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 3ffs_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNWIS XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX AYSNENLDNK GRLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IXXXXXXXXX IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITTS 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 0.000 174.699 174.700 -0.001 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 4 K N 2.255 122.654 120.400 -0.002 0.000 2.393 4 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 4 K C 0.656 177.254 176.600 -0.003 0.000 1.026 4 K CA -0.304 55.981 56.287 -0.003 0.000 1.064 4 K CB 0.217 32.715 32.500 -0.004 0.000 0.833 4 K HN 0.350 nan 8.250 nan 0.000 0.521 5 N N 2.088 120.786 118.700 -0.003 0.000 2.406 5 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 5 N C 0.714 176.222 175.510 -0.003 0.000 1.203 5 N CA 0.170 53.218 53.050 -0.004 0.000 0.945 5 N CB 0.630 39.115 38.487 -0.004 0.000 1.165 5 N HN 0.211 nan 8.380 nan 0.000 0.485 6 I N -0.080 120.488 120.570 -0.004 0.000 3.883 6 I HA 0.427 4.597 4.170 -0.000 0.000 0.326 6 I C 0.995 177.110 176.117 -0.003 0.000 1.283 6 I CA -0.281 61.017 61.300 -0.003 0.000 1.161 6 I CB 0.218 38.217 38.000 -0.002 0.000 1.012 6 I HN 0.408 nan 8.210 nan 0.000 0.421 7 G N 0.982 109.780 108.800 -0.004 0.000 2.332 7 G HA2 0.382 4.342 3.960 -0.000 0.000 0.265 7 G HA3 0.382 4.342 3.960 -0.000 0.000 0.265 7 G C -1.176 173.721 174.900 -0.004 0.000 1.329 7 G CA -0.328 44.770 45.100 -0.003 0.000 0.949 7 G HN 0.331 nan 8.290 nan 0.000 0.476 8 K N -0.761 119.637 120.400 -0.002 0.000 2.118 8 K HA 0.882 5.202 4.320 -0.000 0.000 0.254 8 K C 0.344 176.939 176.600 -0.009 0.000 0.961 8 K CA -0.016 56.269 56.287 -0.003 0.000 0.876 8 K CB 1.627 34.130 32.500 0.004 0.000 1.077 8 K HN 2.218 nan 8.250 nan 0.000 0.440 9 G N 1.515 110.305 108.800 -0.017 0.000 2.502 9 G HA2 0.560 4.520 3.960 -0.000 0.000 0.311 9 G HA3 0.560 4.520 3.960 -0.000 0.000 0.311 9 G C -0.610 174.264 174.900 -0.044 0.000 1.270 9 G CA -0.437 44.643 45.100 -0.034 0.000 0.948 9 G HN 0.516 nan 8.290 nan 0.000 0.487 10 L N 2.465 123.652 121.223 -0.060 0.000 2.309 10 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 10 L C 0.908 177.681 176.870 -0.161 0.000 1.036 10 L CA -0.765 54.028 54.840 -0.078 0.000 0.806 10 L CB 1.947 43.974 42.059 -0.053 0.000 1.220 10 L HN 0.641 nan 8.230 nan 0.000 0.429 11 T N -2.184 112.275 114.554 -0.158 0.000 2.876 11 T HA 0.401 4.751 4.350 -0.000 0.000 0.277 11 T C 1.091 175.647 174.700 -0.240 0.000 0.997 11 T CA -0.544 61.398 62.100 -0.264 0.000 0.966 11 T CB 0.590 69.369 68.868 -0.147 0.000 1.312 11 T HN 0.283 nan 8.240 nan 0.000 0.598 12 F N 1.276 121.193 119.950 -0.056 0.000 2.120 12 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 12 F C 3.042 178.824 175.800 -0.031 0.000 1.095 12 F CA 1.760 59.727 58.000 -0.054 0.000 1.249 12 F CB -0.695 38.284 39.000 -0.036 0.000 0.995 12 F HN 0.772 nan 8.300 nan 0.000 0.480 13 E N -0.140 120.157 120.200 0.163 0.000 2.445 13 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 13 E C 0.898 177.533 176.600 0.060 0.000 1.069 13 E CA 0.802 57.267 56.400 0.109 0.000 0.871 13 E CB -0.888 28.873 29.700 0.102 0.000 0.991 13 E HN 0.401 nan 8.360 nan 0.000 0.481 14 D N -0.644 119.776 120.400 0.033 0.000 2.349 14 D HA 0.224 4.864 4.640 -0.000 0.000 0.214 14 D C 0.424 176.749 176.300 0.042 0.000 1.063 14 D CA 0.106 54.121 54.000 0.025 0.000 0.847 14 D CB 0.748 41.550 40.800 0.003 0.000 0.933 14 D HN 0.442 nan 8.370 nan 0.000 0.513 15 I N 0.636 121.227 120.570 0.035 0.000 2.892 15 I HA 0.370 4.540 4.170 -0.000 0.000 0.306 15 I C -1.137 175.016 176.117 0.061 0.000 1.078 15 I CA -0.991 60.334 61.300 0.043 0.000 1.032 15 I CB 2.724 40.656 38.000 -0.114 0.000 1.229 15 I HN -0.304 nan 8.210 nan 0.000 0.435 16 L N 4.386 125.663 121.223 0.090 0.000 2.493 16 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 16 L C -0.844 176.081 176.870 0.092 0.000 0.954 16 L CA -0.192 54.683 54.840 0.058 0.000 0.844 16 L CB 2.124 44.203 42.059 0.034 0.000 1.302 16 L HN 0.372 nan 8.230 nan 0.000 0.405 17 L N 4.005 125.263 121.223 0.058 0.000 2.397 17 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 17 L C -0.273 176.629 176.870 0.054 0.000 1.148 17 L CA -0.693 54.199 54.840 0.086 0.000 0.825 17 L CB 1.383 43.483 42.059 0.069 0.000 1.117 17 L HN 0.262 nan 8.230 nan 0.000 0.456 18 V N 4.575 124.538 119.914 0.083 0.000 2.383 18 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 18 V C -1.934 174.204 176.094 0.074 0.000 1.036 18 V CA -1.611 60.725 62.300 0.061 0.000 0.889 18 V CB 1.417 33.274 31.823 0.057 0.000 0.985 18 V HN 0.628 nan 8.190 nan 0.000 0.459 19 P HA 0.170 nan 4.420 nan 0.000 0.266 19 P C -0.810 176.551 177.300 0.101 0.000 1.195 19 P CA 0.068 63.239 63.100 0.119 0.000 0.768 19 P CB 0.515 32.298 31.700 0.140 0.000 0.838 20 N N 0.199 118.965 118.700 0.111 0.000 2.453 20 N HA 0.295 5.035 4.740 -0.000 0.000 0.290 20 N C -1.074 174.515 175.510 0.131 0.000 1.250 20 N CA -0.762 52.359 53.050 0.118 0.000 0.815 20 N CB 0.424 38.984 38.487 0.122 0.000 1.381 20 N HN 0.387 nan 8.380 nan 0.000 0.510 21 Y N 0.696 121.013 120.300 0.028 0.000 2.881 21 Y HA -0.010 4.540 4.550 -0.000 0.000 0.335 21 Y C 0.058 175.965 175.900 0.011 0.000 1.263 21 Y CA 0.776 58.886 58.100 0.017 0.000 1.572 21 Y CB 0.176 38.643 38.460 0.012 0.000 1.237 21 Y HN 0.280 nan 8.280 nan 0.000 0.568 22 S N 4.693 120.383 115.700 -0.017 0.000 2.513 22 S HA 0.415 4.885 4.470 -0.000 0.000 0.299 22 S C -0.386 174.258 174.600 0.073 0.000 1.087 22 S CA -0.662 57.585 58.200 0.079 0.000 1.012 22 S CB 1.295 64.480 63.200 -0.024 0.000 1.044 22 S HN 0.845 nan 8.310 nan 0.000 0.485 23 E N 1.650 121.931 120.200 0.134 0.000 2.862 23 E HA 0.205 4.555 4.350 -0.000 0.000 0.204 23 E C -1.014 175.612 176.600 0.043 0.000 0.966 23 E CA -0.071 56.393 56.400 0.106 0.000 1.257 23 E CB 1.335 31.142 29.700 0.179 0.000 1.053 23 E HN 0.511 nan 8.360 nan 0.000 0.487 24 V N -1.150 118.774 119.914 0.017 0.000 2.709 24 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 24 V C -0.419 175.657 176.094 -0.031 0.000 1.062 24 V CA -1.169 61.129 62.300 -0.005 0.000 0.901 24 V CB 1.981 33.803 31.823 -0.002 0.000 1.003 24 V HN -0.050 nan 8.190 nan 0.000 0.425 25 L N 4.854 126.055 121.223 -0.037 0.000 2.421 25 L HA 0.522 4.862 4.340 -0.000 0.000 0.263 25 L C -1.065 175.776 176.870 -0.050 0.000 1.122 25 L CA -1.808 52.999 54.840 -0.056 0.000 0.804 25 L CB 1.152 43.181 42.059 -0.051 0.000 1.150 25 L HN 0.416 nan 8.230 nan 0.000 0.457 26 P HA -0.273 nan 4.420 nan 0.000 0.219 26 P C 1.340 178.616 177.300 -0.039 0.000 1.159 26 P CA 2.163 65.232 63.100 -0.051 0.000 0.944 26 P CB 0.010 31.674 31.700 -0.060 0.000 0.792 27 R N -0.149 120.332 120.500 -0.033 0.000 2.159 27 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 27 R C 1.895 178.185 176.300 -0.016 0.000 1.131 27 R CA 1.630 57.718 56.100 -0.019 0.000 0.982 27 R CB -1.530 28.763 30.300 -0.011 0.000 0.868 27 R HN 0.246 nan 8.270 nan 0.000 0.453 28 E N 0.439 120.628 120.200 -0.020 0.000 2.358 28 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 28 E C -0.285 176.305 176.600 -0.017 0.000 1.010 28 E CA 0.256 56.646 56.400 -0.016 0.000 0.856 28 E CB 0.439 30.130 29.700 -0.016 0.000 0.795 28 E HN 0.078 nan 8.360 nan 0.000 0.504 29 V N 0.792 120.693 119.914 -0.022 0.000 2.732 29 V HA 0.068 4.187 4.120 -0.000 0.000 0.297 29 V C 0.295 176.371 176.094 -0.028 0.000 1.060 29 V CA -0.367 61.917 62.300 -0.027 0.000 1.038 29 V CB 1.681 33.486 31.823 -0.030 0.000 1.003 29 V HN 0.002 nan 8.190 nan 0.000 0.481 30 S N 3.658 119.337 115.700 -0.036 0.000 2.489 30 S HA 0.457 4.927 4.470 -0.000 0.000 0.277 30 S C 0.227 174.796 174.600 -0.052 0.000 1.230 30 S CA -0.596 57.579 58.200 -0.041 0.000 1.053 30 S CB 0.205 63.377 63.200 -0.047 0.000 0.955 30 S HN 0.591 nan 8.310 nan 0.000 0.488 31 L N 3.825 125.023 121.223 -0.042 0.000 2.965 31 L HA 0.376 4.716 4.340 -0.000 0.000 0.254 31 L C 0.618 177.463 176.870 -0.041 0.000 1.220 31 L CA -0.053 54.760 54.840 -0.044 0.000 1.023 31 L CB 0.128 42.168 42.059 -0.031 0.000 1.355 31 L HN 0.607 nan 8.230 nan 0.000 0.545 32 E N 0.689 120.862 120.200 -0.046 0.000 2.331 32 E HA 0.344 4.694 4.350 -0.000 0.000 0.272 32 E C -0.262 176.307 176.600 -0.052 0.000 1.036 32 E CA 0.172 56.550 56.400 -0.037 0.000 0.864 32 E CB 2.118 31.800 29.700 -0.029 0.000 1.035 32 E HN -0.049 nan 8.360 nan 0.000 0.408 33 T N 0.413 114.951 114.554 -0.028 0.000 2.681 33 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 33 T C -1.536 173.173 174.700 0.015 0.000 1.157 33 T CA -0.549 61.539 62.100 -0.019 0.000 1.025 33 T CB 1.274 70.139 68.868 -0.005 0.000 1.441 33 T HN 0.368 nan 8.240 nan 0.000 0.504 34 K N 1.257 121.686 120.400 0.047 0.000 2.206 34 K HA 0.718 5.037 4.320 -0.000 0.000 0.264 34 K C 0.507 177.147 176.600 0.066 0.000 0.967 34 K CA -0.473 55.849 56.287 0.058 0.000 0.844 34 K CB 1.076 33.622 32.500 0.077 0.000 1.099 34 K HN 0.538 nan 8.250 nan 0.000 0.441 35 L N 1.507 122.759 121.223 0.048 0.000 2.127 35 L HA 0.156 4.496 4.340 -0.000 0.000 0.203 35 L C 1.083 177.979 176.870 0.044 0.000 1.080 35 L CA 2.637 57.503 54.840 0.044 0.000 0.768 35 L CB 0.033 42.110 42.059 0.030 0.000 0.924 35 L HN 0.968 nan 8.230 nan 0.000 0.444 36 T N -5.871 108.707 114.554 0.040 0.000 2.693 36 T HA 0.506 4.856 4.350 -0.000 0.000 0.278 36 T C 1.086 175.812 174.700 0.044 0.000 0.994 36 T CA -0.081 62.041 62.100 0.037 0.000 1.033 36 T CB 0.860 69.742 68.868 0.024 0.000 1.342 36 T HN -0.013 nan 8.240 nan 0.000 0.538 37 K N 0.695 121.119 120.400 0.040 0.000 2.032 37 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 37 K C 1.902 178.523 176.600 0.036 0.000 1.048 37 K CA 2.321 58.634 56.287 0.044 0.000 0.927 37 K CB -1.638 30.887 32.500 0.040 0.000 0.712 37 K HN 0.685 nan 8.250 nan 0.000 0.441 38 N N -0.194 118.522 118.700 0.027 0.000 2.305 38 N HA 0.044 4.783 4.740 -0.000 0.000 0.179 38 N C 0.730 176.253 175.510 0.021 0.000 1.019 38 N CA 0.745 53.808 53.050 0.022 0.000 0.869 38 N CB -0.333 38.165 38.487 0.017 0.000 1.000 38 N HN 0.275 nan 8.380 nan 0.000 0.431 39 V N 1.318 121.244 119.914 0.021 0.000 2.834 39 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 39 V C 0.414 176.522 176.094 0.023 0.000 1.066 39 V CA -0.457 61.855 62.300 0.019 0.000 1.052 39 V CB 1.323 33.157 31.823 0.017 0.000 1.021 39 V HN 0.415 nan 8.190 nan 0.000 0.480 40 S N 3.456 119.168 115.700 0.020 0.000 2.556 40 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 40 S C -1.273 173.336 174.600 0.016 0.000 1.135 40 S CA -0.950 57.262 58.200 0.020 0.000 0.858 40 S CB 1.396 64.606 63.200 0.018 0.000 1.114 40 S HN 0.450 nan 8.310 nan 0.000 0.468 41 L N 1.578 122.810 121.223 0.016 0.000 2.331 41 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 41 L C 0.742 177.616 176.870 0.007 0.000 1.022 41 L CA -0.941 53.907 54.840 0.012 0.000 0.812 41 L CB 1.230 43.297 42.059 0.015 0.000 1.257 41 L HN 0.655 nan 8.230 nan 0.000 0.435 42 K N 1.505 121.910 120.400 0.008 0.000 2.284 42 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 42 K C -0.091 176.510 176.600 0.001 0.000 1.048 42 K CA 0.564 56.855 56.287 0.006 0.000 0.987 42 K CB 0.149 32.658 32.500 0.015 0.000 0.800 42 K HN 0.590 nan 8.250 nan 0.000 0.486 43 I N -2.708 117.864 120.570 0.003 0.000 2.533 43 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 43 I C -2.730 173.387 176.117 0.001 0.000 1.056 43 I CA -2.868 58.430 61.300 -0.002 0.000 1.057 43 I CB 2.632 40.631 38.000 -0.001 0.000 1.240 43 I HN -0.255 nan 8.210 nan 0.000 0.423 44 P HA 0.362 nan 4.420 nan 0.000 0.237 44 P C -1.100 176.207 177.300 0.012 0.000 1.788 44 P CA 0.174 63.282 63.100 0.013 0.000 1.061 44 P CB -0.165 31.548 31.700 0.021 0.000 1.967 45 L N 2.721 123.948 121.223 0.006 0.000 2.482 45 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 45 L C -0.245 176.624 176.870 -0.001 0.000 0.967 45 L CA -0.637 54.203 54.840 -0.001 0.000 0.851 45 L CB 2.222 44.275 42.059 -0.010 0.000 1.242 45 L HN 0.020 nan 8.230 nan 0.000 0.404 46 I N 2.225 122.795 120.570 0.001 0.000 2.354 46 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 46 I C 0.623 176.736 176.117 -0.006 0.000 0.989 46 I CA -0.364 60.936 61.300 0.001 0.000 1.188 46 I CB 2.103 40.108 38.000 0.009 0.000 1.342 46 I HN 0.627 nan 8.210 nan 0.000 0.457 47 S N 4.160 119.853 115.700 -0.012 0.000 2.576 47 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 47 S C 0.288 174.885 174.600 -0.005 0.000 1.339 47 S CA -0.720 57.470 58.200 -0.016 0.000 1.039 47 S CB 1.225 64.410 63.200 -0.025 0.000 0.902 47 S HN 0.552 nan 8.310 nan 0.000 0.516 48 S N 0.771 116.466 115.700 -0.007 0.000 2.617 48 S HA 0.488 4.958 4.470 -0.000 0.000 0.255 48 S C 0.889 175.502 174.600 0.023 0.000 1.318 48 S CA -0.064 58.138 58.200 0.004 0.000 0.978 48 S CB 0.284 63.481 63.200 -0.005 0.000 0.961 48 S HN 1.140 nan 8.310 nan 0.000 0.582 49 A N 0.836 123.678 122.820 0.036 0.000 2.827 49 A HA 0.426 4.746 4.320 -0.000 0.000 0.300 49 A C 0.035 177.673 177.584 0.090 0.000 1.237 49 A CA -0.429 51.652 52.037 0.074 0.000 0.964 49 A CB -0.567 18.469 19.000 0.060 0.000 1.143 49 A HN 0.667 nan 8.150 nan 0.000 0.554 50 M N 0.252 119.875 119.600 0.038 0.000 2.314 50 M HA 0.263 4.743 4.480 -0.000 0.000 0.342 50 M C 0.602 176.827 176.300 -0.124 0.000 1.171 50 M CA -0.691 54.602 55.300 -0.010 0.000 1.098 50 M CB 0.806 33.386 32.600 -0.034 0.000 1.559 50 M HN 0.334 nan 8.290 nan 0.000 0.459 51 D N -0.656 119.601 120.400 -0.238 0.000 2.350 51 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 51 D C 1.457 177.517 176.300 -0.401 0.000 0.968 51 D CA 1.259 54.867 54.000 -0.653 0.000 0.894 51 D CB -0.682 39.886 40.800 -0.388 0.000 0.909 51 D HN 0.796 nan 8.370 nan 0.000 0.520 52 T N -3.144 111.286 114.554 -0.207 0.000 3.086 52 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 52 T C 1.234 175.871 174.700 -0.106 0.000 1.074 52 T CA 0.290 62.311 62.100 -0.131 0.000 0.988 52 T CB 0.334 69.149 68.868 -0.089 0.000 0.988 52 T HN 0.108 nan 8.240 nan 0.000 0.530 53 V N -0.151 119.697 119.914 -0.110 0.000 3.261 53 V HA 0.389 4.509 4.120 -0.000 0.000 0.212 53 V C -0.210 175.855 176.094 -0.049 0.000 1.381 53 V CA 0.491 62.748 62.300 -0.072 0.000 1.322 53 V CB 0.924 32.711 31.823 -0.059 0.000 1.188 53 V HN 0.419 nan 8.190 nan 0.000 0.520 54 T N 2.314 116.858 114.554 -0.017 0.000 2.821 54 T HA 0.621 4.971 4.350 -0.000 0.000 0.307 54 T C -0.513 174.267 174.700 0.134 0.000 1.034 54 T CA -0.094 62.025 62.100 0.032 0.000 0.953 54 T CB 1.455 70.344 68.868 0.035 0.000 0.968 54 T HN 0.576 nan 8.240 nan 0.000 0.462 55 E N 0.676 120.927 120.200 0.086 0.000 2.493 55 E HA 0.294 4.644 4.350 -0.000 0.000 0.243 55 E C 1.274 177.900 176.600 0.043 0.000 0.875 55 E CA -0.929 55.552 56.400 0.135 0.000 0.872 55 E CB 0.847 30.647 29.700 0.166 0.000 1.476 55 E HN 0.729 nan 8.360 nan 0.000 0.394 56 H N -0.166 118.932 119.070 0.046 0.000 2.319 56 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 56 H C 1.923 177.237 175.328 -0.023 0.000 1.097 56 H CA 2.190 58.247 56.048 0.014 0.000 1.285 56 H CB -0.905 28.887 29.762 0.050 0.000 1.368 56 H HN 0.357 nan 8.280 nan 0.000 0.495 57 L N 0.703 121.435 121.223 -0.818 0.000 2.141 57 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 57 L C 2.901 179.615 176.870 -0.260 0.000 1.094 57 L CA 2.441 56.965 54.840 -0.528 0.000 0.763 57 L CB -1.455 40.327 42.059 -0.461 0.000 0.908 57 L HN 0.512 nan 8.230 nan 0.000 0.437 58 M N 0.109 119.594 119.600 -0.192 0.000 2.288 58 M HA 0.292 4.772 4.480 -0.000 0.000 0.266 58 M C 2.320 178.552 176.300 -0.114 0.000 1.072 58 M CA 1.533 56.759 55.300 -0.123 0.000 1.132 58 M CB -0.477 32.074 32.600 -0.081 0.000 1.386 58 M HN 0.341 nan 8.290 nan 0.000 0.432 59 A N -0.798 121.958 122.820 -0.107 0.000 2.172 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 59 A C 2.075 179.571 177.584 -0.146 0.000 1.154 59 A CA 1.477 53.460 52.037 -0.091 0.000 0.701 59 A CB -0.918 18.052 19.000 -0.050 0.000 0.789 59 A HN 0.393 nan 8.150 nan 0.000 0.465 60 V N -0.890 118.881 119.914 -0.238 0.000 2.374 60 V HA -0.026 4.094 4.120 -0.000 0.000 0.241 60 V C 2.706 178.661 176.094 -0.233 0.000 1.034 60 V CA 1.757 63.839 62.300 -0.363 0.000 1.037 60 V CB -0.769 30.597 31.823 -0.762 0.000 0.682 60 V HN 0.546 nan 8.190 nan 0.000 0.463 61 G N -0.768 107.918 108.800 -0.190 0.000 2.471 61 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 61 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 61 G C 1.502 176.353 174.900 -0.082 0.000 1.125 61 G CA 0.638 45.663 45.100 -0.124 0.000 0.775 61 G HN 0.273 nan 8.290 nan 0.000 0.548 62 M N 1.084 120.637 119.600 -0.077 0.000 2.123 62 M HA 0.133 4.613 4.480 -0.000 0.000 0.263 62 M C 2.933 179.216 176.300 -0.029 0.000 1.069 62 M CA 1.314 56.586 55.300 -0.047 0.000 1.133 62 M CB -1.107 31.466 32.600 -0.045 0.000 1.356 62 M HN 0.290 nan 8.290 nan 0.000 0.415 63 A N 0.174 122.972 122.820 -0.036 0.000 2.067 63 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 63 A C 2.468 180.076 177.584 0.040 0.000 1.156 63 A CA 1.797 53.829 52.037 -0.008 0.000 0.683 63 A CB -0.792 18.192 19.000 -0.027 0.000 0.808 63 A HN 0.481 nan 8.150 nan 0.000 0.455 64 R N -0.776 119.754 120.500 0.051 0.000 2.066 64 R HA 0.177 4.517 4.340 -0.000 0.000 0.232 64 R C 2.296 178.633 176.300 0.061 0.000 1.131 64 R CA 1.942 58.123 56.100 0.136 0.000 0.955 64 R CB -1.972 28.338 30.300 0.017 0.000 0.851 64 R HN 1.095 nan 8.270 nan 0.000 0.432 65 L N -0.929 120.297 121.223 0.006 0.000 2.599 65 L HA 0.572 4.912 4.340 -0.000 0.000 0.230 65 L C 2.194 179.078 176.870 0.023 0.000 1.141 65 L CA 1.620 56.464 54.840 0.007 0.000 0.877 65 L CB -1.039 41.019 42.059 -0.003 0.000 1.009 65 L HN 1.131 nan 8.230 nan 0.000 0.447 66 G N -3.054 105.763 108.800 0.028 0.000 2.699 66 G HA2 0.092 4.052 3.960 -0.000 0.000 0.198 66 G HA3 0.092 4.052 3.960 -0.000 0.000 0.198 66 G C 0.878 175.788 174.900 0.016 0.000 1.033 66 G CA 0.258 45.373 45.100 0.026 0.000 0.728 66 G HN 1.447 nan 8.290 nan 0.000 0.484 67 G N -0.325 108.480 108.800 0.008 0.000 2.975 67 G HA2 0.720 4.680 3.960 -0.000 0.000 0.159 67 G HA3 0.720 4.680 3.960 -0.000 0.000 0.159 67 G C -0.163 174.737 174.900 -0.001 0.000 1.525 67 G CA 0.162 45.264 45.100 0.003 0.000 1.075 67 G HN 1.096 nan 8.290 nan 0.000 0.574 68 I N -2.455 118.112 120.570 -0.005 0.000 3.263 68 I HA 0.654 4.824 4.170 -0.000 0.000 0.314 68 I C -0.784 175.325 176.117 -0.013 0.000 1.269 68 I CA -0.841 60.454 61.300 -0.009 0.000 0.942 68 I CB 2.328 40.328 38.000 -0.000 0.000 1.305 68 I HN 0.783 nan 8.210 nan 0.000 0.474 69 G N 3.458 112.250 108.800 -0.015 0.000 2.667 69 G HA2 0.701 4.661 3.960 -0.000 0.000 0.298 69 G HA3 0.701 4.661 3.960 -0.000 0.000 0.298 69 G C -1.944 172.955 174.900 -0.001 0.000 1.377 69 G CA -0.394 44.699 45.100 -0.012 0.000 0.964 69 G HN 0.452 nan 8.290 nan 0.000 0.493 70 I N 2.599 123.175 120.570 0.010 0.000 2.410 70 I HA 0.275 4.444 4.170 -0.000 0.000 0.286 70 I C -0.080 176.059 176.117 0.037 0.000 1.009 70 I CA -0.882 60.429 61.300 0.018 0.000 1.111 70 I CB 1.825 39.836 38.000 0.017 0.000 1.262 70 I HN 0.236 nan 8.210 nan 0.000 0.443 71 I N 5.852 126.440 120.570 0.030 0.000 2.598 71 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 71 I C 0.694 176.825 176.117 0.022 0.000 1.140 71 I CA -0.099 61.225 61.300 0.039 0.000 1.420 71 I CB -0.542 37.452 38.000 -0.010 0.000 1.387 71 I HN 0.664 nan 8.210 nan 0.000 0.553 72 H N 5.061 124.137 119.070 0.011 0.000 2.871 72 H HA 0.109 4.665 4.556 -0.000 0.000 0.355 72 H C 0.849 176.186 175.328 0.015 0.000 1.092 72 H CA -0.393 55.661 56.048 0.011 0.000 1.420 72 H CB 0.543 30.312 29.762 0.011 0.000 1.400 72 H HN 0.611 nan 8.280 nan 0.000 0.604 73 K N 1.785 122.170 120.400 -0.025 0.000 2.400 73 K HA -0.071 4.249 4.320 -0.000 0.000 0.194 73 K C 0.468 177.044 176.600 -0.040 0.000 1.033 73 K CA 0.640 56.886 56.287 -0.069 0.000 1.021 73 K CB 0.079 32.572 32.500 -0.012 0.000 0.808 73 K HN 0.571 nan 8.250 nan 0.000 0.505 74 N N 2.102 120.865 118.700 0.105 0.000 2.991 74 N HA 0.002 4.742 4.740 -0.000 0.000 0.324 74 N C -0.638 174.944 175.510 0.119 0.000 1.208 74 N CA 0.079 53.229 53.050 0.167 0.000 1.190 74 N CB -0.319 38.329 38.487 0.268 0.000 1.443 74 N HN 0.452 nan 8.380 nan 0.000 0.542 75 M N -2.234 117.373 119.600 0.011 0.000 3.147 75 M HA 0.331 4.811 4.480 -0.000 0.000 0.276 75 M C -1.443 174.850 176.300 -0.012 0.000 1.211 75 M CA -1.226 54.075 55.300 0.002 0.000 0.820 75 M CB 0.785 33.356 32.600 -0.048 0.000 1.621 75 M HN 0.006 nan 8.290 nan 0.000 0.507 76 D N 0.554 120.951 120.400 -0.005 0.000 2.371 76 D HA 0.291 4.931 4.640 -0.000 0.000 0.242 76 D C 0.768 177.058 176.300 -0.018 0.000 1.218 76 D CA -0.364 53.633 54.000 -0.006 0.000 0.945 76 D CB 0.812 41.614 40.800 0.002 0.000 1.137 76 D HN 0.719 nan 8.370 nan 0.000 0.464 77 M N 0.124 119.717 119.600 -0.013 0.000 2.059 77 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 77 M C 2.515 178.806 176.300 -0.015 0.000 1.072 77 M CA 2.485 57.776 55.300 -0.015 0.000 1.117 77 M CB -1.039 31.556 32.600 -0.009 0.000 1.320 77 M HN 0.767 nan 8.290 nan 0.000 0.408 78 E N 0.436 120.630 120.200 -0.009 0.000 2.150 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 78 E C 1.857 178.452 176.600 -0.008 0.000 0.985 78 E CA 1.724 58.120 56.400 -0.007 0.000 0.814 78 E CB -0.955 28.743 29.700 -0.003 0.000 0.752 78 E HN 0.733 nan 8.360 nan 0.000 0.466 79 S N -0.614 115.080 115.700 -0.009 0.000 2.446 79 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 79 S C 2.238 176.829 174.600 -0.015 0.000 1.016 79 S CA 1.097 59.293 58.200 -0.007 0.000 0.943 79 S CB 0.072 63.273 63.200 0.003 0.000 0.786 79 S HN 0.577 nan 8.310 nan 0.000 0.508 80 Q N 1.053 120.833 119.800 -0.034 0.000 2.079 80 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 80 Q C 2.004 177.989 176.000 -0.024 0.000 0.974 80 Q CA 1.670 57.444 55.803 -0.049 0.000 0.840 80 Q CB -0.336 28.355 28.738 -0.078 0.000 0.898 80 Q HN 0.494 nan 8.270 nan 0.000 0.430 81 V N 1.736 121.639 119.914 -0.018 0.000 2.392 81 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 81 V C 1.746 177.838 176.094 -0.003 0.000 1.059 81 V CA 2.043 64.338 62.300 -0.008 0.000 1.051 81 V CB -0.716 31.103 31.823 -0.007 0.000 0.658 81 V HN 0.417 nan 8.190 nan 0.000 0.455 82 N N -0.254 118.442 118.700 -0.006 0.000 2.216 82 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 82 N C 1.856 177.361 175.510 -0.010 0.000 1.017 82 N CA 0.936 53.980 53.050 -0.009 0.000 0.861 82 N CB -0.199 38.279 38.487 -0.016 0.000 0.986 82 N HN 0.450 nan 8.380 nan 0.000 0.428 83 E N 0.175 120.378 120.200 0.004 0.000 2.107 83 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 83 E C 2.015 178.647 176.600 0.053 0.000 0.982 83 E CA 0.365 56.791 56.400 0.044 0.000 0.809 83 E CB -0.356 29.391 29.700 0.079 0.000 0.756 83 E HN 0.119 nan 8.360 nan 0.000 0.459 84 V N 2.025 121.954 119.914 0.026 0.000 2.237 84 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 84 V C 2.507 178.619 176.094 0.030 0.000 1.046 84 V CA 2.066 64.379 62.300 0.022 0.000 1.007 84 V CB -0.657 31.172 31.823 0.008 0.000 0.638 84 V HN 0.278 nan 8.190 nan 0.000 0.445 85 L N -1.454 119.784 121.223 0.025 0.000 2.549 85 L HA 0.001 4.341 4.340 -0.000 0.000 0.229 85 L C 1.962 178.865 176.870 0.055 0.000 1.158 85 L CA 1.641 56.501 54.840 0.033 0.000 0.842 85 L CB -0.932 41.139 42.059 0.021 0.000 0.952 85 L HN 0.117 nan 8.230 nan 0.000 0.452 86 K N -0.054 120.381 120.400 0.059 0.000 2.167 86 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 86 K C 1.803 178.521 176.600 0.197 0.000 1.052 86 K CA 1.147 57.498 56.287 0.106 0.000 0.956 86 K CB 0.088 32.598 32.500 0.016 0.000 0.735 86 K HN 0.343 nan 8.250 nan 0.000 0.451 87 V N 1.077 121.055 119.914 0.107 0.000 2.599 87 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 87 V C 2.388 178.512 176.094 0.050 0.000 1.046 87 V CA 1.898 64.211 62.300 0.022 0.000 1.065 87 V CB -0.261 31.537 31.823 -0.041 0.000 0.703 87 V HN 0.266 nan 8.190 nan 0.000 0.464 88 K N 0.330 120.765 120.400 0.059 0.000 2.519 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.196 88 K C 0.868 177.524 176.600 0.093 0.000 1.041 88 K CA 1.495 57.817 56.287 0.057 0.000 0.954 88 K CB -0.845 31.679 32.500 0.039 0.000 0.774 88 K HN 0.631 nan 8.250 nan 0.000 0.480 89 N N -0.340 118.455 118.700 0.158 0.000 2.886 89 N HA 0.250 4.990 4.740 -0.000 0.000 0.285 89 N C -1.767 173.952 175.510 0.349 0.000 1.706 89 N CA -0.539 52.622 53.050 0.185 0.000 0.904 89 N CB 0.353 38.914 38.487 0.124 0.000 1.224 89 N HN 0.452 nan 8.380 nan 0.000 0.488 90 W N 2.105 123.408 121.300 0.005 0.000 2.351 90 W HA 0.479 5.139 4.660 -0.000 0.000 0.320 90 W C -0.806 175.699 176.519 -0.023 0.000 0.947 90 W CA -0.655 56.694 57.345 0.007 0.000 1.565 90 W CB 0.094 29.572 29.460 0.031 0.000 1.409 90 W HN 0.086 nan 8.180 nan 0.000 0.399 91 I N 2.368 122.938 120.570 0.000 0.000 2.441 91 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 91 I C 0.862 176.910 176.117 -0.116 0.000 0.994 91 I CA -0.496 60.780 61.300 -0.040 0.000 1.144 91 I CB 1.657 39.642 38.000 -0.026 0.000 1.314 91 I HN 0.199 nan 8.210 nan 0.000 0.445 124 Y N 0.724 121.042 120.300 0.030 0.000 2.163 124 Y HA 0.132 4.682 4.550 -0.000 0.000 0.288 124 Y C 2.551 178.465 175.900 0.024 0.000 1.112 124 Y CA 2.703 60.823 58.100 0.033 0.000 1.104 124 Y CB -0.080 38.407 38.460 0.044 0.000 1.016 124 Y HN 1.362 nan 8.280 nan 0.000 0.497 125 S N -0.712 115.109 115.700 0.201 0.000 2.083 125 S HA -0.352 4.118 4.470 -0.000 0.000 0.220 125 S C 1.159 175.814 174.600 0.091 0.000 1.119 125 S CA 1.934 60.200 58.200 0.109 0.000 1.692 125 S CB -1.520 61.722 63.200 0.071 0.000 2.260 125 S HN 0.600 nan 8.310 nan 0.000 0.584 126 N N 2.111 120.873 118.700 0.102 0.000 2.205 126 N HA 0.169 4.909 4.740 -0.000 0.000 0.201 126 N C -0.205 175.361 175.510 0.094 0.000 1.128 126 N CA 0.665 53.761 53.050 0.078 0.000 0.867 126 N CB 0.338 38.859 38.487 0.056 0.000 0.996 126 N HN 0.919 nan 8.380 nan 0.000 0.503 127 E N 0.523 120.813 120.200 0.149 0.000 2.529 127 E HA -0.069 4.281 4.350 -0.000 0.000 0.259 127 E C -0.208 176.434 176.600 0.069 0.000 0.966 127 E CA 0.206 56.696 56.400 0.149 0.000 0.937 127 E CB 0.364 30.163 29.700 0.163 0.000 0.923 127 E HN -0.051 nan 8.360 nan 0.000 0.468 128 N N 4.569 123.300 118.700 0.052 0.000 2.415 128 N HA 0.153 4.893 4.740 -0.000 0.000 0.246 128 N C -0.998 174.522 175.510 0.016 0.000 1.078 128 N CA -0.179 52.887 53.050 0.028 0.000 0.942 128 N CB 0.392 38.891 38.487 0.020 0.000 1.140 128 N HN 0.464 nan 8.380 nan 0.000 0.501 129 L N 2.175 123.405 121.223 0.012 0.000 2.330 129 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 129 L C 0.900 177.773 176.870 0.005 0.000 1.013 129 L CA -1.038 53.804 54.840 0.004 0.000 0.816 129 L CB 1.514 43.571 42.059 -0.003 0.000 1.287 129 L HN 0.496 nan 8.230 nan 0.000 0.435 130 D N 0.096 120.499 120.400 0.005 0.000 2.360 130 D HA 0.014 4.654 4.640 -0.000 0.000 0.289 130 D C 0.349 176.652 176.300 0.006 0.000 1.183 130 D CA -0.297 53.707 54.000 0.006 0.000 1.082 130 D CB 0.195 40.999 40.800 0.007 0.000 1.146 130 D HN 0.287 nan 8.370 nan 0.000 0.545 131 N N -0.998 117.706 118.700 0.006 0.000 2.422 131 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 131 N C 0.793 176.306 175.510 0.005 0.000 1.080 131 N CA 0.388 53.442 53.050 0.005 0.000 0.893 131 N CB 0.229 38.719 38.487 0.006 0.000 0.973 131 N HN 0.270 nan 8.380 nan 0.000 0.456 132 K N -0.950 119.453 120.400 0.005 0.000 2.358 132 K HA 0.289 4.609 4.320 -0.000 0.000 0.200 132 K C 0.671 177.272 176.600 0.003 0.000 1.030 132 K CA 0.250 56.540 56.287 0.004 0.000 1.097 132 K CB 0.632 33.136 32.500 0.007 0.000 0.862 132 K HN 0.049 nan 8.250 nan 0.000 0.534 133 G N 1.539 110.339 108.800 0.001 0.000 2.182 133 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 133 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 133 G C 0.202 175.098 174.900 -0.006 0.000 1.042 133 G CA 0.561 45.658 45.100 -0.004 0.000 0.775 133 G HN 0.654 nan 8.290 nan 0.000 0.501 134 R N -0.514 119.987 120.500 0.002 0.000 2.758 134 R HA 0.901 5.241 4.340 -0.000 0.000 0.265 134 R C 0.673 176.977 176.300 0.005 0.000 1.016 134 R CA -0.352 55.755 56.100 0.011 0.000 1.040 134 R CB 0.623 30.938 30.300 0.024 0.000 1.152 134 R HN 0.670 nan 8.270 nan 0.000 0.503 135 L N 2.501 123.728 121.223 0.007 0.000 2.485 135 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 135 L C 0.609 177.473 176.870 -0.010 0.000 1.207 135 L CA -0.193 54.642 54.840 -0.009 0.000 0.855 135 L CB 0.605 42.640 42.059 -0.039 0.000 1.114 135 L HN 0.625 nan 8.230 nan 0.000 0.485 136 R N 2.538 123.032 120.500 -0.011 0.000 2.340 136 R HA 0.468 4.808 4.340 -0.000 0.000 0.300 136 R C -0.906 175.385 176.300 -0.014 0.000 1.069 136 R CA -0.331 55.765 56.100 -0.007 0.000 0.984 136 R CB 1.240 31.540 30.300 -0.000 0.000 1.003 136 R HN 0.335 nan 8.270 nan 0.000 0.459 137 V N 0.956 120.866 119.914 -0.008 0.000 2.841 137 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 137 V C 0.366 176.459 176.094 -0.001 0.000 1.090 137 V CA -1.113 61.183 62.300 -0.008 0.000 0.930 137 V CB 2.265 34.084 31.823 -0.005 0.000 1.014 137 V HN 0.890 nan 8.190 nan 0.000 0.425 138 G N 1.286 110.085 108.800 -0.000 0.000 2.453 138 G HA2 0.879 4.839 3.960 -0.000 0.000 0.323 138 G HA3 0.879 4.839 3.960 -0.000 0.000 0.323 138 G C -0.865 174.037 174.900 0.002 0.000 1.198 138 G CA -0.275 44.827 45.100 0.002 0.000 0.959 138 G HN 1.246 nan 8.290 nan 0.000 0.482 139 A N -0.338 122.482 122.820 0.000 0.000 2.469 139 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 139 A C -0.233 177.349 177.584 -0.004 0.000 1.098 139 A CA -0.205 51.830 52.037 -0.004 0.000 0.737 139 A CB 1.704 20.698 19.000 -0.011 0.000 1.312 139 A HN 1.963 nan 8.150 nan 0.000 0.414 140 A N 0.769 123.585 122.820 -0.008 0.000 2.317 140 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 140 A C -0.174 177.405 177.584 -0.008 0.000 1.178 140 A CA -0.330 51.706 52.037 -0.001 0.000 0.817 140 A CB 0.151 19.159 19.000 0.013 0.000 1.189 140 A HN 1.828 nan 8.150 nan 0.000 0.489 141 I N -0.890 119.678 120.570 -0.003 0.000 3.264 141 I HA 1.026 5.196 4.170 -0.000 0.000 0.315 141 I C 0.120 176.238 176.117 0.001 0.000 1.154 141 I CA -0.782 60.516 61.300 -0.004 0.000 0.962 141 I CB 2.233 40.229 38.000 -0.007 0.000 1.265 141 I HN 0.809 nan 8.210 nan 0.000 0.463 142 G N 0.682 109.482 108.800 0.001 0.000 2.871 142 G HA2 0.557 4.517 3.960 -0.000 0.000 0.282 142 G HA3 0.557 4.517 3.960 -0.000 0.000 0.282 142 G C 0.336 175.237 174.900 0.001 0.000 1.212 142 G CA 0.018 45.120 45.100 0.004 0.000 0.812 142 G HN 1.577 nan 8.290 nan 0.000 0.547 143 V N -0.840 119.076 119.914 0.004 0.000 0.826 143 V HA -0.346 3.774 4.120 -0.000 0.000 0.096 143 V C 0.692 176.785 176.094 -0.003 0.000 0.815 143 V CA 2.335 64.635 62.300 0.001 0.000 3.045 143 V CB -1.586 30.239 31.823 0.004 0.000 0.304 143 V HN 1.477 nan 8.190 nan 0.000 0.164 144 N N 0.742 119.440 118.700 -0.003 0.000 2.703 144 N HA 0.327 5.067 4.740 -0.000 0.000 0.283 144 N C -0.710 174.798 175.510 -0.004 0.000 1.851 144 N CA -0.304 52.743 53.050 -0.004 0.000 0.826 144 N CB 0.817 39.300 38.487 -0.006 0.000 1.239 144 N HN 0.889 nan 8.380 nan 0.000 0.495 145 E N 1.534 121.732 120.200 -0.003 0.000 1.814 145 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 145 E C 0.996 177.594 176.600 -0.005 0.000 1.179 145 E CA -0.378 56.020 56.400 -0.004 0.000 0.972 145 E CB 0.727 30.424 29.700 -0.004 0.000 1.077 145 E HN 0.445 nan 8.360 nan 0.000 0.417 146 I N 1.989 122.556 120.570 -0.005 0.000 2.617 146 I HA -0.150 4.020 4.170 -0.000 0.000 0.256 146 I C 2.474 178.589 176.117 -0.005 0.000 1.167 146 I CA 1.116 62.413 61.300 -0.005 0.000 1.469 146 I CB -0.993 37.005 38.000 -0.005 0.000 1.098 146 I HN 0.524 nan 8.210 nan 0.000 0.436 147 E N 1.243 121.441 120.200 -0.004 0.000 2.170 147 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 147 E C 2.318 178.915 176.600 -0.005 0.000 0.981 147 E CA 0.804 57.202 56.400 -0.004 0.000 0.830 147 E CB -0.577 29.121 29.700 -0.003 0.000 0.775 147 E HN 0.452 nan 8.360 nan 0.000 0.470 148 R N -0.142 120.354 120.500 -0.007 0.000 2.075 148 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 148 R C 2.628 178.923 176.300 -0.009 0.000 1.126 148 R CA 1.474 57.568 56.100 -0.009 0.000 0.963 148 R CB -0.425 29.868 30.300 -0.012 0.000 0.858 148 R HN 0.404 nan 8.270 nan 0.000 0.435 149 A N 1.076 123.892 122.820 -0.007 0.000 1.841 149 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 149 A C 2.451 180.032 177.584 -0.005 0.000 1.199 149 A CA 2.817 54.850 52.037 -0.006 0.000 0.621 149 A CB -1.290 17.707 19.000 -0.006 0.000 0.835 149 A HN 0.504 nan 8.150 nan 0.000 0.445 150 K N -0.427 119.970 120.400 -0.004 0.000 2.052 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 150 K C 2.050 178.648 176.600 -0.003 0.000 1.053 150 K CA 2.076 58.361 56.287 -0.003 0.000 0.934 150 K CB -1.440 31.059 32.500 -0.003 0.000 0.717 150 K HN 0.488 nan 8.250 nan 0.000 0.450 151 L N -0.199 121.022 121.223 -0.004 0.000 2.083 151 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 151 L C 2.797 179.665 176.870 -0.004 0.000 1.083 151 L CA 1.168 56.005 54.840 -0.004 0.000 0.752 151 L CB -0.199 41.856 42.059 -0.005 0.000 0.899 151 L HN 0.348 nan 8.230 nan 0.000 0.433 152 L N -1.691 119.529 121.223 -0.005 0.000 2.072 152 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 152 L C 2.449 179.318 176.870 -0.001 0.000 1.079 152 L CA 0.623 55.461 54.840 -0.004 0.000 0.752 152 L CB -0.430 41.625 42.059 -0.007 0.000 0.906 152 L HN 0.011 nan 8.230 nan 0.000 0.436 153 V N 0.975 120.888 119.914 -0.001 0.000 2.233 153 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 153 V C 2.428 178.523 176.094 0.002 0.000 1.050 153 V CA 2.363 64.663 62.300 0.000 0.000 1.010 153 V CB -0.821 31.002 31.823 -0.000 0.000 0.637 153 V HN 0.660 nan 8.190 nan 0.000 0.444 154 E N 1.474 121.675 120.200 0.001 0.000 2.401 154 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 154 E C 1.718 178.320 176.600 0.003 0.000 1.023 154 E CA 1.319 57.720 56.400 0.002 0.000 0.859 154 E CB -0.366 29.335 29.700 0.001 0.000 0.780 154 E HN 0.539 nan 8.360 nan 0.000 0.523 155 A N 0.624 123.446 122.820 0.003 0.000 2.218 155 A HA 0.433 4.753 4.320 -0.000 0.000 0.209 155 A C 1.885 179.474 177.584 0.008 0.000 1.168 155 A CA 0.487 52.528 52.037 0.006 0.000 0.804 155 A CB -0.322 18.680 19.000 0.004 0.000 0.834 155 A HN 0.582 nan 8.150 nan 0.000 0.482 156 G N -1.727 107.077 108.800 0.007 0.000 2.168 156 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.197 156 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.197 156 G C 0.293 175.198 174.900 0.008 0.000 0.997 156 G CA 0.036 45.141 45.100 0.009 0.000 0.658 156 G HN 0.960 nan 8.290 nan 0.000 0.513 157 V N 1.337 121.254 119.914 0.006 0.000 2.673 157 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 157 V C 1.298 177.394 176.094 0.004 0.000 1.046 157 V CA 1.078 63.380 62.300 0.004 0.000 1.126 157 V CB 0.903 32.727 31.823 0.002 0.000 0.934 157 V HN 0.355 nan 8.190 nan 0.000 0.487 158 D N 3.636 124.039 120.400 0.004 0.000 2.201 158 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 158 D C 0.314 176.617 176.300 0.005 0.000 0.961 158 D CA 1.197 55.200 54.000 0.005 0.000 0.861 158 D CB 0.449 41.253 40.800 0.006 0.000 0.997 158 D HN 0.514 nan 8.370 nan 0.000 0.486 159 V N -0.568 119.349 119.914 0.005 0.000 2.914 159 V HA 0.564 4.683 4.120 -0.000 0.000 0.314 159 V C -0.345 175.750 176.094 0.002 0.000 1.084 159 V CA -1.073 61.229 62.300 0.004 0.000 0.963 159 V CB 2.584 34.411 31.823 0.007 0.000 1.025 159 V HN -0.158 nan 8.190 nan 0.000 0.432 160 I N 2.306 122.876 120.570 0.001 0.000 2.404 160 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 160 I C -0.786 175.331 176.117 -0.000 0.000 0.992 160 I CA -0.883 60.416 61.300 -0.001 0.000 1.149 160 I CB 2.202 40.200 38.000 -0.003 0.000 1.315 160 I HN 0.464 nan 8.210 nan 0.000 0.446 161 V N 7.246 127.161 119.914 0.001 0.000 2.313 161 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 161 V C -0.177 175.918 176.094 0.003 0.000 1.017 161 V CA -0.608 61.694 62.300 0.004 0.000 0.823 161 V CB 1.413 33.241 31.823 0.009 0.000 1.010 161 V HN 0.396 nan 8.190 nan 0.000 0.443 162 L N 5.141 126.364 121.223 -0.000 0.000 2.356 162 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 162 L C -0.176 176.695 176.870 0.002 0.000 1.132 162 L CA 0.305 55.145 54.840 -0.001 0.000 0.923 162 L CB -0.074 41.981 42.059 -0.007 0.000 1.278 162 L HN 0.529 nan 8.230 nan 0.000 0.436 163 D N 3.667 124.072 120.400 0.008 0.000 2.264 163 D HA 0.653 5.293 4.640 -0.000 0.000 0.250 163 D C 0.078 176.387 176.300 0.015 0.000 1.113 163 D CA 0.330 54.339 54.000 0.014 0.000 0.871 163 D CB 1.676 42.488 40.800 0.021 0.000 1.167 163 D HN 0.668 nan 8.370 nan 0.000 0.447 164 S N -0.110 115.602 115.700 0.020 0.000 2.599 164 S HA 0.643 5.113 4.470 -0.000 0.000 0.287 164 S C 0.934 175.564 174.600 0.050 0.000 1.105 164 S CA -0.319 57.899 58.200 0.030 0.000 0.899 164 S CB 1.402 64.614 63.200 0.019 0.000 1.100 164 S HN 0.261 nan 8.310 nan 0.000 0.482 165 A N 0.328 123.185 122.820 0.062 0.000 1.933 165 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 165 A C 0.942 178.604 177.584 0.131 0.000 1.175 165 A CA 1.923 54.004 52.037 0.073 0.000 0.628 165 A CB -0.529 18.506 19.000 0.058 0.000 0.814 165 A HN 0.954 nan 8.150 nan 0.000 0.444 166 H N -1.413 117.667 119.070 0.016 0.000 2.638 166 H HA 0.536 5.092 4.556 -0.000 0.000 0.317 166 H C 0.902 176.251 175.328 0.034 0.000 1.006 166 H CA -0.666 55.397 56.048 0.025 0.000 1.222 166 H CB 1.057 30.830 29.762 0.018 0.000 1.419 166 H HN 0.015 nan 8.280 nan 0.000 0.489 167 G N 2.383 111.158 108.800 -0.042 0.000 2.662 167 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.212 167 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.212 167 G C 0.499 175.322 174.900 -0.129 0.000 1.141 167 G CA -0.167 44.888 45.100 -0.075 0.000 0.797 167 G HN 0.744 nan 8.290 nan 0.000 0.531 168 H N 1.342 120.160 119.070 -0.420 0.000 3.220 168 H HA 0.373 4.929 4.556 -0.000 0.000 0.225 168 H C -0.114 174.951 175.328 -0.439 0.000 1.869 168 H CA -0.248 55.585 56.048 -0.359 0.000 1.428 168 H CB -0.271 29.350 29.762 -0.234 0.000 1.792 168 H HN 0.307 nan 8.280 nan 0.000 0.595 169 S N 2.024 117.587 115.700 -0.229 0.000 2.568 169 S HA 0.101 4.571 4.470 -0.000 0.000 0.293 169 S C 0.732 175.270 174.600 -0.104 0.000 1.089 169 S CA -1.028 57.053 58.200 -0.198 0.000 0.945 169 S CB 1.918 65.028 63.200 -0.150 0.000 1.077 169 S HN 0.376 nan 8.310 nan 0.000 0.485 170 L N 2.246 123.416 121.223 -0.088 0.000 2.201 170 L HA 0.087 4.427 4.340 -0.000 0.000 0.212 170 L C 1.792 178.639 176.870 -0.038 0.000 1.105 170 L CA 1.738 56.545 54.840 -0.055 0.000 0.775 170 L CB -1.009 41.022 42.059 -0.047 0.000 0.913 170 L HN 0.867 nan 8.230 nan 0.000 0.440 171 N N -0.991 117.687 118.700 -0.038 0.000 2.409 171 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 171 N C 1.388 176.883 175.510 -0.024 0.000 1.032 171 N CA 0.499 53.533 53.050 -0.026 0.000 0.898 171 N CB 0.206 38.681 38.487 -0.019 0.000 0.971 171 N HN 0.290 nan 8.380 nan 0.000 0.441 172 I N 0.706 121.257 120.570 -0.032 0.000 3.035 172 I HA -0.002 4.168 4.170 -0.000 0.000 0.271 172 I C 1.866 177.970 176.117 -0.023 0.000 1.190 172 I CA 0.633 61.917 61.300 -0.027 0.000 1.472 172 I CB -0.325 37.655 38.000 -0.034 0.000 1.116 172 I HN 0.119 nan 8.210 nan 0.000 0.443 173 I N 0.388 120.945 120.570 -0.022 0.000 2.406 173 I HA -0.216 3.954 4.170 -0.000 0.000 0.249 173 I C 2.634 178.741 176.117 -0.017 0.000 1.122 173 I CA 0.619 61.909 61.300 -0.017 0.000 1.431 173 I CB -0.211 37.784 38.000 -0.009 0.000 1.087 173 I HN 0.096 nan 8.210 nan 0.000 0.424 174 R N 1.003 121.492 120.500 -0.018 0.000 2.092 174 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 174 R C 2.062 178.354 176.300 -0.014 0.000 1.119 174 R CA 1.989 58.080 56.100 -0.015 0.000 0.970 174 R CB -0.639 29.653 30.300 -0.015 0.000 0.864 174 R HN 0.233 nan 8.270 nan 0.000 0.440 175 T N 0.882 115.428 114.554 -0.014 0.000 2.896 175 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 175 T C 1.667 176.359 174.700 -0.013 0.000 1.050 175 T CA 0.861 62.954 62.100 -0.012 0.000 1.140 175 T CB -0.166 68.695 68.868 -0.012 0.000 0.877 175 T HN 0.133 nan 8.240 nan 0.000 0.457 176 L N 0.905 122.118 121.223 -0.016 0.000 1.976 176 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 176 L C 2.562 179.421 176.870 -0.019 0.000 1.071 176 L CA 1.753 56.582 54.840 -0.019 0.000 0.746 176 L CB -0.347 41.698 42.059 -0.024 0.000 0.890 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 K N -0.259 120.130 120.400 -0.019 0.000 2.034 177 K HA -0.318 4.002 4.320 -0.000 0.000 0.214 177 K C 1.947 178.539 176.600 -0.013 0.000 1.051 177 K CA 2.347 58.624 56.287 -0.017 0.000 0.931 177 K CB -0.207 32.283 32.500 -0.015 0.000 0.715 177 K HN 0.386 nan 8.250 nan 0.000 0.446 178 E N 0.473 120.666 120.200 -0.012 0.000 2.208 178 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 178 E C 1.881 178.476 176.600 -0.009 0.000 0.988 178 E CA 0.603 56.997 56.400 -0.009 0.000 0.828 178 E CB 0.118 29.813 29.700 -0.008 0.000 0.763 178 E HN 0.261 nan 8.360 nan 0.000 0.478 179 I N 0.375 120.939 120.570 -0.010 0.000 2.406 179 I HA -0.168 4.002 4.170 -0.000 0.000 0.249 179 I C 2.325 178.437 176.117 -0.009 0.000 1.122 179 I CA 0.576 61.870 61.300 -0.009 0.000 1.431 179 I CB 0.022 38.016 38.000 -0.009 0.000 1.087 179 I HN -0.073 nan 8.210 nan 0.000 0.424 180 K N 0.657 121.051 120.400 -0.011 0.000 2.167 180 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 180 K C 2.280 178.875 176.600 -0.009 0.000 1.052 180 K CA 1.533 57.814 56.287 -0.011 0.000 0.956 180 K CB -0.268 32.223 32.500 -0.016 0.000 0.735 180 K HN 0.371 nan 8.250 nan 0.000 0.451 181 S N 0.077 115.771 115.700 -0.009 0.000 2.453 181 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 181 S C 1.627 176.224 174.600 -0.005 0.000 1.005 181 S CA 0.622 58.818 58.200 -0.007 0.000 0.949 181 S CB 0.195 63.390 63.200 -0.007 0.000 0.774 181 S HN 0.171 nan 8.310 nan 0.000 0.510 182 K N 0.604 121.001 120.400 -0.005 0.000 3.216 182 K HA 0.439 4.759 4.320 -0.000 0.000 0.207 182 K C 1.138 177.736 176.600 -0.003 0.000 1.115 182 K CA 0.605 56.890 56.287 -0.004 0.000 1.370 182 K CB -0.485 32.013 32.500 -0.004 0.000 1.892 182 K HN 0.340 nan 8.250 nan 0.000 0.473 183 M N 3.693 123.291 119.600 -0.003 0.000 2.922 183 M HA 0.036 4.516 4.480 -0.000 0.000 0.294 183 M C 0.614 176.912 176.300 -0.002 0.000 1.556 183 M CA 0.205 55.504 55.300 -0.002 0.000 1.568 183 M CB -1.964 30.634 32.600 -0.003 0.000 1.462 183 M HN 0.479 nan 8.290 nan 0.000 0.489 184 N N 2.069 120.768 118.700 -0.001 0.000 0.994 184 N HA -0.279 4.461 4.740 -0.000 0.000 0.153 184 N C 0.578 176.087 175.510 -0.001 0.000 0.280 184 N CA 2.625 55.675 53.050 -0.001 0.000 0.971 184 N CB -0.527 37.961 38.487 0.001 0.000 1.664 184 N HN 1.825 nan 8.380 nan 0.000 0.502 185 I N -1.087 119.484 120.570 0.000 0.000 8.646 185 I HA -0.292 3.878 4.170 -0.000 0.000 0.126 185 I C -0.805 175.312 176.117 -0.000 0.000 1.752 185 I CA 1.093 62.394 61.300 0.000 0.000 2.180 185 I CB -0.200 37.800 38.000 -0.001 0.000 3.678 185 I HN 0.572 nan 8.210 nan 0.000 0.211 186 D N 5.028 125.429 120.400 0.001 0.000 2.280 186 D HA 0.523 5.163 4.640 -0.000 0.000 0.236 186 D C -0.682 175.617 176.300 -0.001 0.000 1.082 186 D CA -0.153 53.848 54.000 0.001 0.000 0.834 186 D CB 1.396 42.199 40.800 0.006 0.000 1.100 186 D HN 0.282 nan 8.370 nan 0.000 0.486 187 V N 3.883 123.794 119.914 -0.005 0.000 2.581 187 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 187 V C 0.423 176.512 176.094 -0.008 0.000 1.041 187 V CA -0.848 61.447 62.300 -0.007 0.000 0.907 187 V CB 2.177 33.993 31.823 -0.012 0.000 0.994 187 V HN 0.375 nan 8.190 nan 0.000 0.442 188 I N 3.591 124.158 120.570 -0.005 0.000 2.488 188 I HA 0.359 4.529 4.170 -0.000 0.000 0.299 188 I C 1.476 177.587 176.117 -0.010 0.000 0.984 188 I CA -0.061 61.236 61.300 -0.005 0.000 1.250 188 I CB 1.206 39.207 38.000 0.002 0.000 1.389 188 I HN 0.562 nan 8.210 nan 0.000 0.488 189 V N 5.404 125.309 119.914 -0.015 0.000 2.223 189 V HA 0.061 4.181 4.120 -0.000 0.000 0.246 189 V C 1.166 177.251 176.094 -0.016 0.000 1.045 189 V CA 2.799 65.085 62.300 -0.023 0.000 1.004 189 V CB -0.947 30.859 31.823 -0.028 0.000 0.641 189 V HN 1.037 nan 8.190 nan 0.000 0.457 190 G N -2.102 106.693 108.800 -0.007 0.000 2.286 190 G HA2 0.115 4.075 3.960 -0.000 0.000 0.118 190 G HA3 0.115 4.075 3.960 -0.000 0.000 0.118 190 G C -1.040 173.866 174.900 0.010 0.000 1.267 190 G CA 0.163 45.264 45.100 0.000 0.000 1.171 190 G HN 0.815 nan 8.290 nan 0.000 0.465 191 N N 1.149 119.862 118.700 0.021 0.000 2.623 191 N HA 0.518 5.257 4.740 -0.000 0.000 0.256 191 N C -0.047 175.499 175.510 0.059 0.000 1.045 191 N CA 0.198 53.270 53.050 0.038 0.000 0.863 191 N CB 2.075 40.591 38.487 0.049 0.000 1.182 191 N HN 1.013 nan 8.380 nan 0.000 0.523 192 V N -0.404 119.527 119.914 0.029 0.000 3.193 192 V HA 0.683 4.803 4.120 -0.000 0.000 0.320 192 V C 0.467 176.576 176.094 0.025 0.000 1.112 192 V CA -0.342 61.975 62.300 0.028 0.000 1.026 192 V CB 1.950 33.746 31.823 -0.045 0.000 1.128 192 V HN 0.201 nan 8.190 nan 0.000 0.452 193 V N 0.023 119.950 119.914 0.023 0.000 3.188 193 V HA 0.158 4.278 4.120 -0.000 0.000 0.258 193 V C 0.833 176.925 176.094 -0.004 0.000 1.702 193 V CA 1.160 63.465 62.300 0.009 0.000 1.020 193 V CB 0.678 32.514 31.823 0.020 0.000 0.884 193 V HN 1.281 nan 8.190 nan 0.000 0.399 194 T N -1.667 112.887 114.554 0.001 0.000 2.923 194 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 194 T C 0.967 175.639 174.700 -0.046 0.000 0.995 194 T CA 0.254 62.349 62.100 -0.008 0.000 0.985 194 T CB 1.550 70.435 68.868 0.029 0.000 1.114 194 T HN 0.436 nan 8.240 nan 0.000 0.548 195 E N 0.241 120.419 120.200 -0.036 0.000 2.190 195 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 195 E C 1.345 177.906 176.600 -0.065 0.000 0.978 195 E CA 0.656 57.029 56.400 -0.045 0.000 0.839 195 E CB -0.284 29.403 29.700 -0.022 0.000 0.787 195 E HN 0.742 nan 8.360 nan 0.000 0.473 196 E N 1.950 122.118 120.200 -0.054 0.000 2.160 196 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 196 E C 2.026 178.472 176.600 -0.256 0.000 0.991 196 E CA 1.625 57.989 56.400 -0.060 0.000 0.810 196 E CB -0.290 29.438 29.700 0.047 0.000 0.742 196 E HN 0.459 nan 8.360 nan 0.000 0.466 197 A N 0.530 123.086 122.820 -0.440 0.000 1.854 197 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 197 A C 2.452 179.765 177.584 -0.451 0.000 1.192 197 A CA 2.062 53.566 52.037 -0.889 0.000 0.611 197 A CB -1.217 17.456 19.000 -0.544 0.000 0.832 197 A HN 0.364 nan 8.150 nan 0.000 0.442 198 T N -0.891 113.518 114.554 -0.241 0.000 2.777 198 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 198 T C 1.985 176.595 174.700 -0.150 0.000 1.040 198 T CA 2.198 64.205 62.100 -0.156 0.000 1.141 198 T CB -0.293 68.517 68.868 -0.095 0.000 0.868 198 T HN 0.412 nan 8.240 nan 0.000 0.444 199 K N 1.307 121.631 120.400 -0.126 0.000 2.001 199 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 199 K C 2.281 178.802 176.600 -0.131 0.000 1.050 199 K CA 2.465 58.693 56.287 -0.099 0.000 0.934 199 K CB -0.780 31.701 32.500 -0.033 0.000 0.718 199 K HN 0.572 nan 8.250 nan 0.000 0.443 200 E N -0.071 120.054 120.200 -0.124 0.000 2.160 200 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 200 E C 1.924 178.470 176.600 -0.090 0.000 0.991 200 E CA 1.353 57.709 56.400 -0.072 0.000 0.810 200 E CB -0.182 29.529 29.700 0.019 0.000 0.742 200 E HN 0.446 nan 8.360 nan 0.000 0.466 201 L N -0.042 121.103 121.223 -0.130 0.000 2.095 201 L HA -0.031 4.308 4.340 -0.000 0.000 0.204 201 L C 2.301 179.089 176.870 -0.136 0.000 1.080 201 L CA 0.741 55.513 54.840 -0.112 0.000 0.759 201 L CB -0.164 41.827 42.059 -0.112 0.000 0.914 201 L HN 0.244 nan 8.230 nan 0.000 0.439 202 I N -0.560 119.889 120.570 -0.201 0.000 2.394 202 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 202 I C 2.304 178.245 176.117 -0.295 0.000 1.136 202 I CA 0.839 61.966 61.300 -0.288 0.000 1.425 202 I CB -0.179 37.524 38.000 -0.495 0.000 1.079 202 I HN 0.219 nan 8.210 nan 0.000 0.425 203 E N 1.229 121.280 120.200 -0.248 0.000 2.097 203 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 203 E C 1.711 178.246 176.600 -0.107 0.000 1.000 203 E CA 1.338 57.638 56.400 -0.166 0.000 0.804 203 E CB 0.039 29.677 29.700 -0.104 0.000 0.740 203 E HN 0.461 nan 8.360 nan 0.000 0.454 204 N N -1.446 117.199 118.700 -0.091 0.000 2.373 204 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 204 N C 0.401 175.875 175.510 -0.059 0.000 1.082 204 N CA 0.986 54.000 53.050 -0.060 0.000 0.885 204 N CB 1.457 39.917 38.487 -0.044 0.000 0.977 204 N HN 0.228 nan 8.380 nan 0.000 0.462 205 G N 0.466 109.218 108.800 -0.080 0.000 2.247 205 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.111 205 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.111 205 G C -0.275 174.588 174.900 -0.062 0.000 1.045 205 G CA -0.179 44.881 45.100 -0.068 0.000 0.715 205 G HN 0.430 nan 8.290 nan 0.000 0.485 206 A N 0.109 122.881 122.820 -0.080 0.000 2.354 206 A HA 0.625 4.945 4.320 -0.000 0.000 0.281 206 A C 1.034 178.585 177.584 -0.055 0.000 1.174 206 A CA 0.296 52.295 52.037 -0.063 0.000 0.828 206 A CB 0.446 19.403 19.000 -0.071 0.000 1.099 206 A HN 0.168 nan 8.150 nan 0.000 0.516 207 D N 2.016 122.397 120.400 -0.030 0.000 2.249 207 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 207 D C 0.913 177.212 176.300 -0.002 0.000 0.962 207 D CA 1.636 55.628 54.000 -0.013 0.000 0.860 207 D CB 0.404 41.202 40.800 -0.003 0.000 0.955 207 D HN 0.677 nan 8.370 nan 0.000 0.505 208 G N -0.084 108.712 108.800 -0.006 0.000 2.667 208 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 208 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 208 G C -1.310 173.585 174.900 -0.008 0.000 1.377 208 G CA -0.479 44.623 45.100 0.003 0.000 0.964 208 G HN -0.025 nan 8.290 nan 0.000 0.493 209 I N 0.576 121.142 120.570 -0.007 0.000 2.646 209 I HA 0.515 4.685 4.170 -0.000 0.000 0.299 209 I C -0.266 175.847 176.117 -0.007 0.000 1.036 209 I CA -0.823 60.466 61.300 -0.018 0.000 1.074 209 I CB 2.566 40.544 38.000 -0.037 0.000 1.258 209 I HN 0.186 nan 8.210 nan 0.000 0.430 210 K N 5.358 125.753 120.400 -0.007 0.000 2.463 210 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 210 K C -1.776 174.826 176.600 0.004 0.000 0.942 210 K CA -0.526 55.764 56.287 0.004 0.000 0.814 210 K CB 1.975 34.480 32.500 0.010 0.000 1.122 210 K HN 0.350 nan 8.250 nan 0.000 0.425 211 V N 2.314 122.233 119.914 0.008 0.000 2.398 211 V HA 0.764 4.884 4.120 -0.000 0.000 0.286 211 V C 0.148 176.249 176.094 0.012 0.000 1.026 211 V CA -0.450 61.852 62.300 0.003 0.000 0.868 211 V CB 1.263 33.081 31.823 -0.009 0.000 0.982 211 V HN 0.968 nan 8.190 nan 0.000 0.443 212 G N 4.721 113.529 108.800 0.012 0.000 2.238 212 G HA2 0.489 4.449 3.960 -0.000 0.000 0.276 212 G HA3 0.489 4.449 3.960 -0.000 0.000 0.276 212 G C -1.582 173.328 174.900 0.018 0.000 1.744 212 G CA -0.498 44.610 45.100 0.015 0.000 0.912 212 G HN 0.583 nan 8.290 nan 0.000 0.744 224 V N 1.312 121.220 119.914 -0.010 0.000 2.725 224 V HA 0.226 4.346 4.120 -0.000 0.000 0.247 224 V C 2.315 178.402 176.094 -0.012 0.000 1.058 224 V CA 1.736 64.031 62.300 -0.008 0.000 1.080 224 V CB -0.008 31.811 31.823 -0.006 0.000 0.713 224 V HN 0.390 nan 8.190 nan 0.000 0.465 225 A N -0.755 122.056 122.820 -0.016 0.000 2.013 225 A HA 0.488 4.808 4.320 -0.000 0.000 0.204 225 A C 1.972 179.541 177.584 -0.026 0.000 1.262 225 A CA 1.100 53.123 52.037 -0.023 0.000 0.800 225 A CB 0.084 19.066 19.000 -0.030 0.000 0.909 225 A HN 1.164 nan 8.150 nan 0.000 0.472 226 G N -1.129 107.657 108.800 -0.024 0.000 2.141 226 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.242 226 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.242 226 G C 0.170 175.051 174.900 -0.031 0.000 0.982 226 G CA 0.222 45.308 45.100 -0.024 0.000 0.662 226 G HN 0.904 nan 8.290 nan 0.000 0.527 227 V N -0.249 119.642 119.914 -0.039 0.000 3.096 227 V HA 1.000 5.120 4.120 -0.000 0.000 0.319 227 V C 0.979 177.047 176.094 -0.042 0.000 1.082 227 V CA 0.474 62.743 62.300 -0.051 0.000 1.022 227 V CB 1.416 33.193 31.823 -0.077 0.000 1.103 227 V HN 1.898 nan 8.190 nan 0.000 0.455 228 G N 0.546 109.320 108.800 -0.043 0.000 2.339 228 G HA2 0.342 4.302 3.960 -0.000 0.000 0.381 228 G HA3 0.342 4.302 3.960 -0.000 0.000 0.381 228 G C -1.932 172.948 174.900 -0.033 0.000 1.400 228 G CA -0.333 44.746 45.100 -0.035 0.000 1.002 228 G HN 0.849 nan 8.290 nan 0.000 0.633 229 V N 1.460 121.353 119.914 -0.035 0.000 2.711 229 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 229 V C -2.174 173.883 176.094 -0.063 0.000 1.097 229 V CA -1.094 61.181 62.300 -0.043 0.000 0.906 229 V CB 2.433 34.234 31.823 -0.036 0.000 1.015 229 V HN 0.754 nan 8.190 nan 0.000 0.427 230 P HA 0.029 nan 4.420 nan 0.000 0.264 230 P C 0.384 177.579 177.300 -0.174 0.000 1.179 230 P CA 0.189 63.218 63.100 -0.117 0.000 0.763 230 P CB 0.608 32.242 31.700 -0.110 0.000 0.806 231 Q N 2.521 122.162 119.800 -0.264 0.000 2.224 231 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 231 Q C 1.441 177.195 176.000 -0.409 0.000 0.970 231 Q CA 1.655 57.260 55.803 -0.330 0.000 0.865 231 Q CB -0.391 28.109 28.738 -0.397 0.000 0.922 231 Q HN 0.376 nan 8.270 nan 0.000 0.445 232 I N -0.725 119.557 120.570 -0.481 0.000 2.235 232 I HA -0.147 4.023 4.170 -0.000 0.000 0.241 232 I C 1.826 177.817 176.117 -0.211 0.000 1.085 232 I CA 1.287 62.355 61.300 -0.385 0.000 1.378 232 I CB -1.383 36.358 38.000 -0.430 0.000 1.076 232 I HN 0.132 nan 8.210 nan 0.000 0.415 233 T N 1.539 115.995 114.554 -0.163 0.000 2.803 233 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 233 T C 1.971 176.624 174.700 -0.079 0.000 1.052 233 T CA 1.432 63.480 62.100 -0.088 0.000 1.136 233 T CB -0.189 68.638 68.868 -0.068 0.000 0.864 233 T HN 0.427 nan 8.240 nan 0.000 0.467 234 A N 1.297 124.057 122.820 -0.100 0.000 1.854 234 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 234 A C 2.215 179.756 177.584 -0.071 0.000 1.192 234 A CA 1.049 53.041 52.037 -0.076 0.000 0.611 234 A CB -0.668 18.287 19.000 -0.075 0.000 0.832 234 A HN 0.516 nan 8.150 nan 0.000 0.442 235 I N -0.595 119.923 120.570 -0.086 0.000 2.454 235 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 235 I C 2.449 178.520 176.117 -0.077 0.000 1.156 235 I CA 1.518 62.775 61.300 -0.071 0.000 1.433 235 I CB -0.316 37.650 38.000 -0.057 0.000 1.082 235 I HN 0.479 nan 8.210 nan 0.000 0.432 236 E N 1.352 121.510 120.200 -0.071 0.000 2.015 236 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 236 E C 2.194 178.763 176.600 -0.051 0.000 0.991 236 E CA 1.169 57.538 56.400 -0.052 0.000 0.802 236 E CB 0.160 29.850 29.700 -0.017 0.000 0.759 236 E HN 0.302 nan 8.360 nan 0.000 0.447 237 K N -0.171 120.204 120.400 -0.042 0.000 2.097 237 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 237 K C 2.280 178.855 176.600 -0.041 0.000 1.050 237 K CA 1.081 57.347 56.287 -0.035 0.000 0.938 237 K CB -0.194 32.290 32.500 -0.027 0.000 0.718 237 K HN 0.279 nan 8.250 nan 0.000 0.442 238 C N 0.511 119.781 119.300 -0.049 0.000 2.432 238 C HA -0.037 4.423 4.460 -0.000 0.000 0.280 238 C C 3.029 177.983 174.990 -0.061 0.000 1.353 238 C CA 1.064 60.051 59.018 -0.052 0.000 1.766 238 C CB -0.610 27.099 27.740 -0.052 0.000 1.924 238 C HN 0.549 nan 8.230 nan 0.000 0.509 239 S N 0.949 116.598 115.700 -0.085 0.000 2.478 239 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 239 S C 1.948 176.479 174.600 -0.114 0.000 1.008 239 S CA 1.464 59.585 58.200 -0.131 0.000 0.928 239 S CB -0.398 62.682 63.200 -0.200 0.000 0.781 239 S HN 0.720 nan 8.310 nan 0.000 0.518 240 S N 0.570 116.225 115.700 -0.076 0.000 2.469 240 S HA -0.005 4.465 4.470 -0.000 0.000 0.238 240 S C 1.400 175.979 174.600 -0.035 0.000 0.998 240 S CA 1.169 59.335 58.200 -0.057 0.000 0.957 240 S CB -0.337 62.840 63.200 -0.038 0.000 0.764 240 S HN 0.416 nan 8.310 nan 0.000 0.514 241 V N 0.289 120.195 119.914 -0.013 0.000 3.612 241 V HA 0.424 4.544 4.120 -0.000 0.000 0.268 241 V C 2.634 178.797 176.094 0.115 0.000 1.365 241 V CA 0.412 62.745 62.300 0.054 0.000 1.044 241 V CB -0.331 31.525 31.823 0.055 0.000 0.820 241 V HN 0.538 nan 8.190 nan 0.000 0.444 242 A N 1.294 124.133 122.820 0.032 0.000 1.873 242 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 242 A C 1.858 179.484 177.584 0.069 0.000 1.186 242 A CA 1.513 53.575 52.037 0.041 0.000 0.616 242 A CB -0.513 18.460 19.000 -0.045 0.000 0.823 242 A HN 0.610 nan 8.150 nan 0.000 0.442 243 S N -1.714 113.967 115.700 -0.031 0.000 2.632 243 S HA 0.411 4.881 4.470 -0.000 0.000 0.254 243 S C 1.351 175.920 174.600 -0.051 0.000 1.291 243 S CA 1.147 59.325 58.200 -0.038 0.000 0.974 243 S CB 0.404 63.542 63.200 -0.103 0.000 1.016 243 S HN 1.764 nan 8.310 nan 0.000 0.579 244 K N -1.518 118.802 120.400 -0.135 0.000 3.443 244 K HA -0.220 4.100 4.320 -0.000 0.000 0.323 244 K C 0.174 176.432 176.600 -0.570 0.000 0.757 244 K CA 2.043 58.128 56.287 -0.336 0.000 1.417 244 K CB -2.682 29.568 32.500 -0.417 0.000 1.338 244 K HN 0.656 nan 8.250 nan 0.000 0.459 245 F N -0.873 119.069 119.950 -0.014 0.000 2.556 245 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 245 F C 1.792 177.594 175.800 0.003 0.000 1.059 245 F CA -0.613 57.384 58.000 -0.005 0.000 0.953 245 F CB 2.123 41.116 39.000 -0.011 0.000 1.227 245 F HN 0.058 nan 8.300 nan 0.000 0.478 246 G N 1.728 110.646 108.800 0.198 0.000 3.186 246 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 246 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 246 G C 0.215 175.188 174.900 0.122 0.000 1.222 246 G CA 0.050 45.229 45.100 0.132 0.000 0.921 246 G HN 0.269 nan 8.290 nan 0.000 0.504 247 I N 2.430 123.077 120.570 0.130 0.000 2.322 247 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 247 I C -1.970 174.183 176.117 0.060 0.000 1.060 247 I CA -3.047 58.301 61.300 0.079 0.000 1.309 247 I CB 0.655 38.682 38.000 0.045 0.000 1.415 247 I HN -0.016 nan 8.210 nan 0.000 0.492 248 P HA 0.401 nan 4.420 nan 0.000 0.276 248 P C -0.444 176.882 177.300 0.043 0.000 1.244 248 P CA -0.426 62.724 63.100 0.084 0.000 0.801 248 P CB 1.836 33.614 31.700 0.130 0.000 1.006 249 I N 1.643 122.235 120.570 0.037 0.000 2.474 249 I HA 0.358 4.527 4.170 -0.000 0.000 0.294 249 I C 0.115 176.261 176.117 0.049 0.000 1.005 249 I CA -1.084 60.226 61.300 0.017 0.000 1.113 249 I CB 1.569 39.550 38.000 -0.031 0.000 1.289 249 I HN 0.157 nan 8.210 nan 0.000 0.436 250 I N 5.379 125.972 120.570 0.038 0.000 2.359 250 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 250 I C 0.317 176.460 176.117 0.045 0.000 0.987 250 I CA -0.405 60.923 61.300 0.047 0.000 1.225 250 I CB 1.791 39.812 38.000 0.035 0.000 1.366 250 I HN 0.548 nan 8.210 nan 0.000 0.466 251 A N 4.504 127.361 122.820 0.062 0.000 2.294 251 A HA 0.375 4.695 4.320 -0.000 0.000 0.316 251 A C -0.703 176.922 177.584 0.067 0.000 1.359 251 A CA -0.317 51.767 52.037 0.078 0.000 0.956 251 A CB -0.021 19.055 19.000 0.126 0.000 1.155 251 A HN 0.631 nan 8.150 nan 0.000 0.544 252 D N 2.085 122.518 120.400 0.054 0.000 2.349 252 D HA 0.543 5.182 4.640 -0.000 0.000 0.232 252 D C 0.489 176.821 176.300 0.052 0.000 1.071 252 D CA 1.359 55.384 54.000 0.043 0.000 0.832 252 D CB 1.095 41.913 40.800 0.029 0.000 1.086 252 D HN 1.208 nan 8.370 nan 0.000 0.504 253 G N 1.821 110.652 108.800 0.052 0.000 2.705 253 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 253 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 253 G C 0.689 175.660 174.900 0.119 0.000 1.285 253 G CA -0.051 45.081 45.100 0.053 0.000 0.800 253 G HN 1.363 nan 8.290 nan 0.000 0.611 254 G N -0.974 107.884 108.800 0.097 0.000 2.157 254 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.248 254 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.248 254 G C 0.386 175.347 174.900 0.100 0.000 0.979 254 G CA 0.572 45.782 45.100 0.184 0.000 0.650 254 G HN 1.639 nan 8.290 nan 0.000 0.529 255 I N 1.275 121.817 120.570 -0.047 0.000 2.282 255 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 255 I C 1.457 177.433 176.117 -0.235 0.000 1.090 255 I CA 0.642 61.814 61.300 -0.214 0.000 1.231 255 I CB -0.024 37.879 38.000 -0.163 0.000 1.434 255 I HN 0.366 nan 8.210 nan 0.000 0.487 256 R N 5.805 126.093 120.500 -0.353 0.000 2.072 256 R HA 0.176 4.516 4.340 -0.000 0.000 0.214 256 R C 0.301 176.326 176.300 -0.458 0.000 1.168 256 R CA 0.739 56.541 56.100 -0.496 0.000 1.020 256 R CB -0.370 29.436 30.300 -0.824 0.000 0.914 256 R HN 0.511 nan 8.270 nan 0.000 0.449 257 Y N 0.246 120.460 120.300 -0.144 0.000 2.567 257 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 257 Y C 1.995 177.806 175.900 -0.149 0.000 1.106 257 Y CA -0.595 57.429 58.100 -0.126 0.000 1.157 257 Y CB 2.293 40.690 38.460 -0.105 0.000 1.277 257 Y HN 0.234 nan 8.280 nan 0.000 0.490 258 S N -0.154 115.591 115.700 0.075 0.000 2.428 258 S HA -0.254 4.216 4.470 -0.000 0.000 0.240 258 S C 1.795 176.374 174.600 -0.035 0.000 1.036 258 S CA 1.417 59.610 58.200 -0.011 0.000 1.009 258 S CB -0.851 62.336 63.200 -0.021 0.000 0.803 258 S HN 1.024 nan 8.310 nan 0.000 0.486 259 G N 0.908 109.700 108.800 -0.013 0.000 2.880 259 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 259 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 259 G C 0.765 175.608 174.900 -0.094 0.000 1.157 259 G CA 0.244 45.321 45.100 -0.038 0.000 0.779 259 G HN 0.429 nan 8.290 nan 0.000 0.539 260 D N 0.495 120.762 120.400 -0.221 0.000 2.323 260 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 260 D C 2.168 178.184 176.300 -0.474 0.000 0.973 260 D CA 0.100 53.736 54.000 -0.607 0.000 0.874 260 D CB 0.361 40.524 40.800 -1.061 0.000 0.930 260 D HN 0.307 nan 8.370 nan 0.000 0.521 261 I N 1.009 121.445 120.570 -0.224 0.000 2.286 261 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 261 I C 2.574 178.680 176.117 -0.018 0.000 1.104 261 I CA 1.041 62.281 61.300 -0.100 0.000 1.397 261 I CB -0.509 37.451 38.000 -0.067 0.000 1.072 261 I HN -0.023 nan 8.210 nan 0.000 0.417 262 G N 0.707 109.497 108.800 -0.016 0.000 2.459 262 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 262 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 262 G C 1.723 176.665 174.900 0.070 0.000 1.183 262 G CA 0.693 45.811 45.100 0.029 0.000 0.776 262 G HN 0.303 nan 8.290 nan 0.000 0.552 263 K N 0.686 121.129 120.400 0.071 0.000 2.103 263 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 263 K C 2.876 179.594 176.600 0.196 0.000 1.048 263 K CA 1.065 57.434 56.287 0.137 0.000 0.930 263 K CB -0.200 32.435 32.500 0.225 0.000 0.716 263 K HN 0.301 nan 8.250 nan 0.000 0.444 264 A N 1.358 124.339 122.820 0.270 0.000 1.872 264 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 264 A C 2.107 179.803 177.584 0.185 0.000 1.187 264 A CA 0.942 53.143 52.037 0.274 0.000 0.614 264 A CB -0.474 18.722 19.000 0.326 0.000 0.826 264 A HN 0.130 nan 8.150 nan 0.000 0.442 265 L N -0.698 120.642 121.223 0.194 0.000 2.217 265 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 265 L C 2.941 180.046 176.870 0.393 0.000 1.107 265 L CA 0.782 55.795 54.840 0.289 0.000 0.783 265 L CB -0.482 41.710 42.059 0.222 0.000 0.919 265 L HN 0.417 nan 8.230 nan 0.000 0.442 266 A N -0.145 122.833 122.820 0.263 0.000 1.969 266 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 266 A C 2.159 179.890 177.584 0.246 0.000 1.169 266 A CA 1.414 53.615 52.037 0.273 0.000 0.635 266 A CB -0.516 18.591 19.000 0.180 0.000 0.810 266 A HN 0.228 nan 8.150 nan 0.000 0.445 267 V N -1.678 118.317 119.914 0.135 0.000 3.306 267 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 267 V C 1.765 177.816 176.094 -0.071 0.000 1.149 267 V CA 1.265 63.594 62.300 0.048 0.000 1.143 267 V CB -0.268 31.542 31.823 -0.021 0.000 0.767 267 V HN 0.832 nan 8.190 nan 0.000 0.476 268 G N -0.750 107.968 108.800 -0.136 0.000 3.465 268 G HA2 0.098 4.058 3.960 -0.000 0.000 0.219 268 G HA3 0.098 4.058 3.960 -0.000 0.000 0.219 268 G C 0.448 175.144 174.900 -0.339 0.000 0.984 268 G CA 0.022 44.834 45.100 -0.479 0.000 0.864 268 G HN 0.688 nan 8.290 nan 0.000 0.485 269 A N 0.824 123.651 122.820 0.012 0.000 2.483 269 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 269 A C 1.354 179.159 177.584 0.368 0.000 1.070 269 A CA 1.337 53.450 52.037 0.126 0.000 0.770 269 A CB 0.493 19.570 19.000 0.129 0.000 1.008 269 A HN 0.828 nan 8.150 nan 0.000 0.497 270 S N -0.268 115.626 115.700 0.323 0.000 2.505 270 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 270 S C 0.604 175.319 174.600 0.191 0.000 1.018 270 S CA 0.552 58.984 58.200 0.386 0.000 0.911 270 S CB 0.152 63.580 63.200 0.380 0.000 0.818 270 S HN 0.883 nan 8.310 nan 0.000 0.497 271 S N 0.491 116.277 115.700 0.143 0.000 2.541 271 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 271 S C -1.535 173.111 174.600 0.076 0.000 1.133 271 S CA -0.507 57.745 58.200 0.088 0.000 0.876 271 S CB 1.922 65.164 63.200 0.070 0.000 1.105 271 S HN 0.047 nan 8.310 nan 0.000 0.470 272 V N 5.823 125.769 119.914 0.052 0.000 2.680 272 V HA 0.664 4.783 4.120 -0.000 0.000 0.309 272 V C -0.648 175.458 176.094 0.021 0.000 1.052 272 V CA -0.843 61.481 62.300 0.041 0.000 0.908 272 V CB 1.847 33.687 31.823 0.027 0.000 1.001 272 V HN 0.998 nan 8.190 nan 0.000 0.431 273 M N 8.205 127.817 119.600 0.020 0.000 2.055 273 M HA 0.519 4.999 4.480 -0.000 0.000 0.346 273 M C -0.533 175.763 176.300 -0.006 0.000 1.074 273 M CA -0.615 54.690 55.300 0.009 0.000 1.009 273 M CB 0.534 33.143 32.600 0.015 0.000 1.423 273 M HN 0.718 nan 8.290 nan 0.000 0.410 274 I N 0.716 121.274 120.570 -0.019 0.000 2.532 274 I HA 0.798 4.968 4.170 -0.000 0.000 0.292 274 I C 0.467 176.564 176.117 -0.033 0.000 1.014 274 I CA -0.146 61.133 61.300 -0.036 0.000 1.340 274 I CB 1.231 39.204 38.000 -0.045 0.000 1.422 274 I HN 0.775 nan 8.210 nan 0.000 0.528 275 G N 2.238 111.013 108.800 -0.042 0.000 4.213 275 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.206 275 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.206 275 G C 1.006 175.874 174.900 -0.052 0.000 1.421 275 G CA 0.593 45.669 45.100 -0.041 0.000 0.997 275 G HN 0.668 nan 8.290 nan 0.000 0.456 276 S N 1.229 116.896 115.700 -0.055 0.000 2.380 276 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 276 S C 2.310 176.865 174.600 -0.076 0.000 1.043 276 S CA 2.135 60.297 58.200 -0.064 0.000 1.038 276 S CB -0.477 62.683 63.200 -0.067 0.000 0.872 276 S HN 0.837 nan 8.310 nan 0.000 0.456 277 I N -1.530 118.992 120.570 -0.080 0.000 3.812 277 I HA 0.403 4.573 4.170 -0.000 0.000 0.320 277 I C 0.915 176.982 176.117 -0.085 0.000 1.276 277 I CA 0.297 61.546 61.300 -0.085 0.000 1.164 277 I CB -0.021 37.926 38.000 -0.087 0.000 1.009 277 I HN 0.158 nan 8.210 nan 0.000 0.431 278 L N 0.619 121.794 121.223 -0.080 0.000 3.014 278 L HA 0.492 4.832 4.340 -0.000 0.000 0.263 278 L C 2.239 179.057 176.870 -0.087 0.000 1.207 278 L CA 0.115 54.905 54.840 -0.083 0.000 1.017 278 L CB 0.402 42.420 42.059 -0.068 0.000 1.360 278 L HN 0.325 nan 8.230 nan 0.000 0.560 279 A N 0.267 123.034 122.820 -0.089 0.000 1.872 279 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 279 A C 2.096 179.628 177.584 -0.088 0.000 1.187 279 A CA 1.496 53.482 52.037 -0.085 0.000 0.614 279 A CB -0.639 18.312 19.000 -0.083 0.000 0.826 279 A HN 0.375 nan 8.150 nan 0.000 0.442 280 G N -0.030 108.703 108.800 -0.111 0.000 2.920 280 G HA2 0.262 4.222 3.960 -0.000 0.000 0.208 280 G HA3 0.262 4.222 3.960 -0.000 0.000 0.208 280 G C 0.813 175.602 174.900 -0.185 0.000 1.159 280 G CA 0.773 45.806 45.100 -0.111 0.000 0.784 280 G HN 0.650 nan 8.290 nan 0.000 0.535 281 T N -2.051 112.395 114.554 -0.181 0.000 2.860 281 T HA 0.223 4.573 4.350 -0.000 0.000 0.299 281 T C 1.202 175.835 174.700 -0.112 0.000 1.045 281 T CA 0.093 62.060 62.100 -0.222 0.000 1.071 281 T CB 1.878 70.654 68.868 -0.153 0.000 0.985 281 T HN 0.084 nan 8.240 nan 0.000 0.537 282 E N 1.005 121.154 120.200 -0.085 0.000 2.048 282 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 282 E C 1.801 178.415 176.600 0.025 0.000 1.021 282 E CA 1.981 58.418 56.400 0.062 0.000 0.825 282 E CB -0.418 29.320 29.700 0.064 0.000 0.756 282 E HN 0.840 nan 8.360 nan 0.000 0.454 283 E N 0.150 120.336 120.200 -0.023 0.000 2.478 283 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 283 E C 0.138 176.701 176.600 -0.061 0.000 1.046 283 E CA 0.612 56.985 56.400 -0.046 0.000 0.870 283 E CB -0.028 29.631 29.700 -0.068 0.000 0.818 283 E HN 0.273 nan 8.360 nan 0.000 0.527 284 S N 1.086 116.758 115.700 -0.045 0.000 2.584 284 S HA 0.310 4.780 4.470 -0.000 0.000 0.273 284 S C -2.340 172.246 174.600 -0.023 0.000 1.311 284 S CA -1.741 56.431 58.200 -0.045 0.000 1.034 284 S CB 0.883 64.052 63.200 -0.052 0.000 0.939 284 S HN -0.170 nan 8.310 nan 0.000 0.513 285 P HA 0.370 nan 4.420 nan 0.000 0.264 285 P C 0.667 177.973 177.300 0.010 0.000 1.179 285 P CA 0.700 63.801 63.100 0.001 0.000 0.763 285 P CB 0.057 31.748 31.700 -0.015 0.000 0.806 286 G N 1.158 109.982 108.800 0.040 0.000 2.334 286 G HA2 0.277 4.237 3.960 -0.000 0.000 0.249 286 G HA3 0.277 4.237 3.960 -0.000 0.000 0.249 286 G C -1.765 173.185 174.900 0.083 0.000 1.327 286 G CA -0.426 44.708 45.100 0.057 0.000 0.979 286 G HN 0.543 nan 8.290 nan 0.000 0.471 287 E N 0.401 120.662 120.200 0.103 0.000 2.334 287 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 287 E C -0.673 175.996 176.600 0.116 0.000 0.899 287 E CA -0.613 55.857 56.400 0.116 0.000 0.813 287 E CB 1.085 30.875 29.700 0.151 0.000 1.318 287 E HN 0.527 nan 8.360 nan 0.000 0.399 288 K N 2.722 123.160 120.400 0.063 0.000 2.430 288 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 288 K C -0.224 176.404 176.600 0.047 0.000 1.063 288 K CA 0.451 56.736 56.287 -0.004 0.000 1.071 288 K CB 0.497 32.939 32.500 -0.096 0.000 0.899 288 K HN 0.422 nan 8.250 nan 0.000 0.473 289 E N 3.948 124.208 120.200 0.100 0.000 2.528 289 E HA 0.057 4.407 4.350 -0.000 0.000 0.277 289 E C -1.035 175.653 176.600 0.147 0.000 0.980 289 E CA -0.457 56.036 56.400 0.155 0.000 0.796 289 E CB 0.699 30.596 29.700 0.328 0.000 1.427 289 E HN 0.367 nan 8.360 nan 0.000 0.394 290 L N 6.959 128.220 121.223 0.063 0.000 2.562 290 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 290 L C -0.691 176.201 176.870 0.036 0.000 1.167 290 L CA 0.612 55.482 54.840 0.050 0.000 0.917 290 L CB -0.454 41.614 42.059 0.014 0.000 1.187 290 L HN 0.640 nan 8.230 nan 0.000 0.482 291 I N 3.149 123.731 120.570 0.019 0.000 2.474 291 I HA 0.774 4.944 4.170 -0.000 0.000 0.294 291 I C 0.787 176.880 176.117 -0.040 0.000 1.005 291 I CA 0.104 61.368 61.300 -0.059 0.000 1.113 291 I CB 1.842 39.735 38.000 -0.178 0.000 1.289 291 I HN 0.774 nan 8.210 nan 0.000 0.436 292 G N 5.407 114.190 108.800 -0.029 0.000 2.620 292 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.315 292 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.315 292 G C 0.449 175.361 174.900 0.021 0.000 1.179 292 G CA 0.855 45.953 45.100 -0.004 0.000 0.971 292 G HN 1.161 nan 8.290 nan 0.000 0.544 293 D N 0.213 120.641 120.400 0.046 0.000 2.520 293 D HA 0.225 4.864 4.640 -0.000 0.000 0.223 293 D C 0.880 177.226 176.300 0.077 0.000 1.186 293 D CA 1.285 55.315 54.000 0.051 0.000 0.821 293 D CB -0.113 40.711 40.800 0.040 0.000 1.072 293 D HN 1.006 nan 8.370 nan 0.000 0.518 294 T N -1.094 113.538 114.554 0.129 0.000 2.856 294 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 294 T C -0.006 174.837 174.700 0.238 0.000 1.008 294 T CA -0.763 61.438 62.100 0.168 0.000 0.997 294 T CB 2.442 71.424 68.868 0.190 0.000 0.992 294 T HN -0.138 nan 8.240 nan 0.000 0.454 295 V N 3.326 123.329 119.914 0.149 0.000 2.555 295 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 295 V C -0.586 175.629 176.094 0.201 0.000 1.044 295 V CA -0.070 62.297 62.300 0.113 0.000 1.026 295 V CB -0.076 31.666 31.823 -0.135 0.000 0.981 295 V HN 0.821 nan 8.190 nan 0.000 0.480 296 Y N 3.102 123.392 120.300 -0.016 0.000 3.012 296 Y HA 0.641 5.191 4.550 -0.000 0.000 0.324 296 Y C 0.335 176.185 175.900 -0.085 0.000 1.342 296 Y CA -1.217 56.848 58.100 -0.058 0.000 1.076 296 Y CB 1.178 39.564 38.460 -0.124 0.000 1.372 296 Y HN 0.370 nan 8.280 nan 0.000 0.688 297 K N -0.178 120.179 120.400 -0.071 0.000 2.523 297 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 297 K C -2.077 174.286 176.600 -0.396 0.000 0.932 297 K CA -0.580 55.641 56.287 -0.111 0.000 0.812 297 K CB 2.297 34.776 32.500 -0.035 0.000 1.326 297 K HN 0.472 nan 8.250 nan 0.000 0.433 335 V N 0.707 120.526 119.914 -0.158 0.000 3.232 335 V HA 0.837 4.957 4.120 -0.000 0.000 0.303 335 V C -0.505 175.429 176.094 -0.267 0.000 1.311 335 V CA -0.133 62.069 62.300 -0.164 0.000 1.061 335 V CB 1.966 33.717 31.823 -0.121 0.000 1.085 335 V HN 0.710 nan 8.190 nan 0.000 0.447 336 K N 1.776 121.952 120.400 -0.372 0.000 2.180 336 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 336 K C -0.675 175.836 176.600 -0.149 0.000 1.014 336 K CA 0.235 56.255 56.287 -0.444 0.000 0.913 336 K CB 0.214 32.451 32.500 -0.438 0.000 1.008 336 K HN 0.906 nan 8.250 nan 0.000 0.490 337 Y N -0.048 120.132 120.300 -0.200 0.000 2.300 337 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 337 Y C 1.273 177.122 175.900 -0.084 0.000 1.270 337 Y CA 0.860 58.898 58.100 -0.104 0.000 1.352 337 Y CB 1.461 39.888 38.460 -0.055 0.000 1.286 337 Y HN 0.689 nan 8.280 nan 0.000 0.536 338 K N 2.015 121.952 120.400 -0.772 0.000 2.585 338 K HA 0.564 4.884 4.320 -0.000 0.000 0.210 338 K C 0.690 176.893 176.600 -0.661 0.000 1.294 338 K CA 0.544 56.517 56.287 -0.523 0.000 1.025 338 K CB -0.184 32.131 32.500 -0.309 0.000 1.076 338 K HN 1.651 nan 8.250 nan 0.000 0.613 339 G N -0.654 107.372 108.800 -1.291 0.000 2.542 339 G HA2 0.245 4.205 3.960 -0.000 0.000 0.235 339 G HA3 0.245 4.205 3.960 -0.000 0.000 0.235 339 G C 0.242 174.948 174.900 -0.324 0.000 1.286 339 G CA 0.624 45.343 45.100 -0.634 0.000 0.904 339 G HN 1.517 nan 8.290 nan 0.000 0.577 340 E N -0.618 119.503 120.200 -0.132 0.000 2.360 340 E HA 0.547 4.897 4.350 -0.000 0.000 0.269 340 E C 1.586 178.128 176.600 -0.096 0.000 1.022 340 E CA 0.873 57.223 56.400 -0.082 0.000 0.887 340 E CB 0.439 30.115 29.700 -0.041 0.000 0.990 340 E HN 1.727 nan 8.360 nan 0.000 0.426 341 M N 0.902 120.452 119.600 -0.084 0.000 2.319 341 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 341 M C 1.813 178.086 176.300 -0.045 0.000 1.068 341 M CA 2.209 57.464 55.300 -0.074 0.000 1.118 341 M CB -0.104 32.453 32.600 -0.072 0.000 1.395 341 M HN 0.756 nan 8.290 nan 0.000 0.435 342 E N 0.988 121.162 120.200 -0.042 0.000 2.114 342 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 342 E C 2.154 178.762 176.600 0.014 0.000 1.008 342 E CA 1.789 58.174 56.400 -0.025 0.000 0.810 342 E CB -0.650 29.019 29.700 -0.053 0.000 0.739 342 E HN 0.680 nan 8.360 nan 0.000 0.456 343 G N -0.014 108.784 108.800 -0.004 0.000 2.448 343 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 343 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 343 G C 1.523 176.455 174.900 0.052 0.000 1.127 343 G CA 1.086 46.203 45.100 0.029 0.000 0.766 343 G HN 0.254 nan 8.290 nan 0.000 0.552 344 V N 0.280 120.200 119.914 0.010 0.000 2.331 344 V HA -0.078 4.042 4.120 -0.000 0.000 0.242 344 V C 2.876 178.976 176.094 0.010 0.000 1.034 344 V CA 1.005 63.303 62.300 -0.003 0.000 1.027 344 V CB -0.662 31.137 31.823 -0.039 0.000 0.667 344 V HN 0.184 nan 8.190 nan 0.000 0.457 345 V N -0.255 119.667 119.914 0.013 0.000 2.278 345 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 345 V C 2.364 178.485 176.094 0.044 0.000 1.062 345 V CA 2.816 65.126 62.300 0.016 0.000 1.038 345 V CB -0.885 30.947 31.823 0.014 0.000 0.646 345 V HN 0.668 nan 8.190 nan 0.000 0.447 346 Y N 0.230 120.507 120.300 -0.038 0.000 2.333 346 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 346 Y C 2.696 178.580 175.900 -0.026 0.000 1.144 346 Y CA 2.015 60.096 58.100 -0.031 0.000 1.228 346 Y CB -0.140 38.300 38.460 -0.033 0.000 0.985 346 Y HN 0.220 nan 8.280 nan 0.000 0.542 347 Q N 0.177 119.966 119.800 -0.018 0.000 2.083 347 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 347 Q C 2.168 178.102 176.000 -0.110 0.000 0.969 347 Q CA 1.634 57.390 55.803 -0.077 0.000 0.838 347 Q CB -0.174 28.563 28.738 -0.003 0.000 0.900 347 Q HN 0.610 nan 8.270 nan 0.000 0.436 348 L N -0.208 120.969 121.223 -0.075 0.000 2.072 348 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 348 L C 2.510 179.327 176.870 -0.088 0.000 1.079 348 L CA 0.590 55.388 54.840 -0.069 0.000 0.752 348 L CB -0.466 41.563 42.059 -0.050 0.000 0.906 348 L HN 0.002 nan 8.230 nan 0.000 0.436 349 V N 0.432 120.283 119.914 -0.106 0.000 2.343 349 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 349 V C 2.618 178.616 176.094 -0.159 0.000 1.051 349 V CA 2.057 64.291 62.300 -0.111 0.000 1.036 349 V CB -1.219 30.550 31.823 -0.092 0.000 0.654 349 V HN 0.566 nan 8.190 nan 0.000 0.451 350 G N -0.244 108.392 108.800 -0.274 0.000 2.422 350 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 350 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 350 G C 1.557 176.360 174.900 -0.161 0.000 1.140 350 G CA 0.877 45.801 45.100 -0.294 0.000 0.775 350 G HN 0.590 nan 8.290 nan 0.000 0.545 351 G N 0.385 109.110 108.800 -0.124 0.000 2.408 351 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.215 351 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.215 351 G C 1.649 176.527 174.900 -0.037 0.000 1.156 351 G CA 0.421 45.482 45.100 -0.065 0.000 0.793 351 G HN 0.350 nan 8.290 nan 0.000 0.535 352 L N 0.213 121.408 121.223 -0.047 0.000 2.017 352 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 352 L C 3.124 179.983 176.870 -0.018 0.000 1.073 352 L CA 1.379 56.203 54.840 -0.027 0.000 0.745 352 L CB -0.323 41.715 42.059 -0.034 0.000 0.894 352 L HN 0.226 nan 8.230 nan 0.000 0.432 353 R N -0.785 119.690 120.500 -0.042 0.000 2.094 353 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 353 R C 2.452 178.740 176.300 -0.019 0.000 1.137 353 R CA 1.783 57.859 56.100 -0.039 0.000 0.943 353 R CB -0.718 29.542 30.300 -0.066 0.000 0.850 353 R HN 0.337 nan 8.270 nan 0.000 0.433 354 S N 0.298 115.992 115.700 -0.011 0.000 2.374 354 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 354 S C 2.220 176.909 174.600 0.147 0.000 1.037 354 S CA 1.612 59.833 58.200 0.034 0.000 1.024 354 S CB -0.460 62.773 63.200 0.056 0.000 0.861 354 S HN 0.566 nan 8.310 nan 0.000 0.456 355 C N 2.069 121.451 119.300 0.136 0.000 2.455 355 C HA -0.019 4.441 4.460 -0.000 0.000 0.281 355 C C 2.762 177.841 174.990 0.149 0.000 1.237 355 C CA 1.430 60.551 59.018 0.172 0.000 1.726 355 C CB -1.426 26.360 27.740 0.076 0.000 2.068 355 C HN 0.649 nan 8.230 nan 0.000 0.466 356 M N 1.001 120.644 119.600 0.072 0.000 2.146 356 M HA -0.148 4.332 4.480 -0.000 0.000 0.256 356 M C 2.189 178.514 176.300 0.041 0.000 1.075 356 M CA 2.157 57.483 55.300 0.045 0.000 1.082 356 M CB -2.078 30.526 32.600 0.006 0.000 1.355 356 M HN 0.739 nan 8.290 nan 0.000 0.402 357 G N -1.151 107.661 108.800 0.019 0.000 2.418 357 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 357 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 357 G C 1.332 176.201 174.900 -0.051 0.000 1.158 357 G CA 0.560 45.633 45.100 -0.045 0.000 0.771 357 G HN 0.419 nan 8.290 nan 0.000 0.545 358 Y N -0.534 119.764 120.300 -0.004 0.000 2.293 358 Y HA 0.076 4.626 4.550 -0.000 0.000 0.291 358 Y C 2.450 178.360 175.900 0.016 0.000 1.137 358 Y CA 0.411 58.511 58.100 0.001 0.000 1.202 358 Y CB 0.040 38.501 38.460 0.002 0.000 0.990 358 Y HN 0.114 nan 8.280 nan 0.000 0.537 359 L N -0.683 120.651 121.223 0.184 0.000 2.599 359 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 359 L C 1.386 178.316 176.870 0.100 0.000 1.141 359 L CA 0.917 55.834 54.840 0.130 0.000 0.877 359 L CB -0.689 41.438 42.059 0.114 0.000 1.009 359 L HN 0.269 nan 8.230 nan 0.000 0.447 360 G N 0.005 108.854 108.800 0.082 0.000 2.350 360 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.298 360 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.298 360 G C 0.110 175.047 174.900 0.062 0.000 1.037 360 G CA 0.522 45.669 45.100 0.078 0.000 1.074 360 G HN 0.326 nan 8.290 nan 0.000 0.511 361 S N -0.916 114.806 115.700 0.037 0.000 2.521 361 S HA 0.748 5.218 4.470 -0.000 0.000 0.295 361 S C 0.711 175.304 174.600 -0.011 0.000 1.098 361 S CA 0.120 58.327 58.200 0.011 0.000 0.999 361 S CB 2.071 65.274 63.200 0.005 0.000 1.034 361 S HN 1.389 nan 8.310 nan 0.000 0.483 362 A N 1.767 124.571 122.820 -0.026 0.000 2.465 362 A HA 0.621 4.941 4.320 -0.000 0.000 0.255 362 A C 0.499 178.047 177.584 -0.059 0.000 1.274 362 A CA -0.008 52.008 52.037 -0.034 0.000 0.920 362 A CB -0.272 18.713 19.000 -0.025 0.000 1.033 362 A HN 0.914 nan 8.150 nan 0.000 0.516 363 S N -1.972 113.675 115.700 -0.088 0.000 2.655 363 S HA 0.448 4.918 4.470 -0.000 0.000 0.266 363 S C 0.217 174.687 174.600 -0.217 0.000 1.149 363 S CA -0.463 57.653 58.200 -0.140 0.000 0.818 363 S CB 0.034 63.145 63.200 -0.149 0.000 1.130 363 S HN -0.052 nan 8.310 nan 0.000 0.476 364 I N 0.950 121.315 120.570 -0.342 0.000 2.406 364 I HA 0.032 4.202 4.170 -0.000 0.000 0.249 364 I C 2.580 178.129 176.117 -0.946 0.000 1.122 364 I CA 1.480 62.430 61.300 -0.583 0.000 1.431 364 I CB -1.640 35.985 38.000 -0.626 0.000 1.087 364 I HN 0.951 nan 8.210 nan 0.000 0.424 365 E N 1.357 121.092 120.200 -0.773 0.000 2.086 365 E HA -0.289 4.061 4.350 -0.000 0.000 0.205 365 E C 2.176 178.640 176.600 -0.226 0.000 1.027 365 E CA 2.050 58.136 56.400 -0.523 0.000 0.830 365 E CB 0.005 29.546 29.700 -0.265 0.000 0.751 365 E HN 0.435 nan 8.360 nan 0.000 0.456 366 E N -0.438 119.661 120.200 -0.169 0.000 2.112 366 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 366 E C 2.152 178.742 176.600 -0.016 0.000 0.979 366 E CA 0.394 56.761 56.400 -0.056 0.000 0.814 366 E CB 0.014 29.685 29.700 -0.049 0.000 0.762 366 E HN 0.184 nan 8.360 nan 0.000 0.460 367 L N 0.586 121.764 121.223 -0.075 0.000 1.970 367 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 367 L C 1.953 178.921 176.870 0.163 0.000 1.071 367 L CA 1.731 56.577 54.840 0.010 0.000 0.751 367 L CB -0.615 41.413 42.059 -0.051 0.000 0.889 367 L HN 0.291 nan 8.230 nan 0.000 0.432 368 W N -0.178 121.146 121.300 0.040 0.000 2.325 368 W HA -0.235 4.425 4.660 -0.000 0.000 0.299 368 W C 2.700 179.242 176.519 0.038 0.000 1.215 368 W CA 1.405 58.775 57.345 0.041 0.000 1.244 368 W CB -1.077 28.403 29.460 0.033 0.000 1.140 368 W HN 0.186 nan 8.180 nan 0.000 0.523 369 K N 0.867 121.417 120.400 0.250 0.000 2.076 369 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 369 K C 1.893 178.560 176.600 0.113 0.000 1.051 369 K CA 1.598 57.977 56.287 0.153 0.000 0.949 369 K CB -0.340 32.221 32.500 0.102 0.000 0.726 369 K HN 0.115 nan 8.250 nan 0.000 0.443 370 K N -0.843 119.621 120.400 0.106 0.000 2.373 370 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 370 K C -0.050 176.611 176.600 0.102 0.000 1.025 370 K CA -0.154 56.186 56.287 0.088 0.000 1.115 370 K CB 0.661 33.203 32.500 0.071 0.000 0.858 370 K HN -0.179 nan 8.250 nan 0.000 0.525 371 S N 1.980 117.760 115.700 0.133 0.000 2.573 371 S HA 0.140 4.610 4.470 -0.000 0.000 0.277 371 S C 0.044 174.724 174.600 0.133 0.000 1.346 371 S CA -0.000 58.291 58.200 0.152 0.000 1.034 371 S CB 0.617 63.937 63.200 0.200 0.000 0.879 371 S HN 0.608 nan 8.310 nan 0.000 0.528 372 S N 1.092 116.881 115.700 0.149 0.000 2.552 372 S HA 0.686 5.156 4.470 -0.000 0.000 0.272 372 S C -1.355 173.355 174.600 0.182 0.000 1.150 372 S CA -1.088 57.171 58.200 0.099 0.000 0.849 372 S CB 0.987 64.207 63.200 0.035 0.000 1.113 372 S HN 0.878 nan 8.310 nan 0.000 0.458 373 Y N -0.658 119.660 120.300 0.030 0.000 2.625 373 Y HA 0.862 5.412 4.550 0.000 0.000 0.338 373 Y C -1.049 174.860 175.900 0.015 0.000 1.123 373 Y CA -1.353 56.761 58.100 0.024 0.000 1.046 373 Y CB 0.901 39.379 38.460 0.030 0.000 1.299 373 Y HN 0.970 nan 8.280 nan 0.000 0.464 374 V N -1.407 118.622 119.914 0.193 0.000 2.960 374 V HA 0.644 4.764 4.120 -0.000 0.000 0.315 374 V C -0.660 175.541 176.094 0.178 0.000 1.087 374 V CA -1.203 61.157 62.300 0.100 0.000 0.982 374 V CB 1.877 33.728 31.823 0.047 0.000 1.039 374 V HN 0.905 nan 8.190 nan 0.000 0.437 375 E N 2.471 122.740 120.200 0.116 0.000 2.283 375 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 375 E C -0.981 175.658 176.600 0.064 0.000 1.027 375 E CA -0.620 55.844 56.400 0.107 0.000 0.843 375 E CB 1.532 31.281 29.700 0.082 0.000 1.062 375 E HN 0.534 nan 8.360 nan 0.000 0.401 376 I N 2.235 122.839 120.570 0.057 0.000 2.377 376 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 376 I C 0.969 177.103 176.117 0.030 0.000 0.987 376 I CA -0.603 60.719 61.300 0.038 0.000 1.185 376 I CB 1.157 39.178 38.000 0.035 0.000 1.341 376 I HN 0.486 nan 8.210 nan 0.000 0.455 377 T N 0.197 114.764 114.554 0.022 0.000 3.341 377 T HA 0.150 4.500 4.350 -0.000 0.000 0.234 377 T C 1.267 175.977 174.700 0.016 0.000 0.890 377 T CA 0.190 62.300 62.100 0.017 0.000 0.952 377 T CB -0.679 68.197 68.868 0.013 0.000 1.146 377 T HN 0.870 nan 8.240 nan 0.000 0.591 378 T N -0.743 113.823 114.554 0.019 0.000 11.848 378 T HA -0.377 3.973 4.350 -0.000 0.000 0.419 378 T C 1.120 175.828 174.700 0.013 0.000 1.442 378 T CA 1.860 63.971 62.100 0.018 0.000 2.400 378 T CB -2.631 66.248 68.868 0.019 0.000 2.877 378 T HN 1.245 nan 8.240 nan 0.000 0.914 379 S N 0.000 115.706 115.700 0.011 0.000 2.498 379 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 379 S CA 0.000 58.205 58.200 0.007 0.000 1.107 379 S CB 0.000 63.204 63.200 0.006 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517