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 3i6a_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.061 52.037 0.039 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 E N 0.712 120.941 120.200 0.048 0.000 2.366 3 E HA 0.502 4.852 4.350 -0.001 0.000 0.278 3 E C -1.070 175.567 176.600 0.063 0.000 0.923 3 E CA -0.711 55.716 56.400 0.045 0.000 0.761 3 E CB 1.165 30.886 29.700 0.036 0.000 1.231 3 E HN 0.213 nan 8.360 nan 0.000 0.443 4 K N 3.784 124.218 120.400 0.058 0.000 2.368 4 K HA 0.226 4.546 4.320 -0.001 0.000 0.282 4 K C -2.295 174.361 176.600 0.094 0.000 1.035 4 K CA -1.502 54.833 56.287 0.080 0.000 0.973 4 K CB 0.480 33.017 32.500 0.062 0.000 0.957 4 K HN 0.345 nan 8.250 nan 0.000 0.474 5 P HA -0.049 nan 4.420 nan 0.000 0.266 5 P C -0.942 176.415 177.300 0.095 0.000 1.195 5 P CA 0.144 63.308 63.100 0.107 0.000 0.768 5 P CB 0.456 32.223 31.700 0.111 0.000 0.838 6 K N 3.255 123.689 120.400 0.056 0.000 2.307 6 K HA 0.375 4.695 4.320 -0.001 0.000 0.263 6 K C -1.278 175.302 176.600 -0.033 0.000 0.973 6 K CA -0.679 55.604 56.287 -0.007 0.000 0.846 6 K CB 0.351 32.835 32.500 -0.025 0.000 1.100 6 K HN 0.209 nan 8.250 nan 0.000 0.438 7 L N 5.509 126.676 121.223 -0.094 0.000 2.257 7 L HA 0.257 4.597 4.340 -0.001 0.000 0.290 7 L C -0.204 176.587 176.870 -0.131 0.000 1.044 7 L CA -0.187 54.616 54.840 -0.061 0.000 0.810 7 L CB 0.956 42.970 42.059 -0.074 0.000 1.193 7 L HN 0.563 nan 8.230 nan 0.000 0.425 8 H N 4.648 123.740 119.070 0.038 0.000 2.690 8 H HA 0.382 4.937 4.556 -0.001 0.000 0.289 8 H C -1.142 174.257 175.328 0.117 0.000 1.089 8 H CA -0.168 55.907 56.048 0.045 0.000 1.299 8 H CB 1.085 30.873 29.762 0.043 0.000 1.405 8 H HN 0.501 nan 8.280 nan 0.000 0.463 9 Y N 1.916 122.207 120.300 -0.015 0.000 2.750 9 Y HA 0.194 4.744 4.550 -0.001 0.000 0.335 9 Y C -1.182 174.685 175.900 -0.054 0.000 1.252 9 Y CA -1.500 56.517 58.100 -0.138 0.000 1.064 9 Y CB 0.976 39.466 38.460 0.051 0.000 1.321 9 Y HN 0.298 nan 8.280 nan 0.000 0.451 10 F N 1.296 121.117 119.950 -0.216 0.000 2.444 10 F HA 0.180 4.707 4.527 -0.001 0.000 0.331 10 F C 1.039 177.030 175.800 0.318 0.000 1.167 10 F CA -0.343 57.675 58.000 0.031 0.000 1.262 10 F CB 0.239 39.159 39.000 -0.133 0.000 1.196 10 F HN 0.374 nan 8.300 nan 0.000 0.583 11 N N 1.277 120.134 118.700 0.261 0.000 2.819 11 N HA 0.328 5.067 4.740 -0.001 0.000 0.284 11 N C -0.341 175.178 175.510 0.014 0.000 1.196 11 N CA 0.181 53.073 53.050 -0.263 0.000 1.114 11 N CB -0.446 37.542 38.487 -0.832 0.000 1.437 11 N HN 0.854 nan 8.380 nan 0.000 0.518 12 G N 1.125 110.009 108.800 0.139 0.000 2.495 12 G HA2 0.198 4.157 3.960 -0.001 0.000 0.294 12 G HA3 0.198 4.157 3.960 -0.001 0.000 0.294 12 G C 0.419 175.407 174.900 0.147 0.000 1.397 12 G CA -0.620 44.341 45.100 -0.232 0.000 0.790 12 G HN 0.312 nan 8.290 nan 0.000 0.486 13 R N -0.263 120.258 120.500 0.034 0.000 2.078 13 R HA 0.194 4.534 4.340 -0.001 0.000 0.224 13 R C 2.234 178.706 176.300 0.286 0.000 1.149 13 R CA 1.594 57.789 56.100 0.158 0.000 0.916 13 R CB -0.945 29.380 30.300 0.040 0.000 0.821 13 R HN 1.262 nan 8.270 nan 0.000 0.434 14 G N 0.886 109.896 108.800 0.351 0.000 2.629 14 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.335 14 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.335 14 G C 0.408 175.403 174.900 0.158 0.000 1.347 14 G CA 0.966 46.325 45.100 0.432 0.000 0.979 14 G HN 0.456 nan 8.290 nan 0.000 0.534 15 R N -0.537 120.001 120.500 0.064 0.000 2.313 15 R HA 0.240 4.580 4.340 -0.001 0.000 0.199 15 R C 2.144 178.250 176.300 -0.323 0.000 0.958 15 R CA 0.941 56.978 56.100 -0.104 0.000 1.047 15 R CB -0.035 30.270 30.300 0.009 0.000 0.955 15 R HN 0.386 nan 8.270 nan 0.000 0.481 16 M N 0.046 119.296 119.600 -0.583 0.000 2.414 16 M HA 0.095 4.574 4.480 -0.001 0.000 0.251 16 M C 1.540 177.777 176.300 -0.104 0.000 1.116 16 M CA 1.032 56.072 55.300 -0.433 0.000 1.056 16 M CB 0.545 32.750 32.600 -0.658 0.000 1.388 16 M HN -0.200 nan 8.290 nan 0.000 0.487 17 E N -0.096 120.113 120.200 0.014 0.000 2.110 17 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 17 E C 1.848 178.608 176.600 0.267 0.000 0.988 17 E CA 1.808 58.341 56.400 0.222 0.000 0.804 17 E CB -0.144 29.730 29.700 0.290 0.000 0.745 17 E HN 0.621 nan 8.360 nan 0.000 0.458 18 S N -1.616 114.152 115.700 0.113 0.000 2.423 18 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 18 S C 2.026 176.686 174.600 0.100 0.000 1.014 18 S CA 1.342 59.588 58.200 0.078 0.000 0.965 18 S CB -0.502 62.639 63.200 -0.098 0.000 0.785 18 S HN 0.188 nan 8.310 nan 0.000 0.495 19 T N 2.165 116.728 114.554 0.016 0.000 2.896 19 T HA 0.088 4.437 4.350 -0.001 0.000 0.263 19 T C 1.962 176.579 174.700 -0.139 0.000 1.050 19 T CA 0.895 62.964 62.100 -0.051 0.000 1.140 19 T CB -0.170 68.637 68.868 -0.102 0.000 0.877 19 T HN 0.442 nan 8.240 nan 0.000 0.457 20 R N -0.124 120.317 120.500 -0.098 0.000 2.083 20 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 20 R C 2.258 178.389 176.300 -0.282 0.000 1.137 20 R CA 1.554 57.575 56.100 -0.131 0.000 0.951 20 R CB -0.379 30.074 30.300 0.254 0.000 0.851 20 R HN 0.398 nan 8.270 nan 0.000 0.434 21 W N 0.842 121.943 121.300 -0.332 0.000 2.333 21 W HA -0.194 4.466 4.660 -0.001 0.000 0.316 21 W C 2.130 178.411 176.519 -0.397 0.000 1.215 21 W CA 0.914 57.947 57.345 -0.519 0.000 1.278 21 W CB -0.676 28.705 29.460 -0.131 0.000 1.154 21 W HN 0.070 nan 8.180 nan 0.000 0.486 22 L N -0.184 121.068 121.223 0.049 0.000 2.056 22 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 22 L C 2.175 178.980 176.870 -0.108 0.000 1.078 22 L CA 1.785 56.621 54.840 -0.007 0.000 0.749 22 L CB -1.125 40.974 42.059 0.065 0.000 0.901 22 L HN -0.023 nan 8.230 nan 0.000 0.433 23 L N -0.960 120.178 121.223 -0.140 0.000 2.017 23 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 23 L C 2.647 179.444 176.870 -0.122 0.000 1.073 23 L CA 1.289 56.048 54.840 -0.135 0.000 0.745 23 L CB -0.895 41.070 42.059 -0.157 0.000 0.894 23 L HN 0.359 nan 8.230 nan 0.000 0.432 24 A N -0.005 122.701 122.820 -0.190 0.000 1.858 24 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 24 A C 2.529 179.962 177.584 -0.252 0.000 1.190 24 A CA 1.893 53.763 52.037 -0.279 0.000 0.617 24 A CB -0.914 17.554 19.000 -0.888 0.000 0.827 24 A HN 0.406 nan 8.150 nan 0.000 0.443 25 A N -0.348 122.311 122.820 -0.268 0.000 1.940 25 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 25 A C 2.332 179.830 177.584 -0.144 0.000 1.176 25 A CA 2.094 54.038 52.037 -0.155 0.000 0.631 25 A CB -0.858 18.095 19.000 -0.078 0.000 0.814 25 A HN 1.182 nan 8.150 nan 0.000 0.446 26 A N -1.968 120.736 122.820 -0.194 0.000 2.238 26 A HA 0.405 4.725 4.320 -0.001 0.000 0.208 26 A C 1.745 179.143 177.584 -0.309 0.000 1.177 26 A CA 1.213 53.088 52.037 -0.270 0.000 0.804 26 A CB -0.913 17.829 19.000 -0.429 0.000 0.823 26 A HN 1.952 nan 8.150 nan 0.000 0.482 27 G N -1.582 107.086 108.800 -0.219 0.000 2.132 27 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.228 27 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.228 27 G C -0.030 174.768 174.900 -0.169 0.000 1.000 27 G CA 0.071 45.072 45.100 -0.165 0.000 0.693 27 G HN 0.894 nan 8.290 nan 0.000 0.515 28 V N 0.840 120.645 119.914 -0.182 0.000 2.328 28 V HA 0.386 4.505 4.120 -0.001 0.000 0.278 28 V C 0.698 176.819 176.094 0.044 0.000 1.021 28 V CA -0.927 61.309 62.300 -0.108 0.000 0.838 28 V CB 1.397 33.107 31.823 -0.188 0.000 0.999 28 V HN 0.415 nan 8.190 nan 0.000 0.447 29 E N 4.458 124.653 120.200 -0.007 0.000 2.414 29 E HA 0.361 4.710 4.350 -0.001 0.000 0.263 29 E C -0.706 175.933 176.600 0.064 0.000 1.000 29 E CA 0.337 56.698 56.400 -0.065 0.000 0.914 29 E CB 0.560 30.216 29.700 -0.073 0.000 0.948 29 E HN 0.634 nan 8.360 nan 0.000 0.444 30 F N -0.583 119.356 119.950 -0.018 0.000 2.685 30 F HA 0.563 5.089 4.527 -0.001 0.000 0.315 30 F C -0.530 175.252 175.800 -0.030 0.000 1.126 30 F CA -1.217 56.773 58.000 -0.017 0.000 0.950 30 F CB 1.127 40.121 39.000 -0.010 0.000 1.360 30 F HN 0.194 nan 8.300 nan 0.000 0.469 31 E N 0.132 120.453 120.200 0.202 0.000 2.235 31 E HA 0.502 4.852 4.350 -0.001 0.000 0.265 31 E C -1.402 175.232 176.600 0.057 0.000 0.940 31 E CA -1.082 55.348 56.400 0.049 0.000 0.819 31 E CB 2.365 32.053 29.700 -0.019 0.000 1.206 31 E HN 0.625 nan 8.360 nan 0.000 0.409 32 E N 1.201 121.318 120.200 -0.139 0.000 2.248 32 E HA 0.279 4.628 4.350 -0.001 0.000 0.267 32 E C -1.080 175.178 176.600 -0.571 0.000 0.877 32 E CA -0.735 55.441 56.400 -0.374 0.000 0.759 32 E CB 2.333 31.695 29.700 -0.563 0.000 1.182 32 E HN 0.125 nan 8.360 nan 0.000 0.418 33 K N 3.475 123.545 120.400 -0.550 0.000 2.449 33 K HA 0.291 4.610 4.320 -0.001 0.000 0.257 33 K C -1.333 175.086 176.600 -0.301 0.000 0.989 33 K CA -0.494 55.538 56.287 -0.425 0.000 0.916 33 K CB 0.386 32.692 32.500 -0.323 0.000 1.136 33 K HN 0.230 nan 8.250 nan 0.000 0.439 34 F N 4.400 124.361 119.950 0.017 0.000 2.443 34 F HA 0.270 4.797 4.527 -0.001 0.000 0.353 34 F C 0.647 176.460 175.800 0.022 0.000 1.101 34 F CA -0.608 57.417 58.000 0.042 0.000 1.226 34 F CB 0.467 39.517 39.000 0.082 0.000 1.140 34 F HN 0.305 nan 8.300 nan 0.000 0.557 35 I N 4.948 125.631 120.570 0.188 0.000 2.322 35 I HA 0.140 4.310 4.170 -0.001 0.000 0.292 35 I C 1.058 177.283 176.117 0.180 0.000 1.060 35 I CA -0.200 61.154 61.300 0.090 0.000 1.309 35 I CB 0.788 38.720 38.000 -0.112 0.000 1.415 35 I HN 0.552 nan 8.210 nan 0.000 0.492 36 K N 3.677 124.151 120.400 0.124 0.000 2.334 36 K HA 0.171 4.490 4.320 -0.001 0.000 0.195 36 K C 0.407 177.032 176.600 0.042 0.000 1.045 36 K CA 0.348 56.692 56.287 0.095 0.000 1.004 36 K CB 0.475 33.023 32.500 0.080 0.000 0.837 36 K HN 0.743 nan 8.250 nan 0.000 0.510 37 S N -2.095 113.618 115.700 0.022 0.000 2.638 37 S HA 0.560 5.030 4.470 -0.001 0.000 0.274 37 S C 0.772 175.342 174.600 -0.050 0.000 1.157 37 S CA -0.311 57.876 58.200 -0.021 0.000 0.826 37 S CB 1.611 64.804 63.200 -0.012 0.000 1.139 37 S HN -0.037 nan 8.310 nan 0.000 0.474 38 A N 0.651 123.425 122.820 -0.077 0.000 1.978 38 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 38 A C 1.765 179.320 177.584 -0.049 0.000 1.170 38 A CA 2.116 54.102 52.037 -0.086 0.000 0.636 38 A CB -1.165 17.797 19.000 -0.063 0.000 0.810 38 A HN 0.868 nan 8.150 nan 0.000 0.448 39 E N 0.335 120.516 120.200 -0.033 0.000 2.106 39 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 39 E C 1.529 178.112 176.600 -0.029 0.000 0.984 39 E CA 1.222 57.608 56.400 -0.025 0.000 0.806 39 E CB -0.186 29.504 29.700 -0.017 0.000 0.750 39 E HN 0.555 nan 8.360 nan 0.000 0.458 40 D N -0.023 120.363 120.400 -0.023 0.000 2.117 40 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 40 D C 1.873 178.152 176.300 -0.036 0.000 0.987 40 D CA 0.611 54.598 54.000 -0.020 0.000 0.829 40 D CB -0.172 40.630 40.800 0.005 0.000 0.961 40 D HN 0.091 nan 8.370 nan 0.000 0.460 41 L N 1.386 122.584 121.223 -0.042 0.000 2.027 41 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 41 L C 1.402 178.255 176.870 -0.029 0.000 1.074 41 L CA 1.820 56.635 54.840 -0.041 0.000 0.745 41 L CB -0.648 41.375 42.059 -0.061 0.000 0.898 41 L HN -0.162 nan 8.230 nan 0.000 0.433 42 D N -0.304 120.080 120.400 -0.028 0.000 2.123 42 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 42 D C 2.113 178.386 176.300 -0.045 0.000 0.992 42 D CA 1.396 55.384 54.000 -0.020 0.000 0.833 42 D CB -0.013 40.777 40.800 -0.017 0.000 0.954 42 D HN 0.254 nan 8.370 nan 0.000 0.455 43 K N 0.948 121.309 120.400 -0.065 0.000 2.026 43 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 43 K C 2.212 178.705 176.600 -0.178 0.000 1.048 43 K CA 0.773 56.996 56.287 -0.106 0.000 0.929 43 K CB -0.565 31.876 32.500 -0.099 0.000 0.713 43 K HN 0.094 nan 8.250 nan 0.000 0.439 44 L N 0.239 121.357 121.223 -0.175 0.000 2.042 44 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 44 L C 2.592 179.380 176.870 -0.137 0.000 1.076 44 L CA 1.670 56.369 54.840 -0.234 0.000 0.749 44 L CB -0.339 41.643 42.059 -0.129 0.000 0.893 44 L HN 0.205 nan 8.230 nan 0.000 0.432 45 R N -0.420 120.043 120.500 -0.062 0.000 2.066 45 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 45 R C 2.098 178.383 176.300 -0.025 0.000 1.131 45 R CA 1.310 57.400 56.100 -0.016 0.000 0.955 45 R CB -0.320 29.988 30.300 0.013 0.000 0.851 45 R HN 0.367 nan 8.270 nan 0.000 0.432 46 N N 0.832 119.505 118.700 -0.045 0.000 2.309 46 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 46 N C 0.669 176.152 175.510 -0.046 0.000 1.018 46 N CA 1.083 54.110 53.050 -0.038 0.000 0.876 46 N CB -0.155 38.308 38.487 -0.040 0.000 0.972 46 N HN 0.178 nan 8.380 nan 0.000 0.434 47 D N -0.027 120.314 120.400 -0.098 0.000 2.363 47 D HA 0.062 4.701 4.640 -0.001 0.000 0.226 47 D C 1.096 177.440 176.300 0.073 0.000 1.020 47 D CA 0.413 54.362 54.000 -0.086 0.000 0.892 47 D CB -0.273 40.305 40.800 -0.371 0.000 0.900 47 D HN 0.311 nan 8.370 nan 0.000 0.531 48 G N 0.715 109.550 108.800 0.057 0.000 2.179 48 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.257 48 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.257 48 G C 0.650 175.646 174.900 0.161 0.000 1.010 48 G CA 0.135 45.285 45.100 0.083 0.000 0.736 48 G HN 0.303 nan 8.290 nan 0.000 0.513 49 Y N -0.542 119.705 120.300 -0.089 0.000 2.561 49 Y HA 0.354 4.903 4.550 -0.001 0.000 0.291 49 Y C 1.716 177.539 175.900 -0.130 0.000 1.141 49 Y CA 0.174 58.200 58.100 -0.123 0.000 1.303 49 Y CB 0.338 38.694 38.460 -0.174 0.000 1.015 49 Y HN 0.336 nan 8.280 nan 0.000 0.547 50 L N 0.005 121.255 121.223 0.046 0.000 2.345 50 L HA 0.239 4.578 4.340 -0.001 0.000 0.274 50 L C 1.205 178.032 176.870 -0.072 0.000 0.999 50 L CA -0.282 54.557 54.840 -0.002 0.000 0.849 50 L CB 1.532 43.613 42.059 0.037 0.000 1.220 50 L HN 0.060 nan 8.230 nan 0.000 0.422 51 M N 2.708 122.196 119.600 -0.188 0.000 2.080 51 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 51 M C 0.405 176.385 176.300 -0.535 0.000 1.068 51 M CA 2.429 57.456 55.300 -0.455 0.000 1.109 51 M CB 0.134 32.280 32.600 -0.757 0.000 1.342 51 M HN 0.473 nan 8.290 nan 0.000 0.405 52 F N 0.473 120.434 119.950 0.020 0.000 2.750 52 F HA 0.281 4.808 4.527 -0.001 0.000 0.297 52 F C 0.380 176.200 175.800 0.033 0.000 1.138 52 F CA -0.561 57.452 58.000 0.022 0.000 1.346 52 F CB -0.002 39.009 39.000 0.018 0.000 0.965 52 F HN 0.221 nan 8.300 nan 0.000 0.514 53 Q N -0.628 119.249 119.800 0.129 0.000 2.481 53 Q HA -0.252 4.087 4.340 -0.001 0.000 0.258 53 Q C -0.428 175.661 176.000 0.149 0.000 0.961 53 Q CA 0.865 56.737 55.803 0.114 0.000 1.121 53 Q CB -2.291 26.511 28.738 0.107 0.000 1.503 53 Q HN 0.582 nan 8.270 nan 0.000 0.544 54 Q N -0.390 119.511 119.800 0.168 0.000 2.433 54 Q HA 0.757 5.096 4.340 -0.001 0.000 0.279 54 Q C 0.037 176.142 176.000 0.175 0.000 1.105 54 Q CA -0.658 55.259 55.803 0.190 0.000 0.815 54 Q CB 2.654 31.499 28.738 0.179 0.000 1.403 54 Q HN 0.133 nan 8.270 nan 0.000 0.435 55 V N -2.102 117.934 119.914 0.202 0.000 2.975 55 V HA 0.679 4.798 4.120 -0.001 0.000 0.318 55 V C -2.526 173.751 176.094 0.306 0.000 1.077 55 V CA -2.512 59.912 62.300 0.207 0.000 1.000 55 V CB 0.634 32.540 31.823 0.138 0.000 1.066 55 V HN 0.599 nan 8.190 nan 0.000 0.452 56 P HA 0.301 nan 4.420 nan 0.000 0.269 56 P C -0.671 176.711 177.300 0.137 0.000 1.215 56 P CA -0.125 63.089 63.100 0.191 0.000 0.780 56 P CB 0.317 32.022 31.700 0.007 0.000 0.898 57 M N 1.916 121.600 119.600 0.140 0.000 2.378 57 M HA 0.349 4.829 4.480 -0.001 0.000 0.289 57 M C -2.050 174.336 176.300 0.143 0.000 1.136 57 M CA -0.851 54.503 55.300 0.090 0.000 0.917 57 M CB 2.268 34.877 32.600 0.016 0.000 1.669 57 M HN 0.000 nan 8.290 nan 0.000 0.461 58 V N 4.134 124.096 119.914 0.079 0.000 2.487 58 V HA 0.403 4.523 4.120 -0.001 0.000 0.298 58 V C -0.405 175.714 176.094 0.042 0.000 1.028 58 V CA -0.730 61.623 62.300 0.088 0.000 0.860 58 V CB 2.015 33.854 31.823 0.026 0.000 0.991 58 V HN 0.791 nan 8.190 nan 0.000 0.427 59 E N 4.765 125.016 120.200 0.085 0.000 2.152 59 E HA 0.601 4.951 4.350 -0.001 0.000 0.285 59 E C -0.731 175.877 176.600 0.014 0.000 1.043 59 E CA -0.112 56.297 56.400 0.016 0.000 0.839 59 E CB 1.887 31.618 29.700 0.052 0.000 1.069 59 E HN 0.572 nan 8.360 nan 0.000 0.399 60 I N 2.635 123.188 120.570 -0.029 0.000 2.649 60 I HA 0.087 4.257 4.170 -0.001 0.000 0.289 60 I C -1.342 174.754 176.117 -0.034 0.000 1.222 60 I CA -0.480 60.822 61.300 0.003 0.000 1.046 60 I CB 1.460 39.483 38.000 0.038 0.000 1.272 60 I HN 0.392 nan 8.210 nan 0.000 0.425 61 D N 5.943 126.360 120.400 0.030 0.000 2.697 61 D HA -0.188 4.451 4.640 -0.001 0.000 0.235 61 D C 0.999 177.283 176.300 -0.027 0.000 1.167 61 D CA 1.819 55.838 54.000 0.031 0.000 0.656 61 D CB -1.144 39.722 40.800 0.110 0.000 1.025 61 D HN 1.273 nan 8.370 nan 0.000 0.419 62 G N -1.345 107.431 108.800 -0.039 0.000 2.162 62 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 62 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 62 G C 0.346 175.186 174.900 -0.100 0.000 0.976 62 G CA 0.741 45.804 45.100 -0.061 0.000 0.655 62 G HN 0.475 nan 8.290 nan 0.000 0.533 63 M N -0.498 119.024 119.600 -0.130 0.000 2.578 63 M HA 0.484 4.963 4.480 -0.001 0.000 0.321 63 M C -0.036 176.166 176.300 -0.162 0.000 1.182 63 M CA -0.593 54.609 55.300 -0.163 0.000 0.965 63 M CB 2.014 34.478 32.600 -0.228 0.000 1.694 63 M HN -0.036 nan 8.290 nan 0.000 0.461 64 K N 3.270 123.566 120.400 -0.173 0.000 2.357 64 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 64 K C -1.300 175.221 176.600 -0.131 0.000 1.069 64 K CA -0.187 55.996 56.287 -0.174 0.000 0.994 64 K CB 0.587 32.936 32.500 -0.251 0.000 1.411 64 K HN 0.571 nan 8.250 nan 0.000 0.450 65 L N 3.919 125.080 121.223 -0.103 0.000 2.276 65 L HA 0.353 4.692 4.340 -0.001 0.000 0.286 65 L C 0.369 177.227 176.870 -0.019 0.000 1.061 65 L CA -0.878 53.917 54.840 -0.075 0.000 0.807 65 L CB 1.066 43.068 42.059 -0.095 0.000 1.177 65 L HN 0.291 nan 8.230 nan 0.000 0.429 66 V N 0.873 120.795 119.914 0.014 0.000 3.177 66 V HA 0.621 4.740 4.120 -0.001 0.000 0.319 66 V C -0.770 175.390 176.094 0.111 0.000 1.125 66 V CA -0.672 61.674 62.300 0.077 0.000 1.029 66 V CB 1.762 33.656 31.823 0.118 0.000 1.119 66 V HN 0.842 nan 8.190 nan 0.000 0.452 67 Q N 0.313 120.186 119.800 0.122 0.000 2.554 67 Q HA -0.126 4.214 4.340 -0.001 0.000 0.224 67 Q C 0.855 176.887 176.000 0.053 0.000 1.291 67 Q CA 0.819 56.677 55.803 0.092 0.000 0.526 67 Q CB -1.682 27.122 28.738 0.109 0.000 0.663 67 Q HN 1.201 nan 8.270 nan 0.000 0.319 68 T N 1.831 116.401 114.554 0.028 0.000 2.649 68 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 68 T C 1.666 176.368 174.700 0.003 0.000 1.036 68 T CA 2.090 64.189 62.100 -0.002 0.000 1.157 68 T CB -0.010 68.842 68.868 -0.027 0.000 0.861 68 T HN 0.442 nan 8.240 nan 0.000 0.445 69 R N 0.621 121.130 120.500 0.014 0.000 2.148 69 R HA 0.148 4.487 4.340 -0.001 0.000 0.227 69 R C 2.765 179.105 176.300 0.067 0.000 1.103 69 R CA 1.009 57.126 56.100 0.028 0.000 0.983 69 R CB -0.306 30.013 30.300 0.031 0.000 0.874 69 R HN 0.400 nan 8.270 nan 0.000 0.451 70 A N 1.104 123.967 122.820 0.072 0.000 1.898 70 A HA -0.050 4.269 4.320 -0.001 0.000 0.214 70 A C 2.076 179.723 177.584 0.105 0.000 1.183 70 A CA 0.780 52.873 52.037 0.093 0.000 0.622 70 A CB -0.256 18.790 19.000 0.077 0.000 0.824 70 A HN 0.111 nan 8.150 nan 0.000 0.444 71 I N -0.140 120.474 120.570 0.073 0.000 2.127 71 I HA -0.280 3.889 4.170 -0.001 0.000 0.241 71 I C 2.363 178.553 176.117 0.121 0.000 1.075 71 I CA 1.347 62.694 61.300 0.078 0.000 1.334 71 I CB -0.385 37.635 38.000 0.034 0.000 1.040 71 I HN 0.262 nan 8.210 nan 0.000 0.405 72 L N 0.355 121.625 121.223 0.078 0.000 2.093 72 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 72 L C 2.246 179.167 176.870 0.084 0.000 1.085 72 L CA 1.079 55.963 54.840 0.073 0.000 0.755 72 L CB -0.726 41.348 42.059 0.025 0.000 0.904 72 L HN 0.310 nan 8.230 nan 0.000 0.435 73 N N -0.601 118.172 118.700 0.122 0.000 2.142 73 N HA -0.224 4.516 4.740 -0.001 0.000 0.186 73 N C 1.719 177.375 175.510 0.243 0.000 1.023 73 N CA 1.162 54.332 53.050 0.200 0.000 0.852 73 N CB -0.443 38.223 38.487 0.298 0.000 0.998 73 N HN 0.302 nan 8.380 nan 0.000 0.424 74 Y N 1.561 121.920 120.300 0.099 0.000 2.181 74 Y HA -0.051 4.499 4.550 -0.001 0.000 0.288 74 Y C 2.094 178.031 175.900 0.063 0.000 1.146 74 Y CA 1.306 59.448 58.100 0.070 0.000 1.164 74 Y CB -0.301 38.185 38.460 0.043 0.000 0.982 74 Y HN -0.019 nan 8.280 nan 0.000 0.515 75 I N -0.127 120.543 120.570 0.166 0.000 2.163 75 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 75 I C 2.646 178.819 176.117 0.094 0.000 1.085 75 I CA 1.338 62.729 61.300 0.152 0.000 1.347 75 I CB -0.824 37.284 38.000 0.181 0.000 1.044 75 I HN 0.328 nan 8.210 nan 0.000 0.408 76 A N -0.358 122.488 122.820 0.042 0.000 1.898 76 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 76 A C 2.500 180.117 177.584 0.055 0.000 1.181 76 A CA 2.116 54.148 52.037 -0.007 0.000 0.620 76 A CB -0.756 18.095 19.000 -0.248 0.000 0.819 76 A HN 0.374 nan 8.150 nan 0.000 0.442 77 S N -0.610 115.148 115.700 0.096 0.000 2.355 77 S HA -0.184 4.286 4.470 -0.001 0.000 0.222 77 S C 2.121 176.623 174.600 -0.163 0.000 1.031 77 S CA 1.845 60.069 58.200 0.040 0.000 0.993 77 S CB -0.307 62.904 63.200 0.018 0.000 0.859 77 S HN 0.595 nan 8.310 nan 0.000 0.453 78 K N -0.984 119.191 120.400 -0.374 0.000 2.147 78 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 78 K C 0.435 176.647 176.600 -0.646 0.000 1.049 78 K CA 1.326 57.241 56.287 -0.620 0.000 0.936 78 K CB -0.119 31.817 32.500 -0.940 0.000 0.722 78 K HN 0.486 nan 8.250 nan 0.000 0.446 79 Y N 0.829 121.069 120.300 -0.101 0.000 2.681 79 Y HA 0.239 4.788 4.550 -0.001 0.000 0.267 79 Y C -0.262 175.602 175.900 -0.060 0.000 1.166 79 Y CA -0.712 57.345 58.100 -0.071 0.000 1.209 79 Y CB 0.266 38.689 38.460 -0.063 0.000 1.161 79 Y HN 0.077 nan 8.280 nan 0.000 0.534 80 N N 0.632 119.344 118.700 0.020 0.000 2.740 80 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 80 N C -0.096 175.426 175.510 0.020 0.000 1.062 80 N CA 0.817 53.875 53.050 0.014 0.000 0.704 80 N CB -1.385 37.101 38.487 -0.003 0.000 0.968 80 N HN 0.472 nan 8.380 nan 0.000 0.547 81 L N -1.106 120.137 121.223 0.032 0.000 2.910 81 L HA 0.169 4.509 4.340 -0.001 0.000 0.252 81 L C 0.597 177.463 176.870 -0.006 0.000 1.195 81 L CA -0.057 54.772 54.840 -0.017 0.000 1.003 81 L CB 0.056 42.084 42.059 -0.053 0.000 1.328 81 L HN 0.092 nan 8.230 nan 0.000 0.540 82 Y N 0.968 121.242 120.300 -0.042 0.000 2.696 82 Y HA 0.487 5.036 4.550 -0.000 0.000 0.260 82 Y C 1.074 176.950 175.900 -0.041 0.000 1.165 82 Y CA -0.553 57.526 58.100 -0.035 0.000 1.189 82 Y CB 0.165 38.607 38.460 -0.031 0.000 1.180 82 Y HN 0.180 nan 8.280 nan 0.000 0.538 83 G N 1.443 110.323 108.800 0.132 0.000 2.828 83 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.463 83 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.463 83 G C 0.559 175.471 174.900 0.019 0.000 1.394 83 G CA -0.071 45.063 45.100 0.056 0.000 0.862 83 G HN 0.447 nan 8.290 nan 0.000 0.540 84 K N -0.440 119.956 120.400 -0.007 0.000 2.358 84 K HA 0.449 4.768 4.320 -0.001 0.000 0.200 84 K C 0.255 176.835 176.600 -0.034 0.000 1.030 84 K CA 0.919 57.193 56.287 -0.022 0.000 1.097 84 K CB 0.446 32.933 32.500 -0.022 0.000 0.862 84 K HN 0.907 nan 8.250 nan 0.000 0.534 85 D N -1.195 119.182 120.400 -0.039 0.000 2.692 85 D HA 0.043 4.682 4.640 -0.001 0.000 0.290 85 D C 0.421 176.683 176.300 -0.064 0.000 1.281 85 D CA -0.847 53.123 54.000 -0.050 0.000 0.804 85 D CB 0.221 41.000 40.800 -0.034 0.000 1.331 85 D HN -0.082 nan 8.370 nan 0.000 0.432 86 I N 0.002 120.532 120.570 -0.066 0.000 2.286 86 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 86 I C 1.736 177.821 176.117 -0.054 0.000 1.115 86 I CA 1.203 62.459 61.300 -0.073 0.000 1.392 86 I CB 0.007 37.971 38.000 -0.060 0.000 1.065 86 I HN 0.366 nan 8.210 nan 0.000 0.418 87 K N 0.345 120.723 120.400 -0.037 0.000 2.057 87 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 87 K C 1.946 178.527 176.600 -0.032 0.000 1.050 87 K CA 1.467 57.738 56.287 -0.027 0.000 0.935 87 K CB -0.077 32.414 32.500 -0.014 0.000 0.715 87 K HN 0.433 nan 8.250 nan 0.000 0.439 88 E N 0.382 120.566 120.200 -0.027 0.000 2.077 88 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 88 E C 2.041 178.629 176.600 -0.020 0.000 0.989 88 E CA 0.915 57.301 56.400 -0.022 0.000 0.800 88 E CB 0.071 29.768 29.700 -0.005 0.000 0.746 88 E HN 0.207 nan 8.360 nan 0.000 0.452 89 R N 0.367 120.855 120.500 -0.020 0.000 2.096 89 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 89 R C 2.352 178.658 176.300 0.010 0.000 1.127 89 R CA 0.994 57.100 56.100 0.010 0.000 0.968 89 R CB -0.286 29.906 30.300 -0.180 0.000 0.861 89 R HN 0.101 nan 8.270 nan 0.000 0.440 90 A N 1.523 124.321 122.820 -0.036 0.000 1.902 90 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 90 A C 2.210 179.735 177.584 -0.099 0.000 1.181 90 A CA 1.108 53.122 52.037 -0.038 0.000 0.623 90 A CB -0.509 18.472 19.000 -0.031 0.000 0.818 90 A HN 0.158 nan 8.150 nan 0.000 0.443 91 L N -0.736 120.376 121.223 -0.184 0.000 2.046 91 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 91 L C 2.526 178.953 176.870 -0.738 0.000 1.077 91 L CA 1.424 55.962 54.840 -0.505 0.000 0.747 91 L CB -0.658 41.144 42.059 -0.429 0.000 0.896 91 L HN 0.373 nan 8.230 nan 0.000 0.432 92 I N -0.138 120.256 120.570 -0.295 0.000 2.179 92 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 92 I C 2.189 178.321 176.117 0.025 0.000 1.088 92 I CA 1.245 62.490 61.300 -0.092 0.000 1.357 92 I CB -0.391 37.656 38.000 0.077 0.000 1.051 92 I HN 0.246 nan 8.210 nan 0.000 0.409 93 D N 0.441 120.887 120.400 0.078 0.000 2.117 93 D HA -0.231 4.409 4.640 -0.001 0.000 0.197 93 D C 2.098 178.466 176.300 0.114 0.000 0.987 93 D CA 1.356 55.428 54.000 0.121 0.000 0.829 93 D CB -0.239 40.638 40.800 0.128 0.000 0.961 93 D HN 0.304 nan 8.370 nan 0.000 0.460 94 M N -0.424 119.218 119.600 0.071 0.000 2.117 94 M HA -0.237 4.243 4.480 -0.001 0.000 0.262 94 M C 1.773 178.287 176.300 0.357 0.000 1.065 94 M CA 1.387 56.782 55.300 0.158 0.000 1.114 94 M CB -0.037 32.631 32.600 0.113 0.000 1.361 94 M HN -0.036 nan 8.290 nan 0.000 0.408 95 Y N 0.793 121.227 120.300 0.223 0.000 2.163 95 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 95 Y C 2.396 178.479 175.900 0.304 0.000 1.136 95 Y CA 1.387 59.706 58.100 0.365 0.000 1.147 95 Y CB -1.404 37.244 38.460 0.313 0.000 0.987 95 Y HN 0.459 nan 8.280 nan 0.000 0.509 96 I N -2.301 118.470 120.570 0.334 0.000 2.761 96 I HA -0.056 4.113 4.170 -0.001 0.000 0.261 96 I C 1.680 177.887 176.117 0.150 0.000 1.198 96 I CA 1.315 62.739 61.300 0.206 0.000 1.482 96 I CB -0.267 37.851 38.000 0.197 0.000 1.100 96 I HN -0.036 nan 8.210 nan 0.000 0.445 97 E N 2.035 122.338 120.200 0.171 0.000 2.152 97 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 97 E C 2.305 179.000 176.600 0.159 0.000 0.983 97 E CA 1.233 57.710 56.400 0.129 0.000 0.818 97 E CB -0.308 29.464 29.700 0.119 0.000 0.758 97 E HN 0.679 nan 8.360 nan 0.000 0.467 98 G N 1.480 110.438 108.800 0.264 0.000 2.421 98 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 98 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 98 G C 1.756 176.756 174.900 0.167 0.000 1.171 98 G CA 0.613 45.916 45.100 0.339 0.000 0.775 98 G HN 0.194 nan 8.290 nan 0.000 0.543 99 I N 1.391 122.078 120.570 0.196 0.000 2.226 99 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 99 I C 3.301 179.379 176.117 -0.064 0.000 1.100 99 I CA 0.938 62.247 61.300 0.015 0.000 1.374 99 I CB -0.222 37.751 38.000 -0.044 0.000 1.057 99 I HN 0.238 nan 8.210 nan 0.000 0.413 100 A N 0.621 123.423 122.820 -0.030 0.000 1.908 100 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 100 A C 1.936 179.497 177.584 -0.038 0.000 1.181 100 A CA 2.259 54.269 52.037 -0.044 0.000 0.627 100 A CB -0.653 18.332 19.000 -0.025 0.000 0.818 100 A HN 0.355 nan 8.150 nan 0.000 0.445 101 D N -0.491 119.896 120.400 -0.023 0.000 2.084 101 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 101 D C 1.847 178.088 176.300 -0.098 0.000 0.990 101 D CA 1.326 55.317 54.000 -0.016 0.000 0.826 101 D CB -0.530 40.317 40.800 0.078 0.000 0.971 101 D HN 0.321 nan 8.370 nan 0.000 0.453 102 L N 0.980 122.027 121.223 -0.293 0.000 2.017 102 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 102 L C 2.212 179.002 176.870 -0.132 0.000 1.073 102 L CA 2.126 56.765 54.840 -0.335 0.000 0.745 102 L CB -1.101 40.613 42.059 -0.575 0.000 0.894 102 L HN 0.090 nan 8.230 nan 0.000 0.432 103 G N -1.421 107.323 108.800 -0.092 0.000 2.432 103 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 103 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 103 G C 1.503 176.398 174.900 -0.009 0.000 1.135 103 G CA 0.903 45.992 45.100 -0.019 0.000 0.767 103 G HN 0.478 nan 8.290 nan 0.000 0.550 104 E N 0.169 120.358 120.200 -0.017 0.000 2.152 104 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 104 E C 2.529 179.137 176.600 0.014 0.000 0.983 104 E CA 0.695 57.096 56.400 0.003 0.000 0.818 104 E CB -0.260 29.441 29.700 0.001 0.000 0.758 104 E HN 0.481 nan 8.360 nan 0.000 0.467 105 M N -0.423 119.179 119.600 0.004 0.000 2.175 105 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 105 M C 2.012 178.323 176.300 0.017 0.000 1.063 105 M CA 1.195 56.504 55.300 0.015 0.000 1.119 105 M CB -0.148 32.458 32.600 0.010 0.000 1.377 105 M HN 0.154 nan 8.290 nan 0.000 0.415 106 I N 0.055 120.628 120.570 0.004 0.000 2.233 106 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 106 I C 2.194 178.308 176.117 -0.004 0.000 1.093 106 I CA 1.208 62.504 61.300 -0.007 0.000 1.380 106 I CB -0.193 37.798 38.000 -0.015 0.000 1.067 106 I HN 0.222 nan 8.210 nan 0.000 0.413 107 I N 0.216 120.796 120.570 0.017 0.000 2.454 107 I HA -0.265 3.904 4.170 -0.001 0.000 0.254 107 I C 2.258 178.476 176.117 0.167 0.000 1.156 107 I CA 0.993 62.336 61.300 0.072 0.000 1.433 107 I CB -0.122 37.928 38.000 0.083 0.000 1.082 107 I HN 0.270 nan 8.210 nan 0.000 0.432 108 M N -0.668 119.010 119.600 0.131 0.000 2.476 108 M HA -0.020 4.460 4.480 -0.001 0.000 0.262 108 M C 2.195 178.597 176.300 0.170 0.000 1.111 108 M CA 0.865 56.277 55.300 0.185 0.000 1.127 108 M CB -0.811 31.850 32.600 0.102 0.000 1.376 108 M HN 0.218 nan 8.290 nan 0.000 0.465 109 L N 2.259 123.530 121.223 0.081 0.000 2.013 109 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 109 L C -0.872 175.998 176.870 0.001 0.000 1.073 109 L CA 2.415 57.277 54.840 0.037 0.000 0.753 109 L CB -1.934 40.130 42.059 0.008 0.000 0.890 109 L HN 0.105 nan 8.230 nan 0.000 0.432 110 P HA -0.095 nan 4.420 nan 0.000 0.234 110 P C 0.818 177.899 177.300 -0.366 0.000 1.167 110 P CA 1.338 64.290 63.100 -0.247 0.000 0.763 110 P CB -0.163 31.301 31.700 -0.394 0.000 0.835 111 F N -2.316 117.640 119.950 0.010 0.000 2.653 111 F HA 0.147 4.673 4.527 -0.001 0.000 0.304 111 F C 1.105 176.960 175.800 0.091 0.000 1.092 111 F CA -0.391 57.628 58.000 0.033 0.000 1.279 111 F CB -0.214 38.753 39.000 -0.055 0.000 1.044 111 F HN -0.187 nan 8.300 nan 0.000 0.564 112 C N 1.314 120.719 119.300 0.175 0.000 2.443 112 C HA 0.373 4.832 4.460 -0.001 0.000 0.369 112 C C -1.715 173.333 174.990 0.097 0.000 1.241 112 C CA -1.330 57.762 59.018 0.125 0.000 2.413 112 C CB 0.369 28.156 27.740 0.079 0.000 2.451 112 C HN 0.069 nan 8.230 nan 0.000 0.595 113 P HA 0.188 nan 4.420 nan 0.000 0.271 113 P C -2.063 175.258 177.300 0.034 0.000 1.216 113 P CA -0.750 62.380 63.100 0.050 0.000 0.776 113 P CB 0.000 31.722 31.700 0.036 0.000 0.881 114 P HA -0.220 nan 4.420 nan 0.000 0.216 114 P C 1.406 178.714 177.300 0.014 0.000 1.150 114 P CA 1.288 64.397 63.100 0.016 0.000 0.843 114 P CB 0.014 31.720 31.700 0.011 0.000 0.787 115 E N 0.402 120.611 120.200 0.014 0.000 2.106 115 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 115 E C 1.196 177.804 176.600 0.013 0.000 0.984 115 E CA 1.145 57.552 56.400 0.011 0.000 0.806 115 E CB -0.167 29.538 29.700 0.010 0.000 0.750 115 E HN 0.376 nan 8.360 nan 0.000 0.458 116 E N -0.079 120.132 120.200 0.017 0.000 2.476 116 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 116 E C 1.630 178.242 176.600 0.019 0.000 1.064 116 E CA -0.127 56.284 56.400 0.019 0.000 0.866 116 E CB 0.341 30.055 29.700 0.023 0.000 0.952 116 E HN 0.142 nan 8.360 nan 0.000 0.492 117 K N 0.778 121.188 120.400 0.017 0.000 2.044 117 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 117 K C 1.406 178.013 176.600 0.011 0.000 1.049 117 K CA 0.937 57.232 56.287 0.014 0.000 0.945 117 K CB 0.142 32.649 32.500 0.011 0.000 0.724 117 K HN 0.034 nan 8.250 nan 0.000 0.440 118 D N 0.961 121.367 120.400 0.010 0.000 2.106 118 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 118 D C 1.796 178.102 176.300 0.009 0.000 0.997 118 D CA 1.680 55.685 54.000 0.009 0.000 0.834 118 D CB -0.207 40.598 40.800 0.008 0.000 0.956 118 D HN 0.213 nan 8.370 nan 0.000 0.448 119 A N 0.567 123.394 122.820 0.010 0.000 1.929 119 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 119 A C 2.088 179.679 177.584 0.012 0.000 1.176 119 A CA 1.776 53.819 52.037 0.010 0.000 0.628 119 A CB -0.419 18.587 19.000 0.010 0.000 0.816 119 A HN 0.193 nan 8.150 nan 0.000 0.444 120 K N -0.670 119.739 120.400 0.015 0.000 2.057 120 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 120 K C 1.870 178.478 176.600 0.014 0.000 1.049 120 K CA 1.499 57.796 56.287 0.017 0.000 0.931 120 K CB -0.277 32.236 32.500 0.021 0.000 0.714 120 K HN 0.321 nan 8.250 nan 0.000 0.440 121 L N 1.032 122.262 121.223 0.012 0.000 2.027 121 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 121 L C 2.208 179.082 176.870 0.006 0.000 1.074 121 L CA 2.172 57.017 54.840 0.008 0.000 0.745 121 L CB -1.042 41.021 42.059 0.007 0.000 0.898 121 L HN 0.233 nan 8.230 nan 0.000 0.433 122 A N -0.689 122.135 122.820 0.007 0.000 1.940 122 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 122 A C 2.260 179.848 177.584 0.006 0.000 1.176 122 A CA 2.068 54.109 52.037 0.006 0.000 0.631 122 A CB -0.978 18.026 19.000 0.007 0.000 0.814 122 A HN 0.503 nan 8.150 nan 0.000 0.446 123 L N -0.113 121.116 121.223 0.010 0.000 2.072 123 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 123 L C 2.248 179.129 176.870 0.018 0.000 1.079 123 L CA 1.524 56.372 54.840 0.014 0.000 0.752 123 L CB -0.428 41.642 42.059 0.018 0.000 0.906 123 L HN 0.443 nan 8.230 nan 0.000 0.436 124 I N -0.504 120.076 120.570 0.016 0.000 2.151 124 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 124 I C 2.441 178.552 176.117 -0.009 0.000 1.080 124 I CA 1.602 62.909 61.300 0.013 0.000 1.339 124 I CB -0.479 37.521 38.000 0.001 0.000 1.039 124 I HN 0.259 nan 8.210 nan 0.000 0.409 125 K N 0.170 120.560 120.400 -0.017 0.000 2.057 125 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 125 K C 2.179 178.761 176.600 -0.030 0.000 1.049 125 K CA 1.127 57.393 56.287 -0.034 0.000 0.931 125 K CB -0.182 32.309 32.500 -0.014 0.000 0.714 125 K HN 0.223 nan 8.250 nan 0.000 0.440 126 E N 1.524 121.719 120.200 -0.009 0.000 2.085 126 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 126 E C 1.737 178.331 176.600 -0.011 0.000 0.994 126 E CA 1.519 57.916 56.400 -0.005 0.000 0.801 126 E CB 0.147 29.847 29.700 -0.000 0.000 0.743 126 E HN 0.220 nan 8.360 nan 0.000 0.453 127 K N -0.039 120.364 120.400 0.006 0.000 2.057 127 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 127 K C 2.381 179.009 176.600 0.047 0.000 1.050 127 K CA 0.952 57.258 56.287 0.032 0.000 0.935 127 K CB -0.122 32.470 32.500 0.153 0.000 0.715 127 K HN 0.106 nan 8.250 nan 0.000 0.439 128 I N 1.284 121.838 120.570 -0.027 0.000 2.151 128 I HA -0.351 3.819 4.170 -0.001 0.000 0.243 128 I C 2.464 178.390 176.117 -0.318 0.000 1.080 128 I CA 1.410 62.529 61.300 -0.302 0.000 1.339 128 I CB -0.135 37.538 38.000 -0.546 0.000 1.039 128 I HN 0.111 nan 8.210 nan 0.000 0.409 129 K N 0.835 121.165 120.400 -0.118 0.000 2.103 129 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 129 K C 1.415 178.107 176.600 0.154 0.000 1.052 129 K CA 1.752 58.094 56.287 0.092 0.000 0.945 129 K CB 0.059 32.620 32.500 0.102 0.000 0.722 129 K HN 0.363 nan 8.250 nan 0.000 0.443 130 N N -1.302 117.420 118.700 0.037 0.000 2.273 130 N HA 0.104 4.843 4.740 -0.001 0.000 0.192 130 N C 1.323 176.792 175.510 -0.068 0.000 1.132 130 N CA -0.147 52.913 53.050 0.018 0.000 0.887 130 N CB 0.583 39.069 38.487 -0.002 0.000 1.048 130 N HN 0.019 nan 8.380 nan 0.000 0.490 131 R N -0.602 119.801 120.500 -0.161 0.000 2.107 131 R HA 0.174 4.513 4.340 -0.001 0.000 0.195 131 R C 1.054 177.098 176.300 -0.428 0.000 1.214 131 R CA 0.425 56.303 56.100 -0.369 0.000 1.129 131 R CB -0.119 29.819 30.300 -0.604 0.000 1.045 131 R HN 0.036 nan 8.270 nan 0.000 0.489 132 Y N -0.269 119.956 120.300 -0.126 0.000 2.201 132 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 132 Y C 2.055 177.919 175.900 -0.061 0.000 1.119 132 Y CA 0.957 58.973 58.100 -0.139 0.000 1.127 132 Y CB -0.406 38.082 38.460 0.047 0.000 1.019 132 Y HN 0.028 nan 8.280 nan 0.000 0.514 133 F N 0.102 119.946 119.950 -0.177 0.000 2.134 133 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 133 F C -0.524 174.901 175.800 -0.625 0.000 1.097 133 F CA 0.519 58.167 58.000 -0.585 0.000 1.264 133 F CB -2.343 35.897 39.000 -1.266 0.000 1.001 133 F HN 0.055 nan 8.300 nan 0.000 0.479 134 P HA -0.133 nan 4.420 nan 0.000 0.218 134 P C 1.582 178.837 177.300 -0.075 0.000 1.148 134 P CA 2.120 65.268 63.100 0.080 0.000 0.822 134 P CB -0.193 31.586 31.700 0.133 0.000 0.784 135 A N -1.159 121.517 122.820 -0.240 0.000 1.877 135 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 135 A C 1.877 179.216 177.584 -0.408 0.000 1.186 135 A CA 1.565 53.359 52.037 -0.404 0.000 0.620 135 A CB -1.704 16.892 19.000 -0.673 0.000 0.822 135 A HN 0.071 nan 8.150 nan 0.000 0.443 136 F N -0.347 119.523 119.950 -0.133 0.000 2.234 136 F HA 0.022 4.548 4.527 -0.001 0.000 0.296 136 F C 2.270 177.959 175.800 -0.185 0.000 1.089 136 F CA 1.249 59.125 58.000 -0.206 0.000 1.343 136 F CB -0.791 38.091 39.000 -0.197 0.000 1.040 136 F HN 0.288 nan 8.300 nan 0.000 0.498 137 E N 1.043 121.253 120.200 0.016 0.000 2.085 137 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 137 E C 2.198 178.794 176.600 -0.006 0.000 0.994 137 E CA 1.544 57.967 56.400 0.040 0.000 0.801 137 E CB -0.234 29.588 29.700 0.203 0.000 0.743 137 E HN 0.276 nan 8.360 nan 0.000 0.453 138 K N -0.299 120.084 120.400 -0.029 0.000 2.097 138 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 138 K C 1.924 178.454 176.600 -0.118 0.000 1.050 138 K CA 1.280 57.531 56.287 -0.060 0.000 0.938 138 K CB 0.005 32.470 32.500 -0.058 0.000 0.718 138 K HN 0.081 nan 8.250 nan 0.000 0.442 139 V N 1.943 121.768 119.914 -0.149 0.000 2.261 139 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 139 V C 2.384 178.238 176.094 -0.400 0.000 1.047 139 V CA 1.703 63.876 62.300 -0.211 0.000 1.015 139 V CB -0.391 31.292 31.823 -0.232 0.000 0.642 139 V HN 0.320 nan 8.190 nan 0.000 0.446 140 L N -0.341 120.730 121.223 -0.254 0.000 2.046 140 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 140 L C 2.594 179.315 176.870 -0.249 0.000 1.077 140 L CA 1.868 56.564 54.840 -0.239 0.000 0.747 140 L CB -0.623 41.403 42.059 -0.055 0.000 0.896 140 L HN 0.300 nan 8.230 nan 0.000 0.432 141 K N 0.179 120.487 120.400 -0.153 0.000 2.147 141 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 141 K C 2.348 178.881 176.600 -0.112 0.000 1.049 141 K CA 1.580 57.811 56.287 -0.093 0.000 0.936 141 K CB 0.024 32.495 32.500 -0.048 0.000 0.722 141 K HN 0.383 nan 8.250 nan 0.000 0.446 142 S N 0.245 115.832 115.700 -0.189 0.000 2.383 142 S HA -0.170 4.299 4.470 -0.001 0.000 0.227 142 S C 1.755 176.326 174.600 -0.050 0.000 1.026 142 S CA 1.352 59.483 58.200 -0.116 0.000 0.981 142 S CB -0.550 62.587 63.200 -0.104 0.000 0.818 142 S HN 0.659 nan 8.310 nan 0.000 0.472 143 H N -1.027 118.068 119.070 0.042 0.000 2.648 143 H HA 0.563 5.118 4.556 -0.001 0.000 0.265 143 H C 1.630 176.977 175.328 0.031 0.000 0.961 143 H CA -0.171 55.903 56.048 0.043 0.000 1.185 143 H CB -0.688 29.110 29.762 0.061 0.000 1.449 143 H HN 0.471 nan 8.280 nan 0.000 0.523 144 G N 0.269 109.175 108.800 0.177 0.000 2.196 144 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.268 144 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.268 144 G C 0.213 175.220 174.900 0.178 0.000 0.975 144 G CA 0.635 45.817 45.100 0.136 0.000 0.648 144 G HN 0.597 nan 8.290 nan 0.000 0.538 145 Q N -0.504 119.513 119.800 0.362 0.000 2.318 145 Q HA 0.426 4.765 4.340 -0.001 0.000 0.222 145 Q C 0.670 176.705 176.000 0.058 0.000 1.003 145 Q CA -0.376 55.501 55.803 0.124 0.000 0.936 145 Q CB 0.517 29.194 28.738 -0.102 0.000 1.204 145 Q HN 0.123 nan 8.270 nan 0.000 0.524 146 D N -0.713 119.627 120.400 -0.100 0.000 2.277 146 D HA 0.000 4.640 4.640 -0.001 0.000 0.208 146 D C -0.445 175.509 176.300 -0.577 0.000 0.962 146 D CA 1.139 54.917 54.000 -0.370 0.000 0.865 146 D CB 0.284 40.721 40.800 -0.606 0.000 0.939 146 D HN 0.288 nan 8.370 nan 0.000 0.510 147 Y N -0.799 119.518 120.300 0.030 0.000 2.562 147 Y HA 0.331 4.881 4.550 -0.001 0.000 0.343 147 Y C 1.237 177.190 175.900 0.087 0.000 1.025 147 Y CA -0.871 57.249 58.100 0.032 0.000 1.082 147 Y CB 1.287 39.745 38.460 -0.002 0.000 1.264 147 Y HN -0.368 nan 8.280 nan 0.000 0.478 148 L N 0.580 121.976 121.223 0.289 0.000 2.093 148 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 148 L C -0.309 176.822 176.870 0.436 0.000 1.085 148 L CA 1.017 56.071 54.840 0.357 0.000 0.755 148 L CB -0.080 42.169 42.059 0.316 0.000 0.904 148 L HN 0.320 nan 8.230 nan 0.000 0.435 149 V N -1.176 118.891 119.914 0.255 0.000 2.733 149 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 149 V C 0.546 176.669 176.094 0.049 0.000 1.084 149 V CA -0.254 62.144 62.300 0.163 0.000 0.905 149 V CB 1.376 33.282 31.823 0.138 0.000 1.010 149 V HN 0.312 nan 8.190 nan 0.000 0.424 150 G N 4.341 113.140 108.800 -0.002 0.000 2.155 150 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 150 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 150 G C 0.622 175.505 174.900 -0.029 0.000 0.983 150 G CA 0.841 45.929 45.100 -0.019 0.000 0.676 150 G HN 1.514 nan 8.290 nan 0.000 0.528 151 N N -1.342 117.336 118.700 -0.036 0.000 2.693 151 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 151 N C 0.348 175.909 175.510 0.085 0.000 1.119 151 N CA 2.534 55.613 53.050 0.048 0.000 0.717 151 N CB -0.884 37.608 38.487 0.007 0.000 1.071 151 N HN 1.366 nan 8.380 nan 0.000 0.555 152 K N -1.871 118.491 120.400 -0.065 0.000 2.512 152 K HA 0.570 4.889 4.320 -0.001 0.000 0.263 152 K C -0.578 175.637 176.600 -0.642 0.000 0.966 152 K CA -1.226 54.812 56.287 -0.416 0.000 0.851 152 K CB 0.920 33.273 32.500 -0.245 0.000 1.395 152 K HN -0.040 nan 8.250 nan 0.000 0.440 153 L N 2.241 122.810 121.223 -1.090 0.000 2.640 153 L HA 0.112 4.451 4.340 -0.001 0.000 0.280 153 L C -0.467 176.250 176.870 -0.255 0.000 1.229 153 L CA 1.426 55.878 54.840 -0.647 0.000 0.919 153 L CB 0.024 41.807 42.059 -0.461 0.000 1.168 153 L HN 0.877 nan 8.230 nan 0.000 0.496 154 S N 4.373 119.998 115.700 -0.126 0.000 2.667 154 S HA 0.572 5.042 4.470 -0.001 0.000 0.292 154 S C 0.884 175.398 174.600 -0.143 0.000 1.126 154 S CA -0.367 57.775 58.200 -0.098 0.000 0.881 154 S CB 1.344 64.518 63.200 -0.042 0.000 1.132 154 S HN 0.807 nan 8.310 nan 0.000 0.492 155 R N 0.465 120.829 120.500 -0.227 0.000 2.170 155 R HA -0.063 4.276 4.340 -0.001 0.000 0.242 155 R C 1.952 177.937 176.300 -0.525 0.000 1.145 155 R CA 1.614 57.434 56.100 -0.467 0.000 0.984 155 R CB -1.219 28.778 30.300 -0.506 0.000 0.869 155 R HN 0.658 nan 8.270 nan 0.000 0.455 156 A N 1.913 124.606 122.820 -0.211 0.000 1.933 156 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 156 A C 1.620 179.146 177.584 -0.096 0.000 1.175 156 A CA 1.776 53.773 52.037 -0.066 0.000 0.628 156 A CB -0.368 18.702 19.000 0.115 0.000 0.814 156 A HN 0.393 nan 8.150 nan 0.000 0.444 157 D N -0.070 120.292 120.400 -0.063 0.000 2.149 157 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 157 D C 1.929 178.188 176.300 -0.068 0.000 0.972 157 D CA 0.947 54.933 54.000 -0.023 0.000 0.835 157 D CB -0.190 40.673 40.800 0.104 0.000 0.966 157 D HN 0.355 nan 8.370 nan 0.000 0.476 158 I N 1.217 121.713 120.570 -0.123 0.000 2.233 158 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 158 I C 2.264 178.298 176.117 -0.138 0.000 1.093 158 I CA 1.162 62.415 61.300 -0.077 0.000 1.380 158 I CB -1.211 36.734 38.000 -0.092 0.000 1.067 158 I HN 0.071 nan 8.210 nan 0.000 0.413 159 H N 0.411 119.389 119.070 -0.153 0.000 2.387 159 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 159 H C 2.077 177.218 175.328 -0.311 0.000 1.090 159 H CA 1.068 56.975 56.048 -0.234 0.000 1.332 159 H CB -0.544 29.120 29.762 -0.165 0.000 1.386 159 H HN 0.174 nan 8.280 nan 0.000 0.516 160 L N 0.385 121.491 121.223 -0.195 0.000 1.988 160 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 160 L C 2.423 179.120 176.870 -0.288 0.000 1.071 160 L CA 1.195 55.846 54.840 -0.316 0.000 0.744 160 L CB -0.920 40.899 42.059 -0.401 0.000 0.893 160 L HN -0.002 nan 8.230 nan 0.000 0.433 161 V N 0.187 119.966 119.914 -0.225 0.000 2.332 161 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 161 V C 2.617 178.532 176.094 -0.298 0.000 1.055 161 V CA 2.006 64.212 62.300 -0.157 0.000 1.038 161 V CB -0.741 31.105 31.823 0.038 0.000 0.651 161 V HN 0.650 nan 8.190 nan 0.000 0.450 162 E N -0.022 119.739 120.200 -0.732 0.000 2.065 162 E HA -0.319 4.030 4.350 -0.001 0.000 0.201 162 E C 2.214 178.242 176.600 -0.953 0.000 1.016 162 E CA 2.151 57.726 56.400 -1.375 0.000 0.818 162 E CB -0.257 28.459 29.700 -1.639 0.000 0.749 162 E HN 0.437 nan 8.360 nan 0.000 0.453 163 L N 1.037 121.900 121.223 -0.602 0.000 2.042 163 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 163 L C 2.282 179.034 176.870 -0.196 0.000 1.076 163 L CA 1.563 56.190 54.840 -0.355 0.000 0.749 163 L CB -0.431 41.534 42.059 -0.156 0.000 0.893 163 L HN 0.266 nan 8.230 nan 0.000 0.432 164 L N -1.896 119.216 121.223 -0.185 0.000 2.081 164 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 164 L C 2.452 179.239 176.870 -0.138 0.000 1.080 164 L CA 1.542 56.309 54.840 -0.123 0.000 0.754 164 L CB -0.938 40.973 42.059 -0.246 0.000 0.893 164 L HN 0.269 nan 8.230 nan 0.000 0.433 165 Y N -1.352 118.847 120.300 -0.168 0.000 2.224 165 Y HA -0.249 4.301 4.550 -0.001 0.000 0.289 165 Y C 2.486 178.427 175.900 0.068 0.000 1.146 165 Y CA 1.411 59.478 58.100 -0.055 0.000 1.182 165 Y CB -0.419 38.026 38.460 -0.025 0.000 0.983 165 Y HN 0.068 nan 8.280 nan 0.000 0.524 166 Y N -1.640 118.747 120.300 0.146 0.000 2.263 166 Y HA -0.147 4.402 4.550 -0.001 0.000 0.292 166 Y C 2.486 178.427 175.900 0.069 0.000 1.130 166 Y CA 0.235 58.389 58.100 0.089 0.000 1.179 166 Y CB -1.325 37.158 38.460 0.038 0.000 0.998 166 Y HN -0.109 nan 8.280 nan 0.000 0.532 167 V N 0.292 120.331 119.914 0.209 0.000 2.343 167 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 167 V C 2.366 178.541 176.094 0.135 0.000 1.051 167 V CA 2.083 64.474 62.300 0.153 0.000 1.036 167 V CB -0.543 31.409 31.823 0.215 0.000 0.654 167 V HN 0.391 nan 8.190 nan 0.000 0.451 168 E N 0.309 120.582 120.200 0.121 0.000 2.058 168 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 168 E C 2.179 178.845 176.600 0.109 0.000 0.997 168 E CA 1.823 58.279 56.400 0.093 0.000 0.801 168 E CB -0.086 29.638 29.700 0.041 0.000 0.746 168 E HN 0.727 nan 8.360 nan 0.000 0.450 169 E N 0.433 120.722 120.200 0.147 0.000 2.085 169 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 169 E C 2.285 178.939 176.600 0.089 0.000 0.994 169 E CA 1.034 57.511 56.400 0.129 0.000 0.801 169 E CB -0.125 29.672 29.700 0.162 0.000 0.743 169 E HN 0.282 nan 8.360 nan 0.000 0.453 170 L N 0.484 121.760 121.223 0.089 0.000 2.005 170 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 170 L C 0.381 177.279 176.870 0.047 0.000 1.072 170 L CA 1.134 56.007 54.840 0.056 0.000 0.744 170 L CB 0.565 42.654 42.059 0.049 0.000 0.895 170 L HN 0.014 nan 8.230 nan 0.000 0.433 171 D N -2.134 118.300 120.400 0.056 0.000 2.688 171 D HA 0.067 4.706 4.640 -0.001 0.000 0.210 171 D C 0.451 176.794 176.300 0.072 0.000 1.333 171 D CA 0.439 54.471 54.000 0.054 0.000 0.920 171 D CB 1.420 42.245 40.800 0.041 0.000 1.554 171 D HN 0.129 nan 8.370 nan 0.000 0.579 172 S N 1.563 117.304 115.700 0.068 0.000 2.515 172 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 172 S C 1.671 176.321 174.600 0.084 0.000 0.987 172 S CA 1.187 59.430 58.200 0.073 0.000 0.936 172 S CB -0.205 63.028 63.200 0.056 0.000 0.766 172 S HN 0.394 nan 8.310 nan 0.000 0.528 173 S N 1.651 117.399 115.700 0.080 0.000 2.496 173 S HA 0.191 4.660 4.470 -0.001 0.000 0.224 173 S C 1.733 176.414 174.600 0.136 0.000 0.996 173 S CA 0.121 58.372 58.200 0.085 0.000 0.927 173 S CB -0.783 62.452 63.200 0.059 0.000 0.774 173 S HN 0.513 nan 8.310 nan 0.000 0.524 174 L N 0.617 121.937 121.223 0.161 0.000 2.127 174 L HA 0.032 4.372 4.340 -0.001 0.000 0.211 174 L C 2.467 179.635 176.870 0.498 0.000 1.089 174 L CA 1.417 56.397 54.840 0.233 0.000 0.757 174 L CB -0.406 41.713 42.059 0.101 0.000 0.899 174 L HN 0.384 nan 8.230 nan 0.000 0.434 175 I N -0.539 120.317 120.570 0.476 0.000 3.428 175 I HA -0.167 4.002 4.170 -0.001 0.000 0.286 175 I C 2.395 178.718 176.117 0.343 0.000 1.287 175 I CA 0.506 62.109 61.300 0.505 0.000 1.396 175 I CB 0.122 38.249 38.000 0.210 0.000 1.062 175 I HN 0.288 nan 8.210 nan 0.000 0.471 176 S N -0.565 115.258 115.700 0.206 0.000 2.400 176 S HA -0.158 4.311 4.470 -0.001 0.000 0.232 176 S C 1.757 176.342 174.600 -0.024 0.000 1.025 176 S CA 1.548 59.791 58.200 0.071 0.000 0.993 176 S CB -0.482 62.743 63.200 0.043 0.000 0.808 176 S HN 0.407 nan 8.310 nan 0.000 0.478 177 S N 0.619 116.229 115.700 -0.151 0.000 2.605 177 S HA 0.379 4.849 4.470 -0.001 0.000 0.217 177 S C -0.571 173.671 174.600 -0.597 0.000 0.958 177 S CA -0.277 57.663 58.200 -0.433 0.000 0.919 177 S CB -0.259 62.559 63.200 -0.637 0.000 0.780 177 S HN 0.530 nan 8.310 nan 0.000 0.507 178 F N 1.980 121.936 119.950 0.010 0.000 2.453 178 F HA 0.361 4.887 4.527 -0.001 0.000 0.358 178 F C -1.854 173.908 175.800 -0.064 0.000 1.129 178 F CA -2.406 55.576 58.000 -0.029 0.000 1.200 178 F CB 1.180 40.146 39.000 -0.058 0.000 1.431 178 F HN -0.046 nan 8.300 nan 0.000 0.503 179 P HA -0.143 nan 4.420 nan 0.000 0.218 179 P C 1.636 178.939 177.300 0.005 0.000 1.149 179 P CA 1.376 64.483 63.100 0.013 0.000 0.817 179 P CB 0.555 32.250 31.700 -0.008 0.000 0.785 180 L N -1.164 120.069 121.223 0.016 0.000 2.072 180 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 180 L C 2.834 179.677 176.870 -0.046 0.000 1.079 180 L CA 1.031 55.863 54.840 -0.013 0.000 0.752 180 L CB -1.061 40.994 42.059 -0.006 0.000 0.906 180 L HN -0.117 nan 8.230 nan 0.000 0.436 181 L N -0.041 121.147 121.223 -0.059 0.000 2.012 181 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 181 L C 2.682 179.468 176.870 -0.139 0.000 1.073 181 L CA 1.566 56.310 54.840 -0.159 0.000 0.748 181 L CB -0.521 41.351 42.059 -0.312 0.000 0.891 181 L HN 0.241 nan 8.230 nan 0.000 0.431 182 K N 0.089 120.439 120.400 -0.083 0.000 2.009 182 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 182 K C 2.265 178.827 176.600 -0.064 0.000 1.049 182 K CA 1.506 57.751 56.287 -0.070 0.000 0.929 182 K CB -0.423 32.058 32.500 -0.032 0.000 0.714 182 K HN 0.281 nan 8.250 nan 0.000 0.440 183 A N 1.372 124.161 122.820 -0.051 0.000 1.917 183 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 183 A C 2.163 179.709 177.584 -0.062 0.000 1.182 183 A CA 1.578 53.586 52.037 -0.050 0.000 0.633 183 A CB -0.632 18.339 19.000 -0.047 0.000 0.819 183 A HN 0.278 nan 8.150 nan 0.000 0.448 184 L N -0.372 120.804 121.223 -0.079 0.000 2.072 184 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 184 L C 2.322 179.159 176.870 -0.056 0.000 1.079 184 L CA 2.500 57.290 54.840 -0.084 0.000 0.752 184 L CB -0.463 41.538 42.059 -0.097 0.000 0.906 184 L HN 0.450 nan 8.230 nan 0.000 0.436 185 K N -1.207 119.145 120.400 -0.080 0.000 2.044 185 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 185 K C 1.845 178.449 176.600 0.008 0.000 1.049 185 K CA 2.210 58.456 56.287 -0.067 0.000 0.927 185 K CB -0.253 32.146 32.500 -0.168 0.000 0.713 185 K HN 0.420 nan 8.250 nan 0.000 0.443 186 T N 0.598 115.146 114.554 -0.010 0.000 2.746 186 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 186 T C 1.869 176.591 174.700 0.037 0.000 1.039 186 T CA 1.172 63.285 62.100 0.022 0.000 1.142 186 T CB -0.137 68.733 68.868 0.003 0.000 0.866 186 T HN 0.304 nan 8.240 nan 0.000 0.444 187 R N 0.286 120.792 120.500 0.010 0.000 2.066 187 R HA 0.023 4.363 4.340 -0.001 0.000 0.232 187 R C 2.412 178.749 176.300 0.062 0.000 1.131 187 R CA 1.050 57.156 56.100 0.010 0.000 0.955 187 R CB -0.344 29.920 30.300 -0.060 0.000 0.851 187 R HN 0.307 nan 8.270 nan 0.000 0.432 188 I N 0.685 121.306 120.570 0.084 0.000 2.315 188 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 188 I C 2.048 178.260 176.117 0.159 0.000 1.117 188 I CA 1.326 62.710 61.300 0.140 0.000 1.404 188 I CB -1.032 37.059 38.000 0.153 0.000 1.071 188 I HN 0.053 nan 8.210 nan 0.000 0.419 189 S N 1.401 117.210 115.700 0.182 0.000 2.442 189 S HA -0.111 4.359 4.470 -0.001 0.000 0.236 189 S C 1.584 176.255 174.600 0.119 0.000 1.007 189 S CA 0.912 59.234 58.200 0.204 0.000 0.965 189 S CB -0.251 63.119 63.200 0.284 0.000 0.773 189 S HN 0.471 nan 8.310 nan 0.000 0.504 190 N N 1.004 119.759 118.700 0.091 0.000 2.463 190 N HA 0.160 4.900 4.740 -0.001 0.000 0.181 190 N C 0.095 175.637 175.510 0.054 0.000 1.078 190 N CA 0.109 53.196 53.050 0.062 0.000 0.902 190 N CB -0.284 38.233 38.487 0.049 0.000 0.970 190 N HN 0.385 nan 8.380 nan 0.000 0.451 191 L N 2.056 123.318 121.223 0.066 0.000 2.540 191 L HA -0.001 4.339 4.340 -0.001 0.000 0.276 191 L C -0.959 175.927 176.870 0.027 0.000 1.212 191 L CA -1.000 53.871 54.840 0.051 0.000 0.893 191 L CB 0.212 42.308 42.059 0.061 0.000 1.138 191 L HN -0.093 nan 8.230 nan 0.000 0.491 192 P HA -0.213 nan 4.420 nan 0.000 0.216 192 P C 1.570 178.864 177.300 -0.011 0.000 1.154 192 P CA 1.813 64.913 63.100 0.001 0.000 0.865 192 P CB -0.033 31.665 31.700 -0.004 0.000 0.789 193 T N -3.386 111.156 114.554 -0.020 0.000 2.777 193 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 193 T C 1.848 176.525 174.700 -0.039 0.000 1.040 193 T CA 1.284 63.360 62.100 -0.039 0.000 1.141 193 T CB -1.439 67.389 68.868 -0.066 0.000 0.868 193 T HN -0.104 nan 8.240 nan 0.000 0.444 194 V N 1.722 121.619 119.914 -0.030 0.000 2.548 194 V HA -0.029 4.090 4.120 -0.001 0.000 0.249 194 V C 2.796 178.872 176.094 -0.031 0.000 1.055 194 V CA 1.512 63.785 62.300 -0.045 0.000 1.065 194 V CB -0.650 31.188 31.823 0.025 0.000 0.681 194 V HN 0.509 nan 8.190 nan 0.000 0.462 195 K N 0.713 121.110 120.400 -0.004 0.000 2.032 195 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 195 K C 2.304 178.884 176.600 -0.034 0.000 1.048 195 K CA 2.018 58.300 56.287 -0.008 0.000 0.927 195 K CB -0.159 32.344 32.500 0.006 0.000 0.712 195 K HN 0.383 nan 8.250 nan 0.000 0.441 196 K N -0.146 120.239 120.400 -0.025 0.000 2.009 196 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 196 K C 2.091 178.662 176.600 -0.047 0.000 1.049 196 K CA 1.685 57.952 56.287 -0.033 0.000 0.929 196 K CB -0.352 32.134 32.500 -0.023 0.000 0.714 196 K HN 0.111 nan 8.250 nan 0.000 0.440 197 F N 1.701 121.522 119.950 -0.214 0.000 2.154 197 F HA -0.177 4.349 4.527 -0.001 0.000 0.301 197 F C 1.690 177.292 175.800 -0.331 0.000 1.087 197 F CA 1.413 59.233 58.000 -0.301 0.000 1.274 197 F CB -0.096 38.632 39.000 -0.453 0.000 1.009 197 F HN 0.025 nan 8.300 nan 0.000 0.485 198 L N -0.604 120.443 121.223 -0.292 0.000 2.313 198 L HA -0.075 4.265 4.340 -0.001 0.000 0.214 198 L C 1.175 177.902 176.870 -0.239 0.000 1.119 198 L CA 0.302 54.939 54.840 -0.339 0.000 0.809 198 L CB -0.534 41.382 42.059 -0.238 0.000 0.933 198 L HN 0.119 nan 8.230 nan 0.000 0.449 199 Q N 0.123 119.817 119.800 -0.175 0.000 2.443 199 Q HA 0.159 4.499 4.340 -0.001 0.000 0.232 199 Q C -2.046 173.866 176.000 -0.148 0.000 1.026 199 Q CA -1.850 53.878 55.803 -0.126 0.000 0.924 199 Q CB -0.015 28.672 28.738 -0.084 0.000 1.256 199 Q HN -0.038 nan 8.270 nan 0.000 0.519 200 P HA -0.002 nan 4.420 nan 0.000 0.268 200 P C 0.228 177.464 177.300 -0.106 0.000 1.208 200 P CA 0.692 63.730 63.100 -0.102 0.000 0.777 200 P CB 0.355 32.014 31.700 -0.067 0.000 0.875 201 G N 0.189 108.927 108.800 -0.104 0.000 2.176 201 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 201 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 201 G C 0.394 175.232 174.900 -0.104 0.000 0.979 201 G CA 0.321 45.369 45.100 -0.086 0.000 0.641 201 G HN 0.868 nan 8.290 nan 0.000 0.530 202 S N -0.036 115.566 115.700 -0.163 0.000 2.655 202 S HA 0.655 5.125 4.470 -0.001 0.000 0.265 202 S C -0.936 173.574 174.600 -0.150 0.000 1.240 202 S CA -0.415 57.672 58.200 -0.188 0.000 0.986 202 S CB 1.690 64.676 63.200 -0.357 0.000 0.985 202 S HN -0.007 nan 8.310 nan 0.000 0.562 203 P HA 0.127 nan 4.420 nan 0.000 0.242 203 P C 0.184 177.530 177.300 0.077 0.000 1.197 203 P CA 0.038 63.212 63.100 0.122 0.000 0.765 203 P CB -0.066 31.828 31.700 0.324 0.000 0.936 204 R N 1.561 121.825 120.500 -0.392 0.000 2.538 204 R HA 0.047 4.386 4.340 -0.001 0.000 0.282 204 R C 0.121 176.341 176.300 -0.133 0.000 1.009 204 R CA 0.392 56.186 56.100 -0.511 0.000 1.063 204 R CB 0.260 29.926 30.300 -1.057 0.000 0.945 204 R HN -0.127 nan 8.270 nan 0.000 0.414 205 K N 5.571 125.989 120.400 0.030 0.000 2.123 205 K HA 0.419 4.738 4.320 -0.001 0.000 0.259 205 K C -2.241 174.358 176.600 -0.003 0.000 0.960 205 K CA -2.007 54.293 56.287 0.022 0.000 0.872 205 K CB 1.538 34.084 32.500 0.077 0.000 1.079 205 K HN 0.537 nan 8.250 nan 0.000 0.440 206 P HA 0.305 nan 4.420 nan 0.000 0.277 206 P C -2.589 174.661 177.300 -0.083 0.000 1.271 206 P CA -1.602 61.465 63.100 -0.056 0.000 0.795 206 P CB -0.494 31.160 31.700 -0.078 0.000 1.101 207 P HA 0.172 nan 4.420 nan 0.000 0.269 207 P C -2.138 175.079 177.300 -0.139 0.000 1.215 207 P CA -0.918 62.128 63.100 -0.089 0.000 0.780 207 P CB -1.316 30.358 31.700 -0.042 0.000 0.898 208 P HA 0.154 nan 4.420 nan 0.000 0.275 208 P C -0.918 176.353 177.300 -0.048 0.000 1.227 208 P CA 0.111 63.138 63.100 -0.121 0.000 0.781 208 P CB 0.614 32.310 31.700 -0.006 0.000 0.906 209 D N 0.674 121.078 120.400 0.005 0.000 2.553 209 D HA 0.168 4.808 4.640 -0.001 0.000 0.249 209 D C 0.914 177.226 176.300 0.021 0.000 1.062 209 D CA -0.696 53.305 54.000 0.001 0.000 1.085 209 D CB 0.429 41.228 40.800 -0.003 0.000 1.350 209 D HN 0.098 nan 8.370 nan 0.000 0.575 210 E N 0.007 120.208 120.200 0.000 0.000 2.130 210 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 210 E C 1.989 178.597 176.600 0.013 0.000 0.998 210 E CA 0.885 57.284 56.400 -0.002 0.000 0.806 210 E CB -0.250 29.450 29.700 0.001 0.000 0.738 210 E HN 0.535 nan 8.360 nan 0.000 0.459 211 I N 0.109 120.696 120.570 0.029 0.000 2.286 211 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 211 I C 2.438 178.583 176.117 0.047 0.000 1.115 211 I CA 1.067 62.387 61.300 0.033 0.000 1.392 211 I CB -0.283 37.737 38.000 0.034 0.000 1.065 211 I HN 0.061 nan 8.210 nan 0.000 0.418 212 Y N 1.056 121.320 120.300 -0.059 0.000 2.184 212 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 212 Y C 2.408 178.251 175.900 -0.095 0.000 1.129 212 Y CA 1.357 59.413 58.100 -0.073 0.000 1.144 212 Y CB -0.369 38.046 38.460 -0.075 0.000 0.995 212 Y HN -0.165 nan 8.280 nan 0.000 0.513 213 V N 2.150 121.965 119.914 -0.166 0.000 2.255 213 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 213 V C 2.530 178.550 176.094 -0.124 0.000 1.051 213 V CA 2.560 64.686 62.300 -0.290 0.000 1.018 213 V CB -0.756 30.894 31.823 -0.288 0.000 0.641 213 V HN 0.531 nan 8.190 nan 0.000 0.445 214 R N -0.564 119.947 120.500 0.019 0.000 2.276 214 R HA -0.067 4.273 4.340 -0.001 0.000 0.203 214 R C 1.831 178.142 176.300 0.019 0.000 1.017 214 R CA 1.437 57.621 56.100 0.139 0.000 1.010 214 R CB -0.646 29.724 30.300 0.117 0.000 0.900 214 R HN 0.418 nan 8.270 nan 0.000 0.469 215 T N 0.876 115.365 114.554 -0.109 0.000 2.812 215 T HA -0.015 4.335 4.350 -0.001 0.000 0.264 215 T C 1.863 176.389 174.700 -0.291 0.000 1.042 215 T CA 1.356 63.353 62.100 -0.172 0.000 1.140 215 T CB 0.029 68.788 68.868 -0.182 0.000 0.870 215 T HN 0.064 nan 8.240 nan 0.000 0.445 216 V N 0.143 119.784 119.914 -0.455 0.000 2.307 216 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 216 V C 1.973 177.927 176.094 -0.234 0.000 1.045 216 V CA 1.447 63.400 62.300 -0.579 0.000 1.024 216 V CB -0.856 30.573 31.823 -0.656 0.000 0.651 216 V HN 0.537 nan 8.190 nan 0.000 0.449 217 Y N 0.874 121.160 120.300 -0.023 0.000 2.081 217 Y HA -0.324 4.225 4.550 -0.001 0.000 0.280 217 Y C 2.707 178.604 175.900 -0.005 0.000 1.163 217 Y CA 2.078 60.205 58.100 0.045 0.000 1.135 217 Y CB -0.492 38.001 38.460 0.055 0.000 0.970 217 Y HN 0.273 nan 8.280 nan 0.000 0.498 218 N N 0.367 119.134 118.700 0.111 0.000 2.069 218 N HA -0.248 4.492 4.740 -0.001 0.000 0.196 218 N C 1.601 177.084 175.510 -0.046 0.000 1.024 218 N CA 1.935 54.996 53.050 0.019 0.000 0.869 218 N CB -0.507 37.968 38.487 -0.020 0.000 1.035 218 N HN 0.304 nan 8.380 nan 0.000 0.434 219 I N -0.856 119.614 120.570 -0.166 0.000 2.226 219 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 219 I C 0.371 176.280 176.117 -0.347 0.000 1.100 219 I CA 0.597 61.709 61.300 -0.313 0.000 1.374 219 I CB -0.135 37.556 38.000 -0.514 0.000 1.057 219 I HN -0.034 nan 8.210 nan 0.000 0.413 220 F N 0.000 119.946 119.950 -0.007 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 220 F CA 0.000 58.008 58.000 0.014 0.000 1.383 220 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574