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 2ba0_1_D DATA FIRST_RESID 10 DATA SEQUENCE KLIVDGLRLD GRKFDELRPI KIEASVLKRA DGSCYLEMGK NKVIAAVFGP DATA SEQUENCE REVHPRHLQD PSKAIIRYRY NMAPFSVEER KRPGPDRRSI EISKVSKEAF DATA SEQUENCE EAVIMKELFP RSAIDIFVEV LQADAGSRTA CLNAASVALV DAGVPMKGMI DATA SEQUENCE TSVAVGKADG QLVLDPMKEE DNFGEADMPF AFLIRNGKIE SIALLQMDGR DATA SEQUENCE MTRDEVKQAI ELAKKGALQI YEMQREAILR RYIEVGEEMD EIT 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.605 176.600 0.008 0.000 0.988 10 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 10 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 11 L N 2.690 123.928 121.223 0.025 0.000 1.978 11 L HA -0.122 4.218 4.340 -0.000 0.000 0.218 11 L C 1.097 177.996 176.870 0.048 0.000 1.075 11 L CA 1.194 56.065 54.840 0.052 0.000 0.767 11 L CB -0.225 41.880 42.059 0.078 0.000 0.890 11 L HN 0.536 nan 8.230 nan 0.000 0.434 12 I N 1.288 121.883 120.570 0.042 0.000 2.321 12 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 12 I C -0.209 175.924 176.117 0.027 0.000 0.998 12 I CA -0.348 60.976 61.300 0.041 0.000 1.227 12 I CB 1.261 39.286 38.000 0.043 0.000 1.368 12 I HN -0.160 nan 8.210 nan 0.000 0.466 13 V N 2.745 122.675 119.914 0.027 0.000 2.419 13 V HA 0.539 4.658 4.120 -0.000 0.000 0.287 13 V C -0.247 175.859 176.094 0.019 0.000 1.017 13 V CA -0.726 61.585 62.300 0.019 0.000 0.844 13 V CB 1.394 33.227 31.823 0.016 0.000 1.011 13 V HN 0.806 nan 8.190 nan 0.000 0.429 14 D N 3.896 124.304 120.400 0.013 0.000 2.716 14 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 14 D C 1.291 177.602 176.300 0.018 0.000 1.125 14 D CA 1.665 55.672 54.000 0.012 0.000 0.681 14 D CB -1.179 39.629 40.800 0.012 0.000 1.070 14 D HN 1.971 nan 8.370 nan 0.000 0.432 15 G N -0.856 107.955 108.800 0.019 0.000 2.168 15 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 15 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 15 G C 0.304 175.239 174.900 0.060 0.000 0.977 15 G CA 0.712 45.831 45.100 0.031 0.000 0.659 15 G HN 0.496 nan 8.290 nan 0.000 0.533 16 L N -0.463 120.791 121.223 0.051 0.000 2.354 16 L HA 0.667 5.006 4.340 -0.000 0.000 0.269 16 L C 0.755 177.660 176.870 0.058 0.000 1.005 16 L CA -1.241 53.634 54.840 0.058 0.000 0.819 16 L CB 1.696 43.781 42.059 0.045 0.000 1.311 16 L HN 0.063 nan 8.230 nan 0.000 0.423 17 R N 0.998 121.536 120.500 0.064 0.000 2.573 17 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 17 R C 0.587 176.918 176.300 0.052 0.000 1.009 17 R CA -0.957 55.181 56.100 0.062 0.000 1.059 17 R CB 1.144 31.486 30.300 0.070 0.000 1.112 17 R HN 0.365 nan 8.270 nan 0.000 0.517 18 L N 1.935 123.189 121.223 0.052 0.000 1.997 18 L HA -0.344 3.996 4.340 -0.000 0.000 0.227 18 L C 2.221 179.117 176.870 0.042 0.000 1.087 18 L CA 2.303 57.171 54.840 0.047 0.000 0.797 18 L CB -0.764 41.328 42.059 0.056 0.000 0.902 18 L HN 0.828 nan 8.230 nan 0.000 0.441 19 D N -1.499 118.928 120.400 0.044 0.000 2.315 19 D HA -0.149 4.491 4.640 -0.000 0.000 0.211 19 D C 1.603 177.924 176.300 0.035 0.000 0.977 19 D CA 1.320 55.343 54.000 0.038 0.000 0.894 19 D CB -0.226 40.597 40.800 0.038 0.000 0.910 19 D HN 0.554 nan 8.370 nan 0.000 0.490 20 G N 0.895 109.718 108.800 0.038 0.000 2.201 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.212 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.212 20 G C 0.432 175.355 174.900 0.038 0.000 0.994 20 G CA 0.145 45.267 45.100 0.035 0.000 0.644 20 G HN 0.727 nan 8.290 nan 0.000 0.508 21 R N 0.493 121.017 120.500 0.040 0.000 2.549 21 R HA 0.738 5.078 4.340 -0.000 0.000 0.259 21 R C 0.021 176.356 176.300 0.059 0.000 1.095 21 R CA -0.731 55.392 56.100 0.039 0.000 1.148 21 R CB 1.005 31.319 30.300 0.023 0.000 1.181 21 R HN 0.168 nan 8.270 nan 0.000 0.571 22 K N 0.464 120.900 120.400 0.059 0.000 2.126 22 K HA 0.077 4.397 4.320 -0.000 0.000 0.257 22 K C 1.016 177.683 176.600 0.110 0.000 1.007 22 K CA -0.402 55.958 56.287 0.121 0.000 0.928 22 K CB 0.355 32.929 32.500 0.123 0.000 1.013 22 K HN 0.594 nan 8.250 nan 0.000 0.473 23 F N 1.331 121.293 119.950 0.020 0.000 2.184 23 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 23 F C 0.997 176.811 175.800 0.023 0.000 1.076 23 F CA 1.275 59.289 58.000 0.023 0.000 1.295 23 F CB -0.463 38.549 39.000 0.020 0.000 1.026 23 F HN 0.546 nan 8.300 nan 0.000 0.494 24 D N 0.025 119.715 120.400 -1.183 0.000 2.587 24 D HA 0.126 4.766 4.640 -0.000 0.000 0.233 24 D C -0.528 175.535 176.300 -0.395 0.000 1.213 24 D CA -0.256 53.162 54.000 -0.970 0.000 0.827 24 D CB -0.684 39.323 40.800 -1.322 0.000 1.006 24 D HN 0.535 nan 8.370 nan 0.000 0.490 25 E N 0.301 120.366 120.200 -0.225 0.000 2.199 25 E HA 0.424 4.773 4.350 -0.000 0.000 0.269 25 E C -0.239 176.325 176.600 -0.060 0.000 0.899 25 E CA -0.876 55.458 56.400 -0.110 0.000 0.772 25 E CB 2.485 32.148 29.700 -0.061 0.000 1.155 25 E HN 0.141 nan 8.360 nan 0.000 0.408 26 L N 2.485 123.684 121.223 -0.039 0.000 2.439 26 L HA 0.408 4.747 4.340 -0.000 0.000 0.261 26 L C 0.831 177.702 176.870 0.000 0.000 1.153 26 L CA -0.497 54.336 54.840 -0.012 0.000 0.808 26 L CB 0.494 42.550 42.059 -0.004 0.000 1.126 26 L HN 0.355 nan 8.230 nan 0.000 0.460 27 R N 1.391 121.898 120.500 0.011 0.000 2.649 27 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 27 R C -2.209 174.101 176.300 0.016 0.000 1.105 27 R CA -1.466 54.644 56.100 0.016 0.000 1.193 27 R CB -0.151 30.162 30.300 0.022 0.000 1.120 27 R HN 0.413 nan 8.270 nan 0.000 0.561 28 P HA 0.056 nan 4.420 nan 0.000 0.267 28 P C -0.684 176.627 177.300 0.019 0.000 1.205 28 P CA 0.657 63.768 63.100 0.018 0.000 0.765 28 P CB 0.482 32.195 31.700 0.021 0.000 0.828 29 I N 2.941 123.522 120.570 0.018 0.000 2.530 29 I HA 0.447 4.617 4.170 -0.000 0.000 0.297 29 I C 0.452 176.581 176.117 0.020 0.000 1.011 29 I CA -0.762 60.547 61.300 0.016 0.000 1.107 29 I CB 2.338 40.348 38.000 0.016 0.000 1.285 29 I HN 0.250 nan 8.210 nan 0.000 0.436 30 K N 7.067 127.479 120.400 0.019 0.000 2.482 30 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 30 K C -1.908 174.711 176.600 0.031 0.000 0.936 30 K CA -0.473 55.838 56.287 0.039 0.000 0.791 30 K CB 1.945 34.488 32.500 0.072 0.000 1.213 30 K HN 0.597 nan 8.250 nan 0.000 0.428 31 I N 2.543 123.141 120.570 0.046 0.000 2.582 31 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 31 I C -0.954 175.211 176.117 0.081 0.000 1.066 31 I CA -0.793 60.535 61.300 0.047 0.000 1.053 31 I CB 2.394 40.411 38.000 0.029 0.000 1.241 31 I HN 0.624 nan 8.210 nan 0.000 0.421 32 E N 4.063 124.329 120.200 0.110 0.000 2.274 32 E HA 0.624 4.974 4.350 -0.000 0.000 0.269 32 E C -1.161 175.497 176.600 0.097 0.000 0.891 32 E CA -0.689 55.777 56.400 0.110 0.000 0.784 32 E CB 2.670 32.457 29.700 0.145 0.000 1.225 32 E HN 0.708 nan 8.360 nan 0.000 0.412 33 A N 1.630 124.494 122.820 0.074 0.000 2.282 33 A HA 0.583 4.903 4.320 -0.000 0.000 0.319 33 A C 0.127 177.735 177.584 0.039 0.000 1.121 33 A CA -0.375 51.707 52.037 0.075 0.000 0.836 33 A CB 0.694 19.767 19.000 0.122 0.000 1.146 33 A HN 0.646 nan 8.150 nan 0.000 0.494 34 S N -0.892 114.827 115.700 0.032 0.000 3.667 34 S HA -0.147 4.323 4.470 -0.000 0.000 0.405 34 S C 0.679 175.267 174.600 -0.021 0.000 0.913 34 S CA 0.724 58.917 58.200 -0.011 0.000 1.288 34 S CB -2.058 61.102 63.200 -0.066 0.000 0.905 34 S HN 1.990 nan 8.310 nan 0.000 0.550 35 V N -2.659 117.253 119.914 -0.003 0.000 3.661 35 V HA 0.446 4.566 4.120 -0.000 0.000 0.271 35 V C 0.448 176.532 176.094 -0.016 0.000 1.315 35 V CA 0.269 62.564 62.300 -0.008 0.000 1.072 35 V CB 0.069 31.902 31.823 0.018 0.000 0.830 35 V HN 0.526 nan 8.190 nan 0.000 0.443 36 L N 1.190 122.402 121.223 -0.019 0.000 2.322 36 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 36 L C 1.159 178.010 176.870 -0.031 0.000 1.014 36 L CA -0.406 54.421 54.840 -0.021 0.000 0.815 36 L CB 2.051 44.097 42.059 -0.022 0.000 1.247 36 L HN 0.040 nan 8.230 nan 0.000 0.421 37 K N 1.575 121.963 120.400 -0.019 0.000 2.116 37 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 37 K C 1.518 178.115 176.600 -0.005 0.000 1.052 37 K CA 0.946 57.223 56.287 -0.016 0.000 0.952 37 K CB 0.318 32.811 32.500 -0.011 0.000 0.729 37 K HN 0.378 nan 8.250 nan 0.000 0.446 38 R N 0.328 120.839 120.500 0.018 0.000 2.310 38 R HA 0.270 4.610 4.340 -0.000 0.000 0.202 38 R C -0.351 175.997 176.300 0.079 0.000 0.933 38 R CA 0.298 56.436 56.100 0.064 0.000 1.054 38 R CB 0.553 30.910 30.300 0.096 0.000 0.985 38 R HN 0.193 nan 8.270 nan 0.000 0.489 39 A N 0.057 122.831 122.820 -0.077 0.000 2.303 39 A HA 0.280 4.599 4.320 -0.000 0.000 0.317 39 A C 0.218 177.618 177.584 -0.307 0.000 1.149 39 A CA -0.656 51.133 52.037 -0.413 0.000 0.822 39 A CB 0.709 19.406 19.000 -0.505 0.000 1.131 39 A HN 0.101 nan 8.150 nan 0.000 0.493 40 D N 1.064 121.230 120.400 -0.389 0.000 2.178 40 D HA 0.040 4.680 4.640 -0.000 0.000 0.201 40 D C 0.874 177.077 176.300 -0.161 0.000 0.980 40 D CA 1.974 55.855 54.000 -0.199 0.000 0.842 40 D CB 0.225 40.925 40.800 -0.168 0.000 0.948 40 D HN 0.691 nan 8.370 nan 0.000 0.472 41 G N -0.738 107.930 108.800 -0.219 0.000 2.733 41 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 41 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 41 G C -1.154 173.663 174.900 -0.139 0.000 1.422 41 G CA -0.315 44.707 45.100 -0.130 0.000 0.942 41 G HN 0.109 nan 8.290 nan 0.000 0.510 42 S N -1.832 113.829 115.700 -0.065 0.000 2.615 42 S HA 0.785 5.255 4.470 -0.000 0.000 0.269 42 S C -1.255 173.350 174.600 0.008 0.000 1.161 42 S CA -0.737 57.437 58.200 -0.043 0.000 0.817 42 S CB 1.661 64.836 63.200 -0.042 0.000 1.131 42 S HN 2.067 nan 8.310 nan 0.000 0.467 43 C N 1.534 120.852 119.300 0.031 0.000 3.146 43 C HA 0.663 5.123 4.460 -0.000 0.000 0.405 43 C C -1.944 173.105 174.990 0.098 0.000 1.012 43 C CA -0.490 58.565 59.018 0.063 0.000 1.217 43 C CB 0.174 27.939 27.740 0.041 0.000 1.599 43 C HN 1.061 nan 8.230 nan 0.000 0.567 44 Y N 6.734 127.041 120.300 0.012 0.000 2.342 44 Y HA 0.816 5.366 4.550 -0.000 0.000 0.334 44 Y C -0.870 175.045 175.900 0.024 0.000 1.067 44 Y CA -0.849 57.261 58.100 0.015 0.000 1.128 44 Y CB 1.111 39.577 38.460 0.010 0.000 1.200 44 Y HN 0.810 nan 8.280 nan 0.000 0.464 45 L N 6.180 126.993 121.223 -0.682 0.000 2.482 45 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 45 L C -1.786 174.792 176.870 -0.486 0.000 0.957 45 L CA -0.527 54.071 54.840 -0.402 0.000 0.836 45 L CB 2.216 44.176 42.059 -0.165 0.000 1.324 45 L HN 0.836 nan 8.230 nan 0.000 0.406 46 E N 5.462 125.505 120.200 -0.260 0.000 2.191 46 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 46 E C -0.968 175.601 176.600 -0.052 0.000 0.881 46 E CA -0.385 55.930 56.400 -0.143 0.000 0.757 46 E CB 2.694 32.371 29.700 -0.038 0.000 1.147 46 E HN 0.586 nan 8.360 nan 0.000 0.414 47 M N 3.322 122.904 119.600 -0.031 0.000 1.960 47 M HA 0.323 4.803 4.480 -0.000 0.000 0.271 47 M C 0.102 176.409 176.300 0.013 0.000 0.862 47 M CA 0.126 55.426 55.300 0.000 0.000 0.854 47 M CB 0.530 33.135 32.600 0.009 0.000 1.575 47 M HN 0.808 nan 8.290 nan 0.000 0.375 48 G N 2.945 111.756 108.800 0.018 0.000 2.514 48 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 48 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 48 G C 0.038 174.955 174.900 0.028 0.000 1.150 48 G CA 0.051 45.166 45.100 0.025 0.000 0.959 48 G HN 0.587 nan 8.290 nan 0.000 0.556 49 K N 1.695 122.114 120.400 0.032 0.000 2.487 49 K HA 0.202 4.521 4.320 -0.000 0.000 0.192 49 K C 0.920 177.542 176.600 0.037 0.000 1.027 49 K CA 0.306 56.615 56.287 0.038 0.000 1.054 49 K CB -0.536 31.987 32.500 0.040 0.000 0.824 49 K HN 0.461 nan 8.250 nan 0.000 0.510 50 N N 0.968 119.683 118.700 0.025 0.000 2.497 50 N HA 0.079 4.819 4.740 -0.000 0.000 0.271 50 N C -0.887 174.614 175.510 -0.016 0.000 1.142 50 N CA 0.205 53.264 53.050 0.014 0.000 0.965 50 N CB 0.638 39.132 38.487 0.011 0.000 1.077 50 N HN -0.151 nan 8.380 nan 0.000 0.462 51 K N 1.836 122.228 120.400 -0.013 0.000 2.579 51 K HA 0.397 4.717 4.320 -0.000 0.000 0.250 51 K C -1.249 175.307 176.600 -0.073 0.000 0.952 51 K CA -0.688 55.565 56.287 -0.057 0.000 0.857 51 K CB 1.500 34.067 32.500 0.111 0.000 1.123 51 K HN 0.315 nan 8.250 nan 0.000 0.433 52 V N 0.645 120.431 119.914 -0.213 0.000 3.001 52 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 52 V C -0.856 175.159 176.094 -0.132 0.000 1.099 52 V CA -0.979 61.248 62.300 -0.121 0.000 0.989 52 V CB 2.060 33.835 31.823 -0.081 0.000 1.040 52 V HN 0.780 nan 8.190 nan 0.000 0.434 53 I N 2.576 123.139 120.570 -0.011 0.000 2.534 53 I HA 0.859 5.029 4.170 -0.000 0.000 0.288 53 I C -0.283 175.847 176.117 0.023 0.000 1.077 53 I CA -0.614 60.719 61.300 0.056 0.000 1.051 53 I CB 1.570 39.665 38.000 0.158 0.000 1.234 53 I HN 1.180 nan 8.210 nan 0.000 0.425 54 A N 5.950 128.778 122.820 0.014 0.000 2.337 54 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 54 A C -0.878 176.697 177.584 -0.015 0.000 1.146 54 A CA -0.291 51.738 52.037 -0.013 0.000 0.800 54 A CB 1.511 20.492 19.000 -0.031 0.000 1.220 54 A HN 0.948 nan 8.150 nan 0.000 0.472 55 A N 1.182 123.998 122.820 -0.006 0.000 2.454 55 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 55 A C -1.142 176.372 177.584 -0.117 0.000 1.079 55 A CA -0.541 51.453 52.037 -0.072 0.000 0.731 55 A CB 1.625 20.622 19.000 -0.004 0.000 1.299 55 A HN 1.295 nan 8.150 nan 0.000 0.413 56 V N 0.775 120.484 119.914 -0.342 0.000 2.760 56 V HA 0.526 4.645 4.120 -0.000 0.000 0.309 56 V C -1.612 174.137 176.094 -0.574 0.000 1.077 56 V CA -0.253 61.870 62.300 -0.295 0.000 0.910 56 V CB 1.814 33.508 31.823 -0.215 0.000 1.008 56 V HN 0.735 nan 8.190 nan 0.000 0.424 57 F N 2.957 122.918 119.950 0.018 0.000 2.363 57 F HA 0.584 5.111 4.527 -0.000 0.000 0.366 57 F C 1.237 177.006 175.800 -0.052 0.000 1.083 57 F CA -0.588 57.421 58.000 0.015 0.000 1.176 57 F CB 1.094 40.146 39.000 0.087 0.000 1.432 57 F HN 0.641 nan 8.300 nan 0.000 0.482 58 G N 3.247 112.022 108.800 -0.043 0.000 3.168 58 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.238 58 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.238 58 G C -2.197 172.617 174.900 -0.145 0.000 1.256 58 G CA -0.978 44.050 45.100 -0.121 0.000 0.872 58 G HN 0.387 nan 8.290 nan 0.000 0.609 59 P HA -0.043 nan 4.420 nan 0.000 0.249 59 P C -0.131 177.072 177.300 -0.162 0.000 1.140 59 P CA 0.952 63.836 63.100 -0.360 0.000 0.803 59 P CB -0.118 31.045 31.700 -0.894 0.000 0.745 60 R N 1.835 122.280 120.500 -0.093 0.000 2.939 60 R HA 0.565 4.904 4.340 -0.000 0.000 0.254 60 R C -0.348 175.895 176.300 -0.095 0.000 1.123 60 R CA -1.175 54.888 56.100 -0.061 0.000 1.020 60 R CB 1.026 31.313 30.300 -0.022 0.000 1.206 60 R HN 0.172 nan 8.270 nan 0.000 0.491 61 E N 0.937 121.044 120.200 -0.156 0.000 2.217 61 E HA 0.057 4.407 4.350 -0.000 0.000 0.279 61 E C -0.596 175.775 176.600 -0.381 0.000 1.068 61 E CA -0.377 55.859 56.400 -0.275 0.000 0.882 61 E CB 1.574 31.030 29.700 -0.406 0.000 1.039 61 E HN 0.303 nan 8.360 nan 0.000 0.418 62 V N 6.602 126.382 119.914 -0.223 0.000 2.370 62 V HA -0.028 4.092 4.120 -0.000 0.000 0.257 62 V C 0.779 176.790 176.094 -0.139 0.000 1.064 62 V CA -0.011 62.196 62.300 -0.155 0.000 0.975 62 V CB -0.035 31.739 31.823 -0.083 0.000 1.067 62 V HN 0.745 nan 8.190 nan 0.000 0.485 63 H N 6.788 125.862 119.070 0.006 0.000 2.389 63 H HA 0.093 4.649 4.556 -0.000 0.000 0.299 63 H C -1.144 174.202 175.328 0.029 0.000 1.081 63 H CA 0.909 56.967 56.048 0.016 0.000 1.345 63 H CB -0.894 28.877 29.762 0.014 0.000 1.393 63 H HN 0.633 nan 8.280 nan 0.000 0.520 64 P HA 0.075 nan 4.420 nan 0.000 0.244 64 P C 0.694 178.044 177.300 0.083 0.000 1.723 64 P CA 0.074 63.255 63.100 0.134 0.000 1.110 64 P CB -0.436 31.320 31.700 0.094 0.000 1.972 65 R N 1.639 122.217 120.500 0.131 0.000 2.265 65 R HA -0.249 4.091 4.340 -0.000 0.000 0.268 65 R C 2.314 178.668 176.300 0.090 0.000 1.178 65 R CA 2.154 58.314 56.100 0.100 0.000 1.005 65 R CB -0.496 29.872 30.300 0.114 0.000 0.891 65 R HN 0.621 nan 8.270 nan 0.000 0.472 66 H N -0.867 118.220 119.070 0.029 0.000 2.495 66 H HA -0.055 4.501 4.556 -0.000 0.000 0.287 66 H C 1.316 176.657 175.328 0.021 0.000 1.033 66 H CA 0.921 56.983 56.048 0.023 0.000 1.307 66 H CB -0.262 29.512 29.762 0.020 0.000 1.401 66 H HN 0.279 nan 8.280 nan 0.000 0.555 67 L N 1.221 122.152 121.223 -0.486 0.000 2.688 67 L HA 0.156 4.496 4.340 -0.000 0.000 0.234 67 L C 0.685 177.473 176.870 -0.137 0.000 1.192 67 L CA -0.022 54.623 54.840 -0.324 0.000 0.984 67 L CB 0.041 41.860 42.059 -0.400 0.000 1.232 67 L HN 0.177 nan 8.230 nan 0.000 0.465 68 Q N 1.363 121.117 119.800 -0.078 0.000 2.360 68 Q HA 0.083 4.422 4.340 -0.000 0.000 0.254 68 Q C -0.573 175.420 176.000 -0.011 0.000 0.975 68 Q CA -0.505 55.278 55.803 -0.033 0.000 0.912 68 Q CB 1.032 29.764 28.738 -0.011 0.000 1.212 68 Q HN 0.074 nan 8.270 nan 0.000 0.452 69 D N 5.464 125.860 120.400 -0.006 0.000 2.351 69 D HA 0.079 4.719 4.640 -0.000 0.000 0.251 69 D C -1.670 174.638 176.300 0.013 0.000 1.137 69 D CA -1.841 52.162 54.000 0.006 0.000 0.879 69 D CB 1.592 42.397 40.800 0.009 0.000 1.181 69 D HN 0.426 nan 8.370 nan 0.000 0.448 70 P HA -0.033 nan 4.420 nan 0.000 0.240 70 P C 0.726 178.035 177.300 0.014 0.000 1.190 70 P CA 0.434 63.543 63.100 0.015 0.000 0.781 70 P CB 0.413 32.121 31.700 0.014 0.000 0.931 71 S N -1.371 114.337 115.700 0.014 0.000 2.578 71 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 71 S C 0.593 175.202 174.600 0.014 0.000 1.022 71 S CA -0.328 57.878 58.200 0.010 0.000 0.967 71 S CB -0.195 63.009 63.200 0.006 0.000 0.914 71 S HN 0.251 nan 8.310 nan 0.000 0.515 72 K N -0.482 119.934 120.400 0.027 0.000 2.617 72 K HA 0.771 5.091 4.320 -0.000 0.000 0.293 72 K C -1.187 175.452 176.600 0.065 0.000 1.034 72 K CA -0.918 55.396 56.287 0.044 0.000 0.884 72 K CB 0.851 33.373 32.500 0.036 0.000 1.541 72 K HN 0.065 nan 8.250 nan 0.000 0.409 73 A N 1.280 124.161 122.820 0.102 0.000 2.302 73 A HA 0.613 4.933 4.320 -0.000 0.000 0.285 73 A C 0.219 177.836 177.584 0.055 0.000 1.105 73 A CA -0.982 51.113 52.037 0.097 0.000 0.816 73 A CB -0.090 19.002 19.000 0.153 0.000 1.067 73 A HN 0.703 nan 8.150 nan 0.000 0.489 74 I N -0.664 119.922 120.570 0.027 0.000 2.498 74 I HA 0.627 4.797 4.170 -0.000 0.000 0.301 74 I C -1.003 175.120 176.117 0.010 0.000 0.984 74 I CA -0.840 60.468 61.300 0.014 0.000 1.204 74 I CB 1.296 39.291 38.000 -0.007 0.000 1.362 74 I HN 0.257 nan 8.210 nan 0.000 0.471 75 I N 4.616 125.198 120.570 0.019 0.000 2.378 75 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 75 I C -0.028 176.099 176.117 0.017 0.000 0.992 75 I CA -0.468 60.846 61.300 0.023 0.000 1.154 75 I CB 1.344 39.381 38.000 0.062 0.000 1.315 75 I HN 0.715 nan 8.210 nan 0.000 0.448 76 R N 5.357 125.848 120.500 -0.015 0.000 2.534 76 R HA 0.500 4.840 4.340 -0.000 0.000 0.301 76 R C -1.545 174.729 176.300 -0.043 0.000 0.961 76 R CA -0.781 55.300 56.100 -0.032 0.000 0.871 76 R CB 2.653 32.902 30.300 -0.084 0.000 1.170 76 R HN 0.531 nan 8.270 nan 0.000 0.446 77 Y N 2.052 122.277 120.300 -0.125 0.000 2.373 77 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 77 Y C -0.909 174.949 175.900 -0.071 0.000 0.979 77 Y CA -0.832 57.196 58.100 -0.119 0.000 1.080 77 Y CB 1.642 40.100 38.460 -0.003 0.000 1.190 77 Y HN 0.382 nan 8.280 nan 0.000 0.446 78 R N 5.663 126.007 120.500 -0.260 0.000 2.439 78 R HA 0.268 4.608 4.340 -0.000 0.000 0.310 78 R C -2.068 174.228 176.300 -0.007 0.000 0.955 78 R CA -0.850 55.242 56.100 -0.013 0.000 0.853 78 R CB 1.222 31.552 30.300 0.051 0.000 1.171 78 R HN 0.807 nan 8.270 nan 0.000 0.449 79 Y N 4.138 124.480 120.300 0.070 0.000 2.330 79 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 79 Y C -0.953 174.979 175.900 0.054 0.000 1.036 79 Y CA -0.259 57.894 58.100 0.088 0.000 1.125 79 Y CB 1.064 39.643 38.460 0.198 0.000 1.194 79 Y HN 0.652 nan 8.280 nan 0.000 0.469 80 N N 6.655 125.132 118.700 -0.373 0.000 2.371 80 N HA 0.364 5.104 4.740 -0.000 0.000 0.280 80 N C -1.770 173.516 175.510 -0.373 0.000 1.084 80 N CA -0.735 52.174 53.050 -0.236 0.000 0.892 80 N CB 1.327 39.760 38.487 -0.090 0.000 1.653 80 N HN 0.659 nan 8.380 nan 0.000 0.480 81 M N 2.547 122.003 119.600 -0.240 0.000 2.238 81 M HA 0.421 4.901 4.480 -0.000 0.000 0.350 81 M C 0.206 176.366 176.300 -0.234 0.000 1.138 81 M CA -0.634 54.533 55.300 -0.222 0.000 1.040 81 M CB 1.667 34.199 32.600 -0.112 0.000 1.639 81 M HN 0.573 nan 8.290 nan 0.000 0.451 82 A N 4.869 127.486 122.820 -0.337 0.000 2.462 82 A HA 0.339 4.659 4.320 -0.000 0.000 0.243 82 A C -1.429 175.808 177.584 -0.578 0.000 1.076 82 A CA -1.188 50.483 52.037 -0.609 0.000 0.773 82 A CB -0.393 17.946 19.000 -1.102 0.000 1.010 82 A HN 0.672 nan 8.150 nan 0.000 0.493 83 P HA -0.164 nan 4.420 nan 0.000 0.223 83 P C 0.583 177.784 177.300 -0.166 0.000 1.144 83 P CA 1.443 64.388 63.100 -0.259 0.000 0.783 83 P CB -0.172 31.439 31.700 -0.149 0.000 0.771 84 F N -1.235 118.716 119.950 0.001 0.000 2.641 84 F HA 0.353 4.880 4.527 -0.000 0.000 0.302 84 F C 1.478 177.282 175.800 0.007 0.000 1.098 84 F CA -0.177 57.826 58.000 0.005 0.000 1.318 84 F CB -0.918 38.085 39.000 0.004 0.000 1.035 84 F HN -0.184 nan 8.300 nan 0.000 0.551 85 S N -0.849 114.904 115.700 0.088 0.000 2.575 85 S HA 0.273 4.743 4.470 -0.000 0.000 0.215 85 S C 0.350 174.998 174.600 0.080 0.000 0.966 85 S CA -0.154 58.117 58.200 0.119 0.000 0.911 85 S CB -0.455 62.751 63.200 0.011 0.000 0.780 85 S HN 0.129 nan 8.310 nan 0.000 0.514 86 V N 1.210 121.163 119.914 0.064 0.000 3.019 86 V HA 0.376 4.496 4.120 -0.000 0.000 0.317 86 V C 1.408 177.537 176.094 0.057 0.000 1.094 86 V CA -0.835 61.495 62.300 0.050 0.000 1.000 86 V CB 1.881 33.722 31.823 0.030 0.000 1.060 86 V HN 0.277 nan 8.190 nan 0.000 0.443 87 E N 0.846 121.074 120.200 0.046 0.000 2.160 87 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 87 E C 0.684 177.309 176.600 0.042 0.000 0.991 87 E CA 1.235 57.661 56.400 0.044 0.000 0.810 87 E CB 0.304 30.026 29.700 0.037 0.000 0.742 87 E HN 0.669 nan 8.360 nan 0.000 0.466 88 E N 0.595 120.817 120.200 0.037 0.000 2.185 88 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 88 E C -0.951 175.668 176.600 0.032 0.000 0.879 88 E CA -0.802 55.618 56.400 0.033 0.000 0.756 88 E CB 0.802 30.518 29.700 0.026 0.000 1.152 88 E HN -0.043 nan 8.360 nan 0.000 0.416 89 R N 3.942 124.465 120.500 0.038 0.000 2.474 89 R HA -0.122 4.217 4.340 -0.000 0.000 0.290 89 R C -0.589 175.720 176.300 0.014 0.000 0.918 89 R CA 0.931 57.052 56.100 0.035 0.000 1.130 89 R CB 0.315 30.640 30.300 0.041 0.000 0.881 89 R HN 0.527 nan 8.270 nan 0.000 0.416 90 K N 4.135 124.533 120.400 -0.004 0.000 2.159 90 K HA 0.148 4.468 4.320 -0.000 0.000 0.266 90 K C -0.181 176.405 176.600 -0.023 0.000 0.975 90 K CA -0.664 55.614 56.287 -0.014 0.000 0.865 90 K CB 0.989 33.474 32.500 -0.024 0.000 1.087 90 K HN 0.513 nan 8.250 nan 0.000 0.446 91 R N 5.414 125.906 120.500 -0.013 0.000 2.449 91 R HA 0.118 4.458 4.340 -0.000 0.000 0.296 91 R C -1.983 174.303 176.300 -0.023 0.000 1.047 91 R CA -1.059 55.033 56.100 -0.013 0.000 1.018 91 R CB 0.372 30.669 30.300 -0.004 0.000 0.962 91 R HN 0.476 nan 8.270 nan 0.000 0.428 92 P HA 0.170 nan 4.420 nan 0.000 0.269 92 P C -0.277 177.010 177.300 -0.021 0.000 1.215 92 P CA 0.239 63.314 63.100 -0.041 0.000 0.780 92 P CB 0.789 32.462 31.700 -0.045 0.000 0.898 93 G N 1.557 110.347 108.800 -0.018 0.000 2.484 93 G HA2 0.051 4.011 3.960 -0.000 0.000 0.685 93 G HA3 0.051 4.011 3.960 -0.000 0.000 0.685 93 G C -3.150 171.760 174.900 0.016 0.000 1.294 93 G CA -0.858 44.242 45.100 0.001 0.000 0.879 93 G HN 0.626 nan 8.290 nan 0.000 0.646 94 P HA 0.433 nan 4.420 nan 0.000 0.274 94 P C -0.850 176.473 177.300 0.038 0.000 1.237 94 P CA -0.049 63.080 63.100 0.048 0.000 0.793 94 P CB 1.199 32.932 31.700 0.055 0.000 0.977 95 D N 0.544 120.972 120.400 0.045 0.000 2.614 95 D HA 0.225 4.865 4.640 -0.000 0.000 0.264 95 D C 0.952 177.268 176.300 0.026 0.000 1.092 95 D CA -0.794 53.224 54.000 0.031 0.000 1.071 95 D CB 1.356 42.175 40.800 0.031 0.000 1.443 95 D HN 0.186 nan 8.370 nan 0.000 0.528 96 R N -0.131 120.376 120.500 0.012 0.000 2.120 96 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 96 R C 2.213 178.508 176.300 -0.008 0.000 1.123 96 R CA 0.909 57.010 56.100 0.002 0.000 0.975 96 R CB -0.284 30.013 30.300 -0.005 0.000 0.866 96 R HN 0.494 nan 8.270 nan 0.000 0.446 97 R N 0.875 121.370 120.500 -0.009 0.000 2.066 97 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 97 R C 2.255 178.528 176.300 -0.045 0.000 1.131 97 R CA 1.753 57.832 56.100 -0.034 0.000 0.955 97 R CB -0.053 30.233 30.300 -0.024 0.000 0.851 97 R HN 0.058 nan 8.270 nan 0.000 0.432 98 S N 0.842 116.559 115.700 0.029 0.000 2.370 98 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 98 S C 1.891 176.529 174.600 0.064 0.000 1.033 98 S CA 1.562 59.826 58.200 0.105 0.000 1.011 98 S CB -0.244 63.070 63.200 0.190 0.000 0.852 98 S HN 0.322 nan 8.310 nan 0.000 0.457 99 I N 1.172 121.768 120.570 0.042 0.000 2.286 99 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 99 I C 2.721 178.837 176.117 -0.002 0.000 1.115 99 I CA 1.179 62.499 61.300 0.034 0.000 1.392 99 I CB -0.298 37.717 38.000 0.025 0.000 1.065 99 I HN 0.332 nan 8.210 nan 0.000 0.418 100 E N 1.257 121.434 120.200 -0.038 0.000 2.107 100 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 100 E C 2.371 178.907 176.600 -0.108 0.000 0.982 100 E CA 0.998 57.357 56.400 -0.068 0.000 0.809 100 E CB 0.107 29.761 29.700 -0.077 0.000 0.756 100 E HN 0.474 nan 8.360 nan 0.000 0.459 101 I N 0.624 121.096 120.570 -0.163 0.000 2.179 101 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 101 I C 2.484 178.527 176.117 -0.124 0.000 1.088 101 I CA 0.789 61.938 61.300 -0.251 0.000 1.357 101 I CB -0.199 37.439 38.000 -0.603 0.000 1.051 101 I HN 0.019 nan 8.210 nan 0.000 0.409 102 S N 0.467 116.182 115.700 0.025 0.000 2.374 102 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 102 S C 1.990 176.610 174.600 0.033 0.000 1.037 102 S CA 1.628 59.944 58.200 0.192 0.000 1.024 102 S CB -0.287 63.051 63.200 0.231 0.000 0.861 102 S HN 0.370 nan 8.310 nan 0.000 0.456 103 K N 0.838 121.228 120.400 -0.016 0.000 2.002 103 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 103 K C 2.140 178.677 176.600 -0.104 0.000 1.048 103 K CA 1.439 57.700 56.287 -0.045 0.000 0.930 103 K CB -0.487 31.990 32.500 -0.039 0.000 0.714 103 K HN 0.215 nan 8.250 nan 0.000 0.438 104 V N 0.724 120.555 119.914 -0.138 0.000 2.490 104 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 104 V C 1.793 177.742 176.094 -0.242 0.000 1.061 104 V CA 2.262 64.459 62.300 -0.172 0.000 1.064 104 V CB -0.135 31.584 31.823 -0.174 0.000 0.670 104 V HN 0.388 nan 8.190 nan 0.000 0.461 105 S N -0.347 115.148 115.700 -0.341 0.000 2.371 105 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 105 S C 1.944 176.270 174.600 -0.456 0.000 1.029 105 S CA 1.469 59.328 58.200 -0.568 0.000 0.978 105 S CB -0.338 62.135 63.200 -1.212 0.000 0.833 105 S HN 0.666 nan 8.310 nan 0.000 0.466 106 K N 1.490 121.699 120.400 -0.319 0.000 2.063 106 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 106 K C 1.645 178.233 176.600 -0.019 0.000 1.048 106 K CA 1.507 57.765 56.287 -0.049 0.000 0.928 106 K CB -0.145 32.367 32.500 0.020 0.000 0.713 106 K HN 0.416 nan 8.250 nan 0.000 0.442 107 E N -0.029 120.117 120.200 -0.090 0.000 2.152 107 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 107 E C 1.935 178.457 176.600 -0.129 0.000 0.983 107 E CA 0.797 57.146 56.400 -0.084 0.000 0.818 107 E CB -0.069 29.573 29.700 -0.096 0.000 0.758 107 E HN 0.416 nan 8.360 nan 0.000 0.467 108 A N 0.575 123.253 122.820 -0.237 0.000 1.972 108 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 108 A C 1.693 178.996 177.584 -0.467 0.000 1.169 108 A CA 1.092 52.888 52.037 -0.401 0.000 0.635 108 A CB -0.510 18.131 19.000 -0.598 0.000 0.810 108 A HN 0.200 nan 8.150 nan 0.000 0.446 109 F N -0.740 119.169 119.950 -0.069 0.000 2.698 109 F HA 0.122 4.648 4.527 -0.000 0.000 0.295 109 F C 2.214 178.010 175.800 -0.007 0.000 1.124 109 F CA 0.633 58.621 58.000 -0.020 0.000 1.426 109 F CB 0.066 39.070 39.000 0.008 0.000 1.120 109 F HN 0.226 nan 8.300 nan 0.000 0.583 110 E N 0.513 120.778 120.200 0.109 0.000 2.106 110 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 110 E C 2.271 178.894 176.600 0.039 0.000 0.984 110 E CA 0.916 57.357 56.400 0.069 0.000 0.806 110 E CB -0.105 29.613 29.700 0.030 0.000 0.750 110 E HN 0.345 nan 8.360 nan 0.000 0.458 111 A N 0.125 122.945 122.820 -0.000 0.000 2.167 111 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 111 A C 1.975 179.561 177.584 0.003 0.000 1.151 111 A CA 0.650 52.678 52.037 -0.015 0.000 0.735 111 A CB 0.370 19.337 19.000 -0.055 0.000 0.802 111 A HN 0.127 nan 8.150 nan 0.000 0.467 112 V N -0.587 119.347 119.914 0.033 0.000 3.484 112 V HA 0.232 4.352 4.120 -0.000 0.000 0.252 112 V C 0.727 176.882 176.094 0.101 0.000 1.282 112 V CA -0.050 62.286 62.300 0.060 0.000 1.104 112 V CB 0.079 31.939 31.823 0.062 0.000 0.868 112 V HN 0.401 nan 8.190 nan 0.000 0.457 113 I N 1.413 122.061 120.570 0.130 0.000 2.575 113 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 113 I C 0.436 176.616 176.117 0.105 0.000 1.085 113 I CA 0.345 61.724 61.300 0.130 0.000 1.403 113 I CB 1.056 39.140 38.000 0.141 0.000 1.409 113 I HN 0.134 nan 8.210 nan 0.000 0.557 114 M N 6.283 125.951 119.600 0.114 0.000 3.396 114 M HA 0.156 4.636 4.480 -0.000 0.000 0.255 114 M C 0.885 177.256 176.300 0.118 0.000 1.398 114 M CA -0.093 55.261 55.300 0.089 0.000 1.554 114 M CB -0.494 32.145 32.600 0.066 0.000 1.070 114 M HN 0.528 nan 8.290 nan 0.000 0.587 115 K N 0.474 120.943 120.400 0.116 0.000 2.211 115 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 115 K C 1.184 177.840 176.600 0.093 0.000 1.047 115 K CA 1.337 57.707 56.287 0.137 0.000 0.935 115 K CB 0.023 32.580 32.500 0.095 0.000 0.728 115 K HN 0.444 nan 8.250 nan 0.000 0.452 116 E N 0.893 121.111 120.200 0.030 0.000 2.265 116 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 116 E C 1.471 178.014 176.600 -0.095 0.000 0.996 116 E CA 0.699 57.089 56.400 -0.017 0.000 0.832 116 E CB -0.123 29.562 29.700 -0.024 0.000 0.756 116 E HN 0.275 nan 8.360 nan 0.000 0.491 117 L N -0.690 120.423 121.223 -0.182 0.000 2.465 117 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 117 L C 0.023 176.346 176.870 -0.913 0.000 1.145 117 L CA 0.398 54.907 54.840 -0.551 0.000 0.834 117 L CB 0.075 41.699 42.059 -0.724 0.000 0.944 117 L HN 0.086 nan 8.230 nan 0.000 0.451 118 F N -0.748 119.204 119.950 0.004 0.000 2.710 118 F HA 0.364 4.891 4.527 -0.000 0.000 0.345 118 F C -2.409 173.390 175.800 -0.002 0.000 1.362 118 F CA -2.179 55.822 58.000 0.001 0.000 1.175 118 F CB 0.339 39.340 39.000 0.002 0.000 1.561 118 F HN -0.235 nan 8.300 nan 0.000 0.593 119 P HA 0.210 nan 4.420 nan 0.000 0.269 119 P C 0.042 177.384 177.300 0.070 0.000 1.209 119 P CA 0.156 63.295 63.100 0.065 0.000 0.776 119 P CB 0.612 32.328 31.700 0.027 0.000 0.876 120 R N -1.505 119.022 120.500 0.045 0.000 3.977 120 R HA -0.140 4.200 4.340 -0.000 0.000 0.428 120 R C 0.191 176.501 176.300 0.016 0.000 1.079 120 R CA 1.387 57.502 56.100 0.026 0.000 1.269 120 R CB -2.700 27.615 30.300 0.025 0.000 1.856 120 R HN 0.443 nan 8.270 nan 0.000 0.551 121 S N -1.131 114.594 115.700 0.041 0.000 2.739 121 S HA 0.904 5.374 4.470 -0.000 0.000 0.306 121 S C -0.220 174.375 174.600 -0.008 0.000 1.115 121 S CA -0.338 57.868 58.200 0.010 0.000 0.985 121 S CB 2.122 65.346 63.200 0.040 0.000 1.133 121 S HN 0.381 nan 8.310 nan 0.000 0.541 122 A N 0.750 123.544 122.820 -0.043 0.000 2.435 122 A HA 0.822 5.142 4.320 -0.000 0.000 0.304 122 A C -1.226 176.321 177.584 -0.060 0.000 1.064 122 A CA -0.635 51.377 52.037 -0.042 0.000 0.727 122 A CB 0.708 19.682 19.000 -0.043 0.000 1.284 122 A HN 0.725 nan 8.150 nan 0.000 0.415 123 I N 2.399 122.935 120.570 -0.057 0.000 2.437 123 I HA 0.232 4.402 4.170 -0.000 0.000 0.279 123 I C -1.154 174.921 176.117 -0.070 0.000 1.028 123 I CA -0.505 60.751 61.300 -0.072 0.000 1.142 123 I CB 1.477 39.425 38.000 -0.087 0.000 1.266 123 I HN 0.509 nan 8.210 nan 0.000 0.461 124 D N 7.896 128.266 120.400 -0.050 0.000 2.249 124 D HA 0.460 5.100 4.640 -0.000 0.000 0.246 124 D C -0.111 176.019 176.300 -0.283 0.000 1.114 124 D CA 0.001 53.887 54.000 -0.190 0.000 0.854 124 D CB 2.271 42.993 40.800 -0.131 0.000 1.132 124 D HN 0.307 nan 8.370 nan 0.000 0.461 125 I N 2.461 122.746 120.570 -0.475 0.000 2.354 125 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 125 I C -0.547 175.139 176.117 -0.718 0.000 1.007 125 I CA -0.728 60.303 61.300 -0.449 0.000 1.167 125 I CB 0.612 38.426 38.000 -0.310 0.000 1.320 125 I HN 0.051 nan 8.210 nan 0.000 0.458 126 F N 5.739 125.598 119.950 -0.152 0.000 2.427 126 F HA 0.574 5.101 4.527 -0.000 0.000 0.346 126 F C -0.004 175.663 175.800 -0.220 0.000 1.120 126 F CA -0.913 56.989 58.000 -0.162 0.000 1.033 126 F CB 1.741 40.746 39.000 0.009 0.000 1.126 126 F HN 0.035 nan 8.300 nan 0.000 0.462 127 V N 2.743 122.573 119.914 -0.140 0.000 2.531 127 V HA 0.438 4.558 4.120 -0.000 0.000 0.301 127 V C -0.805 175.211 176.094 -0.129 0.000 1.034 127 V CA -0.711 61.508 62.300 -0.136 0.000 0.865 127 V CB 1.874 33.586 31.823 -0.186 0.000 0.995 127 V HN 0.651 nan 8.190 nan 0.000 0.424 128 E N 2.396 122.537 120.200 -0.099 0.000 2.210 128 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 128 E C -0.946 175.573 176.600 -0.135 0.000 0.883 128 E CA -0.481 55.837 56.400 -0.136 0.000 0.761 128 E CB 2.174 31.836 29.700 -0.063 0.000 1.156 128 E HN 0.619 nan 8.360 nan 0.000 0.412 129 V N 5.659 125.449 119.914 -0.206 0.000 2.350 129 V HA 0.314 4.434 4.120 -0.000 0.000 0.276 129 V C 0.292 176.353 176.094 -0.055 0.000 1.028 129 V CA -0.154 62.070 62.300 -0.126 0.000 0.860 129 V CB 0.626 32.350 31.823 -0.164 0.000 0.990 129 V HN 0.878 nan 8.190 nan 0.000 0.453 130 L N 3.561 124.814 121.223 0.050 0.000 2.179 130 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 130 L C 1.254 178.254 176.870 0.217 0.000 1.096 130 L CA 0.898 55.852 54.840 0.191 0.000 0.779 130 L CB -0.052 42.157 42.059 0.251 0.000 0.922 130 L HN 0.848 nan 8.230 nan 0.000 0.443 131 Q N -0.070 119.805 119.800 0.124 0.000 2.268 131 Q HA 0.609 4.949 4.340 -0.000 0.000 0.266 131 Q C -1.563 174.476 176.000 0.064 0.000 1.006 131 Q CA -0.428 55.442 55.803 0.112 0.000 0.824 131 Q CB 2.353 31.158 28.738 0.112 0.000 1.306 131 Q HN 0.127 nan 8.270 nan 0.000 0.424 132 A N 3.113 125.967 122.820 0.057 0.000 2.306 132 A HA 0.779 5.099 4.320 -0.000 0.000 0.330 132 A C -0.956 176.657 177.584 0.049 0.000 1.146 132 A CA -0.224 51.843 52.037 0.050 0.000 0.827 132 A CB 1.451 20.482 19.000 0.051 0.000 1.178 132 A HN 0.901 nan 8.150 nan 0.000 0.490 133 D N -0.584 119.844 120.400 0.047 0.000 2.825 133 D HA 0.528 5.168 4.640 -0.000 0.000 0.327 133 D C -0.434 175.889 176.300 0.038 0.000 1.277 133 D CA 0.068 54.091 54.000 0.039 0.000 0.950 133 D CB 1.683 42.505 40.800 0.037 0.000 1.438 133 D HN 0.772 nan 8.370 nan 0.000 0.526 134 A N -0.968 121.869 122.820 0.029 0.000 2.511 134 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 134 A C 1.095 178.700 177.584 0.035 0.000 1.069 134 A CA 1.206 53.257 52.037 0.025 0.000 0.763 134 A CB -0.273 18.737 19.000 0.016 0.000 1.001 134 A HN 1.188 nan 8.150 nan 0.000 0.498 135 G N 1.295 110.117 108.800 0.036 0.000 2.143 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 135 G C 1.243 176.186 174.900 0.072 0.000 0.981 135 G CA 1.148 46.274 45.100 0.044 0.000 0.665 135 G HN 2.046 nan 8.290 nan 0.000 0.528 136 S N 0.207 115.967 115.700 0.100 0.000 2.392 136 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 136 S C 2.134 176.871 174.600 0.228 0.000 1.041 136 S CA 1.780 60.071 58.200 0.152 0.000 1.026 136 S CB -0.416 62.898 63.200 0.191 0.000 0.845 136 S HN 0.837 nan 8.310 nan 0.000 0.465 137 R N 1.083 121.702 120.500 0.199 0.000 2.113 137 R HA -0.146 4.194 4.340 -0.000 0.000 0.244 137 R C 2.217 178.593 176.300 0.126 0.000 1.142 137 R CA 2.152 58.332 56.100 0.133 0.000 0.953 137 R CB -1.122 29.149 30.300 -0.048 0.000 0.860 137 R HN 0.504 nan 8.270 nan 0.000 0.438 138 T N 0.459 115.062 114.554 0.082 0.000 2.777 138 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 138 T C 1.760 176.520 174.700 0.100 0.000 1.040 138 T CA 1.235 63.380 62.100 0.074 0.000 1.141 138 T CB -0.255 68.648 68.868 0.057 0.000 0.868 138 T HN 0.512 nan 8.240 nan 0.000 0.444 139 A N 0.660 123.538 122.820 0.097 0.000 1.883 139 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 139 A C 2.704 180.349 177.584 0.102 0.000 1.186 139 A CA 1.733 53.816 52.037 0.075 0.000 0.624 139 A CB -1.362 17.667 19.000 0.048 0.000 0.822 139 A HN 0.637 nan 8.150 nan 0.000 0.444 140 C N -0.877 118.519 119.300 0.159 0.000 2.413 140 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 140 C C 2.636 177.794 174.990 0.281 0.000 1.248 140 C CA 1.019 60.166 59.018 0.216 0.000 1.742 140 C CB -1.564 26.383 27.740 0.345 0.000 2.017 140 C HN 0.632 nan 8.230 nan 0.000 0.481 141 L N 1.072 122.466 121.223 0.285 0.000 2.012 141 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 141 L C 2.431 179.490 176.870 0.314 0.000 1.073 141 L CA 1.531 56.574 54.840 0.339 0.000 0.748 141 L CB -0.722 41.438 42.059 0.168 0.000 0.891 141 L HN 0.453 nan 8.230 nan 0.000 0.431 142 N N 0.114 118.933 118.700 0.198 0.000 2.149 142 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 142 N C 1.771 177.365 175.510 0.141 0.000 1.019 142 N CA 1.561 54.709 53.050 0.163 0.000 0.857 142 N CB -0.223 38.332 38.487 0.113 0.000 0.997 142 N HN 0.345 nan 8.380 nan 0.000 0.426 143 A N 0.918 123.808 122.820 0.116 0.000 1.929 143 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 143 A C 2.381 180.004 177.584 0.066 0.000 1.176 143 A CA 1.519 53.597 52.037 0.068 0.000 0.628 143 A CB -0.594 18.423 19.000 0.029 0.000 0.816 143 A HN 0.299 nan 8.150 nan 0.000 0.444 144 A N -0.696 122.189 122.820 0.108 0.000 1.902 144 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 144 A C 2.464 180.006 177.584 -0.070 0.000 1.181 144 A CA 2.107 54.135 52.037 -0.014 0.000 0.623 144 A CB -0.956 18.062 19.000 0.029 0.000 0.818 144 A HN 0.531 nan 8.150 nan 0.000 0.443 145 S N -0.574 115.220 115.700 0.158 0.000 2.353 145 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 145 S C 1.924 176.581 174.600 0.095 0.000 1.035 145 S CA 1.751 60.085 58.200 0.223 0.000 1.025 145 S CB -0.530 62.872 63.200 0.338 0.000 0.902 145 S HN 0.305 nan 8.310 nan 0.000 0.440 146 V N 2.113 122.076 119.914 0.082 0.000 2.392 146 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 146 V C 2.796 178.904 176.094 0.022 0.000 1.059 146 V CA 1.830 64.160 62.300 0.050 0.000 1.051 146 V CB -1.299 30.555 31.823 0.052 0.000 0.658 146 V HN 0.623 nan 8.190 nan 0.000 0.455 147 A N -0.616 122.201 122.820 -0.006 0.000 1.930 147 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 147 A C 2.204 179.746 177.584 -0.069 0.000 1.175 147 A CA 1.550 53.563 52.037 -0.041 0.000 0.627 147 A CB -0.431 18.525 19.000 -0.074 0.000 0.815 147 A HN 0.499 nan 8.150 nan 0.000 0.443 148 L N -0.727 120.441 121.223 -0.092 0.000 2.056 148 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 148 L C 2.537 179.381 176.870 -0.044 0.000 1.078 148 L CA 0.915 55.697 54.840 -0.098 0.000 0.749 148 L CB -0.402 41.577 42.059 -0.134 0.000 0.901 148 L HN 0.242 nan 8.230 nan 0.000 0.433 149 V N -0.121 119.782 119.914 -0.019 0.000 2.295 149 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 149 V C 2.169 178.234 176.094 -0.048 0.000 1.049 149 V CA 2.126 64.407 62.300 -0.032 0.000 1.024 149 V CB -0.510 31.293 31.823 -0.035 0.000 0.648 149 V HN 0.500 nan 8.190 nan 0.000 0.447 150 D N 0.239 120.637 120.400 -0.004 0.000 2.271 150 D HA -0.149 4.491 4.640 -0.000 0.000 0.207 150 D C 1.762 178.098 176.300 0.060 0.000 0.983 150 D CA 1.384 55.433 54.000 0.083 0.000 0.878 150 D CB -0.015 40.844 40.800 0.099 0.000 0.920 150 D HN 0.443 nan 8.370 nan 0.000 0.479 151 A N -1.119 121.695 122.820 -0.010 0.000 2.267 151 A HA 0.507 4.827 4.320 -0.000 0.000 0.213 151 A C 1.697 179.268 177.584 -0.022 0.000 1.192 151 A CA 0.689 52.706 52.037 -0.033 0.000 0.851 151 A CB -0.141 18.806 19.000 -0.089 0.000 0.881 151 A HN 0.419 nan 8.150 nan 0.000 0.494 152 G N -0.193 108.597 108.800 -0.016 0.000 2.182 152 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.248 152 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.248 152 G C 0.260 175.167 174.900 0.012 0.000 1.042 152 G CA 0.421 45.519 45.100 -0.004 0.000 0.775 152 G HN 1.797 nan 8.290 nan 0.000 0.501 153 V N -1.805 118.109 119.914 -0.000 0.000 2.465 153 V HA 0.799 4.919 4.120 -0.000 0.000 0.279 153 V C -1.622 174.520 176.094 0.080 0.000 1.045 153 V CA -2.624 59.694 62.300 0.030 0.000 0.938 153 V CB 1.397 33.203 31.823 -0.029 0.000 0.986 153 V HN 0.071 nan 8.190 nan 0.000 0.467 154 P HA 0.287 nan 4.420 nan 0.000 0.262 154 P C -0.474 176.889 177.300 0.105 0.000 1.199 154 P CA 0.621 63.792 63.100 0.118 0.000 0.763 154 P CB 0.232 32.016 31.700 0.140 0.000 0.790 155 M N 2.143 121.793 119.600 0.083 0.000 2.619 155 M HA 0.320 4.800 4.480 -0.000 0.000 0.297 155 M C 1.077 177.418 176.300 0.069 0.000 1.229 155 M CA -0.806 54.548 55.300 0.090 0.000 0.860 155 M CB 2.643 35.309 32.600 0.109 0.000 1.741 155 M HN 0.132 nan 8.290 nan 0.000 0.462 156 K N 0.386 120.825 120.400 0.065 0.000 2.366 156 K HA 0.214 4.534 4.320 -0.000 0.000 0.198 156 K C 0.668 177.294 176.600 0.044 0.000 1.044 156 K CA 0.573 56.887 56.287 0.044 0.000 0.973 156 K CB 0.321 32.841 32.500 0.033 0.000 0.767 156 K HN 0.864 nan 8.250 nan 0.000 0.475 157 G N -0.166 108.672 108.800 0.063 0.000 2.336 157 G HA2 0.199 4.159 3.960 -0.000 0.000 0.286 157 G HA3 0.199 4.159 3.960 -0.000 0.000 0.286 157 G C -1.493 173.470 174.900 0.106 0.000 1.269 157 G CA -0.936 44.206 45.100 0.070 0.000 0.873 157 G HN -0.131 nan 8.290 nan 0.000 0.494 158 M N 0.272 119.953 119.600 0.134 0.000 2.528 158 M HA 0.579 5.059 4.480 -0.000 0.000 0.318 158 M C -0.494 175.897 176.300 0.152 0.000 1.195 158 M CA -0.542 54.867 55.300 0.183 0.000 1.000 158 M CB 1.938 34.704 32.600 0.276 0.000 1.615 158 M HN 0.287 nan 8.290 nan 0.000 0.469 159 I N 1.173 121.848 120.570 0.174 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.639 175.567 176.117 0.149 0.000 0.992 159 I CA -0.295 61.063 61.300 0.097 0.000 1.154 159 I CB 2.006 39.971 38.000 -0.058 0.000 1.315 159 I HN 0.628 nan 8.210 nan 0.000 0.448 160 T N 3.921 118.565 114.554 0.150 0.000 2.863 160 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 160 T C -0.613 174.187 174.700 0.166 0.000 1.009 160 T CA -0.655 61.554 62.100 0.182 0.000 0.989 160 T CB 1.894 70.898 68.868 0.226 0.000 1.004 160 T HN 0.527 nan 8.240 nan 0.000 0.455 161 S N 1.564 117.347 115.700 0.138 0.000 2.541 161 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 161 S C -1.294 173.379 174.600 0.121 0.000 1.112 161 S CA -0.550 57.714 58.200 0.107 0.000 0.925 161 S CB 1.584 64.808 63.200 0.041 0.000 1.067 161 S HN 0.692 nan 8.310 nan 0.000 0.479 162 V N 2.275 122.273 119.914 0.140 0.000 3.258 162 V HA 0.943 5.063 4.120 -0.000 0.000 0.299 162 V C -1.176 175.012 176.094 0.158 0.000 1.376 162 V CA -0.037 62.341 62.300 0.131 0.000 1.063 162 V CB 2.008 33.910 31.823 0.133 0.000 1.103 162 V HN 1.374 nan 8.190 nan 0.000 0.451 163 A N 2.271 125.169 122.820 0.129 0.000 2.384 163 A HA 0.941 5.261 4.320 -0.000 0.000 0.312 163 A C -1.336 176.340 177.584 0.152 0.000 1.113 163 A CA -0.575 51.547 52.037 0.141 0.000 0.779 163 A CB 2.024 21.061 19.000 0.061 0.000 1.307 163 A HN 1.135 nan 8.150 nan 0.000 0.436 164 V N 0.617 120.645 119.914 0.190 0.000 2.628 164 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 164 V C 0.778 176.942 176.094 0.116 0.000 1.045 164 V CA 0.217 62.614 62.300 0.162 0.000 0.905 164 V CB 1.725 33.682 31.823 0.223 0.000 0.997 164 V HN 1.301 nan 8.190 nan 0.000 0.436 165 G N 2.273 111.130 108.800 0.096 0.000 3.108 165 G HA2 0.752 4.712 3.960 -0.000 0.000 0.268 165 G HA3 0.752 4.712 3.960 -0.000 0.000 0.268 165 G C -1.239 173.711 174.900 0.084 0.000 1.361 165 G CA -0.697 44.448 45.100 0.075 0.000 1.047 165 G HN 0.619 nan 8.290 nan 0.000 0.540 166 K N -0.774 119.669 120.400 0.071 0.000 2.656 166 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 166 K C -1.328 175.314 176.600 0.069 0.000 1.002 166 K CA -0.536 55.794 56.287 0.072 0.000 0.880 166 K CB 1.524 34.061 32.500 0.062 0.000 1.232 166 K HN 0.797 nan 8.250 nan 0.000 0.456 167 A N 3.299 126.164 122.820 0.074 0.000 2.414 167 A HA 0.520 4.840 4.320 -0.000 0.000 0.306 167 A C -0.682 176.938 177.584 0.060 0.000 1.054 167 A CA -0.402 51.679 52.037 0.074 0.000 0.724 167 A CB 0.875 19.925 19.000 0.084 0.000 1.267 167 A HN 0.880 nan 8.150 nan 0.000 0.418 168 D N 1.105 121.537 120.400 0.053 0.000 2.737 168 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 168 D C 1.119 177.436 176.300 0.028 0.000 1.155 168 D CA 2.855 56.876 54.000 0.036 0.000 0.667 168 D CB -1.295 39.524 40.800 0.031 0.000 1.060 168 D HN 2.058 nan 8.370 nan 0.000 0.427 169 G N -0.534 108.286 108.800 0.032 0.000 2.179 169 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 169 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 169 G C 0.081 174.994 174.900 0.023 0.000 1.010 169 G CA 0.801 45.916 45.100 0.025 0.000 0.736 169 G HN 0.642 nan 8.290 nan 0.000 0.513 170 Q N -0.420 119.401 119.800 0.036 0.000 2.323 170 Q HA 0.679 5.019 4.340 -0.000 0.000 0.271 170 Q C 0.114 176.165 176.000 0.086 0.000 1.048 170 Q CA -0.916 54.909 55.803 0.037 0.000 0.792 170 Q CB 1.088 29.834 28.738 0.014 0.000 1.280 170 Q HN 0.310 nan 8.270 nan 0.000 0.441 171 L N 3.747 125.035 121.223 0.109 0.000 2.455 171 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 171 L C -0.024 176.987 176.870 0.234 0.000 1.174 171 L CA -0.535 54.398 54.840 0.156 0.000 0.869 171 L CB 0.275 42.430 42.059 0.160 0.000 1.130 171 L HN 0.580 nan 8.230 nan 0.000 0.474 172 V N 1.935 121.952 119.914 0.172 0.000 2.876 172 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 172 V C -0.653 175.489 176.094 0.080 0.000 1.085 172 V CA -1.080 61.310 62.300 0.150 0.000 0.945 172 V CB 2.039 33.939 31.823 0.128 0.000 1.017 172 V HN 0.543 nan 8.190 nan 0.000 0.428 173 L N 3.275 124.506 121.223 0.014 0.000 2.326 173 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 173 L C 0.502 177.382 176.870 0.018 0.000 1.092 173 L CA 0.960 55.799 54.840 -0.002 0.000 0.810 173 L CB 0.548 42.558 42.059 -0.081 0.000 1.153 173 L HN 1.091 nan 8.230 nan 0.000 0.439 174 D N 3.728 124.152 120.400 0.041 0.000 2.803 174 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 174 D C -2.241 174.083 176.300 0.040 0.000 1.182 174 D CA 0.238 54.264 54.000 0.042 0.000 0.726 174 D CB -0.380 40.439 40.800 0.031 0.000 0.987 174 D HN 0.389 nan 8.370 nan 0.000 0.412 175 P HA -0.027 nan 4.420 nan 0.000 0.265 175 P C 0.788 178.110 177.300 0.036 0.000 1.187 175 P CA -0.040 63.087 63.100 0.044 0.000 0.766 175 P CB 0.434 32.160 31.700 0.044 0.000 0.820 176 M N 1.496 121.120 119.600 0.039 0.000 2.219 176 M HA 0.300 4.780 4.480 -0.000 0.000 0.280 176 M C 1.541 177.858 176.300 0.027 0.000 1.189 176 M CA -0.414 54.908 55.300 0.036 0.000 1.010 176 M CB 0.784 33.411 32.600 0.044 0.000 1.422 176 M HN 0.116 nan 8.290 nan 0.000 0.504 177 K N 0.347 120.761 120.400 0.024 0.000 1.991 177 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 177 K C 1.636 178.229 176.600 -0.011 0.000 1.049 177 K CA 2.718 59.006 56.287 0.002 0.000 0.932 177 K CB -0.116 32.390 32.500 0.010 0.000 0.717 177 K HN 0.795 nan 8.250 nan 0.000 0.441 178 E N 0.713 120.941 120.200 0.047 0.000 2.147 178 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 178 E C 1.810 178.481 176.600 0.118 0.000 1.005 178 E CA 1.854 58.330 56.400 0.127 0.000 0.810 178 E CB -0.043 29.776 29.700 0.198 0.000 0.736 178 E HN 0.433 nan 8.360 nan 0.000 0.460 179 E N 0.041 120.289 120.200 0.080 0.000 2.107 179 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 179 E C 1.715 178.327 176.600 0.021 0.000 0.982 179 E CA 0.976 57.421 56.400 0.076 0.000 0.809 179 E CB -0.006 29.735 29.700 0.069 0.000 0.756 179 E HN 0.234 nan 8.360 nan 0.000 0.459 180 D N 0.571 120.956 120.400 -0.025 0.000 2.224 180 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 180 D C 1.201 177.416 176.300 -0.142 0.000 0.965 180 D CA 0.775 54.740 54.000 -0.057 0.000 0.852 180 D CB 0.022 40.793 40.800 -0.049 0.000 0.947 180 D HN 0.183 nan 8.370 nan 0.000 0.494 181 N N -1.365 117.168 118.700 -0.278 0.000 2.446 181 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 181 N C 0.584 175.584 175.510 -0.850 0.000 1.054 181 N CA 0.337 53.026 53.050 -0.601 0.000 0.905 181 N CB 0.343 38.314 38.487 -0.859 0.000 0.973 181 N HN 0.173 nan 8.380 nan 0.000 0.448 182 F N -0.462 119.498 119.950 0.017 0.000 2.856 182 F HA 0.307 4.834 4.527 -0.000 0.000 0.338 182 F C 1.541 177.351 175.800 0.017 0.000 1.100 182 F CA -0.832 57.177 58.000 0.015 0.000 1.150 182 F CB 0.369 39.378 39.000 0.016 0.000 1.101 182 F HN -0.148 nan 8.300 nan 0.000 0.548 183 G N 0.463 109.334 108.800 0.119 0.000 2.583 183 G HA2 0.161 4.121 3.960 -0.000 0.000 0.275 183 G HA3 0.161 4.121 3.960 -0.000 0.000 0.275 183 G C 0.396 175.337 174.900 0.067 0.000 1.342 183 G CA -0.055 45.100 45.100 0.091 0.000 1.030 183 G HN 0.225 nan 8.290 nan 0.000 0.520 184 E N -0.909 119.323 120.200 0.054 0.000 2.476 184 E HA 0.490 4.839 4.350 -0.000 0.000 0.199 184 E C 0.546 177.162 176.600 0.027 0.000 1.021 184 E CA 0.645 57.070 56.400 0.041 0.000 0.907 184 E CB 1.059 30.784 29.700 0.041 0.000 0.974 184 E HN 0.658 nan 8.360 nan 0.000 0.489 185 A N 0.597 123.433 122.820 0.026 0.000 2.590 185 A HA 0.532 4.852 4.320 -0.000 0.000 0.294 185 A C -1.955 175.636 177.584 0.012 0.000 1.046 185 A CA -0.841 51.204 52.037 0.014 0.000 0.684 185 A CB 1.372 20.385 19.000 0.022 0.000 1.279 185 A HN -0.012 nan 8.150 nan 0.000 0.415 186 D N 0.683 121.077 120.400 -0.009 0.000 2.757 186 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 186 D C -0.832 175.440 176.300 -0.048 0.000 1.168 186 D CA -0.051 53.939 54.000 -0.016 0.000 0.870 186 D CB 1.289 42.070 40.800 -0.032 0.000 1.411 186 D HN 0.568 nan 8.370 nan 0.000 0.525 187 M N 5.678 125.253 119.600 -0.041 0.000 1.996 187 M HA 0.378 4.858 4.480 -0.000 0.000 0.268 187 M C -2.825 173.355 176.300 -0.199 0.000 0.888 187 M CA -1.715 53.495 55.300 -0.151 0.000 0.939 187 M CB 1.946 34.490 32.600 -0.094 0.000 1.736 187 M HN 0.120 nan 8.290 nan 0.000 0.407 188 P HA 0.292 nan 4.420 nan 0.000 0.276 188 P C -1.417 175.668 177.300 -0.359 0.000 1.230 188 P CA 0.225 63.222 63.100 -0.171 0.000 0.776 188 P CB 0.597 32.213 31.700 -0.141 0.000 0.888 189 F N 1.311 121.163 119.950 -0.163 0.000 2.611 189 F HA 0.697 5.224 4.527 -0.000 0.000 0.324 189 F C 0.124 175.684 175.800 -0.401 0.000 1.061 189 F CA -0.688 57.104 58.000 -0.346 0.000 0.954 189 F CB 2.188 40.912 39.000 -0.459 0.000 1.301 189 F HN 0.311 nan 8.300 nan 0.000 0.482 190 A N 1.976 124.567 122.820 -0.381 0.000 2.437 190 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 190 A C -1.861 175.435 177.584 -0.481 0.000 1.038 190 A CA -0.440 51.404 52.037 -0.322 0.000 0.708 190 A CB 0.515 19.370 19.000 -0.242 0.000 1.251 190 A HN 0.558 nan 8.150 nan 0.000 0.409 191 F N 1.367 121.308 119.950 -0.014 0.000 2.522 191 F HA 0.634 5.161 4.527 -0.000 0.000 0.324 191 F C -0.018 175.743 175.800 -0.065 0.000 1.077 191 F CA -1.053 56.922 58.000 -0.042 0.000 0.944 191 F CB 1.989 40.953 39.000 -0.059 0.000 1.175 191 F HN 0.481 nan 8.300 nan 0.000 0.468 192 L N 4.076 125.376 121.223 0.129 0.000 2.276 192 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 192 L C -0.956 175.917 176.870 0.005 0.000 1.061 192 L CA -0.233 54.631 54.840 0.040 0.000 0.807 192 L CB 0.150 42.217 42.059 0.013 0.000 1.177 192 L HN 0.459 nan 8.230 nan 0.000 0.429 193 I N 5.858 126.397 120.570 -0.052 0.000 2.389 193 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 193 I C -0.081 175.922 176.117 -0.190 0.000 0.999 193 I CA -0.595 60.575 61.300 -0.216 0.000 1.129 193 I CB 1.275 38.978 38.000 -0.495 0.000 1.288 193 I HN 0.564 nan 8.210 nan 0.000 0.444 194 R N 4.139 124.537 120.500 -0.170 0.000 2.437 194 R HA 0.288 4.627 4.340 -0.000 0.000 0.310 194 R C -0.106 176.134 176.300 -0.098 0.000 0.955 194 R CA -0.914 55.132 56.100 -0.089 0.000 0.851 194 R CB 1.211 31.482 30.300 -0.048 0.000 1.161 194 R HN 0.608 nan 8.270 nan 0.000 0.446 195 N N 1.706 120.392 118.700 -0.024 0.000 2.699 195 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 195 N C 0.564 176.061 175.510 -0.022 0.000 0.993 195 N CA 1.379 54.438 53.050 0.016 0.000 0.759 195 N CB -0.761 37.730 38.487 0.006 0.000 0.906 195 N HN 1.064 nan 8.380 nan 0.000 0.541 196 G N -0.988 107.750 108.800 -0.102 0.000 2.155 196 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.257 196 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.257 196 G C 0.060 174.835 174.900 -0.209 0.000 0.983 196 G CA 0.869 45.888 45.100 -0.136 0.000 0.676 196 G HN 0.717 nan 8.290 nan 0.000 0.528 197 K N -0.475 119.781 120.400 -0.240 0.000 2.371 197 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 197 K C -0.259 176.205 176.600 -0.227 0.000 0.934 197 K CA -1.273 54.898 56.287 -0.194 0.000 0.798 197 K CB 1.001 33.428 32.500 -0.121 0.000 1.204 197 K HN -0.014 nan 8.250 nan 0.000 0.427 198 I N 4.184 124.617 120.570 -0.229 0.000 2.436 198 I HA -0.030 4.140 4.170 -0.000 0.000 0.289 198 I C 1.320 177.361 176.117 -0.126 0.000 1.083 198 I CA 0.466 61.631 61.300 -0.226 0.000 1.372 198 I CB 0.870 38.653 38.000 -0.361 0.000 1.408 198 I HN 0.656 nan 8.210 nan 0.000 0.516 199 E N 3.503 123.660 120.200 -0.072 0.000 2.045 199 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 199 E C 0.393 176.996 176.600 0.005 0.000 0.968 199 E CA 0.838 57.218 56.400 -0.034 0.000 0.813 199 E CB 0.175 29.859 29.700 -0.027 0.000 0.780 199 E HN 0.722 nan 8.360 nan 0.000 0.455 200 S N -0.454 115.275 115.700 0.049 0.000 2.643 200 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 200 S C -0.437 174.249 174.600 0.143 0.000 1.166 200 S CA -1.049 57.197 58.200 0.078 0.000 0.815 200 S CB 1.020 64.239 63.200 0.031 0.000 1.139 200 S HN 0.223 nan 8.310 nan 0.000 0.472 201 I N -0.687 119.945 120.570 0.103 0.000 2.428 201 I HA 0.817 4.987 4.170 -0.000 0.000 0.296 201 I C 0.539 176.615 176.117 -0.067 0.000 0.985 201 I CA -0.833 60.476 61.300 0.015 0.000 1.260 201 I CB 1.629 39.622 38.000 -0.010 0.000 1.389 201 I HN 0.855 nan 8.210 nan 0.000 0.484 202 A N 6.840 129.575 122.820 -0.142 0.000 2.167 202 A HA 0.437 4.757 4.320 -0.000 0.000 0.208 202 A C 0.350 177.810 177.584 -0.206 0.000 1.198 202 A CA 0.048 51.984 52.037 -0.168 0.000 0.863 202 A CB 0.242 19.114 19.000 -0.212 0.000 0.904 202 A HN 0.736 nan 8.150 nan 0.000 0.484 203 L N -0.380 120.703 121.223 -0.234 0.000 2.493 203 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 203 L C -2.030 174.680 176.870 -0.267 0.000 0.954 203 L CA -0.689 54.007 54.840 -0.240 0.000 0.844 203 L CB 2.025 43.931 42.059 -0.257 0.000 1.302 203 L HN 0.195 nan 8.230 nan 0.000 0.405 204 L N 4.622 125.683 121.223 -0.269 0.000 2.528 204 L HA 0.556 4.896 4.340 -0.000 0.000 0.267 204 L C -1.560 175.108 176.870 -0.337 0.000 0.961 204 L CA -0.044 54.572 54.840 -0.374 0.000 0.866 204 L CB 1.796 43.712 42.059 -0.238 0.000 1.248 204 L HN 0.756 nan 8.230 nan 0.000 0.404 205 Q N 5.026 124.577 119.800 -0.416 0.000 2.421 205 Q HA 0.678 5.018 4.340 -0.000 0.000 0.280 205 Q C -1.502 174.311 176.000 -0.313 0.000 1.085 205 Q CA -0.820 54.807 55.803 -0.293 0.000 0.807 205 Q CB 3.488 32.084 28.738 -0.236 0.000 1.405 205 Q HN 0.522 nan 8.270 nan 0.000 0.419 206 M N 2.013 121.489 119.600 -0.208 0.000 2.333 206 M HA 0.402 4.882 4.480 -0.000 0.000 0.286 206 M C -2.277 173.960 176.300 -0.104 0.000 1.113 206 M CA -0.209 54.992 55.300 -0.165 0.000 0.959 206 M CB 2.224 34.729 32.600 -0.158 0.000 1.776 206 M HN 0.663 nan 8.290 nan 0.000 0.492 207 D N 2.383 122.734 120.400 -0.082 0.000 2.787 207 D HA 0.901 5.541 4.640 -0.000 0.000 0.246 207 D C 0.059 176.336 176.300 -0.038 0.000 1.150 207 D CA 0.602 54.568 54.000 -0.057 0.000 0.864 207 D CB 2.131 42.896 40.800 -0.058 0.000 1.481 207 D HN 1.006 nan 8.370 nan 0.000 0.509 208 G N 1.406 110.191 108.800 -0.025 0.000 2.366 208 G HA2 0.183 4.143 3.960 -0.000 0.000 0.190 208 G HA3 0.183 4.143 3.960 -0.000 0.000 0.190 208 G C -1.471 173.427 174.900 -0.004 0.000 1.299 208 G CA -1.005 44.089 45.100 -0.010 0.000 1.056 208 G HN 0.506 nan 8.290 nan 0.000 0.468 209 R N -0.038 120.466 120.500 0.006 0.000 2.512 209 R HA 0.697 5.037 4.340 -0.000 0.000 0.291 209 R C -1.064 175.245 176.300 0.016 0.000 1.097 209 R CA -0.495 55.610 56.100 0.009 0.000 0.940 209 R CB 0.880 31.187 30.300 0.011 0.000 1.198 209 R HN 0.630 nan 8.270 nan 0.000 0.429 210 M N 1.941 121.551 119.600 0.016 0.000 2.575 210 M HA 0.333 4.813 4.480 -0.000 0.000 0.284 210 M C -0.297 176.016 176.300 0.022 0.000 1.253 210 M CA -1.030 54.284 55.300 0.024 0.000 0.861 210 M CB 2.745 35.365 32.600 0.033 0.000 1.733 210 M HN 0.689 nan 8.290 nan 0.000 0.462 211 T N -1.998 112.571 114.554 0.025 0.000 2.918 211 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 211 T C 0.983 175.698 174.700 0.025 0.000 1.001 211 T CA -0.760 61.352 62.100 0.021 0.000 1.041 211 T CB 1.788 70.666 68.868 0.018 0.000 1.028 211 T HN 0.766 nan 8.240 nan 0.000 0.511 212 R N 0.964 121.477 120.500 0.021 0.000 2.119 212 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 212 R C 1.115 177.433 176.300 0.029 0.000 1.146 212 R CA 2.535 58.649 56.100 0.024 0.000 0.962 212 R CB -1.086 29.224 30.300 0.017 0.000 0.863 212 R HN 0.838 nan 8.270 nan 0.000 0.442 213 D N -0.089 120.325 120.400 0.024 0.000 2.178 213 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 213 D C 1.716 178.036 176.300 0.034 0.000 0.974 213 D CA 1.198 55.213 54.000 0.025 0.000 0.841 213 D CB -0.061 40.749 40.800 0.017 0.000 0.953 213 D HN 0.487 nan 8.370 nan 0.000 0.478 214 E N 0.202 120.425 120.200 0.038 0.000 2.208 214 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 214 E C 2.009 178.652 176.600 0.071 0.000 0.988 214 E CA 0.303 56.733 56.400 0.050 0.000 0.828 214 E CB 0.227 29.955 29.700 0.047 0.000 0.763 214 E HN 0.137 nan 8.360 nan 0.000 0.478 215 V N 1.771 121.728 119.914 0.072 0.000 2.358 215 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 215 V C 2.124 178.283 176.094 0.108 0.000 1.047 215 V CA 1.656 64.019 62.300 0.104 0.000 1.035 215 V CB -0.348 31.526 31.823 0.086 0.000 0.658 215 V HN 0.174 nan 8.190 nan 0.000 0.452 216 K N -0.213 120.229 120.400 0.070 0.000 2.026 216 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 216 K C 2.303 178.924 176.600 0.035 0.000 1.048 216 K CA 1.670 57.987 56.287 0.050 0.000 0.929 216 K CB -0.242 32.278 32.500 0.033 0.000 0.713 216 K HN 0.505 nan 8.250 nan 0.000 0.439 217 Q N 0.277 120.103 119.800 0.042 0.000 2.096 217 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 217 Q C 2.161 178.187 176.000 0.044 0.000 0.982 217 Q CA 1.651 57.479 55.803 0.042 0.000 0.850 217 Q CB -0.240 28.531 28.738 0.054 0.000 0.901 217 Q HN 0.357 nan 8.270 nan 0.000 0.422 218 A N 0.836 123.699 122.820 0.072 0.000 1.908 218 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 218 A C 2.032 179.588 177.584 -0.045 0.000 1.181 218 A CA 1.392 53.485 52.037 0.093 0.000 0.627 218 A CB -0.733 18.390 19.000 0.206 0.000 0.818 218 A HN 0.362 nan 8.150 nan 0.000 0.445 219 I N -0.579 119.935 120.570 -0.093 0.000 2.286 219 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 219 I C 2.428 178.415 176.117 -0.217 0.000 1.115 219 I CA 1.206 62.329 61.300 -0.294 0.000 1.392 219 I CB -0.418 37.521 38.000 -0.102 0.000 1.065 219 I HN 0.277 nan 8.210 nan 0.000 0.418 220 E N 0.866 120.998 120.200 -0.114 0.000 2.047 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 220 E C 2.299 178.837 176.600 -0.104 0.000 0.987 220 E CA 0.997 57.334 56.400 -0.104 0.000 0.799 220 E CB -0.346 29.326 29.700 -0.046 0.000 0.752 220 E HN 0.483 nan 8.360 nan 0.000 0.449 221 L N 0.529 121.718 121.223 -0.057 0.000 2.046 221 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 221 L C 2.327 179.148 176.870 -0.081 0.000 1.077 221 L CA 1.338 56.151 54.840 -0.045 0.000 0.747 221 L CB -0.278 41.794 42.059 0.021 0.000 0.896 221 L HN 0.057 nan 8.230 nan 0.000 0.432 222 A N -0.072 122.684 122.820 -0.107 0.000 1.877 222 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 222 A C 2.246 179.760 177.584 -0.117 0.000 1.186 222 A CA 1.844 53.837 52.037 -0.073 0.000 0.620 222 A CB -0.435 18.400 19.000 -0.276 0.000 0.822 222 A HN 0.389 nan 8.150 nan 0.000 0.443 223 K N -0.411 119.787 120.400 -0.337 0.000 2.103 223 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 223 K C 2.216 178.626 176.600 -0.318 0.000 1.048 223 K CA 1.685 57.622 56.287 -0.582 0.000 0.930 223 K CB -0.165 32.008 32.500 -0.543 0.000 0.716 223 K HN 0.538 nan 8.250 nan 0.000 0.444 224 K N 0.420 120.702 120.400 -0.197 0.000 2.097 224 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 224 K C 2.117 178.659 176.600 -0.096 0.000 1.050 224 K CA 1.532 57.739 56.287 -0.133 0.000 0.938 224 K CB -0.147 32.287 32.500 -0.110 0.000 0.718 224 K HN 0.222 nan 8.250 nan 0.000 0.442 225 G N 0.260 109.014 108.800 -0.076 0.000 2.403 225 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 225 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 225 G C 1.551 176.457 174.900 0.009 0.000 1.154 225 G CA 0.707 45.790 45.100 -0.028 0.000 0.784 225 G HN 0.411 nan 8.290 nan 0.000 0.538 226 A N 0.910 123.733 122.820 0.006 0.000 1.883 226 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 226 A C 2.420 180.030 177.584 0.044 0.000 1.186 226 A CA 1.376 53.448 52.037 0.059 0.000 0.624 226 A CB -0.537 18.487 19.000 0.041 0.000 0.822 226 A HN 0.340 nan 8.150 nan 0.000 0.444 227 L N -0.867 120.334 121.223 -0.037 0.000 2.079 227 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 227 L C 2.927 179.861 176.870 0.107 0.000 1.081 227 L CA 1.747 56.603 54.840 0.026 0.000 0.752 227 L CB -0.596 41.434 42.059 -0.049 0.000 0.896 227 L HN 0.505 nan 8.230 nan 0.000 0.433 228 Q N -0.115 119.713 119.800 0.047 0.000 2.050 228 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 228 Q C 2.311 178.345 176.000 0.058 0.000 0.980 228 Q CA 1.577 57.405 55.803 0.040 0.000 0.840 228 Q CB -0.147 28.596 28.738 0.009 0.000 0.898 228 Q HN 0.538 nan 8.270 nan 0.000 0.424 229 I N -0.386 120.230 120.570 0.075 0.000 2.394 229 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 229 I C 2.166 178.344 176.117 0.101 0.000 1.136 229 I CA 0.863 62.210 61.300 0.079 0.000 1.425 229 I CB -0.256 37.800 38.000 0.093 0.000 1.079 229 I HN 0.245 nan 8.210 nan 0.000 0.425 230 Y N 2.143 122.454 120.300 0.019 0.000 2.207 230 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 230 Y C 2.433 178.342 175.900 0.015 0.000 1.156 230 Y CA 1.596 59.708 58.100 0.020 0.000 1.182 230 Y CB -0.099 38.365 38.460 0.007 0.000 0.979 230 Y HN 0.102 nan 8.280 nan 0.000 0.521 231 E N -0.166 119.981 120.200 -0.087 0.000 2.208 231 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 231 E C 2.138 178.655 176.600 -0.139 0.000 0.988 231 E CA 1.220 57.521 56.400 -0.165 0.000 0.828 231 E CB -0.265 29.418 29.700 -0.028 0.000 0.763 231 E HN 0.630 nan 8.360 nan 0.000 0.478 232 M N -0.049 119.506 119.600 -0.075 0.000 2.349 232 M HA -0.096 4.384 4.480 -0.000 0.000 0.266 232 M C 2.140 178.404 176.300 -0.061 0.000 1.076 232 M CA 1.019 56.291 55.300 -0.046 0.000 1.126 232 M CB -0.066 32.528 32.600 -0.009 0.000 1.392 232 M HN 0.009 nan 8.290 nan 0.000 0.440 233 Q N -0.015 119.730 119.800 -0.092 0.000 2.079 233 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 233 Q C 2.130 178.053 176.000 -0.128 0.000 0.974 233 Q CA 1.199 56.955 55.803 -0.080 0.000 0.840 233 Q CB 0.066 28.773 28.738 -0.052 0.000 0.898 233 Q HN 0.454 nan 8.270 nan 0.000 0.430 234 R N 0.374 120.721 120.500 -0.255 0.000 2.073 234 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 234 R C 2.249 178.484 176.300 -0.108 0.000 1.134 234 R CA 1.103 57.067 56.100 -0.226 0.000 0.952 234 R CB -0.237 29.865 30.300 -0.331 0.000 0.850 234 R HN 0.272 nan 8.270 nan 0.000 0.433 235 E N 0.854 120.999 120.200 -0.092 0.000 2.085 235 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 235 E C 1.871 178.465 176.600 -0.009 0.000 0.994 235 E CA 1.427 57.803 56.400 -0.040 0.000 0.801 235 E CB 0.005 29.685 29.700 -0.033 0.000 0.743 235 E HN 0.320 nan 8.360 nan 0.000 0.453 236 A N 1.140 123.957 122.820 -0.006 0.000 1.877 236 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 236 A C 2.288 179.907 177.584 0.058 0.000 1.186 236 A CA 1.391 53.443 52.037 0.025 0.000 0.620 236 A CB -0.601 18.415 19.000 0.027 0.000 0.822 236 A HN 0.280 nan 8.150 nan 0.000 0.443 237 I N -0.480 120.121 120.570 0.052 0.000 2.163 237 I HA -0.239 3.930 4.170 -0.000 0.000 0.240 237 I C 2.454 178.675 176.117 0.173 0.000 1.081 237 I CA 1.147 62.515 61.300 0.114 0.000 1.353 237 I CB -0.425 37.579 38.000 0.007 0.000 1.054 237 I HN 0.287 nan 8.210 nan 0.000 0.407 238 L N 0.260 121.527 121.223 0.073 0.000 2.012 238 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 238 L C 2.799 179.728 176.870 0.098 0.000 1.073 238 L CA 1.459 56.347 54.840 0.079 0.000 0.748 238 L CB -0.682 41.390 42.059 0.022 0.000 0.891 238 L HN 0.224 nan 8.230 nan 0.000 0.431 239 R N 0.374 120.911 120.500 0.062 0.000 2.112 239 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 239 R C 2.451 178.776 176.300 0.042 0.000 1.137 239 R CA 2.152 58.277 56.100 0.041 0.000 0.944 239 R CB -0.194 30.123 30.300 0.027 0.000 0.857 239 R HN 0.082 nan 8.270 nan 0.000 0.435 240 R N -0.955 119.583 120.500 0.063 0.000 2.189 240 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 240 R C 0.972 177.208 176.300 -0.108 0.000 1.092 240 R CA 1.483 57.578 56.100 -0.009 0.000 0.989 240 R CB -0.112 30.199 30.300 0.018 0.000 0.876 240 R HN 0.379 nan 8.270 nan 0.000 0.457 241 Y N -1.060 119.236 120.300 -0.007 0.000 2.467 241 Y HA 0.275 4.824 4.550 -0.000 0.000 0.250 241 Y C 1.402 177.300 175.900 -0.004 0.000 1.155 241 Y CA -0.306 57.791 58.100 -0.005 0.000 1.249 241 Y CB 0.238 38.695 38.460 -0.005 0.000 1.146 241 Y HN -0.059 nan 8.280 nan 0.000 0.524 242 I N 0.156 120.789 120.570 0.104 0.000 2.194 242 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 242 I C 2.447 178.588 176.117 0.040 0.000 1.093 242 I CA 1.976 63.314 61.300 0.064 0.000 1.355 242 I CB -0.198 37.823 38.000 0.036 0.000 1.046 242 I HN 0.291 nan 8.210 nan 0.000 0.413 243 E N 1.049 121.254 120.200 0.010 0.000 2.031 243 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 243 E C 2.274 178.875 176.600 0.002 0.000 0.994 243 E CA 2.290 58.687 56.400 -0.005 0.000 0.800 243 E CB 0.045 29.727 29.700 -0.031 0.000 0.752 243 E HN 0.424 nan 8.360 nan 0.000 0.447 244 V N -0.994 118.917 119.914 -0.006 0.000 2.490 244 V HA -0.067 4.052 4.120 -0.000 0.000 0.250 244 V C 2.301 178.430 176.094 0.058 0.000 1.061 244 V CA 1.798 64.109 62.300 0.018 0.000 1.064 244 V CB -1.509 30.323 31.823 0.014 0.000 0.670 244 V HN 0.353 nan 8.190 nan 0.000 0.461 245 G N 0.158 109.011 108.800 0.088 0.000 2.446 245 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 245 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 245 G C 1.454 176.382 174.900 0.046 0.000 1.168 245 G CA 1.032 46.180 45.100 0.080 0.000 0.771 245 G HN 0.612 nan 8.290 nan 0.000 0.551 246 E N -0.027 120.195 120.200 0.036 0.000 2.077 246 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 246 E C 2.318 178.929 176.600 0.019 0.000 0.989 246 E CA 0.939 57.353 56.400 0.023 0.000 0.800 246 E CB -0.149 29.561 29.700 0.017 0.000 0.746 246 E HN 0.634 nan 8.360 nan 0.000 0.452 247 E N 0.580 120.790 120.200 0.018 0.000 2.058 247 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 247 E C 2.095 178.706 176.600 0.018 0.000 0.997 247 E CA 1.221 57.630 56.400 0.014 0.000 0.801 247 E CB -0.008 29.697 29.700 0.010 0.000 0.746 247 E HN 0.088 nan 8.360 nan 0.000 0.450 248 M N 1.315 120.930 119.600 0.026 0.000 2.117 248 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 248 M C 1.604 177.918 176.300 0.022 0.000 1.065 248 M CA 1.927 57.243 55.300 0.027 0.000 1.114 248 M CB -0.313 32.309 32.600 0.037 0.000 1.361 248 M HN 0.059 nan 8.290 nan 0.000 0.408 249 D N -0.642 119.771 120.400 0.022 0.000 2.123 249 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 249 D C 1.892 178.200 176.300 0.014 0.000 0.992 249 D CA 1.524 55.534 54.000 0.018 0.000 0.833 249 D CB -0.042 40.768 40.800 0.018 0.000 0.954 249 D HN 0.502 nan 8.370 nan 0.000 0.455 250 E N 0.042 120.250 120.200 0.013 0.000 2.031 250 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 250 E C 2.154 178.760 176.600 0.010 0.000 0.994 250 E CA 1.146 57.552 56.400 0.010 0.000 0.800 250 E CB -0.366 29.339 29.700 0.009 0.000 0.752 250 E HN 0.401 nan 8.360 nan 0.000 0.447 251 I N 0.280 120.857 120.570 0.011 0.000 2.179 251 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 251 I C 1.190 177.314 176.117 0.011 0.000 1.088 251 I CA 0.990 62.296 61.300 0.011 0.000 1.357 251 I CB -0.487 37.520 38.000 0.012 0.000 1.051 251 I HN 0.097 nan 8.210 nan 0.000 0.409 252 T N 0.000 114.562 114.554 0.013 0.000 3.816 252 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 252 T CA 0.000 62.107 62.100 0.012 0.000 1.349 252 T CB 0.000 68.876 68.868 0.014 0.000 0.612 252 T HN 0.000 nan 8.240 nan 0.000 0.658