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 1hzd_1_F DATA FIRST_RESID 75 DATA SEQUENCE DELRVRHLEE ENRGIVVLGI NRAYGKNSLS KNLIKMLSKA VDALKSDKKV DATA SEQUENCE RTIIIRSEVP GIFCAGADLK ERAKMSSSEV GPFVSKIRAV INDIANLPVP DATA SEQUENCE TIAAIDGLAL GGGLELALAC DIRVAASSAK MGLVETKLAI IPGGGGTQRL DATA SEQUENCE PRAIGMSLAK ELIFSARVLD GKEAKAVGLI SHVLEQNQEG DAAYRKALDL DATA SEQUENCE AREFLPQGPV AMRVAKLAIN QGMEVDLVTG LAIEEACYAQ TIPTKDRLEG DATA SEQUENCE LLAFKEKRPP RYKGE 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 75 D HA 0.000 nan 4.640 nan 0.000 0.175 75 D C 0.000 176.313 176.300 0.022 0.000 2.045 75 D CA 0.000 54.013 54.000 0.022 0.000 0.868 75 D CB 0.000 40.819 40.800 0.032 0.000 0.688 76 E N 0.451 120.669 120.200 0.030 0.000 2.268 76 E HA -0.054 4.299 4.350 0.004 0.000 0.195 76 E C 0.463 177.064 176.600 0.001 0.000 0.995 76 E CA 0.714 57.131 56.400 0.028 0.000 0.836 76 E CB 0.708 30.430 29.700 0.036 0.000 0.763 76 E HN 0.075 nan 8.360 nan 0.000 0.491 77 L N 0.972 122.194 121.223 -0.002 0.000 2.457 77 L HA 0.296 4.639 4.340 0.004 0.000 0.266 77 L C -1.214 175.650 176.870 -0.010 0.000 0.979 77 L CA -0.488 54.343 54.840 -0.014 0.000 0.857 77 L CB 1.363 43.416 42.059 -0.011 0.000 1.213 77 L HN -0.322 nan 8.230 nan 0.000 0.418 78 R N 3.142 123.630 120.500 -0.020 0.000 2.221 78 R HA 0.679 5.021 4.340 0.004 0.000 0.327 78 R C -1.014 175.279 176.300 -0.013 0.000 1.033 78 R CA -0.334 55.758 56.100 -0.014 0.000 0.887 78 R CB 1.604 31.890 30.300 -0.024 0.000 1.057 78 R HN 0.405 nan 8.270 nan 0.000 0.455 79 V N 4.993 124.910 119.914 0.004 0.000 2.334 79 V HA 0.440 4.563 4.120 0.004 0.000 0.281 79 V C 0.089 176.194 176.094 0.019 0.000 1.016 79 V CA -0.701 61.599 62.300 -0.000 0.000 0.832 79 V CB 1.184 33.018 31.823 0.018 0.000 0.999 79 V HN 0.645 nan 8.190 nan 0.000 0.439 80 R N 3.289 123.781 120.500 -0.013 0.000 2.514 80 R HA 0.530 4.872 4.340 0.004 0.000 0.301 80 R C -0.751 175.522 176.300 -0.044 0.000 0.962 80 R CA -0.752 55.361 56.100 0.020 0.000 0.882 80 R CB 1.761 32.078 30.300 0.029 0.000 1.143 80 R HN 0.674 nan 8.270 nan 0.000 0.452 81 H N 4.269 123.357 119.070 0.031 0.000 2.690 81 H HA 0.196 4.754 4.556 0.005 0.000 0.280 81 H C 0.300 175.647 175.328 0.032 0.000 1.138 81 H CA -0.315 55.752 56.048 0.031 0.000 1.241 81 H CB 0.696 30.472 29.762 0.024 0.000 1.394 81 H HN 0.275 nan 8.280 nan 0.000 0.489 82 L N 2.143 123.423 121.223 0.095 0.000 2.479 82 L HA 0.033 4.376 4.340 0.004 0.000 0.270 82 L C 0.948 177.862 176.870 0.073 0.000 1.236 82 L CA 0.395 55.280 54.840 0.076 0.000 0.823 82 L CB 0.437 42.529 42.059 0.054 0.000 1.098 82 L HN 0.523 nan 8.230 nan 0.000 0.500 83 E N 0.081 120.312 120.200 0.052 0.000 2.458 83 E HA 0.374 4.727 4.350 0.004 0.000 0.250 83 E C -0.192 176.423 176.600 0.026 0.000 0.883 83 E CA -0.726 55.698 56.400 0.041 0.000 0.868 83 E CB 0.901 30.623 29.700 0.036 0.000 1.593 83 E HN 0.510 nan 8.360 nan 0.000 0.410 84 E N 0.775 120.987 120.200 0.020 0.000 3.259 84 E HA -0.264 4.089 4.350 0.004 0.000 0.332 84 E C 1.173 177.777 176.600 0.007 0.000 1.477 84 E CA 1.503 57.909 56.400 0.011 0.000 1.742 84 E CB -1.125 28.580 29.700 0.008 0.000 1.842 84 E HN 0.788 nan 8.360 nan 0.000 0.499 85 E N 2.008 122.207 120.200 -0.002 0.000 2.333 85 E HA -0.129 4.224 4.350 0.004 0.000 0.198 85 E C 0.912 177.505 176.600 -0.012 0.000 1.007 85 E CA 1.663 58.057 56.400 -0.009 0.000 0.845 85 E CB -0.570 29.119 29.700 -0.019 0.000 0.766 85 E HN 0.493 nan 8.360 nan 0.000 0.507 86 N N 0.578 119.275 118.700 -0.006 0.000 2.270 86 N HA 0.045 4.787 4.740 0.004 0.000 0.198 86 N C 0.140 175.659 175.510 0.016 0.000 1.117 86 N CA -0.368 52.678 53.050 -0.007 0.000 0.845 86 N CB 0.305 38.787 38.487 -0.009 0.000 0.980 86 N HN 0.013 nan 8.380 nan 0.000 0.486 87 R N 0.622 121.137 120.500 0.024 0.000 2.502 87 R HA 0.063 4.406 4.340 0.004 0.000 0.292 87 R C 0.861 177.190 176.300 0.048 0.000 0.998 87 R CA 1.201 57.326 56.100 0.042 0.000 1.056 87 R CB 0.006 30.328 30.300 0.037 0.000 0.939 87 R HN 0.322 nan 8.270 nan 0.000 0.411 88 G N 3.906 112.746 108.800 0.067 0.000 2.231 88 G HA2 -0.218 3.745 3.960 0.004 0.000 0.206 88 G HA3 -0.218 3.745 3.960 0.004 0.000 0.206 88 G C 0.118 175.051 174.900 0.056 0.000 0.996 88 G CA -0.237 44.905 45.100 0.070 0.000 0.645 88 G HN 0.544 nan 8.290 nan 0.000 0.498 89 I N 1.681 122.273 120.570 0.037 0.000 2.365 89 I HA 0.536 4.708 4.170 0.004 0.000 0.291 89 I C 0.097 176.204 176.117 -0.017 0.000 1.004 89 I CA -0.943 60.366 61.300 0.015 0.000 1.311 89 I CB 1.797 39.797 38.000 0.000 0.000 1.401 89 I HN -0.103 nan 8.210 nan 0.000 0.491 90 V N 7.302 127.184 119.914 -0.054 0.000 2.495 90 V HA 0.411 4.533 4.120 0.004 0.000 0.298 90 V C -0.167 175.889 176.094 -0.062 0.000 1.031 90 V CA -0.637 61.568 62.300 -0.159 0.000 0.871 90 V CB 2.203 33.847 31.823 -0.297 0.000 0.988 90 V HN 0.378 nan 8.190 nan 0.000 0.432 91 V N 5.952 125.839 119.914 -0.044 0.000 2.459 91 V HA 0.509 4.632 4.120 0.004 0.000 0.295 91 V C -0.611 175.475 176.094 -0.013 0.000 1.029 91 V CA -0.671 61.644 62.300 0.024 0.000 0.874 91 V CB 1.751 33.631 31.823 0.094 0.000 0.985 91 V HN 0.592 nan 8.190 nan 0.000 0.438 92 L N 4.285 125.507 121.223 -0.000 0.000 2.294 92 L HA 0.805 5.147 4.340 0.004 0.000 0.283 92 L C 0.479 177.331 176.870 -0.031 0.000 1.015 92 L CA 0.329 55.158 54.840 -0.018 0.000 0.831 92 L CB 1.260 43.312 42.059 -0.012 0.000 1.217 92 L HN 0.784 nan 8.230 nan 0.000 0.420 93 G N 5.156 113.924 108.800 -0.052 0.000 2.415 93 G HA2 0.599 4.562 3.960 0.004 0.000 0.327 93 G HA3 0.599 4.562 3.960 0.004 0.000 0.327 93 G C -0.672 174.177 174.900 -0.085 0.000 1.182 93 G CA -0.505 44.546 45.100 -0.082 0.000 0.924 93 G HN 0.478 nan 8.290 nan 0.000 0.470 94 I N 1.858 122.359 120.570 -0.115 0.000 2.312 94 I HA 0.165 4.337 4.170 0.004 0.000 0.291 94 I C -0.191 175.874 176.117 -0.086 0.000 1.031 94 I CA -0.597 60.636 61.300 -0.111 0.000 1.293 94 I CB 1.568 39.461 38.000 -0.177 0.000 1.403 94 I HN 0.357 nan 8.210 nan 0.000 0.484 95 N N 6.516 125.184 118.700 -0.054 0.000 2.904 95 N HA 0.298 5.041 4.740 0.004 0.000 0.257 95 N C -0.565 174.941 175.510 -0.007 0.000 1.363 95 N CA -0.391 52.634 53.050 -0.042 0.000 0.856 95 N CB 0.398 38.862 38.487 -0.038 0.000 1.166 95 N HN 0.440 nan 8.380 nan 0.000 0.499 96 R N 1.260 121.758 120.500 -0.003 0.000 2.701 96 R HA 0.324 4.666 4.340 0.004 0.000 0.281 96 R C 0.712 177.034 176.300 0.037 0.000 1.367 96 R CA -0.146 55.994 56.100 0.066 0.000 1.510 96 R CB 0.500 30.845 30.300 0.075 0.000 1.306 96 R HN 0.378 nan 8.270 nan 0.000 0.682 97 A N 0.257 123.044 122.820 -0.055 0.000 1.986 97 A HA -0.240 4.082 4.320 0.004 0.000 0.220 97 A C 1.184 178.754 177.584 -0.024 0.000 1.171 97 A CA 1.328 53.319 52.037 -0.075 0.000 0.640 97 A CB -0.395 18.517 19.000 -0.148 0.000 0.811 97 A HN 0.523 nan 8.150 nan 0.000 0.451 98 Y N -0.251 120.042 120.300 -0.012 0.000 2.062 98 Y HA -0.208 4.344 4.550 0.004 0.000 0.273 98 Y C 2.154 178.051 175.900 -0.006 0.000 1.206 98 Y CA 1.522 59.617 58.100 -0.009 0.000 1.125 98 Y CB -0.641 37.813 38.460 -0.009 0.000 0.951 98 Y HN 0.348 nan 8.280 nan 0.000 0.501 99 G N -1.307 107.594 108.800 0.169 0.000 4.828 99 G HA2 0.276 4.239 3.960 0.004 0.000 0.294 99 G HA3 0.276 4.239 3.960 0.004 0.000 0.294 99 G C -0.268 174.665 174.900 0.055 0.000 1.288 99 G CA -0.470 44.685 45.100 0.091 0.000 0.987 99 G HN 0.178 nan 8.290 nan 0.000 0.587 100 K N 0.936 121.360 120.400 0.041 0.000 3.156 100 K HA -0.227 4.095 4.320 0.004 0.000 0.266 100 K C 0.449 177.056 176.600 0.011 0.000 0.966 100 K CA 0.408 56.709 56.287 0.024 0.000 0.719 100 K CB -0.822 31.696 32.500 0.029 0.000 1.333 100 K HN 0.469 nan 8.250 nan 0.000 0.468 101 N N -1.035 117.666 118.700 0.002 0.000 2.678 101 N HA -0.194 4.548 4.740 0.004 0.000 0.249 101 N C 0.057 175.554 175.510 -0.022 0.000 1.119 101 N CA 1.682 54.715 53.050 -0.028 0.000 0.718 101 N CB -1.233 37.201 38.487 -0.089 0.000 1.060 101 N HN 0.760 nan 8.380 nan 0.000 0.552 102 S N -0.455 115.253 115.700 0.013 0.000 2.563 102 S HA 0.153 4.625 4.470 0.004 0.000 0.284 102 S C 0.879 175.500 174.600 0.034 0.000 1.331 102 S CA -0.523 57.693 58.200 0.028 0.000 1.047 102 S CB 0.802 64.028 63.200 0.043 0.000 0.859 102 S HN 0.296 nan 8.310 nan 0.000 0.514 103 L N 3.389 124.643 121.223 0.051 0.000 2.382 103 L HA 0.151 4.494 4.340 0.004 0.000 0.259 103 L C 1.163 178.132 176.870 0.165 0.000 1.291 103 L CA -0.525 54.356 54.840 0.068 0.000 1.176 103 L CB -1.213 40.867 42.059 0.036 0.000 1.373 103 L HN 0.871 nan 8.230 nan 0.000 0.426 104 S N -0.099 115.677 115.700 0.126 0.000 2.608 104 S HA 0.101 4.574 4.470 0.004 0.000 0.261 104 S C 1.155 175.879 174.600 0.206 0.000 1.314 104 S CA -0.641 57.642 58.200 0.138 0.000 0.992 104 S CB 1.528 64.760 63.200 0.054 0.000 0.935 104 S HN 0.495 nan 8.310 nan 0.000 0.564 105 K N 1.389 121.887 120.400 0.163 0.000 2.074 105 K HA -0.204 4.119 4.320 0.004 0.000 0.209 105 K C 1.865 178.543 176.600 0.130 0.000 1.048 105 K CA 2.135 58.547 56.287 0.209 0.000 0.926 105 K CB -0.732 31.791 32.500 0.038 0.000 0.713 105 K HN 0.695 nan 8.250 nan 0.000 0.444 106 N N 0.244 118.984 118.700 0.066 0.000 2.135 106 N HA -0.136 4.607 4.740 0.004 0.000 0.186 106 N C 1.748 177.282 175.510 0.039 0.000 1.027 106 N CA 1.304 54.378 53.050 0.040 0.000 0.849 106 N CB -0.204 38.291 38.487 0.015 0.000 1.002 106 N HN 0.259 nan 8.380 nan 0.000 0.425 107 L N 1.617 122.864 121.223 0.041 0.000 2.079 107 L HA -0.024 4.319 4.340 0.004 0.000 0.210 107 L C 2.191 179.073 176.870 0.021 0.000 1.081 107 L CA 1.201 56.056 54.840 0.025 0.000 0.752 107 L CB -0.543 41.528 42.059 0.020 0.000 0.896 107 L HN 0.200 nan 8.230 nan 0.000 0.433 108 I N -0.706 119.889 120.570 0.041 0.000 2.252 108 I HA -0.302 3.871 4.170 0.004 0.000 0.245 108 I C 2.562 178.688 176.117 0.015 0.000 1.102 108 I CA 1.472 62.783 61.300 0.017 0.000 1.385 108 I CB -0.399 37.615 38.000 0.023 0.000 1.064 108 I HN 0.307 nan 8.210 nan 0.000 0.414 109 K N 1.100 121.521 120.400 0.035 0.000 2.026 109 K HA -0.186 4.137 4.320 0.004 0.000 0.208 109 K C 2.230 178.840 176.600 0.015 0.000 1.048 109 K CA 1.536 57.838 56.287 0.026 0.000 0.929 109 K CB -0.041 32.479 32.500 0.033 0.000 0.713 109 K HN 0.197 nan 8.250 nan 0.000 0.439 110 M N 0.534 120.143 119.600 0.014 0.000 2.117 110 M HA -0.175 4.307 4.480 0.004 0.000 0.262 110 M C 2.233 178.535 176.300 0.004 0.000 1.065 110 M CA 1.054 56.359 55.300 0.009 0.000 1.114 110 M CB -0.280 32.325 32.600 0.009 0.000 1.361 110 M HN 0.182 nan 8.290 nan 0.000 0.408 111 L N -0.198 121.023 121.223 -0.002 0.000 2.012 111 L HA -0.182 4.160 4.340 0.004 0.000 0.210 111 L C 2.611 179.477 176.870 -0.006 0.000 1.073 111 L CA 2.075 56.909 54.840 -0.010 0.000 0.748 111 L CB -0.920 41.127 42.059 -0.020 0.000 0.891 111 L HN 0.241 nan 8.230 nan 0.000 0.431 112 S N -1.077 114.619 115.700 -0.006 0.000 2.399 112 S HA -0.275 4.197 4.470 0.004 0.000 0.231 112 S C 2.179 176.780 174.600 0.002 0.000 1.022 112 S CA 1.735 59.932 58.200 -0.005 0.000 0.983 112 S CB -0.303 62.893 63.200 -0.006 0.000 0.803 112 S HN 0.532 nan 8.310 nan 0.000 0.480 113 K N 0.592 120.996 120.400 0.006 0.000 2.057 113 K HA 0.076 4.398 4.320 0.004 0.000 0.206 113 K C 2.154 178.762 176.600 0.013 0.000 1.050 113 K CA 1.222 57.515 56.287 0.010 0.000 0.935 113 K CB -0.562 31.945 32.500 0.012 0.000 0.715 113 K HN 0.354 nan 8.250 nan 0.000 0.439 114 A N 0.397 123.224 122.820 0.012 0.000 1.873 114 A HA -0.080 4.242 4.320 0.004 0.000 0.215 114 A C 2.246 179.838 177.584 0.014 0.000 1.186 114 A CA 1.586 53.632 52.037 0.015 0.000 0.616 114 A CB -0.698 18.308 19.000 0.009 0.000 0.823 114 A HN 0.153 nan 8.150 nan 0.000 0.442 115 V N 0.791 120.710 119.914 0.008 0.000 2.287 115 V HA -0.282 3.841 4.120 0.004 0.000 0.248 115 V C 2.162 178.263 176.094 0.011 0.000 1.053 115 V CA 2.493 64.798 62.300 0.007 0.000 1.027 115 V CB -0.990 30.834 31.823 0.002 0.000 0.646 115 V HN 0.518 nan 8.190 nan 0.000 0.447 116 D N 0.383 120.789 120.400 0.010 0.000 2.144 116 D HA -0.104 4.539 4.640 0.004 0.000 0.199 116 D C 2.153 178.463 176.300 0.017 0.000 0.984 116 D CA 1.503 55.510 54.000 0.011 0.000 0.834 116 D CB -0.361 40.444 40.800 0.009 0.000 0.955 116 D HN 0.448 nan 8.370 nan 0.000 0.465 117 A N 0.178 123.011 122.820 0.023 0.000 1.930 117 A HA -0.072 4.251 4.320 0.004 0.000 0.217 117 A C 2.162 179.771 177.584 0.041 0.000 1.175 117 A CA 0.774 52.831 52.037 0.033 0.000 0.627 117 A CB -0.674 18.350 19.000 0.040 0.000 0.815 117 A HN 0.221 nan 8.150 nan 0.000 0.443 118 L N -0.734 120.511 121.223 0.036 0.000 2.291 118 L HA -0.139 4.204 4.340 0.004 0.000 0.214 118 L C 2.342 179.231 176.870 0.032 0.000 1.120 118 L CA 1.049 55.912 54.840 0.038 0.000 0.799 118 L CB -0.279 41.792 42.059 0.020 0.000 0.925 118 L HN 0.370 nan 8.230 nan 0.000 0.446 119 K N -0.104 120.310 120.400 0.024 0.000 2.097 119 K HA -0.115 4.208 4.320 0.004 0.000 0.206 119 K C 1.960 178.572 176.600 0.020 0.000 1.049 119 K CA 1.702 58.000 56.287 0.018 0.000 0.933 119 K CB -0.141 32.367 32.500 0.012 0.000 0.717 119 K HN 0.335 nan 8.250 nan 0.000 0.442 120 S N 0.356 116.070 115.700 0.024 0.000 2.577 120 S HA 0.005 4.478 4.470 0.004 0.000 0.219 120 S C 0.238 174.857 174.600 0.032 0.000 0.962 120 S CA -0.431 57.782 58.200 0.023 0.000 0.921 120 S CB 0.065 63.277 63.200 0.019 0.000 0.789 120 S HN 0.062 nan 8.310 nan 0.000 0.497 121 D N 3.410 123.838 120.400 0.047 0.000 2.344 121 D HA 0.078 4.721 4.640 0.004 0.000 0.253 121 D C 0.985 177.320 176.300 0.059 0.000 1.255 121 D CA -0.053 53.989 54.000 0.070 0.000 0.894 121 D CB 0.837 41.705 40.800 0.113 0.000 1.067 121 D HN 0.555 nan 8.370 nan 0.000 0.492 122 K N 2.680 123.107 120.400 0.046 0.000 2.487 122 K HA -0.022 4.300 4.320 0.004 0.000 0.192 122 K C 1.194 177.820 176.600 0.044 0.000 1.027 122 K CA 0.316 56.625 56.287 0.036 0.000 1.054 122 K CB 0.183 32.697 32.500 0.023 0.000 0.824 122 K HN 0.296 nan 8.250 nan 0.000 0.510 123 K N 0.284 120.722 120.400 0.064 0.000 2.365 123 K HA 0.116 4.439 4.320 0.004 0.000 0.195 123 K C 0.312 176.964 176.600 0.087 0.000 1.079 123 K CA -0.289 56.040 56.287 0.070 0.000 0.979 123 K CB 0.153 32.695 32.500 0.070 0.000 0.929 123 K HN -0.105 nan 8.250 nan 0.000 0.523 124 V N 2.947 122.922 119.914 0.103 0.000 2.694 124 V HA 0.004 4.127 4.120 0.004 0.000 0.306 124 V C 1.002 177.134 176.094 0.063 0.000 1.054 124 V CA 0.309 62.658 62.300 0.083 0.000 1.161 124 V CB 0.730 32.589 31.823 0.059 0.000 0.916 124 V HN 0.379 nan 8.190 nan 0.000 0.490 125 R N 1.326 121.865 120.500 0.066 0.000 2.419 125 R HA 0.282 4.625 4.340 0.004 0.000 0.235 125 R C -0.200 176.157 176.300 0.095 0.000 0.899 125 R CA 0.143 56.286 56.100 0.073 0.000 1.048 125 R CB 1.055 31.406 30.300 0.084 0.000 1.182 125 R HN 0.777 nan 8.270 nan 0.000 0.544 126 T N 0.540 115.148 114.554 0.090 0.000 3.087 126 T HA 0.405 4.757 4.350 0.004 0.000 0.351 126 T C -1.330 173.413 174.700 0.072 0.000 1.520 126 T CA -0.520 61.652 62.100 0.121 0.000 1.111 126 T CB 2.185 71.171 68.868 0.197 0.000 1.353 126 T HN -0.058 nan 8.240 nan 0.000 0.481 127 I N 2.787 123.401 120.570 0.074 0.000 2.509 127 I HA 0.583 4.756 4.170 0.004 0.000 0.293 127 I C -0.795 175.364 176.117 0.071 0.000 1.020 127 I CA -0.942 60.387 61.300 0.048 0.000 1.088 127 I CB 1.912 39.931 38.000 0.033 0.000 1.267 127 I HN 0.473 nan 8.210 nan 0.000 0.430 128 I N 6.525 127.139 120.570 0.074 0.000 2.406 128 I HA 0.449 4.621 4.170 0.004 0.000 0.290 128 I C -0.561 175.631 176.117 0.125 0.000 0.999 128 I CA -0.531 60.836 61.300 0.112 0.000 1.124 128 I CB 1.897 39.980 38.000 0.139 0.000 1.289 128 I HN 0.328 nan 8.210 nan 0.000 0.441 129 I N 6.710 127.369 120.570 0.149 0.000 2.354 129 I HA 0.448 4.621 4.170 0.004 0.000 0.292 129 I C -0.186 176.071 176.117 0.233 0.000 0.989 129 I CA -0.496 60.892 61.300 0.146 0.000 1.188 129 I CB 1.243 39.334 38.000 0.152 0.000 1.342 129 I HN 0.664 nan 8.210 nan 0.000 0.457 130 R N 3.649 124.229 120.500 0.133 0.000 2.810 130 R HA 0.656 4.999 4.340 0.004 0.000 0.266 130 R C -1.104 175.183 176.300 -0.021 0.000 1.061 130 R CA -0.884 55.311 56.100 0.158 0.000 0.943 130 R CB 1.061 31.420 30.300 0.099 0.000 1.237 130 R HN 0.374 nan 8.270 nan 0.000 0.459 131 S N -0.911 114.792 115.700 0.006 0.000 2.454 131 S HA 0.299 4.772 4.470 0.004 0.000 0.306 131 S C -0.412 174.138 174.600 -0.084 0.000 1.100 131 S CA -0.677 57.480 58.200 -0.072 0.000 1.087 131 S CB 1.197 64.382 63.200 -0.024 0.000 1.019 131 S HN 0.678 nan 8.310 nan 0.000 0.480 132 E N 2.649 122.788 120.200 -0.101 0.000 2.403 132 E HA 0.199 4.552 4.350 0.004 0.000 0.188 132 E C -0.813 175.742 176.600 -0.076 0.000 1.056 132 E CA 0.012 56.348 56.400 -0.106 0.000 0.892 132 E CB 0.674 30.311 29.700 -0.104 0.000 1.049 132 E HN 0.399 nan 8.360 nan 0.000 0.465 133 V N 2.821 122.701 119.914 -0.058 0.000 2.305 133 V HA 0.216 4.338 4.120 0.004 0.000 0.275 133 V C -2.352 173.731 176.094 -0.019 0.000 1.020 133 V CA -2.151 60.123 62.300 -0.045 0.000 0.811 133 V CB 0.993 32.788 31.823 -0.047 0.000 1.031 133 V HN 0.043 nan 8.190 nan 0.000 0.439 134 P HA 0.093 nan 4.420 nan 0.000 0.263 134 P C 1.163 178.470 177.300 0.012 0.000 1.168 134 P CA 1.779 64.879 63.100 0.001 0.000 0.759 134 P CB 0.470 32.166 31.700 -0.006 0.000 0.782 135 G N 2.153 110.969 108.800 0.027 0.000 2.234 135 G HA2 -0.249 3.714 3.960 0.004 0.000 0.260 135 G HA3 -0.249 3.714 3.960 0.004 0.000 0.260 135 G C 0.085 175.014 174.900 0.049 0.000 0.987 135 G CA -0.052 45.067 45.100 0.033 0.000 0.625 135 G HN 0.529 nan 8.290 nan 0.000 0.532 136 I N -0.496 120.109 120.570 0.058 0.000 2.569 136 I HA 0.490 4.663 4.170 0.004 0.000 0.290 136 I C 0.710 176.902 176.117 0.125 0.000 1.088 136 I CA -1.040 60.308 61.300 0.080 0.000 1.047 136 I CB 1.669 39.693 38.000 0.040 0.000 1.237 136 I HN -0.013 nan 8.210 nan 0.000 0.421 137 F N 5.517 125.470 119.950 0.004 0.000 2.208 137 F HA 0.346 4.876 4.527 0.004 0.000 0.282 137 F C 0.559 176.363 175.800 0.007 0.000 1.071 137 F CA 0.082 58.085 58.000 0.005 0.000 1.228 137 F CB 0.605 39.612 39.000 0.011 0.000 1.088 137 F HN 0.488 nan 8.300 nan 0.000 0.512 138 C N 0.638 119.950 119.300 0.020 0.000 3.198 138 C HA 0.591 5.054 4.460 0.004 0.000 0.438 138 C C 0.647 175.677 174.990 0.066 0.000 0.952 138 C CA -0.463 58.509 59.018 -0.076 0.000 1.216 138 C CB 0.029 27.612 27.740 -0.262 0.000 1.594 138 C HN 0.698 nan 8.230 nan 0.000 0.598 139 A N 3.568 126.414 122.820 0.045 0.000 2.238 139 A HA 0.622 4.944 4.320 0.004 0.000 0.208 139 A C 1.501 179.118 177.584 0.056 0.000 1.177 139 A CA 1.602 53.674 52.037 0.059 0.000 0.804 139 A CB -0.745 18.284 19.000 0.047 0.000 0.823 139 A HN 2.863 nan 8.150 nan 0.000 0.482 140 G N -1.788 107.040 108.800 0.047 0.000 2.526 140 G HA2 0.392 4.355 3.960 0.004 0.000 0.250 140 G HA3 0.392 4.355 3.960 0.004 0.000 0.250 140 G C 0.163 175.097 174.900 0.057 0.000 1.289 140 G CA -0.463 44.666 45.100 0.049 0.000 0.947 140 G HN 1.616 nan 8.290 nan 0.000 0.517 141 A N -0.216 122.649 122.820 0.076 0.000 2.555 141 A HA 0.435 4.758 4.320 0.004 0.000 0.233 141 A C 0.606 178.260 177.584 0.116 0.000 1.060 141 A CA 1.191 53.309 52.037 0.136 0.000 0.759 141 A CB 0.131 19.243 19.000 0.187 0.000 0.995 141 A HN 1.159 nan 8.150 nan 0.000 0.506 142 D N 1.673 122.150 120.400 0.128 0.000 2.346 142 D HA 0.066 4.709 4.640 0.004 0.000 0.260 142 D C 1.024 177.348 176.300 0.042 0.000 1.252 142 D CA 0.087 54.127 54.000 0.066 0.000 0.895 142 D CB 0.459 41.284 40.800 0.042 0.000 1.097 142 D HN 0.488 nan 8.370 nan 0.000 0.489 143 L N 4.645 125.888 121.223 0.034 0.000 2.141 143 L HA -0.141 4.202 4.340 0.004 0.000 0.209 143 L C 2.077 178.948 176.870 0.001 0.000 1.094 143 L CA 0.873 55.727 54.840 0.023 0.000 0.763 143 L CB 0.062 42.136 42.059 0.025 0.000 0.908 143 L HN 0.277 nan 8.230 nan 0.000 0.437 144 K N 0.232 120.629 120.400 -0.005 0.000 2.002 144 K HA -0.188 4.134 4.320 0.004 0.000 0.209 144 K C 1.863 178.437 176.600 -0.044 0.000 1.048 144 K CA 1.673 57.948 56.287 -0.020 0.000 0.930 144 K CB -0.405 32.084 32.500 -0.018 0.000 0.714 144 K HN 0.483 nan 8.250 nan 0.000 0.438 145 E N 0.407 120.568 120.200 -0.065 0.000 2.085 145 E HA -0.213 4.139 4.350 0.004 0.000 0.194 145 E C 2.149 178.666 176.600 -0.137 0.000 0.994 145 E CA 0.868 57.196 56.400 -0.120 0.000 0.801 145 E CB -0.123 29.468 29.700 -0.182 0.000 0.743 145 E HN 0.061 nan 8.360 nan 0.000 0.453 146 R N 1.384 121.823 120.500 -0.102 0.000 2.091 146 R HA -0.125 4.217 4.340 0.004 0.000 0.238 146 R C 1.981 178.251 176.300 -0.050 0.000 1.136 146 R CA 1.674 57.730 56.100 -0.074 0.000 0.959 146 R CB -0.723 29.575 30.300 -0.003 0.000 0.856 146 R HN 0.159 nan 8.270 nan 0.000 0.437 147 A N 0.163 122.961 122.820 -0.037 0.000 2.125 147 A HA -0.099 4.223 4.320 0.004 0.000 0.219 147 A C 1.622 179.185 177.584 -0.036 0.000 1.156 147 A CA 1.399 53.420 52.037 -0.027 0.000 0.671 147 A CB -0.293 18.696 19.000 -0.018 0.000 0.794 147 A HN 0.385 nan 8.150 nan 0.000 0.459 148 K N -0.954 119.413 120.400 -0.055 0.000 2.393 148 K HA 0.231 4.554 4.320 0.004 0.000 0.193 148 K C 0.031 176.593 176.600 -0.064 0.000 1.026 148 K CA -0.002 56.251 56.287 -0.057 0.000 1.064 148 K CB 0.126 32.586 32.500 -0.068 0.000 0.833 148 K HN 0.517 nan 8.250 nan 0.000 0.521 149 M N 1.196 120.751 119.600 -0.074 0.000 2.235 149 M HA 0.131 4.614 4.480 0.004 0.000 0.351 149 M C 0.064 176.343 176.300 -0.034 0.000 1.178 149 M CA -0.074 55.184 55.300 -0.069 0.000 1.143 149 M CB 1.430 33.974 32.600 -0.094 0.000 1.530 149 M HN -0.153 nan 8.290 nan 0.000 0.461 150 S N 0.888 116.574 115.700 -0.024 0.000 2.632 150 S HA 0.145 4.618 4.470 0.004 0.000 0.267 150 S C 1.120 175.720 174.600 0.001 0.000 1.276 150 S CA -0.787 57.407 58.200 -0.010 0.000 0.998 150 S CB 1.360 64.555 63.200 -0.008 0.000 0.953 150 S HN 0.757 nan 8.310 nan 0.000 0.547 151 S N 1.952 117.655 115.700 0.006 0.000 2.383 151 S HA -0.141 4.331 4.470 0.004 0.000 0.229 151 S C 2.145 176.756 174.600 0.019 0.000 1.030 151 S CA 1.577 59.786 58.200 0.014 0.000 1.002 151 S CB -0.440 62.767 63.200 0.012 0.000 0.829 151 S HN 0.876 nan 8.310 nan 0.000 0.467 152 S N 1.213 116.922 115.700 0.015 0.000 2.515 152 S HA 0.040 4.512 4.470 0.004 0.000 0.231 152 S C 1.296 175.911 174.600 0.026 0.000 0.987 152 S CA 0.431 58.642 58.200 0.019 0.000 0.936 152 S CB -0.241 62.967 63.200 0.013 0.000 0.766 152 S HN 0.607 nan 8.310 nan 0.000 0.528 153 E N 0.744 120.958 120.200 0.025 0.000 2.364 153 E HA 0.109 4.461 4.350 0.004 0.000 0.196 153 E C 1.762 178.406 176.600 0.073 0.000 0.990 153 E CA 0.328 56.748 56.400 0.034 0.000 0.886 153 E CB -0.076 29.624 29.700 0.000 0.000 0.866 153 E HN 0.334 nan 8.360 nan 0.000 0.493 154 V N 1.533 121.487 119.914 0.066 0.000 2.220 154 V HA -0.237 3.885 4.120 0.004 0.000 0.246 154 V C 2.465 178.637 176.094 0.130 0.000 1.049 154 V CA 2.274 64.639 62.300 0.108 0.000 1.003 154 V CB -1.216 30.651 31.823 0.073 0.000 0.634 154 V HN 0.413 nan 8.190 nan 0.000 0.444 155 G N 0.685 109.533 108.800 0.081 0.000 2.574 155 G HA2 -0.261 3.702 3.960 0.004 0.000 0.220 155 G HA3 -0.261 3.702 3.960 0.004 0.000 0.220 155 G C -0.171 174.768 174.900 0.066 0.000 1.173 155 G CA 1.518 46.656 45.100 0.062 0.000 0.772 155 G HN 0.515 nan 8.290 nan 0.000 0.585 156 P HA -0.123 nan 4.420 nan 0.000 0.215 156 P C 1.648 179.007 177.300 0.099 0.000 1.157 156 P CA 0.893 64.037 63.100 0.075 0.000 0.868 156 P CB -0.158 31.589 31.700 0.079 0.000 0.788 157 F N 0.153 120.104 119.950 0.003 0.000 2.102 157 F HA -0.176 4.354 4.527 0.004 0.000 0.298 157 F C 1.940 177.743 175.800 0.004 0.000 1.105 157 F CA 1.339 59.340 58.000 0.002 0.000 1.239 157 F CB -0.925 38.076 39.000 0.001 0.000 0.991 157 F HN -0.310 nan 8.300 nan 0.000 0.474 158 V N -0.603 119.289 119.914 -0.038 0.000 2.407 158 V HA -0.271 3.852 4.120 0.004 0.000 0.248 158 V C 2.452 178.458 176.094 -0.146 0.000 1.055 158 V CA 2.032 64.254 62.300 -0.130 0.000 1.049 158 V CB -0.970 30.859 31.823 0.010 0.000 0.662 158 V HN 0.346 nan 8.190 nan 0.000 0.455 159 S N -0.663 114.988 115.700 -0.082 0.000 2.383 159 S HA -0.194 4.279 4.470 0.004 0.000 0.227 159 S C 2.004 176.545 174.600 -0.099 0.000 1.026 159 S CA 1.543 59.704 58.200 -0.066 0.000 0.981 159 S CB -0.240 62.944 63.200 -0.026 0.000 0.818 159 S HN 0.629 nan 8.310 nan 0.000 0.472 160 K N 1.299 121.617 120.400 -0.137 0.000 2.032 160 K HA -0.072 4.251 4.320 0.004 0.000 0.209 160 K C 1.961 178.449 176.600 -0.186 0.000 1.048 160 K CA 1.319 57.521 56.287 -0.142 0.000 0.927 160 K CB -0.291 32.122 32.500 -0.145 0.000 0.712 160 K HN 0.291 nan 8.250 nan 0.000 0.441 161 I N 0.691 121.079 120.570 -0.304 0.000 2.127 161 I HA -0.302 3.870 4.170 0.004 0.000 0.241 161 I C 2.809 178.842 176.117 -0.140 0.000 1.075 161 I CA 1.327 62.471 61.300 -0.259 0.000 1.334 161 I CB -0.329 37.470 38.000 -0.334 0.000 1.040 161 I HN 0.281 nan 8.210 nan 0.000 0.405 162 R N 1.044 121.474 120.500 -0.118 0.000 2.105 162 R HA -0.201 4.141 4.340 0.004 0.000 0.239 162 R C 2.288 178.556 176.300 -0.053 0.000 1.135 162 R CA 1.659 57.718 56.100 -0.068 0.000 0.967 162 R CB -0.193 30.075 30.300 -0.052 0.000 0.861 162 R HN 0.393 nan 8.270 nan 0.000 0.442 163 A N -0.029 122.756 122.820 -0.059 0.000 1.897 163 A HA -0.054 4.269 4.320 0.004 0.000 0.215 163 A C 2.195 179.757 177.584 -0.037 0.000 1.181 163 A CA 1.260 53.272 52.037 -0.041 0.000 0.620 163 A CB -0.283 18.693 19.000 -0.039 0.000 0.821 163 A HN 0.213 nan 8.150 nan 0.000 0.443 164 V N 0.273 120.156 119.914 -0.050 0.000 2.427 164 V HA -0.219 3.904 4.120 0.004 0.000 0.248 164 V C 2.354 178.431 176.094 -0.028 0.000 1.051 164 V CA 1.786 64.062 62.300 -0.039 0.000 1.048 164 V CB -0.661 31.132 31.823 -0.051 0.000 0.666 164 V HN 0.557 nan 8.190 nan 0.000 0.456 165 I N 0.703 121.254 120.570 -0.032 0.000 2.394 165 I HA -0.216 3.957 4.170 0.004 0.000 0.251 165 I C 2.369 178.482 176.117 -0.008 0.000 1.136 165 I CA 1.680 62.970 61.300 -0.015 0.000 1.425 165 I CB -0.437 37.554 38.000 -0.016 0.000 1.079 165 I HN 0.381 nan 8.210 nan 0.000 0.425 166 N N 0.963 119.655 118.700 -0.014 0.000 2.216 166 N HA -0.184 4.559 4.740 0.004 0.000 0.183 166 N C 1.441 176.948 175.510 -0.006 0.000 1.017 166 N CA 1.310 54.355 53.050 -0.009 0.000 0.861 166 N CB -0.006 38.473 38.487 -0.013 0.000 0.986 166 N HN 0.173 nan 8.380 nan 0.000 0.428 167 D N 0.096 120.492 120.400 -0.008 0.000 2.178 167 D HA -0.081 4.561 4.640 0.004 0.000 0.202 167 D C 1.897 178.198 176.300 0.002 0.000 0.974 167 D CA 0.617 54.614 54.000 -0.004 0.000 0.841 167 D CB -0.069 40.728 40.800 -0.005 0.000 0.953 167 D HN 0.416 nan 8.370 nan 0.000 0.478 168 I N 1.136 121.709 120.570 0.004 0.000 2.252 168 I HA -0.232 3.941 4.170 0.004 0.000 0.245 168 I C 2.431 178.557 176.117 0.015 0.000 1.102 168 I CA 0.833 62.141 61.300 0.013 0.000 1.385 168 I CB -0.168 37.843 38.000 0.019 0.000 1.064 168 I HN -0.079 nan 8.210 nan 0.000 0.414 169 A N 0.609 123.436 122.820 0.011 0.000 1.972 169 A HA -0.173 4.149 4.320 0.004 0.000 0.219 169 A C 1.755 179.342 177.584 0.005 0.000 1.169 169 A CA 1.569 53.612 52.037 0.010 0.000 0.635 169 A CB -0.487 18.516 19.000 0.005 0.000 0.810 169 A HN 0.440 nan 8.150 nan 0.000 0.446 170 N N -0.067 118.634 118.700 0.002 0.000 2.314 170 N HA 0.177 4.920 4.740 0.004 0.000 0.200 170 N C -0.213 175.298 175.510 0.001 0.000 1.135 170 N CA -0.013 53.037 53.050 -0.001 0.000 0.835 170 N CB -0.004 38.482 38.487 -0.002 0.000 0.989 170 N HN 0.433 nan 8.380 nan 0.000 0.478 171 L N 1.592 122.818 121.223 0.006 0.000 2.525 171 L HA 0.014 4.357 4.340 0.004 0.000 0.278 171 L C -0.866 176.006 176.870 0.003 0.000 1.218 171 L CA -0.985 53.860 54.840 0.008 0.000 0.878 171 L CB 0.365 42.433 42.059 0.015 0.000 1.127 171 L HN -0.121 nan 8.230 nan 0.000 0.492 172 P HA -0.145 nan 4.420 nan 0.000 0.216 172 P C 0.074 177.369 177.300 -0.008 0.000 1.150 172 P CA 0.914 64.012 63.100 -0.004 0.000 0.843 172 P CB 0.026 31.726 31.700 0.001 0.000 0.787 173 V N -6.796 113.120 119.914 0.003 0.000 3.211 173 V HA 0.590 4.713 4.120 0.004 0.000 0.319 173 V C -2.701 173.398 176.094 0.007 0.000 1.096 173 V CA -3.172 59.130 62.300 0.003 0.000 1.029 173 V CB 0.434 32.273 31.823 0.026 0.000 1.137 173 V HN -0.283 nan 8.190 nan 0.000 0.453 174 P HA 0.237 nan 4.420 nan 0.000 0.266 174 P C -0.372 176.988 177.300 0.099 0.000 1.195 174 P CA 0.506 63.616 63.100 0.017 0.000 0.768 174 P CB 0.262 31.943 31.700 -0.032 0.000 0.838 175 T N 0.760 115.372 114.554 0.097 0.000 2.863 175 T HA 0.781 5.133 4.350 0.004 0.000 0.285 175 T C -0.428 174.348 174.700 0.127 0.000 1.009 175 T CA -0.753 61.409 62.100 0.103 0.000 0.989 175 T CB 0.741 69.652 68.868 0.071 0.000 1.004 175 T HN 0.116 nan 8.240 nan 0.000 0.455 176 I N 1.762 122.405 120.570 0.122 0.000 2.498 176 I HA 0.621 4.794 4.170 0.004 0.000 0.290 176 I C -0.033 176.149 176.117 0.109 0.000 1.032 176 I CA -1.368 59.999 61.300 0.112 0.000 1.073 176 I CB 2.060 40.111 38.000 0.086 0.000 1.251 176 I HN 0.931 nan 8.210 nan 0.000 0.426 177 A N 4.810 127.684 122.820 0.090 0.000 2.274 177 A HA 0.830 5.153 4.320 0.004 0.000 0.309 177 A C -0.105 177.499 177.584 0.034 0.000 1.226 177 A CA -0.479 51.616 52.037 0.096 0.000 0.853 177 A CB 0.830 19.850 19.000 0.034 0.000 1.146 177 A HN 0.798 nan 8.150 nan 0.000 0.518 178 A N 3.693 126.579 122.820 0.109 0.000 2.322 178 A HA 0.607 4.929 4.320 0.004 0.000 0.327 178 A C -0.323 177.260 177.584 -0.003 0.000 1.394 178 A CA -0.315 51.770 52.037 0.081 0.000 0.921 178 A CB -0.277 18.849 19.000 0.209 0.000 1.153 178 A HN 0.733 nan 8.150 nan 0.000 0.523 179 I N 2.697 123.158 120.570 -0.181 0.000 2.282 179 I HA 0.184 4.357 4.170 0.004 0.000 0.290 179 I C -0.204 175.871 176.117 -0.071 0.000 1.090 179 I CA -0.105 61.016 61.300 -0.299 0.000 1.231 179 I CB 0.947 38.678 38.000 -0.448 0.000 1.434 179 I HN 0.576 nan 8.210 nan 0.000 0.487 180 D N 4.759 125.183 120.400 0.040 0.000 2.395 180 D HA 0.255 4.897 4.640 0.004 0.000 0.213 180 D C 0.705 177.044 176.300 0.065 0.000 1.110 180 D CA 0.261 54.295 54.000 0.056 0.000 0.835 180 D CB 1.493 42.341 40.800 0.081 0.000 0.965 180 D HN 0.707 nan 8.370 nan 0.000 0.505 181 G N 0.186 109.038 108.800 0.087 0.000 2.846 181 G HA2 0.372 4.335 3.960 0.004 0.000 0.299 181 G HA3 0.372 4.335 3.960 0.004 0.000 0.299 181 G C -1.489 173.473 174.900 0.103 0.000 1.242 181 G CA -0.662 44.496 45.100 0.097 0.000 0.800 181 G HN 0.075 nan 8.290 nan 0.000 0.538 182 L N 1.137 122.428 121.223 0.114 0.000 2.360 182 L HA 0.678 5.020 4.340 0.004 0.000 0.276 182 L C 0.352 177.331 176.870 0.183 0.000 1.121 182 L CA 0.042 54.946 54.840 0.106 0.000 0.845 182 L CB 0.800 42.906 42.059 0.078 0.000 1.143 182 L HN 0.842 nan 8.230 nan 0.000 0.452 183 A N 7.295 130.206 122.820 0.152 0.000 2.466 183 A HA 0.677 5.000 4.320 0.004 0.000 0.291 183 A C -1.134 176.527 177.584 0.128 0.000 1.234 183 A CA -0.481 51.693 52.037 0.229 0.000 0.752 183 A CB 0.215 19.298 19.000 0.137 0.000 1.153 183 A HN 0.674 nan 8.150 nan 0.000 0.458 184 L N 2.039 123.333 121.223 0.119 0.000 2.354 184 L HA 0.740 5.082 4.340 0.004 0.000 0.269 184 L C 1.342 178.256 176.870 0.073 0.000 1.005 184 L CA -0.083 54.803 54.840 0.077 0.000 0.819 184 L CB 1.854 43.950 42.059 0.061 0.000 1.311 184 L HN 1.055 nan 8.230 nan 0.000 0.423 185 G N 1.795 110.627 108.800 0.054 0.000 2.685 185 G HA2 -0.375 3.587 3.960 0.004 0.000 0.329 185 G HA3 -0.375 3.587 3.960 0.004 0.000 0.329 185 G C 0.987 175.918 174.900 0.051 0.000 1.271 185 G CA 0.620 45.748 45.100 0.046 0.000 1.003 185 G HN 1.029 nan 8.290 nan 0.000 0.549 186 G N 0.365 109.190 108.800 0.042 0.000 2.507 186 G HA2 0.078 4.041 3.960 0.004 0.000 0.221 186 G HA3 0.078 4.041 3.960 0.004 0.000 0.221 186 G C 1.853 176.792 174.900 0.065 0.000 1.119 186 G CA 2.166 47.286 45.100 0.033 0.000 0.751 186 G HN 1.745 nan 8.290 nan 0.000 0.574 187 G N 0.575 109.434 108.800 0.099 0.000 2.404 187 G HA2 -0.077 3.885 3.960 0.004 0.000 0.215 187 G HA3 -0.077 3.885 3.960 0.004 0.000 0.215 187 G C 1.692 176.783 174.900 0.319 0.000 1.174 187 G CA 0.989 46.211 45.100 0.203 0.000 0.780 187 G HN 0.424 nan 8.290 nan 0.000 0.537 188 L N 0.643 121.974 121.223 0.181 0.000 2.109 188 L HA 0.157 4.499 4.340 0.004 0.000 0.207 188 L C 2.494 179.412 176.870 0.081 0.000 1.086 188 L CA 1.769 56.670 54.840 0.102 0.000 0.760 188 L CB -0.610 41.477 42.059 0.046 0.000 0.910 188 L HN 0.339 nan 8.230 nan 0.000 0.437 189 E N -0.432 119.812 120.200 0.073 0.000 2.106 189 E HA -0.237 4.116 4.350 0.004 0.000 0.192 189 E C 2.241 178.879 176.600 0.063 0.000 0.984 189 E CA 1.387 57.815 56.400 0.047 0.000 0.806 189 E CB -0.283 29.433 29.700 0.027 0.000 0.750 189 E HN 0.582 nan 8.360 nan 0.000 0.458 190 L N 0.478 121.761 121.223 0.101 0.000 2.083 190 L HA -0.145 4.197 4.340 0.004 0.000 0.209 190 L C 2.319 179.283 176.870 0.156 0.000 1.083 190 L CA 1.357 56.266 54.840 0.115 0.000 0.752 190 L CB -0.189 41.944 42.059 0.122 0.000 0.899 190 L HN 0.090 nan 8.230 nan 0.000 0.433 191 A N -0.032 122.906 122.820 0.197 0.000 1.930 191 A HA -0.127 4.195 4.320 0.004 0.000 0.217 191 A C 2.142 179.755 177.584 0.049 0.000 1.175 191 A CA 1.358 53.463 52.037 0.113 0.000 0.627 191 A CB -0.708 18.268 19.000 -0.040 0.000 0.815 191 A HN 0.515 nan 8.150 nan 0.000 0.443 192 L N -0.822 120.424 121.223 0.038 0.000 2.201 192 L HA -0.149 4.193 4.340 0.004 0.000 0.212 192 L C 2.883 179.767 176.870 0.023 0.000 1.105 192 L CA 0.775 55.625 54.840 0.018 0.000 0.775 192 L CB -0.368 41.696 42.059 0.009 0.000 0.913 192 L HN 0.439 nan 8.230 nan 0.000 0.440 193 A N -1.178 121.664 122.820 0.036 0.000 2.066 193 A HA -0.065 4.257 4.320 0.004 0.000 0.218 193 A C 1.222 178.828 177.584 0.036 0.000 1.157 193 A CA 0.258 52.313 52.037 0.030 0.000 0.670 193 A CB -0.667 18.352 19.000 0.031 0.000 0.804 193 A HN 0.438 nan 8.150 nan 0.000 0.453 194 C N 0.601 119.931 119.300 0.050 0.000 2.534 194 C HA 0.227 4.690 4.460 0.004 0.000 0.385 194 C C 1.345 176.362 174.990 0.044 0.000 1.264 194 C CA -0.572 58.480 59.018 0.056 0.000 2.342 194 C CB 0.415 28.201 27.740 0.078 0.000 2.564 194 C HN 0.591 nan 8.230 nan 0.000 0.603 195 D N 0.642 121.070 120.400 0.048 0.000 2.178 195 D HA 0.030 4.672 4.640 0.004 0.000 0.202 195 D C 0.360 176.693 176.300 0.054 0.000 0.974 195 D CA 1.546 55.569 54.000 0.038 0.000 0.841 195 D CB 0.214 41.030 40.800 0.027 0.000 0.953 195 D HN 0.524 nan 8.370 nan 0.000 0.478 196 I N -0.377 120.243 120.570 0.083 0.000 2.769 196 I HA 0.341 4.514 4.170 0.004 0.000 0.298 196 I C -0.402 175.762 176.117 0.079 0.000 1.128 196 I CA -0.805 60.555 61.300 0.100 0.000 1.031 196 I CB 2.673 40.780 38.000 0.178 0.000 1.235 196 I HN -0.430 nan 8.210 nan 0.000 0.423 197 R N 3.500 124.035 120.500 0.059 0.000 2.621 197 R HA 0.755 5.098 4.340 0.004 0.000 0.292 197 R C -1.318 175.007 176.300 0.041 0.000 0.969 197 R CA -0.784 55.326 56.100 0.017 0.000 0.887 197 R CB 2.740 33.020 30.300 -0.032 0.000 1.180 197 R HN 0.485 nan 8.270 nan 0.000 0.450 198 V N -0.633 119.294 119.914 0.021 0.000 2.735 198 V HA 1.010 5.133 4.120 0.004 0.000 0.310 198 V C -0.952 175.132 176.094 -0.017 0.000 1.061 198 V CA -0.621 61.708 62.300 0.047 0.000 0.913 198 V CB 1.813 33.669 31.823 0.055 0.000 1.005 198 V HN 0.895 nan 8.190 nan 0.000 0.428 199 A N 3.428 126.241 122.820 -0.012 0.000 2.572 199 A HA 1.012 5.334 4.320 0.004 0.000 0.295 199 A C -0.064 177.513 177.584 -0.011 0.000 1.072 199 A CA -0.439 51.575 52.037 -0.038 0.000 0.691 199 A CB 1.633 20.590 19.000 -0.073 0.000 1.291 199 A HN 2.427 nan 8.150 nan 0.000 0.404 200 A N 0.627 123.442 122.820 -0.009 0.000 2.388 200 A HA 0.512 4.835 4.320 0.004 0.000 0.257 200 A C 1.430 179.012 177.584 -0.003 0.000 1.095 200 A CA 0.340 52.378 52.037 0.003 0.000 0.791 200 A CB -0.072 18.935 19.000 0.011 0.000 1.029 200 A HN 2.050 nan 8.150 nan 0.000 0.489 201 S N 1.140 116.840 115.700 0.001 0.000 2.440 201 S HA -0.183 4.290 4.470 0.004 0.000 0.238 201 S C 1.505 176.104 174.600 -0.001 0.000 1.010 201 S CA 1.643 59.842 58.200 -0.001 0.000 0.972 201 S CB -0.583 62.617 63.200 0.001 0.000 0.774 201 S HN 1.462 nan 8.310 nan 0.000 0.501 202 S N 0.875 116.576 115.700 0.002 0.000 2.575 202 S HA 0.603 5.076 4.470 0.004 0.000 0.215 202 S C 0.646 175.249 174.600 0.005 0.000 0.966 202 S CA -0.133 58.069 58.200 0.005 0.000 0.911 202 S CB -0.305 62.900 63.200 0.008 0.000 0.780 202 S HN 0.740 nan 8.310 nan 0.000 0.514 203 A N 1.749 124.570 122.820 0.000 0.000 2.388 203 A HA 0.543 4.865 4.320 0.004 0.000 0.257 203 A C 0.061 177.643 177.584 -0.005 0.000 1.095 203 A CA -0.393 51.643 52.037 -0.001 0.000 0.791 203 A CB 0.314 19.302 19.000 -0.020 0.000 1.029 203 A HN 0.516 nan 8.150 nan 0.000 0.489 204 K N 1.508 121.912 120.400 0.006 0.000 2.207 204 K HA 0.698 5.021 4.320 0.004 0.000 0.255 204 K C -0.530 176.074 176.600 0.007 0.000 0.941 204 K CA -0.209 56.081 56.287 0.006 0.000 0.825 204 K CB 1.877 34.386 32.500 0.015 0.000 1.119 204 K HN 0.883 nan 8.250 nan 0.000 0.430 205 M N -0.927 118.673 119.600 0.000 0.000 2.569 205 M HA 0.799 5.281 4.480 0.004 0.000 0.279 205 M C -0.660 175.643 176.300 0.005 0.000 1.253 205 M CA -0.834 54.467 55.300 0.002 0.000 0.867 205 M CB 2.510 35.093 32.600 -0.030 0.000 1.727 205 M HN 0.695 nan 8.290 nan 0.000 0.467 206 G N 1.117 109.925 108.800 0.014 0.000 2.316 206 G HA2 0.456 4.419 3.960 0.004 0.000 0.296 206 G HA3 0.456 4.419 3.960 0.004 0.000 0.296 206 G C -2.443 172.468 174.900 0.019 0.000 1.399 206 G CA -1.159 43.948 45.100 0.011 0.000 0.833 206 G HN 0.810 nan 8.290 nan 0.000 0.565 207 L N 1.648 122.878 121.223 0.012 0.000 2.324 207 L HA 0.406 4.749 4.340 0.004 0.000 0.274 207 L C 1.144 178.027 176.870 0.022 0.000 1.012 207 L CA -0.913 53.937 54.840 0.016 0.000 0.859 207 L CB 1.656 43.717 42.059 0.004 0.000 1.224 207 L HN 0.651 nan 8.230 nan 0.000 0.429 208 V N -1.407 118.524 119.914 0.029 0.000 3.342 208 V HA 0.166 4.289 4.120 0.004 0.000 0.322 208 V C 1.398 177.515 176.094 0.038 0.000 1.370 208 V CA 0.095 62.416 62.300 0.034 0.000 1.170 208 V CB 0.095 31.937 31.823 0.033 0.000 1.101 208 V HN 0.634 nan 8.190 nan 0.000 0.442 209 E N 2.393 122.616 120.200 0.038 0.000 2.147 209 E HA -0.205 4.148 4.350 0.004 0.000 0.199 209 E C 2.400 179.027 176.600 0.046 0.000 1.005 209 E CA 2.448 58.872 56.400 0.040 0.000 0.810 209 E CB -0.666 29.057 29.700 0.038 0.000 0.736 209 E HN 0.927 nan 8.360 nan 0.000 0.460 210 T N -1.246 113.341 114.554 0.056 0.000 2.881 210 T HA -0.136 4.217 4.350 0.004 0.000 0.270 210 T C 1.630 176.360 174.700 0.050 0.000 1.068 210 T CA 1.066 63.205 62.100 0.065 0.000 1.131 210 T CB -0.116 68.812 68.868 0.100 0.000 0.871 210 T HN 0.049 nan 8.240 nan 0.000 0.479 211 K N 0.472 120.899 120.400 0.045 0.000 2.362 211 K HA 0.194 4.516 4.320 0.004 0.000 0.200 211 K C 1.517 178.135 176.600 0.031 0.000 1.046 211 K CA 0.657 56.965 56.287 0.036 0.000 0.952 211 K CB -0.141 32.379 32.500 0.033 0.000 0.753 211 K HN 0.405 nan 8.250 nan 0.000 0.466 212 L N -0.212 121.031 121.223 0.033 0.000 2.728 212 L HA 0.227 4.570 4.340 0.004 0.000 0.238 212 L C 0.287 177.175 176.870 0.029 0.000 1.143 212 L CA -0.182 54.676 54.840 0.030 0.000 0.937 212 L CB 0.417 42.495 42.059 0.032 0.000 1.225 212 L HN 0.077 nan 8.230 nan 0.000 0.507 213 A N 0.887 123.726 122.820 0.031 0.000 2.925 213 A HA -0.209 4.114 4.320 0.004 0.000 0.265 213 A C 0.296 177.899 177.584 0.033 0.000 1.419 213 A CA 1.383 53.438 52.037 0.029 0.000 0.807 213 A CB -2.451 16.563 19.000 0.022 0.000 1.043 213 A HN 0.552 nan 8.150 nan 0.000 0.600 214 I N -3.551 117.041 120.570 0.038 0.000 3.467 214 I HA 0.939 5.112 4.170 0.004 0.000 0.314 214 I C -0.037 176.107 176.117 0.044 0.000 1.177 214 I CA -1.317 60.006 61.300 0.039 0.000 0.943 214 I CB 1.978 40.001 38.000 0.039 0.000 1.338 214 I HN 0.597 nan 8.210 nan 0.000 0.482 215 I N -1.974 118.621 120.570 0.041 0.000 3.002 215 I HA 0.716 4.888 4.170 0.004 0.000 0.310 215 I C -2.779 173.355 176.117 0.030 0.000 1.087 215 I CA -2.620 58.704 61.300 0.040 0.000 1.017 215 I CB 1.882 39.907 38.000 0.042 0.000 1.226 215 I HN 0.256 nan 8.210 nan 0.000 0.443 216 P HA 0.137 nan 4.420 nan 0.000 0.262 216 P C 0.309 177.615 177.300 0.009 0.000 1.199 216 P CA 0.246 63.354 63.100 0.014 0.000 0.763 216 P CB 0.545 32.248 31.700 0.005 0.000 0.790 217 G N 2.556 111.360 108.800 0.007 0.000 3.690 217 G HA2 0.290 4.253 3.960 0.004 0.000 0.283 217 G HA3 0.290 4.253 3.960 0.004 0.000 0.283 217 G C 0.838 175.726 174.900 -0.019 0.000 1.057 217 G CA -0.163 44.936 45.100 -0.002 0.000 0.821 217 G HN 0.595 nan 8.290 nan 0.000 0.526 218 G N -0.799 107.992 108.800 -0.016 0.000 3.774 218 G HA2 0.445 4.407 3.960 0.004 0.000 0.287 218 G HA3 0.445 4.407 3.960 0.004 0.000 0.287 218 G C 1.014 175.905 174.900 -0.016 0.000 1.030 218 G CA 0.103 45.188 45.100 -0.026 0.000 0.824 218 G HN 1.171 nan 8.290 nan 0.000 0.518 219 G N -0.769 108.023 108.800 -0.013 0.000 2.213 219 G HA2 -0.174 3.789 3.960 0.004 0.000 0.226 219 G HA3 -0.174 3.789 3.960 0.004 0.000 0.226 219 G C 1.447 176.342 174.900 -0.009 0.000 0.992 219 G CA 0.554 45.648 45.100 -0.010 0.000 0.632 219 G HN 1.043 nan 8.290 nan 0.000 0.511 220 G N 0.778 109.574 108.800 -0.007 0.000 2.469 220 G HA2 -0.070 3.892 3.960 0.004 0.000 0.219 220 G HA3 -0.070 3.892 3.960 0.004 0.000 0.219 220 G C 1.947 176.835 174.900 -0.021 0.000 1.150 220 G CA 2.699 47.793 45.100 -0.010 0.000 0.763 220 G HN 1.621 nan 8.290 nan 0.000 0.561 221 T N -2.464 112.079 114.554 -0.020 0.000 3.051 221 T HA 0.038 4.390 4.350 0.004 0.000 0.269 221 T C 2.059 176.742 174.700 -0.028 0.000 1.127 221 T CA 1.440 63.523 62.100 -0.028 0.000 1.107 221 T CB 0.054 68.912 68.868 -0.017 0.000 0.898 221 T HN 0.239 nan 8.240 nan 0.000 0.517 222 Q N 0.744 120.532 119.800 -0.021 0.000 2.481 222 Q HA 0.309 4.651 4.340 0.004 0.000 0.219 222 Q C 2.520 178.508 176.000 -0.020 0.000 0.920 222 Q CA 0.576 56.367 55.803 -0.019 0.000 0.915 222 Q CB -0.063 28.667 28.738 -0.013 0.000 1.057 222 Q HN 0.522 nan 8.270 nan 0.000 0.581 223 R N 0.270 120.760 120.500 -0.017 0.000 2.153 223 R HA 0.022 4.365 4.340 0.004 0.000 0.218 223 R C 2.175 178.462 176.300 -0.021 0.000 1.072 223 R CA 0.363 56.454 56.100 -0.016 0.000 0.990 223 R CB -0.110 30.185 30.300 -0.009 0.000 0.889 223 R HN 0.062 nan 8.270 nan 0.000 0.452 224 L N 1.820 123.027 121.223 -0.028 0.000 1.988 224 L HA -0.031 4.312 4.340 0.004 0.000 0.207 224 L C -1.047 175.797 176.870 -0.042 0.000 1.071 224 L CA 1.872 56.690 54.840 -0.036 0.000 0.744 224 L CB -0.942 41.090 42.059 -0.045 0.000 0.893 224 L HN -0.026 nan 8.230 nan 0.000 0.433 225 P HA -0.158 nan 4.420 nan 0.000 0.216 225 P C 1.425 178.703 177.300 -0.036 0.000 1.150 225 P CA 1.614 64.684 63.100 -0.049 0.000 0.837 225 P CB -0.081 31.588 31.700 -0.051 0.000 0.786 226 R N -0.721 119.762 120.500 -0.029 0.000 2.090 226 R HA 0.034 4.376 4.340 0.004 0.000 0.228 226 R C 2.247 178.533 176.300 -0.023 0.000 1.110 226 R CA 1.389 57.475 56.100 -0.023 0.000 0.973 226 R CB -0.760 29.528 30.300 -0.019 0.000 0.869 226 R HN 0.161 nan 8.270 nan 0.000 0.440 227 A N 1.158 123.963 122.820 -0.025 0.000 1.898 227 A HA -0.031 4.292 4.320 0.004 0.000 0.214 227 A C 1.986 179.553 177.584 -0.029 0.000 1.183 227 A CA 1.062 53.084 52.037 -0.025 0.000 0.622 227 A CB -0.165 18.821 19.000 -0.024 0.000 0.824 227 A HN 0.414 nan 8.150 nan 0.000 0.444 228 I N -5.220 115.331 120.570 -0.033 0.000 4.139 228 I HA 0.560 4.732 4.170 0.004 0.000 0.335 228 I C 0.736 176.833 176.117 -0.034 0.000 1.327 228 I CA 0.223 61.503 61.300 -0.034 0.000 1.112 228 I CB 0.287 38.264 38.000 -0.037 0.000 1.058 228 I HN 0.417 nan 8.210 nan 0.000 0.396 229 G N 1.994 110.773 108.800 -0.035 0.000 2.617 229 G HA2 -0.188 3.774 3.960 0.004 0.000 0.686 229 G HA3 -0.188 3.774 3.960 0.004 0.000 0.686 229 G C -0.150 174.724 174.900 -0.044 0.000 1.214 229 G CA -0.024 45.056 45.100 -0.033 0.000 0.796 229 G HN 0.236 nan 8.290 nan 0.000 0.654 230 M N 1.264 120.840 119.600 -0.040 0.000 2.065 230 M HA -0.065 4.418 4.480 0.004 0.000 0.259 230 M C 2.758 179.018 176.300 -0.066 0.000 1.069 230 M CA 3.154 58.424 55.300 -0.051 0.000 1.110 230 M CB -0.440 32.141 32.600 -0.032 0.000 1.328 230 M HN 0.987 nan 8.290 nan 0.000 0.405 231 S N 0.508 116.183 115.700 -0.042 0.000 2.365 231 S HA -0.201 4.272 4.470 0.004 0.000 0.221 231 S C 1.794 176.359 174.600 -0.057 0.000 1.037 231 S CA 1.982 60.161 58.200 -0.035 0.000 1.060 231 S CB -0.652 62.540 63.200 -0.012 0.000 0.974 231 S HN 0.575 nan 8.310 nan 0.000 0.427 232 L N 0.957 122.150 121.223 -0.050 0.000 2.079 232 L HA -0.112 4.231 4.340 0.004 0.000 0.210 232 L C 2.867 179.686 176.870 -0.085 0.000 1.081 232 L CA 1.216 56.024 54.840 -0.053 0.000 0.752 232 L CB -0.697 41.339 42.059 -0.039 0.000 0.896 232 L HN 0.435 nan 8.230 nan 0.000 0.433 233 A N 0.180 122.937 122.820 -0.104 0.000 1.898 233 A HA -0.194 4.129 4.320 0.004 0.000 0.216 233 A C 2.344 179.785 177.584 -0.238 0.000 1.181 233 A CA 1.532 53.489 52.037 -0.133 0.000 0.620 233 A CB -0.285 18.647 19.000 -0.113 0.000 0.819 233 A HN 0.296 nan 8.150 nan 0.000 0.442 234 K N -0.516 119.684 120.400 -0.334 0.000 2.026 234 K HA -0.179 4.144 4.320 0.004 0.000 0.208 234 K C 2.139 178.324 176.600 -0.692 0.000 1.048 234 K CA 1.544 57.379 56.287 -0.752 0.000 0.929 234 K CB -0.169 31.902 32.500 -0.715 0.000 0.713 234 K HN 0.669 nan 8.250 nan 0.000 0.439 235 E N 1.097 121.147 120.200 -0.251 0.000 2.058 235 E HA -0.213 4.139 4.350 0.004 0.000 0.194 235 E C 2.002 178.582 176.600 -0.033 0.000 0.997 235 E CA 1.123 57.500 56.400 -0.038 0.000 0.801 235 E CB -0.007 29.696 29.700 0.005 0.000 0.746 235 E HN 0.211 nan 8.360 nan 0.000 0.450 236 L N 0.423 121.600 121.223 -0.076 0.000 2.046 236 L HA -0.197 4.145 4.340 0.004 0.000 0.208 236 L C 2.534 179.380 176.870 -0.039 0.000 1.077 236 L CA 1.001 55.814 54.840 -0.044 0.000 0.747 236 L CB -0.329 41.699 42.059 -0.051 0.000 0.896 236 L HN 0.271 nan 8.230 nan 0.000 0.432 237 I N -1.280 119.222 120.570 -0.114 0.000 2.353 237 I HA -0.252 3.920 4.170 0.004 0.000 0.248 237 I C 2.331 178.485 176.117 0.062 0.000 1.119 237 I CA 1.260 62.515 61.300 -0.075 0.000 1.417 237 I CB -0.219 37.685 38.000 -0.160 0.000 1.078 237 I HN 0.124 nan 8.210 nan 0.000 0.421 238 F N 0.825 120.778 119.950 0.005 0.000 2.146 238 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 238 F C 2.812 178.616 175.800 0.006 0.000 1.096 238 F CA 1.105 59.108 58.000 0.005 0.000 1.275 238 F CB -0.204 38.798 39.000 0.004 0.000 1.008 238 F HN 0.158 nan 8.300 nan 0.000 0.480 239 S N 0.213 116.032 115.700 0.197 0.000 2.528 239 S HA 0.308 4.781 4.470 0.004 0.000 0.219 239 S C 1.255 175.899 174.600 0.074 0.000 0.985 239 S CA 0.216 58.483 58.200 0.111 0.000 0.914 239 S CB 0.108 63.359 63.200 0.084 0.000 0.776 239 S HN 0.395 nan 8.310 nan 0.000 0.526 240 A N 1.038 123.898 122.820 0.068 0.000 2.745 240 A HA -0.236 4.087 4.320 0.004 0.000 0.296 240 A C 0.433 178.037 177.584 0.034 0.000 1.500 240 A CA 1.034 53.099 52.037 0.046 0.000 0.766 240 A CB -2.407 16.623 19.000 0.050 0.000 1.030 240 A HN 0.779 nan 8.150 nan 0.000 0.489 241 R N -0.164 120.352 120.500 0.028 0.000 2.410 241 R HA 0.541 4.884 4.340 0.004 0.000 0.288 241 R C -0.359 175.950 176.300 0.014 0.000 1.051 241 R CA -0.200 55.912 56.100 0.021 0.000 1.021 241 R CB 0.831 31.142 30.300 0.019 0.000 1.032 241 R HN 0.338 nan 8.270 nan 0.000 0.481 242 V N 6.238 126.161 119.914 0.014 0.000 2.398 242 V HA 0.334 4.456 4.120 0.004 0.000 0.286 242 V C 0.182 176.280 176.094 0.006 0.000 1.026 242 V CA -0.630 61.677 62.300 0.011 0.000 0.868 242 V CB 1.396 33.228 31.823 0.016 0.000 0.982 242 V HN 0.664 nan 8.190 nan 0.000 0.443 243 L N 3.826 125.049 121.223 0.000 0.000 2.358 243 L HA 0.629 4.971 4.340 0.004 0.000 0.268 243 L C -0.209 176.657 176.870 -0.006 0.000 1.032 243 L CA -0.817 54.021 54.840 -0.004 0.000 0.805 243 L CB 1.919 43.972 42.059 -0.011 0.000 1.253 243 L HN 0.785 nan 8.230 nan 0.000 0.452 244 D N -0.350 120.047 120.400 -0.006 0.000 2.326 244 D HA 0.270 4.913 4.640 0.004 0.000 0.251 244 D C 1.102 177.393 176.300 -0.014 0.000 1.023 244 D CA -0.405 53.591 54.000 -0.007 0.000 0.966 244 D CB 1.350 42.148 40.800 -0.003 0.000 1.156 244 D HN 0.542 nan 8.370 nan 0.000 0.494 245 G N 0.136 108.926 108.800 -0.016 0.000 2.547 245 G HA2 -0.420 3.543 3.960 0.004 0.000 0.221 245 G HA3 -0.420 3.543 3.960 0.004 0.000 0.221 245 G C 1.284 176.174 174.900 -0.017 0.000 1.140 245 G CA 1.263 46.351 45.100 -0.021 0.000 0.760 245 G HN 0.610 nan 8.290 nan 0.000 0.583 246 K N 0.387 120.780 120.400 -0.012 0.000 2.057 246 K HA -0.085 4.238 4.320 0.004 0.000 0.207 246 K C 2.456 179.048 176.600 -0.014 0.000 1.049 246 K CA 1.507 57.787 56.287 -0.010 0.000 0.931 246 K CB -0.139 32.357 32.500 -0.006 0.000 0.714 246 K HN 0.463 nan 8.250 nan 0.000 0.440 247 E N -0.060 120.132 120.200 -0.013 0.000 2.072 247 E HA -0.140 4.213 4.350 0.004 0.000 0.190 247 E C 1.977 178.565 176.600 -0.020 0.000 0.982 247 E CA 0.855 57.247 56.400 -0.014 0.000 0.803 247 E CB -0.096 29.598 29.700 -0.010 0.000 0.755 247 E HN 0.395 nan 8.360 nan 0.000 0.453 248 A N 1.727 124.533 122.820 -0.024 0.000 1.978 248 A HA -0.258 4.065 4.320 0.004 0.000 0.220 248 A C 2.088 179.651 177.584 -0.034 0.000 1.170 248 A CA 1.856 53.874 52.037 -0.031 0.000 0.636 248 A CB -0.312 18.665 19.000 -0.038 0.000 0.810 248 A HN 0.008 nan 8.150 nan 0.000 0.448 249 K N 0.147 120.528 120.400 -0.032 0.000 2.062 249 K HA 0.113 4.436 4.320 0.004 0.000 0.205 249 K C 2.006 178.584 176.600 -0.036 0.000 1.051 249 K CA 1.544 57.809 56.287 -0.038 0.000 0.941 249 K CB -0.634 31.847 32.500 -0.031 0.000 0.719 249 K HN 0.282 nan 8.250 nan 0.000 0.440 250 A N 0.368 123.172 122.820 -0.027 0.000 1.940 250 A HA -0.118 4.205 4.320 0.004 0.000 0.219 250 A C 2.001 179.570 177.584 -0.025 0.000 1.176 250 A CA 2.025 54.048 52.037 -0.023 0.000 0.631 250 A CB -0.830 18.160 19.000 -0.017 0.000 0.814 250 A HN 0.304 nan 8.150 nan 0.000 0.446 251 V N -3.829 116.069 119.914 -0.027 0.000 3.633 251 V HA 0.526 4.649 4.120 0.004 0.000 0.283 251 V C 1.331 177.406 176.094 -0.032 0.000 1.305 251 V CA 0.642 62.925 62.300 -0.027 0.000 1.153 251 V CB -0.895 30.912 31.823 -0.026 0.000 0.950 251 V HN 1.515 nan 8.190 nan 0.000 0.432 252 G N 0.790 109.568 108.800 -0.038 0.000 2.148 252 G HA2 -0.307 3.656 3.960 0.004 0.000 0.254 252 G HA3 -0.307 3.656 3.960 0.004 0.000 0.254 252 G C 0.467 175.342 174.900 -0.043 0.000 0.981 252 G CA 0.559 45.633 45.100 -0.043 0.000 0.670 252 G HN 0.699 nan 8.290 nan 0.000 0.528 253 L N 0.795 121.994 121.223 -0.041 0.000 2.141 253 L HA 0.401 4.744 4.340 0.004 0.000 0.209 253 L C 1.449 178.293 176.870 -0.044 0.000 1.094 253 L CA 2.018 56.833 54.840 -0.041 0.000 0.763 253 L CB -0.093 41.942 42.059 -0.040 0.000 0.908 253 L HN 0.700 nan 8.230 nan 0.000 0.437 254 I N -5.759 114.782 120.570 -0.050 0.000 2.934 254 I HA 0.417 4.590 4.170 0.004 0.000 0.306 254 I C 0.416 176.487 176.117 -0.078 0.000 1.110 254 I CA -0.489 60.781 61.300 -0.050 0.000 1.019 254 I CB 1.845 39.818 38.000 -0.045 0.000 1.227 254 I HN -0.250 nan 8.210 nan 0.000 0.434 255 S N 0.152 115.790 115.700 -0.103 0.000 2.497 255 S HA 0.269 4.742 4.470 0.004 0.000 0.218 255 S C 0.139 174.425 174.600 -0.522 0.000 1.023 255 S CA 0.184 58.219 58.200 -0.275 0.000 0.913 255 S CB -0.149 62.891 63.200 -0.266 0.000 0.800 255 S HN 0.606 nan 8.310 nan 0.000 0.505 256 H N 0.154 119.214 119.070 -0.016 0.000 2.759 256 H HA 0.621 5.180 4.556 0.005 0.000 0.354 256 H C -1.381 173.932 175.328 -0.025 0.000 1.074 256 H CA -0.378 55.658 56.048 -0.019 0.000 1.226 256 H CB 1.883 31.631 29.762 -0.022 0.000 1.648 256 H HN 0.039 nan 8.280 nan 0.000 0.529 257 V N 5.034 124.997 119.914 0.081 0.000 2.709 257 V HA 0.549 4.672 4.120 0.004 0.000 0.308 257 V C -1.546 174.570 176.094 0.037 0.000 1.062 257 V CA -0.520 61.803 62.300 0.038 0.000 0.901 257 V CB 2.037 33.864 31.823 0.008 0.000 1.003 257 V HN 0.475 nan 8.190 nan 0.000 0.425 258 L N 3.650 124.886 121.223 0.023 0.000 2.415 258 L HA 0.626 4.969 4.340 0.004 0.000 0.256 258 L C -0.453 176.423 176.870 0.010 0.000 1.010 258 L CA -0.573 54.276 54.840 0.015 0.000 0.826 258 L CB 1.890 43.955 42.059 0.010 0.000 1.405 258 L HN 0.618 nan 8.230 nan 0.000 0.410 259 E N 0.798 121.002 120.200 0.008 0.000 2.384 259 E HA 0.215 4.567 4.350 0.004 0.000 0.266 259 E C -0.543 176.063 176.600 0.009 0.000 1.012 259 E CA -0.018 56.386 56.400 0.007 0.000 0.901 259 E CB 0.708 30.412 29.700 0.005 0.000 0.967 259 E HN 0.392 nan 8.360 nan 0.000 0.435 260 Q N 2.277 122.084 119.800 0.011 0.000 2.443 260 Q HA 0.184 4.527 4.340 0.004 0.000 0.232 260 Q C -0.717 175.291 176.000 0.014 0.000 1.026 260 Q CA -0.105 55.707 55.803 0.015 0.000 0.924 260 Q CB 0.524 29.272 28.738 0.015 0.000 1.256 260 Q HN 0.619 nan 8.270 nan 0.000 0.519 261 N N -0.863 117.847 118.700 0.018 0.000 2.545 261 N HA 0.155 4.897 4.740 0.004 0.000 0.289 261 N C 0.087 175.606 175.510 0.015 0.000 1.279 261 N CA -0.175 52.884 53.050 0.015 0.000 0.824 261 N CB 0.300 38.798 38.487 0.017 0.000 1.395 261 N HN 0.685 nan 8.380 nan 0.000 0.526 262 Q N -0.790 119.017 119.800 0.012 0.000 2.096 262 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 262 Q C 0.544 176.551 176.000 0.012 0.000 0.982 262 Q CA 1.325 57.135 55.803 0.010 0.000 0.850 262 Q CB -0.369 28.374 28.738 0.008 0.000 0.901 262 Q HN 0.611 nan 8.270 nan 0.000 0.422 263 E N 0.615 120.825 120.200 0.016 0.000 2.265 263 E HA -0.080 4.273 4.350 0.004 0.000 0.196 263 E C 1.069 177.680 176.600 0.019 0.000 0.996 263 E CA 1.080 57.491 56.400 0.018 0.000 0.832 263 E CB -0.188 29.528 29.700 0.027 0.000 0.756 263 E HN 0.705 nan 8.360 nan 0.000 0.491 264 G N 2.795 111.609 108.800 0.024 0.000 2.182 264 G HA2 -0.241 3.722 3.960 0.004 0.000 0.248 264 G HA3 -0.241 3.722 3.960 0.004 0.000 0.248 264 G C 0.018 174.943 174.900 0.043 0.000 1.042 264 G CA 0.630 45.747 45.100 0.028 0.000 0.775 264 G HN 0.375 nan 8.290 nan 0.000 0.501 265 D N -1.832 118.605 120.400 0.062 0.000 2.692 265 D HA 0.531 5.173 4.640 0.004 0.000 0.290 265 D C 1.522 177.900 176.300 0.130 0.000 1.455 265 D CA 0.824 54.891 54.000 0.111 0.000 0.796 265 D CB -0.174 40.706 40.800 0.133 0.000 1.131 265 D HN 0.604 nan 8.370 nan 0.000 0.467 266 A N 0.870 123.734 122.820 0.074 0.000 1.940 266 A HA 0.083 4.405 4.320 0.004 0.000 0.219 266 A C 2.346 179.953 177.584 0.038 0.000 1.176 266 A CA 1.973 54.037 52.037 0.044 0.000 0.631 266 A CB -0.653 18.362 19.000 0.025 0.000 0.814 266 A HN 0.416 nan 8.150 nan 0.000 0.446 267 A N -1.474 121.381 122.820 0.058 0.000 1.898 267 A HA -0.091 4.232 4.320 0.004 0.000 0.216 267 A C 2.144 179.768 177.584 0.067 0.000 1.181 267 A CA 1.654 53.718 52.037 0.046 0.000 0.620 267 A CB -0.809 18.218 19.000 0.044 0.000 0.819 267 A HN 0.766 nan 8.150 nan 0.000 0.442 268 Y N 0.524 120.823 120.300 -0.002 0.000 2.181 268 Y HA -0.186 4.367 4.550 0.004 0.000 0.288 268 Y C 2.424 178.310 175.900 -0.024 0.000 1.146 268 Y CA 1.877 59.976 58.100 -0.001 0.000 1.164 268 Y CB -0.189 38.280 38.460 0.014 0.000 0.982 268 Y HN 0.146 nan 8.280 nan 0.000 0.515 269 R N 0.669 121.093 120.500 -0.128 0.000 2.081 269 R HA -0.159 4.184 4.340 0.004 0.000 0.235 269 R C 2.190 178.358 176.300 -0.220 0.000 1.131 269 R CA 1.706 57.677 56.100 -0.215 0.000 0.960 269 R CB -0.664 29.595 30.300 -0.068 0.000 0.856 269 R HN 0.279 nan 8.270 nan 0.000 0.436 270 K N 0.901 121.209 120.400 -0.153 0.000 2.097 270 K HA 0.008 4.330 4.320 0.004 0.000 0.205 270 K C 1.843 178.305 176.600 -0.230 0.000 1.050 270 K CA 1.558 57.741 56.287 -0.173 0.000 0.938 270 K CB -0.385 32.037 32.500 -0.129 0.000 0.718 270 K HN 0.087 nan 8.250 nan 0.000 0.442 271 A N 0.999 123.695 122.820 -0.207 0.000 1.883 271 A HA -0.134 4.188 4.320 0.004 0.000 0.217 271 A C 2.252 179.670 177.584 -0.277 0.000 1.186 271 A CA 1.801 53.717 52.037 -0.202 0.000 0.624 271 A CB -0.840 18.099 19.000 -0.103 0.000 0.822 271 A HN 0.336 nan 8.150 nan 0.000 0.444 272 L N -0.774 120.227 121.223 -0.370 0.000 2.012 272 L HA -0.245 4.097 4.340 0.004 0.000 0.210 272 L C 2.459 179.161 176.870 -0.279 0.000 1.073 272 L CA 1.945 56.577 54.840 -0.347 0.000 0.748 272 L CB -0.638 41.157 42.059 -0.439 0.000 0.891 272 L HN 0.457 nan 8.230 nan 0.000 0.431 273 D N -0.121 120.120 120.400 -0.266 0.000 2.123 273 D HA -0.223 4.419 4.640 0.004 0.000 0.196 273 D C 2.034 178.156 176.300 -0.297 0.000 0.992 273 D CA 0.965 54.825 54.000 -0.234 0.000 0.833 273 D CB 0.065 40.746 40.800 -0.199 0.000 0.954 273 D HN 0.104 nan 8.370 nan 0.000 0.455 274 L N 0.246 121.245 121.223 -0.373 0.000 2.056 274 L HA 0.064 4.407 4.340 0.004 0.000 0.207 274 L C 2.139 178.504 176.870 -0.842 0.000 1.078 274 L CA 1.932 56.450 54.840 -0.537 0.000 0.749 274 L CB -1.002 40.763 42.059 -0.490 0.000 0.901 274 L HN 0.067 nan 8.230 nan 0.000 0.433 275 A N -0.140 122.320 122.820 -0.600 0.000 1.873 275 A HA -0.267 4.056 4.320 0.004 0.000 0.218 275 A C 2.404 179.766 177.584 -0.369 0.000 1.193 275 A CA 2.055 53.795 52.037 -0.495 0.000 0.629 275 A CB -0.657 18.209 19.000 -0.223 0.000 0.826 275 A HN 0.513 nan 8.150 nan 0.000 0.447 276 R N -0.233 120.109 120.500 -0.263 0.000 2.159 276 R HA -0.155 4.188 4.340 0.004 0.000 0.237 276 R C 1.920 178.146 176.300 -0.123 0.000 1.131 276 R CA 1.473 57.485 56.100 -0.147 0.000 0.982 276 R CB -0.343 29.883 30.300 -0.124 0.000 0.868 276 R HN 0.717 nan 8.270 nan 0.000 0.453 277 E N -0.199 119.864 120.200 -0.229 0.000 2.204 277 E HA -0.144 4.208 4.350 0.004 0.000 0.194 277 E C 1.607 178.293 176.600 0.143 0.000 0.989 277 E CA 0.935 57.282 56.400 -0.089 0.000 0.824 277 E CB -0.045 29.572 29.700 -0.139 0.000 0.756 277 E HN 0.458 nan 8.360 nan 0.000 0.477 278 F N 0.688 120.637 119.950 -0.001 0.000 2.270 278 F HA -0.020 4.510 4.527 0.004 0.000 0.295 278 F C 2.207 178.020 175.800 0.021 0.000 1.087 278 F CA -0.144 57.861 58.000 0.009 0.000 1.365 278 F CB -0.133 38.869 39.000 0.003 0.000 1.056 278 F HN -0.062 nan 8.300 nan 0.000 0.506 279 L N 0.609 121.947 121.223 0.192 0.000 2.064 279 L HA -0.226 4.117 4.340 0.004 0.000 0.216 279 L C -0.631 176.314 176.870 0.125 0.000 1.077 279 L CA 1.597 56.513 54.840 0.126 0.000 0.766 279 L CB -2.213 39.886 42.059 0.067 0.000 0.890 279 L HN 0.118 nan 8.230 nan 0.000 0.435 280 P HA -0.069 nan 4.420 nan 0.000 0.229 280 P C 0.331 177.768 177.300 0.228 0.000 1.160 280 P CA 0.591 63.770 63.100 0.132 0.000 0.777 280 P CB 0.110 31.866 31.700 0.093 0.000 0.814 281 Q N -0.040 119.880 119.800 0.200 0.000 2.417 281 Q HA 0.439 4.782 4.340 0.004 0.000 0.241 281 Q C 0.966 177.025 176.000 0.098 0.000 1.008 281 Q CA 0.107 56.017 55.803 0.179 0.000 0.901 281 Q CB -0.365 28.415 28.738 0.069 0.000 1.259 281 Q HN 0.020 nan 8.270 nan 0.000 0.489 282 G N 2.398 111.042 108.800 -0.261 0.000 2.255 282 G HA2 0.088 4.050 3.960 0.004 0.000 0.267 282 G HA3 0.088 4.050 3.960 0.004 0.000 0.267 282 G C -1.760 173.010 174.900 -0.216 0.000 1.177 282 G CA -0.855 43.909 45.100 -0.559 0.000 1.027 282 G HN 0.494 nan 8.290 nan 0.000 0.437 283 P HA -0.167 nan 4.420 nan 0.000 0.215 283 P C 2.136 179.389 177.300 -0.080 0.000 1.157 283 P CA 0.623 63.693 63.100 -0.049 0.000 0.874 283 P CB 0.198 31.897 31.700 -0.002 0.000 0.790 284 V N -0.006 119.846 119.914 -0.103 0.000 2.343 284 V HA -0.267 3.855 4.120 0.004 0.000 0.247 284 V C 2.467 178.486 176.094 -0.126 0.000 1.051 284 V CA 2.290 64.529 62.300 -0.102 0.000 1.036 284 V CB -1.784 29.976 31.823 -0.106 0.000 0.654 284 V HN 0.113 nan 8.190 nan 0.000 0.451 285 A N -0.628 122.086 122.820 -0.175 0.000 1.933 285 A HA -0.202 4.121 4.320 0.004 0.000 0.218 285 A C 2.236 179.739 177.584 -0.135 0.000 1.175 285 A CA 1.890 53.820 52.037 -0.179 0.000 0.628 285 A CB -0.444 18.418 19.000 -0.230 0.000 0.814 285 A HN 0.403 nan 8.150 nan 0.000 0.444 286 M N -0.393 119.132 119.600 -0.125 0.000 2.117 286 M HA -0.134 4.349 4.480 0.004 0.000 0.262 286 M C 2.232 178.476 176.300 -0.094 0.000 1.065 286 M CA 1.554 56.787 55.300 -0.111 0.000 1.114 286 M CB -1.128 31.416 32.600 -0.094 0.000 1.361 286 M HN 0.447 nan 8.290 nan 0.000 0.408 287 R N 0.003 120.458 120.500 -0.075 0.000 2.066 287 R HA -0.084 4.259 4.340 0.004 0.000 0.232 287 R C 2.173 178.440 176.300 -0.055 0.000 1.131 287 R CA 1.731 57.797 56.100 -0.056 0.000 0.955 287 R CB -0.892 29.383 30.300 -0.042 0.000 0.851 287 R HN 0.441 nan 8.270 nan 0.000 0.432 288 V N -1.371 118.506 119.914 -0.062 0.000 2.759 288 V HA -0.006 4.116 4.120 0.004 0.000 0.256 288 V C 2.197 178.264 176.094 -0.046 0.000 1.080 288 V CA 1.572 63.842 62.300 -0.051 0.000 1.101 288 V CB -0.669 31.119 31.823 -0.058 0.000 0.698 288 V HN 0.246 nan 8.190 nan 0.000 0.477 289 A N 0.974 123.757 122.820 -0.061 0.000 1.897 289 A HA -0.142 4.181 4.320 0.004 0.000 0.215 289 A C 2.379 179.931 177.584 -0.053 0.000 1.181 289 A CA 1.969 53.973 52.037 -0.055 0.000 0.620 289 A CB -0.572 18.382 19.000 -0.076 0.000 0.821 289 A HN 0.614 nan 8.150 nan 0.000 0.443 290 K N -0.126 120.235 120.400 -0.063 0.000 2.057 290 K HA -0.088 4.234 4.320 0.004 0.000 0.207 290 K C 1.848 178.426 176.600 -0.037 0.000 1.049 290 K CA 1.441 57.694 56.287 -0.056 0.000 0.931 290 K CB -0.347 32.118 32.500 -0.059 0.000 0.714 290 K HN 0.460 nan 8.250 nan 0.000 0.440 291 L N 0.479 121.683 121.223 -0.032 0.000 2.017 291 L HA -0.163 4.180 4.340 0.004 0.000 0.208 291 L C 2.713 179.572 176.870 -0.018 0.000 1.073 291 L CA 1.296 56.122 54.840 -0.022 0.000 0.745 291 L CB -0.686 41.361 42.059 -0.020 0.000 0.894 291 L HN 0.324 nan 8.230 nan 0.000 0.432 292 A N 0.339 123.149 122.820 -0.017 0.000 1.908 292 A HA -0.207 4.116 4.320 0.004 0.000 0.218 292 A C 2.205 179.781 177.584 -0.014 0.000 1.181 292 A CA 1.750 53.781 52.037 -0.010 0.000 0.627 292 A CB -0.687 18.311 19.000 -0.003 0.000 0.818 292 A HN 0.363 nan 8.150 nan 0.000 0.445 293 I N -0.410 120.147 120.570 -0.020 0.000 2.163 293 I HA -0.231 3.942 4.170 0.004 0.000 0.240 293 I C 2.254 178.360 176.117 -0.019 0.000 1.081 293 I CA 1.275 62.562 61.300 -0.021 0.000 1.353 293 I CB -0.486 37.496 38.000 -0.030 0.000 1.054 293 I HN 0.266 nan 8.210 nan 0.000 0.407 294 N N 0.666 119.355 118.700 -0.019 0.000 2.104 294 N HA -0.207 4.536 4.740 0.004 0.000 0.190 294 N C 1.902 177.405 175.510 -0.012 0.000 1.024 294 N CA 1.447 54.488 53.050 -0.015 0.000 0.853 294 N CB -0.263 38.215 38.487 -0.015 0.000 1.008 294 N HN 0.426 nan 8.380 nan 0.000 0.424 295 Q N -0.543 119.250 119.800 -0.012 0.000 2.049 295 Q HA 0.087 4.429 4.340 0.004 0.000 0.198 295 Q C 2.198 178.193 176.000 -0.009 0.000 0.971 295 Q CA 1.322 57.120 55.803 -0.009 0.000 0.833 295 Q CB -0.384 28.349 28.738 -0.008 0.000 0.896 295 Q HN 0.396 nan 8.270 nan 0.000 0.434 296 G N 0.577 109.371 108.800 -0.009 0.000 2.450 296 G HA2 -0.239 3.724 3.960 0.004 0.000 0.220 296 G HA3 -0.239 3.724 3.960 0.004 0.000 0.220 296 G C 1.347 176.241 174.900 -0.010 0.000 1.130 296 G CA 0.650 45.744 45.100 -0.009 0.000 0.760 296 G HN 0.164 nan 8.290 nan 0.000 0.557 297 M N 0.481 120.075 119.600 -0.011 0.000 2.358 297 M HA 0.043 4.526 4.480 0.004 0.000 0.264 297 M C 1.374 177.668 176.300 -0.010 0.000 1.064 297 M CA 0.850 56.144 55.300 -0.011 0.000 1.093 297 M CB -0.317 32.276 32.600 -0.012 0.000 1.401 297 M HN 0.124 nan 8.290 nan 0.000 0.440 298 E N 0.729 120.924 120.200 -0.009 0.000 2.499 298 E HA 0.204 4.556 4.350 0.004 0.000 0.199 298 E C 0.154 176.750 176.600 -0.007 0.000 1.016 298 E CA 0.008 56.403 56.400 -0.008 0.000 0.933 298 E CB 0.198 29.893 29.700 -0.008 0.000 1.050 298 E HN 0.328 nan 8.360 nan 0.000 0.462 299 V N -2.398 117.511 119.914 -0.007 0.000 3.182 299 V HA 0.398 4.520 4.120 0.004 0.000 0.308 299 V C -0.204 175.885 176.094 -0.007 0.000 1.240 299 V CA -1.418 60.878 62.300 -0.007 0.000 1.063 299 V CB 1.899 33.718 31.823 -0.006 0.000 1.076 299 V HN 0.026 nan 8.190 nan 0.000 0.446 300 D N 0.777 121.173 120.400 -0.007 0.000 2.378 300 D HA -0.020 4.623 4.640 0.004 0.000 0.238 300 D C 1.065 177.360 176.300 -0.008 0.000 1.180 300 D CA -0.285 53.711 54.000 -0.007 0.000 0.895 300 D CB 1.502 42.298 40.800 -0.007 0.000 1.192 300 D HN 0.593 nan 8.370 nan 0.000 0.438 301 L N 2.750 123.967 121.223 -0.009 0.000 2.042 301 L HA -0.203 4.140 4.340 0.004 0.000 0.210 301 L C 2.215 179.078 176.870 -0.011 0.000 1.076 301 L CA 1.436 56.269 54.840 -0.010 0.000 0.749 301 L CB -0.669 41.383 42.059 -0.011 0.000 0.893 301 L HN 0.491 nan 8.230 nan 0.000 0.432 302 V N -0.712 119.196 119.914 -0.011 0.000 2.295 302 V HA -0.310 3.813 4.120 0.004 0.000 0.246 302 V C 2.480 178.568 176.094 -0.011 0.000 1.049 302 V CA 2.240 64.533 62.300 -0.012 0.000 1.024 302 V CB -0.986 30.831 31.823 -0.011 0.000 0.648 302 V HN 0.541 nan 8.190 nan 0.000 0.447 303 T N 0.190 114.739 114.554 -0.009 0.000 2.788 303 T HA -0.113 4.239 4.350 0.004 0.000 0.268 303 T C 1.898 176.594 174.700 -0.008 0.000 1.044 303 T CA 1.435 63.531 62.100 -0.008 0.000 1.139 303 T CB -0.633 68.231 68.868 -0.006 0.000 0.867 303 T HN 0.633 nan 8.240 nan 0.000 0.454 304 G N 1.454 110.249 108.800 -0.009 0.000 2.442 304 G HA2 -0.158 3.805 3.960 0.004 0.000 0.219 304 G HA3 -0.158 3.805 3.960 0.004 0.000 0.219 304 G C 1.442 176.337 174.900 -0.009 0.000 1.141 304 G CA 0.534 45.628 45.100 -0.009 0.000 0.763 304 G HN 0.460 nan 8.290 nan 0.000 0.554 305 L N 0.428 121.644 121.223 -0.012 0.000 2.156 305 L HA 0.038 4.381 4.340 0.004 0.000 0.208 305 L C 3.320 180.182 176.870 -0.015 0.000 1.095 305 L CA 0.757 55.587 54.840 -0.017 0.000 0.770 305 L CB -0.311 41.735 42.059 -0.022 0.000 0.914 305 L HN 0.308 nan 8.230 nan 0.000 0.439 306 A N 0.325 123.138 122.820 -0.011 0.000 1.929 306 A HA -0.114 4.209 4.320 0.004 0.000 0.216 306 A C 2.206 179.790 177.584 -0.001 0.000 1.176 306 A CA 1.146 53.179 52.037 -0.008 0.000 0.628 306 A CB -0.480 18.516 19.000 -0.007 0.000 0.816 306 A HN 0.317 nan 8.150 nan 0.000 0.444 307 I N -0.525 120.045 120.570 -0.001 0.000 2.226 307 I HA -0.249 3.924 4.170 0.004 0.000 0.245 307 I C 2.547 178.671 176.117 0.012 0.000 1.100 307 I CA 1.734 63.036 61.300 0.003 0.000 1.374 307 I CB -0.233 37.767 38.000 -0.001 0.000 1.057 307 I HN 0.544 nan 8.210 nan 0.000 0.413 308 E N 1.148 121.355 120.200 0.011 0.000 2.077 308 E HA -0.307 4.045 4.350 0.004 0.000 0.193 308 E C 2.096 178.726 176.600 0.050 0.000 0.989 308 E CA 1.514 57.930 56.400 0.026 0.000 0.800 308 E CB -0.030 29.676 29.700 0.010 0.000 0.746 308 E HN 0.492 nan 8.360 nan 0.000 0.452 309 E N 0.088 120.300 120.200 0.021 0.000 2.058 309 E HA -0.229 4.124 4.350 0.004 0.000 0.194 309 E C 1.956 178.595 176.600 0.066 0.000 0.997 309 E CA 1.259 57.673 56.400 0.023 0.000 0.801 309 E CB -0.234 29.461 29.700 -0.009 0.000 0.746 309 E HN 0.324 nan 8.360 nan 0.000 0.450 310 A N 0.263 123.108 122.820 0.041 0.000 1.972 310 A HA -0.166 4.156 4.320 0.004 0.000 0.219 310 A C 2.408 180.018 177.584 0.043 0.000 1.169 310 A CA 1.359 53.418 52.037 0.037 0.000 0.635 310 A CB -0.742 18.268 19.000 0.018 0.000 0.810 310 A HN 0.535 nan 8.150 nan 0.000 0.446 311 C N -2.737 116.592 119.300 0.048 0.000 2.475 311 C HA 0.015 4.478 4.460 0.004 0.000 0.279 311 C C 2.420 177.434 174.990 0.040 0.000 1.322 311 C CA 0.837 59.872 59.018 0.030 0.000 1.734 311 C CB -1.436 26.316 27.740 0.020 0.000 2.005 311 C HN 0.741 nan 8.230 nan 0.000 0.495 312 Y N 2.161 122.442 120.300 -0.033 0.000 2.181 312 Y HA -0.126 4.426 4.550 0.004 0.000 0.288 312 Y C 2.501 178.382 175.900 -0.032 0.000 1.146 312 Y CA 1.647 59.726 58.100 -0.035 0.000 1.164 312 Y CB -0.444 37.996 38.460 -0.032 0.000 0.982 312 Y HN 0.232 nan 8.280 nan 0.000 0.515 313 A N 0.150 123.088 122.820 0.196 0.000 1.986 313 A HA -0.307 4.015 4.320 0.004 0.000 0.220 313 A C 2.030 179.615 177.584 0.002 0.000 1.171 313 A CA 2.104 54.208 52.037 0.113 0.000 0.640 313 A CB -0.757 18.294 19.000 0.085 0.000 0.811 313 A HN 0.703 nan 8.150 nan 0.000 0.451 314 Q N -0.938 118.845 119.800 -0.029 0.000 2.364 314 Q HA -0.095 4.247 4.340 0.004 0.000 0.207 314 Q C 2.002 177.941 176.000 -0.102 0.000 0.970 314 Q CA 1.543 57.314 55.803 -0.054 0.000 0.888 314 Q CB -0.215 28.496 28.738 -0.046 0.000 0.951 314 Q HN 0.922 nan 8.270 nan 0.000 0.469 315 T N -2.751 111.694 114.554 -0.182 0.000 3.057 315 T HA 0.114 4.467 4.350 0.004 0.000 0.254 315 T C 1.736 176.312 174.700 -0.207 0.000 1.094 315 T CA -0.078 61.880 62.100 -0.236 0.000 1.088 315 T CB -0.041 68.599 68.868 -0.379 0.000 0.934 315 T HN 0.109 nan 8.240 nan 0.000 0.497 316 I N 2.427 122.897 120.570 -0.167 0.000 2.127 316 I HA -0.023 4.150 4.170 0.004 0.000 0.241 316 I C -0.587 175.502 176.117 -0.046 0.000 1.075 316 I CA 1.058 62.309 61.300 -0.081 0.000 1.334 316 I CB -0.977 37.026 38.000 0.005 0.000 1.040 316 I HN 0.239 nan 8.210 nan 0.000 0.405 317 P HA 0.058 nan 4.420 nan 0.000 0.244 317 P C -0.203 177.082 177.300 -0.026 0.000 1.632 317 P CA 0.348 63.435 63.100 -0.021 0.000 0.944 317 P CB -0.709 30.983 31.700 -0.012 0.000 1.569 318 T N -3.424 111.105 114.554 -0.042 0.000 2.929 318 T HA 0.363 4.716 4.350 0.004 0.000 0.284 318 T C 1.167 175.858 174.700 -0.014 0.000 1.014 318 T CA -0.744 61.334 62.100 -0.037 0.000 1.051 318 T CB 2.146 70.972 68.868 -0.070 0.000 1.028 318 T HN -0.149 nan 8.240 nan 0.000 0.485 319 K N 0.599 121.002 120.400 0.006 0.000 2.148 319 K HA -0.082 4.240 4.320 0.004 0.000 0.204 319 K C 1.498 178.135 176.600 0.063 0.000 1.050 319 K CA 1.180 57.486 56.287 0.031 0.000 0.942 319 K CB -0.111 32.410 32.500 0.035 0.000 0.724 319 K HN 0.576 nan 8.250 nan 0.000 0.446 320 D N 0.699 121.134 120.400 0.059 0.000 2.123 320 D HA -0.185 4.458 4.640 0.004 0.000 0.196 320 D C 1.829 178.187 176.300 0.095 0.000 0.992 320 D CA 1.090 55.165 54.000 0.125 0.000 0.833 320 D CB -0.088 40.669 40.800 -0.073 0.000 0.954 320 D HN 0.135 nan 8.370 nan 0.000 0.455 321 R N 0.255 120.743 120.500 -0.019 0.000 2.096 321 R HA -0.068 4.274 4.340 0.004 0.000 0.235 321 R C 2.300 178.630 176.300 0.049 0.000 1.127 321 R CA 0.742 56.829 56.100 -0.022 0.000 0.968 321 R CB -0.193 30.062 30.300 -0.076 0.000 0.861 321 R HN 0.212 nan 8.270 nan 0.000 0.440 322 L N 0.246 121.502 121.223 0.056 0.000 2.109 322 L HA -0.098 4.244 4.340 0.004 0.000 0.207 322 L C 2.481 179.407 176.870 0.093 0.000 1.086 322 L CA 1.111 55.989 54.840 0.064 0.000 0.760 322 L CB -0.414 41.673 42.059 0.047 0.000 0.910 322 L HN 0.223 nan 8.230 nan 0.000 0.437 323 E N 0.955 121.231 120.200 0.127 0.000 2.077 323 E HA -0.165 4.188 4.350 0.004 0.000 0.193 323 E C 2.118 178.813 176.600 0.158 0.000 0.989 323 E CA 1.626 58.102 56.400 0.127 0.000 0.800 323 E CB -0.487 29.303 29.700 0.150 0.000 0.746 323 E HN 0.293 nan 8.360 nan 0.000 0.452 324 G N 0.957 109.931 108.800 0.290 0.000 2.476 324 G HA2 -0.261 3.702 3.960 0.004 0.000 0.218 324 G HA3 -0.261 3.702 3.960 0.004 0.000 0.218 324 G C 1.665 176.676 174.900 0.186 0.000 1.164 324 G CA 1.178 46.450 45.100 0.286 0.000 0.768 324 G HN 0.326 nan 8.290 nan 0.000 0.560 325 L N -0.245 121.066 121.223 0.146 0.000 2.056 325 L HA 0.065 4.408 4.340 0.004 0.000 0.207 325 L C 2.808 179.778 176.870 0.167 0.000 1.078 325 L CA 0.400 55.333 54.840 0.155 0.000 0.749 325 L CB -0.404 41.719 42.059 0.107 0.000 0.901 325 L HN 0.185 nan 8.230 nan 0.000 0.433 326 L N -0.210 121.081 121.223 0.113 0.000 2.017 326 L HA -0.240 4.103 4.340 0.004 0.000 0.208 326 L C 2.791 179.702 176.870 0.068 0.000 1.073 326 L CA 1.487 56.373 54.840 0.076 0.000 0.745 326 L CB -0.308 41.782 42.059 0.051 0.000 0.894 326 L HN 0.272 nan 8.230 nan 0.000 0.432 327 A N -0.408 122.457 122.820 0.075 0.000 1.908 327 A HA -0.315 4.008 4.320 0.004 0.000 0.218 327 A C 2.101 179.738 177.584 0.088 0.000 1.181 327 A CA 1.838 53.905 52.037 0.050 0.000 0.627 327 A CB -1.016 17.995 19.000 0.019 0.000 0.818 327 A HN 0.530 nan 8.150 nan 0.000 0.445 328 F N 0.775 120.733 119.950 0.013 0.000 2.126 328 F HA -0.168 4.362 4.527 0.005 0.000 0.299 328 F C 2.165 177.972 175.800 0.011 0.000 1.096 328 F CA 2.247 60.257 58.000 0.017 0.000 1.255 328 F CB -0.197 38.820 39.000 0.029 0.000 0.997 328 F HN 0.234 nan 8.300 nan 0.000 0.479 329 K N 0.324 120.687 120.400 -0.061 0.000 2.097 329 K HA -0.160 4.162 4.320 0.004 0.000 0.205 329 K C 1.599 178.109 176.600 -0.149 0.000 1.050 329 K CA 1.778 57.977 56.287 -0.146 0.000 0.938 329 K CB -0.220 32.279 32.500 -0.001 0.000 0.718 329 K HN 0.398 nan 8.250 nan 0.000 0.442 330 E N 0.505 120.653 120.200 -0.086 0.000 2.489 330 E HA -0.004 4.349 4.350 0.004 0.000 0.193 330 E C -0.624 175.922 176.600 -0.090 0.000 1.057 330 E CA 0.019 56.375 56.400 -0.073 0.000 0.866 330 E CB 0.287 29.964 29.700 -0.038 0.000 0.916 330 E HN 0.190 nan 8.360 nan 0.000 0.500 331 K N 1.031 121.350 120.400 -0.135 0.000 3.077 331 K HA -0.250 4.073 4.320 0.004 0.000 0.264 331 K C -0.249 176.316 176.600 -0.057 0.000 1.008 331 K CA 0.668 56.880 56.287 -0.125 0.000 0.740 331 K CB -1.678 30.738 32.500 -0.140 0.000 1.273 331 K HN 0.297 nan 8.250 nan 0.000 0.477 332 R N -1.443 119.036 120.500 -0.035 0.000 2.888 332 R HA 0.626 4.969 4.340 0.004 0.000 0.266 332 R C -3.138 173.150 176.300 -0.020 0.000 1.020 332 R CA -2.389 53.695 56.100 -0.027 0.000 0.963 332 R CB 0.867 31.147 30.300 -0.034 0.000 1.197 332 R HN -0.274 nan 8.270 nan 0.000 0.481 333 P HA 0.152 nan 4.420 nan 0.000 0.271 333 P C -2.324 174.911 177.300 -0.108 0.000 1.220 333 P CA -0.942 62.130 63.100 -0.047 0.000 0.768 333 P CB 0.344 32.018 31.700 -0.042 0.000 0.848 334 P HA 0.186 nan 4.420 nan 0.000 0.274 334 P C -0.634 176.354 177.300 -0.521 0.000 1.237 334 P CA -0.167 62.701 63.100 -0.388 0.000 0.793 334 P CB 0.871 32.240 31.700 -0.550 0.000 0.977 335 R N 2.360 122.551 120.500 -0.515 0.000 2.412 335 R HA 0.358 4.700 4.340 0.004 0.000 0.304 335 R C -0.481 175.640 176.300 -0.298 0.000 1.066 335 R CA -0.613 55.286 56.100 -0.336 0.000 0.923 335 R CB 0.157 30.368 30.300 -0.149 0.000 1.156 335 R HN 0.558 nan 8.270 nan 0.000 0.513 336 Y N 1.053 121.361 120.300 0.012 0.000 2.335 336 Y HA 0.307 4.860 4.550 0.005 0.000 0.323 336 Y C 1.371 177.276 175.900 0.008 0.000 1.224 336 Y CA -0.530 57.574 58.100 0.007 0.000 1.241 336 Y CB 1.850 40.313 38.460 0.005 0.000 1.235 336 Y HN 0.251 nan 8.280 nan 0.000 0.492 337 K N 0.948 121.460 120.400 0.187 0.000 2.520 337 K HA 0.317 4.639 4.320 0.004 0.000 0.206 337 K C 0.821 177.463 176.600 0.069 0.000 1.122 337 K CA 0.374 56.720 56.287 0.099 0.000 1.045 337 K CB 1.435 33.976 32.500 0.067 0.000 0.932 337 K HN 1.018 nan 8.250 nan 0.000 0.571 338 G N 2.576 111.415 108.800 0.064 0.000 4.731 338 G HA2 -0.366 3.597 3.960 0.004 0.000 0.266 338 G HA3 -0.366 3.597 3.960 0.004 0.000 0.266 338 G C 0.145 175.044 174.900 -0.003 0.000 1.635 338 G CA 0.111 45.219 45.100 0.015 0.000 1.229 338 G HN 0.454 nan 8.290 nan 0.000 0.663 339 E N 0.000 120.205 120.200 0.009 0.000 2.725 339 E HA 0.000 4.353 4.350 0.004 0.000 0.291 339 E CA 0.000 56.402 56.400 0.003 0.000 0.976 339 E CB 0.000 29.708 29.700 0.014 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440