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 3o6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 A N 0.000 122.823 122.820 0.005 0.000 2.483 2 A HA 0.481 4.793 4.320 -0.014 0.000 0.238 2 A C 0.598 178.189 177.584 0.012 0.000 1.070 2 A CA -0.085 51.958 52.037 0.010 0.000 0.770 2 A CB -0.225 18.781 19.000 0.010 0.000 1.008 2 A HN 0.659 nan 8.150 nan 0.000 0.497 3 N N 1.268 119.981 118.700 0.022 0.000 2.356 3 N HA 0.132 4.863 4.740 -0.014 0.000 0.252 3 N C 0.040 175.566 175.510 0.027 0.000 1.241 3 N CA 0.629 53.697 53.050 0.031 0.000 0.861 3 N CB 0.409 38.930 38.487 0.058 0.000 1.075 3 N HN 0.715 nan 8.380 nan 0.000 0.461 4 K N 0.348 120.759 120.400 0.018 0.000 2.395 4 K HA 0.360 4.671 4.320 -0.014 0.000 0.247 4 K C -0.830 175.783 176.600 0.022 0.000 0.973 4 K CA -0.593 55.702 56.287 0.013 0.000 0.828 4 K CB 1.137 33.633 32.500 -0.006 0.000 1.272 4 K HN 0.300 nan 8.250 nan 0.000 0.439 5 T N 1.991 116.564 114.554 0.031 0.000 2.871 5 T HA 0.056 4.398 4.350 -0.014 0.000 0.296 5 T C -0.139 174.572 174.700 0.018 0.000 0.998 5 T CA -0.193 61.938 62.100 0.052 0.000 1.162 5 T CB 0.239 69.131 68.868 0.039 0.000 0.947 5 T HN 0.300 nan 8.240 nan 0.000 0.536 6 V N 5.361 125.288 119.914 0.022 0.000 2.498 6 V HA 0.158 4.270 4.120 -0.014 0.000 0.279 6 V C 0.462 176.557 176.094 0.001 0.000 1.048 6 V CA -0.576 61.666 62.300 -0.097 0.000 0.967 6 V CB 1.449 33.023 31.823 -0.414 0.000 0.988 6 V HN 0.640 nan 8.190 nan 0.000 0.473 7 V N 6.578 126.471 119.914 -0.036 0.000 2.408 7 V HA 0.224 4.336 4.120 -0.014 0.000 0.267 7 V C 0.110 176.191 176.094 -0.022 0.000 1.047 7 V CA -0.252 62.044 62.300 -0.006 0.000 0.937 7 V CB 1.427 33.239 31.823 -0.019 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.567 124.496 119.914 0.024 0.000 2.370 8 V HA 0.314 4.425 4.120 -0.014 0.000 0.279 8 V C 0.522 176.594 176.094 -0.037 0.000 1.029 8 V CA -0.206 62.090 62.300 -0.005 0.000 0.870 8 V CB 1.716 33.571 31.823 0.054 0.000 0.984 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.948 118.461 114.554 -0.068 0.000 2.845 9 T HA 0.570 4.911 4.350 -0.014 0.000 0.288 9 T C -0.150 174.484 174.700 -0.111 0.000 0.980 9 T CA 0.159 62.207 62.100 -0.087 0.000 1.071 9 T CB 1.163 69.982 68.868 -0.083 0.000 0.941 9 T HN 0.937 nan 8.240 nan 0.000 0.487 10 T N 3.420 117.886 114.554 -0.147 0.000 2.645 10 T HA 0.700 5.042 4.350 -0.014 0.000 0.300 10 T C -1.786 172.786 174.700 -0.214 0.000 1.210 10 T CA -0.649 61.346 62.100 -0.175 0.000 1.034 10 T CB 1.096 69.856 68.868 -0.181 0.000 1.537 10 T HN 0.671 nan 8.240 nan 0.000 0.492 11 I N 1.385 121.816 120.570 -0.231 0.000 2.722 11 I HA 0.503 4.664 4.170 -0.014 0.000 0.295 11 I C -1.257 174.754 176.117 -0.178 0.000 1.161 11 I CA -1.151 59.997 61.300 -0.254 0.000 1.032 11 I CB 1.701 39.428 38.000 -0.454 0.000 1.244 11 I HN 0.569 nan 8.210 nan 0.000 0.421 12 L N 6.297 127.441 121.223 -0.132 0.000 2.485 12 L HA 0.302 4.634 4.340 -0.014 0.000 0.279 12 L C -0.580 176.279 176.870 -0.018 0.000 1.124 12 L CA 0.417 55.217 54.840 -0.067 0.000 0.888 12 L CB -0.043 41.992 42.059 -0.040 0.000 1.217 12 L HN 0.485 nan 8.230 nan 0.000 0.464 13 E N 2.192 122.402 120.200 0.017 0.000 2.334 13 E HA 0.245 4.586 4.350 -0.014 0.000 0.280 13 E C -1.119 175.531 176.600 0.083 0.000 0.899 13 E CA -0.315 56.147 56.400 0.104 0.000 0.813 13 E CB 1.431 31.238 29.700 0.180 0.000 1.318 13 E HN 0.379 nan 8.360 nan 0.000 0.399 14 S N 5.648 121.352 115.700 0.007 0.000 2.562 14 S HA 0.222 4.684 4.470 -0.014 0.000 0.281 14 S C -1.852 172.446 174.600 -0.503 0.000 1.333 14 S CA -0.714 57.355 58.200 -0.217 0.000 1.052 14 S CB 0.834 63.994 63.200 -0.066 0.000 0.884 14 S HN 0.495 nan 8.310 nan 0.000 0.506 15 P HA 0.175 nan 4.420 nan 0.000 0.254 15 P C -0.085 176.693 177.300 -0.870 0.000 1.494 15 P CA 0.015 62.415 63.100 -1.166 0.000 0.961 15 P CB -0.046 30.595 31.700 -1.764 0.000 1.493 16 Y N 0.012 120.072 120.300 -0.400 0.000 2.176 16 Y HA 0.029 4.568 4.550 -0.017 0.000 0.291 16 Y C 1.402 177.134 175.900 -0.281 0.000 1.122 16 Y CA 1.013 58.979 58.100 -0.223 0.000 1.128 16 Y CB -0.110 38.310 38.460 -0.067 0.000 1.005 16 Y HN -0.253 nan 8.280 nan 0.000 0.509 17 V N 1.209 121.076 119.914 -0.078 0.000 2.668 17 V HA 0.369 4.481 4.120 -0.014 0.000 0.304 17 V C -0.702 175.339 176.094 -0.089 0.000 1.071 17 V CA -0.983 61.245 62.300 -0.120 0.000 0.894 17 V CB 1.855 33.602 31.823 -0.126 0.000 1.008 17 V HN 0.066 nan 8.190 nan 0.000 0.425 18 M N 4.270 123.835 119.600 -0.058 0.000 2.446 18 M HA 0.598 5.069 4.480 -0.014 0.000 0.294 18 M C -0.830 175.519 176.300 0.082 0.000 1.158 18 M CA -0.765 54.534 55.300 -0.003 0.000 0.899 18 M CB 2.520 35.104 32.600 -0.028 0.000 1.687 18 M HN 0.562 nan 8.290 nan 0.000 0.455 19 M N 2.718 122.352 119.600 0.057 0.000 2.217 19 M HA 0.221 4.692 4.480 -0.014 0.000 0.352 19 M C -0.263 176.060 176.300 0.039 0.000 1.376 19 M CA 0.461 55.759 55.300 -0.003 0.000 1.107 19 M CB 0.305 32.771 32.600 -0.224 0.000 1.723 19 M HN 0.383 nan 8.290 nan 0.000 0.461 20 K N 2.557 122.992 120.400 0.059 0.000 2.469 20 K HA -0.082 4.229 4.320 -0.014 0.000 0.274 20 K C 0.884 177.579 176.600 0.158 0.000 0.983 20 K CA -0.121 56.226 56.287 0.100 0.000 0.974 20 K CB 0.560 33.105 32.500 0.075 0.000 0.913 20 K HN 0.434 nan 8.250 nan 0.000 0.493 21 K N 2.205 122.679 120.400 0.123 0.000 2.057 21 K HA -0.144 4.168 4.320 -0.014 0.000 0.207 21 K C 0.952 177.603 176.600 0.084 0.000 1.049 21 K CA 1.701 58.061 56.287 0.121 0.000 0.931 21 K CB -0.154 32.390 32.500 0.073 0.000 0.714 21 K HN 0.647 nan 8.250 nan 0.000 0.440 22 N N 0.398 119.120 118.700 0.037 0.000 2.389 22 N HA -0.055 4.676 4.740 -0.014 0.000 0.237 22 N C 0.583 176.045 175.510 -0.080 0.000 1.148 22 N CA 0.204 53.229 53.050 -0.043 0.000 0.854 22 N CB -0.947 37.526 38.487 -0.023 0.000 1.115 22 N HN 0.499 nan 8.380 nan 0.000 0.492 23 H N -0.821 118.222 119.070 -0.045 0.000 2.489 23 H HA 0.064 4.611 4.556 -0.014 0.000 0.295 23 H C 0.722 176.002 175.328 -0.080 0.000 1.082 23 H CA 1.132 57.127 56.048 -0.088 0.000 1.295 23 H CB 0.105 29.797 29.762 -0.116 0.000 1.380 23 H HN 0.122 nan 8.280 nan 0.000 0.548 24 E N 0.217 120.121 120.200 -0.492 0.000 2.489 24 E HA 0.039 4.381 4.350 -0.014 0.000 0.193 24 E C 1.438 177.950 176.600 -0.147 0.000 1.057 24 E CA 0.160 56.392 56.400 -0.279 0.000 0.866 24 E CB 0.086 29.592 29.700 -0.323 0.000 0.916 24 E HN 0.691 nan 8.360 nan 0.000 0.500 25 M N -0.164 119.359 119.600 -0.128 0.000 2.476 25 M HA 0.088 4.559 4.480 -0.014 0.000 0.262 25 M C 0.681 176.948 176.300 -0.055 0.000 1.111 25 M CA 0.602 55.858 55.300 -0.074 0.000 1.127 25 M CB 0.389 32.953 32.600 -0.060 0.000 1.376 25 M HN -0.060 nan 8.290 nan 0.000 0.465 26 L N -0.371 120.818 121.223 -0.057 0.000 2.332 26 L HA 0.461 4.793 4.340 -0.014 0.000 0.269 26 L C -0.225 176.612 176.870 -0.055 0.000 1.016 26 L CA -0.790 54.020 54.840 -0.049 0.000 0.809 26 L CB 1.471 43.500 42.059 -0.051 0.000 1.280 26 L HN -0.024 nan 8.230 nan 0.000 0.447 27 E N -0.261 119.907 120.200 -0.054 0.000 2.343 27 E HA 0.545 4.887 4.350 -0.014 0.000 0.270 27 E C -0.171 176.396 176.600 -0.054 0.000 0.895 27 E CA -0.236 56.135 56.400 -0.048 0.000 0.767 27 E CB 2.342 32.024 29.700 -0.030 0.000 1.248 27 E HN 0.775 nan 8.360 nan 0.000 0.440 28 G N 2.484 111.262 108.800 -0.037 0.000 2.547 28 G HA2 -0.354 3.597 3.960 -0.014 0.000 0.271 28 G HA3 -0.354 3.597 3.960 -0.014 0.000 0.271 28 G C 0.562 175.472 174.900 0.018 0.000 1.209 28 G CA 0.366 45.462 45.100 -0.006 0.000 0.959 28 G HN 0.600 nan 8.290 nan 0.000 0.563 29 N N 1.321 120.045 118.700 0.040 0.000 2.364 29 N HA -0.035 4.696 4.740 -0.014 0.000 0.183 29 N C 1.873 177.434 175.510 0.085 0.000 1.022 29 N CA 1.414 54.540 53.050 0.126 0.000 0.883 29 N CB -0.185 38.307 38.487 0.010 0.000 0.965 29 N HN 0.570 nan 8.380 nan 0.000 0.438 30 E N 0.707 120.902 120.200 -0.009 0.000 2.338 30 E HA -0.051 4.291 4.350 -0.014 0.000 0.197 30 E C 1.585 178.131 176.600 -0.089 0.000 1.007 30 E CA 0.225 56.613 56.400 -0.021 0.000 0.849 30 E CB -0.051 29.636 29.700 -0.022 0.000 0.774 30 E HN 0.432 nan 8.360 nan 0.000 0.506 31 R N -0.335 120.003 120.500 -0.271 0.000 2.193 31 R HA -0.090 4.241 4.340 -0.014 0.000 0.229 31 R C 0.180 176.200 176.300 -0.467 0.000 1.110 31 R CA 0.846 56.660 56.100 -0.477 0.000 0.988 31 R CB 0.014 29.782 30.300 -0.887 0.000 0.871 31 R HN 0.103 nan 8.270 nan 0.000 0.458 32 Y N 0.042 120.358 120.300 0.027 0.000 2.524 32 Y HA 0.316 4.857 4.550 -0.014 0.000 0.344 32 Y C 0.006 175.911 175.900 0.009 0.000 1.012 32 Y CA -1.569 56.531 58.100 0.000 0.000 1.068 32 Y CB 1.484 39.935 38.460 -0.015 0.000 1.249 32 Y HN -0.019 nan 8.280 nan 0.000 0.468 33 E N 0.399 120.679 120.200 0.133 0.000 2.408 33 E HA 0.846 5.187 4.350 -0.014 0.000 0.275 33 E C -0.641 175.788 176.600 -0.285 0.000 0.935 33 E CA -1.178 55.245 56.400 0.038 0.000 0.775 33 E CB 2.756 32.569 29.700 0.187 0.000 1.277 33 E HN 0.910 nan 8.360 nan 0.000 0.455 34 G N 0.153 108.515 108.800 -0.730 0.000 2.359 34 G HA2 -0.149 3.802 3.960 -0.014 0.000 0.303 34 G HA3 -0.149 3.802 3.960 -0.014 0.000 0.303 34 G C -0.536 173.552 174.900 -1.352 0.000 1.293 34 G CA -0.306 43.805 45.100 -1.650 0.000 0.964 34 G HN 0.619 nan 8.290 nan 0.000 0.531 35 Y N -0.156 119.277 120.300 -1.446 0.000 2.114 35 Y HA -0.153 4.390 4.550 -0.011 0.000 0.282 35 Y C 2.971 178.767 175.900 -0.174 0.000 1.165 35 Y CA 3.206 60.981 58.100 -0.542 0.000 1.148 35 Y CB -0.342 38.061 38.460 -0.094 0.000 0.972 35 Y HN 0.540 nan 8.280 nan 0.000 0.504 36 C N -1.231 118.103 119.300 0.057 0.000 2.468 36 C HA -0.020 4.431 4.460 -0.014 0.000 0.277 36 C C 2.725 177.646 174.990 -0.115 0.000 1.400 36 C CA 0.631 59.650 59.018 0.002 0.000 1.770 36 C CB -1.040 26.750 27.740 0.083 0.000 1.905 36 C HN 0.495 nan 8.230 nan 0.000 0.519 37 V N 1.275 121.116 119.914 -0.122 0.000 2.307 37 V HA -0.186 3.925 4.120 -0.014 0.000 0.245 37 V C 2.089 178.169 176.094 -0.023 0.000 1.045 37 V CA 2.210 64.484 62.300 -0.043 0.000 1.024 37 V CB -0.611 31.206 31.823 -0.010 0.000 0.651 37 V HN 0.435 nan 8.190 nan 0.000 0.449 38 D N -0.166 120.200 120.400 -0.058 0.000 2.117 38 D HA -0.124 4.508 4.640 -0.014 0.000 0.198 38 D C 1.912 178.138 176.300 -0.123 0.000 0.982 38 D CA 0.959 54.948 54.000 -0.017 0.000 0.828 38 D CB -0.312 40.539 40.800 0.085 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 0.901 121.970 121.223 -0.258 0.000 2.046 39 L HA -0.043 4.288 4.340 -0.014 0.000 0.208 39 L C 2.072 178.797 176.870 -0.243 0.000 1.077 39 L CA 1.636 56.293 54.840 -0.305 0.000 0.747 39 L CB -0.847 40.945 42.059 -0.445 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.389 122.291 122.820 -0.234 0.000 1.883 40 A HA -0.151 4.160 4.320 -0.014 0.000 0.217 40 A C 2.470 179.799 177.584 -0.425 0.000 1.186 40 A CA 2.004 53.838 52.037 -0.337 0.000 0.624 40 A CB -1.238 17.587 19.000 -0.292 0.000 0.822 40 A HN 0.577 nan 8.150 nan 0.000 0.444 41 A N -0.599 122.125 122.820 -0.160 0.000 1.902 41 A HA -0.163 4.149 4.320 -0.014 0.000 0.217 41 A C 1.994 179.533 177.584 -0.074 0.000 1.181 41 A CA 1.709 53.739 52.037 -0.012 0.000 0.623 41 A CB -0.414 18.649 19.000 0.106 0.000 0.818 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 E N -0.168 119.987 120.200 -0.075 0.000 2.047 42 E HA -0.127 4.214 4.350 -0.014 0.000 0.191 42 E C 2.097 178.699 176.600 0.003 0.000 0.987 42 E CA 0.895 57.296 56.400 0.001 0.000 0.799 42 E CB -0.348 29.334 29.700 -0.030 0.000 0.752 42 E HN 0.530 nan 8.360 nan 0.000 0.449 43 I N 1.309 121.795 120.570 -0.139 0.000 2.163 43 I HA -0.237 3.925 4.170 -0.014 0.000 0.243 43 I C 2.495 178.377 176.117 -0.392 0.000 1.085 43 I CA 1.176 62.375 61.300 -0.168 0.000 1.347 43 I CB -1.456 36.460 38.000 -0.140 0.000 1.044 43 I HN -0.043 nan 8.210 nan 0.000 0.408 44 A N 0.498 122.912 122.820 -0.676 0.000 1.940 44 A HA -0.261 4.050 4.320 -0.014 0.000 0.219 44 A C 2.472 179.649 177.584 -0.678 0.000 1.176 44 A CA 1.992 53.261 52.037 -1.279 0.000 0.631 44 A CB -0.570 17.939 19.000 -0.818 0.000 0.814 44 A HN 0.407 nan 8.150 nan 0.000 0.446 45 K N -1.321 118.886 120.400 -0.321 0.000 2.001 45 K HA -0.201 4.111 4.320 -0.014 0.000 0.208 45 K C 1.889 178.335 176.600 -0.256 0.000 1.048 45 K CA 1.729 57.881 56.287 -0.224 0.000 0.932 45 K CB -0.279 32.125 32.500 -0.161 0.000 0.715 45 K HN 0.618 nan 8.250 nan 0.000 0.437 46 H N -1.172 117.791 119.070 -0.179 0.000 2.491 46 H HA -0.022 4.526 4.556 -0.013 0.000 0.290 46 H C 1.621 176.886 175.328 -0.104 0.000 1.050 46 H CA 1.366 57.345 56.048 -0.114 0.000 1.309 46 H CB 0.118 29.830 29.762 -0.084 0.000 1.392 46 H HN 0.234 nan 8.280 nan 0.000 0.554 47 C N -0.560 118.688 119.300 -0.087 0.000 2.791 47 C HA 0.381 4.832 4.460 -0.014 0.000 0.270 47 C C 1.548 176.533 174.990 -0.009 0.000 1.257 47 C CA 0.420 59.432 59.018 -0.010 0.000 1.699 47 C CB -0.612 27.202 27.740 0.122 0.000 1.904 47 C HN 0.810 nan 8.230 nan 0.000 0.603 48 G N 2.110 110.831 108.800 -0.133 0.000 2.314 48 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.292 48 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.292 48 G C -0.347 174.588 174.900 0.058 0.000 1.059 48 G CA 0.611 45.678 45.100 -0.055 0.000 0.982 48 G HN 0.748 nan 8.290 nan 0.000 0.505 49 F N -1.905 118.073 119.950 0.046 0.000 2.593 49 F HA 0.876 5.394 4.527 -0.015 0.000 0.320 49 F C -0.131 175.748 175.800 0.131 0.000 1.060 49 F CA -2.565 55.475 58.000 0.066 0.000 0.940 49 F CB 1.441 40.471 39.000 0.051 0.000 1.268 49 F HN 0.015 nan 8.300 nan 0.000 0.475 50 K N 1.590 122.246 120.400 0.426 0.000 2.118 50 K HA 0.455 4.766 4.320 -0.014 0.000 0.267 50 K C -1.654 175.224 176.600 0.463 0.000 0.991 50 K CA -0.664 55.815 56.287 0.320 0.000 0.916 50 K CB 1.574 34.158 32.500 0.140 0.000 1.041 50 K HN 0.876 nan 8.250 nan 0.000 0.455 51 Y N -0.909 119.512 120.300 0.202 0.000 2.597 51 Y HA 0.456 4.998 4.550 -0.014 0.000 0.340 51 Y C -1.404 174.554 175.900 0.097 0.000 1.097 51 Y CA -1.341 56.862 58.100 0.172 0.000 1.037 51 Y CB 1.138 39.773 38.460 0.292 0.000 1.305 51 Y HN 0.367 nan 8.280 nan 0.000 0.463 52 K N 3.723 124.198 120.400 0.126 0.000 2.450 52 K HA 0.537 4.848 4.320 -0.014 0.000 0.257 52 K C -1.667 175.016 176.600 0.138 0.000 0.953 52 K CA -0.582 55.733 56.287 0.048 0.000 0.844 52 K CB 1.045 33.565 32.500 0.032 0.000 1.103 52 K HN 0.923 nan 8.250 nan 0.000 0.429 53 L N 3.878 125.190 121.223 0.149 0.000 2.410 53 L HA 0.202 4.534 4.340 -0.014 0.000 0.273 53 L C 0.355 177.232 176.870 0.011 0.000 1.152 53 L CA 0.030 54.921 54.840 0.085 0.000 0.855 53 L CB 0.904 42.997 42.059 0.057 0.000 1.129 53 L HN 0.777 nan 8.230 nan 0.000 0.463 54 T N 1.064 115.579 114.554 -0.064 0.000 2.886 54 T HA 0.546 4.887 4.350 -0.014 0.000 0.292 54 T C -0.441 174.173 174.700 -0.143 0.000 1.012 54 T CA -0.879 61.182 62.100 -0.065 0.000 0.982 54 T CB 1.577 70.433 68.868 -0.019 0.000 1.018 54 T HN 0.155 nan 8.240 nan 0.000 0.451 55 I N 3.607 124.093 120.570 -0.140 0.000 2.371 55 I HA 0.207 4.368 4.170 -0.014 0.000 0.290 55 I C 1.112 177.175 176.117 -0.090 0.000 1.028 55 I CA -1.083 60.127 61.300 -0.151 0.000 1.345 55 I CB 1.049 38.976 38.000 -0.122 0.000 1.407 55 I HN 0.688 nan 8.210 nan 0.000 0.501 56 V N 7.920 127.770 119.914 -0.106 0.000 2.583 56 V HA -0.033 4.078 4.120 -0.014 0.000 0.302 56 V C 1.666 177.731 176.094 -0.049 0.000 1.033 56 V CA 1.006 63.260 62.300 -0.077 0.000 1.194 56 V CB 0.778 32.540 31.823 -0.102 0.000 0.879 56 V HN 1.047 nan 8.190 nan 0.000 0.482 57 G N 5.110 113.896 108.800 -0.023 0.000 2.469 57 G HA2 -0.250 3.702 3.960 -0.014 0.000 0.220 57 G HA3 -0.250 3.702 3.960 -0.014 0.000 0.220 57 G C 0.916 175.813 174.900 -0.004 0.000 1.136 57 G CA 0.925 46.020 45.100 -0.008 0.000 0.759 57 G HN 1.017 nan 8.290 nan 0.000 0.562 58 D N -0.764 119.635 120.400 -0.001 0.000 2.339 58 D HA 0.211 4.842 4.640 -0.014 0.000 0.217 58 D C 1.670 177.971 176.300 0.001 0.000 1.050 58 D CA 0.447 54.453 54.000 0.009 0.000 0.856 58 D CB -0.664 40.152 40.800 0.027 0.000 0.922 58 D HN 0.469 nan 8.370 nan 0.000 0.518 59 G N 0.408 109.192 108.800 -0.027 0.000 2.203 59 G HA2 -0.340 3.612 3.960 -0.014 0.000 0.263 59 G HA3 -0.340 3.612 3.960 -0.014 0.000 0.263 59 G C 0.019 174.884 174.900 -0.058 0.000 1.012 59 G CA 0.578 45.648 45.100 -0.050 0.000 0.749 59 G HN 0.498 nan 8.290 nan 0.000 0.512 60 K N -1.708 118.661 120.400 -0.051 0.000 2.267 60 K HA 0.599 4.911 4.320 -0.014 0.000 0.246 60 K C 0.670 177.235 176.600 -0.058 0.000 0.954 60 K CA -1.093 55.198 56.287 0.007 0.000 0.824 60 K CB 1.190 33.738 32.500 0.081 0.000 1.167 60 K HN 0.006 nan 8.250 nan 0.000 0.431 61 Y N 0.614 120.952 120.300 0.063 0.000 2.130 61 Y HA 0.052 4.594 4.550 -0.012 0.000 0.287 61 Y C 1.159 177.117 175.900 0.097 0.000 1.124 61 Y CA 1.247 59.383 58.100 0.059 0.000 1.118 61 Y CB 0.446 38.942 38.460 0.060 0.000 0.994 61 Y HN 0.759 nan 8.280 nan 0.000 0.497 62 G N -0.880 108.107 108.800 0.310 0.000 2.177 62 G HA2 0.484 4.436 3.960 -0.014 0.000 0.202 62 G HA3 0.484 4.436 3.960 -0.014 0.000 0.202 62 G C -1.753 173.383 174.900 0.393 0.000 1.581 62 G CA -0.458 44.842 45.100 0.334 0.000 0.983 62 G HN 0.414 nan 8.290 nan 0.000 0.689 63 A N 2.302 125.306 122.820 0.307 0.000 2.515 63 A HA 0.966 5.278 4.320 -0.014 0.000 0.296 63 A C -0.182 177.260 177.584 -0.237 0.000 1.094 63 A CA -0.819 51.273 52.037 0.091 0.000 0.718 63 A CB 1.888 20.902 19.000 0.023 0.000 1.307 63 A HN 1.143 nan 8.150 nan 0.000 0.408 64 R N 0.826 120.893 120.500 -0.722 0.000 2.346 64 R HA 0.394 4.725 4.340 -0.014 0.000 0.311 64 R C -1.113 174.924 176.300 -0.438 0.000 0.983 64 R CA -0.368 55.154 56.100 -0.963 0.000 0.880 64 R CB 0.918 30.262 30.300 -1.594 0.000 1.100 64 R HN 0.832 nan 8.270 nan 0.000 0.453 65 D N 2.935 123.161 120.400 -0.291 0.000 2.383 65 D HA 0.107 4.739 4.640 -0.014 0.000 0.252 65 D C 0.940 177.149 176.300 -0.152 0.000 1.166 65 D CA 0.286 54.190 54.000 -0.161 0.000 0.879 65 D CB 1.402 42.144 40.800 -0.097 0.000 1.164 65 D HN 0.619 nan 8.370 nan 0.000 0.462 66 A N 3.620 126.372 122.820 -0.112 0.000 2.019 66 A HA -0.156 4.155 4.320 -0.014 0.000 0.219 66 A C 1.593 179.139 177.584 -0.063 0.000 1.164 66 A CA 1.321 53.305 52.037 -0.089 0.000 0.644 66 A CB -0.207 18.757 19.000 -0.060 0.000 0.805 66 A HN 0.664 nan 8.150 nan 0.000 0.449 67 D N -0.804 119.565 120.400 -0.053 0.000 2.165 67 D HA -0.056 4.575 4.640 -0.014 0.000 0.213 67 D C 2.413 178.691 176.300 -0.037 0.000 0.983 67 D CA 2.365 56.343 54.000 -0.036 0.000 0.881 67 D CB -0.709 40.074 40.800 -0.027 0.000 1.028 67 D HN 0.499 nan 8.370 nan 0.000 0.457 68 T N -1.313 113.216 114.554 -0.041 0.000 3.035 68 T HA -0.068 4.273 4.350 -0.014 0.000 0.268 68 T C 0.793 175.474 174.700 -0.032 0.000 1.109 68 T CA 0.583 62.664 62.100 -0.033 0.000 1.119 68 T CB -0.041 68.808 68.868 -0.032 0.000 0.900 68 T HN -0.052 nan 8.240 nan 0.000 0.503 69 K N 0.312 120.670 120.400 -0.069 0.000 3.130 69 K HA -0.142 4.169 4.320 -0.014 0.000 0.282 69 K C -0.110 176.449 176.600 -0.069 0.000 1.145 69 K CA 0.435 56.664 56.287 -0.097 0.000 0.831 69 K CB -2.714 29.769 32.500 -0.029 0.000 1.226 69 K HN 0.594 nan 8.250 nan 0.000 0.478 70 I N 0.542 121.086 120.570 -0.043 0.000 2.395 70 I HA 0.126 4.287 4.170 -0.014 0.000 0.289 70 I C 0.680 176.825 176.117 0.046 0.000 1.023 70 I CA -0.560 60.796 61.300 0.093 0.000 1.350 70 I CB 0.394 38.416 38.000 0.037 0.000 1.409 70 I HN -0.019 nan 8.210 nan 0.000 0.507 71 W N 6.445 127.911 121.300 0.277 0.000 2.272 71 W HA 0.210 4.861 4.660 -0.016 0.000 0.318 71 W C 0.451 177.097 176.519 0.211 0.000 1.255 71 W CA -0.194 57.260 57.345 0.180 0.000 1.200 71 W CB 0.464 29.956 29.460 0.054 0.000 1.170 71 W HN 0.507 nan 8.180 nan 0.000 0.549 72 N N 1.624 120.537 118.700 0.355 0.000 2.671 72 N HA 0.777 5.508 4.740 -0.014 0.000 0.303 72 N C 0.575 176.225 175.510 0.233 0.000 1.277 72 N CA 0.090 53.286 53.050 0.244 0.000 0.933 72 N CB 0.244 38.816 38.487 0.140 0.000 1.190 72 N HN 0.703 nan 8.380 nan 0.000 0.600 73 G N -0.607 108.279 108.800 0.144 0.000 2.601 73 G HA2 -0.309 3.642 3.960 -0.014 0.000 0.252 73 G HA3 -0.309 3.642 3.960 -0.014 0.000 0.252 73 G C 0.640 175.573 174.900 0.055 0.000 1.294 73 G CA 0.516 45.669 45.100 0.088 0.000 0.912 73 G HN 0.663 nan 8.290 nan 0.000 0.574 74 M N -0.500 119.103 119.600 0.004 0.000 2.175 74 M HA -0.069 4.402 4.480 -0.014 0.000 0.264 74 M C 2.791 179.059 176.300 -0.053 0.000 1.063 74 M CA 1.876 57.152 55.300 -0.040 0.000 1.119 74 M CB -0.463 32.092 32.600 -0.074 0.000 1.377 74 M HN 0.385 nan 8.290 nan 0.000 0.415 75 V N 0.284 120.180 119.914 -0.029 0.000 2.287 75 V HA -0.223 3.889 4.120 -0.014 0.000 0.248 75 V C 2.570 178.547 176.094 -0.194 0.000 1.053 75 V CA 2.239 64.435 62.300 -0.175 0.000 1.027 75 V CB -1.718 29.977 31.823 -0.214 0.000 0.646 75 V HN 0.631 nan 8.190 nan 0.000 0.447 76 G N -0.596 108.220 108.800 0.027 0.000 2.418 76 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.217 76 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.217 76 G C 1.445 176.378 174.900 0.055 0.000 1.158 76 G CA 0.827 45.994 45.100 0.111 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 E N 0.146 120.367 120.200 0.036 0.000 2.118 77 E HA -0.094 4.247 4.350 -0.014 0.000 0.195 77 E C 2.583 179.144 176.600 -0.066 0.000 0.992 77 E CA 0.685 57.092 56.400 0.012 0.000 0.804 77 E CB -0.201 29.492 29.700 -0.011 0.000 0.741 77 E HN 0.433 nan 8.360 nan 0.000 0.458 78 L N 0.451 121.585 121.223 -0.148 0.000 2.005 78 L HA -0.160 4.172 4.340 -0.014 0.000 0.207 78 L C 2.581 179.291 176.870 -0.267 0.000 1.072 78 L CA 0.714 55.431 54.840 -0.205 0.000 0.744 78 L CB -0.568 41.335 42.059 -0.259 0.000 0.895 78 L HN 0.007 nan 8.230 nan 0.000 0.433 79 V N -0.870 118.793 119.914 -0.419 0.000 2.332 79 V HA -0.306 3.805 4.120 -0.014 0.000 0.248 79 V C 1.899 177.673 176.094 -0.534 0.000 1.055 79 V CA 1.857 63.799 62.300 -0.596 0.000 1.038 79 V CB -0.667 30.609 31.823 -0.912 0.000 0.651 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.155 120.434 120.300 -0.034 0.000 2.461 80 Y HA 0.467 5.009 4.550 -0.014 0.000 0.277 80 Y C 1.811 177.697 175.900 -0.025 0.000 1.182 80 Y CA -0.023 58.070 58.100 -0.012 0.000 1.276 80 Y CB -0.366 38.102 38.460 0.013 0.000 1.087 80 Y HN 0.309 nan 8.280 nan 0.000 0.519 81 G N 0.251 109.062 108.800 0.018 0.000 2.147 81 G HA2 -0.286 3.665 3.960 -0.014 0.000 0.244 81 G HA3 -0.286 3.665 3.960 -0.014 0.000 0.244 81 G C 1.184 176.088 174.900 0.007 0.000 1.005 81 G CA 0.380 45.478 45.100 -0.003 0.000 0.713 81 G HN 0.238 nan 8.290 nan 0.000 0.515 82 K N -0.391 120.021 120.400 0.019 0.000 2.361 82 K HA 0.535 4.847 4.320 -0.014 0.000 0.196 82 K C 1.109 177.700 176.600 -0.015 0.000 1.039 82 K CA 1.184 57.479 56.287 0.014 0.000 1.001 82 K CB 0.401 32.924 32.500 0.037 0.000 0.795 82 K HN 1.248 nan 8.250 nan 0.000 0.495 83 A N 0.654 123.450 122.820 -0.040 0.000 2.539 83 A HA 0.438 4.749 4.320 -0.014 0.000 0.296 83 A C -0.489 177.042 177.584 -0.088 0.000 1.073 83 A CA -0.656 51.345 52.037 -0.060 0.000 0.700 83 A CB 1.233 20.194 19.000 -0.066 0.000 1.296 83 A HN -0.087 nan 8.150 nan 0.000 0.405 84 D N 0.092 120.431 120.400 -0.103 0.000 2.301 84 D HA 0.195 4.826 4.640 -0.014 0.000 0.206 84 D C 0.092 176.295 176.300 -0.161 0.000 0.979 84 D CA 1.275 55.192 54.000 -0.138 0.000 0.874 84 D CB 0.702 41.404 40.800 -0.164 0.000 0.968 84 D HN 0.493 nan 8.370 nan 0.000 0.510 85 I N -0.391 120.091 120.570 -0.147 0.000 2.842 85 I HA 0.421 4.583 4.170 -0.014 0.000 0.297 85 I C -2.016 174.033 176.117 -0.113 0.000 1.380 85 I CA -0.826 60.390 61.300 -0.141 0.000 1.018 85 I CB 2.140 40.047 38.000 -0.156 0.000 1.311 85 I HN -0.206 nan 8.210 nan 0.000 0.439 86 A N 7.887 130.643 122.820 -0.107 0.000 2.291 86 A HA 0.789 5.101 4.320 -0.014 0.000 0.311 86 A C -1.040 176.514 177.584 -0.049 0.000 1.224 86 A CA -0.375 51.611 52.037 -0.085 0.000 0.821 86 A CB 0.538 19.483 19.000 -0.092 0.000 1.172 86 A HN 0.562 nan 8.150 nan 0.000 0.494 87 I N 2.656 123.188 120.570 -0.064 0.000 2.464 87 I HA 0.602 4.764 4.170 -0.014 0.000 0.277 87 I C 0.192 176.265 176.117 -0.073 0.000 1.040 87 I CA 0.092 61.344 61.300 -0.080 0.000 1.153 87 I CB 1.250 39.172 38.000 -0.130 0.000 1.274 87 I HN 0.796 nan 8.210 nan 0.000 0.469 88 A N 7.431 130.246 122.820 -0.008 0.000 2.566 88 A HA 0.691 5.002 4.320 -0.014 0.000 0.290 88 A C -2.839 174.709 177.584 -0.060 0.000 1.071 88 A CA -0.972 51.034 52.037 -0.052 0.000 0.658 88 A CB 1.357 20.305 19.000 -0.088 0.000 1.285 88 A HN 0.325 nan 8.150 nan 0.000 0.427 89 P HA 0.278 nan 4.420 nan 0.000 0.241 89 P C -0.847 175.998 177.300 -0.758 0.000 1.760 89 P CA 0.270 62.564 63.100 -1.344 0.000 1.081 89 P CB -0.367 30.191 31.700 -1.904 0.000 1.975 90 L N 2.588 123.701 121.223 -0.182 0.000 2.262 90 L HA 0.359 4.690 4.340 -0.014 0.000 0.288 90 L C 0.016 177.034 176.870 0.247 0.000 1.035 90 L CA -0.025 54.914 54.840 0.165 0.000 0.820 90 L CB 1.034 43.264 42.059 0.284 0.000 1.204 90 L HN -0.038 nan 8.230 nan 0.000 0.424 91 T N 6.294 120.955 114.554 0.178 0.000 2.870 91 T HA 0.333 4.675 4.350 -0.014 0.000 0.300 91 T C 0.573 175.141 174.700 -0.220 0.000 0.989 91 T CA 0.010 62.139 62.100 0.048 0.000 1.139 91 T CB 0.028 68.885 68.868 -0.017 0.000 0.920 91 T HN 0.412 nan 8.240 nan 0.000 0.537 92 I N 4.505 124.754 120.570 -0.535 0.000 2.581 92 I HA 0.179 4.340 4.170 -0.014 0.000 0.285 92 I C 1.136 176.972 176.117 -0.470 0.000 1.129 92 I CA 0.102 60.814 61.300 -0.980 0.000 1.397 92 I CB -0.072 37.433 38.000 -0.825 0.000 1.399 92 I HN 0.702 nan 8.210 nan 0.000 0.537 93 T N 2.934 117.293 114.554 -0.326 0.000 2.896 93 T HA 0.320 4.661 4.350 -0.014 0.000 0.297 93 T C 0.433 175.128 174.700 -0.009 0.000 1.108 93 T CA -0.903 61.139 62.100 -0.097 0.000 1.004 93 T CB 1.816 70.684 68.868 -0.001 0.000 1.159 93 T HN 0.347 nan 8.240 nan 0.000 0.499 94 L N 2.878 124.105 121.223 0.006 0.000 2.012 94 L HA -0.026 4.305 4.340 -0.014 0.000 0.210 94 L C 2.762 179.685 176.870 0.089 0.000 1.073 94 L CA 2.682 57.543 54.840 0.035 0.000 0.748 94 L CB -1.008 41.062 42.059 0.019 0.000 0.891 94 L HN 0.808 nan 8.230 nan 0.000 0.431 95 V N -2.244 117.743 119.914 0.122 0.000 2.332 95 V HA -0.266 3.846 4.120 -0.014 0.000 0.248 95 V C 2.570 178.819 176.094 0.258 0.000 1.055 95 V CA 2.036 64.463 62.300 0.212 0.000 1.038 95 V CB -1.074 30.895 31.823 0.242 0.000 0.651 95 V HN 0.475 nan 8.190 nan 0.000 0.450 96 R N 0.429 121.058 120.500 0.214 0.000 2.073 96 R HA -0.068 4.264 4.340 -0.014 0.000 0.229 96 R C 2.433 178.797 176.300 0.107 0.000 1.120 96 R CA 1.454 57.609 56.100 0.091 0.000 0.967 96 R CB -0.407 30.053 30.300 0.267 0.000 0.862 96 R HN 0.634 nan 8.270 nan 0.000 0.436 97 E N 1.455 121.809 120.200 0.256 0.000 2.267 97 E HA -0.197 4.144 4.350 -0.014 0.000 0.197 97 E C 1.191 177.833 176.600 0.070 0.000 0.998 97 E CA 1.344 57.883 56.400 0.232 0.000 0.830 97 E CB 0.088 29.906 29.700 0.196 0.000 0.751 97 E HN 0.341 nan 8.360 nan 0.000 0.491 98 E N -0.881 119.349 120.200 0.049 0.000 2.285 98 E HA -0.084 4.257 4.350 -0.014 0.000 0.194 98 E C 1.739 178.321 176.600 -0.030 0.000 0.997 98 E CA 1.102 57.517 56.400 0.025 0.000 0.845 98 E CB 0.382 30.120 29.700 0.064 0.000 0.782 98 E HN 0.397 nan 8.360 nan 0.000 0.491 99 V N -1.594 118.251 119.914 -0.116 0.000 3.572 99 V HA 0.275 4.386 4.120 -0.014 0.000 0.260 99 V C 0.675 176.587 176.094 -0.305 0.000 1.324 99 V CA -0.331 61.834 62.300 -0.225 0.000 1.068 99 V CB -0.149 31.450 31.823 -0.374 0.000 0.837 99 V HN 0.111 nan 8.190 nan 0.000 0.450 100 I N -2.063 118.314 120.570 -0.322 0.000 2.934 100 I HA 0.721 4.882 4.170 -0.014 0.000 0.306 100 I C -1.522 174.407 176.117 -0.314 0.000 1.110 100 I CA -0.802 60.275 61.300 -0.371 0.000 1.019 100 I CB 2.200 39.877 38.000 -0.538 0.000 1.227 100 I HN -0.181 nan 8.210 nan 0.000 0.434 101 D N 3.306 123.535 120.400 -0.286 0.000 2.256 101 D HA 0.456 5.087 4.640 -0.014 0.000 0.250 101 D C -1.111 175.017 176.300 -0.286 0.000 1.093 101 D CA 0.447 54.340 54.000 -0.178 0.000 0.882 101 D CB 1.354 42.091 40.800 -0.104 0.000 1.185 101 D HN 0.290 nan 8.370 nan 0.000 0.437 102 F N 0.730 120.664 119.950 -0.027 0.000 2.469 102 F HA 0.206 4.726 4.527 -0.011 0.000 0.332 102 F C 1.240 177.051 175.800 0.017 0.000 1.103 102 F CA -0.888 57.112 58.000 0.000 0.000 0.979 102 F CB 1.283 40.283 39.000 -0.001 0.000 1.137 102 F HN 0.141 nan 8.300 nan 0.000 0.463 103 S N 2.712 118.557 115.700 0.243 0.000 2.587 103 S HA 0.207 4.668 4.470 -0.014 0.000 0.260 103 S C 0.104 174.805 174.600 0.167 0.000 1.353 103 S CA -1.017 57.291 58.200 0.180 0.000 0.995 103 S CB 0.416 63.725 63.200 0.181 0.000 0.912 103 S HN 0.401 nan 8.310 nan 0.000 0.568 104 K N 1.665 122.130 120.400 0.109 0.000 2.440 104 K HA 0.192 4.504 4.320 -0.014 0.000 0.270 104 K C -2.412 174.240 176.600 0.087 0.000 0.980 104 K CA -1.552 54.776 56.287 0.068 0.000 0.953 104 K CB -0.698 31.831 32.500 0.048 0.000 0.925 104 K HN 0.519 nan 8.250 nan 0.000 0.497 105 P HA -0.007 nan 4.420 nan 0.000 0.268 105 P C 0.236 177.545 177.300 0.015 0.000 1.204 105 P CA 0.057 63.114 63.100 -0.071 0.000 0.768 105 P CB 0.067 31.661 31.700 -0.176 0.000 0.842 106 F N 1.202 121.209 119.950 0.094 0.000 2.746 106 F HA 0.475 4.995 4.527 -0.012 0.000 0.297 106 F C 0.549 176.426 175.800 0.128 0.000 1.113 106 F CA -0.196 57.884 58.000 0.132 0.000 1.367 106 F CB 0.174 39.295 39.000 0.202 0.000 1.111 106 F HN 0.129 nan 8.300 nan 0.000 0.590 107 M N 0.284 119.668 119.600 -0.359 0.000 2.471 107 M HA 0.455 4.926 4.480 -0.014 0.000 0.284 107 M C -1.452 174.582 176.300 -0.444 0.000 1.203 107 M CA -0.396 54.744 55.300 -0.267 0.000 0.915 107 M CB 2.166 34.685 32.600 -0.134 0.000 1.734 107 M HN -0.106 nan 8.290 nan 0.000 0.485 108 S N 4.601 120.090 115.700 -0.352 0.000 2.617 108 S HA 0.889 5.351 4.470 -0.014 0.000 0.283 108 S C -0.992 173.347 174.600 -0.435 0.000 1.189 108 S CA -0.811 57.165 58.200 -0.374 0.000 1.036 108 S CB 1.448 64.501 63.200 -0.246 0.000 1.014 108 S HN 0.592 nan 8.310 nan 0.000 0.522 109 L N -1.019 119.935 121.223 -0.448 0.000 2.838 109 L HA 0.984 5.315 4.340 -0.014 0.000 0.266 109 L C -0.623 176.059 176.870 -0.313 0.000 1.040 109 L CA -0.668 53.946 54.840 -0.378 0.000 0.906 109 L CB 1.096 42.858 42.059 -0.494 0.000 1.501 109 L HN 0.792 nan 8.230 nan 0.000 0.407 110 G N 0.300 108.949 108.800 -0.251 0.000 2.690 110 G HA2 0.648 4.599 3.960 -0.014 0.000 0.291 110 G HA3 0.648 4.599 3.960 -0.014 0.000 0.291 110 G C -1.169 173.575 174.900 -0.259 0.000 1.403 110 G CA -0.841 44.101 45.100 -0.263 0.000 0.864 110 G HN 0.654 nan 8.290 nan 0.000 0.480 111 I N 1.440 121.793 120.570 -0.361 0.000 2.634 111 I HA 0.359 4.520 4.170 -0.014 0.000 0.284 111 I C 0.858 176.834 176.117 -0.235 0.000 1.124 111 I CA 0.386 61.478 61.300 -0.346 0.000 1.417 111 I CB 1.314 38.958 38.000 -0.594 0.000 1.396 111 I HN 0.604 nan 8.210 nan 0.000 0.571 112 S N 6.115 121.726 115.700 -0.149 0.000 2.651 112 S HA 0.707 5.168 4.470 -0.014 0.000 0.279 112 S C -0.863 173.700 174.600 -0.063 0.000 1.148 112 S CA -0.957 57.191 58.200 -0.085 0.000 0.837 112 S CB 1.661 64.830 63.200 -0.052 0.000 1.138 112 S HN 0.393 nan 8.310 nan 0.000 0.478 113 I N 1.697 122.246 120.570 -0.035 0.000 2.404 113 I HA 0.431 4.592 4.170 -0.014 0.000 0.293 113 I C -0.285 175.835 176.117 0.005 0.000 0.992 113 I CA -0.572 60.710 61.300 -0.031 0.000 1.149 113 I CB 1.814 39.790 38.000 -0.040 0.000 1.315 113 I HN 0.681 nan 8.210 nan 0.000 0.446 114 M N 8.442 128.063 119.600 0.035 0.000 2.268 114 M HA 0.644 5.116 4.480 -0.014 0.000 0.344 114 M C -1.222 175.125 176.300 0.079 0.000 1.106 114 M CA -0.526 54.827 55.300 0.087 0.000 1.010 114 M CB 1.402 34.105 32.600 0.173 0.000 1.649 114 M HN 0.625 nan 8.290 nan 0.000 0.443 115 I N 0.968 121.577 120.570 0.065 0.000 2.892 115 I HA 0.583 4.744 4.170 -0.014 0.000 0.306 115 I C -0.897 175.261 176.117 0.067 0.000 1.078 115 I CA -1.126 60.208 61.300 0.056 0.000 1.032 115 I CB 1.878 39.895 38.000 0.029 0.000 1.229 115 I HN 0.701 nan 8.210 nan 0.000 0.435 116 K N 3.314 123.756 120.400 0.070 0.000 2.401 116 K HA 0.180 4.491 4.320 -0.014 0.000 0.278 116 K C -0.281 176.344 176.600 0.043 0.000 1.018 116 K CA -0.243 56.080 56.287 0.060 0.000 0.981 116 K CB 0.608 33.146 32.500 0.063 0.000 0.933 116 K HN 0.578 nan 8.250 nan 0.000 0.477 117 K N 2.102 122.524 120.400 0.036 0.000 2.530 117 K HA -0.107 4.204 4.320 -0.014 0.000 0.280 117 K C 0.816 177.430 176.600 0.024 0.000 1.004 117 K CA 1.279 57.582 56.287 0.027 0.000 1.071 117 K CB 0.142 32.656 32.500 0.023 0.000 0.876 117 K HN 0.973 nan 8.250 nan 0.000 0.487 118 G N 2.279 111.091 108.800 0.020 0.000 2.195 118 G HA2 -0.254 3.697 3.960 -0.014 0.000 0.246 118 G HA3 -0.254 3.697 3.960 -0.014 0.000 0.246 118 G C 0.237 175.147 174.900 0.017 0.000 0.984 118 G CA 0.088 45.198 45.100 0.017 0.000 0.633 118 G HN 0.590 nan 8.290 nan 0.000 0.525 119 T N 3.709 118.275 114.554 0.020 0.000 2.867 119 T HA 0.423 4.765 4.350 -0.014 0.000 0.297 119 T C -1.556 173.149 174.700 0.009 0.000 0.989 119 T CA 0.354 62.465 62.100 0.018 0.000 1.159 119 T CB 1.418 70.300 68.868 0.023 0.000 0.928 119 T HN 0.195 nan 8.240 nan 0.000 0.538 120 P HA 0.302 nan 4.420 nan 0.000 0.225 120 P C -0.851 176.444 177.300 -0.008 0.000 1.768 120 P CA -0.081 63.019 63.100 0.000 0.000 0.943 120 P CB -0.288 31.413 31.700 0.001 0.000 1.936 121 I N 1.265 121.828 120.570 -0.011 0.000 2.534 121 I HA 0.201 4.363 4.170 -0.014 0.000 0.288 121 I C 0.847 176.953 176.117 -0.019 0.000 1.077 121 I CA -0.576 60.709 61.300 -0.025 0.000 1.051 121 I CB 2.333 40.308 38.000 -0.041 0.000 1.234 121 I HN 0.050 nan 8.210 nan 0.000 0.425 122 E N 3.085 123.273 120.200 -0.020 0.000 2.539 122 E HA 0.162 4.504 4.350 -0.014 0.000 0.215 122 E C 0.019 176.612 176.600 -0.012 0.000 0.965 122 E CA 0.003 56.396 56.400 -0.012 0.000 1.019 122 E CB 1.032 30.728 29.700 -0.007 0.000 1.059 122 E HN 0.673 nan 8.360 nan 0.000 0.496 123 S N -1.217 114.471 115.700 -0.021 0.000 2.636 123 S HA 0.573 5.035 4.470 -0.014 0.000 0.268 123 S C 0.574 175.162 174.600 -0.021 0.000 1.159 123 S CA -0.376 57.819 58.200 -0.007 0.000 0.815 123 S CB 1.129 64.332 63.200 0.005 0.000 1.130 123 S HN -0.034 nan 8.310 nan 0.000 0.471 124 A N 0.689 123.528 122.820 0.032 0.000 1.898 124 A HA -0.004 4.307 4.320 -0.014 0.000 0.216 124 A C 1.945 179.543 177.584 0.024 0.000 1.181 124 A CA 1.836 53.910 52.037 0.062 0.000 0.620 124 A CB -1.247 17.928 19.000 0.292 0.000 0.819 124 A HN 0.977 nan 8.150 nan 0.000 0.442 125 E N 0.015 120.231 120.200 0.026 0.000 2.070 125 E HA -0.292 4.049 4.350 -0.014 0.000 0.197 125 E C 1.346 177.930 176.600 -0.027 0.000 1.004 125 E CA 1.658 58.054 56.400 -0.006 0.000 0.805 125 E CB -0.202 29.490 29.700 -0.013 0.000 0.744 125 E HN 0.539 nan 8.360 nan 0.000 0.451 126 D N 0.633 121.011 120.400 -0.037 0.000 2.106 126 D HA -0.200 4.431 4.640 -0.014 0.000 0.191 126 D C 2.155 178.404 176.300 -0.084 0.000 0.997 126 D CA 1.072 55.042 54.000 -0.049 0.000 0.834 126 D CB -0.446 40.327 40.800 -0.046 0.000 0.956 126 D HN 0.265 nan 8.370 nan 0.000 0.448 127 L N 0.896 122.023 121.223 -0.160 0.000 2.042 127 L HA -0.206 4.125 4.340 -0.014 0.000 0.210 127 L C 2.506 179.262 176.870 -0.191 0.000 1.076 127 L CA 1.600 56.252 54.840 -0.314 0.000 0.749 127 L CB -0.608 41.004 42.059 -0.746 0.000 0.893 127 L HN 0.112 nan 8.230 nan 0.000 0.432 128 S N -0.795 114.840 115.700 -0.109 0.000 2.474 128 S HA -0.136 4.326 4.470 -0.014 0.000 0.235 128 S C 1.568 176.179 174.600 0.018 0.000 0.997 128 S CA 0.693 58.910 58.200 0.028 0.000 0.949 128 S CB -0.168 63.070 63.200 0.063 0.000 0.766 128 S HN 0.410 nan 8.310 nan 0.000 0.517 129 K N 0.800 121.193 120.400 -0.012 0.000 2.440 129 K HA 0.211 4.522 4.320 -0.014 0.000 0.206 129 K C -0.037 176.553 176.600 -0.017 0.000 1.025 129 K CA -0.159 56.123 56.287 -0.009 0.000 1.135 129 K CB 0.443 32.936 32.500 -0.011 0.000 0.856 129 K HN 0.668 nan 8.250 nan 0.000 0.502 130 Q N -1.678 118.106 119.800 -0.027 0.000 2.565 130 Q HA 0.273 4.605 4.340 -0.014 0.000 0.294 130 Q C 0.216 176.178 176.000 -0.064 0.000 1.005 130 Q CA -0.874 54.910 55.803 -0.033 0.000 0.771 130 Q CB 1.197 29.920 28.738 -0.025 0.000 1.486 130 Q HN -0.026 nan 8.270 nan 0.000 0.422 131 T N -4.042 110.473 114.554 -0.064 0.000 2.986 131 T HA 0.161 4.502 4.350 -0.014 0.000 0.264 131 T C 1.033 175.701 174.700 -0.055 0.000 0.964 131 T CA 0.509 62.547 62.100 -0.103 0.000 0.895 131 T CB 0.097 68.924 68.868 -0.069 0.000 1.163 131 T HN 0.533 nan 8.240 nan 0.000 0.517 132 E N 1.891 122.078 120.200 -0.021 0.000 2.110 132 E HA 0.058 4.399 4.350 -0.014 0.000 0.193 132 E C 0.177 176.789 176.600 0.020 0.000 0.988 132 E CA 0.862 57.263 56.400 0.002 0.000 0.804 132 E CB -0.384 29.320 29.700 0.006 0.000 0.745 132 E HN 0.718 nan 8.360 nan 0.000 0.458 133 I N 1.297 121.882 120.570 0.025 0.000 2.312 133 I HA 0.323 4.485 4.170 -0.014 0.000 0.290 133 I C 0.060 176.231 176.117 0.090 0.000 1.008 133 I CA -0.830 60.509 61.300 0.065 0.000 1.226 133 I CB 1.375 39.409 38.000 0.056 0.000 1.371 133 I HN 0.059 nan 8.210 nan 0.000 0.468 134 A N 7.017 129.907 122.820 0.116 0.000 2.366 134 A HA 0.580 4.891 4.320 -0.014 0.000 0.249 134 A C -0.820 176.818 177.584 0.089 0.000 1.084 134 A CA 0.219 52.333 52.037 0.129 0.000 0.794 134 A CB 0.250 19.406 19.000 0.261 0.000 1.034 134 A HN 0.729 nan 8.150 nan 0.000 0.491 135 Y N -2.290 118.032 120.300 0.037 0.000 2.558 135 Y HA 0.714 5.258 4.550 -0.010 0.000 0.333 135 Y C -0.060 175.777 175.900 -0.105 0.000 1.125 135 Y CA -0.496 57.448 58.100 -0.260 0.000 1.039 135 Y CB 0.632 38.968 38.460 -0.207 0.000 1.331 135 Y HN 1.181 nan 8.280 nan 0.000 0.456 136 G N 0.138 108.933 108.800 -0.008 0.000 2.634 136 G HA2 0.652 4.603 3.960 -0.014 0.000 0.309 136 G HA3 0.652 4.603 3.960 -0.014 0.000 0.309 136 G C -1.295 173.770 174.900 0.276 0.000 1.299 136 G CA -0.380 44.763 45.100 0.072 0.000 0.798 136 G HN 1.273 nan 8.290 nan 0.000 0.490 137 T N -2.626 112.197 114.554 0.449 0.000 2.838 137 T HA 0.664 5.005 4.350 -0.014 0.000 0.292 137 T C -0.916 174.163 174.700 0.633 0.000 1.113 137 T CA -0.626 61.739 62.100 0.441 0.000 1.008 137 T CB 1.607 70.709 68.868 0.390 0.000 1.259 137 T HN 1.033 nan 8.240 nan 0.000 0.520 138 L N 1.664 123.165 121.223 0.463 0.000 2.397 138 L HA 0.430 4.761 4.340 -0.014 0.000 0.271 138 L C -0.259 176.790 176.870 0.298 0.000 1.148 138 L CA 0.130 55.216 54.840 0.410 0.000 0.825 138 L CB 0.066 42.319 42.059 0.324 0.000 1.117 138 L HN 0.635 nan 8.230 nan 0.000 0.456 139 D N 2.471 123.021 120.400 0.251 0.000 2.362 139 D HA 0.175 4.806 4.640 -0.014 0.000 0.242 139 D C 0.522 176.905 176.300 0.137 0.000 1.132 139 D CA 0.620 54.700 54.000 0.133 0.000 0.907 139 D CB 1.091 41.961 40.800 0.116 0.000 1.195 139 D HN 0.701 nan 8.370 nan 0.000 0.429 140 S N -0.693 115.060 115.700 0.089 0.000 3.586 140 S HA -0.082 4.380 4.470 -0.014 0.000 0.309 140 S C 0.401 175.099 174.600 0.164 0.000 1.195 140 S CA 0.711 58.980 58.200 0.115 0.000 0.895 140 S CB -1.349 61.930 63.200 0.132 0.000 0.983 140 S HN 0.796 nan 8.310 nan 0.000 0.563 141 G N 0.586 109.458 108.800 0.119 0.000 3.015 141 G HA2 0.651 4.602 3.960 -0.014 0.000 0.281 141 G HA3 0.651 4.602 3.960 -0.014 0.000 0.281 141 G C 0.586 175.511 174.900 0.042 0.000 1.386 141 G CA 0.139 45.285 45.100 0.077 0.000 0.959 141 G HN 0.670 nan 8.290 nan 0.000 0.522 142 S N -1.344 114.353 115.700 -0.005 0.000 2.436 142 S HA -0.067 4.395 4.470 -0.014 0.000 0.228 142 S C 2.005 176.607 174.600 0.003 0.000 1.014 142 S CA 1.917 60.117 58.200 -0.001 0.000 0.950 142 S CB -0.379 62.800 63.200 -0.034 0.000 0.784 142 S HN 0.451 nan 8.310 nan 0.000 0.504 143 T N 2.411 116.965 114.554 -0.001 0.000 2.708 143 T HA -0.049 4.292 4.350 -0.014 0.000 0.266 143 T C 1.742 176.597 174.700 0.258 0.000 1.037 143 T CA 1.640 63.779 62.100 0.065 0.000 1.146 143 T CB -0.314 68.583 68.868 0.049 0.000 0.865 143 T HN 0.535 nan 8.240 nan 0.000 0.435 144 K N 0.974 121.497 120.400 0.205 0.000 2.032 144 K HA -0.159 4.153 4.320 -0.014 0.000 0.209 144 K C 2.276 178.868 176.600 -0.014 0.000 1.048 144 K CA 1.556 57.954 56.287 0.186 0.000 0.927 144 K CB -0.052 32.492 32.500 0.072 0.000 0.712 144 K HN 0.401 nan 8.250 nan 0.000 0.441 145 E N -0.337 119.841 120.200 -0.035 0.000 2.085 145 E HA -0.215 4.126 4.350 -0.014 0.000 0.194 145 E C 1.797 178.308 176.600 -0.148 0.000 0.994 145 E CA 1.362 57.690 56.400 -0.120 0.000 0.801 145 E CB -0.230 29.442 29.700 -0.047 0.000 0.743 145 E HN 0.335 nan 8.360 nan 0.000 0.453 146 F N 0.574 120.388 119.950 -0.227 0.000 2.091 146 F HA -0.265 4.256 4.527 -0.009 0.000 0.299 146 F C 1.760 177.309 175.800 -0.419 0.000 1.103 146 F CA 1.545 59.340 58.000 -0.342 0.000 1.228 146 F CB -0.208 38.515 39.000 -0.461 0.000 0.984 146 F HN -0.074 nan 8.300 nan 0.000 0.477 147 F N 0.421 120.326 119.950 -0.076 0.000 2.146 147 F HA -0.061 4.456 4.527 -0.016 0.000 0.298 147 F C 2.710 178.102 175.800 -0.680 0.000 1.096 147 F CA 1.698 59.603 58.000 -0.158 0.000 1.275 147 F CB -0.858 38.291 39.000 0.249 0.000 1.008 147 F HN -0.126 nan 8.300 nan 0.000 0.480 148 R N 0.408 120.260 120.500 -1.079 0.000 2.096 148 R HA -0.097 4.234 4.340 -0.014 0.000 0.235 148 R C 1.880 177.752 176.300 -0.714 0.000 1.127 148 R CA 1.200 56.304 56.100 -1.660 0.000 0.968 148 R CB 0.015 29.591 30.300 -1.207 0.000 0.861 148 R HN 0.088 nan 8.270 nan 0.000 0.440 149 R N 0.022 120.236 120.500 -0.476 0.000 2.312 149 R HA 0.118 4.450 4.340 -0.014 0.000 0.205 149 R C 0.520 176.651 176.300 -0.282 0.000 0.904 149 R CA 0.051 55.972 56.100 -0.299 0.000 1.052 149 R CB 0.257 30.416 30.300 -0.236 0.000 1.014 149 R HN 0.004 nan 8.270 nan 0.000 0.503 150 S N 1.634 117.115 115.700 -0.366 0.000 2.516 150 S HA 0.042 4.503 4.470 -0.014 0.000 0.282 150 S C 1.007 175.537 174.600 -0.116 0.000 1.286 150 S CA -0.096 57.913 58.200 -0.318 0.000 1.066 150 S CB 0.519 63.490 63.200 -0.381 0.000 0.884 150 S HN 0.004 nan 8.310 nan 0.000 0.491 151 K N 3.960 124.302 120.400 -0.096 0.000 2.404 151 K HA 0.262 4.574 4.320 -0.014 0.000 0.194 151 K C 0.236 176.818 176.600 -0.031 0.000 1.023 151 K CA 0.138 56.401 56.287 -0.041 0.000 1.094 151 K CB -0.036 32.439 32.500 -0.042 0.000 0.841 151 K HN 0.625 nan 8.250 nan 0.000 0.523 152 I N 1.304 121.850 120.570 -0.040 0.000 2.496 152 I HA -0.019 4.142 4.170 -0.014 0.000 0.285 152 I C 1.647 177.700 176.117 -0.107 0.000 1.080 152 I CA -0.317 60.928 61.300 -0.092 0.000 1.404 152 I CB 1.396 39.313 38.000 -0.138 0.000 1.403 152 I HN 0.009 nan 8.210 nan 0.000 0.539 153 A N 6.708 129.458 122.820 -0.116 0.000 1.859 153 A HA -0.193 4.119 4.320 -0.014 0.000 0.217 153 A C 2.194 179.747 177.584 -0.053 0.000 1.198 153 A CA 2.478 54.477 52.037 -0.062 0.000 0.629 153 A CB -1.016 17.947 19.000 -0.063 0.000 0.830 153 A HN 0.741 nan 8.150 nan 0.000 0.446 154 V N -3.297 116.511 119.914 -0.176 0.000 2.332 154 V HA -0.239 3.872 4.120 -0.014 0.000 0.248 154 V C 2.282 178.441 176.094 0.108 0.000 1.055 154 V CA 2.184 64.417 62.300 -0.113 0.000 1.038 154 V CB -1.517 30.153 31.823 -0.255 0.000 0.651 154 V HN 0.375 nan 8.190 nan 0.000 0.450 155 F N 1.327 121.401 119.950 0.207 0.000 2.206 155 F HA 0.061 4.577 4.527 -0.019 0.000 0.298 155 F C 2.346 178.382 175.800 0.393 0.000 1.090 155 F CA 0.931 59.145 58.000 0.357 0.000 1.323 155 F CB -1.172 37.922 39.000 0.157 0.000 1.028 155 F HN 0.250 nan 8.300 nan 0.000 0.492 156 D N 0.843 121.470 120.400 0.377 0.000 2.117 156 D HA -0.203 4.428 4.640 -0.014 0.000 0.197 156 D C 2.170 178.678 176.300 0.346 0.000 0.987 156 D CA 1.239 55.443 54.000 0.339 0.000 0.829 156 D CB -0.117 40.795 40.800 0.187 0.000 0.961 156 D HN 0.244 nan 8.370 nan 0.000 0.460 157 K N -0.557 120.004 120.400 0.269 0.000 2.057 157 K HA -0.115 4.196 4.320 -0.014 0.000 0.207 157 K C 2.419 179.216 176.600 0.328 0.000 1.049 157 K CA 1.144 57.574 56.287 0.237 0.000 0.931 157 K CB -0.055 32.544 32.500 0.166 0.000 0.714 157 K HN 0.147 nan 8.250 nan 0.000 0.440 158 M N -0.467 119.395 119.600 0.437 0.000 2.086 158 M HA -0.212 4.260 4.480 -0.014 0.000 0.261 158 M C 2.104 178.704 176.300 0.500 0.000 1.067 158 M CA 1.672 57.299 55.300 0.544 0.000 1.116 158 M CB -0.511 32.430 32.600 0.570 0.000 1.348 158 M HN 0.428 nan 8.290 nan 0.000 0.407 159 W N 1.338 122.844 121.300 0.344 0.000 2.355 159 W HA -0.210 4.441 4.660 -0.015 0.000 0.309 159 W C 1.794 178.420 176.519 0.177 0.000 1.206 159 W CA 1.930 59.436 57.345 0.268 0.000 1.284 159 W CB -0.417 29.226 29.460 0.305 0.000 1.145 159 W HN 0.190 nan 8.180 nan 0.000 0.502 160 T N 0.557 115.130 114.554 0.033 0.000 2.665 160 T HA -0.354 3.987 4.350 -0.014 0.000 0.268 160 T C 1.334 175.938 174.700 -0.161 0.000 1.035 160 T CA 2.269 64.303 62.100 -0.110 0.000 1.151 160 T CB -1.109 67.798 68.868 0.064 0.000 0.862 160 T HN 0.417 nan 8.240 nan 0.000 0.438 161 Y N 1.557 121.787 120.300 -0.115 0.000 2.114 161 Y HA -0.085 4.457 4.550 -0.015 0.000 0.284 161 Y C 2.333 178.061 175.900 -0.287 0.000 1.143 161 Y CA 1.296 59.296 58.100 -0.167 0.000 1.135 161 Y CB -0.522 37.862 38.460 -0.127 0.000 0.980 161 Y HN 0.107 nan 8.280 nan 0.000 0.499 162 M N 0.815 119.984 119.600 -0.717 0.000 2.159 162 M HA -0.179 4.292 4.480 -0.014 0.000 0.263 162 M C 2.321 178.224 176.300 -0.661 0.000 1.063 162 M CA 2.139 56.919 55.300 -0.866 0.000 1.110 162 M CB -0.390 32.016 32.600 -0.324 0.000 1.374 162 M HN 0.389 nan 8.290 nan 0.000 0.411 163 R N 0.096 120.166 120.500 -0.716 0.000 2.115 163 R HA -0.061 4.270 4.340 -0.014 0.000 0.230 163 R C 1.487 177.593 176.300 -0.323 0.000 1.111 163 R CA 1.805 57.545 56.100 -0.600 0.000 0.976 163 R CB -0.609 29.080 30.300 -1.018 0.000 0.870 163 R HN 0.373 nan 8.270 nan 0.000 0.445 164 S N -0.479 114.998 115.700 -0.372 0.000 2.629 164 S HA 0.452 4.914 4.470 -0.014 0.000 0.236 164 S C 0.568 175.000 174.600 -0.279 0.000 1.010 164 S CA -0.355 57.695 58.200 -0.250 0.000 0.981 164 S CB 0.746 63.838 63.200 -0.180 0.000 0.919 164 S HN 0.450 nan 8.310 nan 0.000 0.514 165 A N 1.667 124.206 122.820 -0.468 0.000 2.498 165 A HA 0.450 4.762 4.320 -0.014 0.000 0.239 165 A C 0.249 177.682 177.584 -0.252 0.000 1.068 165 A CA 0.134 51.896 52.037 -0.457 0.000 0.766 165 A CB 0.131 18.620 19.000 -0.852 0.000 1.003 165 A HN 0.575 nan 8.150 nan 0.000 0.497 166 E N 1.714 121.824 120.200 -0.150 0.000 2.256 166 E HA 0.431 4.772 4.350 -0.014 0.000 0.268 166 E C -2.215 174.348 176.600 -0.062 0.000 0.877 166 E CA -1.538 54.806 56.400 -0.094 0.000 0.757 166 E CB 1.465 31.126 29.700 -0.065 0.000 1.183 166 E HN 0.751 nan 8.360 nan 0.000 0.418 167 P HA 0.044 nan 4.420 nan 0.000 0.275 167 P C -0.099 177.139 177.300 -0.104 0.000 1.270 167 P CA -0.522 62.537 63.100 -0.068 0.000 0.791 167 P CB 0.580 32.246 31.700 -0.057 0.000 1.089 168 S N -0.772 114.876 115.700 -0.088 0.000 2.558 168 S HA 0.035 4.497 4.470 -0.014 0.000 0.288 168 S C 1.155 175.644 174.600 -0.184 0.000 1.318 168 S CA -0.267 57.867 58.200 -0.110 0.000 1.056 168 S CB -0.159 63.047 63.200 0.009 0.000 0.853 168 S HN 0.343 nan 8.310 nan 0.000 0.505 169 V N 3.131 122.806 119.914 -0.397 0.000 3.647 169 V HA 0.425 4.536 4.120 -0.014 0.000 0.279 169 V C 0.078 175.997 176.094 -0.292 0.000 1.314 169 V CA -0.099 62.008 62.300 -0.322 0.000 1.125 169 V CB -1.088 30.489 31.823 -0.410 0.000 0.907 169 V HN 0.603 nan 8.190 nan 0.000 0.434 170 F N 1.834 121.850 119.950 0.110 0.000 2.375 170 F HA 0.707 5.225 4.527 -0.016 0.000 0.333 170 F C 0.297 176.166 175.800 0.115 0.000 1.104 170 F CA -0.907 57.185 58.000 0.154 0.000 1.149 170 F CB 1.491 40.567 39.000 0.126 0.000 1.190 170 F HN 0.042 nan 8.300 nan 0.000 0.533 171 V N 0.622 120.746 119.914 0.351 0.000 3.001 171 V HA 0.600 4.711 4.120 -0.014 0.000 0.314 171 V C 0.420 176.639 176.094 0.208 0.000 1.099 171 V CA -1.088 61.329 62.300 0.195 0.000 0.989 171 V CB 2.262 34.139 31.823 0.089 0.000 1.040 171 V HN 0.797 nan 8.190 nan 0.000 0.434 172 R N 0.866 121.449 120.500 0.137 0.000 2.254 172 R HA 0.218 4.549 4.340 -0.014 0.000 0.195 172 R C 0.508 176.894 176.300 0.143 0.000 0.957 172 R CA 1.054 57.234 56.100 0.133 0.000 1.024 172 R CB 0.386 30.741 30.300 0.091 0.000 0.952 172 R HN 0.972 nan 8.270 nan 0.000 0.484 173 T N -4.156 110.477 114.554 0.132 0.000 2.900 173 T HA 0.205 4.546 4.350 -0.014 0.000 0.303 173 T C 0.832 175.624 174.700 0.152 0.000 1.142 173 T CA -0.743 61.444 62.100 0.146 0.000 1.007 173 T CB 2.157 71.081 68.868 0.093 0.000 1.156 173 T HN -0.189 nan 8.240 nan 0.000 0.490 174 T N 1.536 116.219 114.554 0.215 0.000 2.720 174 T HA -0.069 4.273 4.350 -0.014 0.000 0.268 174 T C 2.411 177.169 174.700 0.097 0.000 1.037 174 T CA 1.770 64.016 62.100 0.244 0.000 1.144 174 T CB -0.823 68.228 68.868 0.305 0.000 0.864 174 T HN 0.893 nan 8.240 nan 0.000 0.444 175 A N 1.237 124.108 122.820 0.085 0.000 1.940 175 A HA -0.180 4.131 4.320 -0.014 0.000 0.219 175 A C 2.207 179.780 177.584 -0.018 0.000 1.176 175 A CA 1.949 54.013 52.037 0.044 0.000 0.631 175 A CB -0.612 18.418 19.000 0.051 0.000 0.814 175 A HN 0.576 nan 8.150 nan 0.000 0.446 176 E N -0.938 119.240 120.200 -0.037 0.000 2.072 176 E HA -0.079 4.262 4.350 -0.014 0.000 0.191 176 E C 2.143 178.621 176.600 -0.203 0.000 0.985 176 E CA 0.870 57.219 56.400 -0.085 0.000 0.801 176 E CB -0.350 29.322 29.700 -0.046 0.000 0.750 176 E HN 0.575 nan 8.360 nan 0.000 0.452 177 G N 0.166 108.743 108.800 -0.372 0.000 2.418 177 G HA2 -0.236 3.716 3.960 -0.014 0.000 0.217 177 G HA3 -0.236 3.716 3.960 -0.014 0.000 0.217 177 G C 1.651 176.277 174.900 -0.457 0.000 1.158 177 G CA 0.914 45.528 45.100 -0.809 0.000 0.771 177 G HN 0.174 nan 8.290 nan 0.000 0.545 178 V N 1.657 121.421 119.914 -0.250 0.000 2.295 178 V HA -0.154 3.957 4.120 -0.014 0.000 0.246 178 V C 3.346 179.433 176.094 -0.011 0.000 1.049 178 V CA 2.051 64.338 62.300 -0.021 0.000 1.024 178 V CB -0.992 30.865 31.823 0.056 0.000 0.648 178 V HN 0.474 nan 8.190 nan 0.000 0.447 179 A N -0.074 122.719 122.820 -0.045 0.000 1.908 179 A HA -0.290 4.021 4.320 -0.014 0.000 0.218 179 A C 2.405 179.956 177.584 -0.054 0.000 1.181 179 A CA 2.259 54.274 52.037 -0.038 0.000 0.627 179 A CB -0.594 18.378 19.000 -0.046 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.445 180 R N -0.573 119.857 120.500 -0.117 0.000 2.081 180 R HA -0.081 4.251 4.340 -0.014 0.000 0.235 180 R C 1.960 178.268 176.300 0.013 0.000 1.131 180 R CA 1.592 57.586 56.100 -0.177 0.000 0.960 180 R CB -0.391 29.601 30.300 -0.513 0.000 0.856 180 R HN 0.316 nan 8.270 nan 0.000 0.436 181 V N 0.926 120.939 119.914 0.164 0.000 2.287 181 V HA -0.267 3.845 4.120 -0.014 0.000 0.248 181 V C 2.372 178.536 176.094 0.118 0.000 1.053 181 V CA 2.049 64.487 62.300 0.231 0.000 1.027 181 V CB -0.498 31.454 31.823 0.215 0.000 0.646 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 R N -0.085 120.457 120.500 0.070 0.000 2.092 182 R HA -0.101 4.230 4.340 -0.014 0.000 0.231 182 R C 2.163 178.482 176.300 0.033 0.000 1.119 182 R CA 1.208 57.336 56.100 0.046 0.000 0.970 182 R CB -0.191 30.128 30.300 0.032 0.000 0.864 182 R HN 0.479 nan 8.270 nan 0.000 0.440 183 K N -0.471 119.940 120.400 0.019 0.000 2.393 183 K HA 0.132 4.444 4.320 -0.014 0.000 0.193 183 K C 0.989 177.596 176.600 0.011 0.000 1.026 183 K CA 0.223 56.513 56.287 0.006 0.000 1.064 183 K CB 0.769 33.259 32.500 -0.016 0.000 0.833 183 K HN -0.059 nan 8.250 nan 0.000 0.521 184 S N 0.993 116.713 115.700 0.034 0.000 2.597 184 S HA 0.106 4.568 4.470 -0.014 0.000 0.224 184 S C -0.201 174.434 174.600 0.059 0.000 0.955 184 S CA -0.097 58.131 58.200 0.047 0.000 0.933 184 S CB 0.029 63.280 63.200 0.085 0.000 0.788 184 S HN 0.222 nan 8.310 nan 0.000 0.488 185 K N 0.395 120.825 120.400 0.049 0.000 3.069 185 K HA -0.218 4.093 4.320 -0.014 0.000 0.267 185 K C 0.836 177.466 176.600 0.049 0.000 1.082 185 K CA 0.298 56.610 56.287 0.042 0.000 0.782 185 K CB -2.142 30.377 32.500 0.030 0.000 1.230 185 K HN 0.619 nan 8.250 nan 0.000 0.488 186 G N -0.130 108.709 108.800 0.064 0.000 2.175 186 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.244 186 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.244 186 G C 0.536 175.482 174.900 0.076 0.000 0.982 186 G CA 0.462 45.600 45.100 0.063 0.000 0.641 186 G HN 0.210 nan 8.290 nan 0.000 0.527 187 K N -0.668 119.790 120.400 0.097 0.000 2.387 187 K HA 0.298 4.609 4.320 -0.014 0.000 0.198 187 K C -0.174 176.542 176.600 0.194 0.000 1.022 187 K CA -0.150 56.203 56.287 0.111 0.000 1.128 187 K CB 0.501 33.053 32.500 0.086 0.000 0.853 187 K HN 0.543 nan 8.250 nan 0.000 0.523 188 Y N 0.438 120.774 120.300 0.060 0.000 2.406 188 Y HA 0.484 5.027 4.550 -0.012 0.000 0.340 188 Y C -1.317 174.654 175.900 0.117 0.000 0.975 188 Y CA -1.237 56.915 58.100 0.087 0.000 1.056 188 Y CB 1.571 40.065 38.460 0.058 0.000 1.210 188 Y HN -0.005 nan 8.280 nan 0.000 0.448 189 A N 4.969 127.595 122.820 -0.324 0.000 2.340 189 A HA 0.649 4.960 4.320 -0.014 0.000 0.331 189 A C -2.387 174.949 177.584 -0.413 0.000 1.140 189 A CA -0.555 51.349 52.037 -0.222 0.000 0.801 189 A CB 0.845 19.783 19.000 -0.103 0.000 1.234 189 A HN 0.699 nan 8.150 nan 0.000 0.469 190 Y N 1.598 121.755 120.300 -0.238 0.000 2.376 190 Y HA 0.605 5.147 4.550 -0.013 0.000 0.340 190 Y C -1.129 174.769 175.900 -0.004 0.000 0.965 190 Y CA -1.231 56.807 58.100 -0.102 0.000 1.078 190 Y CB 1.432 39.965 38.460 0.122 0.000 1.193 190 Y HN 0.558 nan 8.280 nan 0.000 0.452 191 L N 8.083 129.090 121.223 -0.361 0.000 2.257 191 L HA 0.590 4.921 4.340 -0.014 0.000 0.290 191 L C -0.669 175.883 176.870 -0.531 0.000 1.044 191 L CA -0.385 54.278 54.840 -0.295 0.000 0.810 191 L CB 0.617 42.629 42.059 -0.079 0.000 1.193 191 L HN 0.693 nan 8.230 nan 0.000 0.425 192 L N -0.003 121.007 121.223 -0.355 0.000 2.600 192 L HA 0.617 4.949 4.340 -0.014 0.000 0.257 192 L C -0.938 175.864 176.870 -0.113 0.000 1.048 192 L CA -1.092 53.580 54.840 -0.281 0.000 0.869 192 L CB 1.866 43.762 42.059 -0.271 0.000 1.482 192 L HN 0.333 nan 8.230 nan 0.000 0.408 193 E N 0.647 120.820 120.200 -0.044 0.000 2.392 193 E HA 0.087 4.428 4.350 -0.014 0.000 0.264 193 E C 0.858 177.487 176.600 0.048 0.000 1.024 193 E CA 0.455 56.844 56.400 -0.017 0.000 0.903 193 E CB 1.322 31.047 29.700 0.042 0.000 0.963 193 E HN 0.755 nan 8.360 nan 0.000 0.432 194 S N 1.705 117.403 115.700 -0.003 0.000 2.370 194 S HA -0.257 4.204 4.470 -0.014 0.000 0.226 194 S C 1.983 176.658 174.600 0.126 0.000 1.033 194 S CA 1.817 60.034 58.200 0.028 0.000 1.011 194 S CB -0.869 62.306 63.200 -0.042 0.000 0.852 194 S HN 0.731 nan 8.310 nan 0.000 0.457 195 T N 0.802 115.452 114.554 0.161 0.000 2.684 195 T HA -0.126 4.216 4.350 -0.014 0.000 0.267 195 T C 1.764 176.818 174.700 0.591 0.000 1.036 195 T CA 1.754 64.064 62.100 0.351 0.000 1.148 195 T CB -0.653 68.485 68.868 0.451 0.000 0.863 195 T HN 0.324 nan 8.240 nan 0.000 0.436 196 M N 1.803 121.684 119.600 0.467 0.000 2.156 196 M HA 0.114 4.585 4.480 -0.014 0.000 0.264 196 M C 2.375 178.884 176.300 0.348 0.000 1.067 196 M CA 1.064 56.615 55.300 0.418 0.000 1.131 196 M CB -0.918 31.892 32.600 0.349 0.000 1.368 196 M HN 0.186 nan 8.290 nan 0.000 0.416 197 N N 0.685 119.545 118.700 0.267 0.000 2.036 197 N HA -0.203 4.528 4.740 -0.014 0.000 0.195 197 N C 1.540 177.182 175.510 0.221 0.000 1.037 197 N CA 1.811 54.985 53.050 0.208 0.000 0.855 197 N CB -0.116 38.451 38.487 0.134 0.000 1.033 197 N HN 0.473 nan 8.380 nan 0.000 0.423 198 E N -1.454 118.908 120.200 0.270 0.000 2.110 198 E HA -0.209 4.133 4.350 -0.014 0.000 0.193 198 E C 1.679 178.499 176.600 0.366 0.000 0.988 198 E CA 0.889 57.466 56.400 0.295 0.000 0.804 198 E CB -0.216 29.661 29.700 0.295 0.000 0.745 198 E HN 0.486 nan 8.360 nan 0.000 0.458 199 Y N 1.060 121.537 120.300 0.295 0.000 2.163 199 Y HA -0.157 4.382 4.550 -0.018 0.000 0.288 199 Y C 1.930 177.841 175.900 0.019 0.000 1.136 199 Y CA 1.339 59.446 58.100 0.012 0.000 1.147 199 Y CB -0.100 38.142 38.460 -0.363 0.000 0.987 199 Y HN -0.076 nan 8.280 nan 0.000 0.509 200 I N 0.332 120.961 120.570 0.099 0.000 2.286 200 I HA -0.296 3.866 4.170 -0.014 0.000 0.248 200 I C 2.457 178.553 176.117 -0.034 0.000 1.115 200 I CA 1.826 63.134 61.300 0.014 0.000 1.392 200 I CB -0.474 37.608 38.000 0.136 0.000 1.065 200 I HN 0.304 nan 8.210 nan 0.000 0.418 201 E N 0.623 120.838 120.200 0.025 0.000 2.171 201 E HA -0.250 4.092 4.350 -0.014 0.000 0.197 201 E C 1.418 177.999 176.600 -0.032 0.000 0.997 201 E CA 1.022 57.432 56.400 0.018 0.000 0.810 201 E CB 0.200 29.933 29.700 0.055 0.000 0.738 201 E HN 0.429 nan 8.360 nan 0.000 0.467 202 Q N 0.291 120.037 119.800 -0.091 0.000 2.222 202 Q HA 0.126 4.458 4.340 -0.014 0.000 0.206 202 Q C -0.329 175.538 176.000 -0.221 0.000 0.877 202 Q CA 0.170 55.892 55.803 -0.134 0.000 0.958 202 Q CB 0.655 29.326 28.738 -0.112 0.000 1.075 202 Q HN 0.036 nan 8.270 nan 0.000 0.483 203 R N 0.694 121.058 120.500 -0.226 0.000 2.589 203 R HA 0.392 4.723 4.340 -0.014 0.000 0.293 203 R C 0.058 176.296 176.300 -0.103 0.000 0.963 203 R CA -0.688 55.286 56.100 -0.210 0.000 0.905 203 R CB 1.365 31.503 30.300 -0.269 0.000 1.144 203 R HN -0.017 nan 8.270 nan 0.000 0.459 204 K N 2.703 123.057 120.400 -0.077 0.000 2.469 204 K HA 0.013 4.325 4.320 -0.014 0.000 0.274 204 K C -1.369 175.216 176.600 -0.025 0.000 0.983 204 K CA -0.714 55.548 56.287 -0.041 0.000 0.974 204 K CB 0.381 32.863 32.500 -0.031 0.000 0.913 204 K HN 0.318 nan 8.250 nan 0.000 0.493 205 P HA 0.093 nan 4.420 nan 0.000 0.255 205 P C -0.730 176.564 177.300 -0.010 0.000 1.427 205 P CA -0.068 63.027 63.100 -0.009 0.000 0.863 205 P CB -0.386 31.314 31.700 -0.000 0.000 1.444 206 c N 0.928 119.518 118.600 -0.017 0.000 4.350 206 c HA -0.118 4.444 4.570 -0.014 0.000 0.302 206 c C 1.018 175.108 174.090 0.001 0.000 1.390 206 c CA 1.101 57.421 56.329 -0.015 0.000 2.016 206 c CB -3.009 39.489 42.510 -0.019 0.000 1.271 206 c HN 0.538 nan 8.230 nan 0.000 0.760 207 D N -0.674 119.732 120.400 0.010 0.000 2.479 207 D HA 0.202 4.834 4.640 -0.014 0.000 0.218 207 D C 0.470 176.789 176.300 0.032 0.000 1.177 207 D CA 0.713 54.725 54.000 0.019 0.000 0.830 207 D CB 0.017 40.829 40.800 0.020 0.000 1.014 207 D HN 0.677 nan 8.370 nan 0.000 0.503 208 T N -2.648 111.927 114.554 0.035 0.000 2.930 208 T HA 0.721 5.062 4.350 -0.014 0.000 0.290 208 T C -0.508 174.219 174.700 0.046 0.000 1.052 208 T CA -0.944 61.187 62.100 0.051 0.000 1.017 208 T CB 2.392 71.302 68.868 0.071 0.000 1.137 208 T HN 0.003 nan 8.240 nan 0.000 0.511 209 M N 1.659 121.290 119.600 0.051 0.000 2.371 209 M HA 0.466 4.937 4.480 -0.014 0.000 0.287 209 M C -0.984 175.345 176.300 0.049 0.000 1.149 209 M CA -0.775 54.551 55.300 0.045 0.000 0.929 209 M CB 2.220 34.840 32.600 0.033 0.000 1.683 209 M HN 0.857 nan 8.290 nan 0.000 0.470 210 K N 3.815 124.245 120.400 0.050 0.000 2.339 210 K HA 0.599 4.910 4.320 -0.014 0.000 0.286 210 K C -1.200 175.415 176.600 0.025 0.000 1.050 210 K CA -0.419 55.893 56.287 0.041 0.000 0.956 210 K CB 0.435 32.963 32.500 0.047 0.000 0.990 210 K HN 0.668 nan 8.250 nan 0.000 0.475 211 V N 0.811 120.734 119.914 0.015 0.000 2.735 211 V HA 0.892 5.003 4.120 -0.014 0.000 0.310 211 V C 0.046 176.141 176.094 0.001 0.000 1.061 211 V CA 0.101 62.405 62.300 0.007 0.000 0.913 211 V CB 0.825 32.650 31.823 0.003 0.000 1.005 211 V HN 1.109 nan 8.190 nan 0.000 0.428 212 G N 2.046 110.846 108.800 0.002 0.000 2.795 212 G HA2 0.362 4.313 3.960 -0.014 0.000 0.664 212 G HA3 0.362 4.313 3.960 -0.014 0.000 0.664 212 G C 0.168 175.068 174.900 -0.001 0.000 1.381 212 G CA -0.115 44.987 45.100 0.002 0.000 0.853 212 G HN 2.154 nan 8.290 nan 0.000 0.545 213 G N -0.218 108.583 108.800 0.002 0.000 2.537 213 G HA2 0.506 4.457 3.960 -0.014 0.000 0.273 213 G HA3 0.506 4.457 3.960 -0.014 0.000 0.273 213 G C 0.236 175.125 174.900 -0.018 0.000 1.189 213 G CA -0.086 45.010 45.100 -0.007 0.000 0.881 213 G HN 0.850 nan 8.290 nan 0.000 0.535 214 N N -0.569 118.104 118.700 -0.044 0.000 2.441 214 N HA 0.046 4.778 4.740 -0.014 0.000 0.251 214 N C 1.131 176.591 175.510 -0.084 0.000 1.242 214 N CA -0.527 52.471 53.050 -0.087 0.000 0.898 214 N CB 1.288 39.705 38.487 -0.116 0.000 1.100 214 N HN 0.162 nan 8.380 nan 0.000 0.443 215 L N 0.418 121.539 121.223 -0.170 0.000 2.341 215 L HA 0.084 4.416 4.340 -0.014 0.000 0.214 215 L C 0.615 177.364 176.870 -0.201 0.000 1.115 215 L CA 1.105 55.837 54.840 -0.180 0.000 0.820 215 L CB -0.722 41.038 42.059 -0.498 0.000 0.944 215 L HN 0.674 nan 8.230 nan 0.000 0.452 216 D N -3.764 116.462 120.400 -0.290 0.000 2.677 216 D HA 0.378 5.009 4.640 -0.014 0.000 0.298 216 D C -0.832 175.349 176.300 -0.198 0.000 1.250 216 D CA -0.705 53.164 54.000 -0.218 0.000 0.888 216 D CB 1.413 42.026 40.800 -0.312 0.000 1.397 216 D HN -0.266 nan 8.370 nan 0.000 0.461 217 S N -0.929 114.675 115.700 -0.160 0.000 2.672 217 S HA 0.665 5.127 4.470 -0.014 0.000 0.291 217 S C -0.945 173.546 174.600 -0.182 0.000 1.145 217 S CA -0.649 57.452 58.200 -0.165 0.000 1.013 217 S CB 0.198 63.326 63.200 -0.120 0.000 1.017 217 S HN 0.707 nan 8.310 nan 0.000 0.487 218 K N 2.447 122.706 120.400 -0.236 0.000 2.412 218 K HA 0.804 5.116 4.320 -0.014 0.000 0.267 218 K C -0.437 175.956 176.600 -0.345 0.000 0.923 218 K CA -1.105 55.027 56.287 -0.260 0.000 0.747 218 K CB 0.621 32.969 32.500 -0.253 0.000 1.450 218 K HN 0.704 nan 8.250 nan 0.000 0.346 219 G N -0.395 108.166 108.800 -0.399 0.000 2.623 219 G HA2 0.530 4.482 3.960 -0.014 0.000 0.290 219 G HA3 0.530 4.482 3.960 -0.014 0.000 0.290 219 G C -2.071 172.517 174.900 -0.520 0.000 1.437 219 G CA -0.719 44.069 45.100 -0.520 0.000 0.798 219 G HN 0.288 nan 8.290 nan 0.000 0.488 220 Y N -0.199 119.795 120.300 -0.509 0.000 2.310 220 Y HA 0.665 5.210 4.550 -0.009 0.000 0.326 220 Y C 0.965 176.523 175.900 -0.570 0.000 1.151 220 Y CA -0.704 57.043 58.100 -0.589 0.000 1.195 220 Y CB 1.867 39.792 38.460 -0.892 0.000 1.210 220 Y HN 0.702 nan 8.280 nan 0.000 0.483 221 G N 2.152 111.012 108.800 0.100 0.000 2.519 221 G HA2 0.627 4.579 3.960 -0.014 0.000 0.307 221 G HA3 0.627 4.579 3.960 -0.014 0.000 0.307 221 G C -1.180 174.110 174.900 0.650 0.000 1.266 221 G CA -1.006 44.336 45.100 0.404 0.000 0.970 221 G HN 0.582 nan 8.290 nan 0.000 0.481 222 I N 1.305 122.188 120.570 0.522 0.000 2.471 222 I HA 0.389 4.550 4.170 -0.014 0.000 0.286 222 I C 0.768 176.962 176.117 0.128 0.000 1.079 222 I CA -0.126 61.336 61.300 0.268 0.000 1.398 222 I CB 1.338 39.420 38.000 0.138 0.000 1.403 222 I HN 0.485 nan 8.210 nan 0.000 0.530 223 A N 5.111 127.904 122.820 -0.046 0.000 2.337 223 A HA 0.836 5.147 4.320 -0.014 0.000 0.329 223 A C -0.140 177.296 177.584 -0.247 0.000 1.146 223 A CA -0.427 51.410 52.037 -0.333 0.000 0.800 223 A CB 1.217 19.838 19.000 -0.631 0.000 1.220 223 A HN 0.726 nan 8.150 nan 0.000 0.472 224 T N -0.078 114.318 114.554 -0.265 0.000 2.906 224 T HA 0.753 5.094 4.350 -0.014 0.000 0.295 224 T C -3.176 171.387 174.700 -0.229 0.000 1.075 224 T CA -2.129 59.849 62.100 -0.202 0.000 1.005 224 T CB 1.519 70.303 68.868 -0.140 0.000 1.136 224 T HN 0.311 nan 8.240 nan 0.000 0.498 225 P HA 0.194 nan 4.420 nan 0.000 0.268 225 P C -0.362 176.841 177.300 -0.162 0.000 1.208 225 P CA -0.440 62.543 63.100 -0.194 0.000 0.777 225 P CB 0.354 31.959 31.700 -0.157 0.000 0.875 226 K N 1.696 122.001 120.400 -0.160 0.000 2.453 226 K HA 0.209 4.521 4.320 -0.014 0.000 0.280 226 K C 1.271 177.819 176.600 -0.087 0.000 1.045 226 K CA 1.275 57.491 56.287 -0.119 0.000 1.059 226 K CB -0.706 31.727 32.500 -0.111 0.000 0.901 226 K HN 0.807 nan 8.250 nan 0.000 0.475 227 G N 2.003 110.762 108.800 -0.069 0.000 2.176 227 G HA2 -0.303 3.648 3.960 -0.014 0.000 0.253 227 G HA3 -0.303 3.648 3.960 -0.014 0.000 0.253 227 G C 0.186 175.054 174.900 -0.053 0.000 0.979 227 G CA 0.362 45.431 45.100 -0.051 0.000 0.641 227 G HN 0.667 nan 8.290 nan 0.000 0.530 228 S N 0.510 116.168 115.700 -0.069 0.000 2.558 228 S HA 0.388 4.849 4.470 -0.014 0.000 0.288 228 S C 2.030 176.598 174.600 -0.054 0.000 1.318 228 S CA 1.038 59.195 58.200 -0.072 0.000 1.056 228 S CB 0.783 63.925 63.200 -0.097 0.000 0.853 228 S HN 1.635 nan 8.310 nan 0.000 0.505 229 S N 4.767 120.438 115.700 -0.049 0.000 2.474 229 S HA -0.032 4.430 4.470 -0.014 0.000 0.235 229 S C 1.643 176.228 174.600 -0.024 0.000 0.997 229 S CA 0.708 58.890 58.200 -0.030 0.000 0.949 229 S CB -0.522 62.664 63.200 -0.024 0.000 0.766 229 S HN 0.738 nan 8.310 nan 0.000 0.517 230 L N 1.122 122.314 121.223 -0.051 0.000 2.313 230 L HA 0.128 4.460 4.340 -0.014 0.000 0.214 230 L C 2.851 179.717 176.870 -0.006 0.000 1.119 230 L CA 0.629 55.446 54.840 -0.038 0.000 0.809 230 L CB -1.100 40.885 42.059 -0.122 0.000 0.933 230 L HN 0.507 nan 8.230 nan 0.000 0.449 231 G N 0.007 108.794 108.800 -0.022 0.000 2.514 231 G HA2 -0.291 3.660 3.960 -0.014 0.000 0.217 231 G HA3 -0.291 3.660 3.960 -0.014 0.000 0.217 231 G C 1.561 176.471 174.900 0.017 0.000 1.198 231 G CA 1.524 46.618 45.100 -0.010 0.000 0.780 231 G HN 0.244 nan 8.290 nan 0.000 0.565 232 T N 2.110 116.675 114.554 0.017 0.000 2.674 232 T HA -0.057 4.284 4.350 -0.014 0.000 0.265 232 T C 0.244 174.968 174.700 0.040 0.000 1.039 232 T CA 1.688 63.804 62.100 0.026 0.000 1.150 232 T CB -0.905 67.975 68.868 0.020 0.000 0.864 232 T HN 0.273 nan 8.240 nan 0.000 0.427 233 P HA 0.009 nan 4.420 nan 0.000 0.216 233 P C 1.635 178.982 177.300 0.079 0.000 1.150 233 P CA 0.630 63.772 63.100 0.070 0.000 0.837 233 P CB -0.269 31.487 31.700 0.094 0.000 0.786 234 V N 0.299 120.264 119.914 0.086 0.000 2.427 234 V HA -0.225 3.886 4.120 -0.014 0.000 0.248 234 V C 2.499 178.632 176.094 0.064 0.000 1.051 234 V CA 2.240 64.592 62.300 0.086 0.000 1.048 234 V CB -1.488 30.385 31.823 0.084 0.000 0.666 234 V HN 0.159 nan 8.190 nan 0.000 0.456 235 N N 0.300 119.035 118.700 0.059 0.000 2.084 235 N HA -0.127 4.604 4.740 -0.014 0.000 0.190 235 N C 1.687 177.223 175.510 0.044 0.000 1.030 235 N CA 1.554 54.640 53.050 0.059 0.000 0.849 235 N CB -0.260 38.259 38.487 0.053 0.000 1.012 235 N HN 0.430 nan 8.380 nan 0.000 0.423 236 L N -0.315 120.929 121.223 0.036 0.000 2.083 236 L HA -0.079 4.252 4.340 -0.014 0.000 0.209 236 L C 2.440 179.314 176.870 0.007 0.000 1.083 236 L CA 1.157 56.012 54.840 0.025 0.000 0.752 236 L CB -0.743 41.334 42.059 0.030 0.000 0.899 236 L HN 0.246 nan 8.230 nan 0.000 0.433 237 A N -0.045 122.779 122.820 0.006 0.000 1.902 237 A HA -0.131 4.181 4.320 -0.014 0.000 0.217 237 A C 2.364 179.901 177.584 -0.079 0.000 1.181 237 A CA 1.645 53.651 52.037 -0.052 0.000 0.623 237 A CB -0.771 18.217 19.000 -0.019 0.000 0.818 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.216 120.124 119.914 -0.009 0.000 2.343 238 V HA -0.271 3.841 4.120 -0.014 0.000 0.247 238 V C 2.573 178.679 176.094 0.020 0.000 1.051 238 V CA 2.025 64.342 62.300 0.029 0.000 1.036 238 V CB -0.773 31.116 31.823 0.110 0.000 0.654 238 V HN 0.570 nan 8.190 nan 0.000 0.451 239 L N -0.411 120.821 121.223 0.015 0.000 2.056 239 L HA -0.199 4.132 4.340 -0.014 0.000 0.207 239 L C 2.565 179.427 176.870 -0.013 0.000 1.078 239 L CA 1.868 56.714 54.840 0.010 0.000 0.749 239 L CB -0.613 41.454 42.059 0.013 0.000 0.901 239 L HN 0.294 nan 8.230 nan 0.000 0.433 240 K N 0.677 121.053 120.400 -0.041 0.000 2.032 240 K HA -0.179 4.132 4.320 -0.014 0.000 0.209 240 K C 2.136 178.676 176.600 -0.099 0.000 1.048 240 K CA 1.372 57.617 56.287 -0.069 0.000 0.927 240 K CB -0.107 32.331 32.500 -0.102 0.000 0.712 240 K HN 0.170 nan 8.250 nan 0.000 0.441 241 L N 0.252 121.388 121.223 -0.144 0.000 2.046 241 L HA -0.183 4.148 4.340 -0.014 0.000 0.208 241 L C 2.654 179.506 176.870 -0.030 0.000 1.077 241 L CA 1.303 56.069 54.840 -0.123 0.000 0.747 241 L CB -0.579 41.396 42.059 -0.141 0.000 0.896 241 L HN 0.314 nan 8.230 nan 0.000 0.432 242 S N 0.063 115.764 115.700 0.002 0.000 2.351 242 S HA -0.246 4.216 4.470 -0.014 0.000 0.220 242 S C 1.861 176.469 174.600 0.013 0.000 1.035 242 S CA 1.784 60.001 58.200 0.029 0.000 1.031 242 S CB -0.156 63.066 63.200 0.037 0.000 0.928 242 S HN 0.448 nan 8.310 nan 0.000 0.433 243 E N 0.289 120.490 120.200 0.001 0.000 2.150 243 E HA -0.128 4.214 4.350 -0.014 0.000 0.193 243 E C 2.241 178.841 176.600 0.001 0.000 0.985 243 E CA 0.993 57.393 56.400 0.001 0.000 0.814 243 E CB -0.147 29.552 29.700 -0.001 0.000 0.752 243 E HN 0.668 nan 8.360 nan 0.000 0.466 244 Q N -0.617 119.180 119.800 -0.005 0.000 2.515 244 Q HA -0.007 4.325 4.340 -0.014 0.000 0.212 244 Q C 1.131 177.137 176.000 0.010 0.000 0.970 244 Q CA 0.505 56.310 55.803 0.002 0.000 0.941 244 Q CB 0.418 29.154 28.738 -0.004 0.000 0.998 244 Q HN 0.431 nan 8.270 nan 0.000 0.518 245 G N -0.041 108.767 108.800 0.014 0.000 2.184 245 G HA2 -0.308 3.643 3.960 -0.014 0.000 0.264 245 G HA3 -0.308 3.643 3.960 -0.014 0.000 0.264 245 G C 0.856 175.778 174.900 0.037 0.000 0.975 245 G CA 0.421 45.536 45.100 0.024 0.000 0.642 245 G HN 0.298 nan 8.290 nan 0.000 0.536 246 V N 0.858 120.789 119.914 0.028 0.000 2.407 246 V HA -0.130 3.982 4.120 -0.014 0.000 0.248 246 V C 2.910 179.042 176.094 0.062 0.000 1.055 246 V CA 2.279 64.598 62.300 0.031 0.000 1.049 246 V CB -0.437 31.385 31.823 -0.002 0.000 0.662 246 V HN 0.522 nan 8.190 nan 0.000 0.455 247 L N -0.417 120.858 121.223 0.086 0.000 2.093 247 L HA -0.152 4.180 4.340 -0.014 0.000 0.208 247 L C 2.353 179.355 176.870 0.221 0.000 1.085 247 L CA 1.451 56.401 54.840 0.184 0.000 0.755 247 L CB -0.807 41.386 42.059 0.223 0.000 0.904 247 L HN 0.331 nan 8.230 nan 0.000 0.435 248 D N 0.360 120.839 120.400 0.132 0.000 2.117 248 D HA -0.192 4.439 4.640 -0.014 0.000 0.198 248 D C 2.115 178.491 176.300 0.126 0.000 0.982 248 D CA 1.194 55.256 54.000 0.104 0.000 0.828 248 D CB 0.037 40.868 40.800 0.051 0.000 0.967 248 D HN 0.250 nan 8.370 nan 0.000 0.464 249 K N 0.708 121.176 120.400 0.112 0.000 2.057 249 K HA -0.076 4.235 4.320 -0.014 0.000 0.207 249 K C 2.299 179.002 176.600 0.171 0.000 1.049 249 K CA 0.684 57.035 56.287 0.108 0.000 0.931 249 K CB -0.123 32.419 32.500 0.070 0.000 0.714 249 K HN 0.061 nan 8.250 nan 0.000 0.440 250 L N 0.690 122.047 121.223 0.224 0.000 2.083 250 L HA -0.180 4.151 4.340 -0.014 0.000 0.209 250 L C 2.547 179.829 176.870 0.685 0.000 1.083 250 L CA 1.216 56.283 54.840 0.378 0.000 0.752 250 L CB -0.393 41.746 42.059 0.134 0.000 0.899 250 L HN 0.185 nan 8.230 nan 0.000 0.433 251 K N 0.853 121.601 120.400 0.581 0.000 2.026 251 K HA -0.222 4.089 4.320 -0.014 0.000 0.208 251 K C 1.825 178.702 176.600 0.462 0.000 1.048 251 K CA 1.800 58.347 56.287 0.434 0.000 0.929 251 K CB -0.210 32.319 32.500 0.048 0.000 0.713 251 K HN 0.137 nan 8.250 nan 0.000 0.439 252 N N 0.473 119.356 118.700 0.304 0.000 2.084 252 N HA -0.200 4.531 4.740 -0.014 0.000 0.190 252 N C 1.587 177.262 175.510 0.275 0.000 1.030 252 N CA 1.693 54.906 53.050 0.272 0.000 0.849 252 N CB -0.104 38.469 38.487 0.143 0.000 1.012 252 N HN 0.261 nan 8.380 nan 0.000 0.423 253 K N -1.044 119.460 120.400 0.173 0.000 2.074 253 K HA -0.162 4.150 4.320 -0.014 0.000 0.209 253 K C 1.157 177.637 176.600 -0.200 0.000 1.048 253 K CA 1.702 57.932 56.287 -0.096 0.000 0.926 253 K CB -0.241 32.104 32.500 -0.259 0.000 0.713 253 K HN 0.369 nan 8.250 nan 0.000 0.444 254 W N -1.383 120.131 121.300 0.357 0.000 3.107 254 W HA 0.166 4.815 4.660 -0.019 0.000 0.293 254 W C 1.585 178.191 176.519 0.144 0.000 1.239 254 W CA -0.903 56.559 57.345 0.195 0.000 1.653 254 W CB 0.277 29.805 29.460 0.113 0.000 1.068 254 W HN 0.138 nan 8.180 nan 0.000 0.615 255 W N -1.808 119.708 121.300 0.359 0.000 3.695 255 W HA -0.011 4.646 4.660 -0.004 0.000 0.238 255 W C 2.167 178.827 176.519 0.234 0.000 1.486 255 W CA 0.162 57.719 57.345 0.354 0.000 2.366 255 W CB -1.567 28.057 29.460 0.273 0.000 1.392 255 W HN -0.322 nan 8.180 nan 0.000 0.556 256 Y N 2.424 122.947 120.300 0.372 0.000 2.069 256 Y HA -0.325 4.214 4.550 -0.019 0.000 0.278 256 Y C 1.995 177.964 175.900 0.115 0.000 1.175 256 Y CA 2.569 60.783 58.100 0.191 0.000 1.134 256 Y CB -0.702 37.840 38.460 0.137 0.000 0.965 256 Y HN -0.062 nan 8.280 nan 0.000 0.498 257 D N -0.388 120.125 120.400 0.187 0.000 2.264 257 D HA -0.113 4.519 4.640 -0.014 0.000 0.208 257 D C 1.690 177.956 176.300 -0.058 0.000 0.966 257 D CA 1.012 55.033 54.000 0.035 0.000 0.864 257 D CB -0.105 40.720 40.800 0.043 0.000 0.933 257 D HN 0.311 nan 8.370 nan 0.000 0.499 258 K N 0.550 120.949 120.400 -0.002 0.000 2.444 258 K HA 0.125 4.437 4.320 -0.014 0.000 0.193 258 K C 0.958 177.500 176.600 -0.095 0.000 1.024 258 K CA -0.091 56.197 56.287 0.002 0.000 1.077 258 K CB 0.186 32.802 32.500 0.193 0.000 0.833 258 K HN 0.007 nan 8.250 nan 0.000 0.517 259 G N 1.416 110.121 108.800 -0.159 0.000 2.340 259 G HA2 -0.044 3.907 3.960 -0.014 0.000 0.245 259 G HA3 -0.044 3.907 3.960 -0.014 0.000 0.245 259 G C 0.155 174.951 174.900 -0.173 0.000 1.294 259 G CA -0.144 44.834 45.100 -0.203 0.000 0.896 259 G HN 0.212 nan 8.290 nan 0.000 0.522 260 E N 0.877 120.988 120.200 -0.148 0.000 2.562 260 E HA 0.065 4.406 4.350 -0.014 0.000 0.214 260 E C 0.560 177.109 176.600 -0.085 0.000 0.979 260 E CA -0.134 56.202 56.400 -0.107 0.000 1.002 260 E CB 0.713 30.355 29.700 -0.097 0.000 1.048 260 E HN 0.464 nan 8.360 nan 0.000 0.488 261 c N 1.129 119.676 118.600 -0.088 0.000 2.760 261 c HA 0.494 5.056 4.570 -0.014 0.000 0.293 261 c C 1.168 175.230 174.090 -0.048 0.000 1.383 261 c CA -0.034 56.260 56.329 -0.059 0.000 1.771 261 c CB -0.973 41.506 42.510 -0.052 0.000 2.353 261 c HN 0.636 nan 8.230 nan 0.000 0.578 262 G N 1.428 110.193 108.800 -0.059 0.000 2.542 262 G HA2 0.192 4.144 3.960 -0.014 0.000 0.235 262 G HA3 0.192 4.144 3.960 -0.014 0.000 0.235 262 G C 0.043 174.914 174.900 -0.048 0.000 1.286 262 G CA -0.121 44.953 45.100 -0.045 0.000 0.904 262 G HN 0.922 nan 8.290 nan 0.000 0.577 263 A N 0.000 122.815 122.820 -0.008 0.000 2.254 263 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 263 A CA 0.000 52.055 52.037 0.031 0.000 0.836 263 A CB 0.000 19.032 19.000 0.053 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486