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_X 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 0.000 176.355 176.300 0.092 0.000 1.140 -1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 -1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 I N 1.332 121.802 120.570 -0.167 0.000 2.365 2 I HA 0.372 4.542 4.170 0.000 0.000 0.291 2 I C -0.058 175.969 176.117 -0.150 0.000 1.004 2 I CA -0.316 60.840 61.300 -0.240 0.000 1.311 2 I CB 0.694 38.358 38.000 -0.560 0.000 1.401 2 I HN 0.301 nan 8.210 nan 0.000 0.491 3 I N 7.833 128.354 120.570 -0.081 0.000 2.540 3 I HA 0.395 4.565 4.170 0.000 0.000 0.280 3 I C -0.374 175.729 176.117 -0.023 0.000 1.083 3 I CA -0.220 61.058 61.300 -0.036 0.000 1.080 3 I CB 1.626 39.661 38.000 0.058 0.000 1.205 3 I HN 0.335 nan 8.210 nan 0.000 0.459 4 L N 4.540 125.738 121.223 -0.041 0.000 2.341 4 L HA 0.945 5.285 4.340 0.000 0.000 0.267 4 L C 0.248 177.125 176.870 0.012 0.000 1.009 4 L CA -0.679 54.159 54.840 -0.005 0.000 0.819 4 L CB 2.692 44.739 42.059 -0.019 0.000 1.323 4 L HN 0.637 nan 8.230 nan 0.000 0.425 5 G N 1.742 110.576 108.800 0.056 0.000 2.753 5 G HA2 0.627 4.587 3.960 0.000 0.000 0.295 5 G HA3 0.627 4.587 3.960 0.000 0.000 0.295 5 G C -2.202 172.754 174.900 0.094 0.000 1.437 5 G CA -0.261 44.872 45.100 0.054 0.000 1.094 5 G HN 0.330 nan 8.290 nan 0.000 0.540 6 I N 0.844 121.468 120.570 0.091 0.000 2.533 6 I HA 0.653 4.823 4.170 0.000 0.000 0.290 6 I C -0.251 175.943 176.117 0.129 0.000 1.056 6 I CA -1.427 59.954 61.300 0.135 0.000 1.057 6 I CB 1.986 40.076 38.000 0.150 0.000 1.240 6 I HN 0.492 nan 8.210 nan 0.000 0.423 7 R N 7.716 128.300 120.500 0.139 0.000 2.215 7 R HA 0.682 5.022 4.340 0.000 0.000 0.337 7 R C -0.804 175.655 176.300 0.266 0.000 1.010 7 R CA -0.548 55.634 56.100 0.136 0.000 0.871 7 R CB 0.747 31.070 30.300 0.039 0.000 1.134 7 R HN 0.624 nan 8.270 nan 0.000 0.477 8 V N 1.520 121.553 119.914 0.200 0.000 3.653 8 V HA 0.382 4.502 4.120 0.000 0.000 0.281 8 V C 0.044 176.206 176.094 0.113 0.000 1.132 8 V CA -0.919 61.480 62.300 0.166 0.000 0.915 8 V CB 0.515 32.403 31.823 0.109 0.000 1.241 8 V HN 0.740 nan 8.190 nan 0.000 0.441 9 Q N 0.531 120.370 119.800 0.065 0.000 2.264 9 Q HA 0.111 4.451 4.340 0.000 0.000 0.296 9 Q C 0.818 176.874 176.000 0.094 0.000 1.103 9 Q CA 1.222 57.059 55.803 0.057 0.000 0.967 9 Q CB -0.346 28.410 28.738 0.029 0.000 1.090 9 Q HN 0.751 nan 8.270 nan 0.000 0.379 10 K N 1.345 121.702 120.400 -0.071 0.000 6.552 10 K HA -0.373 3.947 4.320 0.000 0.000 0.431 10 K C 0.263 176.805 176.600 -0.096 0.000 0.629 10 K CA 2.355 58.597 56.287 -0.075 0.000 1.394 10 K CB -1.571 30.873 32.500 -0.093 0.000 0.877 10 K HN 0.836 nan 8.250 nan 0.000 0.885 11 S N 0.040 115.850 115.700 0.183 0.000 2.747 11 S HA 0.635 5.105 4.470 0.000 0.000 0.300 11 S C -0.281 174.403 174.600 0.140 0.000 1.121 11 S CA -1.021 57.286 58.200 0.178 0.000 0.995 11 S CB 2.347 65.608 63.200 0.100 0.000 1.113 11 S HN 0.144 nan 8.310 nan 0.000 0.547 12 V N 1.783 121.771 119.914 0.124 0.000 2.540 12 V HA 0.514 4.634 4.120 0.000 0.000 0.302 12 V C -0.793 175.345 176.094 0.073 0.000 1.035 12 V CA -0.801 61.554 62.300 0.092 0.000 0.873 12 V CB 1.424 33.294 31.823 0.078 0.000 0.992 12 V HN 0.785 nan 8.190 nan 0.000 0.428 13 I N 5.338 125.947 120.570 0.065 0.000 2.441 13 I HA 0.545 4.715 4.170 0.000 0.000 0.295 13 I C -0.433 175.695 176.117 0.018 0.000 0.994 13 I CA -0.613 60.711 61.300 0.040 0.000 1.144 13 I CB 1.683 39.712 38.000 0.048 0.000 1.314 13 I HN 0.403 nan 8.210 nan 0.000 0.445 14 L N 4.964 126.179 121.223 -0.012 0.000 2.376 14 L HA 0.722 5.062 4.340 0.000 0.000 0.275 14 L C -0.123 176.693 176.870 -0.089 0.000 0.987 14 L CA -0.645 54.175 54.840 -0.033 0.000 0.828 14 L CB 2.040 44.086 42.059 -0.022 0.000 1.249 14 L HN 0.711 nan 8.230 nan 0.000 0.409 15 A N 2.382 125.135 122.820 -0.113 0.000 2.318 15 A HA 0.855 5.175 4.320 0.000 0.000 0.317 15 A C -0.565 176.926 177.584 -0.155 0.000 1.159 15 A CA -0.410 51.517 52.037 -0.183 0.000 0.799 15 A CB 1.328 20.183 19.000 -0.241 0.000 1.194 15 A HN 0.592 nan 8.150 nan 0.000 0.479 16 S N 1.178 116.784 115.700 -0.157 0.000 2.614 16 S HA 0.536 5.006 4.470 0.000 0.000 0.288 16 S C 0.075 174.607 174.600 -0.114 0.000 1.137 16 S CA -0.571 57.541 58.200 -0.147 0.000 0.992 16 S CB 1.601 64.703 63.200 -0.163 0.000 1.026 16 S HN 1.161 nan 8.310 nan 0.000 0.486 17 S N 2.421 118.050 115.700 -0.119 0.000 2.566 17 S HA 0.164 4.634 4.470 0.000 0.000 0.280 17 S C 0.536 175.162 174.600 0.043 0.000 1.343 17 S CA -0.324 57.876 58.200 0.000 0.000 1.036 17 S CB 0.478 63.667 63.200 -0.019 0.000 0.866 17 S HN 0.750 nan 8.310 nan 0.000 0.526 18 K N 0.332 120.797 120.400 0.109 0.000 2.353 18 K HA 0.267 4.587 4.320 0.000 0.000 0.195 18 K C 0.667 177.312 176.600 0.075 0.000 1.031 18 K CA 0.274 56.602 56.287 0.070 0.000 1.079 18 K CB 0.322 32.860 32.500 0.065 0.000 0.857 18 K HN 0.732 nan 8.250 nan 0.000 0.535 19 A N 1.441 124.325 122.820 0.106 0.000 2.388 19 A HA 0.365 4.685 4.320 0.000 0.000 0.257 19 A C -0.197 177.432 177.584 0.075 0.000 1.095 19 A CA -0.154 51.936 52.037 0.088 0.000 0.791 19 A CB 0.620 19.686 19.000 0.110 0.000 1.029 19 A HN -0.005 nan 8.150 nan 0.000 0.489 20 V N 3.102 123.053 119.914 0.061 0.000 2.398 20 V HA 0.333 4.453 4.120 0.000 0.000 0.282 20 V C -0.152 175.972 176.094 0.049 0.000 1.014 20 V CA -0.332 62.003 62.300 0.058 0.000 0.838 20 V CB 1.459 33.316 31.823 0.056 0.000 1.018 20 V HN 0.970 nan 8.190 nan 0.000 0.432 21 T N 5.370 119.954 114.554 0.050 0.000 2.829 21 T HA 0.590 4.940 4.350 0.000 0.000 0.282 21 T C -0.159 174.563 174.700 0.036 0.000 0.990 21 T CA -0.714 61.411 62.100 0.041 0.000 1.028 21 T CB 1.256 70.150 68.868 0.043 0.000 0.951 21 T HN 0.330 nan 8.240 nan 0.000 0.460 22 R N 2.266 122.783 120.500 0.029 0.000 2.487 22 R HA 0.536 4.876 4.340 0.000 0.000 0.288 22 R C 0.926 177.238 176.300 0.020 0.000 1.394 22 R CA -0.062 56.053 56.100 0.025 0.000 1.155 22 R CB 0.582 30.896 30.300 0.024 0.000 1.156 22 R HN 1.057 nan 8.270 nan 0.000 0.553 23 G N 2.873 111.684 108.800 0.019 0.000 2.720 23 G HA2 -0.380 3.580 3.960 0.000 0.000 0.293 23 G HA3 -0.380 3.580 3.960 0.000 0.000 0.293 23 G C 0.805 175.714 174.900 0.014 0.000 1.256 23 G CA 0.333 45.443 45.100 0.015 0.000 0.974 23 G HN 0.526 nan 8.290 nan 0.000 0.551 24 I N 1.332 121.908 120.570 0.012 0.000 2.852 24 I HA 0.315 4.485 4.170 0.000 0.000 0.264 24 I C 0.709 176.832 176.117 0.010 0.000 1.179 24 I CA 1.278 62.583 61.300 0.009 0.000 1.480 24 I CB -0.031 37.973 38.000 0.007 0.000 1.111 24 I HN 0.318 nan 8.210 nan 0.000 0.441 25 S N 0.184 115.891 115.700 0.012 0.000 2.578 25 S HA 0.426 4.896 4.470 0.000 0.000 0.301 25 S C -0.372 174.238 174.600 0.017 0.000 1.091 25 S CA -0.556 57.651 58.200 0.012 0.000 1.032 25 S CB 2.386 65.593 63.200 0.011 0.000 1.064 25 S HN -0.058 nan 8.310 nan 0.000 0.508 26 V N 4.024 123.948 119.914 0.016 0.000 2.304 26 V HA 0.157 4.277 4.120 0.000 0.000 0.262 26 V C 1.130 177.236 176.094 0.021 0.000 1.061 26 V CA -0.052 62.260 62.300 0.021 0.000 0.872 26 V CB -0.234 31.599 31.823 0.017 0.000 1.077 26 V HN 0.819 nan 8.190 nan 0.000 0.480 27 L N 2.579 123.817 121.223 0.025 0.000 2.131 27 L HA 0.007 4.347 4.340 0.000 0.000 0.210 27 L C 1.194 178.080 176.870 0.026 0.000 1.092 27 L CA 1.497 56.351 54.840 0.024 0.000 0.759 27 L CB -0.117 41.958 42.059 0.027 0.000 0.903 27 L HN 0.528 nan 8.230 nan 0.000 0.435 28 K N -0.417 120.001 120.400 0.031 0.000 2.532 28 K HA 0.157 4.477 4.320 0.000 0.000 0.265 28 K C -1.303 175.317 176.600 0.034 0.000 0.948 28 K CA -0.386 55.920 56.287 0.032 0.000 0.842 28 K CB 1.754 34.276 32.500 0.036 0.000 1.392 28 K HN -0.087 nan 8.250 nan 0.000 0.436 29 D N 0.120 120.538 120.400 0.031 0.000 2.582 29 D HA 0.048 4.688 4.640 0.000 0.000 0.246 29 D C -0.328 175.994 176.300 0.036 0.000 1.334 29 D CA -0.227 53.794 54.000 0.034 0.000 0.805 29 D CB 0.520 41.333 40.800 0.022 0.000 1.087 29 D HN 0.290 nan 8.370 nan 0.000 0.499 30 S N -0.964 114.757 115.700 0.035 0.000 2.794 30 S HA 0.244 4.714 4.470 0.000 0.000 0.244 30 S C -0.689 173.930 174.600 0.032 0.000 1.045 30 S CA -0.865 57.355 58.200 0.032 0.000 1.114 30 S CB -0.066 63.151 63.200 0.028 0.000 1.085 30 S HN 0.010 nan 8.310 nan 0.000 0.488 31 D N 1.911 122.332 120.400 0.035 0.000 2.264 31 D HA 0.370 5.010 4.640 0.000 0.000 0.250 31 D C -0.941 175.367 176.300 0.014 0.000 1.113 31 D CA 0.142 54.164 54.000 0.035 0.000 0.871 31 D CB 1.123 41.951 40.800 0.047 0.000 1.167 31 D HN 0.197 nan 8.370 nan 0.000 0.447 32 D N 2.937 123.346 120.400 0.015 0.000 2.467 32 D HA 0.132 4.772 4.640 0.000 0.000 0.220 32 D C -0.499 175.768 176.300 -0.056 0.000 1.103 32 D CA -0.439 53.550 54.000 -0.019 0.000 0.886 32 D CB 0.520 41.322 40.800 0.004 0.000 1.025 32 D HN 0.264 nan 8.370 nan 0.000 0.514 33 K N 2.262 122.547 120.400 -0.191 0.000 3.216 33 K HA 0.158 4.478 4.320 0.000 0.000 0.277 33 K C 0.059 176.093 176.600 -0.944 0.000 1.246 33 K CA -0.035 55.919 56.287 -0.555 0.000 1.227 33 K CB 0.366 32.569 32.500 -0.496 0.000 1.487 33 K HN 0.174 nan 8.250 nan 0.000 0.341 34 T N -0.153 114.162 114.554 -0.398 0.000 2.894 34 T HA 0.464 4.814 4.350 0.000 0.000 0.309 34 T C -1.626 173.164 174.700 0.149 0.000 1.208 34 T CA -0.903 61.095 62.100 -0.169 0.000 1.016 34 T CB 1.110 69.911 68.868 -0.112 0.000 1.192 34 T HN 0.069 nan 8.240 nan 0.000 0.491 35 R N 2.257 122.884 120.500 0.212 0.000 2.673 35 R HA 0.348 4.688 4.340 0.000 0.000 0.281 35 R C -1.014 175.343 176.300 0.095 0.000 0.991 35 R CA -0.766 55.435 56.100 0.169 0.000 0.896 35 R CB 1.853 32.267 30.300 0.190 0.000 1.201 35 R HN 0.762 nan 8.270 nan 0.000 0.457 36 Q N 3.547 123.379 119.800 0.053 0.000 2.322 36 Q HA 0.252 4.592 4.340 0.000 0.000 0.256 36 Q C 0.262 176.271 176.000 0.015 0.000 0.960 36 Q CA -0.161 55.659 55.803 0.028 0.000 0.934 36 Q CB 0.868 29.611 28.738 0.008 0.000 1.200 36 Q HN 0.643 nan 8.270 nan 0.000 0.435 37 L N 2.172 123.403 121.223 0.014 0.000 2.131 37 L HA 0.078 4.418 4.340 0.000 0.000 0.206 37 L C 0.786 177.644 176.870 -0.019 0.000 1.087 37 L CA 0.497 55.330 54.840 -0.012 0.000 0.767 37 L CB -0.167 41.885 42.059 -0.012 0.000 0.917 37 L HN 0.676 nan 8.230 nan 0.000 0.441 38 S N -3.190 112.509 115.700 -0.001 0.000 2.615 38 S HA 0.361 4.831 4.470 0.000 0.000 0.269 38 S C -2.350 172.246 174.600 -0.006 0.000 1.161 38 S CA -1.086 57.116 58.200 0.004 0.000 0.817 38 S CB 1.433 64.645 63.200 0.020 0.000 1.131 38 S HN -0.249 nan 8.310 nan 0.000 0.467 39 P HA -0.166 nan 4.420 nan 0.000 0.218 39 P C 0.257 177.347 177.300 -0.350 0.000 1.146 39 P CA 1.784 64.778 63.100 -0.177 0.000 0.820 39 P CB -0.359 31.235 31.700 -0.177 0.000 0.778 40 H N -2.285 116.797 119.070 0.020 0.000 2.581 40 H HA 0.324 4.880 4.556 0.000 0.000 0.275 40 H C -0.258 175.110 175.328 0.066 0.000 1.126 40 H CA -0.005 56.075 56.048 0.055 0.000 1.097 40 H CB 0.265 30.078 29.762 0.086 0.000 1.626 40 H HN -0.046 nan 8.280 nan 0.000 0.565 41 T N 1.376 115.997 114.554 0.111 0.000 2.928 41 T HA 0.407 4.757 4.350 0.000 0.000 0.296 41 T C -1.137 173.603 174.700 0.067 0.000 1.000 41 T CA -0.577 61.581 62.100 0.097 0.000 0.989 41 T CB 1.916 70.831 68.868 0.079 0.000 1.005 41 T HN 0.005 nan 8.240 nan 0.000 0.442 42 L N 3.345 124.615 121.223 0.078 0.000 2.362 42 L HA 0.839 5.179 4.340 0.000 0.000 0.271 42 L C -0.989 175.936 176.870 0.091 0.000 1.002 42 L CA -0.832 54.049 54.840 0.068 0.000 0.818 42 L CB 1.894 43.982 42.059 0.049 0.000 1.298 42 L HN 0.776 nan 8.230 nan 0.000 0.420 43 M N 3.554 123.216 119.600 0.104 0.000 2.263 43 M HA 0.574 5.054 4.480 0.000 0.000 0.295 43 M C -1.066 175.319 176.300 0.142 0.000 1.028 43 M CA -0.313 55.077 55.300 0.150 0.000 0.921 43 M CB 1.815 34.529 32.600 0.189 0.000 1.601 43 M HN 0.774 nan 8.290 nan 0.000 0.440 44 S N 3.714 119.462 115.700 0.081 0.000 2.651 44 S HA 0.925 5.395 4.470 0.000 0.000 0.291 44 S C -0.818 173.781 174.600 -0.002 0.000 1.141 44 S CA -0.609 57.520 58.200 -0.119 0.000 1.027 44 S CB 1.346 64.487 63.200 -0.098 0.000 1.043 44 S HN 0.638 nan 8.310 nan 0.000 0.530 45 F N -2.091 117.906 119.950 0.078 0.000 2.654 45 F HA 0.942 5.470 4.527 0.000 0.000 0.308 45 F C -0.746 175.074 175.800 0.033 0.000 1.108 45 F CA -1.296 56.745 58.000 0.068 0.000 0.957 45 F CB 1.124 40.181 39.000 0.094 0.000 1.309 45 F HN 0.939 nan 8.300 nan 0.000 0.446 46 A N 0.831 123.786 122.820 0.224 0.000 2.594 46 A HA 1.004 5.324 4.320 0.000 0.000 0.295 46 A C -0.301 177.314 177.584 0.052 0.000 1.071 46 A CA -0.208 51.904 52.037 0.126 0.000 0.685 46 A CB 1.275 20.299 19.000 0.040 0.000 1.285 46 A HN 2.517 nan 8.150 nan 0.000 0.405 47 G N -0.029 108.793 108.800 0.036 0.000 2.334 47 G HA2 0.470 4.430 3.960 0.000 0.000 0.249 47 G HA3 0.470 4.430 3.960 0.000 0.000 0.249 47 G C -0.756 174.132 174.900 -0.020 0.000 1.327 47 G CA -0.030 45.046 45.100 -0.040 0.000 0.979 47 G HN 1.337 nan 8.290 nan 0.000 0.471 48 E N 1.181 121.349 120.200 -0.053 0.000 2.529 48 E HA 0.469 4.819 4.350 0.000 0.000 0.259 48 E C 1.562 178.169 176.600 0.012 0.000 0.966 48 E CA 1.400 57.782 56.400 -0.029 0.000 0.937 48 E CB 0.882 30.554 29.700 -0.046 0.000 0.923 48 E HN 1.538 nan 8.360 nan 0.000 0.468 49 A N 4.562 127.393 122.820 0.018 0.000 1.883 49 A HA -0.304 4.016 4.320 0.000 0.000 0.226 49 A C 1.951 179.560 177.584 0.042 0.000 1.512 49 A CA 2.794 54.852 52.037 0.033 0.000 0.738 49 A CB -1.641 17.374 19.000 0.025 0.000 0.848 49 A HN 0.810 nan 8.150 nan 0.000 0.477 50 G N -1.769 107.052 108.800 0.036 0.000 2.453 50 G HA2 -0.006 3.954 3.960 0.000 0.000 0.215 50 G HA3 -0.006 3.954 3.960 0.000 0.000 0.215 50 G C 1.014 175.949 174.900 0.059 0.000 1.147 50 G CA 1.073 46.199 45.100 0.043 0.000 0.802 50 G HN 0.504 nan 8.290 nan 0.000 0.535 51 D N 0.536 120.984 120.400 0.080 0.000 2.182 51 D HA -0.101 4.539 4.640 0.000 0.000 0.201 51 D C 2.410 178.756 176.300 0.077 0.000 0.986 51 D CA 1.211 55.309 54.000 0.164 0.000 0.847 51 D CB -0.496 40.425 40.800 0.201 0.000 0.942 51 D HN 0.185 nan 8.370 nan 0.000 0.467 52 T N 0.403 114.965 114.554 0.013 0.000 2.607 52 T HA -0.139 4.211 4.350 0.000 0.000 0.267 52 T C 2.109 176.591 174.700 -0.363 0.000 1.049 52 T CA 1.367 63.420 62.100 -0.077 0.000 1.162 52 T CB -0.249 68.668 68.868 0.083 0.000 0.863 52 T HN -0.062 nan 8.240 nan 0.000 0.424 53 V N 1.565 121.338 119.914 -0.235 0.000 2.453 53 V HA -0.096 4.024 4.120 0.000 0.000 0.247 53 V C 2.807 178.790 176.094 -0.184 0.000 1.048 53 V CA 1.350 63.475 62.300 -0.292 0.000 1.049 53 V CB -0.576 31.212 31.823 -0.059 0.000 0.672 53 V HN 0.435 nan 8.190 nan 0.000 0.457 54 Q N -0.690 119.080 119.800 -0.050 0.000 2.077 54 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 54 Q C 2.147 178.148 176.000 0.002 0.000 0.989 54 Q CA 2.238 58.059 55.803 0.031 0.000 0.853 54 Q CB -0.490 28.329 28.738 0.136 0.000 0.907 54 Q HN 0.697 nan 8.270 nan 0.000 0.418 55 F N 0.794 120.575 119.950 -0.282 0.000 2.113 55 F HA -0.176 4.351 4.527 0.000 0.000 0.297 55 F C 2.235 177.885 175.800 -0.250 0.000 1.103 55 F CA 1.376 59.091 58.000 -0.474 0.000 1.248 55 F CB -0.188 38.371 39.000 -0.735 0.000 0.999 55 F HN 0.061 nan 8.300 nan 0.000 0.475 56 A N 0.335 122.938 122.820 -0.362 0.000 1.883 56 A HA -0.250 4.070 4.320 0.000 0.000 0.217 56 A C 2.070 179.501 177.584 -0.255 0.000 1.186 56 A CA 2.090 53.889 52.037 -0.397 0.000 0.624 56 A CB -1.011 17.579 19.000 -0.684 0.000 0.822 56 A HN 0.584 nan 8.150 nan 0.000 0.444 57 E N -1.851 118.245 120.200 -0.174 0.000 2.150 57 E HA -0.197 4.153 4.350 0.000 0.000 0.193 57 E C 1.843 178.406 176.600 -0.060 0.000 0.985 57 E CA 1.336 57.689 56.400 -0.078 0.000 0.814 57 E CB -0.289 29.395 29.700 -0.028 0.000 0.752 57 E HN 0.829 nan 8.360 nan 0.000 0.466 58 Y N 1.470 121.651 120.300 -0.199 0.000 2.163 58 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 58 Y C 1.982 177.773 175.900 -0.183 0.000 1.136 58 Y CA 1.162 59.165 58.100 -0.162 0.000 1.147 58 Y CB -0.082 38.278 38.460 -0.168 0.000 0.987 58 Y HN -0.067 nan 8.280 nan 0.000 0.509 59 I N 0.949 121.231 120.570 -0.479 0.000 2.226 59 I HA -0.306 3.864 4.170 0.000 0.000 0.245 59 I C 2.482 178.431 176.117 -0.281 0.000 1.100 59 I CA 1.694 62.732 61.300 -0.437 0.000 1.374 59 I CB -1.408 36.330 38.000 -0.437 0.000 1.057 59 I HN 0.446 nan 8.210 nan 0.000 0.413 60 Q N 0.939 120.615 119.800 -0.207 0.000 2.030 60 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 60 Q C 2.351 178.268 176.000 -0.139 0.000 0.986 60 Q CA 2.452 58.177 55.803 -0.130 0.000 0.843 60 Q CB -0.045 28.649 28.738 -0.073 0.000 0.904 60 Q HN 0.464 nan 8.270 nan 0.000 0.420 61 A N 0.861 123.596 122.820 -0.141 0.000 1.892 61 A HA -0.297 4.023 4.320 0.000 0.000 0.218 61 A C 1.744 179.236 177.584 -0.153 0.000 1.188 61 A CA 2.103 54.071 52.037 -0.114 0.000 0.631 61 A CB -1.007 17.946 19.000 -0.078 0.000 0.822 61 A HN 0.580 nan 8.150 nan 0.000 0.447 62 N N -0.167 118.377 118.700 -0.259 0.000 2.120 62 N HA -0.109 4.632 4.740 0.000 0.000 0.188 62 N C 1.497 176.843 175.510 -0.273 0.000 1.024 62 N CA 1.657 54.540 53.050 -0.278 0.000 0.852 62 N CB -0.229 38.035 38.487 -0.371 0.000 1.003 62 N HN 0.406 nan 8.380 nan 0.000 0.424 63 I N 1.119 121.514 120.570 -0.292 0.000 2.315 63 I HA -0.204 3.966 4.170 0.000 0.000 0.248 63 I C 2.003 178.068 176.117 -0.085 0.000 1.117 63 I CA 1.287 62.445 61.300 -0.236 0.000 1.404 63 I CB -1.230 36.644 38.000 -0.211 0.000 1.071 63 I HN 0.302 nan 8.210 nan 0.000 0.419 64 Q N 0.093 119.848 119.800 -0.075 0.000 2.084 64 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 64 Q C 2.310 178.303 176.000 -0.012 0.000 0.978 64 Q CA 1.294 57.078 55.803 -0.031 0.000 0.844 64 Q CB -0.275 28.442 28.738 -0.036 0.000 0.898 64 Q HN 0.330 nan 8.270 nan 0.000 0.426 65 L N -0.284 120.920 121.223 -0.031 0.000 2.083 65 L HA -0.206 4.134 4.340 0.000 0.000 0.209 65 L C 2.058 178.920 176.870 -0.012 0.000 1.083 65 L CA 1.729 56.553 54.840 -0.027 0.000 0.752 65 L CB -0.589 41.447 42.059 -0.039 0.000 0.899 65 L HN 0.215 nan 8.230 nan 0.000 0.433 66 Y N -0.617 119.611 120.300 -0.119 0.000 2.200 66 Y HA -0.241 4.309 4.550 0.000 0.000 0.290 66 Y C 2.624 178.495 175.900 -0.050 0.000 1.137 66 Y CA 1.871 59.909 58.100 -0.104 0.000 1.163 66 Y CB -0.170 38.192 38.460 -0.165 0.000 0.988 66 Y HN 0.231 nan 8.280 nan 0.000 0.518 67 S N 0.608 116.435 115.700 0.211 0.000 2.359 67 S HA -0.234 4.236 4.470 0.000 0.000 0.224 67 S C 1.976 176.609 174.600 0.056 0.000 1.035 67 S CA 1.848 60.141 58.200 0.154 0.000 1.018 67 S CB -0.502 62.750 63.200 0.087 0.000 0.876 67 S HN 0.478 nan 8.310 nan 0.000 0.448 68 I N 0.788 121.365 120.570 0.011 0.000 2.353 68 I HA -0.130 4.041 4.170 0.000 0.000 0.248 68 I C 2.729 178.817 176.117 -0.048 0.000 1.119 68 I CA 0.898 62.190 61.300 -0.013 0.000 1.417 68 I CB -0.242 37.749 38.000 -0.016 0.000 1.078 68 I HN 0.226 nan 8.210 nan 0.000 0.421 69 R N 0.917 121.356 120.500 -0.102 0.000 2.075 69 R HA -0.188 4.152 4.340 0.000 0.000 0.232 69 R C 1.707 177.909 176.300 -0.164 0.000 1.126 69 R CA 1.593 57.605 56.100 -0.147 0.000 0.963 69 R CB 0.094 30.263 30.300 -0.218 0.000 0.858 69 R HN 0.134 nan 8.270 nan 0.000 0.435 70 E N 0.197 120.273 120.200 -0.206 0.000 2.472 70 E HA -0.010 4.340 4.350 0.000 0.000 0.196 70 E C -0.651 175.961 176.600 0.020 0.000 1.033 70 E CA 0.291 56.604 56.400 -0.145 0.000 0.886 70 E CB 0.282 29.829 29.700 -0.253 0.000 0.944 70 E HN 0.279 nan 8.360 nan 0.000 0.492 71 D N -0.271 120.155 120.400 0.043 0.000 2.697 71 D HA -0.282 4.358 4.640 0.000 0.000 0.235 71 D C -1.372 175.053 176.300 0.208 0.000 1.167 71 D CA 0.740 54.794 54.000 0.090 0.000 0.656 71 D CB -1.109 39.727 40.800 0.061 0.000 1.025 71 D HN 0.254 nan 8.370 nan 0.000 0.419 72 Y N -0.641 119.691 120.300 0.054 0.000 2.624 72 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 72 Y C -1.167 174.804 175.900 0.119 0.000 1.155 72 Y CA -1.078 57.072 58.100 0.083 0.000 1.046 72 Y CB 1.417 39.936 38.460 0.099 0.000 1.316 72 Y HN 0.006 nan 8.280 nan 0.000 0.457 73 E N 4.545 124.637 120.200 -0.180 0.000 2.129 73 E HA 0.405 4.755 4.350 0.000 0.000 0.268 73 E C -1.249 175.320 176.600 -0.051 0.000 0.900 73 E CA -0.553 55.802 56.400 -0.075 0.000 0.755 73 E CB 0.805 30.442 29.700 -0.106 0.000 1.117 73 E HN 0.690 nan 8.360 nan 0.000 0.410 74 L N 3.252 124.468 121.223 -0.012 0.000 2.506 74 L HA -0.005 4.335 4.340 0.000 0.000 0.281 74 L C 0.794 177.634 176.870 -0.050 0.000 1.228 74 L CA 0.139 54.933 54.840 -0.076 0.000 0.850 74 L CB 0.522 42.380 42.059 -0.335 0.000 1.110 74 L HN 0.632 nan 8.230 nan 0.000 0.496 75 S N 2.237 117.928 115.700 -0.016 0.000 2.584 75 S HA 0.147 4.617 4.470 0.000 0.000 0.270 75 S C -1.835 172.761 174.600 -0.006 0.000 1.346 75 S CA -1.089 57.107 58.200 -0.006 0.000 1.018 75 S CB 0.859 64.067 63.200 0.015 0.000 0.899 75 S HN 0.431 nan 8.310 nan 0.000 0.542 76 P HA -0.134 nan 4.420 nan 0.000 0.216 76 P C 1.794 179.121 177.300 0.045 0.000 1.150 76 P CA 0.863 64.025 63.100 0.103 0.000 0.837 76 P CB 0.021 31.839 31.700 0.198 0.000 0.786 77 Q N -0.060 119.772 119.800 0.053 0.000 2.084 77 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 77 Q C 2.024 177.928 176.000 -0.159 0.000 0.978 77 Q CA 2.166 57.911 55.803 -0.097 0.000 0.844 77 Q CB -0.898 27.866 28.738 0.042 0.000 0.898 77 Q HN 0.113 nan 8.270 nan 0.000 0.426 78 A N -0.076 122.693 122.820 -0.084 0.000 1.877 78 A HA -0.115 4.205 4.320 0.000 0.000 0.216 78 A C 2.387 179.916 177.584 -0.092 0.000 1.186 78 A CA 1.641 53.626 52.037 -0.088 0.000 0.620 78 A CB -0.783 18.156 19.000 -0.100 0.000 0.822 78 A HN 0.249 nan 8.150 nan 0.000 0.443 79 V N 1.018 120.869 119.914 -0.105 0.000 2.407 79 V HA -0.246 3.875 4.120 0.000 0.000 0.248 79 V C 3.020 179.105 176.094 -0.015 0.000 1.055 79 V CA 2.413 64.671 62.300 -0.069 0.000 1.049 79 V CB -0.846 30.938 31.823 -0.064 0.000 0.662 79 V HN 0.834 nan 8.190 nan 0.000 0.455 80 S N -0.871 114.737 115.700 -0.152 0.000 2.406 80 S HA -0.154 4.316 4.470 0.000 0.000 0.228 80 S C 2.043 176.552 174.600 -0.151 0.000 1.020 80 S CA 1.555 59.621 58.200 -0.224 0.000 0.965 80 S CB -0.350 62.424 63.200 -0.709 0.000 0.798 80 S HN 0.481 nan 8.310 nan 0.000 0.488 81 S N 1.156 116.773 115.700 -0.138 0.000 2.383 81 S HA 0.079 4.549 4.470 0.000 0.000 0.227 81 S C 1.306 175.910 174.600 0.006 0.000 1.026 81 S CA 1.119 59.277 58.200 -0.069 0.000 0.981 81 S CB -0.613 62.555 63.200 -0.054 0.000 0.818 81 S HN 0.657 nan 8.310 nan 0.000 0.472 82 F N 2.306 122.204 119.950 -0.088 0.000 2.102 82 F HA -0.126 4.401 4.527 0.000 0.000 0.298 82 F C 2.059 177.851 175.800 -0.013 0.000 1.105 82 F CA 1.133 59.099 58.000 -0.056 0.000 1.239 82 F CB -0.402 38.541 39.000 -0.095 0.000 0.991 82 F HN -0.045 nan 8.300 nan 0.000 0.474 83 V N 1.205 121.141 119.914 0.038 0.000 2.427 83 V HA -0.253 3.867 4.120 0.000 0.000 0.248 83 V C 2.619 178.720 176.094 0.011 0.000 1.051 83 V CA 2.131 64.441 62.300 0.016 0.000 1.048 83 V CB -0.766 31.145 31.823 0.147 0.000 0.666 83 V HN 0.342 nan 8.190 nan 0.000 0.456 84 R N -0.161 120.331 120.500 -0.014 0.000 2.073 84 R HA -0.243 4.097 4.340 0.000 0.000 0.234 84 R C 2.444 178.717 176.300 -0.044 0.000 1.134 84 R CA 2.231 58.322 56.100 -0.016 0.000 0.952 84 R CB -0.312 29.970 30.300 -0.031 0.000 0.850 84 R HN 0.605 nan 8.270 nan 0.000 0.433 85 Q N 0.058 119.805 119.800 -0.088 0.000 2.096 85 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 85 Q C 1.766 177.707 176.000 -0.098 0.000 0.982 85 Q CA 1.731 57.475 55.803 -0.097 0.000 0.850 85 Q CB 0.087 28.753 28.738 -0.120 0.000 0.901 85 Q HN 0.305 nan 8.270 nan 0.000 0.422 86 E N 0.407 120.513 120.200 -0.158 0.000 2.058 86 E HA -0.194 4.156 4.350 0.000 0.000 0.194 86 E C 2.107 178.764 176.600 0.094 0.000 0.997 86 E CA 1.095 57.479 56.400 -0.027 0.000 0.801 86 E CB -0.299 29.410 29.700 0.015 0.000 0.746 86 E HN 0.452 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 -0.113 4.227 4.340 0.000 0.000 0.208 87 L C 2.475 179.331 176.870 -0.024 0.000 1.085 87 L CA 1.023 55.862 54.840 -0.001 0.000 0.755 87 L CB -0.455 41.567 42.059 -0.063 0.000 0.904 87 L HN 0.048 nan 8.230 nan 0.000 0.435 88 A N -0.264 122.537 122.820 -0.032 0.000 2.019 88 A HA -0.137 4.183 4.320 0.000 0.000 0.219 88 A C 1.308 178.873 177.584 -0.032 0.000 1.164 88 A CA 0.872 52.881 52.037 -0.046 0.000 0.644 88 A CB -0.350 18.623 19.000 -0.045 0.000 0.805 88 A HN 0.255 nan 8.150 nan 0.000 0.449 89 K N 0.327 120.720 120.400 -0.011 0.000 2.054 89 K HA 0.252 4.572 4.320 0.000 0.000 0.242 89 K C -0.012 176.585 176.600 -0.004 0.000 1.157 89 K CA -0.139 56.146 56.287 -0.003 0.000 1.079 89 K CB -0.147 32.361 32.500 0.015 0.000 1.331 89 K HN 0.385 nan 8.250 nan 0.000 0.317 90 R N -0.491 119.984 120.500 -0.042 0.000 3.946 90 R HA -0.219 4.121 4.340 0.000 0.000 0.329 90 R C 0.331 176.609 176.300 -0.036 0.000 1.209 90 R CA 1.042 57.121 56.100 -0.036 0.000 0.909 90 R CB -2.058 28.222 30.300 -0.033 0.000 1.355 90 R HN 0.695 nan 8.270 nan 0.000 0.539 91 S N -1.132 114.541 115.700 -0.045 0.000 2.694 91 S HA 0.350 4.820 4.470 0.000 0.000 0.278 91 S C 1.149 175.712 174.600 -0.061 0.000 1.152 91 S CA -0.536 57.630 58.200 -0.056 0.000 1.010 91 S CB 1.905 65.058 63.200 -0.079 0.000 1.104 91 S HN 0.333 nan 8.310 nan 0.000 0.547 92 R N 0.406 120.866 120.500 -0.068 0.000 2.080 92 R HA -0.016 4.324 4.340 0.000 0.000 0.236 92 R C 0.884 177.140 176.300 -0.073 0.000 1.137 92 R CA 1.361 57.422 56.100 -0.064 0.000 0.943 92 R CB -0.076 30.186 30.300 -0.064 0.000 0.846 92 R HN 0.718 nan 8.270 nan 0.000 0.431 93 R N 0.924 121.359 120.500 -0.109 0.000 2.487 93 R HA 0.322 4.662 4.340 0.000 0.000 0.288 93 R C -2.587 173.607 176.300 -0.176 0.000 1.394 93 R CA -1.904 54.125 56.100 -0.120 0.000 1.155 93 R CB 1.476 31.702 30.300 -0.123 0.000 1.156 93 R HN 0.085 nan 8.270 nan 0.000 0.553 94 P HA -0.054 nan 4.420 nan 0.000 0.268 94 P C -1.103 176.135 177.300 -0.103 0.000 1.208 94 P CA 0.076 63.116 63.100 -0.100 0.000 0.777 94 P CB 0.370 32.076 31.700 0.011 0.000 0.875 95 Y N 0.963 121.217 120.300 -0.077 0.000 2.436 95 Y HA 0.112 4.662 4.550 0.000 0.000 0.336 95 Y C 1.181 177.007 175.900 -0.123 0.000 1.049 95 Y CA 0.533 58.547 58.100 -0.142 0.000 1.294 95 Y CB 0.255 38.532 38.460 -0.307 0.000 1.179 95 Y HN 0.289 nan 8.280 nan 0.000 0.520 96 Q N 3.463 123.275 119.800 0.020 0.000 2.810 96 Q HA 0.405 4.745 4.340 0.000 0.000 0.236 96 Q C -1.206 174.699 176.000 -0.158 0.000 1.278 96 Q CA -0.333 55.383 55.803 -0.146 0.000 1.065 96 Q CB 0.435 29.032 28.738 -0.234 0.000 1.364 96 Q HN 0.373 nan 8.270 nan 0.000 0.570 97 V N 1.595 121.424 119.914 -0.141 0.000 2.638 97 V HA 0.411 4.531 4.120 0.000 0.000 0.306 97 V C -0.421 175.584 176.094 -0.148 0.000 1.052 97 V CA -1.106 61.097 62.300 -0.161 0.000 0.885 97 V CB 2.173 33.834 31.823 -0.269 0.000 0.999 97 V HN 0.542 nan 8.190 nan 0.000 0.424 98 N N 2.347 120.949 118.700 -0.165 0.000 2.361 98 N HA 0.791 5.531 4.740 0.000 0.000 0.302 98 N C -0.740 174.669 175.510 -0.170 0.000 1.074 98 N CA -0.313 52.508 53.050 -0.382 0.000 0.850 98 N CB 2.696 40.633 38.487 -0.918 0.000 1.228 98 N HN 0.691 nan 8.380 nan 0.000 0.491 99 V N -1.106 118.818 119.914 0.016 0.000 3.078 99 V HA 0.668 4.788 4.120 0.000 0.000 0.311 99 V C -1.029 175.302 176.094 0.394 0.000 1.138 99 V CA -0.926 61.538 62.300 0.272 0.000 1.007 99 V CB 2.212 34.218 31.823 0.306 0.000 1.045 99 V HN 0.423 nan 8.190 nan 0.000 0.432 100 L N 3.131 124.526 121.223 0.286 0.000 2.356 100 L HA 0.642 4.982 4.340 0.000 0.000 0.277 100 L C -0.949 176.033 176.870 0.187 0.000 0.996 100 L CA -0.481 54.484 54.840 0.208 0.000 0.822 100 L CB 2.022 44.160 42.059 0.133 0.000 1.256 100 L HN 0.599 nan 8.230 nan 0.000 0.413 101 I N 2.453 123.147 120.570 0.206 0.000 2.382 101 I HA 0.438 4.608 4.170 0.000 0.000 0.286 101 I C 0.307 176.540 176.117 0.193 0.000 1.002 101 I CA -0.333 61.090 61.300 0.205 0.000 1.135 101 I CB 1.907 40.045 38.000 0.231 0.000 1.288 101 I HN 0.617 nan 8.210 nan 0.000 0.448 102 G N 3.921 112.803 108.800 0.136 0.000 2.417 102 G HA2 0.735 4.695 3.960 0.000 0.000 0.320 102 G HA3 0.735 4.695 3.960 0.000 0.000 0.320 102 G C -0.582 174.390 174.900 0.121 0.000 1.204 102 G CA -0.601 44.561 45.100 0.104 0.000 0.923 102 G HN 0.770 nan 8.290 nan 0.000 0.466 103 G N -0.170 108.704 108.800 0.124 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 -2.115 172.874 174.900 0.148 0.000 1.421 103 G CA -0.735 44.455 45.100 0.151 0.000 0.870 103 G HN 0.587 nan 8.290 nan 0.000 0.492 104 Y N 1.606 121.962 120.300 0.095 0.000 2.342 104 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 104 Y C 0.768 176.677 175.900 0.014 0.000 0.965 104 Y CA -0.525 57.613 58.100 0.063 0.000 1.159 104 Y CB 1.635 40.153 38.460 0.097 0.000 1.157 104 Y HN 0.652 nan 8.280 nan 0.000 0.486 105 D N 2.458 122.616 120.400 -0.403 0.000 2.188 105 D HA -0.095 4.545 4.640 0.000 0.000 0.239 105 D C -0.085 176.055 176.300 -0.268 0.000 1.059 105 D CA 1.102 54.950 54.000 -0.253 0.000 0.931 105 D CB 0.210 40.887 40.800 -0.205 0.000 1.011 105 D HN 0.573 nan 8.370 nan 0.000 0.424 106 N N 1.089 119.705 118.700 -0.141 0.000 3.209 106 N HA 0.133 4.873 4.740 0.000 0.000 0.309 106 N C -0.865 174.510 175.510 -0.225 0.000 1.384 106 N CA 0.157 53.154 53.050 -0.089 0.000 1.173 106 N CB 0.609 39.147 38.487 0.085 0.000 1.460 106 N HN 0.243 nan 8.380 nan 0.000 0.534 107 K N 0.614 120.647 120.400 -0.611 0.000 2.546 107 K HA 0.400 4.720 4.320 0.000 0.000 0.264 107 K C -2.859 173.387 176.600 -0.590 0.000 0.937 107 K CA -1.397 54.640 56.287 -0.417 0.000 0.833 107 K CB 3.186 35.568 32.500 -0.197 0.000 1.378 107 K HN -0.014 nan 8.250 nan 0.000 0.432 108 P HA 0.242 nan 4.420 nan 0.000 0.281 108 P C -1.238 175.993 177.300 -0.115 0.000 1.249 108 P CA -0.327 62.710 63.100 -0.105 0.000 0.810 108 P CB 1.175 32.942 31.700 0.112 0.000 1.008 109 E N 0.583 120.723 120.200 -0.101 0.000 2.308 109 E HA 0.487 4.837 4.350 0.000 0.000 0.275 109 E C -1.374 175.086 176.600 -0.234 0.000 0.890 109 E CA -0.880 55.392 56.400 -0.214 0.000 0.754 109 E CB 2.057 31.622 29.700 -0.226 0.000 1.207 109 E HN 0.228 nan 8.360 nan 0.000 0.426 110 L N 3.093 124.090 121.223 -0.377 0.000 2.356 110 L HA 0.497 4.837 4.340 0.000 0.000 0.277 110 L C -1.975 174.639 176.870 -0.427 0.000 0.996 110 L CA -0.508 54.176 54.840 -0.261 0.000 0.822 110 L CB 0.750 42.722 42.059 -0.145 0.000 1.256 110 L HN 0.444 nan 8.230 nan 0.000 0.413 111 Y N 3.116 123.421 120.300 0.007 0.000 2.376 111 Y HA 0.557 5.108 4.550 0.000 0.000 0.340 111 Y C -0.163 175.756 175.900 0.031 0.000 0.965 111 Y CA -0.458 57.648 58.100 0.011 0.000 1.078 111 Y CB 1.898 40.376 38.460 0.030 0.000 1.193 111 Y HN 0.531 nan 8.280 nan 0.000 0.452 112 Q N 4.025 123.931 119.800 0.177 0.000 2.322 112 Q HA 0.713 5.053 4.340 0.000 0.000 0.265 112 Q C -1.574 174.541 176.000 0.191 0.000 0.985 112 Q CA -0.540 55.336 55.803 0.122 0.000 0.849 112 Q CB 1.198 29.916 28.738 -0.034 0.000 1.274 112 Q HN 0.739 nan 8.270 nan 0.000 0.449 113 I N 3.563 124.311 120.570 0.298 0.000 2.512 113 I HA 0.239 4.409 4.170 0.000 0.000 0.287 113 I C -0.714 175.548 176.117 0.242 0.000 1.069 113 I CA -1.022 60.413 61.300 0.224 0.000 1.056 113 I CB 1.805 39.899 38.000 0.157 0.000 1.229 113 I HN 0.646 nan 8.210 nan 0.000 0.429 114 D N 4.491 125.001 120.400 0.183 0.000 2.432 114 D HA 0.070 4.710 4.640 0.000 0.000 0.258 114 D C 0.884 177.207 176.300 0.038 0.000 1.146 114 D CA -0.485 53.584 54.000 0.116 0.000 1.015 114 D CB 0.486 41.390 40.800 0.173 0.000 1.107 114 D HN 0.657 nan 8.370 nan 0.000 0.529 115 Y N -1.397 118.830 120.300 -0.122 0.000 2.569 115 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 115 Y C 1.395 177.242 175.900 -0.089 0.000 1.144 115 Y CA 0.572 58.588 58.100 -0.140 0.000 1.321 115 Y CB -0.377 37.999 38.460 -0.140 0.000 0.982 115 Y HN 0.193 nan 8.280 nan 0.000 0.558 116 L N 0.826 121.669 121.223 -0.634 0.000 2.492 116 L HA 0.246 4.586 4.340 0.000 0.000 0.223 116 L C 1.617 178.350 176.870 -0.227 0.000 1.132 116 L CA 0.748 55.281 54.840 -0.512 0.000 0.850 116 L CB -0.423 41.353 42.059 -0.473 0.000 0.966 116 L HN 0.626 nan 8.230 nan 0.000 0.454 117 G N 0.399 109.112 108.800 -0.145 0.000 2.140 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 117 G C 0.139 175.011 174.900 -0.047 0.000 1.013 117 G CA -0.004 45.053 45.100 -0.072 0.000 0.705 117 G HN 0.228 nan 8.290 nan 0.000 0.508 118 T N 0.919 115.450 114.554 -0.038 0.000 2.729 118 T HA 0.514 4.864 4.350 0.000 0.000 0.296 118 T C 0.179 174.899 174.700 0.034 0.000 0.928 118 T CA 0.114 62.209 62.100 -0.009 0.000 1.045 118 T CB 1.813 70.677 68.868 -0.007 0.000 0.902 118 T HN 0.467 nan 8.240 nan 0.000 0.500 119 K N 2.565 122.983 120.400 0.029 0.000 2.259 119 K HA 0.790 5.110 4.320 0.000 0.000 0.249 119 K C -1.534 175.103 176.600 0.062 0.000 0.942 119 K CA -0.795 55.527 56.287 0.058 0.000 0.816 119 K CB 1.880 34.399 32.500 0.032 0.000 1.155 119 K HN 0.396 nan 8.250 nan 0.000 0.428 120 V N 1.974 121.947 119.914 0.098 0.000 3.147 120 V HA 0.282 4.402 4.120 0.000 0.000 0.299 120 V C -1.630 174.524 176.094 0.100 0.000 1.302 120 V CA -0.720 61.620 62.300 0.067 0.000 1.015 120 V CB 2.169 33.992 31.823 -0.001 0.000 1.086 120 V HN 0.920 nan 8.190 nan 0.000 0.437 121 E N 4.019 124.241 120.200 0.037 0.000 2.191 121 E HA 0.708 5.058 4.350 0.000 0.000 0.278 121 E C -1.685 174.795 176.600 -0.199 0.000 0.972 121 E CA -0.405 55.927 56.400 -0.114 0.000 0.804 121 E CB 1.671 31.283 29.700 -0.147 0.000 1.110 121 E HN 0.587 nan 8.360 nan 0.000 0.394 122 L N 3.704 124.763 121.223 -0.274 0.000 2.409 122 L HA 0.362 4.702 4.340 0.000 0.000 0.255 122 L C -2.130 174.516 176.870 -0.372 0.000 1.027 122 L CA -1.924 52.707 54.840 -0.349 0.000 0.834 122 L CB 2.140 43.960 42.059 -0.399 0.000 1.426 122 L HN 0.344 nan 8.230 nan 0.000 0.411 123 P HA -0.021 nan 4.420 nan 0.000 0.220 123 P C -1.351 175.723 177.300 -0.376 0.000 1.152 123 P CA 1.040 63.849 63.100 -0.486 0.000 0.812 123 P CB 0.179 31.394 31.700 -0.808 0.000 0.792 124 Y N -4.428 115.633 120.300 -0.398 0.000 2.604 124 Y HA 0.756 5.306 4.550 0.000 0.000 0.331 124 Y C -0.371 175.410 175.900 -0.198 0.000 1.158 124 Y CA -1.575 56.374 58.100 -0.251 0.000 1.056 124 Y CB 0.539 38.853 38.460 -0.244 0.000 1.330 124 Y HN -0.085 nan 8.280 nan 0.000 0.457 125 G N 0.024 108.886 108.800 0.104 0.000 2.649 125 G HA2 0.908 4.868 3.960 0.000 0.000 0.290 125 G HA3 0.908 4.868 3.960 0.000 0.000 0.290 125 G C -1.939 173.100 174.900 0.233 0.000 1.426 125 G CA -0.450 44.747 45.100 0.163 0.000 0.794 125 G HN 1.450 nan 8.290 nan 0.000 0.483 126 A N -0.661 122.251 122.820 0.154 0.000 2.568 126 A HA 0.895 5.215 4.320 0.000 0.000 0.291 126 A C -1.728 175.709 177.584 -0.245 0.000 1.159 126 A CA -0.642 51.361 52.037 -0.058 0.000 0.679 126 A CB 1.578 20.496 19.000 -0.137 0.000 1.285 126 A HN 0.837 nan 8.150 nan 0.000 0.428 127 H N -1.025 118.043 119.070 -0.003 0.000 2.806 127 H HA 0.621 5.177 4.556 0.000 0.000 0.367 127 H C 0.697 176.001 175.328 -0.040 0.000 1.136 127 H CA 0.455 56.500 56.048 -0.004 0.000 1.178 127 H CB 1.597 31.370 29.762 0.018 0.000 1.718 127 H HN 1.974 nan 8.280 nan 0.000 0.540 128 G N 1.206 110.057 108.800 0.085 0.000 2.498 128 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 128 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 128 G C 0.188 175.027 174.900 -0.100 0.000 1.170 128 G CA 0.567 45.610 45.100 -0.096 0.000 0.944 128 G HN 0.557 nan 8.290 nan 0.000 0.567 129 Y N 1.773 122.157 120.300 0.140 0.000 2.519 129 Y HA 0.177 4.727 4.550 0.000 0.000 0.287 129 Y C 3.232 179.244 175.900 0.187 0.000 1.128 129 Y CA 1.442 59.652 58.100 0.183 0.000 1.282 129 Y CB -0.242 38.279 38.460 0.103 0.000 1.027 129 Y HN 0.401 nan 8.280 nan 0.000 0.551 130 S N 0.065 115.904 115.700 0.232 0.000 2.372 130 S HA -0.288 4.182 4.470 0.000 0.000 0.227 130 S C 2.488 177.030 174.600 -0.097 0.000 1.044 130 S CA 1.579 59.852 58.200 0.121 0.000 1.050 130 S CB -1.101 62.090 63.200 -0.015 0.000 0.901 130 S HN 0.669 nan 8.310 nan 0.000 0.447 131 G N 0.458 108.996 108.800 -0.437 0.000 2.442 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 131 G C 1.105 175.512 174.900 -0.823 0.000 1.141 131 G CA 0.631 44.943 45.100 -1.314 0.000 0.763 131 G HN 0.488 nan 8.290 nan 0.000 0.554 132 F N -0.452 119.265 119.950 -0.388 0.000 2.250 132 F HA -0.013 4.514 4.527 0.000 0.000 0.301 132 F C 2.212 177.833 175.800 -0.299 0.000 1.077 132 F CA 1.102 58.910 58.000 -0.319 0.000 1.348 132 F CB -0.114 38.652 39.000 -0.390 0.000 1.040 132 F HN 0.179 nan 8.300 nan 0.000 0.509 133 Y N -1.643 118.716 120.300 0.099 0.000 2.441 133 Y HA -0.008 4.542 4.550 0.000 0.000 0.288 133 Y C 2.571 178.506 175.900 0.059 0.000 1.118 133 Y CA 1.068 59.220 58.100 0.086 0.000 1.215 133 Y CB -0.979 37.531 38.460 0.083 0.000 1.118 133 Y HN -0.008 nan 8.280 nan 0.000 0.547 134 T N -3.245 111.410 114.554 0.169 0.000 3.044 134 T HA -0.021 4.329 4.350 0.000 0.000 0.255 134 T C 1.555 176.410 174.700 0.260 0.000 1.073 134 T CA 0.363 62.559 62.100 0.160 0.000 1.125 134 T CB -0.578 68.359 68.868 0.116 0.000 0.908 134 T HN 0.003 nan 8.240 nan 0.000 0.480 135 F N 3.345 123.336 119.950 0.067 0.000 2.333 135 F HA 0.029 4.556 4.527 0.000 0.000 0.300 135 F C 2.861 178.696 175.800 0.058 0.000 1.083 135 F CA 0.339 58.379 58.000 0.067 0.000 1.395 135 F CB -1.045 37.973 39.000 0.030 0.000 1.056 135 F HN 0.438 nan 8.300 nan 0.000 0.529 136 S N -0.408 115.436 115.700 0.240 0.000 2.414 136 S HA -0.067 4.403 4.470 0.000 0.000 0.227 136 S C 2.057 176.738 174.600 0.135 0.000 1.022 136 S CA 0.521 58.808 58.200 0.146 0.000 0.958 136 S CB -0.756 62.507 63.200 0.104 0.000 0.797 136 S HN 0.376 nan 8.310 nan 0.000 0.493 137 L N 0.660 121.986 121.223 0.171 0.000 2.044 137 L HA 0.045 4.385 4.340 0.000 0.000 0.205 137 L C 2.621 179.608 176.870 0.195 0.000 1.075 137 L CA 1.091 56.068 54.840 0.228 0.000 0.747 137 L CB -0.634 41.563 42.059 0.230 0.000 0.903 137 L HN 0.300 nan 8.230 nan 0.000 0.435 138 L N -0.552 120.692 121.223 0.034 0.000 2.056 138 L HA -0.215 4.125 4.340 0.000 0.000 0.207 138 L C 2.195 178.949 176.870 -0.193 0.000 1.078 138 L CA 0.983 55.654 54.840 -0.282 0.000 0.749 138 L CB -0.683 40.825 42.059 -0.919 0.000 0.901 138 L HN 0.240 nan 8.230 nan 0.000 0.433 139 D N -1.115 119.284 120.400 -0.001 0.000 2.190 139 D HA -0.222 4.418 4.640 0.000 0.000 0.200 139 D C 1.943 178.318 176.300 0.126 0.000 0.992 139 D CA 1.310 55.386 54.000 0.128 0.000 0.854 139 D CB 0.011 40.884 40.800 0.120 0.000 0.936 139 D HN 0.388 nan 8.370 nan 0.000 0.462 140 H N -0.357 118.676 119.070 -0.061 0.000 2.287 140 H HA 0.034 4.590 4.556 0.000 0.000 0.309 140 H C 1.390 176.579 175.328 -0.232 0.000 1.059 140 H CA 1.664 57.592 56.048 -0.200 0.000 1.357 140 H CB -0.290 29.242 29.762 -0.383 0.000 1.409 140 H HN 0.186 nan 8.280 nan 0.000 0.515 141 H N -1.740 117.308 119.070 -0.037 0.000 2.551 141 H HA 0.052 4.608 4.556 0.000 0.000 0.266 141 H C -0.252 175.043 175.328 -0.055 0.000 0.977 141 H CA 0.175 56.152 56.048 -0.119 0.000 1.163 141 H CB -0.200 29.527 29.762 -0.058 0.000 1.381 141 H HN 0.279 nan 8.280 nan 0.000 0.581 142 Y N 2.381 122.658 120.300 -0.037 0.000 2.425 142 Y HA 0.219 4.769 4.550 0.000 0.000 0.331 142 Y C -0.220 175.686 175.900 0.011 0.000 1.157 142 Y CA -0.622 57.461 58.100 -0.030 0.000 1.372 142 Y CB 0.378 38.802 38.460 -0.061 0.000 1.253 142 Y HN -0.017 nan 8.280 nan 0.000 0.536 143 R N 6.737 126.684 120.500 -0.921 0.000 2.574 143 R HA 0.243 4.583 4.340 0.000 0.000 0.288 143 R C -2.309 173.463 176.300 -0.879 0.000 1.004 143 R CA -2.336 53.374 56.100 -0.650 0.000 0.895 143 R CB 1.369 31.487 30.300 -0.303 0.000 1.191 143 R HN 0.432 nan 8.270 nan 0.000 0.444 144 P HA -0.151 nan 4.420 nan 0.000 0.219 144 P C 0.390 177.614 177.300 -0.125 0.000 1.146 144 P CA 1.274 64.264 63.100 -0.183 0.000 0.808 144 P CB 0.319 32.011 31.700 -0.013 0.000 0.779 145 D N -2.653 117.662 120.400 -0.142 0.000 2.340 145 D HA 0.016 4.656 4.640 0.000 0.000 0.217 145 D C 0.567 176.817 176.300 -0.082 0.000 1.081 145 D CA -0.057 53.895 54.000 -0.080 0.000 0.842 145 D CB -0.960 39.804 40.800 -0.060 0.000 0.934 145 D HN 0.127 nan 8.370 nan 0.000 0.511 146 M N 1.148 120.668 119.600 -0.133 0.000 2.246 146 M HA 0.062 4.543 4.480 0.000 0.000 0.327 146 M C 0.800 177.082 176.300 -0.030 0.000 1.090 146 M CA 0.463 55.708 55.300 -0.092 0.000 1.087 146 M CB 0.519 33.047 32.600 -0.120 0.000 1.587 146 M HN 0.056 nan 8.290 nan 0.000 0.444 147 T N -1.569 112.976 114.554 -0.016 0.000 2.902 147 T HA 0.218 4.568 4.350 0.000 0.000 0.280 147 T C 1.011 175.724 174.700 0.022 0.000 0.992 147 T CA -0.864 61.239 62.100 0.005 0.000 1.015 147 T CB 1.125 69.993 68.868 0.000 0.000 1.044 147 T HN 0.677 nan 8.240 nan 0.000 0.520 148 T N 0.518 115.091 114.554 0.031 0.000 2.778 148 T HA -0.116 4.234 4.350 0.000 0.000 0.269 148 T C 1.735 176.462 174.700 0.045 0.000 1.050 148 T CA 1.779 63.906 62.100 0.045 0.000 1.137 148 T CB -0.377 68.514 68.868 0.039 0.000 0.860 148 T HN 0.783 nan 8.240 nan 0.000 0.468 149 E N 1.295 121.512 120.200 0.028 0.000 2.072 149 E HA -0.077 4.273 4.350 0.000 0.000 0.190 149 E C 2.114 178.726 176.600 0.021 0.000 0.982 149 E CA 1.205 57.619 56.400 0.024 0.000 0.803 149 E CB -0.117 29.588 29.700 0.009 0.000 0.755 149 E HN 0.587 nan 8.360 nan 0.000 0.453 150 E N -0.753 119.453 120.200 0.011 0.000 2.106 150 E HA -0.076 4.274 4.350 0.000 0.000 0.192 150 E C 2.053 178.667 176.600 0.023 0.000 0.984 150 E CA 0.849 57.249 56.400 0.001 0.000 0.806 150 E CB -0.269 29.420 29.700 -0.019 0.000 0.750 150 E HN 0.380 nan 8.360 nan 0.000 0.458 151 G N 1.654 110.482 108.800 0.046 0.000 2.421 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 151 G C 1.581 176.544 174.900 0.105 0.000 1.171 151 G CA 0.419 45.568 45.100 0.082 0.000 0.775 151 G HN 0.092 nan 8.290 nan 0.000 0.543 152 L N 0.468 121.760 121.223 0.115 0.000 2.265 152 L HA -0.054 4.287 4.340 0.000 0.000 0.215 152 L C 2.141 179.117 176.870 0.177 0.000 1.117 152 L CA 0.847 55.804 54.840 0.195 0.000 0.782 152 L CB -0.228 41.942 42.059 0.186 0.000 0.914 152 L HN 0.121 nan 8.230 nan 0.000 0.441 153 D N -0.502 119.943 120.400 0.075 0.000 2.183 153 D HA -0.095 4.545 4.640 0.000 0.000 0.205 153 D C 2.009 178.325 176.300 0.026 0.000 0.962 153 D CA 0.583 54.595 54.000 0.019 0.000 0.849 153 D CB 0.091 40.878 40.800 -0.021 0.000 0.978 153 D HN 0.098 nan 8.370 nan 0.000 0.488 154 L N 0.732 121.978 121.223 0.039 0.000 2.093 154 L HA -0.026 4.314 4.340 0.000 0.000 0.208 154 L C 2.000 178.919 176.870 0.082 0.000 1.085 154 L CA 1.254 56.112 54.840 0.030 0.000 0.755 154 L CB -0.598 41.491 42.059 0.051 0.000 0.904 154 L HN 0.017 nan 8.230 nan 0.000 0.435 155 L N -0.556 120.751 121.223 0.140 0.000 1.994 155 L HA -0.260 4.080 4.340 0.000 0.000 0.208 155 L C 2.643 179.680 176.870 0.278 0.000 1.071 155 L CA 1.746 56.694 54.840 0.181 0.000 0.745 155 L CB -0.556 41.614 42.059 0.185 0.000 0.892 155 L HN 0.319 nan 8.230 nan 0.000 0.431 156 K N 0.109 120.747 120.400 0.395 0.000 2.089 156 K HA -0.287 4.033 4.320 0.000 0.000 0.210 156 K C 2.153 178.842 176.600 0.148 0.000 1.048 156 K CA 1.833 58.296 56.287 0.294 0.000 0.926 156 K CB -0.194 32.275 32.500 -0.052 0.000 0.714 156 K HN 0.078 nan 8.250 nan 0.000 0.448 157 L N 1.189 122.462 121.223 0.083 0.000 2.017 157 L HA -0.216 4.124 4.340 0.000 0.000 0.208 157 L C 2.294 179.217 176.870 0.088 0.000 1.073 157 L CA 1.737 56.605 54.840 0.046 0.000 0.745 157 L CB -0.796 41.254 42.059 -0.016 0.000 0.894 157 L HN 0.332 nan 8.230 nan 0.000 0.432 158 C N -1.638 117.726 119.300 0.107 0.000 2.413 158 C HA -0.168 4.292 4.460 0.000 0.000 0.277 158 C C 2.730 177.791 174.990 0.119 0.000 1.228 158 C CA 1.065 60.151 59.018 0.112 0.000 1.731 158 C CB -0.915 26.886 27.740 0.101 0.000 2.042 158 C HN 0.490 nan 8.230 nan 0.000 0.468 159 V N 0.536 120.543 119.914 0.155 0.000 2.490 159 V HA -0.271 3.849 4.120 0.000 0.000 0.250 159 V C 2.393 178.609 176.094 0.203 0.000 1.061 159 V CA 1.882 64.305 62.300 0.205 0.000 1.064 159 V CB -0.833 31.169 31.823 0.299 0.000 0.670 159 V HN 0.652 nan 8.190 nan 0.000 0.461 160 Q N -0.316 119.569 119.800 0.143 0.000 2.083 160 Q HA -0.231 4.109 4.340 0.000 0.000 0.198 160 Q C 2.333 178.372 176.000 0.065 0.000 0.969 160 Q CA 1.579 57.436 55.803 0.090 0.000 0.838 160 Q CB -0.171 28.601 28.738 0.057 0.000 0.900 160 Q HN 0.629 nan 8.270 nan 0.000 0.436 161 E N 1.289 121.531 120.200 0.070 0.000 2.110 161 E HA -0.152 4.198 4.350 0.000 0.000 0.193 161 E C 1.744 178.335 176.600 -0.014 0.000 0.988 161 E CA 1.030 57.461 56.400 0.051 0.000 0.804 161 E CB -0.217 29.539 29.700 0.094 0.000 0.745 161 E HN 0.297 nan 8.360 nan 0.000 0.458 162 L N 0.221 121.450 121.223 0.010 0.000 2.056 162 L HA -0.123 4.217 4.340 0.000 0.000 0.207 162 L C 2.391 179.288 176.870 0.045 0.000 1.078 162 L CA 1.609 56.418 54.840 -0.052 0.000 0.749 162 L CB -0.394 41.712 42.059 0.079 0.000 0.901 162 L HN 0.196 nan 8.230 nan 0.000 0.433 163 E N -0.245 120.019 120.200 0.107 0.000 2.268 163 E HA -0.226 4.124 4.350 0.000 0.000 0.195 163 E C 2.019 178.581 176.600 -0.064 0.000 0.995 163 E CA 0.719 57.103 56.400 -0.027 0.000 0.836 163 E CB 0.131 29.795 29.700 -0.060 0.000 0.763 163 E HN 0.345 nan 8.360 nan 0.000 0.491 164 K N 0.575 120.947 120.400 -0.046 0.000 2.044 164 K HA -0.026 4.294 4.320 0.000 0.000 0.204 164 K C 1.936 178.498 176.600 -0.064 0.000 1.045 164 K CA 0.584 56.844 56.287 -0.045 0.000 0.951 164 K CB 0.326 32.816 32.500 -0.016 0.000 0.738 164 K HN -0.101 nan 8.250 nan 0.000 0.443 165 R N 0.044 120.479 120.500 -0.108 0.000 2.246 165 R HA 0.179 4.519 4.340 0.000 0.000 0.199 165 R C 0.814 176.996 176.300 -0.198 0.000 0.984 165 R CA 0.209 56.241 56.100 -0.112 0.000 1.015 165 R CB -0.071 30.212 30.300 -0.029 0.000 0.930 165 R HN 0.302 nan 8.270 nan 0.000 0.475 166 M N 1.766 121.168 119.600 -0.331 0.000 2.185 166 M HA 0.123 4.603 4.480 0.000 0.000 0.357 166 M C -1.327 174.934 176.300 -0.065 0.000 1.260 166 M CA -1.604 53.558 55.300 -0.230 0.000 1.124 166 M CB 1.327 33.806 32.600 -0.202 0.000 1.600 166 M HN -0.218 nan 8.290 nan 0.000 0.467 167 P HA -0.046 nan 4.420 nan 0.000 0.218 167 P C -0.020 177.276 177.300 -0.006 0.000 1.149 167 P CA 1.130 64.220 63.100 -0.017 0.000 0.817 167 P CB 0.224 31.913 31.700 -0.018 0.000 0.785 168 M N -0.206 119.411 119.600 0.029 0.000 2.288 168 M HA 0.140 4.620 4.480 0.000 0.000 0.334 168 M C -0.021 176.292 176.300 0.022 0.000 1.150 168 M CA -0.307 55.021 55.300 0.047 0.000 1.118 168 M CB 0.544 33.206 32.600 0.102 0.000 1.501 168 M HN -0.200 nan 8.290 nan 0.000 0.462 169 D N 2.656 123.041 120.400 -0.024 0.000 2.428 169 D HA 0.202 4.842 4.640 0.000 0.000 0.221 169 D C 0.057 176.315 176.300 -0.071 0.000 1.123 169 D CA -0.395 53.520 54.000 -0.141 0.000 0.869 169 D CB 0.163 40.893 40.800 -0.116 0.000 1.032 169 D HN 0.408 nan 8.370 nan 0.000 0.506 170 F N 1.625 121.572 119.950 -0.005 0.000 2.692 170 F HA 0.331 4.858 4.527 0.000 0.000 0.303 170 F C 0.870 176.671 175.800 0.002 0.000 1.114 170 F CA -0.823 57.179 58.000 0.002 0.000 1.361 170 F CB -0.140 38.862 39.000 0.003 0.000 1.063 170 F HN 0.018 nan 8.300 nan 0.000 0.550 171 K N 1.115 121.436 120.400 -0.132 0.000 3.077 171 K HA -0.157 4.163 4.320 0.000 0.000 0.264 171 K C 0.802 177.424 176.600 0.035 0.000 1.008 171 K CA 0.778 57.030 56.287 -0.059 0.000 0.740 171 K CB -2.153 30.357 32.500 0.017 0.000 1.273 171 K HN 1.129 nan 8.250 nan 0.000 0.477 172 G N -1.874 106.938 108.800 0.019 0.000 2.796 172 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 172 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 172 G C -0.136 174.968 174.900 0.340 0.000 1.381 172 G CA 0.071 45.311 45.100 0.233 0.000 0.867 172 G HN 1.149 nan 8.290 nan 0.000 0.552 173 V N -2.430 117.601 119.914 0.195 0.000 3.074 173 V HA 0.876 4.996 4.120 0.000 0.000 0.314 173 V C 0.383 176.447 176.094 -0.049 0.000 1.117 173 V CA -1.377 60.940 62.300 0.028 0.000 1.014 173 V CB 2.073 33.834 31.823 -0.104 0.000 1.057 173 V HN 1.052 nan 8.190 nan 0.000 0.438 174 I N 2.116 122.635 120.570 -0.085 0.000 2.377 174 I HA 0.583 4.753 4.170 0.000 0.000 0.293 174 I C -0.639 175.387 176.117 -0.151 0.000 0.987 174 I CA -0.825 60.427 61.300 -0.081 0.000 1.185 174 I CB 1.984 39.956 38.000 -0.047 0.000 1.341 174 I HN 0.481 nan 8.210 nan 0.000 0.455 175 V N 6.725 126.542 119.914 -0.162 0.000 2.667 175 V HA 0.529 4.649 4.120 0.000 0.000 0.308 175 V C -0.202 175.848 176.094 -0.073 0.000 1.048 175 V CA -0.752 61.439 62.300 -0.180 0.000 0.928 175 V CB 2.064 33.710 31.823 -0.295 0.000 1.004 175 V HN 0.658 nan 8.190 nan 0.000 0.444 176 K N 3.873 124.240 120.400 -0.055 0.000 2.502 176 K HA 0.669 4.989 4.320 0.000 0.000 0.257 176 K C -1.630 174.969 176.600 -0.001 0.000 0.938 176 K CA -0.720 55.555 56.287 -0.020 0.000 0.819 176 K CB 2.865 35.352 32.500 -0.021 0.000 1.333 176 K HN 0.455 nan 8.250 nan 0.000 0.434 177 I N 1.941 122.517 120.570 0.010 0.000 2.530 177 I HA 0.424 4.594 4.170 0.000 0.000 0.297 177 I C -0.494 175.638 176.117 0.025 0.000 1.011 177 I CA -1.284 60.030 61.300 0.024 0.000 1.107 177 I CB 1.919 39.934 38.000 0.025 0.000 1.285 177 I HN 0.197 nan 8.210 nan 0.000 0.436 178 V N 4.560 124.505 119.914 0.051 0.000 2.407 178 V HA 0.407 4.527 4.120 0.000 0.000 0.291 178 V C -0.765 175.392 176.094 0.104 0.000 1.018 178 V CA -0.403 61.941 62.300 0.074 0.000 0.842 178 V CB 1.530 33.417 31.823 0.107 0.000 0.996 178 V HN 0.954 nan 8.190 nan 0.000 0.426 179 D N 2.713 123.129 120.400 0.028 0.000 2.798 179 D HA 0.299 4.939 4.640 0.000 0.000 0.308 179 D C 0.881 176.901 176.300 -0.467 0.000 1.187 179 D CA -0.641 53.262 54.000 -0.161 0.000 1.033 179 D CB 0.913 41.618 40.800 -0.158 0.000 1.445 179 D HN 0.354 nan 8.370 nan 0.000 0.550 180 K N -0.782 118.931 120.400 -1.146 0.000 2.362 180 K HA -0.114 4.206 4.320 0.000 0.000 0.202 180 K C -0.341 176.147 176.600 -0.186 0.000 1.045 180 K CA 0.995 56.736 56.287 -0.910 0.000 0.936 180 K CB -0.405 31.659 32.500 -0.726 0.000 0.747 180 K HN 0.361 nan 8.250 nan 0.000 0.467 184 I N 1.308 121.812 120.570 -0.111 0.000 2.436 184 I HA 0.598 4.768 4.170 0.000 0.000 0.289 184 I C 0.091 176.184 176.117 -0.040 0.000 1.010 184 I CA -0.739 60.529 61.300 -0.053 0.000 1.098 184 I CB 2.148 40.123 38.000 -0.042 0.000 1.266 184 I HN 0.712 nan 8.210 nan 0.000 0.434 185 R N 4.608 125.094 120.500 -0.022 0.000 2.771 185 R HA 0.610 4.950 4.340 0.000 0.000 0.274 185 R C -1.282 175.017 176.300 -0.003 0.000 0.987 185 R CA -0.989 55.103 56.100 -0.014 0.000 0.908 185 R CB 1.845 32.138 30.300 -0.013 0.000 1.213 185 R HN 0.567 nan 8.270 nan 0.000 0.468 186 Q N 2.047 121.848 119.800 0.002 0.000 2.325 186 Q HA 0.273 4.613 4.340 0.000 0.000 0.262 186 Q C -0.982 175.032 176.000 0.024 0.000 0.968 186 Q CA -0.879 54.929 55.803 0.007 0.000 0.877 186 Q CB 1.956 30.697 28.738 0.004 0.000 1.253 186 Q HN 0.579 nan 8.270 nan 0.000 0.448 187 V N 5.531 125.468 119.914 0.038 0.000 2.359 187 V HA -0.056 4.064 4.120 0.000 0.000 0.248 187 V C 0.586 176.730 176.094 0.084 0.000 1.091 187 V CA 0.293 62.638 62.300 0.075 0.000 1.103 187 V CB -0.303 31.598 31.823 0.130 0.000 1.176 187 V HN 0.857 nan 8.190 nan 0.000 0.488 188 D N 2.698 123.135 120.400 0.061 0.000 2.378 188 D HA -0.103 4.537 4.640 0.000 0.000 0.227 188 D C 0.476 176.820 176.300 0.074 0.000 1.012 188 D CA 0.263 54.298 54.000 0.058 0.000 0.905 188 D CB 0.005 40.827 40.800 0.037 0.000 0.895 188 D HN 0.701 nan 8.370 nan 0.000 0.532 189 D N -0.633 119.825 120.400 0.096 0.000 2.502 189 D HA 0.066 4.706 4.640 0.000 0.000 0.301 189 D C -0.665 175.709 176.300 0.123 0.000 1.202 189 D CA -0.774 53.276 54.000 0.083 0.000 0.878 189 D CB -0.491 40.332 40.800 0.038 0.000 1.062 189 D HN 0.094 nan 8.370 nan 0.000 0.499 190 F N 0.726 120.683 119.950 0.012 0.000 2.767 190 F HA 0.136 4.663 4.527 0.000 0.000 0.323 190 F C 1.586 177.396 175.800 0.018 0.000 1.091 190 F CA 0.020 58.029 58.000 0.016 0.000 1.192 190 F CB 0.792 39.805 39.000 0.023 0.000 1.056 190 F HN -0.077 nan 8.300 nan 0.000 0.571 191 Q N 1.029 120.925 119.800 0.160 0.000 2.488 191 Q HA 0.280 4.620 4.340 0.000 0.000 0.211 191 Q C 0.424 176.433 176.000 0.016 0.000 0.967 191 Q CA 0.915 56.777 55.803 0.099 0.000 0.926 191 Q CB 0.199 28.979 28.738 0.070 0.000 0.992 191 Q HN 0.255 nan 8.270 nan 0.000 0.506 192 A N -0.202 122.591 122.820 -0.045 0.000 2.942 192 A HA 0.103 4.423 4.320 0.000 0.000 0.229 192 A C -0.667 176.841 177.584 -0.126 0.000 1.326 192 A CA -0.634 51.352 52.037 -0.084 0.000 1.355 192 A CB -0.275 18.698 19.000 -0.044 0.000 1.231 192 A HN 0.139 nan 8.150 nan 0.000 0.851 193 Q N 0.000 119.655 119.800 -0.241 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.657 55.803 -0.244 0.000 1.022 193 Q CB 0.000 28.495 28.738 -0.405 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481