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 3kl9_1_C DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.719 174.700 0.032 0.000 1.109 3 T CA 0.000 62.128 62.100 0.047 0.000 1.349 3 T CB 0.000 68.889 68.868 0.036 0.000 0.612 4 L N 1.054 122.300 121.223 0.038 0.000 2.017 4 L HA 0.074 4.414 4.340 0.000 0.000 0.208 4 L C 2.178 179.046 176.870 -0.003 0.000 1.073 4 L CA 2.023 56.858 54.840 -0.008 0.000 0.745 4 L CB -0.357 41.700 42.059 -0.003 0.000 0.894 4 L HN 0.404 nan 8.230 nan 0.000 0.432 5 F N -0.175 119.726 119.950 -0.082 0.000 2.171 5 F HA -0.242 4.285 4.527 0.000 0.000 0.300 5 F C 2.531 178.301 175.800 -0.050 0.000 1.090 5 F CA 1.649 59.598 58.000 -0.085 0.000 1.293 5 F CB -0.044 38.905 39.000 -0.084 0.000 1.013 5 F HN 0.000 nan 8.300 nan 0.000 0.486 6 S N 0.504 116.110 115.700 -0.156 0.000 2.359 6 S HA -0.215 4.255 4.470 0.000 0.000 0.224 6 S C 1.863 176.349 174.600 -0.190 0.000 1.035 6 S CA 1.698 59.770 58.200 -0.213 0.000 1.018 6 S CB -0.240 62.930 63.200 -0.050 0.000 0.876 6 S HN 0.399 nan 8.310 nan 0.000 0.448 7 K N 0.608 120.945 120.400 -0.104 0.000 2.057 7 K HA 0.018 4.338 4.320 0.000 0.000 0.207 7 K C 1.984 178.542 176.600 -0.071 0.000 1.049 7 K CA 1.212 57.471 56.287 -0.046 0.000 0.931 7 K CB -0.273 32.214 32.500 -0.021 0.000 0.714 7 K HN 0.326 nan 8.250 nan 0.000 0.440 8 I N 1.254 121.752 120.570 -0.120 0.000 2.202 8 I HA -0.284 3.886 4.170 0.000 0.000 0.242 8 I C 2.571 178.617 176.117 -0.118 0.000 1.091 8 I CA 1.159 62.432 61.300 -0.045 0.000 1.368 8 I CB -0.194 37.767 38.000 -0.065 0.000 1.058 8 I HN 0.156 nan 8.210 nan 0.000 0.410 9 K N 1.022 121.201 120.400 -0.368 0.000 2.074 9 K HA -0.281 4.039 4.320 0.000 0.000 0.209 9 K C 2.080 178.568 176.600 -0.188 0.000 1.048 9 K CA 1.871 57.927 56.287 -0.385 0.000 0.926 9 K CB -0.101 31.970 32.500 -0.716 0.000 0.713 9 K HN 0.288 nan 8.250 nan 0.000 0.444 10 E N 0.032 120.134 120.200 -0.164 0.000 2.031 10 E HA -0.179 4.171 4.350 0.000 0.000 0.193 10 E C 1.964 178.476 176.600 -0.146 0.000 0.994 10 E CA 1.817 58.156 56.400 -0.102 0.000 0.800 10 E CB 0.038 29.717 29.700 -0.034 0.000 0.752 10 E HN 0.331 nan 8.360 nan 0.000 0.447 11 V N -0.489 119.313 119.914 -0.187 0.000 2.427 11 V HA -0.185 3.935 4.120 0.000 0.000 0.248 11 V C 2.439 178.448 176.094 -0.142 0.000 1.051 11 V CA 2.045 64.163 62.300 -0.303 0.000 1.048 11 V CB -1.535 30.114 31.823 -0.291 0.000 0.666 11 V HN 0.345 nan 8.190 nan 0.000 0.456 12 T N -2.038 112.502 114.554 -0.023 0.000 3.035 12 T HA -0.028 4.322 4.350 0.000 0.000 0.268 12 T C 1.545 176.258 174.700 0.020 0.000 1.109 12 T CA 1.396 63.527 62.100 0.050 0.000 1.119 12 T CB -0.335 68.623 68.868 0.149 0.000 0.900 12 T HN 0.585 nan 8.240 nan 0.000 0.503 13 E N 0.152 120.342 120.200 -0.018 0.000 2.479 13 E HA 0.300 4.651 4.350 0.000 0.000 0.193 13 E C -0.017 176.580 176.600 -0.004 0.000 1.049 13 E CA -0.268 56.131 56.400 -0.002 0.000 0.870 13 E CB 0.003 29.697 29.700 -0.010 0.000 0.944 13 E HN 0.552 nan 8.360 nan 0.000 0.492 14 L N 1.144 122.345 121.223 -0.038 0.000 2.416 14 L HA 0.182 4.522 4.340 0.000 0.000 0.272 14 L C 0.148 177.021 176.870 0.006 0.000 1.161 14 L CA -0.549 54.273 54.840 -0.030 0.000 0.845 14 L CB 0.728 42.733 42.059 -0.090 0.000 1.119 14 L HN -0.003 nan 8.230 nan 0.000 0.464 15 A N 3.597 126.435 122.820 0.030 0.000 2.273 15 A HA 0.744 5.064 4.320 0.000 0.000 0.320 15 A C -0.123 177.494 177.584 0.057 0.000 1.358 15 A CA -0.282 51.789 52.037 0.055 0.000 0.910 15 A CB 0.536 19.580 19.000 0.072 0.000 1.159 15 A HN 0.757 nan 8.150 nan 0.000 0.526 16 A N 3.183 126.038 122.820 0.059 0.000 2.611 16 A HA 0.569 4.890 4.320 0.000 0.000 0.282 16 A C -0.622 177.012 177.584 0.082 0.000 1.114 16 A CA -0.264 51.817 52.037 0.072 0.000 0.800 16 A CB 0.496 19.529 19.000 0.054 0.000 1.325 16 A HN 0.917 nan 8.150 nan 0.000 0.411 17 V N 1.551 121.527 119.914 0.103 0.000 3.036 17 V HA 0.352 4.472 4.120 0.000 0.000 0.308 17 V C 1.088 177.266 176.094 0.139 0.000 1.070 17 V CA -0.124 62.238 62.300 0.104 0.000 1.056 17 V CB 1.866 33.738 31.823 0.082 0.000 1.084 17 V HN 0.955 nan 8.190 nan 0.000 0.471 18 S N 2.418 118.180 115.700 0.104 0.000 2.573 18 S HA 0.284 4.754 4.470 0.000 0.000 0.297 18 S C 1.187 175.855 174.600 0.113 0.000 1.280 18 S CA 0.670 58.921 58.200 0.084 0.000 1.061 18 S CB 0.173 63.400 63.200 0.045 0.000 0.812 18 S HN 1.624 nan 8.310 nan 0.000 0.500 19 G N 2.136 110.929 108.800 -0.012 0.000 2.253 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 19 G C 0.062 174.648 174.900 -0.525 0.000 0.998 19 G CA 0.139 45.088 45.100 -0.251 0.000 0.621 19 G HN 0.846 nan 8.290 nan 0.000 0.524 20 H N 0.611 119.693 119.070 0.021 0.000 2.716 20 H HA 0.215 4.771 4.556 0.000 0.000 0.230 20 H C 0.597 175.941 175.328 0.027 0.000 1.401 20 H CA 0.272 56.334 56.048 0.023 0.000 1.168 20 H CB 0.390 30.165 29.762 0.021 0.000 1.935 20 H HN 0.588 nan 8.280 nan 0.000 0.538 21 E N 0.351 120.599 120.200 0.080 0.000 2.419 21 E HA 0.151 4.501 4.350 0.000 0.000 0.190 21 E C 1.485 178.115 176.600 0.051 0.000 1.040 21 E CA 0.057 56.495 56.400 0.063 0.000 0.900 21 E CB 0.256 29.984 29.700 0.046 0.000 1.054 21 E HN 0.355 nan 8.360 nan 0.000 0.462 22 A N 2.755 125.609 122.820 0.057 0.000 1.903 22 A HA -0.177 4.143 4.320 0.000 0.000 0.219 22 A C -0.119 177.497 177.584 0.054 0.000 1.191 22 A CA 1.652 53.719 52.037 0.051 0.000 0.638 22 A CB -1.550 17.483 19.000 0.055 0.000 0.823 22 A HN 0.265 nan 8.150 nan 0.000 0.451 23 P HA -0.084 nan 4.420 nan 0.000 0.216 23 P C 1.520 178.859 177.300 0.064 0.000 1.150 23 P CA 1.284 64.419 63.100 0.059 0.000 0.837 23 P CB -0.082 31.648 31.700 0.051 0.000 0.786 24 V N -0.384 119.557 119.914 0.044 0.000 2.488 24 V HA -0.136 3.984 4.120 0.000 0.000 0.246 24 V C 2.638 178.785 176.094 0.089 0.000 1.046 24 V CA 1.421 63.742 62.300 0.035 0.000 1.053 24 V CB -0.943 30.868 31.823 -0.020 0.000 0.679 24 V HN 0.040 nan 8.190 nan 0.000 0.458 25 R N 0.728 121.261 120.500 0.055 0.000 2.083 25 R HA -0.188 4.152 4.340 0.000 0.000 0.237 25 R C 2.321 178.655 176.300 0.055 0.000 1.137 25 R CA 1.820 57.944 56.100 0.039 0.000 0.951 25 R CB -0.517 29.796 30.300 0.023 0.000 0.851 25 R HN 0.452 nan 8.270 nan 0.000 0.434 26 A N 0.303 123.163 122.820 0.068 0.000 1.892 26 A HA -0.268 4.052 4.320 0.000 0.000 0.218 26 A C 2.077 179.704 177.584 0.071 0.000 1.188 26 A CA 1.670 53.743 52.037 0.059 0.000 0.631 26 A CB -1.133 17.905 19.000 0.063 0.000 0.822 26 A HN 0.675 nan 8.150 nan 0.000 0.447 27 Y N 0.113 120.406 120.300 -0.012 0.000 2.114 27 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 27 Y C 2.021 177.908 175.900 -0.022 0.000 1.165 27 Y CA 2.110 60.201 58.100 -0.015 0.000 1.148 27 Y CB -0.326 38.125 38.460 -0.015 0.000 0.972 27 Y HN 0.221 nan 8.280 nan 0.000 0.504 28 L N -0.039 121.248 121.223 0.107 0.000 2.109 28 L HA -0.164 4.176 4.340 0.000 0.000 0.207 28 L C 2.777 179.594 176.870 -0.089 0.000 1.086 28 L CA 1.475 56.307 54.840 -0.013 0.000 0.760 28 L CB -0.454 41.628 42.059 0.039 0.000 0.910 28 L HN 0.229 nan 8.230 nan 0.000 0.437 29 R N 0.440 120.906 120.500 -0.057 0.000 2.080 29 R HA -0.266 4.074 4.340 0.000 0.000 0.236 29 R C 2.147 178.394 176.300 -0.089 0.000 1.137 29 R CA 2.124 58.189 56.100 -0.059 0.000 0.943 29 R CB -0.309 29.973 30.300 -0.030 0.000 0.846 29 R HN 0.328 nan 8.270 nan 0.000 0.431 30 E N 0.073 120.203 120.200 -0.117 0.000 2.118 30 E HA -0.202 4.148 4.350 0.000 0.000 0.195 30 E C 1.432 177.936 176.600 -0.160 0.000 0.992 30 E CA 1.457 57.774 56.400 -0.138 0.000 0.804 30 E CB 0.184 29.791 29.700 -0.155 0.000 0.741 30 E HN 0.385 nan 8.360 nan 0.000 0.458 31 K N -0.480 119.790 120.400 -0.217 0.000 2.323 31 K HA -0.014 4.306 4.320 0.000 0.000 0.197 31 K C 1.886 178.486 176.600 -0.000 0.000 1.043 31 K CA 0.005 56.200 56.287 -0.152 0.000 0.997 31 K CB 0.274 32.589 32.500 -0.309 0.000 0.807 31 K HN 0.096 nan 8.250 nan 0.000 0.497 32 L N 1.195 122.392 121.223 -0.043 0.000 2.084 32 L HA -0.035 4.305 4.340 0.000 0.000 0.202 32 L C 2.193 179.049 176.870 -0.023 0.000 1.074 32 L CA 1.796 56.632 54.840 -0.006 0.000 0.757 32 L CB -1.075 40.955 42.059 -0.048 0.000 0.918 32 L HN 0.066 nan 8.230 nan 0.000 0.444 33 T N 0.720 115.231 114.554 -0.073 0.000 2.649 33 T HA -0.169 4.181 4.350 0.000 0.000 0.268 33 T C -0.476 174.131 174.700 -0.156 0.000 1.036 33 T CA 2.193 64.234 62.100 -0.099 0.000 1.157 33 T CB -1.140 67.674 68.868 -0.090 0.000 0.861 33 T HN 0.255 nan 8.240 nan 0.000 0.445 34 P HA -0.026 nan 4.420 nan 0.000 0.223 34 P C 0.734 177.746 177.300 -0.480 0.000 1.151 34 P CA 0.995 63.831 63.100 -0.440 0.000 0.787 34 P CB 0.009 31.305 31.700 -0.672 0.000 0.788 35 H N -2.190 116.842 119.070 -0.065 0.000 2.528 35 H HA 0.408 4.964 4.556 0.000 0.000 0.282 35 H C -0.062 175.220 175.328 -0.077 0.000 1.097 35 H CA -0.056 55.955 56.048 -0.062 0.000 1.121 35 H CB 0.699 30.426 29.762 -0.058 0.000 1.590 35 H HN -0.031 nan 8.280 nan 0.000 0.553 36 V N 1.157 121.053 119.914 -0.031 0.000 2.932 36 V HA 0.020 4.140 4.120 0.000 0.000 0.307 36 V C 0.301 176.326 176.094 -0.116 0.000 1.147 36 V CA -0.660 61.591 62.300 -0.082 0.000 0.951 36 V CB 3.086 34.855 31.823 -0.090 0.000 1.031 36 V HN 0.142 nan 8.190 nan 0.000 0.426 37 D N 2.183 122.480 120.400 -0.171 0.000 2.178 37 D HA -0.007 4.634 4.640 0.000 0.000 0.202 37 D C 0.542 176.757 176.300 -0.142 0.000 0.974 37 D CA 1.252 55.160 54.000 -0.154 0.000 0.841 37 D CB 0.759 41.428 40.800 -0.218 0.000 0.953 37 D HN 0.629 nan 8.370 nan 0.000 0.478 38 E N -0.448 119.629 120.200 -0.204 0.000 2.352 38 E HA 0.327 4.677 4.350 0.000 0.000 0.280 38 E C -1.777 174.740 176.600 -0.138 0.000 0.930 38 E CA -0.448 55.867 56.400 -0.142 0.000 0.765 38 E CB 2.698 32.317 29.700 -0.135 0.000 1.219 38 E HN -0.314 nan 8.360 nan 0.000 0.434 39 V N 4.046 123.918 119.914 -0.070 0.000 2.350 39 V HA 0.426 4.546 4.120 0.000 0.000 0.285 39 V C -0.102 176.002 176.094 0.017 0.000 1.014 39 V CA -0.595 61.681 62.300 -0.039 0.000 0.831 39 V CB 1.090 32.894 31.823 -0.030 0.000 1.000 39 V HN 0.481 nan 8.190 nan 0.000 0.433 40 V N 1.984 121.932 119.914 0.056 0.000 3.074 40 V HA 0.877 4.997 4.120 0.000 0.000 0.314 40 V C -0.376 175.908 176.094 0.316 0.000 1.117 40 V CA -0.447 61.954 62.300 0.168 0.000 1.014 40 V CB 2.286 34.221 31.823 0.187 0.000 1.057 40 V HN 0.661 nan 8.190 nan 0.000 0.438 41 T N 1.885 116.654 114.554 0.359 0.000 2.893 41 T HA 0.526 4.877 4.350 0.000 0.000 0.293 41 T C -1.047 173.849 174.700 0.326 0.000 1.027 41 T CA -0.276 62.025 62.100 0.335 0.000 0.988 41 T CB 1.485 70.459 68.868 0.177 0.000 1.043 41 T HN 1.216 nan 8.240 nan 0.000 0.461 42 D N 1.536 122.114 120.400 0.296 0.000 2.478 42 D HA 0.342 4.982 4.640 0.000 0.000 0.269 42 D C 1.587 177.923 176.300 0.060 0.000 1.232 42 D CA -0.253 53.802 54.000 0.092 0.000 1.059 42 D CB 0.070 40.877 40.800 0.011 0.000 1.104 42 D HN 0.583 nan 8.370 nan 0.000 0.566 43 G N -1.078 107.723 108.800 0.001 0.000 2.471 43 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 43 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 43 G C 1.106 176.012 174.900 0.010 0.000 1.125 43 G CA 0.314 45.414 45.100 0.000 0.000 0.775 43 G HN 0.319 nan 8.290 nan 0.000 0.548 44 L N -0.638 120.598 121.223 0.021 0.000 2.664 44 L HA 0.424 4.764 4.340 0.000 0.000 0.233 44 L C 1.894 178.780 176.870 0.026 0.000 1.113 44 L CA 0.844 55.692 54.840 0.014 0.000 0.896 44 L CB 0.586 42.651 42.059 0.010 0.000 1.163 44 L HN 0.351 nan 8.230 nan 0.000 0.497 45 G N -1.773 107.062 108.800 0.058 0.000 2.367 45 G HA2 -0.156 3.804 3.960 0.000 0.000 0.181 45 G HA3 -0.156 3.804 3.960 0.000 0.000 0.181 45 G C 0.798 175.747 174.900 0.081 0.000 1.000 45 G CA -0.347 44.788 45.100 0.057 0.000 0.693 45 G HN 0.554 nan 8.290 nan 0.000 0.480 46 G N 0.656 109.543 108.800 0.144 0.000 2.353 46 G HA2 0.525 4.485 3.960 0.000 0.000 0.239 46 G HA3 0.525 4.485 3.960 0.000 0.000 0.239 46 G C 0.091 175.065 174.900 0.122 0.000 1.295 46 G CA 0.657 45.856 45.100 0.165 0.000 0.884 46 G HN 1.101 nan 8.290 nan 0.000 0.537 47 I N -0.241 120.195 120.570 -0.224 0.000 2.493 47 I HA 0.733 4.903 4.170 0.000 0.000 0.298 47 I C -0.827 174.937 176.117 -0.589 0.000 0.998 47 I CA -0.977 60.221 61.300 -0.170 0.000 1.137 47 I CB 1.865 39.791 38.000 -0.123 0.000 1.310 47 I HN 0.256 nan 8.210 nan 0.000 0.445 48 F N 2.316 122.299 119.950 0.055 0.000 2.581 48 F HA 0.726 5.253 4.527 0.000 0.000 0.311 48 F C 0.517 176.238 175.800 -0.131 0.000 1.113 48 F CA -0.783 57.197 58.000 -0.033 0.000 0.935 48 F CB 2.340 41.293 39.000 -0.079 0.000 1.232 48 F HN 0.672 nan 8.300 nan 0.000 0.445 49 G N 2.860 111.660 108.800 -0.001 0.000 2.348 49 G HA2 0.674 4.634 3.960 0.000 0.000 0.312 49 G HA3 0.674 4.634 3.960 0.000 0.000 0.312 49 G C -0.887 173.862 174.900 -0.253 0.000 1.126 49 G CA -0.560 44.472 45.100 -0.115 0.000 0.865 49 G HN 0.575 nan 8.290 nan 0.000 0.474 50 I N 1.154 121.480 120.570 -0.406 0.000 2.377 50 I HA 0.356 4.526 4.170 0.000 0.000 0.293 50 I C 0.203 175.990 176.117 -0.551 0.000 0.987 50 I CA -0.606 60.289 61.300 -0.675 0.000 1.185 50 I CB 2.122 39.578 38.000 -0.906 0.000 1.341 50 I HN 0.213 nan 8.210 nan 0.000 0.455 51 K N 5.939 126.064 120.400 -0.458 0.000 2.530 51 K HA 0.279 4.599 4.320 0.000 0.000 0.230 51 K C -0.694 175.772 176.600 -0.224 0.000 1.002 51 K CA -0.713 55.396 56.287 -0.297 0.000 1.014 51 K CB 0.391 32.800 32.500 -0.151 0.000 1.286 51 K HN 0.554 nan 8.250 nan 0.000 0.480 52 H N 0.733 119.742 119.070 -0.102 0.000 3.001 52 H HA -0.043 4.513 4.556 0.000 0.000 0.334 52 H C 0.417 175.723 175.328 -0.037 0.000 1.034 52 H CA 0.500 56.507 56.048 -0.068 0.000 1.420 52 H CB 1.210 30.938 29.762 -0.057 0.000 1.405 52 H HN 0.420 nan 8.280 nan 0.000 0.593 53 S N 1.290 117.059 115.700 0.114 0.000 2.687 53 S HA 0.126 4.596 4.470 0.000 0.000 0.283 53 S C 1.191 175.818 174.600 0.045 0.000 1.170 53 S CA -0.614 57.622 58.200 0.059 0.000 1.008 53 S CB 1.152 64.380 63.200 0.047 0.000 1.026 53 S HN 0.718 nan 8.310 nan 0.000 0.541 54 E N 0.893 121.109 120.200 0.027 0.000 2.307 54 E HA 0.262 4.612 4.350 0.000 0.000 0.195 54 E C 0.638 177.244 176.600 0.010 0.000 0.975 54 E CA 0.093 56.502 56.400 0.015 0.000 0.878 54 E CB 0.177 29.883 29.700 0.011 0.000 0.845 54 E HN 0.761 nan 8.360 nan 0.000 0.488 55 A N 1.040 123.867 122.820 0.012 0.000 2.561 55 A HA -0.014 4.306 4.320 0.000 0.000 0.234 55 A C 1.501 179.090 177.584 0.008 0.000 1.055 55 A CA -0.018 52.024 52.037 0.009 0.000 0.756 55 A CB 0.366 19.371 19.000 0.009 0.000 0.986 55 A HN 0.059 nan 8.150 nan 0.000 0.505 56 V N 1.358 121.275 119.914 0.004 0.000 2.270 56 V HA -0.118 4.002 4.120 0.000 0.000 0.245 56 V C 1.563 177.659 176.094 0.005 0.000 1.043 56 V CA 2.187 64.489 62.300 0.003 0.000 1.014 56 V CB -0.714 31.109 31.823 0.000 0.000 0.645 56 V HN 0.860 nan 8.190 nan 0.000 0.447 57 D N 0.685 121.088 120.400 0.004 0.000 2.706 57 D HA 0.329 4.970 4.640 0.000 0.000 0.236 57 D C 0.638 176.942 176.300 0.007 0.000 1.231 57 D CA 0.058 54.060 54.000 0.004 0.000 0.828 57 D CB -0.372 40.428 40.800 -0.000 0.000 1.015 57 D HN 0.455 nan 8.370 nan 0.000 0.484 58 A N 2.267 125.096 122.820 0.015 0.000 2.550 58 A HA 0.145 4.465 4.320 0.000 0.000 0.263 58 A C -1.997 175.604 177.584 0.028 0.000 1.065 58 A CA -0.582 51.469 52.037 0.023 0.000 0.786 58 A CB -0.263 18.760 19.000 0.037 0.000 0.985 58 A HN 0.211 nan 8.150 nan 0.000 0.518 59 P HA 0.180 nan 4.420 nan 0.000 0.276 59 P C -0.445 176.875 177.300 0.034 0.000 1.230 59 P CA -0.183 62.923 63.100 0.010 0.000 0.776 59 P CB 0.657 32.347 31.700 -0.018 0.000 0.888 60 R N 1.493 122.017 120.500 0.039 0.000 2.442 60 R HA 0.392 4.732 4.340 0.000 0.000 0.291 60 R C -0.397 175.926 176.300 0.038 0.000 1.069 60 R CA -0.482 55.657 56.100 0.064 0.000 1.022 60 R CB 0.514 30.810 30.300 -0.007 0.000 0.976 60 R HN 0.307 nan 8.270 nan 0.000 0.443 61 V N 5.136 125.100 119.914 0.084 0.000 2.487 61 V HA 0.246 4.366 4.120 0.000 0.000 0.298 61 V C -0.751 175.412 176.094 0.114 0.000 1.028 61 V CA -0.874 61.465 62.300 0.065 0.000 0.860 61 V CB 1.765 33.607 31.823 0.033 0.000 0.991 61 V HN 0.476 nan 8.190 nan 0.000 0.427 62 L N 6.613 127.913 121.223 0.129 0.000 2.295 62 L HA 0.738 5.078 4.340 0.000 0.000 0.285 62 L C -0.555 176.434 176.870 0.198 0.000 1.035 62 L CA 0.097 55.064 54.840 0.211 0.000 0.806 62 L CB 1.733 43.951 42.059 0.265 0.000 1.214 62 L HN 0.441 nan 8.230 nan 0.000 0.426 63 V N 4.989 125.016 119.914 0.190 0.000 2.443 63 V HA 0.867 4.987 4.120 0.000 0.000 0.293 63 V C -0.295 175.931 176.094 0.220 0.000 1.021 63 V CA -0.320 62.018 62.300 0.063 0.000 0.848 63 V CB 1.193 33.010 31.823 -0.010 0.000 0.998 63 V HN 0.961 nan 8.190 nan 0.000 0.424 64 A N 3.677 126.623 122.820 0.210 0.000 2.381 64 A HA 0.858 5.178 4.320 0.000 0.000 0.299 64 A C 0.078 177.761 177.584 0.166 0.000 1.049 64 A CA -0.163 52.086 52.037 0.352 0.000 0.715 64 A CB 1.821 21.252 19.000 0.719 0.000 1.222 64 A HN 0.907 nan 8.150 nan 0.000 0.428 65 S N 1.651 117.388 115.700 0.062 0.000 2.495 65 S HA 0.756 5.226 4.470 0.000 0.000 0.273 65 S C 0.114 174.783 174.600 0.115 0.000 1.156 65 S CA -0.148 58.056 58.200 0.008 0.000 1.032 65 S CB 0.258 63.362 63.200 -0.160 0.000 1.160 65 S HN 1.238 nan 8.310 nan 0.000 0.489 66 H N -1.754 117.310 119.070 -0.010 0.000 2.930 66 H HA 0.469 5.025 4.556 0.000 0.000 0.371 66 H C -0.185 175.124 175.328 -0.031 0.000 1.169 66 H CA -0.975 55.074 56.048 0.001 0.000 1.157 66 H CB 1.221 31.001 29.762 0.029 0.000 1.789 66 H HN 0.571 nan 8.280 nan 0.000 0.547 67 M N 0.470 120.086 119.600 0.027 0.000 2.394 67 M HA -0.017 4.463 4.480 0.000 0.000 0.266 67 M C 0.033 176.342 176.300 0.016 0.000 1.098 67 M CA 0.340 55.620 55.300 -0.033 0.000 1.149 67 M CB 0.053 32.647 32.600 -0.009 0.000 1.369 67 M HN 0.591 nan 8.290 nan 0.000 0.450 68 D N 2.472 122.956 120.400 0.140 0.000 2.372 68 D HA 0.083 4.723 4.640 0.000 0.000 0.243 68 D C -0.320 176.061 176.300 0.135 0.000 1.121 68 D CA -0.059 54.019 54.000 0.131 0.000 0.898 68 D CB 0.800 41.674 40.800 0.123 0.000 1.202 68 D HN 0.411 nan 8.370 nan 0.000 0.428 69 E N -0.294 119.945 120.200 0.065 0.000 2.299 69 E HA 0.477 4.827 4.350 0.000 0.000 0.260 69 E C -0.106 176.477 176.600 -0.029 0.000 0.944 69 E CA -1.237 55.177 56.400 0.023 0.000 0.815 69 E CB 1.632 31.343 29.700 0.018 0.000 1.252 69 E HN 0.375 nan 8.360 nan 0.000 0.418 70 V N -1.467 118.349 119.914 -0.163 0.000 2.881 70 V HA 0.755 4.875 4.120 0.000 0.000 0.303 70 V C 0.400 176.559 176.094 0.108 0.000 1.070 70 V CA 0.679 62.849 62.300 -0.217 0.000 1.074 70 V CB 0.438 31.779 31.823 -0.803 0.000 1.012 70 V HN 0.965 nan 8.190 nan 0.000 0.482 71 G N 2.245 111.155 108.800 0.184 0.000 2.529 71 G HA2 0.623 4.583 3.960 0.000 0.000 0.238 71 G HA3 0.623 4.583 3.960 0.000 0.000 0.238 71 G C -1.654 172.904 174.900 -0.569 0.000 1.207 71 G CA -0.737 44.402 45.100 0.066 0.000 0.928 71 G HN 0.708 nan 8.290 nan 0.000 0.495 72 F N -0.519 119.376 119.950 -0.092 0.000 2.640 72 F HA 0.837 5.364 4.527 0.000 0.000 0.324 72 F C 0.127 175.777 175.800 -0.250 0.000 1.077 72 F CA -0.812 57.023 58.000 -0.274 0.000 0.965 72 F CB 2.635 41.267 39.000 -0.613 0.000 1.351 72 F HN 0.479 nan 8.300 nan 0.000 0.487 73 M N 1.317 120.875 119.600 -0.070 0.000 2.393 73 M HA 0.583 5.063 4.480 0.000 0.000 0.299 73 M C -1.669 174.522 176.300 -0.182 0.000 1.103 73 M CA -0.834 54.392 55.300 -0.124 0.000 0.910 73 M CB 1.823 34.382 32.600 -0.068 0.000 1.659 73 M HN 0.319 nan 8.290 nan 0.000 0.445 74 V N 4.102 123.888 119.914 -0.214 0.000 2.458 74 V HA 0.032 4.152 4.120 0.000 0.000 0.287 74 V C 1.040 177.064 176.094 -0.117 0.000 1.009 74 V CA 0.836 63.011 62.300 -0.207 0.000 1.091 74 V CB 0.376 32.042 31.823 -0.261 0.000 0.960 74 V HN 1.061 nan 8.190 nan 0.000 0.476 75 S N 3.276 118.922 115.700 -0.090 0.000 2.470 75 S HA 0.133 4.603 4.470 0.000 0.000 0.222 75 S C 0.414 175.003 174.600 -0.019 0.000 1.024 75 S CA 0.289 58.461 58.200 -0.047 0.000 0.931 75 S CB 0.061 63.235 63.200 -0.042 0.000 0.791 75 S HN 0.948 nan 8.310 nan 0.000 0.513 76 E N -0.282 119.921 120.200 0.004 0.000 2.388 76 E HA 0.481 4.831 4.350 0.000 0.000 0.281 76 E C -1.658 175.006 176.600 0.107 0.000 1.046 76 E CA -0.984 55.438 56.400 0.036 0.000 0.825 76 E CB 0.582 30.295 29.700 0.022 0.000 1.243 76 E HN 0.232 nan 8.360 nan 0.000 0.438 77 I N 2.317 122.958 120.570 0.117 0.000 2.312 77 I HA 0.285 4.455 4.170 0.000 0.000 0.290 77 I C 0.277 176.423 176.117 0.049 0.000 1.008 77 I CA -1.069 60.328 61.300 0.162 0.000 1.226 77 I CB 0.893 38.998 38.000 0.175 0.000 1.371 77 I HN 0.295 nan 8.210 nan 0.000 0.468 78 K N 6.904 127.307 120.400 0.005 0.000 2.276 78 K HA 0.154 4.474 4.320 0.000 0.000 0.259 78 K C -1.574 175.007 176.600 -0.031 0.000 1.001 78 K CA -1.308 54.967 56.287 -0.020 0.000 0.927 78 K CB 0.626 33.104 32.500 -0.036 0.000 0.969 78 K HN 0.200 nan 8.250 nan 0.000 0.490 79 P HA -0.170 nan 4.420 nan 0.000 0.219 79 P C 0.455 177.739 177.300 -0.027 0.000 1.146 79 P CA 1.324 64.412 63.100 -0.019 0.000 0.808 79 P CB 0.108 31.800 31.700 -0.013 0.000 0.779 80 D N -1.653 118.723 120.400 -0.039 0.000 2.363 80 D HA 0.045 4.685 4.640 0.000 0.000 0.226 80 D C 1.431 177.692 176.300 -0.065 0.000 1.020 80 D CA 0.675 54.650 54.000 -0.043 0.000 0.892 80 D CB -1.026 39.748 40.800 -0.044 0.000 0.900 80 D HN 0.223 nan 8.370 nan 0.000 0.531 81 G N -0.070 108.672 108.800 -0.097 0.000 2.176 81 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 81 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 81 G C 0.571 175.221 174.900 -0.417 0.000 0.979 81 G CA 0.694 45.705 45.100 -0.149 0.000 0.641 81 G HN 0.813 nan 8.290 nan 0.000 0.530 82 T N -1.032 113.286 114.554 -0.393 0.000 2.816 82 T HA 0.695 5.045 4.350 0.000 0.000 0.282 82 T C 0.072 174.393 174.700 -0.632 0.000 0.993 82 T CA -0.301 61.453 62.100 -0.576 0.000 0.994 82 T CB 1.327 70.056 68.868 -0.231 0.000 1.025 82 T HN 0.506 nan 8.240 nan 0.000 0.529 83 F N -0.383 119.613 119.950 0.077 0.000 2.538 83 F HA 0.713 5.240 4.527 0.000 0.000 0.325 83 F C 0.615 176.411 175.800 -0.006 0.000 1.066 83 F CA -1.419 56.592 58.000 0.019 0.000 0.946 83 F CB 1.405 40.404 39.000 -0.003 0.000 1.199 83 F HN 0.271 nan 8.300 nan 0.000 0.473 84 R N 1.025 121.592 120.500 0.112 0.000 2.732 84 R HA 0.822 5.162 4.340 0.000 0.000 0.278 84 R C -0.826 175.384 176.300 -0.150 0.000 0.976 84 R CA -0.914 55.177 56.100 -0.014 0.000 0.963 84 R CB 1.977 32.275 30.300 -0.003 0.000 1.150 84 R HN 0.640 nan 8.270 nan 0.000 0.478 85 V N -1.788 117.948 119.914 -0.297 0.000 3.141 85 V HA 0.732 4.852 4.120 0.000 0.000 0.312 85 V C -0.665 175.321 176.094 -0.179 0.000 1.157 85 V CA -0.878 61.194 62.300 -0.381 0.000 1.041 85 V CB 2.395 33.681 31.823 -0.896 0.000 1.071 85 V HN 0.341 nan 8.190 nan 0.000 0.441 86 V N 2.005 121.859 119.914 -0.100 0.000 2.715 86 V HA 0.560 4.680 4.120 0.000 0.000 0.310 86 V C 0.008 176.142 176.094 0.067 0.000 1.054 86 V CA -0.349 61.948 62.300 -0.005 0.000 0.928 86 V CB 1.983 33.800 31.823 -0.009 0.000 1.007 86 V HN 1.242 nan 8.190 nan 0.000 0.437 87 E N 5.225 125.492 120.200 0.111 0.000 2.366 87 E HA 0.475 4.825 4.350 0.000 0.000 0.266 87 E C -0.920 175.680 176.600 -0.001 0.000 1.051 87 E CA -0.374 56.062 56.400 0.060 0.000 0.884 87 E CB 1.351 31.152 29.700 0.168 0.000 1.006 87 E HN 0.537 nan 8.360 nan 0.000 0.417 88 I N 2.539 123.068 120.570 -0.070 0.000 2.464 88 I HA 0.437 4.607 4.170 0.000 0.000 0.277 88 I C 0.096 176.196 176.117 -0.029 0.000 1.040 88 I CA -0.121 61.165 61.300 -0.024 0.000 1.153 88 I CB 0.964 38.950 38.000 -0.024 0.000 1.274 88 I HN 0.913 nan 8.210 nan 0.000 0.469 89 G N 3.621 112.403 108.800 -0.029 0.000 2.699 89 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 89 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 89 G C -0.080 174.794 174.900 -0.043 0.000 1.301 89 G CA -0.581 44.458 45.100 -0.101 0.000 0.816 89 G HN 0.876 nan 8.290 nan 0.000 0.595 90 G N -0.580 108.209 108.800 -0.018 0.000 2.358 90 G HA2 0.477 4.437 3.960 0.000 0.000 0.273 90 G HA3 0.477 4.437 3.960 0.000 0.000 0.273 90 G C -0.276 174.670 174.900 0.077 0.000 1.215 90 G CA -0.138 45.029 45.100 0.113 0.000 0.910 90 G HN 0.712 nan 8.290 nan 0.000 0.467 91 W N 1.347 122.708 121.300 0.102 0.000 2.573 91 W HA 0.337 4.997 4.660 -0.000 0.000 0.326 91 W C 0.236 176.872 176.519 0.194 0.000 1.049 91 W CA -0.977 56.470 57.345 0.169 0.000 1.220 91 W CB 1.450 31.032 29.460 0.205 0.000 1.373 91 W HN 0.502 nan 8.180 nan 0.000 0.507 92 N N 3.971 122.920 118.700 0.416 0.000 2.420 92 N HA 0.150 4.890 4.740 0.000 0.000 0.262 92 N C -1.665 174.053 175.510 0.346 0.000 1.144 92 N CA -1.662 51.572 53.050 0.307 0.000 0.952 92 N CB 1.270 39.894 38.487 0.227 0.000 1.081 92 N HN 0.045 nan 8.380 nan 0.000 0.480 93 P HA -0.103 nan 4.420 nan 0.000 0.223 93 P C 1.146 178.566 177.300 0.200 0.000 1.144 93 P CA 0.915 64.160 63.100 0.242 0.000 0.783 93 P CB 0.148 31.951 31.700 0.172 0.000 0.771 94 M N -1.156 118.555 119.600 0.184 0.000 2.557 94 M HA -0.028 4.452 4.480 0.000 0.000 0.259 94 M C 1.591 177.989 176.300 0.162 0.000 1.086 94 M CA 1.114 56.500 55.300 0.142 0.000 1.096 94 M CB -1.077 31.590 32.600 0.112 0.000 1.424 94 M HN -0.023 nan 8.290 nan 0.000 0.488 95 V N -4.694 115.371 119.914 0.252 0.000 3.661 95 V HA 0.119 4.239 4.120 0.000 0.000 0.271 95 V C 1.844 178.130 176.094 0.321 0.000 1.315 95 V CA 0.173 62.649 62.300 0.294 0.000 1.072 95 V CB -0.500 31.566 31.823 0.404 0.000 0.830 95 V HN 0.064 nan 8.190 nan 0.000 0.443 96 V N 0.759 120.850 119.914 0.295 0.000 2.548 96 V HA -0.019 4.102 4.120 0.000 0.000 0.249 96 V C 1.544 177.656 176.094 0.031 0.000 1.055 96 V CA 1.569 63.991 62.300 0.202 0.000 1.065 96 V CB -0.415 31.500 31.823 0.152 0.000 0.681 96 V HN 0.537 nan 8.190 nan 0.000 0.462 97 S N 0.048 115.751 115.700 0.006 0.000 2.564 97 S HA 0.250 4.720 4.470 0.000 0.000 0.278 97 S C 0.768 175.305 174.600 -0.105 0.000 1.333 97 S CA -0.020 58.135 58.200 -0.075 0.000 1.048 97 S CB 0.820 63.995 63.200 -0.041 0.000 0.900 97 S HN 0.590 nan 8.310 nan 0.000 0.505 98 S N 2.001 117.608 115.700 -0.156 0.000 3.608 98 S HA -0.112 4.358 4.470 0.000 0.000 0.382 98 S C -0.376 174.095 174.600 -0.215 0.000 0.945 98 S CA 0.543 58.646 58.200 -0.161 0.000 1.256 98 S CB -0.951 62.179 63.200 -0.116 0.000 0.913 98 S HN 0.641 nan 8.310 nan 0.000 0.518 99 Q N 0.372 120.003 119.800 -0.281 0.000 2.413 99 Q HA 0.478 4.818 4.340 0.000 0.000 0.276 99 Q C 0.132 175.798 176.000 -0.556 0.000 1.099 99 Q CA -0.786 54.697 55.803 -0.534 0.000 0.814 99 Q CB 1.481 29.760 28.738 -0.764 0.000 1.379 99 Q HN 0.357 nan 8.270 nan 0.000 0.436 100 R N 0.901 121.032 120.500 -0.615 0.000 2.404 100 R HA 0.636 4.976 4.340 0.000 0.000 0.291 100 R C -0.889 175.109 176.300 -0.503 0.000 1.025 100 R CA -0.054 55.831 56.100 -0.358 0.000 0.991 100 R CB 0.637 30.836 30.300 -0.167 0.000 1.053 100 R HN 0.395 nan 8.270 nan 0.000 0.479 101 F N 0.446 120.487 119.950 0.152 0.000 2.626 101 F HA 0.388 4.915 4.527 0.000 0.000 0.311 101 F C -0.195 175.690 175.800 0.141 0.000 1.088 101 F CA -0.935 57.186 58.000 0.202 0.000 0.949 101 F CB 1.625 40.774 39.000 0.248 0.000 1.322 101 F HN 0.114 nan 8.300 nan 0.000 0.461 102 K N 2.055 122.658 120.400 0.338 0.000 2.265 102 K HA 0.514 4.834 4.320 0.000 0.000 0.267 102 K C -1.096 175.616 176.600 0.187 0.000 0.994 102 K CA -0.583 55.833 56.287 0.215 0.000 0.860 102 K CB 1.926 34.519 32.500 0.156 0.000 1.099 102 K HN 0.529 nan 8.250 nan 0.000 0.448 103 L N 4.397 125.700 121.223 0.134 0.000 2.305 103 L HA 0.279 4.619 4.340 0.000 0.000 0.281 103 L C -1.263 175.629 176.870 0.035 0.000 1.085 103 L CA -0.785 54.078 54.840 0.038 0.000 0.813 103 L CB 0.449 42.484 42.059 -0.041 0.000 1.157 103 L HN 0.430 nan 8.230 nan 0.000 0.436 104 L N 5.136 126.354 121.223 -0.008 0.000 2.298 104 L HA 0.431 4.771 4.340 0.000 0.000 0.284 104 L C 0.317 177.177 176.870 -0.015 0.000 1.013 104 L CA 0.165 55.010 54.840 0.008 0.000 0.824 104 L CB 1.386 43.443 42.059 -0.004 0.000 1.221 104 L HN 0.566 nan 8.230 nan 0.000 0.418 105 T N 2.524 117.104 114.554 0.043 0.000 2.904 105 T HA 0.183 4.533 4.350 0.000 0.000 0.290 105 T C 1.418 176.149 174.700 0.051 0.000 1.018 105 T CA -0.262 61.865 62.100 0.046 0.000 1.075 105 T CB 1.110 70.050 68.868 0.120 0.000 0.986 105 T HN 0.588 nan 8.240 nan 0.000 0.523 106 R N 1.311 121.832 120.500 0.035 0.000 2.091 106 R HA -0.144 4.196 4.340 0.000 0.000 0.238 106 R C 1.710 178.047 176.300 0.063 0.000 1.136 106 R CA 2.276 58.402 56.100 0.045 0.000 0.959 106 R CB -0.168 30.152 30.300 0.035 0.000 0.856 106 R HN 0.768 nan 8.270 nan 0.000 0.437 107 D N -2.122 118.330 120.400 0.087 0.000 2.347 107 D HA 0.016 4.656 4.640 0.000 0.000 0.215 107 D C 1.122 177.473 176.300 0.086 0.000 0.976 107 D CA 1.214 55.271 54.000 0.095 0.000 0.884 107 D CB 0.439 41.315 40.800 0.126 0.000 0.915 107 D HN 0.417 nan 8.370 nan 0.000 0.526 108 G N -1.115 107.745 108.800 0.100 0.000 2.380 108 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 108 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 108 G C 0.079 175.024 174.900 0.075 0.000 1.001 108 G CA -0.158 44.978 45.100 0.061 0.000 0.668 108 G HN 0.465 nan 8.290 nan 0.000 0.483 109 H N 1.871 120.984 119.070 0.071 0.000 3.115 109 H HA 0.143 4.699 4.556 0.000 0.000 0.324 109 H C -0.044 175.336 175.328 0.088 0.000 1.007 109 H CA 1.105 57.215 56.048 0.103 0.000 1.385 109 H CB 0.488 30.341 29.762 0.152 0.000 1.351 109 H HN 0.465 nan 8.280 nan 0.000 0.592 110 E N 3.477 123.799 120.200 0.203 0.000 2.101 110 E HA 0.197 4.547 4.350 0.000 0.000 0.260 110 E C -0.212 176.488 176.600 0.166 0.000 0.897 110 E CA -0.668 55.823 56.400 0.151 0.000 0.744 110 E CB 1.125 30.888 29.700 0.107 0.000 1.140 110 E HN 0.376 nan 8.360 nan 0.000 0.419 111 I N 0.848 121.515 120.570 0.161 0.000 2.377 111 I HA 0.447 4.617 4.170 0.000 0.000 0.293 111 I C -2.782 173.412 176.117 0.127 0.000 0.987 111 I CA -2.724 58.666 61.300 0.150 0.000 1.185 111 I CB 1.160 39.278 38.000 0.196 0.000 1.341 111 I HN 0.100 nan 8.210 nan 0.000 0.455 112 P HA 0.196 nan 4.420 nan 0.000 0.267 112 P C -1.125 176.243 177.300 0.112 0.000 1.209 112 P CA 0.063 63.212 63.100 0.082 0.000 0.763 112 P CB 0.748 32.459 31.700 0.017 0.000 0.816 113 V N 5.269 125.299 119.914 0.193 0.000 2.686 113 V HA 0.487 4.607 4.120 0.000 0.000 0.306 113 V C 0.212 176.473 176.094 0.279 0.000 1.065 113 V CA -0.646 61.812 62.300 0.263 0.000 0.894 113 V CB 1.881 33.917 31.823 0.356 0.000 1.004 113 V HN 0.380 nan 8.190 nan 0.000 0.424 114 I N 1.504 122.162 120.570 0.148 0.000 2.693 114 I HA 0.869 5.039 4.170 0.000 0.000 0.303 114 I C 0.234 176.241 176.117 -0.184 0.000 1.025 114 I CA -0.566 60.759 61.300 0.041 0.000 1.086 114 I CB 2.401 40.366 38.000 -0.057 0.000 1.268 114 I HN 0.587 nan 8.210 nan 0.000 0.440 115 S N 2.433 117.913 115.700 -0.367 0.000 2.586 115 S HA 0.711 5.181 4.470 0.000 0.000 0.274 115 S C 0.297 174.687 174.600 -0.349 0.000 1.281 115 S CA -0.452 57.315 58.200 -0.722 0.000 1.035 115 S CB 1.254 63.933 63.200 -0.868 0.000 0.962 115 S HN 1.047 nan 8.310 nan 0.000 0.512 133 A N 1.779 124.631 122.820 0.054 0.000 2.301 133 A HA 0.614 4.934 4.320 0.000 0.000 0.312 133 A C 1.389 179.015 177.584 0.069 0.000 1.182 133 A CA -0.848 51.227 52.037 0.064 0.000 0.826 133 A CB 0.592 19.623 19.000 0.052 0.000 1.134 133 A HN 0.472 nan 8.150 nan 0.000 0.501 134 I N 1.843 122.467 120.570 0.090 0.000 2.194 134 I HA -0.334 3.836 4.170 0.000 0.000 0.246 134 I C 2.706 178.851 176.117 0.047 0.000 1.093 134 I CA 1.874 63.229 61.300 0.092 0.000 1.355 134 I CB -0.142 37.950 38.000 0.153 0.000 1.046 134 I HN 0.763 nan 8.210 nan 0.000 0.413 135 A N -0.143 122.701 122.820 0.039 0.000 2.070 135 A HA -0.195 4.125 4.320 0.000 0.000 0.220 135 A C 1.730 179.326 177.584 0.020 0.000 1.159 135 A CA 1.732 53.778 52.037 0.015 0.000 0.656 135 A CB -0.375 18.636 19.000 0.018 0.000 0.800 135 A HN 0.386 nan 8.150 nan 0.000 0.453 136 D N -0.678 119.742 120.400 0.033 0.000 2.354 136 D HA 0.164 4.804 4.640 0.000 0.000 0.209 136 D C 0.383 176.709 176.300 0.042 0.000 1.015 136 D CA 0.050 54.069 54.000 0.032 0.000 0.867 136 D CB 0.087 40.903 40.800 0.027 0.000 0.933 136 D HN 0.424 nan 8.370 nan 0.000 0.520 137 I N 1.626 122.234 120.570 0.065 0.000 2.556 137 I HA -0.047 4.123 4.170 0.000 0.000 0.284 137 I C 0.338 176.543 176.117 0.147 0.000 1.114 137 I CA -0.228 61.118 61.300 0.078 0.000 1.418 137 I CB 1.236 39.287 38.000 0.086 0.000 1.394 137 I HN -0.347 nan 8.210 nan 0.000 0.552 138 V N 7.661 127.611 119.914 0.060 0.000 2.488 138 V HA 0.119 4.239 4.120 0.000 0.000 0.277 138 V C -0.120 176.021 176.094 0.078 0.000 1.046 138 V CA 0.017 62.361 62.300 0.074 0.000 0.986 138 V CB 0.354 32.172 31.823 -0.009 0.000 0.989 138 V HN 0.304 nan 8.190 nan 0.000 0.475 139 F N 3.075 122.996 119.950 -0.049 0.000 2.436 139 F HA 0.531 5.058 4.527 0.000 0.000 0.340 139 F C 0.215 176.042 175.800 0.046 0.000 1.113 139 F CA -0.836 57.174 58.000 0.017 0.000 1.022 139 F CB 1.571 40.594 39.000 0.038 0.000 1.128 139 F HN 0.398 nan 8.300 nan 0.000 0.466 140 D N 1.412 121.909 120.400 0.162 0.000 2.629 140 D HA 0.386 5.027 4.640 0.000 0.000 0.250 140 D C 0.425 176.787 176.300 0.104 0.000 1.126 140 D CA -0.279 53.733 54.000 0.019 0.000 0.852 140 D CB 2.062 42.827 40.800 -0.059 0.000 1.335 140 D HN 0.698 nan 8.370 nan 0.000 0.518 141 G N 1.169 110.019 108.800 0.083 0.000 3.277 141 G HA2 0.386 4.346 3.960 0.000 0.000 0.243 141 G HA3 0.386 4.346 3.960 0.000 0.000 0.243 141 G C 0.925 175.429 174.900 -0.660 0.000 1.107 141 G CA 0.090 45.179 45.100 -0.018 0.000 0.771 141 G HN 0.856 nan 8.290 nan 0.000 0.544 142 G N -0.142 108.410 108.800 -0.413 0.000 2.246 142 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 142 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 142 G C 0.013 174.603 174.900 -0.516 0.000 1.055 142 G CA -0.039 44.813 45.100 -0.413 0.000 0.851 142 G HN 0.352 nan 8.290 nan 0.000 0.500 143 F N -1.106 118.776 119.950 -0.113 0.000 2.450 143 F HA 0.669 5.196 4.527 0.000 0.000 0.328 143 F C 1.492 177.250 175.800 -0.070 0.000 1.068 143 F CA -0.408 57.540 58.000 -0.087 0.000 1.007 143 F CB 1.336 40.287 39.000 -0.082 0.000 1.251 143 F HN 0.067 nan 8.300 nan 0.000 0.492 144 A N 0.017 122.949 122.820 0.187 0.000 1.903 144 A HA 0.125 4.445 4.320 0.000 0.000 0.213 144 A C -0.143 177.476 177.584 0.059 0.000 1.185 144 A CA 1.482 53.571 52.037 0.088 0.000 0.628 144 A CB -0.525 18.526 19.000 0.085 0.000 0.830 144 A HN 0.805 nan 8.150 nan 0.000 0.446 145 D N -3.787 116.653 120.400 0.067 0.000 2.692 145 D HA 0.231 4.871 4.640 0.000 0.000 0.303 145 D C 0.281 176.577 176.300 -0.007 0.000 1.278 145 D CA -0.335 53.676 54.000 0.019 0.000 0.852 145 D CB 0.649 41.458 40.800 0.015 0.000 1.375 145 D HN -0.085 nan 8.370 nan 0.000 0.453 146 K N -0.112 120.274 120.400 -0.023 0.000 2.044 146 K HA -0.196 4.124 4.320 0.000 0.000 0.210 146 K C 1.898 178.476 176.600 -0.037 0.000 1.049 146 K CA 2.195 58.463 56.287 -0.032 0.000 0.927 146 K CB -0.614 31.876 32.500 -0.016 0.000 0.713 146 K HN 0.445 nan 8.250 nan 0.000 0.443 147 A N 1.019 123.827 122.820 -0.019 0.000 1.883 147 A HA -0.265 4.055 4.320 0.000 0.000 0.217 147 A C 2.118 179.689 177.584 -0.021 0.000 1.186 147 A CA 2.020 54.048 52.037 -0.016 0.000 0.624 147 A CB -0.710 18.289 19.000 -0.002 0.000 0.822 147 A HN 0.623 nan 8.150 nan 0.000 0.444 148 E N -0.381 119.821 120.200 0.003 0.000 2.072 148 E HA -0.107 4.243 4.350 0.000 0.000 0.191 148 E C 2.206 178.744 176.600 -0.103 0.000 0.985 148 E CA 0.909 57.346 56.400 0.063 0.000 0.801 148 E CB -0.244 29.576 29.700 0.200 0.000 0.750 148 E HN 0.548 nan 8.360 nan 0.000 0.452 149 A N 1.231 123.806 122.820 -0.409 0.000 1.908 149 A HA -0.246 4.074 4.320 0.000 0.000 0.218 149 A C 1.898 179.312 177.584 -0.284 0.000 1.181 149 A CA 1.790 53.374 52.037 -0.755 0.000 0.627 149 A CB -0.518 18.238 19.000 -0.406 0.000 0.818 149 A HN 0.323 nan 8.150 nan 0.000 0.445 150 E N 0.119 120.240 120.200 -0.132 0.000 2.150 150 E HA -0.122 4.228 4.350 0.000 0.000 0.193 150 E C 2.167 178.719 176.600 -0.080 0.000 0.985 150 E CA 1.203 57.557 56.400 -0.077 0.000 0.814 150 E CB -0.189 29.483 29.700 -0.047 0.000 0.752 150 E HN 0.785 nan 8.360 nan 0.000 0.466 151 S N 0.033 115.687 115.700 -0.077 0.000 2.547 151 S HA -0.070 4.401 4.470 0.000 0.000 0.235 151 S C 1.128 175.554 174.600 -0.290 0.000 0.980 151 S CA 0.471 58.588 58.200 -0.138 0.000 0.941 151 S CB -0.220 62.907 63.200 -0.122 0.000 0.763 151 S HN 0.128 nan 8.310 nan 0.000 0.532 152 F N 1.707 121.509 119.950 -0.247 0.000 2.639 152 F HA 0.458 4.985 4.527 0.000 0.000 0.300 152 F C 1.750 177.247 175.800 -0.506 0.000 1.109 152 F CA -0.086 57.677 58.000 -0.396 0.000 1.335 152 F CB 0.306 39.140 39.000 -0.277 0.000 1.014 152 F HN 0.353 nan 8.300 nan 0.000 0.537 153 G N 0.963 109.664 108.800 -0.165 0.000 2.143 153 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 153 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 153 G C 0.256 175.120 174.900 -0.060 0.000 0.981 153 G CA -0.210 44.838 45.100 -0.087 0.000 0.665 153 G HN 0.304 nan 8.290 nan 0.000 0.528 154 I N 1.398 121.919 120.570 -0.080 0.000 2.396 154 I HA 0.460 4.630 4.170 0.000 0.000 0.289 154 I C 0.635 176.706 176.117 -0.078 0.000 1.056 154 I CA -0.383 60.857 61.300 -0.100 0.000 1.365 154 I CB 0.661 38.577 38.000 -0.139 0.000 1.407 154 I HN -0.039 nan 8.210 nan 0.000 0.509 155 R N 6.289 126.738 120.500 -0.084 0.000 2.795 155 R HA 0.520 4.860 4.340 0.000 0.000 0.275 155 R C -2.701 173.553 176.300 -0.075 0.000 0.981 155 R CA -2.626 53.440 56.100 -0.057 0.000 0.917 155 R CB 1.197 31.476 30.300 -0.036 0.000 1.202 155 R HN 0.156 nan 8.270 nan 0.000 0.469 156 P HA 0.101 nan 4.420 nan 0.000 0.265 156 P C 0.637 177.905 177.300 -0.053 0.000 1.193 156 P CA 0.873 63.942 63.100 -0.052 0.000 0.765 156 P CB 0.470 32.156 31.700 -0.024 0.000 0.823 157 G N 1.823 110.581 108.800 -0.070 0.000 2.218 157 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 157 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 157 G C -0.208 174.633 174.900 -0.099 0.000 0.994 157 G CA -0.460 44.609 45.100 -0.051 0.000 0.637 157 G HN 0.495 nan 8.290 nan 0.000 0.505 158 D N 1.872 122.188 120.400 -0.140 0.000 2.417 158 D HA 0.445 5.085 4.640 0.000 0.000 0.250 158 D C 1.092 177.259 176.300 -0.220 0.000 1.166 158 D CA 1.089 54.979 54.000 -0.184 0.000 0.881 158 D CB 1.285 41.968 40.800 -0.196 0.000 1.164 158 D HN 0.340 nan 8.370 nan 0.000 0.467 159 T N 1.393 115.781 114.554 -0.276 0.000 2.918 159 T HA 0.359 4.709 4.350 0.000 0.000 0.302 159 T C 0.162 174.783 174.700 -0.133 0.000 1.045 159 T CA -0.371 61.581 62.100 -0.246 0.000 1.114 159 T CB 0.174 68.817 68.868 -0.376 0.000 0.965 159 T HN 0.273 nan 8.240 nan 0.000 0.540 160 I N 4.402 124.931 120.570 -0.068 0.000 2.468 160 I HA 0.333 4.503 4.170 0.000 0.000 0.284 160 I C -0.806 175.410 176.117 0.165 0.000 1.038 160 I CA -1.052 60.252 61.300 0.007 0.000 1.083 160 I CB 2.030 39.956 38.000 -0.123 0.000 1.223 160 I HN 0.437 nan 8.210 nan 0.000 0.443 161 V N 7.301 127.377 119.914 0.269 0.000 2.435 161 V HA 0.395 4.515 4.120 0.000 0.000 0.290 161 V C -2.276 174.140 176.094 0.537 0.000 1.030 161 V CA -2.295 60.205 62.300 0.334 0.000 0.881 161 V CB 1.330 33.270 31.823 0.195 0.000 0.983 161 V HN 0.489 nan 8.190 nan 0.000 0.445 162 P HA 0.030 nan 4.420 nan 0.000 0.262 162 P C -0.692 176.694 177.300 0.142 0.000 1.182 162 P CA 0.278 63.507 63.100 0.215 0.000 0.761 162 P CB 0.315 31.904 31.700 -0.184 0.000 0.795 163 D N 2.007 122.486 120.400 0.131 0.000 2.485 163 D HA 0.332 4.972 4.640 0.000 0.000 0.221 163 D C -0.957 175.424 176.300 0.136 0.000 1.112 163 D CA -0.071 54.000 54.000 0.119 0.000 0.911 163 D CB -0.082 40.770 40.800 0.086 0.000 1.019 163 D HN 0.032 nan 8.370 nan 0.000 0.516 164 S N 2.077 117.855 115.700 0.129 0.000 2.572 164 S HA 0.556 5.026 4.470 0.000 0.000 0.274 164 S C -0.621 174.039 174.600 0.100 0.000 1.150 164 S CA -0.702 57.578 58.200 0.134 0.000 0.944 164 S CB 0.841 64.154 63.200 0.189 0.000 1.071 164 S HN 0.366 nan 8.310 nan 0.000 0.479 165 S N 3.509 119.259 115.700 0.085 0.000 2.672 165 S HA 0.851 5.321 4.470 0.000 0.000 0.276 165 S C 0.117 174.771 174.600 0.091 0.000 1.207 165 S CA -0.525 57.719 58.200 0.073 0.000 1.002 165 S CB 1.339 64.576 63.200 0.062 0.000 0.998 165 S HN 1.249 nan 8.310 nan 0.000 0.542 166 A N 1.629 124.499 122.820 0.084 0.000 2.290 166 A HA 0.737 5.057 4.320 0.000 0.000 0.310 166 A C 0.023 177.772 177.584 0.275 0.000 1.202 166 A CA -0.988 51.125 52.037 0.127 0.000 0.837 166 A CB -0.403 18.617 19.000 0.033 0.000 1.139 166 A HN 1.195 nan 8.150 nan 0.000 0.509 167 I N -0.534 120.194 120.570 0.264 0.000 3.074 167 I HA 0.649 4.819 4.170 0.000 0.000 0.310 167 I C -1.242 174.823 176.117 -0.086 0.000 1.153 167 I CA -1.280 60.126 61.300 0.177 0.000 0.993 167 I CB 1.353 39.382 38.000 0.048 0.000 1.237 167 I HN 0.325 nan 8.210 nan 0.000 0.443 168 L N 2.592 123.560 121.223 -0.424 0.000 2.395 168 L HA 0.451 4.791 4.340 0.000 0.000 0.269 168 L C 0.864 177.575 176.870 -0.265 0.000 1.133 168 L CA 0.321 54.874 54.840 -0.477 0.000 0.812 168 L CB 1.198 42.881 42.059 -0.626 0.000 1.125 168 L HN 0.973 nan 8.230 nan 0.000 0.452 169 T N -0.539 113.875 114.554 -0.233 0.000 2.788 169 T HA 0.401 4.751 4.350 0.000 0.000 0.287 169 T C 1.342 175.955 174.700 -0.146 0.000 1.007 169 T CA -0.118 61.885 62.100 -0.161 0.000 1.005 169 T CB 0.544 69.326 68.868 -0.144 0.000 1.012 169 T HN 0.610 nan 8.240 nan 0.000 0.530 170 A N 1.754 124.511 122.820 -0.106 0.000 1.948 170 A HA -0.173 4.147 4.320 0.000 0.000 0.220 170 A C 2.084 179.613 177.584 -0.091 0.000 1.177 170 A CA 2.025 54.008 52.037 -0.090 0.000 0.636 170 A CB -1.239 17.721 19.000 -0.066 0.000 0.815 170 A HN 0.981 nan 8.150 nan 0.000 0.449 171 N N -1.190 117.455 118.700 -0.091 0.000 2.412 171 N HA -0.003 4.737 4.740 0.000 0.000 0.184 171 N C 0.190 175.640 175.510 -0.100 0.000 1.101 171 N CA 0.911 53.911 53.050 -0.083 0.000 0.881 171 N CB -0.352 38.094 38.487 -0.068 0.000 0.969 171 N HN 0.622 nan 8.380 nan 0.000 0.459 172 E N -1.406 118.712 120.200 -0.136 0.000 3.496 172 E HA -0.223 4.127 4.350 0.000 0.000 0.300 172 E C 0.056 176.568 176.600 -0.148 0.000 0.877 172 E CA 0.821 57.119 56.400 -0.170 0.000 1.050 172 E CB -0.957 28.651 29.700 -0.153 0.000 1.532 172 E HN 0.479 nan 8.360 nan 0.000 0.447 173 K N 0.058 120.383 120.400 -0.125 0.000 2.354 173 K HA 0.163 4.483 4.320 0.000 0.000 0.194 173 K C 0.570 177.094 176.600 -0.126 0.000 1.038 173 K CA 0.253 56.481 56.287 -0.097 0.000 1.052 173 K CB 0.393 32.853 32.500 -0.066 0.000 0.861 173 K HN 0.121 nan 8.250 nan 0.000 0.535 174 N N 0.658 119.251 118.700 -0.179 0.000 2.381 174 N HA 0.476 5.216 4.740 0.000 0.000 0.294 174 N C -0.625 174.667 175.510 -0.362 0.000 1.216 174 N CA -0.564 52.332 53.050 -0.256 0.000 0.803 174 N CB 2.095 40.454 38.487 -0.212 0.000 1.372 174 N HN -0.149 nan 8.380 nan 0.000 0.500 175 I N 0.861 121.067 120.570 -0.606 0.000 2.730 175 I HA 0.466 4.636 4.170 0.000 0.000 0.298 175 I C -0.632 175.066 176.117 -0.697 0.000 1.089 175 I CA -0.716 60.191 61.300 -0.655 0.000 1.041 175 I CB 2.362 39.900 38.000 -0.770 0.000 1.235 175 I HN 0.242 nan 8.210 nan 0.000 0.423 176 I N 4.363 124.745 120.570 -0.314 0.000 2.389 176 I HA 0.482 4.652 4.170 0.000 0.000 0.288 176 I C -0.156 175.975 176.117 0.024 0.000 0.999 176 I CA 0.054 61.284 61.300 -0.118 0.000 1.129 176 I CB 1.713 39.695 38.000 -0.030 0.000 1.288 176 I HN 0.697 nan 8.210 nan 0.000 0.444 177 S N 5.712 121.507 115.700 0.159 0.000 2.672 177 S HA 0.540 5.010 4.470 0.000 0.000 0.271 177 S C -1.129 173.622 174.600 0.252 0.000 1.171 177 S CA -1.040 57.289 58.200 0.214 0.000 0.817 177 S CB 1.844 65.195 63.200 0.252 0.000 1.150 177 S HN 0.601 nan 8.310 nan 0.000 0.478 178 K N -0.110 120.410 120.400 0.202 0.000 2.109 178 K HA 0.667 4.987 4.320 0.000 0.000 0.243 178 K C 0.682 177.391 176.600 0.182 0.000 1.006 178 K CA 0.045 56.433 56.287 0.169 0.000 0.917 178 K CB 0.813 33.373 32.500 0.100 0.000 1.081 178 K HN 2.125 nan 8.250 nan 0.000 0.468 179 A N 0.750 123.650 122.820 0.133 0.000 2.826 179 A HA -0.158 4.162 4.320 0.000 0.000 0.274 179 A C 0.868 178.536 177.584 0.140 0.000 1.443 179 A CA 1.197 53.293 52.037 0.099 0.000 0.833 179 A CB -2.602 16.432 19.000 0.057 0.000 1.023 179 A HN 1.044 nan 8.150 nan 0.000 0.600 180 W N 0.318 121.564 121.300 -0.090 0.000 2.374 180 W HA -0.075 4.585 4.660 0.000 0.000 0.288 180 W C 0.588 177.018 176.519 -0.148 0.000 1.218 180 W CA 1.282 58.473 57.345 -0.256 0.000 1.245 180 W CB 0.076 29.092 29.460 -0.740 0.000 1.126 180 W HN 0.694 nan 8.180 nan 0.000 0.545 181 D N 0.880 121.249 120.400 -0.052 0.000 2.411 181 D HA 0.000 4.640 4.640 0.000 0.000 0.225 181 D C -0.592 175.684 176.300 -0.041 0.000 1.156 181 D CA 0.260 54.215 54.000 -0.074 0.000 0.874 181 D CB -0.418 40.410 40.800 0.046 0.000 1.034 181 D HN 0.046 nan 8.370 nan 0.000 0.502 182 N N 3.760 122.329 118.700 -0.218 0.000 2.642 182 N HA 0.070 4.810 4.740 0.000 0.000 0.308 182 N C 0.579 175.843 175.510 -0.409 0.000 1.914 182 N CA -0.488 52.319 53.050 -0.405 0.000 0.893 182 N CB 0.146 38.156 38.487 -0.795 0.000 1.322 182 N HN 0.160 nan 8.380 nan 0.000 0.490 183 R N 0.073 120.391 120.500 -0.303 0.000 2.148 183 R HA -0.116 4.224 4.340 0.000 0.000 0.223 183 R C 1.566 177.615 176.300 -0.418 0.000 1.088 183 R CA 0.521 56.469 56.100 -0.254 0.000 0.985 183 R CB -1.005 29.253 30.300 -0.069 0.000 0.880 183 R HN 0.557 nan 8.270 nan 0.000 0.451 184 Y N 1.202 120.841 120.300 -1.102 0.000 2.030 184 Y HA -0.313 4.237 4.550 0.000 0.000 0.272 184 Y C 2.275 177.852 175.900 -0.538 0.000 1.185 184 Y CA 2.165 59.387 58.100 -1.464 0.000 1.120 184 Y CB -0.814 36.482 38.460 -1.941 0.000 0.955 184 Y HN 0.098 nan 8.280 nan 0.000 0.495 185 G N -0.320 108.034 108.800 -0.743 0.000 2.422 185 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 185 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 185 G C 1.623 176.281 174.900 -0.402 0.000 1.146 185 G CA 1.317 46.023 45.100 -0.655 0.000 0.769 185 G HN 0.427 nan 8.290 nan 0.000 0.547 186 V N 0.832 120.566 119.914 -0.300 0.000 2.261 186 V HA -0.133 3.987 4.120 0.000 0.000 0.246 186 V C 2.718 178.783 176.094 -0.049 0.000 1.047 186 V CA 1.514 63.723 62.300 -0.152 0.000 1.015 186 V CB -0.519 31.218 31.823 -0.144 0.000 0.642 186 V HN 0.342 nan 8.190 nan 0.000 0.446 187 L N -1.087 120.116 121.223 -0.035 0.000 2.046 187 L HA -0.244 4.096 4.340 0.000 0.000 0.208 187 L C 2.473 179.425 176.870 0.138 0.000 1.077 187 L CA 2.174 57.087 54.840 0.122 0.000 0.747 187 L CB -0.236 41.930 42.059 0.177 0.000 0.896 187 L HN 0.384 nan 8.230 nan 0.000 0.432 188 M N -1.080 118.487 119.600 -0.054 0.000 2.149 188 M HA -0.211 4.269 4.480 0.000 0.000 0.261 188 M C 1.877 178.073 176.300 -0.174 0.000 1.064 188 M CA 1.689 56.831 55.300 -0.264 0.000 1.102 188 M CB -0.097 32.083 32.600 -0.701 0.000 1.369 188 M HN 0.031 nan 8.290 nan 0.000 0.408 189 V N -1.366 118.463 119.914 -0.142 0.000 2.407 189 V HA -0.188 3.932 4.120 0.000 0.000 0.245 189 V C 2.373 178.434 176.094 -0.055 0.000 1.041 189 V CA 1.808 64.048 62.300 -0.099 0.000 1.040 189 V CB -0.503 31.264 31.823 -0.093 0.000 0.671 189 V HN 0.608 nan 8.190 nan 0.000 0.455 190 S N -0.361 115.334 115.700 -0.009 0.000 2.353 190 S HA -0.241 4.229 4.470 0.000 0.000 0.222 190 S C 2.047 176.630 174.600 -0.028 0.000 1.035 190 S CA 1.830 60.031 58.200 0.001 0.000 1.025 190 S CB -0.267 62.980 63.200 0.078 0.000 0.902 190 S HN 0.617 nan 8.310 nan 0.000 0.440 191 E N 1.083 121.296 120.200 0.022 0.000 2.077 191 E HA -0.100 4.250 4.350 0.000 0.000 0.193 191 E C 2.161 178.729 176.600 -0.053 0.000 0.989 191 E CA 0.691 57.101 56.400 0.016 0.000 0.800 191 E CB -0.665 29.115 29.700 0.134 0.000 0.746 191 E HN 0.480 nan 8.360 nan 0.000 0.452 192 L N 0.553 121.736 121.223 -0.068 0.000 1.970 192 L HA -0.243 4.097 4.340 0.000 0.000 0.212 192 L C 2.406 179.217 176.870 -0.098 0.000 1.071 192 L CA 1.743 56.531 54.840 -0.086 0.000 0.751 192 L CB -0.538 41.464 42.059 -0.095 0.000 0.889 192 L HN 0.086 nan 8.230 nan 0.000 0.432 193 A N -0.667 122.092 122.820 -0.102 0.000 1.917 193 A HA -0.313 4.007 4.320 0.000 0.000 0.219 193 A C 2.162 179.596 177.584 -0.250 0.000 1.182 193 A CA 2.172 54.143 52.037 -0.111 0.000 0.633 193 A CB -0.640 18.323 19.000 -0.062 0.000 0.819 193 A HN 0.601 nan 8.150 nan 0.000 0.448 194 E N -0.622 119.353 120.200 -0.376 0.000 2.047 194 E HA -0.049 4.301 4.350 0.000 0.000 0.191 194 E C 2.147 178.555 176.600 -0.319 0.000 0.987 194 E CA 0.829 56.847 56.400 -0.637 0.000 0.799 194 E CB -0.208 29.236 29.700 -0.427 0.000 0.752 194 E HN 0.558 nan 8.360 nan 0.000 0.449 195 A N 0.248 122.966 122.820 -0.170 0.000 2.067 195 A HA -0.084 4.236 4.320 0.000 0.000 0.219 195 A C 1.763 179.305 177.584 -0.070 0.000 1.158 195 A CA 0.748 52.730 52.037 -0.091 0.000 0.661 195 A CB -0.063 18.904 19.000 -0.055 0.000 0.801 195 A HN 0.228 nan 8.150 nan 0.000 0.452 196 L N -0.758 120.418 121.223 -0.079 0.000 2.592 196 L HA 0.172 4.513 4.340 0.000 0.000 0.227 196 L C 2.283 179.136 176.870 -0.027 0.000 1.127 196 L CA 0.950 55.762 54.840 -0.047 0.000 0.884 196 L CB -0.477 41.553 42.059 -0.047 0.000 1.065 196 L HN 0.364 nan 8.230 nan 0.000 0.457 197 S N -0.149 115.535 115.700 -0.026 0.000 2.359 197 S HA -0.198 4.273 4.470 0.000 0.000 0.222 197 S C 2.100 176.721 174.600 0.035 0.000 1.038 197 S CA 1.846 60.074 58.200 0.047 0.000 1.051 197 S CB -0.343 62.944 63.200 0.145 0.000 0.944 197 S HN 0.545 nan 8.310 nan 0.000 0.433 198 G N 2.056 110.870 108.800 0.022 0.000 2.421 198 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 198 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 198 G C 0.466 175.370 174.900 0.007 0.000 1.171 198 G CA 0.314 45.423 45.100 0.015 0.000 0.775 198 G HN 0.553 nan 8.290 nan 0.000 0.543 199 Q N 0.897 120.697 119.800 0.001 0.000 2.394 199 Q HA 0.123 4.463 4.340 0.000 0.000 0.303 199 Q C -0.083 175.917 176.000 -0.000 0.000 1.117 199 Q CA 0.719 56.521 55.803 -0.001 0.000 0.966 199 Q CB 0.283 29.017 28.738 -0.007 0.000 1.275 199 Q HN 0.655 nan 8.270 nan 0.000 0.429 200 K N 1.037 121.438 120.400 0.002 0.000 2.345 200 K HA 0.673 4.993 4.320 0.000 0.000 0.255 200 K C -0.856 175.747 176.600 0.005 0.000 0.934 200 K CA -0.675 55.614 56.287 0.004 0.000 0.801 200 K CB 1.231 33.736 32.500 0.007 0.000 1.137 200 K HN 0.347 nan 8.250 nan 0.000 0.424 201 L N 1.347 122.574 121.223 0.005 0.000 2.334 201 L HA 0.439 4.779 4.340 0.000 0.000 0.272 201 L C 1.323 178.199 176.870 0.011 0.000 1.020 201 L CA -0.907 53.937 54.840 0.007 0.000 0.812 201 L CB 1.742 43.803 42.059 0.003 0.000 1.264 201 L HN 1.037 nan 8.230 nan 0.000 0.439 202 G N 0.527 109.333 108.800 0.010 0.000 2.956 202 G HA2 -0.043 3.917 3.960 0.000 0.000 0.207 202 G HA3 -0.043 3.917 3.960 0.000 0.000 0.207 202 G C 0.168 175.074 174.900 0.009 0.000 1.162 202 G CA 0.067 45.172 45.100 0.009 0.000 0.796 202 G HN 0.767 nan 8.290 nan 0.000 0.527 203 N N -1.660 117.048 118.700 0.014 0.000 2.262 203 N HA 0.400 5.140 4.740 0.000 0.000 0.295 203 N C -1.081 174.454 175.510 0.042 0.000 1.161 203 N CA -1.062 52.002 53.050 0.022 0.000 0.767 203 N CB 1.542 40.035 38.487 0.011 0.000 1.499 203 N HN -0.153 nan 8.380 nan 0.000 0.476 204 E N 1.031 121.276 120.200 0.074 0.000 1.932 204 E HA 0.217 4.567 4.350 0.000 0.000 0.275 204 E C -1.351 175.339 176.600 0.149 0.000 1.159 204 E CA -0.413 56.056 56.400 0.114 0.000 0.905 204 E CB 0.017 29.826 29.700 0.183 0.000 1.059 204 E HN 0.573 nan 8.360 nan 0.000 0.400 205 L N 5.995 127.245 121.223 0.044 0.000 2.281 205 L HA 0.321 4.661 4.340 0.000 0.000 0.285 205 L C -1.453 175.403 176.870 -0.024 0.000 1.074 205 L CA -0.225 54.644 54.840 0.049 0.000 0.817 205 L CB 0.161 42.215 42.059 -0.010 0.000 1.168 205 L HN 0.446 nan 8.230 nan 0.000 0.434 206 Y N 5.886 126.146 120.300 -0.068 0.000 2.331 206 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 206 Y C -0.271 175.648 175.900 0.032 0.000 0.992 206 Y CA -0.614 57.428 58.100 -0.097 0.000 1.121 206 Y CB 1.427 39.756 38.460 -0.218 0.000 1.184 206 Y HN 0.407 nan 8.280 nan 0.000 0.469 207 L N 3.525 124.854 121.223 0.176 0.000 2.404 207 L HA 0.815 5.155 4.340 0.000 0.000 0.272 207 L C -0.156 176.812 176.870 0.163 0.000 0.980 207 L CA 0.021 54.951 54.840 0.151 0.000 0.836 207 L CB 1.445 43.517 42.059 0.022 0.000 1.238 207 L HN 0.870 nan 8.230 nan 0.000 0.408 208 G N 1.941 110.839 108.800 0.163 0.000 2.562 208 G HA2 0.353 4.313 3.960 0.000 0.000 0.190 208 G HA3 0.353 4.313 3.960 0.000 0.000 0.190 208 G C -1.704 173.026 174.900 -0.284 0.000 1.196 208 G CA -0.165 44.793 45.100 -0.236 0.000 0.986 208 G HN 0.433 nan 8.290 nan 0.000 0.512 209 S N -0.140 115.173 115.700 -0.645 0.000 2.566 209 S HA 0.552 5.022 4.470 0.000 0.000 0.273 209 S C -1.088 173.362 174.600 -0.251 0.000 1.157 209 S CA -0.754 57.282 58.200 -0.274 0.000 0.938 209 S CB 1.133 64.224 63.200 -0.182 0.000 1.087 209 S HN 0.567 nan 8.310 nan 0.000 0.474 210 N N 1.444 120.201 118.700 0.095 0.000 2.424 210 N HA 0.276 5.017 4.740 0.000 0.000 0.257 210 N C -0.333 175.256 175.510 0.132 0.000 1.250 210 N CA -0.218 52.955 53.050 0.206 0.000 0.946 210 N CB 1.275 39.924 38.487 0.271 0.000 1.175 210 N HN 0.425 nan 8.380 nan 0.000 0.477 211 V N 0.966 120.955 119.914 0.126 0.000 2.837 211 V HA 0.109 4.229 4.120 0.000 0.000 0.310 211 V C 0.059 176.199 176.094 0.077 0.000 1.059 211 V CA -0.293 62.058 62.300 0.085 0.000 1.004 211 V CB 0.568 32.428 31.823 0.062 0.000 1.045 211 V HN 0.750 nan 8.190 nan 0.000 0.465 212 Q N 2.486 122.319 119.800 0.055 0.000 2.443 212 Q HA -0.211 4.130 4.340 0.000 0.000 0.337 212 Q C 0.882 176.878 176.000 -0.007 0.000 1.401 212 Q CA 0.974 56.791 55.803 0.023 0.000 0.943 212 Q CB -0.681 28.064 28.738 0.011 0.000 1.177 212 Q HN 0.854 nan 8.270 nan 0.000 0.394 213 E N 0.853 121.011 120.200 -0.071 0.000 2.140 213 E HA -0.107 4.243 4.350 0.000 0.000 0.191 213 E C 1.056 177.536 176.600 -0.201 0.000 0.973 213 E CA 0.607 56.878 56.400 -0.215 0.000 0.829 213 E CB 0.418 29.753 29.700 -0.607 0.000 0.781 213 E HN 0.424 nan 8.360 nan 0.000 0.466 214 E N 0.577 120.678 120.200 -0.165 0.000 2.265 214 E HA -0.098 4.252 4.350 0.000 0.000 0.196 214 E C 1.915 178.486 176.600 -0.048 0.000 0.996 214 E CA 1.101 57.442 56.400 -0.099 0.000 0.832 214 E CB 0.096 29.740 29.700 -0.093 0.000 0.756 214 E HN 0.276 nan 8.360 nan 0.000 0.491 215 V N -3.332 116.562 119.914 -0.033 0.000 3.514 215 V HA 0.538 4.658 4.120 0.000 0.000 0.301 215 V C 0.966 177.059 176.094 -0.001 0.000 1.346 215 V CA 0.313 62.607 62.300 -0.010 0.000 1.156 215 V CB 0.124 31.945 31.823 -0.004 0.000 1.029 215 V HN 0.146 nan 8.190 nan 0.000 0.428 216 G N 0.916 109.715 108.800 -0.003 0.000 2.321 216 G HA2 -0.080 3.880 3.960 0.000 0.000 0.177 216 G HA3 -0.080 3.880 3.960 0.000 0.000 0.177 216 G C 0.006 174.935 174.900 0.048 0.000 1.072 216 G CA -0.404 44.708 45.100 0.020 0.000 0.768 216 G HN 0.953 nan 8.290 nan 0.000 0.481 217 L N -1.485 119.747 121.223 0.015 0.000 3.781 217 L HA -0.324 4.016 4.340 0.000 0.000 0.426 217 L C 2.400 179.350 176.870 0.133 0.000 1.197 217 L CA 1.243 56.101 54.840 0.030 0.000 0.907 217 L CB -1.494 40.573 42.059 0.013 0.000 1.812 217 L HN 0.536 nan 8.230 nan 0.000 0.956 218 R N 0.746 121.309 120.500 0.105 0.000 2.075 218 R HA -0.076 4.264 4.340 0.000 0.000 0.232 218 R C 2.260 178.633 176.300 0.121 0.000 1.126 218 R CA 1.517 57.686 56.100 0.115 0.000 0.963 218 R CB -0.374 29.936 30.300 0.018 0.000 0.858 218 R HN 0.592 nan 8.270 nan 0.000 0.435 219 G N 1.485 110.336 108.800 0.086 0.000 2.418 219 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 219 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 219 G C 1.683 176.636 174.900 0.087 0.000 1.158 219 G CA 0.958 46.116 45.100 0.098 0.000 0.771 219 G HN 0.408 nan 8.290 nan 0.000 0.545 220 A N 0.407 123.258 122.820 0.052 0.000 1.948 220 A HA -0.184 4.136 4.320 0.000 0.000 0.220 220 A C 2.114 179.592 177.584 -0.177 0.000 1.177 220 A CA 1.931 53.920 52.037 -0.081 0.000 0.636 220 A CB -0.804 18.117 19.000 -0.131 0.000 0.815 220 A HN 0.538 nan 8.150 nan 0.000 0.449 221 H N -0.155 118.846 119.070 -0.114 0.000 2.267 221 H HA -0.135 4.421 4.556 0.000 0.000 0.297 221 H C 2.668 177.904 175.328 -0.153 0.000 1.080 221 H CA 2.468 58.438 56.048 -0.129 0.000 1.278 221 H CB -0.717 28.988 29.762 -0.094 0.000 1.365 221 H HN 0.720 nan 8.280 nan 0.000 0.489 222 T N -0.583 113.983 114.554 0.019 0.000 2.821 222 T HA -0.131 4.219 4.350 0.000 0.000 0.267 222 T C 2.412 176.989 174.700 -0.206 0.000 1.046 222 T CA 1.554 63.607 62.100 -0.080 0.000 1.139 222 T CB -0.505 68.335 68.868 -0.047 0.000 0.871 222 T HN 0.390 nan 8.240 nan 0.000 0.454 223 S N 1.719 117.308 115.700 -0.184 0.000 2.355 223 S HA -0.127 4.343 4.470 0.000 0.000 0.222 223 S C 2.232 176.567 174.600 -0.442 0.000 1.031 223 S CA 1.431 59.423 58.200 -0.347 0.000 0.993 223 S CB -1.502 61.605 63.200 -0.156 0.000 0.859 223 S HN 0.586 nan 8.310 nan 0.000 0.453 224 T N 2.301 116.652 114.554 -0.338 0.000 2.746 224 T HA -0.078 4.273 4.350 0.000 0.000 0.267 224 T C 1.995 176.524 174.700 -0.284 0.000 1.039 224 T CA 1.898 63.799 62.100 -0.332 0.000 1.142 224 T CB -1.052 67.576 68.868 -0.400 0.000 0.866 224 T HN 0.551 nan 8.240 nan 0.000 0.444 225 T N 1.551 115.948 114.554 -0.262 0.000 2.777 225 T HA -0.044 4.306 4.350 0.000 0.000 0.266 225 T C 1.944 176.482 174.700 -0.269 0.000 1.040 225 T CA 1.058 63.029 62.100 -0.215 0.000 1.141 225 T CB -0.115 68.657 68.868 -0.161 0.000 0.868 225 T HN 0.378 nan 8.240 nan 0.000 0.444 226 K N 0.191 120.333 120.400 -0.430 0.000 2.057 226 K HA 0.026 4.346 4.320 0.000 0.000 0.206 226 K C 1.353 177.646 176.600 -0.513 0.000 1.050 226 K CA 1.205 57.149 56.287 -0.572 0.000 0.935 226 K CB -0.115 31.812 32.500 -0.955 0.000 0.715 226 K HN 0.406 nan 8.250 nan 0.000 0.439 227 F N 0.418 120.199 119.950 -0.282 0.000 2.695 227 F HA 0.088 4.615 4.527 0.000 0.000 0.303 227 F C 0.060 175.588 175.800 -0.454 0.000 1.091 227 F CA -0.540 57.193 58.000 -0.446 0.000 1.300 227 F CB 0.387 38.964 39.000 -0.704 0.000 1.071 227 F HN 0.057 nan 8.300 nan 0.000 0.578 228 D N 1.731 122.028 120.400 -0.172 0.000 2.740 228 D HA -0.150 4.490 4.640 0.000 0.000 0.231 228 D C -2.370 173.847 176.300 -0.138 0.000 1.194 228 D CA -0.028 53.890 54.000 -0.137 0.000 0.673 228 D CB -0.175 40.570 40.800 -0.091 0.000 0.995 228 D HN 0.123 nan 8.370 nan 0.000 0.411 229 P HA 0.146 nan 4.420 nan 0.000 0.276 229 P C 0.470 177.749 177.300 -0.035 0.000 1.244 229 P CA -0.202 62.842 63.100 -0.093 0.000 0.801 229 P CB 0.816 32.486 31.700 -0.049 0.000 1.006 230 E N -0.481 119.711 120.200 -0.013 0.000 2.318 230 E HA 0.134 4.484 4.350 0.000 0.000 0.193 230 E C 0.052 176.666 176.600 0.023 0.000 0.998 230 E CA 0.492 56.893 56.400 0.001 0.000 0.859 230 E CB 0.489 30.183 29.700 -0.010 0.000 0.812 230 E HN 0.126 nan 8.360 nan 0.000 0.492 231 V N 0.651 120.587 119.914 0.036 0.000 2.932 231 V HA 0.328 4.448 4.120 0.000 0.000 0.307 231 V C -1.804 174.372 176.094 0.136 0.000 1.147 231 V CA -0.856 61.480 62.300 0.059 0.000 0.951 231 V CB 2.308 34.115 31.823 -0.025 0.000 1.031 231 V HN 0.093 nan 8.190 nan 0.000 0.426 232 F N 5.962 125.904 119.950 -0.013 0.000 2.507 232 F HA 0.775 5.302 4.527 0.000 0.000 0.325 232 F C -1.432 174.358 175.800 -0.017 0.000 1.116 232 F CA -0.761 57.231 58.000 -0.013 0.000 0.930 232 F CB 1.626 40.620 39.000 -0.010 0.000 1.146 232 F HN 0.333 nan 8.300 nan 0.000 0.447 233 L N 6.251 127.019 121.223 -0.757 0.000 2.324 233 L HA 0.587 4.927 4.340 0.000 0.000 0.274 233 L C -0.066 176.165 176.870 -1.066 0.000 1.012 233 L CA -0.579 53.830 54.840 -0.719 0.000 0.859 233 L CB 0.881 42.732 42.059 -0.346 0.000 1.224 233 L HN 0.734 nan 8.230 nan 0.000 0.429 234 A N 3.756 125.923 122.820 -1.088 0.000 2.340 234 A HA 0.734 5.054 4.320 0.000 0.000 0.268 234 A C -0.486 176.941 177.584 -0.263 0.000 1.100 234 A CA -0.353 51.332 52.037 -0.586 0.000 0.803 234 A CB 0.649 19.520 19.000 -0.214 0.000 1.043 234 A HN 0.395 nan 8.150 nan 0.000 0.488 235 V N 2.778 122.616 119.914 -0.127 0.000 2.483 235 V HA 0.621 4.741 4.120 0.000 0.000 0.297 235 V C -0.718 175.386 176.094 0.016 0.000 1.027 235 V CA -0.504 61.744 62.300 -0.088 0.000 0.855 235 V CB 1.476 33.168 31.823 -0.218 0.000 0.995 235 V HN 1.004 nan 8.190 nan 0.000 0.424 236 D N 1.910 122.406 120.400 0.160 0.000 2.683 236 D HA 0.427 5.067 4.640 0.000 0.000 0.246 236 D C -1.222 175.098 176.300 0.033 0.000 1.238 236 D CA -0.216 53.873 54.000 0.148 0.000 0.759 236 D CB 2.367 43.233 40.800 0.111 0.000 1.349 236 D HN 0.812 nan 8.370 nan 0.000 0.426 237 C N 0.599 119.804 119.300 -0.157 0.000 2.470 237 C HA 0.984 5.444 4.460 0.000 0.000 0.341 237 C C -0.128 174.727 174.990 -0.224 0.000 1.190 237 C CA -0.159 58.618 59.018 -0.401 0.000 1.904 237 C CB 0.996 28.324 27.740 -0.687 0.000 2.354 237 C HN 0.418 nan 8.230 nan 0.000 0.509 238 S N 1.667 117.210 115.700 -0.261 0.000 2.671 238 S HA 0.753 5.223 4.470 0.000 0.000 0.299 238 S C -2.951 171.592 174.600 -0.094 0.000 1.116 238 S CA -0.575 57.526 58.200 -0.167 0.000 0.912 238 S CB 1.892 64.960 63.200 -0.220 0.000 1.130 238 S HN 0.761 nan 8.310 nan 0.000 0.501 239 P HA 0.277 nan 4.420 nan 0.000 0.268 239 P C -1.434 175.947 177.300 0.135 0.000 1.205 239 P CA -0.104 63.038 63.100 0.071 0.000 0.771 239 P CB 0.255 32.012 31.700 0.096 0.000 0.858 240 A N 2.739 125.598 122.820 0.064 0.000 2.290 240 A HA 0.559 4.879 4.320 0.000 0.000 0.310 240 A C 1.291 178.936 177.584 0.101 0.000 1.202 240 A CA -0.047 52.036 52.037 0.077 0.000 0.837 240 A CB 0.277 19.263 19.000 -0.022 0.000 1.139 240 A HN 0.624 nan 8.150 nan 0.000 0.509 241 G N 1.137 110.023 108.800 0.144 0.000 3.126 241 G HA2 0.123 4.083 3.960 0.000 0.000 0.224 241 G HA3 0.123 4.083 3.960 0.000 0.000 0.224 241 G C 0.626 175.590 174.900 0.107 0.000 1.142 241 G CA 0.829 46.035 45.100 0.177 0.000 0.759 241 G HN 0.783 nan 8.290 nan 0.000 0.550 242 D N 1.020 121.444 120.400 0.041 0.000 2.149 242 D HA -0.196 4.444 4.640 0.000 0.000 0.194 242 D C 2.107 178.391 176.300 -0.027 0.000 1.001 242 D CA 1.226 55.233 54.000 0.012 0.000 0.849 242 D CB -0.855 39.941 40.800 -0.006 0.000 0.939 242 D HN 0.119 nan 8.370 nan 0.000 0.449 243 V N -1.108 118.729 119.914 -0.128 0.000 2.970 243 V HA -0.110 4.010 4.120 0.000 0.000 0.260 243 V C 0.658 176.605 176.094 -0.246 0.000 1.100 243 V CA 0.998 63.163 62.300 -0.225 0.000 1.122 243 V CB -0.563 31.064 31.823 -0.327 0.000 0.721 243 V HN 0.296 nan 8.190 nan 0.000 0.483 244 Y N -0.622 119.726 120.300 0.079 0.000 2.720 244 Y HA 0.486 5.037 4.550 0.000 0.000 0.277 244 Y C 1.693 177.625 175.900 0.053 0.000 1.144 244 Y CA 0.168 58.312 58.100 0.074 0.000 1.221 244 Y CB 0.587 39.098 38.460 0.085 0.000 1.163 244 Y HN 0.245 nan 8.280 nan 0.000 0.537 245 G N 0.118 109.006 108.800 0.146 0.000 2.353 245 G HA2 -0.348 3.612 3.960 0.000 0.000 0.258 245 G HA3 -0.348 3.612 3.960 0.000 0.000 0.258 245 G C 1.013 175.970 174.900 0.095 0.000 1.013 245 G CA 0.124 45.286 45.100 0.103 0.000 0.622 245 G HN 0.714 nan 8.290 nan 0.000 0.535 246 G N -0.170 108.704 108.800 0.124 0.000 2.583 246 G HA2 0.517 4.477 3.960 0.000 0.000 0.275 246 G HA3 0.517 4.477 3.960 0.000 0.000 0.275 246 G C 0.331 175.281 174.900 0.083 0.000 1.342 246 G CA 0.530 45.687 45.100 0.095 0.000 1.030 246 G HN 1.197 nan 8.290 nan 0.000 0.520 247 Q N -1.765 118.072 119.800 0.062 0.000 2.214 247 Q HA 0.565 4.905 4.340 0.000 0.000 0.251 247 Q C -0.121 175.967 176.000 0.148 0.000 0.936 247 Q CA -0.448 55.403 55.803 0.079 0.000 0.894 247 Q CB 1.683 30.451 28.738 0.051 0.000 1.252 247 Q HN 1.707 nan 8.270 nan 0.000 0.448 248 G N 1.492 110.422 108.800 0.217 0.000 3.017 248 G HA2 -0.137 3.824 3.960 0.000 0.000 0.680 248 G HA3 -0.137 3.824 3.960 0.000 0.000 0.680 248 G C -1.279 173.704 174.900 0.138 0.000 1.179 248 G CA -0.471 44.810 45.100 0.301 0.000 1.142 248 G HN 0.614 nan 8.290 nan 0.000 0.489 249 K N 2.006 122.461 120.400 0.092 0.000 2.307 249 K HA 0.644 4.965 4.320 0.000 0.000 0.263 249 K C 0.512 177.120 176.600 0.014 0.000 0.973 249 K CA -1.150 55.160 56.287 0.039 0.000 0.846 249 K CB 0.818 33.340 32.500 0.037 0.000 1.100 249 K HN 0.293 nan 8.250 nan 0.000 0.438 250 I N 3.720 124.286 120.570 -0.006 0.000 2.668 250 I HA 0.051 4.221 4.170 0.000 0.000 0.285 250 I C 1.311 177.426 176.117 -0.003 0.000 1.168 250 I CA 1.600 62.896 61.300 -0.007 0.000 1.424 250 I CB 0.768 38.752 38.000 -0.028 0.000 1.377 250 I HN 0.987 nan 8.210 nan 0.000 0.560 251 G N 4.512 113.318 108.800 0.010 0.000 2.213 251 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 251 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 251 G C 0.735 175.635 174.900 0.001 0.000 0.991 251 G CA 0.128 45.233 45.100 0.007 0.000 0.629 251 G HN 0.524 nan 8.290 nan 0.000 0.517 252 D N 1.488 121.887 120.400 -0.001 0.000 2.370 252 D HA 0.483 5.124 4.640 0.000 0.000 0.230 252 D C 1.465 177.752 176.300 -0.022 0.000 1.143 252 D CA 1.856 55.848 54.000 -0.013 0.000 0.834 252 D CB -0.093 40.707 40.800 -0.001 0.000 0.944 252 D HN 1.450 nan 8.370 nan 0.000 0.504 253 G N -0.338 108.456 108.800 -0.011 0.000 2.627 253 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 253 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 253 G C 0.034 174.922 174.900 -0.021 0.000 1.331 253 G CA -0.414 44.677 45.100 -0.016 0.000 0.891 253 G HN 0.167 nan 8.290 nan 0.000 0.539 254 T N 0.250 114.783 114.554 -0.036 0.000 2.913 254 T HA 0.541 4.891 4.350 0.000 0.000 0.297 254 T C 0.785 175.456 174.700 -0.048 0.000 1.029 254 T CA -0.095 61.978 62.100 -0.045 0.000 1.104 254 T CB -0.063 68.780 68.868 -0.041 0.000 0.964 254 T HN 0.738 nan 8.240 nan 0.000 0.532 255 L N 5.101 126.289 121.223 -0.059 0.000 2.305 255 L HA 0.445 4.785 4.340 0.000 0.000 0.281 255 L C 0.117 177.000 176.870 0.022 0.000 1.085 255 L CA -0.964 53.854 54.840 -0.036 0.000 0.813 255 L CB 0.729 42.670 42.059 -0.197 0.000 1.157 255 L HN 0.442 nan 8.230 nan 0.000 0.436 256 I N 3.873 124.477 120.570 0.057 0.000 2.281 256 I HA 0.177 4.347 4.170 0.000 0.000 0.293 256 I C 0.497 176.773 176.117 0.265 0.000 1.085 256 I CA 0.079 61.430 61.300 0.085 0.000 1.257 256 I CB 0.601 38.527 38.000 -0.123 0.000 1.430 256 I HN 0.703 nan 8.210 nan 0.000 0.489 257 R N 6.657 127.276 120.500 0.198 0.000 2.296 257 R HA 0.184 4.524 4.340 0.000 0.000 0.327 257 R C 0.643 177.052 176.300 0.182 0.000 1.137 257 R CA -0.283 55.907 56.100 0.151 0.000 1.020 257 R CB 0.148 30.510 30.300 0.104 0.000 1.110 257 R HN 0.534 nan 8.270 nan 0.000 0.499 258 F N 2.602 122.712 119.950 0.267 0.000 2.335 258 F HA 0.186 4.713 4.527 0.000 0.000 0.296 258 F C -0.116 175.833 175.800 0.248 0.000 1.091 258 F CA -0.383 57.763 58.000 0.244 0.000 1.399 258 F CB -0.131 39.021 39.000 0.253 0.000 1.067 258 F HN 0.263 nan 8.300 nan 0.000 0.520 259 Y N 1.731 121.845 120.300 -0.309 0.000 2.492 259 Y HA 0.495 5.045 4.550 0.000 0.000 0.346 259 Y C -1.645 174.170 175.900 -0.142 0.000 0.997 259 Y CA -1.813 56.205 58.100 -0.137 0.000 1.025 259 Y CB 1.541 39.962 38.460 -0.066 0.000 1.263 259 Y HN 0.270 nan 8.280 nan 0.000 0.454 260 D N 4.270 124.172 120.400 -0.830 0.000 2.609 260 D HA 0.394 5.034 4.640 0.000 0.000 0.239 260 D C -2.784 172.977 176.300 -0.898 0.000 1.229 260 D CA -1.998 51.597 54.000 -0.674 0.000 0.808 260 D CB 2.148 42.816 40.800 -0.219 0.000 1.448 260 D HN 0.187 nan 8.370 nan 0.000 0.433 261 P HA 0.030 nan 4.420 nan 0.000 0.220 261 P C 1.065 178.278 177.300 -0.144 0.000 1.144 261 P CA 1.720 64.696 63.100 -0.207 0.000 0.800 261 P CB 0.183 31.866 31.700 -0.028 0.000 0.772 262 G N -3.454 105.270 108.800 -0.126 0.000 3.192 262 G HA2 0.028 3.989 3.960 0.000 0.000 0.239 262 G HA3 0.028 3.989 3.960 0.000 0.000 0.239 262 G C -0.083 174.856 174.900 0.065 0.000 1.084 262 G CA 0.231 45.327 45.100 -0.006 0.000 0.784 262 G HN 0.286 nan 8.290 nan 0.000 0.540 263 H N -0.311 118.642 119.070 -0.196 0.000 3.086 263 H HA 0.372 4.928 4.556 0.000 0.000 0.353 263 H C -1.848 173.332 175.328 -0.247 0.000 1.134 263 H CA -0.480 55.414 56.048 -0.257 0.000 1.248 263 H CB 1.628 31.210 29.762 -0.299 0.000 1.878 263 H HN -0.096 nan 8.280 nan 0.000 0.527 264 L N 5.189 125.928 121.223 -0.806 0.000 2.313 264 L HA 0.238 4.578 4.340 0.000 0.000 0.283 264 L C -0.062 176.462 176.870 -0.577 0.000 1.013 264 L CA -1.178 53.394 54.840 -0.447 0.000 0.816 264 L CB 1.807 43.778 42.059 -0.148 0.000 1.236 264 L HN 0.361 nan 8.230 nan 0.000 0.419 265 L N 4.795 125.945 121.223 -0.121 0.000 2.500 265 L HA 0.218 4.558 4.340 0.000 0.000 0.272 265 L C -0.274 176.640 176.870 0.074 0.000 1.149 265 L CA 0.534 55.421 54.840 0.079 0.000 0.897 265 L CB 0.145 42.341 42.059 0.229 0.000 1.178 265 L HN 0.395 nan 8.230 nan 0.000 0.473 266 L N 7.841 129.112 121.223 0.080 0.000 2.395 266 L HA 0.264 4.604 4.340 0.000 0.000 0.269 266 L C -1.147 175.802 176.870 0.132 0.000 1.133 266 L CA -1.574 53.329 54.840 0.106 0.000 0.812 266 L CB 0.248 42.389 42.059 0.136 0.000 1.125 266 L HN 0.507 nan 8.230 nan 0.000 0.452 267 P HA -0.170 nan 4.420 nan 0.000 0.215 267 P C 1.435 178.810 177.300 0.125 0.000 1.157 267 P CA 1.475 64.648 63.100 0.122 0.000 0.874 267 P CB 0.149 31.918 31.700 0.116 0.000 0.790 268 G N -0.577 108.298 108.800 0.124 0.000 2.459 268 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 268 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 268 G C 1.553 176.524 174.900 0.118 0.000 1.183 268 G CA 1.417 46.574 45.100 0.096 0.000 0.776 268 G HN 0.185 nan 8.290 nan 0.000 0.552 269 M N 0.677 120.352 119.600 0.126 0.000 2.117 269 M HA 0.061 4.541 4.480 0.000 0.000 0.262 269 M C 2.307 178.725 176.300 0.197 0.000 1.065 269 M CA 1.792 57.189 55.300 0.161 0.000 1.114 269 M CB -0.334 32.354 32.600 0.147 0.000 1.361 269 M HN 0.255 nan 8.290 nan 0.000 0.408 270 K N -0.415 120.085 120.400 0.167 0.000 2.057 270 K HA -0.208 4.112 4.320 0.000 0.000 0.207 270 K C 1.483 178.161 176.600 0.130 0.000 1.049 270 K CA 1.889 58.269 56.287 0.155 0.000 0.931 270 K CB -0.283 32.312 32.500 0.159 0.000 0.714 270 K HN 0.345 nan 8.250 nan 0.000 0.440 271 D N 0.154 120.635 120.400 0.134 0.000 2.104 271 D HA -0.186 4.455 4.640 0.000 0.000 0.194 271 D C 1.656 178.034 176.300 0.129 0.000 0.994 271 D CA 1.025 55.095 54.000 0.116 0.000 0.830 271 D CB -0.321 40.549 40.800 0.116 0.000 0.959 271 D HN 0.198 nan 8.370 nan 0.000 0.452 272 F N 1.148 121.110 119.950 0.020 0.000 2.134 272 F HA -0.085 4.442 4.527 0.000 0.000 0.299 272 F C 2.159 177.967 175.800 0.014 0.000 1.097 272 F CA 0.929 58.932 58.000 0.004 0.000 1.264 272 F CB -0.275 38.718 39.000 -0.012 0.000 1.001 272 F HN -0.110 nan 8.300 nan 0.000 0.479 273 L N -0.402 120.843 121.223 0.035 0.000 1.994 273 L HA -0.245 4.095 4.340 0.000 0.000 0.208 273 L C 2.507 179.341 176.870 -0.061 0.000 1.071 273 L CA 1.390 56.240 54.840 0.018 0.000 0.745 273 L CB -0.883 41.256 42.059 0.133 0.000 0.892 273 L HN 0.161 nan 8.230 nan 0.000 0.431 274 L N -1.003 120.156 121.223 -0.106 0.000 2.083 274 L HA -0.201 4.139 4.340 0.000 0.000 0.209 274 L C 2.617 179.412 176.870 -0.125 0.000 1.083 274 L CA 1.313 56.038 54.840 -0.193 0.000 0.752 274 L CB -0.734 41.275 42.059 -0.083 0.000 0.899 274 L HN 0.288 nan 8.230 nan 0.000 0.433 275 T N -1.118 113.381 114.554 -0.091 0.000 2.674 275 T HA -0.171 4.179 4.350 0.000 0.000 0.265 275 T C 1.903 176.530 174.700 -0.122 0.000 1.039 275 T CA 1.966 64.017 62.100 -0.082 0.000 1.150 275 T CB -0.181 68.652 68.868 -0.058 0.000 0.864 275 T HN 0.353 nan 8.240 nan 0.000 0.427 276 T N 2.086 116.499 114.554 -0.234 0.000 2.708 276 T HA -0.063 4.287 4.350 0.000 0.000 0.266 276 T C 2.351 177.048 174.700 -0.005 0.000 1.037 276 T CA 1.258 63.232 62.100 -0.210 0.000 1.146 276 T CB -0.618 67.981 68.868 -0.447 0.000 0.865 276 T HN 0.412 nan 8.240 nan 0.000 0.435 277 A N 1.314 124.161 122.820 0.046 0.000 1.908 277 A HA -0.160 4.160 4.320 0.000 0.000 0.218 277 A C 2.206 179.790 177.584 0.000 0.000 1.181 277 A CA 2.116 54.109 52.037 -0.074 0.000 0.627 277 A CB -0.630 18.056 19.000 -0.524 0.000 0.818 277 A HN 0.501 nan 8.150 nan 0.000 0.445 278 E N 0.219 120.425 120.200 0.010 0.000 2.031 278 E HA -0.186 4.164 4.350 0.000 0.000 0.193 278 E C 1.872 178.484 176.600 0.021 0.000 0.994 278 E CA 1.879 58.306 56.400 0.045 0.000 0.800 278 E CB -0.350 29.374 29.700 0.039 0.000 0.752 278 E HN 0.687 nan 8.360 nan 0.000 0.447 279 E N -0.358 119.843 120.200 0.001 0.000 2.049 279 E HA -0.180 4.170 4.350 0.000 0.000 0.198 279 E C 1.483 178.088 176.600 0.008 0.000 1.007 279 E CA 1.335 57.734 56.400 -0.002 0.000 0.809 279 E CB -0.244 29.444 29.700 -0.020 0.000 0.749 279 E HN 0.351 nan 8.360 nan 0.000 0.450 280 A N 0.052 122.883 122.820 0.018 0.000 2.370 280 A HA 0.341 4.661 4.320 0.000 0.000 0.238 280 A C 1.326 178.929 177.584 0.032 0.000 1.289 280 A CA 0.521 52.576 52.037 0.031 0.000 0.885 280 A CB -0.434 18.599 19.000 0.054 0.000 0.961 280 A HN 0.308 nan 8.150 nan 0.000 0.499 281 G N 0.162 108.976 108.800 0.024 0.000 2.341 281 G HA2 -0.223 3.737 3.960 0.000 0.000 0.292 281 G HA3 -0.223 3.737 3.960 0.000 0.000 0.292 281 G C 0.024 174.930 174.900 0.010 0.000 1.021 281 G CA 0.362 45.472 45.100 0.016 0.000 0.905 281 G HN 0.358 nan 8.290 nan 0.000 0.508 282 I N -0.179 120.396 120.570 0.009 0.000 2.529 282 I HA 0.228 4.398 4.170 0.000 0.000 0.284 282 I C 0.881 176.988 176.117 -0.017 0.000 1.082 282 I CA -0.710 60.573 61.300 -0.029 0.000 1.406 282 I CB 1.279 39.180 38.000 -0.166 0.000 1.405 282 I HN 0.225 nan 8.210 nan 0.000 0.548 283 K N 7.484 127.853 120.400 -0.053 0.000 2.312 283 K HA 0.262 4.582 4.320 0.000 0.000 0.287 283 K C -1.208 175.340 176.600 -0.087 0.000 1.062 283 K CA -0.197 56.028 56.287 -0.103 0.000 0.934 283 K CB 0.414 32.867 32.500 -0.077 0.000 1.027 283 K HN 0.525 nan 8.250 nan 0.000 0.478 284 Y N 0.748 120.928 120.300 -0.201 0.000 2.581 284 Y HA 0.383 4.933 4.550 0.000 0.000 0.345 284 Y C -1.503 174.299 175.900 -0.165 0.000 1.036 284 Y CA -1.195 56.761 58.100 -0.240 0.000 1.042 284 Y CB 1.189 39.414 38.460 -0.391 0.000 1.289 284 Y HN 0.553 nan 8.280 nan 0.000 0.471 285 Q N 1.153 120.985 119.800 0.054 0.000 2.331 285 Q HA 0.453 4.793 4.340 0.000 0.000 0.272 285 Q C -1.925 174.180 176.000 0.176 0.000 1.062 285 Q CA -1.015 54.835 55.803 0.078 0.000 0.806 285 Q CB 2.314 31.105 28.738 0.088 0.000 1.312 285 Q HN 0.819 nan 8.270 nan 0.000 0.431 286 Y N 1.397 121.874 120.300 0.295 0.000 2.480 286 Y HA 0.172 4.722 4.550 0.000 0.000 0.338 286 Y C -0.730 175.447 175.900 0.462 0.000 1.220 286 Y CA 0.572 58.922 58.100 0.416 0.000 1.430 286 Y CB 0.580 39.260 38.460 0.367 0.000 1.311 286 Y HN 0.643 nan 8.280 nan 0.000 0.575 287 Y N 2.617 123.191 120.300 0.456 0.000 2.362 287 Y HA 0.352 4.902 4.550 0.000 0.000 0.326 287 Y C -1.268 174.445 175.900 -0.311 0.000 1.083 287 Y CA -1.622 56.549 58.100 0.118 0.000 1.073 287 Y CB 1.125 39.612 38.460 0.045 0.000 1.211 287 Y HN 0.744 nan 8.280 nan 0.000 0.433 288 C N 6.562 125.472 119.300 -0.651 0.000 2.203 288 C HA 0.782 5.242 4.460 0.000 0.000 0.325 288 C C 0.911 175.557 174.990 -0.574 0.000 1.156 288 C CA -0.013 58.584 59.018 -0.701 0.000 1.597 288 C CB -1.649 25.923 27.740 -0.281 0.000 2.148 288 C HN 1.083 nan 8.230 nan 0.000 0.472 289 G N 4.577 113.178 108.800 -0.331 0.000 2.483 289 G HA2 0.300 4.260 3.960 0.000 0.000 0.248 289 G HA3 0.300 4.260 3.960 0.000 0.000 0.248 289 G C 0.376 175.239 174.900 -0.061 0.000 1.248 289 G CA -0.303 44.723 45.100 -0.123 0.000 0.838 289 G HN 0.888 nan 8.290 nan 0.000 0.566 290 K N 0.640 121.023 120.400 -0.028 0.000 2.380 290 K HA 0.242 4.562 4.320 0.000 0.000 0.198 290 K C 1.167 177.772 176.600 0.008 0.000 1.070 290 K CA 0.340 56.630 56.287 0.005 0.000 1.040 290 K CB 1.099 33.597 32.500 -0.004 0.000 0.903 290 K HN 0.552 nan 8.250 nan 0.000 0.549 291 G N -0.339 108.463 108.800 0.004 0.000 2.714 291 G HA2 0.571 4.532 3.960 0.000 0.000 0.292 291 G HA3 0.571 4.532 3.960 0.000 0.000 0.292 291 G C -0.561 174.331 174.900 -0.014 0.000 1.308 291 G CA -0.752 44.345 45.100 -0.006 0.000 0.964 291 G HN 0.101 nan 8.290 nan 0.000 0.484 292 G N -1.312 107.480 108.800 -0.014 0.000 2.557 292 G HA2 0.648 4.609 3.960 0.000 0.000 0.292 292 G HA3 0.648 4.609 3.960 0.000 0.000 0.292 292 G C -0.094 174.797 174.900 -0.015 0.000 1.237 292 G CA 0.391 45.482 45.100 -0.016 0.000 0.978 292 G HN 1.268 nan 8.290 nan 0.000 0.498 293 T N -3.174 111.370 114.554 -0.017 0.000 2.868 293 T HA 0.321 4.671 4.350 0.000 0.000 0.306 293 T C 0.178 174.887 174.700 0.014 0.000 1.224 293 T CA -0.548 61.549 62.100 -0.006 0.000 1.012 293 T CB 1.925 70.785 68.868 -0.014 0.000 1.221 293 T HN 0.233 nan 8.240 nan 0.000 0.499 294 D N 0.832 121.269 120.400 0.062 0.000 2.244 294 D HA -0.193 4.447 4.640 0.000 0.000 0.197 294 D C 2.255 178.639 176.300 0.140 0.000 1.006 294 D CA 1.975 56.042 54.000 0.112 0.000 0.888 294 D CB -0.524 40.434 40.800 0.263 0.000 0.912 294 D HN 0.791 nan 8.370 nan 0.000 0.452 295 A N 0.529 123.464 122.820 0.191 0.000 1.940 295 A HA -0.097 4.223 4.320 0.000 0.000 0.219 295 A C 2.438 180.053 177.584 0.052 0.000 1.176 295 A CA 2.199 54.300 52.037 0.106 0.000 0.631 295 A CB -1.041 17.754 19.000 -0.342 0.000 0.814 295 A HN 0.331 nan 8.150 nan 0.000 0.446 296 G N -0.810 108.018 108.800 0.046 0.000 2.422 296 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 296 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 296 G C 1.659 176.662 174.900 0.171 0.000 1.146 296 G CA 1.479 46.699 45.100 0.201 0.000 0.769 296 G HN 0.802 nan 8.290 nan 0.000 0.547 297 A N 0.956 123.743 122.820 -0.055 0.000 1.878 297 A HA 0.498 4.818 4.320 0.000 0.000 0.213 297 A C 2.809 180.168 177.584 -0.376 0.000 1.192 297 A CA 1.780 53.598 52.037 -0.365 0.000 0.619 297 A CB -0.814 17.802 19.000 -0.641 0.000 0.837 297 A HN 0.705 nan 8.150 nan 0.000 0.446 298 A N 0.527 123.155 122.820 -0.321 0.000 1.908 298 A HA -0.252 4.068 4.320 0.000 0.000 0.218 298 A C 2.063 179.516 177.584 -0.218 0.000 1.181 298 A CA 1.923 53.690 52.037 -0.450 0.000 0.627 298 A CB -1.128 17.231 19.000 -1.069 0.000 0.818 298 A HN 0.874 nan 8.150 nan 0.000 0.445 299 H N -0.316 118.684 119.070 -0.117 0.000 2.491 299 H HA 0.049 4.606 4.556 0.000 0.000 0.290 299 H C 1.431 176.748 175.328 -0.018 0.000 1.050 299 H CA 1.413 57.469 56.048 0.013 0.000 1.309 299 H CB -0.577 29.297 29.762 0.186 0.000 1.392 299 H HN 0.459 nan 8.280 nan 0.000 0.554 300 L N 0.367 121.291 121.223 -0.498 0.000 2.591 300 L HA 0.105 4.445 4.340 0.000 0.000 0.228 300 L C 0.597 177.337 176.870 -0.218 0.000 1.133 300 L CA 0.110 54.702 54.840 -0.413 0.000 0.880 300 L CB 0.016 41.834 42.059 -0.401 0.000 1.033 300 L HN -0.004 nan 8.230 nan 0.000 0.450 301 K N 0.961 121.245 120.400 -0.194 0.000 2.098 301 K HA 0.310 4.630 4.320 0.000 0.000 0.261 301 K C 0.154 176.686 176.600 -0.113 0.000 0.987 301 K CA -0.398 55.800 56.287 -0.148 0.000 0.916 301 K CB 1.308 33.698 32.500 -0.183 0.000 1.039 301 K HN 0.092 nan 8.250 nan 0.000 0.455 302 N N -0.087 118.557 118.700 -0.093 0.000 1.170 302 N HA -0.309 4.431 4.740 0.000 0.000 0.121 302 N C 1.064 176.539 175.510 -0.059 0.000 0.786 302 N CA 1.447 54.452 53.050 -0.074 0.000 0.876 302 N CB -1.233 37.207 38.487 -0.078 0.000 1.094 302 N HN 0.796 nan 8.380 nan 0.000 0.586 303 G N -0.103 108.671 108.800 -0.044 0.000 2.920 303 G HA2 0.439 4.399 3.960 0.000 0.000 0.208 303 G HA3 0.439 4.399 3.960 0.000 0.000 0.208 303 G C 0.494 175.381 174.900 -0.021 0.000 1.159 303 G CA 0.917 46.000 45.100 -0.028 0.000 0.784 303 G HN 1.208 nan 8.290 nan 0.000 0.535 304 G N -1.688 107.094 108.800 -0.029 0.000 3.055 304 G HA2 0.202 4.162 3.960 0.000 0.000 0.685 304 G HA3 0.202 4.162 3.960 0.000 0.000 0.685 304 G C -1.081 173.841 174.900 0.038 0.000 1.212 304 G CA -0.480 44.615 45.100 -0.007 0.000 0.822 304 G HN 0.830 nan 8.290 nan 0.000 0.610 305 V N 4.083 124.042 119.914 0.074 0.000 2.445 305 V HA 0.434 4.554 4.120 0.000 0.000 0.283 305 V C -2.061 174.157 176.094 0.207 0.000 1.014 305 V CA -1.423 60.944 62.300 0.111 0.000 0.852 305 V CB 2.095 33.955 31.823 0.062 0.000 1.021 305 V HN 0.655 nan 8.190 nan 0.000 0.435 306 P HA 0.211 nan 4.420 nan 0.000 0.262 306 P C -0.260 177.171 177.300 0.218 0.000 1.182 306 P CA 0.770 63.997 63.100 0.211 0.000 0.761 306 P CB 0.532 32.323 31.700 0.151 0.000 0.795 307 S N 1.008 116.868 115.700 0.267 0.000 2.618 307 S HA 0.819 5.289 4.470 0.000 0.000 0.277 307 S C -0.358 174.298 174.600 0.094 0.000 1.138 307 S CA -0.569 57.746 58.200 0.190 0.000 0.844 307 S CB 2.075 65.437 63.200 0.271 0.000 1.127 307 S HN 0.553 nan 8.310 nan 0.000 0.474 308 T N -1.141 113.370 114.554 -0.072 0.000 2.626 308 T HA 0.670 5.020 4.350 0.000 0.000 0.299 308 T C -1.266 173.309 174.700 -0.209 0.000 1.181 308 T CA -0.761 61.269 62.100 -0.116 0.000 1.053 308 T CB 1.186 70.064 68.868 0.018 0.000 1.566 308 T HN 0.452 nan 8.240 nan 0.000 0.486 309 T N 1.942 116.419 114.554 -0.129 0.000 2.840 309 T HA 0.511 4.861 4.350 0.000 0.000 0.287 309 T C -0.474 174.196 174.700 -0.049 0.000 0.991 309 T CA -0.621 61.409 62.100 -0.117 0.000 0.964 309 T CB 0.538 69.357 68.868 -0.081 0.000 0.954 309 T HN 0.483 nan 8.240 nan 0.000 0.438 310 I N 4.025 124.559 120.570 -0.060 0.000 2.347 310 I HA 0.402 4.572 4.170 0.000 0.000 0.294 310 I C 1.020 177.189 176.117 0.087 0.000 1.090 310 I CA 0.016 61.330 61.300 0.024 0.000 1.314 310 I CB -0.247 37.721 38.000 -0.053 0.000 1.423 310 I HN 0.725 nan 8.210 nan 0.000 0.503 311 G N 5.028 113.863 108.800 0.058 0.000 2.714 311 G HA2 0.722 4.682 3.960 0.000 0.000 0.292 311 G HA3 0.722 4.682 3.960 0.000 0.000 0.292 311 G C -1.429 173.364 174.900 -0.177 0.000 1.308 311 G CA -0.501 44.564 45.100 -0.058 0.000 0.964 311 G HN 0.294 nan 8.290 nan 0.000 0.484 312 V N -0.488 119.165 119.914 -0.434 0.000 2.851 312 V HA 0.409 4.529 4.120 0.000 0.000 0.307 312 V C 0.109 175.970 176.094 -0.388 0.000 1.129 312 V CA -0.904 61.155 62.300 -0.401 0.000 0.932 312 V CB 1.568 33.042 31.823 -0.582 0.000 1.024 312 V HN 1.266 nan 8.190 nan 0.000 0.426 313 C N 3.232 122.374 119.300 -0.262 0.000 2.443 313 C HA 1.014 5.474 4.460 0.000 0.000 0.369 313 C C 0.307 175.256 174.990 -0.067 0.000 1.241 313 C CA -0.267 58.622 59.018 -0.216 0.000 2.413 313 C CB 0.358 27.989 27.740 -0.181 0.000 2.451 313 C HN 1.388 nan 8.230 nan 0.000 0.595 314 A N 1.856 124.657 122.820 -0.032 0.000 2.549 314 A HA 0.783 5.103 4.320 0.000 0.000 0.297 314 A C -0.668 176.888 177.584 -0.046 0.000 1.061 314 A CA -0.821 51.245 52.037 0.049 0.000 0.690 314 A CB 0.983 20.091 19.000 0.180 0.000 1.287 314 A HN 0.914 nan 8.150 nan 0.000 0.402 315 R N 0.657 121.054 120.500 -0.172 0.000 2.357 315 R HA 0.460 4.800 4.340 0.000 0.000 0.296 315 R C -1.092 174.945 176.300 -0.437 0.000 1.052 315 R CA -0.220 55.536 56.100 -0.574 0.000 0.988 315 R CB 0.138 29.744 30.300 -1.156 0.000 1.025 315 R HN 0.777 nan 8.270 nan 0.000 0.469 316 Y N -0.958 119.436 120.300 0.157 0.000 3.305 316 Y HA -0.222 4.328 4.550 0.000 0.000 0.209 316 Y C 0.093 176.079 175.900 0.144 0.000 1.354 316 Y CA -0.622 57.578 58.100 0.168 0.000 1.392 316 Y CB -2.629 35.932 38.460 0.169 0.000 1.446 316 Y HN 0.529 nan 8.280 nan 0.000 0.553 317 I N 1.068 121.742 120.570 0.173 0.000 3.045 317 I HA -0.005 4.165 4.170 0.000 0.000 0.288 317 I C 1.687 177.885 176.117 0.135 0.000 1.238 317 I CA 0.596 61.964 61.300 0.114 0.000 1.396 317 I CB 0.013 38.005 38.000 -0.013 0.000 1.355 317 I HN 0.547 nan 8.210 nan 0.000 0.601 318 H N 1.761 120.767 119.070 -0.107 0.000 2.826 318 H HA -0.154 4.402 4.556 0.000 0.000 0.306 318 H C -0.096 174.983 175.328 -0.415 0.000 1.235 318 H CA 0.323 56.151 56.048 -0.366 0.000 1.150 318 H CB -1.179 28.361 29.762 -0.370 0.000 1.409 318 H HN 0.652 nan 8.280 nan 0.000 0.420 319 S N -1.734 113.944 115.700 -0.037 0.000 2.776 319 S HA 0.296 4.766 4.470 0.000 0.000 0.292 319 S C 0.668 175.408 174.600 0.234 0.000 1.187 319 S CA -0.953 57.361 58.200 0.190 0.000 0.834 319 S CB 1.529 64.923 63.200 0.323 0.000 1.199 319 S HN 0.353 nan 8.310 nan 0.000 0.514 320 H N 0.451 119.694 119.070 0.289 0.000 2.529 320 H HA 0.183 4.739 4.556 0.000 0.000 0.277 320 H C -0.116 175.316 175.328 0.173 0.000 0.999 320 H CA 0.627 56.801 56.048 0.210 0.000 1.256 320 H CB 0.243 30.088 29.762 0.137 0.000 1.402 320 H HN 0.396 nan 8.280 nan 0.000 0.566 321 Q N 1.450 121.433 119.800 0.306 0.000 2.798 321 Q HA 0.249 4.589 4.340 0.000 0.000 0.250 321 Q C -0.521 175.675 176.000 0.328 0.000 1.006 321 Q CA -0.185 55.770 55.803 0.254 0.000 0.759 321 Q CB 1.306 30.151 28.738 0.178 0.000 1.201 321 Q HN 0.038 nan 8.270 nan 0.000 0.486 322 T N 1.910 116.660 114.554 0.326 0.000 2.845 322 T HA 0.594 4.944 4.350 0.000 0.000 0.288 322 T C -0.164 174.743 174.700 0.346 0.000 0.980 322 T CA -0.362 61.959 62.100 0.369 0.000 1.071 322 T CB 1.055 70.142 68.868 0.364 0.000 0.941 322 T HN 0.361 nan 8.240 nan 0.000 0.487 323 L N 4.794 126.166 121.223 0.248 0.000 2.362 323 L HA 0.749 5.089 4.340 0.000 0.000 0.275 323 L C -1.540 175.363 176.870 0.055 0.000 0.998 323 L CA -0.833 54.026 54.840 0.032 0.000 0.820 323 L CB 0.945 43.023 42.059 0.031 0.000 1.270 323 L HN 0.852 nan 8.230 nan 0.000 0.415 324 Y N 2.658 122.856 120.300 -0.171 0.000 2.641 324 Y HA 0.799 5.349 4.550 0.000 0.000 0.333 324 Y C -1.049 174.742 175.900 -0.182 0.000 1.174 324 Y CA -1.226 56.763 58.100 -0.185 0.000 1.057 324 Y CB 0.976 39.267 38.460 -0.282 0.000 1.322 324 Y HN 0.578 nan 8.280 nan 0.000 0.457 325 A N 3.210 126.063 122.820 0.056 0.000 2.290 325 A HA 0.516 4.836 4.320 0.000 0.000 0.310 325 A C 0.520 178.172 177.584 0.113 0.000 1.202 325 A CA -0.914 51.132 52.037 0.015 0.000 0.837 325 A CB 0.662 19.681 19.000 0.032 0.000 1.139 325 A HN 1.027 nan 8.150 nan 0.000 0.509 326 M N 0.896 120.523 119.600 0.045 0.000 2.159 326 M HA -0.151 4.329 4.480 0.000 0.000 0.263 326 M C 1.402 177.829 176.300 0.212 0.000 1.063 326 M CA 1.928 57.301 55.300 0.122 0.000 1.110 326 M CB -0.310 32.310 32.600 0.033 0.000 1.374 326 M HN 0.976 nan 8.290 nan 0.000 0.411 327 D N 0.748 121.227 120.400 0.132 0.000 2.116 327 D HA -0.202 4.438 4.640 0.000 0.000 0.193 327 D C 1.468 177.868 176.300 0.166 0.000 0.998 327 D CA 1.479 55.556 54.000 0.127 0.000 0.836 327 D CB -0.025 40.814 40.800 0.066 0.000 0.951 327 D HN 0.228 nan 8.370 nan 0.000 0.449 328 D N -0.813 119.691 120.400 0.174 0.000 2.104 328 D HA -0.191 4.449 4.640 0.000 0.000 0.194 328 D C 1.822 178.283 176.300 0.268 0.000 0.994 328 D CA 0.580 54.686 54.000 0.176 0.000 0.830 328 D CB -0.582 40.311 40.800 0.155 0.000 0.959 328 D HN 0.313 nan 8.370 nan 0.000 0.452 329 F N 1.200 121.312 119.950 0.271 0.000 2.095 329 F HA -0.181 4.347 4.527 0.000 0.000 0.298 329 F C 2.154 178.099 175.800 0.241 0.000 1.104 329 F CA 1.217 59.441 58.000 0.372 0.000 1.232 329 F CB -0.156 39.139 39.000 0.491 0.000 0.987 329 F HN -0.096 nan 8.300 nan 0.000 0.475 330 L N -0.010 121.477 121.223 0.439 0.000 2.083 330 L HA -0.182 4.158 4.340 0.000 0.000 0.209 330 L C 2.506 179.445 176.870 0.114 0.000 1.083 330 L CA 1.088 56.091 54.840 0.273 0.000 0.752 330 L CB -0.756 41.446 42.059 0.239 0.000 0.899 330 L HN 0.162 nan 8.230 nan 0.000 0.433 331 E N 0.381 120.643 120.200 0.104 0.000 2.047 331 E HA -0.191 4.159 4.350 0.000 0.000 0.191 331 E C 2.331 178.966 176.600 0.058 0.000 0.987 331 E CA 1.425 57.861 56.400 0.059 0.000 0.799 331 E CB -0.198 29.525 29.700 0.038 0.000 0.752 331 E HN 0.462 nan 8.360 nan 0.000 0.449 332 A N 1.345 124.193 122.820 0.048 0.000 1.902 332 A HA -0.247 4.073 4.320 0.000 0.000 0.217 332 A C 2.207 179.775 177.584 -0.028 0.000 1.181 332 A CA 1.929 54.008 52.037 0.069 0.000 0.623 332 A CB -0.486 18.578 19.000 0.106 0.000 0.818 332 A HN 0.155 nan 8.150 nan 0.000 0.443 333 Q N 0.142 119.817 119.800 -0.209 0.000 2.020 333 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 333 Q C 2.060 178.019 176.000 -0.068 0.000 0.982 333 Q CA 2.500 58.162 55.803 -0.235 0.000 0.838 333 Q CB -0.773 27.779 28.738 -0.309 0.000 0.899 333 Q HN 0.530 nan 8.270 nan 0.000 0.423 334 A N -0.431 122.392 122.820 0.004 0.000 1.978 334 A HA -0.174 4.146 4.320 0.000 0.000 0.220 334 A C 2.135 179.777 177.584 0.097 0.000 1.170 334 A CA 1.479 53.544 52.037 0.046 0.000 0.636 334 A CB -1.049 17.987 19.000 0.060 0.000 0.810 334 A HN 0.610 nan 8.150 nan 0.000 0.448 335 F N -0.400 119.507 119.950 -0.072 0.000 2.163 335 F HA -0.042 4.485 4.527 0.000 0.000 0.297 335 F C 2.031 177.776 175.800 -0.092 0.000 1.094 335 F CA 1.064 59.014 58.000 -0.083 0.000 1.290 335 F CB 0.002 38.955 39.000 -0.079 0.000 1.017 335 F HN 0.173 nan 8.300 nan 0.000 0.483 336 L N 0.242 121.383 121.223 -0.136 0.000 2.046 336 L HA -0.252 4.088 4.340 0.000 0.000 0.208 336 L C 2.330 179.096 176.870 -0.174 0.000 1.077 336 L CA 1.525 56.224 54.840 -0.234 0.000 0.747 336 L CB -0.493 41.453 42.059 -0.189 0.000 0.896 336 L HN 0.306 nan 8.230 nan 0.000 0.432 337 Q N -0.654 119.082 119.800 -0.106 0.000 2.020 337 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 337 Q C 2.301 178.259 176.000 -0.069 0.000 0.982 337 Q CA 1.816 57.576 55.803 -0.072 0.000 0.838 337 Q CB -0.276 28.438 28.738 -0.041 0.000 0.899 337 Q HN 0.620 nan 8.270 nan 0.000 0.423 338 A N 0.959 123.741 122.820 -0.065 0.000 1.883 338 A HA -0.198 4.122 4.320 0.000 0.000 0.217 338 A C 2.125 179.645 177.584 -0.106 0.000 1.186 338 A CA 1.342 53.342 52.037 -0.062 0.000 0.624 338 A CB -0.843 18.144 19.000 -0.023 0.000 0.822 338 A HN 0.290 nan 8.150 nan 0.000 0.444 339 L N -0.125 120.971 121.223 -0.212 0.000 2.012 339 L HA -0.201 4.139 4.340 0.000 0.000 0.210 339 L C 2.716 179.611 176.870 0.042 0.000 1.073 339 L CA 1.776 56.515 54.840 -0.168 0.000 0.748 339 L CB -0.715 41.135 42.059 -0.347 0.000 0.891 339 L HN 0.473 nan 8.230 nan 0.000 0.431 340 V N -3.188 116.708 119.914 -0.031 0.000 2.548 340 V HA -0.169 3.951 4.120 0.000 0.000 0.249 340 V C 2.282 178.385 176.094 0.015 0.000 1.055 340 V CA 1.304 63.601 62.300 -0.006 0.000 1.065 340 V CB -0.694 31.105 31.823 -0.040 0.000 0.681 340 V HN 0.334 nan 8.190 nan 0.000 0.462 341 K N 0.477 120.881 120.400 0.007 0.000 2.209 341 K HA -0.104 4.216 4.320 0.000 0.000 0.204 341 K C 2.226 178.853 176.600 0.045 0.000 1.048 341 K CA 1.659 57.955 56.287 0.015 0.000 0.940 341 K CB -0.159 32.342 32.500 0.002 0.000 0.729 341 K HN 0.473 nan 8.250 nan 0.000 0.451 342 K N 0.308 120.764 120.400 0.094 0.000 2.356 342 K HA 0.126 4.446 4.320 0.000 0.000 0.195 342 K C -0.194 176.528 176.600 0.203 0.000 1.037 342 K CA -0.022 56.367 56.287 0.170 0.000 1.014 342 K CB 0.381 33.004 32.500 0.205 0.000 0.815 342 K HN -0.022 nan 8.250 nan 0.000 0.507 343 L N 2.798 124.101 121.223 0.133 0.000 2.369 343 L HA 0.125 4.465 4.340 0.000 0.000 0.279 343 L C -0.532 176.318 176.870 -0.033 0.000 1.108 343 L CA -0.283 54.537 54.840 -0.033 0.000 0.852 343 L CB 0.446 42.459 42.059 -0.076 0.000 1.169 343 L HN 0.303 nan 8.230 nan 0.000 0.452 344 D N 1.177 121.541 120.400 -0.060 0.000 2.812 344 D HA 0.215 4.855 4.640 0.000 0.000 0.318 344 D C 0.625 176.892 176.300 -0.055 0.000 1.234 344 D CA -0.855 53.123 54.000 -0.036 0.000 0.989 344 D CB 0.589 41.382 40.800 -0.011 0.000 1.442 344 D HN -0.018 nan 8.370 nan 0.000 0.537 345 R N 0.361 120.840 120.500 -0.035 0.000 2.094 345 R HA -0.112 4.229 4.340 0.000 0.000 0.239 345 R C 1.777 178.046 176.300 -0.051 0.000 1.137 345 R CA 2.479 58.556 56.100 -0.038 0.000 0.943 345 R CB -1.193 29.094 30.300 -0.021 0.000 0.850 345 R HN 0.437 nan 8.270 nan 0.000 0.433 346 S N -0.609 115.065 115.700 -0.042 0.000 2.353 346 S HA -0.183 4.287 4.470 0.000 0.000 0.222 346 S C 1.910 176.468 174.600 -0.070 0.000 1.035 346 S CA 2.100 60.273 58.200 -0.045 0.000 1.025 346 S CB -0.709 62.476 63.200 -0.026 0.000 0.902 346 S HN 0.789 nan 8.310 nan 0.000 0.440 347 T N 0.804 115.307 114.554 -0.084 0.000 2.904 347 T HA -0.022 4.328 4.350 0.000 0.000 0.267 347 T C 1.945 176.489 174.700 -0.261 0.000 1.059 347 T CA 1.137 63.149 62.100 -0.146 0.000 1.137 347 T CB -0.819 67.964 68.868 -0.141 0.000 0.879 347 T HN 0.345 nan 8.240 nan 0.000 0.467 348 V N 0.530 120.308 119.914 -0.227 0.000 2.379 348 V HA -0.056 4.064 4.120 0.000 0.000 0.245 348 V C 2.120 178.122 176.094 -0.154 0.000 1.044 348 V CA 1.913 64.085 62.300 -0.213 0.000 1.036 348 V CB -0.992 30.738 31.823 -0.155 0.000 0.664 348 V HN 0.172 nan 8.190 nan 0.000 0.453 349 D N 0.531 120.861 120.400 -0.116 0.000 2.123 349 D HA -0.131 4.509 4.640 0.000 0.000 0.196 349 D C 2.143 178.380 176.300 -0.105 0.000 0.992 349 D CA 1.729 55.674 54.000 -0.093 0.000 0.833 349 D CB -0.367 40.396 40.800 -0.061 0.000 0.954 349 D HN 0.453 nan 8.370 nan 0.000 0.455 350 L N 0.374 121.528 121.223 -0.114 0.000 2.083 350 L HA -0.133 4.207 4.340 0.000 0.000 0.209 350 L C 2.186 179.001 176.870 -0.093 0.000 1.083 350 L CA 0.914 55.688 54.840 -0.110 0.000 0.752 350 L CB -0.149 41.856 42.059 -0.091 0.000 0.899 350 L HN 0.062 nan 8.230 nan 0.000 0.433 351 I N -0.075 120.414 120.570 -0.136 0.000 2.226 351 I HA -0.297 3.873 4.170 0.000 0.000 0.245 351 I C 1.562 177.563 176.117 -0.193 0.000 1.100 351 I CA 1.371 62.596 61.300 -0.124 0.000 1.374 351 I CB -0.093 37.806 38.000 -0.169 0.000 1.057 351 I HN 0.147 nan 8.210 nan 0.000 0.413 352 K N -0.038 120.188 120.400 -0.289 0.000 2.596 352 K HA 0.026 4.346 4.320 0.000 0.000 0.211 352 K C -0.067 175.986 176.600 -0.911 0.000 1.046 352 K CA -0.143 55.753 56.287 -0.653 0.000 1.202 352 K CB -0.352 31.954 32.500 -0.323 0.000 0.925 352 K HN 0.159 nan 8.250 nan 0.000 0.486 353 H N 0.946 119.645 119.070 -0.618 0.000 3.232 353 H HA 0.018 4.574 4.556 0.000 0.000 0.254 353 H C -0.853 174.290 175.328 -0.307 0.000 1.213 353 H CA 0.191 56.019 56.048 -0.367 0.000 1.503 353 H CB -0.286 29.379 29.762 -0.161 0.000 1.563 353 H HN -0.003 nan 8.280 nan 0.000 0.490 354 Y N 0.000 120.160 120.300 -0.234 0.000 2.660 354 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 354 Y CA 0.000 57.977 58.100 -0.205 0.000 1.940 354 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758