0.000 2.355 52 W HA -0.193 4.465 4.660 -0.002 0.000 0.309 52 W C 2.137 178.654 176.519 -0.003 0.000 1.206 52 W CA 1.802 59.089 57.345 -0.097 0.000 1.284 52 W CB -0.260 29.213 29.460 0.021 0.000 1.145 52 W HN 0.189 nan 8.180 nan 0.000 0.502 53 I N 0.322 120.881 120.570 -0.018 0.000 2.163 53 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 53 I C 2.453 178.450 176.117 -0.200 0.000 1.085 53 I CA 1.469 62.632 61.300 -0.227 0.000 1.347 53 I CB -0.905 37.092 38.000 -0.005 0.000 1.044 53 I HN 0.096 nan 8.210 nan 0.000 0.408 54 L N 0.252 121.393 121.223 -0.138 0.000 2.012 54 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 54 L C 2.189 179.100 176.870 0.067 0.000 1.073 54 L CA 2.055 56.860 54.840 -0.058 0.000 0.748 54 L CB -0.665 41.351 42.059 -0.071 0.000 0.891 54 L HN 0.049 nan 8.230 nan 0.000 0.431 55 F N -0.637 119.180 119.950 -0.222 0.000 2.259 55 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 55 F C 2.476 178.192 175.800 -0.140 0.000 1.088 55 F CA 0.326 58.120 58.000 -0.343 0.000 1.358 55 F CB -0.915 37.571 39.000 -0.857 0.000 1.040 55 F HN 0.048 nan 8.300 nan 0.000 0.505 56 I N -0.044 120.530 120.570 0.007 0.000 2.163 56 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 56 I C 2.481 178.628 176.117 0.050 0.000 1.085 56 I CA 1.314 62.615 61.300 0.001 0.000 1.347 56 I CB -1.280 36.425 38.000 -0.490 0.000 1.044 56 I HN 0.136 nan 8.210 nan 0.000 0.408 57 L N -0.413 120.799 121.223 -0.018 0.000 2.046 57 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 57 L C 2.708 179.615 176.870 0.061 0.000 1.077 57 L CA 1.359 56.210 54.840 0.017 0.000 0.747 57 L CB -0.465 41.586 42.059 -0.013 0.000 0.896 57 L HN 0.198 nan 8.230 nan 0.000 0.432 58 M N -1.905 117.716 119.600 0.036 0.000 2.159 58 M HA -0.247 4.232 4.480 -0.002 0.000 0.263 58 M C 2.307 178.643 176.300 0.061 0.000 1.063 58 M CA 1.846 57.119 55.300 -0.044 0.000 1.110 58 M CB -0.432 32.071 32.600 -0.162 0.000 1.374 58 M HN 0.151 nan 8.290 nan 0.000 0.411 59 Y N 0.561 120.905 120.300 0.073 0.000 2.314 59 Y HA -0.060 4.489 4.550 -0.002 0.000 0.293 59 Y C 2.427 178.389 175.900 0.103 0.000 1.129 59 Y CA 1.218 59.392 58.100 0.123 0.000 1.201 59 Y CB -0.179 38.426 38.460 0.241 0.000 0.999 59 Y HN 0.164 nan 8.280 nan 0.000 0.541 60 A N -0.696 122.238 122.820 0.189 0.000 1.902 60 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 60 A C 2.065 179.676 177.584 0.044 0.000 1.181 60 A CA 1.791 53.886 52.037 0.096 0.000 0.623 60 A CB -1.466 17.580 19.000 0.076 0.000 0.818 60 A HN 0.687 nan 8.150 nan 0.000 0.443 61 Y N 0.358 120.642 120.300 -0.026 0.000 2.181 61 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 61 Y C 2.446 178.377 175.900 0.052 0.000 1.146 61 Y CA 2.354 60.470 58.100 0.027 0.000 1.164 61 Y CB -0.129 38.345 38.460 0.023 0.000 0.982 61 Y HN 0.303 nan 8.280 nan 0.000 0.515 62 K N 0.162 120.645 120.400 0.139 0.000 2.032 62 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 62 K C 1.994 178.573 176.600 -0.035 0.000 1.048 62 K CA 1.860 58.166 56.287 0.031 0.000 0.927 62 K CB -0.387 31.904 32.500 -0.347 0.000 0.712 62 K HN 0.403 nan 8.250 nan 0.000 0.441 63 L N 0.404 121.548 121.223 -0.132 0.000 2.083 63 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 63 L C 2.691 179.555 176.870 -0.011 0.000 1.083 63 L CA 1.069 55.915 54.840 0.010 0.000 0.752 63 L CB -0.307 41.776 42.059 0.039 0.000 0.899 63 L HN 0.159 nan 8.230 nan 0.000 0.433 64 R N -0.422 119.937 120.500 -0.235 0.000 2.075 64 R HA -0.140 4.199 4.340 -0.002 0.000 0.226 64 R C 1.438 177.366 176.300 -0.620 0.000 1.114 64 R CA 1.811 57.576 56.100 -0.557 0.000 0.972 64 R CB -0.313 29.427 30.300 -0.933 0.000 0.869 64 R HN 0.308 nan 8.270 nan 0.000 0.437 65 Y N -2.564 117.585 120.300 -0.251 0.000 2.453 65 Y HA 0.294 4.843 4.550 -0.002 0.000 0.247 65 Y C -0.112 175.542 175.900 -0.411 0.000 1.124 65 Y CA -0.341 57.530 58.100 -0.381 0.000 1.243 65 Y CB 0.551 38.619 38.460 -0.655 0.000 1.213 65 Y HN -0.050 nan 8.280 nan 0.000 0.523 66 Y N -1.726 118.601 120.300 0.044 0.000 2.629 66 Y HA 0.160 4.709 4.550 -0.001 0.000 0.282 66 Y C 1.060 176.975 175.900 0.025 0.000 0.994 66 Y CA -1.182 56.942 58.100 0.039 0.000 1.126 66 Y CB -0.373 38.094 38.460 0.011 0.000 1.187 66 Y HN 0.032 nan 8.280 nan 0.000 0.600 67 F N 1.278 121.241 119.950 0.023 0.000 2.161 67 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 67 F C 1.939 177.766 175.800 0.044 0.000 1.089 67 F CA 1.879 59.878 58.000 -0.002 0.000 1.282 67 F CB 0.335 39.309 39.000 -0.043 0.000 1.010 67 F HN 0.088 nan 8.300 nan 0.000 0.485 68 E N 0.459 120.706 120.200 0.078 0.000 2.204 68 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 68 E C 2.055 178.644 176.600 -0.017 0.000 0.989 68 E CA 1.234 57.646 56.400 0.021 0.000 0.824 68 E CB -0.363 29.396 29.700 0.099 0.000 0.756 68 E HN 0.635 nan 8.360 nan 0.000 0.477 69 E N 0.220 120.434 120.200 0.023 0.000 2.072 69 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 69 E C 2.201 178.786 176.600 -0.024 0.000 0.982 69 E CA 0.851 57.273 56.400 0.036 0.000 0.803 69 E CB 0.099 29.847 29.700 0.080 0.000 0.755 69 E HN 0.023 nan 8.360 nan 0.000 0.453 70 V N 1.417 121.249 119.914 -0.138 0.000 2.295 70 V HA -0.263 3.857 4.120 -0.002 0.000 0.246 70 V C 2.454 178.443 176.094 -0.176 0.000 1.049 70 V CA 1.899 64.102 62.300 -0.163 0.000 1.024 70 V CB -0.518 31.121 31.823 -0.306 0.000 0.648 70 V HN 0.212 nan 8.190 nan 0.000 0.447 71 R N 0.299 120.567 120.500 -0.386 0.000 2.091 71 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 71 R C 2.262 178.622 176.300 0.099 0.000 1.136 71 R CA 1.766 57.745 56.100 -0.202 0.000 0.959 71 R CB -0.418 29.764 30.300 -0.197 0.000 0.856 71 R HN 0.492 nan 8.270 nan 0.000 0.437 72 A N 1.620 124.495 122.820 0.092 0.000 1.930 72 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 72 A C 1.954 179.645 177.584 0.178 0.000 1.175 72 A CA 1.628 53.759 52.037 0.157 0.000 0.627 72 A CB -0.510 18.559 19.000 0.115 0.000 0.815 72 A HN 0.722 nan 8.150 nan 0.000 0.443 73 E N -1.676 118.622 120.200 0.164 0.000 2.106 73 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 73 E C 1.949 178.707 176.600 0.263 0.000 0.984 73 E CA 1.450 57.979 56.400 0.215 0.000 0.806 73 E CB -0.654 29.180 29.700 0.224 0.000 0.750 73 E HN 0.672 nan 8.360 nan 0.000 0.458 74 Y N 1.593 121.951 120.300 0.097 0.000 2.181 74 Y HA -0.223 4.326 4.550 -0.002 0.000 0.288 74 Y C 2.108 177.987 175.900 -0.035 0.000 1.146 74 Y CA 2.119 60.249 58.100 0.050 0.000 1.164 74 Y CB -0.095 38.280 38.460 -0.142 0.000 0.982 74 Y HN 0.128 nan 8.280 nan 0.000 0.515 75 H N -0.927 118.230 119.070 0.144 0.000 2.548 75 H HA 0.097 4.652 4.556 -0.001 0.000 0.268 75 H C 1.001 176.329 175.328 0.000 0.000 0.975 75 H CA 0.801 56.857 56.048 0.014 0.000 1.195 75 H CB -0.242 29.581 29.762 0.101 0.000 1.397 75 H HN 0.145 nan 8.280 nan 0.000 0.572 76 S N 2.897 118.704 115.700 0.178 0.000 2.533 76 S HA 0.024 4.493 4.470 -0.002 0.000 0.282 76 S C -1.260 173.460 174.600 0.200 0.000 1.304 76 S CA -1.236 57.064 58.200 0.167 0.000 1.063 76 S CB 1.119 64.432 63.200 0.189 0.000 0.881 76 S HN 0.131 nan 8.310 nan 0.000 0.493 77 P HA 0.033 nan 4.420 nan 0.000 0.237 77 P C 0.933 178.437 177.300 0.340 0.000 1.178 77 P CA 0.359 63.595 63.100 0.226 0.000 0.766 77 P CB 0.157 31.934 31.700 0.129 0.000 0.876 78 V N 0.173 120.187 119.914 0.167 0.000 2.743 78 V HA 0.119 4.238 4.120 -0.002 0.000 0.237 78 V C 2.539 178.671 176.094 0.063 0.000 1.113 78 V CA 0.796 63.102 62.300 0.011 0.000 1.141 78 V CB -0.546 31.151 31.823 -0.210 0.000 0.873 78 V HN -0.040 nan 8.190 nan 0.000 0.486 79 R N 0.546 121.167 120.500 0.203 0.000 2.235 79 R HA -0.046 4.293 4.340 -0.002 0.000 0.213 79 R C 2.246 178.698 176.300 0.253 0.000 1.059 79 R CA 1.417 57.705 56.100 0.313 0.000 0.997 79 R CB -0.417 30.074 30.300 0.318 0.000 0.884 79 R HN 0.711 nan 8.270 nan 0.000 0.462 80 F N 0.308 120.327 119.950 0.114 0.000 2.202 80 F HA -0.098 4.429 4.527 -0.001 0.000 0.301 80 F C 1.916 177.824 175.800 0.181 0.000 1.082 80 F CA 0.925 59.002 58.000 0.128 0.000 1.313 80 F CB -0.586 38.373 39.000 -0.068 0.000 1.024 80 F HN -0.226 nan 8.300 nan 0.000 0.495 81 S N 0.782 115.835 115.700 -1.079 0.000 2.400 81 S HA -0.149 4.320 4.470 -0.002 0.000 0.232 81 S C 1.560 175.843 174.600 -0.530 0.000 1.025 81 S CA 1.523 59.113 58.200 -1.016 0.000 0.993 81 S CB -0.781 61.760 63.200 -1.099 0.000 0.808 81 S HN 0.442 nan 8.310 nan 0.000 0.478 82 F N 1.365 121.233 119.950 -0.137 0.000 2.365 82 F HA 0.079 4.605 4.527 -0.001 0.000 0.300 82 F C 1.857 177.569 175.800 -0.146 0.000 1.090 82 F CA 0.163 58.120 58.000 -0.073 0.000 1.408 82 F CB -0.744 38.262 39.000 0.009 0.000 1.060 82 F HN 0.170 nan 8.300 nan 0.000 0.534 83 I N 0.027 120.568 120.570 -0.048 0.000 2.335 83 I HA -0.313 3.856 4.170 -0.002 0.000 0.251 83 I C 2.551 178.332 176.117 -0.560 0.000 1.129 83 I CA 1.077 62.187 61.300 -0.318 0.000 1.402 83 I CB -0.689 37.142 38.000 -0.283 0.000 1.069 83 I HN 0.118 nan 8.210 nan 0.000 0.424 84 A N 0.816 123.345 122.820 -0.486 0.000 2.070 84 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 84 A C 2.237 179.671 177.584 -0.251 0.000 1.159 84 A CA 1.111 52.920 52.037 -0.380 0.000 0.656 84 A CB -0.726 18.177 19.000 -0.161 0.000 0.800 84 A HN 0.432 nan 8.150 nan 0.000 0.453 85 L N -0.692 120.409 121.223 -0.204 0.000 2.187 85 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 85 L C 2.302 179.004 176.870 -0.280 0.000 1.100 85 L CA 1.004 55.762 54.840 -0.137 0.000 0.765 85 L CB -0.568 41.505 42.059 0.024 0.000 0.904 85 L HN 0.417 nan 8.230 nan 0.000 0.437 86 I N 0.113 120.358 120.570 -0.542 0.000 2.133 86 I HA -0.163 4.006 4.170 -0.002 0.000 0.238 86 I C -0.205 175.769 176.117 -0.238 0.000 1.074 86 I CA 1.267 62.170 61.300 -0.660 0.000 1.342 86 I CB -1.566 35.909 38.000 -0.875 0.000 1.053 86 I HN 0.198 nan 8.210 nan 0.000 0.404 87 P HA -0.114 nan 4.420 nan 0.000 0.219 87 P C 1.902 179.155 177.300 -0.080 0.000 1.150 87 P CA 1.573 64.615 63.100 -0.097 0.000 0.814 87 P CB -0.026 31.614 31.700 -0.099 0.000 0.787 88 I N 0.013 120.526 120.570 -0.095 0.000 2.142 88 I HA -0.215 3.954 4.170 -0.002 0.000 0.240 88 I C 2.279 178.337 176.117 -0.098 0.000 1.078 88 I CA 1.910 63.163 61.300 -0.078 0.000 1.343 88 I CB -1.277 36.680 38.000 -0.071 0.000 1.046 88 I HN -0.017 nan 8.210 nan 0.000 0.405 89 T N -0.269 114.252 114.554 -0.055 0.000 2.788 89 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 89 T C 1.878 176.432 174.700 -0.244 0.000 1.044 89 T CA 1.856 63.931 62.100 -0.042 0.000 1.139 89 T CB -0.414 68.620 68.868 0.276 0.000 0.867 89 T HN 0.362 nan 8.240 nan 0.000 0.454 90 T N 2.394 116.894 114.554 -0.090 0.000 2.720 90 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 90 T C 2.049 176.573 174.700 -0.293 0.000 1.037 90 T CA 1.201 63.180 62.100 -0.201 0.000 1.144 90 T CB -0.357 68.600 68.868 0.149 0.000 0.864 90 T HN 0.349 nan 8.240 nan 0.000 0.444 91 M N 0.369 119.856 119.600 -0.187 0.000 2.132 91 M HA 0.018 4.497 4.480 -0.002 0.000 0.263 91 M C 2.245 178.417 176.300 -0.213 0.000 1.065 91 M CA 1.489 56.675 55.300 -0.189 0.000 1.122 91 M CB -0.595 31.910 32.600 -0.159 0.000 1.365 91 M HN 0.195 nan 8.290 nan 0.000 0.411 92 L N -0.698 120.399 121.223 -0.209 0.000 2.083 92 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 92 L C 2.432 179.152 176.870 -0.250 0.000 1.083 92 L CA 0.739 55.465 54.840 -0.189 0.000 0.752 92 L CB -0.723 41.246 42.059 -0.149 0.000 0.899 92 L HN 0.116 nan 8.230 nan 0.000 0.433 93 V N 0.317 119.994 119.914 -0.395 0.000 2.343 93 V HA -0.204 3.915 4.120 -0.002 0.000 0.247 93 V C 2.659 178.562 176.094 -0.318 0.000 1.051 93 V CA 1.984 64.014 62.300 -0.450 0.000 1.036 93 V CB -1.225 30.032 31.823 -0.942 0.000 0.654 93 V HN 0.569 nan 8.190 nan 0.000 0.451 94 G N -0.143 108.474 108.800 -0.305 0.000 2.476 94 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 94 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 94 G C 1.240 176.065 174.900 -0.126 0.000 1.164 94 G CA 1.155 46.156 45.100 -0.166 0.000 0.768 94 G HN 0.510 nan 8.290 nan 0.000 0.560 95 D N 0.611 120.904 120.400 -0.177 0.000 2.117 95 D HA -0.084 4.555 4.640 -0.002 0.000 0.197 95 D C 2.549 178.705 176.300 -0.240 0.000 0.987 95 D CA 0.545 54.425 54.000 -0.200 0.000 0.829 95 D CB -0.211 40.470 40.800 -0.199 0.000 0.961 95 D HN 0.390 nan 8.370 nan 0.000 0.460 96 I N 0.675 121.102 120.570 -0.239 0.000 2.127 96 I HA -0.247 3.922 4.170 -0.002 0.000 0.241 96 I C 2.386 178.327 176.117 -0.293 0.000 1.075 96 I CA 0.852 61.975 61.300 -0.295 0.000 1.334 96 I CB -0.191 37.708 38.000 -0.168 0.000 1.040 96 I HN -0.034 nan 8.210 nan 0.000 0.405 97 L N -0.753 120.412 121.223 -0.097 0.000 2.275 97 L HA -0.228 4.111 4.340 -0.002 0.000 0.215 97 L C 2.546 179.418 176.870 0.003 0.000 1.119 97 L CA 0.913 55.789 54.840 0.060 0.000 0.790 97 L CB -0.722 41.400 42.059 0.105 0.000 0.919 97 L HN 0.282 nan 8.230 nan 0.000 0.443 98 Y N 1.965 122.155 120.300 -0.182 0.000 2.241 98 Y HA -0.325 4.224 4.550 -0.002 0.000 0.286 98 Y C 2.787 178.563 175.900 -0.207 0.000 1.166 98 Y CA 1.904 59.906 58.100 -0.163 0.000 1.203 98 Y CB -0.174 38.172 38.460 -0.190 0.000 0.977 98 Y HN 0.212 nan 8.280 nan 0.000 0.529 99 R N -1.537 118.763 120.500 -0.335 0.000 2.189 99 R HA -0.158 4.182 4.340 -0.002 0.000 0.223 99 R C 1.313 177.373 176.300 -0.400 0.000 1.092 99 R CA 1.570 57.394 56.100 -0.460 0.000 0.989 99 R CB -0.742 29.093 30.300 -0.775 0.000 0.876 99 R HN 0.384 nan 8.270 nan 0.000 0.457 100 W N -0.095 121.161 121.300 -0.073 0.000 2.866 100 W HA 0.324 4.983 4.660 -0.003 0.000 0.258 100 W C 0.333 176.802 176.519 -0.083 0.000 1.183 100 W CA -0.438 56.874 57.345 -0.056 0.000 1.451 100 W CB 0.149 29.591 29.460 -0.030 0.000 0.959 100 W HN 0.027 nan 8.180 nan 0.000 0.622 101 N N 0.277 119.032 118.700 0.092 0.000 2.732 101 N HA 0.147 4.886 4.740 -0.002 0.000 0.247 101 N C -2.467 173.007 175.510 -0.060 0.000 1.305 101 N CA -1.132 51.933 53.050 0.025 0.000 0.762 101 N CB 1.639 40.178 38.487 0.086 0.000 1.361 101 N HN -0.339 nan 8.380 nan 0.000 0.545 102 P HA -0.043 nan 4.420 nan 0.000 0.219 102 P C 1.585 178.901 177.300 0.027 0.000 1.146 102 P CA 0.845 63.806 63.100 -0.233 0.000 0.808 102 P CB 0.574 32.034 31.700 -0.399 0.000 0.779 103 L N -1.549 119.693 121.223 0.033 0.000 2.027 103 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 103 L C 2.444 179.375 176.870 0.101 0.000 1.074 103 L CA 1.362 56.251 54.840 0.081 0.000 0.745 103 L CB -0.871 41.226 42.059 0.063 0.000 0.898 103 L HN -0.077 nan 8.230 nan 0.000 0.433 104 I N 0.250 120.871 120.570 0.084 0.000 2.226 104 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 104 I C 2.877 179.052 176.117 0.097 0.000 1.100 104 I CA 1.091 62.447 61.300 0.093 0.000 1.374 104 I CB -0.451 37.602 38.000 0.088 0.000 1.057 104 I HN 0.202 nan 8.210 nan 0.000 0.413 105 A N 0.535 123.414 122.820 0.098 0.000 1.883 105 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 105 A C 2.272 179.919 177.584 0.104 0.000 1.186 105 A CA 2.269 54.367 52.037 0.100 0.000 0.624 105 A CB -0.745 18.374 19.000 0.198 0.000 0.822 105 A HN 0.496 nan 8.150 nan 0.000 0.444 106 E N -0.454 119.847 120.200 0.169 0.000 2.077 106 E HA -0.136 4.214 4.350 -0.002 0.000 0.193 106 E C 1.848 178.598 176.600 0.250 0.000 0.989 106 E CA 1.417 57.941 56.400 0.208 0.000 0.800 106 E CB -0.173 29.713 29.700 0.309 0.000 0.746 106 E HN 0.312 nan 8.360 nan 0.000 0.452 107 V N 1.044 121.084 119.914 0.210 0.000 2.295 107 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 107 V C 2.416 178.610 176.094 0.166 0.000 1.049 107 V CA 1.718 64.140 62.300 0.204 0.000 1.024 107 V CB -0.479 31.433 31.823 0.150 0.000 0.648 107 V HN 0.363 nan 8.190 nan 0.000 0.447 108 L N -0.794 120.490 121.223 0.102 0.000 2.046 108 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 108 L C 2.375 179.242 176.870 -0.005 0.000 1.077 108 L CA 1.646 56.517 54.840 0.051 0.000 0.747 108 L CB -0.529 41.513 42.059 -0.027 0.000 0.896 108 L HN 0.276 nan 8.230 nan 0.000 0.432 109 I N -1.461 119.072 120.570 -0.061 0.000 2.226 109 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 109 I C 2.283 178.269 176.117 -0.218 0.000 1.100 109 I CA 1.789 62.968 61.300 -0.203 0.000 1.374 109 I CB -0.279 37.532 38.000 -0.315 0.000 1.057 109 I HN 0.294 nan 8.210 nan 0.000 0.413 110 W N 0.680 121.960 121.300 -0.034 0.000 2.388 110 W HA -0.081 4.578 4.660 -0.001 0.000 0.294 110 W C 2.435 178.940 176.519 -0.024 0.000 1.212 110 W CA 0.507 57.827 57.345 -0.042 0.000 1.271 110 W CB -0.201 29.246 29.460 -0.022 0.000 1.126 110 W HN 0.007 nan 8.180 nan 0.000 0.535 111 I N 0.043 120.744 120.570 0.218 0.000 2.226 111 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 111 I C 2.648 178.819 176.117 0.090 0.000 1.100 111 I CA 1.671 63.058 61.300 0.146 0.000 1.374 111 I CB -1.078 37.002 38.000 0.133 0.000 1.057 111 I HN 0.076 nan 8.210 nan 0.000 0.413 112 G N -0.370 108.453 108.800 0.039 0.000 2.408 112 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 112 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 112 G C 1.652 176.531 174.900 -0.035 0.000 1.150 112 G CA 1.156 46.249 45.100 -0.011 0.000 0.776 112 G HN 0.263 nan 8.290 nan 0.000 0.542 113 T N 1.309 115.822 114.554 -0.069 0.000 2.737 113 T HA -0.015 4.334 4.350 -0.002 0.000 0.265 113 T C 2.409 177.140 174.700 0.051 0.000 1.038 113 T CA 0.889 62.916 62.100 -0.121 0.000 1.144 113 T CB -0.150 68.534 68.868 -0.305 0.000 0.866 113 T HN 0.228 nan 8.240 nan 0.000 0.434 114 I N 1.163 121.819 120.570 0.143 0.000 2.226 114 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 114 I C 2.852 179.045 176.117 0.127 0.000 1.100 114 I CA 1.218 62.616 61.300 0.164 0.000 1.374 114 I CB -0.702 37.396 38.000 0.163 0.000 1.057 114 I HN 0.306 nan 8.210 nan 0.000 0.413 115 G N 1.089 109.948 108.800 0.098 0.000 2.421 115 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.216 115 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.216 115 G C 1.530 176.498 174.900 0.112 0.000 1.171 115 G CA 1.132 46.284 45.100 0.087 0.000 0.775 115 G HN 0.523 nan 8.290 nan 0.000 0.543 116 Q N -0.040 119.810 119.800 0.083 0.000 2.119 116 Q HA 0.087 4.426 4.340 -0.002 0.000 0.201 116 Q C 2.276 178.386 176.000 0.183 0.000 0.972 116 Q CA 1.341 57.215 55.803 0.117 0.000 0.847 116 Q CB -0.680 28.089 28.738 0.051 0.000 0.903 116 Q HN 0.363 nan 8.270 nan 0.000 0.433 117 L N -0.128 121.200 121.223 0.173 0.000 2.056 117 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 117 L C 2.064 179.011 176.870 0.128 0.000 1.078 117 L CA 1.455 56.401 54.840 0.177 0.000 0.749 117 L CB -0.747 41.462 42.059 0.249 0.000 0.901 117 L HN 0.445 nan 8.230 nan 0.000 0.433 118 L N -1.295 120.012 121.223 0.140 0.000 2.046 118 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 118 L C 2.305 179.260 176.870 0.142 0.000 1.077 118 L CA 1.842 56.753 54.840 0.118 0.000 0.747 118 L CB -0.956 41.176 42.059 0.122 0.000 0.896 118 L HN 0.346 nan 8.230 nan 0.000 0.432 119 F N -0.322 119.659 119.950 0.053 0.000 2.102 119 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 119 F C 2.530 178.348 175.800 0.030 0.000 1.105 119 F CA 1.933 59.978 58.000 0.074 0.000 1.239 119 F CB -0.599 38.447 39.000 0.077 0.000 0.991 119 F HN 0.096 nan 8.300 nan 0.000 0.474 120 S N -0.691 115.019 115.700 0.017 0.000 2.368 120 S HA -0.164 4.305 4.470 -0.002 0.000 0.224 120 S C 1.955 176.426 174.600 -0.214 0.000 1.029 120 S CA 1.653 59.766 58.200 -0.144 0.000 0.988 120 S CB -0.556 62.615 63.200 -0.049 0.000 0.838 120 S HN 0.469 nan 8.310 nan 0.000 0.462 121 T N 2.586 117.062 114.554 -0.129 0.000 2.788 121 T HA 0.018 4.367 4.350 -0.002 0.000 0.268 121 T C 1.652 176.239 174.700 -0.189 0.000 1.044 121 T CA 0.945 62.954 62.100 -0.153 0.000 1.139 121 T CB -0.276 68.548 68.868 -0.074 0.000 0.867 121 T HN 0.256 nan 8.240 nan 0.000 0.454 122 L N -0.326 120.797 121.223 -0.166 0.000 2.095 122 L HA 0.115 4.454 4.340 -0.002 0.000 0.204 122 L C 2.741 179.438 176.870 -0.289 0.000 1.080 122 L CA 0.996 55.744 54.840 -0.153 0.000 0.759 122 L CB -0.164 41.880 42.059 -0.026 0.000 0.914 122 L HN 0.046 nan 8.230 nan 0.000 0.439 123 R N -0.775 119.429 120.500 -0.493 0.000 2.142 123 R HA 0.051 4.390 4.340 -0.002 0.000 0.204 123 R C 1.967 177.842 176.300 -0.708 0.000 1.059 123 R CA 0.676 56.332 56.100 -0.740 0.000 1.055 123 R CB -0.366 29.212 30.300 -1.204 0.000 0.976 123 R HN -0.037 nan 8.270 nan 0.000 0.483 124 V N 1.099 120.685 119.914 -0.546 0.000 2.295 124 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 124 V C 2.218 178.011 176.094 -0.502 0.000 1.049 124 V CA 2.156 64.229 62.300 -0.379 0.000 1.024 124 V CB -0.627 31.044 31.823 -0.254 0.000 0.648 124 V HN 0.592 nan 8.190 nan 0.000 0.447 125 S N -0.089 115.238 115.700 -0.622 0.000 2.382 125 S HA -0.281 4.188 4.470 -0.002 0.000 0.228 125 S C 1.940 176.179 174.600 -0.601 0.000 1.027 125 S CA 1.745 59.403 58.200 -0.904 0.000 0.991 125 S CB -0.535 62.250 63.200 -0.692 0.000 0.823 125 S HN 0.715 nan 8.310 nan 0.000 0.469 126 E N 1.201 121.161 120.200 -0.401 0.000 2.209 126 E HA -0.103 4.246 4.350 -0.002 0.000 0.196 126 E C 1.908 178.402 176.600 -0.176 0.000 0.993 126 E CA 1.087 57.338 56.400 -0.249 0.000 0.819 126 E CB -0.365 29.191 29.700 -0.240 0.000 0.745 126 E HN 0.655 nan 8.360 nan 0.000 0.477 127 L N -0.372 120.722 121.223 -0.216 0.000 2.127 127 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 127 L C 1.910 178.822 176.870 0.070 0.000 1.089 127 L CA 0.780 55.568 54.840 -0.086 0.000 0.757 127 L CB -0.522 41.463 42.059 -0.122 0.000 0.899 127 L HN 0.325 nan 8.230 nan 0.000 0.434 128 W N 0.629 121.842 121.300 -0.144 0.000 2.721 128 W HA -0.074 4.585 4.660 -0.002 0.000 0.245 128 W C 2.360 178.829 176.519 -0.083 0.000 1.276 128 W CA 0.147 57.422 57.345 -0.118 0.000 1.342 128 W CB -0.928 28.474 29.460 -0.095 0.000 1.135 128 W HN 0.341 nan 8.180 nan 0.000 0.654 129 Q N -0.067 119.806 119.800 0.122 0.000 2.369 129 Q HA 0.200 4.539 4.340 -0.002 0.000 0.206 129 Q C 1.326 177.354 176.000 0.047 0.000 0.963 129 Q CA 0.902 56.744 55.803 0.065 0.000 0.894 129 Q CB -0.207 28.545 28.738 0.023 0.000 0.965 129 Q HN 0.140 nan 8.270 nan 0.000 0.475 130 G N -0.981 107.849 108.800 0.051 0.000 2.758 130 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.686 130 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.686 130 G C 0.477 175.404 174.900 0.045 0.000 1.389 130 G CA -0.390 44.736 45.100 0.044 0.000 0.845 130 G HN 0.648 nan 8.290 nan 0.000 0.572 131 G N -2.223 106.610 108.800 0.055 0.000 2.176 131 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.253 131 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.253 131 G C 1.163 176.092 174.900 0.047 0.000 0.979 131 G CA 1.500 46.627 45.100 0.044 0.000 0.641 131 G HN 1.929 nan 8.290 nan 0.000 0.530 132 V N -0.474 119.483 119.914 0.070 0.000 2.950 132 V HA 0.457 4.576 4.120 -0.002 0.000 0.231 132 V C 1.277 177.426 176.094 0.093 0.000 1.205 132 V CA 0.674 63.011 62.300 0.063 0.000 1.239 132 V CB -0.455 31.396 31.823 0.047 0.000 1.050 132 V HN 0.342 nan 8.190 nan 0.000 0.498 133 F N 2.125 122.057 119.950 -0.031 0.000 2.607 133 F HA 0.204 4.730 4.527 -0.002 0.000 0.374 133 F C 0.571 176.343 175.800 -0.045 0.000 1.104 133 F CA 0.564 58.540 58.000 -0.040 0.000 1.296 133 F CB 0.294 39.272 39.000 -0.035 0.000 1.085 133 F HN 0.215 nan 8.300 nan 0.000 0.584 134 E N 2.866 122.892 120.200 -0.289 0.000 2.339 134 E HA 0.092 4.441 4.350 -0.002 0.000 0.262 134 E C 0.129 176.541 176.600 -0.312 0.000 0.934 134 E CA -0.878 55.417 56.400 -0.174 0.000 0.802 134 E CB 1.653 31.266 29.700 -0.146 0.000 1.275 134 E HN 0.580 nan 8.360 nan 0.000 0.427 135 Q N 1.664 121.385 119.800 -0.132 0.000 2.112 135 Q HA -0.234 4.106 4.340 -0.002 0.000 0.206 135 Q C 1.680 177.434 176.000 -0.410 0.000 0.987 135 Q CA 2.215 57.915 55.803 -0.172 0.000 0.858 135 Q CB -0.128 28.601 28.738 -0.015 0.000 0.905 135 Q HN 0.492 nan 8.270 nan 0.000 0.420 136 K N -1.225 119.030 120.400 -0.243 0.000 2.515 136 K HA 0.033 4.352 4.320 -0.002 0.000 0.196 136 K C 1.357 177.712 176.600 -0.408 0.000 1.038 136 K CA 1.277 57.465 56.287 -0.166 0.000 0.967 136 K CB 0.013 32.500 32.500 -0.022 0.000 0.780 136 K HN -0.023 nan 8.250 nan 0.000 0.483 137 S N 0.906 116.175 115.700 -0.718 0.000 2.603 137 S HA -0.010 4.459 4.470 -0.002 0.000 0.220 137 S C 0.140 174.258 174.600 -0.802 0.000 0.967 137 S CA 0.311 57.923 58.200 -0.981 0.000 0.920 137 S CB 0.116 62.418 63.200 -1.497 0.000 0.773 137 S HN 0.317 nan 8.310 nan 0.000 0.529 138 T N 3.202 117.426 114.554 -0.550 0.000 3.185 138 T HA 0.207 4.557 4.350 -0.002 0.000 0.287 138 T C -0.239 174.583 174.700 0.204 0.000 1.051 138 T CA 0.157 62.191 62.100 -0.109 0.000 1.051 138 T CB -0.256 68.435 68.868 -0.296 0.000 1.034 138 T HN 0.414 nan 8.240 nan 0.000 0.685 139 H N 2.164 121.289 119.070 0.092 0.000 2.679 139 H HA 0.211 4.767 4.556 -0.001 0.000 0.367 139 H C -1.758 173.679 175.328 0.181 0.000 1.162 139 H CA -2.780 53.324 56.048 0.094 0.000 1.181 139 H CB 2.435 32.173 29.762 -0.039 0.000 1.693 139 H HN 0.137 nan 8.280 nan 0.000 0.538 140 P HA -0.192 nan 4.420 nan 0.000 0.219 140 P C 1.427 178.862 177.300 0.226 0.000 1.146 140 P CA 1.496 64.758 63.100 0.270 0.000 0.808 140 P CB 0.156 32.036 31.700 0.300 0.000 0.779 141 S N -1.257 114.520 115.700 0.129 0.000 2.419 141 S HA -0.223 4.246 4.470 -0.002 0.000 0.235 141 S C 1.781 176.259 174.600 -0.204 0.000 1.019 141 S CA 0.800 58.923 58.200 -0.128 0.000 0.982 141 S CB -1.872 61.032 63.200 -0.494 0.000 0.789 141 S HN 0.103 nan 8.310 nan 0.000 0.490 142 F N 1.807 121.585 119.950 -0.287 0.000 2.250 142 F HA -0.067 4.459 4.527 -0.002 0.000 0.301 142 F C 1.753 177.327 175.800 -0.378 0.000 1.077 142 F CA 0.845 58.575 58.000 -0.449 0.000 1.348 142 F CB -0.434 38.172 39.000 -0.656 0.000 1.040 142 F HN 0.096 nan 8.300 nan 0.000 0.509 143 Y N 0.225 120.492 120.300 -0.055 0.000 2.384 143 Y HA -0.218 4.331 4.550 -0.001 0.000 0.289 143 Y C 2.151 177.959 175.900 -0.153 0.000 1.152 143 Y CA 1.212 59.282 58.100 -0.050 0.000 1.258 143 Y CB -0.923 37.598 38.460 0.102 0.000 0.979 143 Y HN 0.111 nan 8.280 nan 0.000 0.549 144 L N 0.262 121.462 121.223 -0.039 0.000 1.994 144 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 144 L C -0.174 176.632 176.870 -0.107 0.000 1.071 144 L CA 1.366 56.179 54.840 -0.045 0.000 0.745 144 L CB -1.838 40.163 42.059 -0.097 0.000 0.892 144 L HN 0.140 nan 8.230 nan 0.000 0.431 145 P HA -0.052 nan 4.420 nan 0.000 0.221 145 P C 1.184 178.369 177.300 -0.191 0.000 1.155 145 P CA 1.519 64.550 63.100 -0.114 0.000 0.812 145 P CB 0.189 31.869 31.700 -0.034 0.000 0.801 146 A N -0.715 121.870 122.820 -0.392 0.000 1.975 146 A HA 0.101 4.420 4.320 -0.002 0.000 0.215 146 A C 2.074 179.548 177.584 -0.183 0.000 1.170 146 A CA 1.388 53.207 52.037 -0.364 0.000 0.656 146 A CB -0.670 17.928 19.000 -0.670 0.000 0.821 146 A HN 0.086 nan 8.150 nan 0.000 0.449 147 V N -2.235 117.583 119.914 -0.159 0.000 3.442 147 V HA 0.199 4.318 4.120 -0.002 0.000 0.205 147 V C 2.625 178.519 176.094 -0.333 0.000 1.320 147 V CA 0.640 62.785 62.300 -0.258 0.000 1.306 147 V CB -0.746 31.055 31.823 -0.036 0.000 1.267 147 V HN 0.384 nan 8.190 nan 0.000 0.538 148 A N 0.583 123.361 122.820 -0.071 0.000 1.908 148 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 148 A C 2.277 179.943 177.584 0.136 0.000 1.181 148 A CA 2.495 54.602 52.037 0.117 0.000 0.627 148 A CB -0.802 18.375 19.000 0.295 0.000 0.818 148 A HN 0.676 nan 8.150 nan 0.000 0.445 149 A N 0.219 123.070 122.820 0.052 0.000 1.902 149 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 149 A C 1.955 179.564 177.584 0.041 0.000 1.181 149 A CA 1.714 53.778 52.037 0.045 0.000 0.623 149 A CB -0.599 18.416 19.000 0.024 0.000 0.818 149 A HN 0.580 nan 8.150 nan 0.000 0.443 150 N N -0.645 118.057 118.700 0.003 0.000 2.142 150 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 150 N C 1.393 176.991 175.510 0.146 0.000 1.023 150 N CA 1.334 54.434 53.050 0.083 0.000 0.852 150 N CB -0.535 37.945 38.487 -0.012 0.000 0.998 150 N HN 0.434 nan 8.380 nan 0.000 0.424 151 F N 1.829 121.842 119.950 0.105 0.000 2.134 151 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 151 F C 2.579 178.435 175.800 0.094 0.000 1.097 151 F CA 0.830 58.902 58.000 0.120 0.000 1.264 151 F CB -1.316 37.726 39.000 0.070 0.000 1.001 151 F HN 0.007 nan 8.300 nan 0.000 0.479 152 T N -1.035 113.674 114.554 0.259 0.000 2.777 152 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 152 T C 2.317 177.003 174.700 -0.023 0.000 1.040 152 T CA 1.614 63.793 62.100 0.132 0.000 1.141 152 T CB -0.491 68.451 68.868 0.123 0.000 0.868 152 T HN 0.153 nan 8.240 nan 0.000 0.444 153 S N 1.361 116.996 115.700 -0.108 0.000 2.370 153 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 153 S C 2.574 176.999 174.600 -0.291 0.000 1.033 153 S CA 1.053 59.031 58.200 -0.371 0.000 1.011 153 S CB -0.614 62.112 63.200 -0.791 0.000 0.852 153 S HN 0.604 nan 8.310 nan 0.000 0.457 154 A N 1.332 124.137 122.820 -0.025 0.000 1.865 154 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 154 A C 2.375 179.941 177.584 -0.030 0.000 1.191 154 A CA 2.081 54.173 52.037 0.091 0.000 0.623 154 A CB -1.097 18.108 19.000 0.342 0.000 0.826 154 A HN 0.456 nan 8.150 nan 0.000 0.444 155 S N 0.092 115.784 115.700 -0.013 0.000 2.359 155 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 155 S C 2.318 176.839 174.600 -0.132 0.000 1.035 155 S CA 1.641 59.803 58.200 -0.064 0.000 1.018 155 S CB -0.335 62.865 63.200 0.000 0.000 0.876 155 S HN 0.652 nan 8.310 nan 0.000 0.448 156 S N 1.535 117.138 115.700 -0.162 0.000 2.371 156 S HA 0.121 4.590 4.470 -0.002 0.000 0.224 156 S C 1.827 176.261 174.600 -0.276 0.000 1.029 156 S CA 0.737 58.797 58.200 -0.233 0.000 0.978 156 S CB -0.355 62.689 63.200 -0.259 0.000 0.833 156 S HN 0.334 nan 8.310 nan 0.000 0.466 157 L N 1.201 122.251 121.223 -0.289 0.000 2.093 157 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 157 L C 2.775 179.605 176.870 -0.066 0.000 1.085 157 L CA 1.027 55.733 54.840 -0.224 0.000 0.755 157 L CB -0.668 41.237 42.059 -0.256 0.000 0.904 157 L HN 0.320 nan 8.230 nan 0.000 0.435 158 A N 0.130 122.876 122.820 -0.123 0.000 1.933 158 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 158 A C 2.212 179.705 177.584 -0.151 0.000 1.175 158 A CA 1.625 53.583 52.037 -0.132 0.000 0.628 158 A CB -0.659 18.211 19.000 -0.217 0.000 0.814 158 A HN 0.334 nan 8.150 nan 0.000 0.444 159 L N -0.232 120.863 121.223 -0.213 0.000 2.079 159 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 159 L C 1.972 178.618 176.870 -0.373 0.000 1.081 159 L CA 1.708 56.351 54.840 -0.327 0.000 0.752 159 L CB -0.370 41.428 42.059 -0.436 0.000 0.896 159 L HN 0.400 nan 8.230 nan 0.000 0.433 160 L N -0.769 120.308 121.223 -0.244 0.000 2.610 160 L HA 0.190 4.529 4.340 -0.002 0.000 0.232 160 L C 1.586 178.357 176.870 -0.166 0.000 1.149 160 L CA 0.619 55.395 54.840 -0.107 0.000 0.872 160 L CB -0.703 41.414 42.059 0.096 0.000 0.992 160 L HN 0.593 nan 8.230 nan 0.000 0.447 161 G N -1.193 107.508 108.800 -0.164 0.000 2.179 161 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 161 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 161 G C -0.043 174.739 174.900 -0.197 0.000 0.990 161 G CA -0.510 44.473 45.100 -0.196 0.000 0.646 161 G HN 0.297 nan 8.290 nan 0.000 0.517 162 Y N 1.990 122.320 120.300 0.049 0.000 2.736 162 Y HA 0.353 4.902 4.550 -0.002 0.000 0.339 162 Y C 1.698 177.643 175.900 0.076 0.000 1.301 162 Y CA -0.120 58.038 58.100 0.097 0.000 1.676 162 Y CB -0.249 38.279 38.460 0.114 0.000 1.725 162 Y HN 0.418 nan 8.280 nan 0.000 0.466 163 H N 1.036 120.150 119.070 0.074 0.000 2.267 163 H HA -0.183 4.372 4.556 -0.002 0.000 0.297 163 H C 0.825 176.193 175.328 0.066 0.000 1.080 163 H CA 2.416 58.456 56.048 -0.014 0.000 1.278 163 H CB 0.434 30.209 29.762 0.022 0.000 1.365 163 H HN 0.511 nan 8.280 nan 0.000 0.489 164 D N 0.594 121.154 120.400 0.267 0.000 2.117 164 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 164 D C 2.456 178.898 176.300 0.237 0.000 0.982 164 D CA 0.450 54.616 54.000 0.277 0.000 0.828 164 D CB -0.442 40.538 40.800 0.300 0.000 0.967 164 D HN 0.259 nan 8.370 nan 0.000 0.464 165 L N 1.056 122.432 121.223 0.255 0.000 2.079 165 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 165 L C 2.237 179.294 176.870 0.313 0.000 1.081 165 L CA 1.853 56.860 54.840 0.278 0.000 0.752 165 L CB -0.938 41.305 42.059 0.306 0.000 0.896 165 L HN 0.061 nan 8.230 nan 0.000 0.433 166 G N -1.800 107.109 108.800 0.182 0.000 2.440 166 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 166 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 166 G C 1.535 176.527 174.900 0.153 0.000 1.154 166 G CA 1.068 46.228 45.100 0.099 0.000 0.767 166 G HN 0.496 nan 8.290 nan 0.000 0.552 167 Y N 0.458 120.809 120.300 0.085 0.000 2.274 167 Y HA -0.019 4.530 4.550 -0.001 0.000 0.290 167 Y C 2.795 178.830 175.900 0.225 0.000 1.145 167 Y CA 0.363 58.548 58.100 0.143 0.000 1.203 167 Y CB -0.026 38.447 38.460 0.022 0.000 0.984 167 Y HN 0.090 nan 8.280 nan 0.000 0.533 168 L N -1.691 119.712 121.223 0.299 0.000 2.017 168 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 168 L C 2.041 178.947 176.870 0.060 0.000 1.073 168 L CA 1.382 56.295 54.840 0.122 0.000 0.745 168 L CB -0.764 41.282 42.059 -0.021 0.000 0.894 168 L HN 0.190 nan 8.230 nan 0.000 0.432 169 F N -0.654 119.387 119.950 0.153 0.000 2.171 169 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 169 F C 2.389 178.291 175.800 0.170 0.000 1.090 169 F CA 1.542 59.613 58.000 0.118 0.000 1.293 169 F CB -0.630 38.422 39.000 0.087 0.000 1.013 169 F HN -0.052 nan 8.300 nan 0.000 0.486 170 F N 0.858 121.011 119.950 0.337 0.000 2.095 170 F HA -0.089 4.436 4.527 -0.002 0.000 0.298 170 F C 2.392 178.403 175.800 0.352 0.000 1.104 170 F CA 1.772 60.013 58.000 0.401 0.000 1.232 170 F CB -1.014 38.207 39.000 0.369 0.000 0.987 170 F HN -0.066 nan 8.300 nan 0.000 0.475 171 G N -0.396 108.540 108.800 0.227 0.000 2.418 171 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 171 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 171 G C 1.826 176.714 174.900 -0.021 0.000 1.158 171 G CA 0.809 45.955 45.100 0.076 0.000 0.771 171 G HN 0.636 nan 8.290 nan 0.000 0.545 172 A N 0.913 123.722 122.820 -0.018 0.000 1.908 172 A HA 0.117 4.436 4.320 -0.002 0.000 0.218 172 A C 2.704 180.217 177.584 -0.117 0.000 1.181 172 A CA 2.205 54.208 52.037 -0.056 0.000 0.627 172 A CB -1.083 17.871 19.000 -0.076 0.000 0.818 172 A HN 0.527 nan 8.150 nan 0.000 0.445 173 G N -0.979 107.673 108.800 -0.246 0.000 2.402 173 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 173 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 173 G C 1.669 176.311 174.900 -0.429 0.000 1.162 173 G CA 1.154 45.880 45.100 -0.624 0.000 0.777 173 G HN 0.493 nan 8.290 nan 0.000 0.539 174 M N -0.065 119.439 119.600 -0.160 0.000 2.099 174 M HA 0.080 4.559 4.480 -0.002 0.000 0.262 174 M C 2.441 178.820 176.300 0.131 0.000 1.067 174 M CA 1.401 56.804 55.300 0.172 0.000 1.124 174 M CB -0.155 32.401 32.600 -0.074 0.000 1.353 174 M HN 0.222 nan 8.290 nan 0.000 0.410 175 I N 0.232 120.814 120.570 0.021 0.000 2.353 175 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 175 I C 2.620 178.776 176.117 0.064 0.000 1.119 175 I CA 0.945 62.255 61.300 0.016 0.000 1.417 175 I CB -0.659 37.343 38.000 0.003 0.000 1.078 175 I HN 0.359 nan 8.210 nan 0.000 0.421 176 A N 0.648 123.517 122.820 0.080 0.000 1.940 176 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 176 A C 2.099 179.867 177.584 0.306 0.000 1.176 176 A CA 1.688 53.817 52.037 0.154 0.000 0.631 176 A CB -1.076 17.975 19.000 0.086 0.000 0.814 176 A HN 0.696 nan 8.150 nan 0.000 0.446 177 W N 1.051 122.415 121.300 0.107 0.000 2.354 177 W HA -0.176 4.483 4.660 -0.001 0.000 0.315 177 W C 1.628 178.285 176.519 0.230 0.000 1.206 177 W CA 1.597 59.083 57.345 0.234 0.000 1.290 177 W CB -0.629 28.930 29.460 0.165 0.000 1.152 177 W HN 0.249 nan 8.180 nan 0.000 0.489 178 I N 1.098 121.554 120.570 -0.190 0.000 2.335 178 I HA -0.286 3.883 4.170 -0.002 0.000 0.251 178 I C 2.175 178.217 176.117 -0.125 0.000 1.129 178 I CA 1.244 62.308 61.300 -0.393 0.000 1.402 178 I CB -1.504 36.277 38.000 -0.366 0.000 1.069 178 I HN 0.043 nan 8.210 nan 0.000 0.424 179 I N -0.666 119.921 120.570 0.028 0.000 2.617 179 I HA -0.201 3.968 4.170 -0.002 0.000 0.256 179 I C 2.332 178.543 176.117 0.156 0.000 1.167 179 I CA 1.139 62.480 61.300 0.067 0.000 1.469 179 I CB -1.013 37.038 38.000 0.085 0.000 1.098 179 I HN 0.109 nan 8.210 nan 0.000 0.436 180 F N 1.755 121.775 119.950 0.117 0.000 2.317 180 F HA -0.012 4.514 4.527 -0.002 0.000 0.290 180 F C 2.487 178.355 175.800 0.113 0.000 1.075 180 F CA 1.161 59.231 58.000 0.117 0.000 1.380 180 F CB -0.228 38.924 39.000 0.254 0.000 1.093 180 F HN 0.049 nan 8.300 nan 0.000 0.524 181 E N 0.459 120.728 120.200 0.114 0.000 2.130 181 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 181 E C -0.695 175.844 176.600 -0.102 0.000 0.998 181 E CA 1.695 58.129 56.400 0.057 0.000 0.806 181 E CB -0.980 28.942 29.700 0.369 0.000 0.738 181 E HN 0.266 nan 8.360 nan 0.000 0.459 182 P HA -0.193 nan 4.420 nan 0.000 0.215 182 P C 1.628 178.858 177.300 -0.116 0.000 1.157 182 P CA 2.037 65.086 63.100 -0.084 0.000 0.874 182 P CB -0.175 31.475 31.700 -0.083 0.000 0.790 183 V N -3.022 116.772 119.914 -0.200 0.000 2.719 183 V HA -0.118 4.001 4.120 -0.002 0.000 0.252 183 V C 2.130 178.093 176.094 -0.220 0.000 1.065 183 V CA 1.140 63.329 62.300 -0.184 0.000 1.086 183 V CB -1.724 29.999 31.823 -0.168 0.000 0.700 183 V HN -0.046 nan 8.190 nan 0.000 0.467 184 L N 0.313 121.261 121.223 -0.458 0.000 1.994 184 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 184 L C 2.353 179.204 176.870 -0.032 0.000 1.071 184 L CA 2.123 56.774 54.840 -0.315 0.000 0.745 184 L CB -0.608 41.140 42.059 -0.518 0.000 0.892 184 L HN 0.296 nan 8.230 nan 0.000 0.431 185 L N -0.955 120.260 121.223 -0.013 0.000 2.093 185 L HA -0.181 4.159 4.340 -0.002 0.000 0.208 185 L C 2.617 179.507 176.870 0.033 0.000 1.085 185 L CA 1.275 56.149 54.840 0.056 0.000 0.755 185 L CB -0.631 41.487 42.059 0.098 0.000 0.904 185 L HN 0.405 nan 8.230 nan 0.000 0.435 186 Q N -0.014 119.797 119.800 0.017 0.000 2.084 186 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 186 Q C 2.159 178.182 176.000 0.040 0.000 0.978 186 Q CA 1.927 57.741 55.803 0.018 0.000 0.844 186 Q CB -0.233 28.510 28.738 0.009 0.000 0.898 186 Q HN 0.492 nan 8.270 nan 0.000 0.426 187 H N -0.404 118.653 119.070 -0.021 0.000 2.319 187 H HA -0.079 4.476 4.556 -0.002 0.000 0.299 187 H C 1.645 176.987 175.328 0.024 0.000 1.092 187 H CA 2.089 58.139 56.048 0.003 0.000 1.302 187 H CB -0.241 29.526 29.762 0.008 0.000 1.373 187 H HN 0.316 nan 8.280 nan 0.000 0.497 188 L N -0.217 120.971 121.223 -0.059 0.000 2.083 188 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 188 L C 2.777 179.579 176.870 -0.114 0.000 1.083 188 L CA 1.385 56.176 54.840 -0.083 0.000 0.752 188 L CB -0.386 41.696 42.059 0.038 0.000 0.899 188 L HN 0.282 nan 8.230 nan 0.000 0.433 189 R N 0.024 120.474 120.500 -0.084 0.000 2.081 189 R HA -0.128 4.212 4.340 -0.002 0.000 0.235 189 R C 2.223 178.464 176.300 -0.098 0.000 1.131 189 R CA 1.405 57.451 56.100 -0.091 0.000 0.960 189 R CB -0.265 30.000 30.300 -0.059 0.000 0.856 189 R HN 0.376 nan 8.270 nan 0.000 0.436 190 I N -0.480 120.028 120.570 -0.104 0.000 2.480 190 I HA -0.065 4.104 4.170 -0.002 0.000 0.251 190 I C 0.311 176.364 176.117 -0.107 0.000 1.124 190 I CA 0.601 61.850 61.300 -0.085 0.000 1.444 190 I CB 0.269 38.239 38.000 -0.050 0.000 1.098 190 I HN -0.098 nan 8.210 nan 0.000 0.428 191 S N 0.481 116.055 115.700 -0.210 0.000 2.498 191 S HA 0.336 4.805 4.470 -0.002 0.000 0.317 191 S C -0.137 174.398 174.600 -0.109 0.000 1.090 191 S CA -0.523 57.568 58.200 -0.180 0.000 1.089 191 S CB 1.773 64.781 63.200 -0.319 0.000 0.997 191 S HN 0.028 nan 8.310 nan 0.000 0.470 192 S N 3.031 118.746 115.700 0.025 0.000 2.488 192 S HA 0.163 4.632 4.470 -0.002 0.000 0.278 192 S C 0.092 174.813 174.600 0.202 0.000 1.259 192 S CA -0.513 57.784 58.200 0.161 0.000 1.061 192 S CB -0.028 63.296 63.200 0.207 0.000 0.910 192 S HN 0.573 nan 8.310 nan 0.000 0.491 193 L N 4.333 125.729 121.223 0.287 0.000 2.513 193 L HA 0.159 4.498 4.340 -0.002 0.000 0.272 193 L C 0.215 177.189 176.870 0.173 0.000 1.187 193 L CA 0.213 55.190 54.840 0.228 0.000 0.895 193 L CB -0.031 42.162 42.059 0.224 0.000 1.147 193 L HN 0.525 nan 8.230 nan 0.000 0.483 194 E N 6.559 126.893 120.200 0.224 0.000 2.415 194 E HA 0.068 4.417 4.350 -0.002 0.000 0.262 194 E C -1.706 174.850 176.600 -0.073 0.000 1.038 194 E CA -0.811 55.647 56.400 0.096 0.000 0.921 194 E CB 0.069 29.858 29.700 0.147 0.000 0.950 194 E HN 0.488 nan 8.360 nan 0.000 0.438 195 P HA -0.264 nan 4.420 nan 0.000 0.216 195 P C 1.102 178.246 177.300 -0.260 0.000 1.150 195 P CA 1.312 64.257 63.100 -0.259 0.000 0.843 195 P CB 0.112 31.680 31.700 -0.220 0.000 0.787 196 Q N -1.349 118.247 119.800 -0.340 0.000 2.291 196 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 196 Q C 1.116 176.843 176.000 -0.454 0.000 0.976 196 Q CA 1.632 57.165 55.803 -0.451 0.000 0.875 196 Q CB -1.046 27.324 28.738 -0.614 0.000 0.927 196 Q HN 0.291 nan 8.270 nan 0.000 0.450 197 F N 0.483 120.396 119.950 -0.063 0.000 2.721 197 F HA 0.352 4.878 4.527 -0.002 0.000 0.301 197 F C 2.127 177.873 175.800 -0.090 0.000 1.096 197 F CA -0.502 57.465 58.000 -0.055 0.000 1.308 197 F CB 0.134 39.069 39.000 -0.108 0.000 1.086 197 F HN -0.064 nan 8.300 nan 0.000 0.587 198 R N 0.399 120.882 120.500 -0.028 0.000 2.148 198 R HA -0.054 4.285 4.340 -0.002 0.000 0.227 198 R C 2.346 178.630 176.300 -0.028 0.000 1.103 198 R CA 0.999 57.029 56.100 -0.117 0.000 0.983 198 R CB -0.456 29.591 30.300 -0.421 0.000 0.874 198 R HN 0.246 nan 8.270 nan 0.000 0.451 199 A N 0.878 123.699 122.820 0.001 0.000 2.024 199 A HA -0.169 4.151 4.320 -0.002 0.000 0.220 199 A C 2.132 179.762 177.584 0.075 0.000 1.164 199 A CA 1.931 54.016 52.037 0.078 0.000 0.643 199 A CB -0.792 18.259 19.000 0.084 0.000 0.806 199 A HN 0.487 nan 8.150 nan 0.000 0.451 200 T N -3.089 111.527 114.554 0.103 0.000 3.098 200 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 200 T C 1.629 176.370 174.700 0.069 0.000 1.145 200 T CA 1.118 63.296 62.100 0.129 0.000 1.092 200 T CB -0.440 68.570 68.868 0.237 0.000 0.908 200 T HN 0.250 nan 8.240 nan 0.000 0.526 201 M N 1.509 121.139 119.600 0.051 0.000 2.267 201 M HA 0.035 4.514 4.480 -0.002 0.000 0.263 201 M C 2.591 178.779 176.300 -0.187 0.000 1.063 201 M CA 1.322 56.661 55.300 0.065 0.000 1.090 201 M CB -1.719 31.002 32.600 0.201 0.000 1.392 201 M HN 0.569 nan 8.290 nan 0.000 0.422 202 G N 0.411 108.819 108.800 -0.654 0.000 2.462 202 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.220 202 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.220 202 G C 1.586 176.221 174.900 -0.442 0.000 1.121 202 G CA 0.463 44.706 45.100 -1.428 0.000 0.758 202 G HN 0.510 nan 8.290 nan 0.000 0.559 203 I N 0.631 121.135 120.570 -0.110 0.000 2.493 203 I HA -0.120 4.049 4.170 -0.002 0.000 0.254 203 I C 2.486 178.638 176.117 0.058 0.000 1.160 203 I CA 0.210 61.553 61.300 0.073 0.000 1.445 203 I CB -0.154 37.984 38.000 0.231 0.000 1.086 203 I HN -0.001 nan 8.210 nan 0.000 0.433 204 V N 0.952 120.932 119.914 0.109 0.000 2.594 204 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 204 V C 2.360 178.460 176.094 0.010 0.000 1.069 204 V CA 1.315 63.699 62.300 0.140 0.000 1.082 204 V CB -0.520 31.451 31.823 0.245 0.000 0.680 204 V HN 0.387 nan 8.190 nan 0.000 0.469 205 L N 0.784 122.014 121.223 0.013 0.000 2.201 205 L HA -0.009 4.330 4.340 -0.002 0.000 0.212 205 L C 2.391 179.259 176.870 -0.004 0.000 1.105 205 L CA 2.033 56.912 54.840 0.065 0.000 0.775 205 L CB -0.750 41.419 42.059 0.183 0.000 0.913 205 L HN 0.214 nan 8.230 nan 0.000 0.440 206 A N -0.013 122.732 122.820 -0.124 0.000 1.873 206 A HA -0.021 4.298 4.320 -0.002 0.000 0.215 206 A C 0.041 177.373 177.584 -0.420 0.000 1.186 206 A CA 1.403 53.294 52.037 -0.245 0.000 0.616 206 A CB -1.889 16.925 19.000 -0.310 0.000 0.823 206 A HN 0.395 nan 8.150 nan 0.000 0.442 207 P HA -0.216 nan 4.420 nan 0.000 0.215 207 P C 1.789 178.451 177.300 -1.065 0.000 1.163 207 P CA 2.339 64.832 63.100 -1.011 0.000 0.894 207 P CB -0.162 30.498 31.700 -1.734 0.000 0.791 208 A N -1.840 120.438 122.820 -0.904 0.000 1.933 208 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 208 A C 1.969 179.252 177.584 -0.501 0.000 1.175 208 A CA 1.527 53.174 52.037 -0.651 0.000 0.628 208 A CB -1.701 17.070 19.000 -0.383 0.000 0.814 208 A HN 0.075 nan 8.150 nan 0.000 0.444 209 F N -0.395 119.383 119.950 -0.286 0.000 2.187 209 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 209 F C 2.426 178.092 175.800 -0.224 0.000 1.091 209 F CA 1.070 58.961 58.000 -0.182 0.000 1.308 209 F CB -0.719 38.171 39.000 -0.183 0.000 1.030 209 F HN 0.006 nan 8.300 nan 0.000 0.487 210 V N -1.166 118.622 119.914 -0.210 0.000 2.407 210 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 210 V C 2.583 178.367 176.094 -0.517 0.000 1.055 210 V CA 1.690 63.800 62.300 -0.316 0.000 1.049 210 V CB -0.972 30.587 31.823 -0.441 0.000 0.662 210 V HN 0.631 nan 8.190 nan 0.000 0.455 211 C N -0.520 118.278 119.300 -0.837 0.000 2.413 211 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 211 C C 2.822 177.669 174.990 -0.237 0.000 1.228 211 C CA 1.665 60.035 59.018 -1.079 0.000 1.731 211 C CB -0.766 26.538 27.740 -0.726 0.000 2.042 211 C HN 0.404 nan 8.230 nan 0.000 0.468 212 V N 0.338 120.210 119.914 -0.069 0.000 2.515 212 V HA -0.106 4.013 4.120 -0.002 0.000 0.250 212 V C 2.733 178.894 176.094 0.111 0.000 1.058 212 V CA 2.636 65.010 62.300 0.123 0.000 1.064 212 V CB -0.647 31.298 31.823 0.203 0.000 0.675 212 V HN 0.761 nan 8.190 nan 0.000 0.461 213 S N -0.261 115.478 115.700 0.065 0.000 2.359 213 S HA -0.175 4.295 4.470 -0.002 0.000 0.224 213 S C 2.145 176.741 174.600 -0.006 0.000 1.035 213 S CA 1.883 60.116 58.200 0.055 0.000 1.018 213 S CB -0.466 62.783 63.200 0.082 0.000 0.876 213 S HN 0.812 nan 8.310 nan 0.000 0.448 214 A N 0.064 122.873 122.820 -0.018 0.000 1.902 214 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 214 A C 2.043 179.557 177.584 -0.116 0.000 1.181 214 A CA 1.698 53.738 52.037 0.004 0.000 0.623 214 A CB -1.209 17.879 19.000 0.146 0.000 0.818 214 A HN 0.743 nan 8.150 nan 0.000 0.443 215 Y N 0.613 120.742 120.300 -0.285 0.000 2.128 215 Y HA -0.174 4.375 4.550 -0.002 0.000 0.284 215 Y C 1.928 177.612 175.900 -0.360 0.000 1.154 215 Y CA 1.864 59.622 58.100 -0.569 0.000 1.149 215 Y CB -0.429 37.784 38.460 -0.411 0.000 0.976 215 Y HN 0.213 nan 8.280 nan 0.000 0.505 216 L N -0.969 120.068 121.223 -0.309 0.000 2.141 216 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 216 L C 2.454 179.101 176.870 -0.371 0.000 1.094 216 L CA 1.377 56.000 54.840 -0.362 0.000 0.763 216 L CB -0.621 41.320 42.059 -0.196 0.000 0.908 216 L HN 0.119 nan 8.230 nan 0.000 0.437 217 S N 0.014 115.527 115.700 -0.311 0.000 2.383 217 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 217 S C 1.900 176.270 174.600 -0.383 0.000 1.026 217 S CA 1.170 59.193 58.200 -0.294 0.000 0.981 217 S CB -0.144 62.941 63.200 -0.191 0.000 0.818 217 S HN 0.331 nan 8.310 nan 0.000 0.472 218 I N 2.214 122.475 120.570 -0.515 0.000 2.584 218 I HA -0.045 4.124 4.170 -0.002 0.000 0.255 218 I C 1.563 177.251 176.117 -0.714 0.000 1.145 218 I CA 0.664 61.554 61.300 -0.685 0.000 1.462 218 I CB -0.249 37.126 38.000 -1.042 0.000 1.102 218 I HN 0.275 nan 8.210 nan 0.000 0.433 219 N N 0.369 118.666 118.700 -0.672 0.000 2.327 219 N HA -0.120 4.619 4.740 -0.002 0.000 0.231 219 N C 0.060 175.373 175.510 -0.328 0.000 1.130 219 N CA -0.026 52.739 53.050 -0.475 0.000 0.845 219 N CB -0.517 37.608 38.487 -0.603 0.000 1.073 219 N HN 0.345 nan 8.380 nan 0.000 0.496 220 H N -0.950 118.007 119.070 -0.188 0.000 2.936 220 H HA -0.133 4.422 4.556 -0.002 0.000 0.276 220 H C 1.211 176.427 175.328 -0.186 0.000 1.216 220 H CA 0.934 56.886 56.048 -0.159 0.000 1.132 220 H CB -1.795 27.901 29.762 -0.111 0.000 1.303 220 H HN 0.635 nan 8.280 nan 0.000 0.370 221 G N 0.553 109.237 108.800 -0.192 0.000 2.153 221 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.252 221 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.252 221 G C 0.079 174.873 174.900 -0.176 0.000 0.994 221 G CA 0.682 45.659 45.100 -0.205 0.000 0.698 221 G HN 0.746 nan 8.290 nan 0.000 0.521 222 E N 0.512 120.610 120.200 -0.170 0.000 2.166 222 E HA 0.388 4.737 4.350 -0.002 0.000 0.279 222 E C 0.403 176.893 176.600 -0.185 0.000 1.095 222 E CA -0.611 55.706 56.400 -0.138 0.000 0.888 222 E CB 0.539 30.190 29.700 -0.081 0.000 1.041 222 E HN 0.123 nan 8.360 nan 0.000 0.414 223 V N 6.906 126.673 119.914 -0.245 0.000 2.352 223 V HA 0.044 4.163 4.120 -0.002 0.000 0.253 223 V C 0.204 176.171 176.094 -0.211 0.000 1.083 223 V CA -0.159 61.913 62.300 -0.380 0.000 0.993 223 V CB -0.208 31.215 31.823 -0.668 0.000 1.111 223 V HN 0.690 nan 8.190 nan 0.000 0.490 224 D N 2.595 122.945 120.400 -0.084 0.000 2.627 224 D HA 0.258 4.897 4.640 -0.002 0.000 0.259 224 D C 1.167 177.484 176.300 0.029 0.000 1.164 224 D CA -0.509 53.492 54.000 0.001 0.000 1.087 224 D CB 0.654 41.497 40.800 0.071 0.000 1.217 224 D HN 0.118 nan 8.370 nan 0.000 0.630 225 T N -0.318 114.262 114.554 0.044 0.000 2.746 225 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 225 T C 1.689 176.421 174.700 0.053 0.000 1.039 225 T CA 1.279 63.409 62.100 0.051 0.000 1.142 225 T CB -0.363 68.528 68.868 0.039 0.000 0.866 225 T HN 0.319 nan 8.240 nan 0.000 0.444 226 L N 1.573 122.809 121.223 0.021 0.000 2.012 226 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 226 L C 2.601 179.475 176.870 0.008 0.000 1.073 226 L CA 2.035 56.846 54.840 -0.048 0.000 0.748 226 L CB -1.121 40.789 42.059 -0.248 0.000 0.891 226 L HN 0.228 nan 8.230 nan 0.000 0.431 227 A N -0.624 122.241 122.820 0.075 0.000 1.908 227 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 227 A C 2.328 180.095 177.584 0.304 0.000 1.181 227 A CA 2.117 54.253 52.037 0.165 0.000 0.627 227 A CB -0.537 18.495 19.000 0.052 0.000 0.818 227 A HN 0.543 nan 8.150 nan 0.000 0.445 228 K N -0.526 120.036 120.400 0.269 0.000 2.097 228 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 228 K C 1.795 178.584 176.600 0.315 0.000 1.050 228 K CA 1.356 57.876 56.287 0.388 0.000 0.938 228 K CB -0.336 32.332 32.500 0.281 0.000 0.718 228 K HN 0.516 nan 8.250 nan 0.000 0.442 229 I N 1.204 121.894 120.570 0.200 0.000 2.163 229 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 229 I C 2.151 178.373 176.117 0.175 0.000 1.085 229 I CA 1.339 62.730 61.300 0.152 0.000 1.347 229 I CB -0.232 37.817 38.000 0.082 0.000 1.044 229 I HN 0.130 nan 8.210 nan 0.000 0.408 230 L N -1.136 120.196 121.223 0.182 0.000 2.046 230 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 230 L C 2.429 179.382 176.870 0.139 0.000 1.077 230 L CA 1.322 56.267 54.840 0.175 0.000 0.747 230 L CB -0.673 41.480 42.059 0.156 0.000 0.896 230 L HN 0.361 nan 8.230 nan 0.000 0.432 231 W N 0.888 122.167 121.300 -0.036 0.000 2.342 231 W HA -0.100 4.559 4.660 -0.002 0.000 0.297 231 W C 2.444 178.883 176.519 -0.132 0.000 1.213 231 W CA 1.408 58.636 57.345 -0.195 0.000 1.251 231 W CB -0.995 28.395 29.460 -0.117 0.000 1.136 231 W HN 0.122 nan 8.180 nan 0.000 0.526 232 G N -1.455 107.489 108.800 0.240 0.000 2.421 232 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.216 232 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.216 232 G C 1.402 176.319 174.900 0.029 0.000 1.171 232 G CA 1.170 46.372 45.100 0.169 0.000 0.775 232 G HN 0.312 nan 8.290 nan 0.000 0.543 233 Y N 2.096 122.345 120.300 -0.086 0.000 2.242 233 Y HA 0.012 4.561 4.550 -0.001 0.000 0.291 233 Y C 2.756 178.471 175.900 -0.308 0.000 1.137 233 Y CA 1.229 59.245 58.100 -0.140 0.000 1.181 233 Y CB -0.461 37.981 38.460 -0.030 0.000 0.989 233 Y HN 0.136 nan 8.280 nan 0.000 0.527 234 G N -0.479 108.026 108.800 -0.491 0.000 2.446 234 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 234 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 234 G C 1.455 175.879 174.900 -0.793 0.000 1.168 234 G CA 1.148 45.579 45.100 -1.116 0.000 0.771 234 G HN 0.400 nan 8.290 nan 0.000 0.551 235 F N 0.152 119.785 119.950 -0.527 0.000 2.186 235 F HA 0.101 4.627 4.527 -0.002 0.000 0.299 235 F C 2.416 177.593 175.800 -1.038 0.000 1.090 235 F CA 0.526 58.102 58.000 -0.706 0.000 1.307 235 F CB -0.776 37.795 39.000 -0.715 0.000 1.019 235 F HN 0.103 nan 8.300 nan 0.000 0.489 236 L N 0.126 120.983 121.223 -0.610 0.000 2.013 236 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 236 L C 2.421 178.766 176.870 -0.874 0.000 1.073 236 L CA 1.871 56.282 54.840 -0.716 0.000 0.753 236 L CB -0.775 40.863 42.059 -0.702 0.000 0.890 236 L HN 0.081 nan 8.230 nan 0.000 0.432 237 Q N -0.806 118.541 119.800 -0.756 0.000 2.124 237 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 237 Q C 2.275 178.202 176.000 -0.122 0.000 0.977 237 Q CA 1.677 57.209 55.803 -0.452 0.000 0.850 237 Q CB -0.724 27.801 28.738 -0.356 0.000 0.901 237 Q HN 0.510 nan 8.270 nan 0.000 0.429 238 L N 0.268 121.404 121.223 -0.145 0.000 2.012 238 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 238 L C 2.045 179.026 176.870 0.184 0.000 1.073 238 L CA 1.717 56.582 54.840 0.042 0.000 0.748 238 L CB -0.714 41.338 42.059 -0.012 0.000 0.891 238 L HN -0.011 nan 8.230 nan 0.000 0.431 239 F N -0.793 119.201 119.950 0.074 0.000 2.126 239 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 239 F C 2.385 178.360 175.800 0.291 0.000 1.096 239 F CA 0.828 58.903 58.000 0.124 0.000 1.255 239 F CB -1.546 37.497 39.000 0.071 0.000 0.997 239 F HN 0.054 nan 8.300 nan 0.000 0.479 240 F N 0.202 120.285 119.950 0.222 0.000 2.126 240 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 240 F C 2.422 178.340 175.800 0.197 0.000 1.096 240 F CA 0.829 58.923 58.000 0.157 0.000 1.255 240 F CB -1.538 37.514 39.000 0.088 0.000 0.997 240 F HN -0.045 nan 8.300 nan 0.000 0.479 241 L N -0.969 120.519 121.223 0.442 0.000 2.156 241 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 241 L C 2.432 179.575 176.870 0.454 0.000 1.095 241 L CA 0.618 55.733 54.840 0.458 0.000 0.770 241 L CB -0.630 41.740 42.059 0.519 0.000 0.914 241 L HN 0.106 nan 8.230 nan 0.000 0.439 242 L N -0.570 120.879 121.223 0.378 0.000 2.046 242 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 242 L C 2.895 179.937 176.870 0.287 0.000 1.077 242 L CA 1.064 56.084 54.840 0.299 0.000 0.747 242 L CB -0.553 41.657 42.059 0.251 0.000 0.896 242 L HN 0.267 nan 8.230 nan 0.000 0.432 243 R N 0.837 121.494 120.500 0.262 0.000 2.120 243 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 243 R C 2.007 178.431 176.300 0.207 0.000 1.123 243 R CA 1.413 57.627 56.100 0.191 0.000 0.975 243 R CB -0.353 30.028 30.300 0.135 0.000 0.866 243 R HN 0.383 nan 8.270 nan 0.000 0.446 244 L N -0.008 121.374 121.223 0.264 0.000 2.554 244 L HA -0.030 4.309 4.340 -0.002 0.000 0.226 244 L C 1.990 179.101 176.870 0.402 0.000 1.137 244 L CA -0.025 54.995 54.840 0.299 0.000 0.863 244 L CB -0.345 41.901 42.059 0.313 0.000 0.985 244 L HN 0.066 nan 8.230 nan 0.000 0.451 245 F N 2.124 122.221 119.950 0.245 0.000 2.126 245 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 245 F C -0.463 175.440 175.800 0.170 0.000 1.096 245 F CA 1.546 59.666 58.000 0.200 0.000 1.255 245 F CB -1.088 37.970 39.000 0.097 0.000 0.997 245 F HN 0.085 nan 8.300 nan 0.000 0.479 246 P HA -0.202 nan 4.420 nan 0.000 0.218 246 P C 1.114 178.471 177.300 0.095 0.000 1.148 246 P CA 1.775 64.954 63.100 0.131 0.000 0.822 246 P CB -0.403 31.395 31.700 0.164 0.000 0.784 247 W N 0.320 121.605 121.300 -0.024 0.000 2.409 247 W HA -0.067 4.592 4.660 -0.002 0.000 0.299 247 W C 1.880 178.358 176.519 -0.068 0.000 1.203 247 W CA 1.010 58.337 57.345 -0.029 0.000 1.298 247 W CB -0.766 28.696 29.460 0.003 0.000 1.127 247 W HN -0.226 nan 8.180 nan 0.000 0.528 248 I N 0.984 121.520 120.570 -0.058 0.000 2.208 248 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 248 I C 1.834 177.698 176.117 -0.421 0.000 1.097 248 I CA 1.793 62.901 61.300 -0.320 0.000 1.363 248 I CB -0.785 37.143 38.000 -0.121 0.000 1.051 248 I HN 0.007 nan 8.210 nan 0.000 0.413 249 V N -2.346 117.307 119.914 -0.436 0.000 3.170 249 V HA 0.157 4.276 4.120 -0.002 0.000 0.354 249 V C 1.589 177.554 176.094 -0.215 0.000 1.350 249 V CA -0.040 62.053 62.300 -0.344 0.000 1.244 249 V CB -0.244 31.333 31.823 -0.409 0.000 1.222 249 V HN 0.377 nan 8.190 nan 0.000 0.478 250 E N 1.343 121.407 120.200 -0.227 0.000 2.114 250 E HA -0.244 4.105 4.350 -0.002 0.000 0.199 250 E C 1.363 177.892 176.600 -0.119 0.000 1.008 250 E CA 1.551 57.863 56.400 -0.147 0.000 0.810 250 E CB 0.173 29.763 29.700 -0.184 0.000 0.739 250 E HN 0.539 nan 8.360 nan 0.000 0.456 251 K N -0.136 120.175 120.400 -0.147 0.000 2.387 251 K HA 0.219 4.538 4.320 -0.002 0.000 0.198 251 K C 0.174 176.721 176.600 -0.087 0.000 1.022 251 K CA 0.687 56.909 56.287 -0.108 0.000 1.128 251 K CB 1.038 33.464 32.500 -0.123 0.000 0.853 251 K HN 0.281 nan 8.250 nan 0.000 0.523 252 G N 0.779 109.525 108.800 -0.089 0.000 2.484 252 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.685 252 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.685 252 G C -1.048 173.814 174.900 -0.062 0.000 1.294 252 G CA -1.137 43.927 45.100 -0.060 0.000 0.879 252 G HN 0.058 nan 8.290 nan 0.000 0.646 253 L N 1.526 122.731 121.223 -0.030 0.000 2.455 253 L HA 0.437 4.776 4.340 -0.002 0.000 0.272 253 L C 0.716 177.591 176.870 0.008 0.000 1.174 253 L CA -0.190 54.646 54.840 -0.006 0.000 0.869 253 L CB 0.576 42.645 42.059 0.017 0.000 1.130 253 L HN 0.913 nan 8.230 nan 0.000 0.474 254 N N 1.548 120.259 118.700 0.018 0.000 2.732 254 N HA 0.229 4.968 4.740 -0.002 0.000 0.259 254 N C 0.132 175.684 175.510 0.070 0.000 1.402 254 N CA -0.879 52.191 53.050 0.033 0.000 0.829 254 N CB 0.906 39.388 38.487 -0.008 0.000 1.495 254 N HN 0.374 nan 8.380 nan 0.000 0.511 255 I N 0.326 120.947 120.570 0.084 0.000 2.567 255 I HA 0.085 4.254 4.170 -0.002 0.000 0.257 255 I C 1.854 178.067 176.117 0.159 0.000 1.184 255 I CA 1.449 62.845 61.300 0.161 0.000 1.451 255 I CB -0.646 37.404 38.000 0.084 0.000 1.089 255 I HN 0.866 nan 8.210 nan 0.000 0.441 256 G N 0.174 109.006 108.800 0.053 0.000 2.498 256 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 256 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 256 G C 1.577 176.586 174.900 0.182 0.000 1.119 256 G CA 0.559 45.696 45.100 0.062 0.000 0.766 256 G HN 0.471 nan 8.290 nan 0.000 0.552 257 L N -1.310 120.032 121.223 0.198 0.000 2.450 257 L HA -0.039 4.300 4.340 -0.002 0.000 0.224 257 L C 2.376 179.416 176.870 0.284 0.000 1.149 257 L CA 0.275 55.285 54.840 0.284 0.000 0.816 257 L CB -0.310 41.862 42.059 0.190 0.000 0.932 257 L HN 0.313 nan 8.230 nan 0.000 0.449 258 W N -0.037 121.370 121.300 0.179 0.000 2.424 258 W HA -0.218 4.441 4.660 -0.002 0.000 0.264 258 W C 2.549 179.189 176.519 0.202 0.000 1.229 258 W CA 0.936 58.385 57.345 0.174 0.000 1.208 258 W CB -0.265 29.262 29.460 0.113 0.000 1.127 258 W HN 0.163 nan 8.180 nan 0.000 0.588 259 A N -0.458 122.586 122.820 0.374 0.000 1.997 259 A HA -0.243 4.076 4.320 -0.002 0.000 0.221 259 A C 1.605 179.314 177.584 0.209 0.000 1.172 259 A CA 1.527 53.718 52.037 0.257 0.000 0.645 259 A CB -1.169 17.913 19.000 0.136 0.000 0.813 259 A HN 0.339 nan 8.150 nan 0.000 0.454 260 F N 0.809 120.886 119.950 0.211 0.000 2.502 260 F HA -0.101 4.425 4.527 -0.000 0.000 0.298 260 F C 2.761 178.659 175.800 0.163 0.000 1.111 260 F CA 1.204 59.308 58.000 0.173 0.000 1.445 260 F CB -0.109 38.963 39.000 0.121 0.000 1.081 260 F HN 0.368 nan 8.300 nan 0.000 0.558 261 S N -0.257 115.662 115.700 0.366 0.000 2.402 261 S HA -0.225 4.244 4.470 -0.002 0.000 0.229 261 S C 2.070 176.890 174.600 0.366 0.000 1.021 261 S CA 0.697 59.082 58.200 0.308 0.000 0.974 261 S CB -0.994 62.456 63.200 0.418 0.000 0.800 261 S HN 0.308 nan 8.310 nan 0.000 0.484 262 F N 3.256 123.323 119.950 0.195 0.000 2.113 262 F HA 0.200 4.726 4.527 -0.002 0.000 0.297 262 F C 2.468 178.335 175.800 0.112 0.000 1.103 262 F CA 0.702 58.792 58.000 0.150 0.000 1.248 262 F CB -1.313 37.771 39.000 0.140 0.000 0.999 262 F HN 0.307 nan 8.300 nan 0.000 0.475 263 G N 0.530 109.446 108.800 0.194 0.000 2.418 263 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 263 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 263 G C 1.943 176.853 174.900 0.017 0.000 1.158 263 G CA 0.892 46.029 45.100 0.063 0.000 0.771 263 G HN 0.411 nan 8.290 nan 0.000 0.545 264 L N 0.686 121.957 121.223 0.081 0.000 2.017 264 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 264 L C 3.411 180.258 176.870 -0.039 0.000 1.073 264 L CA 1.159 55.992 54.840 -0.012 0.000 0.745 264 L CB -0.407 41.664 42.059 0.020 0.000 0.894 264 L HN 0.297 nan 8.230 nan 0.000 0.432 265 A N -0.895 121.971 122.820 0.077 0.000 1.933 265 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 265 A C 2.472 180.113 177.584 0.095 0.000 1.175 265 A CA 2.039 54.136 52.037 0.099 0.000 0.628 265 A CB -0.517 18.606 19.000 0.204 0.000 0.814 265 A HN 0.389 nan 8.150 nan 0.000 0.444 266 S N -0.606 115.152 115.700 0.097 0.000 2.406 266 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 266 S C 1.951 176.572 174.600 0.034 0.000 1.020 266 S CA 1.326 59.579 58.200 0.089 0.000 0.965 266 S CB -0.352 62.871 63.200 0.038 0.000 0.798 266 S HN 0.571 nan 8.310 nan 0.000 0.488 267 M N 1.364 120.820 119.600 -0.240 0.000 2.073 267 M HA -0.194 4.285 4.480 -0.002 0.000 0.258 267 M C 2.560 178.820 176.300 -0.067 0.000 1.070 267 M CA 1.814 56.799 55.300 -0.525 0.000 1.103 267 M CB -0.641 31.479 32.600 -0.801 0.000 1.321 267 M HN 0.425 nan 8.290 nan 0.000 0.405 268 A N 0.289 123.074 122.820 -0.058 0.000 1.902 268 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 268 A C 1.918 179.660 177.584 0.263 0.000 1.181 268 A CA 2.123 54.178 52.037 0.030 0.000 0.623 268 A CB -0.957 17.873 19.000 -0.283 0.000 0.818 268 A HN 0.525 nan 8.150 nan 0.000 0.443 269 N N 0.572 119.400 118.700 0.214 0.000 2.058 269 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 269 N C 2.076 177.750 175.510 0.274 0.000 1.037 269 N CA 2.336 55.552 53.050 0.276 0.000 0.848 269 N CB -0.382 38.261 38.487 0.260 0.000 1.021 269 N HN 0.530 nan 8.380 nan 0.000 0.422 270 S N 0.014 115.889 115.700 0.292 0.000 2.399 270 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 270 S C 2.189 177.048 174.600 0.431 0.000 1.022 270 S CA 1.222 59.629 58.200 0.345 0.000 0.983 270 S CB -0.651 62.828 63.200 0.466 0.000 0.803 270 S HN 0.417 nan 8.310 nan 0.000 0.480 271 A N 2.415 125.553 122.820 0.530 0.000 1.940 271 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 271 A C 2.607 180.433 177.584 0.403 0.000 1.176 271 A CA 2.455 54.846 52.037 0.590 0.000 0.631 271 A CB -1.898 17.441 19.000 0.566 0.000 0.814 271 A HN 0.834 nan 8.150 nan 0.000 0.446 272 T N -2.166 112.560 114.554 0.286 0.000 2.788 272 T HA 0.017 4.366 4.350 -0.002 0.000 0.268 272 T C 1.879 176.699 174.700 0.199 0.000 1.044 272 T CA 1.839 64.037 62.100 0.163 0.000 1.139 272 T CB -0.549 68.383 68.868 0.108 0.000 0.867 272 T HN 0.592 nan 8.240 nan 0.000 0.454 273 A N 0.507 123.421 122.820 0.156 0.000 1.897 273 A HA 0.237 4.557 4.320 -0.002 0.000 0.215 273 A C 2.007 179.610 177.584 0.031 0.000 1.181 273 A CA 0.871 52.934 52.037 0.042 0.000 0.620 273 A CB -1.030 17.929 19.000 -0.068 0.000 0.821 273 A HN 0.467 nan 8.150 nan 0.000 0.443 274 F N -1.580 118.317 119.950 -0.088 0.000 2.126 274 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 274 F C 2.213 178.032 175.800 0.031 0.000 1.096 274 F CA 1.821 59.737 58.000 -0.139 0.000 1.255 274 F CB -0.802 37.952 39.000 -0.409 0.000 0.997 274 F HN 0.413 nan 8.300 nan 0.000 0.479 275 Y N -0.450 119.974 120.300 0.208 0.000 2.145 275 Y HA -0.290 4.259 4.550 -0.000 0.000 0.286 275 Y C 2.944 178.894 175.900 0.085 0.000 1.145 275 Y CA 2.137 60.326 58.100 0.149 0.000 1.148 275 Y CB -0.663 37.880 38.460 0.138 0.000 0.981 275 Y HN 0.101 nan 8.280 nan 0.000 0.507 276 H N -0.689 118.469 119.070 0.146 0.000 2.491 276 H HA -0.050 4.505 4.556 -0.002 0.000 0.290 276 H C 1.836 177.117 175.328 -0.078 0.000 1.050 276 H CA 1.318 57.384 56.048 0.029 0.000 1.309 276 H CB -0.253 29.521 29.762 0.019 0.000 1.392 276 H HN 0.500 nan 8.280 nan 0.000 0.554 277 G N 0.029 108.822 108.800 -0.011 0.000 3.042 277 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.212 277 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.212 277 G C 0.410 175.225 174.900 -0.142 0.000 1.166 277 G CA 0.251 45.290 45.100 -0.102 0.000 0.767 277 G HN 0.446 nan 8.290 nan 0.000 0.546 278 N N -0.876 117.720 118.700 -0.174 0.000 2.738 278 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 278 N C -0.691 174.770 175.510 -0.082 0.000 1.047 278 N CA 0.621 53.564 53.050 -0.179 0.000 0.707 278 N CB -1.324 37.061 38.487 -0.170 0.000 0.937 278 N HN 0.104 nan 8.380 nan 0.000 0.545 279 V N 1.822 121.724 119.914 -0.020 0.000 2.409 279 V HA 0.413 4.532 4.120 -0.002 0.000 0.291 279 V C 1.113 177.361 176.094 0.256 0.000 1.020 279 V CA -0.739 61.616 62.300 0.092 0.000 0.848 279 V CB 1.568 33.410 31.823 0.033 0.000 0.990 279 V HN 0.340 nan 8.190 nan 0.000 0.430 280 L N 4.646 126.009 121.223 0.233 0.000 3.795 280 L HA -0.281 4.058 4.340 -0.002 0.000 0.489 280 L C 1.766 178.820 176.870 0.307 0.000 1.259 280 L CA 0.395 55.406 54.840 0.286 0.000 0.765 280 L CB -1.003 41.317 42.059 0.435 0.000 1.519 280 L HN 0.794 nan 8.230 nan 0.000 0.842 281 Q N 0.202 120.117 119.800 0.191 0.000 2.167 281 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 281 Q C 2.132 178.326 176.000 0.323 0.000 0.970 281 Q CA 1.579 57.519 55.803 0.228 0.000 0.855 281 Q CB 0.029 28.746 28.738 -0.036 0.000 0.911 281 Q HN 0.842 nan 8.270 nan 0.000 0.438 282 G N 0.373 109.305 108.800 0.219 0.000 2.404 282 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.215 282 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.215 282 G C 1.516 176.542 174.900 0.210 0.000 1.174 282 G CA 0.768 45.982 45.100 0.190 0.000 0.780 282 G HN 0.203 nan 8.290 nan 0.000 0.537 283 V N 2.005 122.030 119.914 0.186 0.000 2.332 283 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 283 V C 3.295 179.583 176.094 0.325 0.000 1.055 283 V CA 2.440 64.826 62.300 0.143 0.000 1.038 283 V CB -0.647 31.196 31.823 0.032 0.000 0.651 283 V HN 0.630 nan 8.190 nan 0.000 0.450 284 S N 0.011 116.001 115.700 0.483 0.000 2.383 284 S HA -0.136 4.333 4.470 -0.002 0.000 0.227 284 S C 1.959 176.795 174.600 0.393 0.000 1.026 284 S CA 1.581 60.129 58.200 0.580 0.000 0.981 284 S CB -0.623 62.971 63.200 0.656 0.000 0.818 284 S HN 0.533 nan 8.310 nan 0.000 0.472 285 I N 0.816 121.580 120.570 0.324 0.000 2.179 285 I HA -0.089 4.080 4.170 -0.002 0.000 0.242 285 I C 2.401 178.646 176.117 0.214 0.000 1.088 285 I CA 1.768 63.188 61.300 0.200 0.000 1.357 285 I CB -0.501 37.597 38.000 0.164 0.000 1.051 285 I HN 0.350 nan 8.210 nan 0.000 0.409 286 F N 2.036 122.053 119.950 0.112 0.000 2.095 286 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 286 F C 2.447 178.313 175.800 0.110 0.000 1.104 286 F CA 1.604 59.650 58.000 0.076 0.000 1.232 286 F CB -0.458 38.535 39.000 -0.010 0.000 0.987 286 F HN -0.004 nan 8.300 nan 0.000 0.475 287 A N 0.092 122.902 122.820 -0.017 0.000 1.902 287 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 287 A C 2.194 179.722 177.584 -0.094 0.000 1.181 287 A CA 1.656 53.608 52.037 -0.142 0.000 0.623 287 A CB -1.676 17.411 19.000 0.146 0.000 0.818 287 A HN 0.583 nan 8.150 nan 0.000 0.443 288 F N 0.391 120.290 119.950 -0.086 0.000 2.146 288 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 288 F C 2.273 177.984 175.800 -0.148 0.000 1.096 288 F CA 1.896 59.824 58.000 -0.121 0.000 1.275 288 F CB -0.119 38.793 39.000 -0.146 0.000 1.008 288 F HN 0.034 nan 8.300 nan 0.000 0.480 289 V N -0.080 119.833 119.914 -0.002 0.000 2.307 289 V HA -0.278 3.841 4.120 -0.002 0.000 0.245 289 V C 2.157 178.146 176.094 -0.175 0.000 1.045 289 V CA 1.960 64.224 62.300 -0.060 0.000 1.024 289 V CB -0.965 30.864 31.823 0.010 0.000 0.651 289 V HN 0.447 nan 8.190 nan 0.000 0.449 290 F N 1.299 120.977 119.950 -0.453 0.000 2.069 290 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 290 F C 2.628 178.213 175.800 -0.358 0.000 1.113 290 F CA 2.159 59.865 58.000 -0.489 0.000 1.214 290 F CB -0.386 38.081 39.000 -0.889 0.000 0.978 290 F HN 0.074 nan 8.300 nan 0.000 0.474 291 S N 0.617 116.174 115.700 -0.238 0.000 2.359 291 S HA -0.231 4.238 4.470 -0.002 0.000 0.224 291 S C 1.829 176.240 174.600 -0.315 0.000 1.035 291 S CA 1.505 59.542 58.200 -0.271 0.000 1.018 291 S CB -0.580 62.475 63.200 -0.243 0.000 0.876 291 S HN 0.501 nan 8.310 nan 0.000 0.448 292 N N 0.855 119.360 118.700 -0.324 0.000 2.188 292 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 292 N C 1.784 177.180 175.510 -0.190 0.000 1.018 292 N CA 1.032 53.960 53.050 -0.204 0.000 0.858 292 N CB -0.324 38.082 38.487 -0.135 0.000 0.989 292 N HN 0.199 nan 8.380 nan 0.000 0.426 293 V N 1.928 121.690 119.914 -0.253 0.000 2.343 293 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 293 V C 2.468 178.360 176.094 -0.336 0.000 1.051 293 V CA 1.274 63.417 62.300 -0.262 0.000 1.036 293 V CB -0.324 31.334 31.823 -0.274 0.000 0.654 293 V HN 0.268 nan 8.190 nan 0.000 0.451 294 M N -0.835 118.473 119.600 -0.486 0.000 2.132 294 M HA -0.062 4.418 4.480 -0.002 0.000 0.263 294 M C 2.190 178.267 176.300 -0.371 0.000 1.065 294 M CA 1.834 56.836 55.300 -0.496 0.000 1.122 294 M CB -0.988 31.220 32.600 -0.652 0.000 1.365 294 M HN 0.280 nan 8.290 nan 0.000 0.411 295 I N -0.312 120.077 120.570 -0.301 0.000 2.394 295 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 295 I C 2.520 178.504 176.117 -0.222 0.000 1.136 295 I CA 1.094 62.233 61.300 -0.267 0.000 1.425 295 I CB -0.890 37.036 38.000 -0.124 0.000 1.079 295 I HN 0.317 nan 8.210 nan 0.000 0.425 296 G N 1.268 109.968 108.800 -0.167 0.000 2.418 296 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 296 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 296 G C 1.703 176.524 174.900 -0.132 0.000 1.158 296 G CA 0.498 45.531 45.100 -0.113 0.000 0.771 296 G HN 0.266 nan 8.290 nan 0.000 0.545 297 L N -0.108 121.000 121.223 -0.191 0.000 2.083 297 L HA -0.003 4.336 4.340 -0.002 0.000 0.209 297 L C 2.910 179.661 176.870 -0.198 0.000 1.083 297 L CA 0.469 55.198 54.840 -0.185 0.000 0.752 297 L CB -0.409 41.516 42.059 -0.224 0.000 0.899 297 L HN 0.187 nan 8.230 nan 0.000 0.433 298 L N -0.967 120.059 121.223 -0.328 0.000 2.042 298 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 298 L C 2.548 179.315 176.870 -0.172 0.000 1.076 298 L CA 0.970 55.516 54.840 -0.490 0.000 0.749 298 L CB -0.586 40.752 42.059 -1.201 0.000 0.893 298 L HN 0.064 nan 8.230 nan 0.000 0.432 299 V N 0.093 119.979 119.914 -0.045 0.000 2.295 299 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 299 V C 2.372 178.544 176.094 0.130 0.000 1.049 299 V CA 1.694 64.114 62.300 0.199 0.000 1.024 299 V CB -0.357 31.557 31.823 0.152 0.000 0.648 299 V HN 0.346 nan 8.190 nan 0.000 0.447 300 L N -1.259 119.989 121.223 0.042 0.000 2.093 300 L HA -0.183 4.157 4.340 -0.002 0.000 0.208 300 L C 2.481 179.401 176.870 0.084 0.000 1.085 300 L CA 1.571 56.437 54.840 0.043 0.000 0.755 300 L CB -0.431 41.622 42.059 -0.009 0.000 0.904 300 L HN 0.310 nan 8.230 nan 0.000 0.435 301 M N -1.191 118.447 119.600 0.063 0.000 2.319 301 M HA -0.129 4.351 4.480 -0.002 0.000 0.265 301 M C 2.090 178.535 176.300 0.241 0.000 1.068 301 M CA 1.435 56.802 55.300 0.111 0.000 1.118 301 M CB -0.347 32.273 32.600 0.033 0.000 1.395 301 M HN 0.200 nan 8.290 nan 0.000 0.435 302 T N 0.713 115.429 114.554 0.269 0.000 2.896 302 T HA 0.053 4.402 4.350 -0.002 0.000 0.263 302 T C 1.732 176.543 174.700 0.184 0.000 1.050 302 T CA 0.881 63.192 62.100 0.351 0.000 1.140 302 T CB -0.089 69.101 68.868 0.537 0.000 0.877 302 T HN 0.284 nan 8.240 nan 0.000 0.457 303 I N 0.244 120.894 120.570 0.132 0.000 2.179 303 I HA -0.177 3.992 4.170 -0.002 0.000 0.242 303 I C 2.243 178.401 176.117 0.068 0.000 1.088 303 I CA 1.435 62.763 61.300 0.046 0.000 1.357 303 I CB -0.385 37.644 38.000 0.047 0.000 1.051 303 I HN 0.219 nan 8.210 nan 0.000 0.409 304 Y N 1.964 122.274 120.300 0.017 0.000 2.081 304 Y HA -0.363 4.185 4.550 -0.003 0.000 0.280 304 Y C 2.632 178.546 175.900 0.023 0.000 1.163 304 Y CA 2.035 60.144 58.100 0.015 0.000 1.135 304 Y CB -0.277 38.194 38.460 0.020 0.000 0.970 304 Y HN -0.041 nan 8.280 nan 0.000 0.498 305 K N -0.031 120.439 120.400 0.116 0.000 2.152 305 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 305 K C 2.071 178.648 176.600 -0.037 0.000 1.048 305 K CA 1.612 57.926 56.287 0.045 0.000 0.933 305 K CB -0.313 32.321 32.500 0.222 0.000 0.721 305 K HN 0.447 nan 8.250 nan 0.000 0.447 306 L N 0.272 121.459 121.223 -0.061 0.000 2.072 306 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 306 L C 2.041 178.826 176.870 -0.142 0.000 1.079 306 L CA 1.451 56.199 54.840 -0.153 0.000 0.752 306 L CB -0.420 41.465 42.059 -0.289 0.000 0.906 306 L HN 0.323 nan 8.230 nan 0.000 0.436 307 T N -3.333 111.130 114.554 -0.152 0.000 3.496 307 T HA -0.023 4.326 4.350 -0.002 0.000 0.253 307 T C 0.950 175.539 174.700 -0.185 0.000 1.134 307 T CA 0.421 62.434 62.100 -0.147 0.000 0.993 307 T CB -0.208 68.586 68.868 -0.124 0.000 1.018 307 T HN 0.330 nan 8.240 nan 0.000 0.571 308 K N -0.575 119.713 120.400 -0.187 0.000 2.608 308 K HA 0.336 4.655 4.320 -0.002 0.000 0.209 308 K C 1.055 177.592 176.600 -0.105 0.000 1.369 308 K CA 0.034 56.216 56.287 -0.175 0.000 1.029 308 K CB 0.965 33.295 32.500 -0.283 0.000 1.139 308 K HN 0.304 nan 8.250 nan 0.000 0.623 309 G N 2.616 111.369 108.800 -0.079 0.000 2.160 309 G HA2 -0.291 3.669 3.960 -0.002 0.000 0.244 309 G HA3 -0.291 3.669 3.960 -0.002 0.000 0.244 309 G C -0.017 174.864 174.900 -0.032 0.000 1.022 309 G CA 0.137 45.211 45.100 -0.043 0.000 0.741 309 G HN 0.374 nan 8.290 nan 0.000 0.508 310 Q N -1.230 118.558 119.800 -0.021 0.000 2.263 310 Q HA 0.591 4.931 4.340 -0.002 0.000 0.337 310 Q C 0.900 176.929 176.000 0.049 0.000 0.906 310 Q CA -0.550 55.253 55.803 0.000 0.000 1.124 310 Q CB 0.317 29.057 28.738 0.002 0.000 1.255 310 Q HN 0.547 nan 8.270 nan 0.000 0.435 311 F N -0.568 119.262 119.950 -0.199 0.000 2.534 311 F HA 0.310 4.837 4.527 -0.001 0.000 0.274 311 F C 0.034 175.565 175.800 -0.449 0.000 0.917 311 F CA -0.299 57.499 58.000 -0.335 0.000 1.145 311 F CB 0.638 39.275 39.000 -0.605 0.000 1.145 311 F HN -0.013 nan 8.300 nan 0.000 0.746 312 F N 1.662 121.445 119.950 -0.278 0.000 2.368 312 F HA 0.295 4.822 4.527 -0.001 0.000 0.308 312 F C 0.622 176.099 175.800 -0.538 0.000 1.198 312 F CA -0.727 56.873 58.000 -0.666 0.000 1.130 312 F CB 0.009 38.466 39.000 -0.906 0.000 1.300 312 F HN -0.188 nan 8.300 nan 0.000 0.537 313 L N 0.000 121.008 121.223 -0.358 0.000 2.949 313 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 313 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 313 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502