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 2gpl_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.354 176.300 0.090 0.000 1.140 -1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 -1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 I N 1.352 121.821 120.570 -0.168 0.000 2.365 2 I HA 0.371 4.541 4.170 0.000 0.000 0.291 2 I C -0.067 175.959 176.117 -0.151 0.000 1.004 2 I CA -0.324 60.831 61.300 -0.242 0.000 1.311 2 I CB 0.690 38.354 38.000 -0.561 0.000 1.401 2 I HN 0.299 nan 8.210 nan 0.000 0.491 3 I N 7.872 128.394 120.570 -0.081 0.000 2.517 3 I HA 0.399 4.569 4.170 0.000 0.000 0.280 3 I C -0.366 175.736 176.117 -0.024 0.000 1.061 3 I CA -0.226 61.053 61.300 -0.035 0.000 1.091 3 I CB 1.626 39.661 38.000 0.059 0.000 1.205 3 I HN 0.334 nan 8.210 nan 0.000 0.459 4 L N 4.551 125.749 121.223 -0.042 0.000 2.341 4 L HA 0.945 5.285 4.340 0.000 0.000 0.267 4 L C 0.241 177.117 176.870 0.011 0.000 1.009 4 L CA -0.677 54.160 54.840 -0.005 0.000 0.819 4 L CB 2.701 44.749 42.059 -0.018 0.000 1.323 4 L HN 0.635 nan 8.230 nan 0.000 0.425 5 G N 1.697 110.530 108.800 0.056 0.000 2.731 5 G HA2 0.635 4.595 3.960 0.000 0.000 0.298 5 G HA3 0.635 4.595 3.960 0.000 0.000 0.298 5 G C -2.213 172.744 174.900 0.094 0.000 1.424 5 G CA -0.267 44.865 45.100 0.053 0.000 1.029 5 G HN 0.335 nan 8.290 nan 0.000 0.518 6 I N 0.712 121.336 120.570 0.091 0.000 2.533 6 I HA 0.671 4.841 4.170 0.000 0.000 0.290 6 I C -0.332 175.863 176.117 0.129 0.000 1.056 6 I CA -1.409 59.973 61.300 0.137 0.000 1.057 6 I CB 2.055 40.145 38.000 0.151 0.000 1.240 6 I HN 0.499 nan 8.210 nan 0.000 0.423 7 R N 7.663 128.249 120.500 0.143 0.000 2.239 7 R HA 0.700 5.040 4.340 0.000 0.000 0.332 7 R C -0.863 175.596 176.300 0.264 0.000 0.988 7 R CA -0.560 55.622 56.100 0.136 0.000 0.859 7 R CB 0.821 31.144 30.300 0.039 0.000 1.148 7 R HN 0.628 nan 8.270 nan 0.000 0.482 8 V N 1.492 121.525 119.914 0.198 0.000 3.653 8 V HA 0.395 4.515 4.120 0.000 0.000 0.281 8 V C 0.028 176.190 176.094 0.113 0.000 1.132 8 V CA -0.932 61.467 62.300 0.164 0.000 0.915 8 V CB 0.562 32.450 31.823 0.107 0.000 1.241 8 V HN 0.746 nan 8.190 nan 0.000 0.441 9 Q N 0.555 120.393 119.800 0.065 0.000 2.264 9 Q HA 0.109 4.449 4.340 0.000 0.000 0.296 9 Q C 0.821 176.878 176.000 0.095 0.000 1.103 9 Q CA 1.226 57.063 55.803 0.057 0.000 0.967 9 Q CB -0.344 28.411 28.738 0.029 0.000 1.090 9 Q HN 0.751 nan 8.270 nan 0.000 0.379 10 K N 1.348 121.706 120.400 -0.069 0.000 6.552 10 K HA -0.374 3.946 4.320 0.000 0.000 0.431 10 K C 0.273 176.816 176.600 -0.095 0.000 0.629 10 K CA 2.354 58.596 56.287 -0.075 0.000 1.394 10 K CB -1.569 30.875 32.500 -0.094 0.000 0.877 10 K HN 0.836 nan 8.250 nan 0.000 0.885 11 S N 0.021 115.830 115.700 0.183 0.000 2.747 11 S HA 0.636 5.106 4.470 0.000 0.000 0.300 11 S C -0.294 174.390 174.600 0.140 0.000 1.121 11 S CA -1.016 57.291 58.200 0.178 0.000 0.995 11 S CB 2.348 65.608 63.200 0.100 0.000 1.113 11 S HN 0.145 nan 8.310 nan 0.000 0.547 12 V N 1.771 121.759 119.914 0.124 0.000 2.540 12 V HA 0.514 4.634 4.120 0.000 0.000 0.302 12 V C -0.807 175.330 176.094 0.072 0.000 1.035 12 V CA -0.795 61.560 62.300 0.091 0.000 0.873 12 V CB 1.433 33.302 31.823 0.077 0.000 0.992 12 V HN 0.786 nan 8.190 nan 0.000 0.428 13 I N 5.331 125.939 120.570 0.064 0.000 2.441 13 I HA 0.547 4.717 4.170 0.000 0.000 0.295 13 I C -0.433 175.694 176.117 0.017 0.000 0.994 13 I CA -0.613 60.711 61.300 0.039 0.000 1.144 13 I CB 1.701 39.728 38.000 0.046 0.000 1.314 13 I HN 0.401 nan 8.210 nan 0.000 0.445 14 L N 4.921 126.136 121.223 -0.013 0.000 2.376 14 L HA 0.722 5.062 4.340 0.000 0.000 0.275 14 L C -0.133 176.683 176.870 -0.089 0.000 0.987 14 L CA -0.649 54.171 54.840 -0.034 0.000 0.828 14 L CB 2.046 44.091 42.059 -0.022 0.000 1.249 14 L HN 0.711 nan 8.230 nan 0.000 0.409 15 A N 2.374 125.126 122.820 -0.113 0.000 2.318 15 A HA 0.853 5.173 4.320 0.000 0.000 0.317 15 A C -0.571 176.921 177.584 -0.154 0.000 1.159 15 A CA -0.409 51.518 52.037 -0.183 0.000 0.799 15 A CB 1.342 20.198 19.000 -0.240 0.000 1.194 15 A HN 0.593 nan 8.150 nan 0.000 0.479 16 S N 1.171 116.778 115.700 -0.156 0.000 2.614 16 S HA 0.541 5.011 4.470 0.000 0.000 0.288 16 S C 0.088 174.621 174.600 -0.112 0.000 1.137 16 S CA -0.567 57.546 58.200 -0.145 0.000 0.992 16 S CB 1.610 64.713 63.200 -0.162 0.000 1.026 16 S HN 1.160 nan 8.310 nan 0.000 0.486 17 S N 2.412 118.042 115.700 -0.118 0.000 2.566 17 S HA 0.172 4.642 4.470 0.000 0.000 0.280 17 S C 0.539 175.165 174.600 0.043 0.000 1.343 17 S CA -0.337 57.864 58.200 0.002 0.000 1.036 17 S CB 0.484 63.671 63.200 -0.021 0.000 0.866 17 S HN 0.748 nan 8.310 nan 0.000 0.526 18 K N 0.356 120.821 120.400 0.108 0.000 2.353 18 K HA 0.265 4.585 4.320 0.000 0.000 0.195 18 K C 0.686 177.330 176.600 0.074 0.000 1.031 18 K CA 0.287 56.615 56.287 0.069 0.000 1.079 18 K CB 0.290 32.828 32.500 0.064 0.000 0.857 18 K HN 0.733 nan 8.250 nan 0.000 0.535 19 A N 1.458 124.342 122.820 0.106 0.000 2.388 19 A HA 0.351 4.671 4.320 0.000 0.000 0.257 19 A C -0.185 177.444 177.584 0.075 0.000 1.095 19 A CA -0.138 51.953 52.037 0.088 0.000 0.791 19 A CB 0.599 19.665 19.000 0.110 0.000 1.029 19 A HN -0.004 nan 8.150 nan 0.000 0.489 20 V N 3.146 123.097 119.914 0.061 0.000 2.398 20 V HA 0.335 4.455 4.120 0.000 0.000 0.282 20 V C -0.139 175.984 176.094 0.049 0.000 1.014 20 V CA -0.327 62.008 62.300 0.058 0.000 0.838 20 V CB 1.457 33.313 31.823 0.056 0.000 1.018 20 V HN 0.972 nan 8.190 nan 0.000 0.432 21 T N 5.372 119.957 114.554 0.050 0.000 2.824 21 T HA 0.593 4.943 4.350 0.000 0.000 0.280 21 T C -0.166 174.556 174.700 0.036 0.000 0.995 21 T CA -0.719 61.406 62.100 0.041 0.000 1.009 21 T CB 1.268 70.162 68.868 0.043 0.000 0.955 21 T HN 0.332 nan 8.240 nan 0.000 0.452 22 R N 2.252 122.770 120.500 0.029 0.000 2.487 22 R HA 0.536 4.876 4.340 0.000 0.000 0.288 22 R C 0.914 177.226 176.300 0.020 0.000 1.394 22 R CA -0.061 56.054 56.100 0.025 0.000 1.155 22 R CB 0.596 30.910 30.300 0.024 0.000 1.156 22 R HN 1.059 nan 8.270 nan 0.000 0.553 23 G N 2.853 111.665 108.800 0.019 0.000 2.720 23 G HA2 -0.379 3.581 3.960 0.000 0.000 0.293 23 G HA3 -0.379 3.581 3.960 0.000 0.000 0.293 23 G C 0.803 175.711 174.900 0.014 0.000 1.256 23 G CA 0.325 45.434 45.100 0.015 0.000 0.974 23 G HN 0.525 nan 8.290 nan 0.000 0.551 24 I N 1.319 121.896 120.570 0.012 0.000 2.852 24 I HA 0.313 4.483 4.170 0.000 0.000 0.264 24 I C 0.728 176.851 176.117 0.010 0.000 1.179 24 I CA 1.300 62.605 61.300 0.010 0.000 1.480 24 I CB -0.038 37.966 38.000 0.007 0.000 1.111 24 I HN 0.320 nan 8.210 nan 0.000 0.441 25 S N 0.178 115.885 115.700 0.012 0.000 2.578 25 S HA 0.426 4.896 4.470 0.000 0.000 0.301 25 S C -0.370 174.240 174.600 0.017 0.000 1.091 25 S CA -0.560 57.648 58.200 0.012 0.000 1.032 25 S CB 2.381 65.588 63.200 0.011 0.000 1.064 25 S HN -0.056 nan 8.310 nan 0.000 0.508 26 V N 4.037 123.960 119.914 0.016 0.000 2.284 26 V HA 0.155 4.275 4.120 0.000 0.000 0.260 26 V C 1.143 177.249 176.094 0.021 0.000 1.084 26 V CA -0.052 62.261 62.300 0.021 0.000 0.894 26 V CB -0.258 31.576 31.823 0.017 0.000 1.119 26 V HN 0.819 nan 8.190 nan 0.000 0.484 27 L N 2.533 123.771 121.223 0.025 0.000 2.131 27 L HA -0.003 4.337 4.340 0.000 0.000 0.210 27 L C 1.195 178.080 176.870 0.026 0.000 1.092 27 L CA 1.514 56.368 54.840 0.024 0.000 0.759 27 L CB -0.129 41.946 42.059 0.027 0.000 0.903 27 L HN 0.531 nan 8.230 nan 0.000 0.435 28 K N -0.413 120.006 120.400 0.030 0.000 2.532 28 K HA 0.157 4.477 4.320 0.000 0.000 0.265 28 K C -1.314 175.306 176.600 0.034 0.000 0.948 28 K CA -0.384 55.922 56.287 0.031 0.000 0.842 28 K CB 1.759 34.280 32.500 0.036 0.000 1.392 28 K HN -0.085 nan 8.250 nan 0.000 0.436 29 D N 0.125 120.544 120.400 0.031 0.000 2.582 29 D HA 0.051 4.691 4.640 0.000 0.000 0.246 29 D C -0.345 175.977 176.300 0.036 0.000 1.334 29 D CA -0.228 53.792 54.000 0.033 0.000 0.805 29 D CB 0.515 41.328 40.800 0.022 0.000 1.087 29 D HN 0.293 nan 8.370 nan 0.000 0.499 30 S N -0.970 114.751 115.700 0.035 0.000 2.794 30 S HA 0.245 4.715 4.470 0.000 0.000 0.244 30 S C -0.699 173.920 174.600 0.032 0.000 1.045 30 S CA -0.867 57.352 58.200 0.032 0.000 1.114 30 S CB -0.062 63.154 63.200 0.027 0.000 1.085 30 S HN 0.012 nan 8.310 nan 0.000 0.488 31 D N 1.905 122.326 120.400 0.035 0.000 2.264 31 D HA 0.376 5.016 4.640 0.000 0.000 0.250 31 D C -0.956 175.352 176.300 0.013 0.000 1.113 31 D CA 0.136 54.157 54.000 0.035 0.000 0.871 31 D CB 1.134 41.962 40.800 0.046 0.000 1.167 31 D HN 0.198 nan 8.370 nan 0.000 0.447 32 D N 2.932 123.340 120.400 0.014 0.000 2.467 32 D HA 0.137 4.777 4.640 0.000 0.000 0.220 32 D C -0.518 175.747 176.300 -0.058 0.000 1.103 32 D CA -0.443 53.545 54.000 -0.020 0.000 0.886 32 D CB 0.533 41.334 40.800 0.002 0.000 1.025 32 D HN 0.260 nan 8.370 nan 0.000 0.514 33 K N 2.300 122.583 120.400 -0.195 0.000 3.216 33 K HA 0.166 4.486 4.320 0.000 0.000 0.277 33 K C 0.031 176.066 176.600 -0.942 0.000 1.246 33 K CA -0.051 55.900 56.287 -0.560 0.000 1.227 33 K CB 0.396 32.599 32.500 -0.495 0.000 1.487 33 K HN 0.178 nan 8.250 nan 0.000 0.341 34 T N -0.156 114.153 114.554 -0.408 0.000 2.894 34 T HA 0.465 4.815 4.350 0.000 0.000 0.309 34 T C -1.634 173.153 174.700 0.146 0.000 1.208 34 T CA -0.901 61.095 62.100 -0.174 0.000 1.016 34 T CB 1.104 69.904 68.868 -0.115 0.000 1.192 34 T HN 0.070 nan 8.240 nan 0.000 0.491 35 R N 2.282 122.909 120.500 0.211 0.000 2.673 35 R HA 0.347 4.687 4.340 0.000 0.000 0.281 35 R C -1.003 175.355 176.300 0.095 0.000 0.991 35 R CA -0.763 55.438 56.100 0.169 0.000 0.896 35 R CB 1.852 32.267 30.300 0.191 0.000 1.201 35 R HN 0.764 nan 8.270 nan 0.000 0.457 36 Q N 3.554 123.386 119.800 0.053 0.000 2.322 36 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 36 Q C 0.251 176.260 176.000 0.016 0.000 0.960 36 Q CA -0.155 55.665 55.803 0.029 0.000 0.934 36 Q CB 0.874 29.618 28.738 0.009 0.000 1.200 36 Q HN 0.644 nan 8.270 nan 0.000 0.435 37 L N 2.178 123.411 121.223 0.015 0.000 2.162 37 L HA 0.086 4.426 4.340 0.000 0.000 0.205 37 L C 0.760 177.620 176.870 -0.017 0.000 1.086 37 L CA 0.462 55.295 54.840 -0.011 0.000 0.778 37 L CB -0.140 41.913 42.059 -0.011 0.000 0.928 37 L HN 0.675 nan 8.230 nan 0.000 0.446 38 S N -3.196 112.504 115.700 0.001 0.000 2.615 38 S HA 0.360 4.830 4.470 0.000 0.000 0.269 38 S C -2.358 172.242 174.600 0.000 0.000 1.161 38 S CA -1.079 57.125 58.200 0.007 0.000 0.817 38 S CB 1.421 64.635 63.200 0.022 0.000 1.131 38 S HN -0.254 nan 8.310 nan 0.000 0.467 39 P HA -0.165 nan 4.420 nan 0.000 0.218 39 P C 0.259 177.358 177.300 -0.335 0.000 1.146 39 P CA 1.783 64.785 63.100 -0.163 0.000 0.820 39 P CB -0.359 31.246 31.700 -0.159 0.000 0.778 40 H N -2.277 116.805 119.070 0.020 0.000 2.581 40 H HA 0.325 4.881 4.556 0.000 0.000 0.275 40 H C -0.263 175.105 175.328 0.067 0.000 1.126 40 H CA -0.000 56.081 56.048 0.055 0.000 1.097 40 H CB 0.248 30.061 29.762 0.086 0.000 1.626 40 H HN -0.047 nan 8.280 nan 0.000 0.565 41 T N 1.393 116.015 114.554 0.114 0.000 2.937 41 T HA 0.400 4.750 4.350 0.000 0.000 0.297 41 T C -1.139 173.602 174.700 0.069 0.000 0.991 41 T CA -0.576 61.584 62.100 0.098 0.000 0.990 41 T CB 1.880 70.796 68.868 0.080 0.000 0.991 41 T HN 0.008 nan 8.240 nan 0.000 0.440 42 L N 3.385 124.655 121.223 0.079 0.000 2.362 42 L HA 0.835 5.175 4.340 0.000 0.000 0.271 42 L C -0.969 175.956 176.870 0.092 0.000 1.002 42 L CA -0.827 54.054 54.840 0.068 0.000 0.818 42 L CB 1.875 43.963 42.059 0.049 0.000 1.298 42 L HN 0.772 nan 8.230 nan 0.000 0.420 43 M N 3.653 123.316 119.600 0.106 0.000 2.263 43 M HA 0.564 5.044 4.480 0.000 0.000 0.295 43 M C -1.008 175.379 176.300 0.144 0.000 1.028 43 M CA -0.322 55.069 55.300 0.152 0.000 0.921 43 M CB 1.768 34.482 32.600 0.191 0.000 1.601 43 M HN 0.781 nan 8.290 nan 0.000 0.440 44 S N 3.754 119.504 115.700 0.083 0.000 2.651 44 S HA 0.922 5.392 4.470 0.000 0.000 0.291 44 S C -0.797 173.808 174.600 0.008 0.000 1.141 44 S CA -0.599 57.532 58.200 -0.114 0.000 1.027 44 S CB 1.330 64.471 63.200 -0.097 0.000 1.043 44 S HN 0.639 nan 8.310 nan 0.000 0.530 45 F N -2.193 117.805 119.950 0.081 0.000 2.654 45 F HA 0.936 5.463 4.527 0.000 0.000 0.308 45 F C -0.763 175.059 175.800 0.037 0.000 1.108 45 F CA -1.280 56.763 58.000 0.072 0.000 0.957 45 F CB 1.120 40.178 39.000 0.097 0.000 1.309 45 F HN 0.941 nan 8.300 nan 0.000 0.446 46 A N 0.844 123.803 122.820 0.231 0.000 2.574 46 A HA 1.001 5.321 4.320 0.000 0.000 0.297 46 A C -0.309 177.307 177.584 0.054 0.000 1.062 46 A CA -0.193 51.921 52.037 0.128 0.000 0.686 46 A CB 1.265 20.291 19.000 0.043 0.000 1.285 46 A HN 2.528 nan 8.150 nan 0.000 0.403 47 G N -0.003 108.819 108.800 0.036 0.000 2.373 47 G HA2 0.471 4.431 3.960 0.000 0.000 0.250 47 G HA3 0.471 4.431 3.960 0.000 0.000 0.250 47 G C -0.766 174.122 174.900 -0.020 0.000 1.304 47 G CA -0.024 45.052 45.100 -0.040 0.000 0.948 47 G HN 1.332 nan 8.290 nan 0.000 0.474 48 E N 1.192 121.360 120.200 -0.053 0.000 2.529 48 E HA 0.479 4.829 4.350 0.000 0.000 0.259 48 E C 1.553 178.160 176.600 0.012 0.000 0.966 48 E CA 1.376 57.759 56.400 -0.029 0.000 0.937 48 E CB 0.892 30.564 29.700 -0.047 0.000 0.923 48 E HN 1.519 nan 8.360 nan 0.000 0.468 49 A N 4.580 127.411 122.820 0.018 0.000 1.883 49 A HA -0.302 4.018 4.320 0.000 0.000 0.226 49 A C 1.954 179.563 177.584 0.043 0.000 1.512 49 A CA 2.796 54.854 52.037 0.034 0.000 0.738 49 A CB -1.659 17.356 19.000 0.025 0.000 0.848 49 A HN 0.812 nan 8.150 nan 0.000 0.477 50 G N -1.718 107.104 108.800 0.037 0.000 2.453 50 G HA2 -0.021 3.939 3.960 0.000 0.000 0.215 50 G HA3 -0.021 3.939 3.960 0.000 0.000 0.215 50 G C 1.018 175.954 174.900 0.060 0.000 1.147 50 G CA 1.085 46.212 45.100 0.044 0.000 0.802 50 G HN 0.509 nan 8.290 nan 0.000 0.535 51 D N 0.505 120.954 120.400 0.082 0.000 2.182 51 D HA -0.104 4.536 4.640 0.000 0.000 0.201 51 D C 2.407 178.754 176.300 0.078 0.000 0.986 51 D CA 1.231 55.330 54.000 0.164 0.000 0.847 51 D CB -0.490 40.430 40.800 0.201 0.000 0.942 51 D HN 0.192 nan 8.370 nan 0.000 0.467 52 T N 0.327 114.889 114.554 0.014 0.000 2.622 52 T HA -0.132 4.218 4.350 0.000 0.000 0.266 52 T C 2.095 176.580 174.700 -0.359 0.000 1.047 52 T CA 1.258 63.313 62.100 -0.075 0.000 1.159 52 T CB -0.213 68.706 68.868 0.085 0.000 0.863 52 T HN -0.060 nan 8.240 nan 0.000 0.422 53 V N 1.490 121.268 119.914 -0.226 0.000 2.407 53 V HA -0.083 4.037 4.120 0.000 0.000 0.245 53 V C 2.797 178.780 176.094 -0.185 0.000 1.041 53 V CA 1.297 63.424 62.300 -0.288 0.000 1.040 53 V CB -0.554 31.236 31.823 -0.054 0.000 0.671 53 V HN 0.426 nan 8.190 nan 0.000 0.455 54 Q N -0.687 119.083 119.800 -0.050 0.000 2.112 54 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 54 Q C 2.139 178.139 176.000 -0.000 0.000 0.987 54 Q CA 2.227 58.048 55.803 0.029 0.000 0.858 54 Q CB -0.474 28.345 28.738 0.135 0.000 0.905 54 Q HN 0.699 nan 8.270 nan 0.000 0.420 55 F N 0.758 120.537 119.950 -0.284 0.000 2.113 55 F HA -0.159 4.368 4.527 0.000 0.000 0.297 55 F C 2.235 177.884 175.800 -0.252 0.000 1.103 55 F CA 1.353 59.069 58.000 -0.473 0.000 1.248 55 F CB -0.187 38.370 39.000 -0.739 0.000 0.999 55 F HN 0.055 nan 8.300 nan 0.000 0.475 56 A N 0.303 122.897 122.820 -0.376 0.000 1.883 56 A HA -0.241 4.079 4.320 0.000 0.000 0.217 56 A C 2.075 179.502 177.584 -0.262 0.000 1.186 56 A CA 2.067 53.860 52.037 -0.407 0.000 0.624 56 A CB -0.977 17.611 19.000 -0.686 0.000 0.822 56 A HN 0.583 nan 8.150 nan 0.000 0.444 57 E N -1.828 118.264 120.200 -0.180 0.000 2.150 57 E HA -0.194 4.156 4.350 0.000 0.000 0.193 57 E C 1.851 178.409 176.600 -0.071 0.000 0.985 57 E CA 1.327 57.677 56.400 -0.084 0.000 0.814 57 E CB -0.293 29.389 29.700 -0.031 0.000 0.752 57 E HN 0.824 nan 8.360 nan 0.000 0.466 58 Y N 1.495 121.674 120.300 -0.202 0.000 2.200 58 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 58 Y C 1.976 177.764 175.900 -0.188 0.000 1.137 58 Y CA 1.173 59.174 58.100 -0.165 0.000 1.163 58 Y CB -0.076 38.282 38.460 -0.170 0.000 0.988 58 Y HN -0.061 nan 8.280 nan 0.000 0.518 59 I N 0.909 121.184 120.570 -0.491 0.000 2.252 59 I HA -0.301 3.869 4.170 0.000 0.000 0.245 59 I C 2.481 178.426 176.117 -0.288 0.000 1.102 59 I CA 1.681 62.714 61.300 -0.444 0.000 1.385 59 I CB -1.401 36.339 38.000 -0.433 0.000 1.064 59 I HN 0.442 nan 8.210 nan 0.000 0.414 60 Q N 0.974 120.647 119.800 -0.212 0.000 2.030 60 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 60 Q C 2.350 178.264 176.000 -0.142 0.000 0.986 60 Q CA 2.458 58.181 55.803 -0.133 0.000 0.843 60 Q CB -0.047 28.646 28.738 -0.076 0.000 0.904 60 Q HN 0.461 nan 8.270 nan 0.000 0.420 61 A N 0.858 123.590 122.820 -0.146 0.000 1.892 61 A HA -0.300 4.020 4.320 0.000 0.000 0.218 61 A C 1.746 179.235 177.584 -0.158 0.000 1.188 61 A CA 2.117 54.083 52.037 -0.119 0.000 0.631 61 A CB -1.012 17.937 19.000 -0.085 0.000 0.822 61 A HN 0.583 nan 8.150 nan 0.000 0.447 62 N N -0.196 118.346 118.700 -0.264 0.000 2.084 62 N HA -0.102 4.638 4.740 0.000 0.000 0.190 62 N C 1.495 176.839 175.510 -0.276 0.000 1.030 62 N CA 1.643 54.523 53.050 -0.283 0.000 0.849 62 N CB -0.222 38.035 38.487 -0.383 0.000 1.012 62 N HN 0.405 nan 8.380 nan 0.000 0.423 63 I N 1.094 121.488 120.570 -0.293 0.000 2.315 63 I HA -0.197 3.973 4.170 0.000 0.000 0.248 63 I C 1.975 178.042 176.117 -0.084 0.000 1.117 63 I CA 1.271 62.431 61.300 -0.234 0.000 1.404 63 I CB -1.194 36.681 38.000 -0.209 0.000 1.071 63 I HN 0.304 nan 8.210 nan 0.000 0.419 64 Q N 0.098 119.852 119.800 -0.076 0.000 2.084 64 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 64 Q C 2.311 178.303 176.000 -0.014 0.000 0.978 64 Q CA 1.228 57.012 55.803 -0.032 0.000 0.844 64 Q CB -0.255 28.461 28.738 -0.036 0.000 0.898 64 Q HN 0.323 nan 8.270 nan 0.000 0.426 65 L N -0.221 120.982 121.223 -0.033 0.000 2.079 65 L HA -0.214 4.126 4.340 0.000 0.000 0.210 65 L C 2.071 178.932 176.870 -0.015 0.000 1.081 65 L CA 1.761 56.584 54.840 -0.028 0.000 0.752 65 L CB -0.629 41.406 42.059 -0.040 0.000 0.896 65 L HN 0.220 nan 8.230 nan 0.000 0.433 66 Y N -0.596 119.633 120.300 -0.118 0.000 2.200 66 Y HA -0.247 4.303 4.550 0.000 0.000 0.290 66 Y C 2.622 178.492 175.900 -0.049 0.000 1.137 66 Y CA 1.896 59.935 58.100 -0.102 0.000 1.163 66 Y CB -0.172 38.191 38.460 -0.162 0.000 0.988 66 Y HN 0.237 nan 8.280 nan 0.000 0.518 67 S N 0.563 116.387 115.700 0.206 0.000 2.370 67 S HA -0.223 4.247 4.470 0.000 0.000 0.226 67 S C 1.975 176.606 174.600 0.052 0.000 1.033 67 S CA 1.798 60.089 58.200 0.151 0.000 1.011 67 S CB -0.473 62.779 63.200 0.088 0.000 0.852 67 S HN 0.477 nan 8.310 nan 0.000 0.457 68 I N 0.803 121.378 120.570 0.008 0.000 2.353 68 I HA -0.127 4.043 4.170 0.000 0.000 0.248 68 I C 2.728 178.815 176.117 -0.049 0.000 1.119 68 I CA 0.895 62.186 61.300 -0.015 0.000 1.417 68 I CB -0.240 37.750 38.000 -0.017 0.000 1.078 68 I HN 0.224 nan 8.210 nan 0.000 0.421 69 R N 0.916 121.354 120.500 -0.102 0.000 2.075 69 R HA -0.191 4.149 4.340 0.000 0.000 0.232 69 R C 1.723 177.925 176.300 -0.164 0.000 1.126 69 R CA 1.606 57.618 56.100 -0.147 0.000 0.963 69 R CB 0.091 30.260 30.300 -0.217 0.000 0.858 69 R HN 0.134 nan 8.270 nan 0.000 0.435 70 E N 0.186 120.262 120.200 -0.207 0.000 2.472 70 E HA -0.012 4.338 4.350 0.000 0.000 0.196 70 E C -0.629 175.982 176.600 0.019 0.000 1.033 70 E CA 0.316 56.629 56.400 -0.146 0.000 0.886 70 E CB 0.278 29.824 29.700 -0.256 0.000 0.944 70 E HN 0.285 nan 8.360 nan 0.000 0.492 71 D N -0.322 120.103 120.400 0.042 0.000 2.697 71 D HA -0.282 4.358 4.640 0.000 0.000 0.235 71 D C -1.360 175.063 176.300 0.205 0.000 1.167 71 D CA 0.732 54.784 54.000 0.088 0.000 0.656 71 D CB -1.115 39.720 40.800 0.059 0.000 1.025 71 D HN 0.252 nan 8.370 nan 0.000 0.419 72 Y N -0.636 119.695 120.300 0.051 0.000 2.624 72 Y HA 0.404 4.954 4.550 0.000 0.000 0.334 72 Y C -1.164 174.806 175.900 0.117 0.000 1.155 72 Y CA -1.082 57.067 58.100 0.080 0.000 1.046 72 Y CB 1.429 39.947 38.460 0.097 0.000 1.316 72 Y HN 0.005 nan 8.280 nan 0.000 0.457 73 E N 4.470 124.557 120.200 -0.187 0.000 2.129 73 E HA 0.406 4.756 4.350 0.000 0.000 0.268 73 E C -1.251 175.317 176.600 -0.052 0.000 0.900 73 E CA -0.555 55.799 56.400 -0.077 0.000 0.755 73 E CB 0.811 30.444 29.700 -0.112 0.000 1.117 73 E HN 0.690 nan 8.360 nan 0.000 0.410 74 L N 3.228 124.447 121.223 -0.006 0.000 2.506 74 L HA -0.008 4.332 4.340 0.000 0.000 0.281 74 L C 0.805 177.647 176.870 -0.047 0.000 1.228 74 L CA 0.154 54.952 54.840 -0.069 0.000 0.850 74 L CB 0.507 42.372 42.059 -0.324 0.000 1.110 74 L HN 0.633 nan 8.230 nan 0.000 0.496 75 S N 2.211 117.904 115.700 -0.012 0.000 2.584 75 S HA 0.152 4.622 4.470 0.000 0.000 0.270 75 S C -1.834 172.763 174.600 -0.004 0.000 1.346 75 S CA -1.086 57.112 58.200 -0.004 0.000 1.018 75 S CB 0.855 64.065 63.200 0.016 0.000 0.899 75 S HN 0.431 nan 8.310 nan 0.000 0.542 76 P HA -0.130 nan 4.420 nan 0.000 0.216 76 P C 1.793 179.122 177.300 0.049 0.000 1.150 76 P CA 0.853 64.016 63.100 0.106 0.000 0.837 76 P CB 0.020 31.839 31.700 0.198 0.000 0.786 77 Q N -0.036 119.796 119.800 0.055 0.000 2.084 77 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 77 Q C 2.032 177.937 176.000 -0.158 0.000 0.978 77 Q CA 2.173 57.919 55.803 -0.095 0.000 0.844 77 Q CB -0.914 27.849 28.738 0.041 0.000 0.898 77 Q HN 0.111 nan 8.270 nan 0.000 0.426 78 A N -0.052 122.719 122.820 -0.082 0.000 1.877 78 A HA -0.120 4.200 4.320 0.000 0.000 0.216 78 A C 2.389 179.920 177.584 -0.089 0.000 1.186 78 A CA 1.678 53.663 52.037 -0.086 0.000 0.620 78 A CB -0.784 18.157 19.000 -0.098 0.000 0.822 78 A HN 0.252 nan 8.150 nan 0.000 0.443 79 V N 1.001 120.855 119.914 -0.101 0.000 2.343 79 V HA -0.244 3.876 4.120 0.000 0.000 0.247 79 V C 3.022 179.110 176.094 -0.011 0.000 1.051 79 V CA 2.406 64.668 62.300 -0.063 0.000 1.036 79 V CB -0.860 30.927 31.823 -0.059 0.000 0.654 79 V HN 0.833 nan 8.190 nan 0.000 0.451 80 S N -0.792 114.819 115.700 -0.149 0.000 2.402 80 S HA -0.162 4.308 4.470 0.000 0.000 0.229 80 S C 2.056 176.566 174.600 -0.149 0.000 1.021 80 S CA 1.576 59.645 58.200 -0.219 0.000 0.974 80 S CB -0.398 62.386 63.200 -0.694 0.000 0.800 80 S HN 0.479 nan 8.310 nan 0.000 0.484 81 S N 1.255 116.871 115.700 -0.141 0.000 2.368 81 S HA 0.051 4.521 4.470 0.000 0.000 0.224 81 S C 1.324 175.925 174.600 0.002 0.000 1.029 81 S CA 1.209 59.366 58.200 -0.072 0.000 0.988 81 S CB -0.641 62.525 63.200 -0.057 0.000 0.838 81 S HN 0.652 nan 8.310 nan 0.000 0.462 82 F N 2.335 122.233 119.950 -0.087 0.000 2.095 82 F HA -0.141 4.386 4.527 0.000 0.000 0.298 82 F C 2.078 177.872 175.800 -0.010 0.000 1.104 82 F CA 1.179 59.146 58.000 -0.055 0.000 1.232 82 F CB -0.437 38.507 39.000 -0.094 0.000 0.987 82 F HN -0.041 nan 8.300 nan 0.000 0.475 83 V N 1.198 121.132 119.914 0.033 0.000 2.427 83 V HA -0.262 3.858 4.120 0.000 0.000 0.248 83 V C 2.624 178.724 176.094 0.010 0.000 1.051 83 V CA 2.162 64.472 62.300 0.017 0.000 1.048 83 V CB -0.774 31.140 31.823 0.151 0.000 0.666 83 V HN 0.345 nan 8.190 nan 0.000 0.456 84 R N -0.182 120.309 120.500 -0.015 0.000 2.083 84 R HA -0.251 4.089 4.340 0.000 0.000 0.237 84 R C 2.446 178.719 176.300 -0.046 0.000 1.137 84 R CA 2.275 58.364 56.100 -0.017 0.000 0.951 84 R CB -0.316 29.964 30.300 -0.033 0.000 0.851 84 R HN 0.610 nan 8.270 nan 0.000 0.434 85 Q N 0.048 119.794 119.800 -0.091 0.000 2.096 85 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 85 Q C 1.776 177.717 176.000 -0.098 0.000 0.982 85 Q CA 1.749 57.492 55.803 -0.100 0.000 0.850 85 Q CB 0.085 28.748 28.738 -0.124 0.000 0.901 85 Q HN 0.309 nan 8.270 nan 0.000 0.422 86 E N 0.386 120.492 120.200 -0.156 0.000 2.058 86 E HA -0.193 4.157 4.350 0.000 0.000 0.194 86 E C 2.106 178.764 176.600 0.097 0.000 0.997 86 E CA 1.083 57.469 56.400 -0.022 0.000 0.801 86 E CB -0.280 29.439 29.700 0.031 0.000 0.746 86 E HN 0.454 nan 8.360 nan 0.000 0.450 87 L N 0.281 121.547 121.223 0.071 0.000 2.093 87 L HA -0.107 4.233 4.340 0.000 0.000 0.208 87 L C 2.490 179.346 176.870 -0.024 0.000 1.085 87 L CA 1.003 55.842 54.840 -0.001 0.000 0.755 87 L CB -0.462 41.559 42.059 -0.064 0.000 0.904 87 L HN 0.048 nan 8.230 nan 0.000 0.435 88 A N -0.214 122.586 122.820 -0.034 0.000 2.019 88 A HA -0.146 4.174 4.320 0.000 0.000 0.219 88 A C 1.314 178.879 177.584 -0.033 0.000 1.164 88 A CA 0.924 52.932 52.037 -0.048 0.000 0.644 88 A CB -0.371 18.601 19.000 -0.046 0.000 0.805 88 A HN 0.260 nan 8.150 nan 0.000 0.449 89 K N 0.291 120.684 120.400 -0.012 0.000 2.054 89 K HA 0.250 4.570 4.320 0.000 0.000 0.242 89 K C 0.006 176.603 176.600 -0.005 0.000 1.157 89 K CA -0.125 56.160 56.287 -0.004 0.000 1.079 89 K CB -0.153 32.355 32.500 0.014 0.000 1.331 89 K HN 0.387 nan 8.250 nan 0.000 0.317 90 R N -0.489 119.986 120.500 -0.042 0.000 3.946 90 R HA -0.219 4.121 4.340 0.000 0.000 0.329 90 R C 0.320 176.598 176.300 -0.037 0.000 1.209 90 R CA 1.044 57.122 56.100 -0.037 0.000 0.909 90 R CB -2.048 28.232 30.300 -0.034 0.000 1.355 90 R HN 0.696 nan 8.270 nan 0.000 0.539 91 S N -1.122 114.550 115.700 -0.046 0.000 2.713 91 S HA 0.350 4.820 4.470 0.000 0.000 0.277 91 S C 1.143 175.707 174.600 -0.061 0.000 1.168 91 S CA -0.547 57.619 58.200 -0.057 0.000 0.994 91 S CB 1.918 65.070 63.200 -0.079 0.000 1.054 91 S HN 0.332 nan 8.310 nan 0.000 0.555 92 R N 0.410 120.869 120.500 -0.068 0.000 2.080 92 R HA -0.024 4.316 4.340 0.000 0.000 0.236 92 R C 0.880 177.137 176.300 -0.073 0.000 1.137 92 R CA 1.389 57.451 56.100 -0.063 0.000 0.943 92 R CB -0.077 30.185 30.300 -0.064 0.000 0.846 92 R HN 0.719 nan 8.270 nan 0.000 0.431 93 R N 0.899 121.335 120.500 -0.108 0.000 2.487 93 R HA 0.320 4.660 4.340 0.000 0.000 0.288 93 R C -2.584 173.611 176.300 -0.175 0.000 1.394 93 R CA -1.904 54.125 56.100 -0.118 0.000 1.155 93 R CB 1.472 31.699 30.300 -0.122 0.000 1.156 93 R HN 0.083 nan 8.270 nan 0.000 0.553 94 P HA -0.059 nan 4.420 nan 0.000 0.268 94 P C -1.106 176.131 177.300 -0.106 0.000 1.208 94 P CA 0.079 63.119 63.100 -0.100 0.000 0.777 94 P CB 0.372 32.080 31.700 0.012 0.000 0.875 95 Y N 0.894 121.148 120.300 -0.076 0.000 2.393 95 Y HA 0.118 4.668 4.550 0.000 0.000 0.338 95 Y C 1.169 176.994 175.900 -0.125 0.000 1.029 95 Y CA 0.506 58.522 58.100 -0.141 0.000 1.239 95 Y CB 0.268 38.546 38.460 -0.304 0.000 1.170 95 Y HN 0.286 nan 8.280 nan 0.000 0.515 96 Q N 3.473 123.283 119.800 0.018 0.000 2.810 96 Q HA 0.397 4.737 4.340 0.000 0.000 0.236 96 Q C -1.187 174.715 176.000 -0.163 0.000 1.278 96 Q CA -0.325 55.387 55.803 -0.151 0.000 1.065 96 Q CB 0.403 28.998 28.738 -0.238 0.000 1.364 96 Q HN 0.370 nan 8.270 nan 0.000 0.570 97 V N 1.545 121.371 119.914 -0.146 0.000 2.709 97 V HA 0.410 4.530 4.120 0.000 0.000 0.308 97 V C -0.402 175.602 176.094 -0.150 0.000 1.062 97 V CA -1.110 61.092 62.300 -0.163 0.000 0.901 97 V CB 2.164 33.826 31.823 -0.268 0.000 1.003 97 V HN 0.536 nan 8.190 nan 0.000 0.425 98 N N 2.327 120.929 118.700 -0.164 0.000 2.361 98 N HA 0.794 5.534 4.740 0.000 0.000 0.302 98 N C -0.738 174.677 175.510 -0.157 0.000 1.074 98 N CA -0.315 52.509 53.050 -0.377 0.000 0.850 98 N CB 2.691 40.630 38.487 -0.913 0.000 1.228 98 N HN 0.695 nan 8.380 nan 0.000 0.491 99 V N -1.142 118.790 119.914 0.030 0.000 3.114 99 V HA 0.666 4.787 4.120 0.000 0.000 0.308 99 V C -1.054 175.276 176.094 0.393 0.000 1.168 99 V CA -0.925 61.543 62.300 0.280 0.000 1.015 99 V CB 2.213 34.221 31.823 0.310 0.000 1.050 99 V HN 0.423 nan 8.190 nan 0.000 0.433 100 L N 3.080 124.474 121.223 0.286 0.000 2.362 100 L HA 0.643 4.983 4.340 0.000 0.000 0.275 100 L C -0.954 176.029 176.870 0.187 0.000 0.998 100 L CA -0.493 54.471 54.840 0.207 0.000 0.820 100 L CB 2.046 44.183 42.059 0.130 0.000 1.270 100 L HN 0.600 nan 8.230 nan 0.000 0.415 101 I N 2.401 123.094 120.570 0.205 0.000 2.382 101 I HA 0.440 4.610 4.170 0.000 0.000 0.286 101 I C 0.297 176.529 176.117 0.191 0.000 1.002 101 I CA -0.327 61.096 61.300 0.206 0.000 1.135 101 I CB 1.911 40.052 38.000 0.235 0.000 1.288 101 I HN 0.617 nan 8.210 nan 0.000 0.448 102 G N 3.890 112.771 108.800 0.135 0.000 2.416 102 G HA2 0.742 4.702 3.960 0.000 0.000 0.324 102 G HA3 0.742 4.702 3.960 0.000 0.000 0.324 102 G C -0.599 174.373 174.900 0.120 0.000 1.194 102 G CA -0.613 44.549 45.100 0.103 0.000 0.922 102 G HN 0.771 nan 8.290 nan 0.000 0.467 103 G N -0.250 108.623 108.800 0.122 0.000 2.704 103 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 103 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 103 G C -2.135 172.855 174.900 0.150 0.000 1.421 103 G CA -0.727 44.463 45.100 0.150 0.000 0.870 103 G HN 0.595 nan 8.290 nan 0.000 0.492 104 Y N 1.587 121.945 120.300 0.095 0.000 2.342 104 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 104 Y C 0.758 176.668 175.900 0.016 0.000 0.965 104 Y CA -0.521 57.618 58.100 0.065 0.000 1.159 104 Y CB 1.649 40.168 38.460 0.100 0.000 1.157 104 Y HN 0.654 nan 8.280 nan 0.000 0.486 105 D N 2.444 122.599 120.400 -0.409 0.000 2.188 105 D HA -0.093 4.547 4.640 0.000 0.000 0.239 105 D C -0.081 176.060 176.300 -0.265 0.000 1.059 105 D CA 1.095 54.943 54.000 -0.255 0.000 0.931 105 D CB 0.213 40.888 40.800 -0.208 0.000 1.011 105 D HN 0.571 nan 8.370 nan 0.000 0.424 106 N N 1.073 119.689 118.700 -0.141 0.000 3.209 106 N HA 0.135 4.875 4.740 0.000 0.000 0.309 106 N C -0.871 174.504 175.510 -0.225 0.000 1.384 106 N CA 0.154 53.152 53.050 -0.085 0.000 1.173 106 N CB 0.608 39.148 38.487 0.088 0.000 1.460 106 N HN 0.242 nan 8.380 nan 0.000 0.534 107 K N 0.604 120.633 120.400 -0.618 0.000 2.542 107 K HA 0.399 4.719 4.320 0.000 0.000 0.259 107 K C -2.849 173.392 176.600 -0.599 0.000 0.932 107 K CA -1.398 54.635 56.287 -0.423 0.000 0.820 107 K CB 3.188 35.568 32.500 -0.199 0.000 1.345 107 K HN -0.017 nan 8.250 nan 0.000 0.432 108 P HA 0.239 nan 4.420 nan 0.000 0.279 108 P C -1.234 175.994 177.300 -0.119 0.000 1.252 108 P CA -0.323 62.712 63.100 -0.108 0.000 0.811 108 P CB 1.153 32.920 31.700 0.112 0.000 1.035 109 E N 0.510 120.647 120.200 -0.104 0.000 2.308 109 E HA 0.476 4.826 4.350 0.000 0.000 0.275 109 E C -1.387 175.069 176.600 -0.240 0.000 0.890 109 E CA -0.864 55.405 56.400 -0.218 0.000 0.754 109 E CB 2.041 31.603 29.700 -0.230 0.000 1.207 109 E HN 0.226 nan 8.360 nan 0.000 0.426 110 L N 3.114 124.110 121.223 -0.379 0.000 2.356 110 L HA 0.504 4.844 4.340 0.000 0.000 0.277 110 L C -1.970 174.642 176.870 -0.429 0.000 0.996 110 L CA -0.510 54.171 54.840 -0.264 0.000 0.822 110 L CB 0.754 42.726 42.059 -0.144 0.000 1.256 110 L HN 0.443 nan 8.230 nan 0.000 0.413 111 Y N 3.115 123.419 120.300 0.006 0.000 2.376 111 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 111 Y C -0.179 175.739 175.900 0.030 0.000 0.965 111 Y CA -0.467 57.639 58.100 0.010 0.000 1.078 111 Y CB 1.900 40.378 38.460 0.030 0.000 1.193 111 Y HN 0.535 nan 8.280 nan 0.000 0.452 112 Q N 4.003 123.908 119.800 0.174 0.000 2.322 112 Q HA 0.721 5.061 4.340 0.000 0.000 0.265 112 Q C -1.568 174.547 176.000 0.192 0.000 0.985 112 Q CA -0.544 55.332 55.803 0.121 0.000 0.849 112 Q CB 1.213 29.931 28.738 -0.033 0.000 1.274 112 Q HN 0.741 nan 8.270 nan 0.000 0.449 113 I N 3.542 124.290 120.570 0.298 0.000 2.512 113 I HA 0.237 4.407 4.170 0.000 0.000 0.287 113 I C -0.724 175.539 176.117 0.243 0.000 1.069 113 I CA -1.022 60.413 61.300 0.225 0.000 1.056 113 I CB 1.822 39.916 38.000 0.157 0.000 1.229 113 I HN 0.655 nan 8.210 nan 0.000 0.429 114 D N 4.481 124.990 120.400 0.182 0.000 2.432 114 D HA 0.070 4.710 4.640 0.000 0.000 0.258 114 D C 0.891 177.215 176.300 0.040 0.000 1.146 114 D CA -0.465 53.602 54.000 0.110 0.000 1.015 114 D CB 0.476 41.378 40.800 0.170 0.000 1.107 114 D HN 0.656 nan 8.370 nan 0.000 0.529 115 Y N -1.415 118.809 120.300 -0.127 0.000 2.483 115 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 115 Y C 1.430 177.275 175.900 -0.092 0.000 1.143 115 Y CA 0.575 58.589 58.100 -0.144 0.000 1.289 115 Y CB -0.378 37.996 38.460 -0.143 0.000 0.983 115 Y HN 0.190 nan 8.280 nan 0.000 0.556 116 L N 0.831 121.672 121.223 -0.637 0.000 2.492 116 L HA 0.234 4.574 4.340 0.000 0.000 0.223 116 L C 1.615 178.348 176.870 -0.228 0.000 1.132 116 L CA 0.779 55.310 54.840 -0.515 0.000 0.850 116 L CB -0.448 41.322 42.059 -0.480 0.000 0.966 116 L HN 0.630 nan 8.230 nan 0.000 0.454 117 G N 0.366 109.079 108.800 -0.146 0.000 2.140 117 G HA2 -0.212 3.748 3.960 0.000 0.000 0.211 117 G HA3 -0.212 3.748 3.960 0.000 0.000 0.211 117 G C 0.131 175.002 174.900 -0.048 0.000 1.013 117 G CA -0.032 45.023 45.100 -0.073 0.000 0.705 117 G HN 0.221 nan 8.290 nan 0.000 0.508 118 T N 0.949 115.480 114.554 -0.039 0.000 2.723 118 T HA 0.509 4.859 4.350 0.000 0.000 0.297 118 T C 0.193 174.913 174.700 0.033 0.000 0.925 118 T CA 0.120 62.214 62.100 -0.010 0.000 1.030 118 T CB 1.775 70.639 68.868 -0.007 0.000 0.905 118 T HN 0.479 nan 8.240 nan 0.000 0.502 119 K N 2.582 122.999 120.400 0.028 0.000 2.259 119 K HA 0.793 5.113 4.320 0.000 0.000 0.249 119 K C -1.501 175.136 176.600 0.061 0.000 0.942 119 K CA -0.794 55.527 56.287 0.057 0.000 0.816 119 K CB 1.856 34.374 32.500 0.031 0.000 1.155 119 K HN 0.393 nan 8.250 nan 0.000 0.428 120 V N 1.873 121.845 119.914 0.097 0.000 3.147 120 V HA 0.289 4.409 4.120 0.000 0.000 0.299 120 V C -1.659 174.495 176.094 0.101 0.000 1.302 120 V CA -0.716 61.623 62.300 0.066 0.000 1.015 120 V CB 2.172 33.993 31.823 -0.002 0.000 1.086 120 V HN 0.928 nan 8.190 nan 0.000 0.437 121 E N 3.931 124.154 120.200 0.038 0.000 2.191 121 E HA 0.712 5.062 4.350 0.000 0.000 0.278 121 E C -1.705 174.776 176.600 -0.197 0.000 0.972 121 E CA -0.418 55.917 56.400 -0.109 0.000 0.804 121 E CB 1.699 31.314 29.700 -0.141 0.000 1.110 121 E HN 0.592 nan 8.360 nan 0.000 0.394 122 L N 3.695 124.754 121.223 -0.273 0.000 2.409 122 L HA 0.358 4.698 4.340 0.000 0.000 0.255 122 L C -2.134 174.512 176.870 -0.372 0.000 1.027 122 L CA -1.912 52.719 54.840 -0.349 0.000 0.834 122 L CB 2.159 43.980 42.059 -0.397 0.000 1.426 122 L HN 0.343 nan 8.230 nan 0.000 0.411 123 P HA -0.026 nan 4.420 nan 0.000 0.220 123 P C -1.338 175.740 177.300 -0.369 0.000 1.152 123 P CA 1.063 63.870 63.100 -0.488 0.000 0.812 123 P CB 0.170 31.376 31.700 -0.823 0.000 0.792 124 Y N -4.445 115.617 120.300 -0.396 0.000 2.604 124 Y HA 0.757 5.307 4.550 0.000 0.000 0.331 124 Y C -0.355 175.424 175.900 -0.202 0.000 1.158 124 Y CA -1.566 56.384 58.100 -0.250 0.000 1.056 124 Y CB 0.545 38.861 38.460 -0.239 0.000 1.330 124 Y HN -0.085 nan 8.280 nan 0.000 0.457 125 G N 0.018 108.881 108.800 0.105 0.000 2.649 125 G HA2 0.911 4.871 3.960 0.000 0.000 0.290 125 G HA3 0.911 4.871 3.960 0.000 0.000 0.290 125 G C -1.928 173.113 174.900 0.235 0.000 1.426 125 G CA -0.452 44.744 45.100 0.161 0.000 0.794 125 G HN 1.454 nan 8.290 nan 0.000 0.483 126 A N -0.722 122.191 122.820 0.156 0.000 2.568 126 A HA 0.895 5.215 4.320 0.000 0.000 0.291 126 A C -1.737 175.701 177.584 -0.243 0.000 1.159 126 A CA -0.636 51.369 52.037 -0.053 0.000 0.679 126 A CB 1.564 20.486 19.000 -0.130 0.000 1.285 126 A HN 0.847 nan 8.150 nan 0.000 0.428 127 H N -1.057 118.013 119.070 0.000 0.000 2.851 127 H HA 0.621 5.177 4.556 0.000 0.000 0.372 127 H C 0.685 175.991 175.328 -0.037 0.000 1.158 127 H CA 0.435 56.482 56.048 -0.002 0.000 1.159 127 H CB 1.592 31.366 29.762 0.020 0.000 1.757 127 H HN 1.994 nan 8.280 nan 0.000 0.546 128 G N 1.135 109.988 108.800 0.089 0.000 2.512 128 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 128 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 128 G C 0.185 175.030 174.900 -0.093 0.000 1.199 128 G CA 0.577 45.623 45.100 -0.091 0.000 0.941 128 G HN 0.559 nan 8.290 nan 0.000 0.569 129 Y N 1.795 122.182 120.300 0.144 0.000 2.519 129 Y HA 0.176 4.726 4.550 0.000 0.000 0.287 129 Y C 3.221 179.239 175.900 0.197 0.000 1.128 129 Y CA 1.430 59.644 58.100 0.191 0.000 1.282 129 Y CB -0.220 38.307 38.460 0.112 0.000 1.027 129 Y HN 0.401 nan 8.280 nan 0.000 0.551 130 S N 0.063 115.904 115.700 0.235 0.000 2.372 130 S HA -0.285 4.185 4.470 0.000 0.000 0.227 130 S C 2.498 177.041 174.600 -0.095 0.000 1.044 130 S CA 1.570 59.844 58.200 0.123 0.000 1.050 130 S CB -1.106 62.085 63.200 -0.016 0.000 0.901 130 S HN 0.667 nan 8.310 nan 0.000 0.447 131 G N 0.560 109.096 108.800 -0.439 0.000 2.442 131 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 131 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 131 G C 1.108 175.510 174.900 -0.830 0.000 1.141 131 G CA 0.687 44.987 45.100 -1.333 0.000 0.763 131 G HN 0.488 nan 8.290 nan 0.000 0.554 132 F N -0.455 119.261 119.950 -0.390 0.000 2.250 132 F HA -0.020 4.507 4.527 0.000 0.000 0.301 132 F C 2.203 177.821 175.800 -0.304 0.000 1.077 132 F CA 1.112 58.920 58.000 -0.321 0.000 1.348 132 F CB -0.119 38.646 39.000 -0.392 0.000 1.040 132 F HN 0.185 nan 8.300 nan 0.000 0.509 133 Y N -1.720 118.638 120.300 0.097 0.000 2.522 133 Y HA -0.002 4.548 4.550 0.000 0.000 0.277 133 Y C 2.555 178.490 175.900 0.058 0.000 1.104 133 Y CA 1.039 59.190 58.100 0.085 0.000 1.260 133 Y CB -0.945 37.564 38.460 0.082 0.000 1.151 133 Y HN -0.011 nan 8.280 nan 0.000 0.539 134 T N -3.217 111.437 114.554 0.167 0.000 3.044 134 T HA -0.020 4.330 4.350 0.000 0.000 0.255 134 T C 1.567 176.421 174.700 0.256 0.000 1.073 134 T CA 0.359 62.553 62.100 0.158 0.000 1.125 134 T CB -0.573 68.363 68.868 0.112 0.000 0.908 134 T HN 0.000 nan 8.240 nan 0.000 0.480 135 F N 3.374 123.365 119.950 0.068 0.000 2.269 135 F HA 0.012 4.539 4.527 0.000 0.000 0.301 135 F C 2.890 178.725 175.800 0.059 0.000 1.082 135 F CA 0.403 58.444 58.000 0.067 0.000 1.360 135 F CB -1.091 37.927 39.000 0.030 0.000 1.041 135 F HN 0.435 nan 8.300 nan 0.000 0.512 136 S N -0.286 115.559 115.700 0.241 0.000 2.406 136 S HA -0.088 4.382 4.470 0.000 0.000 0.228 136 S C 2.079 176.761 174.600 0.137 0.000 1.020 136 S CA 0.609 58.898 58.200 0.148 0.000 0.965 136 S CB -0.804 62.459 63.200 0.105 0.000 0.798 136 S HN 0.381 nan 8.310 nan 0.000 0.488 137 L N 0.658 121.984 121.223 0.172 0.000 2.044 137 L HA 0.033 4.373 4.340 0.000 0.000 0.205 137 L C 2.643 179.631 176.870 0.197 0.000 1.075 137 L CA 1.112 56.090 54.840 0.229 0.000 0.747 137 L CB -0.648 41.549 42.059 0.230 0.000 0.903 137 L HN 0.301 nan 8.230 nan 0.000 0.435 138 L N -0.547 120.698 121.223 0.037 0.000 2.046 138 L HA -0.218 4.122 4.340 0.000 0.000 0.208 138 L C 2.215 178.975 176.870 -0.183 0.000 1.077 138 L CA 1.004 55.678 54.840 -0.276 0.000 0.747 138 L CB -0.699 40.810 42.059 -0.916 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 D N -1.104 119.299 120.400 0.005 0.000 2.190 139 D HA -0.226 4.414 4.640 0.000 0.000 0.200 139 D C 1.943 178.322 176.300 0.131 0.000 0.992 139 D CA 1.348 55.429 54.000 0.135 0.000 0.854 139 D CB -0.003 40.871 40.800 0.125 0.000 0.936 139 D HN 0.393 nan 8.370 nan 0.000 0.462 140 H N -0.330 118.706 119.070 -0.057 0.000 2.287 140 H HA 0.031 4.587 4.556 0.000 0.000 0.309 140 H C 1.418 176.611 175.328 -0.225 0.000 1.059 140 H CA 1.676 57.607 56.048 -0.195 0.000 1.357 140 H CB -0.304 29.233 29.762 -0.376 0.000 1.409 140 H HN 0.187 nan 8.280 nan 0.000 0.515 141 H N -1.744 117.306 119.070 -0.034 0.000 2.551 141 H HA 0.050 4.606 4.556 0.000 0.000 0.266 141 H C -0.235 175.059 175.328 -0.056 0.000 0.977 141 H CA 0.191 56.167 56.048 -0.119 0.000 1.163 141 H CB -0.202 29.524 29.762 -0.059 0.000 1.381 141 H HN 0.280 nan 8.280 nan 0.000 0.581 142 Y N 2.382 122.662 120.300 -0.034 0.000 2.425 142 Y HA 0.208 4.758 4.550 0.000 0.000 0.331 142 Y C -0.206 175.702 175.900 0.014 0.000 1.157 142 Y CA -0.578 57.507 58.100 -0.025 0.000 1.372 142 Y CB 0.367 38.797 38.460 -0.051 0.000 1.253 142 Y HN -0.015 nan 8.280 nan 0.000 0.536 143 R N 6.699 126.641 120.500 -0.930 0.000 2.574 143 R HA 0.244 4.584 4.340 0.000 0.000 0.288 143 R C -2.305 173.466 176.300 -0.881 0.000 1.004 143 R CA -2.347 53.366 56.100 -0.644 0.000 0.895 143 R CB 1.368 31.487 30.300 -0.302 0.000 1.191 143 R HN 0.427 nan 8.270 nan 0.000 0.444 144 P HA -0.146 nan 4.420 nan 0.000 0.219 144 P C 0.390 177.619 177.300 -0.119 0.000 1.146 144 P CA 1.256 64.255 63.100 -0.169 0.000 0.808 144 P CB 0.320 32.019 31.700 -0.003 0.000 0.779 145 D N -2.619 117.699 120.400 -0.138 0.000 2.340 145 D HA 0.015 4.655 4.640 0.000 0.000 0.217 145 D C 0.566 176.817 176.300 -0.082 0.000 1.081 145 D CA -0.056 53.897 54.000 -0.078 0.000 0.842 145 D CB -0.957 39.808 40.800 -0.058 0.000 0.934 145 D HN 0.127 nan 8.370 nan 0.000 0.511 146 M N 1.156 120.675 119.600 -0.134 0.000 2.246 146 M HA 0.062 4.542 4.480 0.000 0.000 0.327 146 M C 0.797 177.078 176.300 -0.032 0.000 1.090 146 M CA 0.463 55.706 55.300 -0.095 0.000 1.087 146 M CB 0.540 33.064 32.600 -0.126 0.000 1.587 146 M HN 0.057 nan 8.290 nan 0.000 0.444 147 T N -1.535 113.009 114.554 -0.017 0.000 2.902 147 T HA 0.218 4.568 4.350 0.000 0.000 0.280 147 T C 1.016 175.728 174.700 0.021 0.000 0.992 147 T CA -0.862 61.240 62.100 0.004 0.000 1.015 147 T CB 1.115 69.983 68.868 -0.000 0.000 1.044 147 T HN 0.679 nan 8.240 nan 0.000 0.520 148 T N 0.507 115.080 114.554 0.030 0.000 2.778 148 T HA -0.118 4.232 4.350 0.000 0.000 0.269 148 T C 1.736 176.463 174.700 0.044 0.000 1.050 148 T CA 1.787 63.913 62.100 0.044 0.000 1.137 148 T CB -0.378 68.513 68.868 0.038 0.000 0.860 148 T HN 0.784 nan 8.240 nan 0.000 0.468 149 E N 1.313 121.530 120.200 0.028 0.000 2.072 149 E HA -0.079 4.271 4.350 0.000 0.000 0.190 149 E C 2.117 178.729 176.600 0.020 0.000 0.982 149 E CA 1.216 57.630 56.400 0.023 0.000 0.803 149 E CB -0.125 29.579 29.700 0.008 0.000 0.755 149 E HN 0.588 nan 8.360 nan 0.000 0.453 150 E N -0.736 119.470 120.200 0.010 0.000 2.106 150 E HA -0.081 4.269 4.350 0.000 0.000 0.192 150 E C 2.050 178.663 176.600 0.021 0.000 0.984 150 E CA 0.849 57.249 56.400 -0.000 0.000 0.806 150 E CB -0.263 29.425 29.700 -0.020 0.000 0.750 150 E HN 0.381 nan 8.360 nan 0.000 0.458 151 G N 1.661 110.487 108.800 0.043 0.000 2.421 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 151 G C 1.584 176.546 174.900 0.102 0.000 1.171 151 G CA 0.405 45.553 45.100 0.079 0.000 0.775 151 G HN 0.090 nan 8.290 nan 0.000 0.543 152 L N 0.486 121.777 121.223 0.113 0.000 2.265 152 L HA -0.058 4.282 4.340 0.000 0.000 0.215 152 L C 2.168 179.144 176.870 0.178 0.000 1.117 152 L CA 0.869 55.826 54.840 0.194 0.000 0.782 152 L CB -0.238 41.933 42.059 0.186 0.000 0.914 152 L HN 0.122 nan 8.230 nan 0.000 0.441 153 D N -0.474 119.971 120.400 0.075 0.000 2.183 153 D HA -0.100 4.540 4.640 0.000 0.000 0.205 153 D C 2.016 178.331 176.300 0.026 0.000 0.962 153 D CA 0.601 54.613 54.000 0.019 0.000 0.849 153 D CB 0.068 40.855 40.800 -0.022 0.000 0.978 153 D HN 0.099 nan 8.370 nan 0.000 0.488 154 L N 0.742 121.987 121.223 0.037 0.000 2.093 154 L HA -0.035 4.305 4.340 0.000 0.000 0.208 154 L C 2.006 178.924 176.870 0.081 0.000 1.085 154 L CA 1.263 56.120 54.840 0.028 0.000 0.755 154 L CB -0.605 41.483 42.059 0.049 0.000 0.904 154 L HN 0.020 nan 8.230 nan 0.000 0.435 155 L N -0.589 120.717 121.223 0.139 0.000 2.005 155 L HA -0.257 4.083 4.340 0.000 0.000 0.207 155 L C 2.643 179.679 176.870 0.277 0.000 1.072 155 L CA 1.716 56.664 54.840 0.180 0.000 0.744 155 L CB -0.546 41.621 42.059 0.181 0.000 0.895 155 L HN 0.321 nan 8.230 nan 0.000 0.433 156 K N 0.123 120.759 120.400 0.394 0.000 2.089 156 K HA -0.288 4.032 4.320 0.000 0.000 0.210 156 K C 2.156 178.846 176.600 0.149 0.000 1.048 156 K CA 1.837 58.301 56.287 0.295 0.000 0.926 156 K CB -0.198 32.273 32.500 -0.048 0.000 0.714 156 K HN 0.076 nan 8.250 nan 0.000 0.448 157 L N 1.236 122.509 121.223 0.082 0.000 2.012 157 L HA -0.224 4.116 4.340 0.000 0.000 0.210 157 L C 2.309 179.232 176.870 0.088 0.000 1.073 157 L CA 1.759 56.627 54.840 0.046 0.000 0.748 157 L CB -0.806 41.243 42.059 -0.016 0.000 0.891 157 L HN 0.338 nan 8.230 nan 0.000 0.431 158 C N -1.639 117.725 119.300 0.107 0.000 2.413 158 C HA -0.173 4.287 4.460 0.000 0.000 0.277 158 C C 2.728 177.789 174.990 0.119 0.000 1.228 158 C CA 1.066 60.151 59.018 0.112 0.000 1.731 158 C CB -0.946 26.854 27.740 0.100 0.000 2.042 158 C HN 0.493 nan 8.230 nan 0.000 0.468 159 V N 0.537 120.544 119.914 0.155 0.000 2.490 159 V HA -0.269 3.851 4.120 0.000 0.000 0.250 159 V C 2.396 178.612 176.094 0.203 0.000 1.061 159 V CA 1.875 64.298 62.300 0.205 0.000 1.064 159 V CB -0.836 31.167 31.823 0.299 0.000 0.670 159 V HN 0.652 nan 8.190 nan 0.000 0.461 160 Q N -0.299 119.587 119.800 0.142 0.000 2.083 160 Q HA -0.232 4.108 4.340 0.000 0.000 0.198 160 Q C 2.335 178.374 176.000 0.065 0.000 0.969 160 Q CA 1.589 57.446 55.803 0.090 0.000 0.838 160 Q CB -0.174 28.598 28.738 0.056 0.000 0.900 160 Q HN 0.627 nan 8.270 nan 0.000 0.436 161 E N 1.267 121.509 120.200 0.070 0.000 2.110 161 E HA -0.152 4.198 4.350 0.000 0.000 0.193 161 E C 1.738 178.330 176.600 -0.013 0.000 0.988 161 E CA 1.020 57.450 56.400 0.051 0.000 0.804 161 E CB -0.208 29.548 29.700 0.094 0.000 0.745 161 E HN 0.297 nan 8.360 nan 0.000 0.458 162 L N 0.197 121.426 121.223 0.011 0.000 2.056 162 L HA -0.120 4.220 4.340 0.000 0.000 0.207 162 L C 2.399 179.296 176.870 0.045 0.000 1.078 162 L CA 1.598 56.406 54.840 -0.053 0.000 0.749 162 L CB -0.395 41.710 42.059 0.077 0.000 0.901 162 L HN 0.194 nan 8.230 nan 0.000 0.433 163 E N -0.211 120.053 120.200 0.107 0.000 2.268 163 E HA -0.231 4.119 4.350 0.000 0.000 0.195 163 E C 2.031 178.594 176.600 -0.063 0.000 0.995 163 E CA 0.763 57.147 56.400 -0.027 0.000 0.836 163 E CB 0.122 29.785 29.700 -0.062 0.000 0.763 163 E HN 0.342 nan 8.360 nan 0.000 0.491 164 K N 0.577 120.950 120.400 -0.044 0.000 2.044 164 K HA -0.035 4.285 4.320 0.000 0.000 0.204 164 K C 1.952 178.515 176.600 -0.061 0.000 1.045 164 K CA 0.633 56.894 56.287 -0.043 0.000 0.951 164 K CB 0.316 32.807 32.500 -0.014 0.000 0.738 164 K HN -0.099 nan 8.250 nan 0.000 0.443 165 R N 0.022 120.459 120.500 -0.104 0.000 2.223 165 R HA 0.178 4.518 4.340 0.000 0.000 0.198 165 R C 0.839 177.026 176.300 -0.189 0.000 0.984 165 R CA 0.203 56.239 56.100 -0.106 0.000 1.018 165 R CB -0.078 30.209 30.300 -0.022 0.000 0.945 165 R HN 0.303 nan 8.270 nan 0.000 0.479 166 M N 1.804 121.209 119.600 -0.325 0.000 2.185 166 M HA 0.115 4.595 4.480 0.000 0.000 0.357 166 M C -1.326 174.935 176.300 -0.065 0.000 1.260 166 M CA -1.575 53.587 55.300 -0.229 0.000 1.124 166 M CB 1.285 33.763 32.600 -0.204 0.000 1.600 166 M HN -0.216 nan 8.290 nan 0.000 0.467 167 P HA -0.044 nan 4.420 nan 0.000 0.218 167 P C -0.004 177.292 177.300 -0.006 0.000 1.149 167 P CA 1.127 64.217 63.100 -0.017 0.000 0.817 167 P CB 0.223 31.912 31.700 -0.019 0.000 0.785 168 M N -0.202 119.416 119.600 0.029 0.000 2.288 168 M HA 0.138 4.618 4.480 0.000 0.000 0.334 168 M C -0.007 176.309 176.300 0.027 0.000 1.150 168 M CA -0.269 55.060 55.300 0.049 0.000 1.118 168 M CB 0.502 33.164 32.600 0.102 0.000 1.501 168 M HN -0.196 nan 8.290 nan 0.000 0.462 169 D N 2.587 122.976 120.400 -0.019 0.000 2.428 169 D HA 0.203 4.843 4.640 0.000 0.000 0.221 169 D C 0.063 176.324 176.300 -0.064 0.000 1.123 169 D CA -0.398 53.521 54.000 -0.135 0.000 0.869 169 D CB 0.176 40.909 40.800 -0.112 0.000 1.032 169 D HN 0.410 nan 8.370 nan 0.000 0.506 170 F N 1.648 121.595 119.950 -0.006 0.000 2.732 170 F HA 0.329 4.856 4.527 0.000 0.000 0.303 170 F C 0.882 176.683 175.800 0.002 0.000 1.110 170 F CA -0.798 57.203 58.000 0.001 0.000 1.355 170 F CB -0.124 38.877 39.000 0.002 0.000 1.081 170 F HN 0.022 nan 8.300 nan 0.000 0.565 171 K N 1.111 121.431 120.400 -0.133 0.000 3.071 171 K HA -0.153 4.167 4.320 0.000 0.000 0.265 171 K C 0.792 177.411 176.600 0.032 0.000 1.060 171 K CA 0.772 57.023 56.287 -0.060 0.000 0.767 171 K CB -2.149 30.361 32.500 0.017 0.000 1.241 171 K HN 1.132 nan 8.250 nan 0.000 0.486 172 G N -1.871 106.936 108.800 0.011 0.000 2.796 172 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 172 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 172 G C -0.150 174.954 174.900 0.341 0.000 1.381 172 G CA 0.068 45.303 45.100 0.225 0.000 0.867 172 G HN 1.149 nan 8.290 nan 0.000 0.552 173 V N -2.445 117.587 119.914 0.197 0.000 3.074 173 V HA 0.874 4.995 4.120 0.000 0.000 0.314 173 V C 0.378 176.444 176.094 -0.046 0.000 1.117 173 V CA -1.379 60.940 62.300 0.032 0.000 1.014 173 V CB 2.075 33.839 31.823 -0.099 0.000 1.057 173 V HN 1.055 nan 8.190 nan 0.000 0.438 174 I N 2.168 122.688 120.570 -0.083 0.000 2.354 174 I HA 0.570 4.740 4.170 0.000 0.000 0.292 174 I C -0.611 175.416 176.117 -0.150 0.000 0.989 174 I CA -0.815 60.437 61.300 -0.080 0.000 1.188 174 I CB 1.961 39.933 38.000 -0.047 0.000 1.342 174 I HN 0.480 nan 8.210 nan 0.000 0.457 175 V N 6.803 126.619 119.914 -0.163 0.000 2.667 175 V HA 0.524 4.644 4.120 0.000 0.000 0.308 175 V C -0.167 175.882 176.094 -0.075 0.000 1.048 175 V CA -0.741 61.450 62.300 -0.182 0.000 0.928 175 V CB 2.031 33.674 31.823 -0.300 0.000 1.004 175 V HN 0.659 nan 8.190 nan 0.000 0.444 176 K N 3.854 124.220 120.400 -0.056 0.000 2.502 176 K HA 0.669 4.989 4.320 0.000 0.000 0.257 176 K C -1.626 174.973 176.600 -0.002 0.000 0.938 176 K CA -0.722 55.552 56.287 -0.021 0.000 0.819 176 K CB 2.866 35.352 32.500 -0.022 0.000 1.333 176 K HN 0.454 nan 8.250 nan 0.000 0.434 177 I N 1.929 122.505 120.570 0.009 0.000 2.474 177 I HA 0.419 4.589 4.170 0.000 0.000 0.294 177 I C -0.507 175.624 176.117 0.023 0.000 1.005 177 I CA -1.288 60.026 61.300 0.023 0.000 1.113 177 I CB 1.934 39.948 38.000 0.024 0.000 1.289 177 I HN 0.195 nan 8.210 nan 0.000 0.436 178 V N 4.575 124.519 119.914 0.049 0.000 2.407 178 V HA 0.406 4.526 4.120 0.000 0.000 0.291 178 V C -0.760 175.396 176.094 0.103 0.000 1.018 178 V CA -0.399 61.944 62.300 0.072 0.000 0.842 178 V CB 1.499 33.386 31.823 0.106 0.000 0.996 178 V HN 0.953 nan 8.190 nan 0.000 0.426 179 D N 2.715 123.130 120.400 0.025 0.000 2.798 179 D HA 0.299 4.939 4.640 0.000 0.000 0.308 179 D C 0.883 176.908 176.300 -0.457 0.000 1.187 179 D CA -0.641 53.263 54.000 -0.160 0.000 1.033 179 D CB 0.914 41.620 40.800 -0.157 0.000 1.445 179 D HN 0.351 nan 8.370 nan 0.000 0.550 180 K N -0.783 118.948 120.400 -1.115 0.000 2.362 180 K HA -0.113 4.207 4.320 0.000 0.000 0.202 180 K C -0.344 176.147 176.600 -0.182 0.000 1.045 180 K CA 0.994 56.746 56.287 -0.892 0.000 0.936 180 K CB -0.403 31.662 32.500 -0.724 0.000 0.747 180 K HN 0.361 nan 8.250 nan 0.000 0.467 184 I N 1.300 121.801 120.570 -0.114 0.000 2.436 184 I HA 0.599 4.769 4.170 0.000 0.000 0.289 184 I C 0.074 176.166 176.117 -0.042 0.000 1.010 184 I CA -0.739 60.528 61.300 -0.055 0.000 1.098 184 I CB 2.162 40.136 38.000 -0.043 0.000 1.266 184 I HN 0.713 nan 8.210 nan 0.000 0.434 185 R N 4.599 125.085 120.500 -0.024 0.000 2.771 185 R HA 0.607 4.947 4.340 0.000 0.000 0.274 185 R C -1.285 175.012 176.300 -0.004 0.000 0.987 185 R CA -0.987 55.104 56.100 -0.015 0.000 0.908 185 R CB 1.846 32.138 30.300 -0.014 0.000 1.213 185 R HN 0.566 nan 8.270 nan 0.000 0.468 186 Q N 2.058 121.858 119.800 0.001 0.000 2.325 186 Q HA 0.274 4.614 4.340 0.000 0.000 0.262 186 Q C -0.970 175.043 176.000 0.023 0.000 0.968 186 Q CA -0.876 54.931 55.803 0.007 0.000 0.877 186 Q CB 1.938 30.678 28.738 0.004 0.000 1.253 186 Q HN 0.578 nan 8.270 nan 0.000 0.448 187 V N 5.531 125.467 119.914 0.037 0.000 2.359 187 V HA -0.054 4.066 4.120 0.000 0.000 0.248 187 V C 0.573 176.718 176.094 0.084 0.000 1.091 187 V CA 0.270 62.614 62.300 0.074 0.000 1.103 187 V CB -0.270 31.631 31.823 0.129 0.000 1.176 187 V HN 0.859 nan 8.190 nan 0.000 0.488 188 D N 2.705 123.142 120.400 0.061 0.000 2.378 188 D HA -0.101 4.539 4.640 0.000 0.000 0.227 188 D C 0.479 176.824 176.300 0.073 0.000 1.012 188 D CA 0.255 54.290 54.000 0.058 0.000 0.905 188 D CB 0.012 40.833 40.800 0.036 0.000 0.895 188 D HN 0.700 nan 8.370 nan 0.000 0.532 189 D N -0.619 119.838 120.400 0.095 0.000 2.502 189 D HA 0.066 4.706 4.640 0.000 0.000 0.301 189 D C -0.661 175.712 176.300 0.121 0.000 1.202 189 D CA -0.774 53.276 54.000 0.082 0.000 0.878 189 D CB -0.492 40.330 40.800 0.037 0.000 1.062 189 D HN 0.094 nan 8.370 nan 0.000 0.499 190 F N 0.720 120.677 119.950 0.011 0.000 2.746 190 F HA 0.136 4.663 4.527 0.000 0.000 0.320 190 F C 1.591 177.401 175.800 0.017 0.000 1.097 190 F CA 0.018 58.027 58.000 0.016 0.000 1.195 190 F CB 0.792 39.805 39.000 0.022 0.000 1.056 190 F HN -0.078 nan 8.300 nan 0.000 0.562 191 Q N 1.028 120.923 119.800 0.158 0.000 2.488 191 Q HA 0.279 4.619 4.340 0.000 0.000 0.211 191 Q C 0.421 176.428 176.000 0.013 0.000 0.967 191 Q CA 0.917 56.778 55.803 0.097 0.000 0.926 191 Q CB 0.202 28.981 28.738 0.069 0.000 0.992 191 Q HN 0.255 nan 8.270 nan 0.000 0.506 192 A N -0.186 122.605 122.820 -0.048 0.000 2.883 192 A HA 0.104 4.425 4.320 0.000 0.000 0.238 192 A C -0.676 176.831 177.584 -0.128 0.000 1.307 192 A CA -0.636 51.350 52.037 -0.086 0.000 1.267 192 A CB -0.269 18.704 19.000 -0.045 0.000 1.294 192 A HN 0.137 nan 8.150 nan 0.000 0.834 193 Q N 0.000 119.653 119.800 -0.244 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.656 55.803 -0.245 0.000 1.022 193 Q CB 0.000 28.495 28.738 -0.404 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481