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 2w1g_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVHAXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKH 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.698 176.000 -0.504 0.000 1.003 127 Q CA 0.000 55.553 55.803 -0.417 0.000 1.022 127 Q CB 0.000 28.425 28.738 -0.521 0.000 1.108 128 W N 1.313 122.509 121.300 -0.174 0.000 2.253 128 W HA 0.731 5.387 4.660 -0.006 0.000 0.348 128 W C -0.046 176.135 176.519 -0.564 0.000 1.229 128 W CA 0.128 57.289 57.345 -0.306 0.000 1.335 128 W CB 1.331 30.683 29.460 -0.179 0.000 1.165 128 W HN 0.354 nan 8.180 nan 0.000 0.631 129 A N 0.855 123.433 122.820 -0.403 0.000 2.604 129 A HA 0.370 4.687 4.320 -0.004 0.000 0.295 129 A C -0.184 177.152 177.584 -0.413 0.000 1.067 129 A CA -0.752 50.925 52.037 -0.600 0.000 0.683 129 A CB 1.037 19.913 19.000 -0.205 0.000 1.281 129 A HN 0.653 nan 8.150 nan 0.000 0.407 130 L N 1.130 122.237 121.223 -0.194 0.000 2.089 130 L HA -0.202 4.135 4.340 -0.004 0.000 0.213 130 L C 2.399 179.303 176.870 0.057 0.000 1.079 130 L CA 3.042 57.917 54.840 0.057 0.000 0.758 130 L CB -0.457 41.633 42.059 0.052 0.000 0.891 130 L HN 0.941 nan 8.230 nan 0.000 0.433 131 E N -2.193 117.998 120.200 -0.014 0.000 2.472 131 E HA -0.194 4.154 4.350 -0.004 0.000 0.200 131 E C 0.902 177.450 176.600 -0.086 0.000 1.046 131 E CA 1.075 57.456 56.400 -0.032 0.000 0.871 131 E CB -0.392 29.288 29.700 -0.033 0.000 0.806 131 E HN 0.546 nan 8.360 nan 0.000 0.533 132 D N -0.144 120.152 120.400 -0.173 0.000 2.349 132 D HA 0.078 4.716 4.640 -0.004 0.000 0.215 132 D C -0.382 175.534 176.300 -0.640 0.000 1.016 132 D CA 0.467 54.227 54.000 -0.400 0.000 0.870 132 D CB 0.136 40.641 40.800 -0.490 0.000 0.917 132 D HN 0.155 nan 8.370 nan 0.000 0.524 133 F N 0.630 120.516 119.950 -0.107 0.000 2.561 133 F HA 0.324 4.849 4.527 -0.005 0.000 0.321 133 F C 0.442 176.191 175.800 -0.084 0.000 1.065 133 F CA -1.020 56.915 58.000 -0.109 0.000 0.934 133 F CB 1.872 40.800 39.000 -0.121 0.000 1.215 133 F HN -0.418 nan 8.300 nan 0.000 0.471 134 E N 3.136 123.414 120.200 0.130 0.000 2.129 134 E HA 0.380 4.728 4.350 -0.004 0.000 0.268 134 E C -0.898 175.723 176.600 0.034 0.000 0.900 134 E CA -0.583 55.846 56.400 0.049 0.000 0.755 134 E CB 1.637 31.346 29.700 0.015 0.000 1.117 134 E HN 0.290 nan 8.360 nan 0.000 0.410 135 I N 2.758 123.321 120.570 -0.012 0.000 2.395 135 I HA 0.241 4.409 4.170 -0.004 0.000 0.289 135 I C 0.961 177.055 176.117 -0.038 0.000 1.023 135 I CA 0.224 61.489 61.300 -0.059 0.000 1.350 135 I CB 0.941 38.831 38.000 -0.183 0.000 1.409 135 I HN 0.633 nan 8.210 nan 0.000 0.507 136 G N 6.652 115.451 108.800 -0.002 0.000 3.194 136 G HA2 0.435 4.393 3.960 -0.004 0.000 0.160 136 G HA3 0.435 4.393 3.960 -0.004 0.000 0.160 136 G C -0.120 174.830 174.900 0.084 0.000 1.267 136 G CA -0.674 44.435 45.100 0.016 0.000 0.962 136 G HN 0.662 nan 8.290 nan 0.000 0.612 137 R N 0.363 120.907 120.500 0.073 0.000 2.490 137 R HA 0.449 4.787 4.340 -0.004 0.000 0.280 137 R C -2.737 173.661 176.300 0.164 0.000 1.077 137 R CA -1.001 55.164 56.100 0.109 0.000 1.065 137 R CB 0.464 30.799 30.300 0.059 0.000 1.003 137 R HN 0.079 nan 8.270 nan 0.000 0.470 138 P HA -0.042 nan 4.420 nan 0.000 0.265 138 P C -0.222 177.058 177.300 -0.034 0.000 1.193 138 P CA 0.165 63.258 63.100 -0.011 0.000 0.765 138 P CB 0.548 32.236 31.700 -0.020 0.000 0.823 139 L N 1.451 122.619 121.223 -0.092 0.000 2.470 139 L HA 0.389 4.726 4.340 -0.004 0.000 0.219 139 L C 1.276 178.117 176.870 -0.048 0.000 1.071 139 L CA 0.617 55.443 54.840 -0.024 0.000 0.850 139 L CB -0.138 41.935 42.059 0.023 0.000 1.040 139 L HN 0.600 nan 8.230 nan 0.000 0.475 140 G N -0.741 107.989 108.800 -0.117 0.000 2.321 140 G HA2 0.281 4.238 3.960 -0.004 0.000 0.296 140 G HA3 0.281 4.238 3.960 -0.004 0.000 0.296 140 G C -1.619 173.205 174.900 -0.127 0.000 1.287 140 G CA -0.691 44.352 45.100 -0.095 0.000 0.846 140 G HN -0.143 nan 8.290 nan 0.000 0.508 141 K N -1.271 119.084 120.400 -0.075 0.000 2.270 141 K HA 0.899 5.216 4.320 -0.004 0.000 0.248 141 K C -0.037 176.551 176.600 -0.019 0.000 1.076 141 K CA -0.222 56.035 56.287 -0.050 0.000 0.957 141 K CB 1.955 34.438 32.500 -0.028 0.000 1.400 141 K HN 1.717 nan 8.250 nan 0.000 0.573 142 G N 0.046 108.850 108.800 0.005 0.000 2.337 142 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.310 142 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.310 142 G C -0.494 174.423 174.900 0.028 0.000 1.534 142 G CA -0.657 44.468 45.100 0.041 0.000 0.982 142 G HN 0.446 nan 8.290 nan 0.000 0.672 143 K N -0.453 119.924 120.400 -0.039 0.000 2.152 143 K HA 0.035 4.352 4.320 -0.004 0.000 0.206 143 K C 1.549 177.980 176.600 -0.281 0.000 1.048 143 K CA 1.932 58.068 56.287 -0.251 0.000 0.933 143 K CB -0.215 31.985 32.500 -0.500 0.000 0.721 143 K HN 0.407 nan 8.250 nan 0.000 0.447 144 F N -0.462 119.516 119.950 0.047 0.000 2.776 144 F HA 0.273 4.797 4.527 -0.006 0.000 0.300 144 F C 1.132 177.006 175.800 0.124 0.000 1.116 144 F CA 0.317 58.362 58.000 0.075 0.000 1.375 144 F CB 1.039 40.047 39.000 0.014 0.000 1.109 144 F HN 0.175 nan 8.300 nan 0.000 0.585 145 G N -0.227 108.712 108.800 0.233 0.000 2.320 145 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.274 145 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.274 145 G C -1.652 173.282 174.900 0.056 0.000 1.324 145 G CA -1.132 44.068 45.100 0.167 0.000 0.957 145 G HN -0.027 nan 8.290 nan 0.000 0.481 146 N N -0.741 117.954 118.700 -0.008 0.000 2.404 146 N HA 0.595 5.332 4.740 -0.004 0.000 0.297 146 N C -0.720 174.624 175.510 -0.277 0.000 1.163 146 N CA -0.461 52.465 53.050 -0.206 0.000 0.864 146 N CB 2.601 40.826 38.487 -0.436 0.000 1.247 146 N HN 0.441 nan 8.380 nan 0.000 0.510 147 V N 1.779 121.490 119.914 -0.339 0.000 2.394 147 V HA 0.381 4.499 4.120 -0.004 0.000 0.282 147 V C -0.976 174.865 176.094 -0.422 0.000 1.031 147 V CA -0.591 61.563 62.300 -0.242 0.000 0.881 147 V CB 0.002 31.772 31.823 -0.089 0.000 0.982 147 V HN 0.524 nan 8.190 nan 0.000 0.451 148 Y N 3.276 123.579 120.300 0.005 0.000 2.429 148 Y HA 0.590 5.136 4.550 -0.006 0.000 0.342 148 Y C 0.019 175.896 175.900 -0.038 0.000 1.004 148 Y CA -1.032 57.062 58.100 -0.011 0.000 1.075 148 Y CB 1.807 40.257 38.460 -0.017 0.000 1.214 148 Y HN 0.552 nan 8.280 nan 0.000 0.455 149 L N 2.931 124.203 121.223 0.082 0.000 2.485 149 L HA 0.529 4.866 4.340 -0.004 0.000 0.275 149 L C -0.186 176.665 176.870 -0.032 0.000 1.207 149 L CA 0.502 55.296 54.840 -0.077 0.000 0.855 149 L CB -0.117 41.830 42.059 -0.187 0.000 1.114 149 L HN 0.782 nan 8.230 nan 0.000 0.485 150 A N 5.498 128.274 122.820 -0.073 0.000 2.612 150 A HA 0.769 5.086 4.320 -0.004 0.000 0.293 150 A C -1.095 176.502 177.584 0.022 0.000 1.075 150 A CA -0.810 51.219 52.037 -0.013 0.000 0.680 150 A CB 1.225 20.209 19.000 -0.026 0.000 1.279 150 A HN 0.691 nan 8.150 nan 0.000 0.411 151 R N 1.106 121.659 120.500 0.089 0.000 2.502 151 R HA 0.349 4.686 4.340 -0.004 0.000 0.300 151 R C -0.998 175.379 176.300 0.127 0.000 0.984 151 R CA -0.482 55.671 56.100 0.088 0.000 0.882 151 R CB 1.391 31.698 30.300 0.012 0.000 1.180 151 R HN 0.798 nan 8.270 nan 0.000 0.444 152 E N 3.947 124.206 120.200 0.099 0.000 2.351 152 E HA -0.018 4.330 4.350 -0.004 0.000 0.266 152 E C -0.035 176.477 176.600 -0.147 0.000 1.031 152 E CA 0.436 56.719 56.400 -0.195 0.000 0.911 152 E CB 0.992 30.515 29.700 -0.295 0.000 0.986 152 E HN 0.581 nan 8.360 nan 0.000 0.446 153 K N 2.876 123.152 120.400 -0.207 0.000 2.009 153 K HA -0.181 4.137 4.320 -0.004 0.000 0.210 153 K C 1.621 178.182 176.600 -0.066 0.000 1.049 153 K CA 1.452 57.674 56.287 -0.108 0.000 0.929 153 K CB 0.146 32.579 32.500 -0.112 0.000 0.714 153 K HN 0.469 nan 8.250 nan 0.000 0.440 154 Q N -0.504 119.257 119.800 -0.065 0.000 2.408 154 Q HA 0.048 4.385 4.340 -0.004 0.000 0.205 154 Q C 1.761 177.755 176.000 -0.010 0.000 0.919 154 Q CA 0.579 56.363 55.803 -0.031 0.000 0.932 154 Q CB 0.868 29.590 28.738 -0.026 0.000 1.058 154 Q HN 0.125 nan 8.270 nan 0.000 0.517 155 S N 0.383 116.080 115.700 -0.004 0.000 2.470 155 S HA 0.036 4.503 4.470 -0.004 0.000 0.222 155 S C 0.575 175.212 174.600 0.062 0.000 1.024 155 S CA 0.228 58.448 58.200 0.033 0.000 0.931 155 S CB 0.126 63.350 63.200 0.040 0.000 0.791 155 S HN 0.310 nan 8.310 nan 0.000 0.513 156 K N -0.598 119.827 120.400 0.041 0.000 3.472 156 K HA -0.200 4.118 4.320 -0.004 0.000 0.315 156 K C -0.319 176.323 176.600 0.071 0.000 1.320 156 K CA 0.690 57.000 56.287 0.038 0.000 0.962 156 K CB -2.104 30.410 32.500 0.022 0.000 1.251 156 K HN 0.503 nan 8.250 nan 0.000 0.443 157 F N 1.967 121.891 119.950 -0.043 0.000 2.538 157 F HA 0.133 4.657 4.527 -0.005 0.000 0.371 157 F C 0.731 176.526 175.800 -0.009 0.000 1.087 157 F CA -0.322 57.659 58.000 -0.032 0.000 1.250 157 F CB 0.469 39.426 39.000 -0.072 0.000 1.110 157 F HN -0.101 nan 8.300 nan 0.000 0.570 158 I N 7.841 128.142 120.570 -0.448 0.000 2.353 158 I HA 0.288 4.456 4.170 -0.004 0.000 0.293 158 I C -0.328 175.682 176.117 -0.177 0.000 0.992 158 I CA -0.483 60.660 61.300 -0.263 0.000 1.268 158 I CB 0.888 38.733 38.000 -0.258 0.000 1.387 158 I HN 0.557 nan 8.210 nan 0.000 0.478 159 L N 4.113 125.352 121.223 0.027 0.000 2.503 159 L HA 1.009 5.346 4.340 -0.004 0.000 0.248 159 L C -0.637 176.288 176.870 0.092 0.000 1.126 159 L CA -0.927 54.033 54.840 0.200 0.000 0.929 159 L CB 1.535 43.812 42.059 0.363 0.000 1.544 159 L HN 0.476 nan 8.230 nan 0.000 0.404 160 A N 0.762 123.672 122.820 0.149 0.000 2.330 160 A HA 0.816 5.133 4.320 -0.004 0.000 0.313 160 A C -1.294 176.317 177.584 0.046 0.000 1.124 160 A CA -0.304 51.790 52.037 0.095 0.000 0.774 160 A CB 0.978 20.069 19.000 0.153 0.000 1.198 160 A HN 0.613 nan 8.150 nan 0.000 0.465 161 L N 2.226 123.463 121.223 0.022 0.000 2.255 161 L HA 0.366 4.703 4.340 -0.004 0.000 0.289 161 L C 0.438 177.362 176.870 0.089 0.000 1.046 161 L CA 0.184 55.030 54.840 0.009 0.000 0.816 161 L CB 1.060 43.093 42.059 -0.043 0.000 1.197 161 L HN 0.701 nan 8.230 nan 0.000 0.427 162 K N 3.236 123.667 120.400 0.051 0.000 2.267 162 K HA 0.452 4.770 4.320 -0.004 0.000 0.282 162 K C -1.130 175.482 176.600 0.020 0.000 1.078 162 K CA -0.456 55.844 56.287 0.023 0.000 0.903 162 K CB 0.666 33.164 32.500 -0.004 0.000 1.111 162 K HN 0.345 nan 8.250 nan 0.000 0.475 163 V N 6.898 126.830 119.914 0.031 0.000 2.364 163 V HA 0.302 4.420 4.120 -0.004 0.000 0.272 163 V C -0.232 175.702 176.094 -0.266 0.000 1.036 163 V CA -0.702 61.536 62.300 -0.104 0.000 0.880 163 V CB 0.789 32.639 31.823 0.045 0.000 0.991 163 V HN 0.650 nan 8.190 nan 0.000 0.460 164 L N 5.409 126.390 121.223 -0.404 0.000 2.325 164 L HA 0.563 4.901 4.340 -0.004 0.000 0.281 164 L C -0.577 176.069 176.870 -0.374 0.000 1.004 164 L CA -0.407 54.264 54.840 -0.282 0.000 0.823 164 L CB 1.574 43.514 42.059 -0.199 0.000 1.236 164 L HN 0.435 nan 8.230 nan 0.000 0.415 165 F N 2.691 122.613 119.950 -0.047 0.000 2.495 165 F HA 0.118 4.650 4.527 0.008 0.000 0.365 165 F C 1.603 177.381 175.800 -0.037 0.000 1.090 165 F CA -0.120 57.852 58.000 -0.045 0.000 1.235 165 F CB 0.699 39.700 39.000 0.001 0.000 1.119 165 F HN 0.484 nan 8.300 nan 0.000 0.562 166 K N 2.918 123.377 120.400 0.100 0.000 2.002 166 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 166 K C 2.315 178.955 176.600 0.066 0.000 1.048 166 K CA 1.236 57.538 56.287 0.024 0.000 0.930 166 K CB -0.562 31.928 32.500 -0.016 0.000 0.714 166 K HN 0.757 nan 8.250 nan 0.000 0.438 167 A N 2.251 125.130 122.820 0.099 0.000 1.865 167 A HA -0.389 3.929 4.320 -0.004 0.000 0.244 167 A C 2.159 179.781 177.584 0.064 0.000 1.984 167 A CA 2.677 54.753 52.037 0.066 0.000 0.785 167 A CB -1.188 17.836 19.000 0.041 0.000 0.849 167 A HN 0.510 nan 8.150 nan 0.000 0.501 168 Q N -1.100 118.775 119.800 0.125 0.000 2.311 168 Q HA 0.186 4.523 4.340 -0.004 0.000 0.203 168 Q C 2.092 178.228 176.000 0.227 0.000 0.954 168 Q CA 0.775 56.657 55.803 0.131 0.000 0.885 168 Q CB -0.102 28.715 28.738 0.132 0.000 0.963 168 Q HN 0.736 nan 8.270 nan 0.000 0.471 169 L N 0.287 121.636 121.223 0.210 0.000 2.156 169 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 169 L C 1.841 178.713 176.870 0.004 0.000 1.095 169 L CA 1.080 55.983 54.840 0.105 0.000 0.770 169 L CB -0.048 41.969 42.059 -0.071 0.000 0.914 169 L HN 0.222 nan 8.230 nan 0.000 0.439 170 E N -0.430 119.769 120.200 -0.002 0.000 2.028 170 E HA -0.164 4.183 4.350 -0.004 0.000 0.190 170 E C 2.109 178.705 176.600 -0.007 0.000 0.984 170 E CA 0.547 56.926 56.400 -0.034 0.000 0.800 170 E CB 0.075 29.758 29.700 -0.027 0.000 0.758 170 E HN 0.121 nan 8.360 nan 0.000 0.448 171 K N 0.644 121.053 120.400 0.016 0.000 2.013 171 K HA -0.199 4.118 4.320 -0.004 0.000 0.225 171 K C 1.702 178.317 176.600 0.023 0.000 1.056 171 K CA 1.754 58.050 56.287 0.014 0.000 0.971 171 K CB -0.484 32.021 32.500 0.007 0.000 0.731 171 K HN 0.161 nan 8.250 nan 0.000 0.450 172 A N 0.381 123.235 122.820 0.057 0.000 2.310 172 A HA 0.248 4.565 4.320 -0.004 0.000 0.230 172 A C 0.705 178.326 177.584 0.062 0.000 1.294 172 A CA 0.757 52.838 52.037 0.073 0.000 0.898 172 A CB -0.661 18.407 19.000 0.114 0.000 0.917 172 A HN 0.478 nan 8.150 nan 0.000 0.491 173 G N -0.281 108.526 108.800 0.013 0.000 2.266 173 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.269 173 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.269 173 G C 0.580 175.411 174.900 -0.115 0.000 0.863 173 G CA 0.751 45.824 45.100 -0.045 0.000 1.268 173 G HN 1.567 nan 8.290 nan 0.000 0.426 174 V N -2.245 117.517 119.914 -0.254 0.000 3.398 174 V HA 0.314 4.432 4.120 -0.004 0.000 0.298 174 V C 1.670 177.492 176.094 -0.453 0.000 1.496 174 V CA 0.975 63.087 62.300 -0.314 0.000 1.044 174 V CB 0.302 31.961 31.823 -0.274 0.000 0.880 174 V HN 0.357 nan 8.190 nan 0.000 0.443 175 E N 1.776 121.641 120.200 -0.558 0.000 2.160 175 E HA -0.214 4.133 4.350 -0.004 0.000 0.195 175 E C 1.864 178.254 176.600 -0.350 0.000 0.991 175 E CA 2.203 58.354 56.400 -0.416 0.000 0.810 175 E CB -0.575 28.926 29.700 -0.331 0.000 0.742 175 E HN 0.990 nan 8.360 nan 0.000 0.466 176 H N 0.144 119.139 119.070 -0.125 0.000 2.389 176 H HA 0.024 4.579 4.556 -0.003 0.000 0.299 176 H C 1.782 177.028 175.328 -0.136 0.000 1.081 176 H CA 1.094 57.075 56.048 -0.111 0.000 1.345 176 H CB -0.384 29.326 29.762 -0.088 0.000 1.393 176 H HN 0.118 nan 8.280 nan 0.000 0.520 177 Q N -0.006 119.763 119.800 -0.052 0.000 2.079 177 Q HA -0.081 4.256 4.340 -0.004 0.000 0.200 177 Q C 2.204 178.097 176.000 -0.177 0.000 0.974 177 Q CA 1.143 56.862 55.803 -0.140 0.000 0.840 177 Q CB -0.108 28.474 28.738 -0.260 0.000 0.898 177 Q HN 0.349 nan 8.270 nan 0.000 0.430 178 L N 0.842 121.927 121.223 -0.230 0.000 2.017 178 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 178 L C 2.039 178.786 176.870 -0.205 0.000 1.073 178 L CA 1.769 56.464 54.840 -0.241 0.000 0.745 178 L CB -0.120 41.770 42.059 -0.282 0.000 0.894 178 L HN -0.008 nan 8.230 nan 0.000 0.432 179 R N -1.336 119.053 120.500 -0.185 0.000 2.316 179 R HA -0.062 4.275 4.340 -0.004 0.000 0.202 179 R C 2.226 178.441 176.300 -0.141 0.000 1.029 179 R CA 0.592 56.583 56.100 -0.183 0.000 1.018 179 R CB -0.172 30.045 30.300 -0.139 0.000 0.888 179 R HN 0.349 nan 8.270 nan 0.000 0.471 180 R N 0.490 120.924 120.500 -0.110 0.000 2.128 180 R HA -0.051 4.287 4.340 -0.004 0.000 0.211 180 R C 1.878 178.128 176.300 -0.084 0.000 1.067 180 R CA 0.778 56.834 56.100 -0.073 0.000 1.010 180 R CB 0.199 30.476 30.300 -0.040 0.000 0.922 180 R HN 0.184 nan 8.270 nan 0.000 0.457 181 E N 0.146 120.291 120.200 -0.092 0.000 2.110 181 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 181 E C 1.649 178.191 176.600 -0.097 0.000 0.988 181 E CA 1.404 57.773 56.400 -0.052 0.000 0.804 181 E CB 0.175 29.841 29.700 -0.056 0.000 0.745 181 E HN 0.139 nan 8.360 nan 0.000 0.458 182 V N 1.068 120.887 119.914 -0.158 0.000 2.323 182 V HA -0.231 3.886 4.120 -0.004 0.000 0.244 182 V C 2.411 178.388 176.094 -0.195 0.000 1.041 182 V CA 2.121 64.305 62.300 -0.192 0.000 1.025 182 V CB -0.682 30.915 31.823 -0.378 0.000 0.656 182 V HN 0.395 nan 8.190 nan 0.000 0.451 183 E N 0.910 120.978 120.200 -0.220 0.000 2.013 183 E HA -0.255 4.093 4.350 -0.004 0.000 0.202 183 E C 2.044 178.384 176.600 -0.434 0.000 1.018 183 E CA 2.488 58.690 56.400 -0.331 0.000 0.834 183 E CB -0.447 29.142 29.700 -0.186 0.000 0.770 183 E HN 0.527 nan 8.360 nan 0.000 0.459 184 I N 0.296 120.716 120.570 -0.250 0.000 2.179 184 I HA -0.276 3.891 4.170 -0.004 0.000 0.242 184 I C 2.926 178.853 176.117 -0.316 0.000 1.088 184 I CA 1.712 62.874 61.300 -0.231 0.000 1.357 184 I CB -0.422 37.471 38.000 -0.177 0.000 1.051 184 I HN 0.374 nan 8.210 nan 0.000 0.409 185 Q N -0.058 119.525 119.800 -0.361 0.000 2.297 185 Q HA -0.163 4.174 4.340 -0.004 0.000 0.204 185 Q C 2.288 178.166 176.000 -0.203 0.000 0.962 185 Q CA 1.304 56.837 55.803 -0.451 0.000 0.879 185 Q CB 0.134 28.667 28.738 -0.341 0.000 0.947 185 Q HN 0.398 nan 8.270 nan 0.000 0.462 186 S N -0.574 115.050 115.700 -0.127 0.000 2.357 186 S HA -0.123 4.344 4.470 -0.004 0.000 0.221 186 S C 1.089 175.798 174.600 0.182 0.000 1.031 186 S CA 0.800 59.025 58.200 0.042 0.000 0.982 186 S CB -0.213 63.047 63.200 0.100 0.000 0.853 186 S HN 0.599 nan 8.310 nan 0.000 0.458 187 H N -0.149 118.941 119.070 0.034 0.000 2.555 187 H HA 0.298 4.852 4.556 -0.004 0.000 0.283 187 H C -0.947 174.431 175.328 0.083 0.000 1.037 187 H CA -0.755 55.332 56.048 0.065 0.000 1.169 187 H CB 0.126 29.931 29.762 0.071 0.000 1.375 187 H HN 0.196 nan 8.280 nan 0.000 0.582 188 L N 1.454 122.764 121.223 0.145 0.000 2.334 188 L HA 0.383 4.720 4.340 -0.004 0.000 0.276 188 L C -0.055 176.885 176.870 0.116 0.000 1.014 188 L CA -0.637 54.301 54.840 0.164 0.000 0.815 188 L CB 1.494 43.547 42.059 -0.009 0.000 1.268 188 L HN 0.146 nan 8.230 nan 0.000 0.428 189 R N 2.859 123.432 120.500 0.122 0.000 2.713 189 R HA 0.402 4.739 4.340 -0.004 0.000 0.282 189 R C -1.461 174.679 176.300 -0.266 0.000 1.472 189 R CA -0.591 55.506 56.100 -0.006 0.000 1.060 189 R CB 1.215 31.564 30.300 0.081 0.000 1.237 189 R HN 0.641 nan 8.270 nan 0.000 0.484 190 H N 3.435 122.301 119.070 -0.340 0.000 3.085 190 H HA 0.237 4.791 4.556 -0.004 0.000 0.356 190 H C -2.057 173.165 175.328 -0.177 0.000 1.178 190 H CA -1.367 54.435 56.048 -0.409 0.000 1.214 190 H CB 2.808 32.170 29.762 -0.668 0.000 1.881 190 H HN 0.089 nan 8.280 nan 0.000 0.538 191 P HA -0.080 nan 4.420 nan 0.000 0.221 191 P C -0.064 177.308 177.300 0.120 0.000 1.145 191 P CA 1.183 64.266 63.100 -0.030 0.000 0.795 191 P CB 0.340 31.973 31.700 -0.113 0.000 0.775 192 N N -0.526 118.384 118.700 0.351 0.000 2.389 192 N HA 0.285 5.022 4.740 -0.004 0.000 0.260 192 N C -0.313 175.249 175.510 0.087 0.000 1.191 192 N CA -0.184 52.975 53.050 0.182 0.000 0.885 192 N CB 0.310 38.888 38.487 0.152 0.000 1.162 192 N HN 0.126 nan 8.380 nan 0.000 0.512 193 I N 1.091 121.722 120.570 0.101 0.000 2.548 193 I HA 0.184 4.352 4.170 -0.004 0.000 0.287 193 I C -0.807 175.350 176.117 0.067 0.000 1.103 193 I CA -1.043 60.316 61.300 0.098 0.000 1.049 193 I CB 2.049 40.099 38.000 0.084 0.000 1.232 193 I HN -0.077 nan 8.210 nan 0.000 0.429 194 L N 6.983 128.257 121.223 0.084 0.000 2.559 194 L HA 0.100 4.438 4.340 -0.004 0.000 0.274 194 L C 0.642 177.493 176.870 -0.032 0.000 1.205 194 L CA 0.605 55.461 54.840 0.028 0.000 0.907 194 L CB -0.081 42.005 42.059 0.045 0.000 1.153 194 L HN 0.463 nan 8.230 nan 0.000 0.490 195 R N 4.120 124.553 120.500 -0.111 0.000 2.543 195 R HA 0.256 4.593 4.340 -0.004 0.000 0.277 195 R C -0.711 175.388 176.300 -0.334 0.000 1.074 195 R CA -0.678 55.283 56.100 -0.232 0.000 1.076 195 R CB 0.568 30.654 30.300 -0.357 0.000 0.993 195 R HN 0.477 nan 8.270 nan 0.000 0.459 196 L N 3.142 124.220 121.223 -0.241 0.000 2.305 196 L HA 0.241 4.579 4.340 -0.004 0.000 0.284 196 L C -0.167 176.660 176.870 -0.071 0.000 1.013 196 L CA -0.091 54.652 54.840 -0.162 0.000 0.819 196 L CB 1.137 43.177 42.059 -0.032 0.000 1.227 196 L HN 0.577 nan 8.230 nan 0.000 0.417 197 Y N 3.898 124.290 120.300 0.154 0.000 2.448 197 Y HA 0.510 5.057 4.550 -0.005 0.000 0.289 197 Y C 1.460 177.501 175.900 0.235 0.000 1.114 197 Y CA 0.204 58.404 58.100 0.166 0.000 1.235 197 Y CB 0.588 39.122 38.460 0.124 0.000 1.045 197 Y HN 0.729 nan 8.280 nan 0.000 0.554 198 G N -1.095 107.948 108.800 0.405 0.000 2.335 198 G HA2 0.385 4.342 3.960 -0.004 0.000 0.291 198 G HA3 0.385 4.342 3.960 -0.004 0.000 0.291 198 G C -2.133 173.062 174.900 0.492 0.000 1.261 198 G CA -0.425 44.929 45.100 0.424 0.000 0.871 198 G HN 0.093 nan 8.290 nan 0.000 0.491 199 Y N -1.935 118.592 120.300 0.379 0.000 2.713 199 Y HA 0.831 5.378 4.550 -0.006 0.000 0.335 199 Y C -0.957 175.247 175.900 0.505 0.000 1.222 199 Y CA -1.695 56.598 58.100 0.322 0.000 1.061 199 Y CB 1.215 39.775 38.460 0.166 0.000 1.314 199 Y HN 1.656 nan 8.280 nan 0.000 0.453 200 F N -1.122 119.055 119.950 0.377 0.000 2.842 200 F HA 0.783 5.307 4.527 -0.004 0.000 0.319 200 F C -1.545 174.474 175.800 0.364 0.000 1.159 200 F CA -0.983 57.175 58.000 0.263 0.000 0.902 200 F CB 1.259 40.370 39.000 0.185 0.000 1.311 200 F HN 1.000 nan 8.300 nan 0.000 0.453 201 H N -1.384 117.912 119.070 0.377 0.000 2.966 201 H HA 0.847 5.400 4.556 -0.005 0.000 0.330 201 H C -1.651 173.863 175.328 0.310 0.000 1.292 201 H CA -0.219 55.951 56.048 0.203 0.000 1.127 201 H CB 1.980 31.795 29.762 0.088 0.000 1.863 201 H HN 0.738 nan 8.280 nan 0.000 0.543 202 D N -0.226 120.425 120.400 0.418 0.000 4.018 202 D HA 0.386 5.024 4.640 -0.004 0.000 0.260 202 D C 1.248 177.723 176.300 0.292 0.000 1.574 202 D CA 0.062 54.266 54.000 0.341 0.000 1.019 202 D CB -0.271 40.711 40.800 0.304 0.000 1.362 202 D HN 0.660 nan 8.370 nan 0.000 0.648 203 A N 0.073 123.015 122.820 0.203 0.000 1.832 203 A HA 0.062 4.380 4.320 -0.004 0.000 0.214 203 A C 2.059 179.720 177.584 0.129 0.000 1.242 203 A CA 2.578 54.704 52.037 0.148 0.000 0.603 203 A CB -1.405 17.672 19.000 0.127 0.000 0.902 203 A HN 0.541 nan 8.150 nan 0.000 0.455 204 T N 0.421 115.065 114.554 0.151 0.000 3.055 204 T HA 0.129 4.476 4.350 -0.004 0.000 0.265 204 T C 0.690 175.497 174.700 0.178 0.000 1.111 204 T CA 1.030 63.247 62.100 0.196 0.000 1.118 204 T CB -0.299 68.740 68.868 0.285 0.000 0.909 204 T HN 0.738 nan 8.240 nan 0.000 0.501 205 R N -0.642 119.857 120.500 -0.002 0.000 2.728 205 R HA 0.630 4.968 4.340 -0.004 0.000 0.274 205 R C -2.246 173.797 176.300 -0.427 0.000 1.030 205 R CA -0.954 54.974 56.100 -0.287 0.000 0.876 205 R CB 1.071 30.973 30.300 -0.663 0.000 1.259 205 R HN -0.071 nan 8.270 nan 0.000 0.468 206 V N 1.306 120.891 119.914 -0.548 0.000 2.513 206 V HA 0.474 4.592 4.120 -0.004 0.000 0.299 206 V C -1.183 174.467 176.094 -0.739 0.000 1.035 206 V CA -0.652 61.369 62.300 -0.465 0.000 0.889 206 V CB 1.252 32.938 31.823 -0.228 0.000 0.988 206 V HN 0.591 nan 8.190 nan 0.000 0.440 207 Y N 4.246 124.290 120.300 -0.426 0.000 2.341 207 Y HA 0.635 5.182 4.550 -0.004 0.000 0.338 207 Y C -0.125 175.581 175.900 -0.322 0.000 0.965 207 Y CA -0.724 57.026 58.100 -0.583 0.000 1.108 207 Y CB 1.738 39.341 38.460 -1.428 0.000 1.180 207 Y HN 0.415 nan 8.280 nan 0.000 0.458 208 L N 5.334 126.549 121.223 -0.014 0.000 2.272 208 L HA 0.486 4.823 4.340 -0.004 0.000 0.289 208 L C -0.452 176.459 176.870 0.068 0.000 1.032 208 L CA -0.607 54.271 54.840 0.062 0.000 0.810 208 L CB 1.294 43.366 42.059 0.023 0.000 1.205 208 L HN 0.609 nan 8.230 nan 0.000 0.422 209 I N 5.241 125.892 120.570 0.136 0.000 2.269 209 I HA 0.221 4.388 4.170 -0.004 0.000 0.293 209 I C -0.174 176.025 176.117 0.137 0.000 1.106 209 I CA -0.020 61.354 61.300 0.124 0.000 1.248 209 I CB 0.238 38.356 38.000 0.197 0.000 1.444 209 I HN 0.393 nan 8.210 nan 0.000 0.497 210 L N 5.480 126.754 121.223 0.085 0.000 2.322 210 L HA 0.349 4.687 4.340 -0.004 0.000 0.279 210 L C 0.741 177.652 176.870 0.069 0.000 1.036 210 L CA -0.673 54.169 54.840 0.003 0.000 0.807 210 L CB 1.367 43.440 42.059 0.024 0.000 1.226 210 L HN 0.563 nan 8.230 nan 0.000 0.433 211 E N 1.761 121.871 120.200 -0.151 0.000 2.534 211 E HA -0.167 4.181 4.350 -0.004 0.000 0.264 211 E C -1.493 175.215 176.600 0.179 0.000 0.981 211 E CA 0.052 56.511 56.400 0.098 0.000 0.948 211 E CB 0.513 30.198 29.700 -0.024 0.000 0.934 211 E HN 0.405 nan 8.360 nan 0.000 0.459 212 Y N 3.032 123.391 120.300 0.098 0.000 2.330 212 Y HA 0.504 5.051 4.550 -0.004 0.000 0.336 212 Y C -0.966 174.948 175.900 0.023 0.000 1.036 212 Y CA -0.817 57.307 58.100 0.041 0.000 1.125 212 Y CB 1.322 39.794 38.460 0.020 0.000 1.194 212 Y HN 0.492 nan 8.280 nan 0.000 0.469 213 A N 8.519 131.037 122.820 -0.503 0.000 2.277 213 A HA 0.490 4.808 4.320 -0.004 0.000 0.318 213 A C -2.317 174.851 177.584 -0.692 0.000 1.339 213 A CA -1.744 50.019 52.037 -0.458 0.000 0.875 213 A CB 0.560 19.440 19.000 -0.200 0.000 1.158 213 A HN 0.735 nan 8.150 nan 0.000 0.514 214 P HA -0.060 nan 4.420 nan 0.000 0.222 214 P C 0.581 177.738 177.300 -0.238 0.000 1.147 214 P CA 0.988 63.729 63.100 -0.598 0.000 0.790 214 P CB 0.196 31.726 31.700 -0.284 0.000 0.780 215 L N -2.061 119.054 121.223 -0.180 0.000 2.872 215 L HA 0.353 4.691 4.340 -0.004 0.000 0.245 215 L C 1.151 177.987 176.870 -0.057 0.000 1.211 215 L CA -0.340 54.449 54.840 -0.085 0.000 1.013 215 L CB -0.792 41.227 42.059 -0.067 0.000 1.326 215 L HN 0.072 nan 8.230 nan 0.000 0.525 216 G N 1.000 109.763 108.800 -0.063 0.000 2.645 216 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.246 216 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.246 216 G C 0.072 174.962 174.900 -0.018 0.000 1.322 216 G CA -0.126 44.964 45.100 -0.017 0.000 0.898 216 G HN 0.334 nan 8.290 nan 0.000 0.573 217 T N -2.532 112.034 114.554 0.021 0.000 2.922 217 T HA 0.582 4.929 4.350 -0.004 0.000 0.285 217 T C 1.512 176.246 174.700 0.057 0.000 1.005 217 T CA 0.224 62.343 62.100 0.033 0.000 1.061 217 T CB 1.740 70.648 68.868 0.066 0.000 1.007 217 T HN 1.279 nan 8.240 nan 0.000 0.502 218 V N 1.687 121.618 119.914 0.028 0.000 2.626 218 V HA -0.083 4.035 4.120 -0.004 0.000 0.252 218 V C 2.012 178.212 176.094 0.178 0.000 1.067 218 V CA 1.563 63.888 62.300 0.042 0.000 1.081 218 V CB -1.490 30.274 31.823 -0.099 0.000 0.686 218 V HN 0.945 nan 8.190 nan 0.000 0.468 219 Y N 1.057 121.385 120.300 0.048 0.000 2.081 219 Y HA -0.287 4.261 4.550 -0.003 0.000 0.280 219 Y C 2.857 178.794 175.900 0.062 0.000 1.163 219 Y CA 2.037 60.170 58.100 0.055 0.000 1.135 219 Y CB -0.129 38.350 38.460 0.033 0.000 0.970 219 Y HN -0.013 nan 8.280 nan 0.000 0.498 220 R N 0.582 121.258 120.500 0.293 0.000 2.096 220 R HA -0.180 4.157 4.340 -0.004 0.000 0.235 220 R C 2.112 178.474 176.300 0.103 0.000 1.127 220 R CA 1.769 57.981 56.100 0.186 0.000 0.968 220 R CB -0.519 29.881 30.300 0.167 0.000 0.861 220 R HN 0.436 nan 8.270 nan 0.000 0.440 221 E N 0.260 120.541 120.200 0.134 0.000 2.204 221 E HA -0.137 4.210 4.350 -0.004 0.000 0.195 221 E C 1.683 178.438 176.600 0.258 0.000 0.990 221 E CA 0.656 57.160 56.400 0.173 0.000 0.821 221 E CB -0.164 29.636 29.700 0.167 0.000 0.750 221 E HN 0.107 nan 8.360 nan 0.000 0.477 222 L N 0.269 121.585 121.223 0.155 0.000 2.127 222 L HA 0.012 4.350 4.340 -0.004 0.000 0.203 222 L C 1.986 178.792 176.870 -0.107 0.000 1.080 222 L CA 1.561 56.363 54.840 -0.063 0.000 0.768 222 L CB -0.445 41.465 42.059 -0.249 0.000 0.924 222 L HN 0.112 nan 8.230 nan 0.000 0.444 223 Q N -0.642 119.069 119.800 -0.148 0.000 2.096 223 Q HA -0.268 4.070 4.340 -0.004 0.000 0.204 223 Q C 2.222 178.202 176.000 -0.034 0.000 0.982 223 Q CA 1.901 57.629 55.803 -0.124 0.000 0.850 223 Q CB -0.104 28.560 28.738 -0.123 0.000 0.901 223 Q HN 0.419 nan 8.270 nan 0.000 0.422 224 K N 0.323 120.730 120.400 0.012 0.000 2.002 224 K HA -0.122 4.195 4.320 -0.004 0.000 0.209 224 K C 1.748 178.372 176.600 0.039 0.000 1.048 224 K CA 1.140 57.449 56.287 0.035 0.000 0.930 224 K CB 0.058 32.592 32.500 0.056 0.000 0.714 224 K HN 0.151 nan 8.250 nan 0.000 0.438 225 L N -0.101 121.168 121.223 0.078 0.000 2.554 225 L HA 0.007 4.344 4.340 -0.004 0.000 0.225 225 L C 1.334 178.222 176.870 0.031 0.000 1.104 225 L CA 0.591 55.482 54.840 0.084 0.000 0.866 225 L CB 0.330 42.505 42.059 0.194 0.000 1.047 225 L HN 0.372 nan 8.230 nan 0.000 0.468 226 S N -0.384 115.306 115.700 -0.016 0.000 2.025 226 S HA -0.323 4.144 4.470 -0.004 0.000 0.231 226 S C 0.398 174.932 174.600 -0.110 0.000 1.075 226 S CA 1.788 59.948 58.200 -0.067 0.000 1.586 226 S CB -1.292 61.882 63.200 -0.043 0.000 2.055 226 S HN 0.632 nan 8.310 nan 0.000 0.569 227 K N 0.578 120.928 120.400 -0.084 0.000 2.572 227 K HA 0.590 4.907 4.320 -0.004 0.000 0.263 227 K C -0.906 175.735 176.600 0.069 0.000 0.932 227 K CA -0.929 55.284 56.287 -0.122 0.000 0.838 227 K CB 0.564 33.017 32.500 -0.079 0.000 1.366 227 K HN 0.294 nan 8.250 nan 0.000 0.425 228 F N 1.319 121.284 119.950 0.025 0.000 2.380 228 F HA 0.238 4.763 4.527 -0.005 0.000 0.319 228 F C 0.992 176.796 175.800 0.007 0.000 1.113 228 F CA -0.862 57.134 58.000 -0.006 0.000 1.056 228 F CB 0.948 39.936 39.000 -0.021 0.000 1.289 228 F HN 0.716 nan 8.300 nan 0.000 0.515 229 D N -0.812 119.702 120.400 0.191 0.000 2.437 229 D HA 0.138 4.775 4.640 -0.004 0.000 0.259 229 D C 0.214 176.578 176.300 0.106 0.000 1.118 229 D CA -0.568 53.490 54.000 0.096 0.000 1.017 229 D CB 0.491 41.296 40.800 0.007 0.000 1.120 229 D HN 0.558 nan 8.370 nan 0.000 0.541 230 E N -0.920 119.334 120.200 0.089 0.000 2.208 230 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 230 E C 1.716 178.213 176.600 -0.172 0.000 0.988 230 E CA 0.765 57.218 56.400 0.088 0.000 0.828 230 E CB 0.022 29.789 29.700 0.111 0.000 0.763 230 E HN 0.463 nan 8.360 nan 0.000 0.478 231 Q N 0.713 120.411 119.800 -0.169 0.000 2.096 231 Q HA -0.083 4.255 4.340 -0.004 0.000 0.197 231 Q C 2.065 177.907 176.000 -0.263 0.000 0.964 231 Q CA 0.840 56.502 55.803 -0.234 0.000 0.838 231 Q CB -0.442 28.183 28.738 -0.188 0.000 0.906 231 Q HN 0.191 nan 8.270 nan 0.000 0.444 232 R N 0.807 121.143 120.500 -0.273 0.000 2.075 232 R HA -0.072 4.265 4.340 -0.004 0.000 0.232 232 R C 2.086 178.087 176.300 -0.498 0.000 1.126 232 R CA 1.699 57.501 56.100 -0.497 0.000 0.963 232 R CB -0.064 29.903 30.300 -0.556 0.000 0.858 232 R HN 0.219 nan 8.270 nan 0.000 0.435 233 T N 0.889 115.388 114.554 -0.091 0.000 2.643 233 T HA -0.145 4.203 4.350 -0.004 0.000 0.264 233 T C 1.848 176.676 174.700 0.214 0.000 1.045 233 T CA 1.511 63.771 62.100 0.266 0.000 1.155 233 T CB -0.519 68.648 68.868 0.498 0.000 0.863 233 T HN 0.470 nan 8.240 nan 0.000 0.420 234 A N 1.469 124.281 122.820 -0.013 0.000 1.909 234 A HA -0.291 4.026 4.320 -0.004 0.000 0.221 234 A C 2.516 180.078 177.584 -0.036 0.000 1.223 234 A CA 2.851 54.791 52.037 -0.162 0.000 0.658 234 A CB -1.603 17.132 19.000 -0.441 0.000 0.831 234 A HN 0.556 nan 8.150 nan 0.000 0.462 235 T N -1.520 112.963 114.554 -0.118 0.000 2.737 235 T HA -0.123 4.225 4.350 -0.004 0.000 0.265 235 T C 1.820 176.550 174.700 0.050 0.000 1.038 235 T CA 1.639 63.677 62.100 -0.104 0.000 1.144 235 T CB -0.461 68.252 68.868 -0.257 0.000 0.866 235 T HN 0.488 nan 8.240 nan 0.000 0.434 236 Y N 1.227 121.554 120.300 0.044 0.000 2.181 236 Y HA -0.033 4.515 4.550 -0.004 0.000 0.288 236 Y C 2.447 178.456 175.900 0.181 0.000 1.146 236 Y CA -0.375 57.790 58.100 0.107 0.000 1.164 236 Y CB -0.857 37.687 38.460 0.140 0.000 0.982 236 Y HN 0.149 nan 8.280 nan 0.000 0.515 237 I N -0.512 120.287 120.570 0.381 0.000 2.179 237 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 237 I C 2.182 178.406 176.117 0.179 0.000 1.088 237 I CA 1.660 63.124 61.300 0.274 0.000 1.357 237 I CB -1.644 36.520 38.000 0.272 0.000 1.051 237 I HN 0.190 nan 8.210 nan 0.000 0.409 238 T N 0.931 115.574 114.554 0.147 0.000 2.597 238 T HA -0.254 4.093 4.350 -0.004 0.000 0.267 238 T C 1.795 176.559 174.700 0.108 0.000 1.053 238 T CA 1.920 64.085 62.100 0.107 0.000 1.165 238 T CB -0.394 68.517 68.868 0.071 0.000 0.863 238 T HN 0.406 nan 8.240 nan 0.000 0.427 239 E N 0.299 120.573 120.200 0.123 0.000 2.118 239 E HA -0.123 4.224 4.350 -0.004 0.000 0.195 239 E C 2.134 178.785 176.600 0.085 0.000 0.992 239 E CA 0.769 57.240 56.400 0.118 0.000 0.804 239 E CB -0.225 29.560 29.700 0.141 0.000 0.741 239 E HN 0.158 nan 8.360 nan 0.000 0.458 240 L N 0.785 122.065 121.223 0.096 0.000 2.056 240 L HA -0.056 4.282 4.340 -0.004 0.000 0.207 240 L C 2.194 179.068 176.870 0.007 0.000 1.078 240 L CA 1.882 56.747 54.840 0.042 0.000 0.749 240 L CB -1.007 41.101 42.059 0.082 0.000 0.901 240 L HN 0.044 nan 8.230 nan 0.000 0.433 241 A N -0.333 122.516 122.820 0.049 0.000 1.883 241 A HA -0.285 4.032 4.320 -0.004 0.000 0.217 241 A C 2.096 179.694 177.584 0.023 0.000 1.186 241 A CA 2.232 54.297 52.037 0.046 0.000 0.624 241 A CB -0.998 18.052 19.000 0.083 0.000 0.822 241 A HN 0.649 nan 8.150 nan 0.000 0.444 242 N N 0.066 118.792 118.700 0.043 0.000 2.120 242 N HA -0.062 4.676 4.740 -0.004 0.000 0.188 242 N C 1.875 177.319 175.510 -0.109 0.000 1.024 242 N CA 1.221 54.309 53.050 0.064 0.000 0.852 242 N CB -0.271 38.317 38.487 0.167 0.000 1.003 242 N HN 0.511 nan 8.380 nan 0.000 0.424 243 A N 0.690 123.360 122.820 -0.250 0.000 1.930 243 A HA -0.030 4.287 4.320 -0.004 0.000 0.217 243 A C 2.057 179.515 177.584 -0.210 0.000 1.175 243 A CA 0.987 52.739 52.037 -0.475 0.000 0.627 243 A CB -0.478 18.357 19.000 -0.276 0.000 0.815 243 A HN 0.188 nan 8.150 nan 0.000 0.443 244 L N -1.377 119.744 121.223 -0.171 0.000 2.270 244 L HA -0.031 4.306 4.340 -0.004 0.000 0.210 244 L C 2.774 179.424 176.870 -0.368 0.000 1.104 244 L CA 0.902 55.563 54.840 -0.298 0.000 0.804 244 L CB -0.222 41.663 42.059 -0.290 0.000 0.937 244 L HN 0.399 nan 8.230 nan 0.000 0.450 245 S N -0.598 115.034 115.700 -0.113 0.000 2.348 245 S HA -0.264 4.203 4.470 -0.004 0.000 0.221 245 S C 2.019 176.660 174.600 0.070 0.000 1.033 245 S CA 1.357 59.569 58.200 0.020 0.000 1.010 245 S CB -0.315 62.942 63.200 0.095 0.000 0.891 245 S HN 0.491 nan 8.310 nan 0.000 0.442 246 Y N 1.061 121.347 120.300 -0.023 0.000 2.207 246 Y HA -0.232 4.315 4.550 -0.005 0.000 0.287 246 Y C 2.480 178.400 175.900 0.034 0.000 1.156 246 Y CA 1.731 59.858 58.100 0.045 0.000 1.182 246 Y CB -0.588 37.942 38.460 0.116 0.000 0.979 246 Y HN 0.371 nan 8.280 nan 0.000 0.521 247 C N -0.368 118.981 119.300 0.082 0.000 2.476 247 C HA -0.109 4.349 4.460 -0.004 0.000 0.278 247 C C 2.455 177.491 174.990 0.076 0.000 1.274 247 C CA 1.371 60.435 59.018 0.078 0.000 1.713 247 C CB -1.400 26.404 27.740 0.107 0.000 2.039 247 C HN 0.655 nan 8.230 nan 0.000 0.484 248 H N 1.125 120.238 119.070 0.071 0.000 2.387 248 H HA -0.145 4.409 4.556 -0.004 0.000 0.299 248 H C 2.505 177.849 175.328 0.027 0.000 1.090 248 H CA 1.548 57.631 56.048 0.059 0.000 1.332 248 H CB -0.115 29.686 29.762 0.065 0.000 1.386 248 H HN 0.584 nan 8.280 nan 0.000 0.516 249 S N 1.366 117.128 115.700 0.104 0.000 2.392 249 S HA -0.205 4.262 4.470 -0.004 0.000 0.232 249 S C 1.508 176.111 174.600 0.004 0.000 1.041 249 S CA 1.383 59.596 58.200 0.021 0.000 1.026 249 S CB -0.163 62.996 63.200 -0.067 0.000 0.845 249 S HN 0.415 nan 8.310 nan 0.000 0.465 250 K N 0.204 120.598 120.400 -0.009 0.000 2.493 250 K HA 0.299 4.617 4.320 -0.004 0.000 0.207 250 K C 0.150 176.845 176.600 0.157 0.000 1.033 250 K CA -0.375 55.936 56.287 0.040 0.000 1.161 250 K CB 0.173 32.668 32.500 -0.009 0.000 0.873 250 K HN 0.084 nan 8.250 nan 0.000 0.491 251 R N 0.114 120.705 120.500 0.151 0.000 4.000 251 R HA -0.145 4.192 4.340 -0.004 0.000 0.348 251 R C -0.466 175.954 176.300 0.201 0.000 1.204 251 R CA 0.474 56.685 56.100 0.185 0.000 0.987 251 R CB -2.458 27.953 30.300 0.186 0.000 1.446 251 R HN 0.059 nan 8.270 nan 0.000 0.555 252 V N 2.560 122.564 119.914 0.149 0.000 2.470 252 V HA 0.214 4.331 4.120 -0.004 0.000 0.276 252 V C 1.034 177.256 176.094 0.214 0.000 1.040 252 V CA 0.176 62.506 62.300 0.050 0.000 1.008 252 V CB 0.935 32.778 31.823 0.033 0.000 0.990 252 V HN 0.068 nan 8.190 nan 0.000 0.477 253 I N 4.286 124.961 120.570 0.175 0.000 2.378 253 I HA 0.381 4.549 4.170 -0.004 0.000 0.291 253 I C 1.163 177.385 176.117 0.176 0.000 0.992 253 I CA -0.592 60.852 61.300 0.240 0.000 1.154 253 I CB 1.349 39.460 38.000 0.185 0.000 1.315 253 I HN 0.607 nan 8.210 nan 0.000 0.448 254 H N 6.762 125.881 119.070 0.081 0.000 2.294 254 H HA 0.045 4.599 4.556 -0.004 0.000 0.306 254 H C 1.141 176.438 175.328 -0.051 0.000 1.065 254 H CA 2.034 58.035 56.048 -0.079 0.000 1.343 254 H CB 0.472 30.099 29.762 -0.226 0.000 1.396 254 H HN 0.699 nan 8.280 nan 0.000 0.506 255 R N -1.251 119.334 120.500 0.142 0.000 2.096 255 R HA -0.186 4.151 4.340 -0.004 0.000 0.161 255 R C 0.311 176.617 176.300 0.011 0.000 0.862 255 R CA 1.613 57.737 56.100 0.039 0.000 1.853 255 R CB -1.675 28.618 30.300 -0.011 0.000 0.810 255 R HN 0.327 nan 8.270 nan 0.000 0.653 256 D N 1.568 122.006 120.400 0.063 0.000 3.071 256 D HA 0.301 4.939 4.640 -0.004 0.000 0.259 256 D C -0.355 175.975 176.300 0.050 0.000 1.331 256 D CA -0.077 53.898 54.000 -0.041 0.000 0.861 256 D CB -0.100 40.595 40.800 -0.175 0.000 1.059 256 D HN 0.225 nan 8.370 nan 0.000 0.486 257 I N 2.571 123.123 120.570 -0.030 0.000 2.329 257 I HA 0.117 4.284 4.170 -0.004 0.000 0.295 257 I C 0.502 176.378 176.117 -0.402 0.000 1.109 257 I CA -0.062 61.080 61.300 -0.263 0.000 1.297 257 I CB -0.014 37.834 38.000 -0.252 0.000 1.433 257 I HN 0.021 nan 8.210 nan 0.000 0.509 258 K N 5.825 125.937 120.400 -0.479 0.000 2.482 258 K HA 0.570 4.887 4.320 -0.004 0.000 0.257 258 K C -2.750 173.645 176.600 -0.341 0.000 0.969 258 K CA -1.792 54.020 56.287 -0.791 0.000 0.842 258 K CB 1.736 33.597 32.500 -1.064 0.000 1.359 258 K HN -0.145 nan 8.250 nan 0.000 0.441 259 P HA -0.235 nan 4.420 nan 0.000 0.217 259 P C 0.338 177.693 177.300 0.092 0.000 1.151 259 P CA 1.492 64.642 63.100 0.084 0.000 0.849 259 P CB 0.064 31.905 31.700 0.234 0.000 0.787 260 E N -1.224 119.005 120.200 0.047 0.000 2.333 260 E HA -0.132 4.215 4.350 -0.004 0.000 0.198 260 E C 0.908 177.468 176.600 -0.065 0.000 1.007 260 E CA 0.685 57.047 56.400 -0.062 0.000 0.845 260 E CB -0.644 28.932 29.700 -0.207 0.000 0.766 260 E HN 0.313 nan 8.360 nan 0.000 0.507 261 N N 0.230 118.887 118.700 -0.072 0.000 2.203 261 N HA 0.159 4.897 4.740 -0.004 0.000 0.207 261 N C -0.612 174.855 175.510 -0.072 0.000 1.130 261 N CA 0.190 53.200 53.050 -0.068 0.000 0.861 261 N CB 0.652 39.089 38.487 -0.083 0.000 1.005 261 N HN 0.063 nan 8.380 nan 0.000 0.507 262 L N 1.203 122.389 121.223 -0.061 0.000 2.319 262 L HA 0.487 4.824 4.340 -0.004 0.000 0.281 262 L C -0.202 176.628 176.870 -0.065 0.000 1.005 262 L CA -0.514 54.282 54.840 -0.073 0.000 0.828 262 L CB 1.671 43.682 42.059 -0.080 0.000 1.227 262 L HN -0.236 nan 8.230 nan 0.000 0.415 263 L N 3.685 124.870 121.223 -0.062 0.000 2.416 263 L HA 0.618 4.955 4.340 -0.004 0.000 0.263 263 L C -0.478 176.339 176.870 -0.088 0.000 1.065 263 L CA -0.781 54.020 54.840 -0.064 0.000 0.798 263 L CB 1.435 43.463 42.059 -0.051 0.000 1.267 263 L HN 0.428 nan 8.230 nan 0.000 0.467 264 L N 0.180 121.347 121.223 -0.092 0.000 2.381 264 L HA 0.537 4.874 4.340 -0.004 0.000 0.274 264 L C 0.342 177.153 176.870 -0.099 0.000 0.988 264 L CA -0.587 54.201 54.840 -0.086 0.000 0.824 264 L CB 1.708 43.721 42.059 -0.078 0.000 1.263 264 L HN 0.634 nan 8.230 nan 0.000 0.410 265 G N 0.410 109.167 108.800 -0.071 0.000 2.653 265 G HA2 0.225 4.182 3.960 -0.004 0.000 0.265 265 G HA3 0.225 4.182 3.960 -0.004 0.000 0.265 265 G C 0.990 175.844 174.900 -0.076 0.000 1.237 265 G CA 0.223 45.276 45.100 -0.077 0.000 0.946 265 G HN 0.741 nan 8.290 nan 0.000 0.522 266 S N -0.785 114.872 115.700 -0.072 0.000 2.402 266 S HA -0.003 4.465 4.470 -0.004 0.000 0.229 266 S C 2.304 176.881 174.600 -0.039 0.000 1.021 266 S CA 1.243 59.408 58.200 -0.058 0.000 0.974 266 S CB -0.259 62.915 63.200 -0.043 0.000 0.800 266 S HN 0.989 nan 8.310 nan 0.000 0.484 267 A N 1.059 123.861 122.820 -0.030 0.000 2.239 267 A HA 0.475 4.793 4.320 -0.004 0.000 0.209 267 A C 1.865 179.434 177.584 -0.025 0.000 1.171 267 A CA 0.779 52.802 52.037 -0.024 0.000 0.768 267 A CB -1.350 17.641 19.000 -0.016 0.000 0.790 267 A HN 1.554 nan 8.150 nan 0.000 0.478 268 G N -0.321 108.464 108.800 -0.026 0.000 2.159 268 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.256 268 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.256 268 G C -0.022 174.897 174.900 0.033 0.000 0.977 268 G CA 0.336 45.428 45.100 -0.014 0.000 0.652 268 G HN 0.959 nan 8.290 nan 0.000 0.531 269 E N 0.826 121.040 120.200 0.023 0.000 2.313 269 E HA 0.574 4.922 4.350 -0.004 0.000 0.272 269 E C 0.192 176.814 176.600 0.037 0.000 1.038 269 E CA -1.072 55.362 56.400 0.057 0.000 0.863 269 E CB 1.659 31.381 29.700 0.037 0.000 1.060 269 E HN 0.228 nan 8.360 nan 0.000 0.402 270 L N 2.113 123.373 121.223 0.062 0.000 2.483 270 L HA 0.126 4.463 4.340 -0.004 0.000 0.276 270 L C 0.063 176.929 176.870 -0.007 0.000 1.213 270 L CA 0.943 55.770 54.840 -0.022 0.000 0.843 270 L CB 0.179 42.235 42.059 -0.005 0.000 1.107 270 L HN 0.590 nan 8.230 nan 0.000 0.487 271 K N 5.011 125.390 120.400 -0.034 0.000 2.668 271 K HA 0.407 4.724 4.320 -0.004 0.000 0.246 271 K C -1.069 175.525 176.600 -0.011 0.000 0.976 271 K CA -0.406 55.878 56.287 -0.005 0.000 0.902 271 K CB 1.199 33.698 32.500 -0.003 0.000 1.172 271 K HN 0.452 nan 8.250 nan 0.000 0.452 272 I N 3.332 123.900 120.570 -0.003 0.000 2.587 272 I HA -0.001 4.167 4.170 -0.004 0.000 0.284 272 I C 0.687 176.864 176.117 0.099 0.000 1.134 272 I CA 0.280 61.559 61.300 -0.036 0.000 1.410 272 I CB 0.675 38.618 38.000 -0.095 0.000 1.392 272 I HN 0.669 nan 8.210 nan 0.000 0.545 273 A N 4.894 127.744 122.820 0.050 0.000 2.420 273 A HA 0.389 4.706 4.320 -0.004 0.000 0.291 273 A C 0.006 177.699 177.584 0.182 0.000 1.228 273 A CA -0.472 51.648 52.037 0.139 0.000 0.933 273 A CB 0.373 19.412 19.000 0.063 0.000 1.428 273 A HN 0.733 nan 8.150 nan 0.000 0.493 274 D N -1.802 118.715 120.400 0.195 0.000 3.514 274 D HA -0.171 4.466 4.640 -0.004 0.000 0.213 274 D C -0.807 175.531 176.300 0.063 0.000 1.118 274 D CA 0.727 54.816 54.000 0.147 0.000 1.071 274 D CB -0.887 39.961 40.800 0.080 0.000 0.781 274 D HN 0.367 nan 8.370 nan 0.000 0.384 275 F N 1.604 121.549 119.950 -0.007 0.000 2.798 275 F HA 0.342 4.866 4.527 -0.005 0.000 0.291 275 F C 2.082 177.803 175.800 -0.131 0.000 1.174 275 F CA 0.123 58.044 58.000 -0.131 0.000 1.392 275 F CB 0.362 39.317 39.000 -0.074 0.000 0.966 275 F HN 0.394 nan 8.300 nan 0.000 0.509 276 G N 0.147 108.953 108.800 0.011 0.000 2.545 276 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.217 276 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.217 276 G C 1.170 176.029 174.900 -0.069 0.000 1.218 276 G CA 0.638 45.719 45.100 -0.032 0.000 0.787 276 G HN 0.474 nan 8.290 nan 0.000 0.571 277 W N 1.258 122.468 121.300 -0.151 0.000 2.937 277 W HA 0.453 5.112 4.660 -0.003 0.000 0.245 277 W C 1.723 178.162 176.519 -0.133 0.000 1.306 277 W CA -0.134 57.139 57.345 -0.120 0.000 1.470 277 W CB -0.364 29.028 29.460 -0.114 0.000 1.132 277 W HN 0.013 nan 8.180 nan 0.000 0.675 278 S N 0.533 116.232 115.700 -0.003 0.000 2.563 278 S HA 0.259 4.726 4.470 -0.004 0.000 0.284 278 S C -0.302 174.312 174.600 0.022 0.000 1.331 278 S CA 0.009 58.192 58.200 -0.029 0.000 1.047 278 S CB 0.512 63.755 63.200 0.072 0.000 0.859 278 S HN -0.091 nan 8.310 nan 0.000 0.514 279 V N 3.703 123.629 119.914 0.020 0.000 3.147 279 V HA 0.421 4.539 4.120 -0.004 0.000 0.299 279 V C -1.064 175.022 176.094 -0.014 0.000 1.302 279 V CA -0.734 61.579 62.300 0.020 0.000 1.015 279 V CB 2.160 34.044 31.823 0.101 0.000 1.086 279 V HN 1.095 nan 8.190 nan 0.000 0.437 280 H N 2.497 121.608 119.070 0.069 0.000 2.500 280 H HA 0.826 5.380 4.556 -0.004 0.000 0.351 280 H C 0.559 175.902 175.328 0.026 0.000 1.281 280 H CA 0.895 56.975 56.048 0.053 0.000 1.368 280 H CB 1.457 31.241 29.762 0.036 0.000 1.616 280 H HN 1.445 nan 8.280 nan 0.000 0.591 292 T N 0.402 115.000 114.554 0.074 0.000 2.849 292 T HA 0.105 4.452 4.350 -0.004 0.000 0.289 292 T C 1.585 176.251 174.700 -0.057 0.000 1.010 292 T CA 0.364 62.483 62.100 0.033 0.000 1.161 292 T CB -0.193 68.719 68.868 0.074 0.000 0.989 292 T HN 0.400 nan 8.240 nan 0.000 0.523 293 L N 3.849 124.991 121.223 -0.134 0.000 2.567 293 L HA 0.133 4.470 4.340 -0.004 0.000 0.225 293 L C 2.251 179.008 176.870 -0.189 0.000 1.119 293 L CA 0.057 54.762 54.840 -0.225 0.000 0.871 293 L CB -0.126 41.698 42.059 -0.392 0.000 1.036 293 L HN 0.626 nan 8.230 nan 0.000 0.459 294 D N 0.320 120.617 120.400 -0.171 0.000 2.221 294 D HA -0.190 4.448 4.640 -0.004 0.000 0.204 294 D C 1.378 177.409 176.300 -0.449 0.000 0.982 294 D CA 1.717 55.514 54.000 -0.338 0.000 0.857 294 D CB 0.179 40.662 40.800 -0.528 0.000 0.934 294 D HN 0.418 nan 8.370 nan 0.000 0.475 295 Y N -0.312 119.984 120.300 -0.005 0.000 2.444 295 Y HA 0.262 4.809 4.550 -0.004 0.000 0.249 295 Y C 0.879 176.819 175.900 0.068 0.000 1.134 295 Y CA -0.302 57.823 58.100 0.042 0.000 1.261 295 Y CB 0.529 38.976 38.460 -0.022 0.000 1.143 295 Y HN -0.229 nan 8.280 nan 0.000 0.523 296 L N 4.216 125.447 121.223 0.014 0.000 2.349 296 L HA 0.244 4.581 4.340 -0.004 0.000 0.275 296 L C -2.105 174.515 176.870 -0.416 0.000 1.115 296 L CA -1.977 52.752 54.840 -0.185 0.000 0.820 296 L CB 0.716 42.605 42.059 -0.283 0.000 1.135 296 L HN -0.124 nan 8.230 nan 0.000 0.445 297 P HA 0.211 nan 4.420 nan 0.000 0.276 297 P C -2.384 174.209 177.300 -1.179 0.000 1.261 297 P CA -1.671 60.408 63.100 -1.702 0.000 0.800 297 P CB 0.297 31.219 31.700 -1.297 0.000 1.066 298 P HA -0.209 nan 4.420 nan 0.000 0.215 298 P C 1.672 178.583 177.300 -0.648 0.000 1.157 298 P CA 1.807 64.351 63.100 -0.926 0.000 0.874 298 P CB -0.219 30.795 31.700 -1.144 0.000 0.790 299 E N -0.380 119.459 120.200 -0.601 0.000 2.085 299 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 299 E C 1.969 178.403 176.600 -0.276 0.000 0.994 299 E CA 1.451 57.644 56.400 -0.345 0.000 0.801 299 E CB -1.323 28.233 29.700 -0.239 0.000 0.743 299 E HN 0.287 nan 8.360 nan 0.000 0.453 300 M N 0.128 119.506 119.600 -0.371 0.000 2.156 300 M HA 0.001 4.479 4.480 -0.004 0.000 0.264 300 M C 2.553 178.700 176.300 -0.256 0.000 1.067 300 M CA 1.030 56.121 55.300 -0.349 0.000 1.131 300 M CB -0.095 32.234 32.600 -0.451 0.000 1.368 300 M HN 0.077 nan 8.290 nan 0.000 0.416 301 I N 0.041 120.412 120.570 -0.331 0.000 2.353 301 I HA -0.225 3.942 4.170 -0.004 0.000 0.248 301 I C 1.704 177.737 176.117 -0.140 0.000 1.119 301 I CA 1.266 62.392 61.300 -0.291 0.000 1.417 301 I CB 0.088 37.767 38.000 -0.535 0.000 1.078 301 I HN 0.263 nan 8.210 nan 0.000 0.421 302 E N 0.710 120.805 120.200 -0.175 0.000 2.511 302 E HA 0.037 4.384 4.350 -0.004 0.000 0.196 302 E C 0.767 177.383 176.600 0.026 0.000 1.066 302 E CA 0.472 56.863 56.400 -0.015 0.000 0.871 302 E CB -0.012 29.659 29.700 -0.049 0.000 0.863 302 E HN 0.566 nan 8.360 nan 0.000 0.520 303 G N 2.098 110.898 108.800 -0.000 0.000 2.422 303 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.290 303 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.290 303 G C -0.169 174.748 174.900 0.028 0.000 1.059 303 G CA 0.423 45.539 45.100 0.027 0.000 1.242 303 G HN 0.113 nan 8.290 nan 0.000 0.520 304 R N -0.512 120.004 120.500 0.026 0.000 3.176 304 R HA 0.697 5.035 4.340 -0.004 0.000 0.247 304 R C 0.042 176.380 176.300 0.063 0.000 1.382 304 R CA -1.342 54.774 56.100 0.026 0.000 1.040 304 R CB 0.411 30.706 30.300 -0.008 0.000 1.426 304 R HN 0.359 nan 8.270 nan 0.000 0.485 305 M N 3.225 122.840 119.600 0.025 0.000 2.194 305 M HA 0.093 4.570 4.480 -0.004 0.000 0.347 305 M C -0.869 175.451 176.300 0.033 0.000 1.439 305 M CA 0.436 55.737 55.300 0.001 0.000 1.131 305 M CB 0.004 32.594 32.600 -0.016 0.000 1.733 305 M HN 0.414 nan 8.290 nan 0.000 0.467 306 H N 3.631 122.669 119.070 -0.053 0.000 2.667 306 H HA 0.568 5.121 4.556 -0.004 0.000 0.353 306 H C -1.521 173.780 175.328 -0.045 0.000 1.072 306 H CA -0.909 55.100 56.048 -0.065 0.000 1.214 306 H CB 0.966 30.679 29.762 -0.083 0.000 1.600 306 H HN 0.714 nan 8.280 nan 0.000 0.527 307 D N 2.508 122.908 120.400 0.000 0.000 2.494 307 D HA -0.014 4.624 4.640 -0.004 0.000 0.256 307 D C 0.956 177.254 176.300 -0.003 0.000 1.197 307 D CA -0.436 53.539 54.000 -0.042 0.000 1.096 307 D CB 0.215 40.980 40.800 -0.057 0.000 1.191 307 D HN 0.632 nan 8.370 nan 0.000 0.608 308 E N -0.435 119.704 120.200 -0.102 0.000 2.465 308 E HA 0.035 4.382 4.350 -0.004 0.000 0.191 308 E C 0.983 177.462 176.600 -0.202 0.000 1.053 308 E CA -0.084 56.168 56.400 -0.247 0.000 0.869 308 E CB 0.114 29.414 29.700 -0.667 0.000 0.977 308 E HN 0.224 nan 8.360 nan 0.000 0.483 309 K N 1.287 121.646 120.400 -0.069 0.000 2.365 309 K HA -0.029 4.289 4.320 -0.004 0.000 0.199 309 K C 2.290 178.928 176.600 0.063 0.000 1.045 309 K CA 1.023 57.314 56.287 0.006 0.000 0.962 309 K CB -0.295 32.213 32.500 0.014 0.000 0.759 309 K HN 0.248 nan 8.250 nan 0.000 0.469 310 V N 0.093 120.035 119.914 0.046 0.000 2.252 310 V HA -0.265 3.852 4.120 -0.004 0.000 0.249 310 V C 1.603 177.778 176.094 0.135 0.000 1.056 310 V CA 2.065 64.389 62.300 0.040 0.000 1.022 310 V CB -0.608 31.213 31.823 -0.005 0.000 0.641 310 V HN 0.069 nan 8.190 nan 0.000 0.445 311 D N 0.328 120.825 120.400 0.161 0.000 2.221 311 D HA -0.090 4.548 4.640 -0.004 0.000 0.204 311 D C 1.993 178.402 176.300 0.181 0.000 0.982 311 D CA 1.535 55.654 54.000 0.197 0.000 0.857 311 D CB -0.165 40.831 40.800 0.328 0.000 0.934 311 D HN 0.495 nan 8.370 nan 0.000 0.475 312 L N -0.182 121.154 121.223 0.189 0.000 2.240 312 L HA -0.022 4.315 4.340 -0.004 0.000 0.211 312 L C 2.258 179.226 176.870 0.163 0.000 1.106 312 L CA 0.501 55.436 54.840 0.157 0.000 0.793 312 L CB -0.128 42.018 42.059 0.145 0.000 0.927 312 L HN 0.194 nan 8.230 nan 0.000 0.446 313 W N 0.173 121.471 121.300 -0.003 0.000 2.379 313 W HA -0.174 4.483 4.660 -0.004 0.000 0.307 313 W C 2.300 178.805 176.519 -0.023 0.000 1.200 313 W CA 1.497 58.826 57.345 -0.026 0.000 1.297 313 W CB -0.385 29.040 29.460 -0.059 0.000 1.140 313 W HN 0.083 nan 8.180 nan 0.000 0.507 314 S N 1.529 117.423 115.700 0.323 0.000 2.380 314 S HA -0.266 4.201 4.470 -0.004 0.000 0.229 314 S C 1.719 176.327 174.600 0.013 0.000 1.043 314 S CA 1.926 60.233 58.200 0.179 0.000 1.038 314 S CB -0.819 62.467 63.200 0.144 0.000 0.872 314 S HN 0.222 nan 8.310 nan 0.000 0.456 315 L N 1.422 122.643 121.223 -0.003 0.000 2.141 315 L HA 0.050 4.388 4.340 -0.004 0.000 0.209 315 L C 2.268 179.065 176.870 -0.122 0.000 1.094 315 L CA 1.723 56.533 54.840 -0.049 0.000 0.763 315 L CB -1.362 40.701 42.059 0.007 0.000 0.908 315 L HN 0.332 nan 8.230 nan 0.000 0.437 316 G N -1.548 107.147 108.800 -0.176 0.000 2.404 316 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.215 316 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.215 316 G C 1.544 176.230 174.900 -0.355 0.000 1.174 316 G CA 0.930 45.856 45.100 -0.289 0.000 0.780 316 G HN 0.276 nan 8.290 nan 0.000 0.537 317 V N 1.247 120.929 119.914 -0.386 0.000 2.237 317 V HA -0.138 3.979 4.120 -0.004 0.000 0.245 317 V C 2.841 178.812 176.094 -0.205 0.000 1.046 317 V CA 1.196 63.295 62.300 -0.335 0.000 1.007 317 V CB -0.617 31.102 31.823 -0.173 0.000 0.638 317 V HN 0.186 nan 8.190 nan 0.000 0.445 318 L N -0.036 121.078 121.223 -0.181 0.000 2.034 318 L HA -0.292 4.045 4.340 -0.004 0.000 0.217 318 L C 2.703 179.192 176.870 -0.635 0.000 1.077 318 L CA 2.631 57.195 54.840 -0.460 0.000 0.769 318 L CB -1.782 39.955 42.059 -0.537 0.000 0.890 318 L HN 0.659 nan 8.230 nan 0.000 0.435 319 C N -1.412 117.681 119.300 -0.346 0.000 2.440 319 C HA -0.226 4.231 4.460 -0.004 0.000 0.278 319 C C 2.908 177.856 174.990 -0.069 0.000 1.295 319 C CA 0.454 59.371 59.018 -0.169 0.000 1.738 319 C CB -0.927 26.771 27.740 -0.069 0.000 1.987 319 C HN 0.597 nan 8.230 nan 0.000 0.492 320 Y N 1.581 121.734 120.300 -0.246 0.000 2.263 320 Y HA -0.033 4.515 4.550 -0.004 0.000 0.292 320 Y C 2.400 178.223 175.900 -0.129 0.000 1.130 320 Y CA 2.260 60.243 58.100 -0.195 0.000 1.179 320 Y CB -0.663 37.586 38.460 -0.353 0.000 0.998 320 Y HN 0.494 nan 8.280 nan 0.000 0.532 321 E N -0.687 119.556 120.200 0.071 0.000 2.106 321 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 321 E C 1.826 178.468 176.600 0.071 0.000 0.984 321 E CA 1.187 57.623 56.400 0.060 0.000 0.806 321 E CB -0.262 29.457 29.700 0.032 0.000 0.750 321 E HN 0.415 nan 8.360 nan 0.000 0.458 322 F N 0.805 120.729 119.950 -0.043 0.000 2.102 322 F HA -0.113 4.411 4.527 -0.005 0.000 0.298 322 F C 2.175 177.920 175.800 -0.092 0.000 1.105 322 F CA 0.877 58.801 58.000 -0.126 0.000 1.239 322 F CB -0.771 38.347 39.000 0.197 0.000 0.991 322 F HN 0.085 nan 8.300 nan 0.000 0.474 323 L N -1.216 120.132 121.223 0.209 0.000 2.179 323 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 323 L C 1.970 178.936 176.870 0.161 0.000 1.096 323 L CA 0.549 55.496 54.840 0.178 0.000 0.779 323 L CB -0.326 41.816 42.059 0.137 0.000 0.922 323 L HN -0.059 nan 8.230 nan 0.000 0.443 324 V N -1.598 118.320 119.914 0.006 0.000 3.212 324 V HA 0.312 4.429 4.120 -0.004 0.000 0.244 324 V C 1.525 177.646 176.094 0.046 0.000 1.151 324 V CA 0.903 63.216 62.300 0.021 0.000 1.119 324 V CB 0.520 32.091 31.823 -0.420 0.000 0.838 324 V HN 0.539 nan 8.190 nan 0.000 0.470 325 G N 1.375 110.170 108.800 -0.008 0.000 2.179 325 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.220 325 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.220 325 G C 0.062 174.956 174.900 -0.010 0.000 0.990 325 G CA 0.224 45.303 45.100 -0.036 0.000 0.646 325 G HN 0.683 nan 8.290 nan 0.000 0.517 326 K N -0.521 119.902 120.400 0.039 0.000 2.551 326 K HA 0.675 4.992 4.320 -0.004 0.000 0.269 326 K C -3.405 173.241 176.600 0.076 0.000 0.949 326 K CA -2.240 54.072 56.287 0.042 0.000 0.849 326 K CB 2.698 35.216 32.500 0.030 0.000 1.411 326 K HN 0.003 nan 8.250 nan 0.000 0.432 327 P HA 0.139 nan 4.420 nan 0.000 0.274 327 P C -2.034 175.045 177.300 -0.369 0.000 1.231 327 P CA -1.610 61.387 63.100 -0.172 0.000 0.790 327 P CB 0.252 31.754 31.700 -0.330 0.000 0.951 328 P HA -0.051 nan 4.420 nan 0.000 0.225 328 P C 0.246 176.881 177.300 -1.109 0.000 1.148 328 P CA 1.374 63.544 63.100 -1.551 0.000 0.779 328 P CB -0.141 30.129 31.700 -2.383 0.000 0.780 329 F N -0.607 119.125 119.950 -0.363 0.000 2.698 329 F HA 0.311 4.836 4.527 -0.004 0.000 0.304 329 F C 1.037 176.733 175.800 -0.173 0.000 1.108 329 F CA -1.121 56.746 58.000 -0.222 0.000 1.263 329 F CB -0.325 38.567 39.000 -0.180 0.000 1.013 329 F HN -0.165 nan 8.300 nan 0.000 0.532 330 E N 1.765 121.921 120.200 -0.073 0.000 2.442 330 E HA 0.396 4.744 4.350 -0.004 0.000 0.262 330 E C -0.099 176.494 176.600 -0.012 0.000 1.004 330 E CA 0.156 56.528 56.400 -0.047 0.000 0.928 330 E CB 0.667 30.336 29.700 -0.051 0.000 0.937 330 E HN 0.340 nan 8.360 nan 0.000 0.446 331 A N 3.817 126.636 122.820 -0.001 0.000 2.557 331 A HA 0.315 4.633 4.320 -0.004 0.000 0.292 331 A C -0.201 177.396 177.584 0.022 0.000 1.139 331 A CA -0.708 51.338 52.037 0.013 0.000 0.665 331 A CB 1.177 20.190 19.000 0.022 0.000 1.285 331 A HN 0.734 nan 8.150 nan 0.000 0.433 332 N N -0.234 118.484 118.700 0.029 0.000 2.356 332 N HA 0.071 4.809 4.740 -0.004 0.000 0.178 332 N C 0.063 175.603 175.510 0.050 0.000 1.075 332 N CA 1.386 54.457 53.050 0.035 0.000 0.889 332 N CB 0.695 39.200 38.487 0.029 0.000 0.999 332 N HN 0.868 nan 8.380 nan 0.000 0.464 333 T N -3.349 111.240 114.554 0.058 0.000 2.893 333 T HA 0.223 4.571 4.350 -0.004 0.000 0.291 333 T C 0.778 175.553 174.700 0.124 0.000 1.028 333 T CA -0.804 61.351 62.100 0.092 0.000 0.995 333 T CB 1.869 70.787 68.868 0.083 0.000 1.051 333 T HN 0.045 nan 8.240 nan 0.000 0.470 334 Y N 1.965 122.282 120.300 0.028 0.000 2.102 334 Y HA -0.286 4.262 4.550 -0.004 0.000 0.280 334 Y C 2.547 178.485 175.900 0.063 0.000 1.178 334 Y CA 2.129 60.254 58.100 0.041 0.000 1.146 334 Y CB -0.222 38.258 38.460 0.033 0.000 0.968 334 Y HN 0.747 nan 8.280 nan 0.000 0.504 335 Q N -0.224 119.750 119.800 0.290 0.000 2.079 335 Q HA -0.109 4.228 4.340 -0.004 0.000 0.200 335 Q C 2.547 178.616 176.000 0.116 0.000 0.974 335 Q CA 2.402 58.322 55.803 0.195 0.000 0.840 335 Q CB -0.510 28.296 28.738 0.114 0.000 0.898 335 Q HN 0.699 nan 8.270 nan 0.000 0.430 336 E N 0.132 120.384 120.200 0.086 0.000 2.072 336 E HA -0.121 4.226 4.350 -0.004 0.000 0.190 336 E C 2.048 178.679 176.600 0.052 0.000 0.982 336 E CA 1.538 57.975 56.400 0.062 0.000 0.803 336 E CB -1.264 28.463 29.700 0.046 0.000 0.755 336 E HN 0.428 nan 8.360 nan 0.000 0.453 337 T N -0.343 114.225 114.554 0.023 0.000 2.699 337 T HA -0.174 4.174 4.350 -0.004 0.000 0.268 337 T C 1.812 176.473 174.700 -0.066 0.000 1.036 337 T CA 1.363 63.445 62.100 -0.029 0.000 1.147 337 T CB -0.542 68.272 68.868 -0.090 0.000 0.862 337 T HN 0.585 nan 8.240 nan 0.000 0.446 338 Y N 1.924 122.112 120.300 -0.187 0.000 2.097 338 Y HA -0.203 4.345 4.550 -0.005 0.000 0.282 338 Y C 2.459 178.284 175.900 -0.126 0.000 1.152 338 Y CA 1.512 59.493 58.100 -0.197 0.000 1.136 338 Y CB -0.080 38.292 38.460 -0.146 0.000 0.975 338 Y HN 0.052 nan 8.280 nan 0.000 0.498 339 K N -0.091 120.457 120.400 0.246 0.000 2.009 339 K HA -0.241 4.077 4.320 -0.004 0.000 0.210 339 K C 2.239 178.860 176.600 0.035 0.000 1.049 339 K CA 1.922 58.300 56.287 0.152 0.000 0.929 339 K CB -0.277 32.284 32.500 0.103 0.000 0.714 339 K HN 0.326 nan 8.250 nan 0.000 0.440 340 R N 0.514 121.029 120.500 0.026 0.000 2.091 340 R HA -0.122 4.215 4.340 -0.004 0.000 0.238 340 R C 2.350 178.621 176.300 -0.048 0.000 1.136 340 R CA 1.420 57.554 56.100 0.057 0.000 0.959 340 R CB -0.331 30.051 30.300 0.137 0.000 0.856 340 R HN 0.239 nan 8.270 nan 0.000 0.437 341 I N -0.429 119.958 120.570 -0.305 0.000 2.233 341 I HA -0.235 3.932 4.170 -0.004 0.000 0.243 341 I C 2.436 178.320 176.117 -0.389 0.000 1.093 341 I CA 0.884 61.779 61.300 -0.675 0.000 1.380 341 I CB -0.274 37.317 38.000 -0.682 0.000 1.067 341 I HN 0.093 nan 8.210 nan 0.000 0.413 342 S N 0.478 115.990 115.700 -0.314 0.000 2.392 342 S HA -0.192 4.275 4.470 -0.004 0.000 0.232 342 S C 1.831 176.447 174.600 0.027 0.000 1.041 342 S CA 1.637 59.739 58.200 -0.163 0.000 1.026 342 S CB -0.168 62.983 63.200 -0.081 0.000 0.845 342 S HN 0.380 nan 8.310 nan 0.000 0.465 343 R N -0.450 120.062 120.500 0.020 0.000 2.472 343 R HA 0.308 4.646 4.340 -0.004 0.000 0.279 343 R C 0.142 176.505 176.300 0.106 0.000 0.953 343 R CA 0.115 56.245 56.100 0.050 0.000 1.088 343 R CB 0.747 31.061 30.300 0.023 0.000 1.197 343 R HN 0.147 nan 8.270 nan 0.000 0.536 344 V N 2.193 122.212 119.914 0.174 0.000 5.616 344 V HA -0.253 3.865 4.120 -0.004 0.000 0.301 344 V C -0.393 175.884 176.094 0.305 0.000 0.564 344 V CA 1.354 63.883 62.300 0.382 0.000 0.653 344 V CB -1.826 30.237 31.823 0.400 0.000 0.372 344 V HN 0.460 nan 8.190 nan 0.000 1.029 345 E N 1.202 121.574 120.200 0.286 0.000 1.893 345 E HA 0.526 4.874 4.350 -0.004 0.000 0.269 345 E C -0.197 176.439 176.600 0.060 0.000 1.129 345 E CA -0.230 56.216 56.400 0.076 0.000 0.904 345 E CB 0.432 30.163 29.700 0.053 0.000 1.077 345 E HN 0.696 nan 8.360 nan 0.000 0.407 346 F N -0.346 119.482 119.950 -0.204 0.000 2.588 346 F HA 0.680 5.204 4.527 -0.004 0.000 0.310 346 F C -0.390 175.127 175.800 -0.473 0.000 1.082 346 F CA -1.048 56.647 58.000 -0.509 0.000 0.929 346 F CB 1.418 39.831 39.000 -0.978 0.000 1.254 346 F HN 0.019 nan 8.300 nan 0.000 0.455 347 T N -0.684 113.699 114.554 -0.285 0.000 2.906 347 T HA 0.714 5.061 4.350 -0.004 0.000 0.295 347 T C -1.250 173.349 174.700 -0.169 0.000 1.075 347 T CA -0.754 61.181 62.100 -0.275 0.000 1.005 347 T CB 1.672 70.449 68.868 -0.151 0.000 1.136 347 T HN 0.529 nan 8.240 nan 0.000 0.498 348 F N 1.667 121.663 119.950 0.076 0.000 2.421 348 F HA 0.560 5.084 4.527 -0.004 0.000 0.337 348 F C -1.910 173.774 175.800 -0.192 0.000 1.105 348 F CA -2.138 55.836 58.000 -0.044 0.000 1.049 348 F CB 1.156 40.098 39.000 -0.097 0.000 1.139 348 F HN 0.420 nan 8.300 nan 0.000 0.479 349 P HA 0.102 nan 4.420 nan 0.000 0.272 349 P C 0.124 177.199 177.300 -0.374 0.000 1.240 349 P CA -0.230 62.677 63.100 -0.322 0.000 0.791 349 P CB 0.803 32.148 31.700 -0.592 0.000 0.978 350 D N 0.146 120.416 120.400 -0.216 0.000 2.149 350 D HA -0.154 4.484 4.640 -0.004 0.000 0.198 350 D C 1.529 177.757 176.300 -0.119 0.000 0.990 350 D CA 1.404 55.337 54.000 -0.111 0.000 0.839 350 D CB -0.500 40.295 40.800 -0.009 0.000 0.948 350 D HN 0.558 nan 8.370 nan 0.000 0.460 351 F N -0.116 119.824 119.950 -0.016 0.000 2.699 351 F HA 0.111 4.635 4.527 -0.004 0.000 0.298 351 F C 0.730 176.503 175.800 -0.045 0.000 1.154 351 F CA -0.198 57.788 58.000 -0.024 0.000 1.457 351 F CB -0.443 38.547 39.000 -0.017 0.000 1.106 351 F HN -0.345 nan 8.300 nan 0.000 0.585 352 V N 3.082 122.758 119.914 -0.397 0.000 2.455 352 V HA 0.127 4.245 4.120 -0.004 0.000 0.273 352 V C 0.826 176.782 176.094 -0.230 0.000 1.045 352 V CA -0.214 61.924 62.300 -0.270 0.000 0.976 352 V CB 0.611 32.163 31.823 -0.452 0.000 0.993 352 V HN 0.507 nan 8.190 nan 0.000 0.475 353 T N 1.536 116.014 114.554 -0.126 0.000 2.828 353 T HA 0.205 4.552 4.350 -0.004 0.000 0.290 353 T C 1.017 175.571 174.700 -0.242 0.000 1.019 353 T CA -0.303 61.736 62.100 -0.102 0.000 1.031 353 T CB 1.183 70.086 68.868 0.058 0.000 1.001 353 T HN 0.568 nan 8.240 nan 0.000 0.531 354 E N 1.268 121.379 120.200 -0.149 0.000 2.110 354 E HA 0.020 4.367 4.350 -0.004 0.000 0.193 354 E C 2.266 178.751 176.600 -0.192 0.000 0.988 354 E CA 1.901 58.203 56.400 -0.164 0.000 0.804 354 E CB -1.070 28.591 29.700 -0.065 0.000 0.745 354 E HN 0.888 nan 8.360 nan 0.000 0.458 355 G N -0.064 108.655 108.800 -0.135 0.000 2.408 355 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.217 355 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.217 355 G C 1.658 176.165 174.900 -0.654 0.000 1.150 355 G CA 0.909 45.942 45.100 -0.112 0.000 0.776 355 G HN 0.420 nan 8.290 nan 0.000 0.542 356 A N 1.039 123.204 122.820 -1.091 0.000 1.897 356 A HA 0.056 4.373 4.320 -0.004 0.000 0.215 356 A C 2.436 179.527 177.584 -0.822 0.000 1.181 356 A CA 1.330 52.542 52.037 -1.374 0.000 0.620 356 A CB -0.323 18.034 19.000 -1.071 0.000 0.821 356 A HN 0.328 nan 8.150 nan 0.000 0.443 357 R N -0.159 119.879 120.500 -0.769 0.000 2.091 357 R HA -0.161 4.176 4.340 -0.004 0.000 0.238 357 R C 1.962 178.064 176.300 -0.329 0.000 1.136 357 R CA 1.505 57.102 56.100 -0.839 0.000 0.959 357 R CB -0.651 29.142 30.300 -0.845 0.000 0.856 357 R HN 0.671 nan 8.270 nan 0.000 0.437 358 D N 0.974 121.216 120.400 -0.263 0.000 2.092 358 D HA -0.173 4.465 4.640 -0.004 0.000 0.193 358 D C 1.930 178.183 176.300 -0.079 0.000 0.994 358 D CA 1.174 55.136 54.000 -0.063 0.000 0.828 358 D CB 0.133 40.980 40.800 0.079 0.000 0.963 358 D HN 0.048 nan 8.370 nan 0.000 0.450 359 L N 0.977 122.008 121.223 -0.319 0.000 2.093 359 L HA -0.061 4.277 4.340 -0.004 0.000 0.208 359 L C 2.240 178.973 176.870 -0.229 0.000 1.085 359 L CA 1.247 55.830 54.840 -0.428 0.000 0.755 359 L CB -0.536 41.077 42.059 -0.743 0.000 0.904 359 L HN 0.093 nan 8.230 nan 0.000 0.435 360 I N -1.277 119.157 120.570 -0.226 0.000 2.353 360 I HA -0.206 3.961 4.170 -0.004 0.000 0.248 360 I C 2.342 178.422 176.117 -0.060 0.000 1.119 360 I CA 1.043 62.250 61.300 -0.155 0.000 1.417 360 I CB -0.367 37.593 38.000 -0.066 0.000 1.078 360 I HN 0.150 nan 8.210 nan 0.000 0.421 361 S N 0.554 116.313 115.700 0.098 0.000 2.382 361 S HA -0.159 4.309 4.470 -0.004 0.000 0.228 361 S C 2.061 176.738 174.600 0.128 0.000 1.027 361 S CA 1.334 59.668 58.200 0.223 0.000 0.991 361 S CB -0.217 63.126 63.200 0.239 0.000 0.823 361 S HN 0.375 nan 8.310 nan 0.000 0.469 362 R N 0.373 120.915 120.500 0.070 0.000 2.153 362 R HA 0.183 4.521 4.340 -0.004 0.000 0.218 362 R C 1.984 178.321 176.300 0.062 0.000 1.072 362 R CA 0.637 56.784 56.100 0.080 0.000 0.990 362 R CB -0.221 30.136 30.300 0.094 0.000 0.889 362 R HN 0.317 nan 8.270 nan 0.000 0.452 363 L N 0.165 121.389 121.223 0.001 0.000 2.131 363 L HA -0.003 4.335 4.340 -0.004 0.000 0.206 363 L C 0.848 177.695 176.870 -0.039 0.000 1.087 363 L CA 0.688 55.515 54.840 -0.021 0.000 0.767 363 L CB 0.078 42.084 42.059 -0.088 0.000 0.917 363 L HN 0.103 nan 8.230 nan 0.000 0.441 364 L N 1.415 122.557 121.223 -0.136 0.000 2.536 364 L HA 0.160 4.497 4.340 -0.004 0.000 0.242 364 L C -0.176 176.800 176.870 0.177 0.000 1.280 364 L CA -0.083 54.585 54.840 -0.287 0.000 1.221 364 L CB -0.304 41.401 42.059 -0.591 0.000 1.449 364 L HN 0.012 nan 8.230 nan 0.000 0.405 365 K N 0.013 120.620 120.400 0.345 0.000 2.159 365 K HA 0.159 4.477 4.320 -0.004 0.000 0.266 365 K C 0.859 177.699 176.600 0.401 0.000 0.975 365 K CA -0.591 55.903 56.287 0.345 0.000 0.865 365 K CB 1.737 34.369 32.500 0.220 0.000 1.087 365 K HN 0.217 nan 8.250 nan 0.000 0.446 366 H N 2.072 121.280 119.070 0.230 0.000 2.421 366 H HA -0.075 4.479 4.556 -0.004 0.000 0.298 366 H C -0.230 175.105 175.328 0.012 0.000 1.087 366 H CA 1.235 57.334 56.048 0.085 0.000 1.330 366 H CB 0.657 30.439 29.762 0.034 0.000 1.388 366 H HN 0.475 nan 8.280 nan 0.000 0.526 367 N N 0.751 119.555 118.700 0.174 0.000 2.426 367 N HA 0.044 4.782 4.740 -0.004 0.000 0.257 367 N C -2.017 173.535 175.510 0.070 0.000 1.002 367 N CA -1.649 51.467 53.050 0.109 0.000 0.942 367 N CB 1.778 40.339 38.487 0.123 0.000 1.112 367 N HN 0.063 nan 8.380 nan 0.000 0.499 368 P HA -0.091 nan 4.420 nan 0.000 0.217 368 P C 1.004 178.332 177.300 0.048 0.000 1.148 368 P CA 1.189 64.306 63.100 0.028 0.000 0.828 368 P CB 0.332 32.027 31.700 -0.008 0.000 0.783 369 S N -0.792 114.934 115.700 0.044 0.000 2.442 369 S HA -0.172 4.296 4.470 -0.004 0.000 0.236 369 S C 1.695 176.329 174.600 0.055 0.000 1.007 369 S CA 1.156 59.382 58.200 0.043 0.000 0.965 369 S CB -0.680 62.542 63.200 0.037 0.000 0.773 369 S HN 0.337 nan 8.310 nan 0.000 0.504 370 Q N 0.211 120.054 119.800 0.071 0.000 2.392 370 Q HA 0.196 4.533 4.340 -0.004 0.000 0.203 370 Q C 0.161 176.214 176.000 0.088 0.000 0.917 370 Q CA 0.065 55.915 55.803 0.078 0.000 0.939 370 Q CB 0.310 29.100 28.738 0.086 0.000 1.063 370 Q HN 0.366 nan 8.270 nan 0.000 0.516 371 R N 1.573 122.129 120.500 0.094 0.000 2.491 371 R HA 0.161 4.498 4.340 -0.004 0.000 0.283 371 R C -2.342 174.011 176.300 0.089 0.000 1.072 371 R CA -1.699 54.462 56.100 0.102 0.000 1.048 371 R CB -0.008 30.363 30.300 0.118 0.000 0.983 371 R HN -0.024 nan 8.270 nan 0.000 0.450 372 P HA -0.056 nan 4.420 nan 0.000 0.270 372 P C -0.132 177.224 177.300 0.094 0.000 1.227 372 P CA 0.206 63.362 63.100 0.094 0.000 0.788 372 P CB 0.559 32.324 31.700 0.109 0.000 0.926 373 M N 1.176 120.831 119.600 0.091 0.000 2.227 373 M HA 0.137 4.615 4.480 -0.004 0.000 0.316 373 M C 1.737 178.105 176.300 0.113 0.000 1.144 373 M CA -0.278 55.081 55.300 0.099 0.000 1.121 373 M CB 0.148 32.800 32.600 0.087 0.000 1.440 373 M HN 0.316 nan 8.290 nan 0.000 0.473 374 L N 0.692 121.994 121.223 0.131 0.000 2.079 374 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 374 L C 2.429 179.369 176.870 0.115 0.000 1.081 374 L CA 1.511 56.429 54.840 0.130 0.000 0.752 374 L CB -0.548 41.597 42.059 0.143 0.000 0.896 374 L HN 0.702 nan 8.230 nan 0.000 0.433 375 R N 0.116 120.681 120.500 0.108 0.000 2.103 375 R HA -0.217 4.120 4.340 -0.004 0.000 0.242 375 R C 2.164 178.524 176.300 0.100 0.000 1.142 375 R CA 1.838 57.996 56.100 0.096 0.000 0.960 375 R CB -0.084 30.266 30.300 0.084 0.000 0.858 375 R HN 0.417 nan 8.270 nan 0.000 0.439 376 E N -0.889 119.374 120.200 0.105 0.000 2.152 376 E HA -0.115 4.233 4.350 -0.004 0.000 0.192 376 E C 1.888 178.585 176.600 0.161 0.000 0.983 376 E CA 1.057 57.527 56.400 0.118 0.000 0.818 376 E CB 0.187 29.955 29.700 0.113 0.000 0.758 376 E HN 0.115 nan 8.360 nan 0.000 0.467 377 V N 1.326 121.331 119.914 0.152 0.000 2.295 377 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 377 V C 2.138 178.337 176.094 0.176 0.000 1.049 377 V CA 1.193 63.592 62.300 0.164 0.000 1.024 377 V CB -0.360 31.537 31.823 0.123 0.000 0.648 377 V HN 0.296 nan 8.190 nan 0.000 0.447 378 L N -0.011 121.295 121.223 0.138 0.000 2.079 378 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 378 L C 2.389 179.333 176.870 0.123 0.000 1.081 378 L CA 1.906 56.818 54.840 0.120 0.000 0.752 378 L CB -1.407 40.710 42.059 0.098 0.000 0.896 378 L HN 0.466 nan 8.230 nan 0.000 0.433 379 E N -1.989 118.286 120.200 0.125 0.000 2.435 379 E HA -0.091 4.257 4.350 -0.004 0.000 0.195 379 E C 0.666 177.339 176.600 0.122 0.000 1.029 379 E CA -0.201 56.260 56.400 0.101 0.000 0.865 379 E CB 0.025 29.770 29.700 0.075 0.000 0.833 379 E HN 0.356 nan 8.360 nan 0.000 0.510 380 H N 1.447 120.572 119.070 0.092 0.000 3.001 380 H HA -0.020 4.534 4.556 -0.004 0.000 0.334 380 H C -1.642 173.760 175.328 0.122 0.000 1.034 380 H CA -1.124 54.993 56.048 0.115 0.000 1.420 380 H CB 1.180 31.034 29.762 0.153 0.000 1.405 380 H HN -0.034 nan 8.280 nan 0.000 0.593 381 P HA -0.100 nan 4.420 nan 0.000 0.233 381 P C 1.351 178.810 177.300 0.265 0.000 1.167 381 P CA 0.760 63.923 63.100 0.105 0.000 0.770 381 P CB -0.096 31.598 31.700 -0.010 0.000 0.837 382 W N 0.410 121.904 121.300 0.323 0.000 2.576 382 W HA 0.038 4.695 4.660 -0.005 0.000 0.275 382 W C 1.749 178.335 176.519 0.111 0.000 1.241 382 W CA 0.356 57.810 57.345 0.182 0.000 1.328 382 W CB -0.298 29.256 29.460 0.156 0.000 1.092 382 W HN -0.334 nan 8.180 nan 0.000 0.586 383 I N 1.483 122.212 120.570 0.264 0.000 2.076 383 I HA -0.315 3.852 4.170 -0.004 0.000 0.237 383 I C 2.749 178.805 176.117 -0.102 0.000 1.059 383 I CA 2.493 63.794 61.300 0.003 0.000 1.317 383 I CB -1.892 36.209 38.000 0.168 0.000 1.037 383 I HN 0.173 nan 8.210 nan 0.000 0.398 384 T N 0.204 114.763 114.554 0.008 0.000 2.699 384 T HA -0.173 4.174 4.350 -0.004 0.000 0.268 384 T C 1.957 176.614 174.700 -0.071 0.000 1.036 384 T CA 1.558 63.647 62.100 -0.018 0.000 1.147 384 T CB -0.746 68.133 68.868 0.018 0.000 0.862 384 T HN 0.319 nan 8.240 nan 0.000 0.446 385 A N 1.843 124.611 122.820 -0.087 0.000 2.070 385 A HA -0.027 4.291 4.320 -0.004 0.000 0.220 385 A C 2.324 179.795 177.584 -0.188 0.000 1.159 385 A CA 1.447 53.417 52.037 -0.113 0.000 0.656 385 A CB -0.365 18.584 19.000 -0.085 0.000 0.800 385 A HN 0.655 nan 8.150 nan 0.000 0.453 386 N N -1.753 116.772 118.700 -0.291 0.000 2.266 386 N HA 0.030 4.768 4.740 -0.004 0.000 0.217 386 N C 0.195 175.535 175.510 -0.284 0.000 1.211 386 N CA 0.269 53.107 53.050 -0.354 0.000 0.881 386 N CB 0.358 38.459 38.487 -0.644 0.000 1.153 386 N HN 0.219 nan 8.380 nan 0.000 0.489 387 S N 1.645 117.202 115.700 -0.239 0.000 3.517 387 S HA 0.163 4.630 4.470 -0.004 0.000 0.284 387 S C 1.171 175.697 174.600 -0.123 0.000 1.260 387 S CA -0.250 57.848 58.200 -0.170 0.000 0.975 387 S CB -0.331 62.806 63.200 -0.106 0.000 1.540 387 S HN 0.105 nan 8.310 nan 0.000 0.506 388 S N 4.158 119.775 115.700 -0.138 0.000 2.452 388 S HA -0.235 4.232 4.470 -0.004 0.000 0.253 388 S C 1.665 176.219 174.600 -0.077 0.000 1.061 388 S CA 1.882 60.017 58.200 -0.108 0.000 1.273 388 S CB -0.570 62.554 63.200 -0.125 0.000 1.191 388 S HN 0.787 nan 8.310 nan 0.000 0.430 389 K N 1.375 121.731 120.400 -0.073 0.000 2.617 389 K HA 0.204 4.521 4.320 -0.004 0.000 0.324 389 K C 0.713 177.301 176.600 -0.019 0.000 0.794 389 K CA 1.774 58.038 56.287 -0.039 0.000 0.963 389 K CB -0.922 31.562 32.500 -0.026 0.000 0.779 389 K HN 0.719 nan 8.250 nan 0.000 0.852 390 H N 0.000 119.073 119.070 0.004 0.000 2.539 390 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 390 H CA 0.000 nan 56.048 nan 0.000 1.023 390 H CB 0.000 nan 29.762 nan 0.000 1.292 390 H HN 0.000 nan 8.280 nan 0.000 0.496