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 3c5y_1_I DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.039 174.900 0.232 0.000 0.946 0 G CA 0.000 45.196 45.100 0.161 0.000 0.502 3 I N 2.492 123.136 120.570 0.123 0.000 2.362 3 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 3 I C 0.025 176.271 176.117 0.215 0.000 0.994 3 I CA -0.711 60.633 61.300 0.074 0.000 1.158 3 I CB 1.743 39.589 38.000 -0.257 0.000 1.315 3 I HN 0.586 nan 8.210 nan 0.000 0.451 4 A N 6.861 129.836 122.820 0.260 0.000 2.305 4 A HA 0.733 5.053 4.320 -0.000 0.000 0.322 4 A C -0.951 176.759 177.584 0.210 0.000 1.187 4 A CA -0.478 51.740 52.037 0.301 0.000 0.825 4 A CB 1.166 20.281 19.000 0.191 0.000 1.164 4 A HN 0.622 nan 8.150 nan 0.000 0.498 5 L N 3.468 124.819 121.223 0.213 0.000 2.296 5 L HA 0.734 5.074 4.340 -0.000 0.000 0.286 5 L C -0.973 175.963 176.870 0.110 0.000 1.023 5 L CA -0.126 54.795 54.840 0.134 0.000 0.812 5 L CB 0.687 42.784 42.059 0.064 0.000 1.223 5 L HN 0.562 nan 8.230 nan 0.000 0.421 6 I N 6.412 127.031 120.570 0.081 0.000 2.478 6 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 6 I C -1.023 175.115 176.117 0.036 0.000 1.042 6 I CA -0.534 60.791 61.300 0.043 0.000 1.067 6 I CB 1.861 39.877 38.000 0.027 0.000 1.233 6 I HN 0.365 nan 8.210 nan 0.000 0.431 7 I N 5.256 125.816 120.570 -0.017 0.000 2.466 7 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 7 I C -0.010 176.097 176.117 -0.018 0.000 1.026 7 I CA -0.673 60.616 61.300 -0.017 0.000 1.078 7 I CB 1.840 39.786 38.000 -0.090 0.000 1.249 7 I HN 0.600 nan 8.210 nan 0.000 0.429 8 E N 4.629 124.846 120.200 0.028 0.000 2.359 8 E HA 0.206 4.556 4.350 -0.000 0.000 0.255 8 E C 0.664 177.273 176.600 0.015 0.000 1.191 8 E CA -0.446 55.970 56.400 0.026 0.000 0.952 8 E CB 0.326 30.068 29.700 0.071 0.000 1.152 8 E HN 0.576 nan 8.360 nan 0.000 0.496 9 N N 0.081 118.790 118.700 0.015 0.000 2.223 9 N HA -0.253 4.487 4.740 -0.000 0.000 0.185 9 N C 1.303 176.823 175.510 0.017 0.000 1.016 9 N CA 1.620 54.676 53.050 0.009 0.000 0.863 9 N CB -0.377 38.114 38.487 0.007 0.000 0.983 9 N HN 0.466 nan 8.380 nan 0.000 0.429 10 S N -1.148 114.571 115.700 0.032 0.000 2.423 10 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 10 S C 1.447 176.057 174.600 0.017 0.000 1.014 10 S CA 0.658 58.875 58.200 0.029 0.000 0.965 10 S CB -0.153 63.071 63.200 0.039 0.000 0.785 10 S HN 0.293 nan 8.310 nan 0.000 0.495 11 Q N 0.068 119.877 119.800 0.014 0.000 2.194 11 Q HA 0.505 4.845 4.340 -0.000 0.000 0.214 11 Q C 1.888 177.860 176.000 -0.047 0.000 0.838 11 Q CA 0.554 56.348 55.803 -0.015 0.000 0.972 11 Q CB 0.036 28.784 28.738 0.017 0.000 1.131 11 Q HN 0.598 nan 8.270 nan 0.000 0.498 12 A N 1.467 124.272 122.820 -0.026 0.000 1.971 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 12 A C 2.187 179.757 177.584 -0.024 0.000 1.182 12 A CA 2.112 54.130 52.037 -0.033 0.000 0.649 12 A CB -0.500 18.491 19.000 -0.015 0.000 0.818 12 A HN 0.364 nan 8.150 nan 0.000 0.458 13 A N -0.984 121.830 122.820 -0.009 0.000 2.121 13 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 13 A C 1.930 179.516 177.584 0.004 0.000 1.154 13 A CA 1.522 53.565 52.037 0.010 0.000 0.679 13 A CB -0.283 18.730 19.000 0.022 0.000 0.795 13 A HN 0.579 nan 8.150 nan 0.000 0.458 14 K N -0.268 120.107 120.400 -0.043 0.000 2.374 14 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 14 K C 1.477 178.023 176.600 -0.090 0.000 1.023 14 K CA 0.161 56.406 56.287 -0.071 0.000 1.103 14 K CB -0.051 32.335 32.500 -0.190 0.000 0.848 14 K HN 0.515 nan 8.250 nan 0.000 0.528 15 N N 2.153 120.808 118.700 -0.076 0.000 2.094 15 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 15 N C 1.620 177.157 175.510 0.043 0.000 1.023 15 N CA 1.616 54.630 53.050 -0.059 0.000 0.857 15 N CB 0.086 38.538 38.487 -0.060 0.000 1.013 15 N HN 0.176 nan 8.380 nan 0.000 0.426 16 A N 0.723 123.591 122.820 0.080 0.000 1.930 16 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 16 A C 2.581 180.241 177.584 0.126 0.000 1.175 16 A CA 1.241 53.358 52.037 0.133 0.000 0.627 16 A CB -0.705 18.360 19.000 0.109 0.000 0.815 16 A HN 0.202 nan 8.150 nan 0.000 0.443 17 V N -0.346 119.629 119.914 0.102 0.000 2.358 17 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 17 V C 2.572 178.757 176.094 0.151 0.000 1.047 17 V CA 1.985 64.360 62.300 0.125 0.000 1.035 17 V CB -0.536 31.384 31.823 0.161 0.000 0.658 17 V HN 0.387 nan 8.190 nan 0.000 0.452 18 V N -0.489 119.492 119.914 0.112 0.000 2.379 18 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 18 V C 2.321 178.550 176.094 0.225 0.000 1.044 18 V CA 2.291 64.678 62.300 0.145 0.000 1.036 18 V CB -0.952 30.825 31.823 -0.077 0.000 0.664 18 V HN 0.687 nan 8.190 nan 0.000 0.453 19 H N 0.040 119.150 119.070 0.066 0.000 2.387 19 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 19 H C 2.461 177.832 175.328 0.072 0.000 1.090 19 H CA 1.802 57.888 56.048 0.063 0.000 1.332 19 H CB 0.357 30.156 29.762 0.061 0.000 1.386 19 H HN 0.594 nan 8.280 nan 0.000 0.516 20 E N 0.223 120.453 120.200 0.049 0.000 2.106 20 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 20 E C 2.319 178.950 176.600 0.051 0.000 0.984 20 E CA 0.780 57.163 56.400 -0.027 0.000 0.806 20 E CB -0.081 29.629 29.700 0.016 0.000 0.750 20 E HN 0.520 nan 8.360 nan 0.000 0.458 21 A N 1.029 123.944 122.820 0.158 0.000 1.933 21 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 21 A C 2.105 179.900 177.584 0.351 0.000 1.175 21 A CA 1.156 53.348 52.037 0.259 0.000 0.628 21 A CB -0.561 18.642 19.000 0.338 0.000 0.814 21 A HN 0.386 nan 8.150 nan 0.000 0.444 22 L N 0.489 121.871 121.223 0.266 0.000 2.027 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 22 L C 2.759 179.619 176.870 -0.017 0.000 1.074 22 L CA 2.955 57.788 54.840 -0.011 0.000 0.745 22 L CB -1.096 40.890 42.059 -0.121 0.000 0.898 22 L HN 0.570 nan 8.230 nan 0.000 0.433 23 T N -5.097 109.429 114.554 -0.046 0.000 2.777 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 23 T C 1.807 176.490 174.700 -0.028 0.000 1.040 23 T CA 1.610 63.655 62.100 -0.092 0.000 1.141 23 T CB -1.165 67.569 68.868 -0.223 0.000 0.868 23 T HN 0.304 nan 8.240 nan 0.000 0.444 24 T N 1.715 116.275 114.554 0.010 0.000 2.737 24 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 24 T C 2.032 176.775 174.700 0.072 0.000 1.040 24 T CA 1.419 63.541 62.100 0.037 0.000 1.142 24 T CB -0.496 68.406 68.868 0.058 0.000 0.861 24 T HN 0.299 nan 8.240 nan 0.000 0.456 25 V N 0.817 120.810 119.914 0.131 0.000 2.374 25 V HA 0.121 4.241 4.120 -0.000 0.000 0.241 25 V C 2.762 178.948 176.094 0.153 0.000 1.034 25 V CA 1.311 63.717 62.300 0.177 0.000 1.037 25 V CB -0.942 31.076 31.823 0.326 0.000 0.682 25 V HN 0.464 nan 8.190 nan 0.000 0.463 26 A N -0.329 122.563 122.820 0.119 0.000 1.970 26 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 26 A C 2.106 179.720 177.584 0.051 0.000 1.170 26 A CA 1.353 53.459 52.037 0.114 0.000 0.645 26 A CB -0.348 18.572 19.000 -0.133 0.000 0.816 26 A HN 0.598 nan 8.150 nan 0.000 0.447 27 E N -0.291 119.902 120.200 -0.011 0.000 2.072 27 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 27 E C -0.715 175.851 176.600 -0.057 0.000 0.985 27 E CA 1.197 57.567 56.400 -0.051 0.000 0.801 27 E CB -0.868 28.794 29.700 -0.064 0.000 0.750 27 E HN 0.454 nan 8.360 nan 0.000 0.452 28 P HA -0.106 nan 4.420 nan 0.000 0.225 28 P C 0.872 178.139 177.300 -0.054 0.000 1.148 28 P CA 1.008 64.089 63.100 -0.032 0.000 0.779 28 P CB 0.061 31.759 31.700 -0.004 0.000 0.780 29 L N -2.473 118.704 121.223 -0.076 0.000 2.592 29 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 29 L C 1.375 178.015 176.870 -0.383 0.000 1.127 29 L CA 0.574 55.320 54.840 -0.156 0.000 0.884 29 L CB -0.717 41.315 42.059 -0.046 0.000 1.065 29 L HN 0.102 nan 8.230 nan 0.000 0.457 30 G N -0.687 107.932 108.800 -0.301 0.000 2.132 30 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 30 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 30 G C 0.117 174.815 174.900 -0.336 0.000 0.989 30 G CA -0.364 44.566 45.100 -0.284 0.000 0.676 30 G HN 0.366 nan 8.290 nan 0.000 0.522 31 H N 0.137 119.156 119.070 -0.086 0.000 2.488 31 H HA 0.547 5.103 4.556 -0.000 0.000 0.347 31 H C 0.375 175.607 175.328 -0.159 0.000 1.174 31 H CA -0.142 55.829 56.048 -0.129 0.000 1.307 31 H CB 1.037 30.669 29.762 -0.218 0.000 1.517 31 H HN 0.235 nan 8.280 nan 0.000 0.554 32 K N 1.082 121.469 120.400 -0.022 0.000 2.185 32 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 32 K C -0.848 175.537 176.600 -0.359 0.000 0.987 32 K CA -0.641 55.504 56.287 -0.237 0.000 0.865 32 K CB 1.845 34.199 32.500 -0.243 0.000 1.090 32 K HN 0.158 nan 8.250 nan 0.000 0.450 33 V N 4.256 123.893 119.914 -0.461 0.000 2.417 33 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 33 V C -0.964 174.853 176.094 -0.463 0.000 1.024 33 V CA -0.794 61.315 62.300 -0.319 0.000 0.861 33 V CB 0.671 32.438 31.823 -0.093 0.000 0.985 33 V HN 0.574 nan 8.190 nan 0.000 0.436 34 F N 3.171 123.179 119.950 0.097 0.000 2.403 34 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 34 F C 0.470 176.298 175.800 0.047 0.000 1.119 34 F CA -0.551 57.492 58.000 0.071 0.000 1.007 34 F CB 1.328 40.424 39.000 0.159 0.000 1.194 34 F HN 0.417 nan 8.300 nan 0.000 0.443 35 N N 3.080 121.795 118.700 0.026 0.000 2.415 35 N HA 0.073 4.813 4.740 -0.000 0.000 0.246 35 N C -0.133 175.403 175.510 0.043 0.000 1.078 35 N CA -0.051 52.931 53.050 -0.114 0.000 0.942 35 N CB 0.263 38.425 38.487 -0.542 0.000 1.140 35 N HN 0.486 nan 8.380 nan 0.000 0.501 36 Y N 2.409 122.718 120.300 0.014 0.000 2.490 36 Y HA 0.256 4.806 4.550 -0.000 0.000 0.281 36 Y C 1.685 177.451 175.900 -0.223 0.000 1.174 36 Y CA 0.732 58.849 58.100 0.028 0.000 1.295 36 Y CB -0.153 38.345 38.460 0.063 0.000 1.062 36 Y HN 0.747 nan 8.280 nan 0.000 0.522 40 T N -2.086 112.548 114.554 0.134 0.000 2.841 40 T HA 0.749 5.099 4.350 -0.000 0.000 0.296 40 T C 0.737 175.465 174.700 0.047 0.000 1.166 40 T CA -0.250 61.898 62.100 0.081 0.000 1.007 40 T CB 1.886 70.805 68.868 0.085 0.000 1.253 40 T HN 0.246 nan 8.240 nan 0.000 0.511 41 A N -0.228 122.613 122.820 0.035 0.000 2.209 41 A HA 0.171 4.491 4.320 -0.000 0.000 0.212 41 A C 1.607 179.208 177.584 0.028 0.000 1.158 41 A CA 0.923 52.975 52.037 0.024 0.000 0.742 41 A CB -0.831 18.183 19.000 0.022 0.000 0.790 41 A HN 0.814 nan 8.150 nan 0.000 0.472 42 E N 0.735 120.958 120.200 0.039 0.000 2.474 42 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 42 E C -0.560 176.066 176.600 0.043 0.000 1.041 42 E CA -0.131 56.291 56.400 0.037 0.000 0.874 42 E CB -0.036 29.686 29.700 0.037 0.000 0.914 42 E HN 0.443 nan 8.360 nan 0.000 0.498 43 D N 0.617 121.051 120.400 0.056 0.000 2.533 43 D HA -0.079 4.561 4.640 -0.000 0.000 0.236 43 D C 1.069 177.396 176.300 0.045 0.000 1.137 43 D CA 0.179 54.221 54.000 0.070 0.000 0.867 43 D CB 0.954 41.806 40.800 0.086 0.000 1.170 43 D HN -0.217 nan 8.370 nan 0.000 0.474 44 K N 1.299 121.726 120.400 0.044 0.000 2.097 44 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 44 K C 1.057 177.670 176.600 0.021 0.000 1.049 44 K CA 1.094 57.398 56.287 0.028 0.000 0.933 44 K CB -0.122 32.394 32.500 0.026 0.000 0.717 44 K HN 0.589 nan 8.250 nan 0.000 0.442 45 A N 1.453 124.292 122.820 0.031 0.000 2.666 45 A HA 0.440 4.760 4.320 -0.000 0.000 0.312 45 A C 0.149 177.734 177.584 0.002 0.000 1.471 45 A CA -0.155 51.891 52.037 0.015 0.000 1.134 45 A CB 0.050 19.068 19.000 0.029 0.000 1.129 45 A HN 0.206 nan 8.150 nan 0.000 0.539 46 S N 2.204 117.898 115.700 -0.010 0.000 2.585 46 S HA 0.720 5.190 4.470 -0.000 0.000 0.277 46 S C -0.294 174.286 174.600 -0.033 0.000 1.241 46 S CA -0.420 57.769 58.200 -0.018 0.000 1.041 46 S CB 0.246 63.438 63.200 -0.014 0.000 0.987 46 S HN 0.565 nan 8.310 nan 0.000 0.512 47 L N 3.188 124.391 121.223 -0.034 0.000 2.354 47 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 47 L C 0.439 177.288 176.870 -0.035 0.000 1.005 47 L CA -0.861 53.953 54.840 -0.043 0.000 0.819 47 L CB 2.359 44.394 42.059 -0.040 0.000 1.311 47 L HN 0.745 nan 8.230 nan 0.000 0.423 48 T N -2.951 111.565 114.554 -0.063 0.000 2.948 48 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 48 T C 0.952 175.617 174.700 -0.057 0.000 1.019 48 T CA -0.488 61.562 62.100 -0.083 0.000 1.013 48 T CB 0.942 69.696 68.868 -0.189 0.000 1.117 48 T HN 0.571 nan 8.240 nan 0.000 0.533 49 Y N 0.801 121.086 120.300 -0.024 0.000 2.333 49 Y HA 0.204 4.754 4.550 -0.000 0.000 0.290 49 Y C 0.713 176.593 175.900 -0.033 0.000 1.144 49 Y CA -0.068 58.018 58.100 -0.024 0.000 1.228 49 Y CB -1.355 37.092 38.460 -0.023 0.000 0.985 49 Y HN 0.337 nan 8.280 nan 0.000 0.542 53 G N 1.104 109.896 108.800 -0.013 0.000 2.403 53 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 53 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 53 G C 1.439 176.305 174.900 -0.057 0.000 1.154 53 G CA 1.037 46.121 45.100 -0.027 0.000 0.784 53 G HN 0.187 nan 8.290 nan 0.000 0.538 54 L N 0.290 121.473 121.223 -0.067 0.000 2.027 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 54 L C 2.469 179.283 176.870 -0.093 0.000 1.074 54 L CA 1.438 56.230 54.840 -0.081 0.000 0.745 54 L CB -0.707 41.298 42.059 -0.090 0.000 0.898 54 L HN 0.166 nan 8.230 nan 0.000 0.433 55 L N 0.151 121.314 121.223 -0.100 0.000 2.046 55 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 55 L C 2.531 179.331 176.870 -0.117 0.000 1.077 55 L CA 2.051 56.820 54.840 -0.119 0.000 0.747 55 L CB -1.242 40.749 42.059 -0.113 0.000 0.896 55 L HN 0.314 nan 8.230 nan 0.000 0.432 56 A N -0.493 122.270 122.820 -0.094 0.000 1.883 56 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 56 A C 2.367 179.904 177.584 -0.079 0.000 1.186 56 A CA 1.795 53.779 52.037 -0.087 0.000 0.624 56 A CB -1.632 17.326 19.000 -0.070 0.000 0.822 56 A HN 0.529 nan 8.150 nan 0.000 0.444 57 G N -0.149 108.606 108.800 -0.077 0.000 2.418 57 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 57 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 57 G C 1.535 176.411 174.900 -0.041 0.000 1.158 57 G CA 1.117 46.176 45.100 -0.068 0.000 0.771 57 G HN 0.486 nan 8.290 nan 0.000 0.545 58 I N 0.417 120.958 120.570 -0.048 0.000 2.127 58 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 58 I C 2.740 178.897 176.117 0.066 0.000 1.075 58 I CA 0.888 62.181 61.300 -0.012 0.000 1.334 58 I CB -0.214 37.728 38.000 -0.096 0.000 1.040 58 I HN 0.133 nan 8.210 nan 0.000 0.405 59 L N -0.122 121.106 121.223 0.007 0.000 2.056 59 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 59 L C 2.488 179.375 176.870 0.027 0.000 1.078 59 L CA 1.291 56.147 54.840 0.027 0.000 0.749 59 L CB -0.526 41.455 42.059 -0.129 0.000 0.901 59 L HN 0.270 nan 8.230 nan 0.000 0.433 60 L N -0.583 120.641 121.223 0.000 0.000 2.044 60 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 60 L C 2.354 179.238 176.870 0.022 0.000 1.075 60 L CA 0.929 55.774 54.840 0.009 0.000 0.747 60 L CB -0.552 41.499 42.059 -0.013 0.000 0.903 60 L HN 0.304 nan 8.230 nan 0.000 0.435 61 N N -0.265 118.446 118.700 0.019 0.000 2.309 61 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 61 N C 1.976 177.512 175.510 0.043 0.000 1.018 61 N CA 1.650 54.715 53.050 0.025 0.000 0.876 61 N CB 0.009 38.502 38.487 0.011 0.000 0.972 61 N HN 0.372 nan 8.380 nan 0.000 0.434 62 S N -1.061 114.681 115.700 0.069 0.000 2.501 62 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 62 S C 1.506 176.101 174.600 -0.008 0.000 0.997 62 S CA 0.755 58.995 58.200 0.067 0.000 0.919 62 S CB 0.403 63.710 63.200 0.179 0.000 0.778 62 S HN 0.359 nan 8.310 nan 0.000 0.523 63 G N 0.851 109.651 108.800 -0.001 0.000 2.176 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 63 G C 0.982 175.845 174.900 -0.062 0.000 0.979 63 G CA 0.157 45.246 45.100 -0.019 0.000 0.641 63 G HN 1.221 nan 8.290 nan 0.000 0.530 64 A N -0.643 122.112 122.820 -0.107 0.000 2.070 64 A HA 0.593 4.913 4.320 -0.000 0.000 0.220 64 A C 1.501 179.021 177.584 -0.107 0.000 1.159 64 A CA 2.213 54.135 52.037 -0.192 0.000 0.656 64 A CB -0.141 18.716 19.000 -0.238 0.000 0.800 64 A HN 2.282 nan 8.150 nan 0.000 0.453 65 A N -1.351 121.461 122.820 -0.013 0.000 2.515 65 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 65 A C -0.385 177.252 177.584 0.087 0.000 1.059 65 A CA -0.341 51.737 52.037 0.069 0.000 0.698 65 A CB 0.869 19.911 19.000 0.070 0.000 1.289 65 A HN 0.057 nan 8.150 nan 0.000 0.404 66 D N -0.163 120.320 120.400 0.138 0.000 2.366 66 D HA 0.213 4.853 4.640 -0.000 0.000 0.205 66 D C -0.838 175.611 176.300 0.248 0.000 1.022 66 D CA 1.318 55.413 54.000 0.159 0.000 0.868 66 D CB 0.541 41.433 40.800 0.154 0.000 0.953 66 D HN 0.358 nan 8.370 nan 0.000 0.514 67 F N 0.596 120.589 119.950 0.071 0.000 2.628 67 F HA 0.300 4.827 4.527 -0.000 0.000 0.309 67 F C -1.429 174.431 175.800 0.101 0.000 1.108 67 F CA -0.859 57.208 58.000 0.111 0.000 0.971 67 F CB 1.770 40.849 39.000 0.133 0.000 1.279 67 F HN -0.434 nan 8.300 nan 0.000 0.441 68 V N 5.436 125.313 119.914 -0.061 0.000 2.495 68 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 68 V C -0.926 175.254 176.094 0.144 0.000 1.031 68 V CA -0.822 61.508 62.300 0.051 0.000 0.871 68 V CB 1.788 33.587 31.823 -0.040 0.000 0.988 68 V HN 0.532 nan 8.190 nan 0.000 0.432 69 V N 4.345 124.412 119.914 0.254 0.000 2.384 69 V HA 0.686 4.806 4.120 -0.000 0.000 0.287 69 V C 0.172 176.402 176.094 0.227 0.000 1.020 69 V CA 0.080 62.565 62.300 0.308 0.000 0.850 69 V CB 1.469 33.502 31.823 0.352 0.000 0.987 69 V HN 1.025 nan 8.190 nan 0.000 0.436 70 T N 2.714 117.400 114.554 0.221 0.000 2.618 70 T HA 0.930 5.280 4.350 -0.000 0.000 0.293 70 T C -0.316 174.541 174.700 0.262 0.000 1.093 70 T CA 0.207 62.432 62.100 0.210 0.000 1.061 70 T CB 1.874 70.804 68.868 0.104 0.000 1.498 70 T HN 1.343 nan 8.240 nan 0.000 0.494 74 T N -1.465 113.013 114.554 -0.126 0.000 2.969 74 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 74 T C 1.391 175.984 174.700 -0.178 0.000 1.021 74 T CA 1.357 63.377 62.100 -0.133 0.000 1.003 74 T CB 1.206 70.004 68.868 -0.116 0.000 1.040 74 T HN 2.061 nan 8.240 nan 0.000 0.492 81 A N 0.609 123.468 122.820 0.066 0.000 1.898 81 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 81 A C 2.265 179.846 177.584 -0.005 0.000 1.181 81 A CA 1.983 54.052 52.037 0.052 0.000 0.620 81 A CB -0.454 18.613 19.000 0.112 0.000 0.819 81 A HN 0.401 nan 8.150 nan 0.000 0.442 82 A N 0.112 122.923 122.820 -0.015 0.000 1.930 82 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 82 A C 1.838 179.371 177.584 -0.085 0.000 1.175 82 A CA 1.519 53.525 52.037 -0.052 0.000 0.627 82 A CB -0.530 18.439 19.000 -0.050 0.000 0.815 82 A HN 0.521 nan 8.150 nan 0.000 0.443 83 N N 0.265 118.924 118.700 -0.069 0.000 2.512 83 N HA 0.087 4.827 4.740 -0.000 0.000 0.183 83 N C 0.860 176.310 175.510 -0.100 0.000 1.073 83 N CA 0.768 53.761 53.050 -0.095 0.000 0.911 83 N CB -0.315 38.144 38.487 -0.046 0.000 0.964 83 N HN 0.531 nan 8.380 nan 0.000 0.447 87 G N -0.234 108.441 108.800 -0.208 0.000 2.196 87 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.268 87 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.268 87 G C -0.107 174.636 174.900 -0.261 0.000 0.975 87 G CA 0.414 45.428 45.100 -0.143 0.000 0.648 87 G HN 0.695 nan 8.290 nan 0.000 0.538 88 V N 0.446 120.068 119.914 -0.487 0.000 2.398 88 V HA 0.711 4.831 4.120 -0.000 0.000 0.286 88 V C -0.435 175.245 176.094 -0.688 0.000 1.026 88 V CA -0.615 61.451 62.300 -0.389 0.000 0.868 88 V CB 1.328 33.014 31.823 -0.228 0.000 0.982 88 V HN 0.204 nan 8.190 nan 0.000 0.443 89 F N 3.619 123.572 119.950 0.005 0.000 2.552 89 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 89 F C 0.099 175.964 175.800 0.109 0.000 1.112 89 F CA -0.389 57.643 58.000 0.054 0.000 1.129 89 F CB 1.314 40.346 39.000 0.053 0.000 1.360 89 F HN 0.462 nan 8.300 nan 0.000 0.473 90 C N 3.093 122.483 119.300 0.150 0.000 2.264 90 C HA 0.835 5.295 4.460 -0.000 0.000 0.324 90 C C 0.818 175.795 174.990 -0.021 0.000 1.267 90 C CA -0.297 58.748 59.018 0.045 0.000 1.618 90 C CB -0.719 26.995 27.740 -0.042 0.000 2.278 90 C HN 0.952 nan 8.230 nan 0.000 0.499 91 G N 4.804 113.430 108.800 -0.289 0.000 2.448 91 G HA2 0.507 4.467 3.960 -0.000 0.000 0.285 91 G HA3 0.507 4.467 3.960 -0.000 0.000 0.285 91 G C -0.961 173.708 174.900 -0.385 0.000 1.176 91 G CA -0.458 44.322 45.100 -0.532 0.000 0.852 91 G HN 0.835 nan 8.290 nan 0.000 0.530 92 L N 2.761 123.835 121.223 -0.249 0.000 2.262 92 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 92 L C -0.438 176.319 176.870 -0.187 0.000 1.035 92 L CA -0.409 54.319 54.840 -0.186 0.000 0.820 92 L CB 1.367 43.351 42.059 -0.125 0.000 1.204 92 L HN 0.200 nan 8.230 nan 0.000 0.424 93 V N 6.742 126.545 119.914 -0.185 0.000 2.459 93 V HA 0.395 4.514 4.120 -0.000 0.000 0.295 93 V C 0.573 176.615 176.094 -0.087 0.000 1.029 93 V CA -0.476 61.743 62.300 -0.134 0.000 0.874 93 V CB 1.677 33.413 31.823 -0.143 0.000 0.985 93 V HN 0.712 nan 8.190 nan 0.000 0.438 94 I N 2.244 122.779 120.570 -0.059 0.000 3.345 94 I HA 0.213 4.383 4.170 -0.000 0.000 0.258 94 I C 0.644 176.742 176.117 -0.032 0.000 1.134 94 I CA 0.721 61.995 61.300 -0.044 0.000 1.457 94 I CB -0.082 37.897 38.000 -0.036 0.000 1.425 94 I HN 0.829 nan 8.210 nan 0.000 0.461 95 D N 0.477 120.861 120.400 -0.026 0.000 2.414 95 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 95 D C -2.403 173.887 176.300 -0.017 0.000 1.008 95 D CA -1.940 52.045 54.000 -0.025 0.000 1.001 95 D CB 1.075 41.862 40.800 -0.021 0.000 1.277 95 D HN -0.200 nan 8.370 nan 0.000 0.538 96 P HA -0.068 nan 4.420 nan 0.000 0.218 96 P C 1.014 178.332 177.300 0.030 0.000 1.149 96 P CA 1.434 64.530 63.100 -0.007 0.000 0.817 96 P CB 0.133 31.816 31.700 -0.027 0.000 0.785 97 T N -0.790 113.770 114.554 0.011 0.000 2.777 97 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 97 T C 1.284 176.036 174.700 0.085 0.000 1.040 97 T CA 1.376 63.495 62.100 0.032 0.000 1.141 97 T CB -0.908 67.948 68.868 -0.021 0.000 0.868 97 T HN 0.135 nan 8.240 nan 0.000 0.444 98 D N 1.470 121.900 120.400 0.049 0.000 2.149 98 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 98 D C 2.314 178.674 176.300 0.101 0.000 0.990 98 D CA 1.218 55.252 54.000 0.055 0.000 0.839 98 D CB -0.357 40.451 40.800 0.014 0.000 0.948 98 D HN 0.413 nan 8.370 nan 0.000 0.460 99 A N 0.453 123.329 122.820 0.094 0.000 1.898 99 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 99 A C 2.089 179.772 177.584 0.165 0.000 1.181 99 A CA 0.900 53.010 52.037 0.122 0.000 0.620 99 A CB -0.927 18.107 19.000 0.055 0.000 0.819 99 A HN 0.239 nan 8.150 nan 0.000 0.442 100 F N 0.884 120.839 119.950 0.009 0.000 2.069 100 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 100 F C 1.888 177.690 175.800 0.003 0.000 1.113 100 F CA 1.889 59.882 58.000 -0.013 0.000 1.214 100 F CB -0.426 38.538 39.000 -0.061 0.000 0.978 100 F HN 0.133 nan 8.300 nan 0.000 0.474 101 L N -0.876 120.311 121.223 -0.059 0.000 2.079 101 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 101 L C 2.456 179.284 176.870 -0.068 0.000 1.081 101 L CA 1.400 56.154 54.840 -0.143 0.000 0.752 101 L CB -0.963 41.103 42.059 0.011 0.000 0.896 101 L HN 0.268 nan 8.230 nan 0.000 0.433 102 F N 1.078 120.972 119.950 -0.092 0.000 2.134 102 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 102 F C 2.208 177.970 175.800 -0.062 0.000 1.097 102 F CA 1.576 59.551 58.000 -0.043 0.000 1.264 102 F CB -0.626 38.383 39.000 0.014 0.000 1.001 102 F HN -0.040 nan 8.300 nan 0.000 0.479 103 G N -0.676 108.021 108.800 -0.171 0.000 2.421 103 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 103 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 103 G C 1.445 176.165 174.900 -0.299 0.000 1.143 103 G CA 0.511 45.452 45.100 -0.266 0.000 0.784 103 G HN 0.343 nan 8.290 nan 0.000 0.541 104 Q N -0.158 119.424 119.800 -0.364 0.000 2.204 104 Q HA 0.212 4.552 4.340 -0.000 0.000 0.198 104 Q C 2.626 178.500 176.000 -0.209 0.000 0.946 104 Q CA 0.522 56.127 55.803 -0.329 0.000 0.859 104 Q CB 0.079 28.493 28.738 -0.539 0.000 0.946 104 Q HN 0.552 nan 8.270 nan 0.000 0.474 105 I N 0.254 120.711 120.570 -0.188 0.000 2.556 105 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 105 I C 0.924 176.951 176.117 -0.150 0.000 1.105 105 I CA 0.895 62.127 61.300 -0.113 0.000 1.436 105 I CB 0.046 38.020 38.000 -0.042 0.000 1.139 105 I HN 0.145 nan 8.210 nan 0.000 0.438 106 N N -0.548 118.012 118.700 -0.233 0.000 2.348 106 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 106 N C -0.047 175.214 175.510 -0.416 0.000 1.094 106 N CA 0.031 52.910 53.050 -0.286 0.000 0.885 106 N CB 0.251 38.602 38.487 -0.226 0.000 1.065 106 N HN 0.018 nan 8.380 nan 0.000 0.472 107 D N 0.821 120.919 120.400 -0.503 0.000 2.720 107 D HA -0.136 4.504 4.640 -0.000 0.000 0.229 107 D C 0.283 176.372 176.300 -0.353 0.000 1.198 107 D CA 0.827 54.589 54.000 -0.396 0.000 0.639 107 D CB -1.156 39.514 40.800 -0.216 0.000 1.003 107 D HN 0.393 nan 8.370 nan 0.000 0.411 108 G N 0.614 109.048 108.800 -0.610 0.000 2.588 108 G HA2 0.329 4.289 3.960 -0.000 0.000 0.281 108 G HA3 0.329 4.289 3.960 -0.000 0.000 0.281 108 G C 0.953 175.934 174.900 0.136 0.000 1.236 108 G CA -0.053 44.987 45.100 -0.100 0.000 0.969 108 G HN 0.381 nan 8.290 nan 0.000 0.504 109 N N -1.481 117.288 118.700 0.114 0.000 2.200 109 N HA 0.467 5.207 4.740 -0.000 0.000 0.224 109 N C -0.159 174.885 175.510 -0.776 0.000 1.179 109 N CA 0.194 53.135 53.050 -0.182 0.000 0.877 109 N CB 0.984 39.490 38.487 0.032 0.000 1.072 109 N HN 0.693 nan 8.380 nan 0.000 0.519 110 A N 0.309 122.750 122.820 -0.632 0.000 2.604 110 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 110 A C -1.445 175.986 177.584 -0.254 0.000 1.067 110 A CA -0.989 50.702 52.037 -0.576 0.000 0.683 110 A CB 0.921 19.778 19.000 -0.239 0.000 1.281 110 A HN 0.353 nan 8.150 nan 0.000 0.407 111 I N -1.353 119.146 120.570 -0.119 0.000 2.730 111 I HA 0.899 5.069 4.170 -0.000 0.000 0.298 111 I C -0.323 175.788 176.117 -0.009 0.000 1.089 111 I CA -0.573 60.686 61.300 -0.069 0.000 1.041 111 I CB 2.137 40.185 38.000 0.080 0.000 1.235 111 I HN 0.582 nan 8.210 nan 0.000 0.423 115 Y N -0.532 119.662 120.300 -0.177 0.000 2.467 115 Y HA 0.275 4.825 4.550 -0.000 0.000 0.250 115 Y C 1.869 177.463 175.900 -0.511 0.000 1.155 115 Y CA 0.288 58.046 58.100 -0.570 0.000 1.249 115 Y CB 0.696 38.848 38.460 -0.514 0.000 1.146 115 Y HN 0.235 nan 8.280 nan 0.000 0.524 116 S N -1.018 114.649 115.700 -0.054 0.000 3.249 116 S HA 0.074 4.544 4.470 -0.000 0.000 0.237 116 S C 0.482 175.144 174.600 0.104 0.000 1.007 116 S CA -0.499 57.725 58.200 0.040 0.000 0.811 116 S CB 0.238 63.445 63.200 0.012 0.000 0.832 116 S HN 0.115 nan 8.310 nan 0.000 0.573 117 K N 1.812 122.238 120.400 0.045 0.000 2.430 117 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 117 K C 0.832 177.481 176.600 0.081 0.000 1.063 117 K CA 1.000 57.312 56.287 0.041 0.000 1.071 117 K CB -0.324 32.174 32.500 -0.004 0.000 0.899 117 K HN 0.489 nan 8.250 nan 0.000 0.473 118 G N 3.928 112.777 108.800 0.082 0.000 2.159 118 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 118 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 118 G C -0.178 174.801 174.900 0.133 0.000 0.977 118 G CA 0.099 45.245 45.100 0.078 0.000 0.652 118 G HN 0.626 nan 8.290 nan 0.000 0.531 119 F N 2.293 122.259 119.950 0.027 0.000 2.359 119 F HA 0.580 5.107 4.527 -0.000 0.000 0.355 119 F C 1.046 176.886 175.800 0.067 0.000 1.132 119 F CA 0.410 58.447 58.000 0.062 0.000 1.246 119 F CB 0.184 39.241 39.000 0.095 0.000 1.569 119 F HN 0.220 nan 8.300 nan 0.000 0.561 120 G N 2.249 111.022 108.800 -0.046 0.000 3.356 120 G HA2 0.101 4.061 3.960 -0.000 0.000 0.178 120 G HA3 0.101 4.061 3.960 -0.000 0.000 0.178 120 G C -1.106 173.814 174.900 0.034 0.000 1.175 120 G CA -0.561 44.539 45.100 0.000 0.000 0.840 120 G HN 0.221 nan 8.290 nan 0.000 0.658 121 W N 0.878 122.115 121.300 -0.104 0.000 2.343 121 W HA 0.373 5.033 4.660 -0.000 0.000 0.337 121 W C 1.245 177.678 176.519 -0.143 0.000 1.320 121 W CA 0.644 57.926 57.345 -0.104 0.000 1.290 121 W CB -0.500 28.923 29.460 -0.062 0.000 1.206 121 W HN 1.207 nan 8.180 nan 0.000 0.565 122 A N 1.985 124.842 122.820 0.061 0.000 2.945 122 A HA -0.235 4.085 4.320 -0.000 0.000 0.263 122 A C 1.780 179.288 177.584 -0.127 0.000 1.293 122 A CA 1.760 53.772 52.037 -0.042 0.000 0.944 122 A CB -1.905 17.093 19.000 -0.004 0.000 1.093 122 A HN 1.274 nan 8.150 nan 0.000 0.786 123 A N 0.187 122.843 122.820 -0.273 0.000 2.024 123 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 123 A C 1.863 179.230 177.584 -0.361 0.000 1.164 123 A CA 1.958 53.698 52.037 -0.495 0.000 0.643 123 A CB -0.405 17.836 19.000 -1.266 0.000 0.806 123 A HN 1.202 nan 8.150 nan 0.000 0.451 124 E N 0.519 120.567 120.200 -0.252 0.000 2.274 124 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 124 E C 1.716 178.301 176.600 -0.024 0.000 0.996 124 E CA 0.906 57.282 56.400 -0.039 0.000 0.840 124 E CB -0.516 29.200 29.700 0.025 0.000 0.772 124 E HN 0.643 nan 8.360 nan 0.000 0.491 125 L N 0.554 121.741 121.223 -0.060 0.000 2.202 125 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 125 L C 2.474 179.307 176.870 -0.061 0.000 1.083 125 L CA 1.022 55.836 54.840 -0.044 0.000 0.790 125 L CB -0.493 41.540 42.059 -0.043 0.000 0.942 125 L HN 0.152 nan 8.230 nan 0.000 0.452 126 N N 0.818 119.472 118.700 -0.077 0.000 2.166 126 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 126 N C 1.898 177.324 175.510 -0.139 0.000 1.019 126 N CA 1.240 54.239 53.050 -0.084 0.000 0.856 126 N CB -0.097 38.348 38.487 -0.070 0.000 0.993 126 N HN 0.182 nan 8.380 nan 0.000 0.426 127 L N 0.139 121.273 121.223 -0.149 0.000 2.012 127 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 127 L C 2.454 178.941 176.870 -0.639 0.000 1.073 127 L CA 1.460 56.076 54.840 -0.373 0.000 0.748 127 L CB -0.602 41.366 42.059 -0.153 0.000 0.891 127 L HN 0.388 nan 8.230 nan 0.000 0.431 128 Q N -0.367 119.293 119.800 -0.233 0.000 2.079 128 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 128 Q C 1.846 177.817 176.000 -0.048 0.000 0.974 128 Q CA 1.413 57.188 55.803 -0.046 0.000 0.840 128 Q CB -0.154 28.619 28.738 0.057 0.000 0.898 128 Q HN 0.497 nan 8.270 nan 0.000 0.430 129 D N 0.267 120.620 120.400 -0.079 0.000 2.123 129 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 129 D C 1.991 178.253 176.300 -0.064 0.000 0.992 129 D CA 0.913 54.884 54.000 -0.049 0.000 0.833 129 D CB -0.151 40.619 40.800 -0.051 0.000 0.954 129 D HN 0.040 nan 8.370 nan 0.000 0.455 130 V N 0.749 120.573 119.914 -0.150 0.000 2.343 130 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 130 V C 2.093 178.132 176.094 -0.092 0.000 1.051 130 V CA 1.318 63.533 62.300 -0.141 0.000 1.036 130 V CB -0.605 31.096 31.823 -0.203 0.000 0.654 130 V HN 0.155 nan 8.190 nan 0.000 0.451 131 Y N 0.635 120.913 120.300 -0.036 0.000 2.293 131 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 131 Y C 2.590 178.437 175.900 -0.088 0.000 1.137 131 Y CA 0.759 58.799 58.100 -0.100 0.000 1.202 131 Y CB -0.818 37.774 38.460 0.219 0.000 0.990 131 Y HN 0.194 nan 8.280 nan 0.000 0.537 132 R N 0.081 120.665 120.500 0.140 0.000 2.120 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 132 R C 2.025 178.362 176.300 0.062 0.000 1.123 132 R CA 1.033 57.202 56.100 0.114 0.000 0.975 132 R CB -0.055 30.297 30.300 0.086 0.000 0.866 132 R HN 0.181 nan 8.270 nan 0.000 0.446 133 K N 0.587 121.000 120.400 0.021 0.000 2.155 133 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 133 K C 2.047 178.635 176.600 -0.021 0.000 1.052 133 K CA 0.929 57.248 56.287 0.053 0.000 0.948 133 K CB -0.016 32.539 32.500 0.092 0.000 0.728 133 K HN 0.242 nan 8.250 nan 0.000 0.448 134 L N -0.756 120.331 121.223 -0.226 0.000 2.209 134 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 134 L C 1.220 177.844 176.870 -0.411 0.000 1.094 134 L CA 0.653 55.212 54.840 -0.468 0.000 0.790 134 L CB -0.058 41.371 42.059 -1.049 0.000 0.932 134 L HN -0.019 nan 8.230 nan 0.000 0.447 135 F N -1.673 118.262 119.950 -0.025 0.000 2.682 135 F HA 0.268 4.795 4.527 -0.000 0.000 0.308 135 F C 0.310 176.200 175.800 0.149 0.000 1.093 135 F CA -0.948 57.031 58.000 -0.035 0.000 1.244 135 F CB 0.053 38.999 39.000 -0.091 0.000 1.052 135 F HN -0.135 nan 8.300 nan 0.000 0.573 136 D N 0.074 120.611 120.400 0.227 0.000 2.502 136 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 136 D C 0.279 176.655 176.300 0.128 0.000 1.092 136 D CA 0.593 54.698 54.000 0.175 0.000 0.839 136 D CB 1.500 42.384 40.800 0.139 0.000 1.264 136 D HN 0.329 nan 8.370 nan 0.000 0.511 137 G N 2.834 111.703 108.800 0.115 0.000 2.710 137 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.668 137 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.668 137 G C -0.575 174.373 174.900 0.080 0.000 1.320 137 G CA -0.800 44.355 45.100 0.092 0.000 0.860 137 G HN 0.526 nan 8.290 nan 0.000 0.538 138 E N 0.219 120.457 120.200 0.064 0.000 2.366 138 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 138 E C 0.727 177.337 176.600 0.018 0.000 1.051 138 E CA -0.022 56.404 56.400 0.042 0.000 0.884 138 E CB 0.809 30.530 29.700 0.036 0.000 1.006 138 E HN 0.515 nan 8.360 nan 0.000 0.417 139 R N -0.158 120.339 120.500 -0.004 0.000 2.873 139 R HA 0.477 4.817 4.340 -0.000 0.000 0.264 139 R C 0.458 176.718 176.300 -0.066 0.000 1.026 139 R CA -0.362 55.707 56.100 -0.052 0.000 1.002 139 R CB 1.504 31.776 30.300 -0.047 0.000 1.174 139 R HN 0.781 nan 8.270 nan 0.000 0.488 140 G N 0.690 109.423 108.800 -0.112 0.000 2.179 140 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 140 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 140 G C 0.441 175.297 174.900 -0.074 0.000 1.010 140 G CA 0.277 45.313 45.100 -0.106 0.000 0.736 140 G HN 0.480 nan 8.290 nan 0.000 0.513 141 L N 0.132 121.317 121.223 -0.063 0.000 2.558 141 L HA 0.401 4.741 4.340 -0.000 0.000 0.225 141 L C 1.672 178.533 176.870 -0.015 0.000 1.128 141 L CA 0.513 55.339 54.840 -0.024 0.000 0.868 141 L CB -0.535 41.528 42.059 0.006 0.000 1.006 141 L HN 1.103 nan 8.230 nan 0.000 0.454 142 G N 0.027 108.804 108.800 -0.037 0.000 2.716 142 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 142 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 142 G C -1.340 173.614 174.900 0.090 0.000 1.337 142 G CA -0.555 44.543 45.100 -0.003 0.000 0.829 142 G HN 0.109 nan 8.290 nan 0.000 0.599 143 Y N 1.812 122.094 120.300 -0.030 0.000 2.376 143 Y HA 0.552 5.102 4.550 -0.000 0.000 0.321 143 Y C -2.431 173.486 175.900 0.027 0.000 1.189 143 Y CA -1.561 56.558 58.100 0.031 0.000 1.069 143 Y CB 1.827 40.347 38.460 0.100 0.000 1.292 143 Y HN 0.676 nan 8.280 nan 0.000 0.430 144 P HA 0.220 nan 4.420 nan 0.000 0.270 144 P C 0.619 177.738 177.300 -0.301 0.000 1.223 144 P CA -0.183 62.483 63.100 -0.723 0.000 0.785 144 P CB 0.856 32.277 31.700 -0.466 0.000 0.923 145 R N 0.804 121.141 120.500 -0.271 0.000 2.127 145 R HA -0.117 4.222 4.340 -0.000 0.000 0.238 145 R C 1.887 178.138 176.300 -0.081 0.000 1.134 145 R CA 1.636 57.672 56.100 -0.106 0.000 0.975 145 R CB -1.425 28.837 30.300 -0.064 0.000 0.865 145 R HN 0.729 nan 8.270 nan 0.000 0.447 146 E N 0.933 121.073 120.200 -0.100 0.000 2.333 146 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 146 E C 1.319 177.888 176.600 -0.052 0.000 1.007 146 E CA 1.074 57.434 56.400 -0.066 0.000 0.845 146 E CB -0.269 29.392 29.700 -0.065 0.000 0.766 146 E HN 0.463 nan 8.360 nan 0.000 0.507 147 R N 0.149 120.614 120.500 -0.059 0.000 2.362 147 R HA 0.350 4.690 4.340 -0.000 0.000 0.227 147 R C 2.028 178.310 176.300 -0.030 0.000 0.905 147 R CA 0.460 56.537 56.100 -0.038 0.000 1.067 147 R CB 0.227 30.508 30.300 -0.031 0.000 1.078 147 R HN 0.150 nan 8.270 nan 0.000 0.516 148 A N 1.762 124.562 122.820 -0.032 0.000 1.903 148 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 148 A C 1.896 179.464 177.584 -0.026 0.000 1.191 148 A CA 1.518 53.539 52.037 -0.026 0.000 0.638 148 A CB -0.133 18.855 19.000 -0.020 0.000 0.823 148 A HN 0.116 nan 8.150 nan 0.000 0.451 149 E N -0.268 119.918 120.200 -0.024 0.000 2.112 149 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 149 E C 1.101 177.687 176.600 -0.024 0.000 0.979 149 E CA 0.090 56.476 56.400 -0.023 0.000 0.814 149 E CB -0.330 29.359 29.700 -0.019 0.000 0.762 149 E HN 0.689 nan 8.360 nan 0.000 0.460 153 K N 0.973 121.348 120.400 -0.042 0.000 2.026 153 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 153 K C 1.383 177.956 176.600 -0.044 0.000 1.048 153 K CA 1.756 58.021 56.287 -0.037 0.000 0.929 153 K CB -0.186 32.298 32.500 -0.027 0.000 0.713 153 K HN 0.139 nan 8.250 nan 0.000 0.439 154 N N 1.023 119.696 118.700 -0.044 0.000 2.205 154 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 154 N C 1.651 177.118 175.510 -0.073 0.000 1.015 154 N CA 1.103 54.125 53.050 -0.046 0.000 0.862 154 N CB -0.116 38.350 38.487 -0.036 0.000 0.986 154 N HN 0.207 nan 8.380 nan 0.000 0.429 155 R N -0.180 120.260 120.500 -0.100 0.000 2.096 155 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 155 R C 2.228 178.431 176.300 -0.163 0.000 1.127 155 R CA 1.275 57.277 56.100 -0.164 0.000 0.968 155 R CB -0.514 29.677 30.300 -0.182 0.000 0.861 155 R HN 0.235 nan 8.270 nan 0.000 0.440 156 G N 1.264 110.001 108.800 -0.105 0.000 2.403 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 156 G C 1.374 176.243 174.900 -0.051 0.000 1.154 156 G CA 0.210 45.264 45.100 -0.076 0.000 0.784 156 G HN 0.058 nan 8.290 nan 0.000 0.538 157 I N 0.669 121.213 120.570 -0.044 0.000 2.315 157 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 157 I C 2.548 178.658 176.117 -0.012 0.000 1.117 157 I CA 0.640 61.928 61.300 -0.021 0.000 1.404 157 I CB -0.973 37.017 38.000 -0.017 0.000 1.071 157 I HN 0.159 nan 8.210 nan 0.000 0.419 158 L N 1.221 122.422 121.223 -0.036 0.000 2.093 158 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 158 L C 2.638 179.529 176.870 0.035 0.000 1.085 158 L CA 1.656 56.488 54.840 -0.012 0.000 0.755 158 L CB -0.667 41.350 42.059 -0.070 0.000 0.904 158 L HN 0.076 nan 8.230 nan 0.000 0.435 159 R N -0.261 120.216 120.500 -0.037 0.000 2.081 159 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 159 R C 2.110 178.477 176.300 0.112 0.000 1.131 159 R CA 1.779 57.924 56.100 0.074 0.000 0.960 159 R CB -0.362 29.928 30.300 -0.017 0.000 0.856 159 R HN 0.555 nan 8.270 nan 0.000 0.436 160 E N 0.567 120.798 120.200 0.052 0.000 2.106 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 160 E C 1.945 178.576 176.600 0.051 0.000 0.984 160 E CA 0.808 57.235 56.400 0.044 0.000 0.806 160 E CB -0.093 29.620 29.700 0.022 0.000 0.750 160 E HN 0.098 nan 8.360 nan 0.000 0.458 161 L N 1.802 123.059 121.223 0.057 0.000 1.994 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 161 L C 2.225 179.136 176.870 0.069 0.000 1.071 161 L CA 1.930 56.803 54.840 0.055 0.000 0.745 161 L CB -0.325 41.768 42.059 0.057 0.000 0.892 161 L HN -0.118 nan 8.230 nan 0.000 0.431 162 K N -0.795 119.674 120.400 0.116 0.000 2.057 162 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 162 K C 1.745 178.381 176.600 0.060 0.000 1.049 162 K CA 1.682 58.032 56.287 0.105 0.000 0.931 162 K CB -0.167 32.446 32.500 0.188 0.000 0.714 162 K HN 0.372 nan 8.250 nan 0.000 0.440 163 D N 0.148 120.593 120.400 0.075 0.000 2.221 163 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 163 D C 1.561 177.876 176.300 0.026 0.000 0.982 163 D CA 1.260 55.288 54.000 0.046 0.000 0.857 163 D CB -0.014 40.815 40.800 0.050 0.000 0.934 163 D HN 0.384 nan 8.370 nan 0.000 0.475 164 A N 0.340 123.176 122.820 0.027 0.000 1.975 164 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 164 A C 2.314 179.903 177.584 0.009 0.000 1.170 164 A CA 1.465 53.512 52.037 0.017 0.000 0.656 164 A CB -0.110 18.901 19.000 0.018 0.000 0.821 164 A HN 0.284 nan 8.150 nan 0.000 0.449 165 S N -1.615 114.091 115.700 0.011 0.000 2.404 165 S HA 0.040 4.510 4.470 -0.000 0.000 0.223 165 S C 0.735 175.328 174.600 -0.011 0.000 1.040 165 S CA 0.275 58.476 58.200 0.001 0.000 0.957 165 S CB -0.703 62.499 63.200 0.004 0.000 0.826 165 S HN 0.417 nan 8.310 nan 0.000 0.491 166 C N 3.364 122.654 119.300 -0.016 0.000 2.369 166 C HA 0.586 5.046 4.460 -0.000 0.000 0.358 166 C C 0.855 175.828 174.990 -0.028 0.000 1.274 166 C CA -1.075 57.923 59.018 -0.032 0.000 1.935 166 C CB 0.010 27.717 27.740 -0.055 0.000 2.431 166 C HN 0.486 nan 8.230 nan 0.000 0.545 167 R N 2.319 122.799 120.500 -0.033 0.000 2.679 167 R HA 0.202 4.542 4.340 -0.000 0.000 0.269 167 R C 0.728 177.005 176.300 -0.037 0.000 1.076 167 R CA -0.160 55.921 56.100 -0.032 0.000 1.160 167 R CB 0.509 30.786 30.300 -0.038 0.000 1.054 167 R HN 0.812 nan 8.270 nan 0.000 0.507 171 T N -0.188 114.288 114.554 -0.129 0.000 2.746 171 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 171 T C 1.740 176.362 174.700 -0.131 0.000 1.039 171 T CA 2.074 64.098 62.100 -0.126 0.000 1.142 171 T CB -0.294 68.527 68.868 -0.079 0.000 0.866 171 T HN 0.176 nan 8.240 nan 0.000 0.444 172 V N 1.623 121.473 119.914 -0.107 0.000 2.332 172 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 172 V C 2.494 178.520 176.094 -0.113 0.000 1.055 172 V CA 1.499 63.744 62.300 -0.092 0.000 1.038 172 V CB -0.728 31.050 31.823 -0.075 0.000 0.651 172 V HN 0.452 nan 8.190 nan 0.000 0.450 173 L N -0.555 120.576 121.223 -0.153 0.000 2.131 173 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 173 L C 2.491 179.207 176.870 -0.257 0.000 1.092 173 L CA 1.623 56.361 54.840 -0.168 0.000 0.759 173 L CB -0.542 41.414 42.059 -0.171 0.000 0.903 173 L HN 0.318 nan 8.230 nan 0.000 0.435 174 K N -0.794 119.362 120.400 -0.407 0.000 2.366 174 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 174 K C 1.848 178.383 176.600 -0.108 0.000 1.044 174 K CA 1.520 57.599 56.287 -0.347 0.000 0.973 174 K CB 0.053 32.344 32.500 -0.349 0.000 0.767 174 K HN 0.436 nan 8.250 nan 0.000 0.475 175 T N -2.650 111.848 114.554 -0.095 0.000 2.990 175 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 175 T C 0.812 175.491 174.700 -0.035 0.000 1.041 175 T CA -0.406 61.663 62.100 -0.051 0.000 1.010 175 T CB 0.086 68.921 68.868 -0.054 0.000 1.003 175 T HN -0.091 nan 8.240 nan 0.000 0.499 176 V N 2.695 122.587 119.914 -0.038 0.000 3.237 176 V HA 0.170 4.290 4.120 -0.000 0.000 0.305 176 V C 0.271 176.354 176.094 -0.018 0.000 1.096 176 V CA -0.545 61.736 62.300 -0.032 0.000 1.130 176 V CB 0.898 32.697 31.823 -0.040 0.000 1.048 176 V HN 0.543 nan 8.190 nan 0.000 0.484 177 D N 3.557 123.941 120.400 -0.026 0.000 2.472 177 D HA -0.028 4.612 4.640 -0.000 0.000 0.248 177 D C 0.770 177.058 176.300 -0.020 0.000 1.174 177 D CA 0.044 54.030 54.000 -0.024 0.000 0.883 177 D CB 1.234 42.013 40.800 -0.036 0.000 1.149 177 D HN 0.588 nan 8.370 nan 0.000 0.488 178 Q N 2.928 122.724 119.800 -0.007 0.000 2.297 178 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 178 Q C 0.956 176.940 176.000 -0.027 0.000 0.962 178 Q CA 0.866 56.669 55.803 -0.000 0.000 0.879 178 Q CB 0.211 28.958 28.738 0.015 0.000 0.947 178 Q HN 0.624 nan 8.270 nan 0.000 0.462 179 D N 0.402 120.782 120.400 -0.033 0.000 2.194 179 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 179 D C 1.980 178.245 176.300 -0.058 0.000 0.964 179 D CA 0.343 54.317 54.000 -0.044 0.000 0.846 179 D CB 0.060 40.836 40.800 -0.039 0.000 0.962 179 D HN 0.137 nan 8.370 nan 0.000 0.490 180 L N 0.793 121.981 121.223 -0.059 0.000 2.056 180 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 180 L C 2.083 178.900 176.870 -0.088 0.000 1.078 180 L CA 1.142 55.937 54.840 -0.074 0.000 0.749 180 L CB -0.496 41.519 42.059 -0.074 0.000 0.901 180 L HN -0.036 nan 8.230 nan 0.000 0.433 181 L N -0.413 120.764 121.223 -0.076 0.000 2.056 181 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 181 L C 2.632 179.423 176.870 -0.131 0.000 1.078 181 L CA 1.662 56.448 54.840 -0.090 0.000 0.749 181 L CB -0.617 41.419 42.059 -0.037 0.000 0.901 181 L HN 0.211 nan 8.230 nan 0.000 0.433 182 R N -0.521 119.915 120.500 -0.108 0.000 2.096 182 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 182 R C 2.239 178.456 176.300 -0.138 0.000 1.127 182 R CA 1.193 57.218 56.100 -0.125 0.000 0.968 182 R CB -0.583 29.665 30.300 -0.087 0.000 0.861 182 R HN 0.552 nan 8.270 nan 0.000 0.440 183 A N 1.210 123.961 122.820 -0.114 0.000 1.898 183 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 183 A C 2.358 179.862 177.584 -0.133 0.000 1.181 183 A CA 1.542 53.517 52.037 -0.104 0.000 0.620 183 A CB -0.568 18.382 19.000 -0.083 0.000 0.819 183 A HN 0.379 nan 8.150 nan 0.000 0.442 184 A N 0.320 123.045 122.820 -0.158 0.000 1.978 184 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 184 A C 1.872 179.294 177.584 -0.270 0.000 1.170 184 A CA 1.541 53.470 52.037 -0.180 0.000 0.636 184 A CB -0.700 18.194 19.000 -0.176 0.000 0.810 184 A HN 1.106 nan 8.150 nan 0.000 0.448 185 I N -5.125 115.197 120.570 -0.413 0.000 3.974 185 I HA 0.553 4.723 4.170 -0.000 0.000 0.334 185 I C 1.378 177.183 176.117 -0.520 0.000 1.437 185 I CA 0.505 61.304 61.300 -0.835 0.000 1.113 185 I CB 0.430 37.597 38.000 -1.387 0.000 1.063 185 I HN 0.057 nan 8.210 nan 0.000 0.400 186 A N 1.314 123.997 122.820 -0.229 0.000 2.238 186 A HA 0.450 4.770 4.320 -0.000 0.000 0.208 186 A C 1.467 179.061 177.584 0.016 0.000 1.177 186 A CA 0.329 52.314 52.037 -0.087 0.000 0.804 186 A CB -0.929 18.032 19.000 -0.066 0.000 0.823 186 A HN 0.529 nan 8.150 nan 0.000 0.482 187 G N 0.427 109.264 108.800 0.062 0.000 2.484 187 G HA2 0.247 4.207 3.960 -0.000 0.000 0.235 187 G HA3 0.247 4.207 3.960 -0.000 0.000 0.235 187 G C 0.744 175.769 174.900 0.208 0.000 1.282 187 G CA 0.326 45.523 45.100 0.162 0.000 0.857 187 G HN 0.625 nan 8.290 nan 0.000 0.571 188 E N 0.948 121.270 120.200 0.204 0.000 2.209 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 188 E C 0.917 177.597 176.600 0.133 0.000 0.993 188 E CA 0.807 57.292 56.400 0.141 0.000 0.819 188 E CB 0.043 29.797 29.700 0.091 0.000 0.745 188 E HN 0.308 nan 8.360 nan 0.000 0.477 189 K N -0.060 120.441 120.400 0.168 0.000 2.373 189 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 189 K C 1.072 177.725 176.600 0.089 0.000 1.025 189 K CA -0.275 56.066 56.287 0.091 0.000 1.115 189 K CB -0.055 32.456 32.500 0.017 0.000 0.858 189 K HN 0.160 nan 8.250 nan 0.000 0.525 190 F N 2.108 122.103 119.950 0.076 0.000 2.102 190 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 190 F C 1.980 177.871 175.800 0.153 0.000 1.105 190 F CA 1.827 59.900 58.000 0.123 0.000 1.239 190 F CB 0.026 39.098 39.000 0.119 0.000 0.991 190 F HN 0.044 nan 8.300 nan 0.000 0.474 191 A N -0.274 122.748 122.820 0.337 0.000 1.930 191 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 191 A C 2.225 179.945 177.584 0.227 0.000 1.175 191 A CA 1.649 53.932 52.037 0.410 0.000 0.627 191 A CB -0.960 18.335 19.000 0.490 0.000 0.815 191 A HN 0.600 nan 8.150 nan 0.000 0.443 192 E N -0.266 119.996 120.200 0.102 0.000 2.106 192 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 192 E C 1.809 178.388 176.600 -0.035 0.000 0.984 192 E CA 1.008 57.433 56.400 0.041 0.000 0.806 192 E CB -0.102 29.610 29.700 0.020 0.000 0.750 192 E HN 0.658 nan 8.360 nan 0.000 0.458 193 L N -0.506 120.635 121.223 -0.137 0.000 2.221 193 L HA 0.016 4.356 4.340 -0.000 0.000 0.202 193 L C 2.306 179.003 176.870 -0.288 0.000 1.074 193 L CA 0.212 54.899 54.840 -0.255 0.000 0.795 193 L CB -0.359 41.407 42.059 -0.488 0.000 0.960 193 L HN 0.157 nan 8.230 nan 0.000 0.458 194 F N 0.472 120.119 119.950 -0.505 0.000 2.074 194 F HA -0.208 4.319 4.527 -0.000 0.000 0.293 194 F C 2.427 177.958 175.800 -0.448 0.000 1.116 194 F CA 1.491 59.111 58.000 -0.634 0.000 1.212 194 F CB -0.439 37.705 39.000 -1.427 0.000 0.998 194 F HN -0.104 nan 8.300 nan 0.000 0.471 195 Y N 0.434 120.580 120.300 -0.256 0.000 2.181 195 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 195 Y C -0.415 175.318 175.900 -0.279 0.000 1.146 195 Y CA 1.447 59.390 58.100 -0.263 0.000 1.164 195 Y CB -2.467 35.992 38.460 -0.000 0.000 0.982 195 Y HN 0.148 nan 8.280 nan 0.000 0.515 196 P HA -0.073 nan 4.420 nan 0.000 0.226 196 P C 0.809 178.009 177.300 -0.166 0.000 1.153 196 P CA 1.397 64.441 63.100 -0.094 0.000 0.777 196 P CB 0.180 31.846 31.700 -0.057 0.000 0.794 197 N N -1.907 116.614 118.700 -0.297 0.000 2.282 197 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 197 N C 0.080 175.366 175.510 -0.373 0.000 1.099 197 N CA 0.014 52.875 53.050 -0.315 0.000 0.878 197 N CB -0.196 38.043 38.487 -0.413 0.000 0.993 197 N HN 0.113 nan 8.380 nan 0.000 0.481 198 C N 2.325 121.289 119.300 -0.560 0.000 2.648 198 C HA 0.155 4.615 4.460 -0.000 0.000 0.415 198 C C 1.556 176.396 174.990 -0.248 0.000 1.366 198 C CA -0.111 58.566 59.018 -0.568 0.000 1.756 198 C CB -0.487 26.692 27.740 -0.935 0.000 2.549 198 C HN 0.318 nan 8.230 nan 0.000 0.597 199 K N 2.381 122.688 120.400 -0.156 0.000 2.361 199 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 199 K C 0.132 176.713 176.600 -0.031 0.000 1.032 199 K CA 0.140 56.383 56.287 -0.073 0.000 1.048 199 K CB 0.197 32.669 32.500 -0.048 0.000 0.842 199 K HN 0.662 nan 8.250 nan 0.000 0.526 200 D N 1.518 121.906 120.400 -0.020 0.000 2.454 200 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 200 D C -0.046 176.290 176.300 0.060 0.000 1.081 200 D CA -0.138 53.879 54.000 0.028 0.000 0.864 200 D CB 1.106 41.935 40.800 0.048 0.000 1.040 200 D HN -0.073 nan 8.370 nan 0.000 0.517 201 D N 2.794 123.227 120.400 0.055 0.000 2.178 201 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 201 D C 1.750 178.118 176.300 0.113 0.000 0.980 201 D CA 0.850 54.897 54.000 0.078 0.000 0.842 201 D CB 0.155 40.987 40.800 0.053 0.000 0.948 201 D HN 0.555 nan 8.370 nan 0.000 0.472 202 A N 0.634 123.515 122.820 0.102 0.000 1.898 202 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 202 A C 2.346 180.035 177.584 0.174 0.000 1.181 202 A CA 0.672 52.779 52.037 0.117 0.000 0.620 202 A CB -0.586 18.461 19.000 0.078 0.000 0.819 202 A HN 0.162 nan 8.150 nan 0.000 0.442 203 I N -0.284 120.393 120.570 0.177 0.000 2.226 203 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 203 I C 2.979 179.309 176.117 0.356 0.000 1.100 203 I CA 1.027 62.472 61.300 0.241 0.000 1.374 203 I CB -0.283 37.852 38.000 0.225 0.000 1.057 203 I HN 0.361 nan 8.210 nan 0.000 0.413 204 A N 0.920 123.959 122.820 0.366 0.000 1.902 204 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 204 A C 2.054 179.884 177.584 0.410 0.000 1.181 204 A CA 1.964 54.318 52.037 0.529 0.000 0.623 204 A CB -0.683 18.573 19.000 0.427 0.000 0.818 204 A HN 0.407 nan 8.150 nan 0.000 0.443 205 N N -1.429 117.426 118.700 0.258 0.000 2.120 205 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 205 N C 1.582 177.192 175.510 0.167 0.000 1.024 205 N CA 1.729 54.880 53.050 0.169 0.000 0.852 205 N CB -0.638 37.928 38.487 0.132 0.000 1.003 205 N HN 0.666 nan 8.380 nan 0.000 0.424 206 Y N 1.566 121.938 120.300 0.120 0.000 2.163 206 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 206 Y C 2.182 178.140 175.900 0.097 0.000 1.136 206 Y CA 1.237 59.389 58.100 0.086 0.000 1.147 206 Y CB -0.370 38.128 38.460 0.064 0.000 0.987 206 Y HN -0.033 nan 8.280 nan 0.000 0.509 207 L N -0.416 120.905 121.223 0.163 0.000 2.083 207 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 207 L C 2.538 179.447 176.870 0.066 0.000 1.083 207 L CA 1.439 56.339 54.840 0.100 0.000 0.752 207 L CB -0.496 41.704 42.059 0.234 0.000 0.899 207 L HN 0.122 nan 8.230 nan 0.000 0.433 208 R N -0.073 120.508 120.500 0.134 0.000 2.120 208 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 208 R C 2.582 178.842 176.300 -0.067 0.000 1.123 208 R CA 1.469 57.583 56.100 0.024 0.000 0.975 208 R CB -0.256 30.021 30.300 -0.038 0.000 0.866 208 R HN 0.437 nan 8.270 nan 0.000 0.446 209 S N 0.512 116.130 115.700 -0.136 0.000 2.474 209 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 209 S C 1.841 176.317 174.600 -0.207 0.000 0.997 209 S CA 0.738 58.829 58.200 -0.182 0.000 0.949 209 S CB -0.261 62.791 63.200 -0.248 0.000 0.766 209 S HN 0.273 nan 8.310 nan 0.000 0.517 210 L N 1.374 122.458 121.223 -0.232 0.000 2.362 210 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 210 L C 0.657 177.463 176.870 -0.107 0.000 1.134 210 L CA 0.863 55.591 54.840 -0.187 0.000 0.807 210 L CB -0.655 41.305 42.059 -0.166 0.000 0.927 210 L HN 0.591 nan 8.230 nan 0.000 0.447 211 D N 0.000 120.350 120.400 -0.083 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 211 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683