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_B 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 0.000 176.281 176.300 -0.032 0.000 2.045 75 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 75 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 76 E N 0.492 120.671 120.200 -0.035 0.000 2.418 76 E HA 0.031 4.382 4.350 0.002 0.000 0.197 76 E C 0.834 177.413 176.600 -0.036 0.000 1.026 76 E CA 0.615 56.995 56.400 -0.034 0.000 0.862 76 E CB 1.253 30.934 29.700 -0.032 0.000 0.799 76 E HN 0.197 nan 8.360 nan 0.000 0.518 77 L N 1.289 122.493 121.223 -0.033 0.000 2.406 77 L HA 0.392 4.733 4.340 0.002 0.000 0.270 77 L C -1.164 175.689 176.870 -0.028 0.000 0.982 77 L CA -0.784 54.034 54.840 -0.036 0.000 0.843 77 L CB 1.262 43.303 42.059 -0.031 0.000 1.225 77 L HN -0.214 nan 8.230 nan 0.000 0.412 78 R N 2.732 123.211 120.500 -0.034 0.000 2.368 78 R HA 0.623 4.964 4.340 0.002 0.000 0.302 78 R C -1.123 175.165 176.300 -0.021 0.000 1.002 78 R CA -0.293 55.792 56.100 -0.025 0.000 0.929 78 R CB 1.901 32.181 30.300 -0.033 0.000 1.073 78 R HN 0.362 nan 8.270 nan 0.000 0.464 79 V N 4.913 124.826 119.914 -0.002 0.000 2.349 79 V HA 0.486 4.607 4.120 0.002 0.000 0.284 79 V C -0.184 175.923 176.094 0.022 0.000 1.014 79 V CA -0.722 61.577 62.300 -0.002 0.000 0.826 79 V CB 1.365 33.199 31.823 0.019 0.000 1.009 79 V HN 0.603 nan 8.190 nan 0.000 0.431 80 R N 3.200 123.696 120.500 -0.007 0.000 2.437 80 R HA 0.503 4.844 4.340 0.002 0.000 0.310 80 R C -0.728 175.565 176.300 -0.012 0.000 0.955 80 R CA -0.730 55.389 56.100 0.031 0.000 0.851 80 R CB 1.673 31.993 30.300 0.034 0.000 1.161 80 R HN 0.680 nan 8.270 nan 0.000 0.446 81 H N 4.537 123.625 119.070 0.030 0.000 2.741 81 H HA 0.172 4.729 4.556 0.002 0.000 0.282 81 H C 0.305 175.653 175.328 0.034 0.000 1.122 81 H CA -0.235 55.832 56.048 0.032 0.000 1.293 81 H CB 0.743 30.519 29.762 0.024 0.000 1.415 81 H HN 0.272 nan 8.280 nan 0.000 0.472 82 L N 3.147 124.426 121.223 0.095 0.000 2.473 82 L HA 0.057 4.398 4.340 0.002 0.000 0.268 82 L C 1.075 177.992 176.870 0.078 0.000 1.215 82 L CA 0.341 55.228 54.840 0.079 0.000 0.823 82 L CB 0.482 42.575 42.059 0.057 0.000 1.099 82 L HN 0.660 nan 8.230 nan 0.000 0.483 83 E N 0.456 120.690 120.200 0.057 0.000 2.428 83 E HA 0.483 4.834 4.350 0.002 0.000 0.259 83 E C -0.593 176.025 176.600 0.030 0.000 0.930 83 E CA -0.877 55.551 56.400 0.046 0.000 0.823 83 E CB 1.532 31.257 29.700 0.042 0.000 1.403 83 E HN 0.469 nan 8.360 nan 0.000 0.415 84 E N 0.612 120.827 120.200 0.024 0.000 3.132 84 E HA -0.356 3.995 4.350 0.002 0.000 0.362 84 E C 1.326 177.933 176.600 0.011 0.000 1.473 84 E CA 2.030 58.439 56.400 0.015 0.000 1.471 84 E CB -1.403 28.304 29.700 0.011 0.000 1.727 84 E HN 0.926 nan 8.360 nan 0.000 0.509 85 E N 1.599 121.802 120.200 0.003 0.000 2.204 85 E HA -0.130 4.221 4.350 0.002 0.000 0.195 85 E C 1.179 177.775 176.600 -0.006 0.000 0.990 85 E CA 1.741 58.139 56.400 -0.004 0.000 0.821 85 E CB -0.469 29.223 29.700 -0.013 0.000 0.750 85 E HN 0.417 nan 8.360 nan 0.000 0.477 86 N N 1.181 119.880 118.700 -0.001 0.000 2.322 86 N HA 0.022 4.763 4.740 0.002 0.000 0.194 86 N C -0.384 175.138 175.510 0.020 0.000 1.126 86 N CA -0.399 52.650 53.050 -0.003 0.000 0.845 86 N CB 0.124 38.608 38.487 -0.005 0.000 0.976 86 N HN 0.183 nan 8.380 nan 0.000 0.475 87 R N 0.395 120.912 120.500 0.028 0.000 2.494 87 R HA 0.071 4.412 4.340 0.002 0.000 0.291 87 R C 0.749 177.081 176.300 0.053 0.000 0.953 87 R CA 0.969 57.096 56.100 0.045 0.000 1.098 87 R CB -0.060 30.263 30.300 0.039 0.000 0.911 87 R HN 0.098 nan 8.270 nan 0.000 0.407 88 G N 2.861 111.704 108.800 0.072 0.000 2.213 88 G HA2 -0.233 3.728 3.960 0.002 0.000 0.226 88 G HA3 -0.233 3.728 3.960 0.002 0.000 0.226 88 G C 0.116 175.051 174.900 0.058 0.000 0.992 88 G CA -0.104 45.041 45.100 0.075 0.000 0.632 88 G HN 0.586 nan 8.290 nan 0.000 0.511 89 I N 1.578 122.172 120.570 0.040 0.000 2.353 89 I HA 0.532 4.703 4.170 0.002 0.000 0.293 89 I C 0.093 176.199 176.117 -0.017 0.000 0.992 89 I CA -0.963 60.348 61.300 0.018 0.000 1.268 89 I CB 1.784 39.789 38.000 0.008 0.000 1.387 89 I HN -0.109 nan 8.210 nan 0.000 0.478 90 V N 7.266 127.146 119.914 -0.055 0.000 2.495 90 V HA 0.393 4.514 4.120 0.002 0.000 0.298 90 V C -0.138 175.923 176.094 -0.055 0.000 1.031 90 V CA -0.667 61.541 62.300 -0.154 0.000 0.871 90 V CB 2.273 33.914 31.823 -0.303 0.000 0.988 90 V HN 0.375 nan 8.190 nan 0.000 0.432 91 V N 6.218 126.111 119.914 -0.035 0.000 2.417 91 V HA 0.474 4.595 4.120 0.002 0.000 0.291 91 V C -0.257 175.829 176.094 -0.013 0.000 1.024 91 V CA -0.532 61.784 62.300 0.027 0.000 0.861 91 V CB 1.693 33.568 31.823 0.086 0.000 0.985 91 V HN 0.623 nan 8.190 nan 0.000 0.436 92 L N 4.773 125.994 121.223 -0.002 0.000 2.262 92 L HA 0.667 5.008 4.340 0.002 0.000 0.288 92 L C 0.709 177.557 176.870 -0.038 0.000 1.035 92 L CA -0.153 54.674 54.840 -0.021 0.000 0.820 92 L CB 1.308 43.359 42.059 -0.013 0.000 1.204 92 L HN 0.783 nan 8.230 nan 0.000 0.424 93 G N 4.874 113.639 108.800 -0.059 0.000 2.437 93 G HA2 0.588 4.549 3.960 0.002 0.000 0.315 93 G HA3 0.588 4.549 3.960 0.002 0.000 0.315 93 G C -0.312 174.532 174.900 -0.093 0.000 1.210 93 G CA -0.506 44.541 45.100 -0.089 0.000 0.943 93 G HN 0.450 nan 8.290 nan 0.000 0.471 94 I N 1.867 122.360 120.570 -0.129 0.000 2.496 94 I HA 0.129 4.300 4.170 0.002 0.000 0.285 94 I C 0.535 176.596 176.117 -0.093 0.000 1.080 94 I CA -0.012 61.212 61.300 -0.127 0.000 1.404 94 I CB 1.202 39.081 38.000 -0.203 0.000 1.403 94 I HN 0.528 nan 8.210 nan 0.000 0.539 95 N N 6.755 125.420 118.700 -0.059 0.000 2.752 95 N HA 0.298 5.039 4.740 0.002 0.000 0.260 95 N C -0.712 174.798 175.510 -0.000 0.000 1.562 95 N CA -0.469 52.564 53.050 -0.029 0.000 0.788 95 N CB 0.425 38.896 38.487 -0.027 0.000 1.192 95 N HN 0.578 nan 8.380 nan 0.000 0.503 96 R N 1.304 121.812 120.500 0.013 0.000 2.835 96 R HA 0.280 4.621 4.340 0.002 0.000 0.290 96 R C 0.858 177.222 176.300 0.107 0.000 1.410 96 R CA -0.179 55.954 56.100 0.056 0.000 1.590 96 R CB 0.946 31.261 30.300 0.026 0.000 1.288 96 R HN 0.310 nan 8.270 nan 0.000 0.637 97 A N 0.585 123.498 122.820 0.154 0.000 1.917 97 A HA -0.225 4.096 4.320 0.002 0.000 0.219 97 A C 1.201 178.833 177.584 0.079 0.000 1.182 97 A CA 1.387 53.482 52.037 0.097 0.000 0.633 97 A CB -0.405 18.636 19.000 0.067 0.000 0.819 97 A HN 0.506 nan 8.150 nan 0.000 0.448 98 Y N -0.232 120.060 120.300 -0.012 0.000 2.256 98 Y HA -0.057 4.494 4.550 0.001 0.000 0.288 98 Y C 2.382 178.278 175.900 -0.007 0.000 1.155 98 Y CA 0.974 59.069 58.100 -0.008 0.000 1.203 98 Y CB -0.629 37.826 38.460 -0.008 0.000 0.980 98 Y HN 0.333 nan 8.280 nan 0.000 0.530 99 G N -1.204 107.682 108.800 0.143 0.000 3.690 99 G HA2 0.151 4.112 3.960 0.002 0.000 0.283 99 G HA3 0.151 4.112 3.960 0.002 0.000 0.283 99 G C 0.342 175.268 174.900 0.043 0.000 1.057 99 G CA -0.336 44.809 45.100 0.075 0.000 0.821 99 G HN 0.174 nan 8.290 nan 0.000 0.526 100 K N 0.290 120.709 120.400 0.032 0.000 3.069 100 K HA -0.219 4.102 4.320 0.002 0.000 0.267 100 K C 0.417 177.023 176.600 0.009 0.000 1.082 100 K CA 0.465 56.762 56.287 0.016 0.000 0.782 100 K CB -0.913 31.597 32.500 0.016 0.000 1.230 100 K HN 0.365 nan 8.250 nan 0.000 0.488 101 N N -0.799 117.904 118.700 0.005 0.000 2.735 101 N HA -0.167 4.574 4.740 0.002 0.000 0.248 101 N C -0.186 175.310 175.510 -0.023 0.000 1.083 101 N CA 1.531 54.564 53.050 -0.029 0.000 0.703 101 N CB -1.231 37.207 38.487 -0.082 0.000 1.005 101 N HN 0.680 nan 8.380 nan 0.000 0.550 102 S N -0.841 114.864 115.700 0.009 0.000 2.585 102 S HA 0.360 4.831 4.470 0.002 0.000 0.273 102 S C 0.753 175.372 174.600 0.032 0.000 1.339 102 S CA -0.749 57.466 58.200 0.026 0.000 1.028 102 S CB 1.086 64.309 63.200 0.040 0.000 0.906 102 S HN 0.286 nan 8.310 nan 0.000 0.528 103 L N 3.531 124.784 121.223 0.051 0.000 2.415 103 L HA 0.181 4.522 4.340 0.002 0.000 0.269 103 L C 1.061 178.022 176.870 0.152 0.000 1.244 103 L CA -0.513 54.365 54.840 0.065 0.000 1.113 103 L CB -0.966 41.120 42.059 0.044 0.000 1.352 103 L HN 0.864 nan 8.230 nan 0.000 0.433 104 S N 0.700 116.474 115.700 0.124 0.000 2.634 104 S HA 0.225 4.696 4.470 0.002 0.000 0.261 104 S C 1.083 175.821 174.600 0.231 0.000 1.271 104 S CA -0.745 57.550 58.200 0.159 0.000 0.985 104 S CB 1.368 64.614 63.200 0.077 0.000 0.968 104 S HN 0.475 nan 8.310 nan 0.000 0.568 105 K N 0.603 121.158 120.400 0.258 0.000 2.103 105 K HA -0.155 4.166 4.320 0.002 0.000 0.207 105 K C 2.031 178.713 176.600 0.137 0.000 1.048 105 K CA 1.694 58.161 56.287 0.301 0.000 0.930 105 K CB -0.424 32.210 32.500 0.224 0.000 0.716 105 K HN 0.607 nan 8.250 nan 0.000 0.444 106 N N 0.842 119.592 118.700 0.084 0.000 2.106 106 N HA -0.139 4.602 4.740 0.002 0.000 0.188 106 N C 1.624 177.150 175.510 0.026 0.000 1.029 106 N CA 0.706 53.781 53.050 0.041 0.000 0.848 106 N CB -0.113 38.386 38.487 0.021 0.000 1.007 106 N HN 0.011 nan 8.380 nan 0.000 0.423 107 L N 0.802 122.041 121.223 0.027 0.000 2.012 107 L HA 0.002 4.343 4.340 0.002 0.000 0.210 107 L C 1.874 178.741 176.870 -0.004 0.000 1.073 107 L CA 1.468 56.311 54.840 0.005 0.000 0.748 107 L CB -0.654 41.406 42.059 0.001 0.000 0.891 107 L HN 0.297 nan 8.230 nan 0.000 0.431 108 I N -0.496 120.076 120.570 0.003 0.000 2.264 108 I HA -0.347 3.824 4.170 0.002 0.000 0.248 108 I C 2.590 178.688 176.117 -0.032 0.000 1.111 108 I CA 1.671 62.949 61.300 -0.036 0.000 1.382 108 I CB -0.421 37.524 38.000 -0.091 0.000 1.060 108 I HN 0.358 nan 8.210 nan 0.000 0.418 109 K N 1.152 121.548 120.400 -0.007 0.000 2.001 109 K HA -0.172 4.149 4.320 0.002 0.000 0.208 109 K C 2.231 178.826 176.600 -0.009 0.000 1.048 109 K CA 1.506 57.790 56.287 -0.005 0.000 0.932 109 K CB -0.060 32.446 32.500 0.010 0.000 0.715 109 K HN 0.189 nan 8.250 nan 0.000 0.437 110 M N 0.615 120.210 119.600 -0.007 0.000 2.213 110 M HA -0.152 4.329 4.480 0.002 0.000 0.263 110 M C 2.173 178.465 176.300 -0.014 0.000 1.062 110 M CA 0.873 56.168 55.300 -0.009 0.000 1.105 110 M CB -0.202 32.391 32.600 -0.011 0.000 1.385 110 M HN 0.180 nan 8.290 nan 0.000 0.417 111 L N -0.294 120.916 121.223 -0.020 0.000 2.017 111 L HA -0.136 4.205 4.340 0.002 0.000 0.208 111 L C 2.629 179.487 176.870 -0.019 0.000 1.073 111 L CA 1.860 56.685 54.840 -0.024 0.000 0.745 111 L CB -0.848 41.191 42.059 -0.033 0.000 0.894 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 S N -0.967 114.720 115.700 -0.022 0.000 2.370 112 S HA -0.220 4.251 4.470 0.002 0.000 0.226 112 S C 2.038 176.631 174.600 -0.010 0.000 1.033 112 S CA 1.498 59.686 58.200 -0.020 0.000 1.011 112 S CB -0.159 63.026 63.200 -0.025 0.000 0.852 112 S HN 0.494 nan 8.310 nan 0.000 0.457 113 K N 0.951 121.346 120.400 -0.007 0.000 2.002 113 K HA -0.050 4.271 4.320 0.002 0.000 0.209 113 K C 2.477 179.079 176.600 0.003 0.000 1.048 113 K CA 1.241 57.527 56.287 -0.001 0.000 0.930 113 K CB -0.528 31.972 32.500 0.000 0.000 0.714 113 K HN 0.417 nan 8.250 nan 0.000 0.438 114 A N 1.401 124.221 122.820 0.001 0.000 1.873 114 A HA -0.172 4.149 4.320 0.002 0.000 0.218 114 A C 2.473 180.061 177.584 0.006 0.000 1.193 114 A CA 1.903 53.943 52.037 0.005 0.000 0.629 114 A CB -0.942 18.056 19.000 -0.003 0.000 0.826 114 A HN 0.096 nan 8.150 nan 0.000 0.447 115 V N 0.749 120.663 119.914 0.000 0.000 2.343 115 V HA -0.251 3.870 4.120 0.002 0.000 0.247 115 V C 2.138 178.236 176.094 0.005 0.000 1.051 115 V CA 2.288 64.589 62.300 0.002 0.000 1.036 115 V CB -0.856 30.965 31.823 -0.003 0.000 0.654 115 V HN 0.539 nan 8.190 nan 0.000 0.451 116 D N 0.539 120.942 120.400 0.004 0.000 2.117 116 D HA -0.102 4.539 4.640 0.002 0.000 0.198 116 D C 2.257 178.564 176.300 0.012 0.000 0.982 116 D CA 1.587 55.590 54.000 0.005 0.000 0.828 116 D CB -0.347 40.455 40.800 0.002 0.000 0.967 116 D HN 0.449 nan 8.370 nan 0.000 0.464 117 A N 0.927 123.757 122.820 0.017 0.000 1.902 117 A HA -0.127 4.194 4.320 0.002 0.000 0.217 117 A C 2.400 180.006 177.584 0.036 0.000 1.181 117 A CA 0.957 53.010 52.037 0.027 0.000 0.623 117 A CB -0.807 18.213 19.000 0.034 0.000 0.818 117 A HN 0.190 nan 8.150 nan 0.000 0.443 118 L N -1.096 120.147 121.223 0.033 0.000 2.093 118 L HA -0.151 4.190 4.340 0.002 0.000 0.208 118 L C 2.518 179.404 176.870 0.027 0.000 1.085 118 L CA 1.554 56.415 54.840 0.035 0.000 0.755 118 L CB -0.331 41.738 42.059 0.017 0.000 0.904 118 L HN 0.306 nan 8.230 nan 0.000 0.435 119 K N 0.633 121.044 120.400 0.018 0.000 2.160 119 K HA -0.187 4.134 4.320 0.002 0.000 0.206 119 K C 1.949 178.558 176.600 0.015 0.000 1.047 119 K CA 1.888 58.182 56.287 0.013 0.000 0.930 119 K CB -0.160 32.344 32.500 0.008 0.000 0.720 119 K HN 0.396 nan 8.250 nan 0.000 0.450 120 S N -0.967 114.745 115.700 0.019 0.000 2.540 120 S HA 0.079 4.550 4.470 0.002 0.000 0.218 120 S C 0.228 174.844 174.600 0.027 0.000 0.977 120 S CA -0.554 57.658 58.200 0.019 0.000 0.918 120 S CB -0.038 63.171 63.200 0.015 0.000 0.806 120 S HN 0.227 nan 8.310 nan 0.000 0.496 121 D N 2.213 122.637 120.400 0.041 0.000 2.425 121 D HA 0.124 4.765 4.640 0.002 0.000 0.247 121 D C 0.576 176.905 176.300 0.049 0.000 1.147 121 D CA 0.324 54.360 54.000 0.060 0.000 0.879 121 D CB 0.956 41.818 40.800 0.103 0.000 1.179 121 D HN 0.267 nan 8.370 nan 0.000 0.456 122 K N 2.602 123.028 120.400 0.043 0.000 2.262 122 K HA -0.029 4.292 4.320 0.002 0.000 0.200 122 K C 1.757 178.382 176.600 0.042 0.000 1.049 122 K CA 0.440 56.747 56.287 0.033 0.000 0.979 122 K CB 0.365 32.878 32.500 0.022 0.000 0.773 122 K HN 0.439 nan 8.250 nan 0.000 0.474 123 K N 0.588 121.023 120.400 0.059 0.000 2.314 123 K HA 0.098 4.419 4.320 0.002 0.000 0.198 123 K C 0.540 177.191 176.600 0.085 0.000 1.045 123 K CA 0.103 56.431 56.287 0.068 0.000 0.988 123 K CB -0.002 32.538 32.500 0.068 0.000 0.783 123 K HN -0.208 nan 8.250 nan 0.000 0.484 124 V N 2.929 122.901 119.914 0.096 0.000 2.673 124 V HA -0.007 4.114 4.120 0.002 0.000 0.303 124 V C 1.079 177.209 176.094 0.061 0.000 1.046 124 V CA 0.244 62.591 62.300 0.078 0.000 1.126 124 V CB 0.734 32.590 31.823 0.055 0.000 0.934 124 V HN 0.375 nan 8.190 nan 0.000 0.487 125 R N 1.641 122.181 120.500 0.066 0.000 2.419 125 R HA 0.284 4.625 4.340 0.002 0.000 0.235 125 R C -0.200 176.159 176.300 0.098 0.000 0.899 125 R CA 0.125 56.270 56.100 0.074 0.000 1.048 125 R CB 1.011 31.363 30.300 0.088 0.000 1.182 125 R HN 0.756 nan 8.270 nan 0.000 0.544 126 T N 0.647 115.256 114.554 0.092 0.000 3.087 126 T HA 0.406 4.757 4.350 0.002 0.000 0.351 126 T C -1.242 173.502 174.700 0.073 0.000 1.520 126 T CA -0.537 61.637 62.100 0.123 0.000 1.111 126 T CB 2.222 71.209 68.868 0.199 0.000 1.353 126 T HN -0.056 nan 8.240 nan 0.000 0.481 127 I N 2.617 123.233 120.570 0.076 0.000 2.509 127 I HA 0.583 4.754 4.170 0.002 0.000 0.293 127 I C -0.766 175.397 176.117 0.077 0.000 1.020 127 I CA -0.988 60.343 61.300 0.051 0.000 1.088 127 I CB 1.919 39.940 38.000 0.035 0.000 1.267 127 I HN 0.465 nan 8.210 nan 0.000 0.430 128 I N 6.410 127.029 120.570 0.081 0.000 2.406 128 I HA 0.444 4.615 4.170 0.002 0.000 0.290 128 I C -0.570 175.625 176.117 0.131 0.000 0.999 128 I CA -0.536 60.837 61.300 0.122 0.000 1.124 128 I CB 1.933 40.034 38.000 0.168 0.000 1.289 128 I HN 0.328 nan 8.210 nan 0.000 0.441 129 I N 6.787 127.453 120.570 0.160 0.000 2.339 129 I HA 0.431 4.602 4.170 0.002 0.000 0.290 129 I C -0.256 176.029 176.117 0.280 0.000 0.994 129 I CA -0.537 60.864 61.300 0.168 0.000 1.191 129 I CB 1.172 39.282 38.000 0.184 0.000 1.343 129 I HN 0.655 nan 8.210 nan 0.000 0.458 130 R N 3.745 124.344 120.500 0.166 0.000 2.846 130 R HA 0.689 5.030 4.340 0.002 0.000 0.263 130 R C -0.991 175.289 176.300 -0.033 0.000 1.080 130 R CA -0.911 55.308 56.100 0.198 0.000 0.961 130 R CB 0.973 31.333 30.300 0.099 0.000 1.231 130 R HN 0.374 nan 8.270 nan 0.000 0.465 131 S N -1.030 114.665 115.700 -0.008 0.000 2.501 131 S HA 0.341 4.812 4.470 0.002 0.000 0.301 131 S C -0.443 174.106 174.600 -0.085 0.000 1.096 131 S CA -0.647 57.498 58.200 -0.091 0.000 1.063 131 S CB 1.420 64.589 63.200 -0.052 0.000 1.042 131 S HN 0.693 nan 8.310 nan 0.000 0.494 132 E N 2.251 122.396 120.200 -0.091 0.000 2.451 132 E HA 0.284 4.635 4.350 0.002 0.000 0.194 132 E C -1.008 175.566 176.600 -0.044 0.000 1.027 132 E CA -0.016 56.333 56.400 -0.085 0.000 0.914 132 E CB 0.662 30.312 29.700 -0.083 0.000 1.054 132 E HN 0.445 nan 8.360 nan 0.000 0.461 133 V N 2.413 122.309 119.914 -0.029 0.000 2.325 133 V HA 0.287 4.408 4.120 0.002 0.000 0.280 133 V C -2.334 173.762 176.094 0.005 0.000 1.016 133 V CA -2.248 60.047 62.300 -0.008 0.000 0.818 133 V CB 1.002 32.822 31.823 -0.004 0.000 1.019 133 V HN 0.076 nan 8.190 nan 0.000 0.434 134 P HA 0.115 nan 4.420 nan 0.000 0.264 134 P C 1.161 178.475 177.300 0.023 0.000 1.179 134 P CA 1.662 64.772 63.100 0.017 0.000 0.763 134 P CB 0.514 32.221 31.700 0.011 0.000 0.806 135 G N 1.720 110.542 108.800 0.036 0.000 2.189 135 G HA2 -0.255 3.706 3.960 0.002 0.000 0.267 135 G HA3 -0.255 3.706 3.960 0.002 0.000 0.267 135 G C 0.069 175.000 174.900 0.051 0.000 0.975 135 G CA -0.033 45.089 45.100 0.038 0.000 0.644 135 G HN 0.528 nan 8.290 nan 0.000 0.537 136 I N -0.908 119.701 120.570 0.065 0.000 2.586 136 I HA 0.406 4.577 4.170 0.002 0.000 0.288 136 I C 0.643 176.834 176.117 0.124 0.000 1.147 136 I CA -1.014 60.334 61.300 0.080 0.000 1.047 136 I CB 1.508 39.531 38.000 0.038 0.000 1.244 136 I HN -0.026 nan 8.210 nan 0.000 0.429 137 F N 5.834 125.790 119.950 0.009 0.000 2.202 137 F HA 0.352 4.880 4.527 0.001 0.000 0.279 137 F C 0.599 176.406 175.800 0.011 0.000 1.077 137 F CA 0.234 58.239 58.000 0.009 0.000 1.193 137 F CB 0.581 39.590 39.000 0.015 0.000 1.090 137 F HN 0.466 nan 8.300 nan 0.000 0.516 138 C N 0.595 119.928 119.300 0.055 0.000 3.050 138 C HA 0.631 5.091 4.460 0.002 0.000 0.416 138 C C 0.647 175.682 174.990 0.075 0.000 0.994 138 C CA -0.403 58.589 59.018 -0.044 0.000 1.222 138 C CB 0.185 27.814 27.740 -0.184 0.000 1.612 138 C HN 0.688 nan 8.230 nan 0.000 0.550 139 A N 3.605 126.452 122.820 0.045 0.000 2.238 139 A HA 0.619 4.940 4.320 0.002 0.000 0.208 139 A C 1.429 179.046 177.584 0.055 0.000 1.177 139 A CA 1.537 53.608 52.037 0.056 0.000 0.804 139 A CB -0.791 18.233 19.000 0.041 0.000 0.823 139 A HN 2.796 nan 8.150 nan 0.000 0.482 140 G N -1.575 107.257 108.800 0.053 0.000 2.500 140 G HA2 0.372 4.333 3.960 0.002 0.000 0.209 140 G HA3 0.372 4.333 3.960 0.002 0.000 0.209 140 G C 0.151 175.090 174.900 0.065 0.000 1.283 140 G CA -0.409 44.726 45.100 0.058 0.000 0.960 140 G HN 1.583 nan 8.290 nan 0.000 0.528 141 A N -0.117 122.756 122.820 0.088 0.000 2.498 141 A HA 0.473 4.794 4.320 0.002 0.000 0.239 141 A C 0.642 178.286 177.584 0.099 0.000 1.068 141 A CA 0.807 52.925 52.037 0.136 0.000 0.766 141 A CB 0.156 19.274 19.000 0.197 0.000 1.003 141 A HN 0.870 nan 8.150 nan 0.000 0.497 142 D N 2.054 122.514 120.400 0.100 0.000 2.389 142 D HA -0.025 4.616 4.640 0.002 0.000 0.263 142 D C 0.977 177.287 176.300 0.017 0.000 1.255 142 D CA 0.188 54.216 54.000 0.046 0.000 0.914 142 D CB 0.428 41.246 40.800 0.031 0.000 1.116 142 D HN 0.588 nan 8.370 nan 0.000 0.502 143 L N 5.024 126.257 121.223 0.016 0.000 2.291 143 L HA -0.128 4.213 4.340 0.002 0.000 0.214 143 L C 2.293 179.154 176.870 -0.014 0.000 1.120 143 L CA 0.717 55.560 54.840 0.005 0.000 0.799 143 L CB 0.081 42.148 42.059 0.013 0.000 0.925 143 L HN 0.293 nan 8.230 nan 0.000 0.446 144 K N -0.024 120.366 120.400 -0.016 0.000 2.031 144 K HA -0.125 4.196 4.320 0.002 0.000 0.205 144 K C 1.822 178.390 176.600 -0.052 0.000 1.049 144 K CA 1.293 57.565 56.287 -0.025 0.000 0.939 144 K CB -0.167 32.325 32.500 -0.013 0.000 0.717 144 K HN 0.457 nan 8.250 nan 0.000 0.438 145 E N 0.631 120.785 120.200 -0.076 0.000 2.110 145 E HA -0.198 4.153 4.350 0.002 0.000 0.193 145 E C 2.128 178.621 176.600 -0.178 0.000 0.988 145 E CA 0.751 57.069 56.400 -0.138 0.000 0.804 145 E CB -0.070 29.513 29.700 -0.195 0.000 0.745 145 E HN 0.041 nan 8.360 nan 0.000 0.458 146 R N 1.503 121.911 120.500 -0.154 0.000 2.083 146 R HA -0.116 4.225 4.340 0.002 0.000 0.237 146 R C 2.028 178.275 176.300 -0.089 0.000 1.137 146 R CA 1.788 57.808 56.100 -0.133 0.000 0.951 146 R CB -0.853 29.411 30.300 -0.060 0.000 0.851 146 R HN 0.147 nan 8.270 nan 0.000 0.434 147 A N 0.168 122.952 122.820 -0.061 0.000 2.178 147 A HA -0.101 4.220 4.320 0.002 0.000 0.218 147 A C 1.309 178.864 177.584 -0.048 0.000 1.157 147 A CA 1.425 53.437 52.037 -0.042 0.000 0.689 147 A CB -0.283 18.700 19.000 -0.029 0.000 0.787 147 A HN 0.362 nan 8.150 nan 0.000 0.465 148 K N -0.785 119.573 120.400 -0.069 0.000 2.498 148 K HA 0.343 4.664 4.320 0.002 0.000 0.207 148 K C -0.594 175.959 176.600 -0.079 0.000 1.033 148 K CA -0.027 56.221 56.287 -0.065 0.000 1.138 148 K CB 0.325 32.787 32.500 -0.064 0.000 0.860 148 K HN 0.489 nan 8.250 nan 0.000 0.490 149 M N 1.071 120.619 119.600 -0.086 0.000 2.383 149 M HA 0.200 4.681 4.480 0.002 0.000 0.325 149 M C 0.119 176.391 176.300 -0.047 0.000 1.092 149 M CA -0.811 54.438 55.300 -0.085 0.000 0.961 149 M CB 1.974 34.494 32.600 -0.133 0.000 1.672 149 M HN -0.043 nan 8.290 nan 0.000 0.438 150 S N 0.843 116.524 115.700 -0.032 0.000 2.593 150 S HA 0.134 4.605 4.470 0.002 0.000 0.269 150 S C 1.199 175.795 174.600 -0.008 0.000 1.334 150 S CA -0.117 58.073 58.200 -0.016 0.000 1.015 150 S CB 0.974 64.168 63.200 -0.009 0.000 0.912 150 S HN 0.852 nan 8.310 nan 0.000 0.541 151 S N 1.194 116.893 115.700 -0.001 0.000 2.402 151 S HA -0.192 4.279 4.470 0.002 0.000 0.233 151 S C 1.876 176.485 174.600 0.015 0.000 1.030 151 S CA 1.299 59.503 58.200 0.007 0.000 1.003 151 S CB -1.374 61.831 63.200 0.008 0.000 0.813 151 S HN 1.223 nan 8.310 nan 0.000 0.477 152 S N 1.248 116.956 115.700 0.013 0.000 2.555 152 S HA 0.061 4.532 4.470 0.002 0.000 0.230 152 S C 1.377 175.993 174.600 0.028 0.000 0.978 152 S CA 0.504 58.715 58.200 0.019 0.000 0.934 152 S CB -0.407 62.801 63.200 0.014 0.000 0.766 152 S HN 0.749 nan 8.310 nan 0.000 0.533 153 E N 0.394 120.610 120.200 0.026 0.000 2.431 153 E HA 0.139 4.490 4.350 0.002 0.000 0.200 153 E C 1.630 178.274 176.600 0.073 0.000 0.995 153 E CA 0.211 56.635 56.400 0.041 0.000 0.915 153 E CB 0.165 29.871 29.700 0.010 0.000 0.930 153 E HN 0.354 nan 8.360 nan 0.000 0.496 154 V N 1.286 121.234 119.914 0.057 0.000 2.229 154 V HA -0.197 3.924 4.120 0.002 0.000 0.243 154 V C 2.436 178.609 176.094 0.132 0.000 1.042 154 V CA 2.252 64.605 62.300 0.088 0.000 1.000 154 V CB -1.072 30.782 31.823 0.052 0.000 0.637 154 V HN 0.403 nan 8.190 nan 0.000 0.446 155 G N 0.696 109.547 108.800 0.085 0.000 2.529 155 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 155 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 155 G C -0.199 174.748 174.900 0.078 0.000 1.177 155 G CA 1.408 46.551 45.100 0.072 0.000 0.773 155 G HN 0.511 nan 8.290 nan 0.000 0.573 156 P HA -0.087 nan 4.420 nan 0.000 0.215 156 P C 1.588 178.944 177.300 0.092 0.000 1.153 156 P CA 0.688 63.832 63.100 0.074 0.000 0.853 156 P CB -0.121 31.625 31.700 0.075 0.000 0.788 157 F N 0.217 120.170 119.950 0.005 0.000 2.075 157 F HA -0.193 4.335 4.527 0.001 0.000 0.297 157 F C 2.034 177.838 175.800 0.006 0.000 1.113 157 F CA 1.425 59.428 58.000 0.005 0.000 1.218 157 F CB -0.949 38.054 39.000 0.005 0.000 0.984 157 F HN -0.328 nan 8.300 nan 0.000 0.472 158 V N -0.452 119.530 119.914 0.114 0.000 2.469 158 V HA -0.310 3.811 4.120 0.002 0.000 0.251 158 V C 2.459 178.509 176.094 -0.072 0.000 1.064 158 V CA 2.095 64.402 62.300 0.012 0.000 1.066 158 V CB -0.953 30.926 31.823 0.094 0.000 0.667 158 V HN 0.374 nan 8.190 nan 0.000 0.461 159 S N -0.719 114.954 115.700 -0.045 0.000 2.402 159 S HA -0.192 4.279 4.470 0.002 0.000 0.229 159 S C 2.022 176.566 174.600 -0.093 0.000 1.021 159 S CA 1.479 59.651 58.200 -0.048 0.000 0.974 159 S CB -0.238 62.952 63.200 -0.018 0.000 0.800 159 S HN 0.488 nan 8.310 nan 0.000 0.484 160 K N 1.685 121.992 120.400 -0.156 0.000 2.097 160 K HA 0.128 4.449 4.320 0.002 0.000 0.205 160 K C 1.668 178.139 176.600 -0.215 0.000 1.050 160 K CA 1.033 57.208 56.287 -0.187 0.000 0.938 160 K CB -0.406 31.942 32.500 -0.254 0.000 0.718 160 K HN 0.338 nan 8.250 nan 0.000 0.442 161 I N -0.104 120.297 120.570 -0.282 0.000 2.202 161 I HA -0.240 3.931 4.170 0.002 0.000 0.242 161 I C 2.552 178.604 176.117 -0.109 0.000 1.091 161 I CA 1.118 62.289 61.300 -0.214 0.000 1.368 161 I CB -0.229 37.642 38.000 -0.215 0.000 1.058 161 I HN 0.194 nan 8.210 nan 0.000 0.410 162 R N 1.148 121.598 120.500 -0.085 0.000 2.096 162 R HA -0.189 4.152 4.340 0.002 0.000 0.235 162 R C 2.321 178.596 176.300 -0.043 0.000 1.127 162 R CA 1.592 57.664 56.100 -0.046 0.000 0.968 162 R CB -0.194 30.087 30.300 -0.032 0.000 0.861 162 R HN 0.365 nan 8.270 nan 0.000 0.440 163 A N 0.155 122.942 122.820 -0.055 0.000 1.855 163 A HA -0.098 4.223 4.320 0.002 0.000 0.215 163 A C 2.249 179.809 177.584 -0.040 0.000 1.191 163 A CA 1.567 53.577 52.037 -0.044 0.000 0.613 163 A CB -0.640 18.331 19.000 -0.048 0.000 0.829 163 A HN 0.213 nan 8.150 nan 0.000 0.442 164 V N 0.344 120.225 119.914 -0.055 0.000 2.343 164 V HA -0.260 3.861 4.120 0.002 0.000 0.247 164 V C 2.401 178.478 176.094 -0.029 0.000 1.051 164 V CA 1.958 64.231 62.300 -0.044 0.000 1.036 164 V CB -0.672 31.115 31.823 -0.061 0.000 0.654 164 V HN 0.556 nan 8.190 nan 0.000 0.451 165 I N 0.552 121.104 120.570 -0.029 0.000 2.361 165 I HA -0.228 3.943 4.170 0.002 0.000 0.251 165 I C 2.314 178.429 176.117 -0.004 0.000 1.133 165 I CA 1.746 63.040 61.300 -0.010 0.000 1.413 165 I CB -0.417 37.579 38.000 -0.007 0.000 1.073 165 I HN 0.403 nan 8.210 nan 0.000 0.424 166 N N 0.795 119.488 118.700 -0.011 0.000 2.354 166 N HA -0.166 4.575 4.740 0.002 0.000 0.179 166 N C 1.383 176.890 175.510 -0.006 0.000 1.021 166 N CA 1.092 54.138 53.050 -0.007 0.000 0.887 166 N CB 0.066 38.547 38.487 -0.011 0.000 0.974 166 N HN 0.156 nan 8.380 nan 0.000 0.437 167 D N 0.051 120.446 120.400 -0.009 0.000 2.144 167 D HA -0.046 4.595 4.640 0.002 0.000 0.200 167 D C 1.852 178.152 176.300 -0.000 0.000 0.978 167 D CA 0.613 54.609 54.000 -0.006 0.000 0.833 167 D CB -0.068 40.726 40.800 -0.010 0.000 0.961 167 D HN 0.392 nan 8.370 nan 0.000 0.470 168 I N 1.113 121.684 120.570 0.003 0.000 2.226 168 I HA -0.240 3.931 4.170 0.002 0.000 0.245 168 I C 2.372 178.498 176.117 0.015 0.000 1.100 168 I CA 0.902 62.209 61.300 0.013 0.000 1.374 168 I CB -0.162 37.851 38.000 0.021 0.000 1.057 168 I HN -0.074 nan 8.210 nan 0.000 0.413 169 A N 0.538 123.365 122.820 0.012 0.000 2.019 169 A HA -0.162 4.159 4.320 0.002 0.000 0.219 169 A C 1.777 179.364 177.584 0.005 0.000 1.164 169 A CA 1.550 53.593 52.037 0.010 0.000 0.644 169 A CB -0.452 18.552 19.000 0.006 0.000 0.805 169 A HN 0.430 nan 8.150 nan 0.000 0.449 170 N N -0.257 118.444 118.700 0.002 0.000 2.270 170 N HA 0.182 4.923 4.740 0.002 0.000 0.198 170 N C -0.138 175.371 175.510 -0.000 0.000 1.117 170 N CA -0.052 52.998 53.050 -0.001 0.000 0.845 170 N CB -0.021 38.464 38.487 -0.003 0.000 0.980 170 N HN 0.422 nan 8.380 nan 0.000 0.486 171 L N 1.741 122.966 121.223 0.004 0.000 2.543 171 L HA -0.017 4.324 4.340 0.002 0.000 0.285 171 L C -0.891 175.980 176.870 0.002 0.000 1.236 171 L CA -0.858 53.986 54.840 0.006 0.000 0.871 171 L CB 0.485 42.552 42.059 0.014 0.000 1.121 171 L HN -0.064 nan 8.230 nan 0.000 0.501 172 P HA -0.118 nan 4.420 nan 0.000 0.218 172 P C -0.038 177.256 177.300 -0.010 0.000 1.148 172 P CA 0.812 63.909 63.100 -0.006 0.000 0.822 172 P CB 0.012 31.711 31.700 -0.002 0.000 0.784 173 V N -6.612 113.303 119.914 0.000 0.000 3.093 173 V HA 0.600 4.721 4.120 0.002 0.000 0.320 173 V C -2.728 173.368 176.094 0.004 0.000 1.093 173 V CA -3.269 59.031 62.300 0.000 0.000 1.016 173 V CB 0.429 32.267 31.823 0.024 0.000 1.096 173 V HN -0.293 nan 8.190 nan 0.000 0.452 174 P HA 0.260 nan 4.420 nan 0.000 0.266 174 P C -0.381 176.978 177.300 0.098 0.000 1.195 174 P CA 0.461 63.566 63.100 0.007 0.000 0.768 174 P CB 0.315 31.972 31.700 -0.071 0.000 0.838 175 T N 0.684 115.297 114.554 0.097 0.000 2.876 175 T HA 0.777 5.128 4.350 0.002 0.000 0.289 175 T C -0.454 174.323 174.700 0.128 0.000 1.014 175 T CA -0.753 61.410 62.100 0.105 0.000 0.986 175 T CB 0.805 69.716 68.868 0.072 0.000 1.021 175 T HN 0.127 nan 8.240 nan 0.000 0.458 176 I N 1.764 122.409 120.570 0.125 0.000 2.499 176 I HA 0.586 4.757 4.170 0.002 0.000 0.288 176 I C 0.021 176.204 176.117 0.110 0.000 1.048 176 I CA -1.346 60.022 61.300 0.114 0.000 1.062 176 I CB 1.952 40.008 38.000 0.094 0.000 1.238 176 I HN 0.934 nan 8.210 nan 0.000 0.426 177 A N 4.935 127.806 122.820 0.085 0.000 2.289 177 A HA 0.795 5.116 4.320 0.002 0.000 0.298 177 A C 0.083 177.674 177.584 0.011 0.000 1.208 177 A CA -0.417 51.665 52.037 0.075 0.000 0.845 177 A CB 0.713 19.703 19.000 -0.016 0.000 1.125 177 A HN 0.810 nan 8.150 nan 0.000 0.517 178 A N 3.847 126.724 122.820 0.095 0.000 2.412 178 A HA 0.586 4.907 4.320 0.002 0.000 0.334 178 A C -0.265 177.316 177.584 -0.004 0.000 1.419 178 A CA -0.327 51.763 52.037 0.089 0.000 0.930 178 A CB -0.390 18.756 19.000 0.244 0.000 1.149 178 A HN 0.730 nan 8.150 nan 0.000 0.515 179 I N 2.416 122.863 120.570 -0.205 0.000 2.281 179 I HA 0.182 4.353 4.170 0.002 0.000 0.293 179 I C -0.205 175.883 176.117 -0.049 0.000 1.085 179 I CA -0.097 61.020 61.300 -0.306 0.000 1.257 179 I CB 0.949 38.687 38.000 -0.437 0.000 1.430 179 I HN 0.521 nan 8.210 nan 0.000 0.489 180 D N 5.077 125.519 120.400 0.071 0.000 2.462 180 D HA 0.299 4.940 4.640 0.002 0.000 0.221 180 D C 0.610 176.959 176.300 0.081 0.000 1.173 180 D CA 0.239 54.284 54.000 0.076 0.000 0.831 180 D CB 1.408 42.266 40.800 0.098 0.000 1.001 180 D HN 0.739 nan 8.370 nan 0.000 0.499 181 G N 0.074 108.932 108.800 0.098 0.000 2.578 181 G HA2 0.305 4.266 3.960 0.002 0.000 0.302 181 G HA3 0.305 4.266 3.960 0.002 0.000 0.302 181 G C -1.552 173.411 174.900 0.104 0.000 1.243 181 G CA -0.755 44.404 45.100 0.097 0.000 0.843 181 G HN 0.070 nan 8.290 nan 0.000 0.486 182 L N 1.231 122.517 121.223 0.104 0.000 2.462 182 L HA 0.618 4.959 4.340 0.002 0.000 0.272 182 L C 0.481 177.450 176.870 0.164 0.000 1.166 182 L CA 0.294 55.193 54.840 0.098 0.000 0.880 182 L CB 0.609 42.711 42.059 0.071 0.000 1.142 182 L HN 1.013 nan 8.230 nan 0.000 0.473 183 A N 7.366 130.266 122.820 0.134 0.000 2.545 183 A HA 0.666 4.987 4.320 0.002 0.000 0.300 183 A C -1.055 176.597 177.584 0.113 0.000 1.252 183 A CA -0.512 51.640 52.037 0.191 0.000 0.753 183 A CB 0.165 19.226 19.000 0.101 0.000 1.144 183 A HN 0.672 nan 8.150 nan 0.000 0.457 184 L N 1.903 123.193 121.223 0.112 0.000 2.333 184 L HA 0.753 5.094 4.340 0.002 0.000 0.269 184 L C 1.373 178.288 176.870 0.075 0.000 1.010 184 L CA -0.149 54.736 54.840 0.075 0.000 0.818 184 L CB 1.777 43.871 42.059 0.060 0.000 1.306 184 L HN 1.026 nan 8.230 nan 0.000 0.430 185 G N 1.575 110.410 108.800 0.058 0.000 2.672 185 G HA2 -0.371 3.590 3.960 0.002 0.000 0.324 185 G HA3 -0.371 3.590 3.960 0.002 0.000 0.324 185 G C 0.986 175.923 174.900 0.061 0.000 1.286 185 G CA 0.607 45.740 45.100 0.054 0.000 1.004 185 G HN 1.038 nan 8.290 nan 0.000 0.548 186 G N 0.320 109.155 108.800 0.058 0.000 2.507 186 G HA2 0.063 4.024 3.960 0.002 0.000 0.221 186 G HA3 0.063 4.024 3.960 0.002 0.000 0.221 186 G C 1.898 176.847 174.900 0.081 0.000 1.119 186 G CA 2.186 47.318 45.100 0.054 0.000 0.751 186 G HN 1.760 nan 8.290 nan 0.000 0.574 187 G N 0.733 109.598 108.800 0.108 0.000 2.433 187 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 187 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 187 G C 1.715 176.779 174.900 0.274 0.000 1.186 187 G CA 1.055 46.276 45.100 0.201 0.000 0.779 187 G HN 0.440 nan 8.290 nan 0.000 0.543 188 L N 0.654 121.971 121.223 0.158 0.000 2.093 188 L HA 0.103 4.444 4.340 0.002 0.000 0.208 188 L C 2.583 179.497 176.870 0.073 0.000 1.085 188 L CA 1.911 56.803 54.840 0.088 0.000 0.755 188 L CB -0.575 41.508 42.059 0.042 0.000 0.904 188 L HN 0.364 nan 8.230 nan 0.000 0.435 189 E N -0.488 119.754 120.200 0.071 0.000 2.153 189 E HA -0.244 4.107 4.350 0.002 0.000 0.194 189 E C 2.228 178.867 176.600 0.066 0.000 0.988 189 E CA 1.392 57.822 56.400 0.050 0.000 0.811 189 E CB -0.283 29.439 29.700 0.037 0.000 0.746 189 E HN 0.590 nan 8.360 nan 0.000 0.466 190 L N 0.555 121.842 121.223 0.107 0.000 2.017 190 L HA -0.163 4.178 4.340 0.002 0.000 0.208 190 L C 2.372 179.335 176.870 0.154 0.000 1.073 190 L CA 1.486 56.402 54.840 0.127 0.000 0.745 190 L CB -0.252 41.903 42.059 0.159 0.000 0.894 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 A N -0.007 122.924 122.820 0.185 0.000 1.933 191 A HA -0.186 4.135 4.320 0.002 0.000 0.218 191 A C 2.170 179.776 177.584 0.037 0.000 1.175 191 A CA 1.712 53.797 52.037 0.081 0.000 0.628 191 A CB -0.860 18.084 19.000 -0.093 0.000 0.814 191 A HN 0.532 nan 8.150 nan 0.000 0.444 192 L N -0.905 120.337 121.223 0.031 0.000 2.191 192 L HA -0.168 4.173 4.340 0.002 0.000 0.212 192 L C 2.921 179.804 176.870 0.022 0.000 1.103 192 L CA 0.832 55.681 54.840 0.015 0.000 0.769 192 L CB -0.364 41.701 42.059 0.009 0.000 0.908 192 L HN 0.445 nan 8.230 nan 0.000 0.438 193 A N -1.223 121.618 122.820 0.035 0.000 2.066 193 A HA -0.067 4.254 4.320 0.002 0.000 0.218 193 A C 1.267 178.872 177.584 0.035 0.000 1.157 193 A CA 0.219 52.274 52.037 0.030 0.000 0.670 193 A CB -0.691 18.328 19.000 0.032 0.000 0.804 193 A HN 0.435 nan 8.150 nan 0.000 0.453 194 C N 0.718 120.047 119.300 0.048 0.000 2.657 194 C HA 0.162 4.623 4.460 0.002 0.000 0.404 194 C C 1.421 176.437 174.990 0.043 0.000 1.291 194 C CA -0.449 58.602 59.018 0.055 0.000 2.218 194 C CB 0.177 27.961 27.740 0.074 0.000 2.687 194 C HN 0.595 nan 8.230 nan 0.000 0.634 195 D N 0.592 121.020 120.400 0.048 0.000 2.144 195 D HA 0.034 4.675 4.640 0.002 0.000 0.200 195 D C 0.319 176.652 176.300 0.055 0.000 0.978 195 D CA 1.539 55.562 54.000 0.038 0.000 0.833 195 D CB 0.194 41.010 40.800 0.027 0.000 0.961 195 D HN 0.524 nan 8.370 nan 0.000 0.470 196 I N -0.151 120.469 120.570 0.085 0.000 2.686 196 I HA 0.317 4.488 4.170 0.002 0.000 0.295 196 I C -0.378 175.787 176.117 0.080 0.000 1.114 196 I CA -0.781 60.580 61.300 0.102 0.000 1.038 196 I CB 2.669 40.777 38.000 0.180 0.000 1.238 196 I HN -0.438 nan 8.210 nan 0.000 0.420 197 R N 3.646 124.180 120.500 0.057 0.000 2.494 197 R HA 0.738 5.079 4.340 0.002 0.000 0.305 197 R C -1.309 175.017 176.300 0.044 0.000 0.959 197 R CA -0.747 55.361 56.100 0.015 0.000 0.864 197 R CB 2.734 33.013 30.300 -0.034 0.000 1.159 197 R HN 0.404 nan 8.270 nan 0.000 0.446 198 V N 1.987 121.914 119.914 0.021 0.000 2.588 198 V HA 0.907 5.028 4.120 0.002 0.000 0.304 198 V C -1.276 174.808 176.094 -0.017 0.000 1.042 198 V CA -0.310 62.018 62.300 0.046 0.000 0.877 198 V CB 1.616 33.466 31.823 0.045 0.000 0.996 198 V HN 0.920 nan 8.190 nan 0.000 0.425 199 A N 5.132 127.947 122.820 -0.009 0.000 2.556 199 A HA 1.005 5.326 4.320 0.002 0.000 0.294 199 A C -0.169 177.412 177.584 -0.006 0.000 1.091 199 A CA -0.294 51.722 52.037 -0.034 0.000 0.704 199 A CB 1.774 20.734 19.000 -0.066 0.000 1.300 199 A HN 2.080 nan 8.150 nan 0.000 0.406 200 A N 0.310 123.129 122.820 -0.003 0.000 2.322 200 A HA 0.551 4.872 4.320 0.002 0.000 0.269 200 A C 1.210 178.796 177.584 0.003 0.000 1.094 200 A CA 0.362 52.404 52.037 0.008 0.000 0.807 200 A CB -0.014 18.996 19.000 0.018 0.000 1.047 200 A HN 1.178 nan 8.150 nan 0.000 0.487 201 S N 0.593 116.297 115.700 0.006 0.000 2.383 201 S HA -0.159 4.312 4.470 0.002 0.000 0.229 201 S C 1.969 176.571 174.600 0.003 0.000 1.030 201 S CA 1.892 60.094 58.200 0.003 0.000 1.002 201 S CB -0.292 62.911 63.200 0.005 0.000 0.829 201 S HN 1.066 nan 8.310 nan 0.000 0.467 202 S N 1.194 116.898 115.700 0.007 0.000 2.603 202 S HA 0.467 4.938 4.470 0.002 0.000 0.220 202 S C 0.663 175.269 174.600 0.010 0.000 0.967 202 S CA 0.020 58.226 58.200 0.009 0.000 0.920 202 S CB -0.259 62.948 63.200 0.012 0.000 0.773 202 S HN 0.467 nan 8.310 nan 0.000 0.529 203 A N 2.200 125.024 122.820 0.006 0.000 2.462 203 A HA 0.505 4.826 4.320 0.002 0.000 0.243 203 A C 0.250 177.835 177.584 0.002 0.000 1.076 203 A CA -0.204 51.836 52.037 0.006 0.000 0.773 203 A CB 0.305 19.299 19.000 -0.012 0.000 1.010 203 A HN 0.260 nan 8.150 nan 0.000 0.493 204 K N 1.949 122.356 120.400 0.011 0.000 2.270 204 K HA 0.642 4.963 4.320 0.002 0.000 0.255 204 K C -0.527 176.080 176.600 0.011 0.000 0.936 204 K CA -0.124 56.169 56.287 0.010 0.000 0.809 204 K CB 1.737 34.248 32.500 0.018 0.000 1.131 204 K HN 0.921 nan 8.250 nan 0.000 0.427 205 M N -1.064 118.538 119.600 0.003 0.000 2.520 205 M HA 0.808 5.289 4.480 0.002 0.000 0.283 205 M C -0.520 175.783 176.300 0.006 0.000 1.237 205 M CA -0.794 54.509 55.300 0.004 0.000 0.885 205 M CB 2.668 35.254 32.600 -0.024 0.000 1.727 205 M HN 0.580 nan 8.290 nan 0.000 0.468 206 G N 1.436 110.245 108.800 0.015 0.000 2.328 206 G HA2 0.496 4.457 3.960 0.002 0.000 0.295 206 G HA3 0.496 4.457 3.960 0.002 0.000 0.295 206 G C -2.455 172.457 174.900 0.020 0.000 1.413 206 G CA -1.114 43.993 45.100 0.012 0.000 0.817 206 G HN 0.806 nan 8.290 nan 0.000 0.546 207 L N 1.566 122.798 121.223 0.015 0.000 2.324 207 L HA 0.396 4.737 4.340 0.002 0.000 0.274 207 L C 1.033 177.918 176.870 0.025 0.000 1.012 207 L CA -0.926 53.926 54.840 0.020 0.000 0.859 207 L CB 1.734 43.798 42.059 0.009 0.000 1.224 207 L HN 0.589 nan 8.230 nan 0.000 0.429 208 V N -1.505 118.428 119.914 0.032 0.000 3.342 208 V HA 0.178 4.299 4.120 0.002 0.000 0.322 208 V C 1.408 177.526 176.094 0.040 0.000 1.370 208 V CA -0.010 62.312 62.300 0.035 0.000 1.170 208 V CB 0.024 31.866 31.823 0.033 0.000 1.101 208 V HN 0.625 nan 8.190 nan 0.000 0.442 209 E N 2.516 122.740 120.200 0.041 0.000 2.086 209 E HA -0.216 4.135 4.350 0.002 0.000 0.200 209 E C 2.433 179.062 176.600 0.048 0.000 1.012 209 E CA 2.638 59.065 56.400 0.044 0.000 0.812 209 E CB -0.756 28.970 29.700 0.045 0.000 0.743 209 E HN 0.901 nan 8.360 nan 0.000 0.453 210 T N -1.001 113.588 114.554 0.059 0.000 2.849 210 T HA -0.194 4.157 4.350 0.002 0.000 0.270 210 T C 1.701 176.431 174.700 0.049 0.000 1.066 210 T CA 1.358 63.497 62.100 0.066 0.000 1.130 210 T CB -0.168 68.760 68.868 0.100 0.000 0.864 210 T HN 0.043 nan 8.240 nan 0.000 0.481 211 K N 0.406 120.832 120.400 0.044 0.000 2.283 211 K HA 0.181 4.502 4.320 0.002 0.000 0.202 211 K C 1.568 178.185 176.600 0.028 0.000 1.048 211 K CA 0.718 57.026 56.287 0.034 0.000 0.948 211 K CB -0.177 32.342 32.500 0.032 0.000 0.742 211 K HN 0.396 nan 8.250 nan 0.000 0.458 212 L N -0.126 121.115 121.223 0.031 0.000 2.700 212 L HA 0.204 4.545 4.340 0.002 0.000 0.234 212 L C 0.324 177.210 176.870 0.026 0.000 1.156 212 L CA -0.131 54.725 54.840 0.027 0.000 0.946 212 L CB 0.346 42.422 42.059 0.028 0.000 1.216 212 L HN 0.116 nan 8.230 nan 0.000 0.493 213 A N 0.513 123.350 122.820 0.028 0.000 2.905 213 A HA -0.228 4.093 4.320 0.002 0.000 0.260 213 A C 0.410 178.012 177.584 0.031 0.000 1.398 213 A CA 1.541 53.594 52.037 0.026 0.000 0.840 213 A CB -2.462 16.550 19.000 0.019 0.000 1.059 213 A HN 0.565 nan 8.150 nan 0.000 0.647 214 I N -3.553 117.039 120.570 0.037 0.000 3.516 214 I HA 0.947 5.118 4.170 0.002 0.000 0.302 214 I C 0.101 176.247 176.117 0.048 0.000 1.143 214 I CA -1.312 60.012 61.300 0.040 0.000 1.003 214 I CB 1.834 39.858 38.000 0.040 0.000 1.347 214 I HN 0.555 nan 8.210 nan 0.000 0.486 215 I N -2.340 118.259 120.570 0.047 0.000 3.002 215 I HA 0.714 4.885 4.170 0.002 0.000 0.310 215 I C -2.816 173.326 176.117 0.041 0.000 1.087 215 I CA -2.588 58.742 61.300 0.050 0.000 1.017 215 I CB 1.790 39.821 38.000 0.052 0.000 1.226 215 I HN 0.245 nan 8.210 nan 0.000 0.443 216 P HA 0.150 nan 4.420 nan 0.000 0.264 216 P C 0.303 177.619 177.300 0.026 0.000 1.193 216 P CA 0.225 63.342 63.100 0.028 0.000 0.763 216 P CB 0.685 32.394 31.700 0.016 0.000 0.810 217 G N 2.197 111.014 108.800 0.028 0.000 3.596 217 G HA2 0.258 4.219 3.960 0.002 0.000 0.274 217 G HA3 0.258 4.219 3.960 0.002 0.000 0.274 217 G C 0.862 175.768 174.900 0.011 0.000 1.007 217 G CA -0.069 45.044 45.100 0.023 0.000 0.825 217 G HN 0.607 nan 8.290 nan 0.000 0.508 218 G N -0.508 108.298 108.800 0.010 0.000 3.605 218 G HA2 0.439 4.399 3.960 0.002 0.000 0.277 218 G HA3 0.439 4.399 3.960 0.002 0.000 0.277 218 G C 1.069 175.970 174.900 0.002 0.000 1.093 218 G CA 0.128 45.228 45.100 0.000 0.000 0.821 218 G HN 1.212 nan 8.290 nan 0.000 0.532 219 G N -0.899 107.902 108.800 0.002 0.000 2.195 219 G HA2 -0.172 3.789 3.960 0.002 0.000 0.224 219 G HA3 -0.172 3.789 3.960 0.002 0.000 0.224 219 G C 1.401 176.301 174.900 0.000 0.000 0.990 219 G CA 0.466 45.566 45.100 0.001 0.000 0.639 219 G HN 0.993 nan 8.290 nan 0.000 0.514 220 G N 0.729 109.531 108.800 0.003 0.000 2.442 220 G HA2 -0.031 3.930 3.960 0.002 0.000 0.219 220 G HA3 -0.031 3.930 3.960 0.002 0.000 0.219 220 G C 1.929 176.821 174.900 -0.013 0.000 1.141 220 G CA 2.587 47.686 45.100 -0.002 0.000 0.763 220 G HN 1.549 nan 8.290 nan 0.000 0.554 221 T N -2.280 112.268 114.554 -0.010 0.000 3.007 221 T HA -0.001 4.350 4.350 0.002 0.000 0.270 221 T C 2.104 176.792 174.700 -0.021 0.000 1.107 221 T CA 1.417 63.506 62.100 -0.019 0.000 1.118 221 T CB 0.023 68.888 68.868 -0.005 0.000 0.889 221 T HN 0.230 nan 8.240 nan 0.000 0.506 222 Q N 0.843 120.634 119.800 -0.014 0.000 2.388 222 Q HA 0.288 4.629 4.340 0.002 0.000 0.204 222 Q C 2.588 178.578 176.000 -0.016 0.000 0.946 222 Q CA 0.654 56.449 55.803 -0.013 0.000 0.880 222 Q CB -0.149 28.584 28.738 -0.007 0.000 0.997 222 Q HN 0.523 nan 8.270 nan 0.000 0.552 223 R N 0.361 120.853 120.500 -0.013 0.000 2.148 223 R HA 0.001 4.342 4.340 0.002 0.000 0.223 223 R C 2.218 178.507 176.300 -0.020 0.000 1.088 223 R CA 0.449 56.542 56.100 -0.013 0.000 0.985 223 R CB -0.175 30.121 30.300 -0.006 0.000 0.880 223 R HN 0.077 nan 8.270 nan 0.000 0.451 224 L N 1.758 122.965 121.223 -0.026 0.000 2.027 224 L HA -0.024 4.317 4.340 0.002 0.000 0.206 224 L C -1.071 175.774 176.870 -0.043 0.000 1.074 224 L CA 1.814 56.633 54.840 -0.035 0.000 0.745 224 L CB -0.852 41.181 42.059 -0.044 0.000 0.898 224 L HN -0.011 nan 8.230 nan 0.000 0.433 225 P HA -0.127 nan 4.420 nan 0.000 0.217 225 P C 1.441 178.719 177.300 -0.035 0.000 1.150 225 P CA 1.502 64.572 63.100 -0.049 0.000 0.832 225 P CB -0.066 31.604 31.700 -0.051 0.000 0.787 226 R N -0.458 120.025 120.500 -0.028 0.000 2.092 226 R HA 0.014 4.355 4.340 0.002 0.000 0.231 226 R C 2.263 178.550 176.300 -0.022 0.000 1.119 226 R CA 1.475 57.562 56.100 -0.022 0.000 0.970 226 R CB -0.838 29.452 30.300 -0.017 0.000 0.864 226 R HN 0.148 nan 8.270 nan 0.000 0.440 227 A N 1.062 123.868 122.820 -0.024 0.000 1.930 227 A HA -0.029 4.292 4.320 0.002 0.000 0.215 227 A C 1.910 179.477 177.584 -0.028 0.000 1.176 227 A CA 1.079 53.102 52.037 -0.024 0.000 0.632 227 A CB -0.161 18.825 19.000 -0.023 0.000 0.819 227 A HN 0.459 nan 8.150 nan 0.000 0.445 228 I N -5.563 114.988 120.570 -0.032 0.000 4.147 228 I HA 0.564 4.735 4.170 0.002 0.000 0.329 228 I C 0.586 176.683 176.117 -0.034 0.000 1.424 228 I CA 0.124 61.404 61.300 -0.034 0.000 1.127 228 I CB 0.311 38.289 38.000 -0.037 0.000 1.128 228 I HN 0.415 nan 8.210 nan 0.000 0.417 229 G N 1.966 110.745 108.800 -0.034 0.000 2.675 229 G HA2 -0.217 3.744 3.960 0.002 0.000 0.686 229 G HA3 -0.217 3.744 3.960 0.002 0.000 0.686 229 G C -0.145 174.729 174.900 -0.044 0.000 1.215 229 G CA 0.019 45.099 45.100 -0.033 0.000 0.777 229 G HN 0.254 nan 8.290 nan 0.000 0.638 230 M N 0.989 120.564 119.600 -0.041 0.000 2.077 230 M HA -0.038 4.443 4.480 0.002 0.000 0.261 230 M C 2.743 179.000 176.300 -0.072 0.000 1.070 230 M CA 2.872 58.139 55.300 -0.054 0.000 1.125 230 M CB -0.377 32.202 32.600 -0.035 0.000 1.339 230 M HN 0.891 nan 8.290 nan 0.000 0.409 231 S N 0.542 116.214 115.700 -0.048 0.000 2.359 231 S HA -0.154 4.317 4.470 0.002 0.000 0.224 231 S C 1.765 176.326 174.600 -0.065 0.000 1.035 231 S CA 1.533 59.707 58.200 -0.043 0.000 1.018 231 S CB -0.465 62.726 63.200 -0.016 0.000 0.876 231 S HN 0.547 nan 8.310 nan 0.000 0.448 232 L N 0.850 122.039 121.223 -0.057 0.000 2.093 232 L HA -0.024 4.317 4.340 0.002 0.000 0.208 232 L C 2.856 179.672 176.870 -0.090 0.000 1.085 232 L CA 1.108 55.913 54.840 -0.058 0.000 0.755 232 L CB -0.604 41.429 42.059 -0.042 0.000 0.904 232 L HN 0.387 nan 8.230 nan 0.000 0.435 233 A N 0.145 122.902 122.820 -0.106 0.000 1.898 233 A HA -0.197 4.124 4.320 0.002 0.000 0.216 233 A C 2.335 179.778 177.584 -0.235 0.000 1.181 233 A CA 1.541 53.498 52.037 -0.132 0.000 0.620 233 A CB -0.287 18.646 19.000 -0.111 0.000 0.819 233 A HN 0.290 nan 8.150 nan 0.000 0.442 234 K N -0.549 119.657 120.400 -0.323 0.000 2.026 234 K HA -0.175 4.146 4.320 0.002 0.000 0.208 234 K C 2.147 178.346 176.600 -0.668 0.000 1.048 234 K CA 1.540 57.404 56.287 -0.706 0.000 0.929 234 K CB -0.151 31.973 32.500 -0.626 0.000 0.713 234 K HN 0.686 nan 8.250 nan 0.000 0.439 235 E N 1.166 121.212 120.200 -0.256 0.000 2.058 235 E HA -0.202 4.149 4.350 0.002 0.000 0.194 235 E C 2.005 178.574 176.600 -0.053 0.000 0.997 235 E CA 1.051 57.412 56.400 -0.064 0.000 0.801 235 E CB -0.011 29.683 29.700 -0.009 0.000 0.746 235 E HN 0.197 nan 8.360 nan 0.000 0.450 236 L N 0.517 121.689 121.223 -0.085 0.000 2.042 236 L HA -0.217 4.124 4.340 0.002 0.000 0.210 236 L C 2.575 179.418 176.870 -0.044 0.000 1.076 236 L CA 1.091 55.901 54.840 -0.050 0.000 0.749 236 L CB -0.386 41.640 42.059 -0.055 0.000 0.893 236 L HN 0.290 nan 8.230 nan 0.000 0.432 237 I N -1.184 119.315 120.570 -0.118 0.000 2.286 237 I HA -0.263 3.908 4.170 0.002 0.000 0.245 237 I C 2.371 178.534 176.117 0.076 0.000 1.104 237 I CA 1.328 62.586 61.300 -0.069 0.000 1.397 237 I CB -0.241 37.669 38.000 -0.151 0.000 1.072 237 I HN 0.118 nan 8.210 nan 0.000 0.417 238 F N 0.757 120.711 119.950 0.006 0.000 2.171 238 F HA -0.217 4.310 4.527 0.001 0.000 0.300 238 F C 2.792 178.595 175.800 0.006 0.000 1.090 238 F CA 1.061 59.065 58.000 0.006 0.000 1.293 238 F CB -0.244 38.759 39.000 0.005 0.000 1.013 238 F HN 0.176 nan 8.300 nan 0.000 0.486 239 S N 0.174 115.989 115.700 0.191 0.000 2.528 239 S HA 0.318 4.789 4.470 0.002 0.000 0.219 239 S C 1.320 175.963 174.600 0.072 0.000 0.985 239 S CA 0.229 58.494 58.200 0.109 0.000 0.914 239 S CB 0.175 63.422 63.200 0.079 0.000 0.776 239 S HN 0.386 nan 8.310 nan 0.000 0.526 240 A N 0.983 123.844 122.820 0.068 0.000 2.783 240 A HA -0.241 4.080 4.320 0.002 0.000 0.292 240 A C 0.507 178.111 177.584 0.033 0.000 1.495 240 A CA 1.068 53.133 52.037 0.047 0.000 0.787 240 A CB -2.410 16.620 19.000 0.050 0.000 1.017 240 A HN 0.731 nan 8.150 nan 0.000 0.516 241 R N -0.333 120.183 120.500 0.027 0.000 2.539 241 R HA 0.487 4.828 4.340 0.002 0.000 0.275 241 R C -0.398 175.910 176.300 0.013 0.000 1.077 241 R CA -0.029 56.083 56.100 0.020 0.000 1.097 241 R CB 0.677 30.986 30.300 0.017 0.000 1.018 241 R HN 0.310 nan 8.270 nan 0.000 0.483 242 V N 6.230 126.151 119.914 0.013 0.000 2.417 242 V HA 0.357 4.478 4.120 0.002 0.000 0.291 242 V C -0.018 176.079 176.094 0.006 0.000 1.024 242 V CA -0.640 61.666 62.300 0.011 0.000 0.861 242 V CB 1.552 33.383 31.823 0.015 0.000 0.985 242 V HN 0.635 nan 8.190 nan 0.000 0.436 243 L N 4.059 125.282 121.223 0.001 0.000 2.334 243 L HA 0.640 4.981 4.340 0.002 0.000 0.272 243 L C -0.163 176.705 176.870 -0.004 0.000 1.020 243 L CA -0.866 53.972 54.840 -0.003 0.000 0.812 243 L CB 1.873 43.926 42.059 -0.009 0.000 1.264 243 L HN 0.736 nan 8.230 nan 0.000 0.439 244 D N 0.354 120.751 120.400 -0.004 0.000 2.466 244 D HA 0.210 4.851 4.640 0.002 0.000 0.262 244 D C 1.165 177.459 176.300 -0.010 0.000 1.177 244 D CA -0.301 53.697 54.000 -0.004 0.000 1.035 244 D CB 0.806 41.605 40.800 -0.001 0.000 1.105 244 D HN 0.532 nan 8.370 nan 0.000 0.551 245 G N -0.381 108.413 108.800 -0.010 0.000 2.469 245 G HA2 -0.332 3.629 3.960 0.002 0.000 0.219 245 G HA3 -0.332 3.629 3.960 0.002 0.000 0.219 245 G C 1.306 176.199 174.900 -0.013 0.000 1.150 245 G CA 0.931 46.023 45.100 -0.015 0.000 0.763 245 G HN 0.504 nan 8.290 nan 0.000 0.561 246 K N 0.357 120.752 120.400 -0.008 0.000 2.009 246 K HA -0.096 4.225 4.320 0.002 0.000 0.210 246 K C 2.513 179.106 176.600 -0.012 0.000 1.049 246 K CA 1.546 57.828 56.287 -0.008 0.000 0.929 246 K CB -0.204 32.293 32.500 -0.005 0.000 0.714 246 K HN 0.424 nan 8.250 nan 0.000 0.440 247 E N 0.528 120.721 120.200 -0.011 0.000 2.077 247 E HA -0.192 4.159 4.350 0.002 0.000 0.193 247 E C 2.080 178.669 176.600 -0.019 0.000 0.989 247 E CA 1.023 57.415 56.400 -0.013 0.000 0.800 247 E CB -0.159 29.535 29.700 -0.010 0.000 0.746 247 E HN 0.334 nan 8.360 nan 0.000 0.452 248 A N 1.774 124.581 122.820 -0.022 0.000 1.908 248 A HA -0.256 4.065 4.320 0.002 0.000 0.218 248 A C 2.116 179.680 177.584 -0.033 0.000 1.181 248 A CA 1.909 53.929 52.037 -0.029 0.000 0.627 248 A CB -0.355 18.625 19.000 -0.034 0.000 0.818 248 A HN 0.022 nan 8.150 nan 0.000 0.445 249 K N 0.258 120.639 120.400 -0.031 0.000 2.097 249 K HA 0.055 4.376 4.320 0.002 0.000 0.205 249 K C 1.903 178.481 176.600 -0.036 0.000 1.050 249 K CA 1.604 57.868 56.287 -0.038 0.000 0.938 249 K CB -0.596 31.885 32.500 -0.031 0.000 0.718 249 K HN 0.316 nan 8.250 nan 0.000 0.442 250 A N 0.177 122.981 122.820 -0.027 0.000 2.015 250 A HA -0.063 4.258 4.320 0.002 0.000 0.219 250 A C 1.913 179.482 177.584 -0.025 0.000 1.163 250 A CA 1.664 53.687 52.037 -0.023 0.000 0.646 250 A CB -0.566 18.424 19.000 -0.017 0.000 0.806 250 A HN 0.276 nan 8.150 nan 0.000 0.448 251 V N -4.217 115.681 119.914 -0.027 0.000 3.647 251 V HA 0.540 4.661 4.120 0.002 0.000 0.279 251 V C 1.272 177.346 176.094 -0.033 0.000 1.314 251 V CA 0.586 62.870 62.300 -0.028 0.000 1.125 251 V CB -0.799 31.008 31.823 -0.027 0.000 0.907 251 V HN 1.395 nan 8.190 nan 0.000 0.434 252 G N 0.994 109.772 108.800 -0.038 0.000 2.153 252 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 252 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 252 G C 0.478 175.352 174.900 -0.043 0.000 0.994 252 G CA 0.602 45.676 45.100 -0.044 0.000 0.698 252 G HN 0.721 nan 8.290 nan 0.000 0.521 253 L N 0.669 121.868 121.223 -0.041 0.000 2.201 253 L HA 0.386 4.727 4.340 0.002 0.000 0.212 253 L C 1.463 178.307 176.870 -0.043 0.000 1.105 253 L CA 2.008 56.824 54.840 -0.040 0.000 0.775 253 L CB -0.086 41.949 42.059 -0.039 0.000 0.913 253 L HN 0.707 nan 8.230 nan 0.000 0.440 254 I N -4.765 115.776 120.570 -0.049 0.000 2.892 254 I HA 0.422 4.593 4.170 0.002 0.000 0.306 254 I C 0.667 176.737 176.117 -0.078 0.000 1.078 254 I CA -0.034 61.236 61.300 -0.049 0.000 1.032 254 I CB 1.855 39.830 38.000 -0.042 0.000 1.229 254 I HN -0.086 nan 8.210 nan 0.000 0.435 255 S N 0.593 116.229 115.700 -0.106 0.000 2.511 255 S HA 0.314 4.785 4.470 0.002 0.000 0.214 255 S C 0.266 174.519 174.600 -0.579 0.000 0.997 255 S CA -0.046 57.979 58.200 -0.292 0.000 0.908 255 S CB -0.305 62.719 63.200 -0.293 0.000 0.803 255 S HN 0.759 nan 8.310 nan 0.000 0.504 256 H N 0.043 119.104 119.070 -0.014 0.000 2.856 256 H HA 0.659 5.216 4.556 0.002 0.000 0.355 256 H C -1.606 173.709 175.328 -0.022 0.000 1.079 256 H CA -0.508 55.530 56.048 -0.017 0.000 1.240 256 H CB 1.849 31.599 29.762 -0.020 0.000 1.701 256 H HN 0.132 nan 8.280 nan 0.000 0.527 257 V N 5.238 125.201 119.914 0.081 0.000 2.876 257 V HA 0.739 4.860 4.120 0.002 0.000 0.312 257 V C -1.181 174.936 176.094 0.038 0.000 1.085 257 V CA -0.645 61.678 62.300 0.039 0.000 0.945 257 V CB 2.390 34.219 31.823 0.010 0.000 1.017 257 V HN 0.701 nan 8.190 nan 0.000 0.428 258 L N 1.900 123.137 121.223 0.024 0.000 2.775 258 L HA 0.688 5.029 4.340 0.002 0.000 0.263 258 L C -0.718 176.160 176.870 0.013 0.000 1.017 258 L CA -0.872 53.978 54.840 0.017 0.000 0.891 258 L CB 1.933 44.000 42.059 0.014 0.000 1.482 258 L HN 0.679 nan 8.230 nan 0.000 0.410 259 E N 1.359 121.565 120.200 0.010 0.000 2.415 259 E HA 0.052 4.403 4.350 0.002 0.000 0.263 259 E C -0.497 176.111 176.600 0.013 0.000 0.995 259 E CA -0.207 56.199 56.400 0.010 0.000 0.915 259 E CB 0.836 30.541 29.700 0.008 0.000 0.951 259 E HN 0.570 nan 8.360 nan 0.000 0.449 260 Q N 2.847 122.656 119.800 0.015 0.000 2.421 260 Q HA 0.036 4.377 4.340 0.002 0.000 0.255 260 Q C -0.801 175.210 176.000 0.018 0.000 1.013 260 Q CA 0.094 55.908 55.803 0.020 0.000 0.895 260 Q CB 0.581 29.331 28.738 0.021 0.000 1.271 260 Q HN 0.586 nan 8.270 nan 0.000 0.460 261 N N 0.218 118.932 118.700 0.023 0.000 2.530 261 N HA 0.122 4.863 4.740 0.002 0.000 0.283 261 N C 0.232 175.754 175.510 0.021 0.000 1.238 261 N CA 0.027 53.089 53.050 0.020 0.000 0.971 261 N CB 0.197 38.697 38.487 0.022 0.000 1.195 261 N HN 0.696 nan 8.380 nan 0.000 0.583 262 Q N -1.561 118.249 119.800 0.018 0.000 2.135 262 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 262 Q C 0.929 176.940 176.000 0.020 0.000 0.981 262 Q CA 1.286 57.099 55.803 0.016 0.000 0.856 262 Q CB -0.257 28.489 28.738 0.013 0.000 0.902 262 Q HN 0.641 nan 8.270 nan 0.000 0.425 263 E N 0.583 120.798 120.200 0.025 0.000 2.427 263 E HA -0.005 4.346 4.350 0.002 0.000 0.196 263 E C 0.767 177.386 176.600 0.032 0.000 1.028 263 E CA 0.789 57.207 56.400 0.029 0.000 0.864 263 E CB 0.039 29.761 29.700 0.037 0.000 0.813 263 E HN 0.635 nan 8.360 nan 0.000 0.514 264 G N 2.722 111.543 108.800 0.035 0.000 2.160 264 G HA2 -0.247 3.714 3.960 0.002 0.000 0.244 264 G HA3 -0.247 3.714 3.960 0.002 0.000 0.244 264 G C 0.005 174.939 174.900 0.056 0.000 1.022 264 G CA 0.601 45.724 45.100 0.039 0.000 0.741 264 G HN 0.391 nan 8.290 nan 0.000 0.508 265 D N -1.577 118.868 120.400 0.075 0.000 2.740 265 D HA 0.578 5.219 4.640 0.002 0.000 0.301 265 D C 1.495 177.877 176.300 0.137 0.000 1.408 265 D CA 0.783 54.859 54.000 0.127 0.000 0.808 265 D CB -0.060 40.839 40.800 0.164 0.000 1.128 265 D HN 0.557 nan 8.370 nan 0.000 0.465 266 A N 1.055 123.923 122.820 0.080 0.000 1.865 266 A HA 0.033 4.354 4.320 0.002 0.000 0.217 266 A C 2.375 179.986 177.584 0.044 0.000 1.191 266 A CA 2.183 54.250 52.037 0.049 0.000 0.623 266 A CB -0.878 18.140 19.000 0.030 0.000 0.826 266 A HN 0.427 nan 8.150 nan 0.000 0.444 267 A N -1.483 121.374 122.820 0.062 0.000 1.908 267 A HA -0.163 4.158 4.320 0.002 0.000 0.218 267 A C 2.172 179.801 177.584 0.075 0.000 1.181 267 A CA 1.898 53.965 52.037 0.051 0.000 0.627 267 A CB -0.909 18.120 19.000 0.048 0.000 0.818 267 A HN 0.807 nan 8.150 nan 0.000 0.445 268 Y N 0.857 121.161 120.300 0.006 0.000 2.128 268 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 268 Y C 2.486 178.376 175.900 -0.016 0.000 1.154 268 Y CA 2.065 60.169 58.100 0.007 0.000 1.149 268 Y CB -0.259 38.215 38.460 0.024 0.000 0.976 268 Y HN 0.213 nan 8.280 nan 0.000 0.505 269 R N 0.443 120.854 120.500 -0.148 0.000 2.083 269 R HA -0.177 4.164 4.340 0.002 0.000 0.237 269 R C 2.183 178.346 176.300 -0.228 0.000 1.137 269 R CA 1.705 57.660 56.100 -0.241 0.000 0.951 269 R CB -0.761 29.490 30.300 -0.081 0.000 0.851 269 R HN 0.241 nan 8.270 nan 0.000 0.434 270 K N 1.292 121.603 120.400 -0.148 0.000 2.026 270 K HA -0.041 4.280 4.320 0.002 0.000 0.208 270 K C 1.959 178.430 176.600 -0.216 0.000 1.048 270 K CA 1.767 57.957 56.287 -0.162 0.000 0.929 270 K CB -0.556 31.876 32.500 -0.113 0.000 0.713 270 K HN 0.121 nan 8.250 nan 0.000 0.439 271 A N 0.920 123.628 122.820 -0.186 0.000 1.908 271 A HA -0.145 4.176 4.320 0.002 0.000 0.218 271 A C 2.319 179.750 177.584 -0.255 0.000 1.181 271 A CA 1.814 53.743 52.037 -0.180 0.000 0.627 271 A CB -0.820 18.138 19.000 -0.070 0.000 0.818 271 A HN 0.354 nan 8.150 nan 0.000 0.445 272 L N -0.841 120.173 121.223 -0.348 0.000 2.042 272 L HA -0.247 4.094 4.340 0.002 0.000 0.210 272 L C 2.429 179.138 176.870 -0.269 0.000 1.076 272 L CA 2.010 56.644 54.840 -0.343 0.000 0.749 272 L CB -0.558 41.225 42.059 -0.459 0.000 0.893 272 L HN 0.520 nan 8.230 nan 0.000 0.432 273 D N -0.263 119.983 120.400 -0.257 0.000 2.117 273 D HA -0.215 4.426 4.640 0.002 0.000 0.198 273 D C 2.053 178.184 176.300 -0.282 0.000 0.982 273 D CA 0.781 54.646 54.000 -0.225 0.000 0.828 273 D CB 0.120 40.805 40.800 -0.192 0.000 0.967 273 D HN 0.097 nan 8.370 nan 0.000 0.464 274 L N 0.404 121.417 121.223 -0.350 0.000 2.056 274 L HA 0.072 4.413 4.340 0.002 0.000 0.207 274 L C 2.131 178.536 176.870 -0.774 0.000 1.078 274 L CA 2.019 56.563 54.840 -0.493 0.000 0.749 274 L CB -1.020 40.764 42.059 -0.459 0.000 0.901 274 L HN 0.080 nan 8.230 nan 0.000 0.433 275 A N -0.413 122.059 122.820 -0.580 0.000 1.940 275 A HA -0.229 4.092 4.320 0.002 0.000 0.219 275 A C 2.421 179.781 177.584 -0.373 0.000 1.176 275 A CA 1.752 53.473 52.037 -0.526 0.000 0.631 275 A CB -0.592 18.281 19.000 -0.212 0.000 0.814 275 A HN 0.503 nan 8.150 nan 0.000 0.446 276 R N -0.326 120.013 120.500 -0.268 0.000 2.127 276 R HA -0.161 4.180 4.340 0.002 0.000 0.238 276 R C 1.928 178.150 176.300 -0.129 0.000 1.134 276 R CA 1.579 57.589 56.100 -0.151 0.000 0.975 276 R CB -0.314 29.910 30.300 -0.125 0.000 0.865 276 R HN 0.698 nan 8.270 nan 0.000 0.447 277 E N -0.395 119.667 120.200 -0.230 0.000 2.265 277 E HA -0.159 4.192 4.350 0.002 0.000 0.196 277 E C 1.531 178.199 176.600 0.112 0.000 0.996 277 E CA 0.942 57.279 56.400 -0.104 0.000 0.832 277 E CB -0.028 29.579 29.700 -0.154 0.000 0.756 277 E HN 0.452 nan 8.360 nan 0.000 0.491 278 F N -0.129 119.824 119.950 0.004 0.000 2.335 278 F HA -0.076 4.452 4.527 0.002 0.000 0.296 278 F C 1.900 177.717 175.800 0.027 0.000 1.091 278 F CA -0.556 57.453 58.000 0.015 0.000 1.399 278 F CB 0.052 39.057 39.000 0.009 0.000 1.067 278 F HN -0.005 nan 8.300 nan 0.000 0.520 279 L N 1.040 122.375 121.223 0.187 0.000 2.010 279 L HA -0.217 4.124 4.340 0.002 0.000 0.219 279 L C -0.564 176.385 176.870 0.131 0.000 1.077 279 L CA 2.272 57.188 54.840 0.125 0.000 0.773 279 L CB -2.325 39.774 42.059 0.066 0.000 0.892 279 L HN -0.022 nan 8.230 nan 0.000 0.436 280 P HA -0.098 nan 4.420 nan 0.000 0.228 280 P C 0.253 177.691 177.300 0.231 0.000 1.151 280 P CA 0.595 63.776 63.100 0.135 0.000 0.770 280 P CB 0.079 31.836 31.700 0.095 0.000 0.786 281 Q N -0.440 119.486 119.800 0.210 0.000 2.312 281 Q HA 0.479 4.820 4.340 0.002 0.000 0.236 281 Q C 0.915 176.984 176.000 0.115 0.000 0.965 281 Q CA -0.108 55.809 55.803 0.190 0.000 0.894 281 Q CB -0.210 28.578 28.738 0.085 0.000 1.225 281 Q HN -0.008 nan 8.270 nan 0.000 0.478 282 G N 1.950 110.621 108.800 -0.215 0.000 2.298 282 G HA2 0.134 4.095 3.960 0.002 0.000 0.263 282 G HA3 0.134 4.095 3.960 0.002 0.000 0.263 282 G C -1.770 173.000 174.900 -0.216 0.000 1.229 282 G CA -0.861 43.912 45.100 -0.544 0.000 0.976 282 G HN 0.484 nan 8.290 nan 0.000 0.459 283 P HA -0.173 nan 4.420 nan 0.000 0.216 283 P C 2.068 179.321 177.300 -0.079 0.000 1.154 283 P CA 0.658 63.728 63.100 -0.050 0.000 0.865 283 P CB 0.229 31.926 31.700 -0.005 0.000 0.789 284 V N -0.147 119.700 119.914 -0.111 0.000 2.307 284 V HA -0.227 3.894 4.120 0.002 0.000 0.245 284 V C 2.463 178.482 176.094 -0.124 0.000 1.045 284 V CA 2.215 64.450 62.300 -0.107 0.000 1.024 284 V CB -1.767 29.986 31.823 -0.118 0.000 0.651 284 V HN 0.105 nan 8.190 nan 0.000 0.449 285 A N -0.453 122.267 122.820 -0.167 0.000 1.933 285 A HA -0.192 4.129 4.320 0.002 0.000 0.218 285 A C 2.237 179.751 177.584 -0.118 0.000 1.175 285 A CA 1.848 53.789 52.037 -0.159 0.000 0.628 285 A CB -0.455 18.429 19.000 -0.194 0.000 0.814 285 A HN 0.394 nan 8.150 nan 0.000 0.444 286 M N -0.376 119.156 119.600 -0.113 0.000 2.108 286 M HA -0.134 4.347 4.480 0.002 0.000 0.261 286 M C 2.211 178.457 176.300 -0.090 0.000 1.066 286 M CA 1.500 56.737 55.300 -0.105 0.000 1.107 286 M CB -1.180 31.364 32.600 -0.093 0.000 1.356 286 M HN 0.434 nan 8.290 nan 0.000 0.406 287 R N -0.019 120.438 120.500 -0.073 0.000 2.066 287 R HA -0.097 4.244 4.340 0.002 0.000 0.232 287 R C 2.187 178.455 176.300 -0.053 0.000 1.131 287 R CA 1.813 57.879 56.100 -0.056 0.000 0.955 287 R CB -0.827 29.446 30.300 -0.044 0.000 0.851 287 R HN 0.459 nan 8.270 nan 0.000 0.432 288 V N -1.697 118.181 119.914 -0.060 0.000 2.809 288 V HA 0.052 4.173 4.120 0.002 0.000 0.256 288 V C 2.153 178.222 176.094 -0.041 0.000 1.080 288 V CA 1.490 63.761 62.300 -0.048 0.000 1.102 288 V CB -0.469 31.322 31.823 -0.054 0.000 0.705 288 V HN 0.224 nan 8.190 nan 0.000 0.475 289 A N 0.928 123.716 122.820 -0.054 0.000 1.898 289 A HA -0.157 4.164 4.320 0.002 0.000 0.216 289 A C 2.369 179.923 177.584 -0.049 0.000 1.181 289 A CA 2.053 54.061 52.037 -0.048 0.000 0.620 289 A CB -0.579 18.381 19.000 -0.068 0.000 0.819 289 A HN 0.618 nan 8.150 nan 0.000 0.442 290 K N -0.189 120.175 120.400 -0.060 0.000 2.057 290 K HA -0.061 4.260 4.320 0.002 0.000 0.207 290 K C 1.833 178.411 176.600 -0.036 0.000 1.049 290 K CA 1.372 57.627 56.287 -0.054 0.000 0.931 290 K CB -0.330 32.136 32.500 -0.056 0.000 0.714 290 K HN 0.464 nan 8.250 nan 0.000 0.440 291 L N 0.327 121.531 121.223 -0.030 0.000 2.046 291 L HA -0.139 4.202 4.340 0.002 0.000 0.208 291 L C 2.632 179.492 176.870 -0.017 0.000 1.077 291 L CA 1.208 56.035 54.840 -0.021 0.000 0.747 291 L CB -0.565 41.482 42.059 -0.020 0.000 0.896 291 L HN 0.302 nan 8.230 nan 0.000 0.432 292 A N 0.137 122.948 122.820 -0.015 0.000 1.930 292 A HA -0.136 4.185 4.320 0.002 0.000 0.217 292 A C 2.203 179.779 177.584 -0.012 0.000 1.175 292 A CA 1.348 53.380 52.037 -0.009 0.000 0.627 292 A CB -0.502 18.497 19.000 -0.000 0.000 0.815 292 A HN 0.342 nan 8.150 nan 0.000 0.443 293 I N -0.452 120.107 120.570 -0.019 0.000 2.193 293 I HA -0.198 3.973 4.170 0.002 0.000 0.240 293 I C 2.227 178.334 176.117 -0.017 0.000 1.084 293 I CA 1.111 62.400 61.300 -0.020 0.000 1.365 293 I CB -0.479 37.504 38.000 -0.028 0.000 1.064 293 I HN 0.244 nan 8.210 nan 0.000 0.410 294 N N 0.828 119.517 118.700 -0.018 0.000 2.069 294 N HA -0.210 4.531 4.740 0.002 0.000 0.191 294 N C 1.879 177.382 175.510 -0.012 0.000 1.031 294 N CA 1.499 54.540 53.050 -0.014 0.000 0.852 294 N CB -0.300 38.179 38.487 -0.014 0.000 1.018 294 N HN 0.429 nan 8.380 nan 0.000 0.423 295 Q N -0.541 119.252 119.800 -0.011 0.000 2.049 295 Q HA 0.044 4.385 4.340 0.002 0.000 0.198 295 Q C 2.218 178.213 176.000 -0.008 0.000 0.971 295 Q CA 1.322 57.120 55.803 -0.009 0.000 0.833 295 Q CB -0.397 28.336 28.738 -0.008 0.000 0.896 295 Q HN 0.402 nan 8.270 nan 0.000 0.434 296 G N 0.829 109.623 108.800 -0.009 0.000 2.450 296 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 296 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 296 G C 1.386 176.281 174.900 -0.009 0.000 1.130 296 G CA 0.638 45.733 45.100 -0.008 0.000 0.760 296 G HN 0.149 nan 8.290 nan 0.000 0.557 297 M N 0.498 120.092 119.600 -0.010 0.000 2.374 297 M HA 0.044 4.525 4.480 0.002 0.000 0.264 297 M C 1.468 177.763 176.300 -0.009 0.000 1.067 297 M CA 0.830 56.124 55.300 -0.010 0.000 1.103 297 M CB -0.324 32.269 32.600 -0.011 0.000 1.402 297 M HN 0.132 nan 8.290 nan 0.000 0.444 298 E N 0.721 120.916 120.200 -0.008 0.000 2.444 298 E HA 0.168 4.519 4.350 0.002 0.000 0.191 298 E C 0.345 176.941 176.600 -0.006 0.000 1.041 298 E CA 0.029 56.425 56.400 -0.007 0.000 0.883 298 E CB 0.086 29.782 29.700 -0.007 0.000 1.024 298 E HN 0.356 nan 8.360 nan 0.000 0.470 299 V N -2.378 117.532 119.914 -0.006 0.000 3.182 299 V HA 0.375 4.495 4.120 0.002 0.000 0.308 299 V C -0.265 175.825 176.094 -0.006 0.000 1.240 299 V CA -1.434 60.862 62.300 -0.006 0.000 1.063 299 V CB 1.871 33.691 31.823 -0.005 0.000 1.076 299 V HN 0.024 nan 8.190 nan 0.000 0.446 300 D N 0.741 121.137 120.400 -0.006 0.000 2.419 300 D HA -0.035 4.606 4.640 0.002 0.000 0.236 300 D C 1.082 177.378 176.300 -0.008 0.000 1.165 300 D CA -0.212 53.784 54.000 -0.007 0.000 0.882 300 D CB 1.509 42.305 40.800 -0.006 0.000 1.201 300 D HN 0.623 nan 8.370 nan 0.000 0.443 301 L N 2.923 124.141 121.223 -0.008 0.000 2.042 301 L HA -0.220 4.121 4.340 0.002 0.000 0.210 301 L C 2.203 179.067 176.870 -0.011 0.000 1.076 301 L CA 1.473 56.307 54.840 -0.010 0.000 0.749 301 L CB -0.601 41.452 42.059 -0.011 0.000 0.893 301 L HN 0.498 nan 8.230 nan 0.000 0.432 302 V N -0.818 119.090 119.914 -0.010 0.000 2.295 302 V HA -0.308 3.813 4.120 0.002 0.000 0.246 302 V C 2.455 178.544 176.094 -0.010 0.000 1.049 302 V CA 2.248 64.542 62.300 -0.011 0.000 1.024 302 V CB -1.136 30.681 31.823 -0.010 0.000 0.648 302 V HN 0.538 nan 8.190 nan 0.000 0.447 303 T N 0.271 114.820 114.554 -0.008 0.000 2.833 303 T HA -0.098 4.253 4.350 0.002 0.000 0.269 303 T C 1.894 176.590 174.700 -0.007 0.000 1.054 303 T CA 1.394 63.490 62.100 -0.007 0.000 1.135 303 T CB -0.567 68.298 68.868 -0.006 0.000 0.869 303 T HN 0.638 nan 8.240 nan 0.000 0.466 304 G N 1.493 110.288 108.800 -0.008 0.000 2.418 304 G HA2 -0.132 3.829 3.960 0.002 0.000 0.217 304 G HA3 -0.132 3.829 3.960 0.002 0.000 0.217 304 G C 1.466 176.361 174.900 -0.009 0.000 1.158 304 G CA 0.448 45.543 45.100 -0.008 0.000 0.771 304 G HN 0.446 nan 8.290 nan 0.000 0.545 305 L N 0.643 121.859 121.223 -0.012 0.000 2.083 305 L HA -0.068 4.273 4.340 0.002 0.000 0.209 305 L C 3.407 180.270 176.870 -0.012 0.000 1.083 305 L CA 0.996 55.827 54.840 -0.016 0.000 0.752 305 L CB -0.462 41.584 42.059 -0.021 0.000 0.899 305 L HN 0.310 nan 8.230 nan 0.000 0.433 306 A N 0.326 123.140 122.820 -0.009 0.000 1.933 306 A HA -0.169 4.152 4.320 0.002 0.000 0.218 306 A C 2.216 179.801 177.584 0.001 0.000 1.175 306 A CA 1.462 53.496 52.037 -0.005 0.000 0.628 306 A CB -0.595 18.402 19.000 -0.005 0.000 0.814 306 A HN 0.365 nan 8.150 nan 0.000 0.444 307 I N -0.728 119.843 120.570 0.001 0.000 2.252 307 I HA -0.232 3.939 4.170 0.002 0.000 0.245 307 I C 2.546 178.671 176.117 0.013 0.000 1.102 307 I CA 1.665 62.968 61.300 0.004 0.000 1.385 307 I CB -0.354 37.646 38.000 0.000 0.000 1.064 307 I HN 0.544 nan 8.210 nan 0.000 0.414 308 E N 1.283 121.490 120.200 0.011 0.000 2.118 308 E HA -0.310 4.041 4.350 0.002 0.000 0.195 308 E C 2.081 178.712 176.600 0.051 0.000 0.992 308 E CA 1.524 57.939 56.400 0.025 0.000 0.804 308 E CB -0.009 29.695 29.700 0.007 0.000 0.741 308 E HN 0.492 nan 8.360 nan 0.000 0.458 309 E N -0.186 120.031 120.200 0.028 0.000 2.072 309 E HA -0.180 4.171 4.350 0.002 0.000 0.191 309 E C 1.913 178.557 176.600 0.072 0.000 0.985 309 E CA 1.003 57.428 56.400 0.041 0.000 0.801 309 E CB -0.152 29.552 29.700 0.007 0.000 0.750 309 E HN 0.335 nan 8.360 nan 0.000 0.452 310 A N 0.172 123.017 122.820 0.043 0.000 2.015 310 A HA -0.132 4.189 4.320 0.002 0.000 0.219 310 A C 2.353 179.958 177.584 0.035 0.000 1.163 310 A CA 1.137 53.195 52.037 0.034 0.000 0.646 310 A CB -0.606 18.404 19.000 0.016 0.000 0.806 310 A HN 0.494 nan 8.150 nan 0.000 0.448 311 C N -2.681 116.644 119.300 0.042 0.000 2.486 311 C HA 0.007 4.468 4.460 0.002 0.000 0.279 311 C C 2.404 177.411 174.990 0.029 0.000 1.302 311 C CA 0.873 59.905 59.018 0.023 0.000 1.720 311 C CB -1.447 26.304 27.740 0.019 0.000 2.030 311 C HN 0.733 nan 8.230 nan 0.000 0.490 312 Y N 2.314 122.595 120.300 -0.032 0.000 2.128 312 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 312 Y C 2.532 178.413 175.900 -0.032 0.000 1.154 312 Y CA 1.727 59.806 58.100 -0.035 0.000 1.149 312 Y CB -0.581 37.860 38.460 -0.032 0.000 0.976 312 Y HN 0.243 nan 8.280 nan 0.000 0.505 313 A N 0.033 122.933 122.820 0.135 0.000 1.997 313 A HA -0.316 4.005 4.320 0.002 0.000 0.221 313 A C 2.021 179.581 177.584 -0.039 0.000 1.172 313 A CA 2.167 54.241 52.037 0.061 0.000 0.645 313 A CB -0.745 18.293 19.000 0.063 0.000 0.813 313 A HN 0.721 nan 8.150 nan 0.000 0.454 314 Q N -0.974 118.789 119.800 -0.062 0.000 2.369 314 Q HA -0.077 4.264 4.340 0.002 0.000 0.206 314 Q C 2.033 177.956 176.000 -0.129 0.000 0.963 314 Q CA 1.478 57.235 55.803 -0.077 0.000 0.894 314 Q CB -0.212 28.490 28.738 -0.060 0.000 0.965 314 Q HN 0.914 nan 8.270 nan 0.000 0.475 315 T N -2.310 112.110 114.554 -0.223 0.000 3.054 315 T HA 0.085 4.436 4.350 0.002 0.000 0.259 315 T C 1.789 176.342 174.700 -0.245 0.000 1.092 315 T CA 0.029 61.968 62.100 -0.268 0.000 1.121 315 T CB -0.095 68.534 68.868 -0.398 0.000 0.912 315 T HN 0.121 nan 8.240 nan 0.000 0.489 316 I N 2.405 122.837 120.570 -0.230 0.000 2.127 316 I HA -0.028 4.143 4.170 0.002 0.000 0.241 316 I C -0.599 175.473 176.117 -0.074 0.000 1.075 316 I CA 1.057 62.277 61.300 -0.134 0.000 1.334 316 I CB -1.161 36.808 38.000 -0.050 0.000 1.040 316 I HN 0.240 nan 8.210 nan 0.000 0.405 317 P HA 0.051 nan 4.420 nan 0.000 0.249 317 P C -0.257 177.019 177.300 -0.040 0.000 1.593 317 P CA 0.390 63.468 63.100 -0.037 0.000 0.896 317 P CB -0.739 30.945 31.700 -0.027 0.000 1.581 318 T N -3.610 110.911 114.554 -0.056 0.000 2.895 318 T HA 0.360 4.711 4.350 0.002 0.000 0.283 318 T C 1.173 175.858 174.700 -0.025 0.000 1.014 318 T CA -0.801 61.269 62.100 -0.050 0.000 1.037 318 T CB 2.219 71.036 68.868 -0.085 0.000 1.006 318 T HN -0.156 nan 8.240 nan 0.000 0.468 319 K N 0.864 121.262 120.400 -0.004 0.000 2.057 319 K HA -0.132 4.189 4.320 0.002 0.000 0.207 319 K C 1.534 178.164 176.600 0.051 0.000 1.049 319 K CA 1.542 57.843 56.287 0.024 0.000 0.931 319 K CB -0.180 32.340 32.500 0.032 0.000 0.714 319 K HN 0.608 nan 8.250 nan 0.000 0.440 320 D N 0.516 120.940 120.400 0.042 0.000 2.133 320 D HA -0.206 4.435 4.640 0.002 0.000 0.192 320 D C 1.847 178.182 176.300 0.059 0.000 1.001 320 D CA 1.143 55.189 54.000 0.078 0.000 0.844 320 D CB -0.152 40.565 40.800 -0.140 0.000 0.944 320 D HN 0.164 nan 8.370 nan 0.000 0.447 321 R N 0.275 120.750 120.500 -0.041 0.000 2.091 321 R HA -0.126 4.215 4.340 0.002 0.000 0.238 321 R C 2.436 178.763 176.300 0.044 0.000 1.136 321 R CA 0.969 57.047 56.100 -0.036 0.000 0.959 321 R CB -0.301 29.950 30.300 -0.083 0.000 0.856 321 R HN 0.210 nan 8.270 nan 0.000 0.437 322 L N 0.137 121.390 121.223 0.051 0.000 2.027 322 L HA -0.127 4.214 4.340 0.002 0.000 0.206 322 L C 2.400 179.330 176.870 0.099 0.000 1.074 322 L CA 1.308 56.186 54.840 0.063 0.000 0.745 322 L CB -0.427 41.660 42.059 0.046 0.000 0.898 322 L HN 0.174 nan 8.230 nan 0.000 0.433 323 E N 0.380 120.661 120.200 0.135 0.000 2.209 323 E HA -0.155 4.196 4.350 0.002 0.000 0.196 323 E C 2.071 178.773 176.600 0.169 0.000 0.993 323 E CA 1.147 57.629 56.400 0.137 0.000 0.819 323 E CB -0.299 29.494 29.700 0.155 0.000 0.745 323 E HN 0.427 nan 8.360 nan 0.000 0.477 324 G N -0.121 108.851 108.800 0.288 0.000 2.394 324 G HA2 -0.194 3.767 3.960 0.002 0.000 0.215 324 G HA3 -0.194 3.767 3.960 0.002 0.000 0.215 324 G C 1.455 176.471 174.900 0.193 0.000 1.165 324 G CA 0.514 45.792 45.100 0.295 0.000 0.784 324 G HN 0.238 nan 8.290 nan 0.000 0.535 325 L N -0.348 120.962 121.223 0.145 0.000 2.156 325 L HA 0.091 4.432 4.340 0.002 0.000 0.208 325 L C 2.597 179.574 176.870 0.179 0.000 1.095 325 L CA 0.118 55.044 54.840 0.144 0.000 0.770 325 L CB -0.252 41.859 42.059 0.086 0.000 0.914 325 L HN 0.198 nan 8.230 nan 0.000 0.439 326 L N 0.259 121.558 121.223 0.126 0.000 2.044 326 L HA -0.035 4.306 4.340 0.002 0.000 0.205 326 L C 2.670 179.589 176.870 0.082 0.000 1.075 326 L CA 1.930 56.825 54.840 0.091 0.000 0.747 326 L CB -0.742 41.352 42.059 0.059 0.000 0.903 326 L HN 0.109 nan 8.230 nan 0.000 0.435 327 A N -0.812 122.054 122.820 0.076 0.000 1.917 327 A HA -0.304 4.017 4.320 0.002 0.000 0.219 327 A C 2.302 179.929 177.584 0.072 0.000 1.182 327 A CA 2.075 54.136 52.037 0.039 0.000 0.633 327 A CB -1.271 17.726 19.000 -0.005 0.000 0.819 327 A HN 0.570 nan 8.150 nan 0.000 0.448 328 F N 0.444 120.399 119.950 0.009 0.000 2.134 328 F HA -0.112 4.417 4.527 0.002 0.000 0.299 328 F C 2.140 177.946 175.800 0.010 0.000 1.097 328 F CA 2.172 60.181 58.000 0.015 0.000 1.264 328 F CB -0.125 38.892 39.000 0.029 0.000 1.001 328 F HN 0.198 nan 8.300 nan 0.000 0.479 329 K N 0.317 120.740 120.400 0.038 0.000 2.155 329 K HA -0.111 4.210 4.320 0.002 0.000 0.203 329 K C 1.119 177.656 176.600 -0.104 0.000 1.052 329 K CA 1.509 57.766 56.287 -0.050 0.000 0.948 329 K CB -0.137 32.404 32.500 0.068 0.000 0.728 329 K HN 0.369 nan 8.250 nan 0.000 0.448 330 E N 0.995 121.154 120.200 -0.068 0.000 2.394 330 E HA 0.026 4.377 4.350 0.002 0.000 0.191 330 E C -0.981 175.565 176.600 -0.090 0.000 1.044 330 E CA -0.118 56.242 56.400 -0.066 0.000 0.939 330 E CB 0.330 30.010 29.700 -0.034 0.000 1.089 330 E HN 0.146 nan 8.360 nan 0.000 0.456 331 K N 1.862 122.171 120.400 -0.151 0.000 4.116 331 K HA -0.270 4.051 4.320 0.002 0.000 0.277 331 K C -0.164 176.385 176.600 -0.085 0.000 0.835 331 K CA 0.693 56.890 56.287 -0.150 0.000 0.740 331 K CB -1.355 31.055 32.500 -0.149 0.000 1.714 331 K HN 0.383 nan 8.250 nan 0.000 0.433 332 R N -1.199 119.263 120.500 -0.064 0.000 2.733 332 R HA 0.521 4.862 4.340 0.002 0.000 0.272 332 R C -3.305 172.967 176.300 -0.046 0.000 1.029 332 R CA -2.181 53.890 56.100 -0.049 0.000 0.888 332 R CB 0.937 31.208 30.300 -0.048 0.000 1.251 332 R HN -0.206 nan 8.270 nan 0.000 0.464 333 P HA 0.247 nan 4.420 nan 0.000 0.271 333 P C -2.428 174.791 177.300 -0.134 0.000 1.226 333 P CA -0.975 62.083 63.100 -0.070 0.000 0.765 333 P CB 0.277 31.943 31.700 -0.058 0.000 0.835 334 P HA 0.156 nan 4.420 nan 0.000 0.269 334 P C -0.405 176.588 177.300 -0.512 0.000 1.209 334 P CA 0.090 62.912 63.100 -0.464 0.000 0.776 334 P CB 0.656 31.869 31.700 -0.812 0.000 0.876 335 R N 2.716 122.946 120.500 -0.449 0.000 2.396 335 R HA 0.307 4.648 4.340 0.002 0.000 0.292 335 R C -0.573 175.629 176.300 -0.163 0.000 1.240 335 R CA -0.383 55.570 56.100 -0.244 0.000 1.270 335 R CB 0.342 30.577 30.300 -0.109 0.000 1.108 335 R HN 0.574 nan 8.270 nan 0.000 0.573 336 Y N 1.073 121.381 120.300 0.015 0.000 2.299 336 Y HA 0.198 4.750 4.550 0.002 0.000 0.326 336 Y C 1.227 177.133 175.900 0.010 0.000 1.164 336 Y CA -0.537 57.570 58.100 0.011 0.000 1.234 336 Y CB 1.615 40.081 38.460 0.011 0.000 1.219 336 Y HN 0.233 nan 8.280 nan 0.000 0.497 337 K N 1.355 121.866 120.400 0.185 0.000 2.520 337 K HA 0.312 4.633 4.320 0.002 0.000 0.206 337 K C 0.788 177.427 176.600 0.065 0.000 1.122 337 K CA 0.341 56.687 56.287 0.098 0.000 1.045 337 K CB 1.427 33.968 32.500 0.068 0.000 0.932 337 K HN 1.015 nan 8.250 nan 0.000 0.571 338 G N 2.373 111.206 108.800 0.054 0.000 3.662 338 G HA2 -0.341 3.620 3.960 0.002 0.000 0.251 338 G HA3 -0.341 3.620 3.960 0.002 0.000 0.251 338 G C -0.104 174.787 174.900 -0.015 0.000 1.815 338 G CA -0.020 45.082 45.100 0.005 0.000 1.373 338 G HN 0.432 nan 8.290 nan 0.000 0.571 339 E N 0.000 120.199 120.200 -0.002 0.000 2.725 339 E HA 0.000 4.351 4.350 0.002 0.000 0.291 339 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 339 E CB 0.000 29.702 29.700 0.003 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440