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 3enm_1_A DATA FIRST_RESID 46 DATA SEQUENCE FEVKADDLEP IXELGRGAYG VVEKXRHVPS GQIXAVKRIR ATVNSQEQKR DATA SEQUENCE LLXDLDISXR TVDCPFTVTF YGALFREGDV WICXELXDTS LDKFYKQVID DATA SEQUENCE KGQTIPEDIL GKIAVSIVKA LEHLHSKLSV IHRDVKPSNV LINALGQVKX DATA SEQUENCE CDFGISGYLV DDXXXXXXXX XKPYXAPERI NPELNQKGYS VKSDIWSLGI DATA SEQUENCE TXIELAILRF PYDSWGTPFQ QLKQVVEEPS PQLPADKFSA EFVDFTSQCL DATA SEQUENCE KKNSKERPTY PELXQHPFFT LHESKGTDVA SFVKLILA 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.878 175.800 0.129 0.000 0.967 46 F CA 0.000 58.054 58.000 0.091 0.000 1.383 46 F CB 0.000 39.047 39.000 0.078 0.000 1.145 47 E N 2.620 122.923 120.200 0.171 0.000 2.179 47 E HA 0.596 4.944 4.350 -0.003 0.000 0.275 47 E C -1.443 175.207 176.600 0.083 0.000 0.945 47 E CA -0.738 55.736 56.400 0.123 0.000 0.792 47 E CB 2.132 32.072 29.700 0.401 0.000 1.125 47 E HN 0.084 nan 8.360 nan 0.000 0.397 48 V N 4.781 124.710 119.914 0.024 0.000 2.407 48 V HA 0.258 4.377 4.120 -0.003 0.000 0.278 48 V C 0.205 176.348 176.094 0.081 0.000 1.037 48 V CA -0.750 61.578 62.300 0.047 0.000 0.900 48 V CB 1.132 32.953 31.823 -0.003 0.000 0.983 48 V HN 0.690 nan 8.190 nan 0.000 0.459 49 K N 2.819 123.279 120.400 0.101 0.000 2.205 49 K HA 0.473 4.791 4.320 -0.003 0.000 0.279 49 K C 1.246 177.875 176.600 0.049 0.000 1.027 49 K CA 0.103 56.442 56.287 0.087 0.000 0.932 49 K CB 1.770 34.319 32.500 0.081 0.000 1.032 49 K HN 0.772 nan 8.250 nan 0.000 0.466 50 A N 3.092 125.933 122.820 0.035 0.000 1.908 50 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 50 A C 1.247 178.822 177.584 -0.016 0.000 1.181 50 A CA 2.082 54.115 52.037 -0.005 0.000 0.627 50 A CB -0.433 18.563 19.000 -0.006 0.000 0.818 50 A HN 0.867 nan 8.150 nan 0.000 0.445 51 D N -0.328 120.070 120.400 -0.004 0.000 2.392 51 D HA -0.062 4.577 4.640 -0.003 0.000 0.228 51 D C 0.034 176.309 176.300 -0.042 0.000 1.003 51 D CA 0.836 54.824 54.000 -0.020 0.000 0.917 51 D CB -0.367 40.428 40.800 -0.010 0.000 0.890 51 D HN 0.343 nan 8.370 nan 0.000 0.532 52 D N -0.261 120.112 120.400 -0.045 0.000 2.395 52 D HA 0.210 4.848 4.640 -0.003 0.000 0.213 52 D C 0.064 176.279 176.300 -0.142 0.000 1.110 52 D CA -0.135 53.796 54.000 -0.114 0.000 0.835 52 D CB 0.867 41.609 40.800 -0.097 0.000 0.965 52 D HN 0.239 nan 8.370 nan 0.000 0.505 53 L N 1.373 122.552 121.223 -0.074 0.000 2.333 53 L HA 0.381 4.719 4.340 -0.003 0.000 0.280 53 L C 0.039 176.863 176.870 -0.078 0.000 1.004 53 L CA -0.680 54.122 54.840 -0.063 0.000 0.820 53 L CB 2.490 44.520 42.059 -0.049 0.000 1.247 53 L HN -0.111 nan 8.230 nan 0.000 0.416 54 E N 6.157 126.310 120.200 -0.079 0.000 2.183 54 E HA 0.525 4.873 4.350 -0.003 0.000 0.271 54 E C -2.618 173.940 176.600 -0.071 0.000 0.919 54 E CA -1.854 54.503 56.400 -0.073 0.000 0.781 54 E CB 2.409 32.067 29.700 -0.069 0.000 1.140 54 E HN 0.245 nan 8.360 nan 0.000 0.402 55 P HA 0.264 nan 4.420 nan 0.000 0.274 55 P C -0.408 176.857 177.300 -0.057 0.000 1.256 55 P CA -0.255 62.802 63.100 -0.072 0.000 0.795 55 P CB 1.266 32.924 31.700 -0.069 0.000 1.038 59 L N 1.791 123.002 121.223 -0.021 0.000 2.461 59 L HA 0.357 4.696 4.340 -0.003 0.000 0.272 59 L C 1.408 178.267 176.870 -0.017 0.000 1.197 59 L CA 1.484 56.312 54.840 -0.021 0.000 0.836 59 L CB 0.385 42.433 42.059 -0.018 0.000 1.105 59 L HN 1.008 nan 8.230 nan 0.000 0.477 60 G N 2.336 111.125 108.800 -0.019 0.000 2.176 60 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.253 60 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.253 60 G C 0.741 175.635 174.900 -0.009 0.000 0.979 60 G CA 0.588 45.680 45.100 -0.013 0.000 0.641 60 G HN 0.782 nan 8.290 nan 0.000 0.530 61 R N 0.188 120.680 120.500 -0.013 0.000 2.397 61 R HA 0.561 4.900 4.340 -0.003 0.000 0.241 61 R C 1.115 177.413 176.300 -0.004 0.000 0.914 61 R CA 1.022 57.119 56.100 -0.004 0.000 1.071 61 R CB 0.198 30.498 30.300 -0.001 0.000 1.116 61 R HN 1.894 nan 8.270 nan 0.000 0.524 62 G N 0.048 108.835 108.800 -0.021 0.000 2.712 62 G HA2 0.197 4.155 3.960 -0.003 0.000 0.686 62 G HA3 0.197 4.155 3.960 -0.003 0.000 0.686 62 G C -0.322 174.535 174.900 -0.072 0.000 1.181 62 G CA -0.650 44.434 45.100 -0.027 0.000 0.762 62 G HN 0.535 nan 8.290 nan 0.000 0.641 63 A N 1.407 124.131 122.820 -0.160 0.000 2.466 63 A HA 0.812 5.130 4.320 -0.003 0.000 0.238 63 A C 0.651 178.065 177.584 -0.283 0.000 1.074 63 A CA 1.414 53.202 52.037 -0.414 0.000 0.774 63 A CB -0.162 18.345 19.000 -0.822 0.000 1.015 63 A HN 2.242 nan 8.150 nan 0.000 0.498 64 Y N -0.643 119.662 120.300 0.008 0.000 2.498 64 Y HA -0.007 4.541 4.550 -0.003 0.000 0.167 64 Y C 1.340 177.251 175.900 0.018 0.000 1.693 64 Y CA 1.101 59.208 58.100 0.013 0.000 1.425 64 Y CB -1.271 37.200 38.460 0.019 0.000 2.070 64 Y HN 2.594 nan 8.280 nan 0.000 0.253 65 G N -1.263 107.667 108.800 0.216 0.000 2.542 65 G HA2 0.100 4.058 3.960 -0.003 0.000 0.235 65 G HA3 0.100 4.058 3.960 -0.003 0.000 0.235 65 G C -1.379 173.571 174.900 0.084 0.000 1.286 65 G CA -0.520 44.665 45.100 0.141 0.000 0.904 65 G HN 1.526 nan 8.290 nan 0.000 0.577 66 V N -0.122 119.831 119.914 0.065 0.000 2.655 66 V HA 0.501 4.620 4.120 -0.003 0.000 0.301 66 V C 0.436 176.524 176.094 -0.011 0.000 1.082 66 V CA -0.503 61.788 62.300 -0.015 0.000 0.899 66 V CB 1.620 33.428 31.823 -0.024 0.000 1.014 66 V HN 1.034 nan 8.190 nan 0.000 0.429 67 V N 4.220 124.106 119.914 -0.046 0.000 2.686 67 V HA 0.241 4.359 4.120 -0.003 0.000 0.295 67 V C 0.995 177.061 176.094 -0.047 0.000 1.055 67 V CA -0.078 62.205 62.300 -0.029 0.000 1.050 67 V CB 1.377 33.180 31.823 -0.034 0.000 0.984 67 V HN 0.971 nan 8.190 nan 0.000 0.482 68 E N 2.681 122.881 120.200 0.001 0.000 2.394 68 E HA 0.173 4.521 4.350 -0.003 0.000 0.191 68 E C 0.258 176.865 176.600 0.011 0.000 1.044 68 E CA -0.033 56.384 56.400 0.028 0.000 0.939 68 E CB 0.513 30.279 29.700 0.109 0.000 1.089 68 E HN 0.592 nan 8.360 nan 0.000 0.456 72 H N 2.758 121.742 119.070 -0.142 0.000 2.944 72 H HA 0.155 4.709 4.556 -0.004 0.000 0.278 72 H C 0.822 176.086 175.328 -0.106 0.000 1.083 72 H CA 0.281 56.243 56.048 -0.143 0.000 1.479 72 H CB 0.827 30.460 29.762 -0.214 0.000 1.486 72 H HN 0.334 nan 8.280 nan 0.000 0.493 73 V N 7.085 126.749 119.914 -0.416 0.000 2.379 73 V HA -0.079 4.039 4.120 -0.003 0.000 0.245 73 V C -0.674 175.257 176.094 -0.272 0.000 1.044 73 V CA 1.315 63.455 62.300 -0.267 0.000 1.036 73 V CB -0.819 30.886 31.823 -0.196 0.000 0.664 73 V HN 0.727 nan 8.190 nan 0.000 0.453 74 P HA -0.123 nan 4.420 nan 0.000 0.219 74 P C 1.771 179.009 177.300 -0.104 0.000 1.146 74 P CA 1.950 64.917 63.100 -0.222 0.000 0.808 74 P CB -0.036 31.537 31.700 -0.213 0.000 0.779 75 S N -2.834 112.831 115.700 -0.057 0.000 2.497 75 S HA 0.312 4.780 4.470 -0.003 0.000 0.218 75 S C 1.764 176.368 174.600 0.006 0.000 1.023 75 S CA 0.620 58.853 58.200 0.055 0.000 0.913 75 S CB -0.640 62.677 63.200 0.194 0.000 0.800 75 S HN 0.243 nan 8.310 nan 0.000 0.505 76 G N 0.762 109.544 108.800 -0.030 0.000 2.179 76 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.260 76 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.260 76 G C 0.003 174.885 174.900 -0.030 0.000 0.977 76 G CA 0.371 45.450 45.100 -0.035 0.000 0.641 76 G HN 0.739 nan 8.290 nan 0.000 0.533 77 Q N 1.295 121.081 119.800 -0.024 0.000 2.289 77 Q HA 0.481 4.820 4.340 -0.003 0.000 0.273 77 Q C 1.110 177.058 176.000 -0.087 0.000 1.029 77 Q CA -0.081 55.677 55.803 -0.076 0.000 0.896 77 Q CB 0.177 28.804 28.738 -0.185 0.000 1.182 77 Q HN 0.372 nan 8.270 nan 0.000 0.385 81 V N 3.508 123.484 119.914 0.103 0.000 2.443 81 V HA 0.577 4.695 4.120 -0.003 0.000 0.293 81 V C -0.715 175.597 176.094 0.364 0.000 1.021 81 V CA -0.675 61.724 62.300 0.165 0.000 0.848 81 V CB 1.677 33.494 31.823 -0.009 0.000 0.998 81 V HN 0.765 nan 8.190 nan 0.000 0.424 82 K N 3.798 124.436 120.400 0.398 0.000 2.378 82 K HA 0.557 4.876 4.320 -0.003 0.000 0.252 82 K C -0.557 176.113 176.600 0.117 0.000 0.931 82 K CA -0.844 55.633 56.287 0.316 0.000 0.794 82 K CB 2.968 35.568 32.500 0.166 0.000 1.181 82 K HN 0.547 nan 8.250 nan 0.000 0.425 83 R N 2.200 122.521 120.500 -0.298 0.000 2.390 83 R HA 0.317 4.656 4.340 -0.003 0.000 0.291 83 R C -0.050 176.043 176.300 -0.345 0.000 1.070 83 R CA -0.452 55.175 56.100 -0.789 0.000 1.014 83 R CB 0.470 30.001 30.300 -1.282 0.000 1.007 83 R HN 0.531 nan 8.270 nan 0.000 0.466 84 I N 5.206 125.604 120.570 -0.288 0.000 2.529 84 I HA 0.081 4.249 4.170 -0.003 0.000 0.284 84 I C 0.770 176.819 176.117 -0.113 0.000 1.082 84 I CA -0.068 61.165 61.300 -0.111 0.000 1.406 84 I CB 0.805 38.766 38.000 -0.066 0.000 1.405 84 I HN 0.570 nan 8.210 nan 0.000 0.548 85 R N 5.446 125.923 120.500 -0.038 0.000 2.756 85 R HA 0.189 4.528 4.340 -0.003 0.000 0.264 85 R C 0.770 177.052 176.300 -0.031 0.000 1.026 85 R CA 0.000 56.076 56.100 -0.041 0.000 1.121 85 R CB 0.104 30.398 30.300 -0.011 0.000 0.999 85 R HN 0.723 nan 8.270 nan 0.000 0.449 86 A N 1.645 124.444 122.820 -0.036 0.000 2.168 86 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 86 A C 1.713 179.297 177.584 0.000 0.000 1.152 86 A CA 1.272 53.297 52.037 -0.020 0.000 0.716 86 A CB -0.541 18.447 19.000 -0.020 0.000 0.794 86 A HN 0.918 nan 8.150 nan 0.000 0.465 87 T N -1.467 113.089 114.554 0.004 0.000 3.144 87 T HA 0.313 4.662 4.350 -0.003 0.000 0.249 87 T C 0.429 175.144 174.700 0.025 0.000 1.089 87 T CA 0.248 62.355 62.100 0.011 0.000 0.989 87 T CB -1.148 67.723 68.868 0.006 0.000 0.992 87 T HN 0.505 nan 8.240 nan 0.000 0.540 88 V N 2.217 122.155 119.914 0.041 0.000 2.585 88 V HA 0.392 4.510 4.120 -0.003 0.000 0.296 88 V C 0.424 176.554 176.094 0.059 0.000 1.035 88 V CA -1.594 60.750 62.300 0.073 0.000 1.084 88 V CB -0.566 31.332 31.823 0.126 0.000 0.953 88 V HN 0.546 nan 8.190 nan 0.000 0.483 89 N N 3.854 122.589 118.700 0.058 0.000 2.322 89 N HA 0.205 4.944 4.740 -0.003 0.000 0.270 89 N C 0.944 176.484 175.510 0.051 0.000 1.286 89 N CA 0.192 53.269 53.050 0.045 0.000 0.948 89 N CB 0.291 38.798 38.487 0.034 0.000 1.164 89 N HN 0.534 nan 8.380 nan 0.000 0.551 90 S N -0.834 114.887 115.700 0.035 0.000 2.345 90 S HA -0.123 4.345 4.470 -0.003 0.000 0.219 90 S C 1.638 176.256 174.600 0.030 0.000 1.031 90 S CA 0.683 58.900 58.200 0.027 0.000 0.984 90 S CB -0.471 62.739 63.200 0.016 0.000 0.874 90 S HN 0.550 nan 8.310 nan 0.000 0.451 91 Q N 0.828 120.647 119.800 0.032 0.000 2.082 91 Q HA -0.259 4.079 4.340 -0.003 0.000 0.211 91 Q C 2.147 178.188 176.000 0.068 0.000 1.002 91 Q CA 1.804 57.629 55.803 0.037 0.000 0.868 91 Q CB -0.300 28.461 28.738 0.039 0.000 0.931 91 Q HN 0.634 nan 8.270 nan 0.000 0.414 92 E N 0.221 120.487 120.200 0.109 0.000 2.072 92 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 92 E C 2.116 178.810 176.600 0.156 0.000 0.985 92 E CA 0.889 57.429 56.400 0.234 0.000 0.801 92 E CB -0.028 29.841 29.700 0.282 0.000 0.750 92 E HN 0.360 nan 8.360 nan 0.000 0.452 93 Q N 0.808 120.653 119.800 0.076 0.000 2.096 93 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 93 Q C 2.035 178.010 176.000 -0.042 0.000 0.982 93 Q CA 1.421 57.225 55.803 0.003 0.000 0.850 93 Q CB -0.016 28.735 28.738 0.021 0.000 0.901 93 Q HN 0.124 nan 8.270 nan 0.000 0.422 94 K N -0.038 120.350 120.400 -0.020 0.000 2.097 94 K HA -0.164 4.154 4.320 -0.003 0.000 0.205 94 K C 2.132 178.685 176.600 -0.077 0.000 1.050 94 K CA 1.139 57.400 56.287 -0.044 0.000 0.938 94 K CB -0.033 32.452 32.500 -0.026 0.000 0.718 94 K HN -0.050 nan 8.250 nan 0.000 0.442 95 R N 1.263 121.734 120.500 -0.049 0.000 2.093 95 R HA -0.058 4.280 4.340 -0.003 0.000 0.224 95 R C 2.080 178.247 176.300 -0.221 0.000 1.101 95 R CA 0.804 56.864 56.100 -0.067 0.000 0.979 95 R CB -0.522 29.811 30.300 0.056 0.000 0.877 95 R HN 0.108 nan 8.270 nan 0.000 0.441 96 L N 0.338 121.351 121.223 -0.350 0.000 2.012 96 L HA 0.002 4.340 4.340 -0.003 0.000 0.210 96 L C 0.748 177.352 176.870 -0.442 0.000 1.073 96 L CA 1.559 56.009 54.840 -0.650 0.000 0.748 96 L CB -0.477 41.046 42.059 -0.894 0.000 0.891 96 L HN 0.186 nan 8.230 nan 0.000 0.431 100 L N 1.820 122.645 121.223 -0.664 0.000 2.093 100 L HA 0.012 4.350 4.340 -0.003 0.000 0.208 100 L C 1.675 178.484 176.870 -0.101 0.000 1.085 100 L CA 2.143 56.765 54.840 -0.364 0.000 0.755 100 L CB -0.116 41.818 42.059 -0.208 0.000 0.904 100 L HN -0.019 nan 8.230 nan 0.000 0.435 101 D N -0.694 119.663 120.400 -0.072 0.000 2.091 101 D HA -0.196 4.442 4.640 -0.003 0.000 0.199 101 D C 2.177 178.465 176.300 -0.020 0.000 0.980 101 D CA 1.649 55.651 54.000 0.004 0.000 0.831 101 D CB -0.119 40.649 40.800 -0.053 0.000 0.987 101 D HN 0.395 nan 8.370 nan 0.000 0.460 102 I N 0.286 120.810 120.570 -0.077 0.000 2.194 102 I HA -0.251 3.917 4.170 -0.003 0.000 0.246 102 I C 1.704 177.825 176.117 0.007 0.000 1.093 102 I CA 0.555 61.828 61.300 -0.045 0.000 1.355 102 I CB -0.458 37.496 38.000 -0.076 0.000 1.046 102 I HN 0.057 nan 8.210 nan 0.000 0.413 106 T N -3.191 111.400 114.554 0.061 0.000 3.010 106 T HA 0.233 4.581 4.350 -0.003 0.000 0.253 106 T C 0.433 175.191 174.700 0.097 0.000 0.939 106 T CA 0.041 62.180 62.100 0.065 0.000 0.910 106 T CB 0.604 69.501 68.868 0.049 0.000 1.226 106 T HN -0.115 nan 8.240 nan 0.000 0.508 107 V N 3.454 123.435 119.914 0.112 0.000 2.299 107 V HA 0.472 4.591 4.120 -0.003 0.000 0.255 107 V C -0.740 175.415 176.094 0.103 0.000 1.100 107 V CA -0.605 61.783 62.300 0.148 0.000 0.938 107 V CB 0.273 32.198 31.823 0.170 0.000 1.139 107 V HN 0.424 nan 8.190 nan 0.000 0.490 108 D N 3.916 124.377 120.400 0.102 0.000 2.381 108 D HA 0.563 5.201 4.640 -0.003 0.000 0.235 108 D C -0.990 175.266 176.300 -0.074 0.000 1.068 108 D CA -0.140 53.872 54.000 0.021 0.000 0.832 108 D CB 1.447 42.268 40.800 0.034 0.000 1.101 108 D HN 0.577 nan 8.370 nan 0.000 0.515 109 C N 5.953 125.162 119.300 -0.151 0.000 3.046 109 C HA 0.409 4.867 4.460 -0.003 0.000 0.388 109 C C -1.815 173.029 174.990 -0.244 0.000 1.041 109 C CA -1.304 57.541 59.018 -0.287 0.000 1.241 109 C CB 1.203 28.652 27.740 -0.484 0.000 1.638 109 C HN 0.496 nan 8.230 nan 0.000 0.539 110 P HA -0.044 nan 4.420 nan 0.000 0.218 110 P C 0.663 177.568 177.300 -0.658 0.000 1.146 110 P CA 1.660 64.431 63.100 -0.547 0.000 0.813 110 P CB -0.018 31.197 31.700 -0.809 0.000 0.778 111 F N -1.269 118.615 119.950 -0.110 0.000 2.695 111 F HA 0.150 4.677 4.527 -0.001 0.000 0.303 111 F C 1.198 176.959 175.800 -0.065 0.000 1.091 111 F CA 0.037 57.991 58.000 -0.076 0.000 1.300 111 F CB -0.715 38.254 39.000 -0.051 0.000 1.071 111 F HN -0.169 nan 8.300 nan 0.000 0.578 112 T N -2.094 112.473 114.554 0.022 0.000 2.912 112 T HA 0.639 4.987 4.350 -0.003 0.000 0.288 112 T C -0.310 174.340 174.700 -0.083 0.000 1.030 112 T CA -0.833 61.275 62.100 0.013 0.000 1.020 112 T CB 2.034 70.941 68.868 0.066 0.000 1.056 112 T HN -0.251 nan 8.240 nan 0.000 0.480 113 V N 2.924 122.761 119.914 -0.129 0.000 2.555 113 V HA 0.229 4.347 4.120 -0.003 0.000 0.286 113 V C 0.905 176.747 176.094 -0.421 0.000 1.044 113 V CA -0.239 61.884 62.300 -0.295 0.000 1.026 113 V CB 0.856 32.436 31.823 -0.404 0.000 0.981 113 V HN 1.115 nan 8.190 nan 0.000 0.480 114 T N 6.666 120.959 114.554 -0.434 0.000 2.851 114 T HA 0.384 4.732 4.350 -0.003 0.000 0.298 114 T C -0.407 173.829 174.700 -0.772 0.000 0.977 114 T CA 0.243 62.047 62.100 -0.494 0.000 1.126 114 T CB -0.035 68.525 68.868 -0.514 0.000 0.916 114 T HN 0.296 nan 8.240 nan 0.000 0.529 115 F N 1.826 121.572 119.950 -0.341 0.000 2.421 115 F HA 0.393 4.919 4.527 -0.002 0.000 0.337 115 F C 0.489 176.048 175.800 -0.401 0.000 1.105 115 F CA -0.923 56.903 58.000 -0.290 0.000 1.049 115 F CB 1.075 40.036 39.000 -0.065 0.000 1.139 115 F HN 0.608 nan 8.300 nan 0.000 0.479 116 Y N 0.984 121.343 120.300 0.098 0.000 2.503 116 Y HA 0.459 5.007 4.550 -0.003 0.000 0.277 116 Y C 1.369 177.228 175.900 -0.068 0.000 1.102 116 Y CA 0.413 58.499 58.100 -0.024 0.000 1.261 116 Y CB 0.045 38.441 38.460 -0.107 0.000 1.096 116 Y HN 0.702 nan 8.280 nan 0.000 0.546 117 G N -0.530 108.291 108.800 0.034 0.000 2.302 117 G HA2 0.426 4.384 3.960 -0.003 0.000 0.264 117 G HA3 0.426 4.384 3.960 -0.003 0.000 0.264 117 G C -1.747 172.982 174.900 -0.285 0.000 1.335 117 G CA -0.515 44.444 45.100 -0.234 0.000 0.982 117 G HN 0.337 nan 8.290 nan 0.000 0.473 118 A N -0.947 121.577 122.820 -0.493 0.000 2.386 118 A HA 0.871 5.189 4.320 -0.003 0.000 0.311 118 A C -1.081 176.236 177.584 -0.444 0.000 1.068 118 A CA -0.418 51.339 52.037 -0.467 0.000 0.743 118 A CB 1.836 20.470 19.000 -0.610 0.000 1.258 118 A HN 2.134 nan 8.150 nan 0.000 0.429 119 L N 1.377 122.365 121.223 -0.391 0.000 2.322 119 L HA 0.831 5.169 4.340 -0.003 0.000 0.281 119 L C -1.717 174.916 176.870 -0.396 0.000 1.014 119 L CA -0.353 54.334 54.840 -0.255 0.000 0.815 119 L CB 0.805 42.810 42.059 -0.090 0.000 1.247 119 L HN 0.508 nan 8.230 nan 0.000 0.421 120 F N 5.304 125.346 119.950 0.153 0.000 2.375 120 F HA 0.692 5.217 4.527 -0.003 0.000 0.361 120 F C 0.286 176.181 175.800 0.158 0.000 1.117 120 F CA -0.474 57.625 58.000 0.166 0.000 1.037 120 F CB 1.060 40.132 39.000 0.119 0.000 1.192 120 F HN 0.322 nan 8.300 nan 0.000 0.452 121 R N 1.910 122.604 120.500 0.323 0.000 2.584 121 R HA 0.188 4.526 4.340 -0.003 0.000 0.276 121 R C -0.358 176.090 176.300 0.246 0.000 1.046 121 R CA -0.695 55.549 56.100 0.241 0.000 0.906 121 R CB 1.834 32.235 30.300 0.168 0.000 1.215 121 R HN 0.578 nan 8.270 nan 0.000 0.449 122 E N 1.243 121.546 120.200 0.172 0.000 2.257 122 E HA -0.252 4.096 4.350 -0.003 0.000 0.224 122 E C 0.596 177.281 176.600 0.142 0.000 1.286 122 E CA 1.501 57.986 56.400 0.141 0.000 0.716 122 E CB -1.068 28.709 29.700 0.129 0.000 1.159 122 E HN 1.093 nan 8.360 nan 0.000 0.367 123 G N -0.089 108.805 108.800 0.156 0.000 2.189 123 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.267 123 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.267 123 G C 0.105 175.084 174.900 0.132 0.000 0.975 123 G CA 0.581 45.762 45.100 0.135 0.000 0.644 123 G HN 0.401 nan 8.290 nan 0.000 0.537 124 D N -0.658 119.838 120.400 0.161 0.000 2.388 124 D HA 0.586 5.224 4.640 -0.003 0.000 0.254 124 D C 0.241 176.583 176.300 0.071 0.000 1.111 124 D CA -0.233 53.803 54.000 0.059 0.000 0.993 124 D CB 1.955 42.758 40.800 0.004 0.000 1.118 124 D HN 0.107 nan 8.370 nan 0.000 0.502 125 V N 1.059 120.893 119.914 -0.134 0.000 2.444 125 V HA 0.304 4.423 4.120 -0.003 0.000 0.294 125 V C -1.067 174.839 176.094 -0.314 0.000 1.022 125 V CA -0.806 61.397 62.300 -0.161 0.000 0.850 125 V CB 1.147 32.928 31.823 -0.070 0.000 0.992 125 V HN 0.428 nan 8.190 nan 0.000 0.426 126 W N 4.883 126.051 121.300 -0.220 0.000 2.587 126 W HA 0.693 5.352 4.660 -0.002 0.000 0.324 126 W C -0.449 175.970 176.519 -0.166 0.000 1.040 126 W CA -0.812 56.450 57.345 -0.139 0.000 1.222 126 W CB 1.188 30.589 29.460 -0.098 0.000 1.381 126 W HN 0.239 nan 8.180 nan 0.000 0.483 127 I N 3.491 124.137 120.570 0.127 0.000 2.396 127 I HA 0.275 4.443 4.170 -0.003 0.000 0.292 127 I C 0.476 176.696 176.117 0.171 0.000 0.999 127 I CA -0.840 60.518 61.300 0.097 0.000 1.310 127 I CB 0.067 38.140 38.000 0.121 0.000 1.404 127 I HN 0.409 nan 8.210 nan 0.000 0.496 134 T N -0.823 113.736 114.554 0.009 0.000 2.693 134 T HA 0.589 4.938 4.350 -0.003 0.000 0.304 134 T C -1.661 173.056 174.700 0.028 0.000 1.471 134 T CA -0.077 62.047 62.100 0.040 0.000 0.993 134 T CB 1.202 70.130 68.868 0.101 0.000 1.554 134 T HN 0.103 nan 8.240 nan 0.000 0.496 135 S N 0.657 116.392 115.700 0.058 0.000 2.681 135 S HA 0.613 5.081 4.470 -0.003 0.000 0.299 135 S C 1.179 175.853 174.600 0.123 0.000 1.113 135 S CA -0.964 57.271 58.200 0.057 0.000 1.013 135 S CB 1.037 64.265 63.200 0.047 0.000 1.076 135 S HN 0.650 nan 8.310 nan 0.000 0.534 136 L N 0.893 122.198 121.223 0.137 0.000 2.313 136 L HA -0.016 4.322 4.340 -0.003 0.000 0.214 136 L C 2.246 179.329 176.870 0.355 0.000 1.119 136 L CA 1.044 56.040 54.840 0.261 0.000 0.809 136 L CB -0.587 41.599 42.059 0.212 0.000 0.933 136 L HN 0.860 nan 8.230 nan 0.000 0.449 137 D N 0.076 120.612 120.400 0.226 0.000 2.117 137 D HA -0.230 4.408 4.640 -0.003 0.000 0.197 137 D C 1.832 178.073 176.300 -0.099 0.000 0.987 137 D CA 1.164 55.236 54.000 0.119 0.000 0.829 137 D CB -0.109 40.748 40.800 0.095 0.000 0.961 137 D HN 0.033 nan 8.370 nan 0.000 0.460 138 K N -0.024 120.384 120.400 0.013 0.000 2.097 138 K HA 0.023 4.342 4.320 -0.003 0.000 0.205 138 K C 1.880 178.503 176.600 0.037 0.000 1.050 138 K CA 0.325 56.608 56.287 -0.007 0.000 0.938 138 K CB -1.108 31.418 32.500 0.043 0.000 0.718 138 K HN 0.235 nan 8.250 nan 0.000 0.442 139 F N 0.717 120.669 119.950 0.002 0.000 2.102 139 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 139 F C 2.143 178.008 175.800 0.108 0.000 1.105 139 F CA 1.588 59.622 58.000 0.057 0.000 1.239 139 F CB -0.625 38.438 39.000 0.104 0.000 0.991 139 F HN 0.217 nan 8.300 nan 0.000 0.474 140 Y N 0.313 120.662 120.300 0.082 0.000 2.352 140 Y HA 0.031 4.579 4.550 -0.003 0.000 0.292 140 Y C 1.926 177.799 175.900 -0.044 0.000 1.136 140 Y CA 1.135 59.221 58.100 -0.023 0.000 1.227 140 Y CB -1.219 37.319 38.460 0.129 0.000 0.991 140 Y HN 0.005 nan 8.280 nan 0.000 0.545 141 K N 0.245 120.408 120.400 -0.395 0.000 2.147 141 K HA -0.227 4.091 4.320 -0.003 0.000 0.205 141 K C 2.141 178.662 176.600 -0.133 0.000 1.049 141 K CA 1.682 57.814 56.287 -0.258 0.000 0.936 141 K CB -0.164 32.180 32.500 -0.260 0.000 0.722 141 K HN 0.410 nan 8.250 nan 0.000 0.446 142 Q N 0.898 120.597 119.800 -0.168 0.000 2.137 142 Q HA -0.063 4.275 4.340 -0.003 0.000 0.198 142 Q C 1.818 177.704 176.000 -0.191 0.000 0.960 142 Q CA 1.062 56.767 55.803 -0.164 0.000 0.847 142 Q CB 0.017 28.650 28.738 -0.174 0.000 0.915 142 Q HN 0.043 nan 8.270 nan 0.000 0.448 143 V N 0.714 120.474 119.914 -0.257 0.000 2.282 143 V HA -0.305 3.814 4.120 -0.003 0.000 0.249 143 V C 2.246 178.317 176.094 -0.037 0.000 1.057 143 V CA 2.072 64.270 62.300 -0.169 0.000 1.032 143 V CB -0.565 31.201 31.823 -0.095 0.000 0.645 143 V HN 0.427 nan 8.190 nan 0.000 0.447 144 I N 0.081 120.657 120.570 0.010 0.000 2.127 144 I HA -0.259 3.909 4.170 -0.003 0.000 0.241 144 I C 2.312 178.432 176.117 0.006 0.000 1.075 144 I CA 1.802 63.126 61.300 0.040 0.000 1.334 144 I CB -0.669 37.374 38.000 0.071 0.000 1.040 144 I HN 0.311 nan 8.210 nan 0.000 0.405 145 D N 1.185 121.573 120.400 -0.020 0.000 2.172 145 D HA -0.185 4.453 4.640 -0.003 0.000 0.196 145 D C 1.598 177.883 176.300 -0.025 0.000 0.999 145 D CA 1.240 55.226 54.000 -0.024 0.000 0.856 145 D CB -0.301 40.477 40.800 -0.037 0.000 0.934 145 D HN 0.344 nan 8.370 nan 0.000 0.453 146 K N 0.230 120.607 120.400 -0.038 0.000 2.551 146 K HA 0.194 4.512 4.320 -0.003 0.000 0.204 146 K C 0.912 177.507 176.600 -0.008 0.000 1.033 146 K CA 0.267 56.533 56.287 -0.034 0.000 1.187 146 K CB 0.182 32.643 32.500 -0.066 0.000 0.900 146 K HN 0.110 nan 8.250 nan 0.000 0.499 147 G N 2.335 111.138 108.800 0.005 0.000 2.395 147 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.300 147 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.300 147 G C 0.039 174.960 174.900 0.036 0.000 0.998 147 G CA 0.850 45.963 45.100 0.021 0.000 1.046 147 G HN 0.416 nan 8.290 nan 0.000 0.513 148 Q N -1.211 118.618 119.800 0.049 0.000 3.017 148 Q HA 0.887 5.225 4.340 -0.003 0.000 0.299 148 Q C -0.107 175.968 176.000 0.126 0.000 1.046 148 Q CA -0.167 55.691 55.803 0.091 0.000 0.821 148 Q CB 1.742 30.532 28.738 0.086 0.000 1.481 148 Q HN 0.271 nan 8.270 nan 0.000 0.494 149 T N 0.181 114.848 114.554 0.187 0.000 2.923 149 T HA 0.555 4.903 4.350 -0.003 0.000 0.311 149 T C -1.116 173.686 174.700 0.169 0.000 1.183 149 T CA -0.566 61.629 62.100 0.158 0.000 1.020 149 T CB 0.607 69.532 68.868 0.095 0.000 1.165 149 T HN 0.470 nan 8.240 nan 0.000 0.482 150 I N 4.597 125.244 120.570 0.128 0.000 2.363 150 I HA 0.262 4.430 4.170 -0.003 0.000 0.292 150 I C -2.021 174.021 176.117 -0.124 0.000 1.075 150 I CA -1.920 59.365 61.300 -0.025 0.000 1.333 150 I CB 0.690 38.757 38.000 0.111 0.000 1.415 150 I HN 0.359 nan 8.210 nan 0.000 0.502 151 P HA -0.051 nan 4.420 nan 0.000 0.265 151 P C 0.816 178.047 177.300 -0.115 0.000 1.187 151 P CA 0.091 63.067 63.100 -0.206 0.000 0.766 151 P CB 0.685 32.201 31.700 -0.307 0.000 0.820 152 E N 1.608 121.810 120.200 0.005 0.000 2.114 152 E HA -0.303 4.045 4.350 -0.003 0.000 0.199 152 E C 0.798 177.240 176.600 -0.262 0.000 1.008 152 E CA 1.877 58.276 56.400 -0.002 0.000 0.810 152 E CB -0.121 29.694 29.700 0.191 0.000 0.739 152 E HN 0.454 nan 8.360 nan 0.000 0.456 153 D N -0.039 120.232 120.400 -0.215 0.000 2.182 153 D HA -0.170 4.468 4.640 -0.003 0.000 0.201 153 D C 1.783 177.839 176.300 -0.407 0.000 0.986 153 D CA 1.057 54.863 54.000 -0.324 0.000 0.847 153 D CB -0.074 40.666 40.800 -0.099 0.000 0.942 153 D HN 0.347 nan 8.370 nan 0.000 0.467 154 I N -0.173 120.213 120.570 -0.305 0.000 2.480 154 I HA -0.104 4.064 4.170 -0.003 0.000 0.251 154 I C 2.044 178.005 176.117 -0.260 0.000 1.124 154 I CA 0.315 61.467 61.300 -0.248 0.000 1.444 154 I CB -0.022 37.848 38.000 -0.216 0.000 1.098 154 I HN -0.013 nan 8.210 nan 0.000 0.428 155 L N 0.695 121.752 121.223 -0.278 0.000 2.079 155 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 155 L C 2.661 179.278 176.870 -0.422 0.000 1.081 155 L CA 1.630 56.303 54.840 -0.279 0.000 0.752 155 L CB -1.084 40.797 42.059 -0.296 0.000 0.896 155 L HN 0.314 nan 8.230 nan 0.000 0.433 156 G N -0.392 107.971 108.800 -0.727 0.000 2.418 156 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 156 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 156 G C 1.714 176.238 174.900 -0.626 0.000 1.158 156 G CA 0.363 44.792 45.100 -1.117 0.000 0.771 156 G HN 0.117 nan 8.290 nan 0.000 0.545 157 K N 0.308 120.440 120.400 -0.446 0.000 2.097 157 K HA 0.092 4.410 4.320 -0.003 0.000 0.205 157 K C 2.446 178.928 176.600 -0.198 0.000 1.050 157 K CA 0.500 56.623 56.287 -0.272 0.000 0.938 157 K CB -0.398 31.991 32.500 -0.185 0.000 0.718 157 K HN 0.415 nan 8.250 nan 0.000 0.442 158 I N 0.769 121.234 120.570 -0.175 0.000 2.163 158 I HA -0.265 3.903 4.170 -0.003 0.000 0.240 158 I C 2.425 178.500 176.117 -0.070 0.000 1.081 158 I CA 1.196 62.439 61.300 -0.095 0.000 1.353 158 I CB -0.454 37.509 38.000 -0.061 0.000 1.054 158 I HN 0.027 nan 8.210 nan 0.000 0.407 159 A N 0.545 123.312 122.820 -0.089 0.000 1.892 159 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 159 A C 2.448 180.040 177.584 0.013 0.000 1.188 159 A CA 2.025 54.063 52.037 0.002 0.000 0.631 159 A CB -1.103 17.874 19.000 -0.038 0.000 0.822 159 A HN 0.254 nan 8.150 nan 0.000 0.447 160 V N -0.299 119.522 119.914 -0.155 0.000 2.332 160 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 160 V C 2.816 178.813 176.094 -0.163 0.000 1.055 160 V CA 2.413 64.580 62.300 -0.222 0.000 1.038 160 V CB -0.726 30.769 31.823 -0.547 0.000 0.651 160 V HN 0.577 nan 8.190 nan 0.000 0.450 161 S N -0.377 115.227 115.700 -0.160 0.000 2.368 161 S HA -0.051 4.418 4.470 -0.003 0.000 0.224 161 S C 1.854 176.391 174.600 -0.104 0.000 1.029 161 S CA 1.417 59.516 58.200 -0.169 0.000 0.988 161 S CB -0.278 62.944 63.200 0.038 0.000 0.838 161 S HN 0.502 nan 8.310 nan 0.000 0.462 162 I N 1.076 121.634 120.570 -0.020 0.000 2.163 162 I HA -0.159 4.009 4.170 -0.003 0.000 0.243 162 I C 2.181 178.295 176.117 -0.005 0.000 1.085 162 I CA 0.903 62.207 61.300 0.006 0.000 1.347 162 I CB -0.502 37.523 38.000 0.041 0.000 1.044 162 I HN 0.132 nan 8.210 nan 0.000 0.408 163 V N 0.824 120.774 119.914 0.060 0.000 2.343 163 V HA -0.302 3.817 4.120 -0.003 0.000 0.247 163 V C 2.451 178.492 176.094 -0.089 0.000 1.051 163 V CA 1.891 64.231 62.300 0.066 0.000 1.036 163 V CB -0.647 31.356 31.823 0.301 0.000 0.654 163 V HN 0.381 nan 8.190 nan 0.000 0.451 164 K N -0.184 120.149 120.400 -0.112 0.000 2.097 164 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 164 K C 2.289 178.810 176.600 -0.132 0.000 1.049 164 K CA 1.363 57.513 56.287 -0.230 0.000 0.933 164 K CB -0.356 31.702 32.500 -0.736 0.000 0.717 164 K HN 0.489 nan 8.250 nan 0.000 0.442 165 A N 1.458 124.226 122.820 -0.087 0.000 1.855 165 A HA -0.137 4.181 4.320 -0.003 0.000 0.215 165 A C 2.120 179.732 177.584 0.046 0.000 1.191 165 A CA 1.247 53.323 52.037 0.066 0.000 0.613 165 A CB -0.729 18.328 19.000 0.096 0.000 0.829 165 A HN 0.150 nan 8.150 nan 0.000 0.442 166 L N -0.557 120.616 121.223 -0.082 0.000 2.079 166 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 166 L C 2.734 179.382 176.870 -0.370 0.000 1.081 166 L CA 1.678 56.405 54.840 -0.190 0.000 0.752 166 L CB -0.533 41.322 42.059 -0.340 0.000 0.896 166 L HN 0.475 nan 8.230 nan 0.000 0.433 167 E N -0.351 119.557 120.200 -0.487 0.000 2.106 167 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 167 E C 2.080 178.662 176.600 -0.029 0.000 0.984 167 E CA 1.160 57.336 56.400 -0.373 0.000 0.806 167 E CB -0.151 29.400 29.700 -0.247 0.000 0.750 167 E HN 0.558 nan 8.360 nan 0.000 0.458 168 H N 0.820 119.866 119.070 -0.040 0.000 2.321 168 H HA -0.089 4.465 4.556 -0.003 0.000 0.300 168 H C 2.391 177.752 175.328 0.055 0.000 1.087 168 H CA 1.618 57.689 56.048 0.037 0.000 1.319 168 H CB -0.147 29.664 29.762 0.082 0.000 1.379 168 H HN 0.149 nan 8.280 nan 0.000 0.501 169 L N -0.035 121.272 121.223 0.141 0.000 2.046 169 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 169 L C 2.993 179.896 176.870 0.056 0.000 1.077 169 L CA 1.641 56.547 54.840 0.111 0.000 0.747 169 L CB -0.775 41.407 42.059 0.204 0.000 0.896 169 L HN 0.439 nan 8.230 nan 0.000 0.432 170 H N -0.462 118.622 119.070 0.022 0.000 2.326 170 H HA -0.139 4.415 4.556 -0.003 0.000 0.301 170 H C 2.383 177.729 175.328 0.031 0.000 1.081 170 H CA 1.842 57.935 56.048 0.075 0.000 1.334 170 H CB 0.371 30.247 29.762 0.190 0.000 1.385 170 H HN 0.389 nan 8.280 nan 0.000 0.504 171 S N -0.416 115.227 115.700 -0.094 0.000 2.439 171 S HA 0.002 4.470 4.470 -0.003 0.000 0.224 171 S C 2.034 176.524 174.600 -0.183 0.000 1.029 171 S CA 0.472 58.572 58.200 -0.166 0.000 0.946 171 S CB 0.148 63.338 63.200 -0.016 0.000 0.797 171 S HN 0.152 nan 8.310 nan 0.000 0.504 172 K N 0.832 121.081 120.400 -0.253 0.000 2.186 172 K HA 0.375 4.694 4.320 -0.003 0.000 0.202 172 K C 1.378 177.867 176.600 -0.185 0.000 1.052 172 K CA 0.877 56.998 56.287 -0.276 0.000 0.965 172 K CB -0.045 32.113 32.500 -0.569 0.000 0.746 172 K HN 0.449 nan 8.250 nan 0.000 0.457 173 L N -1.637 119.490 121.223 -0.160 0.000 3.086 173 L HA 0.261 4.599 4.340 -0.003 0.000 0.274 173 L C 0.069 176.901 176.870 -0.064 0.000 1.184 173 L CA -0.198 54.594 54.840 -0.080 0.000 1.002 173 L CB 0.543 42.583 42.059 -0.031 0.000 1.383 173 L HN -0.104 nan 8.230 nan 0.000 0.582 174 S N 0.430 116.061 115.700 -0.116 0.000 3.561 174 S HA -0.133 4.335 4.470 -0.003 0.000 0.318 174 S C 0.233 174.851 174.600 0.030 0.000 1.181 174 S CA 0.372 58.512 58.200 -0.100 0.000 0.916 174 S CB -1.179 61.983 63.200 -0.064 0.000 0.966 174 S HN 0.200 nan 8.310 nan 0.000 0.550 175 V N 1.670 121.624 119.914 0.067 0.000 2.439 175 V HA 0.483 4.601 4.120 -0.003 0.000 0.282 175 V C 0.303 176.512 176.094 0.192 0.000 1.039 175 V CA -0.371 61.990 62.300 0.102 0.000 0.913 175 V CB 1.637 33.508 31.823 0.081 0.000 0.983 175 V HN 0.370 nan 8.190 nan 0.000 0.460 176 I N 3.988 124.656 120.570 0.164 0.000 2.354 176 I HA 0.310 4.479 4.170 -0.003 0.000 0.292 176 I C 1.180 177.367 176.117 0.117 0.000 0.989 176 I CA -0.422 60.997 61.300 0.199 0.000 1.188 176 I CB 1.437 39.564 38.000 0.211 0.000 1.342 176 I HN 0.760 nan 8.210 nan 0.000 0.457 177 H N 6.560 125.691 119.070 0.101 0.000 2.293 177 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 177 H C 1.045 176.373 175.328 -0.000 0.000 1.082 177 H CA 2.335 58.432 56.048 0.082 0.000 1.308 177 H CB 0.255 30.091 29.762 0.123 0.000 1.375 177 H HN 0.609 nan 8.280 nan 0.000 0.495 178 R N -1.769 118.825 120.500 0.156 0.000 3.785 178 R HA -0.169 4.169 4.340 -0.003 0.000 0.476 178 R C -0.539 175.898 176.300 0.228 0.000 0.905 178 R CA 1.095 57.166 56.100 -0.048 0.000 1.412 178 R CB -1.673 28.392 30.300 -0.391 0.000 2.077 178 R HN 0.392 nan 8.270 nan 0.000 0.504 179 D N 0.551 121.282 120.400 0.553 0.000 2.997 179 D HA 0.186 4.824 4.640 -0.003 0.000 0.362 179 D C -0.872 175.549 176.300 0.202 0.000 1.298 179 D CA -0.130 54.077 54.000 0.345 0.000 0.756 179 D CB 0.834 41.793 40.800 0.265 0.000 1.216 179 D HN -0.024 nan 8.370 nan 0.000 0.496 180 V N 2.556 122.505 119.914 0.059 0.000 2.470 180 V HA 0.335 4.453 4.120 -0.003 0.000 0.276 180 V C 0.488 176.518 176.094 -0.106 0.000 1.040 180 V CA 0.355 62.589 62.300 -0.109 0.000 1.008 180 V CB 0.555 32.362 31.823 -0.027 0.000 0.990 180 V HN 0.339 nan 8.190 nan 0.000 0.477 181 K N 3.884 124.167 120.400 -0.196 0.000 2.711 181 K HA 0.438 4.756 4.320 -0.003 0.000 0.294 181 K C -2.989 173.513 176.600 -0.163 0.000 1.037 181 K CA -1.420 54.630 56.287 -0.395 0.000 0.858 181 K CB 1.108 32.942 32.500 -1.110 0.000 1.521 181 K HN 0.059 nan 8.250 nan 0.000 0.386 182 P HA -0.162 nan 4.420 nan 0.000 0.220 182 P C 0.971 178.311 177.300 0.065 0.000 1.148 182 P CA 1.607 64.766 63.100 0.097 0.000 0.803 182 P CB 0.091 31.962 31.700 0.285 0.000 0.782 183 S N -2.068 113.638 115.700 0.010 0.000 2.607 183 S HA 0.006 4.474 4.470 -0.003 0.000 0.224 183 S C 1.216 175.819 174.600 0.004 0.000 0.969 183 S CA 0.590 58.800 58.200 0.017 0.000 0.927 183 S CB -1.166 62.037 63.200 0.004 0.000 0.772 183 S HN 0.222 nan 8.310 nan 0.000 0.533 184 N N 0.344 119.038 118.700 -0.010 0.000 2.204 184 N HA 0.273 5.011 4.740 -0.003 0.000 0.219 184 N C -1.197 174.318 175.510 0.008 0.000 1.151 184 N CA -0.139 52.917 53.050 0.009 0.000 0.867 184 N CB 1.219 39.732 38.487 0.043 0.000 1.043 184 N HN 0.165 nan 8.380 nan 0.000 0.516 185 V N 1.760 121.678 119.914 0.007 0.000 2.448 185 V HA 0.391 4.510 4.120 -0.003 0.000 0.295 185 V C -0.600 175.495 176.094 0.001 0.000 1.025 185 V CA -0.820 61.483 62.300 0.005 0.000 0.859 185 V CB 1.823 33.653 31.823 0.010 0.000 0.988 185 V HN 0.016 nan 8.190 nan 0.000 0.431 186 L N 5.026 126.237 121.223 -0.020 0.000 2.331 186 L HA 0.656 4.994 4.340 -0.003 0.000 0.275 186 L C -0.338 176.491 176.870 -0.069 0.000 1.022 186 L CA -0.263 54.554 54.840 -0.039 0.000 0.812 186 L CB 1.563 43.590 42.059 -0.053 0.000 1.257 186 L HN 0.609 nan 8.230 nan 0.000 0.435 187 I N 2.314 122.822 120.570 -0.102 0.000 2.769 187 I HA 0.512 4.680 4.170 -0.003 0.000 0.298 187 I C -1.300 174.740 176.117 -0.129 0.000 1.128 187 I CA -0.485 60.721 61.300 -0.157 0.000 1.031 187 I CB 2.102 39.911 38.000 -0.318 0.000 1.235 187 I HN 0.860 nan 8.210 nan 0.000 0.423 188 N N 4.883 123.517 118.700 -0.110 0.000 2.469 188 N HA 0.473 5.211 4.740 -0.003 0.000 0.286 188 N C 0.007 175.482 175.510 -0.060 0.000 1.275 188 N CA -0.294 52.713 53.050 -0.073 0.000 0.790 188 N CB 1.552 40.004 38.487 -0.057 0.000 1.446 188 N HN 0.554 nan 8.380 nan 0.000 0.501 189 A N -0.056 122.743 122.820 -0.034 0.000 2.121 189 A HA 0.066 4.385 4.320 -0.003 0.000 0.218 189 A C 1.598 179.172 177.584 -0.017 0.000 1.154 189 A CA 0.696 52.722 52.037 -0.018 0.000 0.679 189 A CB -0.886 18.109 19.000 -0.008 0.000 0.795 189 A HN 0.627 nan 8.150 nan 0.000 0.458 190 L N -1.311 119.896 121.223 -0.027 0.000 2.599 190 L HA 0.131 4.469 4.340 -0.003 0.000 0.230 190 L C 1.756 178.610 176.870 -0.027 0.000 1.141 190 L CA 0.553 55.378 54.840 -0.026 0.000 0.877 190 L CB -0.275 41.763 42.059 -0.034 0.000 1.009 190 L HN 0.569 nan 8.230 nan 0.000 0.447 191 G N -0.260 108.521 108.800 -0.032 0.000 2.159 191 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.256 191 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.256 191 G C 0.222 175.093 174.900 -0.049 0.000 0.977 191 G CA -0.097 44.982 45.100 -0.035 0.000 0.652 191 G HN 0.448 nan 8.290 nan 0.000 0.531 192 Q N -0.513 119.254 119.800 -0.054 0.000 2.354 192 Q HA 0.587 4.925 4.340 -0.003 0.000 0.244 192 Q C -0.082 175.886 176.000 -0.054 0.000 0.969 192 Q CA -0.306 55.467 55.803 -0.051 0.000 0.885 192 Q CB 2.135 30.832 28.738 -0.068 0.000 1.241 192 Q HN 0.203 nan 8.270 nan 0.000 0.461 193 V N 2.137 122.041 119.914 -0.017 0.000 2.540 193 V HA 0.480 4.599 4.120 -0.003 0.000 0.302 193 V C -0.303 175.818 176.094 0.045 0.000 1.035 193 V CA -0.617 61.676 62.300 -0.011 0.000 0.873 193 V CB 1.602 33.416 31.823 -0.015 0.000 0.992 193 V HN 0.703 nan 8.190 nan 0.000 0.428 197 D N 0.476 121.055 120.400 0.298 0.000 2.371 197 D HA 0.151 4.789 4.640 -0.003 0.000 0.221 197 D C 0.236 176.641 176.300 0.175 0.000 0.986 197 D CA 0.793 54.994 54.000 0.334 0.000 0.899 197 D CB 0.142 41.130 40.800 0.313 0.000 0.902 197 D HN 0.552 nan 8.370 nan 0.000 0.530 198 F N -2.854 117.101 119.950 0.009 0.000 2.715 198 F HA 0.670 5.195 4.527 -0.003 0.000 0.318 198 F C 0.275 176.100 175.800 0.042 0.000 1.141 198 F CA -1.699 56.188 58.000 -0.188 0.000 0.950 198 F CB 0.939 39.863 39.000 -0.127 0.000 1.374 198 F HN -0.257 nan 8.300 nan 0.000 0.477 199 G N 1.761 110.637 108.800 0.128 0.000 3.101 199 G HA2 0.272 4.231 3.960 -0.003 0.000 0.272 199 G HA3 0.272 4.231 3.960 -0.003 0.000 0.272 199 G C 0.428 175.355 174.900 0.044 0.000 0.801 199 G CA 0.008 45.149 45.100 0.069 0.000 1.978 199 G HN 0.717 nan 8.290 nan 0.000 0.591 200 I N 1.993 122.383 120.570 -0.299 0.000 2.454 200 I HA -0.179 3.989 4.170 -0.003 0.000 0.254 200 I C 2.762 178.957 176.117 0.130 0.000 1.156 200 I CA 1.853 63.125 61.300 -0.048 0.000 1.433 200 I CB 0.032 37.853 38.000 -0.299 0.000 1.082 200 I HN 0.411 nan 8.210 nan 0.000 0.432 201 S N -0.101 115.616 115.700 0.028 0.000 2.400 201 S HA -0.104 4.364 4.470 -0.003 0.000 0.232 201 S C 2.242 176.836 174.600 -0.010 0.000 1.025 201 S CA 0.885 59.097 58.200 0.020 0.000 0.993 201 S CB -1.727 61.475 63.200 0.002 0.000 0.808 201 S HN 0.504 nan 8.310 nan 0.000 0.478 202 G N -0.216 108.528 108.800 -0.094 0.000 2.498 202 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.219 202 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.219 202 G C 0.924 175.676 174.900 -0.246 0.000 1.119 202 G CA 0.599 45.565 45.100 -0.224 0.000 0.766 202 G HN 0.666 nan 8.290 nan 0.000 0.552 203 Y N -0.892 119.423 120.300 0.025 0.000 2.497 203 Y HA 0.378 4.926 4.550 -0.003 0.000 0.265 203 Y C 0.745 176.639 175.900 -0.009 0.000 1.111 203 Y CA -0.727 57.384 58.100 0.019 0.000 1.288 203 Y CB 0.301 38.788 38.460 0.046 0.000 1.082 203 Y HN -0.057 nan 8.280 nan 0.000 0.536 204 L N 0.721 122.019 121.223 0.125 0.000 2.349 204 L HA 0.172 4.510 4.340 -0.003 0.000 0.275 204 L C 0.252 177.128 176.870 0.010 0.000 1.115 204 L CA -0.897 53.976 54.840 0.055 0.000 0.820 204 L CB 0.593 42.689 42.059 0.062 0.000 1.135 204 L HN -0.170 nan 8.230 nan 0.000 0.445 205 V N 3.680 123.575 119.914 -0.031 0.000 2.843 205 V HA -0.009 4.109 4.120 -0.003 0.000 0.305 205 V C 0.502 176.591 176.094 -0.009 0.000 1.120 205 V CA 0.493 62.771 62.300 -0.036 0.000 1.254 205 V CB 0.265 32.040 31.823 -0.080 0.000 0.901 205 V HN 0.806 nan 8.190 nan 0.000 0.503 206 D N 1.057 121.456 120.400 -0.002 0.000 2.798 206 D HA 0.490 5.128 4.640 -0.003 0.000 0.308 206 D C -1.574 174.732 176.300 0.010 0.000 1.187 206 D CA -0.284 53.721 54.000 0.009 0.000 1.033 206 D CB 2.706 43.512 40.800 0.010 0.000 1.445 206 D HN 0.766 nan 8.370 nan 0.000 0.550 218 P HA 0.208 nan 4.420 nan 0.000 0.268 218 P C -1.052 176.363 177.300 0.191 0.000 1.282 218 P CA 0.397 63.521 63.100 0.041 0.000 0.880 218 P CB -0.252 31.447 31.700 -0.001 0.000 0.971 222 P HA -0.153 nan 4.420 nan 0.000 0.216 222 P C 0.863 177.957 177.300 -0.343 0.000 1.153 222 P CA 2.050 64.842 63.100 -0.514 0.000 0.858 222 P CB 0.142 31.544 31.700 -0.497 0.000 0.789 223 E N -0.661 119.334 120.200 -0.342 0.000 2.204 223 E HA -0.145 4.204 4.350 -0.003 0.000 0.195 223 E C 2.069 178.550 176.600 -0.198 0.000 0.990 223 E CA 0.879 57.139 56.400 -0.234 0.000 0.821 223 E CB -0.710 28.856 29.700 -0.223 0.000 0.750 223 E HN 0.184 nan 8.360 nan 0.000 0.477 224 R N 0.101 120.465 120.500 -0.226 0.000 2.115 224 R HA 0.086 4.424 4.340 -0.003 0.000 0.226 224 R C 2.232 178.475 176.300 -0.094 0.000 1.100 224 R CA 0.803 56.818 56.100 -0.142 0.000 0.980 224 R CB -0.239 29.990 30.300 -0.118 0.000 0.875 224 R HN 0.313 nan 8.270 nan 0.000 0.445 225 I N 0.237 120.729 120.570 -0.129 0.000 2.400 225 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 225 I C 0.768 176.836 176.117 -0.081 0.000 1.109 225 I CA 0.873 62.114 61.300 -0.099 0.000 1.425 225 I CB -0.018 37.898 38.000 -0.141 0.000 1.094 225 I HN -0.010 nan 8.210 nan 0.000 0.425 226 N N 1.023 119.660 118.700 -0.105 0.000 2.696 226 N HA 0.216 4.954 4.740 -0.003 0.000 0.308 226 N C -2.504 172.958 175.510 -0.079 0.000 1.915 226 N CA -1.979 51.024 53.050 -0.078 0.000 0.906 226 N CB 0.413 38.848 38.487 -0.087 0.000 1.284 226 N HN -0.024 nan 8.380 nan 0.000 0.488 227 P HA 0.094 nan 4.420 nan 0.000 0.272 227 P C -0.089 177.181 177.300 -0.050 0.000 1.230 227 P CA -0.005 63.055 63.100 -0.067 0.000 0.788 227 P CB 1.432 33.100 31.700 -0.053 0.000 0.949 228 E N 0.617 120.787 120.200 -0.049 0.000 2.359 228 E HA 0.099 4.447 4.350 -0.003 0.000 0.255 228 E C 1.369 177.953 176.600 -0.027 0.000 1.191 228 E CA -0.750 55.627 56.400 -0.038 0.000 0.952 228 E CB 0.301 29.977 29.700 -0.040 0.000 1.152 228 E HN 0.280 nan 8.360 nan 0.000 0.496 229 L N 1.138 122.348 121.223 -0.022 0.000 2.040 229 L HA -0.244 4.095 4.340 -0.003 0.000 0.228 229 L C 0.082 176.943 176.870 -0.014 0.000 1.092 229 L CA 2.116 56.946 54.840 -0.016 0.000 0.805 229 L CB -0.289 41.762 42.059 -0.014 0.000 0.905 229 L HN 0.675 nan 8.230 nan 0.000 0.443 230 N N -0.988 117.703 118.700 -0.016 0.000 2.572 230 N HA 0.167 4.905 4.740 -0.003 0.000 0.287 230 N C -1.067 174.431 175.510 -0.019 0.000 1.136 230 N CA -0.427 52.614 53.050 -0.015 0.000 0.900 230 N CB 1.063 39.545 38.487 -0.008 0.000 1.484 230 N HN 0.295 nan 8.380 nan 0.000 0.526 231 Q N 1.602 121.387 119.800 -0.024 0.000 2.237 231 Q HA 0.356 4.694 4.340 -0.003 0.000 0.219 231 Q C -0.511 175.480 176.000 -0.015 0.000 0.999 231 Q CA -0.430 55.355 55.803 -0.029 0.000 0.959 231 Q CB 1.416 30.125 28.738 -0.048 0.000 1.173 231 Q HN 0.275 nan 8.270 nan 0.000 0.527 232 K N 0.952 121.345 120.400 -0.013 0.000 2.478 232 K HA 0.347 4.665 4.320 -0.003 0.000 0.236 232 K C -0.223 176.389 176.600 0.020 0.000 1.021 232 K CA -0.140 56.151 56.287 0.005 0.000 1.010 232 K CB 1.080 33.585 32.500 0.007 0.000 1.331 232 K HN 0.877 nan 8.250 nan 0.000 0.470 233 G N 2.160 110.981 108.800 0.035 0.000 3.147 233 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.605 233 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.605 233 G C -0.488 174.473 174.900 0.101 0.000 1.632 233 G CA -0.514 44.633 45.100 0.079 0.000 1.148 233 G HN 0.625 nan 8.290 nan 0.000 0.587 234 Y N 1.013 121.326 120.300 0.022 0.000 2.811 234 Y HA 0.342 4.891 4.550 -0.003 0.000 0.334 234 Y C 1.188 177.107 175.900 0.032 0.000 1.247 234 Y CA 1.474 59.590 58.100 0.028 0.000 1.526 234 Y CB 0.495 38.982 38.460 0.045 0.000 1.284 234 Y HN 1.155 nan 8.280 nan 0.000 0.586 235 S N 3.704 119.397 115.700 -0.012 0.000 2.570 235 S HA 0.334 4.802 4.470 -0.003 0.000 0.286 235 S C 0.478 175.095 174.600 0.028 0.000 1.099 235 S CA -0.366 57.855 58.200 0.035 0.000 0.913 235 S CB 1.165 64.328 63.200 -0.061 0.000 1.085 235 S HN 1.016 nan 8.310 nan 0.000 0.480 236 V N 0.756 120.663 119.914 -0.012 0.000 2.688 236 V HA -0.060 4.058 4.120 -0.003 0.000 0.256 236 V C 2.007 178.032 176.094 -0.115 0.000 1.084 236 V CA 1.371 63.638 62.300 -0.056 0.000 1.103 236 V CB -1.102 30.508 31.823 -0.356 0.000 0.688 236 V HN 0.785 nan 8.190 nan 0.000 0.480 237 K N 1.116 121.427 120.400 -0.148 0.000 2.211 237 K HA 0.004 4.322 4.320 -0.003 0.000 0.203 237 K C 2.348 178.916 176.600 -0.055 0.000 1.050 237 K CA 1.511 57.718 56.287 -0.133 0.000 0.945 237 K CB -0.523 31.901 32.500 -0.128 0.000 0.732 237 K HN 0.641 nan 8.250 nan 0.000 0.451 238 S N 1.540 117.169 115.700 -0.118 0.000 2.387 238 S HA -0.091 4.377 4.470 -0.003 0.000 0.226 238 S C 1.321 176.028 174.600 0.178 0.000 1.026 238 S CA 1.037 59.177 58.200 -0.100 0.000 0.972 238 S CB -0.104 62.755 63.200 -0.568 0.000 0.814 238 S HN 0.258 nan 8.310 nan 0.000 0.477 239 D N 1.430 121.998 120.400 0.281 0.000 2.178 239 D HA 0.027 4.665 4.640 -0.003 0.000 0.201 239 D C 1.692 178.138 176.300 0.244 0.000 0.980 239 D CA 0.654 54.854 54.000 0.333 0.000 0.842 239 D CB -0.232 40.794 40.800 0.376 0.000 0.948 239 D HN 0.339 nan 8.370 nan 0.000 0.472 240 I N 0.292 120.948 120.570 0.144 0.000 2.439 240 I HA -0.176 3.992 4.170 -0.003 0.000 0.251 240 I C 2.331 178.496 176.117 0.080 0.000 1.139 240 I CA 0.453 61.788 61.300 0.059 0.000 1.438 240 I CB 0.075 37.998 38.000 -0.129 0.000 1.085 240 I HN 0.188 nan 8.210 nan 0.000 0.427 241 W N 1.601 122.883 121.300 -0.030 0.000 2.355 241 W HA -0.209 4.449 4.660 -0.003 0.000 0.309 241 W C 2.377 178.928 176.519 0.054 0.000 1.206 241 W CA 1.752 59.088 57.345 -0.015 0.000 1.284 241 W CB -0.552 28.898 29.460 -0.018 0.000 1.145 241 W HN 0.049 nan 8.180 nan 0.000 0.502 242 S N 1.626 117.560 115.700 0.390 0.000 2.382 242 S HA -0.240 4.228 4.470 -0.003 0.000 0.228 242 S C 1.780 176.480 174.600 0.165 0.000 1.027 242 S CA 1.541 59.943 58.200 0.336 0.000 0.991 242 S CB -0.861 62.575 63.200 0.393 0.000 0.823 242 S HN 0.333 nan 8.310 nan 0.000 0.469 243 L N 2.195 123.491 121.223 0.121 0.000 2.079 243 L HA -0.015 4.324 4.340 -0.003 0.000 0.210 243 L C 2.108 178.996 176.870 0.030 0.000 1.081 243 L CA 2.055 56.952 54.840 0.095 0.000 0.752 243 L CB -1.136 41.000 42.059 0.128 0.000 0.896 243 L HN 0.272 nan 8.230 nan 0.000 0.433 244 G N -0.286 108.444 108.800 -0.118 0.000 2.403 244 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.216 244 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.216 244 G C 1.482 176.219 174.900 -0.272 0.000 1.154 244 G CA 0.726 45.688 45.100 -0.230 0.000 0.784 244 G HN 0.356 nan 8.290 nan 0.000 0.538 245 I N 1.825 122.214 120.570 -0.300 0.000 2.179 245 I HA -0.071 4.097 4.170 -0.003 0.000 0.242 245 I C 1.924 178.034 176.117 -0.012 0.000 1.088 245 I CA 0.738 61.908 61.300 -0.217 0.000 1.357 245 I CB -1.755 36.211 38.000 -0.057 0.000 1.051 245 I HN 0.023 nan 8.210 nan 0.000 0.409 249 E N 2.478 122.554 120.200 -0.206 0.000 2.085 249 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 249 E C 2.056 178.447 176.600 -0.348 0.000 0.994 249 E CA 1.719 57.996 56.400 -0.203 0.000 0.801 249 E CB 0.072 29.767 29.700 -0.008 0.000 0.743 249 E HN 0.480 nan 8.360 nan 0.000 0.453 250 L N 0.021 121.098 121.223 -0.243 0.000 2.217 250 L HA -0.039 4.299 4.340 -0.003 0.000 0.211 250 L C 2.532 179.326 176.870 -0.127 0.000 1.107 250 L CA 0.813 55.504 54.840 -0.249 0.000 0.783 250 L CB -0.228 41.815 42.059 -0.028 0.000 0.919 250 L HN 0.216 nan 8.230 nan 0.000 0.442 251 A N 0.490 123.252 122.820 -0.098 0.000 1.930 251 A HA -0.041 4.277 4.320 -0.003 0.000 0.215 251 A C 2.050 179.660 177.584 0.044 0.000 1.176 251 A CA 1.193 53.207 52.037 -0.039 0.000 0.632 251 A CB -0.394 18.383 19.000 -0.373 0.000 0.819 251 A HN 0.516 nan 8.150 nan 0.000 0.445 252 I N -3.647 116.882 120.570 -0.069 0.000 3.956 252 I HA 0.224 4.392 4.170 -0.003 0.000 0.333 252 I C -0.273 175.837 176.117 -0.011 0.000 1.302 252 I CA -0.332 60.973 61.300 0.008 0.000 1.122 252 I CB 0.391 38.368 38.000 -0.039 0.000 1.013 252 I HN -0.008 nan 8.210 nan 0.000 0.405 253 L N 1.828 122.986 121.223 -0.109 0.000 3.717 253 L HA -0.221 4.117 4.340 -0.003 0.000 0.414 253 L C 0.129 177.065 176.870 0.110 0.000 1.228 253 L CA 1.200 55.998 54.840 -0.070 0.000 0.918 253 L CB -2.807 39.342 42.059 0.150 0.000 1.865 253 L HN 0.882 nan 8.230 nan 0.000 0.922 254 R N -0.670 119.844 120.500 0.022 0.000 2.664 254 R HA 0.410 4.749 4.340 -0.003 0.000 0.260 254 R C -0.901 175.468 176.300 0.115 0.000 1.062 254 R CA -0.832 55.360 56.100 0.154 0.000 0.902 254 R CB 1.245 31.603 30.300 0.097 0.000 1.258 254 R HN -0.137 nan 8.270 nan 0.000 0.465 255 F N 5.480 125.473 119.950 0.072 0.000 2.529 255 F HA 0.334 4.859 4.527 -0.003 0.000 0.365 255 F C -1.495 174.272 175.800 -0.055 0.000 1.102 255 F CA -1.826 56.181 58.000 0.011 0.000 1.271 255 F CB 1.138 40.157 39.000 0.032 0.000 1.120 255 F HN 0.454 nan 8.300 nan 0.000 0.579 256 P HA -0.050 nan 4.420 nan 0.000 0.245 256 P C -1.033 175.824 177.300 -0.739 0.000 1.212 256 P CA 0.931 63.606 63.100 -0.708 0.000 0.774 256 P CB -0.146 31.081 31.700 -0.789 0.000 0.999 257 Y N 0.200 120.181 120.300 -0.532 0.000 2.528 257 Y HA 0.270 4.818 4.550 -0.003 0.000 0.335 257 Y C 0.965 176.788 175.900 -0.128 0.000 1.093 257 Y CA -1.023 56.932 58.100 -0.243 0.000 1.134 257 Y CB 0.678 39.050 38.460 -0.147 0.000 1.253 257 Y HN -0.247 nan 8.280 nan 0.000 0.478 258 D N 0.269 120.613 120.400 -0.093 0.000 2.414 258 D HA 0.079 4.717 4.640 -0.003 0.000 0.242 258 D C -0.057 176.006 176.300 -0.396 0.000 1.129 258 D CA 0.425 54.154 54.000 -0.452 0.000 0.885 258 D CB 1.232 41.272 40.800 -1.266 0.000 1.198 258 D HN 0.478 nan 8.370 nan 0.000 0.437 259 S N 0.515 116.066 115.700 -0.248 0.000 2.780 259 S HA 0.044 4.512 4.470 -0.003 0.000 0.248 259 S C 1.206 175.785 174.600 -0.034 0.000 1.036 259 S CA -0.779 57.353 58.200 -0.113 0.000 1.061 259 S CB 0.028 63.251 63.200 0.039 0.000 1.037 259 S HN 0.631 nan 8.310 nan 0.000 0.584 260 W N 2.256 123.593 121.300 0.061 0.000 2.374 260 W HA 0.266 4.925 4.660 -0.003 0.000 0.288 260 W C 0.957 177.499 176.519 0.039 0.000 1.218 260 W CA 0.332 57.704 57.345 0.045 0.000 1.245 260 W CB -1.212 28.274 29.460 0.042 0.000 1.126 260 W HN 0.180 nan 8.180 nan 0.000 0.545 261 G N 0.772 109.543 108.800 -0.049 0.000 2.651 261 G HA2 0.282 4.240 3.960 -0.003 0.000 0.260 261 G HA3 0.282 4.240 3.960 -0.003 0.000 0.260 261 G C -0.079 174.853 174.900 0.053 0.000 1.216 261 G CA -0.184 44.952 45.100 0.059 0.000 0.913 261 G HN 0.012 nan 8.290 nan 0.000 0.535 262 T N 1.696 116.300 114.554 0.084 0.000 2.902 262 T HA 0.013 4.361 4.350 -0.003 0.000 0.317 262 T C -0.985 173.748 174.700 0.056 0.000 1.064 262 T CA 0.172 62.324 62.100 0.088 0.000 1.130 262 T CB 0.728 69.682 68.868 0.142 0.000 1.073 262 T HN 0.290 nan 8.240 nan 0.000 0.524 263 P HA -0.066 nan 4.420 nan 0.000 0.218 263 P C 1.266 178.599 177.300 0.055 0.000 1.148 263 P CA 0.667 63.787 63.100 0.034 0.000 0.822 263 P CB -0.032 31.694 31.700 0.043 0.000 0.784 264 F N 0.833 120.763 119.950 -0.033 0.000 2.134 264 F HA -0.184 4.341 4.527 -0.003 0.000 0.299 264 F C 2.076 177.845 175.800 -0.052 0.000 1.097 264 F CA 1.694 59.671 58.000 -0.038 0.000 1.264 264 F CB -0.807 38.179 39.000 -0.024 0.000 1.001 264 F HN -0.103 nan 8.300 nan 0.000 0.479 265 Q N -0.350 119.354 119.800 -0.160 0.000 2.172 265 Q HA -0.177 4.161 4.340 -0.003 0.000 0.200 265 Q C 2.180 177.998 176.000 -0.304 0.000 0.964 265 Q CA 1.552 57.183 55.803 -0.287 0.000 0.855 265 Q CB -0.171 28.525 28.738 -0.070 0.000 0.918 265 Q HN 0.585 nan 8.270 nan 0.000 0.444 266 Q N 0.268 119.934 119.800 -0.224 0.000 2.079 266 Q HA -0.117 4.221 4.340 -0.003 0.000 0.200 266 Q C 2.086 177.907 176.000 -0.299 0.000 0.974 266 Q CA 0.980 56.637 55.803 -0.243 0.000 0.840 266 Q CB -0.061 28.578 28.738 -0.165 0.000 0.898 266 Q HN 0.350 nan 8.270 nan 0.000 0.430 267 L N 0.843 121.900 121.223 -0.276 0.000 2.046 267 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 267 L C 2.568 179.224 176.870 -0.357 0.000 1.077 267 L CA 1.262 55.936 54.840 -0.276 0.000 0.747 267 L CB -0.431 41.516 42.059 -0.185 0.000 0.896 267 L HN 0.162 nan 8.230 nan 0.000 0.432 268 K N 0.315 120.413 120.400 -0.504 0.000 2.063 268 K HA -0.302 4.017 4.320 -0.003 0.000 0.208 268 K C 2.225 178.625 176.600 -0.333 0.000 1.048 268 K CA 1.913 57.901 56.287 -0.498 0.000 0.928 268 K CB -0.135 31.905 32.500 -0.766 0.000 0.713 268 K HN 0.278 nan 8.250 nan 0.000 0.442 269 Q N 0.302 119.908 119.800 -0.323 0.000 2.135 269 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 269 Q C 1.859 177.691 176.000 -0.280 0.000 0.981 269 Q CA 1.798 57.453 55.803 -0.247 0.000 0.856 269 Q CB 0.031 28.633 28.738 -0.226 0.000 0.902 269 Q HN 0.239 nan 8.270 nan 0.000 0.425 270 V N 0.866 120.502 119.914 -0.463 0.000 2.295 270 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 270 V C 2.427 178.396 176.094 -0.209 0.000 1.049 270 V CA 1.734 63.767 62.300 -0.446 0.000 1.024 270 V CB -0.596 30.949 31.823 -0.463 0.000 0.648 270 V HN 0.606 nan 8.190 nan 0.000 0.447 271 V N -1.425 118.356 119.914 -0.222 0.000 2.591 271 V HA -0.100 4.019 4.120 -0.003 0.000 0.249 271 V C 1.965 177.990 176.094 -0.114 0.000 1.053 271 V CA 2.004 64.197 62.300 -0.178 0.000 1.068 271 V CB -0.346 31.371 31.823 -0.177 0.000 0.689 271 V HN 0.631 nan 8.190 nan 0.000 0.462 272 E N -0.064 120.075 120.200 -0.103 0.000 2.201 272 E HA 0.137 4.486 4.350 -0.003 0.000 0.193 272 E C 0.721 177.307 176.600 -0.023 0.000 0.957 272 E CA 0.155 56.517 56.400 -0.064 0.000 0.858 272 E CB 0.244 29.900 29.700 -0.074 0.000 0.816 272 E HN 0.727 nan 8.360 nan 0.000 0.475 273 E N 1.373 121.572 120.200 -0.001 0.000 2.314 273 E HA 0.198 4.546 4.350 -0.003 0.000 0.262 273 E C -2.451 174.197 176.600 0.080 0.000 1.093 273 E CA -2.161 54.262 56.400 0.039 0.000 0.908 273 E CB 0.713 30.446 29.700 0.054 0.000 1.091 273 E HN -0.099 nan 8.360 nan 0.000 0.425 274 P HA -0.058 nan 4.420 nan 0.000 0.268 274 P C -0.736 176.614 177.300 0.084 0.000 1.208 274 P CA 0.016 63.148 63.100 0.053 0.000 0.777 274 P CB 0.490 32.194 31.700 0.008 0.000 0.875 275 S N 2.261 118.015 115.700 0.090 0.000 2.593 275 S HA 0.379 4.847 4.470 -0.003 0.000 0.269 275 S C -2.292 172.196 174.600 -0.186 0.000 1.334 275 S CA -1.123 57.101 58.200 0.040 0.000 1.015 275 S CB -0.819 62.416 63.200 0.058 0.000 0.912 275 S HN 0.252 nan 8.310 nan 0.000 0.541 276 P HA 0.208 nan 4.420 nan 0.000 0.268 276 P C -0.685 176.399 177.300 -0.359 0.000 1.205 276 P CA -0.030 62.793 63.100 -0.461 0.000 0.771 276 P CB 0.271 31.559 31.700 -0.687 0.000 0.858 277 Q N 1.053 120.681 119.800 -0.287 0.000 2.301 277 Q HA 0.469 4.808 4.340 -0.003 0.000 0.267 277 Q C -0.820 175.015 176.000 -0.275 0.000 1.035 277 Q CA -1.191 54.457 55.803 -0.257 0.000 0.856 277 Q CB 1.549 30.182 28.738 -0.175 0.000 1.337 277 Q HN 0.245 nan 8.270 nan 0.000 0.450 278 L N 2.923 123.954 121.223 -0.319 0.000 2.380 278 L HA 0.308 4.646 4.340 -0.003 0.000 0.273 278 L C -2.215 174.586 176.870 -0.116 0.000 1.138 278 L CA -1.712 52.932 54.840 -0.326 0.000 0.832 278 L CB 0.360 42.058 42.059 -0.600 0.000 1.124 278 L HN 0.417 nan 8.230 nan 0.000 0.454 279 P HA 0.106 nan 4.420 nan 0.000 0.265 279 P C -0.040 177.316 177.300 0.092 0.000 1.222 279 P CA -0.020 63.118 63.100 0.063 0.000 0.767 279 P CB 0.737 32.488 31.700 0.086 0.000 0.801 280 A N 3.934 126.770 122.820 0.027 0.000 2.125 280 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 280 A C 1.412 179.009 177.584 0.022 0.000 1.156 280 A CA 1.511 53.566 52.037 0.030 0.000 0.671 280 A CB -0.590 18.414 19.000 0.007 0.000 0.794 280 A HN 0.543 nan 8.150 nan 0.000 0.459 281 D N -1.170 119.225 120.400 -0.008 0.000 2.360 281 D HA 0.037 4.675 4.640 -0.003 0.000 0.210 281 D C 1.199 177.438 176.300 -0.102 0.000 1.047 281 D CA 0.517 54.495 54.000 -0.038 0.000 0.854 281 D CB -0.117 40.661 40.800 -0.037 0.000 0.936 281 D HN 0.421 nan 8.370 nan 0.000 0.514 282 K N -1.048 119.250 120.400 -0.171 0.000 2.355 282 K HA 0.231 4.549 4.320 -0.003 0.000 0.198 282 K C -0.570 175.587 176.600 -0.738 0.000 1.039 282 K CA -0.028 55.978 56.287 -0.468 0.000 1.075 282 K CB 0.834 32.962 32.500 -0.619 0.000 0.870 282 K HN -0.026 nan 8.250 nan 0.000 0.540 283 F N 0.207 120.158 119.950 0.003 0.000 2.599 283 F HA 0.206 4.731 4.527 -0.003 0.000 0.311 283 F C 0.440 176.283 175.800 0.071 0.000 1.076 283 F CA -1.429 56.603 58.000 0.053 0.000 0.937 283 F CB 1.414 40.393 39.000 -0.035 0.000 1.282 283 F HN -0.195 nan 8.300 nan 0.000 0.460 284 S N 0.849 116.764 115.700 0.359 0.000 2.576 284 S HA 0.395 4.863 4.470 -0.003 0.000 0.272 284 S C 1.055 175.785 174.600 0.216 0.000 1.352 284 S CA -0.150 58.204 58.200 0.257 0.000 1.021 284 S CB 1.166 64.551 63.200 0.308 0.000 0.887 284 S HN 0.904 nan 8.310 nan 0.000 0.542 285 A N 1.444 124.359 122.820 0.159 0.000 1.902 285 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 285 A C 2.030 179.717 177.584 0.172 0.000 1.181 285 A CA 1.771 53.883 52.037 0.125 0.000 0.623 285 A CB -1.178 17.877 19.000 0.092 0.000 0.818 285 A HN 0.915 nan 8.150 nan 0.000 0.443 286 E N -1.023 119.322 120.200 0.242 0.000 2.085 286 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 286 E C 1.670 178.491 176.600 0.368 0.000 0.994 286 E CA 1.320 57.944 56.400 0.374 0.000 0.801 286 E CB -0.361 29.602 29.700 0.438 0.000 0.743 286 E HN 0.633 nan 8.360 nan 0.000 0.453 287 F N 0.382 120.312 119.950 -0.033 0.000 2.206 287 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 287 F C 1.854 177.447 175.800 -0.344 0.000 1.090 287 F CA 0.571 58.194 58.000 -0.628 0.000 1.323 287 F CB -0.448 38.221 39.000 -0.552 0.000 1.028 287 F HN -0.152 nan 8.300 nan 0.000 0.492 288 V N 0.337 120.166 119.914 -0.142 0.000 2.358 288 V HA -0.277 3.842 4.120 -0.003 0.000 0.246 288 V C 2.134 178.164 176.094 -0.105 0.000 1.047 288 V CA 2.179 64.350 62.300 -0.215 0.000 1.035 288 V CB -0.809 30.966 31.823 -0.080 0.000 0.658 288 V HN 0.257 nan 8.190 nan 0.000 0.452 289 D N -0.450 119.981 120.400 0.052 0.000 2.117 289 D HA -0.229 4.409 4.640 -0.003 0.000 0.197 289 D C 1.934 178.286 176.300 0.087 0.000 0.987 289 D CA 1.294 55.370 54.000 0.126 0.000 0.829 289 D CB -0.179 40.788 40.800 0.277 0.000 0.961 289 D HN 0.394 nan 8.370 nan 0.000 0.460 290 F N 0.148 119.999 119.950 -0.166 0.000 2.134 290 F HA -0.126 4.400 4.527 -0.003 0.000 0.299 290 F C 2.365 177.976 175.800 -0.316 0.000 1.097 290 F CA 1.477 59.172 58.000 -0.508 0.000 1.264 290 F CB -0.560 38.147 39.000 -0.489 0.000 1.001 290 F HN -0.101 nan 8.300 nan 0.000 0.479 291 T N -1.142 113.361 114.554 -0.086 0.000 2.777 291 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 291 T C 2.287 176.807 174.700 -0.300 0.000 1.040 291 T CA 1.589 63.550 62.100 -0.231 0.000 1.141 291 T CB -0.498 68.109 68.868 -0.435 0.000 0.868 291 T HN 0.422 nan 8.240 nan 0.000 0.444 292 S N 0.274 115.831 115.700 -0.238 0.000 2.406 292 S HA -0.105 4.363 4.470 -0.003 0.000 0.228 292 S C 2.051 176.545 174.600 -0.177 0.000 1.020 292 S CA 0.762 58.843 58.200 -0.199 0.000 0.965 292 S CB -0.313 62.803 63.200 -0.138 0.000 0.798 292 S HN 0.364 nan 8.310 nan 0.000 0.488 293 Q N 0.941 120.627 119.800 -0.190 0.000 2.030 293 Q HA -0.077 4.261 4.340 -0.003 0.000 0.204 293 Q C 2.624 178.489 176.000 -0.226 0.000 0.986 293 Q CA 1.722 57.414 55.803 -0.185 0.000 0.843 293 Q CB -1.514 27.095 28.738 -0.215 0.000 0.904 293 Q HN 0.690 nan 8.270 nan 0.000 0.420 294 C N 0.225 119.316 119.300 -0.348 0.000 2.410 294 C HA -0.075 4.383 4.460 -0.003 0.000 0.281 294 C C 2.229 177.092 174.990 -0.210 0.000 1.318 294 C CA 0.422 59.256 59.018 -0.307 0.000 1.776 294 C CB -0.886 26.627 27.740 -0.378 0.000 1.942 294 C HN 0.343 nan 8.230 nan 0.000 0.508 295 L N 0.159 121.223 121.223 -0.265 0.000 2.872 295 L HA 0.154 4.492 4.340 -0.003 0.000 0.245 295 L C 0.267 177.141 176.870 0.007 0.000 1.211 295 L CA -0.080 54.551 54.840 -0.348 0.000 1.013 295 L CB -0.281 41.406 42.059 -0.620 0.000 1.326 295 L HN 0.110 nan 8.230 nan 0.000 0.525 296 K N 1.401 121.834 120.400 0.055 0.000 2.472 296 K HA -0.014 4.304 4.320 -0.003 0.000 0.280 296 K C 1.011 177.744 176.600 0.222 0.000 1.028 296 K CA 0.089 56.432 56.287 0.093 0.000 1.045 296 K CB 0.816 33.334 32.500 0.030 0.000 0.902 296 K HN -0.001 nan 8.250 nan 0.000 0.478 297 K N 1.358 121.867 120.400 0.181 0.000 2.063 297 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 297 K C 0.765 177.368 176.600 0.005 0.000 1.048 297 K CA 1.012 57.371 56.287 0.121 0.000 0.928 297 K CB -0.152 32.382 32.500 0.057 0.000 0.713 297 K HN 0.490 nan 8.250 nan 0.000 0.442 298 N N 1.099 119.802 118.700 0.005 0.000 2.411 298 N HA -0.018 4.720 4.740 -0.003 0.000 0.259 298 N C 0.687 176.181 175.510 -0.027 0.000 1.103 298 N CA 0.188 53.220 53.050 -0.030 0.000 0.954 298 N CB 1.147 39.618 38.487 -0.025 0.000 1.085 298 N HN 0.036 nan 8.380 nan 0.000 0.485 299 S N 3.817 119.482 115.700 -0.058 0.000 2.402 299 S HA -0.089 4.379 4.470 -0.003 0.000 0.229 299 S C 1.355 175.922 174.600 -0.056 0.000 1.021 299 S CA 0.801 58.967 58.200 -0.058 0.000 0.974 299 S CB -0.142 62.997 63.200 -0.102 0.000 0.800 299 S HN 0.618 nan 8.310 nan 0.000 0.484 300 K N 1.053 121.420 120.400 -0.054 0.000 2.360 300 K HA -0.009 4.309 4.320 -0.003 0.000 0.201 300 K C 1.610 178.184 176.600 -0.044 0.000 1.046 300 K CA 1.230 57.487 56.287 -0.050 0.000 0.945 300 K CB -0.088 32.387 32.500 -0.042 0.000 0.750 300 K HN 0.610 nan 8.250 nan 0.000 0.464 301 E N 0.183 120.361 120.200 -0.036 0.000 2.474 301 E HA 0.025 4.373 4.350 -0.003 0.000 0.195 301 E C -0.138 176.436 176.600 -0.043 0.000 1.039 301 E CA -0.146 56.234 56.400 -0.032 0.000 0.881 301 E CB 0.465 30.152 29.700 -0.021 0.000 0.970 301 E HN 0.174 nan 8.360 nan 0.000 0.486 302 R N 2.372 122.840 120.500 -0.052 0.000 2.594 302 R HA 0.141 4.480 4.340 -0.003 0.000 0.272 302 R C -2.194 174.040 176.300 -0.110 0.000 1.074 302 R CA -1.510 54.542 56.100 -0.081 0.000 1.105 302 R CB -0.051 30.206 30.300 -0.073 0.000 1.008 302 R HN -0.023 nan 8.270 nan 0.000 0.472 303 P HA -0.007 nan 4.420 nan 0.000 0.272 303 P C -0.252 176.933 177.300 -0.191 0.000 1.240 303 P CA -0.266 62.755 63.100 -0.131 0.000 0.791 303 P CB 0.574 32.196 31.700 -0.130 0.000 0.978 304 T N -1.986 112.466 114.554 -0.171 0.000 2.849 304 T HA 0.206 4.555 4.350 -0.003 0.000 0.276 304 T C 1.055 175.610 174.700 -0.242 0.000 0.971 304 T CA -0.065 61.885 62.100 -0.251 0.000 0.949 304 T CB -0.156 68.632 68.868 -0.134 0.000 1.093 304 T HN 0.196 nan 8.240 nan 0.000 0.545 305 Y N 1.075 121.337 120.300 -0.064 0.000 2.145 305 Y HA 0.102 4.651 4.550 -0.002 0.000 0.286 305 Y C -0.438 175.402 175.900 -0.100 0.000 1.145 305 Y CA 0.975 59.032 58.100 -0.071 0.000 1.148 305 Y CB -2.286 36.158 38.460 -0.026 0.000 0.981 305 Y HN 0.530 nan 8.280 nan 0.000 0.507 306 P HA -0.125 nan 4.420 nan 0.000 0.218 306 P C 1.104 178.392 177.300 -0.020 0.000 1.149 306 P CA 1.804 64.914 63.100 0.018 0.000 0.817 306 P CB 0.031 31.754 31.700 0.037 0.000 0.785 307 E N -1.148 119.041 120.200 -0.018 0.000 2.072 307 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 307 E C 0.806 177.411 176.600 0.009 0.000 0.985 307 E CA 0.310 56.706 56.400 -0.007 0.000 0.801 307 E CB -0.403 29.286 29.700 -0.018 0.000 0.750 307 E HN 0.052 nan 8.360 nan 0.000 0.452 311 H N 2.135 121.315 119.070 0.182 0.000 2.897 311 H HA 0.035 4.589 4.556 -0.003 0.000 0.347 311 H C -1.694 173.814 175.328 0.301 0.000 1.068 311 H CA -0.656 55.556 56.048 0.273 0.000 1.426 311 H CB 1.298 31.316 29.762 0.426 0.000 1.410 311 H HN -0.060 nan 8.280 nan 0.000 0.597 312 P HA -0.207 nan 4.420 nan 0.000 0.216 312 P C 1.485 178.948 177.300 0.270 0.000 1.153 312 P CA 1.118 64.257 63.100 0.065 0.000 0.858 312 P CB -0.163 31.504 31.700 -0.055 0.000 0.789 313 F N -0.812 119.395 119.950 0.429 0.000 2.095 313 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 313 F C 2.189 178.068 175.800 0.132 0.000 1.104 313 F CA 1.453 59.608 58.000 0.258 0.000 1.232 313 F CB -1.011 38.083 39.000 0.157 0.000 0.987 313 F HN -0.180 nan 8.300 nan 0.000 0.475 314 F N 0.836 120.870 119.950 0.139 0.000 2.113 314 F HA -0.176 4.349 4.527 -0.003 0.000 0.297 314 F C 2.727 178.486 175.800 -0.069 0.000 1.103 314 F CA 2.275 60.264 58.000 -0.018 0.000 1.248 314 F CB -0.922 38.188 39.000 0.183 0.000 0.999 314 F HN 0.058 nan 8.300 nan 0.000 0.475 315 T N -0.536 114.152 114.554 0.223 0.000 2.788 315 T HA -0.240 4.108 4.350 -0.003 0.000 0.268 315 T C 1.883 176.497 174.700 -0.142 0.000 1.044 315 T CA 1.388 63.529 62.100 0.069 0.000 1.139 315 T CB -1.023 67.924 68.868 0.132 0.000 0.867 315 T HN 0.332 nan 8.240 nan 0.000 0.454 316 L N 1.469 122.558 121.223 -0.224 0.000 1.994 316 L HA -0.016 4.322 4.340 -0.003 0.000 0.208 316 L C 2.370 178.910 176.870 -0.550 0.000 1.071 316 L CA 1.897 56.496 54.840 -0.403 0.000 0.745 316 L CB -0.910 40.824 42.059 -0.542 0.000 0.892 316 L HN 0.355 nan 8.230 nan 0.000 0.431 317 H N -1.306 117.498 119.070 -0.444 0.000 2.529 317 H HA -0.023 4.531 4.556 -0.003 0.000 0.277 317 H C 1.997 177.045 175.328 -0.466 0.000 0.999 317 H CA 0.855 56.605 56.048 -0.496 0.000 1.256 317 H CB 0.195 29.531 29.762 -0.709 0.000 1.402 317 H HN 0.537 nan 8.280 nan 0.000 0.566 318 E N 0.523 120.447 120.200 -0.459 0.000 2.110 318 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 318 E C 1.337 177.790 176.600 -0.244 0.000 0.988 318 E CA 1.360 57.482 56.400 -0.463 0.000 0.804 318 E CB 0.170 29.526 29.700 -0.573 0.000 0.745 318 E HN 0.322 nan 8.360 nan 0.000 0.458 319 S N -0.041 115.539 115.700 -0.200 0.000 2.503 319 S HA 0.039 4.508 4.470 -0.003 0.000 0.215 319 S C 0.539 175.074 174.600 -0.108 0.000 1.003 319 S CA -0.251 57.875 58.200 -0.124 0.000 0.910 319 S CB 0.267 63.406 63.200 -0.101 0.000 0.790 319 S HN 0.151 nan 8.310 nan 0.000 0.514 320 K N 2.143 122.464 120.400 -0.132 0.000 2.298 320 K HA 0.328 4.647 4.320 -0.003 0.000 0.280 320 K C 0.261 176.820 176.600 -0.068 0.000 1.032 320 K CA -0.216 56.009 56.287 -0.104 0.000 0.958 320 K CB 0.484 32.906 32.500 -0.130 0.000 0.978 320 K HN 0.117 nan 8.250 nan 0.000 0.472 321 G N 2.861 111.630 108.800 -0.052 0.000 2.396 321 G HA2 0.191 4.150 3.960 -0.003 0.000 0.292 321 G HA3 0.191 4.150 3.960 -0.003 0.000 0.292 321 G C -0.844 174.037 174.900 -0.032 0.000 1.106 321 G CA -0.185 44.893 45.100 -0.037 0.000 1.055 321 G HN 0.568 nan 8.290 nan 0.000 0.424 322 T N 1.751 116.285 114.554 -0.033 0.000 2.881 322 T HA 0.200 4.549 4.350 -0.003 0.000 0.290 322 T C -0.867 173.820 174.700 -0.022 0.000 1.000 322 T CA -0.569 61.513 62.100 -0.031 0.000 0.978 322 T CB 1.953 70.792 68.868 -0.049 0.000 0.997 322 T HN 0.442 nan 8.240 nan 0.000 0.443 323 D N 3.217 123.614 120.400 -0.006 0.000 2.517 323 D HA 0.199 4.837 4.640 -0.003 0.000 0.220 323 D C 1.107 177.430 176.300 0.038 0.000 1.158 323 D CA -0.319 53.690 54.000 0.016 0.000 0.992 323 D CB 0.248 41.066 40.800 0.030 0.000 1.058 323 D HN 0.206 nan 8.370 nan 0.000 0.516 324 V N 3.399 123.326 119.914 0.023 0.000 2.379 324 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 324 V C 2.549 178.702 176.094 0.098 0.000 1.044 324 V CA 1.633 63.963 62.300 0.050 0.000 1.036 324 V CB -0.687 31.132 31.823 -0.006 0.000 0.664 324 V HN 0.591 nan 8.190 nan 0.000 0.453 325 A N -0.026 122.825 122.820 0.052 0.000 1.917 325 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 325 A C 2.500 180.127 177.584 0.071 0.000 1.182 325 A CA 2.564 54.627 52.037 0.044 0.000 0.633 325 A CB -0.829 18.182 19.000 0.018 0.000 0.819 325 A HN 0.500 nan 8.150 nan 0.000 0.448 326 S N -1.560 114.193 115.700 0.089 0.000 2.368 326 S HA -0.119 4.349 4.470 -0.003 0.000 0.225 326 S C 1.660 176.337 174.600 0.127 0.000 1.030 326 S CA 1.478 59.732 58.200 0.091 0.000 0.999 326 S CB -0.463 62.793 63.200 0.092 0.000 0.844 326 S HN 0.645 nan 8.310 nan 0.000 0.459 327 F N 2.185 122.169 119.950 0.057 0.000 2.186 327 F HA -0.058 4.467 4.527 -0.003 0.000 0.299 327 F C 2.020 177.913 175.800 0.156 0.000 1.090 327 F CA 0.814 58.871 58.000 0.095 0.000 1.307 327 F CB -0.343 38.719 39.000 0.103 0.000 1.019 327 F HN -0.047 nan 8.300 nan 0.000 0.489 328 V N 0.838 120.858 119.914 0.176 0.000 2.307 328 V HA -0.287 3.831 4.120 -0.003 0.000 0.245 328 V C 2.338 178.464 176.094 0.053 0.000 1.045 328 V CA 2.130 64.518 62.300 0.146 0.000 1.024 328 V CB -0.737 31.124 31.823 0.064 0.000 0.651 328 V HN 0.251 nan 8.190 nan 0.000 0.449 329 K N -0.281 120.131 120.400 0.020 0.000 2.097 329 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 329 K C 2.112 178.691 176.600 -0.035 0.000 1.049 329 K CA 1.074 57.361 56.287 0.001 0.000 0.933 329 K CB -0.257 32.245 32.500 0.004 0.000 0.717 329 K HN 0.246 nan 8.250 nan 0.000 0.442 330 L N 1.037 122.213 121.223 -0.079 0.000 2.056 330 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 330 L C 2.299 179.066 176.870 -0.173 0.000 1.078 330 L CA 1.459 56.227 54.840 -0.120 0.000 0.749 330 L CB -0.799 41.175 42.059 -0.142 0.000 0.901 330 L HN 0.200 nan 8.230 nan 0.000 0.433 331 I N -0.563 119.844 120.570 -0.272 0.000 2.439 331 I HA -0.235 3.933 4.170 -0.003 0.000 0.251 331 I C 2.446 178.490 176.117 -0.123 0.000 1.139 331 I CA 1.062 62.192 61.300 -0.284 0.000 1.438 331 I CB -0.491 37.229 38.000 -0.467 0.000 1.085 331 I HN 0.246 nan 8.210 nan 0.000 0.427 332 L N -0.010 121.198 121.223 -0.025 0.000 2.418 332 L HA 0.105 4.443 4.340 -0.003 0.000 0.218 332 L C 1.339 178.204 176.870 -0.008 0.000 1.125 332 L CA -0.001 54.849 54.840 0.018 0.000 0.835 332 L CB -0.258 41.845 42.059 0.073 0.000 0.953 332 L HN 0.113 nan 8.230 nan 0.000 0.454 333 A N 0.000 122.805 122.820 -0.026 0.000 2.254 333 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 333 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 333 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486