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 2c19_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTPANRAYPY TRLRRNRRDD FSRRLVRENV LTVDDLILPV FVLDGVNQRE DATA SEQUENCE SIPSMPGVER LSIDQLLIEA EEWVALGIPA LALFPVTPVE KKSLDAAEAY DATA SEQUENCE NPEGIAQRAT RALRERFPEL GIITDVALDP FTTHGQDGIL DDDGYVLNDV DATA SEQUENCE SIDVLVRQAL SHAEAGAQVV APSDMMDGRI GAIREALESA GHTNVRVMAY DATA SEQUENCE SAXYASAYYG PFRDAVGSAX XXXXGNKATY QMDPANSDEA LHEVAADLAE DATA SEQUENCE GADMVMVKPG MPYLDIVRRV KDEFRAPTFV YQVSGEYAMH MGAIQNGWLA DATA SEQUENCE ESVILESLTA FKRAGADGIL TYFAKQAAEQ LRRG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 T N 8.022 122.103 114.554 -0.788 0.000 2.791 4 T HA 0.344 4.694 4.350 0.000 0.000 0.288 4 T C -1.945 172.137 174.700 -1.030 0.000 0.999 4 T CA -1.132 60.565 62.100 -0.671 0.000 0.952 4 T CB 1.733 70.405 68.868 -0.326 0.000 0.938 4 T HN 0.355 nan 8.240 nan 0.000 0.444 5 P HA 0.083 nan 4.420 nan 0.000 0.222 5 P C 0.815 177.982 177.300 -0.222 0.000 1.147 5 P CA 0.647 63.481 63.100 -0.444 0.000 0.790 5 P CB -0.002 31.628 31.700 -0.116 0.000 0.780 6 A N -0.966 121.732 122.820 -0.205 0.000 2.832 6 A HA -0.273 4.047 4.320 0.000 0.000 0.280 6 A C 0.705 178.250 177.584 -0.065 0.000 1.464 6 A CA 0.872 52.837 52.037 -0.120 0.000 0.804 6 A CB -2.772 16.163 19.000 -0.109 0.000 1.020 6 A HN 0.316 nan 8.150 nan 0.000 0.563 7 N N -2.053 116.618 118.700 -0.049 0.000 2.708 7 N HA -0.191 4.549 4.740 0.000 0.000 0.251 7 N C 0.010 175.530 175.510 0.016 0.000 1.123 7 N CA 1.759 54.801 53.050 -0.014 0.000 0.739 7 N CB -1.163 37.311 38.487 -0.023 0.000 1.113 7 N HN 0.949 nan 8.380 nan 0.000 0.561 8 R N 0.508 121.023 120.500 0.025 0.000 2.484 8 R HA 0.394 4.734 4.340 0.000 0.000 0.293 8 R C 0.427 176.787 176.300 0.100 0.000 1.023 8 R CA 0.803 56.941 56.100 0.063 0.000 1.037 8 R CB 0.565 30.904 30.300 0.066 0.000 0.951 8 R HN 0.267 nan 8.270 nan 0.000 0.418 9 A N 3.375 126.281 122.820 0.144 0.000 2.427 9 A HA 0.212 4.533 4.320 0.000 0.000 0.298 9 A C -1.344 176.357 177.584 0.196 0.000 1.036 9 A CA -0.775 51.368 52.037 0.178 0.000 0.701 9 A CB 0.790 19.898 19.000 0.181 0.000 1.250 9 A HN 0.724 nan 8.150 nan 0.000 0.412 10 Y N 4.549 124.873 120.300 0.040 0.000 2.811 10 Y HA 0.238 4.788 4.550 0.000 0.000 0.334 10 Y C -0.944 174.891 175.900 -0.110 0.000 1.247 10 Y CA 0.052 58.134 58.100 -0.030 0.000 1.526 10 Y CB 0.850 39.293 38.460 -0.028 0.000 1.284 10 Y HN 0.567 nan 8.280 nan 0.000 0.586 11 P HA -0.030 nan 4.420 nan 0.000 0.255 11 P C 0.556 177.496 177.300 -0.602 0.000 1.248 11 P CA 0.753 63.147 63.100 -1.177 0.000 0.807 11 P CB 0.097 31.044 31.700 -1.255 0.000 1.150 12 Y N 1.158 121.353 120.300 -0.175 0.000 2.128 12 Y HA -0.089 4.461 4.550 0.000 0.000 0.284 12 Y C 1.315 177.186 175.900 -0.049 0.000 1.154 12 Y CA 1.104 59.151 58.100 -0.088 0.000 1.149 12 Y CB -1.693 36.735 38.460 -0.053 0.000 0.976 12 Y HN -0.133 nan 8.280 nan 0.000 0.505 13 T N 2.956 117.581 114.554 0.117 0.000 2.733 13 T HA 0.459 4.809 4.350 0.000 0.000 0.294 13 T C -0.167 174.586 174.700 0.089 0.000 0.956 13 T CA -0.608 61.550 62.100 0.095 0.000 0.987 13 T CB 0.367 69.302 68.868 0.112 0.000 0.920 13 T HN 0.076 nan 8.240 nan 0.000 0.470 14 R N 3.300 123.842 120.500 0.069 0.000 2.422 14 R HA 0.339 4.679 4.340 0.000 0.000 0.307 14 R C 0.840 177.178 176.300 0.063 0.000 1.004 14 R CA -0.488 55.668 56.100 0.093 0.000 0.882 14 R CB 0.992 31.329 30.300 0.062 0.000 1.164 14 R HN 0.574 nan 8.270 nan 0.000 0.489 15 L N 1.875 123.136 121.223 0.063 0.000 2.456 15 L HA -0.062 4.278 4.340 0.000 0.000 0.224 15 L C 1.942 178.821 176.870 0.015 0.000 1.148 15 L CA 1.171 56.032 54.840 0.035 0.000 0.825 15 L CB -0.176 41.903 42.059 0.033 0.000 0.937 15 L HN 0.429 nan 8.230 nan 0.000 0.450 16 R N -0.312 120.201 120.500 0.021 0.000 2.236 16 R HA -0.022 4.318 4.340 0.000 0.000 0.208 16 R C 2.241 178.538 176.300 -0.005 0.000 1.036 16 R CA 0.328 56.431 56.100 0.005 0.000 1.001 16 R CB -0.028 30.281 30.300 0.014 0.000 0.896 16 R HN 0.378 nan 8.270 nan 0.000 0.464 17 R N 0.520 121.021 120.500 0.001 0.000 2.073 17 R HA -0.078 4.262 4.340 0.000 0.000 0.234 17 R C 1.638 177.912 176.300 -0.043 0.000 1.134 17 R CA 1.290 57.386 56.100 -0.008 0.000 0.952 17 R CB -0.302 30.001 30.300 0.005 0.000 0.850 17 R HN 0.201 nan 8.270 nan 0.000 0.433 18 N N 0.847 119.515 118.700 -0.052 0.000 2.309 18 N HA -0.110 4.630 4.740 0.000 0.000 0.182 18 N C 1.457 176.890 175.510 -0.127 0.000 1.018 18 N CA 1.018 54.006 53.050 -0.104 0.000 0.876 18 N CB -0.103 38.337 38.487 -0.078 0.000 0.972 18 N HN 0.264 nan 8.380 nan 0.000 0.434 19 R N 0.282 120.734 120.500 -0.080 0.000 2.307 19 R HA 0.086 4.426 4.340 0.000 0.000 0.199 19 R C 1.780 178.037 176.300 -0.071 0.000 1.000 19 R CA 0.101 56.157 56.100 -0.073 0.000 1.023 19 R CB 0.069 30.342 30.300 -0.044 0.000 0.908 19 R HN 0.028 nan 8.270 nan 0.000 0.473 20 R N 1.336 121.793 120.500 -0.072 0.000 2.096 20 R HA -0.050 4.291 4.340 0.000 0.000 0.235 20 R C -0.246 176.034 176.300 -0.033 0.000 1.127 20 R CA 1.429 57.506 56.100 -0.038 0.000 0.968 20 R CB 0.121 30.412 30.300 -0.015 0.000 0.861 20 R HN 0.069 nan 8.270 nan 0.000 0.440 21 D N -1.396 118.950 120.400 -0.090 0.000 2.671 21 D HA 0.051 4.691 4.640 0.000 0.000 0.232 21 D C -0.344 175.886 176.300 -0.116 0.000 1.114 21 D CA -0.427 53.551 54.000 -0.037 0.000 0.858 21 D CB 1.712 42.577 40.800 0.109 0.000 1.544 21 D HN -0.074 nan 8.370 nan 0.000 0.471 22 D N 0.741 121.136 120.400 -0.008 0.000 2.149 22 D HA -0.232 4.408 4.640 0.000 0.000 0.194 22 D C 1.904 178.189 176.300 -0.026 0.000 1.001 22 D CA 1.624 55.620 54.000 -0.006 0.000 0.849 22 D CB -0.079 40.748 40.800 0.046 0.000 0.939 22 D HN 0.486 nan 8.370 nan 0.000 0.449 23 F N 0.638 120.589 119.950 0.003 0.000 2.134 23 F HA -0.097 4.430 4.527 0.000 0.000 0.299 23 F C 2.363 178.165 175.800 0.004 0.000 1.097 23 F CA 1.663 59.665 58.000 0.003 0.000 1.264 23 F CB -1.159 37.843 39.000 0.003 0.000 1.001 23 F HN 0.010 nan 8.300 nan 0.000 0.479 24 S N 0.802 115.635 115.700 -1.444 0.000 2.387 24 S HA -0.088 4.382 4.470 0.000 0.000 0.226 24 S C 1.968 176.347 174.600 -0.369 0.000 1.026 24 S CA 0.693 58.343 58.200 -0.917 0.000 0.972 24 S CB -0.757 61.886 63.200 -0.928 0.000 0.814 24 S HN 0.507 nan 8.310 nan 0.000 0.477 25 R N 1.365 121.697 120.500 -0.281 0.000 2.091 25 R HA 0.039 4.379 4.340 0.000 0.000 0.238 25 R C 2.724 178.969 176.300 -0.092 0.000 1.136 25 R CA 1.542 57.557 56.100 -0.142 0.000 0.959 25 R CB -0.304 29.935 30.300 -0.101 0.000 0.856 25 R HN 0.457 nan 8.270 nan 0.000 0.437 26 R N 0.451 120.906 120.500 -0.074 0.000 2.092 26 R HA -0.047 4.293 4.340 0.000 0.000 0.231 26 R C 2.361 178.652 176.300 -0.015 0.000 1.119 26 R CA 1.003 57.089 56.100 -0.023 0.000 0.970 26 R CB -0.307 30.002 30.300 0.015 0.000 0.864 26 R HN 0.190 nan 8.270 nan 0.000 0.440 27 L N 0.489 121.698 121.223 -0.023 0.000 2.056 27 L HA -0.138 4.202 4.340 0.000 0.000 0.207 27 L C 2.345 179.208 176.870 -0.011 0.000 1.078 27 L CA 1.094 55.936 54.840 0.003 0.000 0.749 27 L CB -0.328 41.747 42.059 0.027 0.000 0.901 27 L HN 0.158 nan 8.230 nan 0.000 0.433 28 V N -2.757 117.135 119.914 -0.037 0.000 3.406 28 V HA 0.022 4.142 4.120 0.000 0.000 0.263 28 V C 1.389 177.469 176.094 -0.023 0.000 1.172 28 V CA -0.180 62.103 62.300 -0.028 0.000 1.140 28 V CB -0.752 31.048 31.823 -0.039 0.000 0.784 28 V HN 0.286 nan 8.190 nan 0.000 0.467 29 R N 1.613 122.096 120.500 -0.027 0.000 2.526 29 R HA -0.085 4.255 4.340 0.000 0.000 0.319 29 R C 1.104 177.394 176.300 -0.016 0.000 0.888 29 R CA 0.812 56.898 56.100 -0.024 0.000 1.127 29 R CB 0.094 30.381 30.300 -0.022 0.000 0.888 29 R HN 0.631 nan 8.270 nan 0.000 0.410 30 E N 2.598 122.788 120.200 -0.017 0.000 2.158 30 E HA -0.032 4.318 4.350 0.000 0.000 0.191 30 E C -0.045 176.548 176.600 -0.012 0.000 0.982 30 E CA 0.676 57.068 56.400 -0.012 0.000 0.823 30 E CB 0.200 29.891 29.700 -0.014 0.000 0.766 30 E HN 0.590 nan 8.360 nan 0.000 0.468 31 N N -0.132 118.559 118.700 -0.015 0.000 2.329 31 N HA 0.379 5.119 4.740 0.000 0.000 0.282 31 N C -1.725 173.777 175.510 -0.013 0.000 1.198 31 N CA -0.391 52.651 53.050 -0.014 0.000 0.790 31 N CB 3.056 41.534 38.487 -0.016 0.000 1.579 31 N HN -0.153 nan 8.380 nan 0.000 0.475 32 V N 1.396 121.304 119.914 -0.011 0.000 2.891 32 V HA 0.371 4.491 4.120 0.000 0.000 0.304 32 V C -1.266 174.824 176.094 -0.006 0.000 1.171 32 V CA -0.788 61.507 62.300 -0.009 0.000 0.943 32 V CB 2.338 34.157 31.823 -0.007 0.000 1.037 32 V HN 0.561 nan 8.190 nan 0.000 0.427 33 L N 6.235 127.456 121.223 -0.003 0.000 2.367 33 L HA 0.759 5.099 4.340 0.000 0.000 0.275 33 L C 0.396 177.265 176.870 -0.002 0.000 1.129 33 L CA 1.294 56.135 54.840 0.002 0.000 0.839 33 L CB 1.352 43.416 42.059 0.009 0.000 1.133 33 L HN 1.003 nan 8.230 nan 0.000 0.453 34 T N 0.982 115.533 114.554 -0.005 0.000 2.907 34 T HA 0.276 4.626 4.350 0.000 0.000 0.290 34 T C 0.731 175.427 174.700 -0.006 0.000 1.066 34 T CA -0.170 61.927 62.100 -0.004 0.000 1.012 34 T CB 1.177 70.042 68.868 -0.005 0.000 1.184 34 T HN 0.339 nan 8.240 nan 0.000 0.522 35 V N 0.914 120.827 119.914 -0.002 0.000 2.720 35 V HA -0.084 4.036 4.120 0.000 0.000 0.256 35 V C 1.776 177.862 176.094 -0.013 0.000 1.082 35 V CA 2.152 64.450 62.300 -0.004 0.000 1.101 35 V CB -1.028 30.797 31.823 0.005 0.000 0.693 35 V HN 0.895 nan 8.190 nan 0.000 0.479 36 D N 0.332 120.725 120.400 -0.011 0.000 2.265 36 D HA -0.134 4.506 4.640 0.000 0.000 0.208 36 D C 1.544 177.828 176.300 -0.025 0.000 0.977 36 D CA 1.356 55.348 54.000 -0.013 0.000 0.871 36 D CB -0.223 40.570 40.800 -0.011 0.000 0.925 36 D HN 0.549 nan 8.370 nan 0.000 0.485 37 D N -0.259 120.119 120.400 -0.037 0.000 2.340 37 D HA 0.056 4.696 4.640 0.000 0.000 0.220 37 D C 0.513 176.773 176.300 -0.066 0.000 1.039 37 D CA 0.078 54.040 54.000 -0.064 0.000 0.866 37 D CB 0.694 41.457 40.800 -0.061 0.000 0.913 37 D HN 0.228 nan 8.370 nan 0.000 0.523 38 L N 1.192 122.383 121.223 -0.054 0.000 2.295 38 L HA 0.460 4.800 4.340 0.000 0.000 0.285 38 L C -0.115 176.689 176.870 -0.111 0.000 1.035 38 L CA -0.513 54.279 54.840 -0.081 0.000 0.806 38 L CB 2.006 44.025 42.059 -0.066 0.000 1.214 38 L HN -0.318 nan 8.230 nan 0.000 0.426 39 I N 4.114 124.584 120.570 -0.167 0.000 2.436 39 I HA 0.273 4.443 4.170 0.000 0.000 0.289 39 I C -0.795 175.125 176.117 -0.330 0.000 1.010 39 I CA -0.681 60.484 61.300 -0.225 0.000 1.098 39 I CB 2.378 40.247 38.000 -0.217 0.000 1.266 39 I HN 0.354 nan 8.210 nan 0.000 0.434 40 L N 9.956 130.948 121.223 -0.385 0.000 2.255 40 L HA 0.591 4.931 4.340 0.000 0.000 0.289 40 L C -2.525 174.049 176.870 -0.493 0.000 1.046 40 L CA -1.687 52.853 54.840 -0.499 0.000 0.816 40 L CB 0.617 42.260 42.059 -0.693 0.000 1.197 40 L HN 0.236 nan 8.230 nan 0.000 0.427 41 P HA 0.327 nan 4.420 nan 0.000 0.279 41 P C -1.403 175.691 177.300 -0.343 0.000 1.239 41 P CA -0.312 62.577 63.100 -0.351 0.000 0.789 41 P CB 1.337 32.786 31.700 -0.417 0.000 0.933 42 V N -0.232 119.530 119.914 -0.253 0.000 2.789 42 V HA 0.621 4.741 4.120 0.000 0.000 0.311 42 V C -1.138 174.835 176.094 -0.202 0.000 1.073 42 V CA -0.959 61.210 62.300 -0.219 0.000 0.921 42 V CB 1.553 33.325 31.823 -0.086 0.000 1.009 42 V HN 0.151 nan 8.190 nan 0.000 0.426 43 F N 2.978 123.026 119.950 0.164 0.000 2.405 43 F HA 0.709 5.236 4.527 0.000 0.000 0.355 43 F C 0.296 176.149 175.800 0.088 0.000 1.121 43 F CA -0.724 57.345 58.000 0.114 0.000 1.112 43 F CB 1.820 40.828 39.000 0.014 0.000 1.126 43 F HN 0.385 nan 8.300 nan 0.000 0.481 44 V N 5.455 125.515 119.914 0.244 0.000 2.384 44 V HA 0.359 4.479 4.120 0.000 0.000 0.287 44 V C 0.162 176.328 176.094 0.120 0.000 1.020 44 V CA -0.863 61.530 62.300 0.156 0.000 0.850 44 V CB 1.319 33.211 31.823 0.114 0.000 0.987 44 V HN 0.571 nan 8.190 nan 0.000 0.436 45 L N 2.640 123.920 121.223 0.095 0.000 2.439 45 L HA 0.341 4.681 4.340 0.000 0.000 0.261 45 L C 1.407 178.309 176.870 0.053 0.000 1.153 45 L CA -0.264 54.614 54.840 0.062 0.000 0.808 45 L CB 0.667 42.755 42.059 0.048 0.000 1.126 45 L HN 0.605 nan 8.230 nan 0.000 0.460 46 D N 0.507 120.932 120.400 0.041 0.000 2.269 46 D HA -0.020 4.620 4.640 0.000 0.000 0.208 46 D C 0.999 177.316 176.300 0.028 0.000 0.963 46 D CA 0.814 54.835 54.000 0.036 0.000 0.864 46 D CB 0.342 41.160 40.800 0.029 0.000 0.936 46 D HN 0.625 nan 8.370 nan 0.000 0.505 47 G N -0.557 108.258 108.800 0.025 0.000 2.666 47 G HA2 0.406 4.366 3.960 0.000 0.000 0.207 47 G HA3 0.406 4.366 3.960 0.000 0.000 0.207 47 G C -0.796 174.116 174.900 0.020 0.000 1.481 47 G CA -0.024 45.087 45.100 0.019 0.000 1.071 47 G HN 0.175 nan 8.290 nan 0.000 0.572 48 V N -0.903 119.020 119.914 0.015 0.000 2.888 48 V HA 0.568 4.688 4.120 0.000 0.000 0.309 48 V C 0.208 176.309 176.094 0.012 0.000 1.114 48 V CA -0.268 62.040 62.300 0.014 0.000 0.940 48 V CB 1.332 33.161 31.823 0.010 0.000 1.021 48 V HN 1.056 nan 8.190 nan 0.000 0.426 49 N N 3.839 122.547 118.700 0.012 0.000 2.714 49 N HA -0.150 4.591 4.740 0.000 0.000 0.253 49 N C -0.497 175.020 175.510 0.012 0.000 1.024 49 N CA 0.786 53.842 53.050 0.010 0.000 0.726 49 N CB -0.210 38.281 38.487 0.006 0.000 0.908 49 N HN 0.803 nan 8.380 nan 0.000 0.542 50 Q N 0.846 120.657 119.800 0.018 0.000 2.372 50 Q HA 0.530 4.870 4.340 0.000 0.000 0.273 50 Q C -0.594 175.422 176.000 0.027 0.000 1.078 50 Q CA -0.489 55.325 55.803 0.019 0.000 0.806 50 Q CB 2.360 31.109 28.738 0.018 0.000 1.332 50 Q HN 0.260 nan 8.270 nan 0.000 0.435 51 R N 0.863 121.378 120.500 0.025 0.000 2.771 51 R HA 0.560 4.900 4.340 0.000 0.000 0.274 51 R C -0.910 175.403 176.300 0.021 0.000 0.987 51 R CA -0.659 55.461 56.100 0.033 0.000 0.908 51 R CB 2.359 32.682 30.300 0.038 0.000 1.213 51 R HN 0.595 nan 8.270 nan 0.000 0.468 52 E N 0.425 120.637 120.200 0.020 0.000 2.314 52 E HA 0.329 4.679 4.350 0.000 0.000 0.272 52 E C -1.086 175.510 176.600 -0.006 0.000 0.884 52 E CA -0.627 55.772 56.400 -0.002 0.000 0.753 52 E CB 2.596 32.283 29.700 -0.022 0.000 1.213 52 E HN 0.342 nan 8.360 nan 0.000 0.432 53 S N 1.471 117.163 115.700 -0.013 0.000 2.632 53 S HA 0.467 4.937 4.470 0.000 0.000 0.271 53 S C -0.051 174.517 174.600 -0.052 0.000 1.260 53 S CA -0.478 57.712 58.200 -0.017 0.000 1.010 53 S CB 0.448 63.645 63.200 -0.005 0.000 0.965 53 S HN 0.307 nan 8.310 nan 0.000 0.534 54 I N 2.939 123.470 120.570 -0.066 0.000 2.418 54 I HA 0.284 4.454 4.170 0.000 0.000 0.287 54 I C -1.862 174.210 176.117 -0.076 0.000 1.008 54 I CA -2.254 58.978 61.300 -0.114 0.000 1.104 54 I CB 2.023 39.903 38.000 -0.200 0.000 1.264 54 I HN 0.408 nan 8.210 nan 0.000 0.438 55 P HA -0.159 nan 4.420 nan 0.000 0.215 55 P C 1.148 178.428 177.300 -0.034 0.000 1.153 55 P CA 1.239 64.312 63.100 -0.045 0.000 0.853 55 P CB 0.161 31.833 31.700 -0.047 0.000 0.788 56 S N -2.873 112.800 115.700 -0.046 0.000 2.577 56 S HA 0.240 4.710 4.470 0.000 0.000 0.219 56 S C 0.781 175.385 174.600 0.006 0.000 0.962 56 S CA -0.112 58.076 58.200 -0.020 0.000 0.921 56 S CB -0.672 62.514 63.200 -0.024 0.000 0.789 56 S HN 0.009 nan 8.310 nan 0.000 0.497 57 M N 3.042 122.640 119.600 -0.004 0.000 2.389 57 M HA 0.356 4.836 4.480 0.000 0.000 0.206 57 M C -2.964 173.411 176.300 0.125 0.000 0.976 57 M CA -1.897 53.446 55.300 0.072 0.000 0.648 57 M CB 1.695 34.240 32.600 -0.092 0.000 1.474 57 M HN -0.101 nan 8.290 nan 0.000 0.398 58 P HA 0.005 nan 4.420 nan 0.000 0.261 58 P C 1.003 178.423 177.300 0.201 0.000 1.183 58 P CA 1.364 64.534 63.100 0.117 0.000 0.761 58 P CB 0.637 32.375 31.700 0.064 0.000 0.785 59 G N 1.718 110.602 108.800 0.140 0.000 2.199 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 59 G C -0.034 174.951 174.900 0.143 0.000 0.982 59 G CA -0.017 45.180 45.100 0.161 0.000 0.632 59 G HN 0.545 nan 8.290 nan 0.000 0.529 60 V N 1.151 121.121 119.914 0.094 0.000 2.439 60 V HA 0.583 4.703 4.120 0.000 0.000 0.282 60 V C 0.212 176.349 176.094 0.071 0.000 1.039 60 V CA -0.527 61.801 62.300 0.047 0.000 0.913 60 V CB 1.591 33.366 31.823 -0.080 0.000 0.983 60 V HN 0.397 nan 8.190 nan 0.000 0.460 61 E N 3.753 124.028 120.200 0.124 0.000 2.195 61 E HA 0.533 4.883 4.350 0.000 0.000 0.271 61 E C -0.777 175.926 176.600 0.171 0.000 0.923 61 E CA -0.929 55.539 56.400 0.113 0.000 0.790 61 E CB 2.100 31.867 29.700 0.112 0.000 1.155 61 E HN 0.541 nan 8.360 nan 0.000 0.402 62 R N 2.010 122.575 120.500 0.109 0.000 2.438 62 R HA 0.390 4.730 4.340 0.000 0.000 0.287 62 R C -0.385 175.988 176.300 0.122 0.000 1.077 62 R CA -0.110 56.074 56.100 0.139 0.000 1.034 62 R CB 0.381 30.708 30.300 0.045 0.000 0.993 62 R HN 0.339 nan 8.270 nan 0.000 0.459 63 L N 1.569 122.879 121.223 0.145 0.000 2.410 63 L HA 0.331 4.671 4.340 0.000 0.000 0.270 63 L C 0.361 177.289 176.870 0.097 0.000 0.983 63 L CA -0.945 53.965 54.840 0.116 0.000 0.822 63 L CB 2.111 44.256 42.059 0.144 0.000 1.285 63 L HN 0.754 nan 8.230 nan 0.000 0.409 64 S N 1.590 117.331 115.700 0.068 0.000 2.596 64 S HA 0.312 4.782 4.470 0.000 0.000 0.260 64 S C 1.134 175.770 174.600 0.060 0.000 1.336 64 S CA -0.528 57.706 58.200 0.057 0.000 0.993 64 S CB 1.000 64.223 63.200 0.038 0.000 0.923 64 S HN 0.546 nan 8.310 nan 0.000 0.567 65 I N 1.402 122.004 120.570 0.053 0.000 2.315 65 I HA -0.179 3.991 4.170 0.000 0.000 0.248 65 I C 2.493 178.638 176.117 0.047 0.000 1.117 65 I CA 1.605 62.938 61.300 0.056 0.000 1.404 65 I CB -0.580 37.449 38.000 0.048 0.000 1.071 65 I HN 0.860 nan 8.210 nan 0.000 0.419 66 D N 0.684 121.103 120.400 0.032 0.000 2.149 66 D HA -0.255 4.385 4.640 0.000 0.000 0.198 66 D C 1.798 178.108 176.300 0.017 0.000 0.990 66 D CA 1.277 55.289 54.000 0.021 0.000 0.839 66 D CB -0.408 40.399 40.800 0.012 0.000 0.948 66 D HN 0.362 nan 8.370 nan 0.000 0.460 67 Q N 0.066 119.878 119.800 0.020 0.000 2.123 67 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 67 Q C 2.489 178.482 176.000 -0.012 0.000 0.966 67 Q CA 0.330 56.136 55.803 0.005 0.000 0.845 67 Q CB -0.468 28.284 28.738 0.022 0.000 0.907 67 Q HN 0.351 nan 8.270 nan 0.000 0.439 68 L N 0.571 121.815 121.223 0.036 0.000 2.046 68 L HA -0.146 4.194 4.340 0.000 0.000 0.208 68 L C 2.064 178.944 176.870 0.017 0.000 1.077 68 L CA 1.485 56.365 54.840 0.066 0.000 0.747 68 L CB -0.578 41.567 42.059 0.143 0.000 0.896 68 L HN 0.124 nan 8.230 nan 0.000 0.432 69 L N -1.114 120.148 121.223 0.066 0.000 2.083 69 L HA -0.215 4.125 4.340 0.000 0.000 0.209 69 L C 2.502 179.428 176.870 0.094 0.000 1.083 69 L CA 1.337 56.268 54.840 0.152 0.000 0.752 69 L CB -0.525 41.601 42.059 0.112 0.000 0.899 69 L HN 0.277 nan 8.230 nan 0.000 0.433 70 I N -0.510 120.047 120.570 -0.021 0.000 2.142 70 I HA -0.244 3.926 4.170 0.000 0.000 0.240 70 I C 2.679 178.659 176.117 -0.228 0.000 1.078 70 I CA 1.162 62.419 61.300 -0.072 0.000 1.343 70 I CB -0.301 37.659 38.000 -0.067 0.000 1.046 70 I HN 0.248 nan 8.210 nan 0.000 0.405 71 E N 0.934 120.895 120.200 -0.398 0.000 2.085 71 E HA -0.230 4.120 4.350 0.000 0.000 0.194 71 E C 2.312 178.106 176.600 -1.343 0.000 0.994 71 E CA 1.513 57.399 56.400 -0.858 0.000 0.801 71 E CB -0.366 28.738 29.700 -0.993 0.000 0.743 71 E HN 0.510 nan 8.360 nan 0.000 0.453 72 A N 1.438 123.649 122.820 -1.014 0.000 2.024 72 A HA -0.232 4.088 4.320 0.000 0.000 0.220 72 A C 2.004 179.151 177.584 -0.729 0.000 1.164 72 A CA 1.459 53.085 52.037 -0.686 0.000 0.643 72 A CB -0.467 18.361 19.000 -0.287 0.000 0.806 72 A HN 0.241 nan 8.150 nan 0.000 0.451 73 E N -0.401 119.524 120.200 -0.460 0.000 2.070 73 E HA -0.255 4.095 4.350 0.000 0.000 0.197 73 E C 1.996 178.461 176.600 -0.226 0.000 1.004 73 E CA 1.750 58.014 56.400 -0.227 0.000 0.805 73 E CB -0.153 29.556 29.700 0.016 0.000 0.744 73 E HN 0.770 nan 8.360 nan 0.000 0.451 74 E N -0.232 119.796 120.200 -0.286 0.000 2.072 74 E HA -0.156 4.194 4.350 0.000 0.000 0.190 74 E C 1.812 178.374 176.600 -0.063 0.000 0.982 74 E CA 0.905 57.199 56.400 -0.177 0.000 0.803 74 E CB -0.153 29.430 29.700 -0.194 0.000 0.755 74 E HN 0.353 nan 8.360 nan 0.000 0.453 75 W N 0.444 121.666 121.300 -0.130 0.000 2.335 75 W HA -0.138 4.522 4.660 0.000 0.000 0.311 75 W C 2.119 178.543 176.519 -0.158 0.000 1.213 75 W CA 0.538 57.801 57.345 -0.136 0.000 1.274 75 W CB -1.297 28.066 29.460 -0.161 0.000 1.148 75 W HN -0.015 nan 8.180 nan 0.000 0.498 76 V N 1.003 120.891 119.914 -0.042 0.000 2.295 76 V HA -0.285 3.835 4.120 0.000 0.000 0.246 76 V C 2.588 178.668 176.094 -0.023 0.000 1.049 76 V CA 2.421 64.663 62.300 -0.096 0.000 1.024 76 V CB -1.585 30.075 31.823 -0.272 0.000 0.648 76 V HN 0.146 nan 8.190 nan 0.000 0.447 77 A N -0.402 122.406 122.820 -0.021 0.000 1.933 77 A HA -0.158 4.162 4.320 0.000 0.000 0.218 77 A C 2.176 179.774 177.584 0.024 0.000 1.175 77 A CA 1.730 53.772 52.037 0.008 0.000 0.628 77 A CB -0.543 18.459 19.000 0.003 0.000 0.814 77 A HN 0.524 nan 8.150 nan 0.000 0.444 78 L N -1.707 119.541 121.223 0.041 0.000 2.275 78 L HA 0.055 4.395 4.340 0.000 0.000 0.215 78 L C 1.880 178.773 176.870 0.038 0.000 1.119 78 L CA 0.844 55.715 54.840 0.052 0.000 0.790 78 L CB -0.234 41.878 42.059 0.089 0.000 0.919 78 L HN 0.629 nan 8.230 nan 0.000 0.443 79 G N -0.126 108.692 108.800 0.030 0.000 2.179 79 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 79 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 79 G C 0.279 175.183 174.900 0.008 0.000 0.990 79 G CA -0.426 44.684 45.100 0.017 0.000 0.646 79 G HN 0.205 nan 8.290 nan 0.000 0.517 80 I N 1.896 122.471 120.570 0.009 0.000 2.752 80 I HA 0.077 4.247 4.170 0.000 0.000 0.286 80 I C -0.349 175.747 176.117 -0.035 0.000 1.180 80 I CA -1.248 60.036 61.300 -0.027 0.000 1.404 80 I CB 1.027 38.990 38.000 -0.061 0.000 1.389 80 I HN -0.042 nan 8.210 nan 0.000 0.549 81 P HA -0.025 nan 4.420 nan 0.000 0.219 81 P C -0.086 177.187 177.300 -0.044 0.000 1.150 81 P CA 0.772 63.856 63.100 -0.027 0.000 0.814 81 P CB 0.381 32.073 31.700 -0.013 0.000 0.787 82 A N -1.335 121.436 122.820 -0.081 0.000 2.594 82 A HA 0.655 4.976 4.320 0.000 0.000 0.295 82 A C -1.432 176.050 177.584 -0.170 0.000 1.071 82 A CA -0.621 51.352 52.037 -0.106 0.000 0.685 82 A CB 0.691 19.626 19.000 -0.108 0.000 1.285 82 A HN -0.067 nan 8.150 nan 0.000 0.405 83 L N 0.685 121.806 121.223 -0.171 0.000 2.330 83 L HA 0.814 5.154 4.340 0.000 0.000 0.271 83 L C 0.366 177.098 176.870 -0.230 0.000 1.013 83 L CA -0.891 53.809 54.840 -0.234 0.000 0.816 83 L CB 2.033 43.980 42.059 -0.186 0.000 1.287 83 L HN 0.848 nan 8.230 nan 0.000 0.435 84 A N 3.290 125.952 122.820 -0.264 0.000 2.267 84 A HA 0.653 4.973 4.320 0.000 0.000 0.315 84 A C -0.611 176.775 177.584 -0.330 0.000 1.297 84 A CA -0.472 51.393 52.037 -0.287 0.000 0.865 84 A CB 0.449 19.316 19.000 -0.222 0.000 1.165 84 A HN 0.623 nan 8.150 nan 0.000 0.513 85 L N 2.338 123.312 121.223 -0.416 0.000 2.305 85 L HA 0.437 4.777 4.340 0.000 0.000 0.281 85 L C -1.143 175.387 176.870 -0.566 0.000 1.085 85 L CA -0.001 54.643 54.840 -0.327 0.000 0.813 85 L CB 0.604 42.528 42.059 -0.225 0.000 1.157 85 L HN 0.665 nan 8.230 nan 0.000 0.436 86 F N 4.245 124.186 119.950 -0.015 0.000 2.532 86 F HA 0.347 4.874 4.527 0.000 0.000 0.365 86 F C -1.957 173.908 175.800 0.110 0.000 1.112 86 F CA -2.231 55.822 58.000 0.087 0.000 1.082 86 F CB 1.149 40.255 39.000 0.176 0.000 1.319 86 F HN 0.281 nan 8.300 nan 0.000 0.457 87 P HA 0.041 nan 4.420 nan 0.000 0.269 87 P C -0.436 176.927 177.300 0.105 0.000 1.209 87 P CA 0.007 63.194 63.100 0.146 0.000 0.776 87 P CB 1.657 33.448 31.700 0.152 0.000 0.876 88 V N 3.666 123.626 119.914 0.076 0.000 2.288 88 V HA 0.130 4.250 4.120 0.000 0.000 0.266 88 V C 0.679 176.769 176.094 -0.007 0.000 1.048 88 V CA -0.141 62.159 62.300 0.000 0.000 0.842 88 V CB 0.326 32.143 31.823 -0.009 0.000 1.064 88 V HN 0.518 nan 8.190 nan 0.000 0.472 89 T N 8.115 122.643 114.554 -0.045 0.000 2.814 89 T HA 0.261 4.611 4.350 0.000 0.000 0.297 89 T C -2.287 172.408 174.700 -0.007 0.000 0.956 89 T CA -0.782 61.319 62.100 0.001 0.000 1.123 89 T CB 1.036 69.887 68.868 -0.029 0.000 0.902 89 T HN 0.388 nan 8.240 nan 0.000 0.528 90 P HA 0.032 nan 4.420 nan 0.000 0.266 90 P C 1.168 178.464 177.300 -0.007 0.000 1.195 90 P CA -0.225 62.875 63.100 -0.000 0.000 0.768 90 P CB 0.509 32.215 31.700 0.010 0.000 0.838 91 V N 3.239 123.139 119.914 -0.024 0.000 2.380 91 V HA -0.303 3.817 4.120 0.000 0.000 0.251 91 V C 1.517 177.598 176.094 -0.021 0.000 1.063 91 V CA 2.247 64.526 62.300 -0.035 0.000 1.055 91 V CB -0.981 30.813 31.823 -0.048 0.000 0.657 91 V HN 0.538 nan 8.190 nan 0.000 0.455 92 E N 0.010 120.203 120.200 -0.012 0.000 2.265 92 E HA -0.158 4.192 4.350 0.000 0.000 0.196 92 E C 1.957 178.558 176.600 0.001 0.000 0.996 92 E CA 0.909 57.305 56.400 -0.007 0.000 0.832 92 E CB -0.237 29.460 29.700 -0.005 0.000 0.756 92 E HN 0.458 nan 8.360 nan 0.000 0.491 93 K N 0.770 121.178 120.400 0.014 0.000 2.393 93 K HA 0.127 4.447 4.320 0.000 0.000 0.193 93 K C 0.137 176.767 176.600 0.050 0.000 1.026 93 K CA 0.213 56.517 56.287 0.029 0.000 1.064 93 K CB 0.249 32.781 32.500 0.053 0.000 0.833 93 K HN 0.106 nan 8.250 nan 0.000 0.521 94 K N 1.615 122.038 120.400 0.038 0.000 2.270 94 K HA 0.160 4.480 4.320 0.000 0.000 0.276 94 K C 0.342 176.958 176.600 0.027 0.000 1.023 94 K CA -0.046 56.267 56.287 0.044 0.000 0.955 94 K CB 0.882 33.380 32.500 -0.004 0.000 0.975 94 K HN 0.072 nan 8.250 nan 0.000 0.471 95 S N 0.921 116.646 115.700 0.042 0.000 2.643 95 S HA 0.290 4.760 4.470 0.000 0.000 0.270 95 S C 0.558 175.185 174.600 0.045 0.000 1.166 95 S CA -1.000 57.218 58.200 0.031 0.000 0.815 95 S CB 0.500 63.707 63.200 0.013 0.000 1.139 95 S HN 0.471 nan 8.310 nan 0.000 0.472 96 L N 0.851 122.100 121.223 0.043 0.000 2.093 96 L HA -0.007 4.333 4.340 0.000 0.000 0.208 96 L C 2.032 178.927 176.870 0.041 0.000 1.085 96 L CA 1.855 56.723 54.840 0.048 0.000 0.755 96 L CB -0.609 41.477 42.059 0.044 0.000 0.904 96 L HN 0.915 nan 8.230 nan 0.000 0.435 97 D N 0.025 120.445 120.400 0.035 0.000 2.355 97 D HA -0.019 4.621 4.640 0.000 0.000 0.218 97 D C 1.222 177.545 176.300 0.037 0.000 1.004 97 D CA 0.714 54.737 54.000 0.039 0.000 0.880 97 D CB 0.046 40.872 40.800 0.043 0.000 0.911 97 D HN 0.155 nan 8.370 nan 0.000 0.528 98 A N -0.529 122.308 122.820 0.029 0.000 2.860 98 A HA -0.188 4.132 4.320 0.000 0.000 0.267 98 A C 1.900 179.388 177.584 -0.160 0.000 1.421 98 A CA 1.280 53.336 52.037 0.031 0.000 0.831 98 A CB -2.271 16.788 19.000 0.099 0.000 1.041 98 A HN 0.875 nan 8.150 nan 0.000 0.623 99 A N -0.678 122.004 122.820 -0.229 0.000 2.032 99 A HA -0.051 4.269 4.320 0.000 0.000 0.221 99 A C 1.683 178.706 177.584 -0.936 0.000 1.165 99 A CA 2.278 53.934 52.037 -0.636 0.000 0.645 99 A CB -0.327 18.464 19.000 -0.348 0.000 0.807 99 A HN 1.098 nan 8.150 nan 0.000 0.453 100 E N 0.338 120.202 120.200 -0.560 0.000 2.265 100 E HA -0.053 4.297 4.350 0.000 0.000 0.196 100 E C 1.878 177.859 176.600 -1.032 0.000 0.996 100 E CA 1.188 57.245 56.400 -0.573 0.000 0.832 100 E CB -0.476 29.101 29.700 -0.205 0.000 0.756 100 E HN 0.519 nan 8.360 nan 0.000 0.491 101 A N 0.199 122.213 122.820 -1.343 0.000 1.927 101 A HA -0.218 4.102 4.320 0.000 0.000 0.220 101 A C 1.742 178.976 177.584 -0.583 0.000 1.185 101 A CA 1.904 53.198 52.037 -1.239 0.000 0.639 101 A CB -0.909 17.768 19.000 -0.537 0.000 0.820 101 A HN 0.614 nan 8.150 nan 0.000 0.451 102 Y N -2.113 117.968 120.300 -0.364 0.000 2.555 102 Y HA 0.428 4.978 4.550 0.000 0.000 0.259 102 Y C 0.236 176.037 175.900 -0.164 0.000 1.179 102 Y CA -1.311 56.646 58.100 -0.239 0.000 1.230 102 Y CB -0.924 37.422 38.460 -0.190 0.000 1.146 102 Y HN 0.165 nan 8.280 nan 0.000 0.526 103 N N 4.502 123.031 118.700 -0.286 0.000 2.434 103 N HA 0.033 4.773 4.740 0.000 0.000 0.268 103 N C -1.686 173.795 175.510 -0.047 0.000 1.256 103 N CA -1.919 51.041 53.050 -0.150 0.000 0.914 103 N CB 1.138 39.508 38.487 -0.194 0.000 1.088 103 N HN 0.110 nan 8.380 nan 0.000 0.478 104 P HA -0.081 nan 4.420 nan 0.000 0.228 104 P C -0.095 177.211 177.300 0.009 0.000 1.151 104 P CA 1.215 64.325 63.100 0.017 0.000 0.770 104 P CB 0.380 32.093 31.700 0.023 0.000 0.786 105 E N -0.384 119.814 120.200 -0.004 0.000 2.499 105 E HA 0.197 4.547 4.350 0.000 0.000 0.199 105 E C 1.108 177.709 176.600 0.001 0.000 1.016 105 E CA -0.200 56.200 56.400 0.001 0.000 0.933 105 E CB 0.383 30.082 29.700 -0.001 0.000 1.050 105 E HN 0.146 nan 8.360 nan 0.000 0.462 106 G N 1.051 109.847 108.800 -0.007 0.000 2.636 106 G HA2 0.105 4.065 3.960 0.000 0.000 0.246 106 G HA3 0.105 4.065 3.960 0.000 0.000 0.246 106 G C 1.115 176.046 174.900 0.052 0.000 1.216 106 G CA -0.491 44.617 45.100 0.014 0.000 0.854 106 G HN 0.048 nan 8.290 nan 0.000 0.572 107 I N 1.187 121.810 120.570 0.089 0.000 2.163 107 I HA -0.284 3.886 4.170 0.000 0.000 0.243 107 I C 3.146 179.302 176.117 0.065 0.000 1.085 107 I CA 1.746 63.095 61.300 0.081 0.000 1.347 107 I CB -0.267 37.793 38.000 0.100 0.000 1.044 107 I HN 0.552 nan 8.210 nan 0.000 0.408 108 A N 0.166 123.036 122.820 0.085 0.000 1.883 108 A HA -0.300 4.020 4.320 0.000 0.000 0.217 108 A C 2.205 179.767 177.584 -0.036 0.000 1.186 108 A CA 1.971 54.010 52.037 0.004 0.000 0.624 108 A CB -0.666 18.335 19.000 0.002 0.000 0.822 108 A HN 0.415 nan 8.150 nan 0.000 0.444 109 Q N -0.662 119.148 119.800 0.016 0.000 2.079 109 Q HA -0.072 4.269 4.340 0.000 0.000 0.200 109 Q C 2.280 178.286 176.000 0.011 0.000 0.974 109 Q CA 1.750 57.566 55.803 0.022 0.000 0.840 109 Q CB -0.225 28.546 28.738 0.055 0.000 0.898 109 Q HN 0.662 nan 8.270 nan 0.000 0.430 110 R N -0.088 120.422 120.500 0.018 0.000 2.073 110 R HA -0.059 4.281 4.340 0.000 0.000 0.234 110 R C 2.246 178.556 176.300 0.017 0.000 1.134 110 R CA 1.274 57.385 56.100 0.017 0.000 0.952 110 R CB -0.489 29.824 30.300 0.022 0.000 0.850 110 R HN 0.282 nan 8.270 nan 0.000 0.433 111 A N 0.197 123.028 122.820 0.019 0.000 1.902 111 A HA -0.169 4.151 4.320 0.000 0.000 0.217 111 A C 2.157 179.750 177.584 0.015 0.000 1.181 111 A CA 2.020 54.072 52.037 0.025 0.000 0.623 111 A CB -0.909 18.108 19.000 0.029 0.000 0.818 111 A HN 0.302 nan 8.150 nan 0.000 0.443 112 T N -0.222 114.323 114.554 -0.016 0.000 2.652 112 T HA -0.181 4.169 4.350 0.000 0.000 0.267 112 T C 2.066 176.765 174.700 -0.001 0.000 1.039 112 T CA 1.708 63.792 62.100 -0.027 0.000 1.153 112 T CB -0.277 68.549 68.868 -0.069 0.000 0.863 112 T HN 0.516 nan 8.240 nan 0.000 0.428 113 R N 0.783 121.284 120.500 0.001 0.000 2.096 113 R HA 0.003 4.343 4.340 0.000 0.000 0.235 113 R C 2.780 179.083 176.300 0.005 0.000 1.127 113 R CA 1.260 57.363 56.100 0.004 0.000 0.968 113 R CB -0.454 29.849 30.300 0.005 0.000 0.861 113 R HN 0.377 nan 8.270 nan 0.000 0.440 114 A N 1.106 123.933 122.820 0.011 0.000 1.873 114 A HA -0.103 4.217 4.320 0.000 0.000 0.215 114 A C 2.165 179.761 177.584 0.021 0.000 1.186 114 A CA 1.057 53.100 52.037 0.009 0.000 0.616 114 A CB -0.430 18.582 19.000 0.021 0.000 0.823 114 A HN 0.158 nan 8.150 nan 0.000 0.442 115 L N -0.993 120.270 121.223 0.067 0.000 2.093 115 L HA -0.125 4.215 4.340 0.000 0.000 0.208 115 L C 2.781 179.717 176.870 0.110 0.000 1.085 115 L CA 0.821 55.747 54.840 0.144 0.000 0.755 115 L CB -0.384 41.772 42.059 0.163 0.000 0.904 115 L HN 0.228 nan 8.230 nan 0.000 0.435 116 R N 0.045 120.577 120.500 0.053 0.000 2.096 116 R HA -0.177 4.163 4.340 0.000 0.000 0.235 116 R C 2.035 178.342 176.300 0.012 0.000 1.127 116 R CA 1.302 57.425 56.100 0.038 0.000 0.968 116 R CB -0.477 29.834 30.300 0.018 0.000 0.861 116 R HN 0.518 nan 8.270 nan 0.000 0.440 117 E N 0.208 120.398 120.200 -0.016 0.000 2.046 117 E HA -0.145 4.205 4.350 0.000 0.000 0.190 117 E C 2.045 178.576 176.600 -0.116 0.000 0.982 117 E CA 0.585 56.955 56.400 -0.050 0.000 0.800 117 E CB 0.134 29.805 29.700 -0.049 0.000 0.756 117 E HN -0.067 nan 8.360 nan 0.000 0.449 118 R N -0.058 120.325 120.500 -0.194 0.000 2.057 118 R HA -0.013 4.327 4.340 0.000 0.000 0.229 118 R C 0.206 176.126 176.300 -0.633 0.000 1.136 118 R CA 1.011 56.819 56.100 -0.486 0.000 0.952 118 R CB -0.292 29.604 30.300 -0.674 0.000 0.848 118 R HN 0.119 nan 8.270 nan 0.000 0.430 119 F N 0.629 120.584 119.950 0.008 0.000 2.449 119 F HA 0.363 4.890 4.527 0.000 0.000 0.344 119 F C -1.613 174.193 175.800 0.011 0.000 1.180 119 F CA -2.522 55.486 58.000 0.014 0.000 1.209 119 F CB 1.546 40.562 39.000 0.027 0.000 1.440 119 F HN -0.022 nan 8.300 nan 0.000 0.526 120 P HA -0.151 nan 4.420 nan 0.000 0.221 120 P C 1.259 178.605 177.300 0.077 0.000 1.145 120 P CA 1.306 64.449 63.100 0.071 0.000 0.795 120 P CB 0.392 32.113 31.700 0.036 0.000 0.775 121 E N -1.112 119.147 120.200 0.100 0.000 2.442 121 E HA 0.042 4.392 4.350 0.000 0.000 0.195 121 E C 0.615 177.253 176.600 0.064 0.000 1.030 121 E CA -0.077 56.366 56.400 0.072 0.000 0.869 121 E CB -0.312 29.429 29.700 0.069 0.000 0.857 121 E HN 0.214 nan 8.360 nan 0.000 0.505 122 L N 1.397 122.676 121.223 0.093 0.000 2.360 122 L HA 0.300 4.640 4.340 0.000 0.000 0.276 122 L C 0.476 177.364 176.870 0.030 0.000 1.121 122 L CA -0.091 54.782 54.840 0.056 0.000 0.845 122 L CB 1.011 43.114 42.059 0.074 0.000 1.143 122 L HN -0.068 nan 8.230 nan 0.000 0.452 123 G N 6.353 115.149 108.800 -0.006 0.000 2.406 123 G HA2 0.435 4.395 3.960 0.000 0.000 0.251 123 G HA3 0.435 4.395 3.960 0.000 0.000 0.251 123 G C -0.493 174.374 174.900 -0.054 0.000 1.271 123 G CA -0.483 44.598 45.100 -0.032 0.000 0.859 123 G HN 0.516 nan 8.290 nan 0.000 0.540 124 I N 3.140 123.673 120.570 -0.062 0.000 2.382 124 I HA 0.313 4.484 4.170 0.000 0.000 0.286 124 I C -0.136 175.904 176.117 -0.128 0.000 1.002 124 I CA -1.039 60.208 61.300 -0.089 0.000 1.135 124 I CB 1.382 39.342 38.000 -0.066 0.000 1.288 124 I HN 0.307 nan 8.210 nan 0.000 0.448 125 I N 6.069 126.538 120.570 -0.169 0.000 2.328 125 I HA 0.213 4.384 4.170 0.000 0.000 0.287 125 I C 0.823 176.795 176.117 -0.242 0.000 1.012 125 I CA -0.365 60.820 61.300 -0.191 0.000 1.195 125 I CB 1.486 39.358 38.000 -0.213 0.000 1.350 125 I HN 0.581 nan 8.210 nan 0.000 0.464 126 T N 0.512 114.924 114.554 -0.237 0.000 2.899 126 T HA 0.257 4.607 4.350 0.000 0.000 0.284 126 T C -0.323 174.247 174.700 -0.217 0.000 1.004 126 T CA -0.789 61.107 62.100 -0.340 0.000 1.043 126 T CB 1.711 70.204 68.868 -0.626 0.000 1.013 126 T HN 0.430 nan 8.240 nan 0.000 0.518 127 D N 1.103 121.358 120.400 -0.241 0.000 2.359 127 D HA 0.330 4.971 4.640 0.000 0.000 0.230 127 D C -0.725 175.662 176.300 0.145 0.000 1.118 127 D CA -0.512 53.423 54.000 -0.108 0.000 0.844 127 D CB 0.650 41.294 40.800 -0.260 0.000 1.059 127 D HN 0.392 nan 8.370 nan 0.000 0.493 128 V N 3.304 123.288 119.914 0.117 0.000 2.368 128 V HA 0.751 4.871 4.120 0.000 0.000 0.266 128 V C 0.207 176.327 176.094 0.043 0.000 1.045 128 V CA -0.088 62.276 62.300 0.106 0.000 0.899 128 V CB 0.093 31.945 31.823 0.048 0.000 1.006 128 V HN 0.805 nan 8.190 nan 0.000 0.470 129 A N 4.638 127.520 122.820 0.103 0.000 2.585 129 A HA 0.599 4.919 4.320 0.000 0.000 0.299 129 A C -0.367 177.337 177.584 0.199 0.000 1.047 129 A CA -0.542 51.544 52.037 0.082 0.000 0.723 129 A CB 0.854 19.889 19.000 0.059 0.000 1.275 129 A HN 0.585 nan 8.150 nan 0.000 0.408 130 L N 1.016 122.316 121.223 0.128 0.000 2.556 130 L HA 0.112 4.452 4.340 0.000 0.000 0.226 130 L C 1.847 178.796 176.870 0.132 0.000 1.089 130 L CA 0.710 55.675 54.840 0.209 0.000 0.864 130 L CB -0.162 41.955 42.059 0.096 0.000 1.067 130 L HN 0.944 nan 8.230 nan 0.000 0.477 131 D N 0.816 121.232 120.400 0.028 0.000 2.263 131 D HA -0.147 4.494 4.640 0.000 0.000 0.208 131 D C -0.947 175.284 176.300 -0.116 0.000 0.971 131 D CA 0.775 54.767 54.000 -0.013 0.000 0.867 131 D CB -1.233 39.575 40.800 0.013 0.000 0.929 131 D HN 0.280 nan 8.370 nan 0.000 0.492 132 P HA 0.045 nan 4.420 nan 0.000 0.233 132 P C 0.479 177.286 177.300 -0.821 0.000 1.167 132 P CA 0.645 63.338 63.100 -0.678 0.000 0.770 132 P CB -0.166 30.875 31.700 -1.098 0.000 0.837 133 F N -2.019 117.940 119.950 0.014 0.000 2.767 133 F HA 0.173 4.700 4.527 0.000 0.000 0.323 133 F C 1.102 176.891 175.800 -0.019 0.000 1.091 133 F CA -0.276 57.716 58.000 -0.015 0.000 1.192 133 F CB -0.892 38.089 39.000 -0.033 0.000 1.056 133 F HN -0.269 nan 8.300 nan 0.000 0.571 134 T N -2.717 111.895 114.554 0.097 0.000 2.909 134 T HA 0.214 4.564 4.350 0.000 0.000 0.289 134 T C 1.309 176.030 174.700 0.036 0.000 1.005 134 T CA -0.153 61.991 62.100 0.073 0.000 1.084 134 T CB 1.681 70.587 68.868 0.064 0.000 0.975 134 T HN 0.016 nan 8.240 nan 0.000 0.509 135 T N 1.067 115.649 114.554 0.045 0.000 2.653 135 T HA -0.192 4.158 4.350 0.000 0.000 0.268 135 T C 1.228 175.827 174.700 -0.168 0.000 1.035 135 T CA 1.642 63.728 62.100 -0.023 0.000 1.154 135 T CB -0.435 68.481 68.868 0.080 0.000 0.862 135 T HN 0.776 nan 8.240 nan 0.000 0.441 136 H N -1.054 118.022 119.070 0.010 0.000 2.755 136 H HA 0.380 4.936 4.556 0.000 0.000 0.273 136 H C 1.682 177.017 175.328 0.010 0.000 1.055 136 H CA 0.551 56.605 56.048 0.009 0.000 1.191 136 H CB 0.984 30.755 29.762 0.014 0.000 1.536 136 H HN 0.552 nan 8.280 nan 0.000 0.529 137 G N 1.985 110.837 108.800 0.086 0.000 2.154 137 G HA2 -0.232 3.728 3.960 0.000 0.000 0.186 137 G HA3 -0.232 3.728 3.960 0.000 0.000 0.186 137 G C 0.384 175.325 174.900 0.067 0.000 1.000 137 G CA 0.045 45.175 45.100 0.050 0.000 0.664 137 G HN 0.411 nan 8.290 nan 0.000 0.513 138 Q N 0.610 120.456 119.800 0.077 0.000 2.386 138 Q HA 0.192 4.532 4.340 0.000 0.000 0.282 138 Q C 0.106 176.110 176.000 0.008 0.000 1.050 138 Q CA 0.777 56.616 55.803 0.060 0.000 0.918 138 Q CB 0.727 29.494 28.738 0.049 0.000 1.266 138 Q HN 0.166 nan 8.270 nan 0.000 0.423 139 D N 1.209 121.580 120.400 -0.048 0.000 2.378 139 D HA 0.180 4.821 4.640 0.000 0.000 0.227 139 D C 0.288 176.461 176.300 -0.212 0.000 1.012 139 D CA 1.313 55.211 54.000 -0.169 0.000 0.905 139 D CB 0.206 40.787 40.800 -0.364 0.000 0.895 139 D HN 0.728 nan 8.370 nan 0.000 0.532 140 G N -0.942 107.761 108.800 -0.162 0.000 2.428 140 G HA2 0.250 4.210 3.960 0.000 0.000 0.305 140 G HA3 0.250 4.210 3.960 0.000 0.000 0.305 140 G C -1.399 173.452 174.900 -0.082 0.000 1.260 140 G CA -0.865 44.156 45.100 -0.132 0.000 0.853 140 G HN -0.091 nan 8.290 nan 0.000 0.480 141 I N 1.541 122.070 120.570 -0.069 0.000 2.533 141 I HA 0.267 4.437 4.170 0.000 0.000 0.284 141 I C 0.331 176.420 176.117 -0.047 0.000 1.109 141 I CA 0.079 61.358 61.300 -0.034 0.000 1.412 141 I CB 0.366 38.355 38.000 -0.019 0.000 1.396 141 I HN 0.231 nan 8.210 nan 0.000 0.543 142 L N 5.790 127.004 121.223 -0.015 0.000 2.325 142 L HA 0.279 4.620 4.340 0.000 0.000 0.279 142 L C 0.426 177.315 176.870 0.031 0.000 1.054 142 L CA -0.942 53.899 54.840 0.001 0.000 0.804 142 L CB 1.290 43.358 42.059 0.016 0.000 1.200 142 L HN 0.587 nan 8.230 nan 0.000 0.436 143 D N 0.254 120.695 120.400 0.068 0.000 2.447 143 D HA -0.011 4.629 4.640 0.000 0.000 0.265 143 D C 0.420 176.760 176.300 0.067 0.000 1.250 143 D CA -0.428 53.620 54.000 0.079 0.000 1.046 143 D CB 0.587 41.461 40.800 0.122 0.000 1.095 143 D HN 0.367 nan 8.370 nan 0.000 0.555 144 D N -1.089 119.344 120.400 0.055 0.000 2.309 144 D HA -0.094 4.546 4.640 0.000 0.000 0.212 144 D C 0.535 176.860 176.300 0.043 0.000 0.968 144 D CA 0.811 54.835 54.000 0.040 0.000 0.882 144 D CB -0.043 40.774 40.800 0.029 0.000 0.918 144 D HN 0.379 nan 8.370 nan 0.000 0.503 145 D N -0.761 119.675 120.400 0.061 0.000 2.339 145 D HA 0.115 4.756 4.640 0.000 0.000 0.217 145 D C 1.496 177.846 176.300 0.084 0.000 1.050 145 D CA 0.468 54.505 54.000 0.062 0.000 0.856 145 D CB 0.625 41.460 40.800 0.059 0.000 0.922 145 D HN 0.224 nan 8.370 nan 0.000 0.518 146 G N 1.068 109.921 108.800 0.088 0.000 2.143 146 G HA2 -0.322 3.638 3.960 0.000 0.000 0.249 146 G HA3 -0.322 3.638 3.960 0.000 0.000 0.249 146 G C 0.039 175.023 174.900 0.140 0.000 0.981 146 G CA -0.002 45.150 45.100 0.087 0.000 0.665 146 G HN 0.405 nan 8.290 nan 0.000 0.528 147 Y N 1.129 121.448 120.300 0.031 0.000 2.335 147 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 147 Y C 0.754 176.671 175.900 0.028 0.000 1.094 147 Y CA -0.617 57.509 58.100 0.043 0.000 1.253 147 Y CB 1.153 39.635 38.460 0.037 0.000 1.203 147 Y HN 0.174 nan 8.280 nan 0.000 0.508 148 V N 8.669 128.246 119.914 -0.563 0.000 2.403 148 V HA -0.030 4.090 4.120 0.000 0.000 0.265 148 V C 0.276 175.954 176.094 -0.695 0.000 1.034 148 V CA -0.147 61.821 62.300 -0.554 0.000 1.036 148 V CB -0.703 30.782 31.823 -0.564 0.000 1.032 148 V HN 0.601 nan 8.190 nan 0.000 0.478 149 L N 4.688 125.742 121.223 -0.283 0.000 2.477 149 L HA 0.107 4.447 4.340 0.000 0.000 0.272 149 L C 1.547 178.346 176.870 -0.119 0.000 1.157 149 L CA 0.167 54.949 54.840 -0.098 0.000 0.889 149 L CB -0.057 41.998 42.059 -0.007 0.000 1.158 149 L HN 0.617 nan 8.230 nan 0.000 0.473 150 N N 1.736 120.405 118.700 -0.051 0.000 2.022 150 N HA -0.182 4.558 4.740 0.000 0.000 0.194 150 N C 1.171 176.657 175.510 -0.041 0.000 1.057 150 N CA 1.764 54.782 53.050 -0.053 0.000 0.849 150 N CB 0.223 38.717 38.487 0.012 0.000 1.044 150 N HN 0.633 nan 8.380 nan 0.000 0.424 151 D N -0.667 119.726 120.400 -0.011 0.000 2.194 151 D HA -0.036 4.604 4.640 0.000 0.000 0.204 151 D C 1.954 178.241 176.300 -0.022 0.000 0.964 151 D CA 0.373 54.365 54.000 -0.014 0.000 0.846 151 D CB -0.251 40.549 40.800 -0.001 0.000 0.962 151 D HN 0.093 nan 8.370 nan 0.000 0.490 152 V N 0.661 120.564 119.914 -0.019 0.000 2.427 152 V HA -0.181 3.939 4.120 0.000 0.000 0.248 152 V C 2.320 178.396 176.094 -0.030 0.000 1.051 152 V CA 1.492 63.780 62.300 -0.019 0.000 1.048 152 V CB -0.279 31.539 31.823 -0.008 0.000 0.666 152 V HN 0.146 nan 8.190 nan 0.000 0.456 153 S N -0.098 115.573 115.700 -0.048 0.000 2.368 153 S HA -0.068 4.402 4.470 0.000 0.000 0.224 153 S C 1.877 176.447 174.600 -0.049 0.000 1.029 153 S CA 1.374 59.539 58.200 -0.058 0.000 0.988 153 S CB -0.269 62.867 63.200 -0.107 0.000 0.838 153 S HN 0.507 nan 8.310 nan 0.000 0.462 154 I N 2.049 122.588 120.570 -0.052 0.000 2.208 154 I HA -0.237 3.933 4.170 0.000 0.000 0.245 154 I C 2.011 178.100 176.117 -0.046 0.000 1.097 154 I CA 1.163 62.435 61.300 -0.046 0.000 1.363 154 I CB -0.545 37.431 38.000 -0.039 0.000 1.051 154 I HN 0.187 nan 8.210 nan 0.000 0.413 155 D N 0.609 120.982 120.400 -0.044 0.000 2.133 155 D HA -0.155 4.486 4.640 0.000 0.000 0.195 155 D C 2.300 178.559 176.300 -0.069 0.000 0.997 155 D CA 1.351 55.318 54.000 -0.056 0.000 0.840 155 D CB -0.290 40.480 40.800 -0.050 0.000 0.947 155 D HN 0.210 nan 8.370 nan 0.000 0.452 156 V N 0.819 120.711 119.914 -0.036 0.000 2.379 156 V HA -0.163 3.957 4.120 0.000 0.000 0.245 156 V C 2.676 178.766 176.094 -0.006 0.000 1.044 156 V CA 0.891 63.193 62.300 0.003 0.000 1.036 156 V CB -0.506 31.356 31.823 0.064 0.000 0.664 156 V HN 0.146 nan 8.190 nan 0.000 0.453 157 L N -0.249 120.959 121.223 -0.025 0.000 2.079 157 L HA -0.153 4.187 4.340 0.000 0.000 0.210 157 L C 2.495 179.321 176.870 -0.075 0.000 1.081 157 L CA 1.061 55.876 54.840 -0.042 0.000 0.752 157 L CB -0.674 41.361 42.059 -0.040 0.000 0.896 157 L HN 0.180 nan 8.230 nan 0.000 0.433 158 V N -0.208 119.661 119.914 -0.075 0.000 2.295 158 V HA -0.279 3.841 4.120 0.000 0.000 0.246 158 V C 2.638 178.662 176.094 -0.116 0.000 1.049 158 V CA 1.756 64.005 62.300 -0.085 0.000 1.024 158 V CB -0.539 31.241 31.823 -0.072 0.000 0.648 158 V HN 0.409 nan 8.190 nan 0.000 0.447 159 R N -0.402 120.008 120.500 -0.150 0.000 2.081 159 R HA -0.232 4.108 4.340 0.000 0.000 0.235 159 R C 2.420 178.632 176.300 -0.147 0.000 1.131 159 R CA 1.885 57.854 56.100 -0.217 0.000 0.960 159 R CB -0.389 29.622 30.300 -0.481 0.000 0.856 159 R HN 0.619 nan 8.270 nan 0.000 0.436 160 Q N 0.566 120.295 119.800 -0.118 0.000 2.050 160 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 160 Q C 2.080 177.777 176.000 -0.505 0.000 0.980 160 Q CA 1.754 57.402 55.803 -0.258 0.000 0.840 160 Q CB -0.119 28.483 28.738 -0.228 0.000 0.898 160 Q HN 0.368 nan 8.270 nan 0.000 0.424 161 A N 0.948 123.570 122.820 -0.330 0.000 1.908 161 A HA -0.167 4.153 4.320 0.000 0.000 0.218 161 A C 2.099 179.564 177.584 -0.199 0.000 1.181 161 A CA 1.301 53.185 52.037 -0.255 0.000 0.627 161 A CB -0.760 18.170 19.000 -0.117 0.000 0.818 161 A HN 0.475 nan 8.150 nan 0.000 0.445 162 L N 0.298 121.426 121.223 -0.158 0.000 2.046 162 L HA -0.209 4.132 4.340 0.000 0.000 0.208 162 L C 3.061 179.857 176.870 -0.123 0.000 1.077 162 L CA 1.724 56.493 54.840 -0.118 0.000 0.747 162 L CB -0.511 41.517 42.059 -0.052 0.000 0.896 162 L HN 0.646 nan 8.230 nan 0.000 0.432 163 S N -1.536 114.095 115.700 -0.115 0.000 2.402 163 S HA -0.207 4.263 4.470 0.000 0.000 0.229 163 S C 1.728 176.347 174.600 0.031 0.000 1.021 163 S CA 0.973 59.148 58.200 -0.041 0.000 0.974 163 S CB -0.660 62.531 63.200 -0.015 0.000 0.800 163 S HN 0.542 nan 8.310 nan 0.000 0.484 164 H N 1.235 120.256 119.070 -0.082 0.000 2.333 164 H HA 0.172 4.728 4.556 0.000 0.000 0.302 164 H C 2.711 177.956 175.328 -0.139 0.000 1.075 164 H CA 0.726 56.719 56.048 -0.092 0.000 1.348 164 H CB -0.269 29.444 29.762 -0.083 0.000 1.393 164 H HN 0.589 nan 8.280 nan 0.000 0.509 165 A N 1.418 124.170 122.820 -0.112 0.000 1.917 165 A HA -0.254 4.066 4.320 0.000 0.000 0.219 165 A C 2.084 179.507 177.584 -0.268 0.000 1.182 165 A CA 1.996 53.824 52.037 -0.349 0.000 0.633 165 A CB -0.447 18.029 19.000 -0.875 0.000 0.819 165 A HN 0.463 nan 8.150 nan 0.000 0.448 166 E N -0.448 119.651 120.200 -0.169 0.000 2.110 166 E HA -0.080 4.270 4.350 0.000 0.000 0.193 166 E C 2.134 178.741 176.600 0.013 0.000 0.988 166 E CA 0.997 57.397 56.400 -0.001 0.000 0.804 166 E CB -0.275 29.445 29.700 0.034 0.000 0.745 166 E HN 0.628 nan 8.360 nan 0.000 0.458 167 A N -0.051 122.773 122.820 0.006 0.000 2.172 167 A HA 0.104 4.424 4.320 0.000 0.000 0.216 167 A C 1.808 179.391 177.584 -0.002 0.000 1.154 167 A CA 1.145 53.188 52.037 0.011 0.000 0.701 167 A CB -0.390 18.622 19.000 0.020 0.000 0.789 167 A HN 0.382 nan 8.150 nan 0.000 0.465 168 G N -2.464 106.329 108.800 -0.012 0.000 2.144 168 G HA2 0.154 4.114 3.960 0.000 0.000 0.218 168 G HA3 0.154 4.114 3.960 0.000 0.000 0.218 168 G C 0.370 175.256 174.900 -0.024 0.000 0.988 168 G CA 0.146 45.241 45.100 -0.009 0.000 0.659 168 G HN 1.594 nan 8.290 nan 0.000 0.522 169 A N -0.163 122.632 122.820 -0.041 0.000 2.546 169 A HA 0.517 4.837 4.320 0.000 0.000 0.243 169 A C 1.317 178.870 177.584 -0.051 0.000 1.063 169 A CA 1.443 53.445 52.037 -0.058 0.000 0.757 169 A CB 0.237 19.190 19.000 -0.079 0.000 0.991 169 A HN 0.561 nan 8.150 nan 0.000 0.503 170 Q N 1.061 120.832 119.800 -0.048 0.000 2.245 170 Q HA 0.139 4.480 4.340 0.000 0.000 0.201 170 Q C -0.139 175.827 176.000 -0.058 0.000 0.955 170 Q CA 0.952 56.730 55.803 -0.041 0.000 0.870 170 Q CB 0.100 28.819 28.738 -0.032 0.000 0.945 170 Q HN 0.529 nan 8.270 nan 0.000 0.461 171 V N 0.820 120.687 119.914 -0.079 0.000 2.638 171 V HA 0.483 4.603 4.120 0.000 0.000 0.306 171 V C -0.668 175.378 176.094 -0.080 0.000 1.052 171 V CA -1.213 61.030 62.300 -0.095 0.000 0.885 171 V CB 1.881 33.618 31.823 -0.143 0.000 0.999 171 V HN 0.020 nan 8.190 nan 0.000 0.424 172 V N 1.262 121.146 119.914 -0.049 0.000 2.513 172 V HA 1.011 5.131 4.120 0.000 0.000 0.299 172 V C 0.108 176.202 176.094 -0.000 0.000 1.035 172 V CA -0.638 61.664 62.300 0.003 0.000 0.889 172 V CB 1.613 33.466 31.823 0.051 0.000 0.988 172 V HN 1.235 nan 8.190 nan 0.000 0.440 173 A N 5.196 128.041 122.820 0.041 0.000 2.646 173 A HA 0.817 5.137 4.320 0.000 0.000 0.312 173 A C -2.885 174.810 177.584 0.185 0.000 1.245 173 A CA -1.670 50.444 52.037 0.128 0.000 0.755 173 A CB 0.920 20.017 19.000 0.163 0.000 1.132 173 A HN 0.737 nan 8.150 nan 0.000 0.458 174 P HA 0.101 nan 4.420 nan 0.000 0.269 174 P C 0.767 178.021 177.300 -0.077 0.000 1.252 174 P CA 0.297 63.411 63.100 0.023 0.000 0.780 174 P CB 0.978 32.691 31.700 0.022 0.000 0.829 175 S N 1.113 116.562 115.700 -0.419 0.000 2.572 175 S HA -0.002 4.468 4.470 0.000 0.000 0.228 175 S C 1.042 175.396 174.600 -0.410 0.000 0.963 175 S CA -0.247 57.374 58.200 -0.965 0.000 0.939 175 S CB -0.431 61.914 63.200 -1.425 0.000 0.804 175 S HN 0.410 nan 8.310 nan 0.000 0.480 176 D N 1.008 121.287 120.400 -0.203 0.000 2.289 176 D HA -0.060 4.580 4.640 0.000 0.000 0.207 176 D C 0.832 177.088 176.300 -0.072 0.000 0.966 176 D CA 0.197 54.117 54.000 -0.134 0.000 0.868 176 D CB -0.388 40.340 40.800 -0.119 0.000 0.943 176 D HN 0.238 nan 8.370 nan 0.000 0.514 177 M N -0.123 119.465 119.600 -0.021 0.000 2.576 177 M HA -0.161 4.319 4.480 0.000 0.000 0.200 177 M C -0.468 175.844 176.300 0.020 0.000 0.487 177 M CA 0.669 55.995 55.300 0.044 0.000 0.553 177 M CB -1.641 31.044 32.600 0.142 0.000 2.042 177 M HN 0.212 nan 8.290 nan 0.000 0.758 178 M N 0.426 119.997 119.600 -0.048 0.000 2.217 178 M HA 0.196 4.676 4.480 0.000 0.000 0.354 178 M C 0.634 176.927 176.300 -0.012 0.000 1.225 178 M CA 0.024 55.291 55.300 -0.055 0.000 1.137 178 M CB 0.267 32.816 32.600 -0.084 0.000 1.576 178 M HN 0.049 nan 8.290 nan 0.000 0.461 179 D N 1.832 122.236 120.400 0.006 0.000 2.455 179 D HA 0.256 4.896 4.640 0.000 0.000 0.241 179 D C 1.323 177.626 176.300 0.003 0.000 1.138 179 D CA 1.141 55.150 54.000 0.014 0.000 0.877 179 D CB 0.537 41.353 40.800 0.028 0.000 1.187 179 D HN 0.919 nan 8.370 nan 0.000 0.451 180 G N 2.562 111.364 108.800 0.004 0.000 2.189 180 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 180 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 180 G C 1.380 176.275 174.900 -0.008 0.000 0.975 180 G CA 0.773 45.872 45.100 -0.001 0.000 0.644 180 G HN 0.585 nan 8.290 nan 0.000 0.537 181 R N 0.759 121.252 120.500 -0.012 0.000 2.115 181 R HA 0.028 4.368 4.340 0.000 0.000 0.230 181 R C 2.247 178.538 176.300 -0.014 0.000 1.111 181 R CA 1.764 57.853 56.100 -0.018 0.000 0.976 181 R CB -0.609 29.675 30.300 -0.027 0.000 0.870 181 R HN 0.438 nan 8.270 nan 0.000 0.445 182 I N 1.769 122.333 120.570 -0.009 0.000 2.163 182 I HA -0.151 4.020 4.170 0.000 0.000 0.243 182 I C 2.581 178.692 176.117 -0.010 0.000 1.085 182 I CA 1.777 63.071 61.300 -0.009 0.000 1.347 182 I CB -1.814 36.180 38.000 -0.010 0.000 1.044 182 I HN 0.379 nan 8.210 nan 0.000 0.408 183 G N 0.392 109.187 108.800 -0.009 0.000 2.402 183 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 183 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 183 G C 1.875 176.770 174.900 -0.009 0.000 1.162 183 G CA 0.951 46.047 45.100 -0.007 0.000 0.777 183 G HN 0.500 nan 8.290 nan 0.000 0.539 184 A N 0.740 123.553 122.820 -0.012 0.000 1.902 184 A HA 0.060 4.380 4.320 0.000 0.000 0.217 184 A C 2.394 179.967 177.584 -0.019 0.000 1.181 184 A CA 1.284 53.311 52.037 -0.017 0.000 0.623 184 A CB -0.346 18.641 19.000 -0.021 0.000 0.818 184 A HN 0.367 nan 8.150 nan 0.000 0.443 185 I N -1.095 119.463 120.570 -0.020 0.000 2.252 185 I HA -0.213 3.958 4.170 0.000 0.000 0.245 185 I C 2.644 178.754 176.117 -0.011 0.000 1.102 185 I CA 1.563 62.850 61.300 -0.021 0.000 1.385 185 I CB -0.214 37.772 38.000 -0.024 0.000 1.064 185 I HN 0.294 nan 8.210 nan 0.000 0.414 186 R N 1.509 122.004 120.500 -0.008 0.000 2.083 186 R HA -0.239 4.101 4.340 0.000 0.000 0.237 186 R C 2.102 178.404 176.300 0.003 0.000 1.137 186 R CA 2.033 58.133 56.100 -0.001 0.000 0.951 186 R CB -0.605 29.693 30.300 -0.003 0.000 0.851 186 R HN 0.424 nan 8.270 nan 0.000 0.434 187 E N -0.600 119.599 120.200 -0.002 0.000 2.097 187 E HA -0.234 4.117 4.350 0.000 0.000 0.196 187 E C 1.716 178.315 176.600 -0.001 0.000 1.000 187 E CA 1.557 57.956 56.400 -0.003 0.000 0.804 187 E CB -0.261 29.434 29.700 -0.007 0.000 0.740 187 E HN 0.466 nan 8.360 nan 0.000 0.454 188 A N 0.876 123.695 122.820 -0.002 0.000 1.873 188 A HA -0.135 4.185 4.320 0.000 0.000 0.215 188 A C 2.230 179.835 177.584 0.036 0.000 1.186 188 A CA 1.220 53.259 52.037 0.003 0.000 0.616 188 A CB -0.685 18.308 19.000 -0.011 0.000 0.823 188 A HN 0.317 nan 8.150 nan 0.000 0.442 189 L N -0.574 120.679 121.223 0.049 0.000 2.012 189 L HA -0.198 4.142 4.340 0.000 0.000 0.210 189 L C 2.724 179.644 176.870 0.082 0.000 1.073 189 L CA 1.420 56.327 54.840 0.110 0.000 0.748 189 L CB -0.567 41.536 42.059 0.075 0.000 0.891 189 L HN 0.358 nan 8.230 nan 0.000 0.431 190 E N -0.108 120.113 120.200 0.035 0.000 2.077 190 E HA -0.154 4.196 4.350 0.000 0.000 0.193 190 E C 2.386 178.979 176.600 -0.011 0.000 0.989 190 E CA 1.415 57.821 56.400 0.010 0.000 0.800 190 E CB -0.205 29.498 29.700 0.005 0.000 0.746 190 E HN 0.376 nan 8.360 nan 0.000 0.452 191 S N 0.830 116.523 115.700 -0.010 0.000 2.382 191 S HA -0.116 4.354 4.470 0.000 0.000 0.228 191 S C 1.903 176.475 174.600 -0.048 0.000 1.027 191 S CA 1.098 59.283 58.200 -0.025 0.000 0.991 191 S CB -0.065 63.123 63.200 -0.020 0.000 0.823 191 S HN 0.370 nan 8.310 nan 0.000 0.469 192 A N 0.114 122.904 122.820 -0.050 0.000 2.251 192 A HA 0.506 4.826 4.320 0.000 0.000 0.209 192 A C 1.572 178.970 177.584 -0.310 0.000 1.187 192 A CA 0.715 52.676 52.037 -0.127 0.000 0.823 192 A CB -0.720 18.265 19.000 -0.025 0.000 0.846 192 A HN 0.875 nan 8.150 nan 0.000 0.486 193 G N -1.005 107.671 108.800 -0.207 0.000 2.136 193 G HA2 -0.230 3.731 3.960 0.000 0.000 0.242 193 G HA3 -0.230 3.731 3.960 0.000 0.000 0.242 193 G C 0.111 174.875 174.900 -0.225 0.000 0.989 193 G CA 0.289 45.268 45.100 -0.203 0.000 0.682 193 G HN 0.642 nan 8.290 nan 0.000 0.522 194 H N 1.240 120.303 119.070 -0.012 0.000 2.768 194 H HA 0.279 4.835 4.556 0.000 0.000 0.228 194 H C 1.926 177.248 175.328 -0.010 0.000 1.812 194 H CA 0.691 56.733 56.048 -0.010 0.000 1.273 194 H CB -0.202 29.554 29.762 -0.010 0.000 1.631 194 H HN 0.291 nan 8.280 nan 0.000 0.526 195 T N 0.269 114.860 114.554 0.061 0.000 2.737 195 T HA -0.147 4.204 4.350 0.000 0.000 0.269 195 T C 1.653 176.375 174.700 0.037 0.000 1.040 195 T CA 1.252 63.372 62.100 0.034 0.000 1.142 195 T CB 0.221 69.096 68.868 0.013 0.000 0.861 195 T HN 0.493 nan 8.240 nan 0.000 0.456 196 N N 0.602 119.328 118.700 0.044 0.000 2.236 196 N HA 0.126 4.866 4.740 0.000 0.000 0.196 196 N C 0.100 175.621 175.510 0.020 0.000 1.114 196 N CA -0.018 53.048 53.050 0.027 0.000 0.859 196 N CB 0.531 39.032 38.487 0.023 0.000 0.982 196 N HN 0.249 nan 8.380 nan 0.000 0.493 197 V N 2.611 122.543 119.914 0.029 0.000 2.450 197 V HA 0.096 4.216 4.120 0.000 0.000 0.281 197 V C -0.034 176.051 176.094 -0.015 0.000 1.019 197 V CA -0.390 61.909 62.300 -0.001 0.000 1.062 197 V CB -0.044 31.768 31.823 -0.018 0.000 0.979 197 V HN 0.036 nan 8.190 nan 0.000 0.477 198 R N 4.532 125.012 120.500 -0.034 0.000 2.594 198 R HA 0.487 4.827 4.340 0.000 0.000 0.272 198 R C -0.622 175.642 176.300 -0.060 0.000 1.074 198 R CA -0.203 55.867 56.100 -0.050 0.000 1.105 198 R CB 0.990 31.244 30.300 -0.077 0.000 1.008 198 R HN 0.575 nan 8.270 nan 0.000 0.472 199 V N 3.773 123.651 119.914 -0.059 0.000 2.378 199 V HA 0.319 4.440 4.120 0.000 0.000 0.288 199 V C -0.136 175.904 176.094 -0.089 0.000 1.016 199 V CA -0.561 61.706 62.300 -0.055 0.000 0.840 199 V CB 1.388 33.193 31.823 -0.030 0.000 0.994 199 V HN 0.683 nan 8.190 nan 0.000 0.431 200 M N 5.442 124.973 119.600 -0.115 0.000 2.152 200 M HA 0.614 5.094 4.480 0.000 0.000 0.354 200 M C 0.299 176.554 176.300 -0.075 0.000 1.173 200 M CA -0.438 54.749 55.300 -0.189 0.000 1.110 200 M CB 0.543 32.949 32.600 -0.324 0.000 1.366 200 M HN 0.731 nan 8.290 nan 0.000 0.415 201 A N 4.421 127.212 122.820 -0.048 0.000 2.454 201 A HA 0.230 4.550 4.320 0.000 0.000 0.260 201 A C -1.130 176.490 177.584 0.059 0.000 1.106 201 A CA -0.126 51.932 52.037 0.035 0.000 0.780 201 A CB -0.110 18.893 19.000 0.005 0.000 1.044 201 A HN 0.774 nan 8.150 nan 0.000 0.498 202 Y N 3.137 123.424 120.300 -0.021 0.000 2.620 202 Y HA 0.116 4.666 4.550 0.000 0.000 0.352 202 Y C 1.564 177.453 175.900 -0.019 0.000 1.140 202 Y CA 0.448 58.547 58.100 -0.002 0.000 1.529 202 Y CB 0.317 38.778 38.460 0.003 0.000 1.321 202 Y HN 0.742 nan 8.280 nan 0.000 0.501 203 S N 1.438 117.184 115.700 0.076 0.000 2.371 203 S HA 0.253 4.723 4.470 0.000 0.000 0.219 203 S C 1.037 175.634 174.600 -0.006 0.000 1.040 203 S CA 0.580 58.792 58.200 0.019 0.000 0.958 203 S CB 0.101 63.286 63.200 -0.025 0.000 0.860 203 S HN 0.615 nan 8.310 nan 0.000 0.487 207 A N 2.055 124.953 122.820 0.130 0.000 2.899 207 A HA 0.470 4.790 4.320 0.000 0.000 0.287 207 A C 0.146 177.743 177.584 0.021 0.000 1.715 207 A CA 0.458 52.532 52.037 0.062 0.000 1.393 207 A CB -0.451 18.543 19.000 -0.010 0.000 1.070 207 A HN 0.449 nan 8.150 nan 0.000 0.587 208 S N 1.041 116.658 115.700 -0.138 0.000 2.593 208 S HA 0.603 5.073 4.470 0.000 0.000 0.297 208 S C 1.079 175.464 174.600 -0.357 0.000 1.112 208 S CA 0.038 58.059 58.200 -0.299 0.000 1.043 208 S CB 1.462 64.304 63.200 -0.597 0.000 1.054 208 S HN 1.094 nan 8.310 nan 0.000 0.516 209 A N 2.856 125.515 122.820 -0.268 0.000 2.218 209 A HA 0.197 4.517 4.320 0.000 0.000 0.209 209 A C 0.793 178.202 177.584 -0.293 0.000 1.168 209 A CA 0.507 52.384 52.037 -0.266 0.000 0.804 209 A CB -0.546 18.289 19.000 -0.276 0.000 0.834 209 A HN 0.863 nan 8.150 nan 0.000 0.482 210 Y N -1.572 118.582 120.300 -0.243 0.000 2.578 210 Y HA -0.049 4.501 4.550 0.000 0.000 0.297 210 Y C 1.099 176.994 175.900 -0.008 0.000 1.176 210 Y CA 0.580 58.615 58.100 -0.109 0.000 1.315 210 Y CB -0.300 38.133 38.460 -0.044 0.000 1.031 210 Y HN 0.481 nan 8.280 nan 0.000 0.524 211 Y N -1.625 118.758 120.300 0.138 0.000 2.490 211 Y HA 0.191 4.741 4.550 0.000 0.000 0.281 211 Y C 2.238 178.199 175.900 0.102 0.000 1.174 211 Y CA -0.361 57.786 58.100 0.078 0.000 1.295 211 Y CB -1.051 37.408 38.460 -0.002 0.000 1.062 211 Y HN 0.077 nan 8.280 nan 0.000 0.522 212 G N 2.012 110.922 108.800 0.183 0.000 2.599 212 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 212 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 212 G C -0.478 174.481 174.900 0.098 0.000 1.193 212 G CA 1.095 46.263 45.100 0.113 0.000 0.778 212 G HN 0.291 nan 8.290 nan 0.000 0.589 213 P HA -0.078 nan 4.420 nan 0.000 0.217 213 P C 1.592 178.868 177.300 -0.039 0.000 1.150 213 P CA 0.647 63.757 63.100 0.016 0.000 0.832 213 P CB -0.144 31.576 31.700 0.034 0.000 0.787 214 F N 1.169 121.069 119.950 -0.083 0.000 2.120 214 F HA -0.227 4.300 4.527 0.000 0.000 0.300 214 F C 2.137 177.840 175.800 -0.162 0.000 1.095 214 F CA 1.630 59.560 58.000 -0.116 0.000 1.249 214 F CB -0.374 38.602 39.000 -0.041 0.000 0.995 214 F HN -0.261 nan 8.300 nan 0.000 0.480 215 R N -0.071 120.493 120.500 0.107 0.000 2.096 215 R HA -0.194 4.146 4.340 0.000 0.000 0.235 215 R C 2.024 178.225 176.300 -0.165 0.000 1.127 215 R CA 1.481 57.578 56.100 -0.005 0.000 0.968 215 R CB -0.752 29.607 30.300 0.098 0.000 0.861 215 R HN 0.328 nan 8.270 nan 0.000 0.440 216 D N 0.628 120.926 120.400 -0.170 0.000 2.097 216 D HA -0.119 4.521 4.640 0.000 0.000 0.195 216 D C 1.785 177.870 176.300 -0.358 0.000 0.989 216 D CA 1.626 55.500 54.000 -0.209 0.000 0.827 216 D CB -0.078 40.627 40.800 -0.159 0.000 0.966 216 D HN 0.198 nan 8.370 nan 0.000 0.456 217 A N 0.191 122.664 122.820 -0.579 0.000 1.902 217 A HA -0.128 4.192 4.320 0.000 0.000 0.217 217 A C 2.389 179.458 177.584 -0.858 0.000 1.181 217 A CA 2.363 53.818 52.037 -0.970 0.000 0.623 217 A CB -0.688 17.180 19.000 -1.886 0.000 0.818 217 A HN 0.331 nan 8.150 nan 0.000 0.443 218 V N -4.040 115.423 119.914 -0.751 0.000 3.650 218 V HA 0.517 4.637 4.120 0.000 0.000 0.271 218 V C 1.355 177.276 176.094 -0.288 0.000 1.281 218 V CA 0.673 62.683 62.300 -0.483 0.000 1.120 218 V CB -0.827 30.684 31.823 -0.520 0.000 0.856 218 V HN 1.565 nan 8.190 nan 0.000 0.443 219 G N 1.593 110.233 108.800 -0.266 0.000 2.160 219 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 219 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 219 G C 0.744 175.565 174.900 -0.132 0.000 1.022 219 G CA 0.968 45.964 45.100 -0.173 0.000 0.741 219 G HN 1.407 nan 8.290 nan 0.000 0.508 220 S N -1.396 114.230 115.700 -0.123 0.000 2.540 220 S HA 0.702 5.172 4.470 0.000 0.000 0.218 220 S C 1.601 176.183 174.600 -0.031 0.000 0.977 220 S CA 1.216 59.374 58.200 -0.070 0.000 0.918 220 S CB 0.468 63.643 63.200 -0.042 0.000 0.806 220 S HN 1.892 nan 8.310 nan 0.000 0.496 228 N N -0.753 117.967 118.700 0.034 0.000 2.577 228 N HA 0.686 5.426 4.740 0.000 0.000 0.285 228 N C -0.071 175.416 175.510 -0.038 0.000 1.309 228 N CA -1.080 51.973 53.050 0.005 0.000 0.798 228 N CB 2.196 40.678 38.487 -0.008 0.000 1.463 228 N HN 0.337 nan 8.380 nan 0.000 0.518 229 K N -0.528 119.776 120.400 -0.160 0.000 2.592 229 K HA 0.312 4.632 4.320 0.000 0.000 0.203 229 K C 0.262 176.493 176.600 -0.614 0.000 1.070 229 K CA -0.262 55.698 56.287 -0.545 0.000 1.062 229 K CB 1.067 33.242 32.500 -0.541 0.000 0.814 229 K HN 0.587 nan 8.250 nan 0.000 0.502 230 A N 1.473 124.139 122.820 -0.257 0.000 2.172 230 A HA -0.108 4.212 4.320 0.000 0.000 0.216 230 A C 2.102 179.627 177.584 -0.099 0.000 1.154 230 A CA 1.698 53.649 52.037 -0.144 0.000 0.701 230 A CB -0.665 18.308 19.000 -0.045 0.000 0.789 230 A HN 0.369 nan 8.150 nan 0.000 0.465 231 T N -3.961 110.542 114.554 -0.086 0.000 3.148 231 T HA 0.106 4.456 4.350 0.000 0.000 0.253 231 T C 1.111 175.927 174.700 0.192 0.000 1.134 231 T CA 1.068 63.246 62.100 0.131 0.000 1.051 231 T CB -0.434 68.650 68.868 0.359 0.000 0.959 231 T HN 0.778 nan 8.240 nan 0.000 0.525 232 Y N -0.869 119.449 120.300 0.029 0.000 2.728 232 Y HA 0.501 5.051 4.550 0.000 0.000 0.267 232 Y C 0.751 176.644 175.900 -0.013 0.000 1.169 232 Y CA -1.178 56.920 58.100 -0.003 0.000 1.168 232 Y CB 0.011 38.442 38.460 -0.048 0.000 1.370 232 Y HN 0.056 nan 8.280 nan 0.000 0.482 233 Q N 2.026 121.671 119.800 -0.259 0.000 2.394 233 Q HA 0.338 4.678 4.340 0.000 0.000 0.248 233 Q C -0.530 175.401 176.000 -0.114 0.000 0.992 233 Q CA -0.165 55.559 55.803 -0.132 0.000 0.888 233 Q CB 1.100 29.764 28.738 -0.123 0.000 1.257 233 Q HN 0.298 nan 8.270 nan 0.000 0.462 234 M N 1.453 120.956 119.600 -0.162 0.000 2.233 234 M HA 0.042 4.522 4.480 0.000 0.000 0.350 234 M C -0.003 176.325 176.300 0.045 0.000 1.176 234 M CA -0.406 54.789 55.300 -0.176 0.000 1.150 234 M CB 0.430 32.677 32.600 -0.588 0.000 1.530 234 M HN 0.520 nan 8.290 nan 0.000 0.459 235 D N 3.820 124.288 120.400 0.114 0.000 2.434 235 D HA 0.049 4.689 4.640 0.000 0.000 0.252 235 D C -1.784 174.761 176.300 0.408 0.000 1.185 235 D CA -1.502 52.617 54.000 0.197 0.000 0.886 235 D CB 1.046 41.928 40.800 0.136 0.000 1.148 235 D HN 0.247 nan 8.370 nan 0.000 0.483 236 P HA -0.155 nan 4.420 nan 0.000 0.219 236 P C 0.778 178.206 177.300 0.213 0.000 1.144 236 P CA 1.488 64.787 63.100 0.331 0.000 0.806 236 P CB 0.185 32.021 31.700 0.226 0.000 0.771 237 A N -1.745 121.187 122.820 0.187 0.000 2.067 237 A HA -0.073 4.247 4.320 0.000 0.000 0.219 237 A C 0.854 178.536 177.584 0.164 0.000 1.158 237 A CA 0.969 53.084 52.037 0.130 0.000 0.661 237 A CB -0.710 18.349 19.000 0.099 0.000 0.801 237 A HN 0.195 nan 8.150 nan 0.000 0.452 238 N N -0.831 118.027 118.700 0.264 0.000 2.419 238 N HA 0.387 5.127 4.740 0.000 0.000 0.277 238 N C 0.390 176.096 175.510 0.326 0.000 1.006 238 N CA 0.273 53.476 53.050 0.255 0.000 0.923 238 N CB 1.724 40.344 38.487 0.221 0.000 1.140 238 N HN 0.141 nan 8.380 nan 0.000 0.488 239 S N 1.423 117.260 115.700 0.229 0.000 2.748 239 S HA 0.039 4.509 4.470 0.000 0.000 0.241 239 S C 0.800 175.512 174.600 0.187 0.000 1.064 239 S CA 0.236 58.569 58.200 0.222 0.000 0.892 239 S CB -0.036 63.253 63.200 0.149 0.000 0.810 239 S HN 0.384 nan 8.310 nan 0.000 0.555 240 D N 1.953 122.443 120.400 0.150 0.000 2.116 240 D HA -0.149 4.491 4.640 0.000 0.000 0.193 240 D C 1.818 178.228 176.300 0.183 0.000 0.998 240 D CA 1.360 55.439 54.000 0.132 0.000 0.836 240 D CB -0.515 40.367 40.800 0.137 0.000 0.951 240 D HN 0.635 nan 8.370 nan 0.000 0.449 241 E N 0.248 120.583 120.200 0.225 0.000 2.171 241 E HA -0.227 4.123 4.350 0.000 0.000 0.197 241 E C 1.893 178.611 176.600 0.197 0.000 0.997 241 E CA 1.070 57.620 56.400 0.249 0.000 0.810 241 E CB -0.017 29.782 29.700 0.165 0.000 0.738 241 E HN 0.219 nan 8.360 nan 0.000 0.467 242 A N 0.799 123.724 122.820 0.174 0.000 1.972 242 A HA -0.144 4.176 4.320 0.000 0.000 0.219 242 A C 2.149 179.825 177.584 0.154 0.000 1.169 242 A CA 0.993 53.117 52.037 0.145 0.000 0.635 242 A CB -0.498 18.636 19.000 0.222 0.000 0.810 242 A HN 0.288 nan 8.150 nan 0.000 0.446 243 L N -1.741 119.586 121.223 0.175 0.000 2.093 243 L HA -0.185 4.155 4.340 0.000 0.000 0.208 243 L C 2.453 179.428 176.870 0.176 0.000 1.085 243 L CA 1.563 56.554 54.840 0.253 0.000 0.755 243 L CB -0.756 41.369 42.059 0.111 0.000 0.904 243 L HN 0.491 nan 8.230 nan 0.000 0.435 244 H N -0.716 118.453 119.070 0.166 0.000 2.423 244 H HA -0.098 4.459 4.556 0.000 0.000 0.297 244 H C 2.240 177.596 175.328 0.046 0.000 1.075 244 H CA 0.868 56.982 56.048 0.110 0.000 1.342 244 H CB 0.296 30.107 29.762 0.081 0.000 1.395 244 H HN 0.219 nan 8.280 nan 0.000 0.530 245 E N 0.269 120.548 120.200 0.132 0.000 2.046 245 E HA -0.102 4.248 4.350 0.000 0.000 0.190 245 E C 2.496 179.064 176.600 -0.052 0.000 0.982 245 E CA 0.746 57.167 56.400 0.035 0.000 0.800 245 E CB -0.257 29.449 29.700 0.010 0.000 0.756 245 E HN 0.258 nan 8.360 nan 0.000 0.449 246 V N 1.720 121.556 119.914 -0.129 0.000 2.407 246 V HA -0.233 3.887 4.120 0.000 0.000 0.248 246 V C 2.453 178.221 176.094 -0.543 0.000 1.055 246 V CA 1.716 63.797 62.300 -0.365 0.000 1.049 246 V CB -0.838 30.664 31.823 -0.535 0.000 0.662 246 V HN 0.230 nan 8.190 nan 0.000 0.455 247 A N 0.069 122.616 122.820 -0.454 0.000 1.902 247 A HA -0.127 4.193 4.320 0.000 0.000 0.217 247 A C 2.431 179.962 177.584 -0.088 0.000 1.181 247 A CA 2.103 54.002 52.037 -0.230 0.000 0.623 247 A CB -0.744 18.365 19.000 0.182 0.000 0.818 247 A HN 0.565 nan 8.150 nan 0.000 0.443 248 A N -0.128 122.670 122.820 -0.038 0.000 1.902 248 A HA -0.166 4.154 4.320 0.000 0.000 0.217 248 A C 1.779 179.340 177.584 -0.038 0.000 1.181 248 A CA 1.918 53.951 52.037 -0.008 0.000 0.623 248 A CB -0.537 18.473 19.000 0.017 0.000 0.818 248 A HN 0.439 nan 8.150 nan 0.000 0.443 249 D N -0.180 120.175 120.400 -0.074 0.000 2.149 249 D HA -0.038 4.602 4.640 0.000 0.000 0.201 249 D C 1.936 178.190 176.300 -0.076 0.000 0.972 249 D CA 0.721 54.681 54.000 -0.067 0.000 0.835 249 D CB -0.241 40.515 40.800 -0.073 0.000 0.966 249 D HN 0.434 nan 8.370 nan 0.000 0.476 250 L N 0.573 121.723 121.223 -0.123 0.000 2.056 250 L HA -0.111 4.229 4.340 0.000 0.000 0.207 250 L C 2.477 179.325 176.870 -0.036 0.000 1.078 250 L CA 1.096 55.882 54.840 -0.090 0.000 0.749 250 L CB -0.393 41.585 42.059 -0.135 0.000 0.901 250 L HN -0.026 nan 8.230 nan 0.000 0.433 251 A N -0.148 122.657 122.820 -0.025 0.000 1.940 251 A HA -0.225 4.096 4.320 0.000 0.000 0.219 251 A C 2.091 179.675 177.584 -0.000 0.000 1.176 251 A CA 1.678 53.717 52.037 0.003 0.000 0.631 251 A CB -0.421 18.589 19.000 0.017 0.000 0.814 251 A HN 0.478 nan 8.150 nan 0.000 0.446 252 E N -1.947 118.247 120.200 -0.009 0.000 2.427 252 E HA 0.215 4.565 4.350 0.000 0.000 0.196 252 E C 1.095 177.689 176.600 -0.009 0.000 1.028 252 E CA 0.359 56.755 56.400 -0.007 0.000 0.864 252 E CB -0.043 29.651 29.700 -0.009 0.000 0.813 252 E HN 0.763 nan 8.360 nan 0.000 0.514 253 G N 0.678 109.471 108.800 -0.012 0.000 2.183 253 G HA2 -0.187 3.773 3.960 0.000 0.000 0.168 253 G HA3 -0.187 3.773 3.960 0.000 0.000 0.168 253 G C 0.300 175.191 174.900 -0.015 0.000 1.008 253 G CA -0.250 44.844 45.100 -0.009 0.000 0.677 253 G HN 0.407 nan 8.290 nan 0.000 0.498 254 A N 0.339 123.144 122.820 -0.025 0.000 2.531 254 A HA 0.479 4.799 4.320 0.000 0.000 0.236 254 A C 1.154 178.721 177.584 -0.027 0.000 1.062 254 A CA 1.064 53.081 52.037 -0.032 0.000 0.760 254 A CB 0.276 19.250 19.000 -0.043 0.000 0.995 254 A HN 0.241 nan 8.150 nan 0.000 0.501 255 D N 0.974 121.354 120.400 -0.034 0.000 2.327 255 D HA 0.145 4.785 4.640 0.000 0.000 0.205 255 D C 0.056 176.348 176.300 -0.012 0.000 0.989 255 D CA 1.182 55.169 54.000 -0.021 0.000 0.873 255 D CB 0.178 40.958 40.800 -0.033 0.000 0.955 255 D HN 0.623 nan 8.370 nan 0.000 0.515 256 M N 0.190 119.760 119.600 -0.050 0.000 2.531 256 M HA 0.287 4.768 4.480 0.000 0.000 0.286 256 M C -1.118 175.162 176.300 -0.032 0.000 1.232 256 M CA -0.941 54.343 55.300 -0.027 0.000 0.877 256 M CB 3.757 36.176 32.600 -0.301 0.000 1.726 256 M HN -0.293 nan 8.290 nan 0.000 0.463 257 V N -0.214 119.739 119.914 0.066 0.000 2.789 257 V HA 0.812 4.932 4.120 0.000 0.000 0.311 257 V C -1.056 175.081 176.094 0.072 0.000 1.073 257 V CA -0.634 61.677 62.300 0.018 0.000 0.921 257 V CB 2.081 33.886 31.823 -0.030 0.000 1.009 257 V HN 1.025 nan 8.190 nan 0.000 0.426 258 M N 3.986 123.586 119.600 0.000 0.000 2.464 258 M HA 0.742 5.223 4.480 0.000 0.000 0.308 258 M C -1.729 174.581 176.300 0.017 0.000 1.127 258 M CA -0.651 54.642 55.300 -0.011 0.000 0.913 258 M CB 2.311 34.784 32.600 -0.210 0.000 1.689 258 M HN 0.681 nan 8.290 nan 0.000 0.445 259 V N 4.174 124.126 119.914 0.063 0.000 2.472 259 V HA 0.589 4.709 4.120 0.000 0.000 0.290 259 V C -0.531 175.642 176.094 0.132 0.000 1.037 259 V CA -0.529 61.846 62.300 0.124 0.000 0.908 259 V CB 1.697 33.629 31.823 0.182 0.000 0.985 259 V HN 0.825 nan 8.190 nan 0.000 0.454 260 K N 5.738 126.235 120.400 0.161 0.000 2.550 260 K HA 0.508 4.829 4.320 0.000 0.000 0.252 260 K C -2.955 173.733 176.600 0.147 0.000 0.943 260 K CA -1.413 54.985 56.287 0.185 0.000 0.806 260 K CB 2.964 35.591 32.500 0.212 0.000 1.289 260 K HN 0.342 nan 8.250 nan 0.000 0.435 261 P HA 0.142 nan 4.420 nan 0.000 0.296 261 P C -0.047 177.439 177.300 0.311 0.000 1.295 261 P CA -0.164 63.078 63.100 0.238 0.000 0.754 261 P CB 0.536 32.379 31.700 0.237 0.000 1.311 262 G N -1.242 107.764 108.800 0.344 0.000 2.571 262 G HA2 -0.019 3.941 3.960 0.000 0.000 0.225 262 G HA3 -0.019 3.941 3.960 0.000 0.000 0.225 262 G C 1.353 176.572 174.900 0.532 0.000 1.731 262 G CA 0.352 45.726 45.100 0.456 0.000 0.858 262 G HN 0.452 nan 8.290 nan 0.000 0.611 263 M N 1.338 121.204 119.600 0.442 0.000 2.089 263 M HA -0.061 4.419 4.480 0.000 0.000 0.257 263 M C -0.627 175.649 176.300 -0.040 0.000 1.071 263 M CA 1.836 57.185 55.300 0.083 0.000 1.096 263 M CB -0.791 31.813 32.600 0.006 0.000 1.330 263 M HN 0.112 nan 8.290 nan 0.000 0.403 264 P HA -0.069 nan 4.420 nan 0.000 0.239 264 P C -0.492 176.317 177.300 -0.819 0.000 1.184 264 P CA 1.215 64.061 63.100 -0.422 0.000 0.760 264 P CB -0.231 31.168 31.700 -0.502 0.000 0.884 265 Y N -2.400 117.873 120.300 -0.046 0.000 2.742 265 Y HA 0.271 4.821 4.550 0.000 0.000 0.248 265 Y C 1.569 177.493 175.900 0.041 0.000 1.132 265 Y CA -0.315 57.758 58.100 -0.045 0.000 1.142 265 Y CB -0.411 38.012 38.460 -0.062 0.000 1.222 265 Y HN -0.215 nan 8.280 nan 0.000 0.575 266 L N 0.608 121.883 121.223 0.087 0.000 2.131 266 L HA -0.239 4.101 4.340 0.000 0.000 0.210 266 L C 2.187 179.100 176.870 0.073 0.000 1.092 266 L CA 1.792 56.688 54.840 0.094 0.000 0.759 266 L CB -0.266 41.797 42.059 0.007 0.000 0.903 266 L HN 0.435 nan 8.230 nan 0.000 0.435 267 D N 0.538 120.959 120.400 0.034 0.000 2.149 267 D HA -0.233 4.407 4.640 0.000 0.000 0.198 267 D C 2.010 178.365 176.300 0.090 0.000 0.990 267 D CA 1.321 55.344 54.000 0.039 0.000 0.839 267 D CB -0.234 40.572 40.800 0.009 0.000 0.948 267 D HN 0.255 nan 8.370 nan 0.000 0.460 268 I N 1.134 121.791 120.570 0.146 0.000 2.202 268 I HA -0.174 3.996 4.170 0.000 0.000 0.242 268 I C 2.864 179.091 176.117 0.183 0.000 1.091 268 I CA 0.371 61.793 61.300 0.205 0.000 1.368 268 I CB -1.185 37.006 38.000 0.318 0.000 1.058 268 I HN -0.031 nan 8.210 nan 0.000 0.410 269 V N 1.396 121.418 119.914 0.180 0.000 2.278 269 V HA -0.336 3.785 4.120 0.000 0.000 0.251 269 V C 2.814 178.976 176.094 0.113 0.000 1.062 269 V CA 2.353 64.742 62.300 0.149 0.000 1.038 269 V CB -0.899 31.023 31.823 0.164 0.000 0.646 269 V HN 0.346 nan 8.190 nan 0.000 0.447 270 R N 0.359 120.913 120.500 0.091 0.000 2.080 270 R HA -0.149 4.191 4.340 0.000 0.000 0.236 270 R C 2.420 178.757 176.300 0.061 0.000 1.137 270 R CA 1.821 57.956 56.100 0.059 0.000 0.943 270 R CB -0.467 29.854 30.300 0.034 0.000 0.846 270 R HN 0.455 nan 8.270 nan 0.000 0.431 271 R N -0.542 120.003 120.500 0.076 0.000 2.081 271 R HA -0.078 4.262 4.340 0.000 0.000 0.235 271 R C 2.266 178.627 176.300 0.102 0.000 1.131 271 R CA 1.605 57.747 56.100 0.070 0.000 0.960 271 R CB -0.469 29.882 30.300 0.085 0.000 0.856 271 R HN 0.117 nan 8.270 nan 0.000 0.436 272 V N 1.521 121.537 119.914 0.170 0.000 2.270 272 V HA -0.256 3.864 4.120 0.000 0.000 0.245 272 V C 2.325 178.569 176.094 0.251 0.000 1.043 272 V CA 1.830 64.299 62.300 0.281 0.000 1.014 272 V CB -0.431 31.532 31.823 0.234 0.000 0.645 272 V HN 0.190 nan 8.190 nan 0.000 0.447 273 K N 0.856 121.343 120.400 0.145 0.000 2.009 273 K HA -0.215 4.105 4.320 0.000 0.000 0.210 273 K C 1.739 178.380 176.600 0.068 0.000 1.049 273 K CA 2.119 58.467 56.287 0.101 0.000 0.929 273 K CB -0.853 31.681 32.500 0.056 0.000 0.714 273 K HN 0.445 nan 8.250 nan 0.000 0.440 274 D N 0.105 120.526 120.400 0.035 0.000 2.104 274 D HA -0.153 4.487 4.640 0.000 0.000 0.194 274 D C 1.881 178.141 176.300 -0.067 0.000 0.994 274 D CA 1.312 55.306 54.000 -0.009 0.000 0.830 274 D CB -0.191 40.600 40.800 -0.015 0.000 0.959 274 D HN 0.341 nan 8.370 nan 0.000 0.452 275 E N -0.517 119.599 120.200 -0.140 0.000 2.028 275 E HA -0.058 4.292 4.350 0.000 0.000 0.190 275 E C 1.701 178.040 176.600 -0.434 0.000 0.984 275 E CA 0.976 57.135 56.400 -0.402 0.000 0.800 275 E CB -0.247 29.003 29.700 -0.750 0.000 0.758 275 E HN 0.257 nan 8.360 nan 0.000 0.448 276 F N 0.029 119.987 119.950 0.014 0.000 2.582 276 F HA 0.312 4.839 4.527 0.000 0.000 0.290 276 F C 0.636 176.447 175.800 0.018 0.000 1.115 276 F CA 0.104 58.114 58.000 0.016 0.000 1.445 276 F CB 0.307 39.320 39.000 0.021 0.000 1.126 276 F HN -0.199 nan 8.300 nan 0.000 0.574 277 R N 0.113 120.710 120.500 0.161 0.000 3.416 277 R HA -0.160 4.180 4.340 0.000 0.000 0.263 277 R C -0.317 176.047 176.300 0.106 0.000 1.053 277 R CA 0.683 56.842 56.100 0.098 0.000 0.705 277 R CB -2.348 27.986 30.300 0.058 0.000 1.124 277 R HN 0.291 nan 8.270 nan 0.000 0.444 278 A N 0.212 123.111 122.820 0.131 0.000 2.350 278 A HA 0.776 5.096 4.320 0.000 0.000 0.318 278 A C -2.418 175.221 177.584 0.091 0.000 1.132 278 A CA -1.766 50.336 52.037 0.108 0.000 0.811 278 A CB 1.210 20.276 19.000 0.111 0.000 1.313 278 A HN -0.113 nan 8.150 nan 0.000 0.454 279 P HA 0.194 nan 4.420 nan 0.000 0.261 279 P C -0.678 176.748 177.300 0.209 0.000 1.203 279 P CA 0.796 63.985 63.100 0.147 0.000 0.767 279 P CB 0.442 32.288 31.700 0.245 0.000 0.785 280 T N 4.669 119.225 114.554 0.003 0.000 2.792 280 T HA 0.569 4.919 4.350 0.000 0.000 0.280 280 T C -0.463 174.085 174.700 -0.253 0.000 0.990 280 T CA -0.115 61.992 62.100 0.012 0.000 0.960 280 T CB 0.267 69.136 68.868 0.002 0.000 0.939 280 T HN 0.022 nan 8.240 nan 0.000 0.439 281 F N 1.531 121.434 119.950 -0.078 0.000 2.598 281 F HA 0.817 5.344 4.527 0.000 0.000 0.327 281 F C -0.009 175.708 175.800 -0.138 0.000 1.057 281 F CA -1.123 56.797 58.000 -0.134 0.000 0.957 281 F CB 1.773 40.662 39.000 -0.185 0.000 1.278 281 F HN 0.271 nan 8.300 nan 0.000 0.484 282 V N 1.852 121.728 119.914 -0.063 0.000 2.851 282 V HA 0.440 4.560 4.120 0.000 0.000 0.307 282 V C -2.108 173.856 176.094 -0.217 0.000 1.129 282 V CA -0.655 61.567 62.300 -0.129 0.000 0.932 282 V CB 1.985 33.704 31.823 -0.175 0.000 1.024 282 V HN 0.578 nan 8.190 nan 0.000 0.426 283 Y N 4.992 125.168 120.300 -0.206 0.000 2.385 283 Y HA 0.452 5.002 4.550 0.000 0.000 0.341 283 Y C 0.364 176.192 175.900 -0.120 0.000 0.965 283 Y CA -0.332 57.663 58.100 -0.175 0.000 1.180 283 Y CB 1.435 39.848 38.460 -0.078 0.000 1.139 283 Y HN 0.732 nan 8.280 nan 0.000 0.502 284 Q N 6.688 126.557 119.800 0.114 0.000 2.402 284 Q HA 0.394 4.734 4.340 0.000 0.000 0.238 284 Q C -0.495 175.803 176.000 0.498 0.000 1.126 284 Q CA -0.532 55.444 55.803 0.290 0.000 0.904 284 Q CB 0.218 29.135 28.738 0.299 0.000 1.357 284 Q HN 0.660 nan 8.270 nan 0.000 0.491 285 V N 1.390 121.566 119.914 0.436 0.000 3.264 285 V HA 0.151 4.271 4.120 0.000 0.000 0.304 285 V C 1.445 177.848 176.094 0.514 0.000 1.086 285 V CA 0.432 62.967 62.300 0.390 0.000 1.090 285 V CB 1.147 33.099 31.823 0.215 0.000 1.112 285 V HN 0.919 nan 8.190 nan 0.000 0.472 286 S N 1.885 117.869 115.700 0.475 0.000 2.381 286 S HA -0.201 4.269 4.470 0.000 0.000 0.230 286 S C 1.918 176.684 174.600 0.276 0.000 1.052 286 S CA 1.813 60.136 58.200 0.205 0.000 1.068 286 S CB -1.664 61.620 63.200 0.140 0.000 0.918 286 S HN 1.652 nan 8.310 nan 0.000 0.448 287 G N 1.427 110.418 108.800 0.319 0.000 2.418 287 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 287 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 287 G C 1.383 176.509 174.900 0.376 0.000 1.158 287 G CA 0.833 46.140 45.100 0.345 0.000 0.771 287 G HN 0.691 nan 8.290 nan 0.000 0.545 288 E N -0.705 119.718 120.200 0.372 0.000 2.072 288 E HA -0.137 4.213 4.350 0.000 0.000 0.191 288 E C 2.069 178.981 176.600 0.520 0.000 0.985 288 E CA 0.945 57.583 56.400 0.397 0.000 0.801 288 E CB -0.284 29.636 29.700 0.366 0.000 0.750 288 E HN 0.581 nan 8.360 nan 0.000 0.452 289 Y N 1.413 121.897 120.300 0.306 0.000 2.128 289 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 289 Y C 2.240 178.232 175.900 0.153 0.000 1.154 289 Y CA 1.680 59.843 58.100 0.105 0.000 1.149 289 Y CB -0.354 38.041 38.460 -0.108 0.000 0.976 289 Y HN -0.010 nan 8.280 nan 0.000 0.505 290 A N 0.441 123.355 122.820 0.157 0.000 1.898 290 A HA -0.161 4.159 4.320 0.000 0.000 0.216 290 A C 2.353 179.958 177.584 0.036 0.000 1.181 290 A CA 1.744 53.814 52.037 0.055 0.000 0.620 290 A CB -0.784 18.300 19.000 0.140 0.000 0.819 290 A HN 0.612 nan 8.150 nan 0.000 0.442 291 M N -1.484 118.186 119.600 0.117 0.000 2.065 291 M HA -0.222 4.258 4.480 0.000 0.000 0.259 291 M C 2.209 178.519 176.300 0.017 0.000 1.069 291 M CA 2.135 57.477 55.300 0.070 0.000 1.110 291 M CB -0.582 32.062 32.600 0.074 0.000 1.328 291 M HN 0.607 nan 8.290 nan 0.000 0.405 292 H N -0.996 118.130 119.070 0.093 0.000 2.293 292 H HA -0.164 4.392 4.556 0.000 0.000 0.300 292 H C 1.880 177.230 175.328 0.037 0.000 1.082 292 H CA 2.129 58.239 56.048 0.102 0.000 1.308 292 H CB -0.140 29.758 29.762 0.225 0.000 1.375 292 H HN 0.220 nan 8.280 nan 0.000 0.495 293 M N 0.334 119.980 119.600 0.078 0.000 2.117 293 M HA -0.044 4.436 4.480 0.000 0.000 0.262 293 M C 2.389 178.649 176.300 -0.065 0.000 1.065 293 M CA 1.761 57.030 55.300 -0.052 0.000 1.114 293 M CB -0.670 31.710 32.600 -0.366 0.000 1.361 293 M HN 0.300 nan 8.290 nan 0.000 0.408 294 G N -0.718 108.034 108.800 -0.080 0.000 2.446 294 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 294 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 294 G C 1.553 176.326 174.900 -0.212 0.000 1.168 294 G CA 1.194 46.217 45.100 -0.127 0.000 0.771 294 G HN 0.675 nan 8.290 nan 0.000 0.551 295 A N 0.382 123.136 122.820 -0.109 0.000 1.930 295 A HA 0.116 4.436 4.320 0.000 0.000 0.217 295 A C 2.414 179.947 177.584 -0.084 0.000 1.175 295 A CA 1.211 53.208 52.037 -0.067 0.000 0.627 295 A CB -0.285 18.797 19.000 0.137 0.000 0.815 295 A HN 0.398 nan 8.150 nan 0.000 0.443 296 I N 0.096 120.642 120.570 -0.039 0.000 2.202 296 I HA -0.316 3.854 4.170 0.000 0.000 0.242 296 I C 2.860 178.931 176.117 -0.077 0.000 1.091 296 I CA 1.770 63.056 61.300 -0.023 0.000 1.368 296 I CB -0.399 37.609 38.000 0.013 0.000 1.058 296 I HN 0.635 nan 8.210 nan 0.000 0.410 297 Q N 0.603 120.338 119.800 -0.109 0.000 2.291 297 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 297 Q C 1.309 177.180 176.000 -0.215 0.000 0.970 297 Q CA 1.411 57.140 55.803 -0.124 0.000 0.876 297 Q CB -0.303 28.378 28.738 -0.094 0.000 0.935 297 Q HN 0.398 nan 8.270 nan 0.000 0.455 298 N N 0.470 118.931 118.700 -0.399 0.000 2.515 298 N HA 0.058 4.799 4.740 0.000 0.000 0.185 298 N C 0.815 176.056 175.510 -0.447 0.000 1.109 298 N CA 1.067 53.726 53.050 -0.650 0.000 0.903 298 N CB 0.522 38.056 38.487 -1.589 0.000 0.969 298 N HN 0.568 nan 8.380 nan 0.000 0.450 299 G N -0.501 108.178 108.800 -0.203 0.000 2.162 299 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 299 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 299 G C 0.639 175.639 174.900 0.168 0.000 0.976 299 G CA 0.346 45.441 45.100 -0.008 0.000 0.655 299 G HN 0.285 nan 8.290 nan 0.000 0.533 300 W N -0.209 121.090 121.300 -0.002 0.000 2.476 300 W HA 0.511 5.171 4.660 0.000 0.000 0.281 300 W C 1.398 177.911 176.519 -0.010 0.000 1.230 300 W CA 0.374 57.714 57.345 -0.008 0.000 1.287 300 W CB -0.288 29.164 29.460 -0.013 0.000 1.108 300 W HN 0.224 nan 8.180 nan 0.000 0.567 301 L N -0.568 120.777 121.223 0.204 0.000 2.370 301 L HA 0.653 4.993 4.340 0.000 0.000 0.266 301 L C 0.296 177.207 176.870 0.068 0.000 1.002 301 L CA -1.223 53.686 54.840 0.115 0.000 0.818 301 L CB 1.410 43.531 42.059 0.102 0.000 1.325 301 L HN -0.352 nan 8.230 nan 0.000 0.418 302 A N 0.809 123.657 122.820 0.046 0.000 2.386 302 A HA 0.155 4.475 4.320 0.000 0.000 0.248 302 A C 0.969 178.556 177.584 0.006 0.000 1.082 302 A CA -0.110 51.940 52.037 0.023 0.000 0.789 302 A CB 0.376 19.385 19.000 0.015 0.000 1.025 302 A HN 0.950 nan 8.150 nan 0.000 0.490 303 E N 0.766 120.962 120.200 -0.007 0.000 2.209 303 E HA -0.195 4.156 4.350 0.000 0.000 0.196 303 E C 2.034 178.595 176.600 -0.065 0.000 0.993 303 E CA 1.473 57.852 56.400 -0.034 0.000 0.819 303 E CB -0.058 29.630 29.700 -0.020 0.000 0.745 303 E HN 0.904 nan 8.360 nan 0.000 0.477 304 S N 0.046 115.720 115.700 -0.042 0.000 2.440 304 S HA -0.177 4.293 4.470 0.000 0.000 0.238 304 S C 2.168 176.726 174.600 -0.069 0.000 1.010 304 S CA 1.187 59.357 58.200 -0.051 0.000 0.972 304 S CB -0.824 62.359 63.200 -0.029 0.000 0.774 304 S HN 0.295 nan 8.310 nan 0.000 0.501 305 V N 0.067 119.950 119.914 -0.052 0.000 2.568 305 V HA -0.114 4.006 4.120 0.000 0.000 0.253 305 V C 2.121 178.123 176.094 -0.154 0.000 1.072 305 V CA 1.509 63.787 62.300 -0.037 0.000 1.084 305 V CB -1.169 30.707 31.823 0.087 0.000 0.676 305 V HN 0.529 nan 8.190 nan 0.000 0.469 306 I N -0.521 119.886 120.570 -0.273 0.000 2.113 306 I HA -0.165 4.005 4.170 0.000 0.000 0.238 306 I C 2.674 178.608 176.117 -0.305 0.000 1.070 306 I CA 1.582 62.575 61.300 -0.512 0.000 1.332 306 I CB -0.463 37.100 38.000 -0.728 0.000 1.044 306 I HN 0.265 nan 8.210 nan 0.000 0.402 307 L N 0.686 121.795 121.223 -0.189 0.000 2.079 307 L HA -0.241 4.099 4.340 0.000 0.000 0.210 307 L C 2.476 179.286 176.870 -0.100 0.000 1.081 307 L CA 1.850 56.625 54.840 -0.108 0.000 0.752 307 L CB -1.074 40.942 42.059 -0.072 0.000 0.896 307 L HN 0.405 nan 8.230 nan 0.000 0.433 308 E N -0.464 119.671 120.200 -0.109 0.000 2.077 308 E HA -0.221 4.129 4.350 0.000 0.000 0.193 308 E C 2.249 178.763 176.600 -0.143 0.000 0.989 308 E CA 1.702 58.043 56.400 -0.099 0.000 0.800 308 E CB 0.199 29.856 29.700 -0.072 0.000 0.746 308 E HN 0.580 nan 8.360 nan 0.000 0.452 309 S N 0.292 115.882 115.700 -0.182 0.000 2.382 309 S HA -0.135 4.335 4.470 0.000 0.000 0.228 309 S C 2.060 176.465 174.600 -0.325 0.000 1.027 309 S CA 0.874 58.909 58.200 -0.276 0.000 0.991 309 S CB -0.471 62.534 63.200 -0.326 0.000 0.823 309 S HN 0.263 nan 8.310 nan 0.000 0.469 310 L N 0.996 122.165 121.223 -0.090 0.000 2.131 310 L HA -0.018 4.322 4.340 0.000 0.000 0.206 310 L C 2.978 179.884 176.870 0.061 0.000 1.087 310 L CA 1.364 56.284 54.840 0.134 0.000 0.767 310 L CB -1.193 40.945 42.059 0.132 0.000 0.917 310 L HN 0.332 nan 8.230 nan 0.000 0.441 311 T N 0.229 114.762 114.554 -0.035 0.000 2.720 311 T HA -0.219 4.131 4.350 0.000 0.000 0.268 311 T C 2.073 176.731 174.700 -0.071 0.000 1.037 311 T CA 1.368 63.444 62.100 -0.039 0.000 1.144 311 T CB -0.267 68.569 68.868 -0.053 0.000 0.864 311 T HN 0.448 nan 8.240 nan 0.000 0.444 312 A N 1.302 124.019 122.820 -0.173 0.000 1.903 312 A HA -0.123 4.197 4.320 0.000 0.000 0.219 312 A C 1.952 179.436 177.584 -0.167 0.000 1.191 312 A CA 1.763 53.661 52.037 -0.232 0.000 0.638 312 A CB -1.133 17.633 19.000 -0.390 0.000 0.823 312 A HN 0.470 nan 8.150 nan 0.000 0.451 313 F N 0.326 120.265 119.950 -0.019 0.000 2.126 313 F HA -0.167 4.360 4.527 0.000 0.000 0.299 313 F C 2.373 178.149 175.800 -0.040 0.000 1.096 313 F CA 1.628 59.615 58.000 -0.021 0.000 1.255 313 F CB -0.402 38.585 39.000 -0.020 0.000 0.997 313 F HN 0.068 nan 8.300 nan 0.000 0.479 314 K N 0.268 120.749 120.400 0.135 0.000 2.026 314 K HA -0.159 4.161 4.320 0.000 0.000 0.208 314 K C 2.203 178.814 176.600 0.018 0.000 1.048 314 K CA 1.159 57.473 56.287 0.045 0.000 0.929 314 K CB -0.795 31.717 32.500 0.021 0.000 0.713 314 K HN 0.216 nan 8.250 nan 0.000 0.439 315 R N 0.668 121.169 120.500 0.003 0.000 2.105 315 R HA -0.079 4.261 4.340 0.000 0.000 0.239 315 R C 1.970 178.267 176.300 -0.005 0.000 1.135 315 R CA 1.441 57.533 56.100 -0.014 0.000 0.967 315 R CB -0.167 30.111 30.300 -0.036 0.000 0.861 315 R HN 0.177 nan 8.270 nan 0.000 0.442 316 A N -0.688 122.140 122.820 0.013 0.000 2.119 316 A HA 0.100 4.420 4.320 0.000 0.000 0.217 316 A C 1.420 179.028 177.584 0.041 0.000 1.153 316 A CA 1.240 53.296 52.037 0.031 0.000 0.692 316 A CB -0.105 18.933 19.000 0.062 0.000 0.799 316 A HN 0.611 nan 8.150 nan 0.000 0.458 317 G N -2.791 106.028 108.800 0.032 0.000 2.175 317 G HA2 0.213 4.173 3.960 0.000 0.000 0.182 317 G HA3 0.213 4.173 3.960 0.000 0.000 0.182 317 G C 0.283 175.178 174.900 -0.009 0.000 1.003 317 G CA 0.055 45.163 45.100 0.015 0.000 0.666 317 G HN 1.439 nan 8.290 nan 0.000 0.506 318 A N 0.275 123.093 122.820 -0.003 0.000 2.401 318 A HA 0.591 4.911 4.320 0.000 0.000 0.259 318 A C 1.085 178.556 177.584 -0.188 0.000 1.103 318 A CA 0.660 52.641 52.037 -0.094 0.000 0.789 318 A CB 0.391 19.356 19.000 -0.059 0.000 1.035 318 A HN 0.168 nan 8.150 nan 0.000 0.491 319 D N 1.616 121.792 120.400 -0.374 0.000 2.216 319 D HA 0.113 4.753 4.640 0.000 0.000 0.208 319 D C 0.909 176.877 176.300 -0.553 0.000 0.960 319 D CA 1.587 55.323 54.000 -0.440 0.000 0.861 319 D CB 0.336 40.841 40.800 -0.492 0.000 0.985 319 D HN 0.665 nan 8.370 nan 0.000 0.493 320 G N 0.190 108.452 108.800 -0.898 0.000 2.620 320 G HA2 0.616 4.576 3.960 0.000 0.000 0.301 320 G HA3 0.616 4.576 3.960 0.000 0.000 0.301 320 G C -1.218 173.493 174.900 -0.315 0.000 1.347 320 G CA -0.523 44.232 45.100 -0.576 0.000 0.971 320 G HN -0.024 nan 8.290 nan 0.000 0.488 321 I N 1.063 121.518 120.570 -0.190 0.000 2.478 321 I HA 0.262 4.432 4.170 0.000 0.000 0.287 321 I C -0.875 175.071 176.117 -0.285 0.000 1.042 321 I CA -0.704 60.422 61.300 -0.289 0.000 1.067 321 I CB 2.260 40.083 38.000 -0.296 0.000 1.233 321 I HN 0.128 nan 8.210 nan 0.000 0.431 322 L N 5.603 126.582 121.223 -0.407 0.000 2.325 322 L HA 0.465 4.805 4.340 0.000 0.000 0.284 322 L C 0.358 176.892 176.870 -0.560 0.000 1.089 322 L CA 0.479 54.952 54.840 -0.611 0.000 0.836 322 L CB 0.828 42.225 42.059 -1.103 0.000 1.184 322 L HN 0.584 nan 8.230 nan 0.000 0.444 323 T N 1.598 115.873 114.554 -0.465 0.000 3.071 323 T HA 0.339 4.689 4.350 0.000 0.000 0.311 323 T C 0.657 175.134 174.700 -0.371 0.000 1.042 323 T CA -0.381 61.549 62.100 -0.282 0.000 1.028 323 T CB 0.455 69.325 68.868 0.004 0.000 1.068 323 T HN 0.378 nan 8.240 nan 0.000 0.451 324 Y N 3.060 123.267 120.300 -0.154 0.000 2.569 324 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 324 Y C 1.298 177.042 175.900 -0.260 0.000 1.144 324 Y CA 0.611 58.486 58.100 -0.375 0.000 1.321 324 Y CB -0.344 37.620 38.460 -0.827 0.000 0.982 324 Y HN 0.647 nan 8.280 nan 0.000 0.558 325 F N -1.036 119.040 119.950 0.209 0.000 2.773 325 F HA 0.233 4.760 4.527 0.000 0.000 0.304 325 F C 2.058 177.896 175.800 0.063 0.000 1.129 325 F CA -0.097 58.024 58.000 0.202 0.000 1.378 325 F CB -0.756 38.368 39.000 0.208 0.000 1.095 325 F HN 0.014 nan 8.300 nan 0.000 0.565 326 A N 0.303 123.180 122.820 0.096 0.000 1.908 326 A HA -0.249 4.071 4.320 0.000 0.000 0.218 326 A C 2.428 180.026 177.584 0.023 0.000 1.181 326 A CA 1.855 53.889 52.037 -0.005 0.000 0.627 326 A CB -0.534 18.365 19.000 -0.168 0.000 0.818 326 A HN 0.343 nan 8.150 nan 0.000 0.445 327 K N -0.739 119.682 120.400 0.034 0.000 2.002 327 K HA -0.239 4.082 4.320 0.000 0.000 0.209 327 K C 2.265 178.955 176.600 0.149 0.000 1.048 327 K CA 1.823 58.183 56.287 0.122 0.000 0.930 327 K CB -0.199 32.438 32.500 0.229 0.000 0.714 327 K HN 0.514 nan 8.250 nan 0.000 0.438 328 Q N 0.134 120.048 119.800 0.190 0.000 2.096 328 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 328 Q C 1.983 178.053 176.000 0.115 0.000 0.982 328 Q CA 1.978 57.888 55.803 0.180 0.000 0.850 328 Q CB -0.302 28.599 28.738 0.271 0.000 0.901 328 Q HN 0.427 nan 8.270 nan 0.000 0.422 329 A N 0.687 123.575 122.820 0.113 0.000 1.898 329 A HA -0.037 4.283 4.320 0.000 0.000 0.216 329 A C 2.299 179.911 177.584 0.048 0.000 1.181 329 A CA 1.546 53.619 52.037 0.059 0.000 0.620 329 A CB -1.033 18.004 19.000 0.062 0.000 0.819 329 A HN 0.382 nan 8.150 nan 0.000 0.442 330 A N -0.136 122.717 122.820 0.055 0.000 1.902 330 A HA -0.187 4.133 4.320 0.000 0.000 0.217 330 A C 1.856 179.471 177.584 0.052 0.000 1.181 330 A CA 1.764 53.830 52.037 0.047 0.000 0.623 330 A CB -0.595 18.435 19.000 0.050 0.000 0.818 330 A HN 0.638 nan 8.150 nan 0.000 0.443 331 E N -0.420 119.820 120.200 0.067 0.000 2.035 331 E HA -0.287 4.063 4.350 0.000 0.000 0.204 331 E C 2.322 178.948 176.600 0.043 0.000 1.025 331 E CA 1.821 58.258 56.400 0.061 0.000 0.835 331 E CB -0.264 29.480 29.700 0.074 0.000 0.764 331 E HN 0.705 nan 8.360 nan 0.000 0.457 332 Q N 0.041 119.863 119.800 0.038 0.000 2.135 332 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 332 Q C 2.364 178.376 176.000 0.019 0.000 0.981 332 Q CA 1.010 56.828 55.803 0.023 0.000 0.856 332 Q CB -0.077 28.668 28.738 0.013 0.000 0.902 332 Q HN 0.348 nan 8.270 nan 0.000 0.425 333 L N -0.224 121.011 121.223 0.020 0.000 2.156 333 L HA -0.128 4.212 4.340 0.000 0.000 0.208 333 L C 2.574 179.455 176.870 0.018 0.000 1.095 333 L CA 0.784 55.634 54.840 0.016 0.000 0.770 333 L CB -0.299 41.769 42.059 0.015 0.000 0.914 333 L HN 0.149 nan 8.230 nan 0.000 0.439 334 R N 0.890 121.405 120.500 0.024 0.000 2.073 334 R HA -0.185 4.155 4.340 0.000 0.000 0.234 334 R C 2.502 178.814 176.300 0.021 0.000 1.134 334 R CA 1.631 57.745 56.100 0.024 0.000 0.952 334 R CB -0.080 30.238 30.300 0.029 0.000 0.850 334 R HN 0.376 nan 8.270 nan 0.000 0.433 335 R N -0.700 119.813 120.500 0.022 0.000 2.072 335 R HA 0.189 4.529 4.340 0.000 0.000 0.221 335 R C 0.506 176.816 176.300 0.015 0.000 1.166 335 R CA 1.099 57.210 56.100 0.019 0.000 0.917 335 R CB -0.375 29.937 30.300 0.020 0.000 0.815 335 R HN 0.280 nan 8.270 nan 0.000 0.444 336 G N 0.000 108.808 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925