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 3gpw_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.887 68.868 0.031 0.000 0.612 2 S N 2.559 118.279 115.700 0.034 0.000 2.733 2 S HA 0.803 5.273 4.470 0.000 0.000 0.294 2 S C -0.543 174.066 174.600 0.015 0.000 1.149 2 S CA -0.818 57.399 58.200 0.030 0.000 1.034 2 S CB 0.508 63.730 63.200 0.037 0.000 1.015 2 S HN 0.747 nan 8.310 nan 0.000 0.486 3 I N 0.799 121.375 120.570 0.010 0.000 2.802 3 I HA 0.826 4.996 4.170 0.000 0.000 0.298 3 I C -0.964 175.155 176.117 0.003 0.000 1.176 3 I CA -1.245 60.062 61.300 0.010 0.000 1.025 3 I CB 2.184 40.195 38.000 0.019 0.000 1.243 3 I HN 0.734 nan 8.210 nan 0.000 0.424 4 M N 3.582 123.190 119.600 0.014 0.000 2.603 4 M HA 0.935 5.415 4.480 0.000 0.000 0.275 4 M C -1.971 174.368 176.300 0.066 0.000 1.226 4 M CA -0.646 54.673 55.300 0.032 0.000 0.870 4 M CB 2.393 35.011 32.600 0.030 0.000 1.716 4 M HN 0.819 nan 8.290 nan 0.000 0.482 5 A N 1.609 124.488 122.820 0.099 0.000 2.398 5 A HA 0.835 5.155 4.320 0.000 0.000 0.301 5 A C -1.420 176.287 177.584 0.204 0.000 1.041 5 A CA -0.738 51.376 52.037 0.128 0.000 0.711 5 A CB 1.937 20.996 19.000 0.099 0.000 1.240 5 A HN 0.770 nan 8.150 nan 0.000 0.420 6 V N 2.209 122.274 119.914 0.252 0.000 2.525 6 V HA 0.557 4.677 4.120 0.000 0.000 0.299 6 V C 0.464 176.786 176.094 0.380 0.000 1.034 6 V CA -0.259 62.252 62.300 0.352 0.000 0.863 6 V CB 1.672 33.756 31.823 0.435 0.000 0.999 6 V HN 1.109 nan 8.190 nan 0.000 0.423 7 T N 2.539 117.312 114.554 0.363 0.000 2.910 7 T HA 0.777 5.127 4.350 0.000 0.000 0.293 7 T C -0.530 174.444 174.700 0.456 0.000 1.015 7 T CA -0.194 62.112 62.100 0.343 0.000 1.094 7 T CB 1.077 70.070 68.868 0.208 0.000 0.968 7 T HN 0.797 nan 8.240 nan 0.000 0.521 8 F N -1.070 118.954 119.950 0.123 0.000 2.869 8 F HA 0.600 5.127 4.527 0.000 0.000 0.325 8 F C -0.136 175.697 175.800 0.054 0.000 1.184 8 F CA -1.908 56.132 58.000 0.066 0.000 0.951 8 F CB 1.310 40.333 39.000 0.040 0.000 1.421 8 F HN 0.639 nan 8.300 nan 0.000 0.501 9 K N 2.381 122.809 120.400 0.047 0.000 2.264 9 K HA -0.116 4.204 4.320 0.000 0.000 0.262 9 K C 0.799 177.213 176.600 -0.310 0.000 1.247 9 K CA 0.061 56.298 56.287 -0.083 0.000 1.248 9 K CB 0.202 32.739 32.500 0.063 0.000 0.825 9 K HN 0.647 nan 8.250 nan 0.000 0.468 10 K N 3.498 123.825 120.400 -0.123 0.000 3.032 10 K HA -0.148 4.172 4.320 0.000 0.000 0.233 10 K C 0.187 176.734 176.600 -0.089 0.000 0.779 10 K CA 0.984 57.226 56.287 -0.074 0.000 0.962 10 K CB -0.683 31.791 32.500 -0.044 0.000 0.823 10 K HN 0.786 nan 8.250 nan 0.000 0.444 11 G N -1.142 107.094 108.800 -0.940 0.000 3.364 11 G HA2 0.426 4.386 3.960 0.000 0.000 0.191 11 G HA3 0.426 4.386 3.960 0.000 0.000 0.191 11 G C -0.898 173.872 174.900 -0.216 0.000 1.352 11 G CA 0.021 44.926 45.100 -0.325 0.000 0.758 11 G HN 0.171 nan 8.290 nan 0.000 0.730 12 V N -0.018 119.988 119.914 0.154 0.000 3.147 12 V HA 0.645 4.765 4.120 0.000 0.000 0.299 12 V C -1.655 174.675 176.094 0.393 0.000 1.302 12 V CA -0.837 61.692 62.300 0.383 0.000 1.015 12 V CB 2.067 34.033 31.823 0.240 0.000 1.086 12 V HN 0.523 nan 8.190 nan 0.000 0.437 13 I N 5.283 126.038 120.570 0.309 0.000 2.608 13 I HA 0.511 4.681 4.170 0.000 0.000 0.295 13 I C -1.296 174.877 176.117 0.094 0.000 1.049 13 I CA -0.826 60.555 61.300 0.136 0.000 1.063 13 I CB 1.968 39.987 38.000 0.032 0.000 1.248 13 I HN 0.372 nan 8.210 nan 0.000 0.424 14 L N 3.932 125.172 121.223 0.029 0.000 2.331 14 L HA 0.862 5.202 4.340 0.000 0.000 0.275 14 L C 0.335 177.213 176.870 0.013 0.000 1.022 14 L CA -0.025 54.837 54.840 0.037 0.000 0.812 14 L CB 1.840 43.923 42.059 0.039 0.000 1.257 14 L HN 0.736 nan 8.230 nan 0.000 0.435 15 G N 0.592 109.407 108.800 0.025 0.000 2.696 15 G HA2 0.891 4.851 3.960 0.000 0.000 0.295 15 G HA3 0.891 4.851 3.960 0.000 0.000 0.295 15 G C -1.981 172.927 174.900 0.013 0.000 1.398 15 G CA -0.108 44.995 45.100 0.007 0.000 0.920 15 G HN 0.852 nan 8.290 nan 0.000 0.492 16 A N 0.877 123.701 122.820 0.007 0.000 2.597 16 A HA 0.686 5.006 4.320 0.000 0.000 0.292 16 A C -1.291 176.294 177.584 0.001 0.000 1.057 16 A CA -0.620 51.424 52.037 0.011 0.000 0.674 16 A CB 1.342 20.362 19.000 0.032 0.000 1.278 16 A HN 0.992 nan 8.150 nan 0.000 0.416 17 D N 0.662 121.062 120.400 0.001 0.000 2.302 17 D HA 0.596 5.236 4.640 0.000 0.000 0.248 17 D C 0.881 177.181 176.300 0.000 0.000 1.094 17 D CA 0.336 54.332 54.000 -0.007 0.000 0.897 17 D CB 1.573 42.369 40.800 -0.007 0.000 1.200 17 D HN 0.905 nan 8.370 nan 0.000 0.429 18 L N -0.160 120.985 121.223 -0.130 0.000 2.047 18 L HA -0.155 4.185 4.340 0.000 0.000 0.499 18 L C 0.467 177.311 176.870 -0.042 0.000 0.951 18 L CA 0.447 55.204 54.840 -0.139 0.000 3.296 18 L CB -1.071 40.742 42.059 -0.410 0.000 0.773 18 L HN 0.840 nan 8.230 nan 0.000 0.799 19 R N 0.533 121.025 120.500 -0.013 0.000 8.029 19 R HA 0.185 4.525 4.340 0.000 0.000 0.243 19 R C -1.450 174.841 176.300 -0.016 0.000 0.840 19 R CA 0.599 56.684 56.100 -0.025 0.000 1.956 19 R CB -0.191 30.091 30.300 -0.030 0.000 1.141 19 R HN 0.419 nan 8.270 nan 0.000 0.963 20 T N 0.949 115.486 114.554 -0.028 0.000 2.841 20 T HA 0.679 5.029 4.350 0.000 0.000 0.285 20 T C -0.106 174.574 174.700 -0.032 0.000 0.991 20 T CA -0.124 61.969 62.100 -0.013 0.000 0.966 20 T CB 1.842 70.710 68.868 -0.001 0.000 0.962 20 T HN 0.661 nan 8.240 nan 0.000 0.438 21 T N -0.953 113.596 114.554 -0.009 0.000 2.924 21 T HA 0.783 5.133 4.350 0.000 0.000 0.291 21 T C -0.263 174.461 174.700 0.039 0.000 1.045 21 T CA -0.903 61.193 62.100 -0.006 0.000 1.015 21 T CB 1.724 70.593 68.868 0.002 0.000 1.103 21 T HN 0.892 nan 8.240 nan 0.000 0.496 22 T N -0.808 113.794 114.554 0.079 0.000 3.068 22 T HA 0.673 5.023 4.350 0.000 0.000 0.364 22 T C 0.867 175.634 174.700 0.112 0.000 1.161 22 T CA -0.119 62.041 62.100 0.100 0.000 1.155 22 T CB 0.206 69.156 68.868 0.137 0.000 1.060 22 T HN 1.843 nan 8.240 nan 0.000 0.513 23 G N 2.679 111.526 108.800 0.077 0.000 2.509 23 G HA2 -0.008 3.952 3.960 0.000 0.000 0.259 23 G HA3 -0.008 3.952 3.960 0.000 0.000 0.259 23 G C 0.960 175.907 174.900 0.078 0.000 1.169 23 G CA -0.057 45.087 45.100 0.073 0.000 0.953 23 G HN 1.591 nan 8.290 nan 0.000 0.563 24 A N -0.960 121.914 122.820 0.090 0.000 2.251 24 A HA 0.536 4.856 4.320 0.000 0.000 0.209 24 A C 0.803 178.453 177.584 0.109 0.000 1.187 24 A CA 1.365 53.451 52.037 0.081 0.000 0.823 24 A CB -0.120 18.923 19.000 0.071 0.000 0.846 24 A HN 1.522 nan 8.150 nan 0.000 0.486 25 Y N 1.031 121.338 120.300 0.012 0.000 2.319 25 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 25 Y C 0.068 175.975 175.900 0.011 0.000 1.133 25 Y CA -1.416 56.690 58.100 0.010 0.000 1.265 25 Y CB 0.459 38.924 38.460 0.009 0.000 1.218 25 Y HN 0.132 nan 8.280 nan 0.000 0.508 26 I N 7.621 127.722 120.570 -0.783 0.000 2.294 26 I HA 0.145 4.315 4.170 0.000 0.000 0.295 26 I C 0.991 176.590 176.117 -0.864 0.000 1.098 26 I CA 0.098 61.047 61.300 -0.585 0.000 1.277 26 I CB 0.535 38.304 38.000 -0.385 0.000 1.434 26 I HN 0.892 nan 8.210 nan 0.000 0.498 27 A N 5.877 128.451 122.820 -0.409 0.000 1.968 27 A HA -0.065 4.255 4.320 0.000 0.000 0.217 27 A C 1.004 178.533 177.584 -0.091 0.000 1.169 27 A CA 1.189 53.145 52.037 -0.135 0.000 0.638 27 A CB -0.071 18.962 19.000 0.055 0.000 0.812 27 A HN 0.709 nan 8.150 nan 0.000 0.446 28 N N -1.040 117.599 118.700 -0.102 0.000 2.397 28 N HA 0.213 4.953 4.740 0.000 0.000 0.291 28 N C 0.079 175.546 175.510 -0.072 0.000 1.065 28 N CA -0.444 52.571 53.050 -0.058 0.000 0.884 28 N CB 1.385 39.861 38.487 -0.018 0.000 1.551 28 N HN 0.358 nan 8.380 nan 0.000 0.487 29 R N 1.362 121.824 120.500 -0.065 0.000 2.397 29 R HA 0.210 4.550 4.340 0.000 0.000 0.241 29 R C 0.262 176.542 176.300 -0.034 0.000 0.914 29 R CA 0.183 56.248 56.100 -0.059 0.000 1.071 29 R CB -0.105 30.154 30.300 -0.068 0.000 1.116 29 R HN 0.185 nan 8.270 nan 0.000 0.524 30 V N -2.151 117.751 119.914 -0.020 0.000 2.925 30 V HA 0.296 4.416 4.120 0.000 0.000 0.361 30 V C -0.127 175.970 176.094 0.005 0.000 1.361 30 V CA -0.704 61.592 62.300 -0.007 0.000 1.184 30 V CB 0.287 32.107 31.823 -0.004 0.000 1.245 30 V HN 0.034 nan 8.190 nan 0.000 0.575 31 T N 2.065 116.622 114.554 0.004 0.000 2.906 31 T HA 0.196 4.546 4.350 0.000 0.000 0.320 31 T C -0.203 174.516 174.700 0.031 0.000 1.088 31 T CA 0.976 63.086 62.100 0.017 0.000 1.120 31 T CB 0.875 69.751 68.868 0.015 0.000 1.000 31 T HN 0.655 nan 8.240 nan 0.000 0.550 32 D N 0.876 121.304 120.400 0.046 0.000 2.461 32 D HA 0.244 4.884 4.640 0.000 0.000 0.240 32 D C 0.475 176.823 176.300 0.081 0.000 1.094 32 D CA -0.625 53.416 54.000 0.069 0.000 0.868 32 D CB 0.652 41.503 40.800 0.085 0.000 1.062 32 D HN 0.359 nan 8.370 nan 0.000 0.530 33 K N 2.321 122.768 120.400 0.079 0.000 2.444 33 K HA 0.193 4.513 4.320 0.000 0.000 0.193 33 K C 0.294 176.967 176.600 0.122 0.000 1.024 33 K CA 0.171 56.508 56.287 0.083 0.000 1.077 33 K CB 0.459 32.996 32.500 0.061 0.000 0.833 33 K HN 0.359 nan 8.250 nan 0.000 0.517 34 L N 1.999 123.324 121.223 0.170 0.000 2.259 34 L HA 0.201 4.541 4.340 0.000 0.000 0.288 34 L C -0.341 176.752 176.870 0.371 0.000 1.051 34 L CA -0.310 54.701 54.840 0.286 0.000 0.824 34 L CB 1.061 43.285 42.059 0.275 0.000 1.206 34 L HN -0.077 nan 8.230 nan 0.000 0.429 35 T N 2.841 117.559 114.554 0.274 0.000 2.823 35 T HA 0.338 4.688 4.350 0.000 0.000 0.279 35 T C -0.061 174.519 174.700 -0.200 0.000 0.998 35 T CA -0.602 61.532 62.100 0.057 0.000 0.994 35 T CB 1.993 70.899 68.868 0.063 0.000 0.960 35 T HN 0.404 nan 8.240 nan 0.000 0.448 36 R N 2.691 122.736 120.500 -0.759 0.000 2.221 36 R HA 0.366 4.706 4.340 0.000 0.000 0.327 36 R C 0.683 176.695 176.300 -0.480 0.000 1.033 36 R CA -0.193 55.160 56.100 -1.246 0.000 0.887 36 R CB 0.578 29.881 30.300 -1.662 0.000 1.057 36 R HN 0.597 nan 8.270 nan 0.000 0.455 37 V N 0.472 120.234 119.914 -0.254 0.000 3.643 37 V HA 0.328 4.448 4.120 0.000 0.000 0.280 37 V C -0.092 176.034 176.094 0.054 0.000 1.351 37 V CA 0.091 62.367 62.300 -0.040 0.000 1.073 37 V CB -0.467 31.406 31.823 0.084 0.000 0.863 37 V HN 0.840 nan 8.190 nan 0.000 0.436 38 H N -1.100 117.897 119.070 -0.121 0.000 2.987 38 H HA 0.305 4.861 4.556 0.000 0.000 0.316 38 H C 0.178 175.526 175.328 0.033 0.000 1.380 38 H CA -0.099 55.934 56.048 -0.024 0.000 1.160 38 H CB 1.229 31.011 29.762 0.033 0.000 1.865 38 H HN -0.090 nan 8.280 nan 0.000 0.521 39 D N 1.315 121.503 120.400 -0.355 0.000 2.157 39 D HA -0.156 4.484 4.640 0.000 0.000 0.191 39 D C 0.168 176.638 176.300 0.282 0.000 1.004 39 D CA 1.625 55.597 54.000 -0.045 0.000 0.854 39 D CB 0.240 40.949 40.800 -0.151 0.000 0.936 39 D HN 0.358 nan 8.370 nan 0.000 0.446 40 K N -0.236 120.367 120.400 0.338 0.000 2.934 40 K HA 0.357 4.677 4.320 0.000 0.000 0.210 40 K C -0.371 176.500 176.600 0.452 0.000 1.122 40 K CA -0.065 56.472 56.287 0.417 0.000 1.033 40 K CB 1.351 34.063 32.500 0.353 0.000 0.779 40 K HN 0.048 nan 8.250 nan 0.000 0.459 41 I N 0.959 121.836 120.570 0.513 0.000 2.503 41 I HA 0.324 4.494 4.170 0.000 0.000 0.282 41 I C -1.200 175.193 176.117 0.460 0.000 1.059 41 I CA -0.698 60.856 61.300 0.423 0.000 1.081 41 I CB 0.897 39.064 38.000 0.278 0.000 1.210 41 I HN 0.030 nan 8.210 nan 0.000 0.450 42 W N 5.780 127.177 121.300 0.162 0.000 2.894 42 W HA 0.710 5.371 4.660 0.000 0.000 0.345 42 W C -0.118 176.470 176.519 0.116 0.000 1.152 42 W CA -0.638 56.793 57.345 0.144 0.000 1.089 42 W CB 1.410 30.939 29.460 0.115 0.000 1.454 42 W HN 0.577 nan 8.180 nan 0.000 0.589 43 C N -0.702 118.794 119.300 0.327 0.000 3.090 43 C HA 0.862 5.322 4.460 0.000 0.000 0.305 43 C C -0.747 174.320 174.990 0.128 0.000 1.292 43 C CA -1.062 58.028 59.018 0.119 0.000 1.482 43 C CB 0.798 28.498 27.740 -0.067 0.000 1.897 43 C HN 0.630 nan 8.230 nan 0.000 0.469 44 C N 2.165 121.490 119.300 0.043 0.000 2.351 44 C HA 0.743 5.203 4.460 0.000 0.000 0.326 44 C C 0.278 175.276 174.990 0.015 0.000 1.272 44 C CA -0.312 58.738 59.018 0.053 0.000 1.650 44 C CB 0.172 27.936 27.740 0.040 0.000 2.257 44 C HN 0.943 nan 8.230 nan 0.000 0.505 45 R N 2.123 122.648 120.500 0.041 0.000 2.393 45 R HA 0.680 5.020 4.340 0.000 0.000 0.310 45 R C -0.315 176.006 176.300 0.035 0.000 0.968 45 R CA 0.046 56.168 56.100 0.037 0.000 0.867 45 R CB 1.799 32.137 30.300 0.062 0.000 1.124 45 R HN 0.897 nan 8.270 nan 0.000 0.450 46 S N 0.797 116.514 115.700 0.028 0.000 2.588 46 S HA 0.883 5.353 4.470 0.000 0.000 0.275 46 S C 0.217 174.836 174.600 0.032 0.000 1.130 46 S CA -0.028 58.189 58.200 0.029 0.000 0.855 46 S CB 2.407 65.620 63.200 0.023 0.000 1.116 46 S HN 0.914 nan 8.310 nan 0.000 0.472 47 G N 1.513 110.332 108.800 0.032 0.000 2.601 47 G HA2 -0.023 3.937 3.960 0.000 0.000 0.224 47 G HA3 -0.023 3.937 3.960 0.000 0.000 0.224 47 G C 0.015 174.936 174.900 0.035 0.000 1.171 47 G CA -0.083 45.037 45.100 0.033 0.000 1.009 47 G HN 2.036 nan 8.290 nan 0.000 0.589 48 S N 1.386 117.109 115.700 0.038 0.000 2.505 48 S HA 0.590 5.060 4.470 0.000 0.000 0.276 48 S C 1.616 176.242 174.600 0.042 0.000 1.274 48 S CA 0.629 58.852 58.200 0.038 0.000 1.053 48 S CB 1.050 64.272 63.200 0.037 0.000 0.919 48 S HN 2.053 nan 8.310 nan 0.000 0.490 49 A N 5.640 128.483 122.820 0.039 0.000 1.898 49 A HA 0.144 4.464 4.320 0.000 0.000 0.216 49 A C 2.389 179.998 177.584 0.042 0.000 1.181 49 A CA 1.674 53.736 52.037 0.041 0.000 0.620 49 A CB -1.401 17.620 19.000 0.037 0.000 0.819 49 A HN 1.237 nan 8.150 nan 0.000 0.442 50 A N 0.157 122.999 122.820 0.037 0.000 1.877 50 A HA -0.188 4.132 4.320 0.000 0.000 0.216 50 A C 1.795 179.403 177.584 0.039 0.000 1.186 50 A CA 1.947 54.004 52.037 0.034 0.000 0.620 50 A CB -0.620 18.397 19.000 0.029 0.000 0.822 50 A HN 0.463 nan 8.150 nan 0.000 0.443 51 D N -0.307 120.118 120.400 0.043 0.000 2.097 51 D HA -0.129 4.511 4.640 0.000 0.000 0.195 51 D C 2.381 178.723 176.300 0.070 0.000 0.989 51 D CA 2.326 56.356 54.000 0.051 0.000 0.827 51 D CB -0.916 39.913 40.800 0.049 0.000 0.966 51 D HN 0.612 nan 8.370 nan 0.000 0.456 52 T N -1.146 113.454 114.554 0.076 0.000 2.788 52 T HA -0.187 4.163 4.350 0.000 0.000 0.268 52 T C 1.942 176.708 174.700 0.110 0.000 1.044 52 T CA 1.183 63.346 62.100 0.104 0.000 1.139 52 T CB -0.319 68.602 68.868 0.089 0.000 0.867 52 T HN 0.153 nan 8.240 nan 0.000 0.454 53 Q N 0.971 120.817 119.800 0.077 0.000 2.020 53 Q HA 0.062 4.402 4.340 0.000 0.000 0.202 53 Q C 2.917 178.951 176.000 0.057 0.000 0.982 53 Q CA 1.504 57.345 55.803 0.064 0.000 0.838 53 Q CB -0.527 28.238 28.738 0.045 0.000 0.899 53 Q HN 0.715 nan 8.270 nan 0.000 0.423 54 A N 1.074 123.923 122.820 0.048 0.000 1.908 54 A HA -0.205 4.115 4.320 0.000 0.000 0.218 54 A C 2.020 179.630 177.584 0.042 0.000 1.181 54 A CA 1.282 53.340 52.037 0.035 0.000 0.627 54 A CB -0.736 18.281 19.000 0.029 0.000 0.818 54 A HN 0.317 nan 8.150 nan 0.000 0.445 55 I N -0.432 120.181 120.570 0.071 0.000 2.142 55 I HA -0.281 3.889 4.170 0.000 0.000 0.240 55 I C 3.049 179.182 176.117 0.027 0.000 1.078 55 I CA 1.373 62.719 61.300 0.077 0.000 1.343 55 I CB -1.065 37.042 38.000 0.178 0.000 1.046 55 I HN 0.390 nan 8.210 nan 0.000 0.405 56 A N 0.956 123.847 122.820 0.119 0.000 1.883 56 A HA -0.269 4.051 4.320 0.000 0.000 0.217 56 A C 1.948 179.534 177.584 0.003 0.000 1.186 56 A CA 2.313 54.409 52.037 0.097 0.000 0.624 56 A CB -0.784 18.320 19.000 0.174 0.000 0.822 56 A HN 0.371 nan 8.150 nan 0.000 0.444 57 D N -0.016 120.398 120.400 0.023 0.000 2.133 57 D HA -0.156 4.484 4.640 0.000 0.000 0.195 57 D C 1.806 178.127 176.300 0.034 0.000 0.997 57 D CA 1.338 55.349 54.000 0.017 0.000 0.840 57 D CB -0.342 40.463 40.800 0.009 0.000 0.947 57 D HN 0.555 nan 8.370 nan 0.000 0.452 58 I N 0.117 120.704 120.570 0.028 0.000 2.286 58 I HA -0.191 3.979 4.170 0.000 0.000 0.245 58 I C 2.301 178.492 176.117 0.122 0.000 1.104 58 I CA 0.474 61.834 61.300 0.100 0.000 1.397 58 I CB -0.165 37.890 38.000 0.091 0.000 1.072 58 I HN -0.086 nan 8.210 nan 0.000 0.417 59 V N 0.750 120.604 119.914 -0.101 0.000 2.295 59 V HA -0.341 3.779 4.120 0.000 0.000 0.246 59 V C 2.522 178.566 176.094 -0.084 0.000 1.049 59 V CA 2.156 64.308 62.300 -0.247 0.000 1.024 59 V CB -0.836 30.496 31.823 -0.818 0.000 0.648 59 V HN 0.513 nan 8.190 nan 0.000 0.447 60 Q N -0.690 119.084 119.800 -0.043 0.000 2.061 60 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 60 Q C 2.261 178.295 176.000 0.056 0.000 0.984 60 Q CA 2.550 58.360 55.803 0.012 0.000 0.846 60 Q CB -0.410 28.334 28.738 0.010 0.000 0.902 60 Q HN 0.772 nan 8.270 nan 0.000 0.421 61 Y N 0.200 120.484 120.300 -0.028 0.000 2.128 61 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 61 Y C 2.155 178.029 175.900 -0.043 0.000 1.154 61 Y CA 2.237 60.309 58.100 -0.047 0.000 1.149 61 Y CB -0.615 37.794 38.460 -0.084 0.000 0.976 61 Y HN 0.286 nan 8.280 nan 0.000 0.505 62 H N 0.164 119.070 119.070 -0.274 0.000 2.387 62 H HA -0.130 4.426 4.556 0.000 0.000 0.299 62 H C 2.276 177.485 175.328 -0.200 0.000 1.099 62 H CA 2.084 57.940 56.048 -0.321 0.000 1.315 62 H CB -0.177 29.499 29.762 -0.143 0.000 1.380 62 H HN 0.402 nan 8.280 nan 0.000 0.513 63 L N 0.191 121.402 121.223 -0.019 0.000 2.240 63 L HA -0.090 4.250 4.340 0.000 0.000 0.211 63 L C 2.512 179.398 176.870 0.027 0.000 1.106 63 L CA 0.727 55.548 54.840 -0.032 0.000 0.793 63 L CB -0.236 41.764 42.059 -0.099 0.000 0.927 63 L HN 0.262 nan 8.230 nan 0.000 0.446 64 E N 0.715 120.910 120.200 -0.009 0.000 2.047 64 E HA -0.253 4.097 4.350 0.000 0.000 0.191 64 E C 2.186 178.750 176.600 -0.060 0.000 0.987 64 E CA 0.960 57.365 56.400 0.008 0.000 0.799 64 E CB 0.064 29.759 29.700 -0.010 0.000 0.752 64 E HN 0.238 nan 8.360 nan 0.000 0.449 65 L N 0.272 121.380 121.223 -0.191 0.000 2.141 65 L HA -0.118 4.222 4.340 0.000 0.000 0.209 65 L C 2.073 178.850 176.870 -0.156 0.000 1.094 65 L CA 1.607 56.316 54.840 -0.220 0.000 0.763 65 L CB -0.688 41.140 42.059 -0.384 0.000 0.908 65 L HN 0.287 nan 8.230 nan 0.000 0.437 66 Y N -0.220 119.987 120.300 -0.155 0.000 2.145 66 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 66 Y C 2.385 178.211 175.900 -0.122 0.000 1.145 66 Y CA 2.398 60.460 58.100 -0.063 0.000 1.148 66 Y CB -0.460 38.022 38.460 0.037 0.000 0.981 66 Y HN 0.168 nan 8.280 nan 0.000 0.507 67 T N -0.483 114.158 114.554 0.144 0.000 2.720 67 T HA -0.204 4.146 4.350 0.000 0.000 0.268 67 T C 2.022 176.678 174.700 -0.073 0.000 1.037 67 T CA 1.724 63.881 62.100 0.096 0.000 1.144 67 T CB -0.508 68.472 68.868 0.188 0.000 0.864 67 T HN 0.346 nan 8.240 nan 0.000 0.444 68 S N 1.408 117.037 115.700 -0.119 0.000 2.400 68 S HA -0.151 4.319 4.470 0.000 0.000 0.232 68 S C 2.120 176.556 174.600 -0.272 0.000 1.025 68 S CA 1.188 59.294 58.200 -0.157 0.000 0.993 68 S CB -0.245 62.867 63.200 -0.148 0.000 0.808 68 S HN 0.625 nan 8.310 nan 0.000 0.478 69 Q N -1.491 117.998 119.800 -0.518 0.000 2.390 69 Q HA 0.209 4.549 4.340 0.000 0.000 0.216 69 Q C -0.151 175.387 176.000 -0.771 0.000 0.916 69 Q CA 0.449 55.783 55.803 -0.782 0.000 0.911 69 Q CB 0.367 28.305 28.738 -1.334 0.000 1.035 69 Q HN 0.575 nan 8.270 nan 0.000 0.541 73 T N 3.201 117.876 114.554 0.201 0.000 2.908 73 T HA 0.391 4.741 4.350 0.000 0.000 0.301 73 T C -1.824 172.976 174.700 0.166 0.000 1.019 73 T CA 0.193 62.408 62.100 0.191 0.000 1.152 73 T CB 0.864 69.851 68.868 0.199 0.000 0.966 73 T HN 0.482 nan 8.240 nan 0.000 0.540 74 P HA 0.272 nan 4.420 nan 0.000 0.281 74 P C -0.361 176.827 177.300 -0.186 0.000 1.249 74 P CA -0.696 62.238 63.100 -0.278 0.000 0.810 74 P CB 0.875 32.123 31.700 -0.752 0.000 1.008 75 S N 0.588 116.187 115.700 -0.168 0.000 2.592 75 S HA 0.111 4.581 4.470 0.000 0.000 0.271 75 S C 1.302 175.830 174.600 -0.120 0.000 1.326 75 S CA -0.137 58.005 58.200 -0.097 0.000 1.024 75 S CB -0.135 63.022 63.200 -0.072 0.000 0.921 75 S HN 0.458 nan 8.310 nan 0.000 0.527 76 T N 1.099 115.630 114.554 -0.038 0.000 2.759 76 T HA -0.141 4.209 4.350 0.000 0.000 0.269 76 T C 1.594 176.170 174.700 -0.207 0.000 1.042 76 T CA 1.773 63.869 62.100 -0.008 0.000 1.140 76 T CB -0.494 68.469 68.868 0.158 0.000 0.864 76 T HN 0.846 nan 8.240 nan 0.000 0.455 77 E N 0.364 120.418 120.200 -0.243 0.000 2.077 77 E HA -0.160 4.190 4.350 0.000 0.000 0.193 77 E C 2.121 178.481 176.600 -0.399 0.000 0.989 77 E CA 1.329 57.426 56.400 -0.504 0.000 0.800 77 E CB -0.055 29.530 29.700 -0.192 0.000 0.746 77 E HN 0.371 nan 8.360 nan 0.000 0.452 78 T N 0.333 114.718 114.554 -0.281 0.000 2.821 78 T HA -0.096 4.254 4.350 0.000 0.000 0.267 78 T C 1.754 176.287 174.700 -0.277 0.000 1.046 78 T CA 1.116 63.043 62.100 -0.289 0.000 1.139 78 T CB -0.195 68.441 68.868 -0.385 0.000 0.871 78 T HN 0.323 nan 8.240 nan 0.000 0.454 79 A N 1.438 124.115 122.820 -0.238 0.000 1.902 79 A HA 0.172 4.492 4.320 0.000 0.000 0.217 79 A C 2.628 180.218 177.584 0.011 0.000 1.181 79 A CA 1.758 53.725 52.037 -0.116 0.000 0.623 79 A CB -1.076 17.919 19.000 -0.009 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 A N -0.924 121.828 122.820 -0.112 0.000 1.972 80 A HA -0.085 4.235 4.320 0.000 0.000 0.219 80 A C 2.429 179.970 177.584 -0.073 0.000 1.169 80 A CA 2.082 54.058 52.037 -0.101 0.000 0.635 80 A CB -0.777 17.908 19.000 -0.526 0.000 0.810 80 A HN 0.537 nan 8.150 nan 0.000 0.446 81 S N -0.816 114.786 115.700 -0.163 0.000 2.387 81 S HA -0.089 4.381 4.470 0.000 0.000 0.226 81 S C 1.869 176.410 174.600 -0.099 0.000 1.026 81 S CA 1.418 59.538 58.200 -0.132 0.000 0.972 81 S CB -0.362 62.741 63.200 -0.161 0.000 0.814 81 S HN 0.292 nan 8.310 nan 0.000 0.477 82 V N 1.126 120.959 119.914 -0.135 0.000 2.358 82 V HA -0.070 4.050 4.120 0.000 0.000 0.246 82 V C 2.030 178.040 176.094 -0.141 0.000 1.047 82 V CA 1.696 63.871 62.300 -0.209 0.000 1.035 82 V CB -0.840 30.791 31.823 -0.319 0.000 0.658 82 V HN 0.462 nan 8.190 nan 0.000 0.452 83 F N 0.642 120.539 119.950 -0.088 0.000 2.069 83 F HA -0.177 4.350 4.527 0.000 0.000 0.298 83 F C 2.527 178.314 175.800 -0.022 0.000 1.113 83 F CA 2.066 60.044 58.000 -0.037 0.000 1.214 83 F CB -0.480 38.506 39.000 -0.022 0.000 0.978 83 F HN -0.004 nan 8.300 nan 0.000 0.474 84 K N 0.671 121.175 120.400 0.173 0.000 2.044 84 K HA -0.274 4.046 4.320 0.000 0.000 0.210 84 K C 2.085 178.743 176.600 0.096 0.000 1.049 84 K CA 2.023 58.368 56.287 0.096 0.000 0.927 84 K CB -0.443 32.063 32.500 0.009 0.000 0.713 84 K HN 0.171 nan 8.250 nan 0.000 0.443 85 E N 0.811 121.035 120.200 0.040 0.000 2.070 85 E HA -0.164 4.186 4.350 0.000 0.000 0.197 85 E C 2.139 178.783 176.600 0.073 0.000 1.004 85 E CA 1.594 58.021 56.400 0.045 0.000 0.805 85 E CB -0.256 29.421 29.700 -0.038 0.000 0.744 85 E HN 0.354 nan 8.360 nan 0.000 0.451 86 L N -0.708 120.540 121.223 0.043 0.000 2.056 86 L HA -0.205 4.135 4.340 0.000 0.000 0.207 86 L C 2.552 179.472 176.870 0.084 0.000 1.078 86 L CA 1.055 55.925 54.840 0.050 0.000 0.749 86 L CB -0.339 41.737 42.059 0.028 0.000 0.901 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 C N -1.673 117.702 119.300 0.125 0.000 2.457 87 C HA -0.158 4.302 4.460 0.000 0.000 0.278 87 C C 2.693 177.761 174.990 0.131 0.000 1.309 87 C CA 0.124 59.218 59.018 0.127 0.000 1.735 87 C CB -0.666 27.162 27.740 0.148 0.000 1.992 87 C HN 0.510 nan 8.230 nan 0.000 0.493 88 Y N 1.966 122.283 120.300 0.028 0.000 2.153 88 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 88 Y C 2.447 178.355 175.900 0.014 0.000 1.127 88 Y CA 1.863 59.973 58.100 0.017 0.000 1.131 88 Y CB -0.188 38.275 38.460 0.006 0.000 0.995 88 Y HN 0.136 nan 8.280 nan 0.000 0.505 89 E N 0.482 120.681 120.200 -0.002 0.000 2.265 89 E HA -0.132 4.218 4.350 0.000 0.000 0.196 89 E C 0.378 176.918 176.600 -0.100 0.000 0.996 89 E CA 1.057 57.402 56.400 -0.092 0.000 0.832 89 E CB -0.159 29.559 29.700 0.029 0.000 0.756 89 E HN 0.453 nan 8.360 nan 0.000 0.491 90 N N -0.159 118.509 118.700 -0.055 0.000 2.416 90 N HA 0.018 4.758 4.740 0.000 0.000 0.267 90 N C 0.521 176.009 175.510 -0.036 0.000 1.294 90 N CA 0.045 53.073 53.050 -0.037 0.000 0.891 90 N CB 0.658 39.144 38.487 -0.001 0.000 1.238 90 N HN 0.233 nan 8.380 nan 0.000 0.508 91 K N -0.432 119.923 120.400 -0.074 0.000 2.152 91 K HA -0.085 4.235 4.320 0.000 0.000 0.206 91 K C 0.241 176.821 176.600 -0.033 0.000 1.048 91 K CA 0.876 57.134 56.287 -0.047 0.000 0.933 91 K CB 0.068 32.517 32.500 -0.084 0.000 0.721 91 K HN -0.074 nan 8.250 nan 0.000 0.447 95 L N 0.737 121.969 121.223 0.014 0.000 2.341 95 L HA 0.647 4.987 4.340 0.000 0.000 0.267 95 L C -0.275 176.612 176.870 0.029 0.000 1.009 95 L CA -0.436 54.420 54.840 0.027 0.000 0.819 95 L CB 2.348 44.430 42.059 0.038 0.000 1.323 95 L HN -0.183 nan 8.230 nan 0.000 0.425 96 T N 1.655 116.230 114.554 0.035 0.000 3.209 96 T HA 0.607 4.957 4.350 0.000 0.000 0.366 96 T C -0.661 174.064 174.700 0.042 0.000 1.293 96 T CA -0.412 61.709 62.100 0.034 0.000 1.417 96 T CB 0.964 69.849 68.868 0.029 0.000 1.013 96 T HN 0.619 nan 8.240 nan 0.000 0.572 97 A N 1.520 124.370 122.820 0.049 0.000 2.375 97 A HA 0.834 5.154 4.320 0.000 0.000 0.295 97 A C 0.156 177.768 177.584 0.047 0.000 1.066 97 A CA -0.850 51.220 52.037 0.055 0.000 0.722 97 A CB 1.262 20.309 19.000 0.078 0.000 1.206 97 A HN 0.710 nan 8.150 nan 0.000 0.435 98 G N 2.223 111.043 108.800 0.034 0.000 2.384 98 G HA2 0.578 4.538 3.960 0.000 0.000 0.316 98 G HA3 0.578 4.538 3.960 0.000 0.000 0.316 98 G C -0.583 174.315 174.900 -0.003 0.000 1.160 98 G CA -0.292 44.821 45.100 0.022 0.000 0.936 98 G HN 0.605 nan 8.290 nan 0.000 0.455 99 I N 3.006 123.555 120.570 -0.036 0.000 2.509 99 I HA 0.411 4.581 4.170 0.000 0.000 0.293 99 I C -0.534 175.498 176.117 -0.142 0.000 1.020 99 I CA -0.728 60.496 61.300 -0.126 0.000 1.088 99 I CB 2.373 40.203 38.000 -0.283 0.000 1.267 99 I HN 0.249 nan 8.210 nan 0.000 0.430 100 I N 5.948 126.441 120.570 -0.127 0.000 2.362 100 I HA 0.349 4.519 4.170 0.000 0.000 0.289 100 I C -0.328 175.731 176.117 -0.096 0.000 0.994 100 I CA -0.852 60.403 61.300 -0.075 0.000 1.158 100 I CB 2.071 40.060 38.000 -0.018 0.000 1.315 100 I HN 0.160 nan 8.210 nan 0.000 0.451 101 V N 5.548 125.425 119.914 -0.062 0.000 2.439 101 V HA 0.723 4.843 4.120 0.000 0.000 0.282 101 V C 0.261 176.449 176.094 0.156 0.000 1.039 101 V CA -0.425 61.876 62.300 0.002 0.000 0.913 101 V CB 1.364 33.187 31.823 -0.001 0.000 0.983 101 V HN 0.837 nan 8.190 nan 0.000 0.460 102 A N 3.571 126.506 122.820 0.192 0.000 2.381 102 A HA 0.931 5.251 4.320 0.000 0.000 0.299 102 A C -0.089 177.650 177.584 0.258 0.000 1.049 102 A CA -0.049 52.116 52.037 0.214 0.000 0.715 102 A CB 1.723 20.830 19.000 0.179 0.000 1.222 102 A HN 1.158 nan 8.150 nan 0.000 0.428 103 G N -0.094 108.852 108.800 0.245 0.000 2.660 103 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 103 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 103 G C -1.897 173.140 174.900 0.228 0.000 1.369 103 G CA -0.493 44.759 45.100 0.253 0.000 0.912 103 G HN 0.941 nan 8.290 nan 0.000 0.479 104 Y N 1.170 121.549 120.300 0.131 0.000 2.328 104 Y HA 0.544 5.094 4.550 0.000 0.000 0.336 104 Y C 0.103 176.054 175.900 0.085 0.000 0.960 104 Y CA -0.449 57.700 58.100 0.081 0.000 1.134 104 Y CB 2.132 40.624 38.460 0.053 0.000 1.166 104 Y HN 0.711 nan 8.280 nan 0.000 0.464 105 D N 1.462 121.430 120.400 -0.720 0.000 3.180 105 D HA 0.141 4.781 4.640 0.000 0.000 0.226 105 D C 0.476 176.278 176.300 -0.830 0.000 1.252 105 D CA 0.638 54.338 54.000 -0.500 0.000 1.287 105 D CB 0.395 41.054 40.800 -0.235 0.000 0.919 105 D HN 0.657 nan 8.370 nan 0.000 0.186 106 N N 0.477 119.100 118.700 -0.129 0.000 2.743 106 N HA -0.364 4.376 4.740 0.000 0.000 0.237 106 N C 0.485 175.907 175.510 -0.147 0.000 1.049 106 N CA 1.788 54.775 53.050 -0.106 0.000 1.006 106 N CB -0.544 37.904 38.487 -0.066 0.000 1.135 106 N HN 0.559 nan 8.380 nan 0.000 0.605 107 K N -1.346 118.875 120.400 -0.299 0.000 2.147 107 K HA -0.219 4.101 4.320 0.000 0.000 0.295 107 K C 0.340 176.813 176.600 -0.211 0.000 1.670 107 K CA 1.649 57.758 56.287 -0.298 0.000 0.554 107 K CB -1.579 30.886 32.500 -0.058 0.000 0.875 107 K HN 0.276 nan 8.250 nan 0.000 0.734 108 G N 1.103 109.913 108.800 0.016 0.000 2.420 108 G HA2 0.498 4.458 3.960 0.000 0.000 0.284 108 G HA3 0.498 4.458 3.960 0.000 0.000 0.284 108 G C -1.030 173.899 174.900 0.047 0.000 1.177 108 G CA -0.177 44.975 45.100 0.087 0.000 0.841 108 G HN 0.439 nan 8.290 nan 0.000 0.527 109 E N -0.209 120.038 120.200 0.078 0.000 2.356 109 E HA 0.468 4.818 4.350 0.000 0.000 0.275 109 E C -1.491 175.129 176.600 0.033 0.000 0.904 109 E CA -0.723 55.691 56.400 0.024 0.000 0.757 109 E CB 3.072 32.824 29.700 0.087 0.000 1.232 109 E HN 0.255 nan 8.360 nan 0.000 0.442 110 V N 2.786 122.615 119.914 -0.141 0.000 2.577 110 V HA 0.393 4.513 4.120 0.000 0.000 0.303 110 V C -1.612 174.296 176.094 -0.310 0.000 1.042 110 V CA -0.727 61.519 62.300 -0.091 0.000 0.872 110 V CB 1.066 32.870 31.823 -0.032 0.000 0.998 110 V HN 0.563 nan 8.190 nan 0.000 0.423 111 Y N 1.813 122.113 120.300 -0.000 0.000 2.350 111 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 111 Y C 0.430 176.314 175.900 -0.027 0.000 0.961 111 Y CA -0.586 57.506 58.100 -0.012 0.000 1.100 111 Y CB 2.286 40.736 38.460 -0.016 0.000 1.179 111 Y HN 0.511 nan 8.280 nan 0.000 0.454 112 T N 4.695 119.316 114.554 0.111 0.000 2.771 112 T HA 0.614 4.964 4.350 0.000 0.000 0.281 112 T C -0.911 173.859 174.700 0.118 0.000 0.982 112 T CA -0.451 61.692 62.100 0.071 0.000 0.978 112 T CB -0.026 68.857 68.868 0.025 0.000 0.930 112 T HN 0.396 nan 8.240 nan 0.000 0.447 113 I N 9.553 130.158 120.570 0.057 0.000 2.388 113 I HA 0.353 4.523 4.170 0.000 0.000 0.281 113 I C -1.894 174.268 176.117 0.074 0.000 1.046 113 I CA -2.283 59.059 61.300 0.069 0.000 1.187 113 I CB 1.353 39.370 38.000 0.029 0.000 1.351 113 I HN 0.447 nan 8.210 nan 0.000 0.472 114 P HA 0.175 nan 4.420 nan 0.000 0.277 114 P C 1.126 178.477 177.300 0.084 0.000 1.271 114 P CA -0.558 62.594 63.100 0.086 0.000 0.795 114 P CB 1.237 32.991 31.700 0.091 0.000 1.101 115 L N 1.030 122.292 121.223 0.064 0.000 2.030 115 L HA -0.221 4.119 4.340 0.000 0.000 0.222 115 L C 2.762 179.677 176.870 0.075 0.000 1.082 115 L CA 2.974 57.850 54.840 0.060 0.000 0.785 115 L CB -2.172 39.912 42.059 0.042 0.000 0.895 115 L HN 0.642 nan 8.230 nan 0.000 0.439 116 G N -2.530 106.323 108.800 0.089 0.000 2.498 116 G HA2 0.148 4.108 3.960 0.000 0.000 0.219 116 G HA3 0.148 4.108 3.960 0.000 0.000 0.219 116 G C 1.223 176.226 174.900 0.172 0.000 1.119 116 G CA 0.866 46.033 45.100 0.112 0.000 0.766 116 G HN 0.832 nan 8.290 nan 0.000 0.552 117 G N -0.875 108.023 108.800 0.164 0.000 2.148 117 G HA2 -0.123 3.837 3.960 0.000 0.000 0.203 117 G HA3 -0.123 3.837 3.960 0.000 0.000 0.203 117 G C 0.496 175.474 174.900 0.130 0.000 0.993 117 G CA 0.592 45.812 45.100 0.201 0.000 0.661 117 G HN 1.394 nan 8.290 nan 0.000 0.518 118 S N -0.751 115.001 115.700 0.086 0.000 2.617 118 S HA 0.777 5.247 4.470 0.000 0.000 0.269 118 S C 0.187 174.701 174.600 -0.143 0.000 1.292 118 S CA -0.077 58.091 58.200 -0.054 0.000 1.010 118 S CB 2.483 65.691 63.200 0.013 0.000 0.944 118 S HN 1.305 nan 8.310 nan 0.000 0.536 119 V N 1.691 121.397 119.914 -0.347 0.000 2.555 119 V HA 0.552 4.672 4.120 0.000 0.000 0.302 119 V C -0.671 175.086 176.094 -0.562 0.000 1.038 119 V CA -0.703 61.435 62.300 -0.269 0.000 0.887 119 V CB 1.222 32.984 31.823 -0.101 0.000 0.991 119 V HN 0.973 nan 8.190 nan 0.000 0.434 120 H N 2.688 121.792 119.070 0.056 0.000 2.924 120 H HA 0.390 4.946 4.556 0.000 0.000 0.333 120 H C -0.768 174.535 175.328 -0.041 0.000 0.979 120 H CA -0.687 55.364 56.048 0.004 0.000 1.326 120 H CB 2.357 32.101 29.762 -0.031 0.000 1.600 120 H HN 0.678 nan 8.280 nan 0.000 0.520 121 K N 4.558 124.946 120.400 -0.021 0.000 2.258 121 K HA 0.520 4.840 4.320 0.000 0.000 0.284 121 K C -0.975 175.509 176.600 -0.194 0.000 1.051 121 K CA -0.286 55.829 56.287 -0.288 0.000 0.923 121 K CB 0.557 32.848 32.500 -0.348 0.000 1.046 121 K HN 0.475 nan 8.250 nan 0.000 0.474 122 L N 4.572 125.655 121.223 -0.234 0.000 2.479 122 L HA 0.371 4.711 4.340 0.000 0.000 0.255 122 L C -2.039 174.734 176.870 -0.161 0.000 1.026 122 L CA -2.226 52.501 54.840 -0.189 0.000 0.842 122 L CB 2.089 44.002 42.059 -0.243 0.000 1.444 122 L HN 0.461 nan 8.230 nan 0.000 0.409 123 P HA -0.077 nan 4.420 nan 0.000 0.218 123 P C -1.213 176.087 177.300 0.001 0.000 1.149 123 P CA 1.279 64.383 63.100 0.006 0.000 0.817 123 P CB 0.111 31.865 31.700 0.090 0.000 0.785 124 Y N -3.998 116.092 120.300 -0.351 0.000 2.677 124 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 124 Y C -1.982 173.790 175.900 -0.214 0.000 1.196 124 Y CA -1.873 56.067 58.100 -0.267 0.000 1.059 124 Y CB 0.501 38.712 38.460 -0.416 0.000 1.315 124 Y HN -0.141 nan 8.280 nan 0.000 0.455 125 A N 2.917 125.595 122.820 -0.237 0.000 2.572 125 A HA 0.832 5.152 4.320 0.000 0.000 0.295 125 A C -1.503 175.999 177.584 -0.137 0.000 1.072 125 A CA -0.544 51.300 52.037 -0.322 0.000 0.691 125 A CB 1.484 20.367 19.000 -0.196 0.000 1.291 125 A HN 1.362 nan 8.150 nan 0.000 0.404 126 I N -1.796 118.655 120.570 -0.199 0.000 2.785 126 I HA 0.988 5.158 4.170 0.000 0.000 0.302 126 I C -0.352 175.698 176.117 -0.111 0.000 1.069 126 I CA -0.979 60.241 61.300 -0.133 0.000 1.045 126 I CB 2.066 39.947 38.000 -0.199 0.000 1.236 126 I HN 1.262 nan 8.210 nan 0.000 0.429 127 A N 2.674 125.464 122.820 -0.049 0.000 2.586 127 A HA 0.932 5.252 4.320 0.000 0.000 0.290 127 A C -0.283 177.307 177.584 0.009 0.000 1.086 127 A CA -0.172 51.860 52.037 -0.009 0.000 0.665 127 A CB 0.914 19.910 19.000 -0.007 0.000 1.279 127 A HN 2.386 nan 8.150 nan 0.000 0.423 128 G N -0.670 108.142 108.800 0.020 0.000 2.612 128 G HA2 0.316 4.276 3.960 0.000 0.000 0.686 128 G HA3 0.316 4.276 3.960 0.000 0.000 0.686 128 G C 0.776 175.685 174.900 0.015 0.000 1.274 128 G CA 0.366 45.478 45.100 0.021 0.000 0.849 128 G HN 2.212 nan 8.290 nan 0.000 0.595 129 S N -0.539 115.171 115.700 0.018 0.000 2.365 129 S HA -0.066 4.404 4.470 0.000 0.000 0.225 129 S C 2.627 177.214 174.600 -0.023 0.000 1.039 129 S CA 2.333 60.532 58.200 -0.001 0.000 1.033 129 S CB -0.748 62.481 63.200 0.048 0.000 0.887 129 S HN 2.241 nan 8.310 nan 0.000 0.447 130 G N 1.691 110.540 108.800 0.081 0.000 2.498 130 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 130 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 130 G C 1.641 176.611 174.900 0.117 0.000 1.119 130 G CA 1.090 46.304 45.100 0.190 0.000 0.766 130 G HN 0.765 nan 8.290 nan 0.000 0.552 131 S N 1.215 116.938 115.700 0.037 0.000 2.382 131 S HA -0.206 4.264 4.470 0.000 0.000 0.228 131 S C 2.461 177.148 174.600 0.145 0.000 1.027 131 S CA 2.113 60.342 58.200 0.049 0.000 0.991 131 S CB -1.161 62.055 63.200 0.025 0.000 0.823 131 S HN 0.527 nan 8.310 nan 0.000 0.469 132 T N -0.244 114.304 114.554 -0.010 0.000 2.778 132 T HA -0.121 4.229 4.350 0.000 0.000 0.269 132 T C 1.346 176.008 174.700 -0.064 0.000 1.050 132 T CA 1.336 63.378 62.100 -0.097 0.000 1.137 132 T CB -0.984 67.571 68.868 -0.522 0.000 0.860 132 T HN 0.411 nan 8.240 nan 0.000 0.468 133 F N 1.902 121.964 119.950 0.186 0.000 2.558 133 F HA 0.340 4.867 4.527 0.000 0.000 0.298 133 F C 1.986 177.886 175.800 0.168 0.000 1.119 133 F CA -0.518 57.561 58.000 0.132 0.000 1.451 133 F CB -0.520 38.573 39.000 0.156 0.000 1.091 133 F HN 0.356 nan 8.300 nan 0.000 0.563 134 I N -4.916 115.848 120.570 0.323 0.000 3.941 134 I HA 0.145 4.316 4.170 0.000 0.000 0.335 134 I C 1.372 177.637 176.117 0.247 0.000 1.402 134 I CA -0.125 61.333 61.300 0.263 0.000 1.112 134 I CB -0.826 37.265 38.000 0.152 0.000 1.043 134 I HN -0.076 nan 8.210 nan 0.000 0.395 135 Y N 2.733 123.117 120.300 0.141 0.000 2.097 135 Y HA -0.124 4.426 4.550 0.000 0.000 0.282 135 Y C 2.745 178.743 175.900 0.165 0.000 1.152 135 Y CA 2.411 60.587 58.100 0.127 0.000 1.136 135 Y CB -0.465 38.026 38.460 0.052 0.000 0.975 135 Y HN 0.314 nan 8.280 nan 0.000 0.498 136 G N -1.501 107.488 108.800 0.315 0.000 2.421 136 G HA2 -0.352 3.608 3.960 0.000 0.000 0.216 136 G HA3 -0.352 3.608 3.960 0.000 0.000 0.216 136 G C 1.517 176.555 174.900 0.230 0.000 1.171 136 G CA 1.056 46.294 45.100 0.230 0.000 0.775 136 G HN 0.487 nan 8.290 nan 0.000 0.543 137 Y N 0.922 121.317 120.300 0.158 0.000 2.097 137 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 137 Y C 2.967 178.985 175.900 0.196 0.000 1.152 137 Y CA 1.800 59.992 58.100 0.153 0.000 1.136 137 Y CB -0.572 37.973 38.460 0.140 0.000 0.975 137 Y HN 0.254 nan 8.280 nan 0.000 0.498 138 C N 0.091 119.614 119.300 0.372 0.000 2.429 138 C HA -0.177 4.283 4.460 0.000 0.000 0.277 138 C C 2.466 177.643 174.990 0.312 0.000 1.262 138 C CA 1.513 60.775 59.018 0.406 0.000 1.733 138 C CB -1.252 26.722 27.740 0.390 0.000 2.010 138 C HN 0.691 nan 8.230 nan 0.000 0.483 139 D N 0.431 120.990 120.400 0.265 0.000 2.178 139 D HA -0.118 4.522 4.640 0.000 0.000 0.201 139 D C 2.216 178.589 176.300 0.123 0.000 0.980 139 D CA 1.157 55.296 54.000 0.231 0.000 0.842 139 D CB 0.020 40.940 40.800 0.200 0.000 0.948 139 D HN 0.297 nan 8.370 nan 0.000 0.472 140 K N -0.194 120.233 120.400 0.046 0.000 2.186 140 K HA 0.056 4.376 4.320 0.000 0.000 0.202 140 K C 1.304 177.833 176.600 -0.117 0.000 1.052 140 K CA 0.670 56.933 56.287 -0.039 0.000 0.965 140 K CB -0.167 32.292 32.500 -0.069 0.000 0.746 140 K HN 0.222 nan 8.250 nan 0.000 0.457 141 N N -0.398 118.204 118.700 -0.164 0.000 2.282 141 N HA 0.025 4.765 4.740 0.000 0.000 0.185 141 N C -0.037 175.261 175.510 -0.354 0.000 1.099 141 N CA -0.248 52.672 53.050 -0.216 0.000 0.878 141 N CB 0.164 38.490 38.487 -0.268 0.000 0.993 141 N HN -0.010 nan 8.380 nan 0.000 0.481 142 F N 2.130 121.762 119.950 -0.530 0.000 2.471 142 F HA 0.316 4.843 4.527 0.000 0.000 0.353 142 F C 0.113 175.603 175.800 -0.517 0.000 1.113 142 F CA -0.300 57.134 58.000 -0.943 0.000 1.262 142 F CB 0.477 38.867 39.000 -1.017 0.000 1.146 142 F HN -0.207 nan 8.300 nan 0.000 0.578 143 R N 4.106 123.585 120.500 -1.702 0.000 2.651 143 R HA 0.240 4.580 4.340 0.000 0.000 0.278 143 R C -1.165 174.306 176.300 -1.383 0.000 1.010 143 R CA -1.026 54.390 56.100 -1.140 0.000 0.896 143 R CB 2.021 31.951 30.300 -0.617 0.000 1.211 143 R HN 0.664 nan 8.270 nan 0.000 0.456 144 E N 1.018 120.775 120.200 -0.739 0.000 2.366 144 E HA 0.100 4.450 4.350 0.000 0.000 0.266 144 E C -0.408 176.070 176.600 -0.203 0.000 1.051 144 E CA 0.024 56.223 56.400 -0.336 0.000 0.884 144 E CB 0.507 30.179 29.700 -0.048 0.000 1.006 144 E HN 0.581 nan 8.360 nan 0.000 0.417 145 N N 1.416 120.075 118.700 -0.068 0.000 2.776 145 N HA -0.201 4.539 4.740 0.000 0.000 0.249 145 N C -0.642 174.863 175.510 -0.009 0.000 1.111 145 N CA -0.106 52.936 53.050 -0.013 0.000 0.711 145 N CB -0.918 37.551 38.487 -0.030 0.000 1.065 145 N HN 0.411 nan 8.380 nan 0.000 0.556 146 M N 0.552 120.136 119.600 -0.026 0.000 2.198 146 M HA 0.139 4.619 4.480 0.000 0.000 0.315 146 M C 1.257 177.624 176.300 0.112 0.000 1.134 146 M CA 0.067 55.340 55.300 -0.046 0.000 1.171 146 M CB 0.551 33.051 32.600 -0.167 0.000 1.413 146 M HN 0.255 nan 8.290 nan 0.000 0.467 147 S N 0.424 116.145 115.700 0.034 0.000 2.645 147 S HA 0.195 4.665 4.470 0.000 0.000 0.266 147 S C 0.821 175.376 174.600 -0.074 0.000 1.258 147 S CA -0.728 57.523 58.200 0.085 0.000 0.990 147 S CB 1.132 64.344 63.200 0.021 0.000 0.967 147 S HN 0.825 nan 8.310 nan 0.000 0.556 148 K N 0.878 121.253 120.400 -0.042 0.000 2.063 148 K HA -0.218 4.102 4.320 0.000 0.000 0.208 148 K C 1.762 178.197 176.600 -0.275 0.000 1.048 148 K CA 2.093 58.166 56.287 -0.356 0.000 0.928 148 K CB -0.426 32.049 32.500 -0.041 0.000 0.713 148 K HN 0.820 nan 8.250 nan 0.000 0.442 149 E N 0.552 120.677 120.200 -0.125 0.000 2.072 149 E HA -0.178 4.172 4.350 0.000 0.000 0.191 149 E C 1.976 178.524 176.600 -0.086 0.000 0.985 149 E CA 1.512 57.859 56.400 -0.087 0.000 0.801 149 E CB -0.044 29.629 29.700 -0.045 0.000 0.750 149 E HN 0.436 nan 8.360 nan 0.000 0.452 150 E N 0.421 120.563 120.200 -0.097 0.000 2.077 150 E HA -0.142 4.208 4.350 0.000 0.000 0.193 150 E C 2.119 178.676 176.600 -0.071 0.000 0.989 150 E CA 1.544 57.895 56.400 -0.082 0.000 0.800 150 E CB -0.111 29.526 29.700 -0.105 0.000 0.746 150 E HN 0.187 nan 8.360 nan 0.000 0.452 151 T N 0.844 115.295 114.554 -0.172 0.000 2.746 151 T HA -0.126 4.224 4.350 0.000 0.000 0.267 151 T C 2.106 176.780 174.700 -0.043 0.000 1.039 151 T CA 1.022 63.037 62.100 -0.142 0.000 1.142 151 T CB -0.211 68.368 68.868 -0.481 0.000 0.866 151 T HN -0.026 nan 8.240 nan 0.000 0.444 152 V N 1.994 121.835 119.914 -0.122 0.000 2.392 152 V HA -0.181 3.939 4.120 0.000 0.000 0.249 152 V C 2.345 178.458 176.094 0.032 0.000 1.059 152 V CA 1.721 63.987 62.300 -0.057 0.000 1.051 152 V CB -0.566 31.212 31.823 -0.075 0.000 0.658 152 V HN 0.413 nan 8.190 nan 0.000 0.455 153 D N -0.622 119.816 120.400 0.064 0.000 2.117 153 D HA -0.157 4.483 4.640 0.000 0.000 0.198 153 D C 1.860 178.319 176.300 0.266 0.000 0.982 153 D CA 1.160 55.258 54.000 0.162 0.000 0.828 153 D CB -0.297 40.560 40.800 0.095 0.000 0.967 153 D HN 0.435 nan 8.370 nan 0.000 0.464 154 F N 1.267 121.245 119.950 0.046 0.000 2.069 154 F HA -0.185 4.342 4.527 0.000 0.000 0.298 154 F C 2.048 177.929 175.800 0.134 0.000 1.113 154 F CA 1.021 59.074 58.000 0.087 0.000 1.214 154 F CB -0.489 38.519 39.000 0.013 0.000 0.978 154 F HN -0.159 nan 8.300 nan 0.000 0.474 155 I N 0.801 121.365 120.570 -0.011 0.000 2.179 155 I HA -0.286 3.884 4.170 0.000 0.000 0.242 155 I C 2.529 178.587 176.117 -0.097 0.000 1.088 155 I CA 1.760 62.982 61.300 -0.130 0.000 1.357 155 I CB -0.813 37.172 38.000 -0.025 0.000 1.051 155 I HN 0.106 nan 8.210 nan 0.000 0.409 156 K N -0.424 119.966 120.400 -0.017 0.000 2.032 156 K HA -0.250 4.070 4.320 0.000 0.000 0.209 156 K C 2.209 178.737 176.600 -0.120 0.000 1.048 156 K CA 1.809 58.064 56.287 -0.054 0.000 0.927 156 K CB -0.136 32.348 32.500 -0.026 0.000 0.712 156 K HN 0.359 nan 8.250 nan 0.000 0.441 157 H N -0.564 118.449 119.070 -0.096 0.000 2.299 157 H HA 0.018 4.574 4.556 0.000 0.000 0.302 157 H C 2.289 177.426 175.328 -0.320 0.000 1.078 157 H CA 1.774 57.731 56.048 -0.152 0.000 1.323 157 H CB -0.248 29.503 29.762 -0.018 0.000 1.381 157 H HN 0.128 nan 8.280 nan 0.000 0.498 158 S N 0.282 115.854 115.700 -0.213 0.000 2.359 158 S HA -0.167 4.303 4.470 0.000 0.000 0.223 158 S C 2.262 176.742 174.600 -0.199 0.000 1.039 158 S CA 1.370 59.389 58.200 -0.302 0.000 1.042 158 S CB -0.434 62.541 63.200 -0.375 0.000 0.915 158 S HN 0.250 nan 8.310 nan 0.000 0.439 159 L N 1.589 122.716 121.223 -0.160 0.000 2.046 159 L HA -0.119 4.221 4.340 0.000 0.000 0.208 159 L C 2.793 179.596 176.870 -0.112 0.000 1.077 159 L CA 1.472 56.250 54.840 -0.104 0.000 0.747 159 L CB -0.899 41.109 42.059 -0.086 0.000 0.896 159 L HN 0.465 nan 8.230 nan 0.000 0.432 160 S N -1.064 114.541 115.700 -0.159 0.000 2.400 160 S HA -0.227 4.243 4.470 0.000 0.000 0.232 160 S C 1.952 176.440 174.600 -0.187 0.000 1.025 160 S CA 0.884 58.976 58.200 -0.180 0.000 0.993 160 S CB -0.237 62.825 63.200 -0.231 0.000 0.808 160 S HN 0.392 nan 8.310 nan 0.000 0.478 161 Q N 1.288 120.984 119.800 -0.173 0.000 2.049 161 Q HA 0.172 4.512 4.340 0.000 0.000 0.198 161 Q C 2.698 178.712 176.000 0.024 0.000 0.971 161 Q CA 1.613 57.353 55.803 -0.104 0.000 0.833 161 Q CB -1.024 27.657 28.738 -0.095 0.000 0.896 161 Q HN 0.706 nan 8.270 nan 0.000 0.434 162 A N 1.132 123.994 122.820 0.069 0.000 1.908 162 A HA -0.165 4.155 4.320 0.000 0.000 0.218 162 A C 2.126 179.775 177.584 0.109 0.000 1.181 162 A CA 1.264 53.417 52.037 0.194 0.000 0.627 162 A CB -0.736 18.343 19.000 0.131 0.000 0.818 162 A HN 0.345 nan 8.150 nan 0.000 0.445 163 I N -0.627 119.934 120.570 -0.014 0.000 2.361 163 I HA -0.252 3.918 4.170 0.000 0.000 0.251 163 I C 2.534 178.563 176.117 -0.147 0.000 1.133 163 I CA 1.834 63.098 61.300 -0.059 0.000 1.413 163 I CB -0.434 37.512 38.000 -0.091 0.000 1.073 163 I HN 0.457 nan 8.210 nan 0.000 0.424 164 K N 0.814 121.047 120.400 -0.279 0.000 2.026 164 K HA -0.198 4.122 4.320 0.000 0.000 0.208 164 K C 1.995 178.200 176.600 -0.660 0.000 1.048 164 K CA 1.892 57.842 56.287 -0.562 0.000 0.929 164 K CB -0.188 31.794 32.500 -0.863 0.000 0.713 164 K HN 0.277 nan 8.250 nan 0.000 0.439 165 W N 0.700 121.859 121.300 -0.235 0.000 2.640 165 W HA 0.056 4.716 4.660 0.000 0.000 0.268 165 W C 0.303 176.559 176.519 -0.439 0.000 1.263 165 W CA -0.606 56.450 57.345 -0.482 0.000 1.344 165 W CB 0.163 29.072 29.460 -0.918 0.000 1.093 165 W HN 0.067 nan 8.180 nan 0.000 0.603 166 D N -0.366 120.066 120.400 0.053 0.000 2.347 166 D HA 0.201 4.841 4.640 0.000 0.000 0.235 166 D C 1.407 177.768 176.300 0.101 0.000 1.149 166 D CA 0.052 54.190 54.000 0.230 0.000 0.850 166 D CB 1.372 42.428 40.800 0.427 0.000 1.061 166 D HN 0.046 nan 8.370 nan 0.000 0.487 167 G N 2.075 110.926 108.800 0.086 0.000 2.509 167 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 167 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 167 G C 1.213 176.138 174.900 0.042 0.000 1.124 167 G CA 0.158 45.283 45.100 0.041 0.000 0.776 167 G HN 0.485 nan 8.290 nan 0.000 0.547 168 S N 0.021 115.766 115.700 0.076 0.000 2.650 168 S HA 0.288 4.758 4.470 0.000 0.000 0.219 168 S C 0.596 175.223 174.600 0.045 0.000 0.960 168 S CA -0.143 58.091 58.200 0.058 0.000 0.925 168 S CB 0.164 63.408 63.200 0.074 0.000 0.775 168 S HN 0.220 nan 8.310 nan 0.000 0.525 169 S N -0.022 115.703 115.700 0.042 0.000 2.570 169 S HA 0.872 5.342 4.470 0.000 0.000 0.286 169 S C 0.174 174.768 174.600 -0.011 0.000 1.099 169 S CA -0.536 57.678 58.200 0.023 0.000 0.913 169 S CB 2.131 65.359 63.200 0.048 0.000 1.085 169 S HN 0.499 nan 8.310 nan 0.000 0.480 170 G N -0.300 108.485 108.800 -0.024 0.000 2.323 170 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 170 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 170 G C 0.011 174.884 174.900 -0.045 0.000 1.278 170 G CA 0.402 45.475 45.100 -0.045 0.000 0.860 170 G HN 1.656 nan 8.290 nan 0.000 0.504 171 G N -1.762 107.007 108.800 -0.052 0.000 2.527 171 G HA2 0.271 4.231 3.960 0.000 0.000 0.262 171 G HA3 0.271 4.231 3.960 0.000 0.000 0.262 171 G C 0.725 175.597 174.900 -0.047 0.000 1.153 171 G CA 1.616 46.688 45.100 -0.047 0.000 0.954 171 G HN 2.357 nan 8.290 nan 0.000 0.552 172 V N -1.086 118.805 119.914 -0.037 0.000 3.093 172 V HA 0.848 4.968 4.120 0.000 0.000 0.320 172 V C 0.635 176.708 176.094 -0.035 0.000 1.093 172 V CA -1.126 61.151 62.300 -0.038 0.000 1.016 172 V CB 1.744 33.550 31.823 -0.028 0.000 1.096 172 V HN 0.936 nan 8.190 nan 0.000 0.452 173 I N 2.094 122.640 120.570 -0.040 0.000 2.339 173 I HA 0.534 4.704 4.170 0.000 0.000 0.290 173 I C 0.311 176.412 176.117 -0.028 0.000 0.994 173 I CA -0.397 60.880 61.300 -0.038 0.000 1.191 173 I CB 1.241 39.208 38.000 -0.055 0.000 1.343 173 I HN 0.639 nan 8.210 nan 0.000 0.458 174 R N 6.876 127.367 120.500 -0.015 0.000 2.604 174 R HA 0.789 5.129 4.340 0.000 0.000 0.287 174 R C -0.859 175.432 176.300 -0.016 0.000 0.970 174 R CA -0.728 55.367 56.100 -0.008 0.000 0.946 174 R CB 2.156 32.465 30.300 0.015 0.000 1.127 174 R HN 0.537 nan 8.270 nan 0.000 0.473 175 M N 1.399 120.979 119.600 -0.032 0.000 2.531 175 M HA 0.435 4.915 4.480 0.000 0.000 0.286 175 M C -1.327 174.912 176.300 -0.100 0.000 1.232 175 M CA -1.058 54.211 55.300 -0.052 0.000 0.877 175 M CB 2.919 35.488 32.600 -0.051 0.000 1.726 175 M HN 0.217 nan 8.290 nan 0.000 0.463 176 V N 2.564 122.389 119.914 -0.149 0.000 2.525 176 V HA 0.449 4.569 4.120 0.000 0.000 0.299 176 V C -0.772 175.185 176.094 -0.229 0.000 1.034 176 V CA -0.777 61.344 62.300 -0.299 0.000 0.863 176 V CB 2.181 33.640 31.823 -0.606 0.000 0.999 176 V HN 0.634 nan 8.190 nan 0.000 0.423 177 V N 6.349 126.151 119.914 -0.186 0.000 2.407 177 V HA 0.474 4.594 4.120 0.000 0.000 0.278 177 V C -0.479 175.553 176.094 -0.103 0.000 1.037 177 V CA -0.562 61.694 62.300 -0.074 0.000 0.900 177 V CB 1.418 33.225 31.823 -0.026 0.000 0.983 177 V HN 0.538 nan 8.190 nan 0.000 0.459 178 L N 6.028 127.233 121.223 -0.030 0.000 2.318 178 L HA 0.696 5.036 4.340 0.000 0.000 0.277 178 L C 0.358 177.139 176.870 -0.149 0.000 1.008 178 L CA 0.392 55.201 54.840 -0.050 0.000 0.846 178 L CB 1.457 43.541 42.059 0.042 0.000 1.220 178 L HN 0.989 nan 8.230 nan 0.000 0.423 179 T N -1.115 113.212 114.554 -0.378 0.000 2.804 179 T HA 0.692 5.042 4.350 0.000 0.000 0.290 179 T C 1.004 175.077 174.700 -1.045 0.000 1.099 179 T CA -0.104 61.486 62.100 -0.850 0.000 1.011 179 T CB 1.401 70.036 68.868 -0.390 0.000 1.291 179 T HN 0.275 nan 8.240 nan 0.000 0.523 180 A N 0.363 122.524 122.820 -1.098 0.000 2.019 180 A HA 0.451 4.771 4.320 0.000 0.000 0.219 180 A C 1.641 179.125 177.584 -0.166 0.000 1.164 180 A CA 1.282 53.089 52.037 -0.384 0.000 0.644 180 A CB -1.472 17.497 19.000 -0.052 0.000 0.805 180 A HN 1.379 nan 8.150 nan 0.000 0.449 184 V N 1.082 120.984 119.914 -0.019 0.000 2.444 184 V HA 0.634 4.754 4.120 0.000 0.000 0.294 184 V C -0.454 175.600 176.094 -0.068 0.000 1.022 184 V CA -0.496 61.770 62.300 -0.056 0.000 0.850 184 V CB 1.396 33.228 31.823 0.015 0.000 0.992 184 V HN 0.742 nan 8.190 nan 0.000 0.426 185 E N 4.339 124.474 120.200 -0.109 0.000 2.199 185 E HA 0.508 4.858 4.350 0.000 0.000 0.269 185 E C -0.833 175.696 176.600 -0.119 0.000 0.899 185 E CA -0.930 55.420 56.400 -0.084 0.000 0.772 185 E CB 1.392 31.056 29.700 -0.059 0.000 1.155 185 E HN 0.464 nan 8.360 nan 0.000 0.408 186 R N 4.155 124.608 120.500 -0.077 0.000 2.294 186 R HA 0.489 4.829 4.340 0.000 0.000 0.319 186 R C -0.473 175.798 176.300 -0.048 0.000 0.984 186 R CA -0.379 55.678 56.100 -0.071 0.000 0.861 186 R CB 0.741 31.028 30.300 -0.022 0.000 1.104 186 R HN 0.562 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.192 121.223 -0.052 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502