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 1pma_1_T DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.064 0.000 1.109 1 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 T N 7.856 122.444 114.554 0.057 0.000 3.071 2 T HA 0.676 nan 4.350 nan 0.000 0.311 2 T C -2.442 172.283 174.700 0.042 0.000 1.042 2 T CA -0.984 61.154 62.100 0.063 0.000 1.028 2 T CB 2.339 71.258 68.868 0.086 0.000 1.068 2 T HN 0.316 8.918 8.240 0.044 -0.336 0.451 3 T N 4.421 119.000 114.554 0.042 0.000 2.924 3 T HA 1.034 nan 4.350 nan 0.000 0.291 3 T C -2.730 171.981 174.700 0.017 0.000 1.045 3 T CA -2.832 59.284 62.100 0.027 0.000 1.015 3 T CB 3.528 72.418 68.868 0.037 0.000 1.103 3 T HN 0.776 8.945 8.240 0.054 0.103 0.496 4 V N 0.764 120.679 119.914 0.001 0.000 2.882 4 V HA 0.764 nan 4.120 nan 0.000 0.295 4 V C -2.477 173.605 176.094 -0.021 0.000 1.273 4 V CA -1.062 61.224 62.300 -0.024 0.000 0.949 4 V CB 3.920 35.712 31.823 -0.052 0.000 1.071 4 V HN 0.695 8.886 8.190 0.001 0.000 0.432 5 G N 6.647 115.436 108.800 -0.019 0.000 2.452 5 G HA2 1.027 nan 3.960 nan 0.000 0.324 5 G HA3 1.027 nan 3.960 nan 0.000 0.324 5 G C -3.395 171.488 174.900 -0.028 0.000 1.214 5 G CA -1.924 43.171 45.100 -0.009 0.000 0.947 5 G HN 0.857 9.131 8.290 -0.026 0.000 0.478 6 I N 1.940 122.487 120.570 -0.038 0.000 2.607 6 I HA 0.690 nan 4.170 nan 0.000 0.290 6 I C -2.413 173.684 176.117 -0.033 0.000 1.129 6 I CA -1.676 59.577 61.300 -0.078 0.000 1.042 6 I CB 3.708 41.622 38.000 -0.143 0.000 1.242 6 I HN 0.631 8.825 8.210 -0.026 0.000 0.421 7 T N 9.483 124.024 114.554 -0.023 0.000 2.837 7 T HA 0.903 nan 4.350 nan 0.000 0.285 7 T C -1.735 173.026 174.700 0.102 0.000 0.984 7 T CA -0.119 61.997 62.100 0.025 0.000 1.049 7 T CB 0.582 69.460 68.868 0.017 0.000 0.947 7 T HN 0.553 8.758 8.240 -0.058 0.000 0.472 8 L N 0.956 122.223 121.223 0.073 0.000 2.549 8 L HA 0.738 nan 4.340 nan 0.000 0.259 8 L C -0.611 176.275 176.870 0.027 0.000 0.934 8 L CA -0.973 53.919 54.840 0.086 0.000 0.865 8 L CB 1.992 44.114 42.059 0.103 0.000 1.352 8 L HN 0.346 8.596 8.230 0.033 0.000 0.410 9 K N 5.920 126.329 120.400 0.015 0.000 3.999 9 K HA -0.508 nan 4.320 nan 0.000 0.269 9 K C -0.540 176.047 176.600 -0.021 0.000 0.686 9 K CA 2.315 58.597 56.287 -0.008 0.000 1.053 9 K CB -0.501 31.991 32.500 -0.013 0.000 0.744 9 K HN 0.810 9.076 8.250 0.025 0.000 0.793 10 D N -1.026 119.361 120.400 -0.021 0.000 2.891 10 D HA 0.210 nan 4.640 nan 0.000 0.332 10 D C -2.093 174.191 176.300 -0.028 0.000 1.369 10 D CA -0.269 53.712 54.000 -0.031 0.000 0.827 10 D CB -0.098 40.684 40.800 -0.030 0.000 1.141 10 D HN -0.065 8.296 8.370 -0.016 0.000 0.464 11 A N -2.420 120.388 122.820 -0.021 0.000 2.586 11 A HA 0.738 nan 4.320 nan 0.000 0.291 11 A C -3.360 174.221 177.584 -0.005 0.000 1.062 11 A CA -0.045 51.984 52.037 -0.013 0.000 0.666 11 A CB 3.413 22.406 19.000 -0.011 0.000 1.281 11 A HN 0.246 8.386 8.150 -0.018 0.000 0.421 12 V N -0.784 119.129 119.914 -0.000 0.000 2.709 12 V HA 0.942 nan 4.120 nan 0.000 0.308 12 V C -2.503 173.582 176.094 -0.014 0.000 1.062 12 V CA -2.185 60.119 62.300 0.006 0.000 0.901 12 V CB 3.314 35.157 31.823 0.034 0.000 1.003 12 V HN 0.223 8.413 8.190 0.000 0.000 0.425 13 I N 8.403 128.961 120.570 -0.020 0.000 2.465 13 I HA 0.806 nan 4.170 nan 0.000 0.291 13 I C -1.558 174.538 176.117 -0.035 0.000 1.014 13 I CA -0.992 60.282 61.300 -0.042 0.000 1.093 13 I CB 2.884 40.861 38.000 -0.039 0.000 1.267 13 I HN 0.306 8.510 8.210 -0.011 0.000 0.431 14 M N 5.572 125.144 119.600 -0.046 0.000 2.395 14 M HA 0.839 nan 4.480 nan 0.000 0.307 14 M C -2.371 173.907 176.300 -0.037 0.000 1.091 14 M CA -1.042 54.245 55.300 -0.022 0.000 0.919 14 M CB 4.042 36.652 32.600 0.016 0.000 1.662 14 M HN 0.803 9.046 8.290 -0.079 0.000 0.440 15 A N 1.044 123.848 122.820 -0.026 0.000 2.594 15 A HA 0.936 nan 4.320 nan 0.000 0.295 15 A C -2.665 174.906 177.584 -0.022 0.000 1.071 15 A CA -0.560 51.458 52.037 -0.032 0.000 0.685 15 A CB 3.735 22.713 19.000 -0.037 0.000 1.285 15 A HN 0.634 8.773 8.150 -0.018 0.000 0.405 16 T N -3.855 110.683 114.554 -0.028 0.000 2.816 16 T HA 0.819 nan 4.350 nan 0.000 0.299 16 T C -1.712 172.975 174.700 -0.022 0.000 1.230 16 T CA -1.645 60.443 62.100 -0.019 0.000 1.007 16 T CB 3.321 72.172 68.868 -0.030 0.000 1.289 16 T HN 0.378 8.596 8.240 -0.037 0.000 0.508 17 E N 0.928 121.122 120.200 -0.009 0.000 2.601 17 E HA 0.803 nan 4.350 nan 0.000 0.250 17 E C -0.296 176.296 176.600 -0.013 0.000 1.099 17 E CA -1.922 54.473 56.400 -0.009 0.000 0.968 17 E CB 2.095 31.797 29.700 0.004 0.000 1.290 17 E HN -0.231 8.129 8.360 0.001 0.000 0.505 18 R N -5.298 115.197 120.500 -0.008 0.000 2.579 18 R HA 0.256 nan 4.340 nan 0.000 0.386 18 R C -0.646 175.658 176.300 0.008 0.000 1.065 18 R CA -0.988 55.107 56.100 -0.009 0.000 1.143 18 R CB 0.742 31.025 30.300 -0.028 0.000 1.357 18 R HN 0.220 8.488 8.270 -0.003 0.000 0.644 19 R N 2.115 122.624 120.500 0.015 0.000 2.254 19 R HA 0.558 nan 4.340 nan 0.000 0.318 19 R C -2.046 174.270 176.300 0.027 0.000 1.031 19 R CA -0.173 55.940 56.100 0.021 0.000 0.905 19 R CB 2.028 32.339 30.300 0.017 0.000 1.050 19 R HN 0.022 8.637 8.270 0.014 -0.337 0.456 20 V N 6.569 126.505 119.914 0.037 0.000 2.384 20 V HA 0.606 nan 4.120 nan 0.000 0.287 20 V C -2.868 173.220 176.094 -0.009 0.000 1.020 20 V CA -1.964 60.359 62.300 0.040 0.000 0.850 20 V CB 2.846 34.720 31.823 0.084 0.000 0.987 20 V HN 0.734 8.952 8.190 0.047 0.000 0.436 21 T N 8.030 122.572 114.554 -0.021 0.000 2.930 21 T HA 0.643 nan 4.350 nan 0.000 0.290 21 T C -1.500 173.167 174.700 -0.055 0.000 1.052 21 T CA -1.923 60.139 62.100 -0.064 0.000 1.017 21 T CB 1.927 70.788 68.868 -0.012 0.000 1.137 21 T HN 0.238 8.481 8.240 0.005 0.000 0.511 22 M N 5.748 125.303 119.600 -0.074 0.000 2.182 22 M HA 0.282 nan 4.480 nan 0.000 0.285 22 M C -0.802 175.539 176.300 0.069 0.000 0.956 22 M CA -0.513 54.781 55.300 -0.011 0.000 0.878 22 M CB -0.514 32.060 32.600 -0.043 0.000 1.373 22 M HN 0.568 8.668 8.290 -0.111 0.124 0.393 23 E N 2.611 122.844 120.200 0.056 0.000 3.010 23 E HA -0.558 nan 4.350 nan 0.000 0.383 23 E C -0.050 176.596 176.600 0.077 0.000 1.454 23 E CA 2.538 58.978 56.400 0.066 0.000 1.171 23 E CB -1.739 28.006 29.700 0.075 0.000 1.619 23 E HN 0.791 9.174 8.360 0.039 0.000 0.517 24 N N 0.987 119.748 118.700 0.101 0.000 2.322 24 N HA -0.011 nan 4.740 nan 0.000 0.181 24 N C -0.130 175.483 175.510 0.173 0.000 1.088 24 N CA 0.499 53.609 53.050 0.101 0.000 0.885 24 N CB 0.706 39.237 38.487 0.073 0.000 1.013 24 N HN 0.093 8.540 8.380 0.111 0.000 0.472 25 F N 4.200 124.145 119.950 -0.009 0.000 2.509 25 F HA 0.074 nan 4.527 nan 0.000 0.350 25 F C -1.582 174.199 175.800 -0.032 0.000 1.220 25 F CA -2.885 55.102 58.000 -0.022 0.000 1.151 25 F CB -0.913 38.071 39.000 -0.027 0.000 1.379 25 F HN -0.527 7.899 8.300 0.270 0.035 0.610 26 I N 8.021 128.685 120.570 0.156 0.000 2.471 26 I HA -0.054 nan 4.170 nan 0.000 0.294 26 I C -1.467 174.460 176.117 -0.316 0.000 1.123 26 I CA 0.121 61.379 61.300 -0.069 0.000 1.336 26 I CB -0.359 37.653 38.000 0.020 0.000 1.430 26 I HN -0.070 8.323 8.210 0.306 0.000 0.533 27 M N 7.785 126.977 119.600 -0.680 0.000 2.435 27 M HA -0.050 nan 4.480 nan 0.000 0.265 27 M C -0.450 175.374 176.300 -0.794 0.000 1.104 27 M CA 1.124 55.841 55.300 -0.973 0.000 1.140 27 M CB 1.191 33.020 32.600 -1.286 0.000 1.372 27 M HN -0.124 7.835 8.290 -0.553 0.000 0.456 28 H N -1.546 117.426 119.070 -0.163 0.000 2.823 28 H HA 0.391 nan 4.556 nan 0.000 0.332 28 H C -0.896 174.401 175.328 -0.052 0.000 0.980 28 H CA -0.816 55.181 56.048 -0.085 0.000 1.286 28 H CB 1.458 31.178 29.762 -0.071 0.000 1.541 28 H HN -0.178 7.954 8.280 -0.246 0.000 0.521 29 K N 4.308 124.751 120.400 0.073 0.000 2.228 29 K HA -0.102 nan 4.320 nan 0.000 0.202 29 K C -0.435 176.187 176.600 0.037 0.000 1.051 29 K CA 2.539 58.850 56.287 0.040 0.000 0.960 29 K CB 0.545 33.063 32.500 0.029 0.000 0.743 29 K HN 0.490 8.787 8.250 0.078 0.000 0.458 30 N N -2.582 116.145 118.700 0.046 0.000 2.664 30 N HA 0.163 nan 4.740 nan 0.000 0.257 30 N C -1.011 174.500 175.510 0.002 0.000 1.108 30 N CA -0.190 52.870 53.050 0.017 0.000 0.822 30 N CB 1.078 39.570 38.487 0.008 0.000 1.199 30 N HN -0.654 7.769 8.380 0.072 0.000 0.529 31 G N 1.536 110.335 108.800 -0.001 0.000 2.671 31 G HA2 0.248 nan 3.960 nan 0.000 0.275 31 G HA3 0.248 nan 3.960 nan 0.000 0.275 31 G C -2.785 172.090 174.900 -0.042 0.000 1.368 31 G CA -0.814 44.276 45.100 -0.016 0.000 1.044 31 G HN 0.285 8.579 8.290 0.007 0.000 0.543 32 K N -0.933 119.433 120.400 -0.057 0.000 2.482 32 K HA 0.235 nan 4.320 nan 0.000 0.251 32 K C -1.016 175.402 176.600 -0.302 0.000 0.936 32 K CA -1.120 55.046 56.287 -0.202 0.000 0.791 32 K CB 1.758 34.116 32.500 -0.238 0.000 1.213 32 K HN -0.269 7.982 8.250 0.001 0.000 0.428 33 K N 3.087 123.263 120.400 -0.373 0.000 2.438 33 K HA 0.109 nan 4.320 nan 0.000 0.206 33 K C -1.920 174.442 176.600 -0.397 0.000 1.081 33 K CA 0.178 56.312 56.287 -0.255 0.000 1.053 33 K CB 1.463 33.925 32.500 -0.063 0.000 0.908 33 K HN 0.587 8.645 8.250 -0.319 0.000 0.556 34 L N -0.525 120.321 121.223 -0.629 0.000 2.305 34 L HA 0.484 nan 4.340 nan 0.000 0.284 34 L C -1.460 175.075 176.870 -0.558 0.000 1.013 34 L CA -0.522 54.098 54.840 -0.367 0.000 0.819 34 L CB 1.470 43.438 42.059 -0.152 0.000 1.227 34 L HN -0.651 7.167 8.230 -0.686 0.000 0.417 35 F N 5.585 125.580 119.950 0.076 0.000 2.565 35 F HA 0.366 nan 4.527 nan 0.000 0.313 35 F C -1.520 174.237 175.800 -0.073 0.000 1.091 35 F CA -1.359 56.646 58.000 0.010 0.000 0.915 35 F CB 3.936 42.919 39.000 -0.028 0.000 1.208 35 F HN 0.793 9.225 8.300 0.221 0.000 0.453 36 Q N 2.432 122.153 119.800 -0.132 0.000 2.299 36 Q HA 0.418 nan 4.340 nan 0.000 0.246 36 Q C -1.120 174.746 176.000 -0.223 0.000 0.935 36 Q CA 0.507 55.939 55.803 -0.620 0.000 0.887 36 Q CB 1.117 29.204 28.738 -1.085 0.000 1.223 36 Q HN 0.282 8.518 8.270 -0.057 0.000 0.439 37 I N 3.826 124.285 120.570 -0.184 0.000 4.557 37 I HA 0.157 nan 4.170 nan 0.000 0.333 37 I C -1.951 174.107 176.117 -0.098 0.000 1.332 37 I CA -0.398 60.842 61.300 -0.100 0.000 1.240 37 I CB 1.586 39.559 38.000 -0.046 0.000 1.312 37 I HN 0.804 8.890 8.210 -0.208 0.000 0.457 38 D N -2.292 118.036 120.400 -0.120 0.000 2.783 38 D HA 0.091 nan 4.640 nan 0.000 0.253 38 D C -0.033 176.198 176.300 -0.114 0.000 1.206 38 D CA -0.059 53.886 54.000 -0.091 0.000 0.740 38 D CB 2.420 43.194 40.800 -0.044 0.000 1.313 38 D HN -0.819 7.450 8.370 -0.168 0.000 0.427 39 T N -1.689 112.769 114.554 -0.160 0.000 2.701 39 T HA -0.299 nan 4.350 nan 0.000 0.265 39 T C 0.177 174.657 174.700 -0.367 0.000 1.032 39 T CA 2.759 64.662 62.100 -0.327 0.000 1.158 39 T CB -0.176 68.399 68.868 -0.490 0.000 0.854 39 T HN 0.421 8.580 8.240 -0.134 0.000 0.463 40 Y N -2.282 118.062 120.300 0.074 0.000 2.672 40 Y HA 0.430 nan 4.550 nan 0.000 0.272 40 Y C -2.183 173.796 175.900 0.131 0.000 1.055 40 Y CA -2.235 55.933 58.100 0.113 0.000 1.151 40 Y CB -0.387 38.123 38.460 0.084 0.000 1.190 40 Y HN -0.574 7.709 8.280 0.035 0.019 0.574 41 T N -0.138 114.558 114.554 0.236 0.000 3.012 41 T HA 0.637 nan 4.350 nan 0.000 0.330 41 T C -2.328 172.488 174.700 0.193 0.000 1.321 41 T CA -1.113 61.113 62.100 0.210 0.000 1.067 41 T CB 3.001 71.946 68.868 0.128 0.000 1.235 41 T HN 0.313 8.550 8.240 0.146 0.090 0.479 42 G N 3.218 112.176 108.800 0.263 0.000 2.605 42 G HA2 1.057 nan 3.960 nan 0.000 0.296 42 G HA3 1.057 nan 3.960 nan 0.000 0.296 42 G C -3.555 171.464 174.900 0.199 0.000 1.304 42 G CA -1.440 43.832 45.100 0.287 0.000 0.941 42 G HN 0.534 8.969 8.290 0.241 0.000 0.475 43 M N -0.548 119.172 119.600 0.199 0.000 2.433 43 M HA 0.739 nan 4.480 nan 0.000 0.290 43 M C -2.580 173.845 176.300 0.208 0.000 1.173 43 M CA -0.903 54.498 55.300 0.168 0.000 0.905 43 M CB 4.709 37.382 32.600 0.121 0.000 1.692 43 M HN 0.805 9.236 8.290 0.234 0.000 0.462 44 T N 1.786 116.434 114.554 0.157 0.000 2.797 44 T HA 0.792 nan 4.350 nan 0.000 0.279 44 T C -1.656 173.132 174.700 0.148 0.000 0.991 44 T CA -2.188 59.996 62.100 0.140 0.000 0.979 44 T CB 1.557 70.474 68.868 0.081 0.000 0.943 44 T HN 0.814 9.132 8.240 0.129 0.000 0.444 45 I N 6.879 127.564 120.570 0.192 0.000 2.488 45 I HA 0.497 nan 4.170 nan 0.000 0.299 45 I C -1.889 174.295 176.117 0.111 0.000 0.984 45 I CA -1.061 60.340 61.300 0.169 0.000 1.250 45 I CB 2.422 40.593 38.000 0.285 0.000 1.389 45 I HN 0.416 8.751 8.210 0.208 0.000 0.488 46 A N 4.919 127.790 122.820 0.084 0.000 2.512 46 A HA 0.275 nan 4.320 nan 0.000 0.294 46 A C -2.269 175.350 177.584 0.058 0.000 1.054 46 A CA 0.056 52.134 52.037 0.068 0.000 0.756 46 A CB 2.393 21.431 19.000 0.063 0.000 1.293 46 A HN 0.036 8.231 8.150 0.076 0.000 0.395 47 G N 0.537 109.370 108.800 0.054 0.000 2.270 47 G HA2 -0.104 nan 3.960 nan 0.000 0.268 47 G HA3 -0.104 nan 3.960 nan 0.000 0.268 47 G C -2.202 172.725 174.900 0.046 0.000 1.312 47 G CA -0.104 45.025 45.100 0.048 0.000 1.050 47 G HN -0.252 8.071 8.290 0.055 0.000 0.474 48 L N 3.358 124.607 121.223 0.043 0.000 2.597 48 L HA 0.115 nan 4.340 nan 0.000 0.271 48 L C 1.419 178.310 176.870 0.036 0.000 1.157 48 L CA -0.308 54.553 54.840 0.036 0.000 0.928 48 L CB 0.346 42.422 42.059 0.029 0.000 1.216 48 L HN -0.235 8.022 8.230 0.045 0.000 0.481 49 V N 6.036 125.971 119.914 0.034 0.000 2.236 49 V HA -0.527 nan 4.120 nan 0.000 0.255 49 V C 1.711 177.813 176.094 0.012 0.000 1.068 49 V CA 3.378 65.696 62.300 0.030 0.000 1.044 49 V CB -2.106 29.734 31.823 0.027 0.000 0.653 49 V HN 0.414 8.625 8.190 0.035 0.000 0.448 50 G N -1.010 107.795 108.800 0.008 0.000 2.672 50 G HA2 -0.410 nan 3.960 nan 0.000 0.218 50 G HA3 -0.410 nan 3.960 nan 0.000 0.218 50 G C 1.115 176.013 174.900 -0.003 0.000 1.238 50 G CA 2.757 47.854 45.100 -0.005 0.000 0.791 50 G HN 0.351 8.648 8.290 0.012 0.000 0.606 51 D N 2.605 123.022 120.400 0.029 0.000 2.116 51 D HA -0.331 nan 4.640 nan 0.000 0.193 51 D C 2.233 178.562 176.300 0.049 0.000 0.998 51 D CA 3.040 57.102 54.000 0.105 0.000 0.836 51 D CB -0.540 40.358 40.800 0.163 0.000 0.951 51 D HN -0.616 7.769 8.370 0.025 0.000 0.449 52 A N -0.430 122.400 122.820 0.016 0.000 1.859 52 A HA -0.436 nan 4.320 nan 0.000 0.217 52 A C 2.239 179.754 177.584 -0.115 0.000 1.198 52 A CA 3.183 55.204 52.037 -0.027 0.000 0.629 52 A CB -0.779 18.235 19.000 0.023 0.000 0.830 52 A HN -0.054 8.115 8.150 0.032 0.000 0.446 53 Q N -1.977 117.757 119.800 -0.110 0.000 2.014 53 Q HA -0.436 nan 4.340 nan 0.000 0.207 53 Q C 2.326 178.179 176.000 -0.245 0.000 0.993 53 Q CA 3.358 59.048 55.803 -0.188 0.000 0.850 53 Q CB -0.086 28.582 28.738 -0.118 0.000 0.916 53 Q HN -0.131 8.106 8.270 -0.056 0.000 0.417 54 V N 0.697 120.474 119.914 -0.228 0.000 2.469 54 V HA -0.357 nan 4.120 nan 0.000 0.251 54 V C 1.587 177.311 176.094 -0.617 0.000 1.064 54 V CA 3.592 65.658 62.300 -0.390 0.000 1.066 54 V CB -0.573 31.042 31.823 -0.347 0.000 0.667 54 V HN -0.588 7.510 8.190 -0.153 0.000 0.461 55 L N -0.851 120.106 121.223 -0.444 0.000 2.093 55 L HA -0.225 nan 4.340 nan 0.000 0.208 55 L C 1.789 178.479 176.870 -0.300 0.000 1.085 55 L CA 3.121 57.700 54.840 -0.436 0.000 0.755 55 L CB -0.562 41.279 42.059 -0.363 0.000 0.904 55 L HN -0.273 7.697 8.230 -0.300 0.080 0.435 56 V N 0.045 119.777 119.914 -0.304 0.000 2.358 56 V HA -0.527 nan 4.120 nan 0.000 0.246 56 V C 1.684 177.641 176.094 -0.228 0.000 1.047 56 V CA 3.884 65.997 62.300 -0.310 0.000 1.035 56 V CB -0.582 30.891 31.823 -0.583 0.000 0.658 56 V HN 0.128 8.044 8.190 -0.315 0.085 0.452 57 R N -0.424 119.947 120.500 -0.214 0.000 2.080 57 R HA -0.429 nan 4.340 nan 0.000 0.236 57 R C 2.277 178.627 176.300 0.084 0.000 1.137 57 R CA 4.168 60.222 56.100 -0.077 0.000 0.943 57 R CB -0.298 29.975 30.300 -0.044 0.000 0.846 57 R HN -0.245 7.858 8.270 -0.280 0.000 0.431 58 Y N -0.955 119.280 120.300 -0.108 0.000 2.070 58 Y HA -0.318 nan 4.550 nan 0.000 0.280 58 Y C 2.539 178.379 175.900 -0.099 0.000 1.148 58 Y CA 1.114 59.158 58.100 -0.093 0.000 1.125 58 Y CB -0.893 37.506 38.460 -0.103 0.000 0.975 58 Y HN -0.276 7.994 8.280 -0.016 0.000 0.492 59 M N -1.129 118.506 119.600 0.058 0.000 2.089 59 M HA -0.524 nan 4.480 nan 0.000 0.257 59 M C 2.055 178.332 176.300 -0.038 0.000 1.071 59 M CA 2.281 57.566 55.300 -0.026 0.000 1.096 59 M CB -0.736 31.822 32.600 -0.071 0.000 1.330 59 M HN -0.247 8.064 8.290 0.035 0.000 0.403 60 K N -1.247 119.126 120.400 -0.044 0.000 1.978 60 K HA -0.451 nan 4.320 nan 0.000 0.214 60 K C 1.869 178.452 176.600 -0.029 0.000 1.049 60 K CA 3.626 59.882 56.287 -0.051 0.000 0.939 60 K CB -0.003 32.457 32.500 -0.067 0.000 0.721 60 K HN -0.042 8.176 8.250 -0.055 -0.001 0.441 61 A N -2.159 120.655 122.820 -0.009 0.000 1.892 61 A HA -0.316 nan 4.320 nan 0.000 0.218 61 A C 2.152 179.731 177.584 -0.009 0.000 1.188 61 A CA 3.211 55.243 52.037 -0.008 0.000 0.631 61 A CB -0.914 18.084 19.000 -0.003 0.000 0.822 61 A HN -0.098 8.056 8.150 0.006 0.000 0.447 62 E N -1.065 119.127 120.200 -0.012 0.000 2.085 62 E HA -0.295 nan 4.350 nan 0.000 0.194 62 E C 2.363 178.969 176.600 0.010 0.000 0.994 62 E CA 2.620 59.015 56.400 -0.009 0.000 0.801 62 E CB -0.225 29.460 29.700 -0.025 0.000 0.743 62 E HN 0.067 8.422 8.360 -0.007 0.000 0.453 63 L N -1.085 120.123 121.223 -0.025 0.000 2.027 63 L HA -0.325 nan 4.340 nan 0.000 0.206 63 L C 1.994 178.880 176.870 0.028 0.000 1.074 63 L CA 3.369 58.184 54.840 -0.042 0.000 0.745 63 L CB -0.414 41.599 42.059 -0.077 0.000 0.898 63 L HN 0.056 8.265 8.230 -0.035 0.000 0.433 64 E N -0.036 120.172 120.200 0.014 0.000 2.051 64 E HA -0.405 nan 4.350 nan 0.000 0.192 64 E C 2.490 179.120 176.600 0.050 0.000 0.991 64 E CA 3.395 59.809 56.400 0.023 0.000 0.799 64 E CB 0.065 29.764 29.700 -0.001 0.000 0.748 64 E HN -0.554 7.802 8.360 -0.007 0.000 0.449 65 L N -0.533 120.718 121.223 0.047 0.000 2.012 65 L HA -0.411 nan 4.340 nan 0.000 0.210 65 L C 1.351 178.272 176.870 0.085 0.000 1.073 65 L CA 3.386 58.254 54.840 0.045 0.000 0.748 65 L CB -0.415 41.661 42.059 0.028 0.000 0.891 65 L HN 0.020 8.269 8.230 0.032 0.000 0.431 66 Y N -1.092 119.193 120.300 -0.026 0.000 2.081 66 Y HA -0.592 nan 4.550 nan 0.000 0.280 66 Y C 1.464 177.355 175.900 -0.014 0.000 1.163 66 Y CA 3.815 61.902 58.100 -0.021 0.000 1.135 66 Y CB -0.286 38.160 38.460 -0.023 0.000 0.970 66 Y HN -0.474 7.932 8.280 0.211 0.000 0.498 67 R N -1.284 119.401 120.500 0.308 0.000 2.096 67 R HA -0.498 nan 4.340 nan 0.000 0.240 67 R C 2.526 178.865 176.300 0.065 0.000 1.139 67 R CA 3.719 59.934 56.100 0.191 0.000 0.952 67 R CB -0.269 30.104 30.300 0.121 0.000 0.854 67 R HN -0.201 8.242 8.270 0.289 0.000 0.436 68 L N -1.541 119.704 121.223 0.038 0.000 2.046 68 L HA -0.256 nan 4.340 nan 0.000 0.208 68 L C 2.513 179.367 176.870 -0.027 0.000 1.077 68 L CA 2.945 57.787 54.840 0.004 0.000 0.747 68 L CB -0.406 41.654 42.059 0.002 0.000 0.896 68 L HN -0.234 8.029 8.230 0.054 0.000 0.432 69 Q N -2.572 117.195 119.800 -0.056 0.000 2.245 69 Q HA -0.200 nan 4.340 nan 0.000 0.201 69 Q C 1.692 177.604 176.000 -0.146 0.000 0.955 69 Q CA 2.142 57.887 55.803 -0.096 0.000 0.870 69 Q CB 0.503 29.173 28.738 -0.113 0.000 0.945 69 Q HN -0.304 7.942 8.270 -0.040 0.000 0.461 70 R N -3.470 116.909 120.500 -0.203 0.000 2.397 70 R HA 0.064 nan 4.340 nan 0.000 0.241 70 R C -0.179 176.068 176.300 -0.090 0.000 0.914 70 R CA -0.398 55.566 56.100 -0.227 0.000 1.071 70 R CB 0.790 30.783 30.300 -0.513 0.000 1.116 70 R HN 0.174 8.327 8.270 -0.194 0.000 0.524 71 R N -3.147 117.330 120.500 -0.040 0.000 4.000 71 R HA -0.375 nan 4.340 nan 0.000 0.348 71 R C -1.682 174.640 176.300 0.036 0.000 1.204 71 R CA 1.134 57.235 56.100 0.001 0.000 0.987 71 R CB -1.590 28.705 30.300 -0.008 0.000 1.446 71 R HN -0.328 7.870 8.270 -0.045 0.045 0.555 72 V N -3.851 116.105 119.914 0.069 0.000 3.178 72 V HA 0.200 nan 4.120 nan 0.000 0.302 72 V C -2.143 174.070 176.094 0.199 0.000 1.262 72 V CA -2.191 60.178 62.300 0.116 0.000 1.030 72 V CB 3.560 35.444 31.823 0.102 0.000 1.074 72 V HN -0.467 7.694 8.190 0.062 0.066 0.438 73 N N 3.180 121.986 118.700 0.177 0.000 2.530 73 N HA 0.078 nan 4.740 nan 0.000 0.273 73 N C -0.908 174.677 175.510 0.126 0.000 1.173 73 N CA 0.226 53.372 53.050 0.160 0.000 0.967 73 N CB 0.582 39.163 38.487 0.157 0.000 1.109 73 N HN 0.020 8.493 8.380 0.156 0.000 0.453 74 M N 2.299 121.856 119.600 -0.072 0.000 2.217 74 M HA 0.170 nan 4.480 nan 0.000 0.352 74 M C -1.828 174.378 176.300 -0.158 0.000 1.376 74 M CA -1.450 53.628 55.300 -0.369 0.000 1.107 74 M CB 0.566 32.661 32.600 -0.842 0.000 1.723 74 M HN 0.117 8.355 8.290 -0.086 0.000 0.461 75 P HA 0.046 nan 4.420 nan 0.000 0.267 75 P C -0.074 177.160 177.300 -0.111 0.000 1.200 75 P CA -0.482 62.592 63.100 -0.044 0.000 0.772 75 P CB 0.620 32.303 31.700 -0.028 0.000 0.855 76 I N 2.827 123.363 120.570 -0.058 0.000 2.163 76 I HA -0.507 nan 4.170 nan 0.000 0.243 76 I C 1.753 177.614 176.117 -0.426 0.000 1.085 76 I CA 3.157 64.383 61.300 -0.123 0.000 1.347 76 I CB -0.812 37.265 38.000 0.127 0.000 1.044 76 I HN -0.094 8.338 8.210 0.039 -0.198 0.408 77 E N -0.579 119.357 120.200 -0.440 0.000 2.204 77 E HA -0.383 nan 4.350 nan 0.000 0.195 77 E C 1.842 178.203 176.600 -0.399 0.000 0.990 77 E CA 3.259 59.321 56.400 -0.563 0.000 0.821 77 E CB -0.249 29.305 29.700 -0.244 0.000 0.750 77 E HN 0.242 8.413 8.360 -0.316 0.000 0.477 78 A N -0.280 122.376 122.820 -0.272 0.000 1.855 78 A HA -0.193 nan 4.320 nan 0.000 0.215 78 A C 1.840 179.270 177.584 -0.256 0.000 1.191 78 A CA 3.096 55.003 52.037 -0.217 0.000 0.613 78 A CB -1.042 17.843 19.000 -0.192 0.000 0.829 78 A HN -0.617 7.260 8.150 -0.237 0.131 0.442 79 V N -0.724 119.018 119.914 -0.286 0.000 2.332 79 V HA -0.484 nan 4.120 nan 0.000 0.248 79 V C 1.385 177.319 176.094 -0.266 0.000 1.055 79 V CA 3.182 65.329 62.300 -0.255 0.000 1.038 79 V CB -0.890 30.806 31.823 -0.212 0.000 0.651 79 V HN -0.020 8.001 8.190 -0.282 0.000 0.450 80 A N -2.203 120.374 122.820 -0.405 0.000 1.865 80 A HA -0.404 nan 4.320 nan 0.000 0.217 80 A C 1.931 179.356 177.584 -0.265 0.000 1.191 80 A CA 3.924 55.709 52.037 -0.420 0.000 0.623 80 A CB -0.895 17.576 19.000 -0.881 0.000 0.826 80 A HN 0.293 8.136 8.150 -0.510 0.000 0.444 81 T N 2.962 117.361 114.554 -0.258 0.000 2.684 81 T HA -0.344 nan 4.350 nan 0.000 0.267 81 T C 1.783 176.413 174.700 -0.116 0.000 1.036 81 T CA 4.649 66.657 62.100 -0.153 0.000 1.148 81 T CB -0.544 68.246 68.868 -0.129 0.000 0.863 81 T HN -0.288 7.755 8.240 -0.329 0.000 0.436 82 L N 1.623 122.770 121.223 -0.127 0.000 1.989 82 L HA -0.285 nan 4.340 nan 0.000 0.211 82 L C 1.238 178.054 176.870 -0.090 0.000 1.071 82 L CA 3.278 58.060 54.840 -0.096 0.000 0.749 82 L CB -0.466 41.528 42.059 -0.107 0.000 0.890 82 L HN 0.128 8.264 8.230 -0.157 0.000 0.431 83 L N -1.901 119.255 121.223 -0.110 0.000 2.012 83 L HA -0.430 nan 4.340 nan 0.000 0.210 83 L C 2.009 178.828 176.870 -0.084 0.000 1.073 83 L CA 2.687 57.465 54.840 -0.103 0.000 0.748 83 L CB -1.585 40.407 42.059 -0.110 0.000 0.891 83 L HN 0.110 8.259 8.230 -0.135 0.000 0.431 84 S N -0.804 114.849 115.700 -0.079 0.000 2.359 84 S HA -0.500 nan 4.470 nan 0.000 0.223 84 S C 2.027 176.601 174.600 -0.044 0.000 1.039 84 S CA 4.067 62.234 58.200 -0.054 0.000 1.042 84 S CB -0.291 62.878 63.200 -0.052 0.000 0.915 84 S HN 0.474 8.616 8.310 -0.099 0.108 0.439 85 N N 1.576 120.248 118.700 -0.046 0.000 2.104 85 N HA -0.377 nan 4.740 nan 0.000 0.190 85 N C 2.593 178.091 175.510 -0.021 0.000 1.024 85 N CA 3.556 56.587 53.050 -0.032 0.000 0.853 85 N CB -0.015 38.453 38.487 -0.031 0.000 1.008 85 N HN -0.025 8.321 8.380 -0.057 0.000 0.424 86 M N -0.314 119.269 119.600 -0.029 0.000 2.065 86 M HA -0.467 nan 4.480 nan 0.000 0.259 86 M C 1.919 178.229 176.300 0.017 0.000 1.069 86 M CA 4.199 59.491 55.300 -0.013 0.000 1.110 86 M CB 0.134 32.700 32.600 -0.056 0.000 1.328 86 M HN -0.098 8.165 8.290 -0.045 0.000 0.405 87 L N -3.275 117.941 121.223 -0.012 0.000 2.027 87 L HA -0.339 nan 4.340 nan 0.000 0.206 87 L C 2.618 179.506 176.870 0.030 0.000 1.074 87 L CA 3.157 58.016 54.840 0.032 0.000 0.745 87 L CB -0.491 41.567 42.059 -0.002 0.000 0.898 87 L HN -0.132 8.071 8.230 -0.045 0.000 0.433 88 N N -0.983 117.711 118.700 -0.010 0.000 2.120 88 N HA -0.370 nan 4.740 nan 0.000 0.188 88 N C 2.115 177.597 175.510 -0.046 0.000 1.024 88 N CA 3.357 56.382 53.050 -0.041 0.000 0.852 88 N CB 0.004 38.463 38.487 -0.046 0.000 1.003 88 N HN 0.117 8.488 8.380 -0.016 0.000 0.424 89 Q N -1.675 118.117 119.800 -0.014 0.000 2.376 89 Q HA -0.202 nan 4.340 nan 0.000 0.211 89 Q C 0.544 176.549 176.000 0.009 0.000 0.986 89 Q CA 2.511 58.312 55.803 -0.003 0.000 0.886 89 Q CB 0.339 29.087 28.738 0.017 0.000 0.927 89 Q HN -0.435 7.832 8.270 -0.005 0.000 0.457 90 V N -1.291 118.637 119.914 0.023 0.000 2.991 90 V HA 0.348 nan 4.120 nan 0.000 0.355 90 V C 0.047 176.136 176.094 -0.008 0.000 1.384 90 V CA -1.357 60.964 62.300 0.036 0.000 1.171 90 V CB -0.193 31.693 31.823 0.105 0.000 1.190 90 V HN -0.515 7.517 8.190 0.033 0.178 0.540 91 K N 2.703 123.037 120.400 -0.110 0.000 2.218 91 K HA -0.289 nan 4.320 nan 0.000 0.205 91 K C 0.444 176.957 176.600 -0.144 0.000 1.046 91 K CA 2.940 59.119 56.287 -0.181 0.000 0.933 91 K CB -0.413 31.878 32.500 -0.348 0.000 0.728 91 K HN 0.259 8.336 8.250 -0.133 0.092 0.454 92 Y N -4.012 116.295 120.300 0.012 0.000 2.546 92 Y HA -0.038 nan 4.550 nan 0.000 0.287 92 Y C -0.190 175.704 175.900 -0.011 0.000 1.158 92 Y CA 0.344 58.445 58.100 0.001 0.000 1.307 92 Y CB 0.082 38.543 38.460 0.001 0.000 1.036 92 Y HN -0.434 7.745 8.280 -0.118 0.030 0.532 93 M N -1.004 118.656 119.600 0.101 0.000 4.125 93 M HA 0.192 nan 4.480 nan 0.000 0.476 93 M C -2.514 173.759 176.300 -0.046 0.000 1.980 93 M CA -1.215 54.097 55.300 0.020 0.000 0.547 93 M CB 1.924 34.526 32.600 0.002 0.000 1.434 93 M HN -0.333 7.830 8.290 0.066 0.166 0.548 94 P HA -0.080 nan 4.420 nan 0.000 0.269 94 P C -1.584 175.686 177.300 -0.050 0.000 1.211 94 P CA -0.028 63.075 63.100 0.005 0.000 0.781 94 P CB 0.469 32.191 31.700 0.037 0.000 0.877 95 Y N -0.697 119.599 120.300 -0.006 0.000 2.504 95 Y HA -0.019 nan 4.550 nan 0.000 0.351 95 Y C 0.049 175.943 175.900 -0.010 0.000 0.988 95 Y CA -0.499 57.592 58.100 -0.015 0.000 1.239 95 Y CB 0.043 38.486 38.460 -0.028 0.000 1.128 95 Y HN 0.148 8.611 8.280 0.306 0.000 0.525 96 M N 6.105 125.756 119.600 0.085 0.000 2.760 96 M HA -0.043 nan 4.480 nan 0.000 0.314 96 M C -1.603 174.741 176.300 0.074 0.000 1.582 96 M CA 1.103 56.442 55.300 0.064 0.000 1.484 96 M CB -1.812 30.808 32.600 0.033 0.000 1.621 96 M HN 0.186 8.701 8.290 0.033 -0.206 0.470 97 V N 3.392 123.353 119.914 0.078 0.000 3.258 97 V HA 0.636 nan 4.120 nan 0.000 0.299 97 V C -2.993 173.130 176.094 0.048 0.000 1.376 97 V CA -1.492 60.845 62.300 0.063 0.000 1.063 97 V CB 4.992 36.854 31.823 0.065 0.000 1.103 97 V HN 0.048 8.281 8.190 0.081 0.005 0.451 98 Q N 0.637 120.463 119.800 0.044 0.000 2.275 98 Q HA 0.563 nan 4.340 nan 0.000 0.266 98 Q C -1.968 174.060 176.000 0.045 0.000 1.002 98 Q CA -0.844 54.984 55.803 0.042 0.000 0.761 98 Q CB 3.492 32.257 28.738 0.044 0.000 1.255 98 Q HN 0.539 8.838 8.270 0.047 0.000 0.446 99 L N 4.847 126.094 121.223 0.040 0.000 2.334 99 L HA 0.677 nan 4.340 nan 0.000 0.276 99 L C -2.055 174.853 176.870 0.064 0.000 1.014 99 L CA -1.169 53.698 54.840 0.045 0.000 0.815 99 L CB 3.017 45.087 42.059 0.018 0.000 1.268 99 L HN 0.609 8.859 8.230 0.035 0.000 0.428 100 L N 3.226 124.496 121.223 0.078 0.000 2.372 100 L HA 0.667 nan 4.340 nan 0.000 0.274 100 L C -2.526 174.410 176.870 0.110 0.000 0.988 100 L CA -0.777 54.119 54.840 0.094 0.000 0.833 100 L CB 2.721 44.828 42.059 0.081 0.000 1.236 100 L HN -0.134 8.143 8.230 0.080 0.000 0.410 101 V N 7.873 127.871 119.914 0.140 0.000 2.407 101 V HA 0.792 nan 4.120 nan 0.000 0.291 101 V C -2.058 174.164 176.094 0.213 0.000 1.018 101 V CA -2.742 59.643 62.300 0.143 0.000 0.842 101 V CB 3.229 35.100 31.823 0.079 0.000 0.996 101 V HN 0.669 8.962 8.190 0.171 0.000 0.426 102 G N 7.646 116.558 108.800 0.186 0.000 2.473 102 G HA2 0.904 nan 3.960 nan 0.000 0.321 102 G HA3 0.904 nan 3.960 nan 0.000 0.321 102 G C -2.520 172.504 174.900 0.207 0.000 1.200 102 G CA -1.859 43.363 45.100 0.203 0.000 0.963 102 G HN 0.634 9.023 8.290 0.166 0.000 0.483 103 G N -1.460 107.472 108.800 0.219 0.000 2.322 103 G HA2 0.505 nan 3.960 nan 0.000 0.295 103 G HA3 0.505 nan 3.960 nan 0.000 0.295 103 G C -3.503 171.513 174.900 0.194 0.000 1.369 103 G CA 0.610 45.837 45.100 0.212 0.000 0.821 103 G HN 0.437 8.864 8.290 0.229 0.000 0.536 104 I N -0.599 120.067 120.570 0.160 0.000 2.529 104 I HA 0.543 nan 4.170 nan 0.000 0.284 104 I C -2.345 173.793 176.117 0.035 0.000 1.088 104 I CA -2.178 59.162 61.300 0.067 0.000 1.062 104 I CB 2.035 40.028 38.000 -0.012 0.000 1.218 104 I HN -0.255 8.071 8.210 0.194 0.000 0.442 105 D N 7.391 127.842 120.400 0.085 0.000 3.016 105 D HA 0.034 nan 4.640 nan 0.000 0.237 105 D C 0.733 177.034 176.300 0.002 0.000 1.275 105 D CA 0.708 54.743 54.000 0.059 0.000 1.231 105 D CB -0.563 40.321 40.800 0.140 0.000 0.924 105 D HN 0.173 8.623 8.370 0.134 0.000 0.200 106 T N -1.126 113.460 114.554 0.052 0.000 3.007 106 T HA -0.006 nan 4.350 nan 0.000 0.270 106 T C -0.222 174.463 174.700 -0.025 0.000 1.107 106 T CA 1.028 63.141 62.100 0.021 0.000 1.118 106 T CB -0.192 68.712 68.868 0.061 0.000 0.889 106 T HN 0.066 8.374 8.240 0.112 0.000 0.506 107 A N -0.049 122.728 122.820 -0.073 0.000 2.564 107 A HA 0.443 nan 4.320 nan 0.000 0.291 107 A C -3.590 173.783 177.584 -0.352 0.000 1.102 107 A CA -1.249 50.674 52.037 -0.191 0.000 0.660 107 A CB 0.635 19.516 19.000 -0.199 0.000 1.283 107 A HN -0.436 7.934 8.150 -0.026 -0.235 0.430 108 P HA 0.564 nan 4.420 nan 0.000 0.274 108 P C -1.605 175.411 177.300 -0.473 0.000 1.231 108 P CA 0.114 63.061 63.100 -0.255 0.000 0.790 108 P CB 0.591 32.216 31.700 -0.125 0.000 0.951 109 H N -1.633 117.480 119.070 0.071 0.000 3.046 109 H HA 0.343 nan 4.556 nan 0.000 0.361 109 H C -2.120 173.255 175.328 0.079 0.000 1.235 109 H CA -0.673 55.419 56.048 0.074 0.000 1.146 109 H CB 4.229 34.171 29.762 0.300 0.000 1.859 109 H HN 0.701 9.026 8.280 0.075 0.000 0.548 110 V N 1.051 121.009 119.914 0.073 0.000 2.671 110 V HA 0.430 nan 4.120 nan 0.000 0.292 110 V C -2.656 173.368 176.094 -0.116 0.000 1.115 110 V CA -0.453 61.889 62.300 0.070 0.000 0.918 110 V CB 2.075 33.907 31.823 0.014 0.000 1.036 110 V HN 0.556 8.640 8.190 -0.176 0.000 0.445 111 F N 8.186 128.155 119.950 0.033 0.000 2.492 111 F HA 0.802 nan 4.527 nan 0.000 0.327 111 F C -1.591 174.214 175.800 0.008 0.000 1.079 111 F CA -2.763 55.242 58.000 0.009 0.000 0.967 111 F CB 3.820 42.815 39.000 -0.008 0.000 1.169 111 F HN 1.013 9.500 8.300 0.494 0.109 0.472 112 S N 0.939 116.739 115.700 0.166 0.000 2.437 112 S HA 0.725 nan 4.470 nan 0.000 0.305 112 S C -1.401 173.260 174.600 0.103 0.000 1.109 112 S CA -1.632 56.629 58.200 0.103 0.000 1.099 112 S CB 0.727 63.960 63.200 0.055 0.000 1.004 112 S HN 0.489 8.879 8.310 0.133 0.000 0.475 113 I N 7.268 127.883 120.570 0.076 0.000 2.436 113 I HA 0.665 nan 4.170 nan 0.000 0.289 113 I C -1.882 174.253 176.117 0.030 0.000 1.010 113 I CA -2.520 58.808 61.300 0.046 0.000 1.098 113 I CB 1.983 39.997 38.000 0.024 0.000 1.266 113 I HN 0.977 9.231 8.210 0.073 0.000 0.434 114 D N 5.297 125.709 120.400 0.021 0.000 2.387 114 D HA 0.530 nan 4.640 nan 0.000 0.255 114 D C 0.423 176.733 176.300 0.017 0.000 1.081 114 D CA -1.522 52.489 54.000 0.018 0.000 0.994 114 D CB 1.379 42.187 40.800 0.012 0.000 1.127 114 D HN 0.529 8.911 8.370 0.020 0.000 0.513 115 A N -1.819 121.017 122.820 0.026 0.000 2.272 115 A HA -0.180 nan 4.320 nan 0.000 0.213 115 A C 0.183 177.782 177.584 0.026 0.000 1.183 115 A CA 2.130 54.192 52.037 0.041 0.000 0.719 115 A CB -0.899 18.133 19.000 0.053 0.000 0.771 115 A HN 0.580 8.746 8.150 0.027 0.000 0.484 116 A N -5.014 117.808 122.820 0.004 0.000 2.430 116 A HA 0.239 nan 4.320 nan 0.000 0.243 116 A C 0.299 177.868 177.584 -0.025 0.000 1.254 116 A CA -0.814 51.209 52.037 -0.022 0.000 0.914 116 A CB 0.544 19.526 19.000 -0.030 0.000 0.998 116 A HN -0.299 8.050 8.150 0.005 -0.196 0.515 117 G N -0.892 107.900 108.800 -0.012 0.000 2.147 117 G HA2 -0.297 nan 3.960 nan 0.000 0.244 117 G HA3 -0.297 nan 3.960 nan 0.000 0.244 117 G C -0.365 174.528 174.900 -0.012 0.000 1.005 117 G CA 0.077 45.167 45.100 -0.017 0.000 0.713 117 G HN 0.226 8.344 8.290 -0.002 0.171 0.515 118 G N -1.366 107.431 108.800 -0.004 0.000 2.370 118 G HA2 0.141 nan 3.960 nan 0.000 0.272 118 G HA3 0.141 nan 3.960 nan 0.000 0.272 118 G C -2.530 172.383 174.900 0.021 0.000 1.208 118 G CA -0.618 44.484 45.100 0.004 0.000 0.856 118 G HN -0.438 8.086 8.290 -0.004 -0.235 0.500 119 S N 2.732 118.455 115.700 0.038 0.000 2.532 119 S HA 0.762 nan 4.470 nan 0.000 0.299 119 S C -1.351 173.322 174.600 0.122 0.000 1.105 119 S CA -1.604 56.648 58.200 0.087 0.000 1.018 119 S CB 1.762 65.001 63.200 0.066 0.000 1.021 119 S HN 0.081 8.409 8.310 0.030 0.000 0.483 120 V N 6.314 126.316 119.914 0.147 0.000 2.711 120 V HA 0.352 nan 4.120 nan 0.000 0.304 120 V C -2.568 173.505 176.094 -0.034 0.000 1.097 120 V CA -0.531 61.812 62.300 0.071 0.000 0.906 120 V CB 4.085 35.916 31.823 0.012 0.000 1.015 120 V HN 0.673 8.959 8.190 0.160 0.000 0.427 121 E N 7.239 127.310 120.200 -0.215 0.000 2.301 121 E HA 0.342 nan 4.350 nan 0.000 0.275 121 E C -1.298 175.115 176.600 -0.312 0.000 1.030 121 E CA -0.124 55.918 56.400 -0.597 0.000 0.852 121 E CB 1.173 30.286 29.700 -0.979 0.000 1.060 121 E HN 0.281 8.574 8.360 -0.112 0.000 0.401 122 D N 5.013 125.237 120.400 -0.293 0.000 2.636 122 D HA 0.204 nan 4.640 nan 0.000 0.275 122 D C -0.133 176.062 176.300 -0.176 0.000 1.130 122 D CA -1.533 52.341 54.000 -0.209 0.000 1.031 122 D CB 2.954 43.620 40.800 -0.224 0.000 1.451 122 D HN -0.144 8.011 8.370 -0.357 0.000 0.505 123 I N -4.875 115.609 120.570 -0.144 0.000 3.728 123 I HA 0.104 nan 4.170 nan 0.000 0.307 123 I C -1.973 174.144 176.117 -0.000 0.000 1.276 123 I CA 0.791 62.078 61.300 -0.022 0.000 1.285 123 I CB 0.116 38.192 38.000 0.126 0.000 1.038 123 I HN 0.143 8.237 8.210 -0.194 0.000 0.445 124 Y N -6.386 113.773 120.300 -0.235 0.000 2.721 124 Y HA 0.357 nan 4.550 nan 0.000 0.357 124 Y C -2.986 172.778 175.900 -0.225 0.000 1.183 124 Y CA -1.541 56.377 58.100 -0.303 0.000 1.231 124 Y CB 1.730 39.856 38.460 -0.556 0.000 1.390 124 Y HN -1.003 7.013 8.280 -0.357 0.050 0.488 125 A N -0.312 122.424 122.820 -0.140 0.000 2.597 125 A HA 0.297 nan 4.320 nan 0.000 0.292 125 A C -2.911 174.593 177.584 -0.133 0.000 1.057 125 A CA 0.263 52.191 52.037 -0.182 0.000 0.674 125 A CB 3.620 22.596 19.000 -0.039 0.000 1.278 125 A HN 0.743 8.873 8.150 -0.034 0.000 0.416 126 S N -1.253 114.367 115.700 -0.132 0.000 2.648 126 S HA 0.780 nan 4.470 nan 0.000 0.305 126 S C -0.937 173.750 174.600 0.146 0.000 1.094 126 S CA -2.262 55.928 58.200 -0.015 0.000 0.983 126 S CB 1.921 65.066 63.200 -0.091 0.000 1.101 126 S HN -0.054 8.233 8.310 -0.038 0.000 0.514 127 T N 4.108 118.722 114.554 0.100 0.000 2.933 127 T HA 0.464 nan 4.350 nan 0.000 0.305 127 T C -1.850 172.899 174.700 0.082 0.000 1.092 127 T CA -0.544 61.614 62.100 0.096 0.000 1.008 127 T CB 2.762 71.676 68.868 0.076 0.000 1.102 127 T HN 0.517 8.693 8.240 0.070 0.106 0.469 128 G N 5.876 114.720 108.800 0.074 0.000 2.462 128 G HA2 -0.234 nan 3.960 nan 0.000 0.685 128 G HA3 -0.234 nan 3.960 nan 0.000 0.685 128 G C -0.264 174.675 174.900 0.064 0.000 1.295 128 G CA 0.077 45.216 45.100 0.066 0.000 0.941 128 G HN -0.349 7.983 8.290 0.069 0.000 0.554 129 S N 3.303 119.043 115.700 0.067 0.000 2.383 129 S HA -0.233 nan 4.470 nan 0.000 0.229 129 S C 1.257 175.915 174.600 0.098 0.000 1.030 129 S CA 2.538 60.781 58.200 0.072 0.000 1.002 129 S CB -0.073 63.175 63.200 0.080 0.000 0.829 129 S HN 0.230 8.579 8.310 0.065 0.000 0.467 130 G N -1.319 107.568 108.800 0.144 0.000 3.371 130 G HA2 0.287 nan 3.960 nan 0.000 0.248 130 G HA3 0.287 nan 3.960 nan 0.000 0.248 130 G C 0.559 175.560 174.900 0.168 0.000 1.161 130 G CA -0.537 44.715 45.100 0.254 0.000 0.796 130 G HN -0.668 7.673 8.290 0.122 0.022 0.539 131 S N 3.245 119.003 115.700 0.097 0.000 2.368 131 S HA -0.232 nan 4.470 nan 0.000 0.226 131 S C -0.755 173.958 174.600 0.189 0.000 1.044 131 S CA 5.756 64.053 58.200 0.162 0.000 1.062 131 S CB -2.118 61.190 63.200 0.180 0.000 0.931 131 S HN -0.323 7.860 8.310 0.079 0.174 0.440 132 P HA -0.196 nan 4.420 nan 0.000 0.215 132 P C 1.537 178.806 177.300 -0.052 0.000 1.157 132 P CA 2.921 65.943 63.100 -0.129 0.000 0.874 132 P CB -0.225 31.214 31.700 -0.435 0.000 0.790 133 F N -4.588 115.427 119.950 0.108 0.000 2.091 133 F HA -0.332 nan 4.527 nan 0.000 0.299 133 F C 2.233 178.079 175.800 0.078 0.000 1.103 133 F CA 3.151 61.198 58.000 0.078 0.000 1.228 133 F CB -1.289 37.742 39.000 0.052 0.000 0.984 133 F HN -0.847 7.103 8.300 -0.584 0.000 0.477 134 V N -0.413 119.640 119.914 0.232 0.000 2.358 134 V HA -0.430 nan 4.120 nan 0.000 0.246 134 V C 1.098 177.234 176.094 0.069 0.000 1.047 134 V CA 3.884 66.248 62.300 0.107 0.000 1.035 134 V CB -0.650 31.193 31.823 0.034 0.000 0.658 134 V HN -0.473 7.865 8.190 0.247 0.000 0.452 135 Y N -0.630 119.720 120.300 0.084 0.000 2.365 135 Y HA -0.438 nan 4.550 nan 0.000 0.287 135 Y C 2.407 178.367 175.900 0.100 0.000 1.162 135 Y CA 4.209 62.371 58.100 0.103 0.000 1.260 135 Y CB -0.730 37.758 38.460 0.046 0.000 0.976 135 Y HN 0.714 9.045 8.280 0.267 0.109 0.548 136 G N -0.903 108.026 108.800 0.214 0.000 2.496 136 G HA2 -0.403 nan 3.960 nan 0.000 0.214 136 G HA3 -0.403 nan 3.960 nan 0.000 0.214 136 G C 0.523 175.491 174.900 0.115 0.000 1.234 136 G CA 1.643 46.839 45.100 0.159 0.000 0.807 136 G HN -0.071 8.213 8.290 0.216 0.135 0.543 137 V N 0.759 120.728 119.914 0.092 0.000 2.453 137 V HA -0.371 nan 4.120 nan 0.000 0.252 137 V C 1.646 177.749 176.094 0.015 0.000 1.068 137 V CA 2.709 65.038 62.300 0.048 0.000 1.070 137 V CB -0.739 31.105 31.823 0.035 0.000 0.664 137 V HN -0.654 7.605 8.190 0.115 0.000 0.461 138 L N 0.062 121.278 121.223 -0.012 0.000 2.005 138 L HA -0.311 nan 4.340 nan 0.000 0.207 138 L C 1.972 178.819 176.870 -0.037 0.000 1.072 138 L CA 3.419 58.186 54.840 -0.122 0.000 0.744 138 L CB -1.001 40.903 42.059 -0.259 0.000 0.895 138 L HN 0.400 8.623 8.230 0.011 0.013 0.433 139 E N -1.159 119.106 120.200 0.108 0.000 2.267 139 E HA -0.318 nan 4.350 nan 0.000 0.197 139 E C 1.892 178.557 176.600 0.107 0.000 0.998 139 E CA 2.589 59.097 56.400 0.180 0.000 0.830 139 E CB -0.490 29.337 29.700 0.212 0.000 0.751 139 E HN -0.539 7.907 8.360 0.142 0.000 0.491 140 S N -2.034 113.708 115.700 0.069 0.000 2.421 140 S HA -0.032 nan 4.470 nan 0.000 0.224 140 S C 1.223 175.834 174.600 0.019 0.000 1.035 140 S CA 2.137 60.364 58.200 0.045 0.000 0.953 140 S CB 0.777 64.003 63.200 0.043 0.000 0.810 140 S HN -0.263 7.950 8.310 0.069 0.139 0.497 141 Q N -2.509 117.295 119.800 0.007 0.000 2.140 141 Q HA 0.113 nan 4.340 nan 0.000 0.227 141 Q C -0.969 175.011 176.000 -0.034 0.000 0.798 141 Q CA -0.528 55.264 55.803 -0.017 0.000 0.987 141 Q CB 2.782 31.510 28.738 -0.017 0.000 1.161 141 Q HN -0.145 7.946 8.270 0.009 0.185 0.480 142 Y N 1.956 122.153 120.300 -0.170 0.000 2.359 142 Y HA -0.151 nan 4.550 nan 0.000 0.330 142 Y C -1.493 174.320 175.900 -0.145 0.000 1.143 142 Y CA 0.535 58.496 58.100 -0.232 0.000 1.318 142 Y CB 0.694 38.856 38.460 -0.496 0.000 1.234 142 Y HN -0.183 8.028 8.280 0.039 0.092 0.522 143 S N 7.042 122.120 115.700 -1.037 0.000 2.614 143 S HA 0.303 nan 4.470 nan 0.000 0.288 143 S C 0.209 174.239 174.600 -0.951 0.000 1.137 143 S CA -2.485 55.209 58.200 -0.844 0.000 0.992 143 S CB 1.728 64.706 63.200 -0.370 0.000 1.026 143 S HN -0.060 7.755 8.310 -0.824 0.000 0.486 144 E N 6.654 126.421 120.200 -0.722 0.000 2.401 144 E HA -0.243 nan 4.350 nan 0.000 0.199 144 E C 0.786 177.285 176.600 -0.168 0.000 1.023 144 E CA 1.886 58.105 56.400 -0.302 0.000 0.859 144 E CB -0.815 28.836 29.700 -0.082 0.000 0.780 144 E HN 0.696 8.674 8.360 -0.638 0.000 0.523 145 K N -1.394 118.891 120.400 -0.192 0.000 2.520 145 K HA -0.018 nan 4.320 nan 0.000 0.205 145 K C -0.322 176.214 176.600 -0.106 0.000 1.035 145 K CA -0.757 55.460 56.287 -0.116 0.000 1.188 145 K CB -0.452 31.988 32.500 -0.101 0.000 0.894 145 K HN -0.726 7.305 8.250 -0.255 0.065 0.497 146 M N -0.588 118.940 119.600 -0.120 0.000 2.283 146 M HA 0.209 nan 4.480 nan 0.000 0.314 146 M C -0.268 176.005 176.300 -0.046 0.000 1.153 146 M CA -0.059 55.191 55.300 -0.083 0.000 1.084 146 M CB 1.716 34.263 32.600 -0.088 0.000 1.468 146 M HN -0.737 7.367 8.290 -0.153 0.094 0.474 147 T N -3.197 111.336 114.554 -0.035 0.000 2.928 147 T HA 0.310 nan 4.350 nan 0.000 0.284 147 T C 0.787 175.477 174.700 -0.017 0.000 1.008 147 T CA -1.835 60.251 62.100 -0.024 0.000 1.057 147 T CB 2.096 70.949 68.868 -0.024 0.000 1.018 147 T HN -0.022 8.466 8.240 -0.038 -0.270 0.493 148 V N 2.451 122.356 119.914 -0.014 0.000 2.546 148 V HA -0.267 nan 4.120 nan 0.000 0.254 148 V C 0.931 177.015 176.094 -0.016 0.000 1.076 148 V CA 3.457 65.749 62.300 -0.012 0.000 1.087 148 V CB -0.269 31.546 31.823 -0.014 0.000 0.674 148 V HN 0.465 8.647 8.190 -0.014 0.000 0.470 149 D N -1.640 118.750 120.400 -0.018 0.000 2.120 149 D HA -0.230 nan 4.640 nan 0.000 0.202 149 D C 1.932 178.220 176.300 -0.019 0.000 0.972 149 D CA 4.018 58.007 54.000 -0.019 0.000 0.837 149 D CB -0.049 40.741 40.800 -0.018 0.000 0.989 149 D HN -0.568 7.756 8.370 -0.018 0.036 0.469 150 E N -0.134 120.053 120.200 -0.020 0.000 2.085 150 E HA -0.383 nan 4.350 nan 0.000 0.194 150 E C 2.316 178.906 176.600 -0.017 0.000 0.994 150 E CA 2.494 58.881 56.400 -0.022 0.000 0.801 150 E CB -0.134 29.547 29.700 -0.030 0.000 0.743 150 E HN -0.285 7.993 8.360 -0.021 0.070 0.453 151 G N -0.575 108.220 108.800 -0.009 0.000 2.545 151 G HA2 -0.367 nan 3.960 nan 0.000 0.217 151 G HA3 -0.367 nan 3.960 nan 0.000 0.217 151 G C 0.792 175.683 174.900 -0.015 0.000 1.218 151 G CA 2.050 47.150 45.100 0.001 0.000 0.787 151 G HN 0.165 8.444 8.290 -0.011 0.005 0.571 152 V N 2.183 122.085 119.914 -0.021 0.000 2.370 152 V HA -0.512 nan 4.120 nan 0.000 0.252 152 V C 1.572 177.650 176.094 -0.026 0.000 1.068 152 V CA 3.035 65.318 62.300 -0.028 0.000 1.061 152 V CB -0.307 31.497 31.823 -0.031 0.000 0.656 152 V HN -0.253 7.925 8.190 -0.020 0.000 0.455 153 D N -0.183 120.204 120.400 -0.022 0.000 2.077 153 D HA -0.272 nan 4.640 nan 0.000 0.196 153 D C 1.921 178.208 176.300 -0.022 0.000 0.986 153 D CA 4.255 58.242 54.000 -0.021 0.000 0.829 153 D CB -0.192 40.596 40.800 -0.020 0.000 0.983 153 D HN -0.697 7.649 8.370 -0.021 0.010 0.453 154 L N 0.193 121.404 121.223 -0.021 0.000 2.034 154 L HA -0.475 nan 4.340 nan 0.000 0.217 154 L C 1.657 178.508 176.870 -0.031 0.000 1.077 154 L CA 3.450 58.276 54.840 -0.023 0.000 0.769 154 L CB -0.261 41.788 42.059 -0.017 0.000 0.890 154 L HN -0.082 8.136 8.230 -0.019 0.000 0.435 155 V N -0.842 119.051 119.914 -0.035 0.000 2.255 155 V HA -0.555 nan 4.120 nan 0.000 0.247 155 V C 1.968 178.044 176.094 -0.029 0.000 1.051 155 V CA 4.732 67.008 62.300 -0.040 0.000 1.018 155 V CB -0.865 30.933 31.823 -0.042 0.000 0.641 155 V HN -0.225 7.941 8.190 -0.031 0.005 0.445 156 I N -1.406 119.148 120.570 -0.026 0.000 2.151 156 I HA -0.700 nan 4.170 nan 0.000 0.243 156 I C 1.879 177.986 176.117 -0.017 0.000 1.080 156 I CA 4.367 65.654 61.300 -0.021 0.000 1.339 156 I CB -0.586 37.401 38.000 -0.021 0.000 1.039 156 I HN -0.444 7.688 8.210 -0.027 0.062 0.409 157 R N -1.620 118.870 120.500 -0.017 0.000 2.080 157 R HA -0.461 nan 4.340 nan 0.000 0.236 157 R C 2.178 178.474 176.300 -0.007 0.000 1.137 157 R CA 3.723 59.815 56.100 -0.013 0.000 0.943 157 R CB -0.475 29.817 30.300 -0.013 0.000 0.846 157 R HN 0.224 8.421 8.270 -0.019 0.062 0.431 158 A N 0.064 122.879 122.820 -0.009 0.000 1.849 158 A HA -0.286 nan 4.320 nan 0.000 0.217 158 A C 2.169 179.764 177.584 0.017 0.000 1.202 158 A CA 3.081 55.120 52.037 0.003 0.000 0.629 158 A CB -0.855 18.132 19.000 -0.021 0.000 0.834 158 A HN 0.264 8.294 8.150 -0.018 0.109 0.447 159 I N -2.431 118.143 120.570 0.006 0.000 2.194 159 I HA -0.666 nan 4.170 nan 0.000 0.246 159 I C 2.160 178.282 176.117 0.008 0.000 1.093 159 I CA 4.015 65.324 61.300 0.014 0.000 1.355 159 I CB -0.393 37.608 38.000 0.002 0.000 1.046 159 I HN 0.300 8.506 8.210 -0.007 0.000 0.413 160 S N 0.006 115.704 115.700 -0.004 0.000 2.359 160 S HA -0.419 nan 4.470 nan 0.000 0.224 160 S C 1.905 176.490 174.600 -0.024 0.000 1.035 160 S CA 4.160 62.352 58.200 -0.014 0.000 1.018 160 S CB -0.613 62.578 63.200 -0.016 0.000 0.876 160 S HN 0.201 8.504 8.310 -0.006 0.003 0.448 161 A N 0.307 123.118 122.820 -0.016 0.000 1.883 161 A HA -0.301 nan 4.320 nan 0.000 0.217 161 A C 1.759 179.293 177.584 -0.083 0.000 1.186 161 A CA 2.935 54.952 52.037 -0.035 0.000 0.624 161 A CB -0.831 18.175 19.000 0.010 0.000 0.822 161 A HN 0.070 8.142 8.150 -0.003 0.076 0.444 162 A N -2.517 120.306 122.820 0.005 0.000 1.972 162 A HA -0.309 nan 4.320 nan 0.000 0.219 162 A C 2.131 179.688 177.584 -0.046 0.000 1.169 162 A CA 2.867 54.933 52.037 0.047 0.000 0.635 162 A CB -0.783 18.334 19.000 0.196 0.000 0.810 162 A HN -0.174 8.004 8.150 0.046 0.000 0.446 163 K N -3.769 116.610 120.400 -0.036 0.000 2.209 163 K HA -0.325 nan 4.320 nan 0.000 0.204 163 K C 1.591 178.141 176.600 -0.084 0.000 1.048 163 K CA 2.727 58.991 56.287 -0.038 0.000 0.940 163 K CB -0.309 32.178 32.500 -0.022 0.000 0.729 163 K HN -0.098 8.038 8.250 -0.018 0.103 0.451 164 Q N -2.846 116.872 119.800 -0.137 0.000 2.062 164 Q HA -0.121 nan 4.340 nan 0.000 0.196 164 Q C 2.150 178.008 176.000 -0.237 0.000 0.967 164 Q CA 2.018 57.727 55.803 -0.157 0.000 0.832 164 Q CB 0.294 28.942 28.738 -0.149 0.000 0.899 164 Q HN -0.569 7.475 8.270 -0.135 0.144 0.442 165 R N -3.326 116.892 120.500 -0.470 0.000 2.317 165 R HA 0.117 nan 4.340 nan 0.000 0.208 165 R C -0.848 175.200 176.300 -0.420 0.000 0.914 165 R CA -0.781 54.907 56.100 -0.686 0.000 1.060 165 R CB 0.325 29.717 30.300 -1.513 0.000 1.015 165 R HN -0.676 7.278 8.270 -0.526 0.000 0.498 166 D N -1.487 118.812 120.400 -0.168 0.000 2.402 166 D HA 0.211 nan 4.640 nan 0.000 0.252 166 D C 0.164 176.491 176.300 0.045 0.000 1.294 166 D CA -1.030 53.018 54.000 0.079 0.000 0.948 166 D CB 1.395 42.354 40.800 0.264 0.000 1.202 166 D HN -0.719 7.480 8.370 -0.191 0.056 0.561 167 S N 5.861 121.587 115.700 0.043 0.000 2.465 167 S HA -0.285 nan 4.470 nan 0.000 0.241 167 S C 1.352 175.978 174.600 0.043 0.000 1.000 167 S CA 2.518 60.738 58.200 0.033 0.000 0.964 167 S CB -0.102 63.119 63.200 0.035 0.000 0.763 167 S HN 0.558 8.901 8.310 0.054 0.000 0.512 168 A N 0.735 123.590 122.820 0.058 0.000 2.208 168 A HA 0.017 nan 4.320 nan 0.000 0.209 168 A C -0.043 177.571 177.584 0.049 0.000 1.161 168 A CA 0.637 52.706 52.037 0.054 0.000 0.782 168 A CB 0.057 19.095 19.000 0.063 0.000 0.816 168 A HN -0.412 7.988 8.150 0.074 -0.206 0.477 169 S N -2.599 113.131 115.700 0.050 0.000 2.568 169 S HA 0.282 nan 4.470 nan 0.000 0.302 169 S C -1.506 173.109 174.600 0.025 0.000 1.082 169 S CA -0.421 57.804 58.200 0.042 0.000 1.009 169 S CB 2.208 65.444 63.200 0.058 0.000 1.069 169 S HN -0.373 7.807 8.310 0.052 0.161 0.500 170 G N -0.799 108.012 108.800 0.018 0.000 2.324 170 G HA2 -0.098 nan 3.960 nan 0.000 0.293 170 G HA3 -0.098 nan 3.960 nan 0.000 0.293 170 G C -2.386 172.518 174.900 0.006 0.000 1.297 170 G CA 0.316 45.422 45.100 0.009 0.000 0.853 170 G HN 0.329 8.987 8.290 0.020 -0.356 0.535 171 G N -4.015 104.787 108.800 0.003 0.000 2.660 171 G HA2 -0.354 nan 3.960 nan 0.000 0.215 171 G HA3 -0.354 nan 3.960 nan 0.000 0.215 171 G C -1.819 173.079 174.900 -0.004 0.000 1.345 171 G CA -0.327 44.774 45.100 0.002 0.000 0.877 171 G HN -0.157 8.134 8.290 0.003 0.000 0.549 172 M N 0.556 120.152 119.600 -0.006 0.000 2.246 172 M HA -0.041 nan 4.480 nan 0.000 0.350 172 M C -0.618 175.673 176.300 -0.015 0.000 1.406 172 M CA 0.277 55.571 55.300 -0.010 0.000 1.089 172 M CB 0.656 33.249 32.600 -0.011 0.000 1.782 172 M HN 0.167 8.454 8.290 -0.004 0.000 0.457 173 I N 5.472 126.032 120.570 -0.016 0.000 2.472 173 I HA 0.112 nan 4.170 nan 0.000 0.290 173 I C -1.258 174.843 176.117 -0.026 0.000 1.016 173 I CA -1.423 59.865 61.300 -0.020 0.000 1.348 173 I CB 1.579 39.569 38.000 -0.016 0.000 1.417 173 I HN -0.064 8.137 8.210 -0.015 0.000 0.521 174 D N 5.960 126.340 120.400 -0.034 0.000 2.780 174 D HA 0.251 nan 4.640 nan 0.000 0.242 174 D C -2.674 173.598 176.300 -0.047 0.000 1.135 174 D CA -1.452 52.524 54.000 -0.040 0.000 0.859 174 D CB 3.043 43.817 40.800 -0.044 0.000 1.530 174 D HN 0.345 8.693 8.370 -0.036 0.000 0.493 175 V N 0.106 119.989 119.914 -0.052 0.000 2.864 175 V HA 0.885 nan 4.120 nan 0.000 0.314 175 V C -2.277 173.757 176.094 -0.099 0.000 1.073 175 V CA -2.624 59.636 62.300 -0.066 0.000 0.956 175 V CB 3.628 35.416 31.823 -0.058 0.000 1.023 175 V HN 0.296 8.457 8.190 -0.048 0.000 0.435 176 A N 6.383 129.114 122.820 -0.149 0.000 2.374 176 A HA 0.906 nan 4.320 nan 0.000 0.305 176 A C -3.125 174.292 177.584 -0.278 0.000 1.053 176 A CA -1.669 50.194 52.037 -0.289 0.000 0.726 176 A CB 3.418 22.129 19.000 -0.482 0.000 1.229 176 A HN 0.766 8.841 8.150 -0.124 0.000 0.431 177 V N 4.052 123.809 119.914 -0.262 0.000 2.495 177 V HA 0.955 nan 4.120 nan 0.000 0.298 177 V C -2.402 173.582 176.094 -0.184 0.000 1.031 177 V CA -2.719 59.479 62.300 -0.170 0.000 0.871 177 V CB 3.088 34.853 31.823 -0.096 0.000 0.988 177 V HN 0.558 8.582 8.190 -0.276 0.000 0.432 178 I N 8.085 128.592 120.570 -0.104 0.000 2.436 178 I HA 0.842 nan 4.170 nan 0.000 0.289 178 I C -2.946 173.195 176.117 0.041 0.000 1.010 178 I CA -1.933 59.363 61.300 -0.007 0.000 1.098 178 I CB 2.550 40.597 38.000 0.078 0.000 1.266 178 I HN 0.956 9.121 8.210 -0.075 0.000 0.434 179 T N 7.610 122.207 114.554 0.071 0.000 2.906 179 T HA 0.605 nan 4.350 nan 0.000 0.295 179 T C -0.498 174.234 174.700 0.054 0.000 1.061 179 T CA -1.633 60.490 62.100 0.038 0.000 1.000 179 T CB 2.886 71.765 68.868 0.019 0.000 1.103 179 T HN 0.303 8.606 8.240 0.105 0.000 0.486 180 R N 4.872 125.338 120.500 -0.057 0.000 2.120 180 R HA -0.285 nan 4.340 nan 0.000 0.234 180 R C 1.133 177.416 176.300 -0.028 0.000 1.123 180 R CA 2.929 58.912 56.100 -0.194 0.000 0.975 180 R CB -0.129 30.035 30.300 -0.227 0.000 0.866 180 R HN 0.724 8.957 8.270 -0.062 0.000 0.446 181 K N -0.536 119.874 120.400 0.018 0.000 2.002 181 K HA -0.246 nan 4.320 nan 0.000 0.209 181 K C 0.765 177.426 176.600 0.100 0.000 1.048 181 K CA 2.232 58.548 56.287 0.048 0.000 0.930 181 K CB -0.519 31.995 32.500 0.025 0.000 0.714 181 K HN -0.780 7.442 8.250 0.001 0.029 0.438 182 D N -4.447 116.019 120.400 0.110 0.000 2.392 182 D HA 0.045 nan 4.640 nan 0.000 0.206 182 D C 0.321 176.723 176.300 0.170 0.000 1.046 182 D CA 0.400 54.469 54.000 0.115 0.000 0.865 182 D CB 1.342 42.183 40.800 0.068 0.000 0.969 182 D HN -0.372 8.052 8.370 0.090 0.000 0.509 183 G N -0.659 108.309 108.800 0.281 0.000 2.545 183 G HA2 -0.361 nan 3.960 nan 0.000 0.216 183 G HA3 -0.361 nan 3.960 nan 0.000 0.216 183 G C -1.988 173.065 174.900 0.256 0.000 1.314 183 G CA -0.435 44.876 45.100 0.352 0.000 0.906 183 G HN -0.026 8.324 8.290 0.266 0.099 0.563 184 Y N 3.035 123.383 120.300 0.081 0.000 2.486 184 Y HA 0.223 nan 4.550 nan 0.000 0.348 184 Y C -1.211 174.707 175.900 0.031 0.000 1.000 184 Y CA 0.251 58.386 58.100 0.059 0.000 1.253 184 Y CB 0.047 38.529 38.460 0.036 0.000 1.140 184 Y HN -0.518 7.908 8.280 0.243 0.000 0.526 185 V N 9.326 129.153 119.914 -0.145 0.000 2.531 185 V HA 0.401 nan 4.120 nan 0.000 0.301 185 V C -2.705 173.264 176.094 -0.210 0.000 1.034 185 V CA -2.059 60.201 62.300 -0.067 0.000 0.865 185 V CB 3.892 35.705 31.823 -0.018 0.000 0.995 185 V HN 0.565 8.593 8.190 -0.271 0.000 0.424 186 Q N 6.639 126.396 119.800 -0.072 0.000 2.274 186 Q HA 0.355 nan 4.340 nan 0.000 0.256 186 Q C -0.599 175.375 176.000 -0.043 0.000 0.927 186 Q CA -1.067 54.690 55.803 -0.076 0.000 0.939 186 Q CB 1.351 30.122 28.738 0.054 0.000 1.201 186 Q HN 0.303 8.606 8.270 0.056 0.000 0.426 187 L N 8.844 130.031 121.223 -0.060 0.000 2.456 187 L HA 0.076 nan 4.340 nan 0.000 0.272 187 L C -1.692 175.165 176.870 -0.022 0.000 1.189 187 L CA -0.943 53.874 54.840 -0.038 0.000 0.846 187 L CB -0.231 41.802 42.059 -0.044 0.000 1.111 187 L HN 0.030 8.210 8.230 -0.084 0.000 0.475 188 P HA 0.034 nan 4.420 nan 0.000 0.266 188 P C 0.625 177.919 177.300 -0.011 0.000 1.215 188 P CA -0.302 62.792 63.100 -0.009 0.000 0.763 188 P CB 0.782 32.478 31.700 -0.007 0.000 0.806 189 T N 6.329 120.877 114.554 -0.010 0.000 2.624 189 T HA -0.479 nan 4.350 nan 0.000 0.266 189 T C 1.357 176.051 174.700 -0.010 0.000 1.050 189 T CA 4.746 66.840 62.100 -0.011 0.000 1.163 189 T CB -0.451 68.412 68.868 -0.008 0.000 0.861 189 T HN 0.591 8.827 8.240 -0.007 0.000 0.443 190 D N -0.829 119.566 120.400 -0.008 0.000 2.092 190 D HA -0.344 nan 4.640 nan 0.000 0.193 190 D C 1.971 178.266 176.300 -0.009 0.000 0.994 190 D CA 3.721 57.717 54.000 -0.007 0.000 0.828 190 D CB -0.833 39.963 40.800 -0.005 0.000 0.963 190 D HN 0.354 8.720 8.370 -0.006 0.000 0.450 191 Q N 0.252 120.045 119.800 -0.010 0.000 2.112 191 Q HA -0.361 nan 4.340 nan 0.000 0.206 191 Q C 2.371 178.362 176.000 -0.015 0.000 0.987 191 Q CA 2.923 58.718 55.803 -0.012 0.000 0.858 191 Q CB -0.106 28.624 28.738 -0.013 0.000 0.905 191 Q HN -0.602 7.662 8.270 -0.010 0.000 0.420 192 I N -0.609 119.951 120.570 -0.016 0.000 2.113 192 I HA -0.597 nan 4.170 nan 0.000 0.238 192 I C 1.642 177.750 176.117 -0.016 0.000 1.070 192 I CA 4.055 65.344 61.300 -0.018 0.000 1.332 192 I CB -0.004 37.983 38.000 -0.021 0.000 1.044 192 I HN -0.303 7.891 8.210 -0.016 0.006 0.402 193 E N -1.085 119.107 120.200 -0.013 0.000 2.209 193 E HA -0.474 nan 4.350 nan 0.000 0.196 193 E C 2.422 179.015 176.600 -0.011 0.000 0.993 193 E CA 3.014 59.407 56.400 -0.011 0.000 0.819 193 E CB -0.739 28.956 29.700 -0.009 0.000 0.745 193 E HN -0.196 8.156 8.360 -0.013 0.000 0.477 194 S N 1.564 117.258 115.700 -0.011 0.000 2.343 194 S HA -0.327 nan 4.470 nan 0.000 0.219 194 S C 2.024 176.618 174.600 -0.011 0.000 1.033 194 S CA 3.512 61.706 58.200 -0.010 0.000 1.014 194 S CB -0.260 62.934 63.200 -0.010 0.000 0.915 194 S HN 0.396 8.492 8.310 -0.011 0.208 0.435 195 R N 0.448 120.940 120.500 -0.013 0.000 2.117 195 R HA -0.343 nan 4.340 nan 0.000 0.243 195 R C 2.653 178.945 176.300 -0.014 0.000 1.143 195 R CA 3.362 59.454 56.100 -0.014 0.000 0.968 195 R CB -0.227 30.063 30.300 -0.016 0.000 0.863 195 R HN -0.442 7.820 8.270 -0.014 0.000 0.444 196 I N -0.270 120.292 120.570 -0.013 0.000 2.099 196 I HA -0.582 nan 4.170 nan 0.000 0.239 196 I C 1.469 177.579 176.117 -0.012 0.000 1.066 196 I CA 4.100 65.392 61.300 -0.013 0.000 1.324 196 I CB -0.434 37.559 38.000 -0.013 0.000 1.037 196 I HN -0.166 7.953 8.210 -0.014 0.082 0.401 197 R N -0.888 119.605 120.500 -0.011 0.000 2.094 197 R HA -0.417 nan 4.340 nan 0.000 0.239 197 R C 2.589 178.883 176.300 -0.010 0.000 1.137 197 R CA 3.635 59.729 56.100 -0.010 0.000 0.943 197 R CB -0.328 29.967 30.300 -0.008 0.000 0.850 197 R HN -0.203 8.060 8.270 -0.011 0.000 0.433 198 K N 0.668 121.062 120.400 -0.010 0.000 2.044 198 K HA -0.239 nan 4.320 nan 0.000 0.210 198 K C 1.776 178.370 176.600 -0.011 0.000 1.049 198 K CA 2.838 59.119 56.287 -0.010 0.000 0.927 198 K CB -0.236 32.258 32.500 -0.011 0.000 0.713 198 K HN -0.283 7.961 8.250 -0.010 0.000 0.443 199 L N -3.605 117.611 121.223 -0.012 0.000 2.551 199 L HA -0.087 nan 4.340 nan 0.000 0.228 199 L C 0.646 177.509 176.870 -0.011 0.000 1.153 199 L CA 0.529 55.362 54.840 -0.012 0.000 0.851 199 L CB 0.187 42.238 42.059 -0.013 0.000 0.959 199 L HN -0.020 8.025 8.230 -0.012 0.178 0.451 200 G N -2.673 106.121 108.800 -0.011 0.000 2.143 200 G HA2 -0.400 nan 3.960 nan 0.000 0.248 200 G HA3 -0.400 nan 3.960 nan 0.000 0.248 200 G C -0.221 174.672 174.900 -0.012 0.000 0.991 200 G CA 0.534 45.627 45.100 -0.011 0.000 0.689 200 G HN -0.191 7.888 8.290 -0.011 0.205 0.522 201 L N -0.569 120.646 121.223 -0.013 0.000 2.682 201 L HA 0.343 nan 4.340 nan 0.000 0.209 201 L C 0.623 177.485 176.870 -0.014 0.000 1.195 201 L CA -0.392 54.439 54.840 -0.014 0.000 0.869 201 L CB 0.816 42.866 42.059 -0.015 0.000 1.599 201 L HN -0.205 7.984 8.230 -0.012 0.034 0.518 202 I N -1.175 119.386 120.570 -0.015 0.000 2.913 202 I HA 0.237 nan 4.170 nan 0.000 0.302 202 I C -1.677 174.432 176.117 -0.014 0.000 1.246 202 I CA -0.668 60.624 61.300 -0.014 0.000 1.010 202 I CB 1.794 39.785 38.000 -0.015 0.000 1.259 202 I HN -0.279 7.921 8.210 -0.017 0.000 0.434 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 8.224 8.230 -0.010 0.000 0.502