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 3h6t_1_B 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 GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cGS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 A N 0.109 122.931 122.820 0.005 0.000 2.407 2 A HA 0.556 4.875 4.320 -0.000 0.000 0.248 2 A C 0.407 177.997 177.584 0.011 0.000 1.082 2 A CA -0.333 51.710 52.037 0.009 0.000 0.785 2 A CB -0.135 18.870 19.000 0.008 0.000 1.020 2 A HN 0.531 nan 8.150 nan 0.000 0.489 3 N N 0.947 119.659 118.700 0.020 0.000 2.454 3 N HA 0.259 4.999 4.740 -0.000 0.000 0.254 3 N C -0.140 175.384 175.510 0.025 0.000 1.228 3 N CA 0.338 53.405 53.050 0.029 0.000 0.900 3 N CB 0.940 39.457 38.487 0.050 0.000 1.089 3 N HN 0.696 nan 8.380 nan 0.000 0.449 4 K N -1.157 119.254 120.400 0.018 0.000 2.350 4 K HA 0.440 4.759 4.320 -0.000 0.000 0.241 4 K C -0.677 175.938 176.600 0.024 0.000 0.994 4 K CA -0.812 55.482 56.287 0.013 0.000 0.839 4 K CB 0.553 33.050 32.500 -0.005 0.000 1.244 4 K HN 0.124 nan 8.250 nan 0.000 0.443 5 T N 1.708 116.279 114.554 0.028 0.000 2.769 5 T HA 0.127 4.477 4.350 -0.000 0.000 0.293 5 T C -0.137 174.580 174.700 0.028 0.000 0.931 5 T CA -0.529 61.602 62.100 0.052 0.000 1.139 5 T CB 0.094 68.984 68.868 0.036 0.000 0.881 5 T HN 0.356 nan 8.240 nan 0.000 0.532 6 V N 5.493 125.424 119.914 0.028 0.000 2.529 6 V HA 0.041 4.161 4.120 -0.000 0.000 0.292 6 V C 0.613 176.718 176.094 0.018 0.000 1.028 6 V CA -0.292 61.957 62.300 -0.085 0.000 1.074 6 V CB 0.707 32.287 31.823 -0.405 0.000 0.958 6 V HN 0.620 nan 8.190 nan 0.000 0.481 7 V N 6.877 126.778 119.914 -0.022 0.000 2.408 7 V HA 0.206 4.325 4.120 -0.000 0.000 0.267 7 V C 0.142 176.236 176.094 0.001 0.000 1.047 7 V CA -0.250 62.056 62.300 0.010 0.000 0.937 7 V CB 1.363 33.180 31.823 -0.009 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.481 124.427 119.914 0.053 0.000 2.370 8 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 8 V C 0.447 176.538 176.094 -0.005 0.000 1.029 8 V CA -0.246 62.070 62.300 0.027 0.000 0.870 8 V CB 1.682 33.558 31.823 0.089 0.000 0.984 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.796 118.325 114.554 -0.041 0.000 2.837 9 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 9 T C -0.243 174.406 174.700 -0.085 0.000 0.984 9 T CA 0.048 62.111 62.100 -0.061 0.000 1.049 9 T CB 1.290 70.121 68.868 -0.063 0.000 0.947 9 T HN 0.921 nan 8.240 nan 0.000 0.472 10 T N 3.590 118.073 114.554 -0.119 0.000 2.681 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 10 T C -1.690 172.890 174.700 -0.200 0.000 1.157 10 T CA -0.691 61.318 62.100 -0.152 0.000 1.025 10 T CB 1.224 70.001 68.868 -0.151 0.000 1.441 10 T HN 0.692 nan 8.240 nan 0.000 0.504 11 I N 1.457 121.891 120.570 -0.226 0.000 2.730 11 I HA 0.536 4.705 4.170 -0.000 0.000 0.298 11 I C -1.107 174.899 176.117 -0.185 0.000 1.089 11 I CA -1.343 59.807 61.300 -0.250 0.000 1.041 11 I CB 1.740 39.488 38.000 -0.421 0.000 1.235 11 I HN 0.590 nan 8.210 nan 0.000 0.423 12 L N 6.148 127.283 121.223 -0.146 0.000 2.536 12 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 12 L C -0.592 176.264 176.870 -0.023 0.000 1.147 12 L CA 0.413 55.203 54.840 -0.084 0.000 0.936 12 L CB -0.226 41.805 42.059 -0.046 0.000 1.279 12 L HN 0.471 nan 8.230 nan 0.000 0.461 13 E N 2.046 122.253 120.200 0.011 0.000 2.294 13 E HA 0.275 4.624 4.350 -0.000 0.000 0.272 13 E C -1.046 175.589 176.600 0.058 0.000 0.896 13 E CA -0.348 56.113 56.400 0.101 0.000 0.802 13 E CB 1.437 31.262 29.700 0.208 0.000 1.267 13 E HN 0.347 nan 8.360 nan 0.000 0.406 14 S N 5.758 121.428 115.700 -0.050 0.000 2.549 14 S HA 0.235 4.705 4.470 -0.000 0.000 0.283 14 S C -1.866 172.304 174.600 -0.717 0.000 1.320 14 S CA -0.701 57.309 58.200 -0.317 0.000 1.058 14 S CB 0.859 63.968 63.200 -0.151 0.000 0.882 14 S HN 0.511 nan 8.310 nan 0.000 0.498 15 P HA 0.218 nan 4.420 nan 0.000 0.262 15 P C -0.167 176.591 177.300 -0.904 0.000 1.651 15 P CA -0.126 62.302 63.100 -1.120 0.000 1.119 15 P CB 0.011 30.845 31.700 -1.443 0.000 1.552 16 Y N 0.168 120.219 120.300 -0.416 0.000 2.153 16 Y HA 0.002 4.552 4.550 -0.000 0.000 0.289 16 Y C 1.459 177.178 175.900 -0.302 0.000 1.127 16 Y CA 1.107 59.058 58.100 -0.248 0.000 1.131 16 Y CB -0.314 38.080 38.460 -0.109 0.000 0.995 16 Y HN -0.235 nan 8.280 nan 0.000 0.505 17 V N 1.304 121.155 119.914 -0.104 0.000 2.612 17 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 17 V C -0.692 175.332 176.094 -0.117 0.000 1.059 17 V CA -0.873 61.335 62.300 -0.153 0.000 0.886 17 V CB 1.665 33.380 31.823 -0.180 0.000 1.007 17 V HN 0.098 nan 8.190 nan 0.000 0.426 18 M N 4.694 124.252 119.600 -0.070 0.000 2.501 18 M HA 0.593 5.073 4.480 -0.000 0.000 0.293 18 M C -0.695 175.686 176.300 0.135 0.000 1.192 18 M CA -0.821 54.487 55.300 0.013 0.000 0.886 18 M CB 2.430 35.010 32.600 -0.034 0.000 1.710 18 M HN 0.625 nan 8.290 nan 0.000 0.457 19 M N 3.042 122.738 119.600 0.159 0.000 2.217 19 M HA 0.242 4.722 4.480 -0.000 0.000 0.352 19 M C -0.610 175.705 176.300 0.025 0.000 1.376 19 M CA 0.529 55.907 55.300 0.129 0.000 1.107 19 M CB 0.164 32.834 32.600 0.117 0.000 1.723 19 M HN 0.421 nan 8.290 nan 0.000 0.461 20 K N 3.916 124.259 120.400 -0.096 0.000 2.382 20 K HA 0.064 4.384 4.320 -0.000 0.000 0.275 20 K C -0.103 176.495 176.600 -0.002 0.000 1.009 20 K CA -0.155 56.020 56.287 -0.187 0.000 0.970 20 K CB 0.410 32.462 32.500 -0.747 0.000 0.934 20 K HN 0.600 nan 8.250 nan 0.000 0.479 21 K N 2.687 123.126 120.400 0.065 0.000 2.484 21 K HA -0.155 4.165 4.320 -0.000 0.000 0.280 21 K C -0.291 176.459 176.600 0.250 0.000 1.013 21 K CA 0.469 56.833 56.287 0.128 0.000 1.029 21 K CB 0.158 32.716 32.500 0.096 0.000 0.902 21 K HN 0.605 nan 8.250 nan 0.000 0.481 22 N N 2.474 121.267 118.700 0.154 0.000 2.741 22 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 22 N C -0.749 174.779 175.510 0.031 0.000 1.112 22 N CA 1.003 54.104 53.050 0.084 0.000 0.750 22 N CB -1.409 37.098 38.487 0.033 0.000 1.119 22 N HN 0.620 nan 8.380 nan 0.000 0.561 23 H N -0.608 118.444 119.070 -0.029 0.000 2.528 23 H HA 0.238 4.794 4.556 -0.000 0.000 0.282 23 H C 1.122 176.406 175.328 -0.074 0.000 1.097 23 H CA -0.070 55.943 56.048 -0.059 0.000 1.121 23 H CB 0.589 30.299 29.762 -0.086 0.000 1.590 23 H HN 0.223 nan 8.280 nan 0.000 0.553 24 E N 0.812 121.037 120.200 0.041 0.000 2.150 24 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 24 E C 1.893 178.488 176.600 -0.009 0.000 0.985 24 E CA 0.998 57.407 56.400 0.014 0.000 0.814 24 E CB 0.020 29.733 29.700 0.022 0.000 0.752 24 E HN 0.417 nan 8.360 nan 0.000 0.466 25 M N 0.034 119.620 119.600 -0.024 0.000 2.563 25 M HA 0.190 4.669 4.480 -0.000 0.000 0.231 25 M C 0.019 176.293 176.300 -0.043 0.000 1.136 25 M CA 0.636 55.918 55.300 -0.031 0.000 1.026 25 M CB -0.597 31.983 32.600 -0.034 0.000 1.597 25 M HN -0.078 nan 8.290 nan 0.000 0.495 26 L N 1.390 122.581 121.223 -0.053 0.000 2.657 26 L HA 0.543 4.883 4.340 -0.000 0.000 0.240 26 L C 0.465 177.304 176.870 -0.051 0.000 1.151 26 L CA -0.662 54.143 54.840 -0.058 0.000 0.831 26 L CB 0.792 42.811 42.059 -0.068 0.000 1.539 26 L HN 0.317 nan 8.230 nan 0.000 0.511 27 E N -1.068 119.102 120.200 -0.050 0.000 2.430 27 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 27 E C -0.656 175.915 176.600 -0.049 0.000 1.003 27 E CA -0.525 55.847 56.400 -0.047 0.000 0.801 27 E CB 2.223 31.907 29.700 -0.026 0.000 1.313 27 E HN 0.750 nan 8.360 nan 0.000 0.459 28 G N 1.317 110.095 108.800 -0.036 0.000 2.685 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.387 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.387 28 G C -0.038 174.847 174.900 -0.025 0.000 1.324 28 G CA -0.038 45.046 45.100 -0.027 0.000 0.878 28 G HN 0.523 nan 8.290 nan 0.000 0.527 29 N N 0.537 119.234 118.700 -0.005 0.000 2.188 29 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 29 N C 2.068 177.597 175.510 0.032 0.000 1.018 29 N CA 1.787 54.872 53.050 0.058 0.000 0.858 29 N CB -0.278 38.201 38.487 -0.014 0.000 0.989 29 N HN 0.898 nan 8.380 nan 0.000 0.426 30 E N 1.181 121.374 120.200 -0.013 0.000 2.515 30 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 30 E C 1.454 178.012 176.600 -0.070 0.000 1.071 30 E CA 0.714 57.108 56.400 -0.009 0.000 0.880 30 E CB -0.127 29.585 29.700 0.020 0.000 0.828 30 E HN 0.234 nan 8.360 nan 0.000 0.540 31 R N -0.657 119.716 120.500 -0.212 0.000 2.115 31 R HA 0.028 4.367 4.340 -0.000 0.000 0.226 31 R C -0.004 176.005 176.300 -0.485 0.000 1.100 31 R CA 0.753 56.628 56.100 -0.376 0.000 0.980 31 R CB -0.042 29.844 30.300 -0.689 0.000 0.875 31 R HN 0.232 nan 8.270 nan 0.000 0.445 32 Y N 0.667 120.942 120.300 -0.042 0.000 2.403 32 Y HA 0.256 4.805 4.550 -0.000 0.000 0.323 32 Y C 0.314 176.171 175.900 -0.072 0.000 1.226 32 Y CA -1.222 56.842 58.100 -0.061 0.000 1.235 32 Y CB 0.857 39.295 38.460 -0.036 0.000 1.248 32 Y HN 0.039 nan 8.280 nan 0.000 0.489 33 E N -0.092 120.155 120.200 0.079 0.000 2.413 33 E HA 0.772 5.122 4.350 -0.000 0.000 0.277 33 E C -0.766 175.638 176.600 -0.327 0.000 0.958 33 E CA -1.027 55.369 56.400 -0.006 0.000 0.779 33 E CB 2.451 32.222 29.700 0.119 0.000 1.278 33 E HN 0.903 nan 8.360 nan 0.000 0.456 34 G N 0.241 108.555 108.800 -0.811 0.000 2.361 34 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.331 34 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.331 34 G C -0.546 173.540 174.900 -1.357 0.000 1.324 34 G CA -0.304 43.755 45.100 -1.735 0.000 0.984 34 G HN 0.629 nan 8.290 nan 0.000 0.586 35 Y N 0.020 119.448 120.300 -1.454 0.000 2.081 35 Y HA -0.180 4.370 4.550 -0.000 0.000 0.280 35 Y C 3.047 178.852 175.900 -0.159 0.000 1.163 35 Y CA 3.204 60.999 58.100 -0.507 0.000 1.135 35 Y CB -0.498 37.933 38.460 -0.049 0.000 0.970 35 Y HN 0.573 nan 8.280 nan 0.000 0.498 36 C N -0.838 118.558 119.300 0.160 0.000 2.437 36 C HA -0.065 4.395 4.460 -0.000 0.000 0.283 36 C C 2.727 177.663 174.990 -0.090 0.000 1.424 36 C CA 0.785 59.841 59.018 0.063 0.000 1.782 36 C CB -1.250 26.559 27.740 0.114 0.000 1.833 36 C HN 0.510 nan 8.230 nan 0.000 0.532 37 V N 0.920 120.766 119.914 -0.115 0.000 2.453 37 V HA -0.135 3.984 4.120 -0.000 0.000 0.247 37 V C 2.045 178.119 176.094 -0.033 0.000 1.048 37 V CA 1.963 64.235 62.300 -0.047 0.000 1.049 37 V CB -0.533 31.276 31.823 -0.024 0.000 0.672 37 V HN 0.464 nan 8.190 nan 0.000 0.457 38 D N -0.031 120.328 120.400 -0.069 0.000 2.149 38 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 38 D C 1.969 178.192 176.300 -0.129 0.000 0.972 38 D CA 0.851 54.830 54.000 -0.036 0.000 0.835 38 D CB -0.132 40.692 40.800 0.040 0.000 0.966 38 D HN 0.327 nan 8.370 nan 0.000 0.476 39 L N 1.238 122.313 121.223 -0.247 0.000 2.017 39 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 39 L C 2.144 178.882 176.870 -0.222 0.000 1.073 39 L CA 1.772 56.444 54.840 -0.280 0.000 0.745 39 L CB -0.779 41.049 42.059 -0.385 0.000 0.894 39 L HN -0.037 nan 8.230 nan 0.000 0.432 40 A N -0.489 122.201 122.820 -0.217 0.000 1.902 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 40 A C 2.454 179.815 177.584 -0.373 0.000 1.181 40 A CA 1.886 53.737 52.037 -0.310 0.000 0.623 40 A CB -1.205 17.615 19.000 -0.300 0.000 0.818 40 A HN 0.591 nan 8.150 nan 0.000 0.443 41 A N -0.656 122.071 122.820 -0.154 0.000 1.902 41 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 41 A C 2.009 179.533 177.584 -0.099 0.000 1.181 41 A CA 1.688 53.703 52.037 -0.036 0.000 0.623 41 A CB -0.390 18.646 19.000 0.061 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 E N -0.201 119.946 120.200 -0.087 0.000 2.072 42 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 42 E C 2.070 178.678 176.600 0.013 0.000 0.985 42 E CA 0.816 57.210 56.400 -0.011 0.000 0.801 42 E CB -0.291 29.414 29.700 0.008 0.000 0.750 42 E HN 0.523 nan 8.360 nan 0.000 0.452 43 I N 1.176 121.679 120.570 -0.111 0.000 2.179 43 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 43 I C 2.452 178.382 176.117 -0.312 0.000 1.088 43 I CA 1.066 62.293 61.300 -0.122 0.000 1.357 43 I CB -1.490 36.440 38.000 -0.116 0.000 1.051 43 I HN -0.058 nan 8.210 nan 0.000 0.409 44 A N 0.667 123.119 122.820 -0.613 0.000 1.902 44 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 44 A C 2.466 179.674 177.584 -0.627 0.000 1.181 44 A CA 1.994 53.324 52.037 -1.179 0.000 0.623 44 A CB -0.593 17.863 19.000 -0.907 0.000 0.818 44 A HN 0.414 nan 8.150 nan 0.000 0.443 45 K N -1.201 119.002 120.400 -0.330 0.000 2.026 45 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 45 K C 1.971 178.403 176.600 -0.281 0.000 1.048 45 K CA 1.635 57.764 56.287 -0.263 0.000 0.929 45 K CB -0.329 32.019 32.500 -0.253 0.000 0.713 45 K HN 0.661 nan 8.250 nan 0.000 0.439 46 H N -0.729 118.249 119.070 -0.154 0.000 2.428 46 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 46 H C 1.961 177.247 175.328 -0.070 0.000 1.062 46 H CA 1.413 57.407 56.048 -0.091 0.000 1.350 46 H CB 0.071 29.792 29.762 -0.069 0.000 1.403 46 H HN 0.337 nan 8.280 nan 0.000 0.533 47 C N -0.043 119.257 119.300 -0.000 0.000 2.696 47 C HA 0.275 4.734 4.460 -0.000 0.000 0.264 47 C C 1.496 176.526 174.990 0.066 0.000 1.288 47 C CA 0.437 59.499 59.018 0.073 0.000 1.717 47 C CB -0.602 27.268 27.740 0.216 0.000 1.893 47 C HN 0.762 nan 8.230 nan 0.000 0.577 48 G N 1.999 110.758 108.800 -0.068 0.000 2.333 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.296 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.296 48 G C -0.414 174.539 174.900 0.089 0.000 1.059 48 G CA 0.577 45.664 45.100 -0.023 0.000 1.050 48 G HN 0.799 nan 8.290 nan 0.000 0.508 49 F N -1.962 118.019 119.950 0.051 0.000 2.629 49 F HA 0.887 5.413 4.527 -0.000 0.000 0.316 49 F C -0.314 175.570 175.800 0.140 0.000 1.081 49 F CA -2.494 55.548 58.000 0.071 0.000 0.954 49 F CB 1.194 40.228 39.000 0.057 0.000 1.337 49 F HN 0.050 nan 8.300 nan 0.000 0.474 50 K N 1.239 121.939 120.400 0.500 0.000 2.118 50 K HA 0.569 4.889 4.320 -0.000 0.000 0.254 50 K C -1.664 175.268 176.600 0.554 0.000 0.961 50 K CA -0.797 55.714 56.287 0.373 0.000 0.876 50 K CB 1.944 34.533 32.500 0.147 0.000 1.077 50 K HN 0.803 nan 8.250 nan 0.000 0.440 51 Y N -1.503 118.937 120.300 0.234 0.000 2.655 51 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 51 Y C -1.310 174.655 175.900 0.108 0.000 1.154 51 Y CA -1.474 56.742 58.100 0.195 0.000 1.055 51 Y CB 1.269 39.917 38.460 0.312 0.000 1.295 51 Y HN 0.372 nan 8.280 nan 0.000 0.465 52 K N 2.535 123.026 120.400 0.152 0.000 2.502 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 52 K C -1.818 174.879 176.600 0.161 0.000 0.947 52 K CA -0.553 55.772 56.287 0.064 0.000 0.834 52 K CB 1.143 33.669 32.500 0.043 0.000 1.112 52 K HN 0.891 nan 8.250 nan 0.000 0.427 53 L N 3.810 125.138 121.223 0.174 0.000 2.331 53 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 53 L C 0.248 177.175 176.870 0.094 0.000 1.106 53 L CA -0.157 54.779 54.840 0.161 0.000 0.824 53 L CB 1.245 43.422 42.059 0.195 0.000 1.142 53 L HN 0.790 nan 8.230 nan 0.000 0.443 54 T N 0.659 115.222 114.554 0.014 0.000 2.912 54 T HA 0.557 4.906 4.350 -0.000 0.000 0.299 54 T C -0.521 174.130 174.700 -0.082 0.000 1.052 54 T CA -0.869 61.229 62.100 -0.004 0.000 0.996 54 T CB 1.722 70.598 68.868 0.013 0.000 1.070 54 T HN 0.148 nan 8.240 nan 0.000 0.465 55 I N 3.109 123.629 120.570 -0.084 0.000 2.371 55 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 55 I C 1.112 177.185 176.117 -0.073 0.000 1.028 55 I CA -1.078 60.152 61.300 -0.117 0.000 1.345 55 I CB 1.097 39.036 38.000 -0.101 0.000 1.407 55 I HN 0.716 nan 8.210 nan 0.000 0.501 56 V N 7.980 127.838 119.914 -0.093 0.000 2.583 56 V HA -0.033 4.087 4.120 -0.000 0.000 0.302 56 V C 1.684 177.753 176.094 -0.043 0.000 1.033 56 V CA 1.008 63.267 62.300 -0.068 0.000 1.194 56 V CB 0.671 32.435 31.823 -0.099 0.000 0.879 56 V HN 1.052 nan 8.190 nan 0.000 0.482 57 G N 5.338 114.127 108.800 -0.018 0.000 2.505 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 57 G C 0.913 175.812 174.900 -0.003 0.000 1.145 57 G CA 1.015 46.112 45.100 -0.005 0.000 0.761 57 G HN 1.039 nan 8.290 nan 0.000 0.571 58 D N -0.614 119.786 120.400 0.000 0.000 2.340 58 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 58 D C 1.707 178.006 176.300 -0.001 0.000 1.039 58 D CA 0.578 54.583 54.000 0.008 0.000 0.866 58 D CB -0.690 40.125 40.800 0.024 0.000 0.913 58 D HN 0.564 nan 8.370 nan 0.000 0.523 59 G N 0.270 109.053 108.800 -0.029 0.000 2.179 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 59 G C 0.071 174.930 174.900 -0.069 0.000 1.010 59 G CA 0.556 45.624 45.100 -0.053 0.000 0.736 59 G HN 0.500 nan 8.290 nan 0.000 0.513 60 K N -1.678 118.686 120.400 -0.059 0.000 2.221 60 K HA 0.611 4.930 4.320 -0.000 0.000 0.243 60 K C 0.685 177.225 176.600 -0.099 0.000 0.968 60 K CA -1.078 55.196 56.287 -0.021 0.000 0.846 60 K CB 1.168 33.711 32.500 0.072 0.000 1.141 60 K HN 0.000 nan 8.250 nan 0.000 0.434 61 Y N 0.544 120.879 120.300 0.059 0.000 2.114 61 Y HA 0.056 4.605 4.550 -0.000 0.000 0.284 61 Y C 1.169 177.125 175.900 0.094 0.000 1.119 61 Y CA 1.283 59.416 58.100 0.056 0.000 1.108 61 Y CB 0.399 38.893 38.460 0.057 0.000 0.995 61 Y HN 0.767 nan 8.280 nan 0.000 0.491 62 G N -0.966 108.016 108.800 0.303 0.000 2.088 62 G HA2 0.507 4.467 3.960 -0.000 0.000 0.222 62 G HA3 0.507 4.467 3.960 -0.000 0.000 0.222 62 G C -1.832 173.309 174.900 0.403 0.000 1.690 62 G CA -0.392 44.903 45.100 0.325 0.000 0.923 62 G HN 0.476 nan 8.290 nan 0.000 0.730 63 A N 2.166 125.218 122.820 0.387 0.000 2.612 63 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 63 A C -0.443 177.001 177.584 -0.232 0.000 1.075 63 A CA -0.755 51.373 52.037 0.153 0.000 0.680 63 A CB 1.775 20.809 19.000 0.056 0.000 1.279 63 A HN 1.214 nan 8.150 nan 0.000 0.411 64 R N 1.418 121.440 120.500 -0.797 0.000 2.229 64 R HA 0.331 4.671 4.340 -0.000 0.000 0.332 64 R C -0.972 175.056 176.300 -0.453 0.000 0.989 64 R CA -0.344 55.147 56.100 -1.016 0.000 0.842 64 R CB 0.538 29.916 30.300 -1.537 0.000 1.119 64 R HN 0.833 nan 8.270 nan 0.000 0.456 65 D N 3.521 123.750 120.400 -0.284 0.000 2.487 65 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 65 D C 1.119 177.325 176.300 -0.157 0.000 1.154 65 D CA 0.611 54.516 54.000 -0.159 0.000 0.876 65 D CB 1.255 41.996 40.800 -0.097 0.000 1.161 65 D HN 0.607 nan 8.370 nan 0.000 0.478 66 A N 4.085 126.837 122.820 -0.114 0.000 1.940 66 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 66 A C 1.739 179.283 177.584 -0.067 0.000 1.176 66 A CA 1.547 53.531 52.037 -0.090 0.000 0.631 66 A CB -0.252 18.714 19.000 -0.056 0.000 0.814 66 A HN 0.722 nan 8.150 nan 0.000 0.446 67 D N -0.781 119.587 120.400 -0.054 0.000 2.144 67 D HA -0.081 4.558 4.640 -0.000 0.000 0.207 67 D C 2.228 178.504 176.300 -0.039 0.000 0.970 67 D CA 2.155 56.133 54.000 -0.038 0.000 0.853 67 D CB -0.715 40.068 40.800 -0.028 0.000 1.007 67 D HN 0.598 nan 8.370 nan 0.000 0.469 68 T N -1.828 112.699 114.554 -0.045 0.000 3.067 68 T HA 0.072 4.422 4.350 -0.000 0.000 0.257 68 T C 0.948 175.624 174.700 -0.041 0.000 1.105 68 T CA 0.309 62.386 62.100 -0.037 0.000 1.104 68 T CB 0.300 69.147 68.868 -0.036 0.000 0.925 68 T HN -0.151 nan 8.240 nan 0.000 0.498 69 K N -0.075 120.278 120.400 -0.078 0.000 3.341 69 K HA -0.086 4.234 4.320 -0.000 0.000 0.305 69 K C -0.365 176.180 176.600 -0.092 0.000 1.270 69 K CA 0.466 56.690 56.287 -0.105 0.000 0.897 69 K CB -2.409 30.069 32.500 -0.037 0.000 1.264 69 K HN 0.672 nan 8.250 nan 0.000 0.468 70 I N 0.307 120.839 120.570 -0.062 0.000 2.396 70 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 70 I C 0.417 176.563 176.117 0.049 0.000 0.999 70 I CA -0.667 60.670 61.300 0.063 0.000 1.310 70 I CB 0.702 38.713 38.000 0.018 0.000 1.404 70 I HN 0.020 nan 8.210 nan 0.000 0.496 71 W N 5.907 127.380 121.300 0.287 0.000 2.315 71 W HA 0.219 4.879 4.660 -0.001 0.000 0.316 71 W C 0.382 177.031 176.519 0.218 0.000 1.211 71 W CA -0.161 57.309 57.345 0.208 0.000 1.201 71 W CB 0.679 30.210 29.460 0.118 0.000 1.184 71 W HN 0.514 nan 8.180 nan 0.000 0.544 72 N N 1.550 120.470 118.700 0.368 0.000 2.813 72 N HA 0.788 5.527 4.740 -0.000 0.000 0.320 72 N C 0.572 176.219 175.510 0.228 0.000 1.315 72 N CA 0.008 53.202 53.050 0.240 0.000 0.871 72 N CB -0.083 38.488 38.487 0.140 0.000 1.241 72 N HN 0.683 nan 8.380 nan 0.000 0.602 73 G N -0.705 108.178 108.800 0.138 0.000 2.641 73 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G C 0.656 175.589 174.900 0.056 0.000 1.315 73 G CA 0.570 45.721 45.100 0.085 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.618 118.983 119.600 0.003 0.000 2.159 74 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 74 M C 2.794 179.067 176.300 -0.044 0.000 1.063 74 M CA 1.981 57.261 55.300 -0.034 0.000 1.110 74 M CB -0.571 31.990 32.600 -0.065 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.393 120.293 119.914 -0.024 0.000 2.255 75 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 75 V C 2.610 178.596 176.094 -0.179 0.000 1.051 75 V CA 2.292 64.496 62.300 -0.160 0.000 1.018 75 V CB -1.728 29.993 31.823 -0.170 0.000 0.641 75 V HN 0.629 nan 8.190 nan 0.000 0.445 76 G N -0.872 107.953 108.800 0.042 0.000 2.446 76 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 76 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 76 G C 1.480 176.437 174.900 0.094 0.000 1.168 76 G CA 1.000 46.194 45.100 0.158 0.000 0.771 76 G HN 0.563 nan 8.290 nan 0.000 0.551 77 E N -0.271 119.967 120.200 0.063 0.000 2.160 77 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 77 E C 2.558 179.133 176.600 -0.043 0.000 0.991 77 E CA 0.542 56.964 56.400 0.037 0.000 0.810 77 E CB -0.121 29.583 29.700 0.007 0.000 0.742 77 E HN 0.435 nan 8.360 nan 0.000 0.466 78 L N -0.167 120.978 121.223 -0.130 0.000 2.068 78 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 78 L C 2.403 179.122 176.870 -0.251 0.000 1.076 78 L CA 0.507 55.236 54.840 -0.186 0.000 0.753 78 L CB -0.317 41.598 42.059 -0.240 0.000 0.910 78 L HN 0.047 nan 8.230 nan 0.000 0.439 79 V N -0.896 118.778 119.914 -0.399 0.000 2.392 79 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 79 V C 1.664 177.414 176.094 -0.573 0.000 1.059 79 V CA 1.734 63.681 62.300 -0.588 0.000 1.051 79 V CB -0.662 30.607 31.823 -0.924 0.000 0.658 79 V HN 0.381 nan 8.190 nan 0.000 0.455 80 Y N 0.058 120.335 120.300 -0.039 0.000 2.493 80 Y HA 0.495 5.045 4.550 -0.000 0.000 0.275 80 Y C 1.766 177.651 175.900 -0.024 0.000 1.183 80 Y CA -0.105 57.987 58.100 -0.014 0.000 1.258 80 Y CB -0.145 38.322 38.460 0.012 0.000 1.108 80 Y HN 0.280 nan 8.280 nan 0.000 0.521 81 G N 0.410 109.224 108.800 0.022 0.000 2.147 81 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 81 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 81 G C 1.200 176.107 174.900 0.012 0.000 1.005 81 G CA 0.511 45.614 45.100 0.005 0.000 0.713 81 G HN 0.383 nan 8.290 nan 0.000 0.515 82 K N -0.488 119.925 120.400 0.022 0.000 2.361 82 K HA 0.517 4.837 4.320 -0.000 0.000 0.196 82 K C 1.037 177.631 176.600 -0.010 0.000 1.039 82 K CA 1.082 57.379 56.287 0.016 0.000 1.001 82 K CB 0.674 33.194 32.500 0.034 0.000 0.795 82 K HN 1.067 nan 8.250 nan 0.000 0.495 83 A N 1.106 123.907 122.820 -0.032 0.000 2.539 83 A HA 0.377 4.696 4.320 -0.000 0.000 0.296 83 A C -0.546 176.991 177.584 -0.078 0.000 1.073 83 A CA -0.706 51.301 52.037 -0.050 0.000 0.700 83 A CB 1.361 20.330 19.000 -0.051 0.000 1.296 83 A HN -0.070 nan 8.150 nan 0.000 0.405 84 D N 0.129 120.475 120.400 -0.091 0.000 2.327 84 D HA 0.186 4.826 4.640 -0.000 0.000 0.205 84 D C 0.181 176.394 176.300 -0.146 0.000 0.989 84 D CA 1.222 55.147 54.000 -0.125 0.000 0.873 84 D CB 0.706 41.414 40.800 -0.153 0.000 0.955 84 D HN 0.486 nan 8.370 nan 0.000 0.515 85 I N -0.453 120.041 120.570 -0.128 0.000 2.882 85 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 85 I C -2.059 174.002 176.117 -0.093 0.000 1.462 85 I CA -0.815 60.411 61.300 -0.123 0.000 1.000 85 I CB 2.160 40.079 38.000 -0.135 0.000 1.340 85 I HN -0.212 nan 8.210 nan 0.000 0.462 86 A N 7.625 130.393 122.820 -0.087 0.000 2.304 86 A HA 0.775 5.094 4.320 -0.000 0.000 0.314 86 A C -1.068 176.502 177.584 -0.023 0.000 1.187 86 A CA -0.401 51.599 52.037 -0.062 0.000 0.810 86 A CB 0.659 19.616 19.000 -0.071 0.000 1.183 86 A HN 0.543 nan 8.150 nan 0.000 0.487 87 I N 2.720 123.267 120.570 -0.037 0.000 2.502 87 I HA 0.582 4.752 4.170 -0.000 0.000 0.276 87 I C 0.269 176.362 176.117 -0.040 0.000 1.057 87 I CA 0.098 61.371 61.300 -0.046 0.000 1.163 87 I CB 0.998 38.937 38.000 -0.101 0.000 1.288 87 I HN 0.775 nan 8.210 nan 0.000 0.479 88 A N 7.273 130.107 122.820 0.024 0.000 2.536 88 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 88 A C -2.724 174.797 177.584 -0.104 0.000 1.119 88 A CA -0.919 51.088 52.037 -0.050 0.000 0.654 88 A CB 1.212 20.149 19.000 -0.104 0.000 1.291 88 A HN 0.307 nan 8.150 nan 0.000 0.439 89 P HA 0.239 nan 4.420 nan 0.000 0.225 89 P C -0.694 176.084 177.300 -0.871 0.000 1.768 89 P CA 0.153 62.422 63.100 -1.385 0.000 0.943 89 P CB -0.497 30.051 31.700 -1.921 0.000 1.936 90 L N 1.557 122.645 121.223 -0.225 0.000 2.278 90 L HA 0.272 4.612 4.340 -0.000 0.000 0.287 90 L C 0.157 177.144 176.870 0.195 0.000 1.072 90 L CA 0.244 55.154 54.840 0.116 0.000 0.819 90 L CB 0.460 42.667 42.059 0.247 0.000 1.176 90 L HN -0.064 nan 8.230 nan 0.000 0.435 91 T N 6.366 121.015 114.554 0.157 0.000 2.916 91 T HA 0.304 4.654 4.350 -0.000 0.000 0.303 91 T C 0.517 175.079 174.700 -0.231 0.000 1.025 91 T CA 0.027 62.148 62.100 0.035 0.000 1.142 91 T CB 0.074 68.928 68.868 -0.024 0.000 0.947 91 T HN 0.403 nan 8.240 nan 0.000 0.544 92 I N 4.284 124.551 120.570 -0.506 0.000 2.436 92 I HA 0.253 4.422 4.170 -0.000 0.000 0.289 92 I C 1.068 176.881 176.117 -0.506 0.000 1.083 92 I CA -0.114 60.588 61.300 -0.996 0.000 1.372 92 I CB 0.205 37.715 38.000 -0.817 0.000 1.408 92 I HN 0.714 nan 8.210 nan 0.000 0.516 93 T N 2.768 117.096 114.554 -0.377 0.000 2.896 93 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 93 T C 0.431 175.114 174.700 -0.028 0.000 1.108 93 T CA -0.874 61.151 62.100 -0.125 0.000 1.004 93 T CB 1.804 70.661 68.868 -0.019 0.000 1.159 93 T HN 0.344 nan 8.240 nan 0.000 0.499 94 L N 2.565 123.787 121.223 -0.002 0.000 1.989 94 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 94 L C 2.741 179.664 176.870 0.088 0.000 1.071 94 L CA 2.676 57.535 54.840 0.033 0.000 0.749 94 L CB -1.016 41.053 42.059 0.016 0.000 0.890 94 L HN 0.805 nan 8.230 nan 0.000 0.431 95 V N -2.437 117.550 119.914 0.121 0.000 2.490 95 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 95 V C 2.562 178.808 176.094 0.253 0.000 1.061 95 V CA 1.867 64.290 62.300 0.206 0.000 1.064 95 V CB -1.048 30.925 31.823 0.251 0.000 0.670 95 V HN 0.471 nan 8.190 nan 0.000 0.461 96 R N 0.403 121.034 120.500 0.217 0.000 2.073 96 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 96 R C 2.411 178.784 176.300 0.122 0.000 1.120 96 R CA 1.474 57.637 56.100 0.106 0.000 0.967 96 R CB -0.379 30.092 30.300 0.284 0.000 0.862 96 R HN 0.612 nan 8.270 nan 0.000 0.436 97 E N 1.513 121.864 120.200 0.251 0.000 2.209 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 97 E C 1.211 177.855 176.600 0.074 0.000 0.993 97 E CA 1.404 57.938 56.400 0.224 0.000 0.819 97 E CB 0.075 29.881 29.700 0.176 0.000 0.745 97 E HN 0.358 nan 8.360 nan 0.000 0.477 98 E N -0.716 119.519 120.200 0.058 0.000 2.274 98 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 98 E C 1.776 178.365 176.600 -0.019 0.000 0.996 98 E CA 1.205 57.626 56.400 0.034 0.000 0.840 98 E CB 0.288 30.032 29.700 0.073 0.000 0.772 98 E HN 0.403 nan 8.360 nan 0.000 0.491 99 V N -1.572 118.282 119.914 -0.100 0.000 3.612 99 V HA 0.282 4.401 4.120 -0.000 0.000 0.268 99 V C 0.701 176.619 176.094 -0.293 0.000 1.365 99 V CA -0.322 61.851 62.300 -0.212 0.000 1.044 99 V CB -0.254 31.352 31.823 -0.361 0.000 0.820 99 V HN 0.143 nan 8.190 nan 0.000 0.444 100 I N -2.849 117.539 120.570 -0.303 0.000 3.191 100 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 100 I C -1.574 174.347 176.117 -0.326 0.000 1.193 100 I CA -0.809 60.272 61.300 -0.365 0.000 0.968 100 I CB 2.243 39.926 38.000 -0.529 0.000 1.262 100 I HN -0.185 nan 8.210 nan 0.000 0.456 101 D N 1.802 122.006 120.400 -0.327 0.000 2.229 101 D HA 0.588 5.228 4.640 -0.000 0.000 0.249 101 D C -1.334 174.762 176.300 -0.340 0.000 1.027 101 D CA 0.298 54.172 54.000 -0.210 0.000 0.923 101 D CB 1.888 42.618 40.800 -0.117 0.000 1.174 101 D HN 0.309 nan 8.370 nan 0.000 0.443 102 F N 0.196 120.131 119.950 -0.026 0.000 2.551 102 F HA 0.241 4.767 4.527 -0.000 0.000 0.316 102 F C 0.850 176.659 175.800 0.015 0.000 1.089 102 F CA -0.820 57.179 58.000 -0.002 0.000 0.915 102 F CB 1.640 40.636 39.000 -0.007 0.000 1.186 102 F HN 0.140 nan 8.300 nan 0.000 0.456 103 S N 2.300 118.156 115.700 0.261 0.000 2.655 103 S HA 0.462 4.932 4.470 -0.000 0.000 0.265 103 S C -0.063 174.637 174.600 0.166 0.000 1.240 103 S CA -1.027 57.278 58.200 0.176 0.000 0.986 103 S CB 0.726 64.032 63.200 0.177 0.000 0.985 103 S HN 0.399 nan 8.310 nan 0.000 0.562 104 K N 1.735 122.202 120.400 0.111 0.000 2.336 104 K HA 0.238 4.557 4.320 -0.000 0.000 0.262 104 K C -2.257 174.392 176.600 0.081 0.000 0.992 104 K CA -1.610 54.718 56.287 0.067 0.000 0.927 104 K CB -0.526 32.003 32.500 0.048 0.000 0.956 104 K HN 0.560 nan 8.250 nan 0.000 0.495 105 P HA -0.017 nan 4.420 nan 0.000 0.268 105 P C 0.012 177.326 177.300 0.024 0.000 1.205 105 P CA 0.136 63.190 63.100 -0.078 0.000 0.771 105 P CB 0.175 31.770 31.700 -0.175 0.000 0.858 106 F N 0.622 120.618 119.950 0.076 0.000 2.704 106 F HA 0.547 5.074 4.527 -0.000 0.000 0.304 106 F C 0.445 176.310 175.800 0.108 0.000 1.094 106 F CA -0.560 57.507 58.000 0.113 0.000 1.275 106 F CB 0.288 39.395 39.000 0.179 0.000 1.073 106 F HN 0.135 nan 8.300 nan 0.000 0.586 107 M N 0.456 119.910 119.600 -0.244 0.000 2.426 107 M HA 0.458 4.938 4.480 -0.000 0.000 0.289 107 M C -1.566 174.489 176.300 -0.409 0.000 1.168 107 M CA -0.277 54.893 55.300 -0.216 0.000 0.933 107 M CB 2.124 34.650 32.600 -0.123 0.000 1.750 107 M HN -0.101 nan 8.290 nan 0.000 0.494 108 S N 4.631 120.136 115.700 -0.326 0.000 2.617 108 S HA 0.917 5.386 4.470 -0.000 0.000 0.283 108 S C -1.064 173.293 174.600 -0.406 0.000 1.189 108 S CA -0.775 57.215 58.200 -0.351 0.000 1.036 108 S CB 1.498 64.564 63.200 -0.224 0.000 1.014 108 S HN 0.602 nan 8.310 nan 0.000 0.522 109 L N -0.951 120.027 121.223 -0.408 0.000 2.940 109 L HA 0.956 5.296 4.340 -0.000 0.000 0.270 109 L C -0.756 175.936 176.870 -0.297 0.000 1.030 109 L CA -0.652 53.979 54.840 -0.349 0.000 0.928 109 L CB 1.052 42.835 42.059 -0.461 0.000 1.506 109 L HN 0.790 nan 8.230 nan 0.000 0.405 110 G N 0.574 109.232 108.800 -0.236 0.000 2.696 110 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 110 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 110 G C -1.066 173.688 174.900 -0.243 0.000 1.398 110 G CA -0.809 44.141 45.100 -0.250 0.000 0.920 110 G HN 0.683 nan 8.290 nan 0.000 0.492 111 I N 1.818 122.181 120.570 -0.346 0.000 2.683 111 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 111 I C 0.983 176.976 176.117 -0.207 0.000 1.175 111 I CA 0.570 61.678 61.300 -0.320 0.000 1.429 111 I CB 0.917 38.586 38.000 -0.553 0.000 1.371 111 I HN 0.604 nan 8.210 nan 0.000 0.569 112 S N 6.401 122.028 115.700 -0.122 0.000 2.732 112 S HA 0.719 5.188 4.470 -0.000 0.000 0.293 112 S C -0.749 173.824 174.600 -0.045 0.000 1.159 112 S CA -0.981 57.180 58.200 -0.065 0.000 0.847 112 S CB 1.748 64.928 63.200 -0.032 0.000 1.169 112 S HN 0.393 nan 8.310 nan 0.000 0.501 113 I N 1.460 122.017 120.570 -0.021 0.000 2.378 113 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 113 I C -0.364 175.762 176.117 0.015 0.000 0.992 113 I CA -0.488 60.799 61.300 -0.021 0.000 1.154 113 I CB 1.738 39.718 38.000 -0.034 0.000 1.315 113 I HN 0.632 nan 8.210 nan 0.000 0.448 114 M N 8.531 128.157 119.600 0.044 0.000 2.205 114 M HA 0.636 5.116 4.480 -0.000 0.000 0.344 114 M C -1.140 175.211 176.300 0.085 0.000 1.085 114 M CA -0.484 54.874 55.300 0.097 0.000 1.001 114 M CB 1.290 34.004 32.600 0.190 0.000 1.626 114 M HN 0.639 nan 8.290 nan 0.000 0.442 115 I N 0.812 121.423 120.570 0.069 0.000 3.002 115 I HA 0.595 4.765 4.170 -0.000 0.000 0.310 115 I C -0.851 175.306 176.117 0.067 0.000 1.087 115 I CA -1.215 60.120 61.300 0.058 0.000 1.017 115 I CB 1.721 39.740 38.000 0.031 0.000 1.226 115 I HN 0.499 nan 8.210 nan 0.000 0.443 116 K N 2.814 123.253 120.400 0.066 0.000 2.322 116 K HA 0.254 4.574 4.320 -0.000 0.000 0.283 116 K C -0.522 176.105 176.600 0.044 0.000 1.042 116 K CA -0.171 56.152 56.287 0.060 0.000 0.958 116 K CB 0.903 33.441 32.500 0.063 0.000 0.984 116 K HN 0.615 nan 8.250 nan 0.000 0.473 117 K N 0.758 121.181 120.400 0.039 0.000 2.511 117 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 117 K C 0.910 177.526 176.600 0.026 0.000 1.008 117 K CA 1.203 57.508 56.287 0.030 0.000 1.050 117 K CB 0.156 32.672 32.500 0.027 0.000 0.889 117 K HN 0.922 nan 8.250 nan 0.000 0.484 118 G N 2.180 110.994 108.800 0.022 0.000 2.238 118 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 118 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 118 G C 0.208 175.118 174.900 0.018 0.000 0.996 118 G CA -0.175 44.936 45.100 0.019 0.000 0.632 118 G HN 0.579 nan 8.290 nan 0.000 0.503 119 T N 4.348 118.914 114.554 0.021 0.000 2.867 119 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 119 T C -1.608 173.097 174.700 0.009 0.000 0.989 119 T CA 0.406 62.517 62.100 0.018 0.000 1.159 119 T CB 1.494 70.375 68.868 0.022 0.000 0.928 119 T HN 0.261 nan 8.240 nan 0.000 0.538 120 P HA 0.292 nan 4.420 nan 0.000 0.230 120 P C -0.938 176.358 177.300 -0.008 0.000 1.791 120 P CA -0.062 63.039 63.100 0.000 0.000 1.020 120 P CB -0.249 31.451 31.700 0.001 0.000 1.977 121 I N 1.410 121.973 120.570 -0.011 0.000 2.656 121 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 121 I C 0.790 176.896 176.117 -0.018 0.000 1.144 121 I CA -0.590 60.696 61.300 -0.023 0.000 1.038 121 I CB 2.534 40.511 38.000 -0.038 0.000 1.244 121 I HN 0.103 nan 8.210 nan 0.000 0.420 122 E N 2.437 122.626 120.200 -0.019 0.000 2.571 122 E HA 0.144 4.494 4.350 -0.000 0.000 0.222 122 E C -0.018 176.576 176.600 -0.010 0.000 0.904 122 E CA 0.068 56.461 56.400 -0.011 0.000 1.157 122 E CB 1.307 31.003 29.700 -0.006 0.000 1.158 122 E HN 0.707 nan 8.360 nan 0.000 0.540 123 S N -1.153 114.535 115.700 -0.019 0.000 2.643 123 S HA 0.598 5.067 4.470 -0.000 0.000 0.270 123 S C 0.605 175.193 174.600 -0.021 0.000 1.166 123 S CA -0.328 57.868 58.200 -0.006 0.000 0.815 123 S CB 1.188 64.392 63.200 0.007 0.000 1.139 123 S HN -0.024 nan 8.310 nan 0.000 0.472 124 A N 0.346 123.184 122.820 0.029 0.000 1.969 124 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 124 A C 1.891 179.486 177.584 0.017 0.000 1.169 124 A CA 1.484 53.548 52.037 0.046 0.000 0.635 124 A CB -0.950 18.206 19.000 0.260 0.000 0.810 124 A HN 0.858 nan 8.150 nan 0.000 0.445 125 E N -0.107 120.106 120.200 0.023 0.000 2.072 125 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 125 E C 1.288 177.872 176.600 -0.026 0.000 0.985 125 E CA 1.218 57.619 56.400 0.001 0.000 0.801 125 E CB -0.120 29.576 29.700 -0.006 0.000 0.750 125 E HN 0.526 nan 8.360 nan 0.000 0.452 126 D N 0.713 121.090 120.400 -0.038 0.000 2.092 126 D HA -0.178 4.461 4.640 -0.000 0.000 0.193 126 D C 2.138 178.390 176.300 -0.081 0.000 0.994 126 D CA 0.842 54.813 54.000 -0.049 0.000 0.828 126 D CB -0.382 40.390 40.800 -0.046 0.000 0.963 126 D HN 0.169 nan 8.370 nan 0.000 0.450 127 L N 0.954 122.085 121.223 -0.153 0.000 2.012 127 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 127 L C 2.627 179.386 176.870 -0.184 0.000 1.073 127 L CA 1.623 56.287 54.840 -0.293 0.000 0.748 127 L CB -0.708 40.938 42.059 -0.690 0.000 0.891 127 L HN 0.106 nan 8.230 nan 0.000 0.431 128 S N 0.677 116.309 115.700 -0.114 0.000 2.400 128 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 128 S C 1.562 176.170 174.600 0.013 0.000 1.025 128 S CA 1.396 59.605 58.200 0.016 0.000 0.993 128 S CB -0.410 62.825 63.200 0.059 0.000 0.808 128 S HN 0.614 nan 8.310 nan 0.000 0.478 129 K N 0.829 121.221 120.400 -0.013 0.000 2.498 129 K HA 0.268 4.588 4.320 -0.000 0.000 0.207 129 K C 0.030 176.617 176.600 -0.023 0.000 1.033 129 K CA -0.584 55.697 56.287 -0.011 0.000 1.138 129 K CB 0.006 32.501 32.500 -0.008 0.000 0.860 129 K HN 0.601 nan 8.250 nan 0.000 0.490 130 Q N -0.404 119.375 119.800 -0.035 0.000 2.528 130 Q HA 0.384 4.723 4.340 -0.000 0.000 0.289 130 Q C 0.171 176.127 176.000 -0.073 0.000 1.091 130 Q CA -0.816 54.963 55.803 -0.039 0.000 0.797 130 Q CB 1.624 30.345 28.738 -0.029 0.000 1.466 130 Q HN 0.055 nan 8.270 nan 0.000 0.436 131 T N -4.305 110.208 114.554 -0.069 0.000 3.009 131 T HA 0.155 4.505 4.350 -0.000 0.000 0.267 131 T C 1.011 175.678 174.700 -0.055 0.000 0.942 131 T CA 0.392 62.429 62.100 -0.106 0.000 0.883 131 T CB 0.070 68.894 68.868 -0.073 0.000 1.192 131 T HN 0.510 nan 8.240 nan 0.000 0.524 132 E N 1.909 122.095 120.200 -0.023 0.000 2.110 132 E HA 0.101 4.450 4.350 -0.000 0.000 0.193 132 E C 0.186 176.797 176.600 0.019 0.000 0.988 132 E CA 0.747 57.148 56.400 0.001 0.000 0.804 132 E CB -0.328 29.375 29.700 0.004 0.000 0.745 132 E HN 0.706 nan 8.360 nan 0.000 0.458 133 I N 1.147 121.730 120.570 0.021 0.000 2.330 133 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 133 I C 0.074 176.244 176.117 0.088 0.000 1.001 133 I CA -0.864 60.472 61.300 0.059 0.000 1.193 133 I CB 1.486 39.517 38.000 0.052 0.000 1.345 133 I HN 0.032 nan 8.210 nan 0.000 0.461 134 A N 6.807 129.693 122.820 0.110 0.000 2.313 134 A HA 0.719 5.039 4.320 -0.000 0.000 0.261 134 A C -0.929 176.698 177.584 0.072 0.000 1.090 134 A CA 0.055 52.158 52.037 0.111 0.000 0.807 134 A CB 0.465 19.604 19.000 0.231 0.000 1.055 134 A HN 0.735 nan 8.150 nan 0.000 0.492 135 Y N -2.891 117.417 120.300 0.013 0.000 2.521 135 Y HA 0.660 5.210 4.550 -0.000 0.000 0.328 135 Y C -0.156 175.682 175.900 -0.103 0.000 1.151 135 Y CA -0.485 57.451 58.100 -0.272 0.000 1.054 135 Y CB 0.456 38.792 38.460 -0.207 0.000 1.338 135 Y HN 1.174 nan 8.280 nan 0.000 0.453 136 G N 0.259 109.082 108.800 0.038 0.000 2.782 136 G HA2 0.706 4.666 3.960 -0.000 0.000 0.304 136 G HA3 0.706 4.666 3.960 -0.000 0.000 0.304 136 G C -1.205 173.825 174.900 0.217 0.000 1.315 136 G CA -0.415 44.715 45.100 0.050 0.000 0.791 136 G HN 1.299 nan 8.290 nan 0.000 0.519 137 T N -2.675 112.099 114.554 0.367 0.000 2.778 137 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 137 T C -0.927 174.127 174.700 0.590 0.000 1.144 137 T CA -0.592 61.731 62.100 0.372 0.000 1.010 137 T CB 1.534 70.612 68.868 0.350 0.000 1.325 137 T HN 1.015 nan 8.240 nan 0.000 0.515 138 L N 2.059 123.546 121.223 0.440 0.000 2.417 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 138 L C -0.482 176.569 176.870 0.302 0.000 1.158 138 L CA 0.130 55.215 54.840 0.407 0.000 0.819 138 L CB 0.261 42.517 42.059 0.328 0.000 1.112 138 L HN 0.928 nan 8.230 nan 0.000 0.458 139 D N 1.024 121.564 120.400 0.233 0.000 2.385 139 D HA 0.489 5.128 4.640 -0.000 0.000 0.254 139 D C 0.184 176.554 176.300 0.117 0.000 1.053 139 D CA -0.208 53.852 54.000 0.099 0.000 0.992 139 D CB 1.132 41.925 40.800 -0.012 0.000 1.145 139 D HN 0.545 nan 8.370 nan 0.000 0.523 140 S N -1.846 113.897 115.700 0.073 0.000 3.382 140 S HA -0.047 4.423 4.470 -0.000 0.000 0.293 140 S C 0.368 175.067 174.600 0.165 0.000 1.262 140 S CA 0.865 59.131 58.200 0.109 0.000 0.969 140 S CB -1.650 61.627 63.200 0.127 0.000 1.136 140 S HN 0.988 nan 8.310 nan 0.000 0.635 141 G N 0.466 109.344 108.800 0.130 0.000 2.685 141 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 141 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 141 G C 0.639 175.577 174.900 0.063 0.000 1.277 141 G CA 0.132 45.289 45.100 0.095 0.000 0.986 141 G HN 0.650 nan 8.290 nan 0.000 0.487 142 S N -1.215 114.494 115.700 0.016 0.000 2.453 142 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 142 S C 1.986 176.602 174.600 0.027 0.000 1.005 142 S CA 1.848 60.058 58.200 0.018 0.000 0.949 142 S CB -0.335 62.853 63.200 -0.021 0.000 0.774 142 S HN 0.440 nan 8.310 nan 0.000 0.510 143 T N 2.311 116.879 114.554 0.024 0.000 2.737 143 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 143 T C 1.743 176.614 174.700 0.285 0.000 1.038 143 T CA 1.563 63.714 62.100 0.085 0.000 1.144 143 T CB -0.287 68.621 68.868 0.066 0.000 0.866 143 T HN 0.549 nan 8.240 nan 0.000 0.434 144 K N 0.798 121.346 120.400 0.246 0.000 2.057 144 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 144 K C 2.329 178.980 176.600 0.085 0.000 1.049 144 K CA 1.542 57.996 56.287 0.277 0.000 0.931 144 K CB -0.066 32.531 32.500 0.162 0.000 0.714 144 K HN 0.135 nan 8.250 nan 0.000 0.440 145 E N 0.161 120.374 120.200 0.023 0.000 2.153 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 145 E C 1.613 178.146 176.600 -0.111 0.000 0.988 145 E CA 1.122 57.474 56.400 -0.081 0.000 0.811 145 E CB -0.351 29.336 29.700 -0.022 0.000 0.746 145 E HN 0.403 nan 8.360 nan 0.000 0.466 146 F N -0.470 119.366 119.950 -0.190 0.000 2.134 146 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 146 F C 1.544 177.108 175.800 -0.393 0.000 1.097 146 F CA 1.436 59.247 58.000 -0.315 0.000 1.264 146 F CB -0.297 38.446 39.000 -0.427 0.000 1.001 146 F HN 0.040 nan 8.300 nan 0.000 0.479 147 F N 0.517 120.366 119.950 -0.169 0.000 2.234 147 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 147 F C 2.653 178.034 175.800 -0.700 0.000 1.089 147 F CA 1.398 59.257 58.000 -0.235 0.000 1.343 147 F CB -0.758 38.376 39.000 0.225 0.000 1.040 147 F HN -0.134 nan 8.300 nan 0.000 0.498 148 R N 0.281 120.151 120.500 -1.050 0.000 2.193 148 R HA -0.099 4.240 4.340 -0.000 0.000 0.229 148 R C 1.795 177.623 176.300 -0.787 0.000 1.110 148 R CA 1.029 56.094 56.100 -1.726 0.000 0.988 148 R CB 0.075 29.595 30.300 -1.300 0.000 0.871 148 R HN 0.074 nan 8.270 nan 0.000 0.458 149 R N -0.184 120.001 120.500 -0.525 0.000 2.225 149 R HA 0.135 4.475 4.340 -0.000 0.000 0.194 149 R C 0.870 176.985 176.300 -0.308 0.000 0.957 149 R CA 0.165 56.061 56.100 -0.340 0.000 1.042 149 R CB -0.407 29.732 30.300 -0.268 0.000 1.004 149 R HN 0.006 nan 8.270 nan 0.000 0.509 150 S N 1.479 116.921 115.700 -0.430 0.000 2.558 150 S HA -0.032 4.437 4.470 -0.000 0.000 0.287 150 S C 0.905 175.431 174.600 -0.124 0.000 1.321 150 S CA 0.374 58.366 58.200 -0.347 0.000 1.048 150 S CB 0.496 63.428 63.200 -0.448 0.000 0.844 150 S HN 0.095 nan 8.310 nan 0.000 0.512 151 K N 2.763 123.115 120.400 -0.079 0.000 2.402 151 K HA 0.227 4.546 4.320 -0.000 0.000 0.204 151 K C -0.146 176.438 176.600 -0.026 0.000 1.056 151 K CA -0.217 56.050 56.287 -0.033 0.000 1.069 151 K CB 0.288 32.765 32.500 -0.039 0.000 0.888 151 K HN 0.519 nan 8.250 nan 0.000 0.546 152 I N 1.801 122.351 120.570 -0.034 0.000 2.556 152 I HA 0.002 4.171 4.170 -0.000 0.000 0.284 152 I C 1.887 177.927 176.117 -0.129 0.000 1.114 152 I CA 0.092 61.314 61.300 -0.131 0.000 1.418 152 I CB 0.549 38.364 38.000 -0.308 0.000 1.394 152 I HN 0.034 nan 8.210 nan 0.000 0.552 153 A N 7.124 129.867 122.820 -0.127 0.000 1.870 153 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 153 A C 2.218 179.774 177.584 -0.046 0.000 1.224 153 A CA 2.545 54.541 52.037 -0.068 0.000 0.650 153 A CB -0.993 17.963 19.000 -0.073 0.000 0.836 153 A HN 0.607 nan 8.150 nan 0.000 0.454 154 V N -0.959 118.859 119.914 -0.160 0.000 2.392 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 154 V C 2.383 178.602 176.094 0.209 0.000 1.059 154 V CA 2.260 64.525 62.300 -0.058 0.000 1.051 154 V CB -1.071 30.646 31.823 -0.176 0.000 0.658 154 V HN 0.550 nan 8.190 nan 0.000 0.455 155 F N 0.525 120.595 119.950 0.201 0.000 2.234 155 F HA -0.004 4.522 4.527 -0.000 0.000 0.296 155 F C 2.212 178.223 175.800 0.352 0.000 1.089 155 F CA 1.001 59.202 58.000 0.335 0.000 1.343 155 F CB -1.139 37.921 39.000 0.099 0.000 1.040 155 F HN 0.292 nan 8.300 nan 0.000 0.498 156 D N 0.409 121.026 120.400 0.363 0.000 2.117 156 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 156 D C 2.212 178.718 176.300 0.343 0.000 0.982 156 D CA 1.267 55.459 54.000 0.320 0.000 0.828 156 D CB -0.064 40.843 40.800 0.179 0.000 0.967 156 D HN 0.153 nan 8.370 nan 0.000 0.464 157 K N -0.597 119.963 120.400 0.268 0.000 2.097 157 K HA -0.105 4.214 4.320 -0.000 0.000 0.205 157 K C 2.131 178.912 176.600 0.302 0.000 1.050 157 K CA 0.933 57.357 56.287 0.228 0.000 0.938 157 K CB -0.054 32.540 32.500 0.158 0.000 0.718 157 K HN 0.218 nan 8.250 nan 0.000 0.442 158 M N -0.427 119.414 119.600 0.400 0.000 2.175 158 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 158 M C 1.997 178.565 176.300 0.446 0.000 1.063 158 M CA 1.363 56.944 55.300 0.469 0.000 1.119 158 M CB -0.346 32.539 32.600 0.475 0.000 1.377 158 M HN 0.408 nan 8.290 nan 0.000 0.415 159 W N 1.153 122.627 121.300 0.291 0.000 2.355 159 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 159 W C 1.687 178.300 176.519 0.157 0.000 1.206 159 W CA 1.802 59.283 57.345 0.228 0.000 1.284 159 W CB -0.408 29.208 29.460 0.260 0.000 1.145 159 W HN 0.144 nan 8.180 nan 0.000 0.502 160 T N 0.595 115.182 114.554 0.055 0.000 2.737 160 T HA -0.345 4.005 4.350 -0.000 0.000 0.269 160 T C 1.304 175.909 174.700 -0.158 0.000 1.040 160 T CA 2.202 64.243 62.100 -0.099 0.000 1.142 160 T CB -0.952 67.956 68.868 0.067 0.000 0.861 160 T HN 0.410 nan 8.240 nan 0.000 0.456 161 Y N 1.466 121.684 120.300 -0.138 0.000 2.153 161 Y HA -0.019 4.531 4.550 -0.001 0.000 0.289 161 Y C 2.310 178.025 175.900 -0.310 0.000 1.127 161 Y CA 1.143 59.131 58.100 -0.186 0.000 1.131 161 Y CB -0.520 37.855 38.460 -0.142 0.000 0.995 161 Y HN 0.099 nan 8.280 nan 0.000 0.505 162 M N 0.925 120.063 119.600 -0.770 0.000 2.080 162 M HA -0.224 4.255 4.480 -0.000 0.000 0.260 162 M C 2.388 178.274 176.300 -0.689 0.000 1.068 162 M CA 2.343 57.100 55.300 -0.904 0.000 1.109 162 M CB -0.550 31.781 32.600 -0.449 0.000 1.342 162 M HN 0.350 nan 8.290 nan 0.000 0.405 163 R N 0.455 120.512 120.500 -0.738 0.000 2.170 163 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 163 R C 1.396 177.498 176.300 -0.330 0.000 1.145 163 R CA 1.914 57.644 56.100 -0.616 0.000 0.984 163 R CB -0.658 29.009 30.300 -1.055 0.000 0.869 163 R HN 0.450 nan 8.270 nan 0.000 0.455 164 S N -1.019 114.457 115.700 -0.373 0.000 2.730 164 S HA 0.480 4.950 4.470 -0.000 0.000 0.244 164 S C 0.375 174.810 174.600 -0.275 0.000 1.022 164 S CA -0.387 57.663 58.200 -0.249 0.000 1.014 164 S CB 0.837 63.926 63.200 -0.184 0.000 0.963 164 S HN 0.464 nan 8.310 nan 0.000 0.540 165 A N 1.774 124.326 122.820 -0.446 0.000 2.407 165 A HA 0.625 4.945 4.320 -0.000 0.000 0.248 165 A C 0.136 177.571 177.584 -0.249 0.000 1.082 165 A CA -0.104 51.669 52.037 -0.440 0.000 0.785 165 A CB 0.321 18.823 19.000 -0.830 0.000 1.020 165 A HN 0.418 nan 8.150 nan 0.000 0.489 166 E N 1.925 122.033 120.200 -0.154 0.000 2.263 166 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 166 E C -2.311 174.251 176.600 -0.064 0.000 0.884 166 E CA -1.287 55.057 56.400 -0.094 0.000 0.766 166 E CB 1.354 31.015 29.700 -0.065 0.000 1.196 166 E HN 0.739 nan 8.360 nan 0.000 0.416 167 P HA 0.094 nan 4.420 nan 0.000 0.274 167 P C 0.093 177.336 177.300 -0.094 0.000 1.260 167 P CA -0.465 62.597 63.100 -0.063 0.000 0.793 167 P CB 0.609 32.277 31.700 -0.053 0.000 1.048 168 S N -0.412 115.247 115.700 -0.068 0.000 2.593 168 S HA -0.001 4.469 4.470 -0.000 0.000 0.300 168 S C 1.183 175.692 174.600 -0.151 0.000 1.267 168 S CA -0.258 57.900 58.200 -0.071 0.000 1.065 168 S CB -0.301 62.938 63.200 0.064 0.000 0.807 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.694 123.382 119.914 -0.376 0.000 3.649 169 V HA 0.398 4.518 4.120 -0.000 0.000 0.275 169 V C 0.126 176.061 176.094 -0.266 0.000 1.281 169 V CA -0.080 62.036 62.300 -0.305 0.000 1.143 169 V CB -1.271 30.274 31.823 -0.464 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.366 121.376 119.950 0.100 0.000 2.377 170 F HA 0.733 5.259 4.527 -0.000 0.000 0.328 170 F C 0.324 176.195 175.800 0.118 0.000 1.094 170 F CA -0.830 57.260 58.000 0.150 0.000 1.093 170 F CB 1.565 40.634 39.000 0.115 0.000 1.214 170 F HN 0.029 nan 8.300 nan 0.000 0.518 171 V N 0.205 120.332 119.914 0.356 0.000 3.126 171 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 171 V C 0.447 176.660 176.094 0.200 0.000 1.138 171 V CA -1.091 61.326 62.300 0.194 0.000 1.034 171 V CB 2.107 33.987 31.823 0.096 0.000 1.075 171 V HN 0.764 nan 8.190 nan 0.000 0.442 172 R N 0.446 121.024 120.500 0.129 0.000 2.112 172 R HA 0.228 4.568 4.340 -0.000 0.000 0.216 172 R C 0.646 177.032 176.300 0.143 0.000 1.080 172 R CA 1.291 57.465 56.100 0.124 0.000 0.996 172 R CB 0.104 30.452 30.300 0.080 0.000 0.902 172 R HN 0.985 nan 8.270 nan 0.000 0.449 173 T N -4.446 110.185 114.554 0.129 0.000 2.883 173 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 173 T C 0.797 175.587 174.700 0.150 0.000 1.117 173 T CA -0.837 61.353 62.100 0.149 0.000 1.006 173 T CB 2.030 70.958 68.868 0.099 0.000 1.191 173 T HN -0.193 nan 8.240 nan 0.000 0.508 174 T N 1.317 115.995 114.554 0.207 0.000 2.720 174 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 174 T C 2.393 177.141 174.700 0.080 0.000 1.037 174 T CA 1.800 64.035 62.100 0.225 0.000 1.144 174 T CB -0.857 68.182 68.868 0.285 0.000 0.864 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.278 124.145 122.820 0.079 0.000 1.940 175 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 175 A C 2.211 179.782 177.584 -0.023 0.000 1.176 175 A CA 2.007 54.068 52.037 0.039 0.000 0.631 175 A CB -0.631 18.399 19.000 0.050 0.000 0.814 175 A HN 0.629 nan 8.150 nan 0.000 0.446 176 E N -0.676 119.502 120.200 -0.035 0.000 2.106 176 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 176 E C 2.063 178.551 176.600 -0.187 0.000 0.984 176 E CA 0.962 57.315 56.400 -0.077 0.000 0.806 176 E CB -0.366 29.310 29.700 -0.039 0.000 0.750 176 E HN 0.536 nan 8.360 nan 0.000 0.458 177 G N 0.413 109.012 108.800 -0.334 0.000 2.402 177 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 177 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 177 G C 1.641 176.249 174.900 -0.485 0.000 1.162 177 G CA 0.819 45.461 45.100 -0.765 0.000 0.777 177 G HN 0.210 nan 8.290 nan 0.000 0.539 178 V N 1.643 121.390 119.914 -0.278 0.000 2.295 178 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 178 V C 3.337 179.418 176.094 -0.021 0.000 1.049 178 V CA 1.974 64.245 62.300 -0.048 0.000 1.024 178 V CB -0.890 30.956 31.823 0.038 0.000 0.648 178 V HN 0.458 nan 8.190 nan 0.000 0.447 179 A N -0.020 122.772 122.820 -0.047 0.000 1.940 179 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 179 A C 2.411 179.968 177.584 -0.046 0.000 1.176 179 A CA 2.132 54.149 52.037 -0.033 0.000 0.631 179 A CB -0.592 18.385 19.000 -0.039 0.000 0.814 179 A HN 0.494 nan 8.150 nan 0.000 0.446 180 R N -0.531 119.907 120.500 -0.102 0.000 2.115 180 R HA -0.060 4.279 4.340 -0.000 0.000 0.230 180 R C 1.825 178.129 176.300 0.007 0.000 1.111 180 R CA 1.490 57.495 56.100 -0.158 0.000 0.976 180 R CB -0.280 29.763 30.300 -0.428 0.000 0.870 180 R HN 0.324 nan 8.270 nan 0.000 0.445 181 V N 0.766 120.763 119.914 0.138 0.000 2.358 181 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 181 V C 2.226 178.394 176.094 0.123 0.000 1.047 181 V CA 1.766 64.206 62.300 0.234 0.000 1.035 181 V CB -0.426 31.527 31.823 0.216 0.000 0.658 181 V HN 0.355 nan 8.190 nan 0.000 0.452 182 R N -0.181 120.362 120.500 0.072 0.000 2.189 182 R HA -0.098 4.241 4.340 -0.000 0.000 0.223 182 R C 2.000 178.322 176.300 0.036 0.000 1.092 182 R CA 0.979 57.108 56.100 0.049 0.000 0.989 182 R CB -0.094 30.226 30.300 0.033 0.000 0.876 182 R HN 0.382 nan 8.270 nan 0.000 0.457 183 K N -0.948 119.468 120.400 0.026 0.000 2.354 183 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 183 K C 1.017 177.630 176.600 0.021 0.000 1.038 183 K CA 0.158 56.453 56.287 0.013 0.000 1.052 183 K CB 0.947 33.441 32.500 -0.009 0.000 0.861 183 K HN -0.126 nan 8.250 nan 0.000 0.535 184 S N 1.226 116.953 115.700 0.046 0.000 2.671 184 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 184 S C -0.233 174.408 174.600 0.067 0.000 0.951 184 S CA 0.101 58.339 58.200 0.063 0.000 0.932 184 S CB -0.201 63.072 63.200 0.121 0.000 0.777 184 S HN 0.228 nan 8.310 nan 0.000 0.508 185 K N 0.198 120.630 120.400 0.054 0.000 3.020 185 K HA -0.238 4.081 4.320 -0.000 0.000 0.266 185 K C 0.821 177.453 176.600 0.053 0.000 1.067 185 K CA 0.329 56.644 56.287 0.046 0.000 0.780 185 K CB -2.266 30.255 32.500 0.034 0.000 1.220 185 K HN 0.583 nan 8.250 nan 0.000 0.483 186 G N -0.198 108.645 108.800 0.071 0.000 2.157 186 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 186 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 186 G C 0.581 175.528 174.900 0.078 0.000 0.979 186 G CA 0.422 45.563 45.100 0.069 0.000 0.650 186 G HN 0.186 nan 8.290 nan 0.000 0.529 187 K N -0.776 119.685 120.400 0.101 0.000 2.404 187 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 187 K C -0.062 176.650 176.600 0.186 0.000 1.023 187 K CA -0.085 56.269 56.287 0.112 0.000 1.094 187 K CB 0.271 32.827 32.500 0.093 0.000 0.841 187 K HN 0.571 nan 8.250 nan 0.000 0.523 188 Y N 0.217 120.555 120.300 0.064 0.000 2.373 188 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 188 Y C -1.356 174.617 175.900 0.121 0.000 0.979 188 Y CA -1.403 56.750 58.100 0.090 0.000 1.080 188 Y CB 1.537 40.034 38.460 0.062 0.000 1.190 188 Y HN -0.038 nan 8.280 nan 0.000 0.446 189 A N 5.139 127.678 122.820 -0.468 0.000 2.350 189 A HA 0.626 4.946 4.320 -0.000 0.000 0.324 189 A C -2.378 174.955 177.584 -0.418 0.000 1.118 189 A CA -0.561 51.318 52.037 -0.264 0.000 0.783 189 A CB 0.769 19.696 19.000 -0.122 0.000 1.236 189 A HN 0.689 nan 8.150 nan 0.000 0.457 190 Y N 1.917 122.080 120.300 -0.228 0.000 2.335 190 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 190 Y C -0.912 174.993 175.900 0.008 0.000 0.977 190 Y CA -1.165 56.890 58.100 -0.075 0.000 1.114 190 Y CB 1.381 39.921 38.460 0.133 0.000 1.182 190 Y HN 0.554 nan 8.280 nan 0.000 0.463 191 L N 8.255 129.248 121.223 -0.383 0.000 2.255 191 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 191 L C -0.527 176.026 176.870 -0.528 0.000 1.046 191 L CA -0.288 54.372 54.840 -0.299 0.000 0.816 191 L CB 0.314 42.317 42.059 -0.094 0.000 1.197 191 L HN 0.658 nan 8.230 nan 0.000 0.427 192 L N 0.035 121.049 121.223 -0.348 0.000 2.510 192 L HA 0.645 4.985 4.340 -0.000 0.000 0.252 192 L C -0.887 175.928 176.870 -0.093 0.000 1.091 192 L CA -1.115 53.575 54.840 -0.251 0.000 0.888 192 L CB 1.863 43.809 42.059 -0.189 0.000 1.507 192 L HN 0.312 nan 8.230 nan 0.000 0.407 193 E N 0.690 120.872 120.200 -0.029 0.000 2.360 193 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 193 E C 0.923 177.555 176.600 0.053 0.000 1.022 193 E CA 0.377 56.768 56.400 -0.015 0.000 0.887 193 E CB 1.429 31.145 29.700 0.027 0.000 0.990 193 E HN 0.749 nan 8.360 nan 0.000 0.426 194 S N 2.183 117.885 115.700 0.003 0.000 2.380 194 S HA -0.307 4.163 4.470 -0.000 0.000 0.229 194 S C 1.963 176.652 174.600 0.148 0.000 1.043 194 S CA 2.086 60.314 58.200 0.047 0.000 1.038 194 S CB -1.030 62.160 63.200 -0.017 0.000 0.872 194 S HN 0.737 nan 8.310 nan 0.000 0.456 195 T N 1.812 116.465 114.554 0.165 0.000 2.665 195 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 195 T C 1.943 176.993 174.700 0.583 0.000 1.035 195 T CA 1.784 64.090 62.100 0.343 0.000 1.151 195 T CB -0.753 68.369 68.868 0.424 0.000 0.862 195 T HN 0.535 nan 8.240 nan 0.000 0.438 196 M N 1.077 120.946 119.600 0.448 0.000 2.236 196 M HA 0.099 4.579 4.480 -0.000 0.000 0.266 196 M C 2.440 178.950 176.300 0.349 0.000 1.070 196 M CA 1.146 56.691 55.300 0.407 0.000 1.137 196 M CB -0.874 31.938 32.600 0.353 0.000 1.378 196 M HN 0.169 nan 8.290 nan 0.000 0.426 197 N N 1.367 120.232 118.700 0.276 0.000 2.069 197 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 197 N C 1.450 177.098 175.510 0.231 0.000 1.031 197 N CA 1.691 54.873 53.050 0.220 0.000 0.852 197 N CB -0.095 38.483 38.487 0.152 0.000 1.018 197 N HN 0.412 nan 8.380 nan 0.000 0.423 198 E N -1.301 119.073 120.200 0.289 0.000 2.110 198 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 198 E C 1.646 178.461 176.600 0.359 0.000 0.988 198 E CA 0.889 57.489 56.400 0.334 0.000 0.804 198 E CB -0.205 29.731 29.700 0.395 0.000 0.745 198 E HN 0.462 nan 8.360 nan 0.000 0.458 199 Y N 1.172 121.620 120.300 0.248 0.000 2.163 199 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 199 Y C 1.921 177.806 175.900 -0.024 0.000 1.136 199 Y CA 1.242 59.306 58.100 -0.061 0.000 1.147 199 Y CB -0.077 38.163 38.460 -0.366 0.000 0.987 199 Y HN -0.030 nan 8.280 nan 0.000 0.509 200 I N 0.934 121.491 120.570 -0.022 0.000 2.286 200 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 200 I C 2.375 178.440 176.117 -0.086 0.000 1.115 200 I CA 1.747 62.990 61.300 -0.095 0.000 1.392 200 I CB -1.438 36.615 38.000 0.088 0.000 1.065 200 I HN 0.430 nan 8.210 nan 0.000 0.418 201 E N 0.599 120.803 120.200 0.006 0.000 2.267 201 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 201 E C 1.304 177.902 176.600 -0.004 0.000 0.998 201 E CA 0.919 57.338 56.400 0.031 0.000 0.830 201 E CB 0.252 30.007 29.700 0.091 0.000 0.751 201 E HN 0.428 nan 8.360 nan 0.000 0.491 202 Q N 0.256 120.015 119.800 -0.069 0.000 2.188 202 Q HA 0.140 4.480 4.340 -0.000 0.000 0.212 202 Q C -0.414 175.485 176.000 -0.168 0.000 0.846 202 Q CA 0.085 55.845 55.803 -0.072 0.000 0.989 202 Q CB 0.820 29.550 28.738 -0.012 0.000 1.114 202 Q HN 0.041 nan 8.270 nan 0.000 0.488 203 R N 0.596 120.967 120.500 -0.214 0.000 2.664 203 R HA 0.428 4.768 4.340 -0.000 0.000 0.286 203 R C -0.022 176.220 176.300 -0.097 0.000 0.967 203 R CA -0.740 55.237 56.100 -0.205 0.000 0.933 203 R CB 1.286 31.405 30.300 -0.301 0.000 1.146 203 R HN -0.069 nan 8.270 nan 0.000 0.468 204 K N 2.488 122.849 120.400 -0.064 0.000 2.380 204 K HA 0.082 4.402 4.320 -0.000 0.000 0.267 204 K C -1.292 175.295 176.600 -0.023 0.000 0.990 204 K CA -0.854 55.414 56.287 -0.031 0.000 0.946 204 K CB 0.406 32.895 32.500 -0.019 0.000 0.937 204 K HN 0.329 nan 8.250 nan 0.000 0.491 205 P HA 0.031 nan 4.420 nan 0.000 0.258 205 P C -0.788 176.511 177.300 -0.001 0.000 1.319 205 P CA 0.022 63.121 63.100 -0.003 0.000 0.785 205 P CB -0.504 31.199 31.700 0.004 0.000 1.252 206 c N 1.287 119.883 118.600 -0.008 0.000 3.899 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.297 206 c C 1.120 175.216 174.090 0.011 0.000 1.371 206 c CA 0.899 57.227 56.329 -0.001 0.000 2.088 206 c CB -3.093 39.417 42.510 0.000 0.000 1.346 206 c HN 0.533 nan 8.230 nan 0.000 0.658 207 D N -0.634 119.776 120.400 0.016 0.000 2.469 207 D HA 0.153 4.793 4.640 -0.000 0.000 0.215 207 D C 0.501 176.822 176.300 0.035 0.000 1.154 207 D CA 0.751 54.765 54.000 0.024 0.000 0.832 207 D CB 0.149 40.963 40.800 0.023 0.000 1.008 207 D HN 0.701 nan 8.370 nan 0.000 0.506 208 T N -1.684 112.893 114.554 0.038 0.000 2.916 208 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 208 T C -0.020 174.712 174.700 0.054 0.000 1.064 208 T CA -0.921 61.211 62.100 0.054 0.000 1.011 208 T CB 2.427 71.337 68.868 0.071 0.000 1.152 208 T HN 0.246 nan 8.240 nan 0.000 0.510 209 M N -0.387 119.250 119.600 0.061 0.000 2.603 209 M HA 0.589 5.069 4.480 -0.000 0.000 0.275 209 M C -1.613 174.725 176.300 0.064 0.000 1.226 209 M CA -1.108 54.228 55.300 0.060 0.000 0.870 209 M CB 2.305 34.933 32.600 0.046 0.000 1.716 209 M HN 0.693 nan 8.290 nan 0.000 0.482 210 K N 2.205 122.644 120.400 0.065 0.000 2.201 210 K HA 0.683 5.003 4.320 -0.000 0.000 0.278 210 K C -1.220 175.403 176.600 0.037 0.000 1.027 210 K CA -0.597 55.724 56.287 0.057 0.000 0.909 210 K CB 1.286 33.828 32.500 0.068 0.000 1.062 210 K HN 0.699 nan 8.250 nan 0.000 0.465 211 V N 0.312 120.241 119.914 0.024 0.000 2.823 211 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 211 V C 0.166 176.264 176.094 0.008 0.000 1.072 211 V CA -0.092 62.217 62.300 0.014 0.000 0.937 211 V CB 0.771 32.599 31.823 0.009 0.000 1.013 211 V HN 1.093 nan 8.190 nan 0.000 0.430 212 G N 1.649 110.452 108.800 0.006 0.000 2.855 212 G HA2 0.336 4.296 3.960 -0.000 0.000 0.352 212 G HA3 0.336 4.296 3.960 -0.000 0.000 0.352 212 G C 0.213 175.116 174.900 0.005 0.000 1.415 212 G CA 0.014 45.118 45.100 0.006 0.000 0.871 212 G HN 2.039 nan 8.290 nan 0.000 0.543 213 G N -0.546 108.257 108.800 0.006 0.000 2.543 213 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 213 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 213 G C 0.035 174.928 174.900 -0.012 0.000 1.310 213 G CA -0.192 44.906 45.100 -0.003 0.000 1.025 213 G HN 0.854 nan 8.290 nan 0.000 0.502 214 N N -0.861 117.819 118.700 -0.034 0.000 2.513 214 N HA 0.216 4.956 4.740 -0.000 0.000 0.274 214 N C 1.010 176.478 175.510 -0.069 0.000 1.189 214 N CA -0.693 52.314 53.050 -0.072 0.000 0.975 214 N CB 1.689 40.113 38.487 -0.106 0.000 1.157 214 N HN 0.112 nan 8.380 nan 0.000 0.465 215 L N 0.343 121.480 121.223 -0.143 0.000 2.313 215 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 215 L C 0.531 177.288 176.870 -0.188 0.000 1.119 215 L CA 1.260 56.013 54.840 -0.146 0.000 0.809 215 L CB -0.650 41.157 42.059 -0.420 0.000 0.933 215 L HN 0.681 nan 8.230 nan 0.000 0.449 216 D N -3.923 116.303 120.400 -0.291 0.000 2.759 216 D HA 0.419 5.059 4.640 -0.000 0.000 0.321 216 D C -0.888 175.287 176.300 -0.207 0.000 1.267 216 D CA -0.723 53.136 54.000 -0.235 0.000 0.933 216 D CB 1.042 41.617 40.800 -0.374 0.000 1.431 216 D HN -0.247 nan 8.370 nan 0.000 0.504 217 S N -0.968 114.626 115.700 -0.176 0.000 2.672 217 S HA 0.671 5.141 4.470 -0.000 0.000 0.291 217 S C -0.556 173.929 174.600 -0.192 0.000 1.145 217 S CA -0.952 57.144 58.200 -0.174 0.000 1.013 217 S CB 1.398 64.523 63.200 -0.124 0.000 1.017 217 S HN 0.685 nan 8.310 nan 0.000 0.487 218 K N 1.083 121.337 120.400 -0.244 0.000 2.210 218 K HA 0.881 5.201 4.320 -0.000 0.000 0.256 218 K C -0.392 175.999 176.600 -0.349 0.000 0.854 218 K CA -1.231 54.896 56.287 -0.267 0.000 0.706 218 K CB 0.692 33.029 32.500 -0.271 0.000 1.474 218 K HN 0.660 nan 8.250 nan 0.000 0.371 219 G N -0.553 108.006 108.800 -0.401 0.000 2.608 219 G HA2 0.535 4.494 3.960 -0.000 0.000 0.291 219 G HA3 0.535 4.494 3.960 -0.000 0.000 0.291 219 G C -2.080 172.504 174.900 -0.527 0.000 1.425 219 G CA -0.691 44.090 45.100 -0.531 0.000 0.787 219 G HN 0.289 nan 8.290 nan 0.000 0.484 220 Y N -0.444 119.524 120.300 -0.554 0.000 2.387 220 Y HA 0.725 5.275 4.550 -0.000 0.000 0.330 220 Y C 0.901 176.411 175.900 -0.650 0.000 1.133 220 Y CA -0.700 57.017 58.100 -0.640 0.000 1.152 220 Y CB 2.085 39.994 38.460 -0.919 0.000 1.215 220 Y HN 0.756 nan 8.280 nan 0.000 0.466 221 G N 1.984 110.812 108.800 0.047 0.000 2.605 221 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 221 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 221 G C -1.486 173.774 174.900 0.601 0.000 1.304 221 G CA -0.880 44.429 45.100 0.348 0.000 0.941 221 G HN 0.375 nan 8.290 nan 0.000 0.475 222 I N 1.283 122.153 120.570 0.500 0.000 2.416 222 I HA 0.454 4.623 4.170 -0.000 0.000 0.288 222 I C 0.746 176.947 176.117 0.141 0.000 1.051 222 I CA -0.628 60.839 61.300 0.278 0.000 1.375 222 I CB 0.745 38.838 38.000 0.155 0.000 1.407 222 I HN 0.514 nan 8.210 nan 0.000 0.516 223 A N 5.747 128.559 122.820 -0.012 0.000 2.337 223 A HA 0.861 5.181 4.320 -0.000 0.000 0.329 223 A C 0.076 177.525 177.584 -0.225 0.000 1.146 223 A CA -0.356 51.514 52.037 -0.277 0.000 0.800 223 A CB 1.123 19.813 19.000 -0.515 0.000 1.220 223 A HN 0.790 nan 8.150 nan 0.000 0.472 224 T N -0.266 114.133 114.554 -0.259 0.000 2.896 224 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 224 T C -3.191 171.373 174.700 -0.227 0.000 1.108 224 T CA -2.051 59.928 62.100 -0.201 0.000 1.004 224 T CB 1.411 70.193 68.868 -0.142 0.000 1.159 224 T HN 0.300 nan 8.240 nan 0.000 0.499 225 P HA 0.259 nan 4.420 nan 0.000 0.267 225 P C -0.419 176.781 177.300 -0.166 0.000 1.200 225 P CA -0.445 62.539 63.100 -0.192 0.000 0.772 225 P CB 0.327 31.935 31.700 -0.153 0.000 0.855 226 K N 2.256 122.555 120.400 -0.169 0.000 2.511 226 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 226 K C 1.301 177.845 176.600 -0.093 0.000 1.008 226 K CA 1.643 57.854 56.287 -0.128 0.000 1.050 226 K CB -1.169 31.260 32.500 -0.118 0.000 0.889 226 K HN 0.723 nan 8.250 nan 0.000 0.484 227 G N 2.384 111.139 108.800 -0.074 0.000 2.198 227 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 227 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 227 G C 0.122 174.987 174.900 -0.058 0.000 1.025 227 G CA 0.577 45.644 45.100 -0.056 0.000 0.769 227 G HN 0.743 nan 8.290 nan 0.000 0.507 228 S N -0.408 115.248 115.700 -0.072 0.000 2.580 228 S HA 0.559 5.028 4.470 -0.000 0.000 0.274 228 S C 2.011 176.577 174.600 -0.056 0.000 1.329 228 S CA 0.786 58.942 58.200 -0.074 0.000 1.036 228 S CB 1.012 64.154 63.200 -0.097 0.000 0.919 228 S HN 1.436 nan 8.310 nan 0.000 0.515 229 S N 4.823 120.492 115.700 -0.051 0.000 2.383 229 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 229 S C 1.895 176.478 174.600 -0.029 0.000 1.026 229 S CA 0.896 59.076 58.200 -0.034 0.000 0.981 229 S CB -0.842 62.340 63.200 -0.029 0.000 0.818 229 S HN 0.731 nan 8.310 nan 0.000 0.472 230 L N 1.805 122.998 121.223 -0.051 0.000 2.261 230 L HA -0.054 4.285 4.340 -0.000 0.000 0.216 230 L C 2.885 179.748 176.870 -0.012 0.000 1.114 230 L CA 0.902 55.718 54.840 -0.040 0.000 0.777 230 L CB -1.353 40.640 42.059 -0.111 0.000 0.910 230 L HN 0.553 nan 8.230 nan 0.000 0.440 231 G N 0.533 109.317 108.800 -0.026 0.000 2.553 231 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.218 231 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.218 231 G C 1.295 176.202 174.900 0.012 0.000 1.195 231 G CA 1.463 46.555 45.100 -0.013 0.000 0.779 231 G HN 0.428 nan 8.290 nan 0.000 0.577 232 N N 1.142 119.848 118.700 0.011 0.000 2.043 232 N HA -0.045 4.695 4.740 -0.000 0.000 0.193 232 N C 2.435 177.964 175.510 0.032 0.000 1.037 232 N CA 2.290 55.352 53.050 0.020 0.000 0.851 232 N CB -0.564 37.932 38.487 0.016 0.000 1.027 232 N HN 0.300 nan 8.380 nan 0.000 0.422 233 A N -0.074 122.771 122.820 0.042 0.000 1.908 233 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 233 A C 2.470 180.094 177.584 0.066 0.000 1.181 233 A CA 1.761 53.834 52.037 0.060 0.000 0.627 233 A CB -0.978 18.074 19.000 0.086 0.000 0.818 233 A HN 0.221 nan 8.150 nan 0.000 0.445 234 V N 0.668 120.626 119.914 0.072 0.000 2.407 234 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 234 V C 2.419 178.545 176.094 0.053 0.000 1.055 234 V CA 2.312 64.656 62.300 0.074 0.000 1.049 234 V CB -1.046 30.821 31.823 0.073 0.000 0.662 234 V HN 0.770 nan 8.190 nan 0.000 0.455 235 N N 0.188 118.918 118.700 0.050 0.000 2.188 235 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 235 N C 1.652 177.181 175.510 0.031 0.000 1.018 235 N CA 1.437 54.517 53.050 0.050 0.000 0.858 235 N CB -0.240 38.275 38.487 0.046 0.000 0.989 235 N HN 0.447 nan 8.380 nan 0.000 0.426 236 L N -0.397 120.839 121.223 0.022 0.000 2.141 236 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 236 L C 2.417 179.272 176.870 -0.025 0.000 1.094 236 L CA 1.034 55.877 54.840 0.006 0.000 0.763 236 L CB -0.593 41.474 42.059 0.013 0.000 0.908 236 L HN 0.222 nan 8.230 nan 0.000 0.437 237 A N -0.151 122.651 122.820 -0.030 0.000 1.902 237 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 237 A C 2.344 179.857 177.584 -0.118 0.000 1.181 237 A CA 1.649 53.619 52.037 -0.112 0.000 0.623 237 A CB -0.779 18.188 19.000 -0.056 0.000 0.818 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N -0.345 119.552 119.914 -0.028 0.000 2.407 238 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 238 V C 2.512 178.613 176.094 0.010 0.000 1.055 238 V CA 1.852 64.163 62.300 0.018 0.000 1.049 238 V CB -0.743 31.141 31.823 0.101 0.000 0.662 238 V HN 0.473 nan 8.190 nan 0.000 0.455 239 L N -0.004 121.219 121.223 -0.001 0.000 2.017 239 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 239 L C 2.424 179.277 176.870 -0.028 0.000 1.073 239 L CA 2.020 56.858 54.840 -0.003 0.000 0.745 239 L CB -0.903 41.156 42.059 -0.000 0.000 0.894 239 L HN 0.297 nan 8.230 nan 0.000 0.432 240 K N -0.885 119.473 120.400 -0.070 0.000 2.057 240 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 240 K C 2.120 178.661 176.600 -0.099 0.000 1.049 240 K CA 1.171 57.402 56.287 -0.093 0.000 0.931 240 K CB -0.125 32.281 32.500 -0.158 0.000 0.714 240 K HN 0.059 nan 8.250 nan 0.000 0.440 241 L N 1.125 122.266 121.223 -0.137 0.000 2.042 241 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 241 L C 2.560 179.425 176.870 -0.010 0.000 1.076 241 L CA 1.790 56.578 54.840 -0.088 0.000 0.749 241 L CB -1.159 40.846 42.059 -0.089 0.000 0.893 241 L HN 0.252 nan 8.230 nan 0.000 0.432 242 S N -0.828 114.878 115.700 0.011 0.000 2.348 242 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 242 S C 1.886 176.500 174.600 0.023 0.000 1.033 242 S CA 1.509 59.732 58.200 0.038 0.000 1.010 242 S CB -0.159 63.067 63.200 0.043 0.000 0.891 242 S HN 0.538 nan 8.310 nan 0.000 0.442 243 E N 0.209 120.414 120.200 0.008 0.000 2.268 243 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 243 E C 2.130 178.736 176.600 0.010 0.000 0.995 243 E CA 0.857 57.261 56.400 0.007 0.000 0.836 243 E CB -0.055 29.645 29.700 0.001 0.000 0.763 243 E HN 0.663 nan 8.360 nan 0.000 0.491 244 Q N -0.928 118.877 119.800 0.008 0.000 2.425 244 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 244 Q C 1.094 177.109 176.000 0.026 0.000 0.933 244 Q CA 0.445 56.258 55.803 0.017 0.000 0.939 244 Q CB 0.796 29.544 28.738 0.017 0.000 1.044 244 Q HN 0.387 nan 8.270 nan 0.000 0.513 245 G N 1.154 109.972 108.800 0.030 0.000 2.159 245 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 245 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 245 G C 0.582 175.514 174.900 0.053 0.000 0.977 245 G CA 0.486 45.611 45.100 0.042 0.000 0.652 245 G HN 0.392 nan 8.290 nan 0.000 0.531 246 L N 0.319 121.570 121.223 0.046 0.000 2.056 246 L HA 0.215 4.555 4.340 -0.000 0.000 0.207 246 L C 2.759 179.672 176.870 0.071 0.000 1.078 246 L CA 2.330 57.199 54.840 0.049 0.000 0.749 246 L CB -0.265 41.812 42.059 0.031 0.000 0.901 246 L HN 0.378 nan 8.230 nan 0.000 0.433 247 L N -0.447 120.831 121.223 0.093 0.000 2.083 247 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 247 L C 2.269 179.270 176.870 0.218 0.000 1.083 247 L CA 1.613 56.558 54.840 0.176 0.000 0.752 247 L CB -0.829 41.356 42.059 0.209 0.000 0.899 247 L HN 0.390 nan 8.230 nan 0.000 0.433 248 D N 0.349 120.838 120.400 0.148 0.000 2.117 248 D HA -0.229 4.410 4.640 -0.000 0.000 0.198 248 D C 2.201 178.595 176.300 0.158 0.000 0.982 248 D CA 1.261 55.342 54.000 0.136 0.000 0.828 248 D CB 0.112 40.966 40.800 0.089 0.000 0.967 248 D HN 0.073 nan 8.370 nan 0.000 0.464 249 K N -0.274 120.205 120.400 0.132 0.000 2.057 249 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 249 K C 2.214 178.914 176.600 0.168 0.000 1.049 249 K CA 0.855 57.215 56.287 0.121 0.000 0.931 249 K CB -0.104 32.444 32.500 0.080 0.000 0.714 249 K HN 0.212 nan 8.250 nan 0.000 0.440 250 L N 0.602 121.948 121.223 0.206 0.000 2.141 250 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 250 L C 2.471 179.706 176.870 0.608 0.000 1.094 250 L CA 0.910 55.936 54.840 0.310 0.000 0.763 250 L CB -0.345 41.724 42.059 0.017 0.000 0.908 250 L HN 0.137 nan 8.230 nan 0.000 0.437 251 K N 0.710 121.432 120.400 0.537 0.000 2.026 251 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 251 K C 1.872 178.711 176.600 0.398 0.000 1.048 251 K CA 1.470 57.999 56.287 0.403 0.000 0.929 251 K CB -0.110 32.464 32.500 0.125 0.000 0.713 251 K HN 0.201 nan 8.250 nan 0.000 0.439 252 N N 0.626 119.516 118.700 0.316 0.000 2.188 252 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 252 N C 1.544 177.183 175.510 0.215 0.000 1.018 252 N CA 1.008 54.241 53.050 0.305 0.000 0.858 252 N CB -0.166 38.462 38.487 0.235 0.000 0.989 252 N HN 0.312 nan 8.380 nan 0.000 0.426 253 K N 0.047 120.532 120.400 0.142 0.000 2.032 253 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 253 K C 1.307 177.763 176.600 -0.240 0.000 1.048 253 K CA 1.319 57.542 56.287 -0.108 0.000 0.927 253 K CB -0.116 32.240 32.500 -0.240 0.000 0.712 253 K HN 0.177 nan 8.250 nan 0.000 0.441 254 W N -1.092 120.348 121.300 0.234 0.000 3.077 254 W HA 0.108 4.768 4.660 -0.000 0.000 0.266 254 W C 1.767 178.282 176.519 -0.006 0.000 1.300 254 W CA -0.748 56.655 57.345 0.097 0.000 1.586 254 W CB 0.175 29.664 29.460 0.049 0.000 1.103 254 W HN 0.188 nan 8.180 nan 0.000 0.652 255 W N -1.868 119.442 121.300 0.017 0.000 3.305 255 W HA -0.025 4.634 4.660 -0.000 0.000 0.252 255 W C 1.599 177.904 176.519 -0.357 0.000 0.929 255 W CA 0.628 57.817 57.345 -0.260 0.000 2.186 255 W CB -1.071 27.908 29.460 -0.802 0.000 1.174 255 W HN -0.214 nan 8.180 nan 0.000 0.589 256 Y N 0.896 121.423 120.300 0.379 0.000 2.420 256 Y HA -0.062 4.487 4.550 -0.000 0.000 0.292 256 Y C 1.903 177.874 175.900 0.118 0.000 1.119 256 Y CA 0.683 58.905 58.100 0.204 0.000 1.229 256 Y CB -1.065 37.495 38.460 0.168 0.000 1.026 256 Y HN -0.092 nan 8.280 nan 0.000 0.554 257 D N 0.016 120.521 120.400 0.176 0.000 2.144 257 D HA -0.095 4.544 4.640 -0.000 0.000 0.200 257 D C 1.761 178.076 176.300 0.026 0.000 0.978 257 D CA 1.094 55.138 54.000 0.074 0.000 0.833 257 D CB 0.067 40.868 40.800 0.003 0.000 0.961 257 D HN 0.062 nan 8.370 nan 0.000 0.470 258 K N 0.490 120.899 120.400 0.016 0.000 2.418 258 K HA 0.135 4.454 4.320 -0.000 0.000 0.195 258 K C 0.980 177.586 176.600 0.010 0.000 1.035 258 K CA -0.011 56.276 56.287 0.000 0.000 1.003 258 K CB -0.229 32.288 32.500 0.028 0.000 0.793 258 K HN 0.046 nan 8.250 nan 0.000 0.494 259 G N 2.056 110.877 108.800 0.036 0.000 2.163 259 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.239 259 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.239 259 G C 0.270 175.172 174.900 0.003 0.000 1.148 259 G CA 0.059 45.174 45.100 0.025 0.000 0.880 259 G HN 0.295 nan 8.290 nan 0.000 0.466 260 E N 0.682 120.867 120.200 -0.026 0.000 2.511 260 E HA 0.028 4.378 4.350 -0.000 0.000 0.209 260 E C 0.820 177.414 176.600 -0.010 0.000 0.986 260 E CA -0.030 56.358 56.400 -0.021 0.000 0.974 260 E CB 0.614 30.291 29.700 -0.039 0.000 1.030 260 E HN 0.462 nan 8.360 nan 0.000 0.490 261 c N 1.981 120.579 118.600 -0.004 0.000 2.336 261 c HA 0.443 5.013 4.570 -0.000 0.000 0.332 261 c C 0.996 175.099 174.090 0.021 0.000 1.375 261 c CA -0.450 55.883 56.329 0.007 0.000 1.785 261 c CB -1.420 41.094 42.510 0.007 0.000 2.407 261 c HN 0.470 nan 8.230 nan 0.000 0.562 262 G N 2.605 111.418 108.800 0.022 0.000 3.293 262 G HA2 0.089 4.049 3.960 -0.000 0.000 0.683 262 G HA3 0.089 4.049 3.960 -0.000 0.000 0.683 262 G C 0.239 175.160 174.900 0.034 0.000 1.352 262 G CA 0.501 45.616 45.100 0.026 0.000 1.179 262 G HN 1.951 nan 8.290 nan 0.000 0.590 263 S N 0.000 115.720 115.700 0.033 0.000 2.498 263 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 263 S CA 0.000 58.220 58.200 0.033 0.000 1.107 263 S CB 0.000 63.212 63.200 0.021 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517