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 1p9w_1_A DATA FIRST_RESID 98 DATA SEQUENCE SDDFFSLAEE LXXXXXXXXX XXXAPIIKLI NAXLGEAIKE GASDIHIETF DATA SEQUENCE EKTLSIRFRV DGVLREVLAP SRKLSSLLVS RVKVXAKLDI AEKRVPQDGR DATA SEQUENCE ISLRIGXXAV DVRVSTXPSS HGERVVXRLL DKNATRLDLH SLGXTAHNHD DATA SEQUENCE NFRRLIKRPH GIILVTGPTG SGKSTTLYAG LQELNSSERN ILTVEDPIEF DATA SEQUENCE DIDGIGQTQV NPRVDXTFAR GLRAILRQDP DVVXVGEIRD LETAQIAVQA DATA SEQUENCE SLTGHLVXST LHTNTAVGAV TRLRDXGIEP FLISSSLLGV LAQRLVRTLC DATA SEQUENCE PDCKEPYEAD KEQRKLFXXX XXEPLILYRA TGCPKCNHKG YRGRTGIHEL DATA SEQUENCE LLVDDALQEL IHSEAGEQAX EKHIRATTPS IRDDGLDKVR QGITSLEEVX DATA SEQUENCE RGS 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 98 S HA 0.000 nan 4.470 nan 0.000 0.327 98 S C 0.000 174.619 174.600 0.032 0.000 1.055 98 S CA 0.000 58.215 58.200 0.026 0.000 1.107 98 S CB 0.000 63.212 63.200 0.020 0.000 0.593 99 D N 1.826 122.248 120.400 0.037 0.000 4.147 99 D HA -0.083 4.557 4.640 0.000 0.000 0.239 99 D C -1.141 175.198 176.300 0.065 0.000 1.075 99 D CA 1.369 55.397 54.000 0.046 0.000 1.089 99 D CB -0.854 39.970 40.800 0.040 0.000 0.799 99 D HN 0.815 nan 8.370 nan 0.000 0.371 100 D N 0.598 121.042 120.400 0.072 0.000 2.233 100 D HA 0.317 4.957 4.640 0.000 0.000 0.240 100 D C 1.003 177.365 176.300 0.104 0.000 1.074 100 D CA -0.653 53.408 54.000 0.102 0.000 0.838 100 D CB 0.564 41.427 40.800 0.105 0.000 1.124 100 D HN 0.092 nan 8.370 nan 0.000 0.475 101 F N 4.113 124.026 119.950 -0.061 0.000 2.095 101 F HA -0.131 4.396 4.527 0.000 0.000 0.298 101 F C 1.033 176.735 175.800 -0.165 0.000 1.104 101 F CA 1.511 59.410 58.000 -0.168 0.000 1.232 101 F CB -0.288 38.523 39.000 -0.315 0.000 0.987 101 F HN 0.441 nan 8.300 nan 0.000 0.475 102 F N 0.007 119.834 119.950 -0.205 0.000 2.206 102 F HA -0.080 4.447 4.527 0.000 0.000 0.298 102 F C 2.852 178.517 175.800 -0.225 0.000 1.090 102 F CA 1.411 59.213 58.000 -0.330 0.000 1.323 102 F CB -1.404 37.522 39.000 -0.124 0.000 1.028 102 F HN -0.080 nan 8.300 nan 0.000 0.492 103 S N 0.149 115.881 115.700 0.054 0.000 2.353 103 S HA -0.156 4.314 4.470 0.000 0.000 0.222 103 S C 2.012 176.589 174.600 -0.039 0.000 1.035 103 S CA 1.026 59.233 58.200 0.011 0.000 1.025 103 S CB -0.459 62.759 63.200 0.030 0.000 0.902 103 S HN 0.093 nan 8.310 nan 0.000 0.440 104 L N 1.287 122.474 121.223 -0.061 0.000 2.265 104 L HA 0.055 4.395 4.340 0.000 0.000 0.215 104 L C 2.424 179.226 176.870 -0.113 0.000 1.117 104 L CA 1.288 56.092 54.840 -0.061 0.000 0.782 104 L CB -1.624 40.422 42.059 -0.022 0.000 0.914 104 L HN 0.306 nan 8.230 nan 0.000 0.441 105 A N -1.271 121.413 122.820 -0.227 0.000 2.014 105 A HA -0.097 4.223 4.320 0.000 0.000 0.218 105 A C 1.992 179.506 177.584 -0.117 0.000 1.163 105 A CA 0.734 52.622 52.037 -0.248 0.000 0.652 105 A CB -0.230 18.497 19.000 -0.454 0.000 0.808 105 A HN 0.303 nan 8.150 nan 0.000 0.449 106 E N 0.469 120.621 120.200 -0.080 0.000 2.515 106 E HA -0.041 4.309 4.350 0.000 0.000 0.201 106 E C -0.386 176.194 176.600 -0.034 0.000 1.071 106 E CA 0.515 56.888 56.400 -0.045 0.000 0.880 106 E CB -0.032 29.650 29.700 -0.030 0.000 0.828 106 E HN 0.733 nan 8.360 nan 0.000 0.540 107 E N 0.164 120.343 120.200 -0.036 0.000 2.187 107 E HA 0.366 4.716 4.350 0.000 0.000 0.268 107 E C -0.359 176.228 176.600 -0.021 0.000 0.896 107 E CA -0.412 55.974 56.400 -0.023 0.000 0.766 107 E CB 1.556 31.247 29.700 -0.016 0.000 1.142 107 E HN -0.050 nan 8.360 nan 0.000 0.408 122 P HA 0.087 nan 4.420 nan 0.000 0.231 122 P C 1.043 178.356 177.300 0.022 0.000 1.168 122 P CA 0.585 63.694 63.100 0.015 0.000 0.779 122 P CB 0.120 31.827 31.700 0.011 0.000 0.844 123 I N -0.573 120.009 120.570 0.020 0.000 2.928 123 I HA -0.043 4.127 4.170 0.000 0.000 0.266 123 I C 2.138 178.270 176.117 0.025 0.000 1.234 123 I CA 0.705 62.020 61.300 0.025 0.000 1.483 123 I CB -0.544 37.467 38.000 0.018 0.000 1.097 123 I HN -0.043 nan 8.210 nan 0.000 0.455 124 I N 0.335 120.917 120.570 0.020 0.000 2.494 124 I HA -0.164 4.006 4.170 0.000 0.000 0.250 124 I C 2.425 178.555 176.117 0.023 0.000 1.112 124 I CA 0.687 61.997 61.300 0.016 0.000 1.438 124 I CB -0.245 37.762 38.000 0.010 0.000 1.111 124 I HN 0.007 nan 8.210 nan 0.000 0.431 125 K N 0.834 121.250 120.400 0.027 0.000 2.148 125 K HA -0.162 4.158 4.320 0.000 0.000 0.204 125 K C 2.078 178.713 176.600 0.058 0.000 1.050 125 K CA 1.124 57.432 56.287 0.034 0.000 0.942 125 K CB 0.020 32.537 32.500 0.029 0.000 0.724 125 K HN 0.071 nan 8.250 nan 0.000 0.446 126 L N 1.009 122.273 121.223 0.069 0.000 1.988 126 L HA -0.179 4.162 4.340 0.000 0.000 0.207 126 L C 1.888 178.831 176.870 0.122 0.000 1.071 126 L CA 1.461 56.377 54.840 0.126 0.000 0.744 126 L CB -0.383 41.745 42.059 0.115 0.000 0.893 126 L HN 0.160 nan 8.230 nan 0.000 0.433 127 I N 0.276 120.884 120.570 0.063 0.000 2.151 127 I HA -0.339 3.831 4.170 0.000 0.000 0.243 127 I C 2.168 178.280 176.117 -0.009 0.000 1.080 127 I CA 1.432 62.743 61.300 0.019 0.000 1.339 127 I CB -1.685 36.319 38.000 0.007 0.000 1.039 127 I HN 0.422 nan 8.210 nan 0.000 0.409 128 N N 1.111 119.815 118.700 0.005 0.000 2.188 128 N HA -0.040 4.700 4.740 0.000 0.000 0.184 128 N C 1.118 176.624 175.510 -0.007 0.000 1.018 128 N CA 1.007 54.053 53.050 -0.007 0.000 0.858 128 N CB -0.310 38.180 38.487 0.004 0.000 0.989 128 N HN 0.367 nan 8.380 nan 0.000 0.426 132 G N 0.217 108.959 108.800 -0.097 0.000 2.422 132 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 132 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 132 G C 1.181 176.052 174.900 -0.048 0.000 1.146 132 G CA 1.496 46.563 45.100 -0.055 0.000 0.769 132 G HN 0.347 nan 8.290 nan 0.000 0.547 133 E N 0.851 121.019 120.200 -0.054 0.000 2.107 133 E HA 0.151 4.501 4.350 0.000 0.000 0.191 133 E C 2.634 179.214 176.600 -0.034 0.000 0.982 133 E CA 1.255 57.662 56.400 0.011 0.000 0.809 133 E CB -0.482 29.242 29.700 0.039 0.000 0.756 133 E HN 0.260 nan 8.360 nan 0.000 0.459 134 A N 0.938 123.608 122.820 -0.249 0.000 1.877 134 A HA -0.140 4.180 4.320 0.000 0.000 0.216 134 A C 2.162 179.588 177.584 -0.264 0.000 1.186 134 A CA 1.451 53.175 52.037 -0.523 0.000 0.620 134 A CB -0.594 17.936 19.000 -0.784 0.000 0.822 134 A HN 0.341 nan 8.150 nan 0.000 0.443 135 I N 0.213 120.676 120.570 -0.178 0.000 2.252 135 I HA -0.203 3.967 4.170 0.000 0.000 0.245 135 I C 2.384 178.467 176.117 -0.057 0.000 1.102 135 I CA 2.092 63.328 61.300 -0.107 0.000 1.385 135 I CB -1.026 36.923 38.000 -0.084 0.000 1.064 135 I HN 0.526 nan 8.210 nan 0.000 0.414 136 K N 1.535 121.916 120.400 -0.030 0.000 2.147 136 K HA -0.169 4.151 4.320 0.000 0.000 0.205 136 K C 1.692 178.307 176.600 0.026 0.000 1.049 136 K CA 1.588 57.881 56.287 0.011 0.000 0.936 136 K CB -0.115 32.409 32.500 0.040 0.000 0.722 136 K HN 0.343 nan 8.250 nan 0.000 0.446 137 E N -0.761 119.455 120.200 0.027 0.000 2.478 137 E HA 0.066 4.416 4.350 0.000 0.000 0.194 137 E C 0.438 177.046 176.600 0.014 0.000 1.045 137 E CA 0.408 56.839 56.400 0.052 0.000 0.868 137 E CB 0.276 30.047 29.700 0.120 0.000 0.885 137 E HN 0.580 nan 8.360 nan 0.000 0.505 138 G N 1.654 110.438 108.800 -0.025 0.000 2.182 138 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 138 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 138 G C 0.163 175.035 174.900 -0.046 0.000 1.042 138 G CA 0.118 45.199 45.100 -0.031 0.000 0.775 138 G HN 0.415 nan 8.290 nan 0.000 0.501 139 A N -0.041 122.720 122.820 -0.098 0.000 2.354 139 A HA 0.797 5.117 4.320 0.000 0.000 0.269 139 A C 1.569 179.087 177.584 -0.111 0.000 1.109 139 A CA 0.928 52.893 52.037 -0.120 0.000 0.800 139 A CB 0.614 19.446 19.000 -0.280 0.000 1.045 139 A HN 1.591 nan 8.150 nan 0.000 0.489 140 S N 1.417 117.082 115.700 -0.058 0.000 2.371 140 S HA 0.048 4.518 4.470 0.000 0.000 0.221 140 S C 0.065 174.633 174.600 -0.054 0.000 1.036 140 S CA 1.029 59.205 58.200 -0.040 0.000 0.965 140 S CB -0.442 62.759 63.200 0.003 0.000 0.845 140 S HN 0.746 nan 8.310 nan 0.000 0.475 141 D N -0.040 120.345 120.400 -0.024 0.000 2.601 141 D HA 0.658 5.298 4.640 0.000 0.000 0.230 141 D C -1.161 175.143 176.300 0.007 0.000 1.106 141 D CA -0.527 53.459 54.000 -0.023 0.000 0.873 141 D CB 1.447 42.266 40.800 0.032 0.000 1.515 141 D HN 0.202 nan 8.370 nan 0.000 0.468 142 I N 0.836 121.373 120.570 -0.055 0.000 2.474 142 I HA 0.303 4.473 4.170 0.000 0.000 0.294 142 I C -0.572 175.577 176.117 0.054 0.000 1.005 142 I CA -0.805 60.540 61.300 0.074 0.000 1.113 142 I CB 1.438 39.400 38.000 -0.063 0.000 1.289 142 I HN 0.242 nan 8.210 nan 0.000 0.436 143 H N 6.854 125.990 119.070 0.110 0.000 2.589 143 H HA 0.505 5.061 4.556 0.000 0.000 0.335 143 H C -0.888 174.466 175.328 0.043 0.000 1.019 143 H CA -0.637 55.448 56.048 0.062 0.000 1.213 143 H CB 2.335 32.139 29.762 0.069 0.000 1.472 143 H HN 0.360 nan 8.280 nan 0.000 0.508 144 I N 4.318 124.941 120.570 0.088 0.000 2.354 144 I HA 0.125 4.295 4.170 0.000 0.000 0.286 144 I C 0.084 176.185 176.117 -0.027 0.000 1.007 144 I CA -0.372 60.946 61.300 0.029 0.000 1.167 144 I CB 1.034 39.042 38.000 0.013 0.000 1.320 144 I HN 0.572 nan 8.210 nan 0.000 0.458 145 E N 4.299 124.433 120.200 -0.109 0.000 2.256 145 E HA 0.551 4.902 4.350 0.000 0.000 0.267 145 E C -1.282 175.070 176.600 -0.414 0.000 0.892 145 E CA -0.813 55.445 56.400 -0.237 0.000 0.775 145 E CB 2.150 31.686 29.700 -0.273 0.000 1.207 145 E HN 0.286 nan 8.360 nan 0.000 0.420 146 T N 2.719 117.077 114.554 -0.327 0.000 2.767 146 T HA 0.468 4.818 4.350 0.000 0.000 0.284 146 T C -0.883 173.683 174.700 -0.222 0.000 0.973 146 T CA -0.425 61.525 62.100 -0.249 0.000 0.996 146 T CB -0.060 68.782 68.868 -0.044 0.000 0.927 146 T HN 0.256 nan 8.240 nan 0.000 0.456 147 F N 1.163 121.152 119.950 0.064 0.000 2.507 147 F HA 0.417 4.944 4.527 0.000 0.000 0.327 147 F C 1.811 177.549 175.800 -0.103 0.000 1.068 147 F CA -1.998 56.027 58.000 0.042 0.000 0.965 147 F CB 1.067 40.084 39.000 0.028 0.000 1.192 147 F HN 0.658 nan 8.300 nan 0.000 0.476 148 E N 1.461 121.588 120.200 -0.121 0.000 2.065 148 E HA -0.263 4.087 4.350 0.000 0.000 0.201 148 E C 0.953 177.476 176.600 -0.129 0.000 1.016 148 E CA 2.114 58.267 56.400 -0.410 0.000 0.818 148 E CB -0.005 29.376 29.700 -0.531 0.000 0.749 148 E HN 0.649 nan 8.360 nan 0.000 0.453 149 K N -0.348 120.032 120.400 -0.032 0.000 2.387 149 K HA 0.098 4.418 4.320 0.000 0.000 0.198 149 K C -0.244 176.377 176.600 0.034 0.000 1.022 149 K CA 0.322 56.606 56.287 -0.005 0.000 1.128 149 K CB 0.830 33.327 32.500 -0.005 0.000 0.853 149 K HN 0.073 nan 8.250 nan 0.000 0.523 150 T N -0.696 113.902 114.554 0.073 0.000 2.770 150 T HA 0.314 4.664 4.350 0.000 0.000 0.323 150 T C -2.237 172.508 174.700 0.075 0.000 1.683 150 T CA -0.874 61.277 62.100 0.085 0.000 1.024 150 T CB 0.716 69.652 68.868 0.113 0.000 1.557 150 T HN 0.029 nan 8.240 nan 0.000 0.494 151 L N 1.718 122.955 121.223 0.023 0.000 2.304 151 L HA 0.990 5.330 4.340 0.000 0.000 0.268 151 L C -0.680 176.160 176.870 -0.050 0.000 1.010 151 L CA -0.118 54.684 54.840 -0.063 0.000 0.813 151 L CB 2.109 44.140 42.059 -0.046 0.000 1.315 151 L HN 0.653 nan 8.230 nan 0.000 0.445 152 S N 1.812 117.436 115.700 -0.127 0.000 2.566 152 S HA 0.674 5.144 4.470 0.000 0.000 0.273 152 S C -1.324 173.263 174.600 -0.021 0.000 1.157 152 S CA -0.592 57.578 58.200 -0.050 0.000 0.938 152 S CB 0.644 63.820 63.200 -0.041 0.000 1.087 152 S HN 0.562 nan 8.310 nan 0.000 0.474 153 I N 4.667 125.257 120.570 0.033 0.000 2.389 153 I HA 0.541 4.711 4.170 0.000 0.000 0.288 153 I C 0.061 176.198 176.117 0.034 0.000 0.999 153 I CA -0.652 60.679 61.300 0.053 0.000 1.129 153 I CB 1.749 39.789 38.000 0.066 0.000 1.288 153 I HN 0.453 nan 8.210 nan 0.000 0.444 154 R N 5.006 125.577 120.500 0.117 0.000 2.803 154 R HA 0.652 4.992 4.340 0.000 0.000 0.276 154 R C -1.543 174.993 176.300 0.393 0.000 0.978 154 R CA -0.830 55.339 56.100 0.115 0.000 0.939 154 R CB 2.639 32.951 30.300 0.019 0.000 1.179 154 R HN 0.273 nan 8.270 nan 0.000 0.472 155 F N 1.058 121.041 119.950 0.054 0.000 2.507 155 F HA 0.434 4.961 4.527 0.000 0.000 0.325 155 F C 0.369 176.196 175.800 0.045 0.000 1.116 155 F CA -1.242 56.795 58.000 0.061 0.000 0.930 155 F CB 1.646 40.671 39.000 0.042 0.000 1.146 155 F HN 0.207 nan 8.300 nan 0.000 0.447 156 R N 2.948 123.577 120.500 0.215 0.000 2.207 156 R HA 0.577 4.917 4.340 0.000 0.000 0.334 156 R C -1.412 174.933 176.300 0.076 0.000 1.013 156 R CA -0.366 55.807 56.100 0.121 0.000 0.858 156 R CB 1.140 31.513 30.300 0.123 0.000 1.094 156 R HN 0.526 nan 8.270 nan 0.000 0.457 157 V N 3.911 123.869 119.914 0.073 0.000 2.444 157 V HA 0.306 4.426 4.120 0.000 0.000 0.294 157 V C -0.750 175.359 176.094 0.026 0.000 1.022 157 V CA -0.567 61.761 62.300 0.046 0.000 0.850 157 V CB 1.586 33.449 31.823 0.068 0.000 0.992 157 V HN 0.959 nan 8.190 nan 0.000 0.426 158 D N 4.552 124.961 120.400 0.014 0.000 2.686 158 D HA -0.176 4.464 4.640 0.000 0.000 0.235 158 D C 1.240 177.534 176.300 -0.010 0.000 1.160 158 D CA 1.975 55.978 54.000 0.005 0.000 0.645 158 D CB -1.248 39.556 40.800 0.007 0.000 1.039 158 D HN 1.835 nan 8.370 nan 0.000 0.423 159 G N -2.472 106.316 108.800 -0.021 0.000 2.420 159 G HA2 -0.337 3.623 3.960 0.000 0.000 0.221 159 G HA3 -0.337 3.623 3.960 0.000 0.000 0.221 159 G C 0.378 175.231 174.900 -0.079 0.000 1.117 159 G CA -0.018 45.037 45.100 -0.074 0.000 0.657 159 G HN 0.641 nan 8.290 nan 0.000 0.512 160 V N 2.618 122.513 119.914 -0.033 0.000 2.479 160 V HA 0.553 4.673 4.120 0.000 0.000 0.281 160 V C 0.646 176.744 176.094 0.005 0.000 1.031 160 V CA 0.151 62.440 62.300 -0.018 0.000 1.038 160 V CB 1.266 33.090 31.823 0.001 0.000 0.981 160 V HN 0.603 nan 8.190 nan 0.000 0.478 161 L N 6.960 128.177 121.223 -0.009 0.000 2.325 161 L HA 0.787 5.127 4.340 0.000 0.000 0.279 161 L C -0.067 176.811 176.870 0.013 0.000 1.054 161 L CA 0.048 54.886 54.840 -0.004 0.000 0.804 161 L CB 1.202 43.227 42.059 -0.057 0.000 1.200 161 L HN 0.870 nan 8.230 nan 0.000 0.436 162 R N 2.839 123.360 120.500 0.035 0.000 2.680 162 R HA 0.447 4.787 4.340 0.000 0.000 0.269 162 R C -1.539 174.780 176.300 0.032 0.000 1.026 162 R CA -0.794 55.328 56.100 0.038 0.000 0.889 162 R CB 1.124 31.456 30.300 0.054 0.000 1.241 162 R HN 0.672 nan 8.270 nan 0.000 0.463 163 E N 1.939 122.154 120.200 0.026 0.000 2.227 163 E HA 0.233 4.583 4.350 0.000 0.000 0.282 163 E C 0.179 176.787 176.600 0.012 0.000 1.015 163 E CA -0.557 55.858 56.400 0.024 0.000 0.823 163 E CB 1.716 31.444 29.700 0.047 0.000 1.081 163 E HN 0.549 nan 8.360 nan 0.000 0.396 164 V N 2.664 122.567 119.914 -0.019 0.000 3.572 164 V HA 0.399 4.519 4.120 0.000 0.000 0.260 164 V C -0.176 176.026 176.094 0.180 0.000 1.324 164 V CA -0.144 62.188 62.300 0.054 0.000 1.068 164 V CB 0.472 32.188 31.823 -0.177 0.000 0.837 164 V HN 0.450 nan 8.190 nan 0.000 0.450 165 L N 0.775 122.056 121.223 0.098 0.000 2.591 165 L HA 0.850 5.190 4.340 0.000 0.000 0.257 165 L C -0.773 176.139 176.870 0.069 0.000 0.935 165 L CA 0.220 55.123 54.840 0.105 0.000 0.873 165 L CB 2.043 44.182 42.059 0.133 0.000 1.397 165 L HN 0.130 nan 8.230 nan 0.000 0.414 166 A N 4.733 127.585 122.820 0.053 0.000 3.105 166 A HA 0.723 5.044 4.320 0.000 0.000 0.336 166 A C -2.551 175.052 177.584 0.033 0.000 1.042 166 A CA -1.008 51.058 52.037 0.049 0.000 0.851 166 A CB -0.515 18.521 19.000 0.060 0.000 1.068 166 A HN 0.446 nan 8.150 nan 0.000 0.477 167 P HA 0.176 nan 4.420 nan 0.000 0.275 167 P C 0.454 177.762 177.300 0.014 0.000 1.266 167 P CA -0.078 63.031 63.100 0.015 0.000 0.793 167 P CB 0.733 32.443 31.700 0.017 0.000 1.074 168 S N 0.275 115.981 115.700 0.009 0.000 2.552 168 S HA -0.023 4.447 4.470 0.000 0.000 0.289 168 S C 1.537 176.140 174.600 0.006 0.000 1.304 168 S CA -0.352 57.853 58.200 0.008 0.000 1.063 168 S CB -0.027 63.176 63.200 0.005 0.000 0.848 168 S HN 0.372 nan 8.310 nan 0.000 0.499 169 R N 3.315 123.818 120.500 0.006 0.000 2.154 169 R HA -0.127 4.213 4.340 0.000 0.000 0.248 169 R C 1.809 178.110 176.300 0.001 0.000 1.155 169 R CA 1.942 58.043 56.100 0.001 0.000 0.979 169 R CB -0.495 29.806 30.300 0.001 0.000 0.869 169 R HN 0.764 nan 8.270 nan 0.000 0.452 170 K N 0.020 120.422 120.400 0.003 0.000 2.211 170 K HA -0.139 4.181 4.320 0.000 0.000 0.204 170 K C 2.016 178.618 176.600 0.004 0.000 1.047 170 K CA 1.134 57.423 56.287 0.004 0.000 0.935 170 K CB -0.128 32.374 32.500 0.004 0.000 0.728 170 K HN 0.147 nan 8.250 nan 0.000 0.452 171 L N 0.942 122.168 121.223 0.005 0.000 2.376 171 L HA -0.119 4.221 4.340 0.000 0.000 0.219 171 L C 2.489 179.362 176.870 0.006 0.000 1.133 171 L CA 0.793 55.637 54.840 0.007 0.000 0.816 171 L CB -0.466 41.599 42.059 0.011 0.000 0.933 171 L HN 0.199 nan 8.230 nan 0.000 0.449 172 S N -0.438 115.262 115.700 0.001 0.000 2.365 172 S HA -0.292 4.178 4.470 0.000 0.000 0.225 172 S C 2.290 176.890 174.600 -0.000 0.000 1.039 172 S CA 1.691 59.889 58.200 -0.004 0.000 1.033 172 S CB -0.843 62.350 63.200 -0.011 0.000 0.887 172 S HN 0.535 nan 8.310 nan 0.000 0.447 173 S N 1.539 117.242 115.700 0.004 0.000 2.419 173 S HA 0.025 4.495 4.470 0.000 0.000 0.233 173 S C 1.907 176.509 174.600 0.004 0.000 1.016 173 S CA 1.114 59.316 58.200 0.004 0.000 0.974 173 S CB -0.755 62.449 63.200 0.006 0.000 0.786 173 S HN 0.564 nan 8.310 nan 0.000 0.492 174 L N 0.250 121.477 121.223 0.005 0.000 2.095 174 L HA 0.135 4.475 4.340 0.000 0.000 0.204 174 L C 2.516 179.391 176.870 0.007 0.000 1.080 174 L CA 0.912 55.755 54.840 0.006 0.000 0.759 174 L CB -0.389 41.675 42.059 0.008 0.000 0.914 174 L HN 0.307 nan 8.230 nan 0.000 0.439 175 L N -1.508 119.720 121.223 0.009 0.000 2.141 175 L HA -0.155 4.186 4.340 0.000 0.000 0.209 175 L C 2.393 179.264 176.870 0.002 0.000 1.094 175 L CA 0.541 55.387 54.840 0.010 0.000 0.763 175 L CB -0.604 41.465 42.059 0.017 0.000 0.908 175 L HN 0.023 nan 8.230 nan 0.000 0.437 176 V N -0.759 119.154 119.914 -0.002 0.000 2.244 176 V HA -0.305 3.815 4.120 0.000 0.000 0.244 176 V C 2.738 178.828 176.094 -0.006 0.000 1.042 176 V CA 2.041 64.337 62.300 -0.006 0.000 1.006 176 V CB -0.462 31.358 31.823 -0.006 0.000 0.641 176 V HN 0.559 nan 8.190 nan 0.000 0.446 177 S N 0.192 115.891 115.700 -0.003 0.000 2.368 177 S HA -0.362 4.108 4.470 0.000 0.000 0.226 177 S C 2.193 176.791 174.600 -0.004 0.000 1.044 177 S CA 2.499 60.698 58.200 -0.003 0.000 1.062 177 S CB -0.438 62.762 63.200 -0.000 0.000 0.931 177 S HN 0.473 nan 8.310 nan 0.000 0.440 178 R N 0.737 121.236 120.500 -0.002 0.000 2.103 178 R HA -0.020 4.320 4.340 0.000 0.000 0.242 178 R C 2.120 178.416 176.300 -0.007 0.000 1.142 178 R CA 2.128 58.227 56.100 -0.002 0.000 0.960 178 R CB -1.296 29.006 30.300 0.003 0.000 0.858 178 R HN 0.420 nan 8.270 nan 0.000 0.439 179 V N 1.082 120.990 119.914 -0.010 0.000 2.427 179 V HA -0.193 3.927 4.120 0.000 0.000 0.248 179 V C 2.149 178.232 176.094 -0.018 0.000 1.051 179 V CA 1.938 64.227 62.300 -0.017 0.000 1.048 179 V CB -0.414 31.395 31.823 -0.022 0.000 0.666 179 V HN 0.351 nan 8.190 nan 0.000 0.456 180 K N 0.363 120.754 120.400 -0.015 0.000 1.991 180 K HA -0.113 4.207 4.320 0.000 0.000 0.212 180 K C 1.318 177.910 176.600 -0.013 0.000 1.049 180 K CA 1.604 57.882 56.287 -0.014 0.000 0.932 180 K CB -0.639 31.854 32.500 -0.011 0.000 0.717 180 K HN 0.507 nan 8.250 nan 0.000 0.441 184 K N -0.203 120.189 120.400 -0.014 0.000 3.335 184 K HA -0.124 4.196 4.320 0.000 0.000 0.271 184 K C -0.714 175.879 176.600 -0.011 0.000 1.105 184 K CA 1.111 57.391 56.287 -0.012 0.000 0.799 184 K CB -2.095 30.398 32.500 -0.012 0.000 1.309 184 K HN 0.592 nan 8.250 nan 0.000 0.469 185 L N -0.820 120.396 121.223 -0.011 0.000 2.194 185 L HA 0.456 4.796 4.340 0.000 0.000 0.248 185 L C 0.264 177.129 176.870 -0.009 0.000 1.071 185 L CA -1.151 53.682 54.840 -0.011 0.000 0.901 185 L CB 0.841 42.892 42.059 -0.014 0.000 1.497 185 L HN -0.054 nan 8.230 nan 0.000 0.442 186 D N 0.596 120.991 120.400 -0.008 0.000 2.422 186 D HA 0.254 4.894 4.640 0.000 0.000 0.227 186 D C 0.998 177.295 176.300 -0.006 0.000 1.190 186 D CA 0.077 54.073 54.000 -0.006 0.000 0.905 186 D CB 0.722 41.519 40.800 -0.006 0.000 1.034 186 D HN 0.363 nan 8.370 nan 0.000 0.507 187 I N 2.472 123.039 120.570 -0.005 0.000 2.248 187 I HA -0.307 3.863 4.170 0.000 0.000 0.248 187 I C 2.383 178.499 176.117 -0.002 0.000 1.107 187 I CA 1.208 62.506 61.300 -0.004 0.000 1.373 187 I CB -0.135 37.863 38.000 -0.003 0.000 1.055 187 I HN 0.370 nan 8.210 nan 0.000 0.418 188 A N -0.140 122.678 122.820 -0.002 0.000 1.930 188 A HA -0.138 4.182 4.320 0.000 0.000 0.217 188 A C 1.383 178.966 177.584 -0.001 0.000 1.175 188 A CA 0.894 52.930 52.037 -0.001 0.000 0.627 188 A CB -0.368 18.631 19.000 -0.001 0.000 0.815 188 A HN 0.324 nan 8.150 nan 0.000 0.443 189 E N 0.004 120.202 120.200 -0.003 0.000 2.290 189 E HA 0.311 4.661 4.350 0.000 0.000 0.277 189 E C 0.357 176.955 176.600 -0.004 0.000 1.035 189 E CA 0.439 56.837 56.400 -0.003 0.000 0.873 189 E CB 0.719 30.416 29.700 -0.005 0.000 1.029 189 E HN 0.328 nan 8.360 nan 0.000 0.419 190 K N 3.049 123.447 120.400 -0.003 0.000 2.491 190 K HA 0.209 4.529 4.320 0.000 0.000 0.211 190 K C 1.001 177.599 176.600 -0.004 0.000 1.210 190 K CA -0.004 56.282 56.287 -0.002 0.000 1.003 190 K CB 0.595 33.096 32.500 0.001 0.000 1.009 190 K HN 0.234 nan 8.250 nan 0.000 0.577 191 R N 0.435 120.932 120.500 -0.004 0.000 2.290 191 R HA 0.077 4.417 4.340 0.000 0.000 0.197 191 R C 0.526 176.822 176.300 -0.007 0.000 0.913 191 R CA 0.168 56.264 56.100 -0.005 0.000 1.040 191 R CB 0.889 31.186 30.300 -0.004 0.000 0.992 191 R HN -0.023 nan 8.270 nan 0.000 0.500 192 V N -2.222 117.687 119.914 -0.008 0.000 3.001 192 V HA 0.627 4.747 4.120 0.000 0.000 0.314 192 V C -2.822 173.266 176.094 -0.011 0.000 1.099 192 V CA -3.251 59.043 62.300 -0.009 0.000 0.989 192 V CB 2.270 34.088 31.823 -0.009 0.000 1.040 192 V HN -0.189 nan 8.190 nan 0.000 0.434 193 P HA 0.298 nan 4.420 nan 0.000 0.268 193 P C -0.992 176.298 177.300 -0.017 0.000 1.208 193 P CA 0.166 63.257 63.100 -0.016 0.000 0.777 193 P CB 0.185 31.875 31.700 -0.017 0.000 0.875 194 Q N 1.107 120.895 119.800 -0.019 0.000 2.345 194 Q HA 0.415 4.755 4.340 0.000 0.000 0.275 194 Q C -1.422 174.563 176.000 -0.024 0.000 1.063 194 Q CA -0.689 55.102 55.803 -0.020 0.000 0.819 194 Q CB 2.729 31.457 28.738 -0.018 0.000 1.356 194 Q HN 0.411 nan 8.270 nan 0.000 0.418 195 D N 1.346 121.731 120.400 -0.025 0.000 2.696 195 D HA 0.490 5.130 4.640 0.000 0.000 0.251 195 D C -0.666 175.618 176.300 -0.026 0.000 1.188 195 D CA -0.172 53.811 54.000 -0.028 0.000 0.876 195 D CB 2.177 42.959 40.800 -0.030 0.000 1.334 195 D HN 0.685 nan 8.370 nan 0.000 0.540 196 G N 0.979 109.762 108.800 -0.028 0.000 2.788 196 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 196 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 196 G C -0.515 174.369 174.900 -0.027 0.000 1.305 196 G CA -0.559 44.526 45.100 -0.025 0.000 1.005 196 G HN 0.200 nan 8.290 nan 0.000 0.496 197 R N -0.891 119.594 120.500 -0.024 0.000 2.854 197 R HA 0.684 5.025 4.340 0.000 0.000 0.271 197 R C -1.286 175.000 176.300 -0.024 0.000 0.994 197 R CA -0.700 55.385 56.100 -0.025 0.000 0.945 197 R CB 2.119 32.407 30.300 -0.021 0.000 1.194 197 R HN 0.456 nan 8.270 nan 0.000 0.476 198 I N 0.275 120.830 120.570 -0.025 0.000 2.692 198 I HA 0.194 4.364 4.170 0.000 0.000 0.293 198 I C -0.526 175.579 176.117 -0.020 0.000 1.200 198 I CA -0.570 60.716 61.300 -0.023 0.000 1.036 198 I CB 2.449 40.432 38.000 -0.028 0.000 1.258 198 I HN 0.316 nan 8.210 nan 0.000 0.421 199 S N 6.029 121.721 115.700 -0.014 0.000 2.454 199 S HA 0.792 5.262 4.470 0.000 0.000 0.306 199 S C -0.688 173.906 174.600 -0.010 0.000 1.100 199 S CA -0.439 57.756 58.200 -0.008 0.000 1.087 199 S CB 0.894 64.095 63.200 0.002 0.000 1.019 199 S HN 0.342 nan 8.310 nan 0.000 0.480 200 L N 2.656 123.872 121.223 -0.012 0.000 2.393 200 L HA 0.621 4.961 4.340 0.000 0.000 0.260 200 L C -0.691 176.171 176.870 -0.013 0.000 1.002 200 L CA -1.038 53.793 54.840 -0.015 0.000 0.818 200 L CB 2.208 44.253 42.059 -0.024 0.000 1.369 200 L HN 0.395 nan 8.230 nan 0.000 0.412 201 R N 1.247 121.741 120.500 -0.011 0.000 2.338 201 R HA 0.473 4.813 4.340 0.000 0.000 0.317 201 R C 0.373 176.666 176.300 -0.013 0.000 0.968 201 R CA -0.277 55.817 56.100 -0.010 0.000 0.849 201 R CB 0.980 31.277 30.300 -0.005 0.000 1.128 201 R HN 0.479 nan 8.270 nan 0.000 0.448 202 I N 1.026 121.587 120.570 -0.016 0.000 3.039 202 I HA 0.327 4.497 4.170 0.000 0.000 0.270 202 I C 1.063 177.174 176.117 -0.010 0.000 1.150 202 I CA 1.221 62.511 61.300 -0.017 0.000 1.448 202 I CB -1.082 36.903 38.000 -0.025 0.000 1.197 202 I HN 0.790 nan 8.210 nan 0.000 0.450 207 V N 2.470 122.373 119.914 -0.018 0.000 2.525 207 V HA 0.399 4.519 4.120 0.000 0.000 0.299 207 V C -0.783 175.297 176.094 -0.022 0.000 1.034 207 V CA -0.441 61.843 62.300 -0.026 0.000 0.863 207 V CB 1.933 33.731 31.823 -0.042 0.000 0.999 207 V HN 0.956 nan 8.190 nan 0.000 0.423 208 D N 3.562 123.952 120.400 -0.018 0.000 2.338 208 D HA 0.289 4.929 4.640 0.000 0.000 0.255 208 D C -0.465 175.815 176.300 -0.034 0.000 1.237 208 D CA 0.367 54.356 54.000 -0.018 0.000 0.883 208 D CB 1.530 42.326 40.800 -0.007 0.000 1.087 208 D HN 0.384 nan 8.370 nan 0.000 0.485 209 V N 5.124 125.015 119.914 -0.038 0.000 2.384 209 V HA 0.533 4.653 4.120 0.000 0.000 0.287 209 V C -0.678 175.388 176.094 -0.046 0.000 1.020 209 V CA -0.836 61.434 62.300 -0.051 0.000 0.850 209 V CB 1.260 33.047 31.823 -0.060 0.000 0.987 209 V HN 0.431 nan 8.190 nan 0.000 0.436 210 R N 4.447 124.917 120.500 -0.051 0.000 2.229 210 R HA 0.602 4.942 4.340 0.000 0.000 0.328 210 R C -0.683 175.583 176.300 -0.058 0.000 1.009 210 R CA -0.012 56.059 56.100 -0.049 0.000 0.864 210 R CB 1.621 31.894 30.300 -0.046 0.000 1.085 210 R HN 0.807 nan 8.270 nan 0.000 0.453 211 V N 1.631 121.513 119.914 -0.052 0.000 2.435 211 V HA 0.712 4.832 4.120 0.000 0.000 0.290 211 V C -0.851 175.212 176.094 -0.051 0.000 1.030 211 V CA -0.243 62.023 62.300 -0.057 0.000 0.881 211 V CB 2.042 33.835 31.823 -0.051 0.000 0.983 211 V HN 0.687 nan 8.190 nan 0.000 0.445 212 S N 4.435 120.099 115.700 -0.059 0.000 2.502 212 S HA 0.773 5.243 4.470 0.000 0.000 0.304 212 S C -0.007 174.565 174.600 -0.047 0.000 1.097 212 S CA -0.216 57.954 58.200 -0.050 0.000 1.045 212 S CB 1.789 64.957 63.200 -0.053 0.000 1.019 212 S HN 1.262 nan 8.310 nan 0.000 0.481 216 S N -0.687 115.004 115.700 -0.015 0.000 2.565 216 S HA 0.398 4.868 4.470 0.000 0.000 0.269 216 S C 0.944 175.505 174.600 -0.065 0.000 1.153 216 S CA 0.140 58.326 58.200 -0.023 0.000 0.835 216 S CB 1.423 64.624 63.200 0.003 0.000 1.122 216 S HN 0.633 nan 8.310 nan 0.000 0.462 217 S N 1.179 116.796 115.700 -0.139 0.000 2.462 217 S HA -0.142 4.328 4.470 0.000 0.000 0.243 217 S C 0.562 174.845 174.600 -0.529 0.000 1.003 217 S CA 1.556 59.557 58.200 -0.332 0.000 0.970 217 S CB -0.523 62.418 63.200 -0.431 0.000 0.762 217 S HN 0.833 nan 8.310 nan 0.000 0.510 218 H N -0.049 119.048 119.070 0.045 0.000 3.182 218 H HA 0.543 5.099 4.556 0.000 0.000 0.254 218 H C 0.574 175.912 175.328 0.016 0.000 1.197 218 H CA -0.076 55.994 56.048 0.038 0.000 1.061 218 H CB 1.140 30.939 29.762 0.061 0.000 1.722 218 H HN 0.545 nan 8.280 nan 0.000 0.662 219 G N 0.690 109.534 108.800 0.074 0.000 2.307 219 G HA2 -0.046 3.914 3.960 0.000 0.000 0.348 219 G HA3 -0.046 3.914 3.960 0.000 0.000 0.348 219 G C -1.316 173.592 174.900 0.014 0.000 1.603 219 G CA -1.245 43.878 45.100 0.039 0.000 0.961 219 G HN 0.170 nan 8.290 nan 0.000 0.686 220 E N 1.031 121.233 120.200 0.004 0.000 2.415 220 E HA 0.212 4.562 4.350 0.000 0.000 0.263 220 E C 0.733 177.327 176.600 -0.010 0.000 0.995 220 E CA 0.146 56.543 56.400 -0.004 0.000 0.915 220 E CB 1.062 30.758 29.700 -0.007 0.000 0.951 220 E HN 0.403 nan 8.360 nan 0.000 0.449 221 R N 1.741 122.236 120.500 -0.008 0.000 2.459 221 R HA 0.399 4.739 4.340 0.000 0.000 0.281 221 R C -0.936 175.352 176.300 -0.019 0.000 1.050 221 R CA -0.432 55.662 56.100 -0.011 0.000 1.055 221 R CB 1.026 31.333 30.300 0.012 0.000 1.045 221 R HN 0.288 nan 8.270 nan 0.000 0.495 222 V N 4.067 123.966 119.914 -0.027 0.000 2.760 222 V HA 0.398 4.518 4.120 0.000 0.000 0.309 222 V C -0.244 175.797 176.094 -0.088 0.000 1.077 222 V CA -0.698 61.574 62.300 -0.047 0.000 0.910 222 V CB 1.846 33.647 31.823 -0.037 0.000 1.008 222 V HN 0.662 nan 8.190 nan 0.000 0.424 226 L N 2.937 124.111 121.223 -0.080 0.000 3.642 226 L HA -0.234 4.106 4.340 0.000 0.000 0.613 226 L C -1.051 175.783 176.870 -0.061 0.000 1.064 226 L CA 0.807 55.598 54.840 -0.082 0.000 1.039 226 L CB -0.839 41.150 42.059 -0.116 0.000 1.226 226 L HN 0.201 nan 8.230 nan 0.000 0.764 227 L N 1.314 122.509 121.223 -0.046 0.000 2.330 227 L HA 0.499 4.839 4.340 0.000 0.000 0.271 227 L C 0.426 177.277 176.870 -0.030 0.000 1.013 227 L CA -0.699 54.121 54.840 -0.033 0.000 0.816 227 L CB 1.754 43.799 42.059 -0.024 0.000 1.287 227 L HN 0.262 nan 8.230 nan 0.000 0.435 228 D N 0.600 120.984 120.400 -0.027 0.000 2.341 228 D HA 0.039 4.679 4.640 0.000 0.000 0.245 228 D C 0.572 176.860 176.300 -0.019 0.000 1.106 228 D CA 0.047 54.030 54.000 -0.028 0.000 0.905 228 D CB 1.442 42.223 40.800 -0.032 0.000 1.202 228 D HN 0.311 nan 8.370 nan 0.000 0.426 229 K N 1.888 122.274 120.400 -0.023 0.000 2.296 229 K HA 0.003 4.323 4.320 0.000 0.000 0.200 229 K C 1.347 177.903 176.600 -0.073 0.000 1.048 229 K CA 0.705 56.987 56.287 -0.008 0.000 0.966 229 K CB 0.049 32.548 32.500 -0.001 0.000 0.754 229 K HN 0.403 nan 8.250 nan 0.000 0.466 230 N N -0.573 118.067 118.700 -0.101 0.000 2.336 230 N HA 0.031 4.771 4.740 0.000 0.000 0.177 230 N C 1.318 176.773 175.510 -0.092 0.000 1.018 230 N CA 0.826 53.786 53.050 -0.150 0.000 0.878 230 N CB 0.034 38.440 38.487 -0.134 0.000 0.997 230 N HN 0.171 nan 8.380 nan 0.000 0.433 231 A N -0.768 122.023 122.820 -0.048 0.000 2.131 231 A HA -0.122 4.198 4.320 0.000 0.000 0.220 231 A C 2.109 179.690 177.584 -0.005 0.000 1.158 231 A CA 1.679 53.701 52.037 -0.026 0.000 0.665 231 A CB -1.044 17.945 19.000 -0.018 0.000 0.795 231 A HN 0.365 nan 8.150 nan 0.000 0.460 232 T N -1.374 113.189 114.554 0.016 0.000 3.085 232 T HA 0.022 4.372 4.350 0.000 0.000 0.263 232 T C 1.087 175.863 174.700 0.127 0.000 1.127 232 T CA 0.187 62.328 62.100 0.068 0.000 1.103 232 T CB -0.372 68.559 68.868 0.105 0.000 0.921 232 T HN 0.452 nan 8.240 nan 0.000 0.510 233 R N 1.838 122.383 120.500 0.076 0.000 3.235 233 R HA 0.364 4.704 4.340 0.000 0.000 0.232 233 R C -0.959 175.387 176.300 0.076 0.000 1.475 233 R CA -0.182 55.984 56.100 0.110 0.000 1.405 233 R CB -0.418 29.805 30.300 -0.129 0.000 1.266 233 R HN 0.358 nan 8.270 nan 0.000 0.650 234 L N 2.551 123.830 121.223 0.093 0.000 2.334 234 L HA 0.348 4.688 4.340 0.000 0.000 0.275 234 L C 0.067 176.982 176.870 0.074 0.000 1.036 234 L CA -1.011 53.856 54.840 0.046 0.000 0.807 234 L CB 1.667 43.733 42.059 0.013 0.000 1.231 234 L HN 0.533 nan 8.230 nan 0.000 0.438 235 D N 0.801 121.225 120.400 0.041 0.000 2.387 235 D HA 0.138 4.778 4.640 0.000 0.000 0.251 235 D C 0.781 177.131 176.300 0.083 0.000 1.141 235 D CA -0.716 53.342 54.000 0.097 0.000 0.987 235 D CB 0.917 41.810 40.800 0.155 0.000 1.116 235 D HN 0.227 nan 8.370 nan 0.000 0.491 236 L N 0.496 121.823 121.223 0.174 0.000 2.189 236 L HA -0.175 4.165 4.340 0.000 0.000 0.214 236 L C 1.704 178.649 176.870 0.126 0.000 1.097 236 L CA 1.749 56.706 54.840 0.196 0.000 0.764 236 L CB -1.167 41.069 42.059 0.295 0.000 0.900 236 L HN 0.728 nan 8.230 nan 0.000 0.436 237 H N -3.264 115.819 119.070 0.022 0.000 2.538 237 H HA 0.288 4.845 4.556 0.000 0.000 0.286 237 H C 0.503 175.748 175.328 -0.139 0.000 1.035 237 H CA 0.558 56.498 56.048 -0.180 0.000 1.169 237 H CB 0.122 29.878 29.762 -0.009 0.000 1.417 237 H HN 0.282 nan 8.280 nan 0.000 0.567 238 S N 0.649 116.139 115.700 -0.351 0.000 2.937 238 S HA 0.266 4.736 4.470 0.000 0.000 0.252 238 S C 1.225 175.739 174.600 -0.144 0.000 1.022 238 S CA -0.435 57.578 58.200 -0.312 0.000 1.079 238 S CB 0.271 63.272 63.200 -0.333 0.000 1.035 238 S HN 0.327 nan 8.310 nan 0.000 0.594 239 L N 1.118 122.275 121.223 -0.110 0.000 2.640 239 L HA 0.408 4.748 4.340 0.000 0.000 0.230 239 L C 1.201 178.085 176.870 0.024 0.000 1.123 239 L CA 0.071 54.894 54.840 -0.029 0.000 0.900 239 L CB -0.354 41.699 42.059 -0.011 0.000 1.146 239 L HN 0.426 nan 8.230 nan 0.000 0.484 243 A N 0.463 123.365 122.820 0.137 0.000 1.940 243 A HA -0.083 4.238 4.320 0.000 0.000 0.219 243 A C 2.047 179.761 177.584 0.217 0.000 1.176 243 A CA 2.638 54.783 52.037 0.179 0.000 0.631 243 A CB -1.516 17.565 19.000 0.135 0.000 0.814 243 A HN 1.047 nan 8.150 nan 0.000 0.446 244 H N 0.445 119.560 119.070 0.075 0.000 2.299 244 H HA -0.053 4.504 4.556 0.000 0.000 0.302 244 H C 2.051 177.423 175.328 0.072 0.000 1.078 244 H CA 1.896 57.980 56.048 0.060 0.000 1.323 244 H CB -0.164 29.625 29.762 0.045 0.000 1.381 244 H HN 0.403 nan 8.280 nan 0.000 0.498 245 N N -0.361 118.393 118.700 0.090 0.000 2.104 245 N HA -0.185 4.555 4.740 0.000 0.000 0.190 245 N C 2.045 177.603 175.510 0.079 0.000 1.024 245 N CA 1.299 54.356 53.050 0.012 0.000 0.853 245 N CB -0.671 37.805 38.487 -0.017 0.000 1.008 245 N HN 0.610 nan 8.380 nan 0.000 0.424 246 H N -0.000 119.067 119.070 -0.004 0.000 2.352 246 H HA -0.149 4.407 4.556 0.000 0.000 0.299 246 H C 1.384 176.752 175.328 0.066 0.000 1.097 246 H CA 1.566 57.638 56.048 0.039 0.000 1.311 246 H CB 0.200 29.988 29.762 0.043 0.000 1.377 246 H HN 0.149 nan 8.280 nan 0.000 0.504 247 D N -0.151 120.258 120.400 0.015 0.000 2.097 247 D HA -0.137 4.503 4.640 0.000 0.000 0.197 247 D C 1.895 178.151 176.300 -0.072 0.000 0.984 247 D CA 1.175 55.129 54.000 -0.077 0.000 0.826 247 D CB -0.160 40.634 40.800 -0.010 0.000 0.973 247 D HN 0.287 nan 8.370 nan 0.000 0.460 248 N N -0.624 118.031 118.700 -0.075 0.000 2.244 248 N HA -0.123 4.617 4.740 0.000 0.000 0.183 248 N C 1.475 176.982 175.510 -0.006 0.000 1.016 248 N CA 0.398 53.398 53.050 -0.082 0.000 0.866 248 N CB -0.413 37.976 38.487 -0.163 0.000 0.980 248 N HN 0.259 nan 8.380 nan 0.000 0.430 249 F N 1.866 121.764 119.950 -0.087 0.000 2.234 249 F HA 0.072 4.600 4.527 0.000 0.000 0.296 249 F C 2.235 178.002 175.800 -0.055 0.000 1.089 249 F CA 0.895 58.861 58.000 -0.057 0.000 1.343 249 F CB 0.068 39.047 39.000 -0.035 0.000 1.040 249 F HN -0.141 nan 8.300 nan 0.000 0.498 250 R N -0.122 120.346 120.500 -0.053 0.000 2.115 250 R HA -0.065 4.275 4.340 0.000 0.000 0.230 250 R C 2.224 178.417 176.300 -0.178 0.000 1.111 250 R CA 1.314 57.325 56.100 -0.147 0.000 0.976 250 R CB -0.156 30.051 30.300 -0.156 0.000 0.870 250 R HN 0.279 nan 8.270 nan 0.000 0.445 251 R N -0.198 120.213 120.500 -0.148 0.000 2.153 251 R HA -0.043 4.297 4.340 0.000 0.000 0.218 251 R C 1.982 178.185 176.300 -0.161 0.000 1.072 251 R CA 0.553 56.573 56.100 -0.132 0.000 0.990 251 R CB -0.185 30.055 30.300 -0.099 0.000 0.889 251 R HN 0.093 nan 8.270 nan 0.000 0.452 252 L N 1.489 122.586 121.223 -0.209 0.000 2.044 252 L HA -0.057 4.283 4.340 0.000 0.000 0.205 252 L C 2.132 178.836 176.870 -0.277 0.000 1.075 252 L CA 1.472 56.176 54.840 -0.227 0.000 0.747 252 L CB -0.242 41.680 42.059 -0.228 0.000 0.903 252 L HN 0.142 nan 8.230 nan 0.000 0.435 253 I N -3.800 116.523 120.570 -0.411 0.000 2.916 253 I HA -0.170 4.000 4.170 0.000 0.000 0.267 253 I C 1.757 177.751 176.117 -0.205 0.000 1.263 253 I CA 1.181 62.276 61.300 -0.342 0.000 1.471 253 I CB -0.591 37.144 38.000 -0.442 0.000 1.089 253 I HN 0.104 nan 8.210 nan 0.000 0.468 254 K N 1.165 121.455 120.400 -0.182 0.000 2.444 254 K HA 0.174 4.494 4.320 0.000 0.000 0.193 254 K C 0.424 176.950 176.600 -0.123 0.000 1.024 254 K CA -0.187 56.022 56.287 -0.129 0.000 1.077 254 K CB 0.157 32.589 32.500 -0.113 0.000 0.833 254 K HN 0.281 nan 8.250 nan 0.000 0.517 255 R N 0.789 121.202 120.500 -0.145 0.000 2.641 255 R HA 0.046 4.386 4.340 0.000 0.000 0.269 255 R C -1.778 174.421 176.300 -0.167 0.000 1.074 255 R CA -1.275 54.726 56.100 -0.165 0.000 1.133 255 R CB -0.028 30.163 30.300 -0.182 0.000 1.029 255 R HN -0.070 nan 8.270 nan 0.000 0.488 256 P HA -0.031 nan 4.420 nan 0.000 0.218 256 P C -0.650 176.594 177.300 -0.093 0.000 1.152 256 P CA 1.273 64.275 63.100 -0.163 0.000 0.826 256 P CB 0.199 31.797 31.700 -0.170 0.000 0.790 257 H N -4.485 114.555 119.070 -0.051 0.000 2.990 257 H HA 0.723 5.279 4.556 0.000 0.000 0.336 257 H C -0.102 175.198 175.328 -0.046 0.000 1.306 257 H CA -0.923 55.096 56.048 -0.048 0.000 1.118 257 H CB 0.718 30.438 29.762 -0.071 0.000 1.856 257 H HN 0.236 nan 8.280 nan 0.000 0.538 258 G N -0.308 108.564 108.800 0.120 0.000 2.497 258 G HA2 0.109 4.069 3.960 0.000 0.000 0.686 258 G HA3 0.109 4.069 3.960 0.000 0.000 0.686 258 G C -1.335 173.574 174.900 0.014 0.000 1.288 258 G CA -0.593 44.533 45.100 0.043 0.000 0.899 258 G HN 0.766 nan 8.290 nan 0.000 0.608 259 I N 0.072 120.640 120.570 -0.003 0.000 2.353 259 I HA 0.563 4.733 4.170 0.000 0.000 0.293 259 I C 0.167 176.279 176.117 -0.008 0.000 0.992 259 I CA -0.661 60.635 61.300 -0.006 0.000 1.268 259 I CB 1.415 39.406 38.000 -0.015 0.000 1.387 259 I HN 0.363 nan 8.210 nan 0.000 0.478 260 I N 6.657 127.227 120.570 0.000 0.000 2.389 260 I HA 0.381 4.551 4.170 0.000 0.000 0.288 260 I C -0.385 175.760 176.117 0.046 0.000 0.999 260 I CA -0.350 60.965 61.300 0.024 0.000 1.129 260 I CB 1.907 39.914 38.000 0.010 0.000 1.288 260 I HN 0.355 nan 8.210 nan 0.000 0.444 261 L N 6.827 128.082 121.223 0.053 0.000 2.307 261 L HA 0.553 4.893 4.340 0.000 0.000 0.284 261 L C -0.644 176.268 176.870 0.071 0.000 1.023 261 L CA -0.940 53.925 54.840 0.041 0.000 0.810 261 L CB 1.962 44.027 42.059 0.009 0.000 1.231 261 L HN 0.265 nan 8.230 nan 0.000 0.423 262 V N 2.266 122.218 119.914 0.064 0.000 2.370 262 V HA 0.473 4.593 4.120 0.000 0.000 0.279 262 V C 0.361 176.470 176.094 0.025 0.000 1.029 262 V CA -0.337 61.996 62.300 0.056 0.000 0.870 262 V CB 1.574 33.437 31.823 0.066 0.000 0.984 262 V HN 0.904 nan 8.190 nan 0.000 0.451 263 T N 1.526 116.091 114.554 0.018 0.000 2.916 263 T HA 0.981 5.331 4.350 0.000 0.000 0.292 263 T C -0.162 174.542 174.700 0.007 0.000 1.064 263 T CA -0.209 61.896 62.100 0.008 0.000 1.011 263 T CB 2.252 71.120 68.868 -0.000 0.000 1.152 263 T HN 1.482 nan 8.240 nan 0.000 0.510 264 G N 0.847 109.656 108.800 0.015 0.000 2.352 264 G HA2 0.470 4.430 3.960 0.000 0.000 0.302 264 G HA3 0.470 4.430 3.960 0.000 0.000 0.302 264 G C -3.500 171.419 174.900 0.032 0.000 1.370 264 G CA -0.745 44.360 45.100 0.008 0.000 0.918 264 G HN 0.747 nan 8.290 nan 0.000 0.610 265 P HA 0.364 nan 4.420 nan 0.000 0.277 265 P C 0.327 177.621 177.300 -0.009 0.000 1.271 265 P CA -0.003 63.102 63.100 0.007 0.000 0.795 265 P CB 0.419 32.109 31.700 -0.017 0.000 1.101 266 T N 0.334 114.867 114.554 -0.034 0.000 2.934 266 T HA 0.296 4.646 4.350 0.000 0.000 0.306 266 T C 1.329 176.005 174.700 -0.040 0.000 1.042 266 T CA 1.968 64.043 62.100 -0.041 0.000 1.145 266 T CB -0.864 67.963 68.868 -0.067 0.000 0.982 266 T HN 0.823 nan 8.240 nan 0.000 0.544 267 G N 2.634 111.412 108.800 -0.036 0.000 2.159 267 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 267 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 267 G C 1.204 176.078 174.900 -0.043 0.000 0.977 267 G CA 0.433 45.509 45.100 -0.041 0.000 0.652 267 G HN 0.687 nan 8.290 nan 0.000 0.531 268 S N -0.376 115.302 115.700 -0.038 0.000 2.481 268 S HA 0.341 4.811 4.470 0.000 0.000 0.231 268 S C 2.119 176.692 174.600 -0.046 0.000 0.996 268 S CA 1.564 59.736 58.200 -0.046 0.000 0.942 268 S CB -0.147 63.031 63.200 -0.035 0.000 0.768 268 S HN 2.255 nan 8.310 nan 0.000 0.520 269 G N 1.504 110.285 108.800 -0.032 0.000 2.142 269 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 269 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 269 G C 0.618 175.512 174.900 -0.009 0.000 1.015 269 G CA 0.398 45.484 45.100 -0.024 0.000 0.716 269 G HN 0.469 nan 8.290 nan 0.000 0.508 270 K N 0.071 120.469 120.400 -0.004 0.000 2.148 270 K HA 0.040 4.360 4.320 0.000 0.000 0.204 270 K C 2.571 179.190 176.600 0.031 0.000 1.050 270 K CA 1.326 57.622 56.287 0.016 0.000 0.942 270 K CB -0.170 32.340 32.500 0.018 0.000 0.724 270 K HN 0.276 nan 8.250 nan 0.000 0.446 271 S N 0.248 115.948 115.700 0.001 0.000 2.387 271 S HA -0.092 4.378 4.470 0.000 0.000 0.226 271 S C 1.899 176.489 174.600 -0.016 0.000 1.026 271 S CA 1.315 59.506 58.200 -0.015 0.000 0.972 271 S CB -0.149 62.978 63.200 -0.120 0.000 0.814 271 S HN 0.282 nan 8.310 nan 0.000 0.477 272 T N 0.806 115.342 114.554 -0.030 0.000 2.777 272 T HA -0.103 4.247 4.350 0.000 0.000 0.266 272 T C 2.158 176.915 174.700 0.095 0.000 1.040 272 T CA 1.865 63.971 62.100 0.010 0.000 1.141 272 T CB -0.648 68.225 68.868 0.008 0.000 0.868 272 T HN 0.692 nan 8.240 nan 0.000 0.444 273 T N 1.238 115.839 114.554 0.078 0.000 2.951 273 T HA 0.080 4.430 4.350 0.000 0.000 0.268 273 T C 2.031 176.832 174.700 0.169 0.000 1.073 273 T CA 0.534 62.688 62.100 0.089 0.000 1.134 273 T CB -0.503 68.362 68.868 -0.005 0.000 0.884 273 T HN 0.272 nan 8.240 nan 0.000 0.479 274 L N -0.774 120.557 121.223 0.181 0.000 1.970 274 L HA -0.069 4.272 4.340 0.000 0.000 0.212 274 L C 2.650 179.649 176.870 0.215 0.000 1.071 274 L CA 1.905 56.868 54.840 0.204 0.000 0.751 274 L CB -0.815 41.360 42.059 0.194 0.000 0.889 274 L HN 0.225 nan 8.230 nan 0.000 0.432 275 Y N 0.061 120.385 120.300 0.040 0.000 2.151 275 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 275 Y C 2.625 178.580 175.900 0.091 0.000 1.166 275 Y CA 1.211 59.337 58.100 0.044 0.000 1.163 275 Y CB -0.905 37.560 38.460 0.008 0.000 0.974 275 Y HN 0.171 nan 8.280 nan 0.000 0.511 276 A N -0.133 122.841 122.820 0.256 0.000 1.883 276 A HA -0.146 4.174 4.320 0.000 0.000 0.217 276 A C 2.657 180.354 177.584 0.189 0.000 1.186 276 A CA 1.912 54.072 52.037 0.205 0.000 0.624 276 A CB -1.523 17.585 19.000 0.180 0.000 0.822 276 A HN 0.471 nan 8.150 nan 0.000 0.444 277 G N -0.124 108.807 108.800 0.219 0.000 2.446 277 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 277 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 277 G C 1.572 176.515 174.900 0.071 0.000 1.168 277 G CA 1.098 46.308 45.100 0.184 0.000 0.771 277 G HN 0.431 nan 8.290 nan 0.000 0.551 278 L N 0.017 121.264 121.223 0.040 0.000 2.012 278 L HA -0.176 4.164 4.340 0.000 0.000 0.210 278 L C 2.964 179.831 176.870 -0.004 0.000 1.073 278 L CA 1.715 56.540 54.840 -0.024 0.000 0.748 278 L CB -0.491 41.497 42.059 -0.117 0.000 0.891 278 L HN 0.294 nan 8.230 nan 0.000 0.431 279 Q N 0.738 120.558 119.800 0.033 0.000 2.124 279 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 279 Q C 1.904 177.935 176.000 0.052 0.000 0.977 279 Q CA 1.924 57.759 55.803 0.053 0.000 0.850 279 Q CB -0.140 28.658 28.738 0.100 0.000 0.901 279 Q HN 0.421 nan 8.270 nan 0.000 0.429 280 E N -0.567 119.670 120.200 0.062 0.000 2.204 280 E HA -0.101 4.249 4.350 0.000 0.000 0.195 280 E C 1.282 177.889 176.600 0.012 0.000 0.990 280 E CA 1.084 57.513 56.400 0.048 0.000 0.821 280 E CB -0.121 29.617 29.700 0.064 0.000 0.750 280 E HN 0.543 nan 8.360 nan 0.000 0.477 281 L N 0.200 121.422 121.223 -0.001 0.000 2.554 281 L HA 0.152 4.492 4.340 0.000 0.000 0.225 281 L C 0.952 177.815 176.870 -0.012 0.000 1.104 281 L CA -0.175 54.654 54.840 -0.018 0.000 0.866 281 L CB -0.073 41.967 42.059 -0.032 0.000 1.047 281 L HN 0.022 nan 8.230 nan 0.000 0.468 282 N N 0.971 119.669 118.700 -0.003 0.000 3.027 282 N HA -0.033 4.707 4.740 0.000 0.000 0.309 282 N C -0.180 175.330 175.510 -0.000 0.000 1.222 282 N CA 0.173 53.221 53.050 -0.004 0.000 1.187 282 N CB 0.021 38.509 38.487 0.001 0.000 1.458 282 N HN 0.033 nan 8.380 nan 0.000 0.535 283 S N -0.316 115.381 115.700 -0.004 0.000 2.722 283 S HA 0.354 4.824 4.470 0.000 0.000 0.292 283 S C 1.231 175.829 174.600 -0.004 0.000 1.135 283 S CA -0.412 57.786 58.200 -0.003 0.000 1.003 283 S CB 0.892 64.088 63.200 -0.006 0.000 1.067 283 S HN 0.464 nan 8.310 nan 0.000 0.546 284 S N 0.597 116.296 115.700 -0.002 0.000 2.558 284 S HA 0.011 4.481 4.470 0.000 0.000 0.217 284 S C 1.366 175.965 174.600 -0.002 0.000 0.975 284 S CA 0.715 58.914 58.200 -0.001 0.000 0.912 284 S CB -0.396 62.803 63.200 -0.000 0.000 0.776 284 S HN 0.823 nan 8.310 nan 0.000 0.526 285 E N 1.218 121.416 120.200 -0.003 0.000 2.358 285 E HA -0.005 4.345 4.350 0.000 0.000 0.195 285 E C 0.576 177.175 176.600 -0.002 0.000 1.010 285 E CA 0.068 56.466 56.400 -0.003 0.000 0.856 285 E CB 0.083 29.780 29.700 -0.006 0.000 0.795 285 E HN 0.494 nan 8.360 nan 0.000 0.504 286 R N 0.838 121.336 120.500 -0.004 0.000 2.604 286 R HA 0.319 4.659 4.340 0.000 0.000 0.287 286 R C -0.376 175.924 176.300 -0.001 0.000 0.970 286 R CA -0.476 55.623 56.100 -0.002 0.000 0.946 286 R CB 1.214 31.509 30.300 -0.008 0.000 1.127 286 R HN 0.076 nan 8.270 nan 0.000 0.473 287 N N 3.302 122.004 118.700 0.004 0.000 2.558 287 N HA 0.240 4.980 4.740 0.000 0.000 0.242 287 N C -1.163 174.344 175.510 -0.005 0.000 0.979 287 N CA -0.334 52.716 53.050 0.001 0.000 0.931 287 N CB 0.673 39.164 38.487 0.006 0.000 1.122 287 N HN 0.394 nan 8.380 nan 0.000 0.508 288 I N 4.574 125.135 120.570 -0.015 0.000 2.330 288 I HA 0.330 4.500 4.170 0.000 0.000 0.289 288 I C -0.234 175.863 176.117 -0.034 0.000 1.001 288 I CA -0.473 60.811 61.300 -0.026 0.000 1.193 288 I CB 1.363 39.343 38.000 -0.035 0.000 1.345 288 I HN 0.312 nan 8.210 nan 0.000 0.461 289 L N 5.145 126.346 121.223 -0.036 0.000 2.322 289 L HA 0.712 5.052 4.340 0.000 0.000 0.269 289 L C -0.127 176.721 176.870 -0.036 0.000 1.012 289 L CA -0.550 54.268 54.840 -0.037 0.000 0.815 289 L CB 2.301 44.338 42.059 -0.037 0.000 1.295 289 L HN 0.451 nan 8.230 nan 0.000 0.438 290 T N 0.922 115.459 114.554 -0.029 0.000 2.909 290 T HA 0.518 4.868 4.350 0.000 0.000 0.299 290 T C -1.493 173.215 174.700 0.013 0.000 1.073 290 T CA -0.337 61.755 62.100 -0.015 0.000 0.999 290 T CB 2.557 71.397 68.868 -0.046 0.000 1.098 290 T HN 0.291 nan 8.240 nan 0.000 0.477 291 V N 3.220 123.173 119.914 0.065 0.000 2.638 291 V HA 0.721 4.841 4.120 0.000 0.000 0.306 291 V C -1.152 175.041 176.094 0.164 0.000 1.052 291 V CA -0.315 62.028 62.300 0.072 0.000 0.885 291 V CB 1.776 33.647 31.823 0.080 0.000 0.999 291 V HN 0.962 nan 8.190 nan 0.000 0.424 292 E N 3.585 123.792 120.200 0.013 0.000 2.429 292 E HA 0.543 4.893 4.350 0.000 0.000 0.276 292 E C -1.868 174.661 176.600 -0.117 0.000 0.953 292 E CA -0.704 55.737 56.400 0.068 0.000 0.787 292 E CB 2.606 32.358 29.700 0.086 0.000 1.307 292 E HN 0.686 nan 8.360 nan 0.000 0.458 293 D N 1.849 122.253 120.400 0.006 0.000 2.527 293 D HA 0.261 4.901 4.640 0.000 0.000 0.242 293 D C -2.533 173.783 176.300 0.026 0.000 1.285 293 D CA -1.159 52.809 54.000 -0.054 0.000 0.886 293 D CB 0.734 41.464 40.800 -0.116 0.000 1.402 293 D HN 0.124 nan 8.370 nan 0.000 0.528 294 P HA 0.523 nan 4.420 nan 0.000 0.310 294 P C 0.026 177.326 177.300 -0.001 0.000 1.309 294 P CA -0.726 62.361 63.100 -0.020 0.000 0.769 294 P CB 0.961 32.650 31.700 -0.019 0.000 1.327 295 I N 0.965 121.538 120.570 0.005 0.000 2.588 295 I HA -0.017 4.153 4.170 0.000 0.000 0.283 295 I C 1.757 177.867 176.117 -0.011 0.000 1.119 295 I CA 0.099 61.420 61.300 0.035 0.000 1.419 295 I CB 0.392 38.422 38.000 0.050 0.000 1.394 295 I HN 0.310 nan 8.210 nan 0.000 0.562 296 E N 5.558 125.691 120.200 -0.112 0.000 2.042 296 E HA 0.023 4.373 4.350 0.000 0.000 0.189 296 E C -0.173 176.279 176.600 -0.246 0.000 0.974 296 E CA 1.245 57.434 56.400 -0.352 0.000 0.806 296 E CB 0.203 29.398 29.700 -0.841 0.000 0.769 296 E HN 0.571 nan 8.360 nan 0.000 0.451 297 F N -0.552 119.458 119.950 0.101 0.000 2.869 297 F HA 0.456 4.983 4.527 0.000 0.000 0.325 297 F C -0.632 175.286 175.800 0.198 0.000 1.184 297 F CA -1.658 56.420 58.000 0.129 0.000 0.951 297 F CB 0.461 39.509 39.000 0.080 0.000 1.421 297 F HN -0.376 nan 8.300 nan 0.000 0.501 298 D N 0.374 121.003 120.400 0.382 0.000 2.308 298 D HA 0.438 5.078 4.640 0.000 0.000 0.251 298 D C 0.491 176.949 176.300 0.263 0.000 1.127 298 D CA 0.007 54.148 54.000 0.235 0.000 0.876 298 D CB 1.006 41.891 40.800 0.142 0.000 1.176 298 D HN 0.548 nan 8.370 nan 0.000 0.446 299 I N 1.318 121.986 120.570 0.164 0.000 2.512 299 I HA 0.110 4.280 4.170 0.000 0.000 0.247 299 I C -0.059 176.105 176.117 0.080 0.000 1.094 299 I CA 0.179 61.557 61.300 0.132 0.000 1.427 299 I CB -0.015 38.002 38.000 0.028 0.000 1.149 299 I HN 0.500 nan 8.210 nan 0.000 0.438 300 D N -0.171 120.257 120.400 0.047 0.000 4.313 300 D HA 0.023 4.663 4.640 0.000 0.000 0.220 300 D C 0.211 176.522 176.300 0.019 0.000 1.433 300 D CA 0.800 54.820 54.000 0.033 0.000 0.991 300 D CB -0.893 39.931 40.800 0.039 0.000 0.428 300 D HN 0.600 nan 8.370 nan 0.000 0.189 301 G N 2.343 111.149 108.800 0.009 0.000 2.278 301 G HA2 -0.182 3.778 3.960 0.000 0.000 0.210 301 G HA3 -0.182 3.778 3.960 0.000 0.000 0.210 301 G C 0.352 175.247 174.900 -0.008 0.000 1.000 301 G CA -0.035 45.066 45.100 0.002 0.000 0.635 301 G HN 0.696 nan 8.290 nan 0.000 0.495 302 I N 2.192 122.753 120.570 -0.015 0.000 2.389 302 I HA 0.524 4.694 4.170 0.000 0.000 0.288 302 I C 0.964 177.064 176.117 -0.028 0.000 0.999 302 I CA -0.661 60.620 61.300 -0.033 0.000 1.129 302 I CB 1.846 39.808 38.000 -0.065 0.000 1.288 302 I HN 0.143 nan 8.210 nan 0.000 0.444 303 G N 6.014 114.798 108.800 -0.026 0.000 2.367 303 G HA2 0.270 4.230 3.960 0.000 0.000 0.280 303 G HA3 0.270 4.230 3.960 0.000 0.000 0.280 303 G C -0.380 174.505 174.900 -0.026 0.000 1.175 303 G CA -0.187 44.901 45.100 -0.020 0.000 1.001 303 G HN 0.624 nan 8.290 nan 0.000 0.437 304 Q N 1.280 121.069 119.800 -0.018 0.000 2.312 304 Q HA 0.510 4.850 4.340 0.000 0.000 0.263 304 Q C -0.675 175.318 176.000 -0.012 0.000 0.995 304 Q CA -0.463 55.330 55.803 -0.016 0.000 0.853 304 Q CB 2.404 31.139 28.738 -0.006 0.000 1.300 304 Q HN 0.435 nan 8.270 nan 0.000 0.448 305 T N 2.196 116.740 114.554 -0.017 0.000 2.841 305 T HA 0.251 4.601 4.350 0.000 0.000 0.285 305 T C -0.903 173.765 174.700 -0.053 0.000 0.991 305 T CA -0.581 61.500 62.100 -0.031 0.000 0.966 305 T CB 1.539 70.387 68.868 -0.034 0.000 0.962 305 T HN 0.434 nan 8.240 nan 0.000 0.438 306 Q N 2.100 121.863 119.800 -0.061 0.000 2.259 306 Q HA 0.554 4.894 4.340 0.000 0.000 0.249 306 Q C 0.106 176.018 176.000 -0.146 0.000 0.914 306 Q CA -0.762 54.985 55.803 -0.093 0.000 0.904 306 Q CB 1.184 29.885 28.738 -0.062 0.000 1.213 306 Q HN 0.671 nan 8.270 nan 0.000 0.428 307 V N 1.999 121.770 119.914 -0.238 0.000 2.555 307 V HA 0.358 4.478 4.120 0.000 0.000 0.286 307 V C -0.707 175.291 176.094 -0.161 0.000 1.044 307 V CA -0.384 61.753 62.300 -0.271 0.000 1.026 307 V CB 1.195 32.723 31.823 -0.492 0.000 0.981 307 V HN 0.791 nan 8.190 nan 0.000 0.480 308 N N 5.254 123.883 118.700 -0.118 0.000 2.573 308 N HA 0.560 5.300 4.740 0.000 0.000 0.262 308 N C -1.962 173.511 175.510 -0.061 0.000 1.029 308 N CA -2.011 50.994 53.050 -0.076 0.000 0.882 308 N CB 2.036 40.488 38.487 -0.058 0.000 1.204 308 N HN 0.411 nan 8.380 nan 0.000 0.519 309 P HA -0.063 nan 4.420 nan 0.000 0.221 309 P C 0.913 178.197 177.300 -0.026 0.000 1.145 309 P CA 0.884 63.962 63.100 -0.036 0.000 0.795 309 P CB 0.322 32.005 31.700 -0.028 0.000 0.775 310 R N -0.304 120.180 120.500 -0.027 0.000 2.328 310 R HA -0.002 4.338 4.340 0.000 0.000 0.207 310 R C 0.676 176.965 176.300 -0.019 0.000 1.056 310 R CA 0.985 57.073 56.100 -0.020 0.000 1.016 310 R CB -0.092 30.196 30.300 -0.020 0.000 0.872 310 R HN 0.193 nan 8.270 nan 0.000 0.471 311 V N -3.337 116.564 119.914 -0.022 0.000 3.265 311 V HA 0.195 4.315 4.120 0.000 0.000 0.346 311 V C -0.373 175.709 176.094 -0.019 0.000 1.447 311 V CA -0.582 61.706 62.300 -0.019 0.000 1.179 311 V CB -0.085 31.726 31.823 -0.021 0.000 1.103 311 V HN 0.136 nan 8.190 nan 0.000 0.530 315 F N 1.287 121.234 119.950 -0.006 0.000 2.115 315 F HA -0.012 4.515 4.527 0.000 0.000 0.300 315 F C 3.014 178.807 175.800 -0.012 0.000 1.092 315 F CA 2.624 60.619 58.000 -0.008 0.000 1.245 315 F CB -0.963 38.034 39.000 -0.006 0.000 0.995 315 F HN 0.882 nan 8.300 nan 0.000 0.481 316 A N -0.620 122.312 122.820 0.187 0.000 1.873 316 A HA -0.195 4.125 4.320 0.000 0.000 0.215 316 A C 2.310 179.928 177.584 0.057 0.000 1.186 316 A CA 1.745 53.840 52.037 0.097 0.000 0.616 316 A CB -0.739 18.302 19.000 0.068 0.000 0.823 316 A HN 0.313 nan 8.150 nan 0.000 0.442 317 R N -0.794 119.729 120.500 0.038 0.000 2.073 317 R HA -0.094 4.246 4.340 0.000 0.000 0.234 317 R C 2.306 178.610 176.300 0.007 0.000 1.134 317 R CA 1.534 57.642 56.100 0.014 0.000 0.952 317 R CB -0.662 29.639 30.300 0.001 0.000 0.850 317 R HN 0.490 nan 8.270 nan 0.000 0.433 318 G N 0.800 109.603 108.800 0.005 0.000 2.418 318 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 318 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 318 G C 1.252 176.158 174.900 0.010 0.000 1.158 318 G CA 0.670 45.766 45.100 -0.006 0.000 0.771 318 G HN 0.299 nan 8.290 nan 0.000 0.545 319 L N 0.410 121.657 121.223 0.041 0.000 2.093 319 L HA 0.157 4.497 4.340 0.000 0.000 0.208 319 L C 2.701 179.566 176.870 -0.007 0.000 1.085 319 L CA 1.633 56.489 54.840 0.028 0.000 0.755 319 L CB -0.563 41.531 42.059 0.058 0.000 0.904 319 L HN 0.144 nan 8.230 nan 0.000 0.435 320 R N -0.760 119.741 120.500 0.001 0.000 2.083 320 R HA -0.160 4.180 4.340 0.000 0.000 0.237 320 R C 2.232 178.520 176.300 -0.020 0.000 1.137 320 R CA 1.483 57.578 56.100 -0.009 0.000 0.951 320 R CB -0.465 29.835 30.300 0.001 0.000 0.851 320 R HN 0.553 nan 8.270 nan 0.000 0.434 321 A N 1.245 124.055 122.820 -0.017 0.000 1.877 321 A HA -0.165 4.155 4.320 0.000 0.000 0.216 321 A C 2.001 179.565 177.584 -0.034 0.000 1.186 321 A CA 1.214 53.238 52.037 -0.021 0.000 0.620 321 A CB -0.501 18.488 19.000 -0.018 0.000 0.822 321 A HN 0.190 nan 8.150 nan 0.000 0.443 322 I N 0.298 120.844 120.570 -0.040 0.000 2.143 322 I HA -0.305 3.865 4.170 0.000 0.000 0.245 322 I C 2.409 178.468 176.117 -0.096 0.000 1.068 322 I CA 1.615 62.879 61.300 -0.061 0.000 1.326 322 I CB -1.494 36.468 38.000 -0.063 0.000 1.028 322 I HN 0.331 nan 8.210 nan 0.000 0.412 323 L N -0.380 120.774 121.223 -0.115 0.000 2.201 323 L HA -0.137 4.203 4.340 0.000 0.000 0.212 323 L C 2.420 179.249 176.870 -0.069 0.000 1.105 323 L CA 0.913 55.658 54.840 -0.160 0.000 0.775 323 L CB -0.590 41.384 42.059 -0.141 0.000 0.913 323 L HN 0.176 nan 8.230 nan 0.000 0.440 324 R N -0.155 120.322 120.500 -0.039 0.000 2.307 324 R HA -0.024 4.316 4.340 0.000 0.000 0.199 324 R C 1.249 177.541 176.300 -0.014 0.000 1.000 324 R CA 0.324 56.414 56.100 -0.015 0.000 1.023 324 R CB 0.093 30.387 30.300 -0.010 0.000 0.908 324 R HN 0.401 nan 8.270 nan 0.000 0.473 325 Q N 0.564 120.348 119.800 -0.026 0.000 2.246 325 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 325 Q C -0.564 175.430 176.000 -0.009 0.000 0.883 325 Q CA 0.151 55.943 55.803 -0.018 0.000 0.952 325 Q CB 0.412 29.136 28.738 -0.024 0.000 1.078 325 Q HN 0.167 nan 8.270 nan 0.000 0.493 326 D N 0.817 121.218 120.400 0.002 0.000 2.718 326 D HA -0.098 4.542 4.640 0.000 0.000 0.242 326 D C -2.569 173.757 176.300 0.043 0.000 1.123 326 D CA 0.117 54.140 54.000 0.039 0.000 0.690 326 D CB -0.188 40.631 40.800 0.030 0.000 1.059 326 D HN 0.195 nan 8.370 nan 0.000 0.429 327 P HA 0.344 nan 4.420 nan 0.000 0.284 327 P C 0.015 177.389 177.300 0.123 0.000 1.258 327 P CA -0.333 62.782 63.100 0.025 0.000 0.824 327 P CB 1.140 32.806 31.700 -0.057 0.000 1.038 328 D N -0.200 120.249 120.400 0.081 0.000 2.216 328 D HA 0.051 4.691 4.640 0.000 0.000 0.208 328 D C 0.060 176.415 176.300 0.091 0.000 0.960 328 D CA 1.100 55.156 54.000 0.094 0.000 0.861 328 D CB 0.214 41.039 40.800 0.043 0.000 0.985 328 D HN 0.070 nan 8.370 nan 0.000 0.493 329 V N 0.876 120.816 119.914 0.043 0.000 2.709 329 V HA 0.543 4.663 4.120 0.000 0.000 0.308 329 V C -0.382 175.709 176.094 -0.004 0.000 1.062 329 V CA -0.904 61.409 62.300 0.022 0.000 0.901 329 V CB 2.252 34.072 31.823 -0.005 0.000 1.003 329 V HN -0.070 nan 8.190 nan 0.000 0.425 333 G N 2.802 111.705 108.800 0.171 0.000 2.503 333 G HA2 -0.040 3.920 3.960 0.000 0.000 0.221 333 G HA3 -0.040 3.920 3.960 0.000 0.000 0.221 333 G C 0.315 175.166 174.900 -0.082 0.000 1.131 333 G CA 1.830 47.022 45.100 0.154 0.000 0.756 333 G HN 1.049 nan 8.290 nan 0.000 0.572 334 E N -1.991 117.941 120.200 -0.447 0.000 2.403 334 E HA 0.404 4.754 4.350 0.000 0.000 0.280 334 E C -1.739 174.546 176.600 -0.525 0.000 1.101 334 E CA -0.945 55.234 56.400 -0.367 0.000 0.856 334 E CB 0.439 30.018 29.700 -0.202 0.000 1.303 334 E HN 0.024 nan 8.360 nan 0.000 0.441 335 I N 1.944 122.327 120.570 -0.310 0.000 2.337 335 I HA 0.309 4.479 4.170 0.000 0.000 0.285 335 I C 1.012 177.007 176.117 -0.204 0.000 1.041 335 I CA -0.386 60.759 61.300 -0.258 0.000 1.199 335 I CB 0.662 38.556 38.000 -0.175 0.000 1.370 335 I HN 0.452 nan 8.210 nan 0.000 0.470 336 R N 2.821 123.215 120.500 -0.176 0.000 2.167 336 R HA 0.123 4.464 4.340 0.000 0.000 0.201 336 R C -0.422 175.845 176.300 -0.056 0.000 1.024 336 R CA 0.322 56.365 56.100 -0.094 0.000 1.053 336 R CB 0.204 30.482 30.300 -0.036 0.000 0.987 336 R HN 0.646 nan 8.270 nan 0.000 0.493 337 D N -0.732 119.639 120.400 -0.048 0.000 2.490 337 D HA 0.085 4.725 4.640 0.000 0.000 0.232 337 D C 0.603 176.885 176.300 -0.030 0.000 1.053 337 D CA -0.788 53.198 54.000 -0.023 0.000 0.914 337 D CB 1.079 41.881 40.800 0.003 0.000 1.431 337 D HN -0.238 nan 8.370 nan 0.000 0.483 338 L N 0.474 121.685 121.223 -0.019 0.000 2.034 338 L HA -0.228 4.112 4.340 0.000 0.000 0.217 338 L C 1.905 178.767 176.870 -0.014 0.000 1.077 338 L CA 2.213 57.043 54.840 -0.017 0.000 0.769 338 L CB -0.784 41.270 42.059 -0.008 0.000 0.890 338 L HN 0.805 nan 8.230 nan 0.000 0.435 339 E N -1.504 118.693 120.200 -0.004 0.000 2.031 339 E HA -0.227 4.124 4.350 0.000 0.000 0.193 339 E C 1.883 178.483 176.600 0.000 0.000 0.994 339 E CA 1.916 58.318 56.400 0.003 0.000 0.800 339 E CB -0.157 29.551 29.700 0.014 0.000 0.752 339 E HN 0.603 nan 8.360 nan 0.000 0.447 340 T N 0.525 115.077 114.554 -0.004 0.000 2.833 340 T HA -0.108 4.242 4.350 0.000 0.000 0.269 340 T C 1.766 176.443 174.700 -0.039 0.000 1.054 340 T CA 1.068 63.158 62.100 -0.016 0.000 1.135 340 T CB -0.208 68.633 68.868 -0.045 0.000 0.869 340 T HN 0.329 nan 8.240 nan 0.000 0.466 341 A N 1.232 124.026 122.820 -0.044 0.000 1.929 341 A HA -0.102 4.218 4.320 0.000 0.000 0.216 341 A C 2.302 179.868 177.584 -0.030 0.000 1.176 341 A CA 1.227 53.237 52.037 -0.046 0.000 0.628 341 A CB -0.530 18.441 19.000 -0.048 0.000 0.816 341 A HN 0.490 nan 8.150 nan 0.000 0.444 342 Q N -0.471 119.317 119.800 -0.019 0.000 2.050 342 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 342 Q C 2.017 178.013 176.000 -0.007 0.000 0.980 342 Q CA 1.725 57.521 55.803 -0.011 0.000 0.840 342 Q CB -0.338 28.397 28.738 -0.005 0.000 0.898 342 Q HN 0.747 nan 8.270 nan 0.000 0.424 343 I N 0.604 121.172 120.570 -0.004 0.000 2.179 343 I HA -0.298 3.872 4.170 0.000 0.000 0.242 343 I C 2.467 178.583 176.117 -0.002 0.000 1.088 343 I CA 1.033 62.334 61.300 0.000 0.000 1.357 343 I CB -0.545 37.457 38.000 0.004 0.000 1.051 343 I HN 0.162 nan 8.210 nan 0.000 0.409 344 A N 0.670 123.483 122.820 -0.011 0.000 1.884 344 A HA -0.219 4.102 4.320 0.000 0.000 0.219 344 A C 2.448 180.028 177.584 -0.006 0.000 1.197 344 A CA 2.523 54.551 52.037 -0.014 0.000 0.637 344 A CB -1.234 17.746 19.000 -0.033 0.000 0.827 344 A HN 0.263 nan 8.150 nan 0.000 0.450 345 V N -0.069 119.836 119.914 -0.015 0.000 2.343 345 V HA -0.263 3.857 4.120 0.000 0.000 0.247 345 V C 2.699 178.788 176.094 -0.009 0.000 1.051 345 V CA 2.007 64.295 62.300 -0.021 0.000 1.036 345 V CB -0.841 30.961 31.823 -0.036 0.000 0.654 345 V HN 0.560 nan 8.190 nan 0.000 0.451 346 Q N 0.002 119.803 119.800 0.002 0.000 2.124 346 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 346 Q C 2.480 178.510 176.000 0.050 0.000 0.977 346 Q CA 1.847 57.659 55.803 0.014 0.000 0.850 346 Q CB -0.625 28.122 28.738 0.016 0.000 0.901 346 Q HN 0.654 nan 8.270 nan 0.000 0.429 347 A N 1.169 124.033 122.820 0.074 0.000 1.902 347 A HA -0.189 4.131 4.320 0.000 0.000 0.217 347 A C 2.362 180.080 177.584 0.222 0.000 1.181 347 A CA 2.148 54.298 52.037 0.188 0.000 0.623 347 A CB -0.621 18.421 19.000 0.070 0.000 0.818 347 A HN 0.453 nan 8.150 nan 0.000 0.443 348 S N -0.501 115.255 115.700 0.094 0.000 2.428 348 S HA 0.022 4.492 4.470 0.000 0.000 0.230 348 S C 1.713 176.317 174.600 0.007 0.000 1.014 348 S CA 1.133 59.371 58.200 0.065 0.000 0.957 348 S CB -0.472 62.746 63.200 0.031 0.000 0.784 348 S HN 0.439 nan 8.310 nan 0.000 0.499 349 L N 1.628 122.838 121.223 -0.022 0.000 2.554 349 L HA 0.114 4.454 4.340 0.000 0.000 0.226 349 L C 1.678 178.468 176.870 -0.133 0.000 1.137 349 L CA 1.097 55.890 54.840 -0.078 0.000 0.863 349 L CB -0.383 41.639 42.059 -0.063 0.000 0.985 349 L HN 0.543 nan 8.230 nan 0.000 0.451 350 T N -4.089 110.390 114.554 -0.124 0.000 3.176 350 T HA 0.405 4.755 4.350 0.000 0.000 0.263 350 T C 1.141 175.582 174.700 -0.433 0.000 1.021 350 T CA 0.295 62.275 62.100 -0.201 0.000 0.905 350 T CB 0.799 69.623 68.868 -0.072 0.000 1.057 350 T HN 0.325 nan 8.240 nan 0.000 0.558 351 G N 1.134 109.666 108.800 -0.447 0.000 2.154 351 G HA2 -0.144 3.816 3.960 0.000 0.000 0.186 351 G HA3 -0.144 3.816 3.960 0.000 0.000 0.186 351 G C -0.318 174.366 174.900 -0.361 0.000 1.000 351 G CA -0.578 44.262 45.100 -0.433 0.000 0.664 351 G HN 0.736 nan 8.290 nan 0.000 0.513 352 H N -1.056 118.033 119.070 0.032 0.000 2.533 352 H HA 0.683 5.239 4.556 0.000 0.000 0.343 352 H C 0.015 175.376 175.328 0.054 0.000 1.160 352 H CA -0.839 55.231 56.048 0.036 0.000 1.218 352 H CB 2.104 31.871 29.762 0.008 0.000 1.566 352 H HN 0.239 nan 8.280 nan 0.000 0.522 353 L N 2.899 124.209 121.223 0.145 0.000 2.265 353 L HA 0.386 4.726 4.340 0.000 0.000 0.288 353 L C -1.007 175.896 176.870 0.055 0.000 1.058 353 L CA -0.212 54.668 54.840 0.066 0.000 0.809 353 L CB 0.261 42.325 42.059 0.009 0.000 1.179 353 L HN 0.424 nan 8.230 nan 0.000 0.429 357 T N 0.284 114.810 114.554 -0.046 0.000 2.903 357 T HA 0.835 5.185 4.350 0.000 0.000 0.299 357 T C -1.255 173.396 174.700 -0.081 0.000 1.093 357 T CA -0.702 61.376 62.100 -0.037 0.000 1.002 357 T CB 1.103 69.962 68.868 -0.014 0.000 1.127 357 T HN 0.527 nan 8.240 nan 0.000 0.488 358 L N 1.547 122.722 121.223 -0.079 0.000 2.327 358 L HA 0.543 4.883 4.340 0.000 0.000 0.258 358 L C 0.663 177.473 176.870 -0.100 0.000 1.024 358 L CA -1.321 53.424 54.840 -0.158 0.000 0.825 358 L CB 2.167 44.127 42.059 -0.165 0.000 1.386 358 L HN 0.959 nan 8.230 nan 0.000 0.417 359 H N -1.250 117.803 119.070 -0.029 0.000 2.591 359 H HA 0.180 4.736 4.556 0.000 0.000 0.302 359 H C -0.106 175.209 175.328 -0.021 0.000 1.163 359 H CA -0.313 55.720 56.048 -0.024 0.000 1.049 359 H CB -0.510 29.238 29.762 -0.024 0.000 1.543 359 H HN 0.634 nan 8.280 nan 0.000 0.523 360 T N -1.828 112.733 114.554 0.012 0.000 2.788 360 T HA 0.058 4.408 4.350 0.000 0.000 0.287 360 T C 0.763 175.481 174.700 0.030 0.000 1.007 360 T CA -0.436 61.676 62.100 0.021 0.000 1.005 360 T CB 1.519 70.377 68.868 -0.017 0.000 1.012 360 T HN 0.318 nan 8.240 nan 0.000 0.530 361 N N -0.490 118.223 118.700 0.021 0.000 2.282 361 N HA 0.205 4.945 4.740 0.000 0.000 0.185 361 N C -0.194 175.318 175.510 0.003 0.000 1.099 361 N CA 0.149 53.206 53.050 0.012 0.000 0.878 361 N CB 0.593 39.087 38.487 0.011 0.000 0.993 361 N HN 0.936 nan 8.380 nan 0.000 0.481 362 T N -4.105 110.452 114.554 0.004 0.000 2.903 362 T HA 0.644 4.994 4.350 0.000 0.000 0.299 362 T C 0.971 175.675 174.700 0.007 0.000 1.093 362 T CA -0.578 61.525 62.100 0.004 0.000 1.002 362 T CB 1.697 70.568 68.868 0.006 0.000 1.127 362 T HN -0.089 nan 8.240 nan 0.000 0.488 363 A N 1.572 124.399 122.820 0.012 0.000 1.903 363 A HA -0.096 4.224 4.320 0.000 0.000 0.219 363 A C 2.410 180.004 177.584 0.016 0.000 1.191 363 A CA 2.724 54.771 52.037 0.017 0.000 0.638 363 A CB -1.563 17.453 19.000 0.026 0.000 0.823 363 A HN 1.627 nan 8.150 nan 0.000 0.451 364 V N -1.914 118.010 119.914 0.018 0.000 2.626 364 V HA 0.020 4.140 4.120 0.000 0.000 0.252 364 V C 2.293 178.394 176.094 0.011 0.000 1.067 364 V CA 1.876 64.188 62.300 0.019 0.000 1.081 364 V CB -1.765 30.073 31.823 0.024 0.000 0.686 364 V HN 0.466 nan 8.190 nan 0.000 0.468 365 G N -0.019 108.785 108.800 0.007 0.000 2.501 365 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 365 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 365 G C 1.646 176.540 174.900 -0.008 0.000 1.114 365 G CA 1.131 46.232 45.100 0.001 0.000 0.757 365 G HN 0.883 nan 8.290 nan 0.000 0.559 366 A N 0.236 123.050 122.820 -0.009 0.000 1.877 366 A HA 0.054 4.374 4.320 0.000 0.000 0.216 366 A C 2.599 180.170 177.584 -0.021 0.000 1.186 366 A CA 1.725 53.749 52.037 -0.021 0.000 0.620 366 A CB -0.700 18.291 19.000 -0.015 0.000 0.822 366 A HN 0.236 nan 8.150 nan 0.000 0.443 367 V N 0.033 119.941 119.914 -0.010 0.000 2.255 367 V HA -0.283 3.837 4.120 0.000 0.000 0.247 367 V C 2.803 178.893 176.094 -0.008 0.000 1.051 367 V CA 2.642 64.937 62.300 -0.008 0.000 1.018 367 V CB -1.311 30.514 31.823 0.002 0.000 0.641 367 V HN 0.653 nan 8.190 nan 0.000 0.445 368 T N -0.249 114.303 114.554 -0.004 0.000 2.684 368 T HA -0.292 4.058 4.350 0.000 0.000 0.267 368 T C 2.029 176.722 174.700 -0.011 0.000 1.036 368 T CA 2.025 64.123 62.100 -0.003 0.000 1.148 368 T CB -0.330 68.539 68.868 0.000 0.000 0.863 368 T HN 0.356 nan 8.240 nan 0.000 0.436 369 R N 1.095 121.582 120.500 -0.022 0.000 2.083 369 R HA 0.028 4.368 4.340 0.000 0.000 0.237 369 R C 2.292 178.568 176.300 -0.039 0.000 1.137 369 R CA 1.357 57.435 56.100 -0.036 0.000 0.951 369 R CB -0.952 29.311 30.300 -0.062 0.000 0.851 369 R HN 0.397 nan 8.270 nan 0.000 0.434 370 L N 0.184 121.384 121.223 -0.038 0.000 2.012 370 L HA -0.204 4.136 4.340 0.000 0.000 0.210 370 L C 2.871 179.727 176.870 -0.022 0.000 1.073 370 L CA 1.659 56.477 54.840 -0.036 0.000 0.748 370 L CB -0.592 41.446 42.059 -0.036 0.000 0.891 370 L HN 0.263 nan 8.230 nan 0.000 0.431 371 R N 0.475 120.967 120.500 -0.012 0.000 2.080 371 R HA -0.121 4.219 4.340 0.000 0.000 0.236 371 R C 0.500 176.799 176.300 -0.001 0.000 1.137 371 R CA 1.269 57.368 56.100 -0.001 0.000 0.943 371 R CB -0.586 29.719 30.300 0.008 0.000 0.846 371 R HN 0.329 nan 8.270 nan 0.000 0.431 375 I N 1.700 122.267 120.570 -0.006 0.000 2.441 375 I HA 0.207 4.377 4.170 0.000 0.000 0.287 375 I C 0.681 176.800 176.117 0.004 0.000 1.049 375 I CA -0.354 60.942 61.300 -0.007 0.000 1.381 375 I CB 1.070 39.057 38.000 -0.022 0.000 1.409 375 I HN 0.157 nan 8.210 nan 0.000 0.523 376 E N 7.835 128.042 120.200 0.013 0.000 2.585 376 E HA -0.067 4.283 4.350 0.000 0.000 0.252 376 E C -1.403 175.215 176.600 0.030 0.000 0.981 376 E CA -1.113 55.309 56.400 0.037 0.000 0.943 376 E CB 0.799 30.533 29.700 0.057 0.000 0.923 376 E HN 0.329 nan 8.360 nan 0.000 0.486 377 P HA -0.221 nan 4.420 nan 0.000 0.218 377 P C 0.928 178.244 177.300 0.027 0.000 1.152 377 P CA 1.106 64.250 63.100 0.073 0.000 0.857 377 P CB 0.021 31.810 31.700 0.149 0.000 0.787 378 F N -0.091 119.753 119.950 -0.176 0.000 2.186 378 F HA -0.115 4.412 4.527 0.000 0.000 0.299 378 F C 1.907 177.562 175.800 -0.242 0.000 1.090 378 F CA 1.352 59.070 58.000 -0.471 0.000 1.307 378 F CB -0.863 37.782 39.000 -0.593 0.000 1.019 378 F HN -0.230 nan 8.300 nan 0.000 0.489 379 L N -0.369 120.690 121.223 -0.275 0.000 2.156 379 L HA -0.161 4.179 4.340 0.000 0.000 0.208 379 L C 2.423 179.140 176.870 -0.255 0.000 1.095 379 L CA 0.886 55.546 54.840 -0.300 0.000 0.770 379 L CB -0.651 41.346 42.059 -0.103 0.000 0.914 379 L HN 0.150 nan 8.230 nan 0.000 0.439 380 I N 0.023 120.489 120.570 -0.172 0.000 2.179 380 I HA -0.310 3.860 4.170 0.000 0.000 0.242 380 I C 2.835 178.852 176.117 -0.168 0.000 1.088 380 I CA 1.787 63.010 61.300 -0.128 0.000 1.357 380 I CB -0.401 37.558 38.000 -0.069 0.000 1.051 380 I HN 0.328 nan 8.210 nan 0.000 0.409 381 S N 0.192 115.759 115.700 -0.222 0.000 2.447 381 S HA -0.099 4.372 4.470 0.000 0.000 0.233 381 S C 1.801 176.230 174.600 -0.285 0.000 1.006 381 S CA 1.323 59.401 58.200 -0.204 0.000 0.957 381 S CB -0.361 62.758 63.200 -0.135 0.000 0.773 381 S HN 0.452 nan 8.310 nan 0.000 0.507 382 S N 0.993 116.415 115.700 -0.463 0.000 2.535 382 S HA 0.167 4.638 4.470 0.000 0.000 0.214 382 S C 1.733 176.209 174.600 -0.207 0.000 0.980 382 S CA 0.279 58.245 58.200 -0.389 0.000 0.907 382 S CB 0.217 63.048 63.200 -0.614 0.000 0.790 382 S HN 0.778 nan 8.310 nan 0.000 0.510 383 S N 0.686 116.284 115.700 -0.171 0.000 2.599 383 S HA 0.295 4.765 4.470 0.000 0.000 0.236 383 S C 0.336 174.901 174.600 -0.059 0.000 1.077 383 S CA -0.390 57.755 58.200 -0.092 0.000 0.906 383 S CB -0.617 62.531 63.200 -0.087 0.000 0.804 383 S HN 0.275 nan 8.310 nan 0.000 0.497 384 L N 3.080 124.262 121.223 -0.068 0.000 2.597 384 L HA 0.312 4.653 4.340 0.000 0.000 0.271 384 L C 0.735 177.586 176.870 -0.032 0.000 1.157 384 L CA 0.055 54.870 54.840 -0.042 0.000 0.928 384 L CB -0.076 41.959 42.059 -0.039 0.000 1.216 384 L HN 0.319 nan 8.230 nan 0.000 0.481 385 L N 4.184 125.392 121.223 -0.025 0.000 2.127 385 L HA 0.329 4.669 4.340 0.000 0.000 0.203 385 L C 1.086 177.950 176.870 -0.011 0.000 1.080 385 L CA 0.729 55.553 54.840 -0.027 0.000 0.768 385 L CB -0.279 41.753 42.059 -0.044 0.000 0.924 385 L HN 0.813 nan 8.230 nan 0.000 0.444 386 G N -1.533 107.270 108.800 0.005 0.000 2.547 386 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 386 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 386 G C -2.072 172.859 174.900 0.052 0.000 1.471 386 G CA -0.436 44.683 45.100 0.032 0.000 0.798 386 G HN -0.313 nan 8.290 nan 0.000 0.504 387 V N 0.912 120.864 119.914 0.062 0.000 2.447 387 V HA 0.467 4.587 4.120 0.000 0.000 0.292 387 V C -0.689 175.450 176.094 0.074 0.000 1.021 387 V CA -0.613 61.723 62.300 0.060 0.000 0.850 387 V CB 1.435 33.279 31.823 0.034 0.000 1.005 387 V HN 0.754 nan 8.190 nan 0.000 0.426 388 L N 5.683 126.959 121.223 0.089 0.000 2.270 388 L HA 0.785 5.125 4.340 0.000 0.000 0.286 388 L C 0.595 177.487 176.870 0.037 0.000 1.059 388 L CA 0.155 55.028 54.840 0.055 0.000 0.839 388 L CB 0.635 42.689 42.059 -0.009 0.000 1.221 388 L HN 0.734 nan 8.230 nan 0.000 0.431 389 A N 5.054 127.896 122.820 0.036 0.000 2.340 389 A HA 0.637 4.957 4.320 0.000 0.000 0.268 389 A C -0.367 177.220 177.584 0.006 0.000 1.100 389 A CA -0.278 51.769 52.037 0.017 0.000 0.803 389 A CB 0.631 19.638 19.000 0.012 0.000 1.043 389 A HN 0.764 nan 8.150 nan 0.000 0.488 390 Q N 0.822 120.600 119.800 -0.036 0.000 2.353 390 Q HA 0.591 4.931 4.340 0.000 0.000 0.275 390 Q C -1.426 174.494 176.000 -0.133 0.000 1.029 390 Q CA -0.600 55.134 55.803 -0.116 0.000 0.848 390 Q CB 1.758 30.465 28.738 -0.052 0.000 1.390 390 Q HN 0.848 nan 8.270 nan 0.000 0.401 391 R N 2.211 122.587 120.500 -0.208 0.000 2.740 391 R HA 0.557 4.897 4.340 0.000 0.000 0.273 391 R C -1.246 174.950 176.300 -0.173 0.000 0.998 391 R CA -0.798 55.212 56.100 -0.150 0.000 0.900 391 R CB 1.770 31.997 30.300 -0.121 0.000 1.223 391 R HN 0.530 nan 8.270 nan 0.000 0.466 392 L N 3.227 124.377 121.223 -0.122 0.000 2.272 392 L HA 0.488 4.828 4.340 0.000 0.000 0.289 392 L C -0.084 176.725 176.870 -0.102 0.000 1.032 392 L CA -0.957 53.817 54.840 -0.110 0.000 0.810 392 L CB 1.633 43.642 42.059 -0.084 0.000 1.205 392 L HN 0.392 nan 8.230 nan 0.000 0.422 393 V N 1.200 121.056 119.914 -0.098 0.000 2.667 393 V HA 0.571 4.691 4.120 0.000 0.000 0.308 393 V C 0.012 176.049 176.094 -0.095 0.000 1.048 393 V CA -1.058 61.183 62.300 -0.099 0.000 0.928 393 V CB 1.708 33.489 31.823 -0.071 0.000 1.004 393 V HN 0.706 nan 8.190 nan 0.000 0.444 394 R N 2.175 122.577 120.500 -0.163 0.000 2.438 394 R HA 0.437 4.777 4.340 0.000 0.000 0.287 394 R C 0.199 176.512 176.300 0.022 0.000 1.077 394 R CA 0.090 56.109 56.100 -0.136 0.000 1.034 394 R CB 0.840 30.923 30.300 -0.361 0.000 0.993 394 R HN 0.969 nan 8.270 nan 0.000 0.459 395 T N 1.396 116.006 114.554 0.092 0.000 2.794 395 T HA 0.222 4.572 4.350 0.000 0.000 0.296 395 T C 0.744 175.595 174.700 0.253 0.000 0.949 395 T CA -0.794 61.387 62.100 0.136 0.000 1.101 395 T CB 0.534 69.439 68.868 0.061 0.000 0.905 395 T HN 0.330 nan 8.240 nan 0.000 0.516 396 L N 2.597 123.972 121.223 0.253 0.000 2.559 396 L HA 0.018 4.358 4.340 0.000 0.000 0.282 396 L C 1.403 178.269 176.870 -0.006 0.000 1.232 396 L CA -0.481 54.406 54.840 0.078 0.000 0.885 396 L CB 0.120 42.182 42.059 0.006 0.000 1.131 396 L HN 0.933 nan 8.230 nan 0.000 0.498 397 C N 7.419 126.676 119.300 -0.071 0.000 2.657 397 C HA 0.132 4.592 4.460 0.000 0.000 0.404 397 C C -0.422 174.535 174.990 -0.054 0.000 1.369 397 C CA -1.395 57.596 59.018 -0.044 0.000 1.665 397 C CB -0.155 27.555 27.740 -0.050 0.000 2.453 397 C HN 0.643 nan 8.230 nan 0.000 0.599 398 P HA -0.055 nan 4.420 nan 0.000 0.225 398 P C 0.859 178.138 177.300 -0.035 0.000 1.148 398 P CA 1.372 64.434 63.100 -0.063 0.000 0.779 398 P CB 0.157 31.823 31.700 -0.057 0.000 0.780 399 D N -0.210 120.176 120.400 -0.022 0.000 2.137 399 D HA -0.071 4.569 4.640 0.000 0.000 0.202 399 D C 1.746 178.045 176.300 -0.001 0.000 0.970 399 D CA 1.321 55.316 54.000 -0.009 0.000 0.837 399 D CB -0.418 40.377 40.800 -0.008 0.000 0.981 399 D HN 0.311 nan 8.370 nan 0.000 0.475 400 C N 0.628 119.921 119.300 -0.010 0.000 3.183 400 C HA 0.340 4.801 4.460 0.000 0.000 0.285 400 C C 0.800 175.794 174.990 0.008 0.000 1.313 400 C CA -0.815 58.200 59.018 -0.005 0.000 1.711 400 C CB -1.055 26.674 27.740 -0.020 0.000 2.135 400 C HN 0.022 nan 8.230 nan 0.000 0.651 401 K N 1.797 122.207 120.400 0.018 0.000 2.447 401 K HA 0.353 4.673 4.320 0.000 0.000 0.281 401 K C -0.728 176.009 176.600 0.228 0.000 1.031 401 K CA 0.672 57.014 56.287 0.092 0.000 1.019 401 K CB 0.582 33.115 32.500 0.056 0.000 0.918 401 K HN 0.434 nan 8.250 nan 0.000 0.476 402 E N 4.162 124.488 120.200 0.209 0.000 2.158 402 E HA 0.282 4.632 4.350 0.000 0.000 0.271 402 E C -2.399 174.206 176.600 0.008 0.000 0.911 402 E CA -2.755 53.721 56.400 0.126 0.000 0.767 402 E CB 1.410 31.142 29.700 0.052 0.000 1.120 402 E HN 0.502 nan 8.360 nan 0.000 0.405 403 P HA 0.047 nan 4.420 nan 0.000 0.271 403 P C -1.309 175.881 177.300 -0.185 0.000 1.216 403 P CA 0.103 62.811 63.100 -0.653 0.000 0.776 403 P CB 0.243 31.588 31.700 -0.590 0.000 0.881 404 Y N -1.424 118.684 120.300 -0.321 0.000 2.669 404 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 404 Y C -0.674 175.131 175.900 -0.159 0.000 1.116 404 Y CA -1.570 56.424 58.100 -0.178 0.000 1.081 404 Y CB 1.007 39.401 38.460 -0.111 0.000 1.297 404 Y HN 0.234 nan 8.280 nan 0.000 0.484 405 E N 1.440 121.611 120.200 -0.048 0.000 2.134 405 E HA 0.575 4.925 4.350 0.000 0.000 0.278 405 E C -0.807 175.781 176.600 -0.020 0.000 0.959 405 E CA -0.970 55.355 56.400 -0.125 0.000 0.783 405 E CB 1.590 31.263 29.700 -0.045 0.000 1.095 405 E HN 0.839 nan 8.360 nan 0.000 0.399 406 A N 4.088 126.814 122.820 -0.156 0.000 2.524 406 A HA 0.044 4.364 4.320 0.000 0.000 0.250 406 A C 0.066 177.695 177.584 0.075 0.000 1.078 406 A CA -0.317 51.727 52.037 0.011 0.000 0.761 406 A CB -0.123 18.826 19.000 -0.086 0.000 1.012 406 A HN 0.696 nan 8.150 nan 0.000 0.500 407 D N 2.076 122.558 120.400 0.136 0.000 2.384 407 D HA 0.186 4.826 4.640 0.000 0.000 0.244 407 D C 0.762 177.109 176.300 0.079 0.000 1.251 407 D CA -0.269 53.785 54.000 0.089 0.000 0.961 407 D CB 0.470 41.319 40.800 0.082 0.000 1.116 407 D HN 0.346 nan 8.370 nan 0.000 0.484 408 K N -0.817 119.618 120.400 0.058 0.000 2.147 408 K HA -0.105 4.215 4.320 0.000 0.000 0.205 408 K C 1.756 178.394 176.600 0.064 0.000 1.049 408 K CA 1.195 57.514 56.287 0.053 0.000 0.936 408 K CB 0.044 32.566 32.500 0.038 0.000 0.722 408 K HN 0.368 nan 8.250 nan 0.000 0.446 409 E N 0.251 120.491 120.200 0.067 0.000 2.158 409 E HA -0.111 4.239 4.350 0.000 0.000 0.191 409 E C 1.853 178.509 176.600 0.095 0.000 0.982 409 E CA 0.875 57.314 56.400 0.066 0.000 0.823 409 E CB 0.054 29.785 29.700 0.052 0.000 0.766 409 E HN 0.440 nan 8.360 nan 0.000 0.468 410 Q N 0.275 120.155 119.800 0.134 0.000 2.230 410 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 410 Q C 2.153 178.331 176.000 0.296 0.000 0.963 410 Q CA 0.537 56.467 55.803 0.211 0.000 0.866 410 Q CB 0.030 28.921 28.738 0.255 0.000 0.931 410 Q HN 0.134 nan 8.270 nan 0.000 0.452 411 R N 0.746 121.372 120.500 0.210 0.000 2.092 411 R HA -0.064 4.276 4.340 0.000 0.000 0.231 411 R C 2.087 178.514 176.300 0.213 0.000 1.119 411 R CA 0.919 57.153 56.100 0.222 0.000 0.970 411 R CB 0.043 30.408 30.300 0.107 0.000 0.864 411 R HN 0.094 nan 8.270 nan 0.000 0.440 412 K N 0.209 120.683 120.400 0.124 0.000 2.173 412 K HA -0.174 4.146 4.320 0.000 0.000 0.207 412 K C 1.625 178.244 176.600 0.031 0.000 1.046 412 K CA 0.987 57.315 56.287 0.068 0.000 0.929 412 K CB -0.088 32.436 32.500 0.040 0.000 0.720 412 K HN 0.070 nan 8.250 nan 0.000 0.453 413 L N -0.119 121.103 121.223 -0.002 0.000 2.465 413 L HA 0.035 4.375 4.340 0.000 0.000 0.224 413 L C 0.570 177.157 176.870 -0.471 0.000 1.145 413 L CA 1.298 55.987 54.840 -0.252 0.000 0.834 413 L CB -0.593 41.234 42.059 -0.386 0.000 0.944 413 L HN -0.060 nan 8.230 nan 0.000 0.451 421 P HA 0.303 nan 4.420 nan 0.000 0.276 421 P C -0.524 176.711 177.300 -0.108 0.000 1.235 421 P CA -0.668 62.390 63.100 -0.071 0.000 0.772 421 P CB 0.578 32.238 31.700 -0.067 0.000 0.871 422 L N 4.621 125.758 121.223 -0.143 0.000 2.268 422 L HA 0.314 4.654 4.340 0.000 0.000 0.289 422 L C -0.180 176.511 176.870 -0.299 0.000 1.064 422 L CA -0.310 54.397 54.840 -0.222 0.000 0.824 422 L CB -0.141 41.754 42.059 -0.273 0.000 1.202 422 L HN 0.282 nan 8.230 nan 0.000 0.433 423 I N 6.879 127.282 120.570 -0.278 0.000 2.322 423 I HA 0.199 4.369 4.170 0.000 0.000 0.292 423 I C -0.044 175.841 176.117 -0.386 0.000 1.060 423 I CA -0.139 60.954 61.300 -0.345 0.000 1.309 423 I CB 0.362 38.219 38.000 -0.239 0.000 1.415 423 I HN 0.577 nan 8.210 nan 0.000 0.492 424 L N 6.263 127.110 121.223 -0.628 0.000 2.341 424 L HA 0.567 4.907 4.340 0.000 0.000 0.267 424 L C -1.002 175.613 176.870 -0.425 0.000 1.022 424 L CA -0.984 53.583 54.840 -0.454 0.000 0.844 424 L CB 1.279 43.026 42.059 -0.521 0.000 1.436 424 L HN 0.308 nan 8.230 nan 0.000 0.483 425 Y N -0.684 119.601 120.300 -0.024 0.000 2.602 425 Y HA 0.605 5.155 4.550 0.000 0.000 0.342 425 Y C -0.252 175.847 175.900 0.332 0.000 1.029 425 Y CA -0.735 57.459 58.100 0.156 0.000 1.080 425 Y CB 2.025 40.524 38.460 0.064 0.000 1.284 425 Y HN 0.306 nan 8.280 nan 0.000 0.485 426 R N -0.091 120.635 120.500 0.377 0.000 2.837 426 R HA 0.709 5.049 4.340 0.000 0.000 0.271 426 R C 0.161 176.493 176.300 0.055 0.000 0.993 426 R CA -0.147 56.057 56.100 0.174 0.000 0.931 426 R CB 2.085 32.394 30.300 0.015 0.000 1.206 426 R HN 0.885 nan 8.270 nan 0.000 0.474 427 A N 0.851 123.642 122.820 -0.049 0.000 1.841 427 A HA -0.095 4.225 4.320 0.000 0.000 0.214 427 A C 1.161 178.643 177.584 -0.170 0.000 1.195 427 A CA 2.558 54.447 52.037 -0.247 0.000 0.611 427 A CB -0.825 17.971 19.000 -0.340 0.000 0.835 427 A HN 1.098 nan 8.150 nan 0.000 0.443 428 T N -4.076 110.426 114.554 -0.087 0.000 13.950 428 T HA 0.109 4.459 4.350 0.000 0.000 0.419 428 T C 1.348 176.018 174.700 -0.051 0.000 1.441 428 T CA 2.116 64.184 62.100 -0.053 0.000 2.339 428 T CB -1.869 66.981 68.868 -0.030 0.000 2.770 428 T HN 2.664 nan 8.240 nan 0.000 0.374 429 G N 0.442 109.212 108.800 -0.051 0.000 2.326 429 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 429 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 429 G C -0.028 174.862 174.900 -0.017 0.000 1.643 429 G CA 0.173 45.256 45.100 -0.029 0.000 0.916 429 G HN 2.657 nan 8.290 nan 0.000 0.700 430 C N 2.180 121.471 119.300 -0.014 0.000 3.318 430 C HA 0.929 5.389 4.460 0.000 0.000 0.322 430 C C -1.361 173.625 174.990 -0.007 0.000 1.398 430 C CA -0.986 58.026 59.018 -0.009 0.000 1.339 430 C CB 1.710 29.444 27.740 -0.010 0.000 1.668 430 C HN 0.613 nan 8.230 nan 0.000 0.462 431 P HA -0.178 nan 4.420 nan 0.000 0.216 431 P C 1.294 178.592 177.300 -0.003 0.000 1.150 431 P CA 1.986 65.082 63.100 -0.008 0.000 0.843 431 P CB -0.031 31.666 31.700 -0.006 0.000 0.787 432 K N -0.433 119.966 120.400 -0.002 0.000 2.147 432 K HA -0.083 4.237 4.320 0.000 0.000 0.205 432 K C 1.818 178.423 176.600 0.008 0.000 1.049 432 K CA 1.304 57.592 56.287 0.002 0.000 0.936 432 K CB -0.698 31.802 32.500 -0.000 0.000 0.722 432 K HN 0.391 nan 8.250 nan 0.000 0.446 433 C N 0.029 119.334 119.300 0.009 0.000 2.097 433 C HA 0.313 4.773 4.460 0.000 0.000 0.316 433 C C 1.227 176.230 174.990 0.022 0.000 2.863 433 C CA -0.416 58.618 59.018 0.026 0.000 1.809 433 C CB -0.370 27.387 27.740 0.029 0.000 2.092 433 C HN 0.502 nan 8.230 nan 0.000 0.382 434 N N -2.721 116.003 118.700 0.039 0.000 2.714 434 N HA 0.109 4.849 4.740 0.000 0.000 0.312 434 N C -0.742 174.793 175.510 0.042 0.000 1.297 434 N CA -0.626 52.426 53.050 0.003 0.000 1.582 434 N CB -0.379 38.074 38.487 -0.056 0.000 0.778 434 N HN 0.747 nan 8.380 nan 0.000 1.341 435 H N 2.167 121.268 119.070 0.051 0.000 3.342 435 H HA 0.146 4.702 4.556 0.000 0.000 0.237 435 H C -0.556 174.830 175.328 0.097 0.000 1.044 435 H CA 0.582 56.667 56.048 0.062 0.000 1.436 435 H CB -0.223 29.575 29.762 0.059 0.000 1.569 435 H HN 0.205 nan 8.280 nan 0.000 0.507 436 K N 1.023 121.554 120.400 0.219 0.000 2.217 436 K HA -0.151 4.169 4.320 0.000 0.000 0.777 436 K C 0.350 177.001 176.600 0.086 0.000 2.546 436 K CA 0.481 56.881 56.287 0.189 0.000 1.648 436 K CB -0.502 32.222 32.500 0.373 0.000 2.776 436 K HN 0.790 nan 8.250 nan 0.000 0.158 437 G N 1.970 110.694 108.800 -0.126 0.000 3.939 437 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 437 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 437 G C -1.198 173.405 174.900 -0.495 0.000 1.172 437 G CA 0.087 45.027 45.100 -0.267 0.000 1.614 437 G HN 0.295 nan 8.290 nan 0.000 0.639 438 Y N -0.541 119.779 120.300 0.034 0.000 2.386 438 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 438 Y C 0.226 176.137 175.900 0.019 0.000 1.002 438 Y CA -1.194 56.920 58.100 0.024 0.000 1.068 438 Y CB 2.163 40.637 38.460 0.025 0.000 1.203 438 Y HN 0.193 nan 8.280 nan 0.000 0.443 439 R N 2.006 122.591 120.500 0.142 0.000 2.494 439 R HA 0.716 5.056 4.340 0.000 0.000 0.305 439 R C 0.088 176.433 176.300 0.076 0.000 0.959 439 R CA 0.006 56.158 56.100 0.088 0.000 0.864 439 R CB 1.299 31.626 30.300 0.045 0.000 1.159 439 R HN 0.975 nan 8.270 nan 0.000 0.446 440 G N 2.901 111.734 108.800 0.054 0.000 2.795 440 G HA2 -0.233 3.727 3.960 0.000 0.000 0.664 440 G HA3 -0.233 3.727 3.960 0.000 0.000 0.664 440 G C -1.258 173.657 174.900 0.026 0.000 1.381 440 G CA -0.261 44.858 45.100 0.031 0.000 0.853 440 G HN 0.787 nan 8.290 nan 0.000 0.545 441 R N -1.672 118.830 120.500 0.004 0.000 2.781 441 R HA 0.881 5.221 4.340 0.000 0.000 0.269 441 R C -0.871 175.420 176.300 -0.016 0.000 1.025 441 R CA -0.496 55.597 56.100 -0.012 0.000 0.914 441 R CB 1.751 32.031 30.300 -0.034 0.000 1.236 441 R HN 0.967 nan 8.270 nan 0.000 0.465 442 T N -0.777 113.761 114.554 -0.026 0.000 2.843 442 T HA 0.589 4.939 4.350 0.000 0.000 0.302 442 T C -0.812 173.857 174.700 -0.053 0.000 1.232 442 T CA -0.408 61.678 62.100 -0.023 0.000 1.009 442 T CB 1.805 70.669 68.868 -0.008 0.000 1.254 442 T HN 0.772 nan 8.240 nan 0.000 0.504 443 G N 1.595 110.368 108.800 -0.045 0.000 2.400 443 G HA2 0.653 4.613 3.960 0.000 0.000 0.301 443 G HA3 0.653 4.613 3.960 0.000 0.000 0.301 443 G C -0.376 174.355 174.900 -0.281 0.000 1.154 443 G CA -0.727 44.253 45.100 -0.201 0.000 0.852 443 G HN 0.913 nan 8.290 nan 0.000 0.511 444 I N -0.910 119.379 120.570 -0.468 0.000 2.569 444 I HA 0.752 4.922 4.170 0.000 0.000 0.296 444 I C -1.093 174.670 176.117 -0.591 0.000 1.028 444 I CA -1.199 59.890 61.300 -0.351 0.000 1.082 444 I CB 2.406 40.325 38.000 -0.136 0.000 1.264 444 I HN 0.470 nan 8.210 nan 0.000 0.429 445 H N 1.896 120.945 119.070 -0.035 0.000 2.946 445 H HA 0.622 5.178 4.556 0.000 0.000 0.365 445 H C -1.418 173.897 175.328 -0.023 0.000 1.197 445 H CA -0.836 55.185 56.048 -0.045 0.000 1.131 445 H CB 1.944 31.661 29.762 -0.076 0.000 1.849 445 H HN 0.724 nan 8.280 nan 0.000 0.555 446 E N 1.629 121.897 120.200 0.113 0.000 2.241 446 E HA 0.350 4.700 4.350 0.000 0.000 0.263 446 E C -1.616 175.022 176.600 0.063 0.000 0.882 446 E CA -1.005 55.437 56.400 0.070 0.000 0.769 446 E CB 1.513 31.236 29.700 0.040 0.000 1.185 446 E HN 0.353 nan 8.360 nan 0.000 0.415 447 L N 6.479 127.735 121.223 0.055 0.000 2.283 447 L HA 0.390 4.730 4.340 0.000 0.000 0.281 447 L C -1.259 175.639 176.870 0.045 0.000 1.033 447 L CA -0.531 54.340 54.840 0.052 0.000 0.848 447 L CB 1.057 43.143 42.059 0.044 0.000 1.226 447 L HN 0.689 nan 8.230 nan 0.000 0.429 448 L N 5.824 127.076 121.223 0.049 0.000 2.313 448 L HA 0.435 4.775 4.340 0.000 0.000 0.282 448 L C -1.166 175.730 176.870 0.043 0.000 1.092 448 L CA -0.087 54.779 54.840 0.045 0.000 0.831 448 L CB 0.432 42.517 42.059 0.044 0.000 1.159 448 L HN 0.593 nan 8.230 nan 0.000 0.442 449 L N 6.002 127.247 121.223 0.037 0.000 2.313 449 L HA 0.433 4.773 4.340 0.000 0.000 0.283 449 L C -0.375 176.520 176.870 0.042 0.000 1.013 449 L CA -0.890 53.968 54.840 0.029 0.000 0.816 449 L CB 1.884 43.950 42.059 0.012 0.000 1.236 449 L HN 0.339 nan 8.230 nan 0.000 0.419 450 V N 2.866 122.797 119.914 0.029 0.000 2.508 450 V HA 0.136 4.256 4.120 0.000 0.000 0.281 450 V C -0.145 175.970 176.094 0.035 0.000 1.041 450 V CA -0.122 62.197 62.300 0.032 0.000 1.016 450 V CB 1.029 32.856 31.823 0.007 0.000 0.984 450 V HN 0.857 nan 8.190 nan 0.000 0.478 451 D N 2.448 122.884 120.400 0.059 0.000 2.687 451 D HA 0.294 4.934 4.640 0.000 0.000 0.264 451 D C 0.526 176.849 176.300 0.039 0.000 1.091 451 D CA -0.758 53.277 54.000 0.059 0.000 1.123 451 D CB 0.658 41.518 40.800 0.101 0.000 1.407 451 D HN 0.201 nan 8.370 nan 0.000 0.591 452 D N -0.191 120.230 120.400 0.036 0.000 2.106 452 D HA -0.169 4.471 4.640 0.000 0.000 0.191 452 D C 1.966 178.261 176.300 -0.008 0.000 0.997 452 D CA 2.509 56.523 54.000 0.023 0.000 0.834 452 D CB -0.579 40.239 40.800 0.029 0.000 0.956 452 D HN 0.534 nan 8.370 nan 0.000 0.448 453 A N 0.590 123.386 122.820 -0.041 0.000 1.940 453 A HA -0.160 4.160 4.320 0.000 0.000 0.219 453 A C 2.187 179.609 177.584 -0.271 0.000 1.176 453 A CA 1.121 53.055 52.037 -0.171 0.000 0.631 453 A CB -0.679 18.170 19.000 -0.252 0.000 0.814 453 A HN 0.253 nan 8.150 nan 0.000 0.446 454 L N -0.195 120.892 121.223 -0.226 0.000 2.093 454 L HA -0.155 4.185 4.340 0.000 0.000 0.208 454 L C 2.443 179.286 176.870 -0.044 0.000 1.085 454 L CA 2.057 56.815 54.840 -0.136 0.000 0.755 454 L CB -0.726 41.343 42.059 0.016 0.000 0.904 454 L HN 0.496 nan 8.230 nan 0.000 0.435 455 Q N -0.650 119.142 119.800 -0.014 0.000 2.077 455 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 455 Q C 2.154 178.200 176.000 0.077 0.000 0.989 455 Q CA 1.829 57.645 55.803 0.022 0.000 0.853 455 Q CB -0.288 28.466 28.738 0.026 0.000 0.907 455 Q HN 0.538 nan 8.270 nan 0.000 0.418 456 E N 0.692 120.924 120.200 0.053 0.000 2.070 456 E HA -0.205 4.146 4.350 0.000 0.000 0.197 456 E C 2.068 178.686 176.600 0.029 0.000 1.004 456 E CA 1.080 57.510 56.400 0.051 0.000 0.805 456 E CB -0.166 29.530 29.700 -0.008 0.000 0.744 456 E HN 0.366 nan 8.360 nan 0.000 0.451 457 L N 0.209 121.421 121.223 -0.018 0.000 2.083 457 L HA -0.185 4.155 4.340 0.000 0.000 0.209 457 L C 2.547 179.432 176.870 0.025 0.000 1.083 457 L CA 0.769 55.599 54.840 -0.017 0.000 0.752 457 L CB -0.300 41.725 42.059 -0.056 0.000 0.899 457 L HN 0.139 nan 8.230 nan 0.000 0.433 458 I N -1.205 119.391 120.570 0.044 0.000 2.193 458 I HA -0.329 3.841 4.170 0.000 0.000 0.240 458 I C 2.570 178.763 176.117 0.126 0.000 1.084 458 I CA 1.333 62.668 61.300 0.059 0.000 1.365 458 I CB -0.484 37.534 38.000 0.029 0.000 1.064 458 I HN 0.283 nan 8.210 nan 0.000 0.410 459 H N 0.538 119.633 119.070 0.041 0.000 2.319 459 H HA -0.201 4.355 4.556 0.000 0.000 0.299 459 H C 2.355 177.722 175.328 0.064 0.000 1.092 459 H CA 1.562 57.666 56.048 0.093 0.000 1.302 459 H CB 0.219 30.084 29.762 0.171 0.000 1.373 459 H HN 0.352 nan 8.280 nan 0.000 0.497 460 S N 0.032 115.771 115.700 0.065 0.000 2.607 460 S HA -0.048 4.422 4.470 0.000 0.000 0.224 460 S C 0.452 175.061 174.600 0.014 0.000 0.969 460 S CA 0.701 58.884 58.200 -0.028 0.000 0.927 460 S CB -0.103 63.061 63.200 -0.058 0.000 0.772 460 S HN 0.634 nan 8.310 nan 0.000 0.533 461 E N -0.538 119.690 120.200 0.048 0.000 2.637 461 E HA -0.259 4.091 4.350 0.000 0.000 0.265 461 E C 0.998 177.610 176.600 0.020 0.000 1.073 461 E CA 0.386 56.808 56.400 0.037 0.000 0.778 461 E CB -2.054 27.668 29.700 0.037 0.000 1.362 461 E HN 0.739 nan 8.360 nan 0.000 0.413 462 A N 0.655 123.484 122.820 0.015 0.000 2.024 462 A HA 0.167 4.487 4.320 0.000 0.000 0.220 462 A C 1.340 178.931 177.584 0.011 0.000 1.164 462 A CA 1.967 54.009 52.037 0.008 0.000 0.643 462 A CB -0.219 18.783 19.000 0.003 0.000 0.806 462 A HN 1.206 nan 8.150 nan 0.000 0.451 463 G N -2.128 106.681 108.800 0.015 0.000 2.555 463 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 463 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 463 G C 0.098 175.009 174.900 0.018 0.000 1.275 463 G CA 0.065 45.174 45.100 0.015 0.000 0.871 463 G HN 0.188 nan 8.290 nan 0.000 0.603 464 E N -0.444 119.766 120.200 0.017 0.000 2.077 464 E HA -0.212 4.138 4.350 0.000 0.000 0.193 464 E C 2.397 179.011 176.600 0.023 0.000 0.989 464 E CA 1.517 57.929 56.400 0.019 0.000 0.800 464 E CB 0.041 29.750 29.700 0.015 0.000 0.746 464 E HN 0.569 nan 8.360 nan 0.000 0.452 465 Q N 0.678 120.490 119.800 0.020 0.000 2.079 465 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 465 Q C 0.858 176.876 176.000 0.030 0.000 0.974 465 Q CA 0.858 56.674 55.803 0.022 0.000 0.840 465 Q CB 0.023 28.771 28.738 0.017 0.000 0.898 465 Q HN 0.136 nan 8.270 nan 0.000 0.430 469 K N 0.456 120.890 120.400 0.056 0.000 2.113 469 K HA -0.244 4.076 4.320 0.000 0.000 0.208 469 K C 1.980 178.619 176.600 0.066 0.000 1.047 469 K CA 2.223 58.541 56.287 0.052 0.000 0.928 469 K CB -0.300 32.232 32.500 0.053 0.000 0.716 469 K HN 0.219 nan 8.250 nan 0.000 0.446 470 H N -0.382 118.697 119.070 0.015 0.000 2.363 470 H HA 0.035 4.591 4.556 0.000 0.000 0.301 470 H C 1.660 177.000 175.328 0.019 0.000 1.074 470 H CA 1.890 57.948 56.048 0.017 0.000 1.354 470 H CB 0.018 29.790 29.762 0.018 0.000 1.397 470 H HN 0.231 nan 8.280 nan 0.000 0.516 471 I N 0.019 120.559 120.570 -0.050 0.000 2.676 471 I HA -0.135 4.035 4.170 0.000 0.000 0.259 471 I C 2.027 178.097 176.117 -0.078 0.000 1.194 471 I CA 0.483 61.738 61.300 -0.075 0.000 1.473 471 I CB -0.062 37.958 38.000 0.032 0.000 1.096 471 I HN 0.188 nan 8.210 nan 0.000 0.443 472 R N 0.285 120.750 120.500 -0.058 0.000 2.115 472 R HA 0.046 4.386 4.340 0.000 0.000 0.226 472 R C 2.306 178.578 176.300 -0.046 0.000 1.100 472 R CA 1.182 57.261 56.100 -0.034 0.000 0.980 472 R CB -0.798 29.493 30.300 -0.015 0.000 0.875 472 R HN 0.334 nan 8.270 nan 0.000 0.445 473 A N 0.806 123.577 122.820 -0.082 0.000 1.948 473 A HA -0.215 4.105 4.320 0.000 0.000 0.220 473 A C 2.176 179.727 177.584 -0.054 0.000 1.177 473 A CA 2.549 54.542 52.037 -0.073 0.000 0.636 473 A CB -0.619 18.317 19.000 -0.106 0.000 0.815 473 A HN 0.516 nan 8.150 nan 0.000 0.449 474 T N -4.414 110.100 114.554 -0.067 0.000 3.034 474 T HA 0.212 4.562 4.350 0.000 0.000 0.248 474 T C 0.837 175.557 174.700 0.033 0.000 1.040 474 T CA 1.037 63.129 62.100 -0.014 0.000 1.107 474 T CB -0.415 68.438 68.868 -0.025 0.000 0.932 474 T HN 0.716 nan 8.240 nan 0.000 0.474 475 T N 1.400 115.964 114.554 0.016 0.000 2.841 475 T HA 0.666 5.016 4.350 0.000 0.000 0.285 475 T C -3.394 171.327 174.700 0.035 0.000 0.991 475 T CA -2.097 60.030 62.100 0.045 0.000 0.966 475 T CB 1.973 70.863 68.868 0.037 0.000 0.962 475 T HN -0.091 nan 8.240 nan 0.000 0.438 476 P HA 0.279 nan 4.420 nan 0.000 0.275 476 P C 0.139 177.457 177.300 0.031 0.000 1.228 476 P CA -0.415 62.706 63.100 0.035 0.000 0.786 476 P CB 0.640 32.367 31.700 0.045 0.000 0.927 477 S N 1.872 117.582 115.700 0.016 0.000 2.608 477 S HA 0.117 4.587 4.470 0.000 0.000 0.261 477 S C 1.591 176.197 174.600 0.010 0.000 1.314 477 S CA -0.478 57.729 58.200 0.010 0.000 0.992 477 S CB -0.233 62.966 63.200 -0.001 0.000 0.935 477 S HN 0.416 nan 8.310 nan 0.000 0.564 478 I N -1.014 119.558 120.570 0.002 0.000 2.264 478 I HA -0.175 3.995 4.170 0.000 0.000 0.248 478 I C 2.807 178.913 176.117 -0.017 0.000 1.111 478 I CA 1.424 62.719 61.300 -0.008 0.000 1.382 478 I CB -0.653 37.332 38.000 -0.025 0.000 1.060 478 I HN 0.665 nan 8.210 nan 0.000 0.418 479 R N 1.405 121.891 120.500 -0.023 0.000 2.073 479 R HA -0.162 4.178 4.340 0.000 0.000 0.234 479 R C 2.004 178.282 176.300 -0.037 0.000 1.134 479 R CA 2.080 58.159 56.100 -0.035 0.000 0.952 479 R CB -0.177 30.096 30.300 -0.045 0.000 0.850 479 R HN 0.450 nan 8.270 nan 0.000 0.433 480 D N 0.106 120.490 120.400 -0.026 0.000 2.117 480 D HA -0.175 4.465 4.640 0.000 0.000 0.197 480 D C 1.410 177.717 176.300 0.011 0.000 0.987 480 D CA 1.291 55.280 54.000 -0.018 0.000 0.829 480 D CB -0.309 40.489 40.800 -0.004 0.000 0.961 480 D HN 0.282 nan 8.370 nan 0.000 0.460 481 D N 0.458 120.871 120.400 0.022 0.000 2.092 481 D HA -0.126 4.514 4.640 0.000 0.000 0.193 481 D C 2.224 178.545 176.300 0.035 0.000 0.994 481 D CA 1.811 55.836 54.000 0.041 0.000 0.828 481 D CB -0.447 40.383 40.800 0.050 0.000 0.963 481 D HN 0.183 nan 8.370 nan 0.000 0.450 482 G N 0.327 109.134 108.800 0.011 0.000 2.446 482 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 482 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 482 G C 1.765 176.692 174.900 0.046 0.000 1.168 482 G CA 0.828 45.936 45.100 0.014 0.000 0.771 482 G HN 0.354 nan 8.290 nan 0.000 0.551 483 L N 0.370 121.607 121.223 0.024 0.000 2.127 483 L HA -0.087 4.253 4.340 0.000 0.000 0.211 483 L C 2.495 179.480 176.870 0.192 0.000 1.089 483 L CA 1.098 55.968 54.840 0.051 0.000 0.757 483 L CB -0.369 41.601 42.059 -0.149 0.000 0.899 483 L HN 0.099 nan 8.230 nan 0.000 0.434 484 D N 0.190 120.666 120.400 0.126 0.000 2.117 484 D HA -0.157 4.483 4.640 0.000 0.000 0.197 484 D C 2.207 178.580 176.300 0.121 0.000 0.987 484 D CA 1.139 55.218 54.000 0.131 0.000 0.829 484 D CB 0.003 40.856 40.800 0.088 0.000 0.961 484 D HN 0.256 nan 8.370 nan 0.000 0.460 485 K N 0.279 120.740 120.400 0.101 0.000 2.217 485 K HA -0.016 4.304 4.320 0.000 0.000 0.202 485 K C 2.133 178.795 176.600 0.102 0.000 1.051 485 K CA 0.266 56.602 56.287 0.082 0.000 0.952 485 K CB 0.131 32.667 32.500 0.061 0.000 0.736 485 K HN 0.045 nan 8.250 nan 0.000 0.453 486 V N 1.442 121.450 119.914 0.155 0.000 2.261 486 V HA -0.257 3.863 4.120 0.000 0.000 0.246 486 V C 2.440 178.627 176.094 0.156 0.000 1.047 486 V CA 1.718 64.138 62.300 0.200 0.000 1.015 486 V CB -0.523 31.489 31.823 0.314 0.000 0.642 486 V HN 0.322 nan 8.190 nan 0.000 0.446 487 R N -0.075 120.527 120.500 0.170 0.000 2.119 487 R HA -0.275 4.065 4.340 0.000 0.000 0.246 487 R C 2.228 178.540 176.300 0.020 0.000 1.146 487 R CA 2.158 58.269 56.100 0.018 0.000 0.962 487 R CB -0.203 30.139 30.300 0.070 0.000 0.863 487 R HN 0.616 nan 8.270 nan 0.000 0.442 488 Q N -1.401 118.427 119.800 0.047 0.000 2.444 488 Q HA 0.108 4.448 4.340 0.000 0.000 0.206 488 Q C 0.807 176.806 176.000 -0.003 0.000 0.948 488 Q CA 0.536 56.352 55.803 0.021 0.000 0.946 488 Q CB 0.728 29.478 28.738 0.020 0.000 1.027 488 Q HN 0.637 nan 8.270 nan 0.000 0.513 489 G N 0.808 109.626 108.800 0.031 0.000 2.160 489 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 489 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 489 G C 0.576 175.403 174.900 -0.122 0.000 1.008 489 G CA 0.404 45.487 45.100 -0.029 0.000 0.724 489 G HN 0.419 nan 8.290 nan 0.000 0.514 490 I N -0.771 119.784 120.570 -0.026 0.000 2.406 490 I HA 0.123 4.293 4.170 0.000 0.000 0.249 490 I C 1.592 177.734 176.117 0.042 0.000 1.122 490 I CA 1.770 63.062 61.300 -0.014 0.000 1.431 490 I CB 0.245 38.249 38.000 0.008 0.000 1.087 490 I HN 0.352 nan 8.210 nan 0.000 0.424 491 T N -1.092 113.517 114.554 0.091 0.000 2.865 491 T HA 0.364 4.714 4.350 0.000 0.000 0.294 491 T C -0.404 174.421 174.700 0.208 0.000 1.119 491 T CA -0.587 61.610 62.100 0.162 0.000 1.007 491 T CB 1.509 70.451 68.868 0.124 0.000 1.225 491 T HN 0.164 nan 8.240 nan 0.000 0.515 492 S N 1.596 117.464 115.700 0.279 0.000 2.614 492 S HA 0.291 4.761 4.470 0.000 0.000 0.265 492 S C 1.280 176.018 174.600 0.229 0.000 1.303 492 S CA -0.568 57.800 58.200 0.281 0.000 1.000 492 S CB 0.774 64.172 63.200 0.331 0.000 0.935 492 S HN 0.639 nan 8.310 nan 0.000 0.551 493 L N 1.520 122.893 121.223 0.249 0.000 2.141 493 L HA 0.105 4.445 4.340 0.000 0.000 0.209 493 L C 2.159 179.112 176.870 0.138 0.000 1.094 493 L CA 1.836 56.806 54.840 0.215 0.000 0.763 493 L CB -1.252 40.975 42.059 0.281 0.000 0.908 493 L HN 0.868 nan 8.230 nan 0.000 0.437 494 E N -0.300 119.981 120.200 0.135 0.000 2.051 494 E HA -0.267 4.083 4.350 0.000 0.000 0.192 494 E C 2.090 178.721 176.600 0.052 0.000 0.991 494 E CA 1.434 57.887 56.400 0.088 0.000 0.799 494 E CB -0.240 29.519 29.700 0.099 0.000 0.748 494 E HN 0.510 nan 8.360 nan 0.000 0.449 495 E N 0.606 120.842 120.200 0.059 0.000 2.106 495 E HA -0.068 4.282 4.350 0.000 0.000 0.192 495 E C 0.476 177.063 176.600 -0.022 0.000 0.984 495 E CA 0.378 56.763 56.400 -0.025 0.000 0.806 495 E CB 0.105 29.761 29.700 -0.074 0.000 0.750 495 E HN -0.008 nan 8.360 nan 0.000 0.458 499 G N 1.081 109.859 108.800 -0.035 0.000 2.880 499 G HA2 0.193 4.153 3.960 0.000 0.000 0.209 499 G HA3 0.193 4.153 3.960 0.000 0.000 0.209 499 G C 0.121 175.002 174.900 -0.032 0.000 1.157 499 G CA 0.367 45.444 45.100 -0.038 0.000 0.779 499 G HN 0.258 nan 8.290 nan 0.000 0.539 500 S N 0.000 115.683 115.700 -0.028 0.000 2.498 500 S HA 0.000 4.470 4.470 0.000 0.000 0.327 500 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 500 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517