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 3dy3_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 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 S N 2.353 118.078 115.700 0.043 0.000 2.733 2 S HA 0.788 5.258 4.470 0.000 0.000 0.294 2 S C -0.560 174.054 174.600 0.022 0.000 1.149 2 S CA -0.809 57.415 58.200 0.040 0.000 1.034 2 S CB 0.486 63.715 63.200 0.048 0.000 1.015 2 S HN 0.731 nan 8.310 nan 0.000 0.486 3 I N 0.829 121.410 120.570 0.018 0.000 2.865 3 I HA 0.844 5.014 4.170 0.000 0.000 0.302 3 I C -0.868 175.255 176.117 0.010 0.000 1.140 3 I CA -1.232 60.078 61.300 0.017 0.000 1.021 3 I CB 2.213 40.228 38.000 0.025 0.000 1.233 3 I HN 0.737 nan 8.210 nan 0.000 0.427 4 M N 3.376 122.987 119.600 0.019 0.000 2.643 4 M HA 0.919 5.399 4.480 0.000 0.000 0.276 4 M C -2.114 174.225 176.300 0.066 0.000 1.200 4 M CA -0.637 54.684 55.300 0.036 0.000 0.863 4 M CB 2.393 35.007 32.600 0.023 0.000 1.711 4 M HN 0.852 nan 8.290 nan 0.000 0.492 5 A N 1.664 124.547 122.820 0.104 0.000 2.398 5 A HA 0.801 5.121 4.320 0.000 0.000 0.301 5 A C -1.490 176.218 177.584 0.208 0.000 1.041 5 A CA -0.702 51.414 52.037 0.131 0.000 0.711 5 A CB 1.908 20.971 19.000 0.105 0.000 1.240 5 A HN 0.751 nan 8.150 nan 0.000 0.420 6 V N 2.127 122.194 119.914 0.255 0.000 2.531 6 V HA 0.624 4.744 4.120 0.000 0.000 0.301 6 V C 0.488 176.812 176.094 0.384 0.000 1.034 6 V CA -0.319 62.197 62.300 0.361 0.000 0.865 6 V CB 1.821 33.916 31.823 0.452 0.000 0.995 6 V HN 1.076 nan 8.190 nan 0.000 0.424 7 T N 2.283 117.061 114.554 0.373 0.000 2.909 7 T HA 0.793 5.143 4.350 0.000 0.000 0.289 7 T C -0.628 174.326 174.700 0.424 0.000 1.005 7 T CA -0.319 61.975 62.100 0.324 0.000 1.084 7 T CB 1.107 70.093 68.868 0.197 0.000 0.975 7 T HN 0.778 nan 8.240 nan 0.000 0.509 8 F N -0.964 119.065 119.950 0.132 0.000 2.715 8 F HA 0.596 5.123 4.527 0.000 0.000 0.318 8 F C -0.129 175.705 175.800 0.058 0.000 1.141 8 F CA -1.859 56.185 58.000 0.073 0.000 0.950 8 F CB 1.532 40.562 39.000 0.051 0.000 1.374 8 F HN 0.673 nan 8.300 nan 0.000 0.477 9 K N 2.677 123.072 120.400 -0.009 0.000 2.281 9 K HA -0.160 4.160 4.320 0.000 0.000 0.255 9 K C 0.843 177.249 176.600 -0.323 0.000 1.300 9 K CA 0.163 56.387 56.287 -0.104 0.000 1.289 9 K CB 0.237 32.769 32.500 0.053 0.000 0.778 9 K HN 0.718 nan 8.250 nan 0.000 0.500 10 K N 3.451 123.777 120.400 -0.123 0.000 3.060 10 K HA -0.157 4.163 4.320 0.000 0.000 0.226 10 K C 0.316 176.863 176.600 -0.090 0.000 0.756 10 K CA 1.069 57.311 56.287 -0.074 0.000 0.933 10 K CB -0.654 31.818 32.500 -0.047 0.000 0.792 10 K HN 0.775 nan 8.250 nan 0.000 0.441 11 G N -1.183 107.020 108.800 -0.995 0.000 3.244 11 G HA2 0.409 4.369 3.960 0.000 0.000 0.197 11 G HA3 0.409 4.369 3.960 0.000 0.000 0.197 11 G C -0.807 173.983 174.900 -0.183 0.000 1.531 11 G CA 0.069 45.003 45.100 -0.277 0.000 0.747 11 G HN 0.174 nan 8.290 nan 0.000 0.763 12 V N -0.248 119.768 119.914 0.170 0.000 3.204 12 V HA 0.665 4.785 4.120 0.000 0.000 0.298 12 V C -1.761 174.554 176.094 0.369 0.000 1.328 12 V CA -0.793 61.720 62.300 0.356 0.000 1.035 12 V CB 2.159 34.117 31.823 0.225 0.000 1.095 12 V HN 0.507 nan 8.190 nan 0.000 0.442 13 I N 4.982 125.727 120.570 0.291 0.000 2.533 13 I HA 0.494 4.664 4.170 0.000 0.000 0.290 13 I C -1.428 174.744 176.117 0.092 0.000 1.056 13 I CA -0.739 60.639 61.300 0.130 0.000 1.057 13 I CB 1.986 40.013 38.000 0.045 0.000 1.240 13 I HN 0.349 nan 8.210 nan 0.000 0.423 14 L N 4.995 126.236 121.223 0.031 0.000 2.307 14 L HA 0.809 5.149 4.340 0.000 0.000 0.284 14 L C 0.427 177.306 176.870 0.015 0.000 1.023 14 L CA 0.020 54.885 54.840 0.041 0.000 0.810 14 L CB 1.643 43.735 42.059 0.056 0.000 1.231 14 L HN 0.683 nan 8.230 nan 0.000 0.423 15 G N 1.169 109.984 108.800 0.024 0.000 2.574 15 G HA2 0.910 4.870 3.960 0.000 0.000 0.299 15 G HA3 0.910 4.870 3.960 0.000 0.000 0.299 15 G C -1.766 173.143 174.900 0.014 0.000 1.298 15 G CA -0.299 44.804 45.100 0.005 0.000 0.952 15 G HN 0.851 nan 8.290 nan 0.000 0.477 16 A N 0.989 123.814 122.820 0.009 0.000 2.599 16 A HA 0.636 4.956 4.320 0.000 0.000 0.294 16 A C -1.143 176.445 177.584 0.006 0.000 1.055 16 A CA -0.682 51.364 52.037 0.015 0.000 0.683 16 A CB 1.355 20.377 19.000 0.036 0.000 1.278 16 A HN 0.935 nan 8.150 nan 0.000 0.412 17 D N 0.905 121.308 120.400 0.006 0.000 2.302 17 D HA 0.563 5.203 4.640 0.000 0.000 0.248 17 D C 0.955 177.257 176.300 0.004 0.000 1.094 17 D CA 0.394 54.393 54.000 -0.003 0.000 0.897 17 D CB 1.576 42.375 40.800 -0.002 0.000 1.200 17 D HN 0.908 nan 8.370 nan 0.000 0.429 18 L N -0.129 121.003 121.223 -0.151 0.000 2.821 18 L HA -0.188 4.152 4.340 0.000 0.000 0.455 18 L C 0.462 177.261 176.870 -0.118 0.000 2.701 18 L CA 0.782 55.506 54.840 -0.193 0.000 2.712 18 L CB -0.998 40.793 42.059 -0.446 0.000 2.185 18 L HN 0.897 nan 8.230 nan 0.000 0.828 19 R N 0.358 120.851 120.500 -0.011 0.000 8.268 19 R HA 0.138 4.478 4.340 0.000 0.000 0.243 19 R C -1.559 174.734 176.300 -0.013 0.000 0.833 19 R CA 0.611 56.697 56.100 -0.023 0.000 2.008 19 R CB -0.407 29.876 30.300 -0.029 0.000 1.137 19 R HN 0.424 nan 8.270 nan 0.000 0.986 20 T N 1.132 115.672 114.554 -0.024 0.000 2.879 20 T HA 0.668 5.018 4.350 0.000 0.000 0.290 20 T C -0.136 174.547 174.700 -0.028 0.000 0.993 20 T CA -0.199 61.895 62.100 -0.010 0.000 0.975 20 T CB 1.879 70.749 68.868 0.003 0.000 0.981 20 T HN 0.669 nan 8.240 nan 0.000 0.439 21 T N -1.058 113.492 114.554 -0.006 0.000 2.930 21 T HA 0.804 5.154 4.350 0.000 0.000 0.290 21 T C -0.211 174.516 174.700 0.044 0.000 1.052 21 T CA -0.945 61.155 62.100 -0.000 0.000 1.017 21 T CB 1.727 70.599 68.868 0.006 0.000 1.137 21 T HN 0.910 nan 8.240 nan 0.000 0.511 22 T N -1.218 113.387 114.554 0.085 0.000 3.068 22 T HA 0.664 5.014 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 0.026 62.186 62.100 0.100 0.000 1.155 22 T CB 0.262 69.207 68.868 0.129 0.000 1.060 22 T HN 1.856 nan 8.240 nan 0.000 0.513 23 G N 2.928 111.775 108.800 0.079 0.000 2.523 23 G HA2 -0.022 3.938 3.960 0.000 0.000 0.271 23 G HA3 -0.022 3.938 3.960 0.000 0.000 0.271 23 G C 0.885 175.832 174.900 0.079 0.000 1.146 23 G CA 0.050 45.195 45.100 0.074 0.000 0.961 23 G HN 1.710 nan 8.290 nan 0.000 0.549 24 A N -0.934 121.942 122.820 0.094 0.000 2.308 24 A HA 0.597 4.917 4.320 0.000 0.000 0.217 24 A C 0.606 178.260 177.584 0.117 0.000 1.216 24 A CA 1.082 53.170 52.037 0.085 0.000 0.864 24 A CB 0.010 19.054 19.000 0.073 0.000 0.902 24 A HN 1.487 nan 8.150 nan 0.000 0.499 25 Y N 0.584 120.892 120.300 0.013 0.000 2.316 25 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 25 Y C -0.104 175.803 175.900 0.012 0.000 1.083 25 Y CA -1.288 56.818 58.100 0.011 0.000 1.206 25 Y CB 0.437 38.903 38.460 0.010 0.000 1.195 25 Y HN 0.142 nan 8.280 nan 0.000 0.497 26 I N 7.781 127.950 120.570 -0.669 0.000 2.278 26 I HA 0.165 4.335 4.170 0.000 0.000 0.296 26 I C 1.102 176.767 176.117 -0.754 0.000 1.121 26 I CA 0.040 61.035 61.300 -0.508 0.000 1.267 26 I CB 0.641 38.443 38.000 -0.330 0.000 1.447 26 I HN 0.909 nan 8.210 nan 0.000 0.509 27 A N 5.554 128.145 122.820 -0.382 0.000 1.902 27 A HA -0.118 4.202 4.320 0.000 0.000 0.217 27 A C 1.110 178.634 177.584 -0.101 0.000 1.181 27 A CA 1.466 53.420 52.037 -0.138 0.000 0.623 27 A CB -0.106 18.922 19.000 0.047 0.000 0.818 27 A HN 0.678 nan 8.150 nan 0.000 0.443 28 N N -1.278 117.364 118.700 -0.097 0.000 2.371 28 N HA 0.251 4.991 4.740 0.000 0.000 0.291 28 N C 0.218 175.685 175.510 -0.071 0.000 1.053 28 N CA -0.404 52.611 53.050 -0.058 0.000 0.870 28 N CB 1.486 39.963 38.487 -0.017 0.000 1.503 28 N HN 0.407 nan 8.380 nan 0.000 0.485 29 R N 1.260 121.720 120.500 -0.068 0.000 2.362 29 R HA 0.190 4.530 4.340 0.000 0.000 0.227 29 R C 0.340 176.618 176.300 -0.036 0.000 0.905 29 R CA 0.243 56.306 56.100 -0.062 0.000 1.067 29 R CB -0.076 30.181 30.300 -0.072 0.000 1.078 29 R HN 0.185 nan 8.270 nan 0.000 0.516 30 V N -1.722 118.178 119.914 -0.022 0.000 2.838 30 V HA 0.317 4.437 4.120 0.000 0.000 0.363 30 V C -0.176 175.921 176.094 0.004 0.000 1.324 30 V CA -0.766 61.529 62.300 -0.008 0.000 1.220 30 V CB 0.251 32.071 31.823 -0.005 0.000 1.328 30 V HN 0.026 nan 8.190 nan 0.000 0.595 31 T N 1.996 116.552 114.554 0.004 0.000 2.903 31 T HA 0.197 4.547 4.350 0.000 0.000 0.314 31 T C -0.171 174.547 174.700 0.031 0.000 1.078 31 T CA 0.888 62.998 62.100 0.018 0.000 1.114 31 T CB 0.931 69.808 68.868 0.016 0.000 0.987 31 T HN 0.668 nan 8.240 nan 0.000 0.548 32 D N 0.925 121.352 120.400 0.045 0.000 2.464 32 D HA 0.236 4.876 4.640 0.000 0.000 0.243 32 D C 0.414 176.762 176.300 0.080 0.000 1.104 32 D CA -0.634 53.406 54.000 0.067 0.000 0.883 32 D CB 0.598 41.446 40.800 0.080 0.000 1.050 32 D HN 0.367 nan 8.370 nan 0.000 0.524 33 K N 2.453 122.900 120.400 0.079 0.000 2.444 33 K HA 0.200 4.520 4.320 0.000 0.000 0.193 33 K C 0.315 176.987 176.600 0.121 0.000 1.024 33 K CA 0.101 56.438 56.287 0.084 0.000 1.077 33 K CB 0.502 33.039 32.500 0.062 0.000 0.833 33 K HN 0.347 nan 8.250 nan 0.000 0.517 34 L N 2.167 123.492 121.223 0.170 0.000 2.288 34 L HA 0.187 4.527 4.340 0.000 0.000 0.283 34 L C -0.353 176.737 176.870 0.366 0.000 1.072 34 L CA -0.317 54.695 54.840 0.286 0.000 0.862 34 L CB 0.846 43.078 42.059 0.289 0.000 1.245 34 L HN -0.050 nan 8.230 nan 0.000 0.432 35 T N 2.720 117.424 114.554 0.250 0.000 2.829 35 T HA 0.323 4.673 4.350 0.000 0.000 0.282 35 T C 0.105 174.699 174.700 -0.177 0.000 0.990 35 T CA -0.542 61.591 62.100 0.055 0.000 1.028 35 T CB 1.746 70.655 68.868 0.069 0.000 0.951 35 T HN 0.393 nan 8.240 nan 0.000 0.460 36 R N 2.552 122.648 120.500 -0.673 0.000 2.221 36 R HA 0.373 4.713 4.340 0.000 0.000 0.327 36 R C 0.789 176.814 176.300 -0.459 0.000 1.033 36 R CA -0.177 55.226 56.100 -1.162 0.000 0.887 36 R CB 0.666 30.022 30.300 -1.574 0.000 1.057 36 R HN 0.601 nan 8.270 nan 0.000 0.455 37 V N 0.297 120.060 119.914 -0.251 0.000 3.645 37 V HA 0.333 4.453 4.120 0.000 0.000 0.275 37 V C -0.136 175.989 176.094 0.053 0.000 1.356 37 V CA 0.112 62.392 62.300 -0.033 0.000 1.051 37 V CB -0.253 31.638 31.823 0.113 0.000 0.828 37 V HN 0.825 nan 8.190 nan 0.000 0.441 38 H N -1.113 117.886 119.070 -0.118 0.000 2.987 38 H HA 0.301 4.857 4.556 0.000 0.000 0.316 38 H C 0.250 175.597 175.328 0.031 0.000 1.380 38 H CA -0.088 55.944 56.048 -0.026 0.000 1.160 38 H CB 1.320 31.099 29.762 0.027 0.000 1.865 38 H HN -0.078 nan 8.280 nan 0.000 0.521 39 D N 1.454 121.662 120.400 -0.320 0.000 2.192 39 D HA -0.183 4.457 4.640 0.000 0.000 0.189 39 D C 0.160 176.646 176.300 0.309 0.000 1.007 39 D CA 1.694 55.687 54.000 -0.011 0.000 0.859 39 D CB 0.245 40.993 40.800 -0.087 0.000 0.936 39 D HN 0.365 nan 8.370 nan 0.000 0.447 40 K N -0.285 120.337 120.400 0.368 0.000 2.934 40 K HA 0.362 4.682 4.320 0.000 0.000 0.210 40 K C -0.412 176.471 176.600 0.473 0.000 1.122 40 K CA -0.077 56.477 56.287 0.444 0.000 1.033 40 K CB 1.228 33.948 32.500 0.367 0.000 0.779 40 K HN 0.061 nan 8.250 nan 0.000 0.459 41 I N 0.848 121.728 120.570 0.517 0.000 2.497 41 I HA 0.364 4.534 4.170 0.000 0.000 0.284 41 I C -1.176 175.207 176.117 0.445 0.000 1.060 41 I CA -0.811 60.744 61.300 0.425 0.000 1.071 41 I CB 0.983 39.144 38.000 0.270 0.000 1.216 41 I HN -0.003 nan 8.210 nan 0.000 0.442 42 W N 5.706 127.098 121.300 0.153 0.000 2.894 42 W HA 0.738 5.398 4.660 0.000 0.000 0.345 42 W C -0.348 176.228 176.519 0.096 0.000 1.152 42 W CA -0.780 56.645 57.345 0.133 0.000 1.089 42 W CB 1.474 31.000 29.460 0.109 0.000 1.454 42 W HN 0.574 nan 8.180 nan 0.000 0.589 43 C N -0.805 118.674 119.300 0.298 0.000 3.090 43 C HA 0.854 5.314 4.460 0.000 0.000 0.305 43 C C -0.719 174.339 174.990 0.113 0.000 1.292 43 C CA -1.092 57.984 59.018 0.098 0.000 1.482 43 C CB 0.739 28.408 27.740 -0.119 0.000 1.897 43 C HN 0.643 nan 8.230 nan 0.000 0.469 44 C N 2.157 121.481 119.300 0.039 0.000 2.329 44 C HA 0.727 5.187 4.460 0.000 0.000 0.329 44 C C 0.379 175.379 174.990 0.016 0.000 1.275 44 C CA -0.328 58.721 59.018 0.052 0.000 1.726 44 C CB 0.073 27.839 27.740 0.043 0.000 2.291 44 C HN 0.935 nan 8.230 nan 0.000 0.514 45 R N 2.061 122.587 120.500 0.043 0.000 2.407 45 R HA 0.673 5.013 4.340 0.000 0.000 0.303 45 R C -0.231 176.093 176.300 0.039 0.000 0.981 45 R CA 0.076 56.200 56.100 0.040 0.000 0.905 45 R CB 1.691 32.029 30.300 0.064 0.000 1.099 45 R HN 0.909 nan 8.270 nan 0.000 0.459 46 S N 0.729 116.449 115.700 0.035 0.000 2.556 46 S HA 0.874 5.344 4.470 0.000 0.000 0.271 46 S C 0.017 174.640 174.600 0.039 0.000 1.135 46 S CA -0.102 58.120 58.200 0.035 0.000 0.858 46 S CB 2.375 65.593 63.200 0.030 0.000 1.114 46 S HN 0.974 nan 8.310 nan 0.000 0.468 47 G N 1.244 110.067 108.800 0.039 0.000 2.451 47 G HA2 0.081 4.041 3.960 0.000 0.000 0.208 47 G HA3 0.081 4.041 3.960 0.000 0.000 0.208 47 G C -0.109 174.815 174.900 0.041 0.000 1.248 47 G CA -0.282 44.841 45.100 0.039 0.000 0.989 47 G HN 1.990 nan 8.290 nan 0.000 0.559 48 S N 0.835 116.560 115.700 0.041 0.000 2.515 48 S HA 0.476 4.946 4.470 0.000 0.000 0.285 48 S C 1.780 176.407 174.600 0.044 0.000 1.265 48 S CA 0.775 58.999 58.200 0.040 0.000 1.079 48 S CB 0.682 63.904 63.200 0.037 0.000 0.877 48 S HN 2.150 nan 8.310 nan 0.000 0.493 49 A N 5.704 128.549 122.820 0.042 0.000 1.933 49 A HA 0.079 4.399 4.320 0.000 0.000 0.218 49 A C 2.400 180.010 177.584 0.043 0.000 1.175 49 A CA 1.791 53.854 52.037 0.044 0.000 0.628 49 A CB -1.296 17.728 19.000 0.039 0.000 0.814 49 A HN 1.213 nan 8.150 nan 0.000 0.444 50 A N 0.115 122.957 122.820 0.038 0.000 1.877 50 A HA -0.178 4.142 4.320 0.000 0.000 0.216 50 A C 1.812 179.419 177.584 0.039 0.000 1.186 50 A CA 1.913 53.970 52.037 0.034 0.000 0.620 50 A CB -0.616 18.401 19.000 0.028 0.000 0.822 50 A HN 0.450 nan 8.150 nan 0.000 0.443 51 D N -0.310 120.115 120.400 0.043 0.000 2.084 51 D HA -0.138 4.502 4.640 0.000 0.000 0.194 51 D C 2.401 178.743 176.300 0.071 0.000 0.990 51 D CA 2.449 56.479 54.000 0.051 0.000 0.826 51 D CB -0.834 39.996 40.800 0.050 0.000 0.971 51 D HN 0.608 nan 8.370 nan 0.000 0.453 52 T N -1.385 113.216 114.554 0.079 0.000 2.821 52 T HA -0.148 4.202 4.350 0.000 0.000 0.267 52 T C 1.927 176.695 174.700 0.114 0.000 1.046 52 T CA 1.080 63.246 62.100 0.110 0.000 1.139 52 T CB -0.309 68.617 68.868 0.097 0.000 0.871 52 T HN 0.146 nan 8.240 nan 0.000 0.454 53 Q N 0.911 120.759 119.800 0.079 0.000 2.046 53 Q HA 0.084 4.424 4.340 0.000 0.000 0.200 53 Q C 2.853 178.886 176.000 0.055 0.000 0.975 53 Q CA 1.457 57.300 55.803 0.065 0.000 0.836 53 Q CB -0.458 28.308 28.738 0.045 0.000 0.896 53 Q HN 0.732 nan 8.270 nan 0.000 0.428 54 A N 0.793 123.640 122.820 0.046 0.000 1.902 54 A HA -0.172 4.148 4.320 0.000 0.000 0.217 54 A C 2.008 179.612 177.584 0.034 0.000 1.181 54 A CA 1.111 53.165 52.037 0.029 0.000 0.623 54 A CB -0.592 18.422 19.000 0.023 0.000 0.818 54 A HN 0.301 nan 8.150 nan 0.000 0.443 55 I N -0.423 120.186 120.570 0.066 0.000 2.202 55 I HA -0.261 3.909 4.170 0.000 0.000 0.242 55 I C 3.004 179.133 176.117 0.020 0.000 1.091 55 I CA 1.044 62.385 61.300 0.069 0.000 1.368 55 I CB -0.367 37.728 38.000 0.158 0.000 1.058 55 I HN 0.362 nan 8.210 nan 0.000 0.410 56 A N 0.531 123.421 122.820 0.116 0.000 1.902 56 A HA -0.251 4.069 4.320 0.000 0.000 0.217 56 A C 1.935 179.520 177.584 0.002 0.000 1.181 56 A CA 2.122 54.222 52.037 0.105 0.000 0.623 56 A CB -0.651 18.471 19.000 0.202 0.000 0.818 56 A HN 0.342 nan 8.150 nan 0.000 0.443 57 D N 0.007 120.417 120.400 0.017 0.000 2.104 57 D HA -0.151 4.489 4.640 0.000 0.000 0.194 57 D C 1.797 178.102 176.300 0.009 0.000 0.994 57 D CA 1.317 55.321 54.000 0.006 0.000 0.830 57 D CB -0.365 40.434 40.800 -0.002 0.000 0.959 57 D HN 0.519 nan 8.370 nan 0.000 0.452 58 I N 0.168 120.738 120.570 0.000 0.000 2.252 58 I HA -0.217 3.953 4.170 0.000 0.000 0.245 58 I C 2.372 178.563 176.117 0.123 0.000 1.102 58 I CA 0.492 61.818 61.300 0.043 0.000 1.385 58 I CB 0.011 38.040 38.000 0.048 0.000 1.064 58 I HN -0.105 nan 8.210 nan 0.000 0.414 59 V N 0.472 120.350 119.914 -0.060 0.000 2.295 59 V HA -0.351 3.769 4.120 0.000 0.000 0.246 59 V C 2.465 178.518 176.094 -0.069 0.000 1.049 59 V CA 2.237 64.419 62.300 -0.196 0.000 1.024 59 V CB -0.714 30.599 31.823 -0.849 0.000 0.648 59 V HN 0.534 nan 8.190 nan 0.000 0.447 60 Q N -0.762 119.009 119.800 -0.048 0.000 2.135 60 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 60 Q C 2.223 178.241 176.000 0.031 0.000 0.981 60 Q CA 2.531 58.334 55.803 0.001 0.000 0.856 60 Q CB -0.406 28.332 28.738 -0.000 0.000 0.902 60 Q HN 0.801 nan 8.270 nan 0.000 0.425 61 Y N 0.084 120.343 120.300 -0.068 0.000 2.145 61 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 61 Y C 2.105 177.954 175.900 -0.085 0.000 1.145 61 Y CA 2.134 60.174 58.100 -0.101 0.000 1.148 61 Y CB -0.547 37.804 38.460 -0.180 0.000 0.981 61 Y HN 0.259 nan 8.280 nan 0.000 0.507 62 H N 0.394 119.309 119.070 -0.258 0.000 2.387 62 H HA -0.142 4.414 4.556 0.000 0.000 0.299 62 H C 2.294 177.505 175.328 -0.194 0.000 1.099 62 H CA 2.111 57.977 56.048 -0.304 0.000 1.315 62 H CB -0.288 29.422 29.762 -0.087 0.000 1.380 62 H HN 0.417 nan 8.280 nan 0.000 0.513 63 L N 0.235 121.452 121.223 -0.010 0.000 2.156 63 L HA -0.101 4.239 4.340 0.000 0.000 0.208 63 L C 2.585 179.480 176.870 0.041 0.000 1.095 63 L CA 0.979 55.807 54.840 -0.020 0.000 0.770 63 L CB -0.314 41.700 42.059 -0.076 0.000 0.914 63 L HN 0.252 nan 8.230 nan 0.000 0.439 64 E N 0.806 121.002 120.200 -0.006 0.000 2.077 64 E HA -0.268 4.082 4.350 0.000 0.000 0.193 64 E C 2.205 178.765 176.600 -0.066 0.000 0.989 64 E CA 1.151 57.552 56.400 0.002 0.000 0.800 64 E CB -0.001 29.679 29.700 -0.033 0.000 0.746 64 E HN 0.263 nan 8.360 nan 0.000 0.452 65 L N 0.222 121.324 121.223 -0.202 0.000 2.072 65 L HA -0.107 4.233 4.340 0.000 0.000 0.205 65 L C 2.179 178.963 176.870 -0.143 0.000 1.079 65 L CA 1.789 56.496 54.840 -0.222 0.000 0.752 65 L CB -0.882 40.947 42.059 -0.383 0.000 0.906 65 L HN 0.311 nan 8.230 nan 0.000 0.436 66 Y N -0.023 120.184 120.300 -0.155 0.000 2.128 66 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 66 Y C 2.337 178.160 175.900 -0.127 0.000 1.154 66 Y CA 2.537 60.596 58.100 -0.068 0.000 1.149 66 Y CB -0.483 37.994 38.460 0.028 0.000 0.976 66 Y HN 0.216 nan 8.280 nan 0.000 0.505 67 T N -0.616 114.041 114.554 0.172 0.000 2.746 67 T HA -0.194 4.156 4.350 0.000 0.000 0.267 67 T C 2.028 176.688 174.700 -0.066 0.000 1.039 67 T CA 1.620 63.789 62.100 0.114 0.000 1.142 67 T CB -0.515 68.469 68.868 0.193 0.000 0.866 67 T HN 0.343 nan 8.240 nan 0.000 0.444 68 S N 1.540 117.172 115.700 -0.113 0.000 2.402 68 S HA -0.175 4.295 4.470 0.000 0.000 0.233 68 S C 2.139 176.583 174.600 -0.259 0.000 1.030 68 S CA 1.285 59.395 58.200 -0.150 0.000 1.003 68 S CB -0.268 62.844 63.200 -0.145 0.000 0.813 68 S HN 0.635 nan 8.310 nan 0.000 0.477 69 Q N -1.556 117.946 119.800 -0.497 0.000 2.390 69 Q HA 0.212 4.553 4.340 0.000 0.000 0.216 69 Q C -0.118 175.416 176.000 -0.776 0.000 0.916 69 Q CA 0.451 55.791 55.803 -0.772 0.000 0.911 69 Q CB 0.332 28.290 28.738 -1.300 0.000 1.035 69 Q HN 0.574 nan 8.270 nan 0.000 0.541 73 T N 3.240 117.910 114.554 0.194 0.000 2.908 73 T HA 0.397 4.747 4.350 0.000 0.000 0.301 73 T C -1.881 172.909 174.700 0.150 0.000 1.019 73 T CA 0.170 62.369 62.100 0.166 0.000 1.152 73 T CB 0.892 69.853 68.868 0.155 0.000 0.966 73 T HN 0.469 nan 8.240 nan 0.000 0.540 74 P HA 0.263 nan 4.420 nan 0.000 0.282 74 P C -0.210 176.946 177.300 -0.240 0.000 1.249 74 P CA -0.658 62.213 63.100 -0.382 0.000 0.806 74 P CB 0.936 32.139 31.700 -0.827 0.000 0.984 75 S N 0.967 116.548 115.700 -0.199 0.000 2.634 75 S HA 0.134 4.604 4.470 0.000 0.000 0.261 75 S C 1.309 175.837 174.600 -0.120 0.000 1.271 75 S CA -0.071 58.063 58.200 -0.110 0.000 0.985 75 S CB -0.346 62.809 63.200 -0.075 0.000 0.968 75 S HN 0.460 nan 8.310 nan 0.000 0.568 76 T N 0.501 115.033 114.554 -0.037 0.000 2.857 76 T HA -0.060 4.290 4.350 0.000 0.000 0.266 76 T C 1.663 176.267 174.700 -0.160 0.000 1.048 76 T CA 1.493 63.597 62.100 0.007 0.000 1.139 76 T CB -0.493 68.473 68.868 0.163 0.000 0.874 76 T HN 0.814 nan 8.240 nan 0.000 0.455 77 E N 0.535 120.626 120.200 -0.183 0.000 2.085 77 E HA -0.163 4.187 4.350 0.000 0.000 0.194 77 E C 2.051 178.434 176.600 -0.363 0.000 0.994 77 E CA 1.323 57.473 56.400 -0.417 0.000 0.801 77 E CB -0.051 29.566 29.700 -0.137 0.000 0.743 77 E HN 0.345 nan 8.360 nan 0.000 0.453 78 T N 0.373 114.772 114.554 -0.258 0.000 2.746 78 T HA -0.118 4.232 4.350 0.000 0.000 0.267 78 T C 1.792 176.340 174.700 -0.253 0.000 1.039 78 T CA 1.244 63.183 62.100 -0.268 0.000 1.142 78 T CB -0.256 68.387 68.868 -0.375 0.000 0.866 78 T HN 0.345 nan 8.240 nan 0.000 0.444 79 A N 1.342 124.031 122.820 -0.218 0.000 1.902 79 A HA 0.148 4.468 4.320 0.000 0.000 0.217 79 A C 2.610 180.217 177.584 0.038 0.000 1.181 79 A CA 1.813 53.798 52.037 -0.086 0.000 0.623 79 A CB -1.015 17.991 19.000 0.010 0.000 0.818 79 A HN 0.505 nan 8.150 nan 0.000 0.443 80 A N -0.964 121.775 122.820 -0.135 0.000 1.969 80 A HA -0.066 4.254 4.320 0.000 0.000 0.218 80 A C 2.438 179.971 177.584 -0.085 0.000 1.169 80 A CA 2.017 53.968 52.037 -0.144 0.000 0.635 80 A CB -0.851 17.772 19.000 -0.629 0.000 0.810 80 A HN 0.527 nan 8.150 nan 0.000 0.445 81 S N -0.581 115.020 115.700 -0.164 0.000 2.356 81 S HA -0.133 4.337 4.470 0.000 0.000 0.223 81 S C 1.931 176.482 174.600 -0.082 0.000 1.032 81 S CA 1.689 59.813 58.200 -0.126 0.000 1.005 81 S CB -0.463 62.647 63.200 -0.149 0.000 0.867 81 S HN 0.310 nan 8.310 nan 0.000 0.449 82 V N 1.130 120.979 119.914 -0.109 0.000 2.295 82 V HA -0.114 4.006 4.120 0.000 0.000 0.246 82 V C 2.096 178.135 176.094 -0.091 0.000 1.049 82 V CA 1.971 64.175 62.300 -0.161 0.000 1.024 82 V CB -0.946 30.726 31.823 -0.252 0.000 0.648 82 V HN 0.463 nan 8.190 nan 0.000 0.447 83 F N 0.777 120.692 119.950 -0.060 0.000 2.091 83 F HA -0.213 4.314 4.527 0.000 0.000 0.299 83 F C 2.548 178.345 175.800 -0.004 0.000 1.103 83 F CA 2.270 60.261 58.000 -0.015 0.000 1.228 83 F CB -0.470 38.525 39.000 -0.009 0.000 0.984 83 F HN 0.042 nan 8.300 nan 0.000 0.477 84 K N 0.628 121.138 120.400 0.184 0.000 2.026 84 K HA -0.241 4.079 4.320 0.000 0.000 0.208 84 K C 2.045 178.705 176.600 0.099 0.000 1.048 84 K CA 1.842 58.192 56.287 0.105 0.000 0.929 84 K CB -0.384 32.126 32.500 0.018 0.000 0.713 84 K HN 0.146 nan 8.250 nan 0.000 0.439 85 E N 1.052 121.279 120.200 0.046 0.000 2.070 85 E HA -0.144 4.206 4.350 0.000 0.000 0.197 85 E C 2.147 178.800 176.600 0.088 0.000 1.004 85 E CA 1.408 57.839 56.400 0.053 0.000 0.805 85 E CB -0.269 29.418 29.700 -0.021 0.000 0.744 85 E HN 0.354 nan 8.360 nan 0.000 0.451 86 L N -0.741 120.517 121.223 0.059 0.000 2.017 86 L HA -0.234 4.106 4.340 0.000 0.000 0.208 86 L C 2.589 179.516 176.870 0.095 0.000 1.073 86 L CA 1.261 56.140 54.840 0.064 0.000 0.745 86 L CB -0.444 41.642 42.059 0.045 0.000 0.894 86 L HN 0.290 nan 8.230 nan 0.000 0.432 87 C N -1.601 117.780 119.300 0.134 0.000 2.435 87 C HA -0.186 4.274 4.460 0.000 0.000 0.279 87 C C 2.672 177.744 174.990 0.136 0.000 1.321 87 C CA 0.365 59.463 59.018 0.134 0.000 1.752 87 C CB -0.769 27.064 27.740 0.156 0.000 1.959 87 C HN 0.513 nan 8.230 nan 0.000 0.500 88 Y N 1.775 122.094 120.300 0.032 0.000 2.153 88 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 88 Y C 2.450 178.359 175.900 0.015 0.000 1.119 88 Y CA 1.713 59.824 58.100 0.019 0.000 1.116 88 Y CB -0.264 38.201 38.460 0.008 0.000 1.004 88 Y HN 0.078 nan 8.280 nan 0.000 0.501 89 E N 0.627 120.846 120.200 0.031 0.000 2.209 89 E HA -0.169 4.181 4.350 0.000 0.000 0.196 89 E C 0.519 177.064 176.600 -0.092 0.000 0.993 89 E CA 1.227 57.591 56.400 -0.061 0.000 0.819 89 E CB -0.235 29.496 29.700 0.052 0.000 0.745 89 E HN 0.451 nan 8.360 nan 0.000 0.477 90 N N -0.161 118.509 118.700 -0.051 0.000 2.338 90 N HA 0.016 4.756 4.740 0.000 0.000 0.251 90 N C 0.565 176.051 175.510 -0.040 0.000 1.199 90 N CA 0.050 53.078 53.050 -0.036 0.000 0.879 90 N CB 0.594 39.082 38.487 0.002 0.000 1.159 90 N HN 0.252 nan 8.380 nan 0.000 0.514 91 K N -0.511 119.839 120.400 -0.084 0.000 2.218 91 K HA -0.077 4.243 4.320 0.000 0.000 0.205 91 K C 0.275 176.851 176.600 -0.041 0.000 1.046 91 K CA 0.868 57.120 56.287 -0.058 0.000 0.933 91 K CB 0.125 32.563 32.500 -0.104 0.000 0.728 91 K HN -0.059 nan 8.250 nan 0.000 0.454 95 L N 0.426 121.657 121.223 0.013 0.000 2.409 95 L HA 0.593 4.933 4.340 0.000 0.000 0.262 95 L C -0.492 176.396 176.870 0.029 0.000 0.992 95 L CA -0.419 54.437 54.840 0.027 0.000 0.817 95 L CB 2.579 44.661 42.059 0.038 0.000 1.350 95 L HN -0.155 nan 8.230 nan 0.000 0.411 96 T N 1.638 116.213 114.554 0.036 0.000 3.305 96 T HA 0.600 4.950 4.350 0.000 0.000 0.348 96 T C -0.584 174.143 174.700 0.045 0.000 1.394 96 T CA -0.394 61.727 62.100 0.036 0.000 1.549 96 T CB 0.956 69.843 68.868 0.031 0.000 0.962 96 T HN 0.581 nan 8.240 nan 0.000 0.609 97 A N 1.349 124.201 122.820 0.054 0.000 2.343 97 A HA 0.852 5.172 4.320 0.000 0.000 0.308 97 A C 0.238 177.856 177.584 0.057 0.000 1.092 97 A CA -0.892 51.182 52.037 0.063 0.000 0.751 97 A CB 1.255 20.307 19.000 0.087 0.000 1.203 97 A HN 0.688 nan 8.150 nan 0.000 0.452 98 G N 2.039 110.865 108.800 0.044 0.000 2.588 98 G HA2 0.568 4.528 3.960 0.000 0.000 0.312 98 G HA3 0.568 4.528 3.960 0.000 0.000 0.312 98 G C -0.744 174.162 174.900 0.010 0.000 1.257 98 G CA -0.226 44.894 45.100 0.033 0.000 0.994 98 G HN 0.632 nan 8.290 nan 0.000 0.498 99 I N 2.364 122.923 120.570 -0.018 0.000 2.474 99 I HA 0.435 4.605 4.170 0.000 0.000 0.294 99 I C -0.388 175.657 176.117 -0.119 0.000 1.005 99 I CA -0.890 60.349 61.300 -0.102 0.000 1.113 99 I CB 2.499 40.363 38.000 -0.227 0.000 1.289 99 I HN 0.215 nan 8.210 nan 0.000 0.436 100 I N 6.282 126.785 120.570 -0.112 0.000 2.362 100 I HA 0.325 4.495 4.170 0.000 0.000 0.289 100 I C -0.545 175.518 176.117 -0.089 0.000 0.994 100 I CA -0.787 60.476 61.300 -0.062 0.000 1.158 100 I CB 1.747 39.742 38.000 -0.009 0.000 1.315 100 I HN 0.167 nan 8.210 nan 0.000 0.451 101 V N 5.935 125.817 119.914 -0.054 0.000 2.394 101 V HA 0.717 4.837 4.120 0.000 0.000 0.282 101 V C 0.273 176.460 176.094 0.155 0.000 1.031 101 V CA -0.359 61.939 62.300 -0.003 0.000 0.881 101 V CB 1.334 33.149 31.823 -0.013 0.000 0.982 101 V HN 0.833 nan 8.190 nan 0.000 0.451 102 A N 3.671 126.600 122.820 0.182 0.000 2.414 102 A HA 0.995 5.315 4.320 0.000 0.000 0.306 102 A C -0.099 177.635 177.584 0.250 0.000 1.054 102 A CA -0.101 52.059 52.037 0.206 0.000 0.724 102 A CB 2.040 21.144 19.000 0.174 0.000 1.267 102 A HN 1.203 nan 8.150 nan 0.000 0.418 103 G N -0.413 108.527 108.800 0.234 0.000 2.720 103 G HA2 0.528 4.488 3.960 0.000 0.000 0.295 103 G HA3 0.528 4.488 3.960 0.000 0.000 0.295 103 G C -1.950 173.077 174.900 0.212 0.000 1.437 103 G CA -0.440 44.808 45.100 0.246 0.000 0.886 103 G HN 1.053 nan 8.290 nan 0.000 0.509 104 Y N 1.068 121.445 120.300 0.128 0.000 2.341 104 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 104 Y C 0.159 176.108 175.900 0.082 0.000 1.014 104 Y CA -0.133 58.014 58.100 0.079 0.000 1.111 104 Y CB 2.344 40.838 38.460 0.057 0.000 1.194 104 Y HN 0.759 nan 8.280 nan 0.000 0.462 105 D N 0.864 120.671 120.400 -0.988 0.000 3.268 105 D HA 0.125 4.765 4.640 0.000 0.000 0.173 105 D C 0.158 175.905 176.300 -0.922 0.000 1.219 105 D CA 0.517 54.125 54.000 -0.654 0.000 1.514 105 D CB 0.233 40.864 40.800 -0.281 0.000 1.174 105 D HN 0.615 nan 8.370 nan 0.000 0.170 106 N N 0.712 119.335 118.700 -0.129 0.000 2.602 106 N HA -0.371 4.369 4.740 0.000 0.000 0.242 106 N C 0.587 176.013 175.510 -0.139 0.000 1.200 106 N CA 1.776 54.763 53.050 -0.105 0.000 0.848 106 N CB -0.581 37.864 38.487 -0.071 0.000 1.195 106 N HN 0.598 nan 8.380 nan 0.000 0.585 107 K N -1.377 118.872 120.400 -0.252 0.000 2.443 107 K HA -0.233 4.087 4.320 0.000 0.000 0.175 107 K C 0.369 176.849 176.600 -0.200 0.000 1.379 107 K CA 1.869 58.028 56.287 -0.213 0.000 0.413 107 K CB -1.587 30.880 32.500 -0.054 0.000 0.695 107 K HN 0.294 nan 8.250 nan 0.000 0.754 108 G N 1.148 109.933 108.800 -0.025 0.000 2.389 108 G HA2 0.556 4.516 3.960 0.000 0.000 0.328 108 G HA3 0.556 4.516 3.960 0.000 0.000 0.328 108 G C -1.177 173.735 174.900 0.021 0.000 1.133 108 G CA -0.319 44.806 45.100 0.043 0.000 0.891 108 G HN 0.455 nan 8.290 nan 0.000 0.485 109 E N -0.193 120.036 120.200 0.049 0.000 2.367 109 E HA 0.537 4.887 4.350 0.000 0.000 0.273 109 E C -1.452 175.146 176.600 -0.003 0.000 0.903 109 E CA -0.792 55.604 56.400 -0.007 0.000 0.764 109 E CB 3.185 32.912 29.700 0.046 0.000 1.252 109 E HN 0.233 nan 8.360 nan 0.000 0.446 110 V N 2.720 122.524 119.914 -0.184 0.000 2.569 110 V HA 0.336 4.457 4.120 0.000 0.000 0.301 110 V C -1.654 174.244 176.094 -0.327 0.000 1.044 110 V CA -0.750 61.480 62.300 -0.117 0.000 0.874 110 V CB 0.961 32.763 31.823 -0.035 0.000 1.002 110 V HN 0.560 nan 8.190 nan 0.000 0.424 111 Y N 1.897 122.198 120.300 0.002 0.000 2.364 111 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 111 Y C 0.510 176.397 175.900 -0.021 0.000 0.975 111 Y CA -0.599 57.496 58.100 -0.009 0.000 1.089 111 Y CB 2.263 40.714 38.460 -0.014 0.000 1.192 111 Y HN 0.504 nan 8.280 nan 0.000 0.454 112 T N 4.902 119.535 114.554 0.131 0.000 2.807 112 T HA 0.646 4.996 4.350 0.000 0.000 0.279 112 T C -0.822 173.959 174.700 0.135 0.000 0.993 112 T CA -0.523 61.629 62.100 0.087 0.000 0.970 112 T CB 0.143 69.035 68.868 0.041 0.000 0.950 112 T HN 0.533 nan 8.240 nan 0.000 0.441 113 I N 8.653 129.269 120.570 0.077 0.000 2.428 113 I HA 0.335 4.505 4.170 0.000 0.000 0.279 113 I C -1.997 174.173 176.117 0.089 0.000 1.040 113 I CA -2.224 59.127 61.300 0.086 0.000 1.171 113 I CB 1.739 39.767 38.000 0.046 0.000 1.312 113 I HN 0.444 nan 8.210 nan 0.000 0.470 114 P HA 0.142 nan 4.420 nan 0.000 0.277 114 P C 0.986 178.340 177.300 0.090 0.000 1.276 114 P CA -0.521 62.637 63.100 0.097 0.000 0.788 114 P CB 1.475 33.237 31.700 0.104 0.000 1.114 115 L N 0.954 122.219 121.223 0.070 0.000 1.991 115 L HA -0.215 4.125 4.340 0.000 0.000 0.221 115 L C 2.850 179.767 176.870 0.077 0.000 1.079 115 L CA 3.018 57.896 54.840 0.063 0.000 0.778 115 L CB -2.129 39.957 42.059 0.045 0.000 0.893 115 L HN 0.636 nan 8.230 nan 0.000 0.437 116 G N -2.174 106.679 108.800 0.089 0.000 2.485 116 G HA2 0.013 3.973 3.960 0.000 0.000 0.221 116 G HA3 0.013 3.973 3.960 0.000 0.000 0.221 116 G C 1.199 176.196 174.900 0.162 0.000 1.115 116 G CA 1.067 46.232 45.100 0.108 0.000 0.751 116 G HN 0.897 nan 8.290 nan 0.000 0.567 117 G N -1.143 107.755 108.800 0.165 0.000 2.143 117 G HA2 -0.049 3.911 3.960 0.000 0.000 0.175 117 G HA3 -0.049 3.911 3.960 0.000 0.000 0.175 117 G C 0.396 175.387 174.900 0.151 0.000 1.004 117 G CA 0.674 45.899 45.100 0.209 0.000 0.671 117 G HN 1.448 nan 8.290 nan 0.000 0.512 118 S N -1.009 114.745 115.700 0.090 0.000 2.693 118 S HA 0.852 5.322 4.470 0.000 0.000 0.276 118 S C 0.139 174.647 174.600 -0.154 0.000 1.192 118 S CA -0.189 57.976 58.200 -0.058 0.000 0.994 118 S CB 2.656 65.848 63.200 -0.014 0.000 1.012 118 S HN 1.289 nan 8.310 nan 0.000 0.550 119 V N 1.098 120.794 119.914 -0.363 0.000 2.769 119 V HA 0.588 4.708 4.120 0.000 0.000 0.312 119 V C -0.844 174.903 176.094 -0.578 0.000 1.061 119 V CA -0.726 61.408 62.300 -0.277 0.000 0.931 119 V CB 1.447 33.209 31.823 -0.102 0.000 1.010 119 V HN 0.989 nan 8.190 nan 0.000 0.433 120 H N 2.180 121.292 119.070 0.071 0.000 3.018 120 H HA 0.397 4.953 4.556 0.000 0.000 0.334 120 H C -0.874 174.441 175.328 -0.021 0.000 0.983 120 H CA -0.691 55.368 56.048 0.019 0.000 1.363 120 H CB 2.398 32.148 29.762 -0.021 0.000 1.668 120 H HN 0.677 nan 8.280 nan 0.000 0.513 121 K N 4.311 124.712 120.400 0.002 0.000 2.234 121 K HA 0.550 4.870 4.320 0.000 0.000 0.282 121 K C -0.963 175.525 176.600 -0.187 0.000 1.039 121 K CA -0.309 55.816 56.287 -0.271 0.000 0.928 121 K CB 0.619 32.916 32.500 -0.338 0.000 1.039 121 K HN 0.464 nan 8.250 nan 0.000 0.470 122 L N 4.516 125.599 121.223 -0.232 0.000 2.403 122 L HA 0.387 4.727 4.340 0.000 0.000 0.253 122 L C -2.050 174.721 176.870 -0.165 0.000 1.045 122 L CA -2.213 52.512 54.840 -0.192 0.000 0.845 122 L CB 2.091 44.000 42.059 -0.249 0.000 1.447 122 L HN 0.466 nan 8.230 nan 0.000 0.411 123 P HA -0.065 nan 4.420 nan 0.000 0.219 123 P C -1.235 176.067 177.300 0.002 0.000 1.150 123 P CA 1.201 64.306 63.100 0.007 0.000 0.814 123 P CB 0.117 31.871 31.700 0.089 0.000 0.787 124 Y N -3.966 116.132 120.300 -0.336 0.000 2.702 124 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 124 Y C -2.046 173.729 175.900 -0.208 0.000 1.203 124 Y CA -1.907 56.036 58.100 -0.261 0.000 1.072 124 Y CB 0.417 38.629 38.460 -0.413 0.000 1.327 124 Y HN -0.137 nan 8.280 nan 0.000 0.456 125 A N 2.405 125.118 122.820 -0.178 0.000 2.572 125 A HA 0.846 5.166 4.320 0.000 0.000 0.295 125 A C -1.542 175.996 177.584 -0.077 0.000 1.072 125 A CA -0.524 51.354 52.037 -0.266 0.000 0.691 125 A CB 1.408 20.309 19.000 -0.165 0.000 1.291 125 A HN 1.372 nan 8.150 nan 0.000 0.404 126 I N -1.761 118.723 120.570 -0.143 0.000 2.730 126 I HA 0.991 5.161 4.170 0.000 0.000 0.298 126 I C -0.275 175.791 176.117 -0.085 0.000 1.089 126 I CA -0.964 60.277 61.300 -0.098 0.000 1.041 126 I CB 2.163 40.065 38.000 -0.163 0.000 1.235 126 I HN 1.210 nan 8.210 nan 0.000 0.423 127 A N 2.971 125.772 122.820 -0.032 0.000 2.586 127 A HA 0.978 5.298 4.320 0.000 0.000 0.290 127 A C -0.267 177.328 177.584 0.019 0.000 1.086 127 A CA -0.262 51.777 52.037 0.004 0.000 0.665 127 A CB 0.900 19.904 19.000 0.006 0.000 1.279 127 A HN 2.356 nan 8.150 nan 0.000 0.423 128 G N -0.859 107.958 108.800 0.029 0.000 2.612 128 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 128 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 128 G C 0.791 175.711 174.900 0.033 0.000 1.274 128 G CA 0.410 45.530 45.100 0.033 0.000 0.849 128 G HN 2.251 nan 8.290 nan 0.000 0.595 129 S N -0.693 115.030 115.700 0.038 0.000 2.374 129 S HA -0.035 4.435 4.470 0.000 0.000 0.227 129 S C 2.578 177.195 174.600 0.028 0.000 1.037 129 S CA 2.322 60.540 58.200 0.031 0.000 1.024 129 S CB -0.678 62.562 63.200 0.067 0.000 0.861 129 S HN 2.240 nan 8.310 nan 0.000 0.456 130 G N 1.675 110.542 108.800 0.112 0.000 2.471 130 G HA2 -0.092 3.869 3.960 0.000 0.000 0.219 130 G HA3 -0.092 3.869 3.960 0.000 0.000 0.219 130 G C 1.658 176.648 174.900 0.149 0.000 1.125 130 G CA 1.010 46.248 45.100 0.231 0.000 0.775 130 G HN 0.781 nan 8.290 nan 0.000 0.548 131 S N 1.426 117.164 115.700 0.063 0.000 2.387 131 S HA -0.259 4.211 4.470 0.000 0.000 0.230 131 S C 2.432 177.120 174.600 0.147 0.000 1.035 131 S CA 2.342 60.575 58.200 0.054 0.000 1.014 131 S CB -1.309 61.910 63.200 0.032 0.000 0.836 131 S HN 0.560 nan 8.310 nan 0.000 0.466 132 T N -0.700 113.870 114.554 0.028 0.000 2.803 132 T HA -0.075 4.275 4.350 0.000 0.000 0.269 132 T C 1.344 176.035 174.700 -0.014 0.000 1.052 132 T CA 1.210 63.296 62.100 -0.024 0.000 1.136 132 T CB -0.905 67.689 68.868 -0.457 0.000 0.864 132 T HN 0.411 nan 8.240 nan 0.000 0.467 133 F N 1.916 121.978 119.950 0.186 0.000 2.456 133 F HA 0.344 4.871 4.527 0.000 0.000 0.298 133 F C 1.920 177.811 175.800 0.152 0.000 1.104 133 F CA -0.498 57.572 58.000 0.117 0.000 1.435 133 F CB -0.450 38.628 39.000 0.129 0.000 1.078 133 F HN 0.345 nan 8.300 nan 0.000 0.546 134 I N -4.870 115.892 120.570 0.321 0.000 3.927 134 I HA 0.167 4.337 4.170 0.000 0.000 0.332 134 I C 1.259 177.510 176.117 0.223 0.000 1.485 134 I CA -0.187 61.273 61.300 0.266 0.000 1.131 134 I CB -0.798 37.309 38.000 0.178 0.000 1.092 134 I HN -0.087 nan 8.210 nan 0.000 0.410 135 Y N 2.688 123.082 120.300 0.157 0.000 2.089 135 Y HA -0.081 4.469 4.550 0.000 0.000 0.282 135 Y C 2.748 178.745 175.900 0.163 0.000 1.139 135 Y CA 2.497 60.678 58.100 0.134 0.000 1.123 135 Y CB -0.549 37.946 38.460 0.058 0.000 0.980 135 Y HN 0.300 nan 8.280 nan 0.000 0.493 136 G N -1.514 107.471 108.800 0.308 0.000 2.440 136 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 136 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 136 G C 1.549 176.573 174.900 0.207 0.000 1.154 136 G CA 1.110 46.341 45.100 0.218 0.000 0.767 136 G HN 0.496 nan 8.290 nan 0.000 0.552 137 Y N 0.835 121.229 120.300 0.157 0.000 2.145 137 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 137 Y C 2.884 178.906 175.900 0.204 0.000 1.145 137 Y CA 1.629 59.824 58.100 0.159 0.000 1.148 137 Y CB -0.520 38.032 38.460 0.152 0.000 0.981 137 Y HN 0.246 nan 8.280 nan 0.000 0.507 138 C N 0.013 119.472 119.300 0.265 0.000 2.440 138 C HA -0.136 4.324 4.460 0.000 0.000 0.278 138 C C 2.450 177.575 174.990 0.225 0.000 1.295 138 C CA 1.447 60.654 59.018 0.314 0.000 1.738 138 C CB -1.201 26.739 27.740 0.333 0.000 1.987 138 C HN 0.701 nan 8.230 nan 0.000 0.492 139 D N 0.419 120.946 120.400 0.212 0.000 2.219 139 D HA -0.107 4.533 4.640 0.000 0.000 0.205 139 D C 2.083 178.434 176.300 0.086 0.000 0.970 139 D CA 1.029 55.147 54.000 0.197 0.000 0.851 139 D CB 0.046 40.957 40.800 0.185 0.000 0.943 139 D HN 0.299 nan 8.370 nan 0.000 0.488 140 K N -0.315 120.086 120.400 0.002 0.000 2.393 140 K HA 0.115 4.435 4.320 0.000 0.000 0.193 140 K C 0.549 177.051 176.600 -0.163 0.000 1.026 140 K CA 0.308 56.554 56.287 -0.068 0.000 1.064 140 K CB 0.309 32.766 32.500 -0.072 0.000 0.833 140 K HN 0.188 nan 8.250 nan 0.000 0.521 141 N N -0.565 118.004 118.700 -0.218 0.000 2.166 141 N HA 0.058 4.798 4.740 0.000 0.000 0.213 141 N C -0.377 174.818 175.510 -0.525 0.000 1.222 141 N CA -0.290 52.576 53.050 -0.307 0.000 0.900 141 N CB 0.413 38.695 38.487 -0.341 0.000 1.055 141 N HN -0.008 nan 8.380 nan 0.000 0.515 142 F N 1.910 121.445 119.950 -0.692 0.000 2.389 142 F HA 0.467 4.994 4.527 0.000 0.000 0.337 142 F C 0.087 175.573 175.800 -0.523 0.000 1.112 142 F CA -0.346 57.049 58.000 -1.007 0.000 1.192 142 F CB 0.594 39.007 39.000 -0.979 0.000 1.185 142 F HN -0.250 nan 8.300 nan 0.000 0.552 143 R N 3.682 123.190 120.500 -1.654 0.000 2.698 143 R HA 0.234 4.574 4.340 0.000 0.000 0.275 143 R C -1.188 174.269 176.300 -1.405 0.000 1.001 143 R CA -1.021 54.411 56.100 -1.113 0.000 0.896 143 R CB 2.152 32.085 30.300 -0.613 0.000 1.218 143 R HN 0.695 nan 8.270 nan 0.000 0.462 144 E N 0.939 120.700 120.200 -0.732 0.000 2.343 144 E HA 0.094 4.444 4.350 0.000 0.000 0.269 144 E C -0.534 175.939 176.600 -0.212 0.000 1.047 144 E CA -0.071 56.116 56.400 -0.355 0.000 0.874 144 E CB 0.518 30.180 29.700 -0.062 0.000 1.033 144 E HN 0.531 nan 8.360 nan 0.000 0.409 145 N N 1.575 120.231 118.700 -0.073 0.000 2.738 145 N HA -0.220 4.520 4.740 0.000 0.000 0.249 145 N C -0.678 174.826 175.510 -0.011 0.000 1.047 145 N CA 0.005 53.047 53.050 -0.013 0.000 0.707 145 N CB -0.894 37.577 38.487 -0.026 0.000 0.937 145 N HN 0.385 nan 8.380 nan 0.000 0.545 146 M N 0.038 119.631 119.600 -0.012 0.000 2.114 146 M HA 0.204 4.684 4.480 0.000 0.000 0.293 146 M C 1.217 177.591 176.300 0.125 0.000 1.201 146 M CA -0.174 55.105 55.300 -0.035 0.000 1.107 146 M CB 0.558 33.074 32.600 -0.141 0.000 1.405 146 M HN 0.289 nan 8.290 nan 0.000 0.486 147 S N -0.398 115.327 115.700 0.042 0.000 2.669 147 S HA 0.253 4.723 4.470 0.000 0.000 0.270 147 S C 0.729 175.267 174.600 -0.103 0.000 1.225 147 S CA -0.833 57.419 58.200 0.087 0.000 0.991 147 S CB 1.313 64.525 63.200 0.021 0.000 0.987 147 S HN 0.785 nan 8.310 nan 0.000 0.552 148 K N 0.922 121.244 120.400 -0.130 0.000 2.020 148 K HA -0.239 4.081 4.320 0.000 0.000 0.212 148 K C 1.759 178.162 176.600 -0.328 0.000 1.050 148 K CA 2.226 58.213 56.287 -0.500 0.000 0.929 148 K CB -0.526 31.875 32.500 -0.165 0.000 0.714 148 K HN 0.800 nan 8.250 nan 0.000 0.443 149 E N 0.631 120.738 120.200 -0.154 0.000 2.118 149 E HA -0.192 4.158 4.350 0.000 0.000 0.195 149 E C 1.955 178.500 176.600 -0.093 0.000 0.992 149 E CA 1.671 58.011 56.400 -0.101 0.000 0.804 149 E CB -0.063 29.604 29.700 -0.056 0.000 0.741 149 E HN 0.466 nan 8.360 nan 0.000 0.458 150 E N 0.306 120.445 120.200 -0.102 0.000 2.072 150 E HA -0.135 4.215 4.350 0.000 0.000 0.191 150 E C 2.078 178.639 176.600 -0.065 0.000 0.985 150 E CA 1.512 57.862 56.400 -0.084 0.000 0.801 150 E CB -0.124 29.515 29.700 -0.102 0.000 0.750 150 E HN 0.206 nan 8.360 nan 0.000 0.452 151 T N 0.908 115.377 114.554 -0.142 0.000 2.777 151 T HA -0.108 4.242 4.350 0.000 0.000 0.266 151 T C 2.106 176.794 174.700 -0.019 0.000 1.040 151 T CA 0.905 62.953 62.100 -0.087 0.000 1.141 151 T CB -0.160 68.500 68.868 -0.346 0.000 0.868 151 T HN -0.029 nan 8.240 nan 0.000 0.444 152 V N 1.988 121.835 119.914 -0.112 0.000 2.490 152 V HA -0.158 3.962 4.120 0.000 0.000 0.250 152 V C 2.212 178.324 176.094 0.029 0.000 1.061 152 V CA 1.642 63.908 62.300 -0.058 0.000 1.064 152 V CB -0.521 31.251 31.823 -0.084 0.000 0.670 152 V HN 0.415 nan 8.190 nan 0.000 0.461 153 D N -0.773 119.665 120.400 0.064 0.000 2.162 153 D HA -0.104 4.536 4.640 0.000 0.000 0.203 153 D C 1.815 178.272 176.300 0.262 0.000 0.967 153 D CA 0.863 54.961 54.000 0.162 0.000 0.840 153 D CB -0.222 40.630 40.800 0.087 0.000 0.972 153 D HN 0.440 nan 8.370 nan 0.000 0.482 154 F N 1.538 121.505 119.950 0.029 0.000 2.102 154 F HA -0.098 4.429 4.527 0.000 0.000 0.298 154 F C 2.042 177.925 175.800 0.137 0.000 1.105 154 F CA 1.108 59.145 58.000 0.063 0.000 1.239 154 F CB -0.441 38.557 39.000 -0.005 0.000 0.991 154 F HN -0.133 nan 8.300 nan 0.000 0.474 155 I N 0.286 120.816 120.570 -0.066 0.000 2.202 155 I HA -0.297 3.873 4.170 0.000 0.000 0.242 155 I C 2.518 178.574 176.117 -0.101 0.000 1.091 155 I CA 1.675 62.867 61.300 -0.181 0.000 1.368 155 I CB -0.551 37.416 38.000 -0.054 0.000 1.058 155 I HN 0.119 nan 8.210 nan 0.000 0.410 156 K N 0.278 120.674 120.400 -0.006 0.000 2.103 156 K HA -0.240 4.080 4.320 0.000 0.000 0.207 156 K C 2.089 178.642 176.600 -0.078 0.000 1.048 156 K CA 1.718 57.988 56.287 -0.029 0.000 0.930 156 K CB -0.065 32.435 32.500 0.000 0.000 0.716 156 K HN 0.319 nan 8.250 nan 0.000 0.444 157 H N -0.512 118.509 119.070 -0.082 0.000 2.307 157 H HA 0.037 4.593 4.556 0.000 0.000 0.303 157 H C 2.255 177.428 175.328 -0.259 0.000 1.073 157 H CA 1.816 57.794 56.048 -0.117 0.000 1.338 157 H CB -0.234 29.547 29.762 0.031 0.000 1.389 157 H HN 0.125 nan 8.280 nan 0.000 0.503 158 S N 0.377 116.004 115.700 -0.121 0.000 2.359 158 S HA -0.158 4.312 4.470 0.000 0.000 0.222 158 S C 2.248 176.757 174.600 -0.151 0.000 1.038 158 S CA 1.352 59.431 58.200 -0.202 0.000 1.051 158 S CB -0.456 62.561 63.200 -0.305 0.000 0.944 158 S HN 0.260 nan 8.310 nan 0.000 0.433 159 L N 1.727 122.872 121.223 -0.130 0.000 2.191 159 L HA -0.097 4.243 4.340 0.000 0.000 0.212 159 L C 2.736 179.551 176.870 -0.091 0.000 1.103 159 L CA 1.352 56.142 54.840 -0.083 0.000 0.769 159 L CB -0.858 41.157 42.059 -0.072 0.000 0.908 159 L HN 0.468 nan 8.230 nan 0.000 0.438 160 S N -1.139 114.479 115.700 -0.138 0.000 2.402 160 S HA -0.177 4.293 4.470 0.000 0.000 0.229 160 S C 1.936 176.437 174.600 -0.166 0.000 1.021 160 S CA 0.554 58.657 58.200 -0.161 0.000 0.974 160 S CB -0.158 62.916 63.200 -0.211 0.000 0.800 160 S HN 0.376 nan 8.310 nan 0.000 0.484 161 Q N 1.341 121.048 119.800 -0.155 0.000 2.079 161 Q HA 0.137 4.477 4.340 0.000 0.000 0.200 161 Q C 2.656 178.689 176.000 0.055 0.000 0.974 161 Q CA 1.579 57.333 55.803 -0.083 0.000 0.840 161 Q CB -0.955 27.733 28.738 -0.084 0.000 0.898 161 Q HN 0.718 nan 8.270 nan 0.000 0.430 162 A N 0.976 123.847 122.820 0.084 0.000 1.908 162 A HA -0.169 4.151 4.320 0.000 0.000 0.218 162 A C 2.145 179.797 177.584 0.113 0.000 1.181 162 A CA 1.243 53.399 52.037 0.198 0.000 0.627 162 A CB -0.725 18.361 19.000 0.143 0.000 0.818 162 A HN 0.334 nan 8.150 nan 0.000 0.445 163 I N -0.611 119.956 120.570 -0.005 0.000 2.286 163 I HA -0.254 3.916 4.170 0.000 0.000 0.248 163 I C 2.514 178.542 176.117 -0.147 0.000 1.115 163 I CA 1.801 63.068 61.300 -0.055 0.000 1.392 163 I CB -0.238 37.713 38.000 -0.083 0.000 1.065 163 I HN 0.435 nan 8.210 nan 0.000 0.418 164 K N 0.676 120.914 120.400 -0.270 0.000 2.057 164 K HA -0.200 4.120 4.320 0.000 0.000 0.207 164 K C 1.829 178.027 176.600 -0.669 0.000 1.049 164 K CA 1.832 57.790 56.287 -0.548 0.000 0.931 164 K CB -0.171 31.840 32.500 -0.815 0.000 0.714 164 K HN 0.309 nan 8.250 nan 0.000 0.440 165 W N 0.436 121.579 121.300 -0.261 0.000 2.762 165 W HA 0.124 4.784 4.660 0.000 0.000 0.265 165 W C 0.087 176.311 176.519 -0.491 0.000 1.263 165 W CA -0.607 56.432 57.345 -0.510 0.000 1.411 165 W CB 0.271 29.161 29.460 -0.951 0.000 1.065 165 W HN 0.047 nan 8.180 nan 0.000 0.609 166 D N -0.328 120.079 120.400 0.012 0.000 2.396 166 D HA 0.229 4.869 4.640 0.000 0.000 0.225 166 D C 1.465 177.827 176.300 0.104 0.000 1.121 166 D CA -0.046 54.085 54.000 0.219 0.000 0.853 166 D CB 1.304 42.377 40.800 0.455 0.000 1.043 166 D HN 0.058 nan 8.370 nan 0.000 0.500 167 G N 2.195 111.046 108.800 0.084 0.000 2.535 167 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 167 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 167 G C 1.205 176.132 174.900 0.045 0.000 1.122 167 G CA 0.234 45.359 45.100 0.041 0.000 0.769 167 G HN 0.488 nan 8.290 nan 0.000 0.549 168 S N -0.161 115.585 115.700 0.078 0.000 2.593 168 S HA 0.243 4.713 4.470 0.000 0.000 0.217 168 S C 0.798 175.426 174.600 0.046 0.000 0.966 168 S CA -0.162 58.074 58.200 0.060 0.000 0.914 168 S CB 0.272 63.518 63.200 0.077 0.000 0.776 168 S HN 0.247 nan 8.310 nan 0.000 0.523 169 S N 0.142 115.871 115.700 0.048 0.000 2.566 169 S HA 0.876 5.346 4.470 0.000 0.000 0.298 169 S C 0.232 174.829 174.600 -0.005 0.000 1.083 169 S CA -0.516 57.701 58.200 0.029 0.000 0.978 169 S CB 2.054 65.286 63.200 0.054 0.000 1.073 169 S HN 0.511 nan 8.310 nan 0.000 0.491 170 G N -0.517 108.272 108.800 -0.019 0.000 2.327 170 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 170 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 170 G C -0.059 174.817 174.900 -0.040 0.000 1.290 170 G CA 0.340 45.415 45.100 -0.041 0.000 0.857 170 G HN 1.662 nan 8.290 nan 0.000 0.520 171 G N -1.860 106.911 108.800 -0.049 0.000 2.520 171 G HA2 0.298 4.258 3.960 0.000 0.000 0.248 171 G HA3 0.298 4.258 3.960 0.000 0.000 0.248 171 G C 0.697 175.571 174.900 -0.043 0.000 1.161 171 G CA 1.454 46.528 45.100 -0.044 0.000 0.946 171 G HN 2.365 nan 8.290 nan 0.000 0.565 172 V N -0.916 118.978 119.914 -0.033 0.000 3.096 172 V HA 0.839 4.959 4.120 0.000 0.000 0.319 172 V C 0.737 176.813 176.094 -0.030 0.000 1.082 172 V CA -1.114 61.166 62.300 -0.033 0.000 1.022 172 V CB 1.685 33.493 31.823 -0.024 0.000 1.103 172 V HN 0.912 nan 8.190 nan 0.000 0.455 173 I N 2.234 122.783 120.570 -0.035 0.000 2.354 173 I HA 0.538 4.708 4.170 0.000 0.000 0.292 173 I C 0.262 176.365 176.117 -0.024 0.000 0.989 173 I CA -0.453 60.827 61.300 -0.033 0.000 1.188 173 I CB 1.350 39.321 38.000 -0.048 0.000 1.342 173 I HN 0.667 nan 8.210 nan 0.000 0.457 174 R N 6.851 127.344 120.500 -0.012 0.000 2.604 174 R HA 0.790 5.131 4.340 0.000 0.000 0.287 174 R C -0.886 175.405 176.300 -0.014 0.000 0.970 174 R CA -0.757 55.339 56.100 -0.006 0.000 0.946 174 R CB 2.350 32.660 30.300 0.018 0.000 1.127 174 R HN 0.536 nan 8.270 nan 0.000 0.473 175 M N 1.209 120.790 119.600 -0.032 0.000 2.593 175 M HA 0.474 4.954 4.480 0.000 0.000 0.290 175 M C -1.327 174.910 176.300 -0.105 0.000 1.244 175 M CA -1.098 54.169 55.300 -0.054 0.000 0.857 175 M CB 2.936 35.503 32.600 -0.055 0.000 1.738 175 M HN 0.221 nan 8.290 nan 0.000 0.461 176 V N 2.183 122.003 119.914 -0.157 0.000 2.569 176 V HA 0.460 4.580 4.120 0.000 0.000 0.301 176 V C -0.979 174.970 176.094 -0.242 0.000 1.044 176 V CA -0.733 61.378 62.300 -0.315 0.000 0.874 176 V CB 2.379 33.829 31.823 -0.621 0.000 1.002 176 V HN 0.626 nan 8.190 nan 0.000 0.424 177 V N 6.403 126.197 119.914 -0.201 0.000 2.394 177 V HA 0.491 4.611 4.120 0.000 0.000 0.282 177 V C -0.536 175.500 176.094 -0.097 0.000 1.031 177 V CA -0.628 61.622 62.300 -0.082 0.000 0.881 177 V CB 1.454 33.255 31.823 -0.037 0.000 0.982 177 V HN 0.531 nan 8.190 nan 0.000 0.451 178 L N 6.081 127.298 121.223 -0.010 0.000 2.301 178 L HA 0.698 5.038 4.340 0.000 0.000 0.278 178 L C 0.401 177.220 176.870 -0.086 0.000 1.022 178 L CA 0.428 55.261 54.840 -0.013 0.000 0.854 178 L CB 1.307 43.416 42.059 0.084 0.000 1.226 178 L HN 1.003 nan 8.230 nan 0.000 0.429 179 T N -1.218 113.123 114.554 -0.356 0.000 2.804 179 T HA 0.670 5.020 4.350 0.000 0.000 0.290 179 T C 0.964 174.959 174.700 -1.174 0.000 1.099 179 T CA -0.124 61.470 62.100 -0.844 0.000 1.011 179 T CB 1.371 70.029 68.868 -0.351 0.000 1.291 179 T HN 0.251 nan 8.240 nan 0.000 0.523 180 A N 0.091 122.206 122.820 -1.175 0.000 2.070 180 A HA 0.498 4.818 4.320 0.000 0.000 0.220 180 A C 1.525 178.984 177.584 -0.209 0.000 1.159 180 A CA 1.113 52.856 52.037 -0.489 0.000 0.656 180 A CB -1.380 17.559 19.000 -0.103 0.000 0.800 180 A HN 1.312 nan 8.150 nan 0.000 0.453 184 V N 0.916 120.820 119.914 -0.016 0.000 2.487 184 V HA 0.672 4.792 4.120 0.000 0.000 0.298 184 V C -0.465 175.587 176.094 -0.070 0.000 1.028 184 V CA -0.517 61.751 62.300 -0.054 0.000 0.860 184 V CB 1.485 33.322 31.823 0.022 0.000 0.991 184 V HN 0.757 nan 8.190 nan 0.000 0.427 185 E N 4.368 124.497 120.200 -0.118 0.000 2.210 185 E HA 0.503 4.853 4.350 0.000 0.000 0.266 185 E C -0.917 175.604 176.600 -0.131 0.000 0.883 185 E CA -0.871 55.474 56.400 -0.093 0.000 0.761 185 E CB 1.630 31.290 29.700 -0.066 0.000 1.156 185 E HN 0.534 nan 8.360 nan 0.000 0.412 186 R N 4.311 124.757 120.500 -0.090 0.000 2.294 186 R HA 0.488 4.828 4.340 0.000 0.000 0.319 186 R C -0.380 175.888 176.300 -0.054 0.000 0.984 186 R CA -0.410 55.640 56.100 -0.083 0.000 0.861 186 R CB 0.929 31.209 30.300 -0.033 0.000 1.104 186 R HN 0.500 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.189 121.223 -0.056 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 187 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502