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 2zqr_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 0.000 176.270 176.300 -0.050 0.000 2.045 75 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 75 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 76 E N 0.470 120.631 120.200 -0.065 0.000 2.472 76 E HA 0.011 4.362 4.350 0.001 0.000 0.200 76 E C 0.531 177.096 176.600 -0.057 0.000 1.046 76 E CA 0.437 56.793 56.400 -0.073 0.000 0.871 76 E CB 0.994 30.641 29.700 -0.089 0.000 0.806 76 E HN 0.118 nan 8.360 nan 0.000 0.533 77 L N 1.219 122.413 121.223 -0.048 0.000 2.404 77 L HA 0.435 4.775 4.340 0.001 0.000 0.272 77 L C -1.091 175.760 176.870 -0.032 0.000 0.980 77 L CA -0.620 54.193 54.840 -0.044 0.000 0.836 77 L CB 1.558 43.593 42.059 -0.039 0.000 1.238 77 L HN -0.148 nan 8.230 nan 0.000 0.408 78 R N 2.776 123.256 120.500 -0.033 0.000 2.474 78 R HA 0.743 5.084 4.340 0.001 0.000 0.295 78 R C -1.369 174.925 176.300 -0.011 0.000 0.980 78 R CA -0.303 55.785 56.100 -0.019 0.000 0.934 78 R CB 1.848 32.133 30.300 -0.026 0.000 1.101 78 R HN 0.429 nan 8.270 nan 0.000 0.469 79 V N 5.158 125.079 119.914 0.012 0.000 2.577 79 V HA 0.597 4.718 4.120 0.001 0.000 0.303 79 V C -0.809 175.323 176.094 0.065 0.000 1.042 79 V CA -0.806 61.509 62.300 0.025 0.000 0.872 79 V CB 1.665 33.514 31.823 0.045 0.000 0.998 79 V HN 0.861 nan 8.190 nan 0.000 0.423 80 R N 2.605 123.134 120.500 0.048 0.000 2.604 80 R HA 0.589 4.930 4.340 0.001 0.000 0.281 80 R C -1.224 175.119 176.300 0.072 0.000 1.020 80 R CA -0.770 55.394 56.100 0.107 0.000 0.899 80 R CB 1.671 32.013 30.300 0.070 0.000 1.205 80 R HN 0.725 nan 8.270 nan 0.000 0.450 81 H N 4.123 123.211 119.070 0.029 0.000 2.690 81 H HA 0.233 4.789 4.556 0.001 0.000 0.289 81 H C 0.188 175.536 175.328 0.033 0.000 1.089 81 H CA -0.619 55.448 56.048 0.032 0.000 1.299 81 H CB 1.152 30.929 29.762 0.025 0.000 1.405 81 H HN 0.284 nan 8.280 nan 0.000 0.463 82 L N 3.010 124.294 121.223 0.103 0.000 2.482 82 L HA 0.048 4.389 4.340 0.001 0.000 0.273 82 L C 0.931 177.846 176.870 0.076 0.000 1.228 82 L CA 0.388 55.276 54.840 0.080 0.000 0.827 82 L CB 0.375 42.468 42.059 0.057 0.000 1.099 82 L HN 0.623 nan 8.230 nan 0.000 0.494 83 E N 0.447 120.681 120.200 0.056 0.000 2.412 83 E HA 0.479 4.830 4.350 0.001 0.000 0.255 83 E C -0.604 176.014 176.600 0.030 0.000 0.933 83 E CA -0.928 55.499 56.400 0.045 0.000 0.823 83 E CB 1.355 31.079 29.700 0.040 0.000 1.352 83 E HN 0.452 nan 8.360 nan 0.000 0.406 84 E N 0.917 121.132 120.200 0.024 0.000 3.148 84 E HA -0.261 4.090 4.350 0.001 0.000 0.342 84 E C 1.018 177.625 176.600 0.012 0.000 1.461 84 E CA 1.671 58.081 56.400 0.015 0.000 1.588 84 E CB -1.191 28.516 29.700 0.012 0.000 1.798 84 E HN 0.928 nan 8.360 nan 0.000 0.512 85 E N 2.559 122.761 120.200 0.004 0.000 2.505 85 E HA -0.042 4.309 4.350 0.001 0.000 0.197 85 E C 0.634 177.229 176.600 -0.008 0.000 1.111 85 E CA 1.102 57.500 56.400 -0.003 0.000 0.887 85 E CB -0.584 29.109 29.700 -0.011 0.000 0.913 85 E HN 0.482 nan 8.360 nan 0.000 0.517 86 N N 0.393 119.094 118.700 0.001 0.000 2.143 86 N HA 0.042 4.783 4.740 0.001 0.000 0.222 86 N C -0.349 175.172 175.510 0.018 0.000 1.264 86 N CA -0.515 52.534 53.050 -0.002 0.000 0.897 86 N CB 0.684 39.168 38.487 -0.006 0.000 1.092 86 N HN 0.118 nan 8.380 nan 0.000 0.516 87 R N 0.498 121.015 120.500 0.029 0.000 2.537 87 R HA 0.205 4.545 4.340 0.001 0.000 0.281 87 R C 0.792 177.121 176.300 0.049 0.000 0.988 87 R CA 1.245 57.373 56.100 0.047 0.000 1.077 87 R CB 0.032 30.359 30.300 0.044 0.000 0.932 87 R HN 0.035 nan 8.270 nan 0.000 0.409 88 G N 2.452 111.290 108.800 0.062 0.000 2.192 88 G HA2 -0.144 3.817 3.960 0.001 0.000 0.193 88 G HA3 -0.144 3.817 3.960 0.001 0.000 0.193 88 G C -0.232 174.692 174.900 0.040 0.000 0.999 88 G CA -0.171 44.965 45.100 0.060 0.000 0.659 88 G HN 0.503 nan 8.290 nan 0.000 0.503 89 I N 1.672 122.256 120.570 0.023 0.000 2.378 89 I HA 0.582 4.753 4.170 0.001 0.000 0.291 89 I C 0.105 176.198 176.117 -0.040 0.000 0.992 89 I CA -1.238 60.063 61.300 0.002 0.000 1.154 89 I CB 1.493 39.494 38.000 0.002 0.000 1.315 89 I HN -0.121 nan 8.210 nan 0.000 0.448 90 V N 7.076 126.939 119.914 -0.084 0.000 2.417 90 V HA 0.417 4.537 4.120 0.001 0.000 0.291 90 V C 0.051 176.109 176.094 -0.059 0.000 1.024 90 V CA -0.742 61.450 62.300 -0.180 0.000 0.861 90 V CB 2.338 33.960 31.823 -0.334 0.000 0.985 90 V HN 0.418 nan 8.190 nan 0.000 0.436 91 V N 6.551 126.452 119.914 -0.022 0.000 2.370 91 V HA 0.406 4.527 4.120 0.001 0.000 0.279 91 V C -0.030 176.065 176.094 0.003 0.000 1.029 91 V CA -0.472 61.852 62.300 0.039 0.000 0.870 91 V CB 1.570 33.453 31.823 0.101 0.000 0.984 91 V HN 0.623 nan 8.190 nan 0.000 0.451 92 L N 5.121 126.349 121.223 0.009 0.000 2.259 92 L HA 0.587 4.927 4.340 0.001 0.000 0.288 92 L C 0.799 177.652 176.870 -0.028 0.000 1.051 92 L CA -0.059 54.774 54.840 -0.011 0.000 0.824 92 L CB 1.036 43.092 42.059 -0.006 0.000 1.206 92 L HN 0.775 nan 8.230 nan 0.000 0.429 93 G N 5.136 113.906 108.800 -0.050 0.000 2.422 93 G HA2 0.567 4.528 3.960 0.001 0.000 0.317 93 G HA3 0.567 4.528 3.960 0.001 0.000 0.317 93 G C -0.307 174.540 174.900 -0.089 0.000 1.210 93 G CA -0.514 44.537 45.100 -0.081 0.000 0.930 93 G HN 0.450 nan 8.290 nan 0.000 0.468 94 I N 1.892 122.386 120.570 -0.126 0.000 2.441 94 I HA 0.144 4.315 4.170 0.001 0.000 0.287 94 I C 0.519 176.580 176.117 -0.093 0.000 1.049 94 I CA -0.074 61.149 61.300 -0.129 0.000 1.381 94 I CB 1.304 39.178 38.000 -0.209 0.000 1.409 94 I HN 0.534 nan 8.210 nan 0.000 0.523 95 N N 6.687 125.350 118.700 -0.063 0.000 2.703 95 N HA 0.272 5.013 4.740 0.001 0.000 0.283 95 N C -0.732 174.776 175.510 -0.003 0.000 1.851 95 N CA -0.432 52.601 53.050 -0.029 0.000 0.826 95 N CB 0.433 38.904 38.487 -0.027 0.000 1.239 95 N HN 0.578 nan 8.380 nan 0.000 0.495 96 R N 1.084 121.592 120.500 0.014 0.000 2.868 96 R HA 0.295 4.636 4.340 0.001 0.000 0.289 96 R C 0.853 177.247 176.300 0.156 0.000 1.443 96 R CA -0.188 55.949 56.100 0.061 0.000 1.651 96 R CB 0.998 31.303 30.300 0.009 0.000 1.242 96 R HN 0.267 nan 8.270 nan 0.000 0.621 97 A N 0.880 123.836 122.820 0.228 0.000 1.978 97 A HA -0.216 4.105 4.320 0.001 0.000 0.220 97 A C 1.157 178.827 177.584 0.143 0.000 1.170 97 A CA 1.304 53.423 52.037 0.138 0.000 0.636 97 A CB -0.368 18.672 19.000 0.068 0.000 0.810 97 A HN 0.508 nan 8.150 nan 0.000 0.448 98 Y N -0.126 120.167 120.300 -0.011 0.000 2.040 98 Y HA -0.142 4.409 4.550 0.001 0.000 0.275 98 Y C 2.550 178.447 175.900 -0.006 0.000 1.171 98 Y CA 1.101 59.196 58.100 -0.008 0.000 1.123 98 Y CB -1.159 37.296 38.460 -0.009 0.000 0.963 98 Y HN 0.301 nan 8.280 nan 0.000 0.493 99 G N -1.025 107.887 108.800 0.186 0.000 3.371 99 G HA2 0.130 4.091 3.960 0.001 0.000 0.248 99 G HA3 0.130 4.091 3.960 0.001 0.000 0.248 99 G C 0.330 175.267 174.900 0.061 0.000 1.161 99 G CA -0.150 45.006 45.100 0.093 0.000 0.796 99 G HN 0.314 nan 8.290 nan 0.000 0.539 100 K N -0.028 120.409 120.400 0.060 0.000 3.069 100 K HA -0.223 4.098 4.320 0.001 0.000 0.267 100 K C 0.525 177.138 176.600 0.022 0.000 1.082 100 K CA 0.461 56.771 56.287 0.038 0.000 0.782 100 K CB -1.120 31.400 32.500 0.034 0.000 1.230 100 K HN 0.362 nan 8.250 nan 0.000 0.488 101 N N -1.168 117.542 118.700 0.016 0.000 2.741 101 N HA -0.163 4.578 4.740 0.001 0.000 0.251 101 N C -0.127 175.369 175.510 -0.022 0.000 1.112 101 N CA 1.541 54.575 53.050 -0.026 0.000 0.750 101 N CB -1.406 37.034 38.487 -0.077 0.000 1.119 101 N HN 0.715 nan 8.380 nan 0.000 0.561 102 S N -0.451 115.255 115.700 0.011 0.000 2.573 102 S HA 0.284 4.754 4.470 0.001 0.000 0.277 102 S C 0.729 175.347 174.600 0.030 0.000 1.346 102 S CA -0.633 57.583 58.200 0.026 0.000 1.034 102 S CB 0.949 64.173 63.200 0.040 0.000 0.879 102 S HN 0.282 nan 8.310 nan 0.000 0.528 103 L N 3.459 124.712 121.223 0.051 0.000 2.462 103 L HA 0.202 4.543 4.340 0.001 0.000 0.283 103 L C 1.070 178.033 176.870 0.154 0.000 1.166 103 L CA -0.471 54.409 54.840 0.068 0.000 0.964 103 L CB -0.668 41.420 42.059 0.049 0.000 1.294 103 L HN 0.904 nan 8.230 nan 0.000 0.449 104 S N 1.838 117.610 115.700 0.119 0.000 2.669 104 S HA 0.294 4.765 4.470 0.001 0.000 0.270 104 S C 1.023 175.756 174.600 0.221 0.000 1.225 104 S CA -0.833 57.452 58.200 0.141 0.000 0.991 104 S CB 1.526 64.759 63.200 0.055 0.000 0.987 104 S HN 0.551 nan 8.310 nan 0.000 0.552 105 K N 0.701 121.234 120.400 0.221 0.000 2.103 105 K HA -0.161 4.160 4.320 0.001 0.000 0.207 105 K C 1.827 178.509 176.600 0.137 0.000 1.048 105 K CA 1.744 58.201 56.287 0.283 0.000 0.930 105 K CB -0.464 32.135 32.500 0.165 0.000 0.716 105 K HN 0.620 nan 8.250 nan 0.000 0.444 106 N N 0.951 119.694 118.700 0.071 0.000 2.173 106 N HA -0.109 4.632 4.740 0.001 0.000 0.184 106 N C 1.658 177.178 175.510 0.016 0.000 1.025 106 N CA 0.423 53.491 53.050 0.029 0.000 0.852 106 N CB -0.052 38.435 38.487 0.001 0.000 0.998 106 N HN 0.013 nan 8.380 nan 0.000 0.427 107 L N 0.817 122.049 121.223 0.014 0.000 2.079 107 L HA -0.005 4.336 4.340 0.001 0.000 0.210 107 L C 1.749 178.615 176.870 -0.007 0.000 1.081 107 L CA 1.494 56.331 54.840 -0.006 0.000 0.752 107 L CB -0.545 41.507 42.059 -0.011 0.000 0.896 107 L HN 0.303 nan 8.230 nan 0.000 0.433 108 I N -0.687 119.889 120.570 0.009 0.000 2.286 108 I HA -0.295 3.876 4.170 0.001 0.000 0.248 108 I C 2.573 178.678 176.117 -0.020 0.000 1.115 108 I CA 1.375 62.661 61.300 -0.023 0.000 1.392 108 I CB -0.447 37.519 38.000 -0.057 0.000 1.065 108 I HN 0.329 nan 8.210 nan 0.000 0.418 109 K N 1.163 121.564 120.400 0.002 0.000 2.026 109 K HA -0.182 4.139 4.320 0.001 0.000 0.208 109 K C 2.230 178.826 176.600 -0.007 0.000 1.048 109 K CA 1.558 57.845 56.287 0.001 0.000 0.929 109 K CB -0.037 32.471 32.500 0.014 0.000 0.713 109 K HN 0.219 nan 8.250 nan 0.000 0.439 110 M N 0.517 120.112 119.600 -0.009 0.000 2.132 110 M HA -0.170 4.311 4.480 0.001 0.000 0.263 110 M C 2.282 178.573 176.300 -0.015 0.000 1.065 110 M CA 0.998 56.290 55.300 -0.013 0.000 1.122 110 M CB -0.323 32.266 32.600 -0.018 0.000 1.365 110 M HN 0.157 nan 8.290 nan 0.000 0.411 111 L N -0.036 121.174 121.223 -0.022 0.000 2.079 111 L HA -0.173 4.168 4.340 0.001 0.000 0.210 111 L C 2.643 179.501 176.870 -0.020 0.000 1.081 111 L CA 1.865 56.690 54.840 -0.025 0.000 0.752 111 L CB -0.787 41.251 42.059 -0.034 0.000 0.896 111 L HN 0.222 nan 8.230 nan 0.000 0.433 112 S N -0.999 114.688 115.700 -0.021 0.000 2.356 112 S HA -0.213 4.258 4.470 0.001 0.000 0.223 112 S C 2.068 176.662 174.600 -0.010 0.000 1.032 112 S CA 1.468 59.657 58.200 -0.019 0.000 1.005 112 S CB -0.155 63.031 63.200 -0.023 0.000 0.867 112 S HN 0.503 nan 8.310 nan 0.000 0.449 113 K N 0.920 121.315 120.400 -0.007 0.000 2.032 113 K HA -0.074 4.247 4.320 0.001 0.000 0.209 113 K C 2.452 179.054 176.600 0.004 0.000 1.048 113 K CA 1.228 57.514 56.287 -0.001 0.000 0.927 113 K CB -0.537 31.963 32.500 0.000 0.000 0.712 113 K HN 0.431 nan 8.250 nan 0.000 0.441 114 A N 1.343 124.164 122.820 0.002 0.000 1.873 114 A HA -0.187 4.134 4.320 0.001 0.000 0.218 114 A C 2.459 180.048 177.584 0.007 0.000 1.193 114 A CA 2.035 54.076 52.037 0.007 0.000 0.629 114 A CB -0.970 18.029 19.000 -0.001 0.000 0.826 114 A HN 0.098 nan 8.150 nan 0.000 0.447 115 V N 0.742 120.657 119.914 0.001 0.000 2.332 115 V HA -0.263 3.858 4.120 0.001 0.000 0.248 115 V C 2.159 178.256 176.094 0.005 0.000 1.055 115 V CA 2.313 64.614 62.300 0.002 0.000 1.038 115 V CB -0.882 30.939 31.823 -0.003 0.000 0.651 115 V HN 0.539 nan 8.190 nan 0.000 0.450 116 D N 0.325 120.727 120.400 0.004 0.000 2.144 116 D HA -0.093 4.548 4.640 0.001 0.000 0.200 116 D C 2.241 178.548 176.300 0.012 0.000 0.978 116 D CA 1.543 55.546 54.000 0.005 0.000 0.833 116 D CB -0.254 40.547 40.800 0.002 0.000 0.961 116 D HN 0.452 nan 8.370 nan 0.000 0.470 117 A N 1.381 124.211 122.820 0.017 0.000 1.851 117 A HA -0.149 4.172 4.320 0.001 0.000 0.216 117 A C 2.406 180.011 177.584 0.035 0.000 1.195 117 A CA 1.013 53.066 52.037 0.027 0.000 0.622 117 A CB -1.014 18.008 19.000 0.036 0.000 0.831 117 A HN 0.196 nan 8.150 nan 0.000 0.444 118 L N -0.989 120.255 121.223 0.034 0.000 2.189 118 L HA -0.245 4.096 4.340 0.001 0.000 0.214 118 L C 2.550 179.435 176.870 0.025 0.000 1.097 118 L CA 1.712 56.571 54.840 0.033 0.000 0.764 118 L CB -0.414 41.653 42.059 0.013 0.000 0.900 118 L HN 0.332 nan 8.230 nan 0.000 0.436 119 K N 0.074 120.484 120.400 0.018 0.000 2.063 119 K HA -0.126 4.195 4.320 0.001 0.000 0.208 119 K C 2.079 178.688 176.600 0.015 0.000 1.048 119 K CA 1.697 57.991 56.287 0.012 0.000 0.928 119 K CB -0.098 32.406 32.500 0.008 0.000 0.713 119 K HN 0.156 nan 8.250 nan 0.000 0.442 120 S N 0.523 116.235 115.700 0.019 0.000 2.501 120 S HA -0.012 4.459 4.470 0.001 0.000 0.220 120 S C 0.101 174.717 174.600 0.028 0.000 0.997 120 S CA -0.174 58.037 58.200 0.019 0.000 0.919 120 S CB -0.159 63.051 63.200 0.017 0.000 0.778 120 S HN 0.367 nan 8.310 nan 0.000 0.523 121 D N 2.133 122.558 120.400 0.042 0.000 2.533 121 D HA -0.025 4.615 4.640 0.001 0.000 0.236 121 D C 0.589 176.918 176.300 0.048 0.000 1.137 121 D CA 0.628 54.665 54.000 0.062 0.000 0.867 121 D CB 0.645 41.505 40.800 0.100 0.000 1.170 121 D HN 0.245 nan 8.370 nan 0.000 0.474 122 K N 2.638 123.065 120.400 0.046 0.000 2.323 122 K HA -0.016 4.305 4.320 0.001 0.000 0.197 122 K C 1.669 178.296 176.600 0.043 0.000 1.043 122 K CA 0.299 56.608 56.287 0.035 0.000 0.997 122 K CB 0.404 32.919 32.500 0.026 0.000 0.807 122 K HN 0.428 nan 8.250 nan 0.000 0.497 123 K N 0.501 120.938 120.400 0.063 0.000 2.334 123 K HA 0.119 4.440 4.320 0.001 0.000 0.195 123 K C 0.449 177.096 176.600 0.078 0.000 1.045 123 K CA -0.016 56.314 56.287 0.071 0.000 1.004 123 K CB 0.157 32.706 32.500 0.081 0.000 0.837 123 K HN -0.215 nan 8.250 nan 0.000 0.510 124 V N 3.104 123.066 119.914 0.080 0.000 2.599 124 V HA 0.027 4.148 4.120 0.001 0.000 0.300 124 V C 0.944 177.065 176.094 0.044 0.000 1.034 124 V CA 0.167 62.498 62.300 0.052 0.000 1.115 124 V CB 0.677 32.513 31.823 0.022 0.000 0.934 124 V HN 0.365 nan 8.190 nan 0.000 0.485 125 R N 1.952 122.482 120.500 0.051 0.000 2.476 125 R HA 0.300 4.641 4.340 0.001 0.000 0.276 125 R C -0.243 176.108 176.300 0.085 0.000 0.941 125 R CA 0.074 56.211 56.100 0.061 0.000 1.088 125 R CB 0.962 31.308 30.300 0.077 0.000 1.216 125 R HN 0.762 nan 8.270 nan 0.000 0.533 126 T N 0.653 115.254 114.554 0.077 0.000 3.128 126 T HA 0.387 4.738 4.350 0.001 0.000 0.363 126 T C -1.236 173.500 174.700 0.060 0.000 1.610 126 T CA -0.569 61.596 62.100 0.108 0.000 1.126 126 T CB 2.121 71.099 68.868 0.183 0.000 1.416 126 T HN -0.044 nan 8.240 nan 0.000 0.480 127 I N 2.582 123.192 120.570 0.066 0.000 2.545 127 I HA 0.571 4.742 4.170 0.001 0.000 0.292 127 I C -0.767 175.393 176.117 0.071 0.000 1.040 127 I CA -1.008 60.317 61.300 0.043 0.000 1.068 127 I CB 2.023 40.039 38.000 0.027 0.000 1.251 127 I HN 0.464 nan 8.210 nan 0.000 0.424 128 I N 6.241 126.857 120.570 0.076 0.000 2.389 128 I HA 0.363 4.534 4.170 0.001 0.000 0.288 128 I C -0.871 175.326 176.117 0.132 0.000 0.999 128 I CA -0.701 60.670 61.300 0.119 0.000 1.129 128 I CB 2.013 40.107 38.000 0.157 0.000 1.288 128 I HN 0.320 nan 8.210 nan 0.000 0.444 129 I N 7.281 127.947 120.570 0.161 0.000 2.312 129 I HA 0.361 4.532 4.170 0.001 0.000 0.290 129 I C 0.106 176.397 176.117 0.289 0.000 1.008 129 I CA -0.076 61.327 61.300 0.171 0.000 1.226 129 I CB 0.790 38.901 38.000 0.185 0.000 1.371 129 I HN 0.597 nan 8.210 nan 0.000 0.468 130 R N 3.694 124.302 120.500 0.182 0.000 2.846 130 R HA 0.827 5.168 4.340 0.001 0.000 0.263 130 R C -1.003 175.291 176.300 -0.009 0.000 1.080 130 R CA -0.858 55.386 56.100 0.240 0.000 0.961 130 R CB 1.038 31.435 30.300 0.162 0.000 1.231 130 R HN 0.328 nan 8.270 nan 0.000 0.465 131 S N -0.985 114.730 115.700 0.025 0.000 2.509 131 S HA 0.311 4.781 4.470 0.001 0.000 0.297 131 S C -0.412 174.147 174.600 -0.068 0.000 1.118 131 S CA -0.665 57.491 58.200 -0.072 0.000 1.074 131 S CB 1.232 64.416 63.200 -0.026 0.000 1.038 131 S HN 0.686 nan 8.310 nan 0.000 0.498 132 E N 2.192 122.345 120.200 -0.079 0.000 2.451 132 E HA 0.244 4.594 4.350 0.001 0.000 0.194 132 E C -1.009 175.570 176.600 -0.035 0.000 1.027 132 E CA -0.029 56.325 56.400 -0.077 0.000 0.914 132 E CB 0.809 30.463 29.700 -0.076 0.000 1.054 132 E HN 0.376 nan 8.360 nan 0.000 0.461 133 V N 2.503 122.407 119.914 -0.017 0.000 2.380 133 V HA 0.251 4.371 4.120 0.001 0.000 0.286 133 V C -2.381 173.723 176.094 0.018 0.000 1.015 133 V CA -2.198 60.104 62.300 0.004 0.000 0.834 133 V CB 1.255 33.085 31.823 0.012 0.000 1.009 133 V HN 0.038 nan 8.190 nan 0.000 0.428 134 P HA 0.185 nan 4.420 nan 0.000 0.265 134 P C 1.136 178.457 177.300 0.034 0.000 1.187 134 P CA 1.585 64.702 63.100 0.027 0.000 0.766 134 P CB 0.632 32.343 31.700 0.019 0.000 0.820 135 G N 1.736 110.564 108.800 0.046 0.000 2.234 135 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 135 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 135 G C 0.084 175.022 174.900 0.063 0.000 0.987 135 G CA -0.076 45.052 45.100 0.047 0.000 0.625 135 G HN 0.514 nan 8.290 nan 0.000 0.532 136 I N -0.727 119.889 120.570 0.076 0.000 2.569 136 I HA 0.521 4.691 4.170 0.001 0.000 0.290 136 I C 0.629 176.832 176.117 0.144 0.000 1.088 136 I CA -1.057 60.300 61.300 0.095 0.000 1.047 136 I CB 1.701 39.734 38.000 0.055 0.000 1.237 136 I HN -0.019 nan 8.210 nan 0.000 0.421 137 F N 5.354 125.313 119.950 0.015 0.000 2.289 137 F HA 0.397 4.925 4.527 0.001 0.000 0.280 137 F C 0.479 176.288 175.800 0.016 0.000 1.045 137 F CA -0.015 57.993 58.000 0.014 0.000 1.236 137 F CB 0.693 39.704 39.000 0.018 0.000 1.116 137 F HN 0.460 nan 8.300 nan 0.000 0.550 138 C N 0.917 120.251 119.300 0.056 0.000 3.097 138 C HA 0.621 5.082 4.460 0.001 0.000 0.422 138 C C 0.361 175.396 174.990 0.074 0.000 0.999 138 C CA -0.504 58.491 59.018 -0.038 0.000 1.235 138 C CB -0.019 27.616 27.740 -0.176 0.000 1.615 138 C HN 0.661 nan 8.230 nan 0.000 0.553 139 A N 4.024 126.874 122.820 0.050 0.000 2.310 139 A HA 0.602 4.923 4.320 0.001 0.000 0.230 139 A C 1.462 179.080 177.584 0.057 0.000 1.294 139 A CA 1.470 53.543 52.037 0.060 0.000 0.898 139 A CB -1.055 17.974 19.000 0.048 0.000 0.917 139 A HN 2.850 nan 8.150 nan 0.000 0.491 140 G N -1.034 107.800 108.800 0.057 0.000 2.632 140 G HA2 0.262 4.223 3.960 0.001 0.000 0.224 140 G HA3 0.262 4.223 3.960 0.001 0.000 0.224 140 G C 0.319 175.256 174.900 0.062 0.000 1.341 140 G CA -0.333 44.801 45.100 0.058 0.000 0.880 140 G HN 1.736 nan 8.290 nan 0.000 0.566 141 A N -0.170 122.699 122.820 0.082 0.000 2.462 141 A HA 0.513 4.834 4.320 0.001 0.000 0.243 141 A C 0.439 178.081 177.584 0.096 0.000 1.076 141 A CA 1.092 53.204 52.037 0.125 0.000 0.773 141 A CB 0.254 19.363 19.000 0.183 0.000 1.010 141 A HN 1.323 nan 8.150 nan 0.000 0.493 142 D N 1.532 121.990 120.400 0.096 0.000 2.382 142 D HA 0.117 4.758 4.640 0.001 0.000 0.259 142 D C 0.847 177.160 176.300 0.022 0.000 1.224 142 D CA 0.158 54.187 54.000 0.048 0.000 0.894 142 D CB 0.316 41.136 40.800 0.034 0.000 1.127 142 D HN 0.441 nan 8.370 nan 0.000 0.487 143 L N 4.306 125.540 121.223 0.018 0.000 2.313 143 L HA -0.022 4.319 4.340 0.001 0.000 0.214 143 L C 2.019 178.882 176.870 -0.012 0.000 1.119 143 L CA 0.578 55.422 54.840 0.007 0.000 0.809 143 L CB -0.001 42.066 42.059 0.015 0.000 0.933 143 L HN 0.384 nan 8.230 nan 0.000 0.449 144 K N 0.131 120.523 120.400 -0.013 0.000 2.097 144 K HA -0.155 4.166 4.320 0.001 0.000 0.205 144 K C 1.816 178.388 176.600 -0.046 0.000 1.050 144 K CA 1.381 57.656 56.287 -0.021 0.000 0.938 144 K CB -0.014 32.480 32.500 -0.011 0.000 0.718 144 K HN 0.516 nan 8.250 nan 0.000 0.442 145 E N 0.158 120.316 120.200 -0.070 0.000 2.072 145 E HA -0.163 4.188 4.350 0.001 0.000 0.190 145 E C 2.127 178.631 176.600 -0.159 0.000 0.982 145 E CA 0.581 56.904 56.400 -0.130 0.000 0.803 145 E CB -0.070 29.515 29.700 -0.192 0.000 0.755 145 E HN 0.016 nan 8.360 nan 0.000 0.453 146 R N 1.436 121.855 120.500 -0.135 0.000 2.105 146 R HA -0.095 4.246 4.340 0.001 0.000 0.239 146 R C 2.006 178.262 176.300 -0.073 0.000 1.135 146 R CA 1.539 57.572 56.100 -0.112 0.000 0.967 146 R CB -0.723 29.550 30.300 -0.045 0.000 0.861 146 R HN 0.161 nan 8.270 nan 0.000 0.442 147 A N 0.232 123.020 122.820 -0.053 0.000 2.125 147 A HA -0.112 4.209 4.320 0.001 0.000 0.219 147 A C 1.392 178.951 177.584 -0.042 0.000 1.156 147 A CA 1.435 53.450 52.037 -0.036 0.000 0.671 147 A CB -0.238 18.747 19.000 -0.025 0.000 0.794 147 A HN 0.351 nan 8.150 nan 0.000 0.459 148 K N -1.047 119.316 120.400 -0.061 0.000 2.373 148 K HA 0.313 4.633 4.320 0.001 0.000 0.202 148 K C -0.273 176.285 176.600 -0.071 0.000 1.025 148 K CA -0.092 56.159 56.287 -0.059 0.000 1.115 148 K CB 0.349 32.812 32.500 -0.061 0.000 0.858 148 K HN 0.472 nan 8.250 nan 0.000 0.525 149 M N 1.528 121.078 119.600 -0.083 0.000 2.318 149 M HA 0.144 4.625 4.480 0.001 0.000 0.347 149 M C 0.278 176.551 176.300 -0.045 0.000 1.175 149 M CA -0.549 54.701 55.300 -0.084 0.000 1.075 149 M CB 1.681 34.206 32.600 -0.126 0.000 1.614 149 M HN -0.046 nan 8.290 nan 0.000 0.456 150 S N 0.576 116.258 115.700 -0.031 0.000 2.617 150 S HA 0.187 4.658 4.470 0.001 0.000 0.269 150 S C 1.153 175.750 174.600 -0.005 0.000 1.292 150 S CA -0.297 57.894 58.200 -0.015 0.000 1.010 150 S CB 1.182 64.376 63.200 -0.010 0.000 0.944 150 S HN 0.839 nan 8.310 nan 0.000 0.536 151 S N 1.409 117.110 115.700 0.001 0.000 2.387 151 S HA -0.206 4.265 4.470 0.001 0.000 0.230 151 S C 1.836 176.446 174.600 0.017 0.000 1.035 151 S CA 1.414 59.620 58.200 0.010 0.000 1.014 151 S CB -1.468 61.737 63.200 0.009 0.000 0.836 151 S HN 1.183 nan 8.310 nan 0.000 0.466 152 S N 0.902 116.610 115.700 0.014 0.000 2.555 152 S HA 0.090 4.561 4.470 0.001 0.000 0.230 152 S C 1.431 176.048 174.600 0.027 0.000 0.978 152 S CA 0.556 58.768 58.200 0.019 0.000 0.934 152 S CB -0.341 62.868 63.200 0.014 0.000 0.766 152 S HN 0.731 nan 8.310 nan 0.000 0.533 153 E N 0.512 120.727 120.200 0.026 0.000 2.244 153 E HA 0.095 4.446 4.350 0.001 0.000 0.196 153 E C 1.875 178.522 176.600 0.079 0.000 0.939 153 E CA 0.425 56.849 56.400 0.040 0.000 0.884 153 E CB -0.040 29.662 29.700 0.004 0.000 0.850 153 E HN 0.321 nan 8.360 nan 0.000 0.481 154 V N 1.454 121.405 119.914 0.062 0.000 2.231 154 V HA -0.291 3.829 4.120 0.001 0.000 0.248 154 V C 2.392 178.564 176.094 0.131 0.000 1.054 154 V CA 2.299 64.659 62.300 0.099 0.000 1.015 154 V CB -1.220 30.639 31.823 0.060 0.000 0.638 154 V HN 0.428 nan 8.190 nan 0.000 0.444 155 G N 0.597 109.447 108.800 0.083 0.000 2.553 155 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 155 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 155 G C -0.143 174.800 174.900 0.073 0.000 1.195 155 G CA 1.482 46.623 45.100 0.068 0.000 0.779 155 G HN 0.536 nan 8.290 nan 0.000 0.577 156 P HA -0.104 nan 4.420 nan 0.000 0.215 156 P C 1.591 178.943 177.300 0.086 0.000 1.153 156 P CA 0.760 63.902 63.100 0.069 0.000 0.853 156 P CB -0.125 31.619 31.700 0.074 0.000 0.788 157 F N 0.146 120.098 119.950 0.003 0.000 2.102 157 F HA -0.172 4.356 4.527 0.001 0.000 0.298 157 F C 1.990 177.792 175.800 0.004 0.000 1.105 157 F CA 1.343 59.345 58.000 0.003 0.000 1.239 157 F CB -0.854 38.147 39.000 0.003 0.000 0.991 157 F HN -0.316 nan 8.300 nan 0.000 0.474 158 V N -0.636 119.300 119.914 0.037 0.000 2.490 158 V HA -0.265 3.856 4.120 0.001 0.000 0.250 158 V C 2.386 178.415 176.094 -0.109 0.000 1.061 158 V CA 2.018 64.288 62.300 -0.051 0.000 1.064 158 V CB -0.882 30.973 31.823 0.053 0.000 0.670 158 V HN 0.337 nan 8.190 nan 0.000 0.461 159 S N -0.628 115.031 115.700 -0.068 0.000 2.423 159 S HA -0.168 4.303 4.470 0.001 0.000 0.231 159 S C 1.999 176.537 174.600 -0.103 0.000 1.014 159 S CA 1.240 59.403 58.200 -0.061 0.000 0.965 159 S CB -0.205 62.980 63.200 -0.025 0.000 0.785 159 S HN 0.457 nan 8.310 nan 0.000 0.495 160 K N 1.736 122.035 120.400 -0.168 0.000 2.097 160 K HA 0.143 4.463 4.320 0.001 0.000 0.205 160 K C 1.708 178.171 176.600 -0.227 0.000 1.050 160 K CA 0.993 57.164 56.287 -0.194 0.000 0.938 160 K CB -0.386 31.960 32.500 -0.256 0.000 0.718 160 K HN 0.313 nan 8.250 nan 0.000 0.442 161 I N -0.068 120.313 120.570 -0.316 0.000 2.163 161 I HA -0.274 3.897 4.170 0.001 0.000 0.240 161 I C 2.533 178.573 176.117 -0.128 0.000 1.081 161 I CA 1.204 62.357 61.300 -0.245 0.000 1.353 161 I CB -0.249 37.594 38.000 -0.260 0.000 1.054 161 I HN 0.196 nan 8.210 nan 0.000 0.407 162 R N 1.052 121.491 120.500 -0.101 0.000 2.117 162 R HA -0.222 4.119 4.340 0.001 0.000 0.243 162 R C 2.316 178.586 176.300 -0.050 0.000 1.143 162 R CA 1.700 57.766 56.100 -0.057 0.000 0.968 162 R CB -0.235 30.041 30.300 -0.041 0.000 0.863 162 R HN 0.396 nan 8.270 nan 0.000 0.444 163 A N 0.110 122.892 122.820 -0.062 0.000 1.845 163 A HA -0.125 4.196 4.320 0.001 0.000 0.215 163 A C 2.262 179.820 177.584 -0.043 0.000 1.195 163 A CA 1.732 53.740 52.037 -0.048 0.000 0.616 163 A CB -0.741 18.228 19.000 -0.052 0.000 0.832 163 A HN 0.216 nan 8.150 nan 0.000 0.443 164 V N 0.901 120.780 119.914 -0.057 0.000 2.332 164 V HA -0.269 3.852 4.120 0.001 0.000 0.248 164 V C 2.465 178.541 176.094 -0.030 0.000 1.055 164 V CA 1.801 64.074 62.300 -0.045 0.000 1.038 164 V CB -0.780 31.008 31.823 -0.059 0.000 0.651 164 V HN 0.517 nan 8.190 nan 0.000 0.450 165 I N 0.880 121.431 120.570 -0.032 0.000 2.163 165 I HA -0.255 3.916 4.170 0.001 0.000 0.243 165 I C 2.381 178.494 176.117 -0.007 0.000 1.085 165 I CA 2.214 63.506 61.300 -0.013 0.000 1.347 165 I CB -1.595 36.399 38.000 -0.010 0.000 1.044 165 I HN 0.439 nan 8.210 nan 0.000 0.408 166 N N 1.166 119.858 118.700 -0.013 0.000 2.223 166 N HA -0.186 4.555 4.740 0.001 0.000 0.185 166 N C 1.395 176.901 175.510 -0.007 0.000 1.016 166 N CA 1.362 54.406 53.050 -0.009 0.000 0.863 166 N CB -0.028 38.452 38.487 -0.012 0.000 0.983 166 N HN 0.212 nan 8.380 nan 0.000 0.429 167 D N 0.158 120.552 120.400 -0.011 0.000 2.097 167 D HA -0.096 4.545 4.640 0.001 0.000 0.195 167 D C 1.919 178.217 176.300 -0.002 0.000 0.989 167 D CA 0.805 54.801 54.000 -0.008 0.000 0.827 167 D CB -0.258 40.535 40.800 -0.011 0.000 0.966 167 D HN 0.392 nan 8.370 nan 0.000 0.456 168 I N 1.021 121.591 120.570 0.000 0.000 2.335 168 I HA -0.257 3.913 4.170 0.001 0.000 0.251 168 I C 2.316 178.441 176.117 0.013 0.000 1.129 168 I CA 0.919 62.224 61.300 0.010 0.000 1.402 168 I CB -0.164 37.845 38.000 0.016 0.000 1.069 168 I HN -0.067 nan 8.210 nan 0.000 0.424 169 A N 0.417 123.242 122.820 0.009 0.000 2.015 169 A HA -0.122 4.198 4.320 0.001 0.000 0.219 169 A C 1.719 179.305 177.584 0.004 0.000 1.163 169 A CA 1.351 53.393 52.037 0.009 0.000 0.646 169 A CB -0.367 18.636 19.000 0.005 0.000 0.806 169 A HN 0.413 nan 8.150 nan 0.000 0.448 170 N N -0.149 118.551 118.700 0.001 0.000 2.235 170 N HA 0.198 4.939 4.740 0.001 0.000 0.209 170 N C -0.320 175.189 175.510 -0.002 0.000 1.122 170 N CA -0.042 53.006 53.050 -0.002 0.000 0.845 170 N CB 0.094 38.578 38.487 -0.004 0.000 1.004 170 N HN 0.407 nan 8.380 nan 0.000 0.499 171 L N 1.710 122.935 121.223 0.003 0.000 2.540 171 L HA 0.021 4.362 4.340 0.001 0.000 0.276 171 L C -0.894 175.975 176.870 -0.001 0.000 1.212 171 L CA -0.991 53.851 54.840 0.004 0.000 0.893 171 L CB 0.489 42.554 42.059 0.011 0.000 1.138 171 L HN -0.096 nan 8.230 nan 0.000 0.491 172 P HA -0.165 nan 4.420 nan 0.000 0.214 172 P C 0.153 177.445 177.300 -0.014 0.000 1.163 172 P CA 0.986 64.081 63.100 -0.009 0.000 0.889 172 P CB -0.024 31.673 31.700 -0.005 0.000 0.790 173 V N -6.048 113.863 119.914 -0.004 0.000 3.134 173 V HA 0.483 4.604 4.120 0.001 0.000 0.313 173 V C -2.574 173.519 176.094 -0.001 0.000 1.069 173 V CA -2.847 59.451 62.300 -0.005 0.000 1.048 173 V CB -0.046 31.788 31.823 0.017 0.000 1.119 173 V HN -0.199 nan 8.190 nan 0.000 0.461 174 P HA 0.227 nan 4.420 nan 0.000 0.266 174 P C -0.364 176.990 177.300 0.090 0.000 1.195 174 P CA 0.490 63.592 63.100 0.003 0.000 0.768 174 P CB 0.288 31.941 31.700 -0.080 0.000 0.838 175 T N 0.681 115.288 114.554 0.089 0.000 2.887 175 T HA 0.799 5.150 4.350 0.001 0.000 0.288 175 T C -0.399 174.377 174.700 0.126 0.000 1.021 175 T CA -0.770 61.389 62.100 0.100 0.000 1.000 175 T CB 0.929 69.838 68.868 0.069 0.000 1.034 175 T HN 0.135 nan 8.240 nan 0.000 0.467 176 I N 1.370 122.012 120.570 0.119 0.000 2.534 176 I HA 0.572 4.743 4.170 0.001 0.000 0.288 176 I C -0.116 176.064 176.117 0.106 0.000 1.077 176 I CA -1.298 60.067 61.300 0.110 0.000 1.051 176 I CB 1.983 40.037 38.000 0.089 0.000 1.234 176 I HN 0.951 nan 8.210 nan 0.000 0.425 177 A N 4.717 127.588 122.820 0.085 0.000 2.301 177 A HA 0.820 5.141 4.320 0.001 0.000 0.298 177 A C 0.071 177.667 177.584 0.019 0.000 1.185 177 A CA -0.429 51.660 52.037 0.085 0.000 0.830 177 A CB 0.895 19.905 19.000 0.018 0.000 1.112 177 A HN 0.815 nan 8.150 nan 0.000 0.508 178 A N 3.671 126.542 122.820 0.086 0.000 2.690 178 A HA 0.566 4.887 4.320 0.001 0.000 0.342 178 A C -0.247 177.304 177.584 -0.055 0.000 1.410 178 A CA -0.336 51.746 52.037 0.075 0.000 0.958 178 A CB -0.537 18.613 19.000 0.250 0.000 1.153 178 A HN 0.715 nan 8.150 nan 0.000 0.497 179 I N 1.999 122.398 120.570 -0.284 0.000 2.294 179 I HA 0.144 4.315 4.170 0.001 0.000 0.295 179 I C -0.118 175.934 176.117 -0.109 0.000 1.098 179 I CA -0.011 61.030 61.300 -0.431 0.000 1.277 179 I CB 0.748 38.433 38.000 -0.525 0.000 1.434 179 I HN 0.482 nan 8.210 nan 0.000 0.498 180 D N 5.054 125.471 120.400 0.028 0.000 2.440 180 D HA 0.284 4.924 4.640 0.001 0.000 0.216 180 D C 0.616 176.962 176.300 0.078 0.000 1.150 180 D CA 0.225 54.263 54.000 0.064 0.000 0.832 180 D CB 1.395 42.254 40.800 0.098 0.000 0.992 180 D HN 0.728 nan 8.370 nan 0.000 0.502 181 G N 0.085 108.942 108.800 0.095 0.000 2.650 181 G HA2 0.337 4.297 3.960 0.001 0.000 0.310 181 G HA3 0.337 4.297 3.960 0.001 0.000 0.310 181 G C -1.552 173.414 174.900 0.110 0.000 1.270 181 G CA -0.720 44.444 45.100 0.107 0.000 0.810 181 G HN 0.059 nan 8.290 nan 0.000 0.493 182 L N 1.334 122.625 121.223 0.113 0.000 2.477 182 L HA 0.618 4.959 4.340 0.001 0.000 0.272 182 L C 0.529 177.499 176.870 0.166 0.000 1.157 182 L CA 0.070 54.972 54.840 0.103 0.000 0.889 182 L CB 0.461 42.567 42.059 0.078 0.000 1.158 182 L HN 0.857 nan 8.230 nan 0.000 0.473 183 A N 7.482 130.383 122.820 0.135 0.000 2.431 183 A HA 0.657 4.978 4.320 0.001 0.000 0.318 183 A C -1.002 176.650 177.584 0.113 0.000 1.330 183 A CA -0.510 51.641 52.037 0.190 0.000 0.804 183 A CB 0.095 19.161 19.000 0.110 0.000 1.135 183 A HN 0.669 nan 8.150 nan 0.000 0.483 184 L N 2.285 123.574 121.223 0.110 0.000 2.346 184 L HA 0.695 5.036 4.340 0.001 0.000 0.274 184 L C 1.337 178.251 176.870 0.073 0.000 1.007 184 L CA -0.134 54.751 54.840 0.074 0.000 0.818 184 L CB 1.747 43.843 42.059 0.061 0.000 1.284 184 L HN 1.020 nan 8.230 nan 0.000 0.424 185 G N 2.209 111.043 108.800 0.057 0.000 2.685 185 G HA2 -0.384 3.577 3.960 0.001 0.000 0.329 185 G HA3 -0.384 3.577 3.960 0.001 0.000 0.329 185 G C 1.002 175.937 174.900 0.059 0.000 1.271 185 G CA 0.647 45.779 45.100 0.052 0.000 1.003 185 G HN 0.998 nan 8.290 nan 0.000 0.549 186 G N 0.381 109.213 108.800 0.054 0.000 2.545 186 G HA2 0.040 4.000 3.960 0.001 0.000 0.222 186 G HA3 0.040 4.000 3.960 0.001 0.000 0.222 186 G C 1.921 176.865 174.900 0.072 0.000 1.126 186 G CA 2.335 47.464 45.100 0.048 0.000 0.754 186 G HN 1.783 nan 8.290 nan 0.000 0.583 187 G N 0.706 109.565 108.800 0.099 0.000 2.433 187 G HA2 -0.131 3.829 3.960 0.001 0.000 0.216 187 G HA3 -0.131 3.829 3.960 0.001 0.000 0.216 187 G C 1.723 176.775 174.900 0.253 0.000 1.186 187 G CA 1.071 46.281 45.100 0.184 0.000 0.779 187 G HN 0.450 nan 8.290 nan 0.000 0.543 188 L N 0.926 122.242 121.223 0.156 0.000 2.093 188 L HA 0.052 4.393 4.340 0.001 0.000 0.208 188 L C 2.589 179.507 176.870 0.080 0.000 1.085 188 L CA 1.943 56.841 54.840 0.097 0.000 0.755 188 L CB -0.685 41.404 42.059 0.049 0.000 0.904 188 L HN 0.407 nan 8.230 nan 0.000 0.435 189 E N -0.679 119.564 120.200 0.071 0.000 2.153 189 E HA -0.241 4.110 4.350 0.001 0.000 0.194 189 E C 2.107 178.745 176.600 0.064 0.000 0.988 189 E CA 1.253 57.683 56.400 0.050 0.000 0.811 189 E CB -0.342 29.379 29.700 0.034 0.000 0.746 189 E HN 0.443 nan 8.360 nan 0.000 0.466 190 L N 1.091 122.373 121.223 0.100 0.000 2.056 190 L HA -0.088 4.253 4.340 0.001 0.000 0.207 190 L C 2.232 179.190 176.870 0.146 0.000 1.078 190 L CA 1.937 56.846 54.840 0.115 0.000 0.749 190 L CB -0.528 41.614 42.059 0.138 0.000 0.901 190 L HN 0.019 nan 8.230 nan 0.000 0.433 191 A N -0.541 122.384 122.820 0.176 0.000 1.930 191 A HA -0.126 4.194 4.320 0.001 0.000 0.217 191 A C 2.239 179.852 177.584 0.047 0.000 1.175 191 A CA 1.783 53.879 52.037 0.097 0.000 0.627 191 A CB -0.900 18.084 19.000 -0.027 0.000 0.815 191 A HN 0.499 nan 8.150 nan 0.000 0.443 192 L N -0.843 120.403 121.223 0.038 0.000 2.275 192 L HA -0.151 4.189 4.340 0.001 0.000 0.215 192 L C 2.860 179.744 176.870 0.024 0.000 1.119 192 L CA 0.751 55.603 54.840 0.020 0.000 0.790 192 L CB -0.334 41.733 42.059 0.013 0.000 0.919 192 L HN 0.450 nan 8.230 nan 0.000 0.443 193 A N -1.283 121.559 122.820 0.036 0.000 2.067 193 A HA -0.043 4.277 4.320 0.001 0.000 0.217 193 A C 1.274 178.879 177.584 0.035 0.000 1.156 193 A CA 0.133 52.188 52.037 0.030 0.000 0.683 193 A CB -0.566 18.452 19.000 0.031 0.000 0.808 193 A HN 0.417 nan 8.150 nan 0.000 0.455 194 C N 0.695 120.025 119.300 0.049 0.000 2.656 194 C HA 0.170 4.631 4.460 0.001 0.000 0.391 194 C C 1.396 176.411 174.990 0.043 0.000 1.300 194 C CA -0.408 58.642 59.018 0.055 0.000 2.302 194 C CB 0.189 27.974 27.740 0.075 0.000 2.655 194 C HN 0.591 nan 8.230 nan 0.000 0.656 195 D N 0.479 120.907 120.400 0.048 0.000 2.183 195 D HA 0.070 4.711 4.640 0.001 0.000 0.203 195 D C 0.326 176.660 176.300 0.055 0.000 0.969 195 D CA 1.486 55.510 54.000 0.039 0.000 0.842 195 D CB 0.207 41.025 40.800 0.029 0.000 0.957 195 D HN 0.517 nan 8.370 nan 0.000 0.484 196 I N -0.269 120.349 120.570 0.081 0.000 2.802 196 I HA 0.342 4.512 4.170 0.001 0.000 0.298 196 I C -0.435 175.727 176.117 0.075 0.000 1.176 196 I CA -0.828 60.529 61.300 0.096 0.000 1.025 196 I CB 2.666 40.766 38.000 0.167 0.000 1.243 196 I HN -0.440 nan 8.210 nan 0.000 0.424 197 R N 3.125 123.660 120.500 0.057 0.000 2.599 197 R HA 0.784 5.125 4.340 0.001 0.000 0.295 197 R C -1.475 174.851 176.300 0.043 0.000 0.963 197 R CA -0.825 55.285 56.100 0.016 0.000 0.883 197 R CB 2.988 33.270 30.300 -0.030 0.000 1.171 197 R HN 0.391 nan 8.270 nan 0.000 0.450 198 V N 1.689 121.612 119.914 0.015 0.000 2.623 198 V HA 0.890 5.011 4.120 0.001 0.000 0.304 198 V C -1.445 174.633 176.094 -0.027 0.000 1.054 198 V CA -0.298 62.026 62.300 0.040 0.000 0.882 198 V CB 1.670 33.523 31.823 0.050 0.000 1.002 198 V HN 0.926 nan 8.190 nan 0.000 0.424 199 A N 5.214 128.021 122.820 -0.022 0.000 2.498 199 A HA 1.004 5.325 4.320 0.001 0.000 0.298 199 A C -0.066 177.509 177.584 -0.015 0.000 1.075 199 A CA -0.240 51.769 52.037 -0.047 0.000 0.714 199 A CB 1.819 20.772 19.000 -0.078 0.000 1.299 199 A HN 2.100 nan 8.150 nan 0.000 0.407 200 A N 0.546 123.360 122.820 -0.010 0.000 2.366 200 A HA 0.527 4.847 4.320 0.001 0.000 0.249 200 A C 1.281 178.865 177.584 -0.001 0.000 1.084 200 A CA 0.404 52.443 52.037 0.004 0.000 0.794 200 A CB -0.101 18.907 19.000 0.014 0.000 1.034 200 A HN 1.187 nan 8.150 nan 0.000 0.491 201 S N 0.563 116.265 115.700 0.004 0.000 2.383 201 S HA -0.166 4.305 4.470 0.001 0.000 0.229 201 S C 1.985 176.586 174.600 0.002 0.000 1.030 201 S CA 1.921 60.122 58.200 0.001 0.000 1.002 201 S CB -0.336 62.867 63.200 0.004 0.000 0.829 201 S HN 1.067 nan 8.310 nan 0.000 0.467 202 S N 1.244 116.947 115.700 0.006 0.000 2.603 202 S HA 0.447 4.918 4.470 0.001 0.000 0.220 202 S C 0.649 175.254 174.600 0.009 0.000 0.967 202 S CA 0.051 58.256 58.200 0.008 0.000 0.920 202 S CB -0.291 62.916 63.200 0.012 0.000 0.773 202 S HN 0.475 nan 8.310 nan 0.000 0.529 203 A N 2.314 125.136 122.820 0.004 0.000 2.425 203 A HA 0.488 4.809 4.320 0.001 0.000 0.249 203 A C 0.229 177.813 177.584 -0.000 0.000 1.084 203 A CA -0.287 51.751 52.037 0.002 0.000 0.781 203 A CB 0.299 19.288 19.000 -0.019 0.000 1.019 203 A HN 0.267 nan 8.150 nan 0.000 0.490 204 K N 2.792 123.198 120.400 0.010 0.000 2.274 204 K HA 0.578 4.899 4.320 0.001 0.000 0.262 204 K C -0.431 176.176 176.600 0.013 0.000 0.961 204 K CA -0.065 56.228 56.287 0.011 0.000 0.833 204 K CB 1.618 34.129 32.500 0.019 0.000 1.102 204 K HN 0.917 nan 8.250 nan 0.000 0.436 205 M N -0.948 118.654 119.600 0.003 0.000 2.593 205 M HA 0.844 5.325 4.480 0.001 0.000 0.290 205 M C -0.390 175.915 176.300 0.008 0.000 1.244 205 M CA -0.762 54.542 55.300 0.006 0.000 0.857 205 M CB 2.681 35.268 32.600 -0.022 0.000 1.738 205 M HN 0.585 nan 8.290 nan 0.000 0.461 206 G N 1.041 109.851 108.800 0.016 0.000 2.321 206 G HA2 0.412 4.372 3.960 0.001 0.000 0.298 206 G HA3 0.412 4.372 3.960 0.001 0.000 0.298 206 G C -2.443 172.470 174.900 0.021 0.000 1.385 206 G CA -1.166 43.942 45.100 0.013 0.000 0.856 206 G HN 0.818 nan 8.290 nan 0.000 0.584 207 L N 1.343 122.576 121.223 0.016 0.000 2.318 207 L HA 0.467 4.808 4.340 0.001 0.000 0.277 207 L C 0.977 177.863 176.870 0.026 0.000 1.008 207 L CA -0.953 53.900 54.840 0.022 0.000 0.846 207 L CB 1.738 43.804 42.059 0.012 0.000 1.220 207 L HN 0.695 nan 8.230 nan 0.000 0.423 208 V N -1.393 118.541 119.914 0.033 0.000 3.121 208 V HA 0.233 4.354 4.120 0.001 0.000 0.344 208 V C 1.230 177.349 176.094 0.041 0.000 1.390 208 V CA -0.106 62.216 62.300 0.037 0.000 1.177 208 V CB 0.255 32.099 31.823 0.034 0.000 1.163 208 V HN 0.627 nan 8.190 nan 0.000 0.484 209 E N 2.300 122.525 120.200 0.043 0.000 2.118 209 E HA -0.174 4.177 4.350 0.001 0.000 0.195 209 E C 2.386 179.015 176.600 0.048 0.000 0.992 209 E CA 2.331 58.758 56.400 0.045 0.000 0.804 209 E CB -0.556 29.171 29.700 0.046 0.000 0.741 209 E HN 0.914 nan 8.360 nan 0.000 0.458 210 T N -1.252 113.338 114.554 0.059 0.000 2.881 210 T HA -0.122 4.228 4.350 0.001 0.000 0.270 210 T C 1.665 176.395 174.700 0.049 0.000 1.068 210 T CA 1.014 63.153 62.100 0.064 0.000 1.131 210 T CB -0.105 68.820 68.868 0.096 0.000 0.871 210 T HN 0.020 nan 8.240 nan 0.000 0.479 211 K N 0.389 120.816 120.400 0.045 0.000 2.439 211 K HA 0.222 4.543 4.320 0.001 0.000 0.197 211 K C 1.313 177.931 176.600 0.030 0.000 1.041 211 K CA 0.516 56.825 56.287 0.035 0.000 0.970 211 K CB -0.112 32.408 32.500 0.034 0.000 0.773 211 K HN 0.411 nan 8.250 nan 0.000 0.479 212 L N -0.388 120.854 121.223 0.032 0.000 2.857 212 L HA 0.232 4.573 4.340 0.001 0.000 0.249 212 L C 0.449 177.335 176.870 0.027 0.000 1.172 212 L CA -0.095 54.762 54.840 0.028 0.000 0.980 212 L CB 0.459 42.536 42.059 0.031 0.000 1.299 212 L HN 0.086 nan 8.230 nan 0.000 0.535 213 A N 0.453 123.290 122.820 0.028 0.000 3.021 213 A HA -0.238 4.083 4.320 0.001 0.000 0.257 213 A C 0.513 178.115 177.584 0.030 0.000 1.277 213 A CA 1.640 53.693 52.037 0.025 0.000 1.012 213 A CB -2.342 16.670 19.000 0.019 0.000 1.147 213 A HN 0.561 nan 8.150 nan 0.000 0.861 214 I N -3.407 117.184 120.570 0.036 0.000 3.690 214 I HA 0.949 5.120 4.170 0.001 0.000 0.280 214 I C 0.183 176.328 176.117 0.047 0.000 1.145 214 I CA -1.153 60.171 61.300 0.039 0.000 1.144 214 I CB 1.636 39.660 38.000 0.040 0.000 1.378 214 I HN 0.584 nan 8.210 nan 0.000 0.478 215 I N -2.877 117.721 120.570 0.046 0.000 3.174 215 I HA 0.692 4.863 4.170 0.001 0.000 0.313 215 I C -2.874 173.267 176.117 0.041 0.000 1.155 215 I CA -2.543 58.787 61.300 0.049 0.000 0.977 215 I CB 1.693 39.723 38.000 0.051 0.000 1.248 215 I HN 0.236 nan 8.210 nan 0.000 0.453 216 P HA 0.189 nan 4.420 nan 0.000 0.264 216 P C 0.244 177.559 177.300 0.024 0.000 1.193 216 P CA 0.126 63.243 63.100 0.028 0.000 0.763 216 P CB 0.669 32.381 31.700 0.020 0.000 0.810 217 G N 2.041 110.854 108.800 0.023 0.000 3.969 217 G HA2 0.338 4.299 3.960 0.001 0.000 0.291 217 G HA3 0.338 4.299 3.960 0.001 0.000 0.291 217 G C 0.719 175.619 174.900 -0.001 0.000 1.016 217 G CA -0.166 44.943 45.100 0.014 0.000 0.819 217 G HN 0.619 nan 8.290 nan 0.000 0.493 218 G N -0.760 108.041 108.800 0.001 0.000 3.774 218 G HA2 0.451 4.412 3.960 0.001 0.000 0.287 218 G HA3 0.451 4.412 3.960 0.001 0.000 0.287 218 G C 1.024 175.923 174.900 -0.003 0.000 1.030 218 G CA 0.105 45.201 45.100 -0.008 0.000 0.824 218 G HN 1.245 nan 8.290 nan 0.000 0.518 219 G N -0.738 108.061 108.800 -0.001 0.000 2.195 219 G HA2 -0.162 3.799 3.960 0.001 0.000 0.224 219 G HA3 -0.162 3.799 3.960 0.001 0.000 0.224 219 G C 1.443 176.343 174.900 0.001 0.000 0.990 219 G CA 0.610 45.709 45.100 -0.001 0.000 0.639 219 G HN 1.045 nan 8.290 nan 0.000 0.514 220 G N 0.850 109.653 108.800 0.004 0.000 2.513 220 G HA2 -0.115 3.846 3.960 0.001 0.000 0.219 220 G HA3 -0.115 3.846 3.960 0.001 0.000 0.219 220 G C 2.034 176.930 174.900 -0.008 0.000 1.160 220 G CA 2.957 48.057 45.100 0.001 0.000 0.767 220 G HN 1.664 nan 8.290 nan 0.000 0.571 221 T N -2.110 112.441 114.554 -0.004 0.000 2.929 221 T HA -0.060 4.291 4.350 0.001 0.000 0.271 221 T C 2.151 176.843 174.700 -0.012 0.000 1.085 221 T CA 1.762 63.857 62.100 -0.009 0.000 1.125 221 T CB -0.069 68.802 68.868 0.005 0.000 0.874 221 T HN 0.264 nan 8.240 nan 0.000 0.494 222 Q N 0.864 120.659 119.800 -0.008 0.000 2.274 222 Q HA 0.260 4.601 4.340 0.001 0.000 0.198 222 Q C 2.698 178.691 176.000 -0.012 0.000 0.955 222 Q CA 0.808 56.606 55.803 -0.009 0.000 0.859 222 Q CB -0.229 28.506 28.738 -0.005 0.000 0.956 222 Q HN 0.570 nan 8.270 nan 0.000 0.516 223 R N 0.416 120.910 120.500 -0.010 0.000 2.090 223 R HA -0.031 4.309 4.340 0.001 0.000 0.228 223 R C 2.298 178.588 176.300 -0.016 0.000 1.110 223 R CA 0.572 56.666 56.100 -0.010 0.000 0.973 223 R CB -0.371 29.927 30.300 -0.004 0.000 0.869 223 R HN 0.082 nan 8.270 nan 0.000 0.440 224 L N 1.915 123.126 121.223 -0.021 0.000 2.012 224 L HA -0.082 4.259 4.340 0.001 0.000 0.210 224 L C -0.991 175.856 176.870 -0.039 0.000 1.073 224 L CA 2.008 56.829 54.840 -0.031 0.000 0.748 224 L CB -0.963 41.073 42.059 -0.039 0.000 0.891 224 L HN 0.011 nan 8.230 nan 0.000 0.431 225 P HA -0.094 nan 4.420 nan 0.000 0.219 225 P C 1.471 178.752 177.300 -0.032 0.000 1.150 225 P CA 1.358 64.431 63.100 -0.045 0.000 0.814 225 P CB -0.020 31.653 31.700 -0.045 0.000 0.787 226 R N -0.406 120.079 120.500 -0.025 0.000 2.075 226 R HA -0.021 4.320 4.340 0.001 0.000 0.232 226 R C 2.236 178.524 176.300 -0.020 0.000 1.126 226 R CA 1.624 57.713 56.100 -0.020 0.000 0.963 226 R CB -0.890 29.401 30.300 -0.015 0.000 0.858 226 R HN 0.146 nan 8.270 nan 0.000 0.435 227 A N 1.090 123.897 122.820 -0.022 0.000 1.898 227 A HA -0.039 4.282 4.320 0.001 0.000 0.214 227 A C 1.976 179.544 177.584 -0.027 0.000 1.183 227 A CA 1.153 53.177 52.037 -0.022 0.000 0.622 227 A CB -0.225 18.763 19.000 -0.020 0.000 0.824 227 A HN 0.461 nan 8.150 nan 0.000 0.444 228 I N -4.941 115.610 120.570 -0.032 0.000 4.082 228 I HA 0.551 4.722 4.170 0.001 0.000 0.337 228 I C 0.651 176.746 176.117 -0.036 0.000 1.352 228 I CA 0.235 61.515 61.300 -0.034 0.000 1.097 228 I CB 0.185 38.162 38.000 -0.038 0.000 1.048 228 I HN 0.440 nan 8.210 nan 0.000 0.393 229 G N 1.530 110.309 108.800 -0.035 0.000 2.675 229 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 229 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 229 G C -0.102 174.770 174.900 -0.046 0.000 1.215 229 G CA -0.049 45.030 45.100 -0.035 0.000 0.777 229 G HN 0.139 nan 8.290 nan 0.000 0.638 230 M N 0.609 120.184 119.600 -0.042 0.000 2.065 230 M HA -0.142 4.339 4.480 0.001 0.000 0.259 230 M C 2.925 179.178 176.300 -0.079 0.000 1.071 230 M CA 2.746 58.013 55.300 -0.055 0.000 1.109 230 M CB -0.623 31.957 32.600 -0.034 0.000 1.313 230 M HN 0.779 nan 8.290 nan 0.000 0.408 231 S N 0.575 116.241 115.700 -0.055 0.000 2.377 231 S HA -0.196 4.274 4.470 0.001 0.000 0.224 231 S C 1.740 176.289 174.600 -0.085 0.000 1.042 231 S CA 1.671 59.837 58.200 -0.056 0.000 1.086 231 S CB -0.523 62.662 63.200 -0.026 0.000 0.995 231 S HN 0.424 nan 8.310 nan 0.000 0.428 232 L N 0.868 122.052 121.223 -0.067 0.000 2.079 232 L HA -0.154 4.187 4.340 0.001 0.000 0.210 232 L C 2.770 179.580 176.870 -0.101 0.000 1.081 232 L CA 1.302 56.101 54.840 -0.068 0.000 0.752 232 L CB -0.624 41.406 42.059 -0.049 0.000 0.896 232 L HN 0.417 nan 8.230 nan 0.000 0.433 233 A N -0.051 122.700 122.820 -0.116 0.000 1.897 233 A HA -0.171 4.149 4.320 0.001 0.000 0.215 233 A C 2.330 179.764 177.584 -0.251 0.000 1.181 233 A CA 1.373 53.326 52.037 -0.140 0.000 0.620 233 A CB -0.251 18.683 19.000 -0.111 0.000 0.821 233 A HN 0.283 nan 8.150 nan 0.000 0.443 234 K N -0.410 119.780 120.400 -0.350 0.000 1.991 234 K HA -0.207 4.114 4.320 0.001 0.000 0.212 234 K C 2.145 178.240 176.600 -0.842 0.000 1.049 234 K CA 1.657 57.478 56.287 -0.776 0.000 0.932 234 K CB -0.231 31.844 32.500 -0.709 0.000 0.717 234 K HN 0.670 nan 8.250 nan 0.000 0.441 235 E N 1.179 121.148 120.200 -0.385 0.000 2.086 235 E HA -0.243 4.108 4.350 0.001 0.000 0.200 235 E C 2.009 178.546 176.600 -0.104 0.000 1.012 235 E CA 1.348 57.662 56.400 -0.143 0.000 0.812 235 E CB -0.093 29.580 29.700 -0.045 0.000 0.743 235 E HN 0.218 nan 8.360 nan 0.000 0.453 236 L N 0.586 121.735 121.223 -0.123 0.000 2.079 236 L HA -0.214 4.127 4.340 0.001 0.000 0.210 236 L C 2.482 179.319 176.870 -0.055 0.000 1.081 236 L CA 0.621 55.421 54.840 -0.068 0.000 0.752 236 L CB -0.392 41.629 42.059 -0.065 0.000 0.896 236 L HN 0.321 nan 8.230 nan 0.000 0.433 237 I N -0.889 119.603 120.570 -0.131 0.000 2.286 237 I HA -0.230 3.940 4.170 0.001 0.000 0.245 237 I C 2.499 178.681 176.117 0.109 0.000 1.104 237 I CA 1.641 62.908 61.300 -0.055 0.000 1.397 237 I CB -1.173 36.753 38.000 -0.123 0.000 1.072 237 I HN 0.192 nan 8.210 nan 0.000 0.417 238 F N 1.611 121.565 119.950 0.007 0.000 2.186 238 F HA -0.196 4.331 4.527 0.000 0.000 0.299 238 F C 2.747 178.551 175.800 0.007 0.000 1.090 238 F CA 1.153 59.157 58.000 0.006 0.000 1.307 238 F CB -0.218 38.785 39.000 0.005 0.000 1.019 238 F HN 0.164 nan 8.300 nan 0.000 0.489 239 S N 0.186 116.002 115.700 0.194 0.000 2.524 239 S HA 0.339 4.809 4.470 0.001 0.000 0.216 239 S C 1.270 175.915 174.600 0.074 0.000 0.987 239 S CA 0.229 58.495 58.200 0.111 0.000 0.909 239 S CB 0.210 63.458 63.200 0.080 0.000 0.781 239 S HN 0.390 nan 8.310 nan 0.000 0.521 240 A N 0.905 123.766 122.820 0.069 0.000 2.791 240 A HA -0.236 4.085 4.320 0.001 0.000 0.292 240 A C 0.446 178.051 177.584 0.034 0.000 1.487 240 A CA 1.031 53.097 52.037 0.048 0.000 0.760 240 A CB -2.466 16.565 19.000 0.052 0.000 1.031 240 A HN 0.748 nan 8.150 nan 0.000 0.503 241 R N -0.282 120.234 120.500 0.026 0.000 2.441 241 R HA 0.514 4.854 4.340 0.001 0.000 0.284 241 R C -0.246 176.062 176.300 0.013 0.000 1.070 241 R CA -0.109 56.002 56.100 0.019 0.000 1.047 241 R CB 0.725 31.034 30.300 0.015 0.000 1.016 241 R HN 0.315 nan 8.270 nan 0.000 0.477 242 V N 6.095 126.017 119.914 0.013 0.000 2.483 242 V HA 0.379 4.500 4.120 0.001 0.000 0.295 242 V C 0.144 176.242 176.094 0.006 0.000 1.035 242 V CA -0.625 61.682 62.300 0.012 0.000 0.896 242 V CB 1.593 33.426 31.823 0.016 0.000 0.986 242 V HN 0.665 nan 8.190 nan 0.000 0.447 243 L N 3.315 124.539 121.223 0.002 0.000 2.304 243 L HA 0.681 5.022 4.340 0.001 0.000 0.268 243 L C -0.559 176.309 176.870 -0.003 0.000 1.010 243 L CA -0.866 53.972 54.840 -0.003 0.000 0.813 243 L CB 2.134 44.187 42.059 -0.010 0.000 1.315 243 L HN 0.789 nan 8.230 nan 0.000 0.445 244 D N -0.786 119.611 120.400 -0.005 0.000 2.392 244 D HA 0.301 4.942 4.640 0.001 0.000 0.246 244 D C 0.983 177.276 176.300 -0.012 0.000 1.013 244 D CA -0.393 53.604 54.000 -0.005 0.000 0.993 244 D CB 1.239 42.039 40.800 -0.001 0.000 1.219 244 D HN 0.521 nan 8.370 nan 0.000 0.538 245 G N -0.022 108.771 108.800 -0.013 0.000 2.505 245 G HA2 -0.354 3.607 3.960 0.001 0.000 0.220 245 G HA3 -0.354 3.607 3.960 0.001 0.000 0.220 245 G C 1.252 176.143 174.900 -0.015 0.000 1.145 245 G CA 0.975 46.065 45.100 -0.017 0.000 0.761 245 G HN 0.520 nan 8.290 nan 0.000 0.571 246 K N 0.297 120.692 120.400 -0.010 0.000 2.032 246 K HA -0.111 4.210 4.320 0.001 0.000 0.209 246 K C 2.531 179.123 176.600 -0.013 0.000 1.048 246 K CA 1.602 57.883 56.287 -0.009 0.000 0.927 246 K CB -0.193 32.304 32.500 -0.005 0.000 0.712 246 K HN 0.437 nan 8.250 nan 0.000 0.441 247 E N 0.327 120.520 120.200 -0.012 0.000 2.106 247 E HA -0.164 4.187 4.350 0.001 0.000 0.192 247 E C 2.026 178.615 176.600 -0.020 0.000 0.984 247 E CA 0.962 57.353 56.400 -0.014 0.000 0.806 247 E CB -0.104 29.590 29.700 -0.011 0.000 0.750 247 E HN 0.329 nan 8.360 nan 0.000 0.458 248 A N 1.580 124.386 122.820 -0.023 0.000 1.972 248 A HA -0.215 4.106 4.320 0.001 0.000 0.219 248 A C 2.084 179.647 177.584 -0.034 0.000 1.169 248 A CA 1.652 53.671 52.037 -0.029 0.000 0.635 248 A CB -0.265 18.715 19.000 -0.034 0.000 0.810 248 A HN -0.006 nan 8.150 nan 0.000 0.446 249 K N 0.296 120.676 120.400 -0.032 0.000 2.155 249 K HA 0.119 4.439 4.320 0.001 0.000 0.203 249 K C 1.886 178.464 176.600 -0.037 0.000 1.052 249 K CA 1.463 57.726 56.287 -0.039 0.000 0.948 249 K CB -0.537 31.943 32.500 -0.033 0.000 0.728 249 K HN 0.294 nan 8.250 nan 0.000 0.448 250 A N 0.262 123.065 122.820 -0.028 0.000 1.930 250 A HA -0.066 4.255 4.320 0.001 0.000 0.217 250 A C 2.007 179.575 177.584 -0.027 0.000 1.175 250 A CA 1.695 53.717 52.037 -0.025 0.000 0.627 250 A CB -0.642 18.347 19.000 -0.018 0.000 0.815 250 A HN 0.265 nan 8.150 nan 0.000 0.443 251 V N -3.893 116.005 119.914 -0.028 0.000 3.649 251 V HA 0.510 4.631 4.120 0.001 0.000 0.275 251 V C 1.304 177.378 176.094 -0.034 0.000 1.281 251 V CA 0.760 63.043 62.300 -0.029 0.000 1.143 251 V CB -0.777 31.029 31.823 -0.029 0.000 0.892 251 V HN 1.493 nan 8.190 nan 0.000 0.441 252 G N 0.765 109.542 108.800 -0.039 0.000 2.136 252 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 252 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 252 G C 0.398 175.273 174.900 -0.042 0.000 0.989 252 G CA 0.504 45.577 45.100 -0.044 0.000 0.682 252 G HN 0.715 nan 8.290 nan 0.000 0.522 253 L N 0.616 121.815 121.223 -0.040 0.000 2.217 253 L HA 0.460 4.800 4.340 0.001 0.000 0.211 253 L C 1.394 178.239 176.870 -0.041 0.000 1.107 253 L CA 1.840 56.657 54.840 -0.038 0.000 0.783 253 L CB -0.035 42.001 42.059 -0.037 0.000 0.919 253 L HN 0.693 nan 8.230 nan 0.000 0.442 254 I N -5.917 114.624 120.570 -0.047 0.000 2.934 254 I HA 0.412 4.583 4.170 0.001 0.000 0.306 254 I C 0.537 176.607 176.117 -0.078 0.000 1.110 254 I CA -0.533 60.739 61.300 -0.047 0.000 1.019 254 I CB 1.858 39.834 38.000 -0.041 0.000 1.227 254 I HN -0.273 nan 8.210 nan 0.000 0.434 255 S N 0.574 116.217 115.700 -0.095 0.000 2.456 255 S HA 0.209 4.680 4.470 0.001 0.000 0.224 255 S C 0.181 174.431 174.600 -0.583 0.000 1.035 255 S CA 0.448 58.473 58.200 -0.292 0.000 0.940 255 S CB -0.241 62.814 63.200 -0.241 0.000 0.799 255 S HN 0.620 nan 8.310 nan 0.000 0.508 256 H N -0.117 118.943 119.070 -0.017 0.000 2.782 256 H HA 0.574 5.131 4.556 0.001 0.000 0.347 256 H C -1.311 174.002 175.328 -0.025 0.000 1.038 256 H CA -0.401 55.635 56.048 -0.020 0.000 1.255 256 H CB 1.732 31.480 29.762 -0.023 0.000 1.623 256 H HN 0.023 nan 8.280 nan 0.000 0.525 257 V N 5.530 125.484 119.914 0.068 0.000 2.628 257 V HA 0.712 4.833 4.120 0.001 0.000 0.306 257 V C -0.910 175.205 176.094 0.036 0.000 1.045 257 V CA -0.595 61.725 62.300 0.033 0.000 0.905 257 V CB 1.936 33.762 31.823 0.005 0.000 0.997 257 V HN 0.697 nan 8.190 nan 0.000 0.436 258 L N 2.175 123.412 121.223 0.023 0.000 2.775 258 L HA 0.664 5.005 4.340 0.001 0.000 0.263 258 L C -0.645 176.232 176.870 0.012 0.000 1.017 258 L CA -0.872 53.978 54.840 0.017 0.000 0.891 258 L CB 1.919 43.987 42.059 0.015 0.000 1.482 258 L HN 0.641 nan 8.230 nan 0.000 0.410 259 E N 1.527 121.733 120.200 0.010 0.000 2.480 259 E HA 0.000 4.351 4.350 0.001 0.000 0.258 259 E C -0.560 176.047 176.600 0.012 0.000 0.984 259 E CA -0.087 56.319 56.400 0.009 0.000 0.930 259 E CB 0.708 30.412 29.700 0.007 0.000 0.936 259 E HN 0.559 nan 8.360 nan 0.000 0.466 260 Q N 3.533 123.341 119.800 0.014 0.000 2.311 260 Q HA 0.006 4.347 4.340 0.001 0.000 0.272 260 Q C -0.778 175.233 176.000 0.018 0.000 1.012 260 Q CA -0.026 55.788 55.803 0.019 0.000 0.891 260 Q CB 0.458 29.209 28.738 0.020 0.000 1.201 260 Q HN 0.534 nan 8.270 nan 0.000 0.391 261 N N 1.291 120.004 118.700 0.022 0.000 2.405 261 N HA 0.034 4.775 4.740 0.001 0.000 0.269 261 N C 0.270 175.793 175.510 0.021 0.000 1.249 261 N CA 0.081 53.143 53.050 0.020 0.000 0.974 261 N CB 0.173 38.673 38.487 0.021 0.000 1.204 261 N HN 0.723 nan 8.380 nan 0.000 0.565 262 Q N -1.633 118.178 119.800 0.018 0.000 2.436 262 Q HA -0.018 4.323 4.340 0.001 0.000 0.209 262 Q C 0.288 176.300 176.000 0.020 0.000 0.965 262 Q CA 0.978 56.791 55.803 0.017 0.000 0.910 262 Q CB -0.096 28.650 28.738 0.013 0.000 0.980 262 Q HN 0.569 nan 8.270 nan 0.000 0.491 263 E N 0.652 120.867 120.200 0.026 0.000 2.371 263 E HA 0.025 4.376 4.350 0.001 0.000 0.194 263 E C 0.960 177.580 176.600 0.033 0.000 1.012 263 E CA 0.811 57.228 56.400 0.029 0.000 0.860 263 E CB 0.434 30.157 29.700 0.038 0.000 0.811 263 E HN 0.639 nan 8.360 nan 0.000 0.502 264 G N 3.070 111.891 108.800 0.036 0.000 2.147 264 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 264 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 264 G C 0.030 174.963 174.900 0.056 0.000 1.005 264 G CA 0.578 45.702 45.100 0.039 0.000 0.713 264 G HN 0.359 nan 8.290 nan 0.000 0.515 265 D N -1.418 119.026 120.400 0.074 0.000 2.819 265 D HA 0.568 5.209 4.640 0.001 0.000 0.326 265 D C 1.391 177.771 176.300 0.133 0.000 1.408 265 D CA 0.754 54.828 54.000 0.123 0.000 0.811 265 D CB 0.034 40.926 40.800 0.154 0.000 1.148 265 D HN 0.543 nan 8.370 nan 0.000 0.457 266 A N 1.197 124.065 122.820 0.080 0.000 1.851 266 A HA 0.038 4.359 4.320 0.001 0.000 0.216 266 A C 2.401 180.012 177.584 0.044 0.000 1.195 266 A CA 2.267 54.333 52.037 0.049 0.000 0.622 266 A CB -0.930 18.088 19.000 0.030 0.000 0.831 266 A HN 0.431 nan 8.150 nan 0.000 0.444 267 A N -1.517 121.336 122.820 0.055 0.000 1.917 267 A HA -0.186 4.135 4.320 0.001 0.000 0.219 267 A C 2.165 179.787 177.584 0.065 0.000 1.182 267 A CA 2.003 54.065 52.037 0.041 0.000 0.633 267 A CB -0.945 18.074 19.000 0.032 0.000 0.819 267 A HN 0.836 nan 8.150 nan 0.000 0.448 268 Y N 0.842 121.143 120.300 0.003 0.000 2.097 268 Y HA -0.252 4.298 4.550 0.001 0.000 0.282 268 Y C 2.499 178.389 175.900 -0.018 0.000 1.152 268 Y CA 2.144 60.248 58.100 0.007 0.000 1.136 268 Y CB -0.316 38.159 38.460 0.025 0.000 0.975 268 Y HN 0.218 nan 8.280 nan 0.000 0.498 269 R N 0.489 120.882 120.500 -0.178 0.000 2.094 269 R HA -0.202 4.139 4.340 0.001 0.000 0.239 269 R C 2.205 178.355 176.300 -0.250 0.000 1.137 269 R CA 1.811 57.752 56.100 -0.265 0.000 0.943 269 R CB -0.868 29.378 30.300 -0.090 0.000 0.850 269 R HN 0.248 nan 8.270 nan 0.000 0.433 270 K N 1.164 121.466 120.400 -0.163 0.000 2.063 270 K HA -0.081 4.240 4.320 0.001 0.000 0.208 270 K C 1.951 178.411 176.600 -0.233 0.000 1.048 270 K CA 1.784 57.966 56.287 -0.176 0.000 0.928 270 K CB -0.564 31.860 32.500 -0.127 0.000 0.713 270 K HN 0.156 nan 8.250 nan 0.000 0.442 271 A N 0.884 123.579 122.820 -0.208 0.000 1.873 271 A HA -0.173 4.148 4.320 0.001 0.000 0.218 271 A C 2.310 179.731 177.584 -0.272 0.000 1.193 271 A CA 1.979 53.897 52.037 -0.199 0.000 0.629 271 A CB -0.913 18.025 19.000 -0.103 0.000 0.826 271 A HN 0.351 nan 8.150 nan 0.000 0.447 272 L N -0.783 120.225 121.223 -0.358 0.000 2.043 272 L HA -0.257 4.084 4.340 0.001 0.000 0.212 272 L C 2.438 179.146 176.870 -0.271 0.000 1.075 272 L CA 2.026 56.666 54.840 -0.333 0.000 0.752 272 L CB -0.638 41.171 42.059 -0.417 0.000 0.891 272 L HN 0.557 nan 8.230 nan 0.000 0.432 273 D N -0.265 119.979 120.400 -0.259 0.000 2.144 273 D HA -0.218 4.423 4.640 0.001 0.000 0.199 273 D C 2.042 178.171 176.300 -0.284 0.000 0.984 273 D CA 0.760 54.625 54.000 -0.226 0.000 0.834 273 D CB 0.141 40.826 40.800 -0.192 0.000 0.955 273 D HN 0.112 nan 8.370 nan 0.000 0.465 274 L N 0.055 121.064 121.223 -0.358 0.000 2.131 274 L HA 0.208 4.548 4.340 0.001 0.000 0.206 274 L C 2.095 178.474 176.870 -0.818 0.000 1.087 274 L CA 1.648 56.188 54.840 -0.500 0.000 0.767 274 L CB -0.865 40.919 42.059 -0.458 0.000 0.917 274 L HN 0.079 nan 8.230 nan 0.000 0.441 275 A N -0.310 122.150 122.820 -0.601 0.000 1.877 275 A HA -0.217 4.104 4.320 0.001 0.000 0.216 275 A C 2.408 179.749 177.584 -0.404 0.000 1.186 275 A CA 1.675 53.381 52.037 -0.552 0.000 0.620 275 A CB -0.577 18.287 19.000 -0.227 0.000 0.822 275 A HN 0.452 nan 8.150 nan 0.000 0.443 276 R N -0.154 120.183 120.500 -0.271 0.000 2.154 276 R HA -0.187 4.154 4.340 0.001 0.000 0.248 276 R C 1.787 178.013 176.300 -0.123 0.000 1.155 276 R CA 1.678 57.688 56.100 -0.150 0.000 0.979 276 R CB -0.365 29.859 30.300 -0.127 0.000 0.869 276 R HN 0.692 nan 8.270 nan 0.000 0.452 277 E N -0.669 119.395 120.200 -0.227 0.000 2.472 277 E HA -0.134 4.217 4.350 0.001 0.000 0.200 277 E C 1.274 177.968 176.600 0.157 0.000 1.046 277 E CA 0.694 57.039 56.400 -0.091 0.000 0.871 277 E CB 0.061 29.675 29.700 -0.143 0.000 0.806 277 E HN 0.476 nan 8.360 nan 0.000 0.533 278 F N -0.538 119.414 119.950 0.003 0.000 2.505 278 F HA -0.027 4.501 4.527 0.001 0.000 0.289 278 F C 1.739 177.553 175.800 0.024 0.000 1.101 278 F CA -0.658 57.349 58.000 0.012 0.000 1.446 278 F CB 0.173 39.176 39.000 0.005 0.000 1.123 278 F HN -0.000 nan 8.300 nan 0.000 0.564 279 L N 1.198 122.540 121.223 0.197 0.000 2.064 279 L HA -0.190 4.151 4.340 0.001 0.000 0.216 279 L C -0.593 176.356 176.870 0.131 0.000 1.077 279 L CA 2.118 57.036 54.840 0.130 0.000 0.766 279 L CB -2.565 39.538 42.059 0.073 0.000 0.890 279 L HN 0.002 nan 8.230 nan 0.000 0.435 280 P HA -0.098 nan 4.420 nan 0.000 0.225 280 P C 0.357 177.797 177.300 0.233 0.000 1.148 280 P CA 0.617 63.802 63.100 0.142 0.000 0.779 280 P CB 0.109 31.874 31.700 0.108 0.000 0.780 281 Q N -0.446 119.473 119.800 0.198 0.000 2.306 281 Q HA 0.480 4.821 4.340 0.001 0.000 0.241 281 Q C 0.862 176.900 176.000 0.063 0.000 0.948 281 Q CA -0.153 55.748 55.803 0.163 0.000 0.886 281 Q CB -0.141 28.634 28.738 0.063 0.000 1.227 281 Q HN -0.012 nan 8.270 nan 0.000 0.457 282 G N 2.382 111.010 108.800 -0.286 0.000 2.255 282 G HA2 0.077 4.038 3.960 0.001 0.000 0.267 282 G HA3 0.077 4.038 3.960 0.001 0.000 0.267 282 G C -1.753 173.013 174.900 -0.223 0.000 1.177 282 G CA -0.822 43.943 45.100 -0.558 0.000 1.027 282 G HN 0.497 nan 8.290 nan 0.000 0.437 283 P HA -0.167 nan 4.420 nan 0.000 0.216 283 P C 2.112 179.364 177.300 -0.081 0.000 1.154 283 P CA 0.607 63.675 63.100 -0.055 0.000 0.865 283 P CB 0.221 31.916 31.700 -0.008 0.000 0.789 284 V N 0.102 119.951 119.914 -0.108 0.000 2.261 284 V HA -0.277 3.844 4.120 0.001 0.000 0.246 284 V C 2.484 178.505 176.094 -0.122 0.000 1.047 284 V CA 2.314 64.552 62.300 -0.104 0.000 1.015 284 V CB -1.800 29.953 31.823 -0.116 0.000 0.642 284 V HN 0.111 nan 8.190 nan 0.000 0.446 285 A N -0.230 122.490 122.820 -0.168 0.000 1.892 285 A HA -0.276 4.044 4.320 0.001 0.000 0.218 285 A C 2.250 179.761 177.584 -0.122 0.000 1.188 285 A CA 2.402 54.341 52.037 -0.163 0.000 0.631 285 A CB -0.552 18.324 19.000 -0.207 0.000 0.822 285 A HN 0.425 nan 8.150 nan 0.000 0.447 286 M N -0.918 118.611 119.600 -0.119 0.000 2.108 286 M HA -0.154 4.327 4.480 0.001 0.000 0.261 286 M C 2.251 178.496 176.300 -0.092 0.000 1.066 286 M CA 1.710 56.944 55.300 -0.110 0.000 1.107 286 M CB -1.174 31.365 32.600 -0.102 0.000 1.356 286 M HN 0.429 nan 8.290 nan 0.000 0.406 287 R N -0.011 120.444 120.500 -0.074 0.000 2.073 287 R HA -0.110 4.230 4.340 0.001 0.000 0.234 287 R C 2.217 178.486 176.300 -0.052 0.000 1.134 287 R CA 1.768 57.834 56.100 -0.056 0.000 0.952 287 R CB -0.656 29.618 30.300 -0.044 0.000 0.850 287 R HN 0.452 nan 8.270 nan 0.000 0.433 288 V N -2.050 117.830 119.914 -0.056 0.000 2.809 288 V HA 0.056 4.177 4.120 0.001 0.000 0.256 288 V C 2.055 178.126 176.094 -0.038 0.000 1.080 288 V CA 1.490 63.764 62.300 -0.044 0.000 1.102 288 V CB -0.470 31.325 31.823 -0.047 0.000 0.705 288 V HN 0.255 nan 8.190 nan 0.000 0.475 289 A N 0.820 123.609 122.820 -0.052 0.000 1.930 289 A HA -0.139 4.181 4.320 0.001 0.000 0.217 289 A C 2.370 179.926 177.584 -0.048 0.000 1.175 289 A CA 1.979 53.989 52.037 -0.046 0.000 0.627 289 A CB -0.527 18.433 19.000 -0.066 0.000 0.815 289 A HN 0.615 nan 8.150 nan 0.000 0.443 290 K N -0.132 120.234 120.400 -0.057 0.000 2.026 290 K HA -0.064 4.257 4.320 0.001 0.000 0.208 290 K C 1.872 178.452 176.600 -0.034 0.000 1.048 290 K CA 1.346 57.602 56.287 -0.051 0.000 0.929 290 K CB -0.335 32.133 32.500 -0.053 0.000 0.713 290 K HN 0.457 nan 8.250 nan 0.000 0.439 291 L N 0.560 121.766 121.223 -0.029 0.000 2.012 291 L HA -0.195 4.146 4.340 0.001 0.000 0.210 291 L C 2.683 179.543 176.870 -0.016 0.000 1.073 291 L CA 1.389 56.217 54.840 -0.020 0.000 0.748 291 L CB -0.706 41.343 42.059 -0.018 0.000 0.891 291 L HN 0.332 nan 8.230 nan 0.000 0.431 292 A N 0.149 122.961 122.820 -0.014 0.000 1.940 292 A HA -0.193 4.128 4.320 0.001 0.000 0.219 292 A C 2.132 179.709 177.584 -0.012 0.000 1.176 292 A CA 1.531 53.563 52.037 -0.008 0.000 0.631 292 A CB -0.449 18.550 19.000 -0.001 0.000 0.814 292 A HN 0.302 nan 8.150 nan 0.000 0.446 293 I N 0.102 120.661 120.570 -0.018 0.000 2.141 293 I HA -0.141 4.030 4.170 0.001 0.000 0.236 293 I C 2.019 178.126 176.117 -0.016 0.000 1.071 293 I CA 1.276 62.565 61.300 -0.019 0.000 1.345 293 I CB -1.945 36.040 38.000 -0.026 0.000 1.066 293 I HN 0.246 nan 8.210 nan 0.000 0.406 294 N N 1.090 119.779 118.700 -0.017 0.000 2.094 294 N HA -0.209 4.532 4.740 0.001 0.000 0.191 294 N C 1.892 177.395 175.510 -0.011 0.000 1.023 294 N CA 1.371 54.413 53.050 -0.014 0.000 0.857 294 N CB -0.301 38.178 38.487 -0.013 0.000 1.013 294 N HN 0.495 nan 8.380 nan 0.000 0.426 295 Q N -0.787 119.007 119.800 -0.011 0.000 2.137 295 Q HA 0.096 4.437 4.340 0.001 0.000 0.198 295 Q C 2.166 178.161 176.000 -0.008 0.000 0.960 295 Q CA 1.119 56.917 55.803 -0.009 0.000 0.847 295 Q CB -0.187 28.546 28.738 -0.008 0.000 0.915 295 Q HN 0.393 nan 8.270 nan 0.000 0.448 296 G N 0.749 109.544 108.800 -0.009 0.000 2.422 296 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 296 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 296 G C 1.414 176.308 174.900 -0.010 0.000 1.146 296 G CA 0.483 45.577 45.100 -0.009 0.000 0.769 296 G HN 0.133 nan 8.290 nan 0.000 0.547 297 M N 0.618 120.212 119.600 -0.010 0.000 2.229 297 M HA 0.023 4.504 4.480 0.001 0.000 0.264 297 M C 1.674 177.969 176.300 -0.009 0.000 1.063 297 M CA 0.879 56.173 55.300 -0.010 0.000 1.114 297 M CB -0.489 32.105 32.600 -0.011 0.000 1.387 297 M HN 0.126 nan 8.290 nan 0.000 0.420 298 E N 0.860 121.055 120.200 -0.008 0.000 2.445 298 E HA 0.119 4.469 4.350 0.001 0.000 0.189 298 E C 0.525 177.121 176.600 -0.006 0.000 1.069 298 E CA 0.044 56.440 56.400 -0.007 0.000 0.871 298 E CB -0.332 29.364 29.700 -0.006 0.000 0.991 298 E HN 0.399 nan 8.360 nan 0.000 0.481 299 V N -2.465 117.445 119.914 -0.007 0.000 3.165 299 V HA 0.371 4.492 4.120 0.001 0.000 0.309 299 V C -0.262 175.828 176.094 -0.007 0.000 1.267 299 V CA -1.419 60.877 62.300 -0.006 0.000 1.067 299 V CB 1.725 33.545 31.823 -0.006 0.000 1.082 299 V HN -0.005 nan 8.190 nan 0.000 0.451 300 D N 0.462 120.858 120.400 -0.006 0.000 2.368 300 D HA 0.028 4.668 4.640 0.001 0.000 0.240 300 D C 1.082 177.377 176.300 -0.008 0.000 1.169 300 D CA -0.294 53.701 54.000 -0.007 0.000 0.906 300 D CB 1.583 42.379 40.800 -0.007 0.000 1.187 300 D HN 0.608 nan 8.370 nan 0.000 0.435 301 L N 2.581 123.798 121.223 -0.009 0.000 2.042 301 L HA -0.215 4.126 4.340 0.001 0.000 0.210 301 L C 2.151 179.014 176.870 -0.012 0.000 1.076 301 L CA 1.487 56.320 54.840 -0.011 0.000 0.749 301 L CB -0.597 41.455 42.059 -0.011 0.000 0.893 301 L HN 0.475 nan 8.230 nan 0.000 0.432 302 V N -0.751 119.157 119.914 -0.011 0.000 2.295 302 V HA -0.316 3.805 4.120 0.001 0.000 0.246 302 V C 2.454 178.541 176.094 -0.011 0.000 1.049 302 V CA 2.295 64.588 62.300 -0.012 0.000 1.024 302 V CB -1.231 30.586 31.823 -0.011 0.000 0.648 302 V HN 0.547 nan 8.190 nan 0.000 0.447 303 T N 0.309 114.858 114.554 -0.009 0.000 2.788 303 T HA -0.094 4.256 4.350 0.001 0.000 0.268 303 T C 1.926 176.621 174.700 -0.008 0.000 1.044 303 T CA 1.400 63.495 62.100 -0.008 0.000 1.139 303 T CB -0.633 68.231 68.868 -0.007 0.000 0.867 303 T HN 0.631 nan 8.240 nan 0.000 0.454 304 G N 1.648 110.442 108.800 -0.009 0.000 2.440 304 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 304 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 304 G C 1.456 176.350 174.900 -0.011 0.000 1.154 304 G CA 0.518 45.612 45.100 -0.010 0.000 0.767 304 G HN 0.457 nan 8.290 nan 0.000 0.552 305 L N 0.562 121.776 121.223 -0.014 0.000 2.131 305 L HA -0.059 4.282 4.340 0.001 0.000 0.210 305 L C 3.352 180.212 176.870 -0.017 0.000 1.092 305 L CA 0.937 55.766 54.840 -0.019 0.000 0.759 305 L CB -0.364 41.681 42.059 -0.024 0.000 0.903 305 L HN 0.323 nan 8.230 nan 0.000 0.435 306 A N 0.267 123.079 122.820 -0.012 0.000 1.897 306 A HA -0.103 4.217 4.320 0.001 0.000 0.215 306 A C 2.198 179.781 177.584 -0.002 0.000 1.181 306 A CA 1.124 53.156 52.037 -0.008 0.000 0.620 306 A CB -0.497 18.499 19.000 -0.007 0.000 0.821 306 A HN 0.328 nan 8.150 nan 0.000 0.443 307 I N -0.429 120.140 120.570 -0.002 0.000 2.286 307 I HA -0.247 3.924 4.170 0.001 0.000 0.248 307 I C 2.517 178.640 176.117 0.010 0.000 1.115 307 I CA 1.710 63.012 61.300 0.002 0.000 1.392 307 I CB -0.273 37.726 38.000 -0.002 0.000 1.065 307 I HN 0.547 nan 8.210 nan 0.000 0.418 308 E N 1.246 121.450 120.200 0.007 0.000 2.077 308 E HA -0.299 4.052 4.350 0.001 0.000 0.193 308 E C 2.111 178.735 176.600 0.041 0.000 0.989 308 E CA 1.429 57.839 56.400 0.018 0.000 0.800 308 E CB -0.002 29.696 29.700 -0.002 0.000 0.746 308 E HN 0.491 nan 8.360 nan 0.000 0.452 309 E N -0.147 120.063 120.200 0.017 0.000 2.072 309 E HA -0.187 4.164 4.350 0.001 0.000 0.191 309 E C 1.917 178.558 176.600 0.068 0.000 0.985 309 E CA 0.996 57.413 56.400 0.027 0.000 0.801 309 E CB -0.144 29.553 29.700 -0.005 0.000 0.750 309 E HN 0.336 nan 8.360 nan 0.000 0.452 310 A N 0.301 123.146 122.820 0.041 0.000 1.930 310 A HA -0.160 4.161 4.320 0.001 0.000 0.217 310 A C 2.411 180.019 177.584 0.041 0.000 1.175 310 A CA 1.286 53.344 52.037 0.035 0.000 0.627 310 A CB -0.742 18.268 19.000 0.017 0.000 0.815 310 A HN 0.511 nan 8.150 nan 0.000 0.443 311 C N -2.581 116.746 119.300 0.046 0.000 2.466 311 C HA -0.021 4.440 4.460 0.001 0.000 0.278 311 C C 2.444 177.462 174.990 0.047 0.000 1.288 311 C CA 0.905 59.942 59.018 0.031 0.000 1.722 311 C CB -1.493 26.261 27.740 0.024 0.000 2.017 311 C HN 0.723 nan 8.230 nan 0.000 0.488 312 Y N 2.264 122.544 120.300 -0.033 0.000 2.145 312 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 312 Y C 2.537 178.417 175.900 -0.033 0.000 1.145 312 Y CA 1.669 59.747 58.100 -0.036 0.000 1.148 312 Y CB -0.634 37.806 38.460 -0.033 0.000 0.981 312 Y HN 0.241 nan 8.280 nan 0.000 0.507 313 A N 0.206 123.121 122.820 0.159 0.000 1.940 313 A HA -0.375 3.946 4.320 0.001 0.000 0.221 313 A C 2.046 179.613 177.584 -0.028 0.000 1.190 313 A CA 2.413 54.494 52.037 0.074 0.000 0.647 313 A CB -0.903 18.135 19.000 0.063 0.000 0.821 313 A HN 0.722 nan 8.150 nan 0.000 0.457 314 Q N -1.135 118.637 119.800 -0.047 0.000 2.291 314 Q HA -0.102 4.239 4.340 0.001 0.000 0.205 314 Q C 2.144 178.073 176.000 -0.119 0.000 0.970 314 Q CA 1.655 57.417 55.803 -0.068 0.000 0.876 314 Q CB -0.280 28.426 28.738 -0.054 0.000 0.935 314 Q HN 0.947 nan 8.270 nan 0.000 0.455 315 T N -2.105 112.326 114.554 -0.205 0.000 3.054 315 T HA 0.061 4.412 4.350 0.001 0.000 0.259 315 T C 1.812 176.366 174.700 -0.243 0.000 1.092 315 T CA 0.086 62.032 62.100 -0.257 0.000 1.121 315 T CB -0.137 68.503 68.868 -0.379 0.000 0.912 315 T HN 0.127 nan 8.240 nan 0.000 0.489 316 I N 2.478 122.903 120.570 -0.240 0.000 2.118 316 I HA -0.049 4.121 4.170 0.001 0.000 0.241 316 I C -0.541 175.527 176.117 -0.082 0.000 1.070 316 I CA 1.212 62.423 61.300 -0.149 0.000 1.327 316 I CB -1.286 36.675 38.000 -0.065 0.000 1.034 316 I HN 0.253 nan 8.210 nan 0.000 0.405 317 P HA 0.039 nan 4.420 nan 0.000 0.249 317 P C -0.075 177.201 177.300 -0.040 0.000 1.593 317 P CA 0.421 63.498 63.100 -0.039 0.000 0.896 317 P CB -0.753 30.930 31.700 -0.027 0.000 1.581 318 T N -3.642 110.878 114.554 -0.057 0.000 2.943 318 T HA 0.363 4.714 4.350 0.001 0.000 0.284 318 T C 1.170 175.856 174.700 -0.023 0.000 1.015 318 T CA -0.764 61.307 62.100 -0.048 0.000 1.042 318 T CB 2.108 70.929 68.868 -0.079 0.000 1.055 318 T HN -0.160 nan 8.240 nan 0.000 0.500 319 K N 0.248 120.646 120.400 -0.003 0.000 2.155 319 K HA -0.068 4.252 4.320 0.001 0.000 0.203 319 K C 1.495 178.129 176.600 0.055 0.000 1.052 319 K CA 1.103 57.405 56.287 0.024 0.000 0.948 319 K CB -0.056 32.462 32.500 0.031 0.000 0.728 319 K HN 0.582 nan 8.250 nan 0.000 0.448 320 D N 0.643 121.073 120.400 0.050 0.000 2.144 320 D HA -0.155 4.486 4.640 0.001 0.000 0.199 320 D C 1.844 178.196 176.300 0.087 0.000 0.984 320 D CA 0.899 54.969 54.000 0.117 0.000 0.834 320 D CB -0.042 40.710 40.800 -0.079 0.000 0.955 320 D HN 0.147 nan 8.370 nan 0.000 0.465 321 R N 0.424 120.909 120.500 -0.025 0.000 2.105 321 R HA -0.097 4.244 4.340 0.001 0.000 0.239 321 R C 2.361 178.686 176.300 0.042 0.000 1.135 321 R CA 0.796 56.876 56.100 -0.034 0.000 0.967 321 R CB -0.169 30.078 30.300 -0.089 0.000 0.861 321 R HN 0.178 nan 8.270 nan 0.000 0.442 322 L N 0.135 121.389 121.223 0.052 0.000 2.044 322 L HA -0.123 4.218 4.340 0.001 0.000 0.205 322 L C 2.551 179.479 176.870 0.096 0.000 1.075 322 L CA 1.367 56.242 54.840 0.060 0.000 0.747 322 L CB -0.565 41.520 42.059 0.043 0.000 0.903 322 L HN 0.209 nan 8.230 nan 0.000 0.435 323 E N 0.935 121.212 120.200 0.129 0.000 2.114 323 E HA -0.213 4.138 4.350 0.001 0.000 0.199 323 E C 2.067 178.758 176.600 0.152 0.000 1.008 323 E CA 1.817 58.291 56.400 0.124 0.000 0.810 323 E CB -0.581 29.210 29.700 0.152 0.000 0.739 323 E HN 0.346 nan 8.360 nan 0.000 0.456 324 G N 0.757 109.744 108.800 0.310 0.000 2.491 324 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 324 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 324 G C 1.688 176.693 174.900 0.176 0.000 1.180 324 G CA 1.151 46.433 45.100 0.303 0.000 0.774 324 G HN 0.332 nan 8.290 nan 0.000 0.562 325 L N -0.539 120.757 121.223 0.122 0.000 2.056 325 L HA -0.002 4.339 4.340 0.001 0.000 0.207 325 L C 2.735 179.699 176.870 0.157 0.000 1.078 325 L CA 0.448 55.352 54.840 0.107 0.000 0.749 325 L CB -0.392 41.703 42.059 0.060 0.000 0.901 325 L HN 0.225 nan 8.230 nan 0.000 0.433 326 L N 0.222 121.513 121.223 0.112 0.000 1.994 326 L HA -0.163 4.178 4.340 0.001 0.000 0.208 326 L C 2.706 179.629 176.870 0.087 0.000 1.071 326 L CA 2.050 56.942 54.840 0.087 0.000 0.745 326 L CB -0.749 41.342 42.059 0.054 0.000 0.892 326 L HN 0.159 nan 8.230 nan 0.000 0.431 327 A N -1.016 121.848 122.820 0.074 0.000 1.927 327 A HA -0.329 3.992 4.320 0.001 0.000 0.220 327 A C 2.298 179.934 177.584 0.086 0.000 1.185 327 A CA 2.270 54.331 52.037 0.040 0.000 0.639 327 A CB -1.289 17.706 19.000 -0.009 0.000 0.820 327 A HN 0.553 nan 8.150 nan 0.000 0.451 328 F N 0.318 120.270 119.950 0.003 0.000 2.102 328 F HA -0.126 4.402 4.527 0.001 0.000 0.298 328 F C 2.245 178.049 175.800 0.006 0.000 1.105 328 F CA 2.246 60.252 58.000 0.011 0.000 1.239 328 F CB -0.209 38.806 39.000 0.025 0.000 0.991 328 F HN 0.201 nan 8.300 nan 0.000 0.474 329 K N 0.266 120.763 120.400 0.162 0.000 2.152 329 K HA -0.175 4.146 4.320 0.001 0.000 0.206 329 K C 1.136 177.720 176.600 -0.026 0.000 1.048 329 K CA 1.803 58.127 56.287 0.062 0.000 0.933 329 K CB -0.171 32.388 32.500 0.098 0.000 0.721 329 K HN 0.397 nan 8.250 nan 0.000 0.447 330 E N 0.573 120.758 120.200 -0.024 0.000 2.419 330 E HA 0.034 4.384 4.350 0.001 0.000 0.190 330 E C -0.883 175.674 176.600 -0.072 0.000 1.040 330 E CA -0.126 56.250 56.400 -0.040 0.000 0.900 330 E CB 0.400 30.088 29.700 -0.020 0.000 1.054 330 E HN 0.150 nan 8.360 nan 0.000 0.462 331 K N 1.681 122.005 120.400 -0.127 0.000 3.540 331 K HA -0.267 4.054 4.320 0.001 0.000 0.274 331 K C -0.153 176.391 176.600 -0.092 0.000 0.890 331 K CA 0.709 56.904 56.287 -0.152 0.000 0.701 331 K CB -1.476 30.938 32.500 -0.144 0.000 1.523 331 K HN 0.367 nan 8.250 nan 0.000 0.450 332 R N -1.707 118.751 120.500 -0.070 0.000 2.781 332 R HA 0.573 4.914 4.340 0.001 0.000 0.269 332 R C -3.251 173.019 176.300 -0.049 0.000 1.025 332 R CA -2.211 53.858 56.100 -0.053 0.000 0.914 332 R CB 1.101 31.372 30.300 -0.047 0.000 1.236 332 R HN -0.246 nan 8.270 nan 0.000 0.465 333 P HA 0.268 nan 4.420 nan 0.000 0.271 333 P C -2.501 174.720 177.300 -0.131 0.000 1.216 333 P CA -1.133 61.926 63.100 -0.069 0.000 0.776 333 P CB 0.320 31.986 31.700 -0.056 0.000 0.881 334 P HA 0.309 nan 4.420 nan 0.000 0.274 334 P C -0.774 176.242 177.300 -0.473 0.000 1.237 334 P CA -0.262 62.556 63.100 -0.469 0.000 0.793 334 P CB 0.648 31.793 31.700 -0.924 0.000 0.977 335 R N 1.323 121.563 120.500 -0.434 0.000 2.477 335 R HA 0.341 4.682 4.340 0.001 0.000 0.285 335 R C -0.839 175.374 176.300 -0.144 0.000 1.415 335 R CA -0.247 55.721 56.100 -0.221 0.000 1.446 335 R CB -0.290 29.949 30.300 -0.101 0.000 1.110 335 R HN 0.503 nan 8.270 nan 0.000 0.590 336 Y N 1.010 121.319 120.300 0.014 0.000 2.309 336 Y HA 0.210 4.761 4.550 0.002 0.000 0.327 336 Y C 1.200 177.105 175.900 0.009 0.000 1.172 336 Y CA -0.444 57.661 58.100 0.009 0.000 1.280 336 Y CB 1.519 39.984 38.460 0.009 0.000 1.234 336 Y HN 0.245 nan 8.280 nan 0.000 0.512 337 K N 1.356 121.867 120.400 0.186 0.000 2.501 337 K HA 0.221 4.542 4.320 0.001 0.000 0.204 337 K C 0.636 177.274 176.600 0.064 0.000 1.067 337 K CA 0.307 56.652 56.287 0.098 0.000 1.060 337 K CB 1.197 33.738 32.500 0.068 0.000 0.873 337 K HN 1.013 nan 8.250 nan 0.000 0.540 338 G N 2.722 111.554 108.800 0.053 0.000 2.182 338 G HA2 -0.292 3.668 3.960 0.001 0.000 0.248 338 G HA3 -0.292 3.668 3.960 0.001 0.000 0.248 338 G C -0.280 174.617 174.900 -0.005 0.000 1.042 338 G CA 0.941 46.046 45.100 0.008 0.000 0.775 338 G HN 0.508 nan 8.290 nan 0.000 0.501 339 E N 0.000 120.199 120.200 -0.001 0.000 2.725 339 E HA 0.000 4.351 4.350 0.001 0.000 0.291 339 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 339 E CB 0.000 29.703 29.700 0.005 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440