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 2vho_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.037 0.000 0.831 2 R N 1.561 122.080 120.500 0.032 0.000 2.615 2 R HA 0.201 4.541 4.340 -0.000 0.000 0.448 2 R C -0.798 175.622 176.300 0.200 0.000 1.009 2 R CA -0.247 55.920 56.100 0.112 0.000 1.111 2 R CB -0.503 29.857 30.300 0.099 0.000 1.461 2 R HN 0.944 nan 8.270 nan 0.000 0.587 3 Y N 0.649 120.965 120.300 0.026 0.000 3.589 3 Y HA -0.358 4.192 4.550 -0.000 0.000 0.218 3 Y C 1.442 177.349 175.900 0.013 0.000 1.234 3 Y CA 0.340 58.451 58.100 0.019 0.000 1.576 3 Y CB -2.053 36.418 38.460 0.017 0.000 1.487 3 Y HN 0.190 nan 8.280 nan 0.000 0.616 4 L N -1.283 119.996 121.223 0.094 0.000 2.066 4 L HA 0.022 4.362 4.340 -0.000 0.000 0.221 4 L C 2.088 178.994 176.870 0.060 0.000 0.867 4 L CA 0.557 55.434 54.840 0.061 0.000 1.429 4 L CB -1.275 40.802 42.059 0.031 0.000 1.218 4 L HN 0.465 nan 8.230 nan 0.000 0.523 5 G N -0.167 108.655 108.800 0.036 0.000 2.622 5 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.307 5 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.307 5 G C -1.970 172.948 174.900 0.030 0.000 1.226 5 G CA 0.305 45.424 45.100 0.033 0.000 0.997 5 G HN 0.874 nan 8.290 nan 0.000 0.551 6 P HA 0.568 nan 4.420 nan 0.000 0.287 6 P C -0.040 177.274 177.300 0.024 0.000 1.270 6 P CA -0.347 62.767 63.100 0.023 0.000 0.844 6 P CB 2.177 33.889 31.700 0.021 0.000 1.068 7 K N 0.082 120.487 120.400 0.009 0.000 2.443 7 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 7 K C 1.627 178.215 176.600 -0.019 0.000 1.278 7 K CA -0.029 56.257 56.287 -0.001 0.000 0.925 7 K CB 0.081 32.577 32.500 -0.006 0.000 1.225 7 K HN 0.217 nan 8.250 nan 0.000 0.514 8 L N 2.157 123.369 121.223 -0.019 0.000 2.130 8 L HA 0.050 4.390 4.340 -0.000 0.000 0.200 8 L C 1.892 178.746 176.870 -0.026 0.000 1.075 8 L CA 1.610 56.432 54.840 -0.028 0.000 0.768 8 L CB -0.323 41.721 42.059 -0.025 0.000 0.933 8 L HN 0.052 nan 8.230 nan 0.000 0.451 9 K N -0.077 120.314 120.400 -0.015 0.000 2.144 9 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 9 K C 2.040 178.631 176.600 -0.014 0.000 1.047 9 K CA 2.289 58.570 56.287 -0.011 0.000 0.927 9 K CB -1.264 31.235 32.500 -0.002 0.000 0.716 9 K HN 0.465 nan 8.250 nan 0.000 0.454 10 L N 1.176 122.390 121.223 -0.015 0.000 1.941 10 L HA -0.279 4.061 4.340 -0.000 0.000 0.224 10 L C 2.684 179.527 176.870 -0.044 0.000 1.081 10 L CA 2.225 57.049 54.840 -0.027 0.000 0.784 10 L CB -0.686 41.354 42.059 -0.031 0.000 0.894 10 L HN 0.455 nan 8.230 nan 0.000 0.436 11 S N -0.837 114.829 115.700 -0.057 0.000 2.419 11 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 11 S C 2.107 176.672 174.600 -0.059 0.000 1.016 11 S CA 0.990 59.146 58.200 -0.073 0.000 0.974 11 S CB -0.390 62.751 63.200 -0.097 0.000 0.786 11 S HN 0.343 nan 8.310 nan 0.000 0.492 12 R N 0.890 121.364 120.500 -0.043 0.000 2.241 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 12 R C 2.040 178.324 176.300 -0.027 0.000 1.101 12 R CA 1.183 57.264 56.100 -0.033 0.000 0.995 12 R CB -0.189 30.096 30.300 -0.023 0.000 0.870 12 R HN 0.472 nan 8.270 nan 0.000 0.463 13 R N 0.347 120.829 120.500 -0.029 0.000 1.950 13 R HA 0.043 4.383 4.340 -0.000 0.000 0.197 13 R C 1.595 177.875 176.300 -0.034 0.000 1.471 13 R CA 0.968 57.053 56.100 -0.025 0.000 1.156 13 R CB -0.753 29.535 30.300 -0.019 0.000 0.905 13 R HN -0.106 nan 8.270 nan 0.000 0.489 14 E N 0.170 120.344 120.200 -0.043 0.000 2.661 14 E HA -0.294 4.056 4.350 -0.000 0.000 0.250 14 E C 0.822 177.394 176.600 -0.047 0.000 1.059 14 E CA 2.303 58.672 56.400 -0.052 0.000 1.381 14 E CB -0.916 28.744 29.700 -0.068 0.000 1.255 14 E HN 0.686 nan 8.360 nan 0.000 0.469 15 G N -2.676 106.094 108.800 -0.049 0.000 2.593 15 G HA2 0.111 4.071 3.960 -0.000 0.000 0.103 15 G HA3 0.111 4.071 3.960 -0.000 0.000 0.103 15 G C 0.293 175.164 174.900 -0.048 0.000 1.103 15 G CA 0.284 45.358 45.100 -0.043 0.000 1.109 15 G HN 0.195 nan 8.290 nan 0.000 0.516 16 T N 0.362 114.884 114.554 -0.053 0.000 5.978 16 T HA 0.352 4.702 4.350 -0.000 0.000 0.401 16 T C 0.214 174.864 174.700 -0.083 0.000 0.891 16 T CA 1.388 63.455 62.100 -0.055 0.000 0.907 16 T CB -0.271 68.568 68.868 -0.048 0.000 1.154 16 T HN 0.581 nan 8.240 nan 0.000 0.338 17 D N -0.821 119.514 120.400 -0.108 0.000 2.384 17 D HA 0.618 5.258 4.640 -0.000 0.000 0.250 17 D C -1.090 175.026 176.300 -0.308 0.000 1.029 17 D CA -0.595 53.316 54.000 -0.149 0.000 0.990 17 D CB 0.674 41.418 40.800 -0.093 0.000 1.175 17 D HN 0.290 nan 8.370 nan 0.000 0.532 18 L N 1.132 122.142 121.223 -0.356 0.000 2.434 18 L HA 0.382 4.722 4.340 -0.000 0.000 0.260 18 L C -0.850 175.734 176.870 -0.476 0.000 0.983 18 L CA -1.065 53.408 54.840 -0.611 0.000 0.820 18 L CB 1.900 43.733 42.059 -0.377 0.000 1.361 18 L HN 0.431 nan 8.230 nan 0.000 0.410 19 F N 3.481 123.383 119.950 -0.080 0.000 2.652 19 F HA 0.253 4.780 4.527 -0.000 0.000 0.352 19 F C 0.479 176.164 175.800 -0.192 0.000 1.259 19 F CA -0.431 57.494 58.000 -0.126 0.000 1.249 19 F CB -0.539 38.389 39.000 -0.120 0.000 1.628 19 F HN 0.251 nan 8.300 nan 0.000 0.654 20 L N -0.890 120.294 121.223 -0.064 0.000 2.713 20 L HA 0.288 4.628 4.340 -0.000 0.000 0.223 20 L C 0.719 177.546 176.870 -0.071 0.000 1.040 20 L CA 0.014 54.800 54.840 -0.090 0.000 0.894 20 L CB -0.294 41.713 42.059 -0.086 0.000 1.361 20 L HN 0.004 nan 8.230 nan 0.000 0.490 21 K N 1.222 121.594 120.400 -0.047 0.000 2.319 21 K HA 0.416 4.736 4.320 -0.000 0.000 0.237 21 K C -0.009 176.583 176.600 -0.013 0.000 1.113 21 K CA -0.030 56.239 56.287 -0.030 0.000 1.072 21 K CB 0.455 32.940 32.500 -0.024 0.000 1.734 21 K HN 0.108 nan 8.250 nan 0.000 0.429 22 S N 1.515 117.203 115.700 -0.020 0.000 2.645 22 S HA 0.573 5.043 4.470 -0.000 0.000 0.266 22 S C 1.206 175.816 174.600 0.017 0.000 1.258 22 S CA 0.461 58.663 58.200 0.003 0.000 0.990 22 S CB 0.574 63.754 63.200 -0.033 0.000 0.967 22 S HN 0.869 nan 8.310 nan 0.000 0.556 23 G N 0.719 109.539 108.800 0.034 0.000 4.861 23 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 23 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 23 G C 0.576 175.489 174.900 0.021 0.000 1.350 23 G CA 0.684 45.801 45.100 0.028 0.000 1.018 23 G HN 1.991 nan 8.290 nan 0.000 0.712 24 V N 1.047 120.970 119.914 0.014 0.000 2.992 24 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 24 V C 2.014 178.116 176.094 0.013 0.000 1.254 24 V CA 1.390 63.697 62.300 0.010 0.000 1.359 24 V CB -0.178 31.649 31.823 0.006 0.000 0.914 24 V HN 1.151 nan 8.190 nan 0.000 0.519 25 R N 4.586 125.092 120.500 0.009 0.000 2.317 25 R HA -0.154 4.186 4.340 -0.000 0.000 0.222 25 R C 1.490 177.796 176.300 0.011 0.000 1.087 25 R CA 2.220 58.325 56.100 0.009 0.000 0.840 25 R CB -2.116 28.188 30.300 0.006 0.000 0.874 25 R HN 2.385 nan 8.270 nan 0.000 0.418 26 A N 0.231 123.055 122.820 0.007 0.000 5.684 26 A HA -0.286 4.034 4.320 -0.000 0.000 0.306 26 A C 0.537 178.124 177.584 0.006 0.000 1.885 26 A CA 1.238 53.278 52.037 0.005 0.000 0.721 26 A CB -1.717 17.285 19.000 0.005 0.000 1.295 26 A HN 0.964 nan 8.150 nan 0.000 0.386 27 I N -0.340 120.232 120.570 0.004 0.000 3.027 27 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 27 I C 0.061 176.180 176.117 0.004 0.000 0.916 27 I CA 1.627 62.930 61.300 0.004 0.000 2.774 27 I CB -1.486 36.525 38.000 0.019 0.000 0.809 27 I HN 0.942 nan 8.210 nan 0.000 0.349 28 D N 4.097 124.496 120.400 -0.002 0.000 4.549 28 D HA -0.089 4.551 4.640 -0.000 0.000 0.223 28 D C 0.241 176.540 176.300 -0.002 0.000 1.439 28 D CA 1.427 55.426 54.000 -0.001 0.000 1.047 28 D CB 0.018 40.819 40.800 0.002 0.000 0.481 28 D HN 1.301 nan 8.370 nan 0.000 0.223 29 T N 0.657 115.209 114.554 -0.003 0.000 0.541 29 T HA -0.255 4.095 4.350 -0.000 0.000 0.774 29 T C 0.630 175.328 174.700 -0.003 0.000 0.992 29 T CA 1.491 63.589 62.100 -0.003 0.000 4.077 29 T CB -0.472 68.395 68.868 -0.002 0.000 2.303 29 T HN 1.044 nan 8.240 nan 0.000 0.398 30 K N -0.742 119.656 120.400 -0.004 0.000 3.209 30 K HA -0.193 4.127 4.320 -0.000 0.000 0.289 30 K C 0.886 177.483 176.600 -0.006 0.000 1.191 30 K CA 1.652 57.937 56.287 -0.004 0.000 0.851 30 K CB -2.397 30.101 32.500 -0.002 0.000 1.242 30 K HN 1.017 nan 8.250 nan 0.000 0.480 31 C N -2.667 116.628 119.300 -0.007 0.000 3.331 31 C HA 0.243 4.703 4.460 -0.000 0.000 0.296 31 C C -0.188 174.796 174.990 -0.011 0.000 2.272 31 C CA -0.226 58.786 59.018 -0.010 0.000 1.480 31 C CB 0.409 28.141 27.740 -0.012 0.000 1.679 31 C HN 0.450 nan 8.230 nan 0.000 0.633 32 K N 0.189 120.583 120.400 -0.011 0.000 3.081 32 K HA -0.045 4.275 4.320 -0.000 0.000 0.236 32 K C -0.518 176.075 176.600 -0.012 0.000 1.342 32 K CA -0.023 56.258 56.287 -0.010 0.000 0.727 32 K CB -1.433 31.061 32.500 -0.009 0.000 2.109 32 K HN 0.501 nan 8.250 nan 0.000 0.552 33 I N 2.459 123.020 120.570 -0.015 0.000 2.742 33 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 33 I C 0.881 176.989 176.117 -0.015 0.000 1.186 33 I CA 1.030 62.319 61.300 -0.019 0.000 1.417 33 I CB -0.458 37.528 38.000 -0.024 0.000 1.377 33 I HN 0.455 nan 8.210 nan 0.000 0.556 34 E N 5.023 125.214 120.200 -0.015 0.000 4.167 34 E HA -0.214 4.136 4.350 -0.000 0.000 0.171 34 E C -0.537 176.059 176.600 -0.008 0.000 1.429 34 E CA 0.968 57.361 56.400 -0.011 0.000 0.966 34 E CB -0.955 28.739 29.700 -0.010 0.000 1.061 34 E HN 0.847 nan 8.360 nan 0.000 0.379 35 Q N 1.686 121.482 119.800 -0.006 0.000 1.730 35 Q HA 0.638 4.978 4.340 -0.000 0.000 0.146 35 Q C -0.926 175.072 176.000 -0.003 0.000 0.511 35 Q CA 0.286 56.086 55.803 -0.005 0.000 0.816 35 Q CB 0.612 29.346 28.738 -0.008 0.000 0.925 35 Q HN 1.045 nan 8.270 nan 0.000 0.232 36 A N 0.739 123.557 122.820 -0.003 0.000 2.100 36 A HA 0.334 4.654 4.320 -0.000 0.000 0.249 36 A C -2.596 174.989 177.584 0.002 0.000 1.447 36 A CA -0.568 51.470 52.037 0.001 0.000 1.397 36 A CB 0.239 19.236 19.000 -0.006 0.000 1.118 36 A HN 0.238 nan 8.150 nan 0.000 0.764 37 P HA 0.097 nan 4.420 nan 0.000 0.280 37 P C 0.940 178.247 177.300 0.012 0.000 1.359 37 P CA 2.062 65.164 63.100 0.003 0.000 0.744 37 P CB 0.005 31.704 31.700 -0.001 0.000 1.236 38 G N -1.825 106.984 108.800 0.015 0.000 2.578 38 G HA2 0.072 4.032 3.960 -0.000 0.000 0.302 38 G HA3 0.072 4.032 3.960 -0.000 0.000 0.302 38 G C -0.110 174.799 174.900 0.014 0.000 1.243 38 G CA -0.214 44.901 45.100 0.025 0.000 0.843 38 G HN -0.137 nan 8.290 nan 0.000 0.486 39 Q N -0.474 119.343 119.800 0.027 0.000 2.049 39 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 39 Q C 0.022 175.944 176.000 -0.131 0.000 0.971 39 Q CA 1.202 56.985 55.803 -0.034 0.000 0.833 39 Q CB -0.177 28.568 28.738 0.012 0.000 0.896 39 Q HN 0.566 nan 8.270 nan 0.000 0.434 40 H N -1.781 117.291 119.070 0.003 0.000 2.467 40 H HA 0.426 4.982 4.556 -0.000 0.000 0.326 40 H C 0.310 175.639 175.328 0.001 0.000 1.094 40 H CA 0.410 56.459 56.048 0.002 0.000 1.253 40 H CB 1.812 31.576 29.762 0.003 0.000 1.439 40 H HN 0.313 nan 8.280 nan 0.000 0.479 41 G N 1.012 109.865 108.800 0.089 0.000 3.680 41 G HA2 0.094 4.054 3.960 -0.000 0.000 0.211 41 G HA3 0.094 4.054 3.960 -0.000 0.000 0.211 41 G C 0.850 175.774 174.900 0.040 0.000 1.509 41 G CA 0.272 45.403 45.100 0.052 0.000 0.868 41 G HN 0.638 nan 8.290 nan 0.000 0.759 42 A N 0.617 123.452 122.820 0.025 0.000 2.268 42 A HA 0.555 4.875 4.320 -0.000 0.000 0.221 42 A C 1.524 179.128 177.584 0.032 0.000 1.287 42 A CA 0.592 52.640 52.037 0.020 0.000 0.902 42 A CB -0.371 18.632 19.000 0.006 0.000 0.877 42 A HN 0.269 nan 8.150 nan 0.000 0.487 43 R N 0.483 121.017 120.500 0.057 0.000 0.725 43 R HA 0.254 4.594 4.340 -0.000 0.000 0.054 43 R C -0.036 176.289 176.300 0.042 0.000 0.611 43 R CA 0.490 56.631 56.100 0.069 0.000 2.152 43 R CB 0.013 30.385 30.300 0.120 0.000 0.594 43 R HN -0.042 nan 8.270 nan 0.000 0.790 44 K N 1.742 122.164 120.400 0.036 0.000 2.459 44 K HA 0.297 4.617 4.320 -0.000 0.000 0.218 44 K C -2.285 174.325 176.600 0.017 0.000 1.067 44 K CA -1.714 54.587 56.287 0.022 0.000 1.045 44 K CB 0.975 33.485 32.500 0.017 0.000 1.623 44 K HN 0.331 nan 8.250 nan 0.000 0.509 45 P HA 0.064 nan 4.420 nan 0.000 0.245 45 P C 0.045 177.350 177.300 0.008 0.000 1.670 45 P CA 0.057 63.165 63.100 0.013 0.000 1.146 45 P CB -0.002 31.705 31.700 0.013 0.000 1.954 46 R N 1.043 121.548 120.500 0.008 0.000 2.827 46 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 46 R C 1.188 177.493 176.300 0.009 0.000 1.048 46 R CA -0.410 55.696 56.100 0.010 0.000 1.173 46 R CB 0.215 30.522 30.300 0.012 0.000 1.070 46 R HN 0.312 nan 8.270 nan 0.000 0.498 47 L N -1.239 119.992 121.223 0.012 0.000 2.682 47 L HA 0.529 4.869 4.340 -0.000 0.000 0.209 47 L C 0.250 177.133 176.870 0.023 0.000 1.195 47 L CA -0.282 54.565 54.840 0.012 0.000 0.869 47 L CB 0.597 42.666 42.059 0.017 0.000 1.599 47 L HN 0.548 nan 8.230 nan 0.000 0.518 48 S N -2.582 113.137 115.700 0.030 0.000 2.611 48 S HA 0.317 4.787 4.470 -0.000 0.000 0.268 48 S C -0.455 174.195 174.600 0.084 0.000 1.156 48 S CA -0.489 57.757 58.200 0.076 0.000 0.817 48 S CB 1.450 64.710 63.200 0.101 0.000 1.122 48 S HN 0.792 nan 8.310 nan 0.000 0.466 49 D N 0.416 120.898 120.400 0.136 0.000 2.360 49 D HA 0.189 4.828 4.640 -0.000 0.000 0.210 49 D C 0.711 177.117 176.300 0.177 0.000 1.047 49 D CA 0.687 54.759 54.000 0.120 0.000 0.854 49 D CB 0.254 41.109 40.800 0.093 0.000 0.936 49 D HN 0.659 nan 8.370 nan 0.000 0.514 50 Y N -2.497 117.812 120.300 0.015 0.000 2.448 50 Y HA 0.375 4.925 4.550 -0.000 0.000 0.257 50 Y C 1.833 177.745 175.900 0.019 0.000 1.089 50 Y CA 0.060 58.170 58.100 0.017 0.000 1.245 50 Y CB 0.116 38.581 38.460 0.009 0.000 1.282 50 Y HN -0.202 nan 8.280 nan 0.000 0.529 51 G N 1.419 109.985 108.800 -0.390 0.000 2.509 51 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 51 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 51 G C 1.164 175.917 174.900 -0.245 0.000 1.124 51 G CA 1.412 46.236 45.100 -0.460 0.000 0.776 51 G HN 0.540 nan 8.290 nan 0.000 0.547 52 V N -2.937 116.897 119.914 -0.132 0.000 3.623 52 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 52 V C 1.699 177.762 176.094 -0.051 0.000 1.248 52 V CA 0.919 63.183 62.300 -0.060 0.000 1.156 52 V CB 0.016 31.837 31.823 -0.003 0.000 0.870 52 V HN 0.365 nan 8.190 nan 0.000 0.453 53 Q N -0.882 118.855 119.800 -0.104 0.000 2.280 53 Q HA 0.340 4.680 4.340 -0.000 0.000 0.244 53 Q C 1.812 177.763 176.000 -0.082 0.000 0.847 53 Q CA -0.132 55.645 55.803 -0.042 0.000 0.945 53 Q CB 0.573 29.331 28.738 0.034 0.000 1.115 53 Q HN 0.440 nan 8.270 nan 0.000 0.513 54 L N 0.598 121.674 121.223 -0.246 0.000 2.068 54 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 54 L C 1.901 178.709 176.870 -0.103 0.000 1.076 54 L CA 1.573 56.283 54.840 -0.218 0.000 0.753 54 L CB -0.231 41.577 42.059 -0.418 0.000 0.910 54 L HN 0.140 nan 8.230 nan 0.000 0.439 55 R N 0.952 121.387 120.500 -0.109 0.000 2.096 55 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 55 R C 1.468 177.748 176.300 -0.033 0.000 1.134 55 R CA 1.018 57.080 56.100 -0.064 0.000 0.917 55 R CB -1.024 29.239 30.300 -0.061 0.000 0.832 55 R HN 0.181 nan 8.270 nan 0.000 0.430 56 E N 0.824 121.011 120.200 -0.021 0.000 2.565 56 E HA -0.110 4.240 4.350 -0.000 0.000 0.212 56 E C 0.879 177.507 176.600 0.046 0.000 1.341 56 E CA 0.505 56.911 56.400 0.010 0.000 1.236 56 E CB -0.156 29.555 29.700 0.018 0.000 1.246 56 E HN 0.292 nan 8.360 nan 0.000 0.446 57 K N -1.219 119.216 120.400 0.058 0.000 2.325 57 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 57 K C 1.587 178.257 176.600 0.117 0.000 1.128 57 K CA 0.473 56.850 56.287 0.151 0.000 0.931 57 K CB -0.166 32.448 32.500 0.190 0.000 1.125 57 K HN 0.102 nan 8.250 nan 0.000 0.487 58 Q N 0.854 120.669 119.800 0.025 0.000 2.425 58 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 58 Q C 1.723 177.677 176.000 -0.077 0.000 0.933 58 Q CA 0.338 56.105 55.803 -0.062 0.000 0.939 58 Q CB 0.064 28.743 28.738 -0.098 0.000 1.044 58 Q HN 0.306 nan 8.270 nan 0.000 0.513 59 K N 1.550 121.927 120.400 -0.039 0.000 2.218 59 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 59 K C 1.768 178.353 176.600 -0.024 0.000 1.046 59 K CA 1.709 57.976 56.287 -0.034 0.000 0.933 59 K CB 0.102 32.594 32.500 -0.012 0.000 0.728 59 K HN 0.340 nan 8.250 nan 0.000 0.454 60 V N -3.423 116.460 119.914 -0.050 0.000 3.212 60 V HA 0.139 4.259 4.120 -0.000 0.000 0.244 60 V C 1.812 177.828 176.094 -0.129 0.000 1.151 60 V CA 0.182 62.453 62.300 -0.048 0.000 1.119 60 V CB -0.234 31.470 31.823 -0.199 0.000 0.838 60 V HN 0.109 nan 8.190 nan 0.000 0.470 61 R N 0.445 120.779 120.500 -0.277 0.000 2.235 61 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 61 R C 2.297 178.489 176.300 -0.180 0.000 1.059 61 R CA 0.923 56.830 56.100 -0.322 0.000 0.997 61 R CB -0.054 30.049 30.300 -0.328 0.000 0.884 61 R HN 0.524 nan 8.270 nan 0.000 0.462 62 R N -0.091 120.328 120.500 -0.135 0.000 2.156 62 R HA 0.095 4.435 4.340 -0.000 0.000 0.207 62 R C 2.076 178.339 176.300 -0.062 0.000 1.040 62 R CA 0.304 56.324 56.100 -0.133 0.000 1.013 62 R CB -0.154 30.060 30.300 -0.142 0.000 0.931 62 R HN 0.125 nan 8.270 nan 0.000 0.465 63 I N 0.691 121.257 120.570 -0.006 0.000 2.226 63 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 63 I C 1.442 177.542 176.117 -0.030 0.000 1.100 63 I CA 1.646 62.938 61.300 -0.013 0.000 1.374 63 I CB -0.450 37.581 38.000 0.050 0.000 1.057 63 I HN 0.067 nan 8.210 nan 0.000 0.413 64 Y N 0.618 120.854 120.300 -0.107 0.000 2.466 64 Y HA 0.259 4.809 4.550 -0.000 0.000 0.272 64 Y C 1.965 177.823 175.900 -0.070 0.000 1.169 64 Y CA 0.236 58.283 58.100 -0.087 0.000 1.285 64 Y CB -0.639 37.737 38.460 -0.140 0.000 1.078 64 Y HN 0.322 nan 8.280 nan 0.000 0.523 65 G N 0.622 109.457 108.800 0.059 0.000 2.256 65 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.279 65 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.279 65 G C 0.232 175.187 174.900 0.092 0.000 0.998 65 G CA 0.609 45.740 45.100 0.051 0.000 0.720 65 G HN 0.179 nan 8.290 nan 0.000 0.521 66 V N 2.140 122.091 119.914 0.061 0.000 2.555 66 V HA 0.308 4.427 4.120 -0.000 0.000 0.286 66 V C 1.271 177.415 176.094 0.084 0.000 1.044 66 V CA -0.945 61.391 62.300 0.059 0.000 1.026 66 V CB 1.209 33.014 31.823 -0.031 0.000 0.981 66 V HN 0.232 nan 8.190 nan 0.000 0.480 67 L N 3.554 124.883 121.223 0.178 0.000 2.479 67 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 67 L C 1.448 178.470 176.870 0.253 0.000 1.236 67 L CA 0.596 55.586 54.840 0.250 0.000 0.823 67 L CB -0.254 41.930 42.059 0.209 0.000 1.098 67 L HN 0.859 nan 8.230 nan 0.000 0.500 68 E N 1.316 121.684 120.200 0.280 0.000 2.030 68 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 68 E C 1.911 178.657 176.600 0.243 0.000 0.974 68 E CA 0.924 57.492 56.400 0.279 0.000 0.807 68 E CB -0.046 29.798 29.700 0.241 0.000 0.771 68 E HN 0.409 nan 8.360 nan 0.000 0.451 69 R N 0.184 120.789 120.500 0.174 0.000 2.316 69 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 69 R C 2.117 178.509 176.300 0.153 0.000 1.137 69 R CA 1.648 57.824 56.100 0.127 0.000 1.012 69 R CB -0.123 30.231 30.300 0.089 0.000 0.859 69 R HN 0.398 nan 8.270 nan 0.000 0.474 70 Q N -1.547 118.384 119.800 0.218 0.000 2.263 70 Q HA -0.058 4.282 4.340 -0.000 0.000 0.196 70 Q C 1.413 177.658 176.000 0.409 0.000 0.965 70 Q CA 0.460 56.422 55.803 0.266 0.000 0.851 70 Q CB -0.281 28.623 28.738 0.277 0.000 0.948 70 Q HN 0.243 nan 8.270 nan 0.000 0.516 71 F N 2.361 122.448 119.950 0.229 0.000 2.067 71 F HA -0.390 4.137 4.527 -0.000 0.000 0.295 71 F C 2.006 177.978 175.800 0.287 0.000 1.142 71 F CA 2.545 60.684 58.000 0.232 0.000 1.230 71 F CB -0.942 38.142 39.000 0.140 0.000 0.941 71 F HN 0.115 nan 8.300 nan 0.000 0.518 72 R N -0.053 120.548 120.500 0.169 0.000 2.159 72 R HA -0.292 4.048 4.340 -0.000 0.000 0.252 72 R C 1.716 178.099 176.300 0.137 0.000 1.144 72 R CA 2.170 58.282 56.100 0.021 0.000 0.961 72 R CB -1.054 29.273 30.300 0.045 0.000 0.877 72 R HN 0.437 nan 8.270 nan 0.000 0.444 73 N N -0.661 118.119 118.700 0.133 0.000 2.513 73 N HA -0.153 4.587 4.740 -0.000 0.000 0.187 73 N C 0.947 176.433 175.510 -0.040 0.000 1.056 73 N CA 1.025 54.091 53.050 0.026 0.000 0.907 73 N CB -0.062 38.398 38.487 -0.045 0.000 0.954 73 N HN 0.322 nan 8.380 nan 0.000 0.445 74 Y N -1.718 118.657 120.300 0.126 0.000 2.389 74 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 74 Y C 1.886 177.825 175.900 0.065 0.000 1.117 74 Y CA 0.388 58.556 58.100 0.113 0.000 1.195 74 Y CB -0.381 38.194 38.460 0.191 0.000 1.076 74 Y HN 0.090 nan 8.280 nan 0.000 0.548 75 Y N 1.360 121.672 120.300 0.020 0.000 2.274 75 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 75 Y C 2.287 178.138 175.900 -0.082 0.000 1.145 75 Y CA 1.654 59.658 58.100 -0.159 0.000 1.203 75 Y CB -0.137 38.052 38.460 -0.452 0.000 0.984 75 Y HN -0.025 nan 8.280 nan 0.000 0.533 76 K N -0.072 120.447 120.400 0.198 0.000 2.243 76 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 76 K C 1.947 178.549 176.600 0.004 0.000 1.051 76 K CA 1.122 57.479 56.287 0.116 0.000 0.970 76 K CB 0.021 32.591 32.500 0.116 0.000 0.755 76 K HN 0.321 nan 8.250 nan 0.000 0.465 77 E N 0.734 120.934 120.200 0.000 0.000 2.028 77 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 77 E C 1.690 178.266 176.600 -0.039 0.000 0.988 77 E CA 1.466 57.855 56.400 -0.018 0.000 0.799 77 E CB -0.201 29.501 29.700 0.004 0.000 0.755 77 E HN 0.335 nan 8.360 nan 0.000 0.447 78 A N 1.189 123.972 122.820 -0.062 0.000 1.915 78 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 78 A C 2.462 179.945 177.584 -0.168 0.000 1.198 78 A CA 2.737 54.695 52.037 -0.132 0.000 0.647 78 A CB -1.394 17.463 19.000 -0.239 0.000 0.825 78 A HN 0.440 nan 8.150 nan 0.000 0.456 79 A N -0.438 122.255 122.820 -0.212 0.000 1.841 79 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 79 A C 2.267 179.799 177.584 -0.087 0.000 1.199 79 A CA 2.219 54.161 52.037 -0.159 0.000 0.621 79 A CB -0.663 18.263 19.000 -0.124 0.000 0.835 79 A HN 0.606 nan 8.150 nan 0.000 0.445 80 R N -0.072 120.391 120.500 -0.061 0.000 2.117 80 R HA -0.086 4.254 4.340 -0.000 0.000 0.243 80 R C 0.062 176.339 176.300 -0.038 0.000 1.143 80 R CA 0.820 56.897 56.100 -0.040 0.000 0.968 80 R CB -0.778 29.504 30.300 -0.031 0.000 0.863 80 R HN 0.531 nan 8.270 nan 0.000 0.444 81 L N 2.912 124.110 121.223 -0.042 0.000 2.499 81 L HA 0.055 4.394 4.340 -0.000 0.000 0.273 81 L C 0.527 177.374 176.870 -0.038 0.000 1.195 81 L CA 0.083 54.902 54.840 -0.035 0.000 0.882 81 L CB 0.166 42.206 42.059 -0.033 0.000 1.133 81 L HN 0.133 nan 8.230 nan 0.000 0.483 82 K N 2.014 122.396 120.400 -0.030 0.000 2.274 82 K HA 0.234 4.554 4.320 -0.000 0.000 0.255 82 K C 1.001 177.582 176.600 -0.031 0.000 1.005 82 K CA 0.693 56.963 56.287 -0.028 0.000 0.864 82 K CB 0.010 32.498 32.500 -0.021 0.000 1.013 82 K HN 0.890 nan 8.250 nan 0.000 0.519 83 G N 0.783 109.566 108.800 -0.028 0.000 2.539 83 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.256 83 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.256 83 G C -0.330 174.548 174.900 -0.037 0.000 1.233 83 G CA 0.270 45.353 45.100 -0.028 0.000 0.936 83 G HN 0.772 nan 8.290 nan 0.000 0.571 84 N N 0.649 119.326 118.700 -0.038 0.000 2.508 84 N HA 0.424 5.164 4.740 -0.000 0.000 0.253 84 N C 1.728 177.198 175.510 -0.067 0.000 1.145 84 N CA 0.829 53.852 53.050 -0.045 0.000 0.973 84 N CB 0.227 38.693 38.487 -0.034 0.000 1.305 84 N HN 0.561 nan 8.380 nan 0.000 0.506 85 T N 1.502 116.002 114.554 -0.091 0.000 2.684 85 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 85 T C 1.766 176.367 174.700 -0.166 0.000 1.032 85 T CA 1.784 63.795 62.100 -0.147 0.000 1.155 85 T CB -0.450 68.299 68.868 -0.198 0.000 0.857 85 T HN 0.714 nan 8.240 nan 0.000 0.457 86 G N 0.499 109.223 108.800 -0.126 0.000 2.404 86 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 86 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 86 G C 1.356 176.220 174.900 -0.060 0.000 1.174 86 G CA 0.981 46.022 45.100 -0.099 0.000 0.780 86 G HN 0.616 nan 8.290 nan 0.000 0.537 87 E N 0.685 120.857 120.200 -0.047 0.000 2.051 87 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 87 E C 2.327 178.903 176.600 -0.039 0.000 0.991 87 E CA 1.141 57.519 56.400 -0.038 0.000 0.799 87 E CB -0.159 29.519 29.700 -0.037 0.000 0.748 87 E HN 0.261 nan 8.360 nan 0.000 0.449 88 N N 0.886 119.557 118.700 -0.049 0.000 2.091 88 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 88 N C 1.964 177.459 175.510 -0.025 0.000 1.021 88 N CA 1.241 54.267 53.050 -0.040 0.000 0.862 88 N CB -0.513 37.939 38.487 -0.058 0.000 1.018 88 N HN 0.227 nan 8.380 nan 0.000 0.429 89 L N 1.293 122.486 121.223 -0.049 0.000 1.989 89 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 89 L C 2.109 178.985 176.870 0.010 0.000 1.071 89 L CA 1.384 56.211 54.840 -0.020 0.000 0.749 89 L CB -0.676 41.346 42.059 -0.062 0.000 0.890 89 L HN 0.098 nan 8.230 nan 0.000 0.431 90 L N -0.396 120.827 121.223 -0.001 0.000 2.131 90 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 90 L C 2.496 179.378 176.870 0.020 0.000 1.092 90 L CA 1.144 55.991 54.840 0.012 0.000 0.759 90 L CB -0.915 41.145 42.059 0.002 0.000 0.903 90 L HN 0.387 nan 8.230 nan 0.000 0.435 91 A N -0.900 121.923 122.820 0.006 0.000 2.169 91 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 91 A C 1.959 179.578 177.584 0.058 0.000 1.153 91 A CA 0.648 52.694 52.037 0.014 0.000 0.756 91 A CB -0.162 18.832 19.000 -0.009 0.000 0.813 91 A HN 0.410 nan 8.150 nan 0.000 0.471 92 L N -0.836 120.420 121.223 0.055 0.000 2.858 92 L HA 0.198 4.538 4.340 -0.000 0.000 0.251 92 L C 1.507 178.383 176.870 0.011 0.000 1.149 92 L CA 0.007 54.888 54.840 0.068 0.000 0.955 92 L CB 0.116 42.240 42.059 0.109 0.000 1.289 92 L HN 0.327 nan 8.230 nan 0.000 0.542 93 L N -0.707 120.522 121.223 0.011 0.000 2.093 93 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 93 L C 2.151 179.175 176.870 0.257 0.000 1.085 93 L CA 1.109 55.944 54.840 -0.010 0.000 0.755 93 L CB -0.412 41.598 42.059 -0.081 0.000 0.904 93 L HN 0.135 nan 8.230 nan 0.000 0.435 94 E N 0.729 121.060 120.200 0.219 0.000 2.230 94 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 94 E C 2.046 178.806 176.600 0.267 0.000 0.987 94 E CA 0.717 57.277 56.400 0.267 0.000 0.841 94 E CB -0.178 29.666 29.700 0.239 0.000 0.783 94 E HN 0.359 nan 8.360 nan 0.000 0.481 95 G N 0.847 109.758 108.800 0.185 0.000 3.262 95 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.222 95 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.222 95 G C 0.273 175.258 174.900 0.142 0.000 1.269 95 G CA -0.220 44.969 45.100 0.149 0.000 1.032 95 G HN -0.013 nan 8.290 nan 0.000 0.502 96 R N -0.035 120.570 120.500 0.174 0.000 2.346 96 R HA 0.375 4.715 4.340 -0.000 0.000 0.311 96 R C 0.299 176.725 176.300 0.209 0.000 0.983 96 R CA -0.977 55.223 56.100 0.167 0.000 0.880 96 R CB 0.694 31.078 30.300 0.140 0.000 1.100 96 R HN 0.019 nan 8.270 nan 0.000 0.453 97 L N 3.962 125.322 121.223 0.230 0.000 2.798 97 L HA 0.100 4.440 4.340 -0.000 0.000 0.254 97 L C -0.242 176.744 176.870 0.193 0.000 1.176 97 L CA 1.231 56.215 54.840 0.241 0.000 0.991 97 L CB -0.215 42.019 42.059 0.292 0.000 1.225 97 L HN 0.759 nan 8.230 nan 0.000 0.420 98 D N -2.785 117.720 120.400 0.175 0.000 2.399 98 D HA 0.028 4.668 4.640 -0.000 0.000 0.269 98 D C 1.407 177.791 176.300 0.139 0.000 1.105 98 D CA 0.131 54.219 54.000 0.147 0.000 0.844 98 D CB 0.438 41.310 40.800 0.119 0.000 1.372 98 D HN 0.163 nan 8.370 nan 0.000 0.517 99 N N 0.439 119.225 118.700 0.143 0.000 2.132 99 N HA -0.074 4.666 4.740 -0.000 0.000 0.187 99 N C 1.896 177.506 175.510 0.167 0.000 1.038 99 N CA 0.770 53.898 53.050 0.130 0.000 0.846 99 N CB -0.217 38.352 38.487 0.138 0.000 1.012 99 N HN -0.164 nan 8.380 nan 0.000 0.429 100 V N 0.315 120.359 119.914 0.217 0.000 2.277 100 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 100 V C 2.245 178.429 176.094 0.150 0.000 1.067 100 V CA 1.645 64.089 62.300 0.240 0.000 1.047 100 V CB -0.482 31.543 31.823 0.336 0.000 0.649 100 V HN 0.156 nan 8.190 nan 0.000 0.447 101 V N -1.232 118.794 119.914 0.187 0.000 2.237 101 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 101 V C 2.092 178.239 176.094 0.088 0.000 1.046 101 V CA 2.541 64.971 62.300 0.217 0.000 1.007 101 V CB -0.853 31.136 31.823 0.277 0.000 0.638 101 V HN 0.682 nan 8.190 nan 0.000 0.445 102 Y N 2.470 122.767 120.300 -0.005 0.000 2.030 102 Y HA -0.348 4.202 4.550 -0.000 0.000 0.274 102 Y C 2.851 178.638 175.900 -0.189 0.000 1.153 102 Y CA 2.557 60.611 58.100 -0.078 0.000 1.115 102 Y CB -0.820 37.600 38.460 -0.067 0.000 0.969 102 Y HN 0.307 nan 8.280 nan 0.000 0.488 103 R N 0.474 120.627 120.500 -0.580 0.000 2.261 103 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 103 R C 0.464 176.356 176.300 -0.680 0.000 1.141 103 R CA 1.520 57.174 56.100 -0.744 0.000 1.001 103 R CB -0.774 29.262 30.300 -0.441 0.000 0.866 103 R HN 0.373 nan 8.270 nan 0.000 0.468 104 M N 1.966 121.202 119.600 -0.607 0.000 2.725 104 M HA 0.135 4.615 4.480 -0.000 0.000 0.322 104 M C 0.852 176.471 176.300 -1.135 0.000 1.393 104 M CA 0.482 55.331 55.300 -0.752 0.000 1.452 104 M CB 1.140 33.367 32.600 -0.621 0.000 1.242 104 M HN 0.556 nan 8.290 nan 0.000 0.487 105 G N 3.301 111.630 108.800 -0.785 0.000 3.847 105 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.360 105 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.360 105 G C 0.085 174.738 174.900 -0.410 0.000 1.945 105 G CA 1.017 45.768 45.100 -0.582 0.000 2.104 105 G HN 0.693 nan 8.290 nan 0.000 0.891 106 F N 1.539 121.455 119.950 -0.057 0.000 2.538 106 F HA 0.485 5.012 4.527 -0.000 0.000 0.371 106 F C 0.961 176.800 175.800 0.064 0.000 1.087 106 F CA -0.513 57.487 58.000 -0.001 0.000 1.250 106 F CB 0.171 39.169 39.000 -0.004 0.000 1.110 106 F HN 1.543 nan 8.300 nan 0.000 0.570 107 G N 1.165 110.113 108.800 0.246 0.000 3.421 107 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 107 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 107 G C 0.164 175.229 174.900 0.274 0.000 1.056 107 G CA -0.499 44.739 45.100 0.230 0.000 0.891 107 G HN 1.237 nan 8.290 nan 0.000 0.514 108 A N 2.010 124.902 122.820 0.119 0.000 1.840 108 A HA 0.531 4.851 4.320 -0.000 0.000 0.214 108 A C 1.729 179.196 177.584 -0.196 0.000 1.198 108 A CA 2.501 54.573 52.037 0.059 0.000 0.608 108 A CB -0.337 18.675 19.000 0.020 0.000 0.839 108 A HN 2.002 nan 8.150 nan 0.000 0.443 109 T N -1.156 113.288 114.554 -0.184 0.000 2.902 109 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 109 T C 0.534 175.094 174.700 -0.235 0.000 1.009 109 T CA -0.643 61.288 62.100 -0.281 0.000 1.051 109 T CB 0.742 69.524 68.868 -0.143 0.000 0.999 109 T HN 0.339 nan 8.240 nan 0.000 0.474 110 R N 2.681 123.016 120.500 -0.275 0.000 2.346 110 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 110 R C 1.523 177.800 176.300 -0.039 0.000 1.052 110 R CA 0.425 56.464 56.100 -0.101 0.000 1.116 110 R CB -0.184 30.060 30.300 -0.094 0.000 1.003 110 R HN 0.553 nan 8.270 nan 0.000 0.482 111 A N 0.291 123.080 122.820 -0.052 0.000 2.140 111 A HA 0.017 4.337 4.320 -0.000 0.000 0.209 111 A C 1.823 179.393 177.584 -0.023 0.000 1.181 111 A CA 0.048 52.072 52.037 -0.022 0.000 0.824 111 A CB 0.255 19.240 19.000 -0.025 0.000 0.879 111 A HN 0.261 nan 8.150 nan 0.000 0.480 112 E N 0.239 120.423 120.200 -0.027 0.000 2.011 112 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 112 E C 2.158 178.769 176.600 0.017 0.000 0.980 112 E CA 0.818 57.210 56.400 -0.014 0.000 0.814 112 E CB -0.214 29.484 29.700 -0.003 0.000 0.775 112 E HN 0.430 nan 8.360 nan 0.000 0.454 113 A N 1.724 124.584 122.820 0.065 0.000 2.054 113 A HA -0.299 4.021 4.320 -0.000 0.000 0.223 113 A C 2.091 179.728 177.584 0.088 0.000 1.169 113 A CA 1.901 54.014 52.037 0.127 0.000 0.655 113 A CB -0.722 18.396 19.000 0.198 0.000 0.812 113 A HN 0.233 nan 8.150 nan 0.000 0.462 114 R N -0.724 119.806 120.500 0.050 0.000 2.070 114 R HA -0.201 4.139 4.340 -0.000 0.000 0.227 114 R C 2.433 178.746 176.300 0.021 0.000 1.147 114 R CA 1.836 57.964 56.100 0.046 0.000 0.924 114 R CB -0.593 29.727 30.300 0.034 0.000 0.827 114 R HN 0.666 nan 8.270 nan 0.000 0.431 115 Q N 0.521 120.292 119.800 -0.048 0.000 2.065 115 Q HA -0.257 4.083 4.340 -0.000 0.000 0.213 115 Q C 2.245 178.169 176.000 -0.127 0.000 1.012 115 Q CA 3.088 58.776 55.803 -0.191 0.000 0.876 115 Q CB -0.460 28.067 28.738 -0.353 0.000 0.954 115 Q HN 0.515 nan 8.270 nan 0.000 0.413 116 L N -0.368 120.807 121.223 -0.079 0.000 2.011 116 L HA -0.335 4.005 4.340 -0.000 0.000 0.225 116 L C 2.404 179.301 176.870 0.046 0.000 1.084 116 L CA 1.842 56.674 54.840 -0.014 0.000 0.791 116 L CB -1.589 40.461 42.059 -0.015 0.000 0.898 116 L HN 0.175 nan 8.230 nan 0.000 0.440 117 V N -0.564 119.379 119.914 0.049 0.000 2.215 117 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 117 V C 2.278 178.421 176.094 0.082 0.000 1.054 117 V CA 2.386 64.717 62.300 0.051 0.000 1.012 117 V CB -0.774 31.090 31.823 0.067 0.000 0.639 117 V HN 0.533 nan 8.190 nan 0.000 0.448 118 S N -1.130 114.656 115.700 0.144 0.000 2.906 118 S HA -0.011 4.459 4.470 -0.000 0.000 0.234 118 S C 0.519 175.267 174.600 0.247 0.000 0.973 118 S CA 0.012 58.312 58.200 0.165 0.000 1.036 118 S CB -0.879 62.422 63.200 0.168 0.000 0.798 118 S HN 0.756 nan 8.310 nan 0.000 0.498 119 H N 0.600 119.669 119.070 -0.002 0.000 2.790 119 H HA 0.412 4.968 4.556 -0.000 0.000 0.232 119 H C 0.554 175.872 175.328 -0.017 0.000 1.313 119 H CA -0.598 55.446 56.048 -0.006 0.000 1.011 119 H CB 0.253 30.014 29.762 -0.003 0.000 2.105 119 H HN 0.136 nan 8.280 nan 0.000 0.580 120 K N -0.754 119.671 120.400 0.041 0.000 3.577 120 K HA -0.209 4.111 4.320 -0.000 0.000 0.300 120 K C 0.572 177.171 176.600 -0.001 0.000 1.235 120 K CA 1.156 57.445 56.287 0.004 0.000 1.028 120 K CB -1.460 31.038 32.500 -0.004 0.000 1.306 120 K HN 0.391 nan 8.250 nan 0.000 0.432 121 A N 1.320 124.152 122.820 0.019 0.000 3.258 121 A HA 0.519 4.839 4.320 -0.000 0.000 0.275 121 A C 0.120 177.670 177.584 -0.056 0.000 1.452 121 A CA -0.249 51.780 52.037 -0.015 0.000 1.120 121 A CB -0.130 18.872 19.000 0.003 0.000 1.107 121 A HN 0.229 nan 8.150 nan 0.000 0.651 122 I N 0.008 120.536 120.570 -0.069 0.000 2.841 122 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 122 I C -0.511 175.545 176.117 -0.101 0.000 1.304 122 I CA -0.559 60.678 61.300 -0.106 0.000 1.019 122 I CB 2.420 40.368 38.000 -0.086 0.000 1.282 122 I HN 0.515 nan 8.210 nan 0.000 0.432 123 M N 5.666 125.200 119.600 -0.109 0.000 2.578 123 M HA 0.862 5.341 4.480 -0.000 0.000 0.321 123 M C -2.063 174.203 176.300 -0.055 0.000 1.182 123 M CA -0.384 54.868 55.300 -0.079 0.000 0.965 123 M CB 2.485 35.045 32.600 -0.066 0.000 1.694 123 M HN 0.398 nan 8.290 nan 0.000 0.461 124 V N 4.066 123.960 119.914 -0.034 0.000 2.852 124 V HA 0.278 4.398 4.120 -0.000 0.000 0.300 124 V C 0.002 176.122 176.094 0.042 0.000 1.205 124 V CA -0.135 62.176 62.300 0.018 0.000 0.940 124 V CB 1.803 33.636 31.823 0.017 0.000 1.047 124 V HN 1.156 nan 8.190 nan 0.000 0.429 125 N N 2.785 121.528 118.700 0.071 0.000 2.804 125 N HA -0.188 4.552 4.740 -0.000 0.000 0.220 125 N C 0.531 176.068 175.510 0.045 0.000 0.878 125 N CA 2.939 56.031 53.050 0.070 0.000 1.387 125 N CB -0.889 37.650 38.487 0.087 0.000 0.940 125 N HN 2.192 nan 8.380 nan 0.000 0.592 126 G N -0.605 108.212 108.800 0.028 0.000 2.508 126 G HA2 0.265 4.225 3.960 -0.000 0.000 0.232 126 G HA3 0.265 4.225 3.960 -0.000 0.000 0.232 126 G C -0.400 174.503 174.900 0.005 0.000 1.450 126 G CA 0.148 45.257 45.100 0.015 0.000 0.923 126 G HN 0.550 nan 8.290 nan 0.000 0.559 127 R N -1.611 118.882 120.500 -0.013 0.000 3.110 127 R HA 0.421 4.761 4.340 -0.000 0.000 0.287 127 R C -0.718 175.545 176.300 -0.061 0.000 0.969 127 R CA -0.388 55.696 56.100 -0.027 0.000 0.828 127 R CB 0.668 30.960 30.300 -0.013 0.000 1.354 127 R HN 0.747 nan 8.270 nan 0.000 0.524 128 V N 1.646 121.522 119.914 -0.064 0.000 2.775 128 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 128 V C -0.833 175.170 176.094 -0.150 0.000 1.062 128 V CA 0.271 62.520 62.300 -0.085 0.000 1.063 128 V CB 1.370 33.159 31.823 -0.057 0.000 0.994 128 V HN 0.429 nan 8.190 nan 0.000 0.483 129 V N 7.231 127.035 119.914 -0.182 0.000 2.637 129 V HA 0.298 4.417 4.120 -0.000 0.000 0.274 129 V C 0.256 176.250 176.094 -0.166 0.000 1.004 129 V CA -0.311 61.809 62.300 -0.301 0.000 0.894 129 V CB 1.218 32.678 31.823 -0.605 0.000 1.046 129 V HN 0.980 nan 8.190 nan 0.000 0.467 130 N N 2.887 121.536 118.700 -0.086 0.000 2.336 130 N HA 0.111 4.851 4.740 -0.000 0.000 0.189 130 N C -0.006 175.519 175.510 0.026 0.000 1.113 130 N CA 0.010 53.050 53.050 -0.017 0.000 0.858 130 N CB 0.508 38.990 38.487 -0.007 0.000 0.970 130 N HN 0.516 nan 8.380 nan 0.000 0.471 131 I N 1.489 122.078 120.570 0.030 0.000 2.312 131 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 131 I C 1.373 177.585 176.117 0.158 0.000 1.031 131 I CA -0.427 60.943 61.300 0.117 0.000 1.293 131 I CB 1.214 39.330 38.000 0.194 0.000 1.403 131 I HN 0.158 nan 8.210 nan 0.000 0.484 132 A N 4.567 127.477 122.820 0.150 0.000 1.841 132 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 132 A C 2.055 179.760 177.584 0.202 0.000 1.199 132 A CA 1.963 54.095 52.037 0.158 0.000 0.621 132 A CB -0.910 18.172 19.000 0.137 0.000 0.835 132 A HN 0.740 nan 8.150 nan 0.000 0.445 133 S N -1.551 114.276 115.700 0.212 0.000 2.805 133 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 133 S C 0.381 175.140 174.600 0.265 0.000 0.968 133 S CA -0.151 58.190 58.200 0.235 0.000 0.976 133 S CB -1.058 62.316 63.200 0.289 0.000 0.787 133 S HN 0.408 nan 8.310 nan 0.000 0.533 134 Y N 2.906 123.284 120.300 0.129 0.000 2.811 134 Y HA -0.005 4.545 4.550 -0.000 0.000 0.334 134 Y C 0.675 176.641 175.900 0.109 0.000 1.247 134 Y CA 0.096 58.261 58.100 0.109 0.000 1.526 134 Y CB 0.330 38.842 38.460 0.087 0.000 1.284 134 Y HN 0.355 nan 8.280 nan 0.000 0.586 135 Q N 4.836 124.426 119.800 -0.350 0.000 2.296 135 Q HA 0.312 4.652 4.340 -0.000 0.000 0.263 135 Q C -0.883 174.945 176.000 -0.287 0.000 1.026 135 Q CA -0.449 55.209 55.803 -0.241 0.000 0.912 135 Q CB 0.508 29.105 28.738 -0.234 0.000 1.198 135 Q HN 0.683 nan 8.270 nan 0.000 0.407 136 V N 3.755 123.633 119.914 -0.061 0.000 2.838 136 V HA 0.072 4.192 4.120 -0.000 0.000 0.356 136 V C 0.020 175.989 176.094 -0.208 0.000 1.302 136 V CA -0.441 61.863 62.300 0.007 0.000 1.495 136 V CB -0.632 31.272 31.823 0.136 0.000 1.505 136 V HN 0.868 nan 8.190 nan 0.000 0.574 137 S N 2.693 118.274 115.700 -0.198 0.000 2.952 137 S HA -0.015 4.455 4.470 -0.000 0.000 0.351 137 S C -1.722 172.654 174.600 -0.374 0.000 1.211 137 S CA -0.493 57.560 58.200 -0.246 0.000 1.002 137 S CB -0.385 62.738 63.200 -0.128 0.000 0.702 137 S HN 0.528 nan 8.310 nan 0.000 0.495 138 P HA 0.151 nan 4.420 nan 0.000 0.270 138 P C 0.160 177.445 177.300 -0.025 0.000 1.227 138 P CA -0.039 62.815 63.100 -0.409 0.000 0.788 138 P CB 0.064 31.695 31.700 -0.114 0.000 0.926 139 N N -2.108 116.690 118.700 0.163 0.000 2.778 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 139 N C -0.392 175.175 175.510 0.096 0.000 1.069 139 N CA 1.465 54.593 53.050 0.130 0.000 0.831 139 N CB -1.517 37.022 38.487 0.086 0.000 1.142 139 N HN 0.479 nan 8.380 nan 0.000 0.573 140 D N -0.813 119.644 120.400 0.095 0.000 2.387 140 D HA 0.572 5.212 4.640 -0.000 0.000 0.255 140 D C 0.292 176.681 176.300 0.149 0.000 1.081 140 D CA -0.392 53.666 54.000 0.096 0.000 0.994 140 D CB 1.366 42.208 40.800 0.071 0.000 1.127 140 D HN -0.007 nan 8.370 nan 0.000 0.513 141 V N -0.735 119.254 119.914 0.124 0.000 2.443 141 V HA 0.592 4.712 4.120 -0.000 0.000 0.293 141 V C 0.235 176.401 176.094 0.121 0.000 1.021 141 V CA -0.976 61.398 62.300 0.123 0.000 0.848 141 V CB 0.896 32.770 31.823 0.086 0.000 0.998 141 V HN 0.364 nan 8.190 nan 0.000 0.424 142 V N 3.127 123.135 119.914 0.156 0.000 3.369 142 V HA 1.060 5.180 4.120 -0.000 0.000 0.309 142 V C 0.283 176.462 176.094 0.142 0.000 1.069 142 V CA 0.684 63.081 62.300 0.162 0.000 1.042 142 V CB 1.525 33.495 31.823 0.244 0.000 1.192 142 V HN 2.108 nan 8.190 nan 0.000 0.447 143 S N 0.784 116.523 115.700 0.065 0.000 2.710 143 S HA 0.402 4.872 4.470 -0.000 0.000 0.283 143 S C -1.178 173.147 174.600 -0.457 0.000 1.181 143 S CA -0.426 57.696 58.200 -0.131 0.000 1.217 143 S CB -0.290 62.886 63.200 -0.040 0.000 1.247 143 S HN 1.168 nan 8.310 nan 0.000 0.432 144 I N 1.032 121.339 120.570 -0.439 0.000 2.465 144 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 144 I C 0.273 176.280 176.117 -0.183 0.000 1.014 144 I CA -0.632 60.450 61.300 -0.363 0.000 1.093 144 I CB 1.814 39.567 38.000 -0.412 0.000 1.267 144 I HN 0.578 nan 8.210 nan 0.000 0.431 145 R N 2.818 123.238 120.500 -0.133 0.000 2.594 145 R HA 0.054 4.394 4.340 -0.000 0.000 0.272 145 R C 0.794 177.054 176.300 -0.067 0.000 1.074 145 R CA -0.153 55.898 56.100 -0.083 0.000 1.105 145 R CB 0.678 30.940 30.300 -0.064 0.000 1.008 145 R HN 0.607 nan 8.270 nan 0.000 0.472 146 E N 1.569 121.741 120.200 -0.048 0.000 2.510 146 E HA -0.147 4.203 4.350 -0.000 0.000 0.202 146 E C 0.198 176.780 176.600 -0.031 0.000 1.072 146 E CA 1.209 57.587 56.400 -0.036 0.000 0.883 146 E CB 0.223 29.908 29.700 -0.026 0.000 0.818 146 E HN 0.313 nan 8.360 nan 0.000 0.548 147 K N -1.179 119.201 120.400 -0.034 0.000 2.387 147 K HA 0.330 4.650 4.320 -0.000 0.000 0.198 147 K C -0.009 176.574 176.600 -0.027 0.000 1.022 147 K CA 0.553 56.824 56.287 -0.026 0.000 1.128 147 K CB 1.278 33.764 32.500 -0.022 0.000 0.853 147 K HN 0.040 nan 8.250 nan 0.000 0.523 148 A N -0.292 122.505 122.820 -0.038 0.000 2.898 148 A HA 0.175 4.495 4.320 -0.000 0.000 0.192 148 A C 0.721 178.272 177.584 -0.055 0.000 1.090 148 A CA -0.436 51.578 52.037 -0.039 0.000 1.273 148 A CB -0.110 18.867 19.000 -0.039 0.000 1.224 148 A HN 0.085 nan 8.150 nan 0.000 0.561 149 K N 0.634 121.004 120.400 -0.050 0.000 1.997 149 K HA 0.057 4.377 4.320 -0.000 0.000 0.212 149 K C 1.016 177.598 176.600 -0.030 0.000 1.033 149 K CA 1.156 57.411 56.287 -0.053 0.000 0.950 149 K CB -0.111 32.364 32.500 -0.042 0.000 0.751 149 K HN 0.105 nan 8.250 nan 0.000 0.444 150 K N 2.071 122.460 120.400 -0.019 0.000 2.989 150 K HA -0.034 4.286 4.320 -0.000 0.000 0.264 150 K C 0.684 177.279 176.600 -0.009 0.000 1.228 150 K CA 0.194 56.476 56.287 -0.009 0.000 1.186 150 K CB -0.282 32.214 32.500 -0.007 0.000 1.409 150 K HN 0.233 nan 8.250 nan 0.000 0.271 151 Q N -0.474 119.319 119.800 -0.011 0.000 1.143 151 Q HA -0.071 4.269 4.340 -0.000 0.000 0.739 151 Q C 0.825 176.824 176.000 -0.002 0.000 0.893 151 Q CA 1.855 57.653 55.803 -0.009 0.000 0.896 151 Q CB 0.031 28.762 28.738 -0.012 0.000 1.022 151 Q HN 0.438 nan 8.270 nan 0.000 0.286 152 S N -2.132 113.569 115.700 0.002 0.000 5.452 152 S HA 0.017 4.487 4.470 -0.000 0.000 0.133 152 S C 1.377 175.984 174.600 0.011 0.000 1.088 152 S CA 0.257 58.460 58.200 0.005 0.000 1.304 152 S CB -0.689 62.513 63.200 0.003 0.000 2.087 152 S HN 0.523 nan 8.310 nan 0.000 0.718 153 R N 1.772 122.279 120.500 0.011 0.000 2.200 153 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 153 R C 1.961 178.281 176.300 0.035 0.000 1.127 153 R CA 1.479 57.590 56.100 0.019 0.000 0.989 153 R CB -1.282 29.027 30.300 0.014 0.000 0.869 153 R HN 0.316 nan 8.270 nan 0.000 0.459 154 V N 2.338 122.273 119.914 0.036 0.000 2.278 154 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 154 V C 2.047 178.188 176.094 0.079 0.000 1.062 154 V CA 2.488 64.826 62.300 0.063 0.000 1.038 154 V CB -0.347 31.496 31.823 0.034 0.000 0.646 154 V HN 0.669 nan 8.190 nan 0.000 0.447 155 K N 0.842 121.272 120.400 0.049 0.000 2.116 155 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 155 K C 2.159 178.777 176.600 0.031 0.000 1.052 155 K CA 1.283 57.594 56.287 0.040 0.000 0.952 155 K CB -0.693 31.822 32.500 0.024 0.000 0.729 155 K HN 0.454 nan 8.250 nan 0.000 0.446 156 A N 1.264 124.101 122.820 0.028 0.000 2.272 156 A HA 0.042 4.362 4.320 -0.000 0.000 0.213 156 A C 2.096 179.698 177.584 0.031 0.000 1.183 156 A CA 1.471 53.522 52.037 0.023 0.000 0.719 156 A CB -0.537 18.474 19.000 0.018 0.000 0.771 156 A HN 0.499 nan 8.150 nan 0.000 0.484 157 A N -0.613 122.234 122.820 0.046 0.000 1.944 157 A HA 0.322 4.642 4.320 -0.000 0.000 0.209 157 A C 1.760 179.362 177.584 0.031 0.000 1.328 157 A CA 0.587 52.659 52.037 0.059 0.000 0.693 157 A CB -0.510 18.549 19.000 0.098 0.000 0.994 157 A HN 0.343 nan 8.150 nan 0.000 0.485 158 L N 1.162 122.401 121.223 0.026 0.000 2.270 158 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 158 L C 2.533 179.383 176.870 -0.033 0.000 1.107 158 L CA 1.994 56.822 54.840 -0.020 0.000 0.772 158 L CB -0.737 41.329 42.059 0.012 0.000 0.902 158 L HN 0.750 nan 8.230 nan 0.000 0.439 159 E N 1.105 121.299 120.200 -0.011 0.000 2.015 159 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 159 E C 2.048 178.633 176.600 -0.025 0.000 0.991 159 E CA 1.449 57.839 56.400 -0.016 0.000 0.802 159 E CB -0.539 29.158 29.700 -0.004 0.000 0.759 159 E HN 0.459 nan 8.360 nan 0.000 0.447 160 L N -0.461 120.754 121.223 -0.013 0.000 2.465 160 L HA 0.217 4.557 4.340 -0.000 0.000 0.224 160 L C 2.387 179.233 176.870 -0.041 0.000 1.145 160 L CA 1.530 56.361 54.840 -0.015 0.000 0.834 160 L CB -1.644 40.421 42.059 0.009 0.000 0.944 160 L HN 0.217 nan 8.230 nan 0.000 0.451 161 A N 1.346 124.126 122.820 -0.067 0.000 1.972 161 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 161 A C 2.329 179.829 177.584 -0.140 0.000 1.169 161 A CA 1.504 53.456 52.037 -0.141 0.000 0.635 161 A CB -0.558 18.328 19.000 -0.190 0.000 0.810 161 A HN 0.658 nan 8.150 nan 0.000 0.446 162 E N 0.022 120.162 120.200 -0.100 0.000 2.095 162 E HA -0.397 3.953 4.350 -0.000 0.000 0.212 162 E C 1.952 178.500 176.600 -0.087 0.000 1.044 162 E CA 2.189 58.536 56.400 -0.087 0.000 0.857 162 E CB -0.359 29.305 29.700 -0.059 0.000 0.764 162 E HN 0.687 nan 8.360 nan 0.000 0.462 163 Q N 0.215 119.973 119.800 -0.070 0.000 2.016 163 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 163 Q C 0.417 176.369 176.000 -0.080 0.000 0.978 163 Q CA 1.099 56.865 55.803 -0.060 0.000 0.833 163 Q CB -0.063 28.652 28.738 -0.038 0.000 0.895 163 Q HN 0.101 nan 8.270 nan 0.000 0.427 164 R N 2.306 122.745 120.500 -0.101 0.000 2.502 164 R HA -0.011 4.329 4.340 -0.000 0.000 0.292 164 R C -0.199 176.004 176.300 -0.162 0.000 0.998 164 R CA -0.045 55.973 56.100 -0.137 0.000 1.056 164 R CB -0.423 29.773 30.300 -0.174 0.000 0.939 164 R HN 0.142 nan 8.270 nan 0.000 0.411 165 E N 3.118 123.234 120.200 -0.141 0.000 2.614 165 E HA -0.105 4.245 4.350 -0.000 0.000 0.245 165 E C -0.592 175.902 176.600 -0.175 0.000 1.039 165 E CA 0.491 56.816 56.400 -0.126 0.000 0.948 165 E CB 0.006 29.655 29.700 -0.084 0.000 0.937 165 E HN 0.173 nan 8.360 nan 0.000 0.498 166 K N 6.579 126.869 120.400 -0.182 0.000 2.491 166 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 166 K C -1.919 174.512 176.600 -0.282 0.000 1.026 166 K CA -1.028 55.113 56.287 -0.243 0.000 1.070 166 K CB 0.140 32.517 32.500 -0.204 0.000 0.887 166 K HN 0.514 nan 8.250 nan 0.000 0.481 167 P HA -0.033 nan 4.420 nan 0.000 0.265 167 P C -0.027 176.906 177.300 -0.611 0.000 1.222 167 P CA 0.071 62.719 63.100 -0.754 0.000 0.767 167 P CB 0.885 31.903 31.700 -1.137 0.000 0.801 168 T N 1.311 115.692 114.554 -0.288 0.000 2.821 168 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 168 T C 1.027 175.708 174.700 -0.032 0.000 1.046 168 T CA 1.106 63.174 62.100 -0.053 0.000 1.139 168 T CB -0.494 68.453 68.868 0.131 0.000 0.871 168 T HN 0.654 nan 8.240 nan 0.000 0.454 169 W N 2.959 124.168 121.300 -0.151 0.000 3.447 169 W HA 0.570 5.230 4.660 -0.000 0.000 0.348 169 W C -0.551 175.795 176.519 -0.289 0.000 1.220 169 W CA -1.187 56.053 57.345 -0.175 0.000 1.809 169 W CB -0.729 28.636 29.460 -0.160 0.000 1.040 169 W HN 0.080 nan 8.180 nan 0.000 0.735 170 L N -1.955 118.938 121.223 -0.550 0.000 2.611 170 L HA 0.471 4.811 4.340 -0.000 0.000 0.260 170 L C -1.072 175.587 176.870 -0.352 0.000 0.924 170 L CA -1.864 52.692 54.840 -0.475 0.000 0.901 170 L CB 1.269 42.911 42.059 -0.695 0.000 1.369 170 L HN 0.030 nan 8.230 nan 0.000 0.415 171 E N 2.788 122.863 120.200 -0.208 0.000 2.167 171 E HA 0.302 4.652 4.350 -0.000 0.000 0.247 171 E C -0.531 175.986 176.600 -0.138 0.000 0.961 171 E CA -0.758 55.545 56.400 -0.161 0.000 0.797 171 E CB 2.191 31.833 29.700 -0.097 0.000 1.182 171 E HN 0.563 nan 8.360 nan 0.000 0.437 172 V N 3.738 123.541 119.914 -0.185 0.000 2.403 172 V HA -0.014 4.106 4.120 -0.000 0.000 0.265 172 V C -0.123 175.911 176.094 -0.100 0.000 1.034 172 V CA -0.228 61.981 62.300 -0.152 0.000 1.036 172 V CB 0.186 31.861 31.823 -0.246 0.000 1.032 172 V HN 0.461 nan 8.190 nan 0.000 0.478 173 D N 5.445 125.816 120.400 -0.049 0.000 2.455 173 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 173 D C 1.071 177.357 176.300 -0.024 0.000 1.138 173 D CA 0.804 54.785 54.000 -0.032 0.000 0.877 173 D CB 1.929 42.722 40.800 -0.010 0.000 1.187 173 D HN 0.704 nan 8.370 nan 0.000 0.451 174 A N 3.128 125.931 122.820 -0.030 0.000 1.873 174 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 174 A C 1.921 179.503 177.584 -0.003 0.000 1.193 174 A CA 2.232 54.253 52.037 -0.026 0.000 0.629 174 A CB -0.684 18.299 19.000 -0.028 0.000 0.826 174 A HN 0.631 nan 8.150 nan 0.000 0.447 175 G N -0.358 108.443 108.800 0.003 0.000 2.497 175 G HA2 0.067 4.027 3.960 -0.000 0.000 0.210 175 G HA3 0.067 4.027 3.960 -0.000 0.000 0.210 175 G C 1.230 176.144 174.900 0.022 0.000 1.177 175 G CA 0.788 45.895 45.100 0.010 0.000 0.822 175 G HN 0.614 nan 8.290 nan 0.000 0.550 176 K N 0.775 121.188 120.400 0.022 0.000 2.446 176 K HA 0.347 4.667 4.320 -0.000 0.000 0.203 176 K C 0.765 177.390 176.600 0.043 0.000 1.027 176 K CA -0.264 56.036 56.287 0.022 0.000 1.166 176 K CB -0.076 32.431 32.500 0.012 0.000 0.869 176 K HN 0.175 nan 8.250 nan 0.000 0.504 177 M N -0.529 119.121 119.600 0.083 0.000 2.427 177 M HA -0.208 4.272 4.480 -0.000 0.000 0.204 177 M C -0.378 176.007 176.300 0.141 0.000 0.413 177 M CA 0.739 56.148 55.300 0.181 0.000 0.507 177 M CB -2.788 29.921 32.600 0.182 0.000 1.823 177 M HN 0.479 nan 8.290 nan 0.000 0.859 178 E N 1.579 121.824 120.200 0.075 0.000 2.148 178 E HA 0.419 4.769 4.350 -0.000 0.000 0.308 178 E C 1.068 177.695 176.600 0.045 0.000 1.278 178 E CA 0.409 56.841 56.400 0.054 0.000 1.368 178 E CB -0.174 29.543 29.700 0.027 0.000 1.229 178 E HN 0.461 nan 8.360 nan 0.000 0.494 179 G N 2.886 111.736 108.800 0.084 0.000 2.865 179 G HA2 0.052 4.012 3.960 -0.000 0.000 0.292 179 G HA3 0.052 4.012 3.960 -0.000 0.000 0.292 179 G C -0.022 174.912 174.900 0.057 0.000 0.800 179 G CA -0.461 44.661 45.100 0.036 0.000 1.838 179 G HN 0.301 nan 8.290 nan 0.000 0.535 180 T N 1.949 116.521 114.554 0.031 0.000 2.884 180 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 180 T C -0.313 174.437 174.700 0.084 0.000 0.998 180 T CA 0.078 62.223 62.100 0.075 0.000 1.124 180 T CB 1.170 70.071 68.868 0.055 0.000 0.931 180 T HN 0.303 nan 8.240 nan 0.000 0.531 181 F N 3.175 123.144 119.950 0.032 0.000 2.391 181 F HA 0.340 4.867 4.527 -0.000 0.000 0.359 181 F C 1.164 177.010 175.800 0.076 0.000 1.122 181 F CA -0.460 57.573 58.000 0.055 0.000 1.120 181 F CB 0.726 39.780 39.000 0.090 0.000 1.142 181 F HN 0.528 nan 8.300 nan 0.000 0.483 182 K N 5.264 125.804 120.400 0.234 0.000 2.057 182 K HA 0.163 4.482 4.320 -0.000 0.000 0.209 182 K C -0.012 176.797 176.600 0.349 0.000 1.028 182 K CA 0.504 56.932 56.287 0.235 0.000 0.950 182 K CB 0.365 32.935 32.500 0.117 0.000 0.784 182 K HN 0.702 nan 8.250 nan 0.000 0.448 183 R N 0.271 120.992 120.500 0.368 0.000 2.912 183 R HA 0.364 4.704 4.340 -0.000 0.000 0.262 183 R C -1.057 175.471 176.300 0.380 0.000 1.057 183 R CA -1.009 55.277 56.100 0.311 0.000 0.981 183 R CB 1.046 31.452 30.300 0.178 0.000 1.201 183 R HN -0.136 nan 8.270 nan 0.000 0.484 184 K N 1.634 122.159 120.400 0.209 0.000 2.338 184 K HA 0.184 4.504 4.320 -0.000 0.000 0.290 184 K C -2.213 174.316 176.600 -0.119 0.000 1.069 184 K CA -1.609 54.748 56.287 0.116 0.000 0.941 184 K CB 0.364 32.900 32.500 0.060 0.000 1.023 184 K HN 0.315 nan 8.250 nan 0.000 0.477 185 P HA -0.120 nan 4.420 nan 0.000 0.253 185 P C -0.209 176.841 177.300 -0.416 0.000 1.170 185 P CA 0.459 63.077 63.100 -0.804 0.000 0.806 185 P CB 0.275 31.308 31.700 -1.111 0.000 0.775 186 E N 3.187 123.198 120.200 -0.316 0.000 2.390 186 E HA -0.024 4.326 4.350 -0.000 0.000 0.261 186 E C 1.432 177.909 176.600 -0.205 0.000 1.076 186 E CA -0.147 56.140 56.400 -0.189 0.000 0.905 186 E CB 0.698 30.327 29.700 -0.119 0.000 0.984 186 E HN 0.395 nan 8.360 nan 0.000 0.427 187 R N 1.660 122.084 120.500 -0.128 0.000 2.241 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.224 187 R C 1.527 177.779 176.300 -0.079 0.000 1.101 187 R CA 1.474 57.515 56.100 -0.097 0.000 0.995 187 R CB -0.335 29.935 30.300 -0.050 0.000 0.870 187 R HN 0.442 nan 8.270 nan 0.000 0.463 188 S N 2.863 118.518 115.700 -0.076 0.000 2.523 188 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 188 S C 1.366 175.948 174.600 -0.031 0.000 1.062 188 S CA 1.480 59.654 58.200 -0.043 0.000 1.207 188 S CB -1.019 62.160 63.200 -0.036 0.000 1.151 188 S HN 0.659 nan 8.310 nan 0.000 0.408 189 D N 1.324 121.705 120.400 -0.031 0.000 2.400 189 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 189 D C -0.125 176.194 176.300 0.031 0.000 1.077 189 D CA 0.098 54.122 54.000 0.040 0.000 0.943 189 D CB -0.458 40.428 40.800 0.144 0.000 0.882 189 D HN 0.194 nan 8.370 nan 0.000 0.529 190 L N 1.512 122.700 121.223 -0.057 0.000 2.265 190 L HA 0.084 4.424 4.340 -0.000 0.000 0.288 190 L C 0.272 177.171 176.870 0.048 0.000 1.058 190 L CA -0.616 54.200 54.840 -0.039 0.000 0.809 190 L CB 1.358 43.350 42.059 -0.111 0.000 1.179 190 L HN -0.185 nan 8.230 nan 0.000 0.429 191 S N 4.181 119.945 115.700 0.106 0.000 3.159 191 S HA 0.188 4.658 4.470 -0.000 0.000 0.375 191 S C 0.457 175.132 174.600 0.126 0.000 1.068 191 S CA 0.411 58.696 58.200 0.142 0.000 1.678 191 S CB -0.598 62.736 63.200 0.222 0.000 1.160 191 S HN 0.683 nan 8.310 nan 0.000 0.605 192 A N 3.081 125.955 122.820 0.090 0.000 3.156 192 A HA 0.356 4.676 4.320 -0.000 0.000 0.311 192 A C 0.778 178.392 177.584 0.051 0.000 1.129 192 A CA -0.680 51.397 52.037 0.066 0.000 0.809 192 A CB 0.497 19.522 19.000 0.043 0.000 1.257 192 A HN 0.642 nan 8.150 nan 0.000 0.491 193 D N 1.244 121.677 120.400 0.055 0.000 2.323 193 D HA -0.067 4.573 4.640 -0.000 0.000 0.209 193 D C 0.709 177.030 176.300 0.034 0.000 0.973 193 D CA -0.062 53.960 54.000 0.037 0.000 0.874 193 D CB 0.086 40.907 40.800 0.034 0.000 0.930 193 D HN 0.366 nan 8.370 nan 0.000 0.521 194 I N 3.262 123.859 120.570 0.046 0.000 2.996 194 I HA -0.160 4.010 4.170 -0.000 0.000 0.310 194 I C 0.125 176.268 176.117 0.044 0.000 1.225 194 I CA 0.495 61.823 61.300 0.046 0.000 1.442 194 I CB -0.365 37.672 38.000 0.063 0.000 1.334 194 I HN 0.177 nan 8.210 nan 0.000 0.550 195 N N 7.237 125.965 118.700 0.047 0.000 2.555 195 N HA 0.026 4.766 4.740 -0.000 0.000 0.244 195 N C 0.775 176.336 175.510 0.085 0.000 1.114 195 N CA -0.481 52.607 53.050 0.064 0.000 0.963 195 N CB 1.028 39.555 38.487 0.067 0.000 1.276 195 N HN 0.615 nan 8.380 nan 0.000 0.510 196 E N 2.537 122.787 120.200 0.083 0.000 2.051 196 E HA -0.323 4.027 4.350 -0.000 0.000 0.192 196 E C 1.034 177.699 176.600 0.108 0.000 0.991 196 E CA 1.359 57.806 56.400 0.079 0.000 0.799 196 E CB -0.242 29.493 29.700 0.058 0.000 0.748 196 E HN 0.706 nan 8.360 nan 0.000 0.449 197 H N 1.062 120.141 119.070 0.016 0.000 2.237 197 H HA -0.239 4.317 4.556 -0.000 0.000 0.266 197 H C 2.178 177.525 175.328 0.033 0.000 1.136 197 H CA 2.805 58.865 56.048 0.020 0.000 1.236 197 H CB -0.750 29.024 29.762 0.019 0.000 1.480 197 H HN 0.199 nan 8.280 nan 0.000 0.570 198 L N -0.331 120.949 121.223 0.095 0.000 2.201 198 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 198 L C 2.480 179.371 176.870 0.035 0.000 1.105 198 L CA 1.043 55.904 54.840 0.035 0.000 0.775 198 L CB -0.313 41.789 42.059 0.071 0.000 0.913 198 L HN 0.384 nan 8.230 nan 0.000 0.440 199 I N -0.782 119.812 120.570 0.039 0.000 2.400 199 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 199 I C 2.710 178.826 176.117 -0.002 0.000 1.109 199 I CA 0.997 62.306 61.300 0.015 0.000 1.425 199 I CB -0.613 37.399 38.000 0.021 0.000 1.094 199 I HN 0.154 nan 8.210 nan 0.000 0.425 200 V N 1.087 121.012 119.914 0.018 0.000 2.380 200 V HA -0.279 3.840 4.120 -0.000 0.000 0.251 200 V C 1.914 178.060 176.094 0.088 0.000 1.063 200 V CA 2.226 64.550 62.300 0.040 0.000 1.055 200 V CB -0.634 31.169 31.823 -0.034 0.000 0.657 200 V HN 0.488 nan 8.190 nan 0.000 0.455 201 E N -0.149 120.063 120.200 0.020 0.000 2.447 201 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 201 E C 1.644 178.305 176.600 0.101 0.000 1.028 201 E CA 0.552 56.968 56.400 0.026 0.000 0.876 201 E CB 0.181 29.830 29.700 -0.085 0.000 0.885 201 E HN 0.579 nan 8.360 nan 0.000 0.500 202 L N 0.171 121.491 121.223 0.161 0.000 2.650 202 L HA -0.001 4.339 4.340 -0.000 0.000 0.235 202 L C -0.177 176.940 176.870 0.412 0.000 1.149 202 L CA 0.947 55.938 54.840 0.252 0.000 0.887 202 L CB -0.087 42.132 42.059 0.268 0.000 1.021 202 L HN 0.055 nan 8.230 nan 0.000 0.441 203 Y N -0.193 120.061 120.300 -0.077 0.000 2.553 203 Y HA 0.471 5.021 4.550 -0.000 0.000 0.369 203 Y C 0.269 176.147 175.900 -0.036 0.000 0.964 203 Y CA -0.534 57.464 58.100 -0.169 0.000 1.156 203 Y CB 0.416 38.523 38.460 -0.588 0.000 1.218 203 Y HN 0.212 nan 8.280 nan 0.000 0.630 204 S N 0.253 115.996 115.700 0.073 0.000 2.597 204 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 204 S C -1.712 172.891 174.600 0.005 0.000 1.132 204 S CA -1.071 57.152 58.200 0.038 0.000 0.835 204 S CB 2.577 65.815 63.200 0.063 0.000 1.092 204 S HN 0.154 nan 8.310 nan 0.000 0.457 205 K N 0.000 120.395 120.400 -0.009 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 205 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543