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 3egc_1_C DATA FIRST_RESID 66 DATA SEQUENCE RSNVVGLIVS DIENVFFAEV ASGVESEARH KGYSVLLANT AEDIVREREA DATA SEQUENCE VGQFFERRVD GLILAPSEGE HDYLRTELPK TFPIVAVNRE LRIPGCGAVL DATA SEQUENCE SENVRGARTA VEYLIARGHT RIGAIVGSAG LMTSRERLKG FRAAMSAAGL DATA SEQUENCE PVRQEWIAAX XXXXXNGRDG AIKVLTGXDR PTALLTSSHR ITEGAMQALN DATA SEQUENCE VLGLRYGPDV EIVSFDNLPW MAFLDPPLPV VEQPTRRIGQ EAMRMLIHMI DATA SEQUENCE EGTGNATEMR LQTRFVTH 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 66 R HA 0.000 nan 4.340 nan 0.000 0.208 66 R C 0.000 176.274 176.300 -0.043 0.000 0.893 66 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 66 R CB 0.000 30.301 30.300 0.001 0.000 0.687 67 S N 0.596 116.282 115.700 -0.023 0.000 2.478 67 S HA 0.114 4.583 4.470 -0.002 0.000 0.222 67 S C 0.488 175.031 174.600 -0.096 0.000 1.008 67 S CA 0.662 58.836 58.200 -0.043 0.000 0.928 67 S CB -0.380 62.812 63.200 -0.014 0.000 0.781 67 S HN 0.503 nan 8.310 nan 0.000 0.518 68 N N -0.172 118.438 118.700 -0.150 0.000 2.747 68 N HA -0.114 4.625 4.740 -0.002 0.000 0.249 68 N C -1.266 174.207 175.510 -0.063 0.000 1.107 68 N CA 0.770 53.606 53.050 -0.358 0.000 0.707 68 N CB -1.499 36.676 38.487 -0.520 0.000 1.054 68 N HN 0.379 nan 8.380 nan 0.000 0.555 69 V N 0.098 120.056 119.914 0.072 0.000 2.604 69 V HA 0.665 4.784 4.120 -0.002 0.000 0.305 69 V C 0.221 176.379 176.094 0.107 0.000 1.043 69 V CA -0.799 61.544 62.300 0.070 0.000 0.888 69 V CB 2.223 34.034 31.823 -0.019 0.000 0.995 69 V HN -0.108 nan 8.190 nan 0.000 0.429 70 V N 2.428 122.380 119.914 0.064 0.000 2.769 70 V HA 0.770 4.889 4.120 -0.002 0.000 0.312 70 V C 0.581 176.635 176.094 -0.068 0.000 1.061 70 V CA -0.350 61.962 62.300 0.020 0.000 0.931 70 V CB 2.296 34.111 31.823 -0.012 0.000 1.010 70 V HN 1.001 nan 8.190 nan 0.000 0.433 71 G N 3.261 112.050 108.800 -0.017 0.000 2.338 71 G HA2 0.546 4.505 3.960 -0.002 0.000 0.298 71 G HA3 0.546 4.505 3.960 -0.002 0.000 0.298 71 G C -1.216 173.794 174.900 0.183 0.000 1.140 71 G CA -0.234 44.854 45.100 -0.021 0.000 0.860 71 G HN 0.514 nan 8.290 nan 0.000 0.470 72 L N 3.778 125.142 121.223 0.236 0.000 2.342 72 L HA 0.638 4.977 4.340 -0.002 0.000 0.276 72 L C -0.719 176.340 176.870 0.315 0.000 0.997 72 L CA -0.834 54.136 54.840 0.216 0.000 0.838 72 L CB 1.147 43.281 42.059 0.125 0.000 1.224 72 L HN 0.426 nan 8.230 nan 0.000 0.416 73 I N 5.726 126.432 120.570 0.227 0.000 2.389 73 I HA 0.503 4.672 4.170 -0.002 0.000 0.288 73 I C -0.828 175.318 176.117 0.049 0.000 0.999 73 I CA -0.789 60.592 61.300 0.133 0.000 1.129 73 I CB 1.961 40.013 38.000 0.086 0.000 1.288 73 I HN 0.266 nan 8.210 nan 0.000 0.444 74 V N 4.997 124.907 119.914 -0.006 0.000 2.588 74 V HA 0.159 4.278 4.120 -0.002 0.000 0.304 74 V C 0.901 176.855 176.094 -0.235 0.000 1.042 74 V CA -0.240 61.989 62.300 -0.118 0.000 0.877 74 V CB 2.364 34.164 31.823 -0.037 0.000 0.996 74 V HN 0.931 nan 8.190 nan 0.000 0.425 75 S N 2.166 117.594 115.700 -0.454 0.000 2.423 75 S HA -0.031 4.438 4.470 -0.002 0.000 0.231 75 S C 0.540 174.935 174.600 -0.341 0.000 1.014 75 S CA 1.138 59.107 58.200 -0.384 0.000 0.965 75 S CB -0.003 62.969 63.200 -0.380 0.000 0.785 75 S HN 0.810 nan 8.310 nan 0.000 0.495 76 D N -0.662 119.465 120.400 -0.456 0.000 2.668 76 D HA 0.247 4.886 4.640 -0.002 0.000 0.234 76 D C 0.098 176.460 176.300 0.102 0.000 1.349 76 D CA -0.463 53.481 54.000 -0.093 0.000 0.889 76 D CB 0.038 40.867 40.800 0.049 0.000 1.520 76 D HN 0.017 nan 8.370 nan 0.000 0.521 77 I N 2.264 122.881 120.570 0.079 0.000 2.423 77 I HA -0.164 4.005 4.170 -0.002 0.000 0.254 77 I C 1.700 177.926 176.117 0.181 0.000 1.151 77 I CA 1.728 63.120 61.300 0.152 0.000 1.421 77 I CB 0.136 38.195 38.000 0.098 0.000 1.079 77 I HN 0.398 nan 8.210 nan 0.000 0.431 78 E N -0.116 120.177 120.200 0.155 0.000 2.268 78 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 78 E C 0.789 177.511 176.600 0.202 0.000 0.995 78 E CA 0.145 56.633 56.400 0.147 0.000 0.836 78 E CB -0.319 29.446 29.700 0.108 0.000 0.763 78 E HN 0.397 nan 8.360 nan 0.000 0.491 79 N N 1.026 119.901 118.700 0.291 0.000 2.442 79 N HA -0.043 4.696 4.740 -0.002 0.000 0.265 79 N C 0.732 176.449 175.510 0.345 0.000 1.138 79 N CA 0.093 53.369 53.050 0.377 0.000 0.956 79 N CB 1.643 40.428 38.487 0.496 0.000 1.067 79 N HN -0.149 nan 8.380 nan 0.000 0.474 80 V N 5.074 125.148 119.914 0.266 0.000 2.720 80 V HA -0.193 3.926 4.120 -0.002 0.000 0.256 80 V C 1.772 177.906 176.094 0.067 0.000 1.082 80 V CA 1.260 63.628 62.300 0.113 0.000 1.101 80 V CB -1.013 30.809 31.823 -0.001 0.000 0.693 80 V HN 0.688 nan 8.190 nan 0.000 0.479 81 F N 0.775 120.694 119.950 -0.053 0.000 2.043 81 F HA -0.256 4.270 4.527 -0.001 0.000 0.297 81 F C 1.936 177.592 175.800 -0.240 0.000 1.121 81 F CA 2.272 60.135 58.000 -0.229 0.000 1.199 81 F CB -0.512 38.222 39.000 -0.442 0.000 0.968 81 F HN 0.234 nan 8.300 nan 0.000 0.478 82 F N 0.622 120.701 119.950 0.214 0.000 2.216 82 F HA -0.051 4.475 4.527 -0.002 0.000 0.300 82 F C 2.567 178.360 175.800 -0.012 0.000 1.085 82 F CA 0.987 59.033 58.000 0.076 0.000 1.326 82 F CB -1.636 37.487 39.000 0.206 0.000 1.027 82 F HN 0.103 nan 8.300 nan 0.000 0.497 83 A N -0.045 122.876 122.820 0.168 0.000 1.902 83 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 83 A C 2.153 179.741 177.584 0.006 0.000 1.181 83 A CA 1.796 53.890 52.037 0.094 0.000 0.623 83 A CB -0.723 18.332 19.000 0.091 0.000 0.818 83 A HN 0.418 nan 8.150 nan 0.000 0.443 84 E N -0.515 119.641 120.200 -0.072 0.000 2.107 84 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 84 E C 1.966 178.477 176.600 -0.147 0.000 0.982 84 E CA 1.021 57.351 56.400 -0.117 0.000 0.809 84 E CB -0.184 29.418 29.700 -0.163 0.000 0.756 84 E HN 0.375 nan 8.360 nan 0.000 0.459 85 V N 1.425 121.202 119.914 -0.229 0.000 2.332 85 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 85 V C 2.321 178.383 176.094 -0.055 0.000 1.055 85 V CA 1.924 64.113 62.300 -0.185 0.000 1.038 85 V CB -0.689 31.002 31.823 -0.220 0.000 0.651 85 V HN 0.330 nan 8.190 nan 0.000 0.450 86 A N -0.799 122.021 122.820 -0.000 0.000 1.933 86 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 86 A C 2.557 180.147 177.584 0.010 0.000 1.175 86 A CA 2.183 54.239 52.037 0.031 0.000 0.628 86 A CB -0.759 18.281 19.000 0.067 0.000 0.814 86 A HN 0.493 nan 8.150 nan 0.000 0.444 87 S N -0.558 115.138 115.700 -0.006 0.000 2.368 87 S HA -0.049 4.420 4.470 -0.002 0.000 0.225 87 S C 2.050 176.640 174.600 -0.018 0.000 1.030 87 S CA 1.808 60.002 58.200 -0.010 0.000 0.999 87 S CB -0.687 62.501 63.200 -0.019 0.000 0.844 87 S HN 0.690 nan 8.310 nan 0.000 0.459 88 G N 0.702 109.482 108.800 -0.035 0.000 2.418 88 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.217 88 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.217 88 G C 1.490 176.375 174.900 -0.025 0.000 1.158 88 G CA 1.058 46.136 45.100 -0.036 0.000 0.771 88 G HN 0.466 nan 8.290 nan 0.000 0.545 89 V N 0.648 120.551 119.914 -0.019 0.000 2.261 89 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 89 V C 2.723 178.814 176.094 -0.005 0.000 1.047 89 V CA 2.116 64.408 62.300 -0.015 0.000 1.015 89 V CB -0.284 31.538 31.823 -0.001 0.000 0.642 89 V HN 0.417 nan 8.190 nan 0.000 0.446 90 E N -0.084 120.120 120.200 0.006 0.000 2.110 90 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 90 E C 2.479 179.093 176.600 0.023 0.000 0.988 90 E CA 1.623 58.033 56.400 0.017 0.000 0.804 90 E CB -0.155 29.557 29.700 0.020 0.000 0.745 90 E HN 0.509 nan 8.360 nan 0.000 0.458 91 S N 0.266 115.975 115.700 0.015 0.000 2.368 91 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 91 S C 1.869 176.493 174.600 0.039 0.000 1.030 91 S CA 1.717 59.931 58.200 0.022 0.000 0.999 91 S CB -0.172 63.029 63.200 0.002 0.000 0.844 91 S HN 0.264 nan 8.310 nan 0.000 0.459 92 E N 1.262 121.472 120.200 0.017 0.000 2.047 92 E HA 0.047 4.396 4.350 -0.002 0.000 0.191 92 E C 2.039 178.666 176.600 0.046 0.000 0.987 92 E CA 1.440 57.852 56.400 0.020 0.000 0.799 92 E CB -0.717 28.969 29.700 -0.023 0.000 0.752 92 E HN 0.451 nan 8.360 nan 0.000 0.449 93 A N 0.995 123.828 122.820 0.023 0.000 1.892 93 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 93 A C 2.312 179.970 177.584 0.124 0.000 1.188 93 A CA 2.243 54.314 52.037 0.057 0.000 0.631 93 A CB -0.780 18.246 19.000 0.044 0.000 0.822 93 A HN 0.299 nan 8.150 nan 0.000 0.447 94 R N -1.219 119.335 120.500 0.089 0.000 2.083 94 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 94 R C 2.256 178.604 176.300 0.080 0.000 1.137 94 R CA 1.981 58.126 56.100 0.076 0.000 0.951 94 R CB -0.620 29.716 30.300 0.061 0.000 0.851 94 R HN 0.745 nan 8.270 nan 0.000 0.434 95 H N 0.023 119.110 119.070 0.027 0.000 2.521 95 H HA -0.013 4.542 4.556 -0.002 0.000 0.286 95 H C 0.411 175.760 175.328 0.036 0.000 1.034 95 H CA 1.038 57.099 56.048 0.022 0.000 1.278 95 H CB 0.454 30.221 29.762 0.009 0.000 1.386 95 H HN 0.135 nan 8.280 nan 0.000 0.567 96 K N -0.468 119.973 120.400 0.068 0.000 2.372 96 K HA 0.123 4.442 4.320 -0.002 0.000 0.200 96 K C 0.944 177.607 176.600 0.105 0.000 1.022 96 K CA 0.533 56.874 56.287 0.091 0.000 1.125 96 K CB 0.846 33.462 32.500 0.193 0.000 0.855 96 K HN 0.400 nan 8.250 nan 0.000 0.524 97 G N 1.607 110.428 108.800 0.035 0.000 2.147 97 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.244 97 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.244 97 G C -0.408 174.441 174.900 -0.085 0.000 1.005 97 G CA 0.138 45.212 45.100 -0.043 0.000 0.713 97 G HN 0.241 nan 8.290 nan 0.000 0.515 98 Y N 0.611 120.886 120.300 -0.041 0.000 2.376 98 Y HA 0.670 5.219 4.550 -0.002 0.000 0.325 98 Y C 0.996 176.875 175.900 -0.036 0.000 1.199 98 Y CA -0.383 57.694 58.100 -0.038 0.000 1.206 98 Y CB 1.795 40.232 38.460 -0.038 0.000 1.229 98 Y HN 0.138 nan 8.280 nan 0.000 0.480 99 S N 0.646 116.406 115.700 0.101 0.000 2.690 99 S HA 0.684 5.153 4.470 -0.002 0.000 0.291 99 S C -1.080 173.543 174.600 0.040 0.000 1.138 99 S CA -0.810 57.417 58.200 0.044 0.000 1.013 99 S CB 1.442 64.639 63.200 -0.005 0.000 1.053 99 S HN 0.310 nan 8.310 nan 0.000 0.539 100 V N 2.687 122.603 119.914 0.004 0.000 2.376 100 V HA 0.365 4.484 4.120 -0.002 0.000 0.287 100 V C -0.540 175.515 176.094 -0.065 0.000 1.015 100 V CA -0.519 61.769 62.300 -0.020 0.000 0.834 100 V CB 1.081 32.909 31.823 0.008 0.000 1.001 100 V HN 0.689 nan 8.190 nan 0.000 0.428 101 L N 5.331 126.450 121.223 -0.174 0.000 2.305 101 L HA 0.503 4.842 4.340 -0.002 0.000 0.281 101 L C -0.457 176.354 176.870 -0.099 0.000 1.085 101 L CA -0.435 54.236 54.840 -0.282 0.000 0.813 101 L CB 1.512 43.104 42.059 -0.779 0.000 1.157 101 L HN 0.516 nan 8.230 nan 0.000 0.436 102 L N 4.537 125.828 121.223 0.113 0.000 2.322 102 L HA 0.816 5.155 4.340 -0.002 0.000 0.281 102 L C -0.501 176.595 176.870 0.376 0.000 1.014 102 L CA 0.023 55.002 54.840 0.233 0.000 0.815 102 L CB 1.561 43.700 42.059 0.132 0.000 1.247 102 L HN 0.610 nan 8.230 nan 0.000 0.421 103 A N 3.862 126.889 122.820 0.345 0.000 2.414 103 A HA 0.738 5.057 4.320 -0.002 0.000 0.306 103 A C -1.358 176.263 177.584 0.061 0.000 1.054 103 A CA -0.681 51.442 52.037 0.144 0.000 0.724 103 A CB 1.286 20.222 19.000 -0.107 0.000 1.267 103 A HN 0.735 nan 8.150 nan 0.000 0.418 104 N N 0.113 118.826 118.700 0.022 0.000 2.354 104 N HA 0.451 5.190 4.740 -0.002 0.000 0.287 104 N C 0.591 176.083 175.510 -0.030 0.000 1.016 104 N CA 0.245 53.293 53.050 -0.003 0.000 0.871 104 N CB 1.838 40.335 38.487 0.017 0.000 1.299 104 N HN 0.577 nan 8.380 nan 0.000 0.482 105 T N 0.918 115.441 114.554 -0.052 0.000 3.014 105 T HA 0.260 4.609 4.350 -0.002 0.000 0.250 105 T C 0.884 175.557 174.700 -0.044 0.000 1.060 105 T CA 0.404 62.472 62.100 -0.053 0.000 1.040 105 T CB -0.306 68.530 68.868 -0.054 0.000 0.971 105 T HN 0.884 nan 8.240 nan 0.000 0.497 106 A N 2.139 124.932 122.820 -0.045 0.000 2.640 106 A HA -0.176 4.143 4.320 -0.002 0.000 0.300 106 A C 0.832 178.398 177.584 -0.031 0.000 1.499 106 A CA 1.074 53.093 52.037 -0.029 0.000 0.759 106 A CB -2.261 16.732 19.000 -0.013 0.000 1.048 106 A HN 0.627 nan 8.150 nan 0.000 0.450 107 E N -1.785 118.387 120.200 -0.046 0.000 2.971 107 E HA -0.244 4.105 4.350 -0.002 0.000 0.278 107 E C -0.236 176.349 176.600 -0.024 0.000 1.009 107 E CA 1.598 57.979 56.400 -0.033 0.000 0.862 107 E CB -1.392 28.297 29.700 -0.017 0.000 1.436 107 E HN 1.017 nan 8.360 nan 0.000 0.434 108 D N 0.194 120.575 120.400 -0.031 0.000 2.392 108 D HA 0.243 4.882 4.640 -0.002 0.000 0.228 108 D C 0.951 177.226 176.300 -0.042 0.000 1.074 108 D CA -0.503 53.475 54.000 -0.037 0.000 0.838 108 D CB 0.642 41.418 40.800 -0.040 0.000 1.067 108 D HN -0.031 nan 8.370 nan 0.000 0.511 109 I N 4.218 124.760 120.570 -0.047 0.000 2.454 109 I HA -0.186 3.983 4.170 -0.002 0.000 0.254 109 I C 1.719 177.767 176.117 -0.115 0.000 1.156 109 I CA 1.117 62.379 61.300 -0.064 0.000 1.433 109 I CB 0.256 38.199 38.000 -0.096 0.000 1.082 109 I HN 0.374 nan 8.210 nan 0.000 0.432 110 V N 0.497 120.345 119.914 -0.110 0.000 2.427 110 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 110 V C 2.570 178.591 176.094 -0.121 0.000 1.051 110 V CA 1.837 64.059 62.300 -0.130 0.000 1.048 110 V CB -0.696 31.068 31.823 -0.099 0.000 0.666 110 V HN 0.375 nan 8.190 nan 0.000 0.456 111 R N -0.226 120.220 120.500 -0.090 0.000 2.115 111 R HA -0.153 4.186 4.340 -0.002 0.000 0.230 111 R C 2.344 178.587 176.300 -0.094 0.000 1.111 111 R CA 1.410 57.459 56.100 -0.086 0.000 0.976 111 R CB -0.233 30.027 30.300 -0.067 0.000 0.870 111 R HN 0.632 nan 8.270 nan 0.000 0.445 112 E N 1.165 121.323 120.200 -0.069 0.000 2.051 112 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 112 E C 2.073 178.652 176.600 -0.035 0.000 0.991 112 E CA 1.101 57.488 56.400 -0.022 0.000 0.799 112 E CB 0.054 29.799 29.700 0.076 0.000 0.748 112 E HN 0.164 nan 8.360 nan 0.000 0.449 113 R N 0.307 120.718 120.500 -0.149 0.000 2.105 113 R HA -0.166 4.173 4.340 -0.002 0.000 0.239 113 R C 2.158 178.359 176.300 -0.165 0.000 1.135 113 R CA 1.856 57.773 56.100 -0.306 0.000 0.967 113 R CB 0.015 29.946 30.300 -0.615 0.000 0.861 113 R HN 0.276 nan 8.270 nan 0.000 0.442 114 E N -0.424 119.688 120.200 -0.146 0.000 2.047 114 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 114 E C 1.957 178.475 176.600 -0.136 0.000 0.987 114 E CA 1.122 57.453 56.400 -0.115 0.000 0.799 114 E CB -0.105 29.535 29.700 -0.101 0.000 0.752 114 E HN 0.406 nan 8.360 nan 0.000 0.449 115 A N 0.996 123.692 122.820 -0.206 0.000 1.902 115 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 115 A C 2.503 179.857 177.584 -0.383 0.000 1.181 115 A CA 1.168 52.946 52.037 -0.432 0.000 0.623 115 A CB -0.695 17.982 19.000 -0.537 0.000 0.818 115 A HN 0.111 nan 8.150 nan 0.000 0.443 116 V N -0.068 119.781 119.914 -0.110 0.000 2.255 116 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 116 V C 2.844 179.011 176.094 0.121 0.000 1.051 116 V CA 2.120 64.471 62.300 0.085 0.000 1.018 116 V CB -1.510 30.448 31.823 0.226 0.000 0.641 116 V HN 0.609 nan 8.190 nan 0.000 0.445 117 G N -1.488 107.353 108.800 0.069 0.000 2.421 117 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.216 117 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.216 117 G C 1.524 176.502 174.900 0.130 0.000 1.171 117 G CA 1.037 46.197 45.100 0.099 0.000 0.775 117 G HN 0.528 nan 8.290 nan 0.000 0.543 118 Q N -0.921 118.915 119.800 0.061 0.000 2.045 118 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 118 Q C 2.341 178.515 176.000 0.289 0.000 0.991 118 Q CA 1.610 57.479 55.803 0.109 0.000 0.851 118 Q CB -0.235 28.510 28.738 0.012 0.000 0.911 118 Q HN 0.418 nan 8.270 nan 0.000 0.418 119 F N -0.369 119.647 119.950 0.110 0.000 2.128 119 F HA -0.120 4.406 4.527 -0.001 0.000 0.295 119 F C 2.121 177.996 175.800 0.125 0.000 1.100 119 F CA 0.429 58.507 58.000 0.129 0.000 1.260 119 F CB -1.319 37.787 39.000 0.177 0.000 1.009 119 F HN 0.154 nan 8.300 nan 0.000 0.476 120 F N 1.939 121.966 119.950 0.127 0.000 2.043 120 F HA -0.314 4.212 4.527 -0.001 0.000 0.297 120 F C 2.392 178.156 175.800 -0.059 0.000 1.118 120 F CA 2.334 60.250 58.000 -0.140 0.000 1.202 120 F CB -0.739 38.070 39.000 -0.318 0.000 0.965 120 F HN 0.175 nan 8.300 nan 0.000 0.482 121 E N -0.312 119.867 120.200 -0.035 0.000 2.209 121 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 121 E C 1.917 178.453 176.600 -0.106 0.000 0.993 121 E CA 1.467 57.795 56.400 -0.119 0.000 0.819 121 E CB -0.639 29.065 29.700 0.008 0.000 0.745 121 E HN 0.403 nan 8.360 nan 0.000 0.477 122 R N 0.545 121.034 120.500 -0.018 0.000 2.313 122 R HA 0.143 4.482 4.340 -0.002 0.000 0.199 122 R C -0.170 176.098 176.300 -0.055 0.000 0.958 122 R CA -0.060 56.034 56.100 -0.010 0.000 1.047 122 R CB 0.011 30.340 30.300 0.049 0.000 0.955 122 R HN -0.006 nan 8.270 nan 0.000 0.481 123 R N 0.588 121.005 120.500 -0.138 0.000 3.092 123 R HA -0.121 4.218 4.340 -0.002 0.000 0.245 123 R C 0.020 176.328 176.300 0.014 0.000 0.881 123 R CA 0.684 56.703 56.100 -0.135 0.000 0.614 123 R CB -2.581 27.626 30.300 -0.155 0.000 1.128 123 R HN 0.209 nan 8.270 nan 0.000 0.483 124 V N -1.664 118.312 119.914 0.102 0.000 2.872 124 V HA 0.034 4.153 4.120 -0.002 0.000 0.307 124 V C 1.656 177.921 176.094 0.285 0.000 1.072 124 V CA -0.065 62.330 62.300 0.159 0.000 1.148 124 V CB 0.938 32.862 31.823 0.168 0.000 0.954 124 V HN 0.208 nan 8.190 nan 0.000 0.490 125 D N 2.855 123.370 120.400 0.192 0.000 2.218 125 D HA 0.167 4.806 4.640 -0.002 0.000 0.204 125 D C 0.829 177.153 176.300 0.040 0.000 0.976 125 D CA 2.015 56.117 54.000 0.170 0.000 0.853 125 D CB 0.098 41.011 40.800 0.189 0.000 0.939 125 D HN 1.063 nan 8.370 nan 0.000 0.481 126 G N -1.178 107.594 108.800 -0.047 0.000 2.506 126 G HA2 0.517 4.476 3.960 -0.002 0.000 0.292 126 G HA3 0.517 4.476 3.960 -0.002 0.000 0.292 126 G C -1.879 172.922 174.900 -0.166 0.000 1.425 126 G CA -0.794 44.068 45.100 -0.397 0.000 0.788 126 G HN 0.024 nan 8.290 nan 0.000 0.490 127 L N 0.529 121.627 121.223 -0.209 0.000 2.365 127 L HA 0.574 4.913 4.340 -0.002 0.000 0.273 127 L C -0.414 176.456 176.870 0.000 0.000 1.000 127 L CA -0.882 53.981 54.840 0.039 0.000 0.819 127 L CB 2.185 44.355 42.059 0.186 0.000 1.284 127 L HN 0.346 nan 8.230 nan 0.000 0.418 128 I N 4.296 124.894 120.570 0.047 0.000 2.321 128 I HA 0.285 4.453 4.170 -0.002 0.000 0.291 128 I C -0.782 175.382 176.117 0.078 0.000 0.998 128 I CA -0.553 60.770 61.300 0.040 0.000 1.227 128 I CB 1.797 39.814 38.000 0.028 0.000 1.368 128 I HN 0.292 nan 8.210 nan 0.000 0.466 129 L N 7.332 128.589 121.223 0.055 0.000 2.349 129 L HA 0.671 5.010 4.340 -0.002 0.000 0.278 129 L C -0.234 176.664 176.870 0.046 0.000 0.996 129 L CA -0.343 54.529 54.840 0.055 0.000 0.825 129 L CB 1.496 43.574 42.059 0.032 0.000 1.243 129 L HN 0.623 nan 8.230 nan 0.000 0.412 130 A N 7.150 130.001 122.820 0.052 0.000 2.366 130 A HA 0.748 5.067 4.320 -0.002 0.000 0.322 130 A C -2.532 175.046 177.584 -0.010 0.000 1.397 130 A CA -1.408 50.670 52.037 0.070 0.000 0.984 130 A CB -0.454 18.603 19.000 0.096 0.000 1.149 130 A HN 0.589 nan 8.150 nan 0.000 0.540 131 P HA 0.208 nan 4.420 nan 0.000 0.271 131 P C 0.095 177.434 177.300 0.064 0.000 1.216 131 P CA 0.124 63.214 63.100 -0.018 0.000 0.776 131 P CB 1.023 32.566 31.700 -0.261 0.000 0.881 132 S N 0.934 116.722 115.700 0.147 0.000 2.614 132 S HA 0.098 4.567 4.470 -0.002 0.000 0.265 132 S C 0.190 174.894 174.600 0.173 0.000 1.303 132 S CA -0.614 57.648 58.200 0.103 0.000 1.000 132 S CB 0.197 63.435 63.200 0.065 0.000 0.935 132 S HN 0.473 nan 8.310 nan 0.000 0.551 133 E N 0.170 120.424 120.200 0.090 0.000 2.344 133 E HA 0.435 4.784 4.350 -0.002 0.000 0.270 133 E C 0.294 176.907 176.600 0.021 0.000 1.021 133 E CA 0.055 56.503 56.400 0.080 0.000 0.887 133 E CB 0.132 29.854 29.700 0.036 0.000 0.997 133 E HN 0.779 nan 8.360 nan 0.000 0.429 134 G N 3.294 112.084 108.800 -0.016 0.000 2.362 134 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.288 134 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.288 134 G C -1.281 173.461 174.900 -0.262 0.000 1.305 134 G CA -0.852 44.171 45.100 -0.128 0.000 0.910 134 G HN 0.581 nan 8.290 nan 0.000 0.518 135 E N -0.885 119.176 120.200 -0.231 0.000 2.354 135 E HA 0.482 4.831 4.350 -0.002 0.000 0.269 135 E C -0.052 176.376 176.600 -0.286 0.000 1.036 135 E CA -0.281 56.022 56.400 -0.162 0.000 0.876 135 E CB 0.438 30.113 29.700 -0.042 0.000 1.009 135 E HN 0.564 nan 8.360 nan 0.000 0.416 136 H N 1.726 120.844 119.070 0.081 0.000 2.767 136 H HA 0.155 4.709 4.556 -0.002 0.000 0.260 136 H C 1.024 176.254 175.328 -0.162 0.000 1.172 136 H CA 0.701 56.738 56.048 -0.017 0.000 1.048 136 H CB 0.733 30.453 29.762 -0.071 0.000 1.697 136 H HN 0.736 nan 8.280 nan 0.000 0.606 137 D N 0.759 121.185 120.400 0.042 0.000 2.149 137 D HA -0.270 4.369 4.640 -0.002 0.000 0.198 137 D C 1.806 178.099 176.300 -0.012 0.000 0.990 137 D CA 1.630 55.635 54.000 0.009 0.000 0.839 137 D CB -0.940 39.883 40.800 0.039 0.000 0.948 137 D HN 0.672 nan 8.370 nan 0.000 0.460 138 Y N 0.103 120.402 120.300 -0.003 0.000 2.228 138 Y HA -0.142 4.407 4.550 -0.002 0.000 0.285 138 Y C 2.092 177.983 175.900 -0.014 0.000 1.178 138 Y CA 1.322 59.412 58.100 -0.017 0.000 1.202 138 Y CB -0.571 37.872 38.460 -0.029 0.000 0.974 138 Y HN 0.245 nan 8.280 nan 0.000 0.527 139 L N 0.487 121.290 121.223 -0.701 0.000 2.141 139 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 139 L C 2.828 179.573 176.870 -0.209 0.000 1.094 139 L CA 1.723 56.249 54.840 -0.522 0.000 0.763 139 L CB -0.409 41.343 42.059 -0.512 0.000 0.908 139 L HN 0.304 nan 8.230 nan 0.000 0.437 140 R N -0.077 120.335 120.500 -0.148 0.000 2.200 140 R HA -0.078 4.261 4.340 -0.002 0.000 0.208 140 R C 1.859 178.129 176.300 -0.050 0.000 1.033 140 R CA 1.579 57.634 56.100 -0.075 0.000 1.000 140 R CB -0.203 30.067 30.300 -0.051 0.000 0.906 140 R HN 0.325 nan 8.270 nan 0.000 0.462 141 T N -3.889 110.642 114.554 -0.039 0.000 2.971 141 T HA 0.216 4.565 4.350 -0.002 0.000 0.252 141 T C 1.144 175.828 174.700 -0.026 0.000 1.022 141 T CA -0.038 62.052 62.100 -0.018 0.000 0.980 141 T CB 0.367 69.239 68.868 0.007 0.000 1.044 141 T HN 0.195 nan 8.240 nan 0.000 0.501 142 E N 0.361 120.539 120.200 -0.036 0.000 2.481 142 E HA 0.458 4.807 4.350 -0.002 0.000 0.198 142 E C -0.313 176.161 176.600 -0.211 0.000 1.027 142 E CA -0.006 56.356 56.400 -0.063 0.000 0.900 142 E CB 0.349 30.060 29.700 0.018 0.000 0.993 142 E HN 0.519 nan 8.360 nan 0.000 0.482 143 L N 0.758 121.846 121.223 -0.226 0.000 2.370 143 L HA 0.496 4.835 4.340 -0.002 0.000 0.266 143 L C -2.339 174.416 176.870 -0.191 0.000 1.002 143 L CA -2.566 52.035 54.840 -0.397 0.000 0.818 143 L CB 1.776 43.619 42.059 -0.360 0.000 1.325 143 L HN -0.159 nan 8.230 nan 0.000 0.418 144 P HA 0.040 nan 4.420 nan 0.000 0.268 144 P C 0.010 177.358 177.300 0.080 0.000 1.205 144 P CA -0.317 62.804 63.100 0.034 0.000 0.771 144 P CB 0.672 32.467 31.700 0.158 0.000 0.858 145 K N 1.102 121.541 120.400 0.065 0.000 2.442 145 K HA -0.094 4.225 4.320 -0.002 0.000 0.198 145 K C 1.014 177.665 176.600 0.085 0.000 1.044 145 K CA 1.497 57.819 56.287 0.059 0.000 0.948 145 K CB -0.162 32.361 32.500 0.039 0.000 0.762 145 K HN 0.617 nan 8.250 nan 0.000 0.472 146 T N -2.469 112.163 114.554 0.129 0.000 3.086 146 T HA 0.076 4.425 4.350 -0.002 0.000 0.250 146 T C 0.320 175.134 174.700 0.190 0.000 1.074 146 T CA -0.547 61.632 62.100 0.132 0.000 0.988 146 T CB -0.233 68.711 68.868 0.127 0.000 0.988 146 T HN 0.111 nan 8.240 nan 0.000 0.530 147 F N 5.236 125.232 119.950 0.077 0.000 2.434 147 F HA 0.376 4.902 4.527 -0.002 0.000 0.358 147 F C -2.179 173.659 175.800 0.063 0.000 1.136 147 F CA -2.823 55.244 58.000 0.110 0.000 1.157 147 F CB 0.830 39.908 39.000 0.131 0.000 1.167 147 F HN -0.013 nan 8.300 nan 0.000 0.539 148 P HA 0.240 nan 4.420 nan 0.000 0.276 148 P C -0.843 176.221 177.300 -0.393 0.000 1.235 148 P CA 0.160 63.079 63.100 -0.301 0.000 0.772 148 P CB 1.316 32.888 31.700 -0.214 0.000 0.871 149 I N 3.142 123.595 120.570 -0.194 0.000 2.498 149 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 149 I C -0.011 176.056 176.117 -0.083 0.000 1.032 149 I CA -1.192 60.029 61.300 -0.132 0.000 1.073 149 I CB 2.516 40.481 38.000 -0.058 0.000 1.251 149 I HN 0.122 nan 8.210 nan 0.000 0.426 150 V N 4.820 124.695 119.914 -0.066 0.000 2.540 150 V HA 0.897 5.016 4.120 -0.002 0.000 0.302 150 V C -0.318 175.766 176.094 -0.018 0.000 1.035 150 V CA -0.221 62.056 62.300 -0.038 0.000 0.873 150 V CB 1.624 33.427 31.823 -0.034 0.000 0.992 150 V HN 0.808 nan 8.190 nan 0.000 0.428 151 A N 5.687 128.497 122.820 -0.016 0.000 2.310 151 A HA 0.845 5.164 4.320 -0.002 0.000 0.299 151 A C -0.066 177.538 177.584 0.034 0.000 1.147 151 A CA -0.062 51.973 52.037 -0.004 0.000 0.818 151 A CB 1.320 20.297 19.000 -0.038 0.000 1.096 151 A HN 2.133 nan 8.150 nan 0.000 0.495 152 V N 1.454 121.415 119.914 0.078 0.000 2.667 152 V HA 0.656 4.775 4.120 -0.002 0.000 0.308 152 V C 0.647 176.859 176.094 0.196 0.000 1.048 152 V CA 0.005 62.385 62.300 0.133 0.000 0.928 152 V CB 1.106 33.025 31.823 0.160 0.000 1.004 152 V HN 1.268 nan 8.190 nan 0.000 0.444 153 N N 2.243 121.068 118.700 0.207 0.000 1.675 153 N HA -0.206 4.533 4.740 -0.002 0.000 0.210 153 N C 0.232 175.806 175.510 0.106 0.000 1.267 153 N CA 1.415 54.603 53.050 0.229 0.000 4.051 153 N CB -0.545 38.180 38.487 0.396 0.000 0.680 153 N HN 0.849 nan 8.380 nan 0.000 0.289 154 R N 1.998 122.553 120.500 0.092 0.000 2.561 154 R HA 0.305 4.644 4.340 -0.002 0.000 0.297 154 R C -0.701 175.601 176.300 0.003 0.000 0.969 154 R CA -0.508 55.613 56.100 0.035 0.000 0.879 154 R CB 1.768 32.088 30.300 0.032 0.000 1.178 154 R HN 0.332 nan 8.270 nan 0.000 0.445 155 E N 3.261 123.457 120.200 -0.006 0.000 2.392 155 E HA 0.041 4.390 4.350 -0.002 0.000 0.259 155 E C -0.199 176.365 176.600 -0.060 0.000 1.108 155 E CA -0.372 56.014 56.400 -0.023 0.000 0.916 155 E CB 0.859 30.554 29.700 -0.008 0.000 0.989 155 E HN 0.468 nan 8.360 nan 0.000 0.432 156 L N 0.907 122.085 121.223 -0.076 0.000 2.221 156 L HA 0.136 4.475 4.340 -0.002 0.000 0.202 156 L C 0.896 177.742 176.870 -0.041 0.000 1.074 156 L CA -0.091 54.685 54.840 -0.107 0.000 0.795 156 L CB -0.081 41.902 42.059 -0.127 0.000 0.960 156 L HN 0.713 nan 8.230 nan 0.000 0.458 157 R N 0.403 120.887 120.500 -0.027 0.000 3.418 157 R HA -0.108 4.231 4.340 -0.002 0.000 0.274 157 R C -1.011 175.282 176.300 -0.012 0.000 1.108 157 R CA 0.216 56.310 56.100 -0.010 0.000 0.741 157 R CB -1.457 28.846 30.300 0.004 0.000 1.223 157 R HN 0.172 nan 8.270 nan 0.000 0.434 158 I N 0.438 120.994 120.570 -0.023 0.000 2.466 158 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 158 I C -2.037 174.067 176.117 -0.022 0.000 1.026 158 I CA -2.465 58.820 61.300 -0.025 0.000 1.078 158 I CB 1.885 39.859 38.000 -0.043 0.000 1.249 158 I HN -0.202 nan 8.210 nan 0.000 0.429 159 P HA 0.173 nan 4.420 nan 0.000 0.265 159 P C 0.876 178.169 177.300 -0.012 0.000 1.193 159 P CA 0.775 63.869 63.100 -0.011 0.000 0.765 159 P CB 0.618 32.314 31.700 -0.006 0.000 0.823 160 G N 1.511 110.304 108.800 -0.011 0.000 2.199 160 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 160 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 160 G C 0.185 175.073 174.900 -0.020 0.000 0.982 160 G CA -0.118 44.975 45.100 -0.011 0.000 0.632 160 G HN 0.653 nan 8.290 nan 0.000 0.529 161 C N 2.083 121.368 119.300 -0.025 0.000 2.415 161 C HA 0.684 5.143 4.460 -0.002 0.000 0.369 161 C C 1.505 176.477 174.990 -0.029 0.000 1.279 161 C CA -0.088 58.909 59.018 -0.035 0.000 1.886 161 C CB 0.282 27.995 27.740 -0.045 0.000 2.468 161 C HN 0.788 nan 8.230 nan 0.000 0.553 162 G N 1.922 110.705 108.800 -0.030 0.000 2.599 162 G HA2 0.577 4.536 3.960 -0.002 0.000 0.264 162 G HA3 0.577 4.536 3.960 -0.002 0.000 0.264 162 G C -0.600 174.290 174.900 -0.016 0.000 1.200 162 G CA -0.007 45.081 45.100 -0.020 0.000 0.896 162 G HN 1.248 nan 8.290 nan 0.000 0.536 163 A N -0.450 122.367 122.820 -0.005 0.000 2.488 163 A HA 0.615 4.934 4.320 -0.002 0.000 0.298 163 A C -1.084 176.510 177.584 0.016 0.000 1.044 163 A CA -0.451 51.589 52.037 0.004 0.000 0.693 163 A CB 1.934 20.935 19.000 0.003 0.000 1.272 163 A HN 1.095 nan 8.150 nan 0.000 0.402 164 V N 3.298 123.230 119.914 0.029 0.000 2.378 164 V HA 0.628 4.747 4.120 -0.002 0.000 0.288 164 V C -0.322 175.810 176.094 0.062 0.000 1.016 164 V CA -0.187 62.137 62.300 0.039 0.000 0.840 164 V CB 0.751 32.594 31.823 0.033 0.000 0.994 164 V HN 0.768 nan 8.190 nan 0.000 0.431 165 L N 2.605 123.864 121.223 0.061 0.000 2.327 165 L HA 0.674 5.013 4.340 -0.002 0.000 0.258 165 L C 0.113 177.033 176.870 0.083 0.000 1.024 165 L CA -0.561 54.325 54.840 0.076 0.000 0.825 165 L CB 2.436 44.527 42.059 0.054 0.000 1.386 165 L HN 0.495 nan 8.230 nan 0.000 0.417 166 S N -0.414 115.349 115.700 0.104 0.000 2.669 166 S HA 0.171 4.640 4.470 -0.002 0.000 0.270 166 S C -0.202 174.458 174.600 0.100 0.000 1.225 166 S CA -0.701 57.568 58.200 0.116 0.000 0.991 166 S CB 0.977 64.281 63.200 0.173 0.000 0.987 166 S HN 0.660 nan 8.310 nan 0.000 0.552 167 E N 1.554 121.816 120.200 0.102 0.000 1.852 167 E HA 0.138 4.487 4.350 -0.002 0.000 0.276 167 E C -0.012 176.672 176.600 0.141 0.000 1.163 167 E CA -0.332 56.122 56.400 0.091 0.000 1.117 167 E CB -0.285 29.452 29.700 0.061 0.000 1.124 167 E HN 0.362 nan 8.360 nan 0.000 0.458 168 N N 1.676 120.460 118.700 0.140 0.000 2.106 168 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 168 N C 1.730 177.360 175.510 0.199 0.000 1.029 168 N CA 1.186 54.352 53.050 0.193 0.000 0.848 168 N CB -0.185 38.317 38.487 0.025 0.000 1.007 168 N HN 0.248 nan 8.380 nan 0.000 0.423 169 V N 1.865 121.844 119.914 0.109 0.000 2.231 169 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 169 V C 2.618 178.768 176.094 0.093 0.000 1.054 169 V CA 1.768 64.123 62.300 0.092 0.000 1.015 169 V CB -0.593 31.262 31.823 0.055 0.000 0.638 169 V HN 0.299 nan 8.190 nan 0.000 0.444 170 R N 0.184 120.726 120.500 0.070 0.000 2.081 170 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 170 R C 2.415 178.722 176.300 0.013 0.000 1.131 170 R CA 1.730 57.850 56.100 0.033 0.000 0.960 170 R CB -0.813 29.502 30.300 0.024 0.000 0.856 170 R HN 0.572 nan 8.270 nan 0.000 0.436 171 G N -0.117 108.712 108.800 0.048 0.000 2.440 171 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 171 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 171 G C 1.474 176.319 174.900 -0.092 0.000 1.154 171 G CA 0.850 45.910 45.100 -0.065 0.000 0.767 171 G HN 0.489 nan 8.290 nan 0.000 0.552 172 A N 0.500 123.424 122.820 0.174 0.000 1.873 172 A HA 0.044 4.363 4.320 -0.002 0.000 0.215 172 A C 2.322 179.951 177.584 0.075 0.000 1.186 172 A CA 1.752 53.931 52.037 0.236 0.000 0.616 172 A CB -0.498 18.711 19.000 0.349 0.000 0.823 172 A HN 0.334 nan 8.150 nan 0.000 0.442 173 R N -0.741 119.786 120.500 0.045 0.000 2.103 173 R HA -0.148 4.191 4.340 -0.002 0.000 0.242 173 R C 2.069 178.315 176.300 -0.090 0.000 1.142 173 R CA 2.142 58.237 56.100 -0.008 0.000 0.960 173 R CB -0.566 29.729 30.300 -0.008 0.000 0.858 173 R HN 0.508 nan 8.270 nan 0.000 0.439 174 T N 0.177 114.629 114.554 -0.171 0.000 2.867 174 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 174 T C 1.690 176.031 174.700 -0.600 0.000 1.057 174 T CA 1.141 63.047 62.100 -0.324 0.000 1.136 174 T CB -0.102 68.542 68.868 -0.374 0.000 0.874 174 T HN 0.440 nan 8.240 nan 0.000 0.466 175 A N 0.861 123.330 122.820 -0.585 0.000 1.897 175 A HA 0.039 4.358 4.320 -0.002 0.000 0.215 175 A C 2.535 180.042 177.584 -0.128 0.000 1.181 175 A CA 0.954 52.636 52.037 -0.592 0.000 0.620 175 A CB -0.798 18.048 19.000 -0.255 0.000 0.821 175 A HN 0.342 nan 8.150 nan 0.000 0.443 176 V N 0.561 120.461 119.914 -0.024 0.000 2.358 176 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 176 V C 2.331 178.450 176.094 0.041 0.000 1.047 176 V CA 2.105 64.451 62.300 0.077 0.000 1.035 176 V CB -0.966 30.936 31.823 0.131 0.000 0.658 176 V HN 0.633 nan 8.190 nan 0.000 0.452 177 E N -0.536 119.655 120.200 -0.015 0.000 2.147 177 E HA -0.324 4.025 4.350 -0.002 0.000 0.199 177 E C 2.082 178.701 176.600 0.032 0.000 1.005 177 E CA 2.067 58.460 56.400 -0.012 0.000 0.810 177 E CB -0.384 29.291 29.700 -0.042 0.000 0.736 177 E HN 0.795 nan 8.360 nan 0.000 0.460 178 Y N 1.416 121.667 120.300 -0.081 0.000 2.181 178 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 178 Y C 2.028 177.980 175.900 0.087 0.000 1.146 178 Y CA 1.306 59.422 58.100 0.027 0.000 1.164 178 Y CB -0.102 38.422 38.460 0.107 0.000 0.982 178 Y HN -0.073 nan 8.280 nan 0.000 0.515 179 L N -0.409 120.941 121.223 0.211 0.000 2.056 179 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 179 L C 2.370 179.316 176.870 0.128 0.000 1.078 179 L CA 1.280 56.224 54.840 0.173 0.000 0.749 179 L CB -0.484 41.657 42.059 0.137 0.000 0.901 179 L HN 0.285 nan 8.230 nan 0.000 0.433 180 I N -0.043 120.566 120.570 0.065 0.000 2.179 180 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 180 I C 2.799 178.900 176.117 -0.026 0.000 1.088 180 I CA 1.202 62.520 61.300 0.029 0.000 1.357 180 I CB -0.476 37.528 38.000 0.007 0.000 1.051 180 I HN 0.190 nan 8.210 nan 0.000 0.409 181 A N 0.620 123.403 122.820 -0.061 0.000 1.986 181 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 181 A C 2.306 179.802 177.584 -0.146 0.000 1.171 181 A CA 1.659 53.635 52.037 -0.102 0.000 0.640 181 A CB -0.667 18.262 19.000 -0.118 0.000 0.811 181 A HN 0.367 nan 8.150 nan 0.000 0.451 182 R N -1.783 118.608 120.500 -0.182 0.000 2.307 182 R HA 0.147 4.486 4.340 -0.002 0.000 0.199 182 R C 1.255 177.443 176.300 -0.188 0.000 1.000 182 R CA 0.606 56.597 56.100 -0.181 0.000 1.023 182 R CB -0.112 30.100 30.300 -0.146 0.000 0.908 182 R HN 0.749 nan 8.270 nan 0.000 0.473 183 G N 0.190 108.901 108.800 -0.148 0.000 2.148 183 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.203 183 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.203 183 G C -0.320 174.436 174.900 -0.239 0.000 0.993 183 G CA -0.554 44.439 45.100 -0.179 0.000 0.661 183 G HN 0.351 nan 8.290 nan 0.000 0.518 184 H N 0.711 119.750 119.070 -0.052 0.000 2.610 184 H HA 0.452 5.007 4.556 -0.002 0.000 0.336 184 H C 1.502 176.805 175.328 -0.041 0.000 1.087 184 H CA 1.058 57.077 56.048 -0.049 0.000 1.405 184 H CB 1.571 31.307 29.762 -0.044 0.000 1.460 184 H HN 0.390 nan 8.280 nan 0.000 0.538 185 T N -0.024 114.569 114.554 0.065 0.000 2.989 185 T HA 0.137 4.486 4.350 -0.002 0.000 0.250 185 T C 0.868 175.572 174.700 0.008 0.000 0.981 185 T CA -0.281 61.850 62.100 0.051 0.000 0.980 185 T CB 0.591 69.491 68.868 0.053 0.000 1.133 185 T HN 0.334 nan 8.240 nan 0.000 0.489 186 R N 1.464 121.891 120.500 -0.123 0.000 2.296 186 R HA 0.597 4.936 4.340 -0.002 0.000 0.327 186 R C -0.971 174.953 176.300 -0.628 0.000 1.137 186 R CA -0.144 55.598 56.100 -0.597 0.000 1.020 186 R CB 0.229 30.240 30.300 -0.481 0.000 1.110 186 R HN 0.444 nan 8.270 nan 0.000 0.499 187 I N 1.457 121.702 120.570 -0.541 0.000 2.465 187 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 187 I C 0.628 176.727 176.117 -0.030 0.000 1.014 187 I CA -0.695 60.497 61.300 -0.180 0.000 1.093 187 I CB 2.186 40.245 38.000 0.099 0.000 1.267 187 I HN 0.546 nan 8.210 nan 0.000 0.431 188 G N 3.848 112.573 108.800 -0.125 0.000 2.735 188 G HA2 0.872 4.831 3.960 -0.002 0.000 0.301 188 G HA3 0.872 4.831 3.960 -0.002 0.000 0.301 188 G C -1.534 173.178 174.900 -0.312 0.000 1.279 188 G CA -0.710 44.336 45.100 -0.091 0.000 1.019 188 G HN 0.741 nan 8.290 nan 0.000 0.497 189 A N -0.121 122.462 122.820 -0.393 0.000 2.427 189 A HA 0.643 4.962 4.320 -0.002 0.000 0.298 189 A C -1.140 176.314 177.584 -0.217 0.000 1.036 189 A CA -0.470 51.299 52.037 -0.447 0.000 0.701 189 A CB 1.249 19.726 19.000 -0.872 0.000 1.250 189 A HN 0.511 nan 8.150 nan 0.000 0.412 190 I N 3.578 124.065 120.570 -0.138 0.000 2.362 190 I HA 0.554 4.723 4.170 -0.002 0.000 0.289 190 I C 0.179 176.245 176.117 -0.086 0.000 0.994 190 I CA -0.639 60.611 61.300 -0.084 0.000 1.158 190 I CB 0.864 38.837 38.000 -0.044 0.000 1.315 190 I HN 0.547 nan 8.210 nan 0.000 0.451 191 V N 2.584 122.448 119.914 -0.084 0.000 3.113 191 V HA 1.001 5.120 4.120 -0.002 0.000 0.316 191 V C 0.469 176.519 176.094 -0.073 0.000 1.125 191 V CA -0.637 61.608 62.300 -0.093 0.000 1.026 191 V CB 1.254 33.015 31.823 -0.103 0.000 1.080 191 V HN 0.756 nan 8.190 nan 0.000 0.444 192 G N -0.100 108.651 108.800 -0.082 0.000 2.489 192 G HA2 0.341 4.300 3.960 -0.002 0.000 0.271 192 G HA3 0.341 4.300 3.960 -0.002 0.000 0.271 192 G C 0.293 175.164 174.900 -0.048 0.000 1.427 192 G CA 0.094 45.157 45.100 -0.062 0.000 1.057 192 G HN 1.349 nan 8.290 nan 0.000 0.532 193 S N -0.594 115.085 115.700 -0.035 0.000 2.810 193 S HA 0.130 4.599 4.470 -0.002 0.000 0.329 193 S C 1.747 176.331 174.600 -0.026 0.000 1.231 193 S CA 0.435 58.620 58.200 -0.024 0.000 1.042 193 S CB 0.169 63.361 63.200 -0.014 0.000 0.756 193 S HN 1.165 nan 8.310 nan 0.000 0.504 194 A N 5.238 128.046 122.820 -0.021 0.000 2.024 194 A HA 0.030 4.349 4.320 -0.002 0.000 0.220 194 A C 2.200 179.777 177.584 -0.013 0.000 1.164 194 A CA 1.777 53.802 52.037 -0.019 0.000 0.643 194 A CB -1.235 17.758 19.000 -0.012 0.000 0.806 194 A HN 1.083 nan 8.150 nan 0.000 0.451 195 G N -0.541 108.255 108.800 -0.007 0.000 2.443 195 G HA2 0.124 4.083 3.960 -0.002 0.000 0.219 195 G HA3 0.124 4.083 3.960 -0.002 0.000 0.219 195 G C 0.723 175.624 174.900 0.002 0.000 1.131 195 G CA 0.125 45.225 45.100 0.000 0.000 0.775 195 G HN 0.446 nan 8.290 nan 0.000 0.547 196 L N 0.482 121.702 121.223 -0.006 0.000 2.461 196 L HA 0.115 4.454 4.340 -0.002 0.000 0.272 196 L C 1.977 178.837 176.870 -0.017 0.000 1.197 196 L CA -0.403 54.433 54.840 -0.006 0.000 0.836 196 L CB 0.786 42.834 42.059 -0.019 0.000 1.105 196 L HN 0.093 nan 8.230 nan 0.000 0.477 197 M N 1.057 120.651 119.600 -0.010 0.000 2.108 197 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 197 M C 2.071 178.345 176.300 -0.044 0.000 1.066 197 M CA 2.532 57.822 55.300 -0.016 0.000 1.107 197 M CB -0.111 32.485 32.600 -0.005 0.000 1.356 197 M HN 0.998 nan 8.290 nan 0.000 0.406 198 T N -1.953 112.558 114.554 -0.071 0.000 2.737 198 T HA -0.066 4.283 4.350 -0.002 0.000 0.265 198 T C 1.824 176.424 174.700 -0.166 0.000 1.038 198 T CA 1.713 63.731 62.100 -0.138 0.000 1.144 198 T CB -0.757 68.001 68.868 -0.184 0.000 0.866 198 T HN 0.403 nan 8.240 nan 0.000 0.434 199 S N 1.458 117.080 115.700 -0.130 0.000 2.359 199 S HA -0.073 4.396 4.470 -0.002 0.000 0.224 199 S C 2.209 176.761 174.600 -0.080 0.000 1.035 199 S CA 1.339 59.468 58.200 -0.118 0.000 1.018 199 S CB -0.377 62.775 63.200 -0.080 0.000 0.876 199 S HN 0.445 nan 8.310 nan 0.000 0.448 200 R N 1.063 121.533 120.500 -0.051 0.000 2.070 200 R HA -0.054 4.285 4.340 -0.002 0.000 0.233 200 R C 2.339 178.630 176.300 -0.014 0.000 1.137 200 R CA 1.577 57.664 56.100 -0.022 0.000 0.945 200 R CB -0.201 30.093 30.300 -0.011 0.000 0.845 200 R HN 0.483 nan 8.270 nan 0.000 0.430 201 E N -0.564 119.620 120.200 -0.027 0.000 2.153 201 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 201 E C 2.109 178.706 176.600 -0.006 0.000 0.988 201 E CA 0.973 57.367 56.400 -0.009 0.000 0.811 201 E CB 0.034 29.728 29.700 -0.010 0.000 0.746 201 E HN 0.279 nan 8.360 nan 0.000 0.466 202 R N 0.160 120.618 120.500 -0.071 0.000 2.090 202 R HA -0.073 4.266 4.340 -0.002 0.000 0.228 202 R C 2.311 178.640 176.300 0.048 0.000 1.110 202 R CA 0.522 56.583 56.100 -0.065 0.000 0.973 202 R CB -0.216 29.896 30.300 -0.313 0.000 0.869 202 R HN 0.076 nan 8.270 nan 0.000 0.440 203 L N 1.772 123.010 121.223 0.026 0.000 2.017 203 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 203 L C 2.327 179.309 176.870 0.188 0.000 1.073 203 L CA 1.808 56.706 54.840 0.097 0.000 0.745 203 L CB -0.440 41.646 42.059 0.044 0.000 0.894 203 L HN 0.030 nan 8.230 nan 0.000 0.432 204 K N -0.980 119.485 120.400 0.109 0.000 2.044 204 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 204 K C 1.979 178.641 176.600 0.103 0.000 1.049 204 K CA 1.776 58.119 56.287 0.094 0.000 0.927 204 K CB -0.728 31.804 32.500 0.054 0.000 0.713 204 K HN 0.455 nan 8.250 nan 0.000 0.443 205 G N 0.637 109.505 108.800 0.113 0.000 2.440 205 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 205 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 205 G C 1.329 176.310 174.900 0.134 0.000 1.154 205 G CA 0.831 45.996 45.100 0.108 0.000 0.767 205 G HN 0.458 nan 8.290 nan 0.000 0.552 206 F N 1.794 121.772 119.950 0.046 0.000 2.063 206 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 206 F C 2.859 178.687 175.800 0.047 0.000 1.109 206 F CA 2.207 60.236 58.000 0.049 0.000 1.212 206 F CB -0.254 38.781 39.000 0.057 0.000 0.973 206 F HN 0.014 nan 8.300 nan 0.000 0.480 207 R N 0.193 120.664 120.500 -0.048 0.000 2.091 207 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 207 R C 2.465 178.681 176.300 -0.139 0.000 1.136 207 R CA 1.258 57.264 56.100 -0.157 0.000 0.959 207 R CB -0.933 29.392 30.300 0.042 0.000 0.856 207 R HN 0.465 nan 8.270 nan 0.000 0.437 208 A N 1.145 123.928 122.820 -0.062 0.000 1.933 208 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 208 A C 2.348 179.887 177.584 -0.076 0.000 1.175 208 A CA 1.622 53.630 52.037 -0.049 0.000 0.628 208 A CB -0.506 18.485 19.000 -0.014 0.000 0.814 208 A HN 0.398 nan 8.150 nan 0.000 0.444 209 A N -1.009 121.750 122.820 -0.101 0.000 1.898 209 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 209 A C 2.164 179.665 177.584 -0.138 0.000 1.181 209 A CA 1.808 53.784 52.037 -0.102 0.000 0.620 209 A CB -0.416 18.533 19.000 -0.084 0.000 0.819 209 A HN 0.417 nan 8.150 nan 0.000 0.442 210 M N -0.712 118.742 119.600 -0.244 0.000 2.200 210 M HA -0.037 4.442 4.480 -0.002 0.000 0.265 210 M C 2.405 178.629 176.300 -0.126 0.000 1.066 210 M CA 1.403 56.564 55.300 -0.231 0.000 1.127 210 M CB -1.442 30.908 32.600 -0.417 0.000 1.379 210 M HN 0.440 nan 8.290 nan 0.000 0.420 211 S N 0.677 116.307 115.700 -0.117 0.000 2.353 211 S HA -0.085 4.384 4.470 -0.002 0.000 0.222 211 S C 1.982 176.553 174.600 -0.048 0.000 1.035 211 S CA 1.556 59.715 58.200 -0.067 0.000 1.025 211 S CB -0.168 62.998 63.200 -0.056 0.000 0.902 211 S HN 0.537 nan 8.310 nan 0.000 0.440 212 A N 0.618 123.409 122.820 -0.049 0.000 2.019 212 A HA 0.151 4.469 4.320 -0.002 0.000 0.219 212 A C 2.077 179.642 177.584 -0.031 0.000 1.164 212 A CA 1.710 53.725 52.037 -0.035 0.000 0.644 212 A CB -0.715 18.265 19.000 -0.034 0.000 0.805 212 A HN 0.601 nan 8.150 nan 0.000 0.449 213 A N -1.857 120.941 122.820 -0.037 0.000 2.251 213 A HA 0.423 4.742 4.320 -0.002 0.000 0.209 213 A C 1.760 179.334 177.584 -0.017 0.000 1.187 213 A CA 1.109 53.130 52.037 -0.027 0.000 0.823 213 A CB -0.860 18.123 19.000 -0.028 0.000 0.846 213 A HN 1.845 nan 8.150 nan 0.000 0.486 214 G N -0.867 107.921 108.800 -0.020 0.000 2.160 214 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.251 214 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.251 214 G C -0.016 174.885 174.900 0.001 0.000 1.008 214 G CA 0.436 45.530 45.100 -0.011 0.000 0.724 214 G HN 0.459 nan 8.290 nan 0.000 0.514 215 L N 1.812 123.035 121.223 0.001 0.000 2.264 215 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 215 L C -1.446 175.449 176.870 0.042 0.000 1.044 215 L CA -2.134 52.727 54.840 0.035 0.000 0.807 215 L CB 1.369 43.454 42.059 0.044 0.000 1.192 215 L HN -0.024 nan 8.230 nan 0.000 0.425 216 P HA 0.076 nan 4.420 nan 0.000 0.275 216 P C -0.886 176.464 177.300 0.084 0.000 1.228 216 P CA -0.206 62.914 63.100 0.034 0.000 0.786 216 P CB 1.934 33.637 31.700 0.005 0.000 0.927 217 V N 3.858 123.781 119.914 0.016 0.000 2.407 217 V HA 0.404 4.523 4.120 -0.002 0.000 0.291 217 V C -0.191 175.779 176.094 -0.207 0.000 1.018 217 V CA -0.975 61.364 62.300 0.065 0.000 0.842 217 V CB 1.048 33.007 31.823 0.226 0.000 0.996 217 V HN 0.366 nan 8.190 nan 0.000 0.426 218 R N 4.760 124.806 120.500 -0.758 0.000 2.401 218 R HA 0.291 4.630 4.340 -0.002 0.000 0.299 218 R C 1.304 177.394 176.300 -0.350 0.000 1.064 218 R CA -0.183 55.472 56.100 -0.743 0.000 1.000 218 R CB 0.660 30.157 30.300 -1.337 0.000 0.973 218 R HN 0.727 nan 8.270 nan 0.000 0.438 219 Q N 2.473 122.170 119.800 -0.172 0.000 2.217 219 Q HA -0.236 4.103 4.340 -0.002 0.000 0.209 219 Q C 1.081 177.067 176.000 -0.024 0.000 0.988 219 Q CA 1.686 57.460 55.803 -0.049 0.000 0.878 219 Q CB 0.134 28.846 28.738 -0.044 0.000 0.909 219 Q HN 0.701 nan 8.270 nan 0.000 0.424 220 E N -1.598 118.547 120.200 -0.092 0.000 2.516 220 E HA -0.157 4.192 4.350 -0.002 0.000 0.199 220 E C 0.889 177.591 176.600 0.169 0.000 1.069 220 E CA 0.365 56.766 56.400 0.001 0.000 0.876 220 E CB -0.297 29.386 29.700 -0.029 0.000 0.843 220 E HN 0.382 nan 8.360 nan 0.000 0.530 221 W N 1.179 122.496 121.300 0.029 0.000 3.139 221 W HA 0.283 4.943 4.660 0.000 0.000 0.260 221 W C 0.579 177.075 176.519 -0.038 0.000 1.312 221 W CA -0.679 56.678 57.345 0.020 0.000 1.606 221 W CB 0.144 29.648 29.460 0.072 0.000 1.118 221 W HN -0.077 nan 8.180 nan 0.000 0.675 222 I N 0.588 121.252 120.570 0.157 0.000 2.412 222 I HA 0.560 4.729 4.170 -0.002 0.000 0.296 222 I C 0.190 176.318 176.117 0.019 0.000 0.987 222 I CA -0.905 60.412 61.300 0.028 0.000 1.180 222 I CB 0.679 38.696 38.000 0.029 0.000 1.340 222 I HN -0.268 nan 8.210 nan 0.000 0.455 223 A N 4.480 127.290 122.820 -0.016 0.000 2.498 223 A HA 0.963 5.282 4.320 -0.002 0.000 0.298 223 A C -0.782 176.784 177.584 -0.030 0.000 1.075 223 A CA -0.429 51.601 52.037 -0.011 0.000 0.714 223 A CB 2.026 21.025 19.000 -0.002 0.000 1.299 223 A HN 0.856 nan 8.150 nan 0.000 0.407 232 G N 2.196 110.985 108.800 -0.018 0.000 2.143 232 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.249 232 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.249 232 G C 0.612 175.508 174.900 -0.006 0.000 0.981 232 G CA 0.900 45.992 45.100 -0.015 0.000 0.665 232 G HN 0.427 nan 8.290 nan 0.000 0.528 233 R N 0.233 120.730 120.500 -0.005 0.000 2.083 233 R HA -0.115 4.223 4.340 -0.002 0.000 0.237 233 R C 2.015 178.317 176.300 0.003 0.000 1.137 233 R CA 2.168 58.268 56.100 -0.000 0.000 0.951 233 R CB -0.306 29.992 30.300 -0.003 0.000 0.851 233 R HN 0.373 nan 8.270 nan 0.000 0.434 234 D N -0.645 119.756 120.400 0.001 0.000 2.144 234 D HA -0.095 4.544 4.640 -0.002 0.000 0.199 234 D C 1.719 178.023 176.300 0.007 0.000 0.984 234 D CA 1.503 55.505 54.000 0.004 0.000 0.834 234 D CB -0.536 40.265 40.800 0.002 0.000 0.955 234 D HN 0.526 nan 8.370 nan 0.000 0.465 235 G N 0.757 109.559 108.800 0.003 0.000 2.421 235 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.216 235 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.216 235 G C 1.723 176.629 174.900 0.011 0.000 1.171 235 G CA 1.253 46.356 45.100 0.005 0.000 0.775 235 G HN 0.396 nan 8.290 nan 0.000 0.543 236 A N 0.876 123.701 122.820 0.008 0.000 1.877 236 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 236 A C 2.406 180.002 177.584 0.020 0.000 1.186 236 A CA 1.314 53.358 52.037 0.013 0.000 0.620 236 A CB -0.443 18.564 19.000 0.013 0.000 0.822 236 A HN 0.357 nan 8.150 nan 0.000 0.443 237 I N -0.334 120.247 120.570 0.019 0.000 2.194 237 I HA -0.338 3.831 4.170 -0.002 0.000 0.246 237 I C 2.614 178.748 176.117 0.028 0.000 1.093 237 I CA 2.154 63.467 61.300 0.022 0.000 1.355 237 I CB -0.266 37.744 38.000 0.017 0.000 1.046 237 I HN 0.456 nan 8.210 nan 0.000 0.413 238 K N 0.853 121.269 120.400 0.028 0.000 2.057 238 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 238 K C 2.123 178.756 176.600 0.055 0.000 1.050 238 K CA 1.711 58.020 56.287 0.036 0.000 0.935 238 K CB -0.059 32.459 32.500 0.029 0.000 0.715 238 K HN 0.303 nan 8.250 nan 0.000 0.439 239 V N 0.130 120.080 119.914 0.060 0.000 2.809 239 V HA -0.057 4.062 4.120 -0.002 0.000 0.256 239 V C 1.622 177.770 176.094 0.090 0.000 1.080 239 V CA 1.230 63.589 62.300 0.099 0.000 1.102 239 V CB -0.284 31.606 31.823 0.111 0.000 0.705 239 V HN 0.262 nan 8.190 nan 0.000 0.475 240 L N 1.385 122.640 121.223 0.052 0.000 2.558 240 L HA 0.098 4.437 4.340 -0.002 0.000 0.225 240 L C 2.133 179.031 176.870 0.047 0.000 1.128 240 L CA 1.163 56.026 54.840 0.039 0.000 0.868 240 L CB -0.311 41.763 42.059 0.025 0.000 1.006 240 L HN 0.622 nan 8.230 nan 0.000 0.454 241 T N -3.717 110.870 114.554 0.054 0.000 3.134 241 T HA 0.241 4.590 4.350 -0.002 0.000 0.260 241 T C 0.972 175.711 174.700 0.065 0.000 1.027 241 T CA -0.054 62.076 62.100 0.051 0.000 0.913 241 T CB 0.062 68.954 68.868 0.039 0.000 1.046 241 T HN 0.150 nan 8.240 nan 0.000 0.553 245 R N 0.118 120.730 120.500 0.186 0.000 2.756 245 R HA 0.441 4.779 4.340 -0.002 0.000 0.264 245 R C -2.288 173.942 176.300 -0.117 0.000 1.026 245 R CA -0.697 55.457 56.100 0.089 0.000 1.121 245 R CB -0.154 30.176 30.300 0.049 0.000 0.999 245 R HN -0.097 nan 8.270 nan 0.000 0.449 246 P HA 0.018 nan 4.420 nan 0.000 0.272 246 P C -0.042 177.121 177.300 -0.229 0.000 1.223 246 P CA -0.267 62.521 63.100 -0.521 0.000 0.784 246 P CB 0.973 32.290 31.700 -0.638 0.000 0.923 247 T N -2.218 112.238 114.554 -0.164 0.000 3.060 247 T HA 0.496 4.845 4.350 -0.002 0.000 0.249 247 T C 0.584 175.197 174.700 -0.145 0.000 1.079 247 T CA -0.013 62.075 62.100 -0.020 0.000 1.013 247 T CB 0.066 69.056 68.868 0.203 0.000 0.975 247 T HN 0.587 nan 8.240 nan 0.000 0.518 248 A N 0.924 123.576 122.820 -0.280 0.000 2.539 248 A HA 0.738 5.057 4.320 -0.002 0.000 0.296 248 A C -1.832 175.634 177.584 -0.197 0.000 1.073 248 A CA -0.784 51.031 52.037 -0.369 0.000 0.700 248 A CB 1.443 20.005 19.000 -0.730 0.000 1.296 248 A HN 0.182 nan 8.150 nan 0.000 0.405 249 L N 1.226 122.381 121.223 -0.115 0.000 2.386 249 L HA 0.592 4.931 4.340 -0.002 0.000 0.271 249 L C -0.624 176.235 176.870 -0.017 0.000 0.993 249 L CA -0.554 54.244 54.840 -0.070 0.000 0.819 249 L CB 1.509 43.542 42.059 -0.042 0.000 1.294 249 L HN 0.775 nan 8.230 nan 0.000 0.414 250 L N 2.967 124.172 121.223 -0.029 0.000 2.292 250 L HA 0.698 5.037 4.340 -0.002 0.000 0.284 250 L C 0.151 177.022 176.870 0.001 0.000 1.065 250 L CA 0.316 55.173 54.840 0.028 0.000 0.806 250 L CB 1.337 43.434 42.059 0.064 0.000 1.175 250 L HN 0.813 nan 8.230 nan 0.000 0.431 251 T N 0.398 114.992 114.554 0.066 0.000 2.823 251 T HA 0.391 4.739 4.350 -0.002 0.000 0.279 251 T C 0.850 175.605 174.700 0.092 0.000 0.998 251 T CA -0.075 62.054 62.100 0.050 0.000 0.994 251 T CB 1.341 70.246 68.868 0.060 0.000 0.960 251 T HN 0.690 nan 8.240 nan 0.000 0.448 252 S N 1.152 116.846 115.700 -0.011 0.000 2.562 252 S HA 0.307 4.776 4.470 -0.002 0.000 0.221 252 S C 0.776 175.307 174.600 -0.114 0.000 0.975 252 S CA 0.092 58.214 58.200 -0.130 0.000 0.918 252 S CB -0.644 62.419 63.200 -0.229 0.000 0.772 252 S HN 1.374 nan 8.310 nan 0.000 0.531 253 S N -0.089 115.615 115.700 0.007 0.000 2.636 253 S HA 0.357 4.826 4.470 -0.002 0.000 0.266 253 S C 0.419 175.070 174.600 0.085 0.000 1.147 253 S CA -0.254 57.974 58.200 0.046 0.000 0.815 253 S CB 0.102 63.250 63.200 -0.087 0.000 1.119 253 S HN 0.490 nan 8.310 nan 0.000 0.470 254 H N 0.607 119.724 119.070 0.078 0.000 2.421 254 H HA 0.170 4.725 4.556 -0.002 0.000 0.298 254 H C 1.968 177.401 175.328 0.176 0.000 1.087 254 H CA 1.521 57.651 56.048 0.136 0.000 1.330 254 H CB -0.129 29.722 29.762 0.149 0.000 1.388 254 H HN 0.567 nan 8.280 nan 0.000 0.526 255 R N 0.609 120.852 120.500 -0.428 0.000 2.115 255 R HA 0.081 4.420 4.340 -0.002 0.000 0.226 255 R C 1.953 178.203 176.300 -0.084 0.000 1.100 255 R CA 1.188 57.122 56.100 -0.277 0.000 0.980 255 R CB -0.097 29.989 30.300 -0.357 0.000 0.875 255 R HN 0.445 nan 8.270 nan 0.000 0.445 256 I N -0.127 120.405 120.570 -0.064 0.000 2.500 256 I HA -0.176 3.993 4.170 -0.002 0.000 0.252 256 I C 1.640 177.775 176.117 0.031 0.000 1.142 256 I CA 1.066 62.354 61.300 -0.020 0.000 1.451 256 I CB -0.105 37.876 38.000 -0.032 0.000 1.093 256 I HN 0.217 nan 8.210 nan 0.000 0.430 257 T N 0.441 115.043 114.554 0.080 0.000 2.708 257 T HA -0.191 4.157 4.350 -0.002 0.000 0.266 257 T C 1.667 176.468 174.700 0.169 0.000 1.037 257 T CA 1.441 63.629 62.100 0.146 0.000 1.146 257 T CB -0.292 68.696 68.868 0.200 0.000 0.865 257 T HN 0.422 nan 8.240 nan 0.000 0.435 258 E N 0.674 120.975 120.200 0.168 0.000 2.086 258 E HA -0.149 4.200 4.350 -0.002 0.000 0.200 258 E C 2.562 179.168 176.600 0.010 0.000 1.012 258 E CA 1.141 57.569 56.400 0.047 0.000 0.812 258 E CB -0.519 29.177 29.700 -0.006 0.000 0.743 258 E HN 0.562 nan 8.360 nan 0.000 0.453 259 G N 1.043 109.851 108.800 0.012 0.000 2.418 259 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 259 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 259 G C 1.701 176.609 174.900 0.014 0.000 1.158 259 G CA 0.906 46.007 45.100 0.002 0.000 0.771 259 G HN 0.362 nan 8.290 nan 0.000 0.545 260 A N 0.500 123.338 122.820 0.030 0.000 1.930 260 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 260 A C 2.425 180.040 177.584 0.051 0.000 1.175 260 A CA 1.802 53.862 52.037 0.040 0.000 0.627 260 A CB -0.319 18.710 19.000 0.049 0.000 0.815 260 A HN 0.273 nan 8.150 nan 0.000 0.443 261 M N -0.445 119.187 119.600 0.052 0.000 2.108 261 M HA -0.215 4.264 4.480 -0.002 0.000 0.261 261 M C 2.164 178.472 176.300 0.013 0.000 1.066 261 M CA 1.642 56.961 55.300 0.032 0.000 1.107 261 M CB -1.529 31.070 32.600 -0.001 0.000 1.356 261 M HN 0.536 nan 8.290 nan 0.000 0.406 262 Q N -0.491 119.308 119.800 -0.001 0.000 2.119 262 Q HA -0.034 4.305 4.340 -0.002 0.000 0.201 262 Q C 2.236 178.240 176.000 0.008 0.000 0.972 262 Q CA 1.659 57.458 55.803 -0.007 0.000 0.847 262 Q CB -0.224 28.504 28.738 -0.016 0.000 0.903 262 Q HN 0.588 nan 8.270 nan 0.000 0.433 263 A N 0.633 123.463 122.820 0.016 0.000 1.902 263 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 263 A C 2.020 179.622 177.584 0.029 0.000 1.181 263 A CA 1.052 53.101 52.037 0.021 0.000 0.623 263 A CB -0.697 18.317 19.000 0.023 0.000 0.818 263 A HN 0.304 nan 8.150 nan 0.000 0.443 264 L N 0.515 121.763 121.223 0.042 0.000 1.989 264 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 264 L C 2.459 179.355 176.870 0.044 0.000 1.071 264 L CA 1.966 56.839 54.840 0.054 0.000 0.749 264 L CB -0.712 41.400 42.059 0.088 0.000 0.890 264 L HN 0.768 nan 8.230 nan 0.000 0.431 265 N N -0.970 117.753 118.700 0.037 0.000 2.412 265 N HA -0.070 4.669 4.740 -0.002 0.000 0.184 265 N C 1.570 177.092 175.510 0.020 0.000 1.101 265 N CA 0.339 53.407 53.050 0.029 0.000 0.881 265 N CB 0.248 38.752 38.487 0.028 0.000 0.969 265 N HN 0.122 nan 8.380 nan 0.000 0.459 266 V N 1.438 121.362 119.914 0.017 0.000 2.427 266 V HA -0.118 4.001 4.120 -0.002 0.000 0.248 266 V C 2.225 178.330 176.094 0.018 0.000 1.051 266 V CA 1.242 63.550 62.300 0.014 0.000 1.048 266 V CB -0.278 31.552 31.823 0.011 0.000 0.666 266 V HN 0.364 nan 8.190 nan 0.000 0.456 267 L N -0.318 120.918 121.223 0.022 0.000 2.529 267 L HA 0.297 4.636 4.340 -0.002 0.000 0.223 267 L C 1.678 178.563 176.870 0.025 0.000 1.113 267 L CA 0.871 55.725 54.840 0.024 0.000 0.861 267 L CB -0.115 41.960 42.059 0.027 0.000 1.012 267 L HN 0.551 nan 8.230 nan 0.000 0.461 268 G N 0.583 109.399 108.800 0.027 0.000 2.132 268 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.234 268 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.234 268 G C 0.134 175.053 174.900 0.032 0.000 0.989 268 G CA -0.151 44.965 45.100 0.027 0.000 0.676 268 G HN 0.198 nan 8.290 nan 0.000 0.522 269 L N -0.650 120.596 121.223 0.038 0.000 2.399 269 L HA 0.686 5.025 4.340 -0.002 0.000 0.265 269 L C 0.987 177.893 176.870 0.059 0.000 1.089 269 L CA -0.958 53.907 54.840 0.043 0.000 0.802 269 L CB 1.012 43.095 42.059 0.042 0.000 1.180 269 L HN 0.077 nan 8.230 nan 0.000 0.454 270 R N 0.769 121.303 120.500 0.057 0.000 2.310 270 R HA 0.250 4.589 4.340 -0.002 0.000 0.324 270 R C -1.002 175.349 176.300 0.085 0.000 0.955 270 R CA -0.652 55.493 56.100 0.075 0.000 0.830 270 R CB 1.212 31.540 30.300 0.047 0.000 1.154 270 R HN 0.385 nan 8.270 nan 0.000 0.458 271 Y N 2.976 123.302 120.300 0.045 0.000 2.712 271 Y HA 0.167 4.716 4.550 -0.002 0.000 0.333 271 Y C 1.118 177.053 175.900 0.058 0.000 1.225 271 Y CA 2.099 60.231 58.100 0.054 0.000 1.499 271 Y CB 0.404 38.905 38.460 0.069 0.000 1.288 271 Y HN 0.886 nan 8.280 nan 0.000 0.575 272 G N 4.547 112.849 108.800 -0.830 0.000 3.138 272 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.247 272 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.247 272 G C -1.519 173.266 174.900 -0.193 0.000 1.642 272 G CA -0.155 44.653 45.100 -0.486 0.000 1.087 272 G HN 0.526 nan 8.290 nan 0.000 0.558 273 P HA 0.085 nan 4.420 nan 0.000 0.216 273 P C 1.005 178.296 177.300 -0.015 0.000 1.150 273 P CA 1.948 65.026 63.100 -0.037 0.000 0.837 273 P CB -0.085 31.603 31.700 -0.020 0.000 0.786 274 D N -1.548 118.844 120.400 -0.013 0.000 2.259 274 D HA 0.060 4.699 4.640 -0.002 0.000 0.216 274 D C 0.348 176.649 176.300 0.003 0.000 0.961 274 D CA 0.864 54.867 54.000 0.004 0.000 0.878 274 D CB 0.335 41.144 40.800 0.015 0.000 1.009 274 D HN -0.006 nan 8.370 nan 0.000 0.490 275 V N 1.317 121.223 119.914 -0.014 0.000 2.612 275 V HA 0.218 4.337 4.120 -0.002 0.000 0.301 275 V C -0.343 175.710 176.094 -0.068 0.000 1.059 275 V CA -0.821 61.465 62.300 -0.022 0.000 0.886 275 V CB 2.761 34.592 31.823 0.014 0.000 1.007 275 V HN -0.134 nan 8.190 nan 0.000 0.426 276 E N 3.646 123.779 120.200 -0.111 0.000 2.283 276 E HA 0.702 5.051 4.350 -0.002 0.000 0.267 276 E C -1.118 175.480 176.600 -0.004 0.000 1.045 276 E CA -0.599 55.732 56.400 -0.115 0.000 0.884 276 E CB 2.101 31.744 29.700 -0.094 0.000 1.106 276 E HN 0.534 nan 8.360 nan 0.000 0.408 277 I N 1.898 122.562 120.570 0.157 0.000 2.569 277 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 277 I C -0.871 175.339 176.117 0.155 0.000 1.088 277 I CA -1.087 60.314 61.300 0.169 0.000 1.047 277 I CB 1.934 40.078 38.000 0.240 0.000 1.237 277 I HN 0.232 nan 8.210 nan 0.000 0.421 278 V N 2.059 122.045 119.914 0.120 0.000 2.495 278 V HA 0.803 4.922 4.120 -0.002 0.000 0.298 278 V C -0.422 175.739 176.094 0.112 0.000 1.031 278 V CA -0.278 62.094 62.300 0.121 0.000 0.871 278 V CB 1.572 33.489 31.823 0.156 0.000 0.988 278 V HN 0.754 nan 8.190 nan 0.000 0.432 279 S N 3.832 119.581 115.700 0.082 0.000 2.599 279 S HA 0.798 5.267 4.470 -0.002 0.000 0.294 279 S C -0.842 173.828 174.600 0.116 0.000 1.094 279 S CA -0.596 57.675 58.200 0.117 0.000 0.931 279 S CB 1.460 64.693 63.200 0.056 0.000 1.093 279 S HN 0.637 nan 8.310 nan 0.000 0.488 280 F N 2.344 122.302 119.950 0.013 0.000 2.382 280 F HA 0.374 4.900 4.527 -0.001 0.000 0.331 280 F C 0.321 176.129 175.800 0.013 0.000 1.121 280 F CA 0.515 58.522 58.000 0.012 0.000 1.183 280 F CB 0.605 39.602 39.000 -0.006 0.000 1.207 280 F HN 0.587 nan 8.300 nan 0.000 0.555 281 D N 1.354 121.835 120.400 0.134 0.000 7.225 281 D HA -0.202 4.437 4.640 -0.002 0.000 0.244 281 D C -1.293 174.970 176.300 -0.061 0.000 2.037 281 D CA -0.085 53.963 54.000 0.079 0.000 1.877 281 D CB -0.499 40.402 40.800 0.168 0.000 0.736 281 D HN 0.431 nan 8.370 nan 0.000 0.444 282 N N 2.881 121.521 118.700 -0.101 0.000 2.719 282 N HA 0.191 4.930 4.740 -0.002 0.000 0.243 282 N C -0.570 174.813 175.510 -0.211 0.000 1.104 282 N CA -0.278 52.676 53.050 -0.160 0.000 0.981 282 N CB 0.245 38.652 38.487 -0.133 0.000 1.290 282 N HN 0.322 nan 8.380 nan 0.000 0.513 283 L N 3.964 124.983 121.223 -0.340 0.000 2.312 283 L HA 0.363 4.702 4.340 -0.002 0.000 0.281 283 L C -1.058 175.494 176.870 -0.530 0.000 1.070 283 L CA -1.526 53.066 54.840 -0.414 0.000 0.805 283 L CB 1.262 43.007 42.059 -0.523 0.000 1.174 283 L HN 0.246 nan 8.230 nan 0.000 0.434 284 P HA -0.192 nan 4.420 nan 0.000 0.217 284 P C 1.545 178.294 177.300 -0.919 0.000 1.151 284 P CA 1.555 64.385 63.100 -0.450 0.000 0.849 284 P CB -0.048 31.544 31.700 -0.179 0.000 0.787 285 W N -1.332 119.542 121.300 -0.710 0.000 2.519 285 W HA 0.005 4.663 4.660 -0.002 0.000 0.266 285 W C 1.427 177.503 176.519 -0.738 0.000 1.253 285 W CA 0.485 57.251 57.345 -0.965 0.000 1.274 285 W CB -1.604 27.685 29.460 -0.285 0.000 1.114 285 W HN -0.042 nan 8.180 nan 0.000 0.596 286 M N 1.583 120.458 119.600 -1.207 0.000 2.267 286 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 286 M C 2.446 178.353 176.300 -0.655 0.000 1.063 286 M CA 2.225 56.942 55.300 -0.972 0.000 1.090 286 M CB -0.576 31.439 32.600 -0.974 0.000 1.392 286 M HN 0.069 nan 8.290 nan 0.000 0.422 287 A N -0.671 121.670 122.820 -0.799 0.000 2.235 287 A HA -0.008 4.311 4.320 -0.002 0.000 0.208 287 A C 1.242 178.701 177.584 -0.209 0.000 1.172 287 A CA 0.722 52.349 52.037 -0.683 0.000 0.786 287 A CB -0.627 17.976 19.000 -0.663 0.000 0.804 287 A HN 0.419 nan 8.150 nan 0.000 0.479 288 F N -0.956 118.936 119.950 -0.096 0.000 2.749 288 F HA 0.303 4.829 4.527 -0.002 0.000 0.300 288 F C 0.578 176.392 175.800 0.023 0.000 1.103 288 F CA -1.225 56.770 58.000 -0.008 0.000 1.342 288 F CB -0.487 38.546 39.000 0.056 0.000 1.098 288 F HN -0.002 nan 8.300 nan 0.000 0.586 289 L N 0.241 121.558 121.223 0.156 0.000 2.468 289 L HA 0.227 4.566 4.340 -0.002 0.000 0.254 289 L C -0.186 176.811 176.870 0.212 0.000 1.171 289 L CA -0.255 54.682 54.840 0.162 0.000 0.809 289 L CB 0.322 42.392 42.059 0.019 0.000 1.155 289 L HN -0.073 nan 8.230 nan 0.000 0.473 290 D N 1.915 122.492 120.400 0.295 0.000 2.469 290 D HA 0.417 5.056 4.640 -0.002 0.000 0.251 290 D C -2.519 173.924 176.300 0.237 0.000 1.173 290 D CA -1.379 52.755 54.000 0.223 0.000 0.882 290 D CB 1.351 42.239 40.800 0.147 0.000 1.129 290 D HN 0.220 nan 8.370 nan 0.000 0.549 291 P HA 0.378 nan 4.420 nan 0.000 0.276 291 P C -2.690 174.756 177.300 0.244 0.000 1.252 291 P CA -1.637 61.561 63.100 0.163 0.000 0.802 291 P CB 0.095 31.858 31.700 0.104 0.000 1.035 292 P HA 0.083 nan 4.420 nan 0.000 0.265 292 P C -0.089 177.275 177.300 0.108 0.000 1.193 292 P CA 0.299 63.414 63.100 0.026 0.000 0.765 292 P CB 0.198 31.855 31.700 -0.072 0.000 0.823 293 L N 6.919 128.153 121.223 0.018 0.000 2.433 293 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 293 L C -2.065 174.840 176.870 0.058 0.000 1.128 293 L CA -1.725 53.152 54.840 0.061 0.000 0.875 293 L CB 0.506 42.502 42.059 -0.105 0.000 1.171 293 L HN 0.256 nan 8.230 nan 0.000 0.463 294 P HA 0.222 nan 4.420 nan 0.000 0.275 294 P C -1.386 175.793 177.300 -0.201 0.000 1.227 294 P CA -0.185 62.758 63.100 -0.262 0.000 0.781 294 P CB 1.277 32.663 31.700 -0.523 0.000 0.906 295 V N 1.565 121.272 119.914 -0.345 0.000 2.925 295 V HA 0.446 4.565 4.120 -0.002 0.000 0.311 295 V C -0.205 175.770 176.094 -0.198 0.000 1.104 295 V CA -1.200 60.982 62.300 -0.197 0.000 0.954 295 V CB 2.111 33.818 31.823 -0.193 0.000 1.022 295 V HN 0.397 nan 8.190 nan 0.000 0.427 296 V N 1.742 121.529 119.914 -0.212 0.000 2.368 296 V HA 0.484 4.603 4.120 -0.002 0.000 0.266 296 V C 0.111 176.054 176.094 -0.251 0.000 1.045 296 V CA 0.072 62.188 62.300 -0.307 0.000 0.899 296 V CB 0.960 32.345 31.823 -0.729 0.000 1.006 296 V HN 1.085 nan 8.190 nan 0.000 0.470 297 E N 5.315 125.420 120.200 -0.158 0.000 2.289 297 E HA 0.300 4.649 4.350 -0.002 0.000 0.278 297 E C -0.437 176.146 176.600 -0.029 0.000 1.032 297 E CA -0.436 55.910 56.400 -0.090 0.000 0.854 297 E CB 0.849 30.486 29.700 -0.105 0.000 1.046 297 E HN 0.841 nan 8.360 nan 0.000 0.409 298 Q N 4.246 124.074 119.800 0.045 0.000 2.230 298 Q HA 0.285 4.624 4.340 -0.002 0.000 0.253 298 Q C -2.044 173.983 176.000 0.045 0.000 0.919 298 Q CA -2.085 53.783 55.803 0.108 0.000 0.908 298 Q CB 1.589 30.491 28.738 0.273 0.000 1.245 298 Q HN 0.454 nan 8.270 nan 0.000 0.437 299 P HA -0.003 nan 4.420 nan 0.000 0.225 299 P C 0.686 177.956 177.300 -0.049 0.000 1.813 299 P CA 0.021 63.114 63.100 -0.013 0.000 1.013 299 P CB -0.217 31.481 31.700 -0.003 0.000 1.961 300 T N -0.169 114.324 114.554 -0.102 0.000 2.684 300 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 300 T C 1.817 176.402 174.700 -0.193 0.000 1.036 300 T CA 1.076 63.025 62.100 -0.252 0.000 1.148 300 T CB -0.468 68.181 68.868 -0.364 0.000 0.863 300 T HN 0.145 nan 8.240 nan 0.000 0.436 301 R N 0.503 120.926 120.500 -0.128 0.000 2.092 301 R HA 0.135 4.474 4.340 -0.002 0.000 0.231 301 R C 2.826 179.083 176.300 -0.072 0.000 1.119 301 R CA 1.330 57.372 56.100 -0.097 0.000 0.970 301 R CB -0.264 29.992 30.300 -0.072 0.000 0.864 301 R HN 0.297 nan 8.270 nan 0.000 0.440 302 R N 1.057 121.522 120.500 -0.059 0.000 2.096 302 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 302 R C 1.842 178.123 176.300 -0.033 0.000 1.127 302 R CA 1.310 57.386 56.100 -0.039 0.000 0.968 302 R CB -0.412 29.871 30.300 -0.028 0.000 0.861 302 R HN 0.175 nan 8.270 nan 0.000 0.440 303 I N -0.289 120.256 120.570 -0.041 0.000 2.127 303 I HA -0.238 3.931 4.170 -0.002 0.000 0.241 303 I C 2.335 178.434 176.117 -0.029 0.000 1.075 303 I CA 1.773 63.059 61.300 -0.024 0.000 1.334 303 I CB -0.765 37.219 38.000 -0.027 0.000 1.040 303 I HN 0.437 nan 8.210 nan 0.000 0.405 304 G N -0.327 108.439 108.800 -0.057 0.000 2.446 304 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 304 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 304 G C 1.553 176.433 174.900 -0.033 0.000 1.168 304 G CA 0.915 45.991 45.100 -0.041 0.000 0.771 304 G HN 0.446 nan 8.290 nan 0.000 0.551 305 Q N -0.220 119.559 119.800 -0.036 0.000 2.050 305 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 305 Q C 2.404 178.386 176.000 -0.030 0.000 0.980 305 Q CA 1.535 57.317 55.803 -0.034 0.000 0.840 305 Q CB -0.100 28.618 28.738 -0.034 0.000 0.898 305 Q HN 0.397 nan 8.270 nan 0.000 0.424 306 E N 0.228 120.416 120.200 -0.019 0.000 2.106 306 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 306 E C 1.872 178.467 176.600 -0.008 0.000 0.984 306 E CA 1.006 57.402 56.400 -0.006 0.000 0.806 306 E CB -0.279 29.423 29.700 0.004 0.000 0.750 306 E HN 0.485 nan 8.360 nan 0.000 0.458 307 A N 1.160 123.973 122.820 -0.013 0.000 1.877 307 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 307 A C 2.223 179.780 177.584 -0.045 0.000 1.186 307 A CA 1.945 53.972 52.037 -0.016 0.000 0.620 307 A CB -0.438 18.560 19.000 -0.004 0.000 0.822 307 A HN 0.198 nan 8.150 nan 0.000 0.443 308 M N -0.198 119.365 119.600 -0.060 0.000 2.117 308 M HA -0.093 4.386 4.480 -0.002 0.000 0.262 308 M C 2.053 178.266 176.300 -0.145 0.000 1.065 308 M CA 1.552 56.785 55.300 -0.111 0.000 1.114 308 M CB -0.509 32.031 32.600 -0.100 0.000 1.361 308 M HN 0.399 nan 8.290 nan 0.000 0.408 309 R N -0.953 119.487 120.500 -0.099 0.000 2.073 309 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 309 R C 2.381 178.643 176.300 -0.064 0.000 1.134 309 R CA 2.067 58.098 56.100 -0.115 0.000 0.952 309 R CB -0.603 29.680 30.300 -0.028 0.000 0.850 309 R HN 0.485 nan 8.270 nan 0.000 0.433 310 M N 0.531 120.142 119.600 0.018 0.000 2.117 310 M HA -0.178 4.301 4.480 -0.002 0.000 0.262 310 M C 2.043 178.341 176.300 -0.003 0.000 1.065 310 M CA 1.487 56.825 55.300 0.063 0.000 1.114 310 M CB -0.031 32.585 32.600 0.027 0.000 1.361 310 M HN 0.166 nan 8.290 nan 0.000 0.408 311 L N 0.568 121.743 121.223 -0.081 0.000 2.093 311 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 311 L C 1.995 178.764 176.870 -0.168 0.000 1.085 311 L CA 1.705 56.469 54.840 -0.126 0.000 0.755 311 L CB -0.413 41.549 42.059 -0.161 0.000 0.904 311 L HN 0.356 nan 8.230 nan 0.000 0.435 312 I N -1.551 118.869 120.570 -0.250 0.000 2.286 312 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 312 I C 2.387 178.395 176.117 -0.181 0.000 1.104 312 I CA 0.662 61.769 61.300 -0.322 0.000 1.397 312 I CB -0.527 37.216 38.000 -0.429 0.000 1.072 312 I HN 0.349 nan 8.210 nan 0.000 0.417 313 H N 0.518 119.550 119.070 -0.063 0.000 2.319 313 H HA -0.182 4.372 4.556 -0.002 0.000 0.299 313 H C 2.380 177.690 175.328 -0.029 0.000 1.092 313 H CA 1.702 57.731 56.048 -0.031 0.000 1.302 313 H CB -0.429 29.317 29.762 -0.027 0.000 1.373 313 H HN 0.342 nan 8.280 nan 0.000 0.497 314 M N -0.163 119.481 119.600 0.073 0.000 2.117 314 M HA -0.129 4.349 4.480 -0.002 0.000 0.262 314 M C 2.526 178.832 176.300 0.010 0.000 1.065 314 M CA 1.428 56.741 55.300 0.021 0.000 1.114 314 M CB -0.240 32.347 32.600 -0.022 0.000 1.361 314 M HN 0.103 nan 8.290 nan 0.000 0.408 315 I N -0.059 120.504 120.570 -0.010 0.000 2.202 315 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 315 I C 1.732 177.884 176.117 0.058 0.000 1.091 315 I CA 1.402 62.713 61.300 0.018 0.000 1.368 315 I CB -0.291 37.722 38.000 0.023 0.000 1.058 315 I HN 0.306 nan 8.210 nan 0.000 0.410 316 E N 0.601 120.839 120.200 0.064 0.000 2.479 316 E HA 0.125 4.474 4.350 -0.002 0.000 0.193 316 E C 1.070 177.712 176.600 0.070 0.000 1.049 316 E CA 0.419 56.865 56.400 0.077 0.000 0.870 316 E CB 0.272 30.023 29.700 0.085 0.000 0.944 316 E HN 0.537 nan 8.360 nan 0.000 0.492 317 G N 2.452 111.292 108.800 0.066 0.000 2.273 317 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.280 317 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.280 317 G C 0.760 175.698 174.900 0.063 0.000 1.047 317 G CA 0.877 46.011 45.100 0.056 0.000 0.869 317 G HN 0.402 nan 8.290 nan 0.000 0.502 318 T N -3.206 111.409 114.554 0.102 0.000 3.085 318 T HA 0.609 4.958 4.350 -0.002 0.000 0.264 318 T C 0.990 175.700 174.700 0.016 0.000 1.019 318 T CA 0.677 62.839 62.100 0.103 0.000 0.910 318 T CB 1.496 70.484 68.868 0.200 0.000 1.059 318 T HN 1.828 nan 8.240 nan 0.000 0.542 319 G N 0.478 109.287 108.800 0.014 0.000 2.523 319 G HA2 0.524 4.483 3.960 -0.002 0.000 0.291 319 G HA3 0.524 4.483 3.960 -0.002 0.000 0.291 319 G C -2.178 172.713 174.900 -0.015 0.000 1.450 319 G CA -0.923 44.126 45.100 -0.084 0.000 0.790 319 G HN 0.122 nan 8.290 nan 0.000 0.496 320 N N -0.440 118.237 118.700 -0.038 0.000 2.404 320 N HA 0.720 5.459 4.740 -0.002 0.000 0.297 320 N C 0.318 175.822 175.510 -0.010 0.000 1.163 320 N CA 0.040 53.081 53.050 -0.016 0.000 0.864 320 N CB 1.895 40.369 38.487 -0.022 0.000 1.247 320 N HN 0.891 nan 8.380 nan 0.000 0.510 321 A N 0.118 122.933 122.820 -0.008 0.000 2.462 321 A HA 0.480 4.799 4.320 -0.002 0.000 0.243 321 A C 0.455 178.032 177.584 -0.011 0.000 1.076 321 A CA 0.461 52.492 52.037 -0.010 0.000 0.773 321 A CB 0.031 19.021 19.000 -0.016 0.000 1.010 321 A HN 0.524 nan 8.150 nan 0.000 0.493 322 T N 0.041 114.590 114.554 -0.008 0.000 2.787 322 T HA 0.411 4.760 4.350 -0.002 0.000 0.297 322 T C -1.114 173.584 174.700 -0.003 0.000 1.221 322 T CA -0.554 61.541 62.100 -0.007 0.000 1.006 322 T CB 1.268 70.130 68.868 -0.009 0.000 1.328 322 T HN 0.781 nan 8.240 nan 0.000 0.509 323 E N 2.090 122.289 120.200 -0.001 0.000 2.167 323 E HA 0.452 4.801 4.350 -0.002 0.000 0.284 323 E C -0.978 175.627 176.600 0.007 0.000 1.016 323 E CA -0.332 56.070 56.400 0.004 0.000 0.817 323 E CB 0.737 30.439 29.700 0.004 0.000 1.080 323 E HN 0.479 nan 8.360 nan 0.000 0.397 324 M N 4.719 124.326 119.600 0.012 0.000 2.243 324 M HA 0.376 4.855 4.480 -0.002 0.000 0.324 324 M C -0.924 175.390 176.300 0.022 0.000 1.031 324 M CA -0.833 54.476 55.300 0.015 0.000 0.949 324 M CB 1.193 33.802 32.600 0.015 0.000 1.615 324 M HN 0.343 nan 8.290 nan 0.000 0.430 325 R N 4.964 125.477 120.500 0.023 0.000 2.294 325 R HA 0.624 4.963 4.340 -0.002 0.000 0.319 325 R C -1.247 175.072 176.300 0.031 0.000 0.984 325 R CA -0.480 55.639 56.100 0.031 0.000 0.861 325 R CB 1.090 31.407 30.300 0.029 0.000 1.104 325 R HN 0.742 nan 8.270 nan 0.000 0.451 326 L N 2.084 123.331 121.223 0.040 0.000 2.325 326 L HA 0.365 4.704 4.340 -0.002 0.000 0.278 326 L C 0.759 177.653 176.870 0.039 0.000 1.023 326 L CA -0.830 54.031 54.840 0.034 0.000 0.811 326 L CB 1.812 43.891 42.059 0.034 0.000 1.249 326 L HN 0.437 nan 8.230 nan 0.000 0.431 327 Q N 2.130 121.945 119.800 0.026 0.000 2.300 327 Q HA 0.134 4.473 4.340 -0.002 0.000 0.280 327 Q C -0.410 175.604 176.000 0.024 0.000 1.033 327 Q CA -0.290 55.526 55.803 0.022 0.000 0.903 327 Q CB 1.077 29.821 28.738 0.010 0.000 1.195 327 Q HN 0.724 nan 8.270 nan 0.000 0.386 328 T N 1.595 116.164 114.554 0.025 0.000 2.912 328 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 328 T C -0.348 174.344 174.700 -0.013 0.000 0.989 328 T CA -1.014 61.091 62.100 0.007 0.000 0.995 328 T CB 1.401 70.270 68.868 0.001 0.000 1.077 328 T HN 0.813 nan 8.240 nan 0.000 0.531 329 R N 0.920 121.400 120.500 -0.033 0.000 2.628 329 R HA 0.514 4.853 4.340 -0.002 0.000 0.288 329 R C -1.656 174.629 176.300 -0.025 0.000 0.980 329 R CA -0.948 55.137 56.100 -0.026 0.000 0.891 329 R CB 1.326 31.599 30.300 -0.045 0.000 1.188 329 R HN 0.720 nan 8.270 nan 0.000 0.450 330 F N 4.258 124.102 119.950 -0.177 0.000 2.438 330 F HA 0.356 4.882 4.527 -0.002 0.000 0.356 330 F C -0.802 174.846 175.800 -0.253 0.000 1.099 330 F CA -0.549 57.314 58.000 -0.229 0.000 1.185 330 F CB 1.165 40.050 39.000 -0.192 0.000 1.115 330 F HN 0.204 nan 8.300 nan 0.000 0.526 331 V N 5.898 125.324 119.914 -0.814 0.000 2.378 331 V HA 0.126 4.245 4.120 -0.002 0.000 0.288 331 V C 0.613 175.993 176.094 -1.190 0.000 1.016 331 V CA -0.084 61.707 62.300 -0.848 0.000 0.840 331 V CB 1.232 32.640 31.823 -0.692 0.000 0.994 331 V HN 0.939 nan 8.190 nan 0.000 0.431 332 T N 0.412 114.389 114.554 -0.961 0.000 3.051 332 T HA 0.214 4.563 4.350 -0.002 0.000 0.255 332 T C 0.515 174.996 174.700 -0.365 0.000 1.085 332 T CA 0.640 62.300 62.100 -0.733 0.000 1.109 332 T CB -0.058 68.529 68.868 -0.468 0.000 0.921 332 T HN 0.828 nan 8.240 nan 0.000 0.488 333 H N 0.000 118.934 119.070 -0.227 0.000 2.539 333 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 333 H CA 0.000 55.963 56.048 -0.141 0.000 1.023 333 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496